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Isoform 3 of Peroxisomal coenzyme A diphosphatase NUDT7 AlphaSync

Canonical isoform description: Fatty acyl-coenzyme A (CoA) diphosphatase that hydrolyzes fatty acyl-CoA to yield acyl-4'-phosphopantetheine and adenosine 3',5'-bisphosphate1,2,3. Cleaves CoA, CoA esters and oxidized CoA with similar efficiencies4. Preferentially hydrolyzes medium-chain acyl-CoAs and bile acid-CoAs5. Has no activity toward NDP-sugars, CDP-alcohols, (deoxy)nucleoside 5'-triphosphates, nucleoside 5'-di or monophosphates, diadenosine polyphosphates, NAD, NADH, NADP, NADPH or thymidine-5'-monophospho-p-nitrophenyl ester6. May be required to eliminate oxidized CoA from peroxisomes, or regulate CoA and acyl-CoA levels in this organelle in response to metabolic demand7. Does not play a role in U8 snoRNA decapping activity8. Binds U8 snoRNA9. Exhibits decapping activity towards dpCoA-capped RNAs in vitro10.

AlphaFold DB , UniProt , Accession Q99P30-3 (canonical: Q99P30), Species MOUSE (Mus musculus, Mouse), Gene Nudt7, Length 216 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
1M38.6Very low54.6Low245 Ų245117.4 Ų117.4100%1.20768%0.675SS**  0113.70-70.6-179.9174.600107.6R3M1-R3 PolarHBondContact O-N 3.39Å
2S40.3Very low56Low124 Ų124109.9 Ų109.987%0.86763%0.627SS**  trans-67.7122.1-179.1-47.10000109
3R43.2Very low57.4Low232 Ų232106.2 Ų106.288%0.87561%0.605SS**  trans-55.5140.1168.4-82.5-179.2170-174.5-4.1108.2M1 C5M1-R3 PolarHBondContact O-N 3.39Å; R3-C5 PolarHBondContact O-N 3.03Å
4P46.9Very low59.3Low128 Ų128105.8 Ų105.883%0.83160%0.6SS**  trans-60.5115.4169.723-23.8000106.3G6P4-G6 PolarHBondContact O-N 3.41Å
5C47.1Very low61.5Low130 Ų130101.9 Ų101.988%0.87858%0.576SS**  trans-63.5103.7-179.6-1600000106.4R3R3-C5 PolarHBondContact O-N 3.03Å
6G56.4Low63.5Low55 Ų5596.8 Ų96.857%0.56755%0.546SS*.PPolyproline II helixtrans-55.2150.8169.900000109.1P4P4-G6 PolarHBondContact O-N 3.41Å
7L57Low65.2Low38 Ų3895.9 Ų95.920%0.19954%0.54CS..PPolyproline II helixtrans-46.8142.2171.8-84.8164.8000110.1E9 V11 R12 G51L7-E9 PolarHBondContact O-N 2.64Å; L7-E9 VanDerWaalsContact O-N 3.16Å; L7-V11 HydrophobicContact CD2-CB 4.1Å; L7-V11 HydrophobicContact CD2-CG1 3.78Å; L7-R12 HydrophobicContact CB-CB 4.14Å; L7-R12 HydrophobicContact CD1-CB 4.06Å; L7-R12 HydrophobicContact CD1-CG 4.44Å; L7-G51 VanDerWaalsContact CG-N 3.28Å
8P64.7Low66.8Low86 Ų8695.7 Ų95.756%0.55854%0.537SS*.PPolyproline II helixtrans-50.4127.4164.3-21.331.7000108.7P10 V11 R12P8-P10 VanDerWaalsContact O-CD 3.32Å; P8-P10 WeakPolarHBondContact O-CD 3.27Å; P8-V11 PolarHBondContact O-N 3.34Å; P8-R12 PolarHBondContact O-N 3.2Å
9E64.7Low68.4Low95 Ų9590.7 Ų90.744%0.44451%0.51SS..Hα-helixtrans-34.6-45.4177.9-82.8-85.3150.900114L7 V11 R12 N13L7-E9 PolarHBondContact O-N 2.64Å; L7-E9 VanDerWaalsContact O-N 3.16Å; E9-V11 PolarHBondContact O-N 3.45Å; E9-R12 PolarHBondContact O-N 3.16Å; E9-R12 IonicContact OE1-CZ 2.92Å; E9-R12 IonicContact OE1-NH1 2.79Å; E9-R12 PolarHBondContact OE1-NH1 3.36Å; E9-R12 IonicContact OE1-NH2 3.76Å; E9-R12 PolarHBondContact OE1-NH2 2.97Å; E9-R12 IonicContact OE2-NH2 3.92Å; E9-R12 PolarHBondContact OE2-NH2 3.21Å; E9-N13 WeakPolarHBondContact O-CB 3.39Å; E9-N13 PolarHBondContact O-N 2.91Å; E9-N13 PolarHBondContact O-ND2 3.16Å; E9-N13 PolarHBondContact OE2-ND2 2.85Å
10P69.5Low69.7Low85 Ų8589.8 Ų89.855%0.55250%0.5SS*.Hα-helixtrans-62.4-39.7-178.7-20.532.1000113.9P8 N13 N14P8-P10 VanDerWaalsContact O-CD 3.32Å; P8-P10 WeakPolarHBondContact O-CD 3.27Å; P10-N13 PolarHBondContact O-N 3.27Å; P10-N14 WeakPolarHBondContact O-CB 3.32Å; P10-N14 PolarHBondContact O-N 2.99Å; P10-N14 PolarHBondContact O-OD1 3.15Å
11V72Confident70.9Confident73 Ų7387.8 Ų87.844%0.44250%0.495SS..Hα-helixtrans-72-39.4-177.6-177.50000110.4L7 P8 E9 L15L7-V11 HydrophobicContact CD2-CB 4.1Å; L7-V11 HydrophobicContact CD2-CG1 3.78Å; P8-V11 PolarHBondContact O-N 3.34Å; E9-V11 PolarHBondContact O-N 3.45Å; V11-L15 PolarHBondContact O-N 3.46Å; V11-L15 VanDerWaalsContact O-N 3.11Å
12R71.6Confident73.6Confident28 Ų2879.6 Ų79.611%0.10645%0.451CS..Hα-helixtrans-64-44.6175-170.5-172.667.1-152.7-0.1111.2L7 P8 E9 L15 I16 A48 H110L7-R12 HydrophobicContact CB-CB 4.14Å; L7-R12 HydrophobicContact CD1-CB 4.06Å; L7-R12 HydrophobicContact CD1-CG 4.44Å; P8-R12 PolarHBondContact O-N 3.2Å; E9-R12 PolarHBondContact O-N 3.16Å; E9-R12 IonicContact OE1-CZ 2.92Å; E9-R12 IonicContact OE1-NH1 2.79Å; E9-R12 PolarHBondContact OE1-NH1 3.36Å; E9-R12 IonicContact OE1-NH2 3.76Å; E9-R12 PolarHBondContact OE1-NH2 2.97Å; E9-R12 IonicContact OE2-NH2 3.92Å; E9-R12 PolarHBondContact OE2-NH2 3.21Å; R12-L15 PolarHBondContact O-N 3.49Å; R12-I16 HydrophobicContact CG-CD1 4.22Å; R12-I16 WeakPolarHBondContact O-CG1 3.08Å; R12-I16 PolarHBondContact O-N 3.37Å; R12-I16 VanDerWaalsContact O-N 3.07Å; R12-A48 HydrophobicContact CG-CB 3.64Å; R12-H110 VanDerWaalsContact NH1-CB 3.31Å; R12-H110 PolarHBondContact NH1-CD2 3.02Å; R12-H110 PolarHBondContact NH1-CE1 2.8Å; R12-H110 PolarHBondContact NH1-ND1 3.44Å; R12-H110 VanDerWaalsContact NH1-ND1 3.2Å; R12-H110 PolarHBondContact NH1-NE2 2.82Å
13N74.5Confident76.2Confident62 Ų6274.9 Ų74.933%0.33242%0.416SS..Hα-helixtrans-64.6-43.1-179.6-66.4-14.3000110.6E9 P10 L15 I16 D17E9-N13 WeakPolarHBondContact O-CB 3.39Å; E9-N13 PolarHBondContact O-N 2.91Å; E9-N13 PolarHBondContact O-ND2 3.16Å; E9-N13 PolarHBondContact OE2-ND2 2.85Å; P10-N13 PolarHBondContact O-N 3.27Å; N13-L15 PolarHBondContact O-N 2.95Å; N13-I16 PolarHBondContact O-N 3.38Å; N13-D17 VanDerWaalsContact O-CB 3.3Å; N13-D17 WeakPolarHBondContact O-CB 3.49Å; N13-D17 PolarHBondContact O-N 3.38Å
14N84.5Confident78.6Confident100 Ų10072.6 Ų72.654%0.53541%0.407SS..Hα-helixtrans-57.9-45173.6-72.4-7.1000112.5P10 I16 D17 D18P10-N14 WeakPolarHBondContact O-CB 3.32Å; P10-N14 PolarHBondContact O-N 2.99Å; P10-N14 PolarHBondContact O-OD1 3.15Å; N14-I16 PolarHBondContact O-N 3.11Å; N14-D17 PolarHBondContact O-N 2.91Å; N14-D18 WeakPolarHBondContact O-CB 3.48Å; N14-D18 VanDerWaalsContact O-CG 3.27Å; N14-D18 PolarHBondContact O-N 2.93Å
15L91.1Very high80.6Confident47 Ų4774.2 Ų74.225%0.24640%0.401CS..Hα-helixtrans-62.2-42.6179.5-174.766.8000112.4V11 R12 N13 A19 A48 L53V11-L15 PolarHBondContact O-N 3.46Å; V11-L15 VanDerWaalsContact O-N 3.11Å; R12-L15 PolarHBondContact O-N 3.49Å; N13-L15 PolarHBondContact O-N 2.95Å; L15-A19 WeakPolarHBondContact O-CB 3.37Å; L15-A19 PolarHBondContact O-N 3Å; L15-A19 VanDerWaalsContact O-N 3.14Å; L15-A48 HydrophobicContact CD2-CB 4.33Å; L15-L53 HydrophobicContact CD1-CD1 4.41Å; L15-L53 HydrophobicContact CD1-CG 4.3Å; L15-L53 HydrophobicContact CD2-CD2 4Å; L15-L53 HydrophobicContact CD2-CG 3.83Å; L15-L53 HydrophobicContact CG-CD1 4.28Å; L15-L53 HydrophobicContact CG-CD2 4.08Å; L15-L53 HydrophobicContact CG-CG 3.87Å
16I93.4Very high82.6Confident20 Ų2069.4 Ų69.410%0.10337%0.369CS..Hα-helixtrans-68.2-41.8177.1-70.6174.8000110.6R12 N13 N14 A19 K20 A48 F107R12-I16 HydrophobicContact CG-CD1 4.22Å; R12-I16 WeakPolarHBondContact O-CG1 3.08Å; R12-I16 PolarHBondContact O-N 3.37Å; R12-I16 VanDerWaalsContact O-N 3.07Å; N13-I16 PolarHBondContact O-N 3.38Å; N14-I16 PolarHBondContact O-N 3.11Å; I16-A19 PolarHBondContact O-N 3.13Å; I16-K20 HydrophobicContact CG2-CD 3.97Å; I16-K20 VanDerWaalsContact CG2-CE 3.42Å; I16-K20 HydrophobicContact CG2-CG 4.36Å; I16-K20 WeakPolarHBondContact O-CB 3.49Å; I16-K20 VanDerWaalsContact O-CG 3.29Å; I16-K20 WeakPolarHBondContact O-CG 3.31Å; I16-K20 PolarHBondContact O-N 2.85Å; I16-A48 HydrophobicContact CD1-CB 3.95Å; I16-A48 HydrophobicContact CG1-CB 3.9Å; I16-F107 HydrophobicContact CB-CD1 4.31Å; I16-F107 HydrophobicContact CB-CE1 4.41Å; I16-F107 HydrophobicContact CG1-CD1 4.04Å; I16-F107 HydrophobicContact CG1-CE1 4.43Å; I16-F107 HydrophobicContact CG2-CD1 3.72Å; I16-F107 HydrophobicContact CG2-CE1 3.97Å; I16-F107 HydrophobicContact CG2-CG 4.04Å
17D93.4Very high84.2Confident82 Ų8272.4 Ų72.444%0.43937%0.372SS..Hα-helixtrans-68.9-40.1-177.5-70.6-24.8000111.8N13 N14 K20 A21N13-D17 VanDerWaalsContact O-CB 3.3Å; N13-D17 WeakPolarHBondContact O-CB 3.49Å; N13-D17 PolarHBondContact O-N 3.38Å; N14-D17 PolarHBondContact O-N 2.91Å; D17-K20 PolarHBondContact O-N 3.44Å; D17-A21 WeakPolarHBondContact O-CB 3.44Å; D17-A21 PolarHBondContact O-N 3.49Å
18D94.1Very high85.6Confident92 Ų9273 Ų7349%0.49238%0.377SS..Hα-helixtrans-62.2-45.4172.5-72.8-20000111.1N14 K20 A21 R22N14-D18 WeakPolarHBondContact O-CB 3.48Å; N14-D18 VanDerWaalsContact O-CG 3.27Å; N14-D18 PolarHBondContact O-N 2.93Å; D18-K20 PolarHBondContact O-N 3.35Å; D18-A21 PolarHBondContact O-N 2.84Å; D18-R22 WeakPolarHBondContact O-CG 3.39Å; D18-R22 PolarHBondContact O-N 3.27Å
19A96.2Very high86.6Confident2 Ų271.1 Ų71.12%0.01737%0.374CS..Hα-helixtrans-61.3-44.5176.100000111.7L15 I16 A21 R22 L23 L53 F107 I183L15-A19 WeakPolarHBondContact O-CB 3.37Å; L15-A19 PolarHBondContact O-N 3Å; L15-A19 VanDerWaalsContact O-N 3.14Å; I16-A19 PolarHBondContact O-N 3.13Å; A19-A21 PolarHBondContact O-N 3.44Å; A19-R22 PolarHBondContact O-N 3.07Å; A19-L23 WeakPolarHBondContact O-CB 3.3Å; A19-L23 WeakPolarHBondContact O-CD1 3.37Å; A19-L23 VanDerWaalsContact O-CG 3.25Å; A19-L23 WeakPolarHBondContact O-CG 3.39Å; A19-L23 PolarHBondContact O-N 2.9Å; A19-L53 HydrophobicContact CB-CD1 3.86Å; A19-F107 HydrophobicContact CB-CE1 3.86Å; A19-F107 HydrophobicContact CB-CZ 3.84Å; A19-I183 HydrophobicContact CB-CD1 4.3Å; A19-I183 HydrophobicContact CB-CG1 4.37Å; A19-I183 HydrophobicContact CB-CG2 3.83Å
20K95.3Very high87.5Confident72 Ų7271.8 Ų71.831%0.31338%0.384SS..Hα-helixtrans-60-44.3174.2-76.6172.3-178.5167.30111.6I16 D17 D18 R22 L23 R24 F107I16-K20 HydrophobicContact CG2-CD 3.97Å; I16-K20 VanDerWaalsContact CG2-CE 3.42Å; I16-K20 HydrophobicContact CG2-CG 4.36Å; I16-K20 WeakPolarHBondContact O-CB 3.49Å; I16-K20 VanDerWaalsContact O-CG 3.29Å; I16-K20 WeakPolarHBondContact O-CG 3.31Å; I16-K20 PolarHBondContact O-N 2.85Å; D17-K20 PolarHBondContact O-N 3.44Å; D18-K20 PolarHBondContact O-N 3.35Å; K20-R22 VanDerWaalsContact C-N 3.3Å; K20-R22 PolarHBondContact O-N 3.38Å; K20-L23 PolarHBondContact O-N 2.89Å; K20-R24 WeakPolarHBondContact O-CB 3.43Å; K20-R24 VanDerWaalsContact O-CG 3.26Å; K20-R24 WeakPolarHBondContact O-CG 3.43Å; K20-R24 PolarHBondContact O-N 3.29Å; K20-F107 HydrophobicContact CD-CE2 4.32Å; K20-F107 HydrophobicContact CG-CD2 4.04Å; K20-F107 HydrophobicContact CG-CE2 3.35Å; K20-F107 HydrophobicContact CG-CZ 3.65Å
21A95.3Very high88.2Confident48 Ų4874.4 Ų74.440%0.39738%0.383SS..Hα-helixtrans-61.8-39.4-179.800000111.7D17 D18 A19D17-A21 WeakPolarHBondContact O-CB 3.44Å; D17-A21 PolarHBondContact O-N 3.49Å; D18-A21 PolarHBondContact O-N 2.84Å; A19-A21 PolarHBondContact O-N 3.44Å
22R94.8Very high88.6Confident73 Ų7373.2 Ų73.228%0.27537%0.371SS..Hα-helixtrans-69.1-49.5175-70.8173.2171.8150.7-0.9112.1D18 A19 K20 R24 K25 I182 I183 E185D18-R22 WeakPolarHBondContact O-CG 3.39Å; D18-R22 PolarHBondContact O-N 3.27Å; A19-R22 PolarHBondContact O-N 3.07Å; K20-R22 VanDerWaalsContact C-N 3.3Å; K20-R22 PolarHBondContact O-N 3.38Å; R22-R24 VanDerWaalsContact C-N 3.32Å; R22-R24 PolarHBondContact O-N 2.8Å; R22-K25 WeakPolarHBondContact O-CB 3.45Å; R22-K25 PolarHBondContact O-N 2.83Å; R22-K25 VanDerWaalsContact O-N 3.15Å; R22-I182 HydrophobicContact CB-CG2 4.37Å; R22-I183 WeakPolarHBondContact CD-O 3.33Å; R22-I183 PolarHBondContact NE-O 3.3Å; R22-I183 PolarHBondContact NH1-O 2.81Å; R22-E185 IonicContact CZ-OE2 3.72Å; R22-E185 IonicContact NE-OE1 3.7Å; R22-E185 IonicContact NE-OE2 3.19Å; R22-E185 PolarHBondContact NE-OE2 3.29Å; R22-E185 IonicContact NH2-OE2 3.74Å; R22-E185 PolarHBondContact NH2-OE2 2.78Å
23L94.8Very high88.9Confident25 Ų2573.3 Ų73.313%0.13138%0.376CS..Hα-helixtrans-59.3-39.3179.4-73165.9000112.9A19 K20 K25 S26 D27 L46 V105 F107 I182 I183A19-L23 WeakPolarHBondContact O-CB 3.3Å; A19-L23 WeakPolarHBondContact O-CD1 3.37Å; A19-L23 VanDerWaalsContact O-CG 3.25Å; A19-L23 WeakPolarHBondContact O-CG 3.39Å; A19-L23 PolarHBondContact O-N 2.9Å; K20-L23 PolarHBondContact O-N 2.89Å; L23-K25 PolarHBondContact O-N 2.85Å; L23-S26 CarbonylContact O-C 3.56Å; L23-S26 WeakPolarHBondContact O-CA 3.29Å; L23-S26 WeakPolarHBondContact O-CB 3.23Å; L23-S26 PolarHBondContact O-N 2.85Å; L23-D27 PolarHBondContact O-N 2.82Å; L23-L46 HydrophobicContact CD1-CD1 4.33Å; L23-V105 HydrophobicContact CD1-CB 4.23Å; L23-V105 HydrophobicContact CD1-CG1 3.62Å; L23-V105 HydrophobicContact CD2-CB 4.45Å; L23-V105 HydrophobicContact CD2-CG1 4.32Å; L23-V105 HydrophobicContact CD2-CG2 4.11Å; L23-F107 HydrophobicContact CD1-CE2 4Å; L23-F107 HydrophobicContact CD1-CZ 3.75Å; L23-I182 HydrophobicContact CD2-CG2 4.02Å; L23-I182 HydrophobicContact CG-CG2 4.48Å; L23-I183 HydrophobicContact CD1-CD1 3.95Å; L23-I183 HydrophobicContact CD1-CG1 4.26Å; L23-I183 HydrophobicContact CD2-CD1 4.13Å; L23-I183 HydrophobicContact CD2-CG1 3.99Å; L23-I183 HydrophobicContact CG-CD1 4.1Å; L23-I183 HydrophobicContact CG-CG1 3.89Å
24R93.1Very high89.2Confident183 Ų18377.2 Ų77.269%0.69139%0.392SS*.Hα-helixtrans-59.3-30.6178.2-80.6172.8178.6156-0.9113.5K20 R22 S26 D27K20-R24 WeakPolarHBondContact O-CB 3.43Å; K20-R24 VanDerWaalsContact O-CG 3.26Å; K20-R24 WeakPolarHBondContact O-CG 3.43Å; K20-R24 PolarHBondContact O-N 3.29Å; R22-R24 VanDerWaalsContact C-N 3.32Å; R22-R24 PolarHBondContact O-N 2.8Å; R24-S26 PolarHBondContact O-N 3.42Å; R24-D27 PolarHBondContact O-N 3.48Å
25K90.1Very high88.7Confident162 Ų16273.8 Ų73.870%0.70437%0.374SS*.THydrogen-bonded Turntrans-68.6-20.7176-61173.9-173.3174.10112.2R22 L23R22-K25 WeakPolarHBondContact O-CB 3.45Å; R22-K25 PolarHBondContact O-N 2.83Å; R22-K25 VanDerWaalsContact O-N 3.15Å; L23-K25 PolarHBondContact O-N 2.85Å
26S88.1Confident87.7Confident30 Ų3073 Ų7321%0.2137%0.372CS..THydrogen-bonded Turntrans-105.42.7-178.3-61.90000113.2L23 R24 V28L23-S26 CarbonylContact O-C 3.56Å; L23-S26 WeakPolarHBondContact O-CA 3.29Å; L23-S26 WeakPolarHBondContact O-CB 3.23Å; L23-S26 PolarHBondContact O-N 2.85Å; R24-S26 PolarHBondContact O-N 3.42Å; S26-V28 PolarHBondContact O-N 3.43Å
27D89.2Confident86.5Confident117 Ų11777.9 Ų77.963%0.62641%0.408SS*.  trans-74.4119.7-178.8-172.57000110.7L23 R24 G29L23-D27 PolarHBondContact O-N 2.82Å; R24-D27 PolarHBondContact O-N 3.48Å; D27-G29 WeakPolarHBondContact OD1-CA 3.4Å; D27-G29 PolarHBondContact OD1-N 3.02Å
28V86.5Confident85.2Confident50 Ų5078.3 Ų78.330%0.30341%0.41SS..  trans-92.6-3.2176.3-61.90000112.3S26 T30 R31 Y32 I200S26-V28 PolarHBondContact O-N 3.43Å; V28-T30 PolarHBondContact O-N 3.34Å; V28-R31 WeakPolarHBondContact O-CB 3.26Å; V28-R31 PolarHBondContact O-N 3.25Å; V28-Y32 HydrophobicContact CB-CE2 4.34Å; V28-Y32 HydrophobicContact CG1-CE2 4.45Å; V28-Y32 HydrophobicContact CG2-CD2 4.28Å; V28-Y32 HydrophobicContact CG2-CE2 4.49Å; V28-I200 HydrophobicContact CG1-CG2 4.19Å
29G86.4Confident84.1Confident48 Ų4875.8 Ų75.850%0.49540%0.395SS..THydrogen-bonded Turntrans52.4-132.9-176.900000111.9D27D27-G29 WeakPolarHBondContact OD1-CA 3.4Å; D27-G29 PolarHBondContact OD1-N 3.02Å
30T84Confident83.1Confident108 Ų10876.3 Ų76.366%0.66340%0.397SS*.THydrogen-bonded Turntrans-93.512.8-178.257.80000113.6V28 Y32 S33V28-T30 PolarHBondContact O-N 3.34Å; T30-Y32 PolarHBondContact O-N 3.48Å; T30-S33 VanDerWaalsContact O-CB 3.27Å; T30-S33 WeakPolarHBondContact O-CB 3.4Å; T30-S33 PolarHBondContact O-N 2.91Å; T30-S33 PolarHBondContact O-OG 3.37Å
31R83.4Confident82.3Confident141 Ų14172.9 Ų72.953%0.53238%0.382SS..THydrogen-bonded Turntrans-49.6-39.4-172.4-176.7-175.3-65-178.9-2.9113.5V28 H34 E204V28-R31 WeakPolarHBondContact O-CB 3.26Å; V28-R31 PolarHBondContact O-N 3.25Å; R31-H34 PolarHBondContact O-CE1 2.94Å; R31-H34 PolarHBondContact O-ND1 3.48Å; R31-H34 VanDerWaalsContact O-ND1 3.09Å; R31-E204 IonicContact CZ-OE1 3.56Å; R31-E204 IonicContact NH1-OE1 2.71Å; R31-E204 PolarHBondContact NH1-OE1 3.41Å; R31-E204 IonicContact NH1-OE2 2.87Å
32Y81.7Confident81.8Confident47 Ų4771.5 Ų71.518%0.18437%0.369CS..THydrogen-bonded Turntrans-1031-176.1-59.7-62.5000114.4V28 T30 H34 L35 E204 F207 L208V28-Y32 HydrophobicContact CB-CE2 4.34Å; V28-Y32 HydrophobicContact CG1-CE2 4.45Å; V28-Y32 HydrophobicContact CG2-CD2 4.28Å; V28-Y32 HydrophobicContact CG2-CE2 4.49Å; T30-Y32 PolarHBondContact O-N 3.48Å; Y32-H34 PolarHBondContact O-N 3.14Å; Y32-L35 HydrophobicContact CD1-CD1 3.69Å; Y32-L35 HydrophobicContact CG-CD1 4.35Å; Y32-L35 WeakPolarHBondContact O-CB 3.45Å; Y32-L35 PolarHBondContact O-N 2.87Å; Y32-L35 VanDerWaalsContact O-N 3.12Å; Y32-E204 HydrophobicContact CE2-CG 4.09Å; Y32-E204 WeakPolarHBondContact CE2-OE1 3.44Å; Y32-E204 VanDerWaalsContact OH-CG 3.31Å; Y32-E204 WeakPolarHBondContact OH-CG 3.25Å; Y32-E204 PolarHBondContact OH-OE1 2.85Å; Y32-F207 HydrophobicContact CD1-CD1 4.39Å; Y32-F207 AromaticContact CD1-CE1 3.73Å; Y32-F207 HydrophobicContact CD1-CE1 3.73Å; Y32-F207 HydrophobicContact CD2-CE1 4.42Å; Y32-F207 HydrophobicContact CE1-CD1 4.46Å; Y32-F207 HydrophobicContact CE1-CE1 4.2Å; Y32-F207 AromaticContact CG-CE1 3.82Å; Y32-F207 HydrophobicContact CG-CE1 3.82Å; Y32-F207 HydrophobicContact CG-CZ 4.49Å; Y32-L208 HydrophobicContact CE1-CD2 4.06Å
33S77.2Confident81.6Confident31 Ų3168.6 Ų68.622%0.21736%0.359CS..THydrogen-bonded Turntrans-61.7-19.3-17767.80000113T30 K39T30-S33 VanDerWaalsContact O-CB 3.27Å; T30-S33 WeakPolarHBondContact O-CB 3.4Å; T30-S33 PolarHBondContact O-N 2.91Å; T30-S33 PolarHBondContact O-OG 3.37Å; S33-K39 WeakPolarHBondContact O-CE 3.35Å; S33-K39 PolarHBondContact O-NZ 2.95Å
34H79.6Confident81.6Confident143 Ų14367.4 Ų67.466%0.66235%0.352SS*.THydrogen-bonded Turntrans-86.3-7.6-179.763.6-84.6000114R31 Y32R31-H34 PolarHBondContact O-CE1 2.94Å; R31-H34 PolarHBondContact O-ND1 3.48Å; R31-H34 VanDerWaalsContact O-ND1 3.09Å; Y32-H34 PolarHBondContact O-N 3.14Å
35L75.7Confident81.7Confident29 Ų2958.7 Ų58.715%0.15232%0.32CS..SBendtrans-78.4-20.3-169.4-68.3-178.4000114.7Y32 F207 L208 Y211Y32-L35 HydrophobicContact CD1-CD1 3.69Å; Y32-L35 HydrophobicContact CG-CD1 4.35Å; Y32-L35 WeakPolarHBondContact O-CB 3.45Å; Y32-L35 PolarHBondContact O-N 2.87Å; Y32-L35 VanDerWaalsContact O-N 3.12Å; L35-F207 HydrophobicContact CD1-CE1 3.65Å; L35-F207 HydrophobicContact CD1-CZ 3.87Å; L35-L208 HydrophobicContact CD1-CD2 4.47Å; L35-Y211 HydrophobicContact CB-CD2 4.45Å; L35-Y211 HydrophobicContact CB-CE2 3.79Å; L35-Y211 HydrophobicContact CD2-CE1 4.13Å; L35-Y211 VanDerWaalsContact O-CE2 3.29Å; L35-Y211 WeakPolarHBondContact O-CE2 3.46Å; L35-Y211 VanDerWaalsContact O-CZ 3.26Å; L35-Y211 PolarHBondContact O-OH 3.19Å
36S69.2Low82.1Confident30 Ų3051 Ų5121%0.2129%0.286CS..  trans-140.8141.7179.5-174.30000111.2N38 K39S36-N38 PolarHBondContact OG-N 2.83Å; S36-N38 PolarHBondContact OG-O 2.68Å; S36-K39 WeakPolarHBondContact O-CE 3.48Å; S36-K39 VanDerWaalsContact O-CG 3.3Å; S36-K39 WeakPolarHBondContact O-CG 3.39Å
37S67.5Low82.4Confident123 Ų12350.3 Ų50.386%0.8628%0.28SS*.SBendtrans-80-31.3167.550.70000112.1K39S37-K39 PolarHBondContact O-N 3.1Å
38N66.8Low82.7Confident91 Ų9145.1 Ų45.149%0.48725%0.253SS..SBendtrans-87.896.9169.6-94.1-10.7000108.9S36 A99S36-N38 PolarHBondContact OG-N 2.83Å; S36-N38 PolarHBondContact OG-O 2.68Å; N38-A99 HydrophobicContact CB-CB 4.02Å
39K71.3Confident82.9Confident38 Ų3847.8 Ų47.817%0.16526%0.258CS..EExtended strand (participates in β ladder)trans-109.8137.4-179.9-60.1-178-176.1-173.60111.1S33 S36 S37 R78S33-K39 WeakPolarHBondContact O-CE 3.35Å; S33-K39 PolarHBondContact O-NZ 2.95Å; S36-K39 WeakPolarHBondContact O-CE 3.48Å; S36-K39 VanDerWaalsContact O-CG 3.3Å; S36-K39 WeakPolarHBondContact O-CG 3.39Å; S37-K39 PolarHBondContact O-N 3.1Å; K39-R78 PolarHBondContact O-N 3Å
40F75.3Confident82.9Confident13 Ų1348.5 Ų48.56%0.05727%0.265CS..EExtended strand (participates in β ladder)trans-127149.1173.6-70.8-104.8000107.3G76 K77 N97 D98 A99 L100 V101 T102F40-G76 WeakPolarHBondContact CA-O 3.15Å; F40-G76 WeakPolarHBondContact CB-O 3.35Å; F40-G76 WeakPolarHBondContact CD1-O 3.43Å; F40-K77 VanDerWaalsContact CD1-CA 3.49Å; F40-K77 HydrophobicContact CD1-CB 4.04Å; F40-K77 VanDerWaalsContact CD1-N 3.35Å; F40-K77 VanDerWaalsContact CE1-CA 3.45Å; F40-K77 HydrophobicContact CE1-CB 3.43Å; F40-K77 VanDerWaalsContact CE1-CB 3.43Å; F40-K77 HydrophobicContact CE1-CG 3.93Å; F40-K77 HydrophobicContact CE2-CG 4.27Å; F40-K77 HydrophobicContact CZ-CB 3.8Å; F40-K77 HydrophobicContact CZ-CD 4.25Å; F40-K77 HydrophobicContact CZ-CG 3.75Å; F40-N97 HydrophobicContact CD1-CB 4.15Å; F40-N97 WeakPolarHBondContact CD1-O 3.29Å; F40-N97 HydrophobicContact CE1-CB 3.44Å; F40-N97 VanDerWaalsContact CE1-CB 3.44Å; F40-N97 WeakPolarHBondContact CE1-O 3.07Å; F40-N97 HydrophobicContact CZ-CB 4.36Å; F40-D98 WeakPolarHBondContact CE2-O 3.31Å; F40-D98 WeakPolarHBondContact CZ-O 3.08Å; F40-A99 VanDerWaalsContact CD2-CA 3.43Å; F40-A99 HydrophobicContact CD2-CB 3.11Å; F40-A99 HydrophobicContact CE2-CB 3.13Å; F40-A99 HydrophobicContact CG-CB 4.19Å; F40-A99 VanDerWaalsContact CG-N 3.26Å; F40-A99 HydrophobicContact CZ-CB 4.22Å; F40-L100 PolarHBondContact N-O 3.34Å; F40-V101 HydrophobicContact CB-CG2 4.39Å; F40-V101 CarbonylContact O-C 3.25Å; F40-V101 WeakPolarHBondContact O-CA 3.26Å; F40-T102 PolarHBondContact O-N 3.24Å
41S79.2Confident83.2Confident0 Ų045.2 Ų45.20%025%0.252CS..EExtended strand (participates in β ladder)trans-133.3136.4176.5-51.60000109G75 G76 D85 T102S41-G75 CarbonylContact O-C 3.52Å; S41-G75 VanDerWaalsContact O-CA 3.25Å; S41-G75 WeakPolarHBondContact O-CA 3.01Å; S41-G76 PolarHBondContact N-O 2.81Å; S41-G76 VanDerWaalsContact N-O 3.11Å; S41-G76 PolarHBondContact O-N 2.88Å; S41-D85 WeakPolarHBondContact CB-O 3.32Å; S41-D85 PolarHBondContact OG-O 2.87Å; S41-T102 VanDerWaalsContact CA-O 3.24Å; S41-T102 WeakPolarHBondContact CA-O 3.46Å
42V84.8Confident83.7Confident20 Ų2043 Ų4312%0.12125%0.246CC..EExtended strand (participates in β ladder)trans-112.8133.2175.3-65.10000109.4F73 P74 V101 T102 P103 V104 L175V42-F73 HydrophobicContact CB-CB 4.27Å; V42-P74 CarbonylContact C-O 3.5Å; V42-P74 WeakPolarHBondContact CA-O 3.4Å; V42-V101 HydrophobicContact CB-CG1 3.99Å; V42-V101 HydrophobicContact CG1-CG1 3.56Å; V42-V101 HydrophobicContact CG2-CG1 3.37Å; V42-T102 PolarHBondContact N-O 2.8Å; V42-P103 HydrophobicContact CG2-CB 4.03Å; V42-P103 CarbonylContact O-C 3.41Å; V42-P103 WeakPolarHBondContact O-CA 3.44Å; V42-V104 PolarHBondContact O-N 2.87Å; V42-L175 HydrophobicContact CG2-CD1 3.91Å
43L90.8Very high84.4Confident12 Ų1241.1 Ų41.16%0.06324%0.24CC..EExtended strand (participates in β ladder)trans-82.2124.8170.2-177.667.7000108.4P45 F73 P74 A89 L90 A93 V104L43-P45 HydrophobicContact CD2-CB 4.25Å; L43-P45 HydrophobicContact CD2-CG 4.12Å; L43-P45 HydrophobicContact CG-CB 4.28Å; L43-P45 HydrophobicContact CG-CG 3.99Å; L43-P45 WeakPolarHBondContact O-CD 3.49Å; L43-F73 WeakPolarHBondContact O-CB 3.31Å; L43-P74 PolarHBondContact N-O 2.92Å; L43-A89 HydrophobicContact CB-CB 4.37Å; L43-L90 HydrophobicContact CD1-CD2 4.49Å; L43-A93 HydrophobicContact CB-CB 4.12Å; L43-A93 HydrophobicContact CD2-CB 3.7Å; L43-V104 CarbonylContact C-O 3.51Å; L43-V104 WeakPolarHBondContact CA-O 3.16Å
44V94.6Very high85.4Confident0 Ų041.4 Ų41.40%024%0.236CC..EExtended strand (participates in β ladder)trans-100.193.4170.6-175.60000107.5L55 F73 P103 V104 V105 G106 V179V44-L55 HydrophobicContact CG1-CD2 3.45Å; V44-L55 VanDerWaalsContact CG1-CD2 3.45Å; V44-F73 HydrophobicContact CG1-CD1 4.42Å; V44-F73 HydrophobicContact CG1-CE1 3.85Å; V44-F73 HydrophobicContact CG1-CE2 4.31Å; V44-F73 HydrophobicContact CG1-CZ 3.77Å; V44-F73 HydrophobicContact CG2-CD2 4.16Å; V44-F73 HydrophobicContact CG2-CE2 4.23Å; V44-F73 HydrophobicContact CG2-CG 4.36Å; V44-F73 HydrophobicContact CG2-CZ 4.47Å; V44-P103 HydrophobicContact CG2-CB 4.22Å; V44-V104 PolarHBondContact N-O 2.81Å; V44-V105 HydrophobicContact CB-CG2 4.19Å; V44-V105 WeakPolarHBondContact O-CA 3.44Å; V44-G106 PolarHBondContact O-N 3.19Å; V44-V179 HydrophobicContact CG1-CG2 4.02Å
45P95.4Very high86.3Confident0 Ų034.6 Ų34.60%021%0.205CC..EExtended strand (participates in β ladder)trans-90.4123.9-164.80.820.7000110L43 L55 M56 P74 L108L43-P45 HydrophobicContact CD2-CB 4.25Å; L43-P45 HydrophobicContact CD2-CG 4.12Å; L43-P45 HydrophobicContact CG-CB 4.28Å; L43-P45 HydrophobicContact CG-CG 3.99Å; L43-P45 WeakPolarHBondContact O-CD 3.49Å; P45-L55 WeakPolarHBondContact O-CA 3.43Å; P45-M56 HydrophobicContact CB-CB 3.96Å; P45-M56 HydrophobicContact CB-CE 4.46Å; P45-M56 WeakPolarHBondContact CD-O 3.45Å; P45-M56 HydrophobicContact CG-CB 3.95Å; P45-M56 HydrophobicContact CG-CE 4.02Å; P45-M56 PolarHBondContact O-N 3.15Å; P45-P74 HydrophobicContact CG-CG 4.05Å; P45-L108 HydrophobicContact CB-CD1 3.87Å; P45-L108 HydrophobicContact CB-CD2 4.1Å; P45-L108 HydrophobicContact CB-CG 3.93Å
46L96.9Very high87.3Confident0 Ų033.9 Ų33.90%020%0.201CC..EExtended strand (participates in β ladder)trans-104.2127.7177.3-74166.1000111.1L23 L53 Y54 L55 V105 G106 F107 L108 L129 V179 I183L23-L46 HydrophobicContact CD1-CD1 4.33Å; L46-L53 HydrophobicContact CD2-CB 4.42Å; L46-Y54 CarbonylContact C-O 3.59Å; L46-Y54 VanDerWaalsContact CA-O 3.31Å; L46-Y54 WeakPolarHBondContact CA-O 3.31Å; L46-L55 HydrophobicContact CD2-CD2 3.59Å; L46-L55 HydrophobicContact CD2-CG 4.05Å; L46-L55 HydrophobicContact CG-CD2 4.08Å; L46-V105 HydrophobicContact CD1-CG1 3.52Å; L46-V105 HydrophobicContact CG-CG1 4.26Å; L46-G106 PolarHBondContact N-O 2.97Å; L46-F107 HydrophobicContact CB-CD1 4.04Å; L46-F107 HydrophobicContact CB-CE1 4.24Å; L46-F107 HydrophobicContact CD1-CD1 4.48Å; L46-F107 HydrophobicContact CD1-CE1 3.92Å; L46-F107 HydrophobicContact CD1-CZ 4.1Å; L46-F107 CarbonylContact O-C 3.55Å; L46-F107 WeakPolarHBondContact O-CA 3.35Å; L46-L108 PolarHBondContact O-N 3.16Å; L46-L129 HydrophobicContact CD2-CD1 4.34Å; L46-L129 HydrophobicContact CD2-CD2 4.28Å; L46-V179 HydrophobicContact CD1-CG1 4.42Å; L46-I183 HydrophobicContact CD1-CD1 3.42Å; L46-I183 VanDerWaalsContact CD1-CD1 3.42Å; L46-I183 HydrophobicContact CD2-CD1 4.38Å
47L95.3Very high88.6Confident15 Ų1532.4 Ų32.48%0.07919%0.191CC..EExtended strand (participates in β ladder)trans-113.4129.1172.8-178.668.5000110L53 Y54 L108 F126L47-L53 CarbonylContact O-C 3.58Å; L47-L53 WeakPolarHBondContact O-CA 3.39Å; L47-Y54 PolarHBondContact N-O 2.92Å; L47-Y54 PolarHBondContact O-N 2.77Å; L47-L108 HydrophobicContact CB-CB 4.48Å; L47-L108 HydrophobicContact CB-CD1 4.35Å; L47-L108 HydrophobicContact CD1-CB 4.04Å; L47-F126 HydrophobicContact CB-CD1 4.26Å; L47-F126 HydrophobicContact CB-CE1 4.07Å; L47-F126 HydrophobicContact CD2-CD1 3.96Å; L47-F126 HydrophobicContact CD2-CE1 3.66Å; L47-F126 HydrophobicContact CD2-CZ 4.12Å; L47-F126 HydrophobicContact CG-CE1 4.49Å
48A95Very high89.9Confident8 Ų826.8 Ų26.87%0.06615%0.151CC..EExtended strand (participates in β ladder)trans-91.1113.8170.900000110.3R12 L15 I16 K52 L53R12-A48 HydrophobicContact CG-CB 3.64Å; L15-A48 HydrophobicContact CD2-CB 4.33Å; I16-A48 HydrophobicContact CD1-CB 3.95Å; I16-A48 HydrophobicContact CG1-CB 3.9Å; A48-K52 WeakPolarHBondContact CA-O 3.4Å; A48-L53 HydrophobicContact CB-CD2 4.03Å
49R90.5Very high91.1Very high107 Ų10723 Ų2340%0.40413%0.132SC..EExtended strand (participates in β ladder)trans-141134.2-178.3-167.8173.585.5158.110.7110.1G51 K52 Y54 E161R49-G51 VanDerWaalsContact C-N 3.3Å; R49-G51 PolarHBondContact O-N 3.37Å; R49-G51 VanDerWaalsContact O-N 3.13Å; R49-K52 PolarHBondContact N-O 3.33Å; R49-K52 PolarHBondContact O-N 2.77Å; R49-K52 VanDerWaalsContact O-O 3.06Å; R49-Y54 HydrophobicContact CB-CD2 4.05Å; R49-Y54 HydrophobicContact CB-CE2 3.97Å; R49-Y54 WeakPolarHBondContact O-CE2 3.31Å; R49-E161 IonicContact CZ-OE1 3.03Å; R49-E161 IonicContact NH1-OE1 3.36Å; R49-E161 IonicContact NH2-OE1 2.64Å; R49-E161 PolarHBondContact NH2-OE1 2.92Å
50G87.3Confident92.2Very high62 Ų6221.9 Ų21.964%0.63913%0.126SC*.THydrogen-bonded Turntrans55.334.9170.800000116.2K52G50-K52 VanDerWaalsContact C-N 3.35Å
51G89.5Confident93Very high39 Ų3921.4 Ų21.440%0.40213%0.125SC..THydrogen-bonded Turntrans89-2.4-18000000114.7L7 R49L7-G51 VanDerWaalsContact CG-N 3.28Å; R49-G51 VanDerWaalsContact C-N 3.3Å; R49-G51 PolarHBondContact O-N 3.37Å; R49-G51 VanDerWaalsContact O-N 3.13Å
52K94Very high93.6Very high94 Ų9426.1 Ų26.141%0.40915%0.15SC..EExtended strand (participates in β ladder)trans-130.5159.2-172.3-64.3-170.1171.9-153.40112A48 R49 G50 Y54 D130A48-K52 WeakPolarHBondContact CA-O 3.4Å; R49-K52 PolarHBondContact N-O 3.33Å; R49-K52 PolarHBondContact O-N 2.77Å; R49-K52 VanDerWaalsContact O-O 3.06Å; G50-K52 VanDerWaalsContact C-N 3.35Å; K52-Y54 HydrophobicContact CB-CD2 4.45Å; K52-Y54 HydrophobicContact CB-CE2 3.8Å; K52-D130 IonicContact NZ-OD2 3.36Å; K52-D130 PolarHBondContact NZ-OD2 3.02Å
53L97.1Very high93.9Very high9 Ų931.9 Ų31.95%0.04717%0.173CC..EExtended strand (participates in β ladder)trans-93.3143.1168.5-68.7170.8000109.8L15 A19 L46 L47 A48 L129 I183L15-L53 HydrophobicContact CD1-CD1 4.41Å; L15-L53 HydrophobicContact CD1-CG 4.3Å; L15-L53 HydrophobicContact CD2-CD2 4Å; L15-L53 HydrophobicContact CD2-CG 3.83Å; L15-L53 HydrophobicContact CG-CD1 4.28Å; L15-L53 HydrophobicContact CG-CD2 4.08Å; L15-L53 HydrophobicContact CG-CG 3.87Å; A19-L53 HydrophobicContact CB-CD1 3.86Å; L46-L53 HydrophobicContact CD2-CB 4.42Å; L47-L53 CarbonylContact O-C 3.58Å; L47-L53 WeakPolarHBondContact O-CA 3.39Å; A48-L53 HydrophobicContact CB-CD2 4.03Å; L53-L129 HydrophobicContact CB-CB 4.04Å; L53-L129 HydrophobicContact CB-CD2 3.96Å; L53-L129 HydrophobicContact CD1-CD2 4.03Å; L53-L129 WeakPolarHBondContact O-CB 3.3Å; L53-L129 PolarHBondContact O-N 3.39Å; L53-I183 HydrophobicContact CD1-CG2 3.6Å
54Y97.8Very high93.5Very high36 Ų3633.4 Ų33.414%0.14118%0.181CC..EExtended strand (participates in β ladder)trans-127.7141.8176.9-68.1-105.2000109.1L46 L47 R49 K52 F126 V127 P128L46-Y54 CarbonylContact C-O 3.59Å; L46-Y54 VanDerWaalsContact CA-O 3.31Å; L46-Y54 WeakPolarHBondContact CA-O 3.31Å; L47-Y54 PolarHBondContact N-O 2.92Å; L47-Y54 PolarHBondContact O-N 2.77Å; R49-Y54 HydrophobicContact CB-CD2 4.05Å; R49-Y54 HydrophobicContact CB-CE2 3.97Å; R49-Y54 WeakPolarHBondContact O-CE2 3.31Å; K52-Y54 HydrophobicContact CB-CD2 4.45Å; K52-Y54 HydrophobicContact CB-CE2 3.8Å; Y54-F126 HydrophobicContact CD1-CB 4.16Å; Y54-V127 CarbonylContact C-O 3.55Å; Y54-V127 VanDerWaalsContact CA-O 3.23Å; Y54-V127 WeakPolarHBondContact CA-O 3.44Å; Y54-P128 HydrophobicContact CD1-CB 4.38Å; Y54-P128 HydrophobicContact CD1-CG 4.1Å; Y54-P128 HydrophobicContact CE1-CB 4.15Å; Y54-P128 HydrophobicContact CE1-CG 3.63Å
55L97.9Very high92.9Very high0 Ų043.6 Ų43.60%023%0.226CC..EExtended strand (participates in β ladder)trans-90.5135.7165.7-76.3169.7000109.5V44 P45 L46 F57 F73 F126 V127 L129 F132 A176V44-L55 HydrophobicContact CG1-CD2 3.45Å; V44-L55 VanDerWaalsContact CG1-CD2 3.45Å; P45-L55 WeakPolarHBondContact O-CA 3.43Å; L46-L55 HydrophobicContact CD2-CD2 3.59Å; L46-L55 HydrophobicContact CD2-CG 4.05Å; L46-L55 HydrophobicContact CG-CD2 4.08Å; L55-F57 HydrophobicContact CB-CD2 4.36Å; L55-F57 HydrophobicContact CB-CE2 3.49Å; L55-F57 VanDerWaalsContact CB-CE2 3.49Å; L55-F57 HydrophobicContact CB-CZ 3.8Å; L55-F57 HydrophobicContact CD1-CZ 4.14Å; L55-F73 HydrophobicContact CB-CE1 4.44Å; L55-F73 HydrophobicContact CD1-CZ 4.24Å; L55-F73 HydrophobicContact CD2-CE1 4.18Å; L55-F73 HydrophobicContact CD2-CZ 4.4Å; L55-F126 WeakPolarHBondContact O-CA 3.47Å; L55-V127 PolarHBondContact N-O 3.48Å; L55-V127 PolarHBondContact O-N 3.42Å; L55-L129 HydrophobicContact CD1-CD1 3.67Å; L55-L129 HydrophobicContact CG-CD1 3.87Å; L55-F132 HydrophobicContact CB-CE2 4.4Å; L55-F132 HydrophobicContact CD1-CD2 3.98Å; L55-F132 HydrophobicContact CD1-CE2 3.76Å; L55-A176 HydrophobicContact CD1-CB 3.81Å
56M96.4Very high91.8Very high14 Ų1450.1 Ų50.17%0.06925%0.25CS..EExtended strand (participates in β ladder)trans-90.5136.8171.3-170.6-175.488.800110.3P45 P74 L108 F112 V124 F126P45-M56 HydrophobicContact CB-CB 3.96Å; P45-M56 HydrophobicContact CB-CE 4.46Å; P45-M56 WeakPolarHBondContact CD-O 3.45Å; P45-M56 HydrophobicContact CG-CB 3.95Å; P45-M56 HydrophobicContact CG-CE 4.02Å; P45-M56 PolarHBondContact O-N 3.15Å; M56-P74 HydrophobicContact CE-CG 3.65Å; M56-L108 HydrophobicContact CB-CD1 4.2Å; M56-L108 HydrophobicContact SD-CD1 3.87Å; M56-F112 HydrophobicContact SD-CE1 3.6Å; M56-F112 HydrophobicContact SD-CZ 4.16Å; M56-V124 HydrophobicContact CE-CG1 4.39Å; M56-V124 HydrophobicContact CG-CG1 3.59Å; M56-V124 HydrophobicContact SD-CG1 3.72Å; M56-F126 HydrophobicContact CB-CD1 3.82Å; M56-F126 HydrophobicContact CB-CE1 3.54Å; M56-F126 HydrophobicContact CB-CZ 4.28Å; M56-F126 HydrophobicContact CG-CD1 4.11Å; M56-F126 HydrophobicContact CG-CE1 3.59Å; M56-F126 HydrophobicContact CG-CE2 4.49Å; M56-F126 HydrophobicContact CG-CZ 3.8Å; M56-F126 HydrophobicContact SD-CE1 4.07Å; M56-F126 HydrophobicContact SD-CZ 3.95Å
57F96.4Very high90.9Very high0 Ų054.6 Ų54.60%027%0.271CS..EExtended strand (participates in β ladder)trans-128.2157.3175.9-63.4-86.5000110.9L55 V71 C72 F73 V124 F125 V127 F132 I168 T172 A176L55-F57 HydrophobicContact CB-CD2 4.36Å; L55-F57 HydrophobicContact CB-CE2 3.49Å; L55-F57 VanDerWaalsContact CB-CE2 3.49Å; L55-F57 HydrophobicContact CB-CZ 3.8Å; L55-F57 HydrophobicContact CD1-CZ 4.14Å; F57-V71 HydrophobicContact CB-CG1 3.96Å; F57-V71 HydrophobicContact CD1-CG1 3.93Å; F57-V71 HydrophobicContact CG-CG1 4.12Å; F57-C72 WeakPolarHBondContact CA-O 2.99Å; F57-F73 HydrophobicContact CD1-CD1 4.01Å; F57-F73 AromaticContact CD1-CE1 3.78Å; F57-F73 HydrophobicContact CD1-CE1 3.78Å; F57-F73 HydrophobicContact CD1-CZ 4.21Å; F57-F73 AromaticContact CE1-CD1 3.93Å; F57-F73 HydrophobicContact CE1-CD1 3.93Å; F57-F73 AromaticContact CE1-CE1 3.28Å; F57-F73 HydrophobicContact CE1-CE1 3.28Å; F57-F73 AromaticContact CE1-CE2 3.97Å; F57-F73 HydrophobicContact CE1-CE2 3.97Å; F57-F73 AromaticContact CE1-CZ 3.31Å; F57-F73 HydrophobicContact CE1-CZ 3.31Å; F57-F73 HydrophobicContact CE2-CE1 4.5Å; F57-F73 AromaticContact CZ-CE1 3.7Å; F57-F73 HydrophobicContact CZ-CE1 3.7Å; F57-F73 AromaticContact CZ-CZ 3.7Å; F57-F73 HydrophobicContact CZ-CZ 3.7Å; F57-V124 WeakPolarHBondContact O-CA 3.41Å; F57-F125 HydrophobicContact CB-CD1 4.09Å; F57-F125 HydrophobicContact CB-CE1 3.52Å; F57-F125 HydrophobicContact CB-CE2 4.11Å; F57-F125 HydrophobicContact CB-CZ 3.55Å; F57-F125 HydrophobicContact CD2-CE2 4.14Å; F57-F125 HydrophobicContact CD2-CZ 4.3Å; F57-F125 HydrophobicContact CG-CE2 4.39Å; F57-F125 HydrophobicContact CG-CZ 4.08Å; F57-F125 PolarHBondContact N-O 3.01Å; F57-F125 PolarHBondContact O-N 2.88Å; F57-F125 VanDerWaalsContact O-N 3.09Å; F57-V127 HydrophobicContact CD2-CB 4.38Å; F57-V127 HydrophobicContact CD2-CG2 3.8Å; F57-V127 HydrophobicContact CE2-CB 3.95Å; F57-V127 HydrophobicContact CE2-CG2 3.78Å; F57-F132 AromaticContact CE2-CE2 3.99Å; F57-F132 HydrophobicContact CE2-CE2 3.99Å; F57-F132 AromaticContact CE2-CZ 3.61Å; F57-F132 HydrophobicContact CE2-CZ 3.61Å; F57-F132 HydrophobicContact CZ-CE1 4.29Å; F57-F132 AromaticContact CZ-CE2 3.96Å; F57-F132 HydrophobicContact CZ-CE2 3.96Å; F57-F132 AromaticContact CZ-CZ 3.42Å; F57-F132 HydrophobicContact CZ-CZ 3.42Å; F57-F132 VanDerWaalsContact CZ-CZ 3.42Å; F57-I168 HydrophobicContact CE1-CG2 4.17Å; F57-T172 HydrophobicContact CD1-CG2 3.81Å; F57-T172 HydrophobicContact CE1-CG2 3.61Å; F57-A176 HydrophobicContact CZ-CB 4.17Å
58T94.7Very high90.5Very high5 Ų557.4 Ų57.43%0.03129%0.29CS..EExtended strand (participates in β ladder)trans-109.6149.3170.647.10000109.4V71 C72 P74 E96 V121 E123 V124T58-V71 WeakPolarHBondContact O-CA 3.33Å; T58-C72 PolarHBondContact N-O 2.78Å; T58-C72 PolarHBondContact O-N 3.27Å; T58-C72 PolarHBondContact OG1-O 2.99Å; T58-C72 PolarHBondContact OG1-SG 3.34Å; T58-P74 HydrophobicContact CG2-CG 4.12Å; T58-E96 PolarHBondContact OG1-OE1 3.46Å; T58-V121 HydrophobicContact CG2-CG1 3.9Å; T58-V121 HydrophobicContact CG2-CG2 4.1Å; T58-E123 CarbonylContact C-O 3.58Å; T58-E123 WeakPolarHBondContact CA-O 3.49Å; T58-V124 HydrophobicContact CG2-CG2 4.35Å
59V93.9Very high90.3Very high12 Ų1258.5 Ų58.57%0.07330%0.303CS..EExtended strand (participates in β ladder)trans-103.2122.3161.9-178.70000107.3V71 K122 E123 F125 Y166V59-V71 HydrophobicContact CG2-CG2 4.35Å; V59-K122 HydrophobicContact CB-CB 4.27Å; V59-K122 HydrophobicContact CG1-CB 4.16Å; V59-K122 HydrophobicContact CG1-CD 4.09Å; V59-K122 WeakPolarHBondContact O-CB 3.38Å; V59-K122 PolarHBondContact O-N 3.28Å; V59-E123 HydrophobicContact CB-CB 4.2Å; V59-E123 HydrophobicContact CG2-CB 4.18Å; V59-E123 PolarHBondContact N-O 3.34Å; V59-F125 HydrophobicContact CG2-CD1 4.11Å; V59-F125 HydrophobicContact CG2-CE1 3.83Å; V59-Y166 HydrophobicContact CG2-CD1 3.98Å; V59-Y166 HydrophobicContact CG2-CE1 3.84Å
60R92.7Very high90.4Very high13 Ų1355.9 Ų55.95%0.04930%0.295CS..EExtended strand (participates in β ladder)trans-62.6137.7179-69179.462.985-5.9110.9L64 R66 E67 G69 E70 C72 E96R60-L64 HydrophobicContact CB-CD1 4.11Å; R60-L64 HydrophobicContact CG-CD1 4.47Å; R60-R66 PolarHBondContact NE-O 2.99Å; R60-R66 VanDerWaalsContact NE-O 3.07Å; R60-R66 PolarHBondContact NH2-O 3.41Å; R60-E67 WeakPolarHBondContact CB-O 3.18Å; R60-E67 WeakPolarHBondContact CD-O 3.08Å; R60-E67 PolarHBondContact NE-O 2.91Å; R60-G69 VanDerWaalsContact O-CA 3.31Å; R60-G69 WeakPolarHBondContact O-CA 3.36Å; R60-G69 PolarHBondContact O-N 2.88Å; R60-E70 PolarHBondContact N-O 3.32Å; R60-C72 WeakPolarHBondContact CG-SG 3.5Å; R60-E96 WeakPolarHBondContact CG-OE2 3.41Å; R60-E96 IonicContact CZ-OE2 3.58Å; R60-E96 IonicContact NH1-OE2 3.68Å; R60-E96 PolarHBondContact NH1-OE2 2.87Å
61S92.8Very high90.7Very high4 Ų453.3 Ų53.33%0.02827%0.267CS..PPolyproline II helixtrans-57.5139.2175.3167.80000111.3K63 L64 D119 E120S61-K63 PolarHBondContact O-N 2.87Å; S61-K63 VanDerWaalsContact O-N 3.09Å; S61-K63 WeakPolarHBondContact OG-CB 3.37Å; S61-K63 PolarHBondContact OG-N 2.83Å; S61-K63 VanDerWaalsContact OG-N 3.16Å; S61-L64 WeakPolarHBondContact O-CB 3.42Å; S61-L64 PolarHBondContact O-N 2.74Å; S61-L64 VanDerWaalsContact O-N 3.11Å; S61-D119 WeakPolarHBondContact CB-O 3.27Å; S61-D119 PolarHBondContact OG-O 3.22Å; S61-E120 VanDerWaalsContact CB-O 3.27Å; S61-E120 WeakPolarHBondContact CB-O 3.26Å; S61-E120 PolarHBondContact N-O 3.27Å
62D92.5Very high90.9Very high99 Ų9952.1 Ų52.153%0.52925%0.252SS..THydrogen-bonded Turntrans-64.2-13.4175.3-62.1-47.5000112.1K122D62-K122 IonicContact OD1-NZ 2.71Å; D62-K122 IonicContact OD2-NZ 2.86Å; D62-K122 PolarHBondContact OD2-NZ 3.02Å
63K89.5Confident90.7Very high140 Ų14048 Ų4861%0.60923%0.234SC*.THydrogen-bonded Turntrans-79.8-15.2177.2-57.4169.5-178.71630113.2S61 A118 D119S61-K63 PolarHBondContact O-N 2.87Å; S61-K63 VanDerWaalsContact O-N 3.09Å; S61-K63 WeakPolarHBondContact OG-CB 3.37Å; S61-K63 PolarHBondContact OG-N 2.83Å; S61-K63 VanDerWaalsContact OG-N 3.16Å; K63-A118 PolarHBondContact NZ-O 2.85Å; K63-D119 IonicContact NZ-OD1 3.55Å; K63-D119 PolarHBondContact NZ-OD1 3.11Å
64L84.4Confident90.1Very high45 Ų4547.6 Ų47.624%0.23623%0.232CC..  trans-75.5145.5-175.9-68.4174.4000111.6R60 S61 R66 E120R60-L64 HydrophobicContact CB-CD1 4.11Å; R60-L64 HydrophobicContact CG-CD1 4.47Å; S61-L64 WeakPolarHBondContact O-CB 3.42Å; S61-L64 PolarHBondContact O-N 2.74Å; S61-L64 VanDerWaalsContact O-N 3.11Å; L64-R66 VanDerWaalsContact C-N 3.33Å; L64-R66 PolarHBondContact O-N 2.83Å; L64-E120 VanDerWaalsContact CD1-O 3.29Å; L64-E120 WeakPolarHBondContact CD1-O 3.4Å
65K81.7Confident89Confident213 Ų21346.1 Ų46.193%0.92623%0.228SC*.SBendtrans-71-27.9179.6-70.7-176.1179.7177.80113.6
66R72.5Confident87.5Confident138 Ų13846.1 Ų46.152%0.52123%0.228SC..SBendtrans-115.7131-177.3-77.6-170.1171-179.81.6110.1R60 L64 P68 D98R60-R66 PolarHBondContact NE-O 2.99Å; R60-R66 VanDerWaalsContact NE-O 3.07Å; R60-R66 PolarHBondContact NH2-O 3.41Å; L64-R66 VanDerWaalsContact C-N 3.33Å; L64-R66 PolarHBondContact O-N 2.83Å; R66-P68 VanDerWaalsContact C-CD 3.46Å; R66-D98 IonicContact CZ-OD2 2.76Å; R66-D98 IonicContact NH1-OD2 3.4Å; R66-D98 PolarHBondContact NH1-OD2 3.09Å
67E77.6Confident86.1Confident94 Ų9450.7 Ų50.744%0.43925%0.247SC..SBendtrans49.249.9172.3-64.1177.9170.700113.2R60 G69 E70R60-E67 WeakPolarHBondContact CB-O 3.18Å; R60-E67 WeakPolarHBondContact CD-O 3.08Å; R60-E67 PolarHBondContact NE-O 2.91Å; E67-G69 PolarHBondContact O-N 2.84Å; E67-E70 HydrophobicContact CB-CB 3.93Å; E67-E70 VanDerWaalsContact CB-OE2 3.3Å; E67-E70 WeakPolarHBondContact CB-OE2 3.46Å; E67-E70 VanDerWaalsContact CG-OE2 3.25Å; E67-E70 WeakPolarHBondContact CG-OE2 3.43Å; E67-E70 WeakPolarHBondContact O-CB 3.43Å; E67-E70 PolarHBondContact O-N 3.4Å
68P86.1Confident84.8Confident73 Ų7354.3 Ų54.347%0.47426%0.261SS..THydrogen-bonded Turntrans-60.7133.4177.926.5-33.7000110.5R66 E70R66-P68 VanDerWaalsContact C-CD 3.46Å; P68-E70 VanDerWaalsContact C-N 3.25Å; P68-E70 PolarHBondContact O-N 3.39Å
69G91.7Very high84Confident32 Ų3257.1 Ų57.133%0.3328%0.276SS..THydrogen-bonded Turntrans77.31.1-179.500000115.4R60 E67R60-G69 VanDerWaalsContact O-CA 3.31Å; R60-G69 WeakPolarHBondContact O-CA 3.36Å; R60-G69 PolarHBondContact O-N 2.88Å; E67-G69 PolarHBondContact O-N 2.84Å
70E91.7Very high83.3Confident52 Ų5262.8 Ų62.824%0.24331%0.313CS..  trans-74.6148.9178.4-171156.4-17300112.1R60 E67 P68R60-E70 PolarHBondContact N-O 3.32Å; E67-E70 HydrophobicContact CB-CB 3.93Å; E67-E70 VanDerWaalsContact CB-OE2 3.3Å; E67-E70 WeakPolarHBondContact CB-OE2 3.46Å; E67-E70 VanDerWaalsContact CG-OE2 3.25Å; E67-E70 WeakPolarHBondContact CG-OE2 3.43Å; E67-E70 WeakPolarHBondContact O-CB 3.43Å; E67-E70 PolarHBondContact O-N 3.4Å; P68-E70 VanDerWaalsContact C-N 3.25Å; P68-E70 PolarHBondContact O-N 3.39Å
71V94.7Very high82.9Confident7 Ų767.6 Ų67.64%0.04234%0.343CS..EExtended strand (participates in β ladder)trans-87126.1173.6174.20000109.9F57 T58 V59 F125 L167 I168 T172F57-V71 HydrophobicContact CB-CG1 3.96Å; F57-V71 HydrophobicContact CD1-CG1 3.93Å; F57-V71 HydrophobicContact CG-CG1 4.12Å; T58-V71 WeakPolarHBondContact O-CA 3.33Å; V59-V71 HydrophobicContact CG2-CG2 4.35Å; V71-F125 HydrophobicContact CB-CZ 4.48Å; V71-F125 HydrophobicContact CG1-CE1 3.98Å; V71-F125 HydrophobicContact CG1-CZ 3.62Å; V71-F125 HydrophobicContact CG2-CE1 4.08Å; V71-F125 HydrophobicContact CG2-CZ 3.96Å; V71-L167 WeakPolarHBondContact CG2-O 3.4Å; V71-I168 HydrophobicContact CG1-CB 4.42Å; V71-I168 HydrophobicContact CG1-CG1 3.8Å; V71-I168 HydrophobicContact CG1-CG2 4.37Å; V71-T172 PolarHBondContact O-OG1 3.07Å
72C92.2Very high82.4Confident15 Ų1568 Ų6810%0.10135%0.345CS..EExtended strand (participates in β ladder)trans-140.9169.8-178.848.40000112F57 T58 R60 E96F57-C72 WeakPolarHBondContact CA-O 2.99Å; T58-C72 PolarHBondContact N-O 2.78Å; T58-C72 PolarHBondContact O-N 3.27Å; T58-C72 PolarHBondContact OG1-O 2.99Å; T58-C72 PolarHBondContact OG1-SG 3.34Å; R60-C72 WeakPolarHBondContact CG-SG 3.5Å; C72-E96 PolarHBondContact SG-OE1 3.1Å; C72-E96 PolarHBondContact SG-OE2 2.79Å
73F91.1Very high82.1Confident6 Ų668.8 Ų68.83%0.02635%0.354CS..  trans-85147.2162.6-76-58.4000109.2V42 L43 V44 L55 F57 G75 T172 L175 A176V42-F73 HydrophobicContact CB-CB 4.27Å; L43-F73 WeakPolarHBondContact O-CB 3.31Å; V44-F73 HydrophobicContact CG1-CD1 4.42Å; V44-F73 HydrophobicContact CG1-CE1 3.85Å; V44-F73 HydrophobicContact CG1-CE2 4.31Å; V44-F73 HydrophobicContact CG1-CZ 3.77Å; V44-F73 HydrophobicContact CG2-CD2 4.16Å; V44-F73 HydrophobicContact CG2-CE2 4.23Å; V44-F73 HydrophobicContact CG2-CG 4.36Å; V44-F73 HydrophobicContact CG2-CZ 4.47Å; L55-F73 HydrophobicContact CB-CE1 4.44Å; L55-F73 HydrophobicContact CD1-CZ 4.24Å; L55-F73 HydrophobicContact CD2-CE1 4.18Å; L55-F73 HydrophobicContact CD2-CZ 4.4Å; F57-F73 HydrophobicContact CD1-CD1 4.01Å; F57-F73 AromaticContact CD1-CE1 3.78Å; F57-F73 HydrophobicContact CD1-CE1 3.78Å; F57-F73 HydrophobicContact CD1-CZ 4.21Å; F57-F73 AromaticContact CE1-CD1 3.93Å; F57-F73 HydrophobicContact CE1-CD1 3.93Å; F57-F73 AromaticContact CE1-CE1 3.28Å; F57-F73 HydrophobicContact CE1-CE1 3.28Å; F57-F73 AromaticContact CE1-CE2 3.97Å; F57-F73 HydrophobicContact CE1-CE2 3.97Å; F57-F73 AromaticContact CE1-CZ 3.31Å; F57-F73 HydrophobicContact CE1-CZ 3.31Å; F57-F73 HydrophobicContact CE2-CE1 4.5Å; F57-F73 AromaticContact CZ-CE1 3.7Å; F57-F73 HydrophobicContact CZ-CE1 3.7Å; F57-F73 AromaticContact CZ-CZ 3.7Å; F57-F73 HydrophobicContact CZ-CZ 3.7Å; F73-G75 PolarHBondContact O-N 2.92Å; F73-T172 HydrophobicContact CD2-CG2 4Å; F73-T172 HydrophobicContact CE2-CG2 4.05Å; F73-L175 HydrophobicContact CD2-CB 4.34Å; F73-L175 HydrophobicContact CD2-CD1 4.23Å; F73-L175 HydrophobicContact CE2-CB 3.77Å; F73-L175 HydrophobicContact CE2-CD1 4.48Å; F73-A176 HydrophobicContact CZ-CB 4.19Å
74P83.8Confident81.7Confident2 Ų265.5 Ų65.51%0.01334%0.343CS..SBendtrans-55.9136.6171.5-16.926.2000111.2V42 L43 P45 M56 T58 A93V42-P74 CarbonylContact C-O 3.5Å; V42-P74 WeakPolarHBondContact CA-O 3.4Å; L43-P74 PolarHBondContact N-O 2.92Å; P45-P74 HydrophobicContact CG-CG 4.05Å; M56-P74 HydrophobicContact CE-CG 3.65Å; T58-P74 HydrophobicContact CG2-CG 4.12Å; P74-A93 HydrophobicContact CB-CB 3.64Å
75G74.1Confident81.4Confident4 Ų464.2 Ų64.24%0.04134%0.336CS..EExtended strand (participates in β ladder)trans145.9164.3174.900000116S41 F73 E92 E95 E96 N97S41-G75 CarbonylContact O-C 3.52Å; S41-G75 VanDerWaalsContact O-CA 3.25Å; S41-G75 WeakPolarHBondContact O-CA 3.01Å; F73-G75 PolarHBondContact O-N 2.92Å; G75-E92 WeakPolarHBondContact CA-O 3.33Å; G75-E92 PolarHBondContact N-O 2.92Å; G75-E95 CarbonylContact C-O 3.52Å; G75-E96 WeakPolarHBondContact O-CA 3.43Å; G75-E96 WeakPolarHBondContact O-CB 3.3Å; G75-E96 VanDerWaalsContact O-CG 3.26Å; G75-E96 WeakPolarHBondContact O-CG 3.44Å; G75-N97 PolarHBondContact O-N 3.34Å
76G66.4Low81.3Confident0 Ų057.5 Ų57.50%031%0.313CS..EExtended strand (participates in β ladder)trans178.8-147.4-168.300000114.4F40 S41 E92F40-G76 WeakPolarHBondContact CA-O 3.15Å; F40-G76 WeakPolarHBondContact CB-O 3.35Å; F40-G76 WeakPolarHBondContact CD1-O 3.43Å; S41-G76 PolarHBondContact N-O 2.81Å; S41-G76 VanDerWaalsContact N-O 3.11Å; S41-G76 PolarHBondContact O-N 2.88Å; G76-E92 VanDerWaalsContact C-CG 3.43Å; G76-E92 WeakPolarHBondContact CA-OE2 3.44Å
77K66.8Low81.8Confident110 Ų11052.1 Ų52.148%0.47830%0.298SS..EExtended strand (participates in β ladder)trans-79.1136.7-162.7-167.6-180176-174.50112.8F40 D79 R91 E92F40-K77 VanDerWaalsContact CD1-CA 3.49Å; F40-K77 HydrophobicContact CD1-CB 4.04Å; F40-K77 VanDerWaalsContact CD1-N 3.35Å; F40-K77 VanDerWaalsContact CE1-CA 3.45Å; F40-K77 HydrophobicContact CE1-CB 3.43Å; F40-K77 VanDerWaalsContact CE1-CB 3.43Å; F40-K77 HydrophobicContact CE1-CG 3.93Å; F40-K77 HydrophobicContact CE2-CG 4.27Å; F40-K77 HydrophobicContact CZ-CB 3.8Å; F40-K77 HydrophobicContact CZ-CD 4.25Å; F40-K77 HydrophobicContact CZ-CG 3.75Å; K77-D79 PolarHBondContact O-N 3.37Å; K77-R91 PolarHBondContact O-NH2 2.97Å; K77-E92 PolarHBondContact N-OE2 2.93Å; K77-E92 WeakPolarHBondContact O-CG 2.94Å
78R69.7Low81.9Confident76 Ų7647.6 Ų47.629%0.28728%0.277SS..PPolyproline II helixtrans-62.5129.6170.2-174.6163179.3172.2-1113.1K39 D82 T83 D85 T88K39-R78 PolarHBondContact O-N 3Å; R78-D82 HydrophobicContact CG-CB 4Å; R78-D82 PolarHBondContact NE-O 3.34Å; R78-D82 PolarHBondContact NH2-O 2.87Å; R78-T83 VanDerWaalsContact NH2-C 3.33Å; R78-T83 PolarHBondContact NH2-O 2.97Å; R78-D85 IonicContact CZ-OD1 3.87Å; R78-D85 IonicContact NH1-OD1 3.96Å; R78-D85 PolarHBondContact NH1-OD1 3.25Å; R78-T88 HydrophobicContact CB-CG2 3.9Å; R78-T88 HydrophobicContact CG-CG2 4.45Å; R78-T88 VanDerWaalsContact CG-OG1 3.32Å; R78-T88 WeakPolarHBondContact CG-OG1 3.17Å
79D77.8Confident81.5Confident64 Ų6444.1 Ų44.134%0.34226%0.255SS..PPolyproline II helixtrans-89.6145169.4-170.4-69.3000109.5K77 V81 D82K77-D79 PolarHBondContact O-N 3.37Å; D79-V81 HydrophobicContact CB-CG2 4.22Å; D79-V81 PolarHBondContact O-N 3.15Å; D79-V81 WeakPolarHBondContact OD1-CG1 3.27Å; D79-V81 VanDerWaalsContact OD1-CG2 3.3Å; D79-V81 WeakPolarHBondContact OD1-CG2 3.29Å; D79-V81 PolarHBondContact OD1-N 3.23Å; D79-D82 PolarHBondContact N-OD2 3.19Å; D79-D82 WeakPolarHBondContact O-CB 3.46Å; D79-D82 PolarHBondContact O-N 3.34Å
80P79.1Confident80.6Confident132 Ų13247.6 Ų47.686%0.85727%0.265SS*.THydrogen-bonded Turntrans-49.6-26.7172.1-29.334.9000115.7D82P80-D82 VanDerWaalsContact C-N 3.34Å
81V84.6Confident79.9Confident113 Ų11347.7 Ų47.769%0.68526%0.263SS*.THydrogen-bonded Turntrans-79-15.8177.7-52.60000113.5D79 T83D79-V81 HydrophobicContact CB-CG2 4.22Å; D79-V81 PolarHBondContact O-N 3.15Å; D79-V81 WeakPolarHBondContact OD1-CG1 3.27Å; D79-V81 VanDerWaalsContact OD1-CG2 3.3Å; D79-V81 WeakPolarHBondContact OD1-CG2 3.29Å; D79-V81 PolarHBondContact OD1-N 3.23Å; V81-T83 PolarHBondContact O-N 3.39Å
82D82.2Confident78.7Confident12 Ų1248 Ų486%0.06426%0.264CS..  trans-70.4122-179.7-64.9-34.3000110.4R78 D79 P80 D84 A87 T88 R91R78-D82 HydrophobicContact CG-CB 4Å; R78-D82 PolarHBondContact NE-O 3.34Å; R78-D82 PolarHBondContact NH2-O 2.87Å; D79-D82 PolarHBondContact N-OD2 3.19Å; D79-D82 WeakPolarHBondContact O-CB 3.46Å; D79-D82 PolarHBondContact O-N 3.34Å; P80-D82 VanDerWaalsContact C-N 3.34Å; D82-D84 VanDerWaalsContact C-N 3.33Å; D82-D84 PolarHBondContact O-N 3.49Å; D82-A87 HydrophobicContact CB-CB 4.39Å; D82-T88 PolarHBondContact OD2-OG1 2.92Å; D82-R91 WeakPolarHBondContact OD1-CD 3.49Å; D82-R91 IonicContact OD1-CZ 3.72Å; D82-R91 IonicContact OD1-NE 2.82Å; D82-R91 PolarHBondContact OD1-NE 2.86Å; D82-R91 IonicContact OD1-NH2 2.66Å; D82-R91 IonicContact OD2-CZ 2.83Å; D82-R91 IonicContact OD2-NE 2.87Å; D82-R91 PolarHBondContact OD2-NE 2.81Å; D82-R91 VanDerWaalsContact OD2-NE 3.15Å; D82-R91 IonicContact OD2-NH2 2.87Å; D82-R91 PolarHBondContact OD2-NH2 3.49Å
83T85.7Confident76.9Confident116 Ų11648.9 Ų48.971%0.71227%0.272SS*.SBendtrans-65.2-36.8-178.5520000112.2R78 V81R78-T83 VanDerWaalsContact NH2-C 3.33Å; R78-T83 PolarHBondContact NH2-O 2.97Å; V81-T83 PolarHBondContact O-N 3.39Å
84D82.7Confident74.8Confident72 Ų7255.3 Ų55.339%0.38530%0.302SS..SBendtrans-155.1-176.8179.657.345.3000111.9D82 T86 A87 T88D82-D84 VanDerWaalsContact C-N 3.33Å; D82-D84 PolarHBondContact O-N 3.49Å; D84-T86 VanDerWaalsContact C-N 3.29Å; D84-T86 PolarHBondContact O-N 3.43Å; D84-T86 WeakPolarHBondContact OD1-CA 3.39Å; D84-T86 VanDerWaalsContact OD1-CB 3.31Å; D84-T86 WeakPolarHBondContact OD1-CB 3.19Å; D84-T86 PolarHBondContact OD1-N 3.04Å; D84-A87 PolarHBondContact O-N 3.18Å; D84-A87 PolarHBondContact OD1-N 2.84Å; D84-T88 PolarHBondContact O-N 2.71Å; D84-T88 PolarHBondContact O-OG1 3.03Å
85D77.2Confident72.7Confident17 Ų1759.6 Ų59.69%0.09132%0.322CS..Hα-helixtrans-73.1-23.1-177.2-58.3-24.6000111.4S41 R78 T88 A89 T102S41-D85 WeakPolarHBondContact CB-O 3.32Å; S41-D85 PolarHBondContact OG-O 2.87Å; R78-D85 IonicContact CZ-OD1 3.87Å; R78-D85 IonicContact NH1-OD1 3.96Å; R78-D85 PolarHBondContact NH1-OD1 3.25Å; D85-T88 WeakPolarHBondContact O-CB 3.49Å; D85-A89 WeakPolarHBondContact O-CB 3.25Å; D85-A89 PolarHBondContact O-N 3.32Å; D85-T102 HydrophobicContact CB-CG2 4.47Å
86T80.4Confident71.2Confident72 Ų7260.8 Ų60.844%0.44233%0.327SS..Hα-helixtrans-70.8-45.1170.5-600000111D84 T88 A89 L90 V104D84-T86 VanDerWaalsContact C-N 3.29Å; D84-T86 PolarHBondContact O-N 3.43Å; D84-T86 WeakPolarHBondContact OD1-CA 3.39Å; D84-T86 VanDerWaalsContact OD1-CB 3.31Å; D84-T86 WeakPolarHBondContact OD1-CB 3.19Å; D84-T86 PolarHBondContact OD1-N 3.04Å; T86-T88 VanDerWaalsContact C-N 3.27Å; T86-T88 PolarHBondContact O-N 2.92Å; T86-A89 PolarHBondContact O-N 3.07Å; T86-L90 HydrophobicContact CG2-CD1 4.12Å; T86-L90 HydrophobicContact CG2-CG 4.48Å; T86-L90 VanDerWaalsContact O-CG 3.31Å; T86-L90 WeakPolarHBondContact O-CG 3.26Å; T86-L90 PolarHBondContact O-N 2.76Å; T86-V104 HydrophobicContact CG2-CG1 4.25Å
87A82.1Confident70Confident25 Ų2564.9 Ų64.921%0.20735%0.349CS..Hα-helixtrans-58.7-41.7173.200000111.1D82 D84 L90 R91D82-A87 HydrophobicContact CB-CB 4.39Å; D84-A87 PolarHBondContact O-N 3.18Å; D84-A87 PolarHBondContact OD1-N 2.84Å; A87-L90 PolarHBondContact O-N 2.75Å; A87-R91 WeakPolarHBondContact O-CB 3.48Å; A87-R91 PolarHBondContact O-N 2.83Å
88T80.9Confident68.7Low0 Ų063.6 Ų63.60%035%0.347CS..Hα-helixtrans-58.9-51.7172.9-52.60000111.1R78 D82 D84 D85 T86 L90 R91 E92R78-T88 HydrophobicContact CB-CG2 3.9Å; R78-T88 HydrophobicContact CG-CG2 4.45Å; R78-T88 VanDerWaalsContact CG-OG1 3.32Å; R78-T88 WeakPolarHBondContact CG-OG1 3.17Å; D82-T88 PolarHBondContact OD2-OG1 2.92Å; D84-T88 PolarHBondContact O-N 2.71Å; D84-T88 PolarHBondContact O-OG1 3.03Å; D85-T88 WeakPolarHBondContact O-CB 3.49Å; T86-T88 VanDerWaalsContact C-N 3.27Å; T86-T88 PolarHBondContact O-N 2.92Å; T88-L90 VanDerWaalsContact C-N 3.27Å; T88-L90 PolarHBondContact O-N 3.42Å; T88-R91 PolarHBondContact O-N 3.3Å; T88-E92 HydrophobicContact CG2-CG 3.91Å; T88-E92 WeakPolarHBondContact O-CB 3.22Å; T88-E92 WeakPolarHBondContact O-CG 3.3Å; T88-E92 PolarHBondContact O-N 3.39Å
89A75.8Confident68.3Low0 Ų061.9 Ų61.90%035%0.349CS..Hα-helixtrans-61.4-35.5-179.700000112.4L43 D85 T86 A93 V104L43-A89 HydrophobicContact CB-CB 4.37Å; D85-A89 WeakPolarHBondContact O-CB 3.25Å; D85-A89 PolarHBondContact O-N 3.32Å; T86-A89 PolarHBondContact O-N 3.07Å; A89-A93 WeakPolarHBondContact O-CA 3.2Å; A89-A93 WeakPolarHBondContact O-CB 3.43Å; A89-A93 PolarHBondContact O-N 3.2Å; A89-V104 HydrophobicContact CB-CB 3.93Å; A89-V104 HydrophobicContact CB-CG2 3.9Å
90L72.7Confident67.9Low104 Ų10460.5 Ų60.555%0.54534%0.342SS..Hα-helixtrans-71.8-41.8177.1-70.1172.3000112.2L43 T86 A87 T88L43-L90 HydrophobicContact CD1-CD2 4.49Å; T86-L90 HydrophobicContact CG2-CD1 4.12Å; T86-L90 HydrophobicContact CG2-CG 4.48Å; T86-L90 VanDerWaalsContact O-CG 3.31Å; T86-L90 WeakPolarHBondContact O-CG 3.26Å; T86-L90 PolarHBondContact O-N 2.76Å; A87-L90 PolarHBondContact O-N 2.75Å; T88-L90 VanDerWaalsContact C-N 3.27Å; T88-L90 PolarHBondContact O-N 3.42Å
91R77.2Confident67.7Low55 Ų5557.3 Ų57.321%0.20832%0.319CS..Hα-helixtrans-69.7-51.2176.7-175.5-177.358.866.510.8110.8K77 D82 A87 T88 A93 Q94 E95K77-R91 PolarHBondContact O-NH2 2.97Å; D82-R91 WeakPolarHBondContact OD1-CD 3.49Å; D82-R91 IonicContact OD1-CZ 3.72Å; D82-R91 IonicContact OD1-NE 2.82Å; D82-R91 PolarHBondContact OD1-NE 2.86Å; D82-R91 IonicContact OD1-NH2 2.66Å; D82-R91 IonicContact OD2-CZ 2.83Å; D82-R91 IonicContact OD2-NE 2.87Å; D82-R91 PolarHBondContact OD2-NE 2.81Å; D82-R91 VanDerWaalsContact OD2-NE 3.15Å; D82-R91 IonicContact OD2-NH2 2.87Å; D82-R91 PolarHBondContact OD2-NH2 3.49Å; A87-R91 WeakPolarHBondContact O-CB 3.48Å; A87-R91 PolarHBondContact O-N 2.83Å; T88-R91 PolarHBondContact O-N 3.3Å; R91-A93 PolarHBondContact O-N 3.36Å; R91-Q94 WeakPolarHBondContact O-CA 3.24Å; R91-Q94 WeakPolarHBondContact O-CB 3.42Å; R91-Q94 VanDerWaalsContact O-CG 3.31Å; R91-Q94 WeakPolarHBondContact O-CG 3.46Å; R91-Q94 PolarHBondContact O-N 2.74Å; R91-E95 IonicContact NH1-OE2 3.15Å; R91-E95 PolarHBondContact NH1-OE2 2.8Å
92E70.6Confident67.6Low13 Ų1353.7 Ų53.76%0.06130%0.298CS..Hα-helixtrans-75.1-8.9178.8-64.6-80.5149.200112.7G75 G76 K77 T88 Q94 E95G75-E92 WeakPolarHBondContact CA-O 3.33Å; G75-E92 PolarHBondContact N-O 2.92Å; G76-E92 VanDerWaalsContact C-CG 3.43Å; G76-E92 WeakPolarHBondContact CA-OE2 3.44Å; K77-E92 PolarHBondContact N-OE2 2.93Å; K77-E92 WeakPolarHBondContact O-CG 2.94Å; T88-E92 HydrophobicContact CG2-CG 3.91Å; T88-E92 WeakPolarHBondContact O-CB 3.22Å; T88-E92 WeakPolarHBondContact O-CG 3.3Å; T88-E92 PolarHBondContact O-N 3.39Å; E92-Q94 PolarHBondContact O-N 3.02Å; E92-E95 CarbonylContact C-O 3.57Å; E92-E95 VanDerWaalsContact CA-O 3.3Å; E92-E95 WeakPolarHBondContact CA-O 3.49Å; E92-E95 WeakPolarHBondContact CB-O 3.37Å; E92-E95 CarbonylContact O-C 3.45Å; E92-E95 PolarHBondContact O-N 3.06Å
93A53.8Low67.9Low33 Ų3356 Ų5627%0.27331%0.314SS..THydrogen-bonded Turntrans-57.6-7.5158.900000112.1L43 P74 A89 R91L43-A93 HydrophobicContact CB-CB 4.12Å; L43-A93 HydrophobicContact CD2-CB 3.7Å; P74-A93 HydrophobicContact CB-CB 3.64Å; A89-A93 WeakPolarHBondContact O-CA 3.2Å; A89-A93 WeakPolarHBondContact O-CB 3.43Å; A89-A93 PolarHBondContact O-N 3.2Å; R91-A93 PolarHBondContact O-N 3.36Å
94Q47.3Very low68.1Low141 Ų14151.7 Ų51.766%0.65929%0.287SS*.THydrogen-bonded Turntrans-104.5-12.7170.7-47.1179.1-33.600114R91 E92 E120R91-Q94 WeakPolarHBondContact O-CA 3.24Å; R91-Q94 WeakPolarHBondContact O-CB 3.42Å; R91-Q94 VanDerWaalsContact O-CG 3.31Å; R91-Q94 WeakPolarHBondContact O-CG 3.46Å; R91-Q94 PolarHBondContact O-N 2.74Å; E92-Q94 PolarHBondContact O-N 3.02Å; Q94-E120 VanDerWaalsContact O-OE2 3.11Å
95E40.3Very low68.7Low92 Ų9250.5 Ų50.543%0.4328%0.282SS..SBendtrans-152.9136.1-171-61.2-179.3162.600110.8G75 R91 E92 E120G75-E95 CarbonylContact C-O 3.52Å; R91-E95 IonicContact NH1-OE2 3.15Å; R91-E95 PolarHBondContact NH1-OE2 2.8Å; E92-E95 CarbonylContact C-O 3.57Å; E92-E95 VanDerWaalsContact CA-O 3.3Å; E92-E95 WeakPolarHBondContact CA-O 3.49Å; E92-E95 WeakPolarHBondContact CB-O 3.37Å; E92-E95 CarbonylContact O-C 3.45Å; E92-E95 PolarHBondContact O-N 3.06Å; E95-E120 WeakPolarHBondContact CA-OE2 3.39Å
96E41Very low69.5Low30 Ų3050.7 Ų50.714%0.1429%0.288CS..  trans-125.6144.9-167.6-64.9-173.4175.700119.4T58 R60 C72 G75T58-E96 PolarHBondContact OG1-OE1 3.46Å; R60-E96 WeakPolarHBondContact CG-OE2 3.41Å; R60-E96 IonicContact CZ-OE2 3.58Å; R60-E96 IonicContact NH1-OE2 3.68Å; R60-E96 PolarHBondContact NH1-OE2 2.87Å; C72-E96 PolarHBondContact SG-OE1 3.1Å; C72-E96 PolarHBondContact SG-OE2 2.79Å; G75-E96 WeakPolarHBondContact O-CA 3.43Å; G75-E96 WeakPolarHBondContact O-CB 3.3Å; G75-E96 VanDerWaalsContact O-CG 3.26Å; G75-E96 WeakPolarHBondContact O-CG 3.44Å
97N41.6Very low70.1Confident86 Ų8650 Ų5046%0.4628%0.279SS..  trans-172177.3169.2-89.3-38.6000118.2F40 G75F40-N97 HydrophobicContact CD1-CB 4.15Å; F40-N97 WeakPolarHBondContact CD1-O 3.29Å; F40-N97 HydrophobicContact CE1-CB 3.44Å; F40-N97 VanDerWaalsContact CE1-CB 3.44Å; F40-N97 WeakPolarHBondContact CE1-O 3.07Å; F40-N97 HydrophobicContact CZ-CB 4.36Å; G75-N97 PolarHBondContact O-N 3.34Å
98D41.2Very low70.7Confident82 Ų8250.1 Ų50.144%0.43928%0.276SS..  trans-102.2121.3-171.6-60.9-61000118.7F40 R66F40-D98 WeakPolarHBondContact CE2-O 3.31Å; F40-D98 WeakPolarHBondContact CZ-O 3.08Å; R66-D98 IonicContact CZ-OD2 2.76Å; R66-D98 IonicContact NH1-OD2 3.4Å; R66-D98 PolarHBondContact NH1-OD2 3.09Å
99A59.3Low71.1Confident41 Ų4154.3 Ų54.334%0.33930%0.298SS..SBendtrans-164-145.3144.700000110.6N38 F40 V101N38-A99 HydrophobicContact CB-CB 4.02Å; F40-A99 VanDerWaalsContact CD2-CA 3.43Å; F40-A99 HydrophobicContact CD2-CB 3.11Å; F40-A99 HydrophobicContact CE2-CB 3.13Å; F40-A99 HydrophobicContact CG-CB 4.19Å; F40-A99 VanDerWaalsContact CG-N 3.26Å; F40-A99 HydrophobicContact CZ-CB 4.22Å; A99-V101 WeakPolarHBondContact O-CG2 3.13Å; A99-V101 PolarHBondContact O-N 3.01Å
100L69.4Low71.6Confident35 Ų3558.1 Ų58.118%0.18332%0.316CS..EExtended strand (participates in β ladder)trans-54.2107.5176.4-173.8102000109.2F40 F207 Y211F40-L100 PolarHBondContact N-O 3.34Å; L100-F207 HydrophobicContact CD1-CE2 3.61Å; L100-F207 HydrophobicContact CD1-CZ 3.83Å; L100-Y211 HydrophobicContact CD1-CD2 4.29Å
101V74.9Confident72.4Confident64 Ų6458.3 Ų58.339%0.38832%0.317SS..EExtended strand (participates in β ladder)trans-91.6121.5-173.5-1790000110.2F40 V42 A99 P103F40-V101 HydrophobicContact CB-CG2 4.39Å; F40-V101 CarbonylContact O-C 3.25Å; F40-V101 WeakPolarHBondContact O-CA 3.26Å; V42-V101 HydrophobicContact CB-CG1 3.99Å; V42-V101 HydrophobicContact CG1-CG1 3.56Å; V42-V101 HydrophobicContact CG2-CG1 3.37Å; A99-V101 WeakPolarHBondContact O-CG2 3.13Å; A99-V101 PolarHBondContact O-N 3.01Å; V101-P103 WeakPolarHBondContact O-CD 3.18Å
102T84.1Confident73.1Confident38 Ų3859.7 Ų59.723%0.23333%0.325CS..EExtended strand (participates in β ladder)trans-96.6106.6169.1-55.20000108.8F40 S41 V42 D85 V104F40-T102 PolarHBondContact O-N 3.24Å; S41-T102 VanDerWaalsContact CA-O 3.24Å; S41-T102 WeakPolarHBondContact CA-O 3.46Å; V42-T102 PolarHBondContact N-O 2.8Å; D85-T102 HydrophobicContact CB-CG2 4.47Å; T102-V104 HydrophobicContact CG2-CG2 4.48Å
103P88.1Confident74Confident61 Ų6166.7 Ų66.740%0.39636%0.358SS..EExtended strand (participates in β ladder)trans-74.1128.5174.530.2-33.3000110.3V42 V44 V101 L175V42-P103 HydrophobicContact CG2-CB 4.03Å; V42-P103 CarbonylContact O-C 3.41Å; V42-P103 WeakPolarHBondContact O-CA 3.44Å; V44-P103 HydrophobicContact CG2-CB 4.22Å; V101-P103 WeakPolarHBondContact O-CD 3.18Å; P103-L175 HydrophobicContact CB-CD1 4.18Å; P103-L175 HydrophobicContact CB-CD2 3.78Å; P103-L175 HydrophobicContact CG-CD2 3.82Å
104V90.5Very high75.6Confident25 Ų2567 Ų6715%0.15236%0.36CS..EExtended strand (participates in β ladder)trans-117.6118.1176.2-179.80000107.9V42 L43 V44 T86 A89 T102V42-V104 PolarHBondContact O-N 2.87Å; L43-V104 CarbonylContact C-O 3.51Å; L43-V104 WeakPolarHBondContact CA-O 3.16Å; V44-V104 PolarHBondContact N-O 2.81Å; T86-V104 HydrophobicContact CG2-CG1 4.25Å; A89-V104 HydrophobicContact CB-CB 3.93Å; A89-V104 HydrophobicContact CB-CG2 3.9Å; T102-V104 HydrophobicContact CG2-CG2 4.48Å
105V94.3Very high77.6Confident47 Ų4768.8 Ų68.829%0.28537%0.369SS..EExtended strand (participates in β ladder)trans-84.9123.6177.8-175.30000109.5L23 V44 L46 V179L23-V105 HydrophobicContact CD1-CB 4.23Å; L23-V105 HydrophobicContact CD1-CG1 3.62Å; L23-V105 HydrophobicContact CD2-CB 4.45Å; L23-V105 HydrophobicContact CD2-CG1 4.32Å; L23-V105 HydrophobicContact CD2-CG2 4.11Å; V44-V105 HydrophobicContact CB-CG2 4.19Å; V44-V105 WeakPolarHBondContact O-CA 3.44Å; L46-V105 HydrophobicContact CD1-CG1 3.52Å; L46-V105 HydrophobicContact CG-CG1 4.26Å; V105-V179 HydrophobicContact CG2-CG2 3.99Å
106G93.4Very high79.9Confident20 Ų2067.4 Ų67.421%0.20637%0.368CS..EExtended strand (participates in β ladder)trans-121.9149.8179.500000112V44 L46V44-G106 PolarHBondContact O-N 3.19Å; L46-G106 PolarHBondContact N-O 2.97Å
107F94.6Very high82.1Confident59 Ų5969.8 Ų69.826%0.25938%0.381SS..EExtended strand (participates in β ladder)trans-103.9119.5174.5-67.1-91.4000109.4I16 A19 K20 L23 L46I16-F107 HydrophobicContact CB-CD1 4.31Å; I16-F107 HydrophobicContact CB-CE1 4.41Å; I16-F107 HydrophobicContact CG1-CD1 4.04Å; I16-F107 HydrophobicContact CG1-CE1 4.43Å; I16-F107 HydrophobicContact CG2-CD1 3.72Å; I16-F107 HydrophobicContact CG2-CE1 3.97Å; I16-F107 HydrophobicContact CG2-CG 4.04Å; A19-F107 HydrophobicContact CB-CE1 3.86Å; A19-F107 HydrophobicContact CB-CZ 3.84Å; K20-F107 HydrophobicContact CD-CE2 4.32Å; K20-F107 HydrophobicContact CG-CD2 4.04Å; K20-F107 HydrophobicContact CG-CE2 3.35Å; K20-F107 HydrophobicContact CG-CZ 3.65Å; L23-F107 HydrophobicContact CD1-CE2 4Å; L23-F107 HydrophobicContact CD1-CZ 3.75Å; L46-F107 HydrophobicContact CB-CD1 4.04Å; L46-F107 HydrophobicContact CB-CE1 4.24Å; L46-F107 HydrophobicContact CD1-CD1 4.48Å; L46-F107 HydrophobicContact CD1-CE1 3.92Å; L46-F107 HydrophobicContact CD1-CZ 4.1Å; L46-F107 CarbonylContact O-C 3.55Å; L46-F107 WeakPolarHBondContact O-CA 3.35Å
108L92.9Very high84.4Confident26 Ų2669 Ų6914%0.13639%0.387CS..PPolyproline II helixtrans-74.3141175.9-62.1177.9000110P45 L46 L47 M56 F112 F126P45-L108 HydrophobicContact CB-CD1 3.87Å; P45-L108 HydrophobicContact CB-CD2 4.1Å; P45-L108 HydrophobicContact CB-CG 3.93Å; L46-L108 PolarHBondContact O-N 3.16Å; L47-L108 HydrophobicContact CB-CB 4.48Å; L47-L108 HydrophobicContact CB-CD1 4.35Å; L47-L108 HydrophobicContact CD1-CB 4.04Å; M56-L108 HydrophobicContact CB-CD1 4.2Å; M56-L108 HydrophobicContact SD-CD1 3.87Å; L108-F112 HydrophobicContact CB-CB 4.3Å; L108-F112 HydrophobicContact CB-CG 4.44Å; L108-F112 HydrophobicContact CD1-CD1 3.85Å; L108-F112 HydrophobicContact CD1-CE1 4.05Å; L108-F112 HydrophobicContact CD1-CG 4.46Å; L108-F112 HydrophobicContact CD2-CD1 4.36Å; L108-F112 HydrophobicContact CD2-CD2 4.36Å; L108-F112 HydrophobicContact CD2-CE1 4.47Å; L108-F112 HydrophobicContact CD2-CE2 4.48Å; L108-F112 HydrophobicContact CD2-CG 4.29Å; L108-F112 HydrophobicContact CG-CD1 4.49Å; L108-F126 HydrophobicContact CD1-CE1 4.14Å
109D89.9Confident86.7Confident88 Ų8869.7 Ų69.747%0.47139%0.39SS..PPolyproline II helixtrans-63.6146.3169.3-175.6-106.3000110.1N111 F112D109-N111 PolarHBondContact O-N 3.39Å; D109-N111 VanDerWaalsContact O-N 3.15Å; D109-N111 VanDerWaalsContact OD1-CB 3.27Å; D109-N111 WeakPolarHBondContact OD1-CB 3.32Å; D109-N111 PolarHBondContact OD1-N 2.96Å; D109-N111 PolarHBondContact OD1-ND2 3.29Å; D109-F112 WeakPolarHBondContact O-CB 3.42Å; D109-F112 PolarHBondContact O-N 2.95Å
110H87.8Confident88Confident80 Ų8070.3 Ų70.337%0.3739%0.386SS..THydrogen-bonded Turntrans-60.9-22.1178.868.2-73.3000114.5R12R12-H110 VanDerWaalsContact NH1-CB 3.31Å; R12-H110 PolarHBondContact NH1-CD2 3.02Å; R12-H110 PolarHBondContact NH1-CE1 2.8Å; R12-H110 PolarHBondContact NH1-ND1 3.44Å; R12-H110 VanDerWaalsContact NH1-ND1 3.2Å; R12-H110 PolarHBondContact NH1-NE2 2.82Å
111N89Confident89Confident108 Ų10869.5 Ų69.558%0.57838%0.383SS*.THydrogen-bonded Turntrans-94.45175.1-55.7-55000112.9D109 Q113D109-N111 PolarHBondContact O-N 3.39Å; D109-N111 VanDerWaalsContact O-N 3.15Å; D109-N111 VanDerWaalsContact OD1-CB 3.27Å; D109-N111 WeakPolarHBondContact OD1-CB 3.32Å; D109-N111 PolarHBondContact OD1-N 2.96Å; D109-N111 PolarHBondContact OD1-ND2 3.29Å; N111-Q113 PolarHBondContact O-N 3.48Å
112F90.4Very high89.9Confident85 Ų8572 Ų7237%0.37339%0.388SS..  trans-57.7131.1177.1174.6-99000110.7M56 L108 D109 A114M56-F112 HydrophobicContact SD-CE1 3.6Å; M56-F112 HydrophobicContact SD-CZ 4.16Å; L108-F112 HydrophobicContact CB-CB 4.3Å; L108-F112 HydrophobicContact CB-CG 4.44Å; L108-F112 HydrophobicContact CD1-CD1 3.85Å; L108-F112 HydrophobicContact CD1-CE1 4.05Å; L108-F112 HydrophobicContact CD1-CG 4.46Å; L108-F112 HydrophobicContact CD2-CD1 4.36Å; L108-F112 HydrophobicContact CD2-CD2 4.36Å; L108-F112 HydrophobicContact CD2-CE1 4.47Å; L108-F112 HydrophobicContact CD2-CE2 4.48Å; L108-F112 HydrophobicContact CD2-CG 4.29Å; L108-F112 HydrophobicContact CG-CD1 4.49Å; D109-F112 WeakPolarHBondContact O-CB 3.42Å; D109-F112 PolarHBondContact O-N 2.95Å; F112-A114 HydrophobicContact CE1-CB 3.97Å; F112-A114 HydrophobicContact CZ-CB 4.21Å
113Q89.9Confident90.3Very high159 Ų15973.1 Ų73.174%0.74339%0.391SS*.  trans-124.7121171.5-66.2-172.2-200108.2N111 Q115N111-Q113 PolarHBondContact O-N 3.48Å; Q113-Q115 PolarHBondContact O-N 3.42Å
114A88.7Confident90.6Very high39 Ų3971.9 Ų71.932%0.32238%0.382SS..  trans-65.6134.1177.600000110.4F112 P116 V124F112-A114 HydrophobicContact CE1-CB 3.97Å; F112-A114 HydrophobicContact CZ-CB 4.21Å; A114-P116 WeakPolarHBondContact O-CD 3.21Å; A114-V124 HydrophobicContact CB-CB 4.04Å; A114-V124 HydrophobicContact CB-CG1 3.83Å; A114-V124 HydrophobicContact CB-CG2 4.05Å
115Q89.3Confident90.9Very high180 Ų18070.9 Ų70.984%0.84138%0.376SS*.  trans-122.776.3174.6-65.5-176.92.500108.3Q113Q113-Q115 PolarHBondContact O-N 3.42Å
116P86.9Confident91Very high63 Ų6371 Ų7141%0.40937%0.373SS..  trans-66.9138.5-173.726.3-33.1000111.7A114 A118 V121 V124A114-P116 WeakPolarHBondContact O-CD 3.21Å; P116-A118 PolarHBondContact O-N 3.5Å; P116-V121 HydrophobicContact CB-CB 3.87Å; P116-V121 HydrophobicContact CB-CG1 3.73Å; P116-V124 HydrophobicContact CB-CG2 4.05Å; P116-V124 HydrophobicContact CG-CG2 4.33Å
117N88.8Confident91.3Very high79 Ų7970 Ų7042%0.42236%0.363SS..  trans-76.1110.5166.6177.81.2000109.2D119 E120 V121N117-D119 PolarHBondContact O-N 2.85Å; N117-D119 PolarHBondContact OD1-N 3.33Å; N117-D119 VanDerWaalsContact OD1-N 3.1Å; N117-E120 PolarHBondContact O-N 3.03Å; N117-V121 PolarHBondContact O-N 3.44Å
118A90Very high91.4Very high70 Ų7068.1 Ų68.158%0.57936%0.356SS*.THydrogen-bonded Turntrans-64.6-9.2-176.200000115K63 P116K63-A118 PolarHBondContact NZ-O 2.85Å; P116-A118 PolarHBondContact O-N 3.5Å
119D88.5Confident91.7Very high96 Ų9667 Ų6751%0.51335%0.35SS..THydrogen-bonded Turntrans-78.5-25.6170.6-70.6-33.1000112.4S61 K63 N117S61-D119 WeakPolarHBondContact CB-O 3.27Å; S61-D119 PolarHBondContact OG-O 3.22Å; K63-D119 IonicContact NZ-OD1 3.55Å; K63-D119 PolarHBondContact NZ-OD1 3.11Å; N117-D119 PolarHBondContact O-N 2.85Å; N117-D119 PolarHBondContact OD1-N 3.33Å; N117-D119 VanDerWaalsContact OD1-N 3.1Å
120E86Confident92.1Very high54 Ų5465.4 Ų65.425%0.25234%0.342SS..THydrogen-bonded Turntrans-118.6-35.9-172.9-59.4-170159.800113.3S61 L64 Q94 E95 N117S61-E120 VanDerWaalsContact CB-O 3.27Å; S61-E120 WeakPolarHBondContact CB-O 3.26Å; S61-E120 PolarHBondContact N-O 3.27Å; L64-E120 VanDerWaalsContact CD1-O 3.29Å; L64-E120 WeakPolarHBondContact CD1-O 3.4Å; Q94-E120 VanDerWaalsContact O-OE2 3.11Å; E95-E120 WeakPolarHBondContact CA-OE2 3.39Å; N117-E120 PolarHBondContact O-N 3.03Å
121V91.6Very high92.6Very high18 Ų1862.5 Ų62.511%0.10933%0.328CS..EExtended strand (participates in β ladder)trans-121.7117.7-176.9-179.30000109.3T58 P116 N117 E123 V124T58-V121 HydrophobicContact CG2-CG1 3.9Å; T58-V121 HydrophobicContact CG2-CG2 4.1Å; P116-V121 HydrophobicContact CB-CB 3.87Å; P116-V121 HydrophobicContact CB-CG1 3.73Å; N117-V121 PolarHBondContact O-N 3.44Å; V121-E123 VanDerWaalsContact CG1-O 3.31Å; V121-E123 WeakPolarHBondContact CG1-O 3.32Å; V121-V124 HydrophobicContact CG1-CG2 3.91Å
122K93Very high93Very high117 Ų11757.4 Ų57.451%0.50930%0.3SS..EExtended strand (participates in β ladder)trans-73.1-43.4175.1-179.9173.9-177.7164.10111.5V59 D62V59-K122 HydrophobicContact CB-CB 4.27Å; V59-K122 HydrophobicContact CG1-CB 4.16Å; V59-K122 HydrophobicContact CG1-CD 4.09Å; V59-K122 WeakPolarHBondContact O-CB 3.38Å; V59-K122 PolarHBondContact O-N 3.28Å; D62-K122 IonicContact OD1-NZ 2.71Å; D62-K122 IonicContact OD2-NZ 2.86Å; D62-K122 PolarHBondContact OD2-NZ 3.02Å
123E93.3Very high93.3Very high62 Ų6253.3 Ų53.329%0.2928%0.283SS..EExtended strand (participates in β ladder)trans-156.2153.8-172.6-172.8161.3-163.500111.3T58 V59 V121 Y166T58-E123 CarbonylContact C-O 3.58Å; T58-E123 WeakPolarHBondContact CA-O 3.49Å; V59-E123 HydrophobicContact CB-CB 4.2Å; V59-E123 HydrophobicContact CG2-CB 4.18Å; V59-E123 PolarHBondContact N-O 3.34Å; V121-E123 VanDerWaalsContact CG1-O 3.31Å; V121-E123 WeakPolarHBondContact CG1-O 3.32Å; E123-Y166 PolarHBondContact OE1-OH 2.82Å; E123-Y166 PolarHBondContact OE2-OH 3.3Å
124V94.8Very high93.7Very high34 Ų3450.4 Ų50.421%0.20627%0.269CS..EExtended strand (participates in β ladder)trans-123.8131.5172.9-179.70000108.1M56 F57 T58 A114 P116 V121M56-V124 HydrophobicContact CE-CG1 4.39Å; M56-V124 HydrophobicContact CG-CG1 3.59Å; M56-V124 HydrophobicContact SD-CG1 3.72Å; F57-V124 WeakPolarHBondContact O-CA 3.41Å; T58-V124 HydrophobicContact CG2-CG2 4.35Å; A114-V124 HydrophobicContact CB-CB 4.04Å; A114-V124 HydrophobicContact CB-CG1 3.83Å; A114-V124 HydrophobicContact CB-CG2 4.05Å; P116-V124 HydrophobicContact CB-CG2 4.05Å; P116-V124 HydrophobicContact CG-CG2 4.33Å; V121-V124 HydrophobicContact CG1-CG2 3.91Å
125F96.5Very high94.1Very high5 Ų549.8 Ų49.82%0.02226%0.261CS..EExtended strand (participates in β ladder)trans-141.7165.1-179.469.9-79000111.5F57 V59 V71 V127 Y157 Y166 I168F57-F125 HydrophobicContact CB-CD1 4.09Å; F57-F125 HydrophobicContact CB-CE1 3.52Å; F57-F125 HydrophobicContact CB-CE2 4.11Å; F57-F125 HydrophobicContact CB-CZ 3.55Å; F57-F125 HydrophobicContact CD2-CE2 4.14Å; F57-F125 HydrophobicContact CD2-CZ 4.3Å; F57-F125 HydrophobicContact CG-CE2 4.39Å; F57-F125 HydrophobicContact CG-CZ 4.08Å; F57-F125 PolarHBondContact N-O 3.01Å; F57-F125 PolarHBondContact O-N 2.88Å; F57-F125 VanDerWaalsContact O-N 3.09Å; V59-F125 HydrophobicContact CG2-CD1 4.11Å; V59-F125 HydrophobicContact CG2-CE1 3.83Å; V71-F125 HydrophobicContact CB-CZ 4.48Å; V71-F125 HydrophobicContact CG1-CE1 3.98Å; V71-F125 HydrophobicContact CG1-CZ 3.62Å; V71-F125 HydrophobicContact CG2-CE1 4.08Å; V71-F125 HydrophobicContact CG2-CZ 3.96Å; F125-V127 HydrophobicContact CD2-CG2 3.83Å; F125-V127 HydrophobicContact CE2-CG2 3.53Å; F125-Y157 HydrophobicContact CD2-CD1 4.47Å; F125-Y166 HydrophobicContact CB-CE1 4.44Å; F125-Y166 HydrophobicContact CB-CE2 4.07Å; F125-Y166 AromaticContact CD1-CD1 3.79Å; F125-Y166 HydrophobicContact CD1-CD1 3.79Å; F125-Y166 AromaticContact CD1-CE1 3.61Å; F125-Y166 HydrophobicContact CD1-CE1 3.61Å; F125-Y166 HydrophobicContact CD1-CE2 4.4Å; F125-Y166 HydrophobicContact CD1-CG 4.25Å; F125-Y166 AromaticContact CD1-CZ 3.92Å; F125-Y166 HydrophobicContact CD2-CD1 4.31Å; F125-Y166 AromaticContact CD2-CD2 3.72Å; F125-Y166 HydrophobicContact CD2-CD2 3.72Å; F125-Y166 HydrophobicContact CD2-CE1 4.44Å; F125-Y166 AromaticContact CD2-CE2 3.87Å; F125-Y166 HydrophobicContact CD2-CE2 3.87Å; F125-Y166 AromaticContact CD2-CG 3.93Å; F125-Y166 HydrophobicContact CD2-CG 3.93Å; F125-Y166 AromaticContact CE1-CD1 3.56Å; F125-Y166 HydrophobicContact CE1-CD1 3.56Å; F125-Y166 AromaticContact CE1-CE1 3.87Å; F125-Y166 HydrophobicContact CE1-CE1 3.87Å; F125-Y166 AromaticContact CE1-CG 3.97Å; F125-Y166 HydrophobicContact CE1-CG 3.97Å; F125-Y166 HydrophobicContact CE2-CD1 4.09Å; F125-Y166 AromaticContact CE2-CD2 3.81Å; F125-Y166 HydrophobicContact CE2-CD2 3.81Å; F125-Y166 HydrophobicContact CE2-CE2 4.39Å; F125-Y166 AromaticContact CE2-CG 3.61Å; F125-Y166 HydrophobicContact CE2-CG 3.61Å; F125-Y166 HydrophobicContact CG-CD1 4.16Å; F125-Y166 HydrophobicContact CG-CD2 4.11Å; F125-Y166 AromaticContact CG-CE1 3.92Å; F125-Y166 HydrophobicContact CG-CE1 3.92Å; F125-Y166 AromaticContact CG-CE2 3.87Å; F125-Y166 HydrophobicContact CG-CE2 3.87Å; F125-Y166 HydrophobicContact CG-CG 4.23Å; F125-Y166 AromaticContact CG-CZ 3.75Å; F125-Y166 AromaticContact CZ-CD1 3.7Å; F125-Y166 HydrophobicContact CZ-CD1 3.7Å; F125-Y166 HydrophobicContact CZ-CD2 4.27Å; F125-Y166 HydrophobicContact CZ-CE1 4.37Å; F125-Y166 AromaticContact CZ-CG 3.63Å; F125-Y166 HydrophobicContact CZ-CG 3.63Å; F125-I168 HydrophobicContact CE2-CD1 4.48Å; F125-I168 HydrophobicContact CZ-CG1 4.41Å
126F96.8Very high94.5Very high49 Ų4949.8 Ų49.822%0.21526%0.262CS..EExtended strand (participates in β ladder)trans-124135.3-176.1-64.5-91.9000110.8L47 Y54 L55 M56 L108L47-F126 HydrophobicContact CB-CD1 4.26Å; L47-F126 HydrophobicContact CB-CE1 4.07Å; L47-F126 HydrophobicContact CD2-CD1 3.96Å; L47-F126 HydrophobicContact CD2-CE1 3.66Å; L47-F126 HydrophobicContact CD2-CZ 4.12Å; L47-F126 HydrophobicContact CG-CE1 4.49Å; Y54-F126 HydrophobicContact CD1-CB 4.16Å; L55-F126 WeakPolarHBondContact O-CA 3.47Å; M56-F126 HydrophobicContact CB-CD1 3.82Å; M56-F126 HydrophobicContact CB-CE1 3.54Å; M56-F126 HydrophobicContact CB-CZ 4.28Å; M56-F126 HydrophobicContact CG-CD1 4.11Å; M56-F126 HydrophobicContact CG-CE1 3.59Å; M56-F126 HydrophobicContact CG-CE2 4.49Å; M56-F126 HydrophobicContact CG-CZ 3.8Å; M56-F126 HydrophobicContact SD-CE1 4.07Å; M56-F126 HydrophobicContact SD-CZ 3.95Å; L108-F126 HydrophobicContact CD1-CE1 4.14Å
127V98.2Very high95Very high0 Ų050 Ų500%026%0.261CS..EExtended strand (participates in β ladder)trans-118.9131.7177.6-1730000109.1Y54 L55 F57 F125 L129 Y131 F132 Y157 I168Y54-V127 CarbonylContact C-O 3.55Å; Y54-V127 VanDerWaalsContact CA-O 3.23Å; Y54-V127 WeakPolarHBondContact CA-O 3.44Å; L55-V127 PolarHBondContact N-O 3.48Å; L55-V127 PolarHBondContact O-N 3.42Å; F57-V127 HydrophobicContact CD2-CB 4.38Å; F57-V127 HydrophobicContact CD2-CG2 3.8Å; F57-V127 HydrophobicContact CE2-CB 3.95Å; F57-V127 HydrophobicContact CE2-CG2 3.78Å; F125-V127 HydrophobicContact CD2-CG2 3.83Å; F125-V127 HydrophobicContact CE2-CG2 3.53Å; V127-L129 PolarHBondContact O-N 3.32Å; V127-Y131 HydrophobicContact CG1-CD1 3.83Å; V127-Y131 HydrophobicContact CG1-CG 3.95Å; V127-F132 HydrophobicContact CB-CE2 3.92Å; V127-F132 HydrophobicContact CB-CZ 4Å; V127-F132 HydrophobicContact CG1-CE2 3.72Å; V127-F132 HydrophobicContact CG1-CZ 3.8Å; V127-F132 HydrophobicContact CG2-CZ 4.42Å; V127-Y157 HydrophobicContact CG1-CD1 4.36Å; V127-Y157 HydrophobicContact CG1-CD2 3.86Å; V127-Y157 HydrophobicContact CG1-CE2 4.1Å; V127-Y157 HydrophobicContact CG1-CG 4Å; V127-Y157 HydrophobicContact CG2-CD1 3.72Å; V127-Y157 HydrophobicContact CG2-CE1 4.04Å; V127-Y157 HydrophobicContact CG2-CG 4.04Å; V127-I168 HydrophobicContact CG2-CD1 4.13Å
128P98Very high95.4Very high19 Ų1948.7 Ų48.712%0.12325%0.251CS..EExtended strand (participates in β ladder)trans-53.6132.9172.8-22.430.8000111.2Y54 D130 Y131Y54-P128 HydrophobicContact CD1-CB 4.38Å; Y54-P128 HydrophobicContact CD1-CG 4.1Å; Y54-P128 HydrophobicContact CE1-CB 4.15Å; Y54-P128 HydrophobicContact CE1-CG 3.63Å; P128-D130 WeakPolarHBondContact CB-OD1 3.5Å; P128-D130 PolarHBondContact O-N 3.45Å; P128-Y131 WeakPolarHBondContact O-CB 3.3Å; P128-Y131 PolarHBondContact O-N 3.17Å
129L98.4Very high95.7Very high2 Ų249.2 Ų49.21%0.0124%0.238CC..G310 helixtrans-60.8-34.3-176.9-176.365.2000112.2L46 L53 L55 V127 Y131 F132 V179 A180 I183 L184L46-L129 HydrophobicContact CD2-CD1 4.34Å; L46-L129 HydrophobicContact CD2-CD2 4.28Å; L53-L129 HydrophobicContact CB-CB 4.04Å; L53-L129 HydrophobicContact CB-CD2 3.96Å; L53-L129 HydrophobicContact CD1-CD2 4.03Å; L53-L129 WeakPolarHBondContact O-CB 3.3Å; L53-L129 PolarHBondContact O-N 3.39Å; L55-L129 HydrophobicContact CD1-CD1 3.67Å; L55-L129 HydrophobicContact CG-CD1 3.87Å; V127-L129 PolarHBondContact O-N 3.32Å; L129-Y131 PolarHBondContact O-N 3.11Å; L129-F132 PolarHBondContact O-N 3.21Å; L129-V179 HydrophobicContact CD1-CG1 4.23Å; L129-A180 HydrophobicContact CD1-CB 3.77Å; L129-A180 HydrophobicContact CG-CB 4.05Å; L129-I183 HydrophobicContact CD2-CB 3.92Å; L129-I183 HydrophobicContact CD2-CD1 4Å; L129-I183 HydrophobicContact CD2-CG2 3.73Å; L129-L184 HydrophobicContact CD2-CD1 4.46Å; L129-L184 HydrophobicContact CD2-CD2 4.18Å; L129-L184 HydrophobicContact CD2-CG 4.13Å; L129-L184 HydrophobicContact CG-CD1 4.14Å; L129-L184 HydrophobicContact CG-CG 4.34Å
130D97.6Very high96Very high55 Ų5548.4 Ų48.429%0.29423%0.232SC..G310 helixtrans-64.7-22176.555.3-21.1000113.2K52 P128 F132 L133 H134 L184K52-D130 IonicContact NZ-OD2 3.36Å; K52-D130 PolarHBondContact NZ-OD2 3.02Å; P128-D130 WeakPolarHBondContact CB-OD1 3.5Å; P128-D130 PolarHBondContact O-N 3.45Å; D130-F132 PolarHBondContact O-N 3.11Å; D130-L133 PolarHBondContact O-N 2.91Å; D130-L133 VanDerWaalsContact O-N 3.11Å; D130-H134 PolarHBondContact O-N 2.92Å; D130-L184 HydrophobicContact CB-CD1 4.05Å
131Y98.2Very high96.2Very high19 Ų1950.2 Ų50.28%0.07524%0.239CC..G310 helixtrans-59.1-34.7176.2-168-101.1000112.6V127 P128 L129 L133 H134 P135 Q136 V137 F155 E156 Y157V127-Y131 HydrophobicContact CG1-CD1 3.83Å; V127-Y131 HydrophobicContact CG1-CG 3.95Å; P128-Y131 WeakPolarHBondContact O-CB 3.3Å; P128-Y131 PolarHBondContact O-N 3.17Å; L129-Y131 PolarHBondContact O-N 3.11Å; Y131-L133 PolarHBondContact O-N 3.42Å; Y131-H134 CarbonylContact O-C 3.35Å; Y131-H134 PolarHBondContact O-N 3.16Å; Y131-P135 HydrophobicContact CD1-CB 4.43Å; Y131-P135 HydrophobicContact CE1-CB 3.99Å; Y131-P135 HydrophobicContact CE2-CB 4.32Å; Y131-P135 VanDerWaalsContact O-CA 3.26Å; Y131-P135 WeakPolarHBondContact O-CA 3.46Å; Y131-P135 WeakPolarHBondContact O-CB 3.2Å; Y131-P135 WeakPolarHBondContact O-CD 3.37Å; Y131-P135 VanDerWaalsContact O-N 3.08Å; Y131-Q136 HydrophobicContact CE2-CB 4.15Å; Y131-Q136 HydrophobicContact CE2-CG 4.33Å; Y131-Q136 VanDerWaalsContact CE2-N 3.33Å; Y131-Q136 PolarHBondContact OH-N 2.66Å; Y131-V137 PolarHBondContact OH-N 3.09Å; Y131-V137 PolarHBondContact OH-O 2.79Å; Y131-F155 HydrophobicContact CE1-CB 4.23Å; Y131-F155 HydrophobicContact CE1-CD1 4.45Å; Y131-E156 PolarHBondContact OH-O 3.09Å; Y131-Y157 HydrophobicContact CD1-CD2 4.13Å; Y131-Y157 HydrophobicContact CD2-CD2 4.05Å; Y131-Y157 HydrophobicContact CD2-CE2 4.41Å; Y131-Y157 HydrophobicContact CE1-CD2 4.06Å; Y131-Y157 AromaticContact CE2-CD2 4Å; Y131-Y157 HydrophobicContact CE2-CD2 4Å; Y131-Y157 HydrophobicContact CG-CD2 4.15Å
132F98.1Very high96Very high0 Ų055.1 Ų55.10%026%0.26CS..G310 helixtrans-76.1-5.9-178.8-63.3-74.8000113.5L55 F57 V127 L129 D130 F155 I168 A176 V177 A180 F190L55-F132 HydrophobicContact CB-CE2 4.4Å; L55-F132 HydrophobicContact CD1-CD2 3.98Å; L55-F132 HydrophobicContact CD1-CE2 3.76Å; F57-F132 AromaticContact CE2-CE2 3.99Å; F57-F132 HydrophobicContact CE2-CE2 3.99Å; F57-F132 AromaticContact CE2-CZ 3.61Å; F57-F132 HydrophobicContact CE2-CZ 3.61Å; F57-F132 HydrophobicContact CZ-CE1 4.29Å; F57-F132 AromaticContact CZ-CE2 3.96Å; F57-F132 HydrophobicContact CZ-CE2 3.96Å; F57-F132 AromaticContact CZ-CZ 3.42Å; F57-F132 HydrophobicContact CZ-CZ 3.42Å; F57-F132 VanDerWaalsContact CZ-CZ 3.42Å; V127-F132 HydrophobicContact CB-CE2 3.92Å; V127-F132 HydrophobicContact CB-CZ 4Å; V127-F132 HydrophobicContact CG1-CE2 3.72Å; V127-F132 HydrophobicContact CG1-CZ 3.8Å; V127-F132 HydrophobicContact CG2-CZ 4.42Å; L129-F132 PolarHBondContact O-N 3.21Å; D130-F132 PolarHBondContact O-N 3.11Å; F132-F155 HydrophobicContact CD1-CD1 4.47Å; F132-F155 HydrophobicContact CD1-CD2 4.08Å; F132-F155 HydrophobicContact CD1-CE2 4.13Å; F132-F155 HydrophobicContact CD1-CG 4.25Å; F132-F155 HydrophobicContact CD1-CZ 4.37Å; F132-F155 HydrophobicContact CE1-CD2 4.34Å; F132-F155 HydrophobicContact CE1-CG 4.46Å; F132-I168 HydrophobicContact CE1-CD1 4.21Å; F132-I168 HydrophobicContact CE1-CG2 4.2Å; F132-I168 HydrophobicContact CZ-CD1 4.24Å; F132-A176 HydrophobicContact CD1-CB 3.62Å; F132-A176 HydrophobicContact CD2-CB 4.03Å; F132-A176 HydrophobicContact CE1-CB 3.63Å; F132-A176 HydrophobicContact CE2-CB 4.04Å; F132-A176 HydrophobicContact CG-CB 3.83Å; F132-A176 HydrophobicContact CZ-CB 3.85Å; F132-V177 HydrophobicContact CB-CG2 4.35Å; F132-A180 HydrophobicContact CB-CB 4.05Å; F132-F190 WeakPolarHBondContact O-CE1 3.43Å; F132-F190 WeakPolarHBondContact O-CZ 3.46Å
133L97.4Very high95.5Very high0 Ų052.8 Ų52.80%025%0.253CS..THydrogen-bonded Turntrans-108-34.1171-56.7-174.5000111.7D130 Y131 P135 A180 L181 L184 Q186 P188 A189D130-L133 PolarHBondContact O-N 2.91Å; D130-L133 VanDerWaalsContact O-N 3.11Å; Y131-L133 PolarHBondContact O-N 3.42Å; L133-P135 VanDerWaalsContact C-CD 3.49Å; L133-A180 HydrophobicContact CD1-CB 4.35Å; L133-A180 HydrophobicContact CD2-CB 3.89Å; L133-A180 HydrophobicContact CG-CB 3.87Å; L133-L181 HydrophobicContact CD2-CD2 3.64Å; L133-L181 HydrophobicContact CD2-CG 3.95Å; L133-L184 HydrophobicContact CD1-CB 3.86Å; L133-L184 HydrophobicContact CD1-CD1 3.76Å; L133-L184 HydrophobicContact CD1-CG 4.37Å; L133-L184 HydrophobicContact CG-CD1 4.38Å; L133-Q186 HydrophobicContact CD1-CB 3.75Å; L133-P188 HydrophobicContact CD2-CB 4.1Å; L133-P188 WeakPolarHBondContact O-CA 3.49Å; L133-A189 PolarHBondContact O-N 2.85Å
134H97.8Very high95Very high97 Ų9754.4 Ų54.445%0.44927%0.267SS..SBendtrans-129.967.5-177.8-55.792.5000111.2D130 Y131D130-H134 PolarHBondContact O-N 2.92Å; Y131-H134 CarbonylContact O-C 3.35Å; Y131-H134 PolarHBondContact O-N 3.16Å
135P97.6Very high93.9Very high26 Ų2658.2 Ų58.217%0.16928%0.283CS..  trans-72.5150.7-176.130.5-37.1000112Y131 L133 Y138 F155 F190Y131-P135 HydrophobicContact CD1-CB 4.43Å; Y131-P135 HydrophobicContact CE1-CB 3.99Å; Y131-P135 HydrophobicContact CE2-CB 4.32Å; Y131-P135 VanDerWaalsContact O-CA 3.26Å; Y131-P135 WeakPolarHBondContact O-CA 3.46Å; Y131-P135 WeakPolarHBondContact O-CB 3.2Å; Y131-P135 WeakPolarHBondContact O-CD 3.37Å; Y131-P135 VanDerWaalsContact O-N 3.08Å; L133-P135 VanDerWaalsContact C-CD 3.49Å; P135-Y138 HydrophobicContact CG-CD2 4.43Å; P135-Y138 HydrophobicContact CG-CG 3.94Å; P135-F155 HydrophobicContact CB-CD1 3.77Å; P135-F155 HydrophobicContact CB-CE1 4.09Å; P135-F155 HydrophobicContact CG-CD1 4.07Å; P135-F155 HydrophobicContact CG-CE1 3.92Å; P135-F190 HydrophobicContact CG-CD1 4.2Å; P135-F190 HydrophobicContact CG-CE1 4.16Å
136Q96.6Very high92.7Very high181 Ų18162.3 Ų62.385%0.84631%0.312SS*.SBendtrans-77.1-41.1169.8-72-171.9-11.800111.5Y131Y131-Q136 HydrophobicContact CE2-CB 4.15Å; Y131-Q136 HydrophobicContact CE2-CG 4.33Å; Y131-Q136 VanDerWaalsContact CE2-N 3.33Å; Y131-Q136 PolarHBondContact OH-N 2.66Å
137V97Very high91.9Very high67 Ų6763.4 Ų63.441%0.40634%0.337SS..EExtended strand (participates in β ladder)trans-128.4116177.9-174.10000109.1Y131 E156Y131-V137 PolarHBondContact OH-N 3.09Å; Y131-V137 PolarHBondContact OH-O 2.79Å; V137-E156 HydrophobicContact CB-CB 3.91Å; V137-E156 HydrophobicContact CG1-CB 3.74Å; V137-E156 HydrophobicContact CG1-CG 4.21Å; V137-E156 PolarHBondContact O-N 3Å; V137-E156 VanDerWaalsContact O-N 3.1Å
138Y97.6Very high90.8Very high52 Ų5268.9 Ų68.920%0.20436%0.358CS..EExtended strand (participates in β ladder)trans-148.6142.2-177.7163.3-94.4000110.9P135 Q140 H153 C154 F155 F190P135-Y138 HydrophobicContact CG-CD2 4.43Å; P135-Y138 HydrophobicContact CG-CG 3.94Å; Y138-Q140 PolarHBondContact OH-OE1 3Å; Y138-H153 HydrophobicContact CE2-CB 3.95Å; Y138-H153 AromaticContact CE2-ND1 3.66Å; Y138-H153 AromaticContact CZ-ND1 3.73Å; Y138-H153 PolarHBondContact OH-ND1 2.8Å; Y138-C154 WeakPolarHBondContact CA-O 3.27Å; Y138-C154 WeakPolarHBondContact CD2-O 3.34Å; Y138-F155 AromaticContact CD2-CD1 3.74Å; Y138-F155 HydrophobicContact CD2-CD1 3.74Å; Y138-F155 AromaticContact CD2-CE1 3.48Å; Y138-F155 HydrophobicContact CD2-CE1 3.48Å; Y138-F155 VanDerWaalsContact CD2-CE1 3.48Å; Y138-F155 HydrophobicContact CD2-CE2 4.47Å; Y138-F155 HydrophobicContact CD2-CG 4.34Å; Y138-F155 AromaticContact CD2-CZ 3.88Å; Y138-F155 HydrophobicContact CD2-CZ 3.88Å; Y138-F155 HydrophobicContact CE2-CE1 4.02Å; Y138-F155 AromaticContact CE2-CZ 3.96Å; Y138-F155 HydrophobicContact CE2-CZ 3.96Å; Y138-F155 HydrophobicContact CG-CD1 4.49Å; Y138-F155 HydrophobicContact CG-CE1 4.34Å; Y138-F190 HydrophobicContact CD1-CB 3.99Å; Y138-F190 HydrophobicContact CD1-CD1 4.27Å; Y138-F190 HydrophobicContact CD1-CG 4.2Å; Y138-F190 HydrophobicContact CD2-CD1 4.43Å; Y138-F190 HydrophobicContact CE1-CB 3.3Å; Y138-F190 HydrophobicContact CE1-CD1 4.15Å; Y138-F190 HydrophobicContact CE1-CD2 4.18Å; Y138-F190 AromaticContact CE1-CG 3.63Å; Y138-F190 HydrophobicContact CE1-CG 3.63Å; Y138-F190 HydrophobicContact CE2-CD1 4.28Å; Y138-F190 HydrophobicContact CE2-CD2 4.02Å; Y138-F190 HydrophobicContact CE2-CE2 4.26Å; Y138-F190 HydrophobicContact CE2-CG 4.03Å; Y138-F190 HydrophobicContact CG-CD1 4.41Å; Y138-F190 AromaticContact CZ-CD2 3.59Å; Y138-F190 AromaticContact CZ-CG 3.51Å; Y138-F190 WeakPolarHBondContact OH-CD2 2.9Å
139Y96.6Very high90.1Very high80 Ų8072.8 Ų72.831%0.31438%0.378SS..EExtended strand (participates in β ladder)trans-147165.5167.157-84.7000110C154 E156Y139-C154 HydrophobicContact CD1-CB 4.2Å; Y139-C154 HydrophobicContact CD2-CB 3.67Å; Y139-C154 HydrophobicContact CE1-CB 3.88Å; Y139-C154 HydrophobicContact CE2-CB 3.31Å; Y139-C154 HydrophobicContact CG-CB 4.1Å; Y139-C154 VanDerWaalsContact CZ-CB 3.43Å; Y139-C154 PolarHBondContact N-O 3.04Å; Y139-C154 WeakPolarHBondContact O-CB 2.79Å; Y139-C154 PolarHBondContact O-N 2.98Å; Y139-E156 HydrophobicContact CE1-CG 4.29Å; Y139-E156 WeakPolarHBondContact CE1-OE1 3.42Å
140Q93.9Very high89.2Confident80 Ų8073.7 Ų73.737%0.37438%0.381SS..EExtended strand (participates in β ladder)trans-126.2145.4-179.463.6-176.536.500111.4Y138 I151 M152Y138-Q140 PolarHBondContact OH-OE1 3Å; Q140-I151 HydrophobicContact CB-CG2 3.85Å; Q140-M152 WeakPolarHBondContact CA-O 3.44Å
141K90.8Very high88.7Confident92 Ų9271.2 Ų71.240%0.437%0.368SS..EExtended strand (participates in β ladder)trans-113.5130.4169.7-54.4-172.7-164.2165.40108.7I143 M152K141-I143 HydrophobicContact CB-CG1 4.49Å; K141-M152 HydrophobicContact CB-CB 4.45Å; K141-M152 HydrophobicContact CB-CE 4.17Å; K141-M152 HydrophobicContact CD-CE 3.64Å; K141-M152 HydrophobicContact CG-CE 4.15Å; K141-M152 PolarHBondContact N-O 2.69Å; K141-M152 PolarHBondContact O-N 3.06Å
142Q88.6Confident88.1Confident121 Ų12171.8 Ų71.857%0.56537%0.372SS*.EExtended strand (participates in β ladder)trans-77.5123.2168-73.4-91.912.500107.6
143I82.1Confident87.9Confident68 Ų6871.8 Ų71.835%0.34937%0.372SS..EExtended strand (participates in β ladder)trans-122.4115.7177.4-56.3-175000108.1K141 F150 M152K141-I143 HydrophobicContact CB-CG1 4.49Å; I143-F150 PolarHBondContact N-O 2.66Å; I143-F150 PolarHBondContact O-N 3.42Å; I143-M152 HydrophobicContact CD1-CB 3.6Å; I143-M152 HydrophobicContact CD1-CE 4Å; I143-M152 HydrophobicContact CD1-CG 4.17Å; I143-M152 HydrophobicContact CD1-SD 3.57Å; I143-M152 VanDerWaalsContact CD1-SD 3.57Å; I143-M152 HydrophobicContact CG1-CB 4.13Å
144T82.6Confident87.8Confident96 Ų9671.8 Ų71.859%0.58937%0.372SS*.EExtended strand (participates in β ladder)trans-85.2118.3171.3-48.60000109R148 D149T144-R148 CarbonylContact C-O 3.57Å; T144-R148 WeakPolarHBondContact CA-O 3.5Å; T144-D149 WeakPolarHBondContact CB-OD1 3.2Å; T144-D149 WeakPolarHBondContact CG2-OD1 3.03Å; T144-D149 PolarHBondContact OG1-OD1 2.89Å
145Q71.8Confident87.9Confident114 Ų11467.2 Ų67.253%0.53335%0.351SS..EExtended strand (participates in β ladder)trans-132.6127.7176.5-148.7-176.226.400109.2G147 R148 F150Q145-G147 PolarHBondContact O-N 3.38Å; Q145-R148 PolarHBondContact N-O 3.39Å; Q145-R148 PolarHBondContact O-N 3.22Å; Q145-R148 VanDerWaalsContact O-N 3.08Å; Q145-F150 HydrophobicContact CB-CD2 4.09Å; Q145-F150 HydrophobicContact CB-CE2 4.04Å
146S71.6Confident87.9Confident90 Ų9069.4 Ų69.463%0.62936%0.359SS*.THydrogen-bonded Turntrans5040.5-177.2-54.10000113.9R148S146-R148 VanDerWaalsContact C-N 3.29Å; S146-R148 PolarHBondContact O-N 3.02Å
147G79.5Confident88Confident73 Ų7361.8 Ų61.875%0.75332%0.323SS*.THydrogen-bonded Turntrans75.37.4177.800000115.7Q145Q145-G147 PolarHBondContact O-N 3.38Å
148R75.7Confident88Confident115 Ų11564.9 Ų64.943%0.43433%0.331SS..EExtended strand (participates in β ladder)trans-115.2140.1169.2-76.8-167.6179.7175.8-0.5111.2T144 Q145 S146 F150 W209T144-R148 CarbonylContact C-O 3.57Å; T144-R148 WeakPolarHBondContact CA-O 3.5Å; Q145-R148 PolarHBondContact N-O 3.39Å; Q145-R148 PolarHBondContact O-N 3.22Å; Q145-R148 VanDerWaalsContact O-N 3.08Å; S146-R148 VanDerWaalsContact C-N 3.29Å; S146-R148 PolarHBondContact O-N 3.02Å; R148-F150 HydrophobicContact CB-CE2 3.78Å; R148-F150 HydrophobicContact CB-CZ 3.84Å; R148-F150 WeakPolarHBondContact O-CD2 3.41Å; R148-F150 WeakPolarHBondContact O-CE2 3.4Å; R148-W209 HydrophobicContact CB-CH2 3.98Å; R148-W209 HydrophobicContact CG-CH2 3.76Å; R148-W209 HydrophobicContact CG-CZ2 3.78Å
149D82Confident87.9Confident101 Ų10163.4 Ų63.454%0.5433%0.326SS..EExtended strand (participates in β ladder)trans-82.3132.2171.4-64-23000109.8T144T144-D149 WeakPolarHBondContact CB-OD1 3.2Å; T144-D149 WeakPolarHBondContact CG2-OD1 3.03Å; T144-D149 PolarHBondContact OG1-OD1 2.89Å
150F79.4Confident87.8Confident20 Ų2064.8 Ų64.89%0.08835%0.345CS..EExtended strand (participates in β ladder)trans-122.5142.7174.5-62-81000109.4I143 Q145 R148 W209 R210I143-F150 PolarHBondContact N-O 2.66Å; I143-F150 PolarHBondContact O-N 3.42Å; Q145-F150 HydrophobicContact CB-CD2 4.09Å; Q145-F150 HydrophobicContact CB-CE2 4.04Å; R148-F150 HydrophobicContact CB-CE2 3.78Å; R148-F150 HydrophobicContact CB-CZ 3.84Å; R148-F150 WeakPolarHBondContact O-CD2 3.41Å; R148-F150 WeakPolarHBondContact O-CE2 3.4Å; F150-W209 HydrophobicContact CE2-CZ3 4.47Å; F150-W209 HydrophobicContact CZ-CH2 4.29Å; F150-W209 AromaticContact CZ-CZ3 3.73Å; F150-W209 HydrophobicContact CZ-CZ3 3.73Å; F150-R210 VanDerWaalsContact CD1-NH2 3.26Å; F150-R210 VanDerWaalsContact CE1-NH2 3.32Å
151I86.8Confident87.7Confident4 Ų467.6 Ų67.62%0.02136%0.358CS..EExtended strand (participates in β ladder)trans-83.6122168-62.4173.7000107.8Q140 H153 K174 K191 D193Q140-I151 HydrophobicContact CB-CG2 3.85Å; I151-H153 VanDerWaalsContact CG2-CE1 3.42Å; I151-H153 WeakPolarHBondContact CG2-CE1 3.31Å; I151-K174 WeakPolarHBondContact O-CE 3.41Å; I151-K174 PolarHBondContact O-NZ 3.27Å; I151-K191 HydrophobicContact CD1-CB 4.4Å; I151-K191 HydrophobicContact CD1-CD 4.13Å; I151-K191 HydrophobicContact CD1-CG 4.06Å; I151-D193 WeakPolarHBondContact CB-OD1 3.36Å; I151-D193 VanDerWaalsContact CD1-OD1 3.29Å; I151-D193 WeakPolarHBondContact CD1-OD1 3.46Å; I151-D193 WeakPolarHBondContact CG1-OD1 3.39Å; I151-D193 PolarHBondContact N-OD1 3.49Å; I151-D193 PolarHBondContact N-OD2 2.77Å
152M87.3Confident87.9Confident31 Ų3166.9 Ų66.915%0.15336%0.362CS..EExtended strand (participates in β ladder)trans-96.5116.9163.2-173.5175.676.700108.7Q140 K141 I143Q140-M152 WeakPolarHBondContact CA-O 3.44Å; K141-M152 HydrophobicContact CB-CB 4.45Å; K141-M152 HydrophobicContact CB-CE 4.17Å; K141-M152 HydrophobicContact CD-CE 3.64Å; K141-M152 HydrophobicContact CG-CE 4.15Å; K141-M152 PolarHBondContact N-O 2.69Å; K141-M152 PolarHBondContact O-N 3.06Å; I143-M152 HydrophobicContact CD1-CB 3.6Å; I143-M152 HydrophobicContact CD1-CE 4Å; I143-M152 HydrophobicContact CD1-CG 4.17Å; I143-M152 HydrophobicContact CD1-SD 3.57Å; I143-M152 VanDerWaalsContact CD1-SD 3.57Å; I143-M152 HydrophobicContact CG1-CB 4.13Å
153H93.2Very high88.2Confident0 Ų063 Ų630%035%0.353CS..EExtended strand (participates in β ladder)trans-83.5131.7177.4-58-68.9000110.1Y138 I151 F155 Q169 S173 F190 K191Y138-H153 HydrophobicContact CE2-CB 3.95Å; Y138-H153 AromaticContact CE2-ND1 3.66Å; Y138-H153 AromaticContact CZ-ND1 3.73Å; Y138-H153 PolarHBondContact OH-ND1 2.8Å; I151-H153 VanDerWaalsContact CG2-CE1 3.42Å; I151-H153 WeakPolarHBondContact CG2-CE1 3.31Å; H153-F155 HydrophobicContact CB-CD2 4.29Å; H153-F155 HydrophobicContact CB-CE2 3.55Å; H153-F155 HydrophobicContact CB-CZ 4.1Å; H153-Q169 WeakPolarHBondContact O-CA 3.05Å; H153-S173 WeakPolarHBondContact O-CB 3.12Å; H153-S173 PolarHBondContact O-OG 3.43Å; H153-F190 AromaticContact CE1-CD2 3.97Å; H153-F190 AromaticContact CE1-CE2 3.85Å; H153-F190 AromaticContact ND1-CD2 3.92Å; H153-F190 AromaticContact ND1-CE2 3.78Å; H153-K191 PolarHBondContact CE1-O 3.34Å
154C96.2Very high88.9Confident0 Ų062.4 Ų62.40%035%0.353CS..EExtended strand (participates in β ladder)trans-121.7116.4175.2-64.60000108.8Y138 Y139 L167Y138-C154 WeakPolarHBondContact CA-O 3.27Å; Y138-C154 WeakPolarHBondContact CD2-O 3.34Å; Y139-C154 HydrophobicContact CD1-CB 4.2Å; Y139-C154 HydrophobicContact CD2-CB 3.67Å; Y139-C154 HydrophobicContact CE1-CB 3.88Å; Y139-C154 HydrophobicContact CE2-CB 3.31Å; Y139-C154 HydrophobicContact CG-CB 4.1Å; Y139-C154 VanDerWaalsContact CZ-CB 3.43Å; Y139-C154 PolarHBondContact N-O 3.04Å; Y139-C154 WeakPolarHBondContact O-CB 2.79Å; Y139-C154 PolarHBondContact O-N 2.98Å; C154-L167 HydrophobicContact CB-CD1 4.14Å
155F98.1Very high89.6Confident0 Ų062.6 Ų62.60%035%0.35CS..EExtended strand (participates in β ladder)trans-111.4123.7178.6-61.9-86.3000109.3Y131 F132 P135 Y138 H153 L167 I168 V177 F190Y131-F155 HydrophobicContact CE1-CB 4.23Å; Y131-F155 HydrophobicContact CE1-CD1 4.45Å; F132-F155 HydrophobicContact CD1-CD1 4.47Å; F132-F155 HydrophobicContact CD1-CD2 4.08Å; F132-F155 HydrophobicContact CD1-CE2 4.13Å; F132-F155 HydrophobicContact CD1-CG 4.25Å; F132-F155 HydrophobicContact CD1-CZ 4.37Å; F132-F155 HydrophobicContact CE1-CD2 4.34Å; F132-F155 HydrophobicContact CE1-CG 4.46Å; P135-F155 HydrophobicContact CB-CD1 3.77Å; P135-F155 HydrophobicContact CB-CE1 4.09Å; P135-F155 HydrophobicContact CG-CD1 4.07Å; P135-F155 HydrophobicContact CG-CE1 3.92Å; Y138-F155 AromaticContact CD2-CD1 3.74Å; Y138-F155 HydrophobicContact CD2-CD1 3.74Å; Y138-F155 AromaticContact CD2-CE1 3.48Å; Y138-F155 HydrophobicContact CD2-CE1 3.48Å; Y138-F155 VanDerWaalsContact CD2-CE1 3.48Å; Y138-F155 HydrophobicContact CD2-CE2 4.47Å; Y138-F155 HydrophobicContact CD2-CG 4.34Å; Y138-F155 AromaticContact CD2-CZ 3.88Å; Y138-F155 HydrophobicContact CD2-CZ 3.88Å; Y138-F155 HydrophobicContact CE2-CE1 4.02Å; Y138-F155 AromaticContact CE2-CZ 3.96Å; Y138-F155 HydrophobicContact CE2-CZ 3.96Å; Y138-F155 HydrophobicContact CG-CD1 4.49Å; Y138-F155 HydrophobicContact CG-CE1 4.34Å; H153-F155 HydrophobicContact CB-CD2 4.29Å; H153-F155 HydrophobicContact CB-CE2 3.55Å; H153-F155 HydrophobicContact CB-CZ 4.1Å; F155-L167 WeakPolarHBondContact O-CA 3.22Å; F155-I168 HydrophobicContact CB-CB 4.36Å; F155-I168 HydrophobicContact CB-CD1 4.43Å; F155-I168 PolarHBondContact N-O 3.35Å; F155-I168 PolarHBondContact O-N 2.97Å; F155-V177 HydrophobicContact CE2-CG2 3.72Å; F155-V177 HydrophobicContact CZ-CG2 3.53Å; F155-F190 AromaticContact CE1-CE1 3.79Å; F155-F190 HydrophobicContact CE1-CE1 3.79Å; F155-F190 AromaticContact CE1-CZ 3.89Å; F155-F190 HydrophobicContact CE1-CZ 3.89Å; F155-F190 AromaticContact CZ-CE1 4Å; F155-F190 HydrophobicContact CZ-CE1 4Å; F155-F190 HydrophobicContact CZ-CE2 4.24Å; F155-F190 AromaticContact CZ-CZ 3.58Å; F155-F190 HydrophobicContact CZ-CZ 3.58Å
156E98Very high90.8Very high73 Ų7357.7 Ų57.734%0.34133%0.327SS..EExtended strand (participates in β ladder)trans-97.2119169.4-70.1180-15200108.4Y131 V137 Y139 Y166 L167Y131-E156 PolarHBondContact OH-O 3.09Å; V137-E156 HydrophobicContact CB-CB 3.91Å; V137-E156 HydrophobicContact CG1-CB 3.74Å; V137-E156 HydrophobicContact CG1-CG 4.21Å; V137-E156 PolarHBondContact O-N 3Å; V137-E156 VanDerWaalsContact O-N 3.1Å; Y139-E156 HydrophobicContact CE1-CG 4.29Å; Y139-E156 WeakPolarHBondContact CE1-OE1 3.42Å; E156-Y166 CarbonylContact C-O 3.42Å; E156-Y166 VanDerWaalsContact CA-O 3.29Å; E156-Y166 WeakPolarHBondContact CA-O 3.39Å; E156-L167 HydrophobicContact CG-CD1 3.93Å
157Y98.3Very high92Very high21 Ų2156.3 Ų56.38%0.08231%0.312CS..EExtended strand (participates in β ladder)trans-114.5121.3178.7178-107000110F125 V127 Y131 D159 P160 N165 Y166F125-Y157 HydrophobicContact CD2-CD1 4.47Å; V127-Y157 HydrophobicContact CG1-CD1 4.36Å; V127-Y157 HydrophobicContact CG1-CD2 3.86Å; V127-Y157 HydrophobicContact CG1-CE2 4.1Å; V127-Y157 HydrophobicContact CG1-CG 4Å; V127-Y157 HydrophobicContact CG2-CD1 3.72Å; V127-Y157 HydrophobicContact CG2-CE1 4.04Å; V127-Y157 HydrophobicContact CG2-CG 4.04Å; Y131-Y157 HydrophobicContact CD1-CD2 4.13Å; Y131-Y157 HydrophobicContact CD2-CD2 4.05Å; Y131-Y157 HydrophobicContact CD2-CE2 4.41Å; Y131-Y157 HydrophobicContact CE1-CD2 4.06Å; Y131-Y157 AromaticContact CE2-CD2 4Å; Y131-Y157 HydrophobicContact CE2-CD2 4Å; Y131-Y157 HydrophobicContact CG-CD2 4.15Å; Y157-D159 HydrophobicContact CE1-CB 4.13Å; Y157-P160 WeakPolarHBondContact OH-CD 3.37Å; Y157-N165 CarbonylContact O-C 3.6Å; Y157-N165 WeakPolarHBondContact O-CA 3.37Å; Y157-Y166 HydrophobicContact CD1-CD2 4.23Å; Y157-Y166 PolarHBondContact N-O 2.83Å; Y157-Y166 PolarHBondContact O-N 3.15Å
158K97.9Very high92.9Very high132 Ų13252.9 Ų52.957%0.57428%0.277SS*.EExtended strand (participates in β ladder)trans-93.9114.6170.8-173.4165.7-169.91770109.3P160 G163 V164 N165K158-P160 WeakPolarHBondContact O-CD 3.47Å; K158-G163 VanDerWaalsContact CE-O 3.26Å; K158-G163 WeakPolarHBondContact CE-O 3.32Å; K158-V164 WeakPolarHBondContact CA-O 3.48Å; K158-N165 WeakPolarHBondContact CB-OD1 3.49Å; K158-N165 VanDerWaalsContact CD-OD1 3.29Å; K158-N165 WeakPolarHBondContact CD-OD1 3.17Å; K158-N165 WeakPolarHBondContact CG-OD1 3.47Å
159D96Very high93.7Very high21 Ų2149.7 Ų49.711%0.11227%0.267CS..  trans-65.9121174.8176.4-7.7000109.4Y157 E161 T162 G163 V164 Y166Y157-D159 HydrophobicContact CE1-CB 4.13Å; D159-E161 VanDerWaalsContact C-N 3.28Å; D159-E161 PolarHBondContact O-N 3.03Å; D159-E161 WeakPolarHBondContact OD1-CB 3.45Å; D159-E161 PolarHBondContact OD1-N 3.39Å; D159-T162 VanDerWaalsContact CB-OG1 3.3Å; D159-T162 WeakPolarHBondContact CB-OG1 3.46Å; D159-T162 PolarHBondContact OD1-N 3.48Å; D159-T162 WeakPolarHBondContact OD2-CG2 3.29Å; D159-T162 PolarHBondContact OD2-OG1 2.96Å; D159-G163 WeakPolarHBondContact O-CA 3.39Å; D159-G163 PolarHBondContact O-N 3.45Å; D159-V164 PolarHBondContact N-O 3.23Å; D159-Y166 HydrophobicContact CB-CE2 3.92Å
160P94.4Very high94Very high109 Ų10945.8 Ų45.871%0.70825%0.251SS*.THydrogen-bonded Turntrans-70-22.5-178.529.4-35.8000113.5Y157 K158Y157-P160 WeakPolarHBondContact OH-CD 3.37Å; K158-P160 WeakPolarHBondContact O-CD 3.47Å
161E92.2Very high94.2Very high138 Ų13850.1 Ų50.165%0.64527%0.272SS*.THydrogen-bonded Turntrans-81.6-44.1-179.7-63.4-178.7-159.500111R49 D159R49-E161 IonicContact CZ-OE1 3.03Å; R49-E161 IonicContact NH1-OE1 3.36Å; R49-E161 IonicContact NH2-OE1 2.64Å; R49-E161 PolarHBondContact NH2-OE1 2.92Å; D159-E161 VanDerWaalsContact C-N 3.28Å; D159-E161 PolarHBondContact O-N 3.03Å; D159-E161 WeakPolarHBondContact OD1-CB 3.45Å; D159-E161 PolarHBondContact OD1-N 3.39Å
162T94.1Very high94.5Very high78 Ų7850.8 Ų50.848%0.47928%0.277SS..THydrogen-bonded Turntrans-100.4-21.7-174.762.60000113.9D159 V164D159-T162 VanDerWaalsContact CB-OG1 3.3Å; D159-T162 WeakPolarHBondContact CB-OG1 3.46Å; D159-T162 PolarHBondContact OD1-N 3.48Å; D159-T162 WeakPolarHBondContact OD2-CG2 3.29Å; D159-T162 PolarHBondContact OD2-OG1 2.96Å; T162-V164 PolarHBondContact O-N 3.47Å; T162-V164 PolarHBondContact OG1-N 3.21Å
163G95.6Very high94.8Very high38 Ų3849.3 Ų49.339%0.39227%0.27SS..  trans761.4-173.900000114.6K158 D159K158-G163 VanDerWaalsContact CE-O 3.26Å; K158-G163 WeakPolarHBondContact CE-O 3.32Å; D159-G163 WeakPolarHBondContact O-CA 3.39Å; D159-G163 PolarHBondContact O-N 3.45Å
164V95.9Very high94.6Very high56 Ų5650.8 Ų50.834%0.33928%0.276SS..  trans-71.7139.51791790000110.1K158 D159 T162 Y166K158-V164 WeakPolarHBondContact CA-O 3.48Å; D159-V164 PolarHBondContact N-O 3.23Å; T162-V164 PolarHBondContact O-N 3.47Å; T162-V164 PolarHBondContact OG1-N 3.21Å; V164-Y166 HydrophobicContact CB-CE2 3.92Å; V164-Y166 HydrophobicContact CG1-CD1 4.38Å; V164-Y166 HydrophobicContact CG1-CD2 4.37Å; V164-Y166 HydrophobicContact CG1-CE1 3.79Å; V164-Y166 HydrophobicContact CG1-CE2 3.78Å; V164-Y166 VanDerWaalsContact CG1-CZ 3.47Å
165N96.8Very high94.4Very high100 Ų10052 Ų5254%0.53528%0.282SS..EExtended strand (participates in β ladder)trans-99.5130.3174.2-75.4-7.7000110.2Y157 K158Y157-N165 CarbonylContact O-C 3.6Å; Y157-N165 WeakPolarHBondContact O-CA 3.37Å; K158-N165 WeakPolarHBondContact CB-OD1 3.49Å; K158-N165 VanDerWaalsContact CD-OD1 3.29Å; K158-N165 WeakPolarHBondContact CD-OD1 3.17Å; K158-N165 WeakPolarHBondContact CG-OD1 3.47Å
166Y97.7Very high94.4Very high12 Ų1252 Ų525%0.04728%0.282CS..EExtended strand (participates in β ladder)trans-115.9140.4176.9-58.2-81.8000110.5V59 E123 F125 E156 Y157 D159 V164V59-Y166 HydrophobicContact CG2-CD1 3.98Å; V59-Y166 HydrophobicContact CG2-CE1 3.84Å; E123-Y166 PolarHBondContact OE1-OH 2.82Å; E123-Y166 PolarHBondContact OE2-OH 3.3Å; F125-Y166 HydrophobicContact CB-CE1 4.44Å; F125-Y166 HydrophobicContact CB-CE2 4.07Å; F125-Y166 AromaticContact CD1-CD1 3.79Å; F125-Y166 HydrophobicContact CD1-CD1 3.79Å; F125-Y166 AromaticContact CD1-CE1 3.61Å; F125-Y166 HydrophobicContact CD1-CE1 3.61Å; F125-Y166 HydrophobicContact CD1-CE2 4.4Å; F125-Y166 HydrophobicContact CD1-CG 4.25Å; F125-Y166 AromaticContact CD1-CZ 3.92Å; F125-Y166 HydrophobicContact CD2-CD1 4.31Å; F125-Y166 AromaticContact CD2-CD2 3.72Å; F125-Y166 HydrophobicContact CD2-CD2 3.72Å; F125-Y166 HydrophobicContact CD2-CE1 4.44Å; F125-Y166 AromaticContact CD2-CE2 3.87Å; F125-Y166 HydrophobicContact CD2-CE2 3.87Å; F125-Y166 AromaticContact CD2-CG 3.93Å; F125-Y166 HydrophobicContact CD2-CG 3.93Å; F125-Y166 AromaticContact CE1-CD1 3.56Å; F125-Y166 HydrophobicContact CE1-CD1 3.56Å; F125-Y166 AromaticContact CE1-CE1 3.87Å; F125-Y166 HydrophobicContact CE1-CE1 3.87Å; F125-Y166 AromaticContact CE1-CG 3.97Å; F125-Y166 HydrophobicContact CE1-CG 3.97Å; F125-Y166 HydrophobicContact CE2-CD1 4.09Å; F125-Y166 AromaticContact CE2-CD2 3.81Å; F125-Y166 HydrophobicContact CE2-CD2 3.81Å; F125-Y166 HydrophobicContact CE2-CE2 4.39Å; F125-Y166 AromaticContact CE2-CG 3.61Å; F125-Y166 HydrophobicContact CE2-CG 3.61Å; F125-Y166 HydrophobicContact CG-CD1 4.16Å; F125-Y166 HydrophobicContact CG-CD2 4.11Å; F125-Y166 AromaticContact CG-CE1 3.92Å; F125-Y166 HydrophobicContact CG-CE1 3.92Å; F125-Y166 AromaticContact CG-CE2 3.87Å; F125-Y166 HydrophobicContact CG-CE2 3.87Å; F125-Y166 HydrophobicContact CG-CG 4.23Å; F125-Y166 AromaticContact CG-CZ 3.75Å; F125-Y166 AromaticContact CZ-CD1 3.7Å; F125-Y166 HydrophobicContact CZ-CD1 3.7Å; F125-Y166 HydrophobicContact CZ-CD2 4.27Å; F125-Y166 HydrophobicContact CZ-CE1 4.37Å; F125-Y166 AromaticContact CZ-CG 3.63Å; F125-Y166 HydrophobicContact CZ-CG 3.63Å; E156-Y166 CarbonylContact C-O 3.42Å; E156-Y166 VanDerWaalsContact CA-O 3.29Å; E156-Y166 WeakPolarHBondContact CA-O 3.39Å; Y157-Y166 HydrophobicContact CD1-CD2 4.23Å; Y157-Y166 PolarHBondContact N-O 2.83Å; Y157-Y166 PolarHBondContact O-N 3.15Å; D159-Y166 HydrophobicContact CB-CE2 3.92Å; V164-Y166 HydrophobicContact CB-CE2 3.92Å; V164-Y166 HydrophobicContact CG1-CD1 4.38Å; V164-Y166 HydrophobicContact CG1-CD2 4.37Å; V164-Y166 HydrophobicContact CG1-CE1 3.79Å; V164-Y166 HydrophobicContact CG1-CE2 3.78Å; V164-Y166 VanDerWaalsContact CG1-CZ 3.47Å
167L97.3Very high94.2Very high61 Ų6148.5 Ų48.532%0.31927%0.266SS..EExtended strand (participates in β ladder)trans-106.3111.4171.6178.363.9000109.4V71 C154 F155 E156 Q169V71-L167 WeakPolarHBondContact CG2-O 3.4Å; C154-L167 HydrophobicContact CB-CD1 4.14Å; F155-L167 WeakPolarHBondContact O-CA 3.22Å; E156-L167 HydrophobicContact CG-CD1 3.93Å; L167-Q169 HydrophobicContact CG-CG 4.47Å
168I97.2Very high94Very high0 Ų048.8 Ų48.80%027%0.269CS..EExtended strand (participates in β ladder)trans-100.5117.1175.5-51.3122.8000108.3F57 V71 F125 V127 F132 F155 T172F57-I168 HydrophobicContact CE1-CG2 4.17Å; V71-I168 HydrophobicContact CG1-CB 4.42Å; V71-I168 HydrophobicContact CG1-CG1 3.8Å; V71-I168 HydrophobicContact CG1-CG2 4.37Å; F125-I168 HydrophobicContact CE2-CD1 4.48Å; F125-I168 HydrophobicContact CZ-CG1 4.41Å; V127-I168 HydrophobicContact CG2-CD1 4.13Å; F132-I168 HydrophobicContact CE1-CD1 4.21Å; F132-I168 HydrophobicContact CE1-CG2 4.2Å; F132-I168 HydrophobicContact CZ-CD1 4.24Å; F155-I168 HydrophobicContact CB-CB 4.36Å; F155-I168 HydrophobicContact CB-CD1 4.43Å; F155-I168 PolarHBondContact N-O 3.35Å; F155-I168 PolarHBondContact O-N 2.97Å; I168-T172 HydrophobicContact CG2-CG2 3.92Å
169Q93.5Very high93.9Very high48 Ų4842.9 Ų42.922%0.22424%0.244CC..  trans-142.5-175.3-175.564.7-177.1-11.100113.1H153 L167 T172 S173H153-Q169 WeakPolarHBondContact O-CA 3.05Å; L167-Q169 HydrophobicContact CG-CG 4.47Å; Q169-T172 WeakPolarHBondContact O-CB 3.36Å; Q169-T172 PolarHBondContact O-N 2.84Å; Q169-S173 PolarHBondContact O-N 3.48Å; Q169-S173 VanDerWaalsContact O-N 3.15Å
170G87.3Confident94Very high20 Ų2041.9 Ų41.921%0.20624%0.239CC..Hα-helixtrans65.7-139172.300000114.4S173 K174G170-S173 PolarHBondContact N-OG 2.99Å; G170-S173 PolarHBondContact O-OG 2.88Å; G170-K174 PolarHBondContact O-N 3.1Å
171M84.5Confident94.1Very high110 Ų11037.2 Ų37.254%0.54221%0.207SC..Hα-helixtrans-71.2-33.6178.3-74.6-61.8-58.500112.1S173 K174 L175M171-S173 VanDerWaalsContact C-N 3.34Å; M171-S173 PolarHBondContact O-N 2.55Å; M171-K174 PolarHBondContact O-N 2.71Å; M171-K174 HydrophobicContact SD-CD 4.46Å; M171-L175 PolarHBondContact O-N 3.26Å
172T92.2Very high94.2Very high19 Ų1931.6 Ų31.612%0.11718%0.181CC..Hα-helixtrans-55.8-49.2175.3-52.60000110.7F57 V71 F73 I168 Q169 K174 L175 A176F57-T172 HydrophobicContact CD1-CG2 3.81Å; F57-T172 HydrophobicContact CE1-CG2 3.61Å; V71-T172 PolarHBondContact O-OG1 3.07Å; F73-T172 HydrophobicContact CD2-CG2 4Å; F73-T172 HydrophobicContact CE2-CG2 4.05Å; I168-T172 HydrophobicContact CG2-CG2 3.92Å; Q169-T172 WeakPolarHBondContact O-CB 3.36Å; Q169-T172 PolarHBondContact O-N 2.84Å; T172-K174 PolarHBondContact O-N 3.08Å; T172-L175 PolarHBondContact O-N 3.3Å; T172-A176 PolarHBondContact O-N 3.02Å
173S93.6Very high94.3Very high0 Ų028 Ų280%016%0.159CC..Hα-helixtrans-66.8-37.1178.270.80000112.9H153 Q169 G170 M171 A176 V177H153-S173 WeakPolarHBondContact O-CB 3.12Å; H153-S173 PolarHBondContact O-OG 3.43Å; Q169-S173 PolarHBondContact O-N 3.48Å; Q169-S173 VanDerWaalsContact O-N 3.15Å; G170-S173 PolarHBondContact N-OG 2.99Å; G170-S173 PolarHBondContact O-OG 2.88Å; M171-S173 VanDerWaalsContact C-N 3.34Å; M171-S173 PolarHBondContact O-N 2.55Å; S173-A176 PolarHBondContact O-N 3.42Å; S173-V177 WeakPolarHBondContact O-CG2 3.43Å; S173-V177 PolarHBondContact O-N 3.49Å
174K90.4Very high94.3Very high30 Ų3028 Ų2813%0.1315%0.15CC..Hα-helixtrans-61.6-43.8175.2-75.5-168.4178.3-150.50112.6I151 G170 M171 T172 L178 D193I151-K174 WeakPolarHBondContact O-CE 3.41Å; I151-K174 PolarHBondContact O-NZ 3.27Å; G170-K174 PolarHBondContact O-N 3.1Å; M171-K174 PolarHBondContact O-N 2.71Å; M171-K174 HydrophobicContact SD-CD 4.46Å; T172-K174 PolarHBondContact O-N 3.08Å; K174-L178 WeakPolarHBondContact O-CB 3.21Å; K174-L178 PolarHBondContact O-N 2.99Å; K174-D193 IonicContact NZ-OD2 3.42Å; K174-D193 PolarHBondContact NZ-OD2 3.15Å; K174-D193 VanDerWaalsContact NZ-OD2 3.09Å
175L92.2Very high94.2Very high25 Ų2530.8 Ų30.813%0.13116%0.159CC..Hα-helixtrans-66-41.9176.6-73.8175.7000111.6V42 F73 P103 M171 T172 L178 V179V42-L175 HydrophobicContact CG2-CD1 3.91Å; F73-L175 HydrophobicContact CD2-CB 4.34Å; F73-L175 HydrophobicContact CD2-CD1 4.23Å; F73-L175 HydrophobicContact CE2-CB 3.77Å; F73-L175 HydrophobicContact CE2-CD1 4.48Å; P103-L175 HydrophobicContact CB-CD1 4.18Å; P103-L175 HydrophobicContact CB-CD2 3.78Å; P103-L175 HydrophobicContact CG-CD2 3.82Å; M171-L175 PolarHBondContact O-N 3.26Å; T172-L175 PolarHBondContact O-N 3.3Å; L175-L178 PolarHBondContact O-N 3.14Å; L175-V179 WeakPolarHBondContact O-CG2 3.4Å; L175-V179 PolarHBondContact O-N 2.86Å
176A96.5Very high94Very high0 Ų030.5 Ų30.50%016%0.155CC..Hα-helixtrans-60.8-45.917700000112.2L55 F57 F73 F132 T172 S173 V179 A180L55-A176 HydrophobicContact CD1-CB 3.81Å; F57-A176 HydrophobicContact CZ-CB 4.17Å; F73-A176 HydrophobicContact CZ-CB 4.19Å; F132-A176 HydrophobicContact CD1-CB 3.62Å; F132-A176 HydrophobicContact CD2-CB 4.03Å; F132-A176 HydrophobicContact CE1-CB 3.63Å; F132-A176 HydrophobicContact CE2-CB 4.04Å; F132-A176 HydrophobicContact CG-CB 3.83Å; F132-A176 HydrophobicContact CZ-CB 3.85Å; T172-A176 PolarHBondContact O-N 3.02Å; S173-A176 PolarHBondContact O-N 3.42Å; A176-V179 PolarHBondContact O-N 2.9Å; A176-A180 WeakPolarHBondContact O-CB 3.44Å; A176-A180 PolarHBondContact O-N 3.07Å
177V95.3Very high93.8Very high0 Ų033.9 Ų33.90%018%0.18CC..Hα-helixtrans-61.2-46.7174.7172.50000110.8F132 F155 S173 V179 A180 L181 F190 I192 F194F132-V177 HydrophobicContact CB-CG2 4.35Å; F155-V177 HydrophobicContact CE2-CG2 3.72Å; F155-V177 HydrophobicContact CZ-CG2 3.53Å; S173-V177 WeakPolarHBondContact O-CG2 3.43Å; S173-V177 PolarHBondContact O-N 3.49Å; V177-V179 PolarHBondContact O-N 3.17Å; V177-A180 PolarHBondContact O-N 2.86Å; V177-L181 HydrophobicContact CG1-CD1 3.86Å; V177-L181 HydrophobicContact CG1-CG 4.2Å; V177-L181 VanDerWaalsContact O-CG 3.27Å; V177-L181 WeakPolarHBondContact O-CG 3.25Å; V177-L181 PolarHBondContact O-N 2.88Å; V177-F190 HydrophobicContact CG1-CE2 4.5Å; V177-F190 HydrophobicContact CG1-CZ 4.47Å; V177-F190 HydrophobicContact CG2-CE2 4.38Å; V177-F190 HydrophobicContact CG2-CZ 4.04Å; V177-I192 HydrophobicContact CG1-CG2 4.25Å; V177-F194 HydrophobicContact CG1-CE2 4.18Å
178L93.9Very high93.7Very high28 Ų2831.8 Ų31.815%0.14717%0.171CC..Hα-helixtrans-59.1-47.1-179.8-179.762.9000111.9K174 L175 A180 L181 I182 F194 L199K174-L178 WeakPolarHBondContact O-CB 3.21Å; K174-L178 PolarHBondContact O-N 2.99Å; L175-L178 PolarHBondContact O-N 3.14Å; L178-A180 VanDerWaalsContact C-N 3.34Å; L178-A180 PolarHBondContact O-N 3.37Å; L178-L181 PolarHBondContact O-N 2.81Å; L178-I182 HydrophobicContact CD1-CD1 4.13Å; L178-I182 HydrophobicContact CG-CD1 4Å; L178-I182 WeakPolarHBondContact O-CG1 3.47Å; L178-I182 PolarHBondContact O-N 3.35Å; L178-F194 HydrophobicContact CB-CZ 4.34Å; L178-L199 HydrophobicContact CD1-CD1 4.07Å; L178-L199 HydrophobicContact CD1-CD2 3.71Å; L178-L199 HydrophobicContact CD1-CG 3.74Å
179V96Very high93.6Very high8 Ų835.6 Ų35.65%0.04820%0.202CC..Hα-helixtrans-64.6-40177.6170.90000111.3V44 L46 V105 L129 L175 A176 V177 I182 I183V44-V179 HydrophobicContact CG1-CG2 4.02Å; L46-V179 HydrophobicContact CD1-CG1 4.42Å; V105-V179 HydrophobicContact CG2-CG2 3.99Å; L129-V179 HydrophobicContact CD1-CG1 4.23Å; L175-V179 WeakPolarHBondContact O-CG2 3.4Å; L175-V179 PolarHBondContact O-N 2.86Å; A176-V179 PolarHBondContact O-N 2.9Å; V177-V179 PolarHBondContact O-N 3.17Å; V179-I182 PolarHBondContact O-N 3.03Å; V179-I183 HydrophobicContact CG1-CD1 3.54Å; V179-I183 HydrophobicContact CG1-CG1 4.34Å; V179-I183 WeakPolarHBondContact O-CB 3.35Å; V179-I183 WeakPolarHBondContact O-CG1 3.42Å; V179-I183 PolarHBondContact O-N 3.44Å
180A97.3Very high93.6Very high0 Ų034.5 Ų34.50%020%0.196CC..Hα-helixtrans-63.5-42.5175.700000112.1L129 F132 L133 A176 V177 L178 I183 L184L129-A180 HydrophobicContact CD1-CB 3.77Å; L129-A180 HydrophobicContact CG-CB 4.05Å; F132-A180 HydrophobicContact CB-CB 4.05Å; L133-A180 HydrophobicContact CD1-CB 4.35Å; L133-A180 HydrophobicContact CD2-CB 3.89Å; L133-A180 HydrophobicContact CG-CB 3.87Å; A176-A180 WeakPolarHBondContact O-CB 3.44Å; A176-A180 PolarHBondContact O-N 3.07Å; V177-A180 PolarHBondContact O-N 2.86Å; L178-A180 VanDerWaalsContact C-N 3.34Å; L178-A180 PolarHBondContact O-N 3.37Å; A180-I183 PolarHBondContact O-N 2.85Å; A180-L184 HydrophobicContact CB-CD1 4.47Å; A180-L184 WeakPolarHBondContact O-CB 3.3Å; A180-L184 WeakPolarHBondContact O-CG 3.08Å; A180-L184 PolarHBondContact O-N 3.12Å
181L95.7Very high93.7Very high10 Ų1040.4 Ų40.45%0.05222%0.216CC..Hα-helixtrans-60.7-47175.8-70.8171.3000111.7L133 V177 L178 E185 Q186 P188 I192 F194 L196 L199L133-L181 HydrophobicContact CD2-CD2 3.64Å; L133-L181 HydrophobicContact CD2-CG 3.95Å; V177-L181 HydrophobicContact CG1-CD1 3.86Å; V177-L181 HydrophobicContact CG1-CG 4.2Å; V177-L181 VanDerWaalsContact O-CG 3.27Å; V177-L181 WeakPolarHBondContact O-CG 3.25Å; V177-L181 PolarHBondContact O-N 2.88Å; L178-L181 PolarHBondContact O-N 2.81Å; L181-E185 WeakPolarHBondContact O-CA 3.34Å; L181-E185 PolarHBondContact O-N 2.84Å; L181-Q186 WeakPolarHBondContact CD2-O 2.94Å; L181-P188 HydrophobicContact CD2-CG 4.23Å; L181-I192 HydrophobicContact CD1-CD1 3.8Å; L181-F194 HydrophobicContact CD1-CD2 3.97Å; L181-L196 HydrophobicContact CD1-CD2 4.18Å; L181-L196 HydrophobicContact CD2-CD2 3.74Å; L181-L199 HydrophobicContact CB-CD2 4.13Å; L181-L199 HydrophobicContact CD1-CD1 3.93Å
182I95Very high93.9Very high20 Ų2036.2 Ų36.210%0.10320%0.196CC..Hα-helixtrans-63.4-47.2-179.9-66.9162.5000110.8R22 L23 L178 V179 L199 I200R22-I182 HydrophobicContact CB-CG2 4.37Å; L23-I182 HydrophobicContact CD2-CG2 4.02Å; L23-I182 HydrophobicContact CG-CG2 4.48Å; L178-I182 HydrophobicContact CD1-CD1 4.13Å; L178-I182 HydrophobicContact CG-CD1 4Å; L178-I182 WeakPolarHBondContact O-CG1 3.47Å; L178-I182 PolarHBondContact O-N 3.35Å; V179-I182 PolarHBondContact O-N 3.03Å; I182-L199 HydrophobicContact CD1-CD2 4.38Å; I182-L199 HydrophobicContact CG1-CD2 3.58Å; I182-I200 HydrophobicContact CD1-CD1 4.09Å
183I96.3Very high93.3Very high3 Ų338.1 Ų38.12%0.01521%0.205CC..Hα-helixtrans-80.7-38-171.7-67174.8000112.1A19 R22 L23 L46 L53 L129 V179 A180A19-I183 HydrophobicContact CB-CD1 4.3Å; A19-I183 HydrophobicContact CB-CG1 4.37Å; A19-I183 HydrophobicContact CB-CG2 3.83Å; R22-I183 WeakPolarHBondContact CD-O 3.33Å; R22-I183 PolarHBondContact NE-O 3.3Å; R22-I183 PolarHBondContact NH1-O 2.81Å; L23-I183 HydrophobicContact CD1-CD1 3.95Å; L23-I183 HydrophobicContact CD1-CG1 4.26Å; L23-I183 HydrophobicContact CD2-CD1 4.13Å; L23-I183 HydrophobicContact CD2-CG1 3.99Å; L23-I183 HydrophobicContact CG-CD1 4.1Å; L23-I183 HydrophobicContact CG-CG1 3.89Å; L46-I183 HydrophobicContact CD1-CD1 3.42Å; L46-I183 VanDerWaalsContact CD1-CD1 3.42Å; L46-I183 HydrophobicContact CD2-CD1 4.38Å; L53-I183 HydrophobicContact CD1-CG2 3.6Å; L129-I183 HydrophobicContact CD2-CB 3.92Å; L129-I183 HydrophobicContact CD2-CD1 4Å; L129-I183 HydrophobicContact CD2-CG2 3.73Å; V179-I183 HydrophobicContact CG1-CD1 3.54Å; V179-I183 HydrophobicContact CG1-CG1 4.34Å; V179-I183 WeakPolarHBondContact O-CB 3.35Å; V179-I183 WeakPolarHBondContact O-CG1 3.42Å; V179-I183 PolarHBondContact O-N 3.44Å; A180-I183 PolarHBondContact O-N 2.85Å
184L95.6Very high92.5Very high38 Ų3839.8 Ų39.820%0.19921%0.213CC..Hα-helixtrans-92.2-17.3-174.8-57.2179.4000112.9L129 D130 L133 A180 Q186L129-L184 HydrophobicContact CD2-CD1 4.46Å; L129-L184 HydrophobicContact CD2-CD2 4.18Å; L129-L184 HydrophobicContact CD2-CG 4.13Å; L129-L184 HydrophobicContact CG-CD1 4.14Å; L129-L184 HydrophobicContact CG-CG 4.34Å; D130-L184 HydrophobicContact CB-CD1 4.05Å; L133-L184 HydrophobicContact CD1-CB 3.86Å; L133-L184 HydrophobicContact CD1-CD1 3.76Å; L133-L184 HydrophobicContact CD1-CG 4.37Å; L133-L184 HydrophobicContact CG-CD1 4.38Å; A180-L184 HydrophobicContact CB-CD1 4.47Å; A180-L184 WeakPolarHBondContact O-CB 3.3Å; A180-L184 WeakPolarHBondContact O-CG 3.08Å; A180-L184 PolarHBondContact O-N 3.12Å; L184-Q186 HydrophobicContact CB-CB 4.44Å; L184-Q186 WeakPolarHBondContact O-CG 3.31Å; L184-Q186 PolarHBondContact O-N 3.46Å
185E93.3Very high92.1Very high114 Ų11441.5 Ų41.553%0.53322%0.223SC..  trans5137.4-179.1-63.6176149.500112.2R22 L181R22-E185 IonicContact CZ-OE2 3.72Å; R22-E185 IonicContact NE-OE1 3.7Å; R22-E185 IonicContact NE-OE2 3.19Å; R22-E185 PolarHBondContact NE-OE2 3.29Å; R22-E185 IonicContact NH2-OE2 3.74Å; R22-E185 PolarHBondContact NH2-OE2 2.78Å; L181-E185 WeakPolarHBondContact O-CA 3.34Å; L181-E185 PolarHBondContact O-N 2.84Å
186Q93.7Very high91.5Very high94 Ų9444 Ų4444%0.43924%0.237SC..  trans-120146.7-177.4-78.8169.252.600110.8L133 L181 L184L133-Q186 HydrophobicContact CD1-CB 3.75Å; L181-Q186 WeakPolarHBondContact CD2-O 2.94Å; L184-Q186 HydrophobicContact CB-CB 4.44Å; L184-Q186 WeakPolarHBondContact O-CG 3.31Å; L184-Q186 PolarHBondContact O-N 3.46Å
187S93Very high90.8Very high83 Ų8352.8 Ų52.858%0.5828%0.277SS*.  trans-74.5138.3172.6-61.70000110.8
188P95Very high90.3Very high18 Ų1855.4 Ų55.412%0.11729%0.291CS..  trans-74.8156.5176.528.7-27.4000111.1L133 L181 F190 I192L133-P188 HydrophobicContact CD2-CB 4.1Å; L133-P188 WeakPolarHBondContact O-CA 3.49Å; L181-P188 HydrophobicContact CD2-CG 4.23Å; P188-F190 HydrophobicContact CB-CD1 4.13Å; P188-F190 HydrophobicContact CB-CD2 4.3Å; P188-F190 HydrophobicContact CB-CE1 3.82Å; P188-F190 HydrophobicContact CB-CE2 4.02Å; P188-F190 HydrophobicContact CB-CG 4.34Å; P188-F190 HydrophobicContact CB-CZ 3.75Å; P188-F190 HydrophobicContact CG-CE2 4.5Å; P188-F190 PolarHBondContact O-N 3.24Å; P188-F190 VanDerWaalsContact O-N 3.14Å; P188-I192 HydrophobicContact CB-CG2 4.49Å; P188-I192 HydrophobicContact CG-CD1 4.22Å; P188-I192 HydrophobicContact CG-CG2 3.66Å
189A94.5Very high89.8Confident79 Ų7955.3 Ų55.365%0.65329%0.29SS*.SBendtrans-74.56.7175.400000113.9L133L133-A189 PolarHBondContact O-N 2.85Å
190F94Very high89.2Confident25 Ų2556.6 Ų56.611%0.1130%0.297CS..SBendtrans-141.1164.9-175.554.1-94.3000111.2F132 P135 Y138 H153 F155 V177 P188 I192F132-F190 WeakPolarHBondContact O-CE1 3.43Å; F132-F190 WeakPolarHBondContact O-CZ 3.46Å; P135-F190 HydrophobicContact CG-CD1 4.2Å; P135-F190 HydrophobicContact CG-CE1 4.16Å; Y138-F190 HydrophobicContact CD1-CB 3.99Å; Y138-F190 HydrophobicContact CD1-CD1 4.27Å; Y138-F190 HydrophobicContact CD1-CG 4.2Å; Y138-F190 HydrophobicContact CD2-CD1 4.43Å; Y138-F190 HydrophobicContact CE1-CB 3.3Å; Y138-F190 HydrophobicContact CE1-CD1 4.15Å; Y138-F190 HydrophobicContact CE1-CD2 4.18Å; Y138-F190 AromaticContact CE1-CG 3.63Å; Y138-F190 HydrophobicContact CE1-CG 3.63Å; Y138-F190 HydrophobicContact CE2-CD1 4.28Å; Y138-F190 HydrophobicContact CE2-CD2 4.02Å; Y138-F190 HydrophobicContact CE2-CE2 4.26Å; Y138-F190 HydrophobicContact CE2-CG 4.03Å; Y138-F190 HydrophobicContact CG-CD1 4.41Å; Y138-F190 AromaticContact CZ-CD2 3.59Å; Y138-F190 AromaticContact CZ-CG 3.51Å; Y138-F190 WeakPolarHBondContact OH-CD2 2.9Å; H153-F190 AromaticContact CE1-CD2 3.97Å; H153-F190 AromaticContact CE1-CE2 3.85Å; H153-F190 AromaticContact ND1-CD2 3.92Å; H153-F190 AromaticContact ND1-CE2 3.78Å; F155-F190 AromaticContact CE1-CE1 3.79Å; F155-F190 HydrophobicContact CE1-CE1 3.79Å; F155-F190 AromaticContact CE1-CZ 3.89Å; F155-F190 HydrophobicContact CE1-CZ 3.89Å; F155-F190 AromaticContact CZ-CE1 4Å; F155-F190 HydrophobicContact CZ-CE1 4Å; F155-F190 HydrophobicContact CZ-CE2 4.24Å; F155-F190 AromaticContact CZ-CZ 3.58Å; F155-F190 HydrophobicContact CZ-CZ 3.58Å; V177-F190 HydrophobicContact CG1-CE2 4.5Å; V177-F190 HydrophobicContact CG1-CZ 4.47Å; V177-F190 HydrophobicContact CG2-CE2 4.38Å; V177-F190 HydrophobicContact CG2-CZ 4.04Å; P188-F190 HydrophobicContact CB-CD1 4.13Å; P188-F190 HydrophobicContact CB-CD2 4.3Å; P188-F190 HydrophobicContact CB-CE1 3.82Å; P188-F190 HydrophobicContact CB-CE2 4.02Å; P188-F190 HydrophobicContact CB-CG 4.34Å; P188-F190 HydrophobicContact CB-CZ 3.75Å; P188-F190 HydrophobicContact CG-CE2 4.5Å; P188-F190 PolarHBondContact O-N 3.24Å; P188-F190 VanDerWaalsContact O-N 3.14Å; F190-I192 HydrophobicContact CD2-CG2 3.95Å; F190-I192 HydrophobicContact CE2-CG2 3.63Å
191K90.8Very high88.5Confident145 Ų14559 Ų5963%0.6331%0.312SS*.  trans-73.2137.4178.2-171.6179.1178.8-175.30110.5I151 H153I151-K191 HydrophobicContact CD1-CB 4.4Å; I151-K191 HydrophobicContact CD1-CD 4.13Å; I151-K191 HydrophobicContact CD1-CG 4.06Å; H153-K191 PolarHBondContact CE1-O 3.34Å
192I87.3Confident87.8Confident22 Ų2259.3 Ų59.311%0.11332%0.315CS..  trans-118.4158.4175.359.8176.4000111.3V177 L181 P188 F190 F194 L196V177-I192 HydrophobicContact CG1-CG2 4.25Å; L181-I192 HydrophobicContact CD1-CD1 3.8Å; P188-I192 HydrophobicContact CB-CG2 4.49Å; P188-I192 HydrophobicContact CG-CD1 4.22Å; P188-I192 HydrophobicContact CG-CG2 3.66Å; F190-I192 HydrophobicContact CD2-CG2 3.95Å; F190-I192 HydrophobicContact CE2-CG2 3.63Å; I192-F194 VanDerWaalsContact C-N 3.29Å; I192-F194 HydrophobicContact CB-CD2 4.19Å; I192-F194 HydrophobicContact CD1-CB 3.96Å; I192-F194 HydrophobicContact CD1-CD2 4.18Å; I192-F194 HydrophobicContact CG1-CB 4.43Å; I192-L196 HydrophobicContact CD1-CD1 4.3Å; I192-L196 HydrophobicContact CD1-CD2 3.36Å; I192-L196 HydrophobicContact CD1-CG 3.68Å
193D79.9Confident87.1Confident58 Ų5859.7 Ų59.731%0.3132%0.319SS..SBendtrans-80.2-11.3172.5-69.8-21.6000112.7I151 K174I151-D193 WeakPolarHBondContact CB-OD1 3.36Å; I151-D193 VanDerWaalsContact CD1-OD1 3.29Å; I151-D193 WeakPolarHBondContact CD1-OD1 3.46Å; I151-D193 WeakPolarHBondContact CG1-OD1 3.39Å; I151-D193 PolarHBondContact N-OD1 3.49Å; I151-D193 PolarHBondContact N-OD2 2.77Å; K174-D193 IonicContact NZ-OD2 3.42Å; K174-D193 PolarHBondContact NZ-OD2 3.15Å; K174-D193 VanDerWaalsContact NZ-OD2 3.09Å
194F77.1Confident86.4Confident35 Ų3561 Ų6115%0.15433%0.326CS..SBendtrans-84.5149.1-177.6-49.3-67.2000111.9V177 L178 L181 I192 L196 L199 C203V177-F194 HydrophobicContact CG1-CE2 4.18Å; L178-F194 HydrophobicContact CB-CZ 4.34Å; L181-F194 HydrophobicContact CD1-CD2 3.97Å; I192-F194 VanDerWaalsContact C-N 3.29Å; I192-F194 HydrophobicContact CB-CD2 4.19Å; I192-F194 HydrophobicContact CD1-CB 3.96Å; I192-F194 HydrophobicContact CD1-CD2 4.18Å; I192-F194 HydrophobicContact CG1-CB 4.43Å; F194-L196 PolarHBondContact O-N 3.06Å; F194-L199 HydrophobicContact CB-CD1 3.59Å; F194-L199 HydrophobicContact CG-CD1 4.09Å; F194-C203 VanDerWaalsContact CD1-SG 3.52Å; F194-C203 VanDerWaalsContact CE1-SG 3.6Å
195D81.6Confident85.8Confident67 Ų6766 Ų6636%0.35834%0.342SS..  trans-82111.3166.9-170.8-24.5000108.5H197 D198 L199 S202D195-H197 PolarHBondContact O-N 2.93Å; D195-H197 PolarHBondContact OD1-N 3.48Å; D195-D198 HydrophobicContact CB-CB 4.19Å; D195-D198 CarbonylContact O-C 3.58Å; D195-D198 VanDerWaalsContact O-C 3.25Å; D195-D198 PolarHBondContact O-N 2.94Å; D195-D198 VanDerWaalsContact O-N 3.15Å; D195-D198 PolarHBondContact OD1-N 3.44Å; D195-L199 WeakPolarHBondContact O-CA 3.42Å; D195-L199 PolarHBondContact O-N 3.08Å; D195-S202 PolarHBondContact N-OG 3.05Å
196L80.2Confident85Confident78 Ų7863 Ų6341%0.40833%0.331SS..THydrogen-bonded Turntrans-63.4-25.4-179.8-72.9175.7000113L181 I192 F194L181-L196 HydrophobicContact CD1-CD2 4.18Å; L181-L196 HydrophobicContact CD2-CD2 3.74Å; I192-L196 HydrophobicContact CD1-CD1 4.3Å; I192-L196 HydrophobicContact CD1-CD2 3.36Å; I192-L196 HydrophobicContact CD1-CG 3.68Å; F194-L196 PolarHBondContact O-N 3.06Å
197H80.8Confident84.3Confident184 Ų18461.5 Ų61.585%0.85232%0.323SS*.THydrogen-bonded Turntrans-88-13.9178.8-61.3-65.2000112.6D195D195-H197 PolarHBondContact O-N 2.93Å; D195-H197 PolarHBondContact OD1-N 3.48Å
198D84.8Confident83.6Confident54 Ų5461.3 Ų61.329%0.28932%0.316SS..SBendtrans-144.449.6-175.1-165.529.6000111.5D195 I200 P201 S202 R205D195-D198 HydrophobicContact CB-CB 4.19Å; D195-D198 CarbonylContact O-C 3.58Å; D195-D198 VanDerWaalsContact O-C 3.25Å; D195-D198 PolarHBondContact O-N 2.94Å; D195-D198 VanDerWaalsContact O-N 3.15Å; D195-D198 PolarHBondContact OD1-N 3.44Å; D198-I200 PolarHBondContact O-N 3.21Å; D198-P201 WeakPolarHBondContact OD1-CB 3.5Å; D198-P201 VanDerWaalsContact OD1-CD 3.22Å; D198-P201 WeakPolarHBondContact OD1-CD 3.36Å; D198-P201 WeakPolarHBondContact OD1-CG 3.46Å; D198-S202 WeakPolarHBondContact O-CB 3.29Å; D198-S202 PolarHBondContact O-N 3.38Å; D198-R205 IonicContact OD2-CZ 2.7Å; D198-R205 IonicContact OD2-NH1 3.77Å; D198-R205 IonicContact OD2-NH2 3.09Å; D198-R205 PolarHBondContact OD2-NH2 2.94Å
199L83.2Confident82.8Confident26 Ų2663.3 Ų63.314%0.13632%0.321CS..Hα-helixtrans-56.9-54.9-164.4-167.974.2000113L178 L181 I182 F194 D195 S202 C203L178-L199 HydrophobicContact CD1-CD1 4.07Å; L178-L199 HydrophobicContact CD1-CD2 3.71Å; L178-L199 HydrophobicContact CD1-CG 3.74Å; L181-L199 HydrophobicContact CB-CD2 4.13Å; L181-L199 HydrophobicContact CD1-CD1 3.93Å; I182-L199 HydrophobicContact CD1-CD2 4.38Å; I182-L199 HydrophobicContact CG1-CD2 3.58Å; F194-L199 HydrophobicContact CB-CD1 3.59Å; F194-L199 HydrophobicContact CG-CD1 4.09Å; D195-L199 WeakPolarHBondContact O-CA 3.42Å; D195-L199 PolarHBondContact O-N 3.08Å; L199-S202 PolarHBondContact O-N 3.35Å; L199-C203 PolarHBondContact O-N 2.91Å; L199-C203 PolarHBondContact O-SG 2.98Å
200I83.6Confident81.8Confident36 Ų3663.5 Ų63.519%0.18530%0.304CS..Hα-helixtrans-69.8-48.9-176.2-57-58000111.9V28 I182 D198 S202 C203 E204V28-I200 HydrophobicContact CG1-CG2 4.19Å; I182-I200 HydrophobicContact CD1-CD1 4.09Å; D198-I200 PolarHBondContact O-N 3.21Å; I200-S202 VanDerWaalsContact C-N 3.27Å; I200-S202 PolarHBondContact O-N 2.7Å; I200-C203 CarbonylContact O-C 3.48Å; I200-C203 WeakPolarHBondContact O-CA 3.33Å; I200-C203 WeakPolarHBondContact O-CB 3.1Å; I200-C203 PolarHBondContact O-N 3.47Å; I200-C203 VanDerWaalsContact O-N 3.08Å; I200-E204 HydrophobicContact CG2-CG 4.34Å; I200-E204 WeakPolarHBondContact O-CG 3.05Å; I200-E204 PolarHBondContact O-N 2.89Å
201P83.6Confident80.8Confident50 Ų5064.8 Ų64.833%0.32531%0.309SS..Hα-helixtrans-64-30.5176.9-26.639.8000113.4D198 E204 R205D198-P201 WeakPolarHBondContact OD1-CB 3.5Å; D198-P201 VanDerWaalsContact OD1-CD 3.22Å; D198-P201 WeakPolarHBondContact OD1-CD 3.36Å; D198-P201 WeakPolarHBondContact OD1-CG 3.46Å; P201-E204 PolarHBondContact O-N 3.44Å; P201-R205 WeakPolarHBondContact O-CB 3.29Å; P201-R205 WeakPolarHBondContact O-CG 3.4Å; P201-R205 PolarHBondContact O-N 2.85Å; P201-R205 PolarHBondContact O-NE 2.54Å
202S81.5Confident80Confident16 Ų1660.7 Ų60.711%0.11230%0.299CS..Hα-helixtrans-64.1-43.5170.6-172.20000112.3D195 D198 L199 I200 T206D195-S202 PolarHBondContact N-OG 3.05Å; D198-S202 WeakPolarHBondContact O-CB 3.29Å; D198-S202 PolarHBondContact O-N 3.38Å; L199-S202 PolarHBondContact O-N 3.35Å; I200-S202 VanDerWaalsContact C-N 3.27Å; I200-S202 PolarHBondContact O-N 2.7Å; S202-T206 WeakPolarHBondContact O-CB 3.13Å; S202-T206 PolarHBondContact O-N 2.84Å; S202-T206 VanDerWaalsContact O-N 3.08Å; S202-T206 PolarHBondContact O-OG1 3.46Å
203C80.1Confident79.3Confident28 Ų2862.3 Ų62.319%0.18931%0.307CS..Hα-helixtrans-61.1-46.8171.7-69.50000112F194 L199 I200 R205 T206 F207F194-C203 VanDerWaalsContact CD1-SG 3.52Å; F194-C203 VanDerWaalsContact CE1-SG 3.6Å; L199-C203 PolarHBondContact O-N 2.91Å; L199-C203 PolarHBondContact O-SG 2.98Å; I200-C203 CarbonylContact O-C 3.48Å; I200-C203 WeakPolarHBondContact O-CA 3.33Å; I200-C203 WeakPolarHBondContact O-CB 3.1Å; I200-C203 PolarHBondContact O-N 3.47Å; I200-C203 VanDerWaalsContact O-N 3.08Å; C203-R205 PolarHBondContact O-N 3.33Å; C203-T206 PolarHBondContact O-N 3.17Å; C203-F207 WeakPolarHBondContact O-CB 3.43Å; C203-F207 PolarHBondContact O-N 3.06Å
204E81.8Confident78.6Confident32 Ų3263.5 Ų63.515%0.1532%0.32CS..Hα-helixtrans-61.5-44.2179.7-71.6-175144.600111.8R31 Y32 I200 P201 T206 F207 L208R31-E204 IonicContact CZ-OE1 3.56Å; R31-E204 IonicContact NH1-OE1 2.71Å; R31-E204 PolarHBondContact NH1-OE1 3.41Å; R31-E204 IonicContact NH1-OE2 2.87Å; Y32-E204 HydrophobicContact CE2-CG 4.09Å; Y32-E204 WeakPolarHBondContact CE2-OE1 3.44Å; Y32-E204 VanDerWaalsContact OH-CG 3.31Å; Y32-E204 WeakPolarHBondContact OH-CG 3.25Å; Y32-E204 PolarHBondContact OH-OE1 2.85Å; I200-E204 HydrophobicContact CG2-CG 4.34Å; I200-E204 WeakPolarHBondContact O-CG 3.05Å; I200-E204 PolarHBondContact O-N 2.89Å; P201-E204 PolarHBondContact O-N 3.44Å; E204-T206 VanDerWaalsContact C-N 3.35Å; E204-T206 PolarHBondContact O-N 3.09Å; E204-F207 PolarHBondContact O-N 2.93Å; E204-L208 WeakPolarHBondContact O-CB 3.33Å; E204-L208 WeakPolarHBondContact O-CG 3.31Å; E204-L208 PolarHBondContact O-N 2.84Å
205R81.8Confident78Confident142 Ų14268.4 Ų68.454%0.53634%0.342SS..Hα-helixtrans-60.5-44.1175-78.3-176.9-67.9-129.9-5.2111.9D198 P201 C203 F207 W209D198-R205 IonicContact OD2-CZ 2.7Å; D198-R205 IonicContact OD2-NH1 3.77Å; D198-R205 IonicContact OD2-NH2 3.09Å; D198-R205 PolarHBondContact OD2-NH2 2.94Å; P201-R205 WeakPolarHBondContact O-CB 3.29Å; P201-R205 WeakPolarHBondContact O-CG 3.4Å; P201-R205 PolarHBondContact O-N 2.85Å; P201-R205 PolarHBondContact O-NE 2.54Å; C203-R205 PolarHBondContact O-N 3.33Å; R205-F207 VanDerWaalsContact C-N 3.34Å; R205-W209 VanDerWaalsContact O-CB 3.31Å; R205-W209 WeakPolarHBondContact O-CB 3.37Å; R205-W209 PolarHBondContact O-N 3.35Å
206T76.6Confident76.5Confident50 Ų5074.8 Ų74.831%0.30738%0.375SS..Hα-helixtrans-64-42.7178.2-59.60000111.1S202 C203 E204 R210S202-T206 WeakPolarHBondContact O-CB 3.13Å; S202-T206 PolarHBondContact O-N 2.84Å; S202-T206 VanDerWaalsContact O-N 3.08Å; S202-T206 PolarHBondContact O-OG1 3.46Å; C203-T206 PolarHBondContact O-N 3.17Å; E204-T206 VanDerWaalsContact C-N 3.35Å; E204-T206 PolarHBondContact O-N 3.09Å; T206-R210 WeakPolarHBondContact O-CG 3.37Å; T206-R210 PolarHBondContact O-N 3.27Å
207F78.2Confident76.3Confident63 Ų6374.6 Ų74.628%0.27637%0.373SS..Hα-helixtrans-62.2-53.9176.5167.4-104.2000112.1Y32 L35 L100 C203 E204 R205 W209 R210 Y211Y32-F207 HydrophobicContact CD1-CD1 4.39Å; Y32-F207 AromaticContact CD1-CE1 3.73Å; Y32-F207 HydrophobicContact CD1-CE1 3.73Å; Y32-F207 HydrophobicContact CD2-CE1 4.42Å; Y32-F207 HydrophobicContact CE1-CD1 4.46Å; Y32-F207 HydrophobicContact CE1-CE1 4.2Å; Y32-F207 AromaticContact CG-CE1 3.82Å; Y32-F207 HydrophobicContact CG-CE1 3.82Å; Y32-F207 HydrophobicContact CG-CZ 4.49Å; L35-F207 HydrophobicContact CD1-CE1 3.65Å; L35-F207 HydrophobicContact CD1-CZ 3.87Å; L100-F207 HydrophobicContact CD1-CE2 3.61Å; L100-F207 HydrophobicContact CD1-CZ 3.83Å; C203-F207 WeakPolarHBondContact O-CB 3.43Å; C203-F207 PolarHBondContact O-N 3.06Å; E204-F207 PolarHBondContact O-N 2.93Å; R205-F207 VanDerWaalsContact C-N 3.34Å; F207-W209 VanDerWaalsContact C-N 3.28Å; F207-W209 PolarHBondContact O-N 3.34Å; F207-R210 PolarHBondContact O-N 2.69Å; F207-R210 VanDerWaalsContact O-N 3.17Å; F207-Y211 WeakPolarHBondContact O-CB 3.42Å; F207-Y211 PolarHBondContact O-N 3.35Å
208L79.8Confident76.1Confident80 Ų8068.8 Ų68.842%0.41935%0.348SS..Hα-helixtrans-61.2-38-178.7-72.2173.3000112Y32 L35 E204 Y211 S212Y32-L208 HydrophobicContact CE1-CD2 4.06Å; L35-L208 HydrophobicContact CD1-CD2 4.47Å; E204-L208 WeakPolarHBondContact O-CB 3.33Å; E204-L208 WeakPolarHBondContact O-CG 3.31Å; E204-L208 PolarHBondContact O-N 2.84Å; L208-Y211 PolarHBondContact O-N 3.1Å; L208-S212 PolarHBondContact O-N 3.15Å
209W78.2Confident75.6Confident59 Ų5969.7 Ų69.722%0.22335%0.351CS..Hα-helixtrans-63.5-49.6174.2178.884.2000111.7R148 F150 R205 F207 Y211 S212 L213R148-W209 HydrophobicContact CB-CH2 3.98Å; R148-W209 HydrophobicContact CG-CH2 3.76Å; R148-W209 HydrophobicContact CG-CZ2 3.78Å; F150-W209 HydrophobicContact CE2-CZ3 4.47Å; F150-W209 HydrophobicContact CZ-CH2 4.29Å; F150-W209 AromaticContact CZ-CZ3 3.73Å; F150-W209 HydrophobicContact CZ-CZ3 3.73Å; R205-W209 VanDerWaalsContact O-CB 3.31Å; R205-W209 WeakPolarHBondContact O-CB 3.37Å; R205-W209 PolarHBondContact O-N 3.35Å; F207-W209 VanDerWaalsContact C-N 3.28Å; F207-W209 PolarHBondContact O-N 3.34Å; W209-Y211 VanDerWaalsContact C-N 3.29Å; W209-Y211 PolarHBondContact O-N 3.3Å; W209-S212 PolarHBondContact O-N 3.14Å; W209-S212 PolarHBondContact O-OG 2.68Å; W209-L213 HydrophobicContact CD2-CD1 4.09Å; W209-L213 HydrophobicContact CD2-CG 4.49Å; W209-L213 HydrophobicContact CE3-CD1 3.97Å; W209-L213 HydrophobicContact CH2-CD1 3.22Å; W209-L213 HydrophobicContact CH2-CG 4.46Å; W209-L213 HydrophobicContact CZ2-CD1 3.35Å; W209-L213 HydrophobicContact CZ2-CG 4.27Å; W209-L213 HydrophobicContact CZ3-CD1 3.52Å; W209-L213 PolarHBondContact O-N 2.85Å; W209-L213 VanDerWaalsContact O-N 3.1Å
210R72.7Confident75.1Confident83 Ų8372.2 Ų72.231%0.31336%0.364SS..Hα-helixtrans-60-41.5176.6-76.6-174.4171.7-161.7-7.5111.6F150 T206 F207 L213 S214F150-R210 VanDerWaalsContact CD1-NH2 3.26Å; F150-R210 VanDerWaalsContact CE1-NH2 3.32Å; T206-R210 WeakPolarHBondContact O-CG 3.37Å; T206-R210 PolarHBondContact O-N 3.27Å; F207-R210 PolarHBondContact O-N 2.69Å; F207-R210 VanDerWaalsContact O-N 3.17Å; R210-L213 PolarHBondContact O-N 2.87Å; R210-S214 PolarHBondContact O-N 3.42Å; R210-S214 VanDerWaalsContact O-N 3.14Å
211Y72.5Confident74.6Confident52 Ų5274.5 Ų74.520%0.20438%0.375CS..Hα-helixtrans-61.2-45.4176.1-179.8-94.2000111.5L35 L100 F207 L208 W209 L213 S214 K215L35-Y211 HydrophobicContact CB-CD2 4.45Å; L35-Y211 HydrophobicContact CB-CE2 3.79Å; L35-Y211 HydrophobicContact CD2-CE1 4.13Å; L35-Y211 VanDerWaalsContact O-CE2 3.29Å; L35-Y211 WeakPolarHBondContact O-CE2 3.46Å; L35-Y211 VanDerWaalsContact O-CZ 3.26Å; L35-Y211 PolarHBondContact O-OH 3.19Å; L100-Y211 HydrophobicContact CD1-CD2 4.29Å; F207-Y211 WeakPolarHBondContact O-CB 3.42Å; F207-Y211 PolarHBondContact O-N 3.35Å; L208-Y211 PolarHBondContact O-N 3.1Å; W209-Y211 VanDerWaalsContact C-N 3.29Å; W209-Y211 PolarHBondContact O-N 3.3Å; Y211-L213 VanDerWaalsContact C-N 3.29Å; Y211-L213 PolarHBondContact O-N 2.81Å; Y211-S214 PolarHBondContact O-N 2.9Å; Y211-S214 VanDerWaalsContact O-N 3.15Å; Y211-S214 PolarHBondContact O-OG 3.35Å; Y211-K215 HydrophobicContact CE1-CG 4.24Å; Y211-K215 VanDerWaalsContact CZ-CE 3.46Å; Y211-K215 WeakPolarHBondContact OH-CE 3.38Å
212S75.7Confident74Confident60 Ų6076.1 Ų76.142%0.4238%0.378SS..Hα-helixtrans-61.1-36.217768.90000113.2L208 W209 S214 K215L208-S212 PolarHBondContact O-N 3.15Å; W209-S212 PolarHBondContact O-N 3.14Å; W209-S212 PolarHBondContact O-OG 2.68Å; S212-S214 VanDerWaalsContact C-N 3.35Å; S212-K215 PolarHBondContact O-N 3.08Å
213L71.2Confident73.5Confident55 Ų5580.4 Ų80.429%0.28840%0.397SS..Hα-helixtrans-69.1-32.6176.5-72.6-176.4000112.8W209 R210 Y211 K215 L216W209-L213 HydrophobicContact CD2-CD1 4.09Å; W209-L213 HydrophobicContact CD2-CG 4.49Å; W209-L213 HydrophobicContact CE3-CD1 3.97Å; W209-L213 HydrophobicContact CH2-CD1 3.22Å; W209-L213 HydrophobicContact CH2-CG 4.46Å; W209-L213 HydrophobicContact CZ2-CD1 3.35Å; W209-L213 HydrophobicContact CZ2-CG 4.27Å; W209-L213 HydrophobicContact CZ3-CD1 3.52Å; W209-L213 PolarHBondContact O-N 2.85Å; W209-L213 VanDerWaalsContact O-N 3.1Å; R210-L213 PolarHBondContact O-N 2.87Å; Y211-L213 VanDerWaalsContact C-N 3.29Å; Y211-L213 PolarHBondContact O-N 2.81Å; L213-K215 PolarHBondContact O-N 3.18Å; L213-L216 HydrophobicContact CD2-CD1 4.34Å; L213-L216 PolarHBondContact O-N 2.62Å
214S66.1Low73Confident84 Ų8484.5 Ų84.559%0.58741%0.413SS*.THydrogen-bonded Turntrans-71.6-9.2177.973.80000114.2R210 Y211 S212R210-S214 PolarHBondContact O-N 3.42Å; R210-S214 VanDerWaalsContact O-N 3.14Å; Y211-S214 PolarHBondContact O-N 2.9Å; Y211-S214 VanDerWaalsContact O-N 3.15Å; Y211-S214 PolarHBondContact O-OG 3.35Å; S212-S214 VanDerWaalsContact C-N 3.35Å
215K64.5Low72.2Confident137 Ų13788.8 Ų88.860%0.59644%0.435SS*.THydrogen-bonded Turntrans-100.8-6.6179.4-68-65.4-172.7-1790113.6Y211 S212 L213Y211-K215 HydrophobicContact CE1-CG 4.24Å; Y211-K215 VanDerWaalsContact CZ-CE 3.46Å; Y211-K215 WeakPolarHBondContact OH-CE 3.38Å; S212-K215 PolarHBondContact O-N 3.08Å; L213-K215 PolarHBondContact O-N 3.18Å
216L49.7Very low71.4Confident201 Ų20184 Ų84100%1.05243%0.426SS*.  trans-92.30174.1-68169.3000109.9L213L213-L216 HydrophobicContact CD2-CD1 4.34Å; L213-L216 PolarHBondContact O-N 2.62Å

Retrieved 216 of 216 residues in 365.1 ms (Link to these results)

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