A0A3Q0KLD2_SCHMA Loading...

Delta-like protein

Putative Notch ligand involved in the mediation of Notch signaling.

AlphaFold DB , UniProt , Accession A0A3Q0KLD2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 532 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
1M54.6Low59.6Low215 Ų215157.4 Ų157.4100%1.05971%0.705SS**  0-24.90-118.1167.2169.600115T4M1-T4 PolarHBondContact O-OG1 2.97Å; M1-T4 VanDerWaalsContact O-OG1 3.05Å
2H53.7Low60.5Low153 Ų153157.9 Ų157.971%0.70870%0.7SS**  trans-72.2-37.3-178.6-116.2-103.7000115.2T4 I5H2-T4 VanDerWaalsContact C-N 3.35Å; H2-T4 PolarHBondContact O-N 2.9Å; H2-I5 PolarHBondContact O-N 2.94Å
3W52.4Low61.5Low205 Ų205158.4 Ų158.478%0.77770%0.696SS**Hα-helixtrans-64.7-31.2-175.6-79.288000114.8I5 L6 F7W3-I5 VanDerWaalsContact C-N 3.3Å; W3-I5 PolarHBondContact O-N 3.4Å; W3-L6 PolarHBondContact O-N 3Å; W3-F7 PolarHBondContact O-N 3.3Å
4T57.8Low62.2Low97 Ų97158.1 Ų158.160%0.59569%0.689SS**Hα-helixtrans-71.5-21.5179.839.30000113.7M1 H2 K8M1-T4 PolarHBondContact O-OG1 2.97Å; M1-T4 VanDerWaalsContact O-OG1 3.05Å; H2-T4 VanDerWaalsContact C-N 3.35Å; H2-T4 PolarHBondContact O-N 2.9Å; T4-K8 PolarHBondContact O-N 3.06Å
5I60.9Low62.9Low109 Ų109155.5 Ų155.556%0.55967%0.674SS**Hα-helixtrans-79.9-41.3177.6-61.3172.7000110.3H2 W3 K8 R9H2-I5 PolarHBondContact O-N 2.94Å; W3-I5 VanDerWaalsContact C-N 3.3Å; W3-I5 PolarHBondContact O-N 3.4Å; I5-K8 PolarHBondContact O-N 2.92Å; I5-R9 PolarHBondContact O-N 3.42Å; I5-R9 VanDerWaalsContact O-N 3.12Å
6L56.9Low63.4Low105 Ų105154.4 Ų154.455%0.5567%0.666SS.*Hα-helixtrans-62.5-45.5176.1-76.4164.2000111.7W3 K8 R9 F10W3-L6 PolarHBondContact O-N 3Å; L6-K8 PolarHBondContact O-N 2.84Å; L6-R9 PolarHBondContact O-N 3.47Å; L6-F10 PolarHBondContact O-N 2.88Å
7F58.2Low63.6Low151 Ų151149.5 Ų149.566%0.66265%0.649SS**Hα-helixtrans-61-40.5176.6-109.4-87000113.1W3 F10 Y11W3-F7 PolarHBondContact O-N 3.3Å; F7-F10 PolarHBondContact O-N 3.06Å; F7-Y11 WeakPolarHBondContact O-CB 2.97Å; F7-Y11 PolarHBondContact O-N 3.21Å
8K62.4Low63.8Low168 Ų168145.2 Ų145.273%0.7363%0.633SS**Hα-helixtrans-63.1-41.6175.1-83.8-168.9173.1-170.60112.4T4 I5 L6 Y12T4-K8 PolarHBondContact O-N 3.06Å; I5-K8 PolarHBondContact O-N 2.92Å; L6-K8 PolarHBondContact O-N 2.84Å; K8-Y12 PolarHBondContact O-N 3.32Å
9R66.1Low63.9Low197 Ų197139.9 Ų139.974%0.74361%0.614SS**Hα-helixtrans-63.6-44.4175.2-94-175.2167.4-177.9-3.9112I5 L6 Y11 Y12 Y13I5-R9 PolarHBondContact O-N 3.42Å; I5-R9 VanDerWaalsContact O-N 3.12Å; L6-R9 PolarHBondContact O-N 3.47Å; R9-Y11 PolarHBondContact O-N 3.25Å; R9-Y12 PolarHBondContact O-N 3.29Å; R9-Y13 WeakPolarHBondContact O-CB 3.5Å; R9-Y13 PolarHBondContact O-N 3.16Å
10F66Low63.9Low161 Ų161137 Ų13771%0.70660%0.604SS**Hα-helixtrans-61.7-44.1177.6-121.5-88.8000112.1L6 F7 Y13 Y14L6-F10 PolarHBondContact O-N 2.88Å; F7-F10 PolarHBondContact O-N 3.06Å; F10-Y13 PolarHBondContact O-N 2.68Å; F10-Y14 WeakPolarHBondContact O-CB 3.32Å; F10-Y14 PolarHBondContact O-N 2.62Å
11Y66.8Low63.7Low170 Ų170136.4 Ų136.467%0.66761%0.607SS**Hα-helixtrans-67.2-39.6179.5-149.9-87.8000112.4F7 R9 Y15F7-Y11 WeakPolarHBondContact O-CB 2.97Å; F7-Y11 PolarHBondContact O-N 3.21Å; R9-Y11 PolarHBondContact O-N 3.25Å; Y11-Y15 VanDerWaalsContact O-CB 3.23Å; Y11-Y15 WeakPolarHBondContact O-CB 3.49Å; Y11-Y15 PolarHBondContact O-N 3.38Å
12Y70.8Confident64.1Low164 Ų164131 Ų13164%0.64358%0.582SS**Hα-helixtrans-64.4-41.9174.1-124-102.5000111.8K8 R9 Y15 Y16K8-Y12 PolarHBondContact O-N 3.32Å; R9-Y12 PolarHBondContact O-N 3.29Å; Y12-Y15 PolarHBondContact O-N 3.47Å; Y12-Y16 AromaticContact CD1-CD2 3.97Å; Y12-Y16 HydrophobicContact CD1-CD2 3.97Å; Y12-Y16 AromaticContact CD1-CE2 3.85Å; Y12-Y16 HydrophobicContact CD1-CE2 3.85Å; Y12-Y16 HydrophobicContact CE1-CD2 4.36Å; Y12-Y16 AromaticContact CE1-CE2 3.8Å; Y12-Y16 HydrophobicContact CE1-CE2 3.8Å; Y12-Y16 WeakPolarHBondContact O-CB 3.37Å; Y12-Y16 WeakPolarHBondContact O-CD2 3.06Å; Y12-Y16 PolarHBondContact O-N 3.36Å
13Y72.6Confident64.3Low164 Ų164130.2 Ų130.264%0.64358%0.576SS**Hα-helixtrans-67-42178.8-160.7-103000111.9R9 F10 Y16 L17R9-Y13 WeakPolarHBondContact O-CB 3.5Å; R9-Y13 PolarHBondContact O-N 3.16Å; F10-Y13 PolarHBondContact O-N 2.68Å; Y13-Y16 PolarHBondContact O-N 2.73Å; Y13-L17 HydrophobicContact CD1-CD1 3.73Å; Y13-L17 HydrophobicContact CD1-CG 4.32Å; Y13-L17 HydrophobicContact CE1-CD1 3.67Å; Y13-L17 HydrophobicContact CE1-CG 4.25Å; Y13-L17 WeakPolarHBondContact O-CB 3.32Å; Y13-L17 WeakPolarHBondContact O-CG 3.3Å; Y13-L17 PolarHBondContact O-N 2.71Å
14Y72.1Confident64.3Low154 Ų154125.7 Ų125.760%0.60457%0.567SS**Hα-helixtrans-69.3-38.5177-157.4-108.4000112.1F10 L17 I18F10-Y14 WeakPolarHBondContact O-CB 3.32Å; F10-Y14 PolarHBondContact O-N 2.62Å; Y14-L17 PolarHBondContact O-N 3.45Å; Y14-I18 HydrophobicContact CD1-CD1 3.63Å; Y14-I18 HydrophobicContact CD1-CG1 4.41Å; Y14-I18 HydrophobicContact CE1-CD1 3.43Å; Y14-I18 VanDerWaalsContact CE1-CD1 3.43Å; Y14-I18 HydrophobicContact CE1-CG1 4.31Å; Y14-I18 WeakPolarHBondContact O-CB 3.33Å; Y14-I18 WeakPolarHBondContact O-CG1 3.42Å; Y14-I18 PolarHBondContact O-N 2.8Å
15Y71.8Confident64Low120 Ų120126.1 Ų126.147%0.47157%0.572SS.*Hα-helixtrans-63.1-44.1172.1-173-96.8000111.5Y11 Y12 I18 V19Y11-Y15 VanDerWaalsContact O-CB 3.23Å; Y11-Y15 WeakPolarHBondContact O-CB 3.49Å; Y11-Y15 PolarHBondContact O-N 3.38Å; Y12-Y15 PolarHBondContact O-N 3.47Å; Y15-I18 PolarHBondContact O-N 3.49Å; Y15-V19 HydrophobicContact CD1-CG2 3.98Å; Y15-V19 HydrophobicContact CE1-CG2 3.66Å; Y15-V19 HydrophobicContact CE2-CG2 4.36Å; Y15-V19 HydrophobicContact CG-CG2 4.46Å; Y15-V19 WeakPolarHBondContact O-CB 3.28Å; Y15-V19 VanDerWaalsContact O-CG2 3.28Å; Y15-V19 WeakPolarHBondContact O-CG2 3.2Å; Y15-V19 PolarHBondContact O-N 3.39Å
16Y71.8Confident63.6Low137 Ų137127 Ų12754%0.53758%0.582SS.*Hα-helixtrans-61.5-44.5173.3-100.1-92.1000112.1Y12 Y13 I18 V19 I20Y12-Y16 AromaticContact CD1-CD2 3.97Å; Y12-Y16 HydrophobicContact CD1-CD2 3.97Å; Y12-Y16 AromaticContact CD1-CE2 3.85Å; Y12-Y16 HydrophobicContact CD1-CE2 3.85Å; Y12-Y16 HydrophobicContact CE1-CD2 4.36Å; Y12-Y16 AromaticContact CE1-CE2 3.8Å; Y12-Y16 HydrophobicContact CE1-CE2 3.8Å; Y12-Y16 WeakPolarHBondContact O-CB 3.37Å; Y12-Y16 WeakPolarHBondContact O-CD2 3.06Å; Y12-Y16 PolarHBondContact O-N 3.36Å; Y13-Y16 PolarHBondContact O-N 2.73Å; Y16-I18 VanDerWaalsContact C-N 3.35Å; Y16-I18 PolarHBondContact O-N 2.87Å; Y16-V19 PolarHBondContact O-N 2.89Å; Y16-I20 HydrophobicContact CD1-CD1 4.33Å; Y16-I20 WeakPolarHBondContact O-CB 3.45Å; Y16-I20 WeakPolarHBondContact O-CD1 3.24Å; Y16-I20 WeakPolarHBondContact O-CG1 3.5Å; Y16-I20 PolarHBondContact O-N 3.01Å
17L67Low62.9Low71 Ų71132.1 Ų132.137%0.37259%0.594SS.*Hα-helixtrans-61.8-40.5176.5-76.3171.7000112.5Y13 Y14 N21Y13-L17 HydrophobicContact CD1-CD1 3.73Å; Y13-L17 HydrophobicContact CD1-CG 4.32Å; Y13-L17 HydrophobicContact CE1-CD1 3.67Å; Y13-L17 HydrophobicContact CE1-CG 4.25Å; Y13-L17 WeakPolarHBondContact O-CB 3.32Å; Y13-L17 WeakPolarHBondContact O-CG 3.3Å; Y13-L17 PolarHBondContact O-N 2.71Å; Y14-L17 PolarHBondContact O-N 3.45Å; L17-N21 WeakPolarHBondContact O-CB 3.31Å; L17-N21 PolarHBondContact O-N 2.81Å; L17-N21 PolarHBondContact O-ND2 3.12Å
18I66.4Low62.3Low73 Ų73131.8 Ų131.837%0.37460%0.598SS.*Hα-helixtrans-68.4-46.3176.3-73.6175000111Y14 Y15 Y16 I20 N21 I22Y14-I18 HydrophobicContact CD1-CD1 3.63Å; Y14-I18 HydrophobicContact CD1-CG1 4.41Å; Y14-I18 HydrophobicContact CE1-CD1 3.43Å; Y14-I18 VanDerWaalsContact CE1-CD1 3.43Å; Y14-I18 HydrophobicContact CE1-CG1 4.31Å; Y14-I18 WeakPolarHBondContact O-CB 3.33Å; Y14-I18 WeakPolarHBondContact O-CG1 3.42Å; Y14-I18 PolarHBondContact O-N 2.8Å; Y15-I18 PolarHBondContact O-N 3.49Å; Y16-I18 VanDerWaalsContact C-N 3.35Å; Y16-I18 PolarHBondContact O-N 2.87Å; I18-I20 VanDerWaalsContact C-N 3.31Å; I18-I20 PolarHBondContact O-N 3.24Å; I18-N21 CarbonylContact O-C 3.42Å; I18-N21 PolarHBondContact O-N 2.68Å; I18-N21 VanDerWaalsContact O-N 3.16Å; I18-I22 HydrophobicContact CG2-CD1 3.52Å; I18-I22 HydrophobicContact CG2-CG1 4.26Å; I18-I22 WeakPolarHBondContact O-CB 3.03Å; I18-I22 VanDerWaalsContact O-CG1 3.32Å; I18-I22 WeakPolarHBondContact O-CG1 3.25Å; I18-I22 PolarHBondContact O-N 2.04Å
19V65.7Low61.2Low45 Ų45130.9 Ų130.927%0.27360%0.596SS.*Hα-helixtrans-61.9-40.6176.8169.70000110.8Y15 Y16 N21 I22 F23Y15-V19 HydrophobicContact CD1-CG2 3.98Å; Y15-V19 HydrophobicContact CE1-CG2 3.66Å; Y15-V19 HydrophobicContact CE2-CG2 4.36Å; Y15-V19 HydrophobicContact CG-CG2 4.46Å; Y15-V19 WeakPolarHBondContact O-CB 3.28Å; Y15-V19 VanDerWaalsContact O-CG2 3.28Å; Y15-V19 WeakPolarHBondContact O-CG2 3.2Å; Y15-V19 PolarHBondContact O-N 3.39Å; Y16-V19 PolarHBondContact O-N 2.89Å; V19-N21 PolarHBondContact O-N 2.93Å; V19-I22 PolarHBondContact O-N 2.81Å; V19-F23 HydrophobicContact CG1-CD2 3.79Å; V19-F23 HydrophobicContact CG1-CE2 4.32Å; V19-F23 VanDerWaalsContact O-CB 3.32Å; V19-F23 WeakPolarHBondContact O-CB 3.1Å; V19-F23 WeakPolarHBondContact O-CD2 3.22Å; V19-F23 PolarHBondContact O-N 2.91Å
20I64Low59.7Low81 Ų81125.7 Ų125.742%0.41559%0.59SS.*Hα-helixtrans-61.7-43.5173.9-73.1167.7000110.6Y16 I18 L24Y16-I20 HydrophobicContact CD1-CD1 4.33Å; Y16-I20 WeakPolarHBondContact O-CB 3.45Å; Y16-I20 WeakPolarHBondContact O-CD1 3.24Å; Y16-I20 WeakPolarHBondContact O-CG1 3.5Å; Y16-I20 PolarHBondContact O-N 3.01Å; I18-I20 VanDerWaalsContact C-N 3.31Å; I18-I20 PolarHBondContact O-N 3.24Å; I20-L24 HydrophobicContact CB-CD1 4.49Å; I20-L24 HydrophobicContact CG2-CD1 3.62Å; I20-L24 VanDerWaalsContact O-CB 3.32Å; I20-L24 WeakPolarHBondContact O-CB 3.45Å; I20-L24 WeakPolarHBondContact O-CD1 3.29Å; I20-L24 PolarHBondContact O-N 2.93Å
21N60.6Low58.5Low124 Ų124123 Ų12366%0.66359%0.587SS**Hα-helixtrans-75.4-21.3178.2-78.5-82.3000114.7L17 I18 V19L17-N21 WeakPolarHBondContact O-CB 3.31Å; L17-N21 PolarHBondContact O-N 2.81Å; L17-N21 PolarHBondContact O-ND2 3.12Å; I18-N21 CarbonylContact O-C 3.42Å; I18-N21 PolarHBondContact O-N 2.68Å; I18-N21 VanDerWaalsContact O-N 3.16Å; V19-N21 PolarHBondContact O-N 2.93Å
22I62Low57.6Low102 Ų102120.2 Ų120.252%0.52359%0.587SS.*Hα-helixtrans-89.3-31.1176.5-68.5176000111.9I18 V19I18-I22 HydrophobicContact CG2-CD1 3.52Å; I18-I22 HydrophobicContact CG2-CG1 4.26Å; I18-I22 WeakPolarHBondContact O-CB 3.03Å; I18-I22 VanDerWaalsContact O-CG1 3.32Å; I18-I22 WeakPolarHBondContact O-CG1 3.25Å; I18-I22 PolarHBondContact O-N 2.04Å; V19-I22 PolarHBondContact O-N 2.81Å
23F59.2Low56.8Low136 Ų136118 Ų11860%0.59658%0.583SS**Hα-helixtrans-105.9-9-178.1-72.9-88.6000115V19 P25V19-F23 HydrophobicContact CG1-CD2 3.79Å; V19-F23 HydrophobicContact CG1-CE2 4.32Å; V19-F23 VanDerWaalsContact O-CB 3.32Å; V19-F23 WeakPolarHBondContact O-CB 3.1Å; V19-F23 WeakPolarHBondContact O-CD2 3.22Å; V19-F23 PolarHBondContact O-N 2.91Å; F23-P25 VanDerWaalsContact O-CD 3.26Å; F23-P25 WeakPolarHBondContact O-CD 3.09Å
24L51.8Low56Low110 Ų110113.2 Ų113.258%0.57657%0.568SS**SBendtrans-65.4119.3152.5-97.581.3000106.3I20 T26I20-L24 HydrophobicContact CB-CD1 4.49Å; I20-L24 HydrophobicContact CG2-CD1 3.62Å; I20-L24 VanDerWaalsContact O-CB 3.32Å; I20-L24 WeakPolarHBondContact O-CB 3.45Å; I20-L24 WeakPolarHBondContact O-CD1 3.29Å; I20-L24 PolarHBondContact O-N 2.93Å; L24-T26 PolarHBondContact O-N 3.15Å
25P51.7Low56Low107 Ų107110.1 Ų110.170%0.69556%0.562SS**  trans-54.2137.8161.526.2-32.9000106.3F23 R27F23-P25 VanDerWaalsContact O-CD 3.26Å; F23-P25 WeakPolarHBondContact O-CD 3.09Å; P25-R27 VanDerWaalsContact C-N 3.3Å; P25-R27 PolarHBondContact O-N 3.24Å
26T51.7Low56.7Low127 Ų127106.8 Ų106.878%0.77955%0.554SS**  trans-51.8107.3165.4360000105.7L24 I28L24-T26 PolarHBondContact O-N 3.15Å; T26-I28 PolarHBondContact O-N 3.28Å
27R43.4Very low57.7Low213 Ų213101.5 Ų101.580%0.80454%0.536SS*.  trans-74.679-178.5-159-175.5-158.2-171.47.7104.4P25 H29P25-R27 VanDerWaalsContact C-N 3.3Å; P25-R27 PolarHBondContact O-N 3.24Å; R27-H29 VanDerWaalsContact C-N 3.29Å; R27-H29 PolarHBondContact O-N 3.01Å
28I44.5Very low58.9Low144 Ų14498.1 Ų98.174%0.73852%0.519SS*.  trans-47.6109.5163-62.2174.7000102.4T26 S30T26-I28 PolarHBondContact O-N 3.28Å; I28-S30 PolarHBondContact O-N 3.17Å
29H39.2Very low60.2Low148 Ų14894.7 Ų94.769%0.68550%0.501SS*.  trans-70.570.4168.9-114.9-94.6000105.4R27 T31R27-H29 VanDerWaalsContact C-N 3.29Å; R27-H29 PolarHBondContact O-N 3.01Å; H29-T31 PolarHBondContact O-N 2.88Å
30S35.2Very low61.6Low89 Ų8996.7 Ų96.762%0.62250%0.504SS*.  trans-51.599.6137.1175.50000103I28 T32I28-S30 PolarHBondContact O-N 3.17Å; S30-T32 PolarHBondContact O-N 2.63Å
31T41.6Very low63.1Low105 Ų10592.9 Ų92.964%0.64449%0.485SS*.  trans-58.592161.645.50000104.4H29 E33H29-T31 PolarHBondContact O-N 2.88Å; T31-E33 VanDerWaalsContact C-N 3.33Å; T31-E33 PolarHBondContact O-N 2.84Å
32T47Very low64.9Low110 Ų11087.6 Ų87.668%0.67546%0.456SS*.  trans-47.6107.8165.447.90000104.9S30 I34S30-T32 PolarHBondContact O-N 2.63Å; T32-I34 VanDerWaalsContact O-CG1 3.25Å; T32-I34 WeakPolarHBondContact O-CG1 3.37Å; T32-I34 PolarHBondContact O-N 2.84Å
33E53.5Low66.6Low117 Ų11782.8 Ų82.855%0.54743%0.431SS..  trans-57.5113.2-176.4-75-157.6111.100106.2T31 N35 S176T31-E33 VanDerWaalsContact C-N 3.33Å; T31-E33 PolarHBondContact O-N 2.84Å; E33-N35 PolarHBondContact O-N 2.9Å; E33-S176 WeakPolarHBondContact OE1-CB 3.33Å; E33-S176 PolarHBondContact OE1-OG 2.67Å
34I55.3Low68.4Low65 Ų6577.1 Ų77.133%0.33341%0.407SS..  trans-7887.8-168.6-43.5-178.1000105.2T32 V36T32-I34 VanDerWaalsContact O-CG1 3.25Å; T32-I34 WeakPolarHBondContact O-CG1 3.37Å; T32-I34 PolarHBondContact O-N 2.84Å; I34-V36 HydrophobicContact CB-CG2 4.34Å; I34-V36 HydrophobicContact CG2-CB 4.21Å; I34-V36 HydrophobicContact CG2-CG1 3.93Å; I34-V36 HydrophobicContact CG2-CG2 3.4Å; I34-V36 PolarHBondContact O-N 2.78Å
35N72.3Confident70.6Confident88 Ų8871.9 Ų71.947%0.47138%0.38SS..  trans-71.751.7177.9-71.9-28.2000110.5E33 Y178E33-N35 PolarHBondContact O-N 2.9Å; N35-Y178 PolarHBondContact O-OH 3.21Å
36V88Confident72.8Confident51 Ų5169.9 Ų69.931%0.30936%0.363SS..SBendtrans-121.6145.7174.2-55.40000108.6I34 N110 N175 Y178I34-V36 HydrophobicContact CB-CG2 4.34Å; I34-V36 HydrophobicContact CG2-CB 4.21Å; I34-V36 HydrophobicContact CG2-CG1 3.93Å; I34-V36 HydrophobicContact CG2-CG2 3.4Å; I34-V36 PolarHBondContact O-N 2.78Å; V36-N110 HydrophobicContact CG2-CB 3.71Å; V36-N175 PolarHBondContact O-ND2 3.15Å; V36-Y178 VanDerWaalsContact C-CZ 3.44Å; V36-Y178 VanDerWaalsContact O-CE2 3.27Å; V36-Y178 WeakPolarHBondContact O-CE2 3.24Å
37P91.5Very high75Confident26 Ų2663.9 Ų63.917%0.16933%0.326CS..SBendtrans-60.7158.3177.827.6-36.4000111.3N110 E111 R112 Y178 C183P37-N110 CarbonylContact O-C 3.52Å; P37-N110 VanDerWaalsContact O-C 3.25Å; P37-E111 CarbonylContact C-O 3.54Å; P37-E111 CarbonylContact O-C 3.38Å; P37-E111 PolarHBondContact O-N 2.8Å; P37-E111 VanDerWaalsContact O-N 3.09Å; P37-R112 HydrophobicContact CB-CG 3.84Å; P37-R112 HydrophobicContact CG-CG 3.58Å; P37-Y178 HydrophobicContact CB-CD1 4.21Å; P37-Y178 HydrophobicContact CB-CE1 3.81Å; P37-C183 WeakPolarHBondContact CA-O 3.1Å
38G92.6Very high77.5Confident0 Ų056 Ų560%030%0.302CS..  trans110.3-163.5-176.300000112.9I109 E111 N175 C183G38-I109 CarbonylContact C-O 3.55Å; G38-I109 WeakPolarHBondContact CA-O 3.27Å; G38-E111 WeakPolarHBondContact CA-O 3.42Å; G38-E111 PolarHBondContact N-O 2.82Å; G38-N175 PolarHBondContact O-N 3.29Å; G38-C183 PolarHBondContact N-O 3.48Å; G38-C183 WeakPolarHBondContact O-CB 3.03Å
39G94.1Very high79.9Confident0 Ų049.1 Ų49.10%027%0.267CS..EExtended strand (participates in β ladder)trans-178.6-161.1-16800000114I109 T173G39-I109 PolarHBondContact N-O 2.87Å; G39-I109 PolarHBondContact O-N 2.88Å; G39-T173 CarbonylContact C-O 3.48Å; G39-T173 VanDerWaalsContact CA-O 3.22Å; G39-T173 WeakPolarHBondContact CA-O 3.16Å
40Y94.4Very high82.5Confident87 Ų8745.4 Ų45.434%0.34126%0.256SS..EExtended strand (participates in β ladder)trans-122.3122.3-172.2178.6-102.6000109E42 S106 K108 T173Y40-E42 HydrophobicContact CD1-CB 4.38Å; Y40-E42 HydrophobicContact CE1-CB 4.02Å; Y40-S106 WeakPolarHBondContact OH-CB 3.5Å; Y40-S106 PolarHBondContact OH-OG 3.09Å; Y40-S106 VanDerWaalsContact OH-OG 3.06Å; Y40-K108 HydrophobicContact CD2-CB 4.2Å; Y40-T173 PolarHBondContact N-O 3.35Å; Y40-T173 PolarHBondContact O-N 2.77Å
41F96.5Very high85.2Confident1 Ų145.7 Ų45.70%0.00425%0.247CC..EExtended strand (participates in β ladder)trans-92.3126.9172.4-65.8-90.1000108.6L75 F88 S106 N107 I109 L113 Y117 Y142 I170 R171 L172F41-L75 HydrophobicContact CD1-CD2 4.19Å; F41-L75 HydrophobicContact CE1-CD2 4.06Å; F41-L75 HydrophobicContact CG-CD2 4.47Å; F41-L75 HydrophobicContact CZ-CD2 4.25Å; F41-F88 HydrophobicContact CB-CE1 4.41Å; F41-F88 HydrophobicContact CD2-CE1 4.15Å; F41-F88 HydrophobicContact CG-CE1 4.33Å; F41-S106 CarbonylContact O-C 3.52Å; F41-S106 VanDerWaalsContact O-CA 3.24Å; F41-S106 WeakPolarHBondContact O-CA 3.34Å; F41-N107 PolarHBondContact N-O 3.35Å; F41-N107 PolarHBondContact O-N 2.81Å; F41-I109 HydrophobicContact CD2-CG1 4.07Å; F41-I109 HydrophobicContact CE2-CB 4.27Å; F41-I109 HydrophobicContact CE2-CG1 3.95Å; F41-L113 HydrophobicContact CE2-CD1 4.1Å; F41-L113 HydrophobicContact CE2-CD2 4.02Å; F41-L113 HydrophobicContact CZ-CD1 3.91Å; F41-L113 HydrophobicContact CZ-CD2 4.18Å; F41-Y117 HydrophobicContact CE1-CD1 4.47Å; F41-Y117 AromaticContact CE1-CE1 3.91Å; F41-Y117 HydrophobicContact CE1-CE1 3.91Å; F41-Y117 HydrophobicContact CZ-CD1 4.38Å; F41-Y117 AromaticContact CZ-CE1 3.55Å; F41-Y117 HydrophobicContact CZ-CE1 3.55Å; F41-Y117 AromaticContact CZ-CZ 3.85Å; F41-Y142 HydrophobicContact CD1-CE1 4.33Å; F41-Y142 HydrophobicContact CE1-CE1 4.05Å; F41-I170 HydrophobicContact CD1-CD1 4Å; F41-I170 HydrophobicContact CD1-CG1 4.39Å; F41-R171 WeakPolarHBondContact CA-O 3.5Å; F41-L172 HydrophobicContact CD1-CB 4.47Å; F41-L172 HydrophobicContact CD1-CD1 4.2Å; F41-L172 HydrophobicContact CD2-CD1 4.44Å; F41-L172 HydrophobicContact CE1-CB 4.39Å; F41-L172 HydrophobicContact CE1-CD1 3.94Å; F41-L172 HydrophobicContact CE1-CD2 4.45Å; F41-L172 HydrophobicContact CE1-CG 4.49Å; F41-L172 HydrophobicContact CE2-CD1 4.17Å; F41-L172 HydrophobicContact CG-CD1 4.46Å; F41-L172 HydrophobicContact CZ-CD1 3.92Å
42E97.1Very high87.6Confident14 Ų1440.9 Ų40.97%0.06522%0.218CC..EExtended strand (participates in β ladder)trans-117.3120.2172.4-176.2163.9117.800108.8Y40 K104 F150 I170 R171Y40-E42 HydrophobicContact CD1-CB 4.38Å; Y40-E42 HydrophobicContact CE1-CB 4.02Å; E42-K104 HydrophobicContact CG-CD 4.32Å; E42-K104 HydrophobicContact CG-CG 4.37Å; E42-K104 IonicContact OE1-NZ 3.66Å; E42-K104 PolarHBondContact OE1-NZ 3.18Å; E42-K104 WeakPolarHBondContact OE2-CE 3.5Å; E42-K104 IonicContact OE2-NZ 2.67Å; E42-K104 PolarHBondContact OE2-NZ 2.83Å; E42-F150 HydrophobicContact CG-CE1 4.27Å; E42-F150 HydrophobicContact CG-CZ 3.97Å; E42-F150 WeakPolarHBondContact OE1-CZ 3.09Å; E42-I170 CarbonylContact O-C 3.59Å; E42-I170 WeakPolarHBondContact O-CA 3.48Å; E42-R171 HydrophobicContact CB-CB 4.5Å; E42-R171 PolarHBondContact N-O 2.96Å; E42-R171 PolarHBondContact O-N 2.67Å; E42-R171 IonicContact OE1-CZ 3.06Å; E42-R171 IonicContact OE1-NE 2.7Å; E42-R171 IonicContact OE1-NH2 3.84Å; E42-R171 PolarHBondContact OE1-NH2 3.42Å; E42-R171 IonicContact OE2-NH2 2.85Å
43I97.6Very high89.8Confident1 Ų136.1 Ų36.11%0.00519%0.188CC..EExtended strand (participates in β ladder)trans-124.4126.2-169.1-62.6172.2000108.4I45 L73 F88 K104 V105 L168 S169 I170I43-I45 HydrophobicContact CG2-CG1 4.17Å; I43-L73 HydrophobicContact CB-CD2 4.29Å; I43-L73 HydrophobicContact CD1-CD2 3.69Å; I43-L73 HydrophobicContact CG2-CD2 3.95Å; I43-F88 HydrophobicContact CD1-CE2 4.48Å; I43-F88 HydrophobicContact CD1-CZ 3.92Å; I43-K104 CarbonylContact O-C 3.4Å; I43-K104 WeakPolarHBondContact O-CA 3.46Å; I43-V105 PolarHBondContact N-O 2.89Å; I43-V105 PolarHBondContact O-N 3.22Å; I43-V105 VanDerWaalsContact O-O 3.1Å; I43-L168 HydrophobicContact CG2-CD1 3.87Å; I43-L168 HydrophobicContact CG2-CD2 4.07Å; I43-L168 HydrophobicContact CG2-CG 3.88Å; I43-S169 WeakPolarHBondContact CA-O 3.46Å; I43-I170 HydrophobicContact CD1-CD1 3.63Å; I43-I170 HydrophobicContact CD1-CG1 4.22Å; I43-I170 HydrophobicContact CG1-CB 4.13Å; I43-I170 HydrophobicContact CG1-CD1 3.65Å; I43-I170 HydrophobicContact CG1-CG1 3.65Å
44I97.8Very high91.7Very high16 Ų1630.5 Ų30.58%0.08216%0.162CC..EExtended strand (participates in β ladder)trans-112.9125.9179-63.3-177.1000107.5R102 L103 F150 L168 S169I44-R102 HydrophobicContact CG2-CG 3.99Å; I44-L103 WeakPolarHBondContact CA-O 3.17Å; I44-F150 HydrophobicContact CD1-CD1 4.45Å; I44-F150 HydrophobicContact CD1-CE1 3.67Å; I44-F150 HydrophobicContact CD1-CE2 4.13Å; I44-F150 HydrophobicContact CD1-CZ 3.46Å; I44-F150 VanDerWaalsContact CD1-CZ 3.46Å; I44-F150 HydrophobicContact CG1-CE1 3.82Å; I44-F150 HydrophobicContact CG1-CZ 4.01Å; I44-L168 CarbonylContact O-C 3.57Å; I44-L168 WeakPolarHBondContact O-CA 3.48Å; I44-S169 PolarHBondContact N-O 3.33Å; I44-S169 PolarHBondContact O-N 2.78Å
45I97.7Very high93.4Very high0 Ų033.1 Ų33.10%017%0.169CC..EExtended strand (participates in β ladder)trans-116.3128179.2-52173000107.6I43 M71 R102 L103 L121 L166 G167 L168I43-I45 HydrophobicContact CG2-CG1 4.17Å; I45-M71 HydrophobicContact CD1-SD 3.95Å; I45-M71 HydrophobicContact CG2-CE 4.14Å; I45-M71 HydrophobicContact CG2-SD 3.89Å; I45-R102 CarbonylContact O-C 3.57Å; I45-R102 VanDerWaalsContact O-CA 3.3Å; I45-R102 WeakPolarHBondContact O-CA 3.49Å; I45-L103 PolarHBondContact N-O 2.89Å; I45-L103 PolarHBondContact O-N 2.93Å; I45-L121 HydrophobicContact CD1-CD1 3.99Å; I45-L121 HydrophobicContact CD1-CD2 4Å; I45-L121 HydrophobicContact CG1-CD2 4.45Å; I45-L121 HydrophobicContact CG2-CD2 4.03Å; I45-L166 HydrophobicContact CG2-CD1 3.85Å; I45-G167 CarbonylContact C-O 3.56Å; I45-G167 WeakPolarHBondContact CA-O 3.42Å; I45-L168 HydrophobicContact CG1-CD1 4.12Å; I45-L168 HydrophobicContact CG1-CG 4.46Å
46N97.6Very high94.1Very high65 Ų6531.6 Ų31.635%0.34816%0.16SC..EExtended strand (participates in β ladder)trans-108.7123.6170-54.4-45.4000107.5R102 L166 G167N46-R102 VanDerWaalsContact OD1-CD 3.31Å; N46-R102 WeakPolarHBondContact OD1-CD 3.42Å; N46-R102 VanDerWaalsContact OD1-CG 3.25Å; N46-R102 WeakPolarHBondContact OD1-CG 3.17Å; N46-L166 WeakPolarHBondContact O-CA 3.32Å; N46-G167 PolarHBondContact N-O 3.28Å; N46-G167 PolarHBondContact O-N 3.4Å
47Y97.4Very high94Very high2 Ų230.5 Ų30.51%0.00816%0.159CC..EExtended strand (participates in β ladder)trans-118.4137.6-179.6168.8-89.8000110.1N49 V69 M71 N100 F101 V123 I135 F164 L166Y47-N49 HydrophobicContact CE1-CB 3.77Å; Y47-N49 HydrophobicContact CE2-CB 4.12Å; Y47-N49 VanDerWaalsContact CZ-CB 3.4Å; Y47-N49 WeakPolarHBondContact OH-CB 3.41Å; Y47-N49 PolarHBondContact OH-ND2 3.25Å; Y47-N49 VanDerWaalsContact OH-ND2 3.15Å; Y47-V69 HydrophobicContact CE1-CG1 4.48Å; Y47-V69 HydrophobicContact CE1-CG2 3.84Å; Y47-V69 HydrophobicContact CE2-CG1 4.19Å; Y47-V69 WeakPolarHBondContact OH-CG2 3.47Å; Y47-M71 HydrophobicContact CD2-CE 3.79Å; Y47-M71 HydrophobicContact CG-CE 4.03Å; Y47-N100 WeakPolarHBondContact O-CA 3.19Å; Y47-N100 WeakPolarHBondContact O-CB 3.2Å; Y47-F101 AromaticContact CD1-CD1 3.53Å; Y47-F101 HydrophobicContact CD1-CD1 3.53Å; Y47-F101 AromaticContact CD1-CE1 3.23Å; Y47-F101 HydrophobicContact CD1-CE1 3.23Å; Y47-F101 HydrophobicContact CD1-CZ 4.06Å; Y47-F101 HydrophobicContact CE1-CD1 4.24Å; Y47-F101 AromaticContact CE1-CE1 3.78Å; Y47-F101 HydrophobicContact CE1-CE1 3.78Å; Y47-F101 HydrophobicContact CG-CD1 4.18Å; Y47-F101 AromaticContact CG-CE1 3.67Å; Y47-F101 HydrophobicContact CG-CE1 3.67Å; Y47-F101 HydrophobicContact CG-CZ 4.02Å; Y47-F101 PolarHBondContact N-O 3.15Å; Y47-F101 PolarHBondContact O-N 3.26Å; Y47-V123 HydrophobicContact CD2-CG1 4.16Å; Y47-V123 HydrophobicContact CE2-CG1 3.8Å; Y47-I135 HydrophobicContact CE2-CG2 4.34Å; Y47-F164 HydrophobicContact CD2-CE2 4.25Å; Y47-F164 AromaticContact CE2-CE2 3.7Å; Y47-F164 HydrophobicContact CE2-CE2 3.7Å; Y47-F164 HydrophobicContact CE2-CZ 4.3Å; Y47-L166 HydrophobicContact CD2-CD1 4.2Å
48T96.9Very high93.9Very high47 Ų4735.6 Ų35.629%0.28818%0.179SC..EExtended strand (participates in β ladder)trans-141.3123.5170.9-39.60000109.1A99 N100 F164 S165T48-A99 CarbonylContact C-O 3.56Å; T48-A99 WeakPolarHBondContact CA-O 3.36Å; T48-N100 HydrophobicContact CG2-CB 4.12Å; T48-F164 CarbonylContact O-C 3.54Å; T48-F164 WeakPolarHBondContact O-CA 3.37Å; T48-F164 WeakPolarHBondContact O-CD2 3.31Å; T48-S165 WeakPolarHBondContact CB-OG 3.38Å; T48-S165 PolarHBondContact N-O 2.9Å; T48-S165 PolarHBondContact O-N 3.5Å; T48-S165 PolarHBondContact OG1-OG 3.02Å
49N95.4Very high93.8Very high0 Ų041.5 Ų41.50%020%0.202CC..  trans-14282.7172.2-175.50.7000107.6Y47 E51 S52 T53 A99 F164Y47-N49 HydrophobicContact CE1-CB 3.77Å; Y47-N49 HydrophobicContact CE2-CB 4.12Å; Y47-N49 VanDerWaalsContact CZ-CB 3.4Å; Y47-N49 WeakPolarHBondContact OH-CB 3.41Å; Y47-N49 PolarHBondContact OH-ND2 3.25Å; Y47-N49 VanDerWaalsContact OH-ND2 3.15Å; N49-E51 VanDerWaalsContact C-N 3.29Å; N49-E51 PolarHBondContact O-N 3.2Å; N49-S52 PolarHBondContact O-N 3.07Å; N49-S52 PolarHBondContact OD1-N 2.91Å; N49-T53 PolarHBondContact ND2-N 2.63Å; N49-T53 PolarHBondContact ND2-O 2.82Å; N49-T53 PolarHBondContact OD1-N 3.07Å; N49-A99 CarbonylContact C-O 3.54Å; N49-A99 PolarHBondContact N-O 3.32Å; N49-F164 HydrophobicContact CB-CD2 3.78Å; N49-F164 HydrophobicContact CB-CE2 4.16Å
50P93.4Very high93.5Very high70 Ų7042.1 Ų42.146%0.45521%0.206SC..THydrogen-bonded Turntrans-79.3-15.1-170.633.8-34.2000113S163P50-S163 WeakPolarHBondContact CD-O 3.4Å; P50-S163 WeakPolarHBondContact CD-OG 3.36Å; P50-S163 WeakPolarHBondContact CG-OG 3Å
51E91.4Very high92.9Very high95 Ų9540.3 Ų40.344%0.44420%0.203SC..THydrogen-bonded Turntrans-93.4-6.9175.3-74.6161.3-139.800112.9N49 T53 Y59 S161 S163N49-E51 VanDerWaalsContact C-N 3.29Å; N49-E51 PolarHBondContact O-N 3.2Å; E51-T53 VanDerWaalsContact C-N 3.29Å; E51-T53 HydrophobicContact CB-CG2 4.36Å; E51-T53 PolarHBondContact O-N 3.43Å; E51-Y59 WeakPolarHBondContact O-CD1 3.25Å; E51-Y59 WeakPolarHBondContact O-CE1 3.35Å; E51-S161 PolarHBondContact OE1-OG 2.96Å; E51-S161 VanDerWaalsContact OE2-CB 3.24Å; E51-S161 WeakPolarHBondContact OE2-CB 3.02Å; E51-S161 PolarHBondContact OE2-OG 2.74Å; E51-S163 VanDerWaalsContact CD-OG 3.25Å; E51-S163 WeakPolarHBondContact OE1-CB 3.25Å; E51-S163 PolarHBondContact OE1-OG 2.97Å
52S92.9Very high91.7Very high4 Ų450.4 Ų50.43%0.02824%0.241CC..  trans54.543.6178.6-50.30000113.1N49 Y59 C60 H65 K66N49-S52 PolarHBondContact O-N 3.07Å; N49-S52 PolarHBondContact OD1-N 2.91Å; S52-Y59 WeakPolarHBondContact O-CA 3.42Å; S52-C60 PolarHBondContact O-N 2.94Å; S52-H65 WeakPolarHBondContact CB-O 3.42Å; S52-H65 PolarHBondContact OG-O 3.44Å; S52-K66 WeakPolarHBondContact OG-CA 2.99Å
53T92.3Very high90.3Very high9 Ų958 Ų586%0.05528%0.276CS..BIsolated β-bridgetrans-107.7156.9-178.946.90000112.4N49 E51 F58 Y59 H159N49-T53 PolarHBondContact ND2-N 2.63Å; N49-T53 PolarHBondContact ND2-O 2.82Å; N49-T53 PolarHBondContact OD1-N 3.07Å; E51-T53 VanDerWaalsContact C-N 3.29Å; E51-T53 HydrophobicContact CB-CG2 4.36Å; E51-T53 PolarHBondContact O-N 3.43Å; T53-F58 CarbonylContact C-O 3.49Å; T53-F58 WeakPolarHBondContact CA-O 3.37Å; T53-F58 WeakPolarHBondContact CB-O 3.38Å; T53-Y59 HydrophobicContact CG2-CD1 3.99Å; T53-Y59 HydrophobicContact CG2-CE1 4.11Å; T53-H159 PolarHBondContact O-NE2 3.39Å; T53-H159 PolarHBondContact OG1-CE1 3.46Å
54T92.6Very high88.8Confident0 Ų062.7 Ų62.70%030%0.301CS..  trans-90.5176.7172.660.80000111N56 G57 F58 D133 L134T54-N56 PolarHBondContact O-N 2.85Å; T54-N56 PolarHBondContact OG1-OD1 2.91Å; T54-G57 PolarHBondContact O-N 2.87Å; T54-F58 PolarHBondContact N-O 2.77Å; T54-F58 PolarHBondContact OG1-O 2.94Å; T54-D133 HydrophobicContact CG2-CB 3.98Å; T54-L134 WeakPolarHBondContact CB-O 3.43Å
55Y91.9Very high87.4Confident119 Ų11967.6 Ų67.647%0.46732%0.323SS..THydrogen-bonded Turntrans-55.9-24.6-17478.2-84.9000114.6L134 I135Y55-L134 HydrophobicContact CD1-CB 4.2Å; Y55-L134 HydrophobicContact CD1-CD2 4.2Å; Y55-L134 HydrophobicContact CD1-CG 4.29Å; Y55-L134 WeakPolarHBondContact CD1-O 3.27Å; Y55-L134 HydrophobicContact CE1-CB 4.38Å; Y55-L134 HydrophobicContact CE1-CD2 4.36Å; Y55-L134 PolarHBondContact N-O 2.04Å; Y55-I135 WeakPolarHBondContact CA-O 3.22Å; Y55-I135 VanDerWaalsContact CB-O 3.3Å; Y55-I135 WeakPolarHBondContact CB-O 3.15Å; Y55-I135 PolarHBondContact N-O 2.92Å
56N87.1Confident86.7Confident56 Ų5671.6 Ų71.630%0.29934%0.34SS..THydrogen-bonded Turntrans-100.8-5.9-176.962.331.2000113.7T54 F58T54-N56 PolarHBondContact O-N 2.85Å; T54-N56 PolarHBondContact OG1-OD1 2.91Å; N56-F58 VanDerWaalsContact CG-CD2 3.47Å; N56-F58 WeakPolarHBondContact OD1-CD2 3.08Å; N56-F58 WeakPolarHBondContact OD1-CG 3.4Å; N56-F58 PolarHBondContact OD1-N 2.83Å
57G86.4Confident86.4Confident28 Ų2868.5 Ų68.529%0.28932%0.324SS..SBendtrans953.6176.400000116.4T54 I160T54-G57 PolarHBondContact O-N 2.87Å; G57-I160 VanDerWaalsContact CA-CG2 3.45Å
58F88.8Confident86.2Confident134 Ų13470.6 Ų70.659%0.58834%0.335SS*.  trans-70.7149.6164.6-59.1-53000110.2T53 T54 N56T53-F58 CarbonylContact C-O 3.49Å; T53-F58 WeakPolarHBondContact CA-O 3.37Å; T53-F58 WeakPolarHBondContact CB-O 3.38Å; T54-F58 PolarHBondContact N-O 2.77Å; T54-F58 PolarHBondContact OG1-O 2.94Å; N56-F58 VanDerWaalsContact CG-CD2 3.47Å; N56-F58 WeakPolarHBondContact OD1-CD2 3.08Å; N56-F58 WeakPolarHBondContact OD1-CG 3.4Å; N56-F58 PolarHBondContact OD1-N 2.83Å
59Y89.8Confident86.1Confident124 Ų12468.4 Ų68.449%0.48632%0.322SS..BIsolated β-bridgetrans-69.9146169.8-64.9-72.2000109.7E51 S52 T53E51-Y59 WeakPolarHBondContact O-CD1 3.25Å; E51-Y59 WeakPolarHBondContact O-CE1 3.35Å; S52-Y59 WeakPolarHBondContact O-CA 3.42Å; T53-Y59 HydrophobicContact CG2-CD1 3.99Å; T53-Y59 HydrophobicContact CG2-CE1 4.11Å
60C87.6Confident86.2Confident12 Ų1269 Ų698%0.08132%0.324CS..SBendtrans-55.4-87.7165.6-68.30000110.1S52 K66 C67 D125S52-C60 PolarHBondContact O-N 2.94Å; C60-K66 WeakPolarHBondContact CB-O 3.37Å; C60-C67 HydrophobicContact CB-CB 3.69Å; C60-C67 WeakPolarHBondContact CB-SG 3.36Å; C60-C67 WeakPolarHBondContact SG-CB 3.42Å; C60-C67 CovalentContact SG-SG 2.04Å; C60-C67 PolarHBondContact SG-SG 2.85Å; C60-D125 WeakPolarHBondContact CA-OD2 3.46Å; C60-D125 WeakPolarHBondContact CB-OD2 3.28Å
61D82Confident86.4Confident49 Ų4965.7 Ų65.726%0.26230%0.303SS..  trans-87.8123.3173-85.8-53.9000114.1H63 L64 H65 K66D61-H63 PolarHBondContact O-N 3.03Å; D61-L64 HydrophobicContact CB-CB 4.07Å; D61-H65 PolarHBondContact O-N 3.36Å; D61-K66 WeakPolarHBondContact CB-O 3.27Å; D61-K66 PolarHBondContact N-O 3.46Å; D61-K66 VanDerWaalsContact N-O 3.15Å
62W71.7Confident86.6Confident213 Ų21361.8 Ų61.881%0.80729%0.285SS*.THydrogen-bonded Turntrans-66.3-13172.6-136.4-60.3000114.2
63H68.7Low86.9Confident173 Ų17361.6 Ų61.680%0.80128%0.283SS*.THydrogen-bonded Turntrans-117-23.3-174.4-71.5-20.6000114.9D61D61-H63 PolarHBondContact O-N 3.03Å
64L65.3Low87.1Confident101 Ų10161.4 Ų61.453%0.52928%0.282SS..THydrogen-bonded Turntrans-114.4-11.8-176.4-65.7172.5000113.6D61 K66D61-L64 HydrophobicContact CB-CB 4.07Å; L64-K66 PolarHBondContact O-N 3.1Å
65H68.6Low87.2Confident118 Ų11861.4 Ų61.455%0.54628%0.282SS..SBendtrans53.435.2-176.7-64.1-60.6000113.4S52 D61S52-H65 WeakPolarHBondContact CB-O 3.42Å; S52-H65 PolarHBondContact OG-O 3.44Å; D61-H65 PolarHBondContact O-N 3.36Å
66K83.4Confident87.3Confident84 Ų8457.4 Ų57.437%0.36527%0.266SS..SBendtrans-142.3173.5177.6-64.8-160.8-166.71670110.3S52 C60 D61 L64 D97S52-K66 WeakPolarHBondContact OG-CA 2.99Å; C60-K66 WeakPolarHBondContact CB-O 3.37Å; D61-K66 WeakPolarHBondContact CB-O 3.27Å; D61-K66 PolarHBondContact N-O 3.46Å; D61-K66 VanDerWaalsContact N-O 3.15Å; L64-K66 PolarHBondContact O-N 3.1Å; K66-D97 HydrophobicContact CD-CB 4.02Å; K66-D97 WeakPolarHBondContact CD-O 3.48Å; K66-D97 PolarHBondContact NZ-O 2.85Å
67C91.3Very high87.6Confident0 Ų057 Ų570%026%0.262CS..  trans-122.5142.1178.8-470000109.5C60 V69 D97 T98 D125 I135C60-C67 HydrophobicContact CB-CB 3.69Å; C60-C67 WeakPolarHBondContact CB-SG 3.36Å; C60-C67 WeakPolarHBondContact SG-CB 3.42Å; C60-C67 CovalentContact SG-SG 2.04Å; C60-C67 PolarHBondContact SG-SG 2.85Å; C67-V69 HydrophobicContact CB-CG2 3.6Å; C67-V69 PolarHBondContact O-N 2.87Å; C67-D97 PolarHBondContact O-N 3.04Å; C67-T98 PolarHBondContact O-N 2.96Å; C67-T98 VanDerWaalsContact O-N 3.1Å; C67-D125 VanDerWaalsContact C-OD1 3.31Å; C67-D125 WeakPolarHBondContact CA-OD1 3.28Å; C67-D125 VanDerWaalsContact CB-OD1 3.24Å; C67-D125 WeakPolarHBondContact CB-OD1 3.47Å; C67-I135 HydrophobicContact CB-CD1 3.97Å
68D93Very high87.7Confident47 Ų4757.8 Ų57.825%0.25126%0.259SS..  trans-91.675.9171.7-82.72.6000109.4Y70 S94 A96 D97 D125 E126D68-Y70 PolarHBondContact O-N 2.94Å; D68-S94 PolarHBondContact O-OG 2.72Å; D68-S94 VanDerWaalsContact O-OG 3.07Å; D68-A96 WeakPolarHBondContact OD1-CA 3.12Å; D68-A96 WeakPolarHBondContact OD1-CB 3.41Å; D68-D97 PolarHBondContact OD1-N 3.47Å; D68-D125 PolarHBondContact N-OD1 3.49Å; D68-E126 HydrophobicContact CB-CB 4.19Å; D68-E126 WeakPolarHBondContact O-CB 3.31Å; D68-E126 PolarHBondContact O-N 2.9Å
69V95.3Very high87.2Confident1 Ų154.1 Ų54.11%0.00625%0.247CC..EExtended strand (participates in β ladder)trans-78.7123.8-160.9-173.10000112.8Y47 C67 M71 S94 M95 T98 F101 V123 Y124 I135Y47-V69 HydrophobicContact CE1-CG1 4.48Å; Y47-V69 HydrophobicContact CE1-CG2 3.84Å; Y47-V69 HydrophobicContact CE2-CG1 4.19Å; Y47-V69 WeakPolarHBondContact OH-CG2 3.47Å; C67-V69 HydrophobicContact CB-CG2 3.6Å; C67-V69 PolarHBondContact O-N 2.87Å; V69-M71 HydrophobicContact CG1-CE 4.29Å; V69-S94 CarbonylContact O-C 3.6Å; V69-S94 WeakPolarHBondContact O-CA 3.48Å; V69-M95 PolarHBondContact N-O 2.96Å; V69-M95 PolarHBondContact O-N 2.9Å; V69-T98 HydrophobicContact CB-CG2 4.1Å; V69-T98 HydrophobicContact CG2-CG2 3.81Å; V69-F101 HydrophobicContact CB-CE1 3.76Å; V69-F101 HydrophobicContact CB-CZ 4.04Å; V69-F101 HydrophobicContact CG1-CE1 3.83Å; V69-F101 HydrophobicContact CG1-CZ 3.74Å; V69-F101 HydrophobicContact CG2-CE1 4.19Å; V69-V123 HydrophobicContact CG1-CG1 3.59Å; V69-Y124 WeakPolarHBondContact CA-O 3.25Å; V69-I135 HydrophobicContact CG1-CD1 4.42Å; V69-I135 HydrophobicContact CG2-CD1 4.03Å
70Y96.4Very high86.2Confident13 Ų1358 Ų585%0.05127%0.267CS..EExtended strand (participates in β ladder)trans-121.5161.9161.978.2-86.2000112.2D68 I72 K91 Y124 E126 H132D68-Y70 PolarHBondContact O-N 2.94Å; Y70-I72 HydrophobicContact CD2-CG1 4.37Å; Y70-I72 HydrophobicContact CE2-CD1 4.17Å; Y70-I72 HydrophobicContact CE2-CG1 4.08Å; Y70-K91 HydrophobicContact CD2-CD 3.85Å; Y70-K91 HydrophobicContact CD2-CG 3.96Å; Y70-K91 HydrophobicContact CE2-CD 3.91Å; Y70-K91 HydrophobicContact CE2-CG 4.39Å; Y70-Y124 HydrophobicContact CD2-CD2 4.43Å; Y70-Y124 HydrophobicContact CE1-CG 4.18Å; Y70-Y124 AromaticContact CE2-CD2 3.7Å; Y70-Y124 HydrophobicContact CE2-CD2 3.7Å; Y70-Y124 HydrophobicContact CE2-CG 4.09Å; Y70-Y124 VanDerWaalsContact CZ-CB 3.41Å; Y70-Y124 AromaticContact CZ-CD2 3.81Å; Y70-Y124 AromaticContact CZ-CG 3.72Å; Y70-Y124 PolarHBondContact N-O 3.49Å; Y70-Y124 PolarHBondContact O-N 3.37Å; Y70-E126 HydrophobicContact CD1-CB 3.82Å; Y70-E126 HydrophobicContact CD1-CG 4.17Å; Y70-E126 HydrophobicContact CE1-CB 4.12Å; Y70-E126 HydrophobicContact CE1-CG 4.23Å; Y70-H132 HydrophobicContact CE1-CB 4.1Å; Y70-H132 AromaticContact CE1-CG 3.94Å; Y70-H132 WeakPolarHBondContact OH-CB 2.79Å; Y70-H132 PolarHBondContact OH-CD2 3.06Å; Y70-H132 VanDerWaalsContact OH-CD2 3.25Å
71M97Very high85.3Confident0 Ų064 Ų640%030%0.298CS..EExtended strand (participates in β ladder)trans-129.5148.7-178.7-63.8175.2178.200111.9I45 Y47 V69 K91 T92 F101 L121 Y122 V123 L166I45-M71 HydrophobicContact CD1-SD 3.95Å; I45-M71 HydrophobicContact CG2-CE 4.14Å; I45-M71 HydrophobicContact CG2-SD 3.89Å; Y47-M71 HydrophobicContact CD2-CE 3.79Å; Y47-M71 HydrophobicContact CG-CE 4.03Å; V69-M71 HydrophobicContact CG1-CE 4.29Å; M71-K91 WeakPolarHBondContact O-CA 3.35Å; M71-T92 HydrophobicContact CB-CG2 3.85Å; M71-T92 PolarHBondContact N-OG1 3.19Å; M71-T92 PolarHBondContact O-N 3.16Å; M71-T92 PolarHBondContact O-OG1 2.89Å; M71-F101 HydrophobicContact CE-CE2 3.9Å; M71-F101 HydrophobicContact CE-CZ 3.55Å; M71-F101 HydrophobicContact SD-CE2 4.49Å; M71-L121 HydrophobicContact CB-CD1 3.87Å; M71-L121 HydrophobicContact CG-CD1 4.26Å; M71-L121 HydrophobicContact SD-CD1 4.15Å; M71-Y122 CarbonylContact C-O 3.59Å; M71-Y122 VanDerWaalsContact CA-O 3.25Å; M71-Y122 WeakPolarHBondContact CA-O 3.39Å; M71-V123 HydrophobicContact CE-CG1 3.9Å; M71-V123 HydrophobicContact CE-CG2 4.08Å; M71-V123 HydrophobicContact CG-CB 4.44Å; M71-V123 HydrophobicContact CG-CG1 4.11Å; M71-V123 HydrophobicContact CG-CG2 4.15Å; M71-L166 HydrophobicContact CE-CD1 4.24Å
72I97.3Very high84.5Confident13 Ų1368.1 Ų68.17%0.06732%0.321CS..EExtended strand (participates in β ladder)trans-117.9113.5167-57.8179.1000107.7Y70 E74 R89 V90 K91 Y122 Y124Y70-I72 HydrophobicContact CD2-CG1 4.37Å; Y70-I72 HydrophobicContact CE2-CD1 4.17Å; Y70-I72 HydrophobicContact CE2-CG1 4.08Å; I72-E74 HydrophobicContact CG2-CG 4.11Å; I72-R89 HydrophobicContact CG2-CG 3.86Å; I72-V90 WeakPolarHBondContact CA-O 3.42Å; I72-K91 HydrophobicContact CG1-CB 4.21Å; I72-K91 HydrophobicContact CG1-CG 4.28Å; I72-Y122 PolarHBondContact N-O 3.35Å; I72-Y122 PolarHBondContact O-N 3.4Å; I72-Y124 HydrophobicContact CD1-CE2 4.13Å; I72-Y124 HydrophobicContact CG1-CE2 4.48Å
73L97.3Very high83.9Confident0 Ų062.4 Ų62.40%031%0.313CS..EExtended strand (participates in β ladder)trans-102.3122178.2177.363.2000110I43 F88 R89 V90 V105 L119 L121I43-L73 HydrophobicContact CB-CD2 4.29Å; I43-L73 HydrophobicContact CD1-CD2 3.69Å; I43-L73 HydrophobicContact CG2-CD2 3.95Å; L73-F88 HydrophobicContact CD2-CE2 4.34Å; L73-F88 HydrophobicContact CG-CE2 4.35Å; L73-R89 CarbonylContact O-C 3.57Å; L73-R89 WeakPolarHBondContact O-CA 3.27Å; L73-V90 PolarHBondContact N-O 2.93Å; L73-V90 PolarHBondContact O-N 2.87Å; L73-V105 HydrophobicContact CD2-CB 4.23Å; L73-V105 HydrophobicContact CD2-CG1 4.01Å; L73-L119 HydrophobicContact CD1-CD1 3.93Å; L73-L119 HydrophobicContact CD1-CD2 3.82Å; L73-L119 HydrophobicContact CD1-CG 3.75Å; L73-L121 HydrophobicContact CB-CD1 4.27Å; L73-L121 HydrophobicContact CD1-CB 4.39Å; L73-L121 HydrophobicContact CD1-CD1 4.34Å
74E96.6Very high84Confident4 Ų455 Ų552%0.01928%0.283CS..EExtended strand (participates in β ladder)trans-120.7129.8176.4-52.8-155.213000110.9I72 Y76 K86 F88 R89 E120I72-E74 HydrophobicContact CG2-CG 4.11Å; E74-Y76 HydrophobicContact CB-CD2 4.45Å; E74-Y76 HydrophobicContact CB-CE2 3.72Å; E74-Y76 PolarHBondContact OE2-OH 2.8Å; E74-K86 IonicContact OE1-NZ 2.73Å; E74-K86 PolarHBondContact OE1-NZ 3.42Å; E74-K86 VanDerWaalsContact OE2-CE 3.28Å; E74-K86 WeakPolarHBondContact OE2-CE 3.13Å; E74-K86 IonicContact OE2-NZ 2.68Å; E74-K86 PolarHBondContact OE2-NZ 2.87Å; E74-F88 WeakPolarHBondContact CA-O 3.14Å; E74-R89 HydrophobicContact CG-CB 4.21Å; E74-R89 HydrophobicContact CG-CG 4.02Å; E74-R89 WeakPolarHBondContact OE1-CD 3.4Å; E74-R89 VanDerWaalsContact OE1-CG 3.22Å; E74-R89 WeakPolarHBondContact OE1-CG 3.48Å; E74-R89 IonicContact OE1-CZ 3.49Å; E74-R89 IonicContact OE1-NE 2.71Å; E74-R89 IonicContact OE1-NH1 2.71Å; E74-R89 PolarHBondContact OE1-NH1 3.04Å; E74-E120 HydrophobicContact CB-CB 4.46Å; E74-E120 PolarHBondContact N-O 3.02Å; E74-E120 PolarHBondContact O-N 2.88Å
75L95.7Very high84.9Confident0 Ų052.3 Ų52.30%028%0.28CS..EExtended strand (participates in β ladder)trans-113.4132.4174.3-164.171.5000109.2F41 L87 F88 Y117 L119F41-L75 HydrophobicContact CD1-CD2 4.19Å; F41-L75 HydrophobicContact CE1-CD2 4.06Å; F41-L75 HydrophobicContact CG-CD2 4.47Å; F41-L75 HydrophobicContact CZ-CD2 4.25Å; L75-L87 HydrophobicContact CB-CB 4.4Å; L75-L87 HydrophobicContact CD2-CD1 3.86Å; L75-L87 HydrophobicContact CG-CD1 4.05Å; L75-L87 WeakPolarHBondContact O-CB 3.2Å; L75-L87 PolarHBondContact O-N 2.93Å; L75-F88 HydrophobicContact CB-CD1 4.05Å; L75-F88 HydrophobicContact CB-CD2 4.27Å; L75-F88 HydrophobicContact CB-CE1 3.69Å; L75-F88 HydrophobicContact CB-CE2 3.91Å; L75-F88 HydrophobicContact CB-CG 4.35Å; L75-F88 HydrophobicContact CB-CZ 3.61Å; L75-F88 HydrophobicContact CD2-CD1 4.3Å; L75-F88 HydrophobicContact CD2-CE1 3.45Å; L75-F88 VanDerWaalsContact CD2-CE1 3.45Å; L75-F88 HydrophobicContact CD2-CZ 3.78Å; L75-F88 HydrophobicContact CG-CE1 4.21Å; L75-F88 HydrophobicContact CG-CZ 4.29Å; L75-F88 PolarHBondContact N-O 2.99Å; L75-F88 PolarHBondContact O-N 3.19Å; L75-Y117 HydrophobicContact CD2-CD1 3.84Å; L75-Y117 HydrophobicContact CD2-CE1 4.44Å; L75-Y117 HydrophobicContact CD2-CG 4.47Å; L75-Y117 HydrophobicContact CG-CD1 4.16Å; L75-L119 HydrophobicContact CD1-CB 4.11Å; L75-L119 HydrophobicContact CD1-CD1 4.37Å; L75-L119 HydrophobicContact CD1-CG 4.46Å
76Y94.4Very high86Confident36 Ų3651.3 Ų51.314%0.14127%0.274CS..EExtended strand (participates in β ladder)trans-118.3144.5179.2-64.5-100.9000110.2E74 K86 Y117 R118 E120E74-Y76 HydrophobicContact CB-CD2 4.45Å; E74-Y76 HydrophobicContact CB-CE2 3.72Å; E74-Y76 PolarHBondContact OE2-OH 2.8Å; Y76-K86 HydrophobicContact CD1-CB 4.09Å; Y76-K86 HydrophobicContact CE1-CB 4.02Å; Y76-K86 VanDerWaalsContact CE1-CE 3.5Å; Y76-K86 HydrophobicContact CE1-CG 4.34Å; Y76-K86 WeakPolarHBondContact OH-CE 3.45Å; Y76-K86 PolarHBondContact OH-NZ 2.89Å; Y76-K86 VanDerWaalsContact OH-NZ 3.16Å; Y76-Y117 VanDerWaalsContact O-CA 3.27Å; Y76-Y117 WeakPolarHBondContact O-CA 3.47Å; Y76-R118 PolarHBondContact N-O 3.24Å; Y76-R118 PolarHBondContact O-N 3.11Å; Y76-E120 HydrophobicContact CE2-CB 4.43Å; Y76-E120 HydrophobicContact CE2-CG 4.09Å; Y76-E120 WeakPolarHBondContact CE2-OE2 3.43Å; Y76-E120 PolarHBondContact OH-OE2 2.92Å; Y76-E120 VanDerWaalsContact OH-OE2 3.12Å
77K92.6Very high86.5Confident48 Ų4848.3 Ų48.321%0.20926%0.262CS..EExtended strand (participates in β ladder)trans-64.7145.5164.6-54.2-175.8-178.6176.20108.2G84 G85 L87 E111 P114K77-G84 VanDerWaalsContact O-CA 3.31Å; K77-G84 WeakPolarHBondContact O-CA 3.4Å; K77-G85 PolarHBondContact N-O 2.71Å; K77-L87 HydrophobicContact CD-CD2 4.36Å; K77-L87 HydrophobicContact CD-CG 4.45Å; K77-L87 HydrophobicContact CG-CD1 3.9Å; K77-L87 HydrophobicContact CG-CD2 4.04Å; K77-L87 HydrophobicContact CG-CG 3.66Å; K77-E111 WeakPolarHBondContact CE-OE1 3.24Å; K77-E111 IonicContact NZ-OE1 3.88Å; K77-E111 PolarHBondContact NZ-OE1 3.39Å; K77-E111 IonicContact NZ-OE2 3.69Å; K77-E111 PolarHBondContact NZ-OE2 3.31Å; K77-P114 HydrophobicContact CB-CB 4.4Å; K77-P114 HydrophobicContact CB-CG 3.92Å; K77-P114 HydrophobicContact CG-CG 4.01Å
78I89.4Confident86.6Confident43 Ų4349 Ų4922%0.22127%0.265CS..EExtended strand (participates in β ladder)trans-107.9119.4160.8-59.4175000107.2K116 Y117 R118 L141I78-K116 HydrophobicContact CB-CB 4.08Å; I78-K116 HydrophobicContact CD1-CB 4.15Å; I78-K116 PolarHBondContact N-O 2.89Å; I78-Y117 VanDerWaalsContact CD1-C 3.46Å; I78-R118 HydrophobicContact CD1-CB 3.99Å; I78-R118 HydrophobicContact CG1-CB 4.01Å; I78-L141 HydrophobicContact CD1-CD2 3.67Å
79T77.7Confident86.8Confident58 Ų5854 Ų5436%0.35628%0.28SS..  trans-106.1165.6172.6580000109.3N81 N82T79-N81 PolarHBondContact O-N 3.29Å; T79-N82 WeakPolarHBondContact O-CA 3.11Å; T79-N82 PolarHBondContact O-N 2.71Å
80F68.7Low86.8Confident205 Ų20554.8 Ų54.890%0.89929%0.286SS*.THydrogen-bonded Turntrans-54.2-26.6-178.6-71.1-81.7000114.6
81N69.4Low86.9Confident137 Ų13757.9 Ų57.973%0.73330%0.299SS*.THydrogen-bonded Turntrans-94.48.6178.9-63.50.9000113.2T79 S83T79-N81 PolarHBondContact O-N 3.29Å; N81-S83 PolarHBondContact O-N 2.74Å
82N64.2Low86.8Confident137 Ų13758.6 Ų58.673%0.73330%0.304SS*.SBendtrans54.72-168.7-69.3-29000115.8T79 G84T79-N82 WeakPolarHBondContact O-CA 3.11Å; T79-N82 PolarHBondContact O-N 2.71Å; N82-G84 PolarHBondContact O-N 2.81Å
83S60.4Low86.7Confident92 Ų9265.5 Ų65.564%0.64333%0.333SS*.  trans-83.745.2-179.269.40000112.4N81N81-S83 PolarHBondContact O-N 2.74Å
84G69Low86.5Confident17 Ų1767.2 Ų67.218%0.17535%0.345CS..PPolyproline II helixtrans-83.5133-174.300000113K77 N82K77-G84 VanDerWaalsContact O-CA 3.31Å; K77-G84 WeakPolarHBondContact O-CA 3.4Å; N82-G84 PolarHBondContact O-N 2.81Å
85G85.5Confident86.3Confident46 Ų4669.9 Ų69.947%0.47436%0.359SS..PPolyproline II helixtrans-67.4155.8176.400000113.2K77 L87K77-G85 PolarHBondContact N-O 2.71Å; G85-L87 PolarHBondContact O-N 2.84Å
86K92Very high86.1Confident97 Ų9773 Ų7342%0.42239%0.385SS..EExtended strand (participates in β ladder)trans-65.7125.3170.2-171.5169.1-65.8-1730109.7E74 Y76 R89E74-K86 IonicContact OE1-NZ 2.73Å; E74-K86 PolarHBondContact OE1-NZ 3.42Å; E74-K86 VanDerWaalsContact OE2-CE 3.28Å; E74-K86 WeakPolarHBondContact OE2-CE 3.13Å; E74-K86 IonicContact OE2-NZ 2.68Å; E74-K86 PolarHBondContact OE2-NZ 2.87Å; Y76-K86 HydrophobicContact CD1-CB 4.09Å; Y76-K86 HydrophobicContact CE1-CB 4.02Å; Y76-K86 VanDerWaalsContact CE1-CE 3.5Å; Y76-K86 HydrophobicContact CE1-CG 4.34Å; Y76-K86 WeakPolarHBondContact OH-CE 3.45Å; Y76-K86 PolarHBondContact OH-NZ 2.89Å; Y76-K86 VanDerWaalsContact OH-NZ 3.16Å; K86-R89 HydrophobicContact CD-CB 4.31Å
87L92.5Very high85.7Confident21 Ų2174.7 Ų74.711%0.1140%0.396CS..EExtended strand (participates in β ladder)trans-76.1-49172.2-81.5155.9000110.6L75 K77 G85 I109 E111 L113 Y117L75-L87 HydrophobicContact CB-CB 4.4Å; L75-L87 HydrophobicContact CD2-CD1 3.86Å; L75-L87 HydrophobicContact CG-CD1 4.05Å; L75-L87 WeakPolarHBondContact O-CB 3.2Å; L75-L87 PolarHBondContact O-N 2.93Å; K77-L87 HydrophobicContact CD-CD2 4.36Å; K77-L87 HydrophobicContact CD-CG 4.45Å; K77-L87 HydrophobicContact CG-CD1 3.9Å; K77-L87 HydrophobicContact CG-CD2 4.04Å; K77-L87 HydrophobicContact CG-CG 3.66Å; G85-L87 PolarHBondContact O-N 2.84Å; L87-I109 HydrophobicContact CD2-CG1 4.49Å; L87-I109 HydrophobicContact CD2-CG2 4.01Å; L87-E111 WeakPolarHBondContact CD2-OE1 3.31Å; L87-L113 HydrophobicContact CD2-CD2 4.37Å; L87-Y117 HydrophobicContact CD1-CD1 3.46Å; L87-Y117 VanDerWaalsContact CD1-CD1 3.46Å; L87-Y117 HydrophobicContact CD1-CE1 3.65Å
88F94.6Very high85.5Confident14 Ų1473.4 Ų73.46%0.06139%0.392CS..EExtended strand (participates in β ladder)trans-158.7161.1178.361.1-103.4000112.7F41 I43 L73 E74 L75 V90 N107 I109F41-F88 HydrophobicContact CB-CE1 4.41Å; F41-F88 HydrophobicContact CD2-CE1 4.15Å; F41-F88 HydrophobicContact CG-CE1 4.33Å; I43-F88 HydrophobicContact CD1-CE2 4.48Å; I43-F88 HydrophobicContact CD1-CZ 3.92Å; L73-F88 HydrophobicContact CD2-CE2 4.34Å; L73-F88 HydrophobicContact CG-CE2 4.35Å; E74-F88 WeakPolarHBondContact CA-O 3.14Å; L75-F88 HydrophobicContact CB-CD1 4.05Å; L75-F88 HydrophobicContact CB-CD2 4.27Å; L75-F88 HydrophobicContact CB-CE1 3.69Å; L75-F88 HydrophobicContact CB-CE2 3.91Å; L75-F88 HydrophobicContact CB-CG 4.35Å; L75-F88 HydrophobicContact CB-CZ 3.61Å; L75-F88 HydrophobicContact CD2-CD1 4.3Å; L75-F88 HydrophobicContact CD2-CE1 3.45Å; L75-F88 VanDerWaalsContact CD2-CE1 3.45Å; L75-F88 HydrophobicContact CD2-CZ 3.78Å; L75-F88 HydrophobicContact CG-CE1 4.21Å; L75-F88 HydrophobicContact CG-CZ 4.29Å; L75-F88 PolarHBondContact N-O 2.99Å; L75-F88 PolarHBondContact O-N 3.19Å; F88-V90 HydrophobicContact CD2-CG2 4Å; F88-V90 HydrophobicContact CE2-CG2 4.44Å; F88-N107 WeakPolarHBondContact CB-ND2 3.29Å; F88-N107 HydrophobicContact CD1-CB 4.3Å; F88-N107 WeakPolarHBondContact CD1-ND2 3.12Å; F88-N107 HydrophobicContact CE1-CB 4.33Å; F88-N107 HydrophobicContact CG-CB 4.42Å; F88-N107 VanDerWaalsContact CG-ND2 3.27Å; F88-N107 WeakPolarHBondContact CG-ND2 3.26Å; F88-I109 HydrophobicContact CD1-CD1 4.05Å; F88-I109 HydrophobicContact CD1-CG1 4.3Å
89R96.5Very high85.6Confident151 Ų15172.6 Ų72.657%0.5739%0.392SS*.EExtended strand (participates in β ladder)trans-129.2129.8167.2175.8-176.6-174.8117.8-12.6107.6I72 L73 E74 K86I72-R89 HydrophobicContact CG2-CG 3.86Å; L73-R89 CarbonylContact O-C 3.57Å; L73-R89 WeakPolarHBondContact O-CA 3.27Å; E74-R89 HydrophobicContact CG-CB 4.21Å; E74-R89 HydrophobicContact CG-CG 4.02Å; E74-R89 WeakPolarHBondContact OE1-CD 3.4Å; E74-R89 VanDerWaalsContact OE1-CG 3.22Å; E74-R89 WeakPolarHBondContact OE1-CG 3.48Å; E74-R89 IonicContact OE1-CZ 3.49Å; E74-R89 IonicContact OE1-NE 2.71Å; E74-R89 IonicContact OE1-NH1 2.71Å; E74-R89 PolarHBondContact OE1-NH1 3.04Å; K86-R89 HydrophobicContact CD-CB 4.31Å
90V96.5Very high86.4Confident19 Ų1975.1 Ų75.112%0.11540%0.403CS..EExtended strand (participates in β ladder)trans-126.9116.9173.8-179.80000108.8I72 L73 F88 V105I72-V90 WeakPolarHBondContact CA-O 3.42Å; L73-V90 PolarHBondContact N-O 2.93Å; L73-V90 PolarHBondContact O-N 2.87Å; F88-V90 HydrophobicContact CD2-CG2 4Å; F88-V90 HydrophobicContact CE2-CG2 4.44Å; V90-V105 HydrophobicContact CB-CG1 4.12Å; V90-V105 HydrophobicContact CG1-CG1 3.86Å; V90-V105 HydrophobicContact CG2-CG1 4.25Å
91K96.9Very high87.7Confident78 Ų7866.5 Ų66.534%0.33937%0.365SS..EExtended strand (participates in β ladder)trans-82.9129.9160.1179172.1168.1164.50107.6Y70 M71 I72 E126Y70-K91 HydrophobicContact CD2-CD 3.85Å; Y70-K91 HydrophobicContact CD2-CG 3.96Å; Y70-K91 HydrophobicContact CE2-CD 3.91Å; Y70-K91 HydrophobicContact CE2-CG 4.39Å; M71-K91 WeakPolarHBondContact O-CA 3.35Å; I72-K91 HydrophobicContact CG1-CB 4.21Å; I72-K91 HydrophobicContact CG1-CG 4.28Å; K91-E126 IonicContact NZ-OE1 3.45Å; K91-E126 PolarHBondContact NZ-OE1 3.04Å
92T96.3Very high89Confident15 Ų1565.9 Ų65.99%0.09235%0.353CS..PPolyproline II helixtrans-76.8171.7175.9690000110.6M71 L103 V105M71-T92 HydrophobicContact CB-CG2 3.85Å; M71-T92 PolarHBondContact N-OG1 3.19Å; M71-T92 PolarHBondContact O-N 3.16Å; M71-T92 PolarHBondContact O-OG1 2.89Å; T92-L103 HydrophobicContact CG2-CD2 3.32Å; T92-V105 HydrophobicContact CG2-CG2 4.06Å
93K94.5Very high90.4Very high157 Ų15760.7 Ų60.768%0.68333%0.325SS*.PPolyproline II helixtrans-68.5151.9158-63.7-177.2-179.3-179.80108.7
94S93.6Very high92.2Very high37 Ų3760.6 Ų60.626%0.25931%0.313SS..PPolyproline II helixtrans-71.1147166.8-177.40000110.2D68 V69 E126D68-S94 PolarHBondContact O-OG 2.72Å; D68-S94 VanDerWaalsContact O-OG 3.07Å; V69-S94 CarbonylContact O-C 3.6Å; V69-S94 WeakPolarHBondContact O-CA 3.48Å; S94-E126 WeakPolarHBondContact CB-OE2 3.43Å
95M93Very high93.4Very high60 Ų6060.3 Ų60.330%0.29631%0.307SS..BIsolated β-bridgetrans-118.297.8177.7-63.7-164.566.900107.3V69 T98 F101V69-M95 PolarHBondContact N-O 2.96Å; V69-M95 PolarHBondContact O-N 2.9Å; M95-T98 HydrophobicContact CB-CG2 4Å; M95-T98 WeakPolarHBondContact O-CG2 3.3Å; M95-F101 HydrophobicContact CB-CE1 4.49Å; M95-F101 HydrophobicContact CE-CB 3.85Å; M95-F101 HydrophobicContact CE-CD2 4.1Å; M95-F101 HydrophobicContact CE-CG 4Å; M95-F101 HydrophobicContact SD-CB 4.19Å; M95-F101 HydrophobicContact SD-CD1 4.32Å; M95-F101 HydrophobicContact SD-CD2 3.29Å; M95-F101 WeakPolarHBondContact SD-CD2 3.44Å; M95-F101 HydrophobicContact SD-CE2 3.55Å; M95-F101 VanDerWaalsContact SD-CE2 3.55Å; M95-F101 HydrophobicContact SD-CG 3.69Å; M95-F101 HydrophobicContact SD-CZ 4.15Å
96A89.8Confident93.9Very high66 Ų6660 Ų6055%0.54530%0.299SS..THydrogen-bonded Turntrans-65151.2-173.300000113.1D68 T98D68-A96 WeakPolarHBondContact OD1-CA 3.12Å; D68-A96 WeakPolarHBondContact OD1-CB 3.41Å; A96-T98 VanDerWaalsContact C-N 3.31Å; A96-T98 PolarHBondContact O-N 2.82Å
97D86.4Confident94.1Very high71 Ų7157.8 Ų57.838%0.3829%0.291SS..THydrogen-bonded Turntrans51.542.5167.4-89.9-54.1000114K66 C67 D68K66-D97 HydrophobicContact CD-CB 4.02Å; K66-D97 WeakPolarHBondContact CD-O 3.48Å; K66-D97 PolarHBondContact NZ-O 2.85Å; C67-D97 PolarHBondContact O-N 3.04Å; D68-D97 PolarHBondContact OD1-N 3.47Å
98T88.3Confident94.1Very high20 Ų2061 Ų6112%0.12330%0.304CS..  trans-120.6129.2-169.1-164.10000115.7C67 V69 M95 A96 N100 F101C67-T98 PolarHBondContact O-N 2.96Å; C67-T98 VanDerWaalsContact O-N 3.1Å; V69-T98 HydrophobicContact CB-CG2 4.1Å; V69-T98 HydrophobicContact CG2-CG2 3.81Å; M95-T98 HydrophobicContact CB-CG2 4Å; M95-T98 WeakPolarHBondContact O-CG2 3.3Å; A96-T98 VanDerWaalsContact C-N 3.31Å; A96-T98 PolarHBondContact O-N 2.82Å; T98-N100 PolarHBondContact OG1-O 2.93Å; T98-F101 HydrophobicContact CG2-CD1 3.41Å; T98-F101 VanDerWaalsContact CG2-CD1 3.41Å; T98-F101 HydrophobicContact CG2-CE1 3.54Å
99A91.6Very high94.1Very high27 Ų2761 Ų6122%0.22331%0.305CS..SBendtrans-99.1-20.2172.700000112.9T48 N49T48-A99 CarbonylContact C-O 3.56Å; T48-A99 WeakPolarHBondContact CA-O 3.36Å; N49-A99 CarbonylContact C-O 3.54Å; N49-A99 PolarHBondContact N-O 3.32Å
100N94.5Very high93.8Very high110 Ų11057.6 Ų57.659%0.58830%0.298SS*.EExtended strand (participates in β ladder)trans-157.4140.5175.167.497.6000111.5Y47 T48 T98Y47-N100 WeakPolarHBondContact O-CA 3.19Å; Y47-N100 WeakPolarHBondContact O-CB 3.2Å; T48-N100 HydrophobicContact CG2-CB 4.12Å; T98-N100 PolarHBondContact OG1-O 2.93Å
101F95.6Very high93.4Very high24 Ų2460.4 Ų60.411%0.10531%0.31CS..EExtended strand (participates in β ladder)trans-159.6167.3175.461.7-90.3000112.2Y47 V69 M71 M95 T98 L103Y47-F101 AromaticContact CD1-CD1 3.53Å; Y47-F101 HydrophobicContact CD1-CD1 3.53Å; Y47-F101 AromaticContact CD1-CE1 3.23Å; Y47-F101 HydrophobicContact CD1-CE1 3.23Å; Y47-F101 HydrophobicContact CD1-CZ 4.06Å; Y47-F101 HydrophobicContact CE1-CD1 4.24Å; Y47-F101 AromaticContact CE1-CE1 3.78Å; Y47-F101 HydrophobicContact CE1-CE1 3.78Å; Y47-F101 HydrophobicContact CG-CD1 4.18Å; Y47-F101 AromaticContact CG-CE1 3.67Å; Y47-F101 HydrophobicContact CG-CE1 3.67Å; Y47-F101 HydrophobicContact CG-CZ 4.02Å; Y47-F101 PolarHBondContact N-O 3.15Å; Y47-F101 PolarHBondContact O-N 3.26Å; V69-F101 HydrophobicContact CB-CE1 3.76Å; V69-F101 HydrophobicContact CB-CZ 4.04Å; V69-F101 HydrophobicContact CG1-CE1 3.83Å; V69-F101 HydrophobicContact CG1-CZ 3.74Å; V69-F101 HydrophobicContact CG2-CE1 4.19Å; M71-F101 HydrophobicContact CE-CE2 3.9Å; M71-F101 HydrophobicContact CE-CZ 3.55Å; M71-F101 HydrophobicContact SD-CE2 4.49Å; M95-F101 HydrophobicContact CB-CE1 4.49Å; M95-F101 HydrophobicContact CE-CB 3.85Å; M95-F101 HydrophobicContact CE-CD2 4.1Å; M95-F101 HydrophobicContact CE-CG 4Å; M95-F101 HydrophobicContact SD-CB 4.19Å; M95-F101 HydrophobicContact SD-CD1 4.32Å; M95-F101 HydrophobicContact SD-CD2 3.29Å; M95-F101 WeakPolarHBondContact SD-CD2 3.44Å; M95-F101 HydrophobicContact SD-CE2 3.55Å; M95-F101 VanDerWaalsContact SD-CE2 3.55Å; M95-F101 HydrophobicContact SD-CG 3.69Å; M95-F101 HydrophobicContact SD-CZ 4.15Å; T98-F101 HydrophobicContact CG2-CD1 3.41Å; T98-F101 VanDerWaalsContact CG2-CD1 3.41Å; T98-F101 HydrophobicContact CG2-CE1 3.54Å; F101-L103 HydrophobicContact CD2-CB 4.21Å; F101-L103 HydrophobicContact CE2-CB 4.17Å
102R96.8Very high93Very high124 Ų12465.7 Ų65.747%0.46833%0.328SS..EExtended strand (participates in β ladder)trans-124.1119172.2178.2172.9-176.5-162.71.8109.7I44 I45 N46I44-R102 HydrophobicContact CG2-CG 3.99Å; I45-R102 CarbonylContact O-C 3.57Å; I45-R102 VanDerWaalsContact O-CA 3.3Å; I45-R102 WeakPolarHBondContact O-CA 3.49Å; N46-R102 VanDerWaalsContact OD1-CD 3.31Å; N46-R102 WeakPolarHBondContact OD1-CD 3.42Å; N46-R102 VanDerWaalsContact OD1-CG 3.25Å; N46-R102 WeakPolarHBondContact OD1-CG 3.17Å
103L95Very high92.8Very high28 Ų2865.4 Ų65.415%0.14733%0.325CS..EExtended strand (participates in β ladder)trans-108.5147.2178-174.766.3000110.8I44 I45 T92 F101 V105I44-L103 WeakPolarHBondContact CA-O 3.17Å; I45-L103 PolarHBondContact N-O 2.89Å; I45-L103 PolarHBondContact O-N 2.93Å; T92-L103 HydrophobicContact CG2-CD2 3.32Å; F101-L103 HydrophobicContact CD2-CB 4.21Å; F101-L103 HydrophobicContact CE2-CB 4.17Å; L103-V105 HydrophobicContact CD2-CG2 3.88Å; L103-V105 HydrophobicContact CG-CG2 4.2Å
104K96.7Very high92.7Very high90 Ų9058.9 Ų58.939%0.39130%0.299SS..EExtended strand (participates in β ladder)trans-116.6116.3169.3174.3171.5161.3159.80109.5E42 I43E42-K104 HydrophobicContact CG-CD 4.32Å; E42-K104 HydrophobicContact CG-CG 4.37Å; E42-K104 IonicContact OE1-NZ 3.66Å; E42-K104 PolarHBondContact OE1-NZ 3.18Å; E42-K104 WeakPolarHBondContact OE2-CE 3.5Å; E42-K104 IonicContact OE2-NZ 2.67Å; E42-K104 PolarHBondContact OE2-NZ 2.83Å; I43-K104 CarbonylContact O-C 3.4Å; I43-K104 WeakPolarHBondContact O-CA 3.46Å
105V95.8Very high92.6Very high11 Ų1161.1 Ų61.17%0.06731%0.305CS..EExtended strand (participates in β ladder)trans-105.9141.3172.5178.70000108.1I43 L73 V90 T92 L103I43-V105 PolarHBondContact N-O 2.89Å; I43-V105 PolarHBondContact O-N 3.22Å; I43-V105 VanDerWaalsContact O-O 3.1Å; L73-V105 HydrophobicContact CD2-CB 4.23Å; L73-V105 HydrophobicContact CD2-CG1 4.01Å; V90-V105 HydrophobicContact CB-CG1 4.12Å; V90-V105 HydrophobicContact CG1-CG1 3.86Å; V90-V105 HydrophobicContact CG2-CG1 4.25Å; T92-V105 HydrophobicContact CG2-CG2 4.06Å; L103-V105 HydrophobicContact CD2-CG2 3.88Å; L103-V105 HydrophobicContact CG-CG2 4.2Å
106S95.2Very high92.5Very high41 Ų4162.7 Ų62.729%0.28731%0.311SS..EExtended strand (participates in β ladder)trans-141.4146.8175.6-60.30000111.9Y40 F41Y40-S106 WeakPolarHBondContact OH-CB 3.5Å; Y40-S106 PolarHBondContact OH-OG 3.09Å; Y40-S106 VanDerWaalsContact OH-OG 3.06Å; F41-S106 CarbonylContact O-C 3.52Å; F41-S106 VanDerWaalsContact O-CA 3.24Å; F41-S106 WeakPolarHBondContact O-CA 3.34Å
107N95.2Very high92.8Very high49 Ų4959.6 Ų59.626%0.26229%0.285SS..EExtended strand (participates in β ladder)trans-149.6147.5174.7-167.222.8000112.3F41 F88F41-N107 PolarHBondContact N-O 3.35Å; F41-N107 PolarHBondContact O-N 2.81Å; F88-N107 WeakPolarHBondContact CB-ND2 3.29Å; F88-N107 HydrophobicContact CD1-CB 4.3Å; F88-N107 WeakPolarHBondContact CD1-ND2 3.12Å; F88-N107 HydrophobicContact CE1-CB 4.33Å; F88-N107 HydrophobicContact CG-CB 4.42Å; F88-N107 VanDerWaalsContact CG-ND2 3.27Å; F88-N107 WeakPolarHBondContact CG-ND2 3.26Å
108K94.1Very high93.2Very high88 Ų8860.7 Ų60.738%0.38328%0.284SS..EExtended strand (participates in β ladder)trans-106.1133178.7-164.5175.3-174.2177.80111Y40 N110 N175Y40-K108 HydrophobicContact CD2-CB 4.2Å; K108-N110 VanDerWaalsContact CE-OD1 3.23Å; K108-N110 WeakPolarHBondContact CE-OD1 3.22Å; K108-N175 WeakPolarHBondContact CE-OD1 3.41Å; K108-N175 PolarHBondContact NZ-OD1 3.49Å
109I93.3Very high93.6Very high16 Ų1659.8 Ų59.88%0.08228%0.278CS..EExtended strand (participates in β ladder)trans-123.3117.3178.9-59.1-63000108.6G38 G39 F41 L87 F88 E111 L113G38-I109 CarbonylContact C-O 3.55Å; G38-I109 WeakPolarHBondContact CA-O 3.27Å; G39-I109 PolarHBondContact N-O 2.87Å; G39-I109 PolarHBondContact O-N 2.88Å; F41-I109 HydrophobicContact CD2-CG1 4.07Å; F41-I109 HydrophobicContact CE2-CB 4.27Å; F41-I109 HydrophobicContact CE2-CG1 3.95Å; L87-I109 HydrophobicContact CD2-CG1 4.49Å; L87-I109 HydrophobicContact CD2-CG2 4.01Å; F88-I109 HydrophobicContact CD1-CD1 4.05Å; F88-I109 HydrophobicContact CD1-CG1 4.3Å; I109-E111 HydrophobicContact CG2-CG 3.36Å; I109-L113 HydrophobicContact CB-CD2 3.99Å; I109-L113 HydrophobicContact CG2-CD2 3.49Å; I109-L113 VanDerWaalsContact CG2-CD2 3.49Å
110N90.9Very high93.8Very high78 Ų7859.3 Ų59.342%0.41727%0.271SS..  trans-103.246.4-175.5-72.4-26.2000111.5V36 P37 K108 N175V36-N110 HydrophobicContact CG2-CB 3.71Å; P37-N110 CarbonylContact O-C 3.52Å; P37-N110 VanDerWaalsContact O-C 3.25Å; K108-N110 VanDerWaalsContact CE-OD1 3.23Å; K108-N110 WeakPolarHBondContact CE-OD1 3.22Å; N110-N175 PolarHBondContact OD1-ND2 2.98Å
111E88.4Confident93.9Very high78 Ų7854.1 Ų54.136%0.36424%0.243SC..SBendtrans-143.9165.8176.552.5159.7-169.700110.4P37 G38 K77 L87 I109 L113P37-E111 CarbonylContact C-O 3.54Å; P37-E111 CarbonylContact O-C 3.38Å; P37-E111 PolarHBondContact O-N 2.8Å; P37-E111 VanDerWaalsContact O-N 3.09Å; G38-E111 WeakPolarHBondContact CA-O 3.42Å; G38-E111 PolarHBondContact N-O 2.82Å; K77-E111 WeakPolarHBondContact CE-OE1 3.24Å; K77-E111 IonicContact NZ-OE1 3.88Å; K77-E111 PolarHBondContact NZ-OE1 3.39Å; K77-E111 IonicContact NZ-OE2 3.69Å; K77-E111 PolarHBondContact NZ-OE2 3.31Å; L87-E111 WeakPolarHBondContact CD2-OE1 3.31Å; I109-E111 HydrophobicContact CG2-CG 3.36Å; E111-L113 PolarHBondContact O-N 2.87Å
112R88.8Confident94Very high190 Ų19055.7 Ų55.772%0.71725%0.249SC*.PPolyproline II helixtrans-61.1128.6175.7-66.8-177.3-178.31670.3110.6P37P37-R112 HydrophobicContact CB-CG 3.84Å; P37-R112 HydrophobicContact CG-CG 3.58Å
113L92.3Very high94Very high9 Ų949.8 Ų49.85%0.04723%0.227CC..PPolyproline II helixtrans-95.2150.9-175.8-53.3173.2000112F41 L87 I109 E111 Y117 L172 K182 C183F41-L113 HydrophobicContact CE2-CD1 4.1Å; F41-L113 HydrophobicContact CE2-CD2 4.02Å; F41-L113 HydrophobicContact CZ-CD1 3.91Å; F41-L113 HydrophobicContact CZ-CD2 4.18Å; L87-L113 HydrophobicContact CD2-CD2 4.37Å; I109-L113 HydrophobicContact CB-CD2 3.99Å; I109-L113 HydrophobicContact CG2-CD2 3.49Å; I109-L113 VanDerWaalsContact CG2-CD2 3.49Å; E111-L113 PolarHBondContact O-N 2.87Å; L113-Y117 VanDerWaalsContact CB-OH 3.27Å; L113-Y117 WeakPolarHBondContact CB-OH 3.47Å; L113-L172 HydrophobicContact CD1-CD1 3.78Å; L113-L172 HydrophobicContact CD1-CD2 4Å; L113-K182 WeakPolarHBondContact CB-O 3.23Å; L113-C183 HydrophobicContact CD1-CB 4.29Å
114P91.6Very high94.1Very high20 Ų2051 Ų5113%0.1323%0.229CC..PPolyproline II helixtrans-76.5170.7174.635.2-38.5000112.3K77 K116 Y117K77-P114 HydrophobicContact CB-CB 4.4Å; K77-P114 HydrophobicContact CB-CG 3.92Å; K77-P114 HydrophobicContact CG-CG 4.01Å; P114-K116 WeakPolarHBondContact CG-O 3.39Å; P114-Y117 HydrophobicContact CG-CD1 3.96Å; P114-Y117 HydrophobicContact CG-CE1 3.62Å; P114-Y117 PolarHBondContact O-OH 2.83Å; P114-Y117 VanDerWaalsContact O-OH 3.04Å
115E90.3Very high94Very high84 Ų8446.8 Ų46.839%0.39321%0.212SC..SBendtrans-71.6-33.1173.3-65.7-178.9-175.700113P144 K182E115-P144 WeakPolarHBondContact O-CD 3.3Å; E115-K182 HydrophobicContact CG-CD 4.41Å; E115-K182 HydrophobicContact CG-CG 4.47Å; E115-K182 WeakPolarHBondContact OE1-CE 3.38Å; E115-K182 IonicContact OE1-NZ 2.63Å; E115-K182 PolarHBondContact OE1-NZ 3.39Å
116K92.5Very high93.9Very high93 Ų9349.5 Ų49.540%0.40422%0.223SC..EExtended strand (participates in β ladder)trans-135.2149.5-170.9-52-168.6-168-146.30110.8I78 P114 Y142 Q143I78-K116 HydrophobicContact CB-CB 4.08Å; I78-K116 HydrophobicContact CD1-CB 4.15Å; I78-K116 PolarHBondContact N-O 2.89Å; P114-K116 WeakPolarHBondContact CG-O 3.39Å; K116-Y142 WeakPolarHBondContact CA-O 3.43Å; K116-Q143 HydrophobicContact CG-CB 4.3Å; K116-Q143 HydrophobicContact CG-CG 4.2Å
117Y94.9Very high93.6Very high0 Ų049.7 Ų49.70%022%0.221CC..EExtended strand (participates in β ladder)trans-135.1143.6-174.5-48.8-103.2000109.8F41 L75 Y76 I78 L87 L113 P114 Y142 P144F41-Y117 HydrophobicContact CE1-CD1 4.47Å; F41-Y117 AromaticContact CE1-CE1 3.91Å; F41-Y117 HydrophobicContact CE1-CE1 3.91Å; F41-Y117 HydrophobicContact CZ-CD1 4.38Å; F41-Y117 AromaticContact CZ-CE1 3.55Å; F41-Y117 HydrophobicContact CZ-CE1 3.55Å; F41-Y117 AromaticContact CZ-CZ 3.85Å; L75-Y117 HydrophobicContact CD2-CD1 3.84Å; L75-Y117 HydrophobicContact CD2-CE1 4.44Å; L75-Y117 HydrophobicContact CD2-CG 4.47Å; L75-Y117 HydrophobicContact CG-CD1 4.16Å; Y76-Y117 VanDerWaalsContact O-CA 3.27Å; Y76-Y117 WeakPolarHBondContact O-CA 3.47Å; I78-Y117 VanDerWaalsContact CD1-C 3.46Å; L87-Y117 HydrophobicContact CD1-CD1 3.46Å; L87-Y117 VanDerWaalsContact CD1-CD1 3.46Å; L87-Y117 HydrophobicContact CD1-CE1 3.65Å; L113-Y117 VanDerWaalsContact CB-OH 3.27Å; L113-Y117 WeakPolarHBondContact CB-OH 3.47Å; P114-Y117 HydrophobicContact CG-CD1 3.96Å; P114-Y117 HydrophobicContact CG-CE1 3.62Å; P114-Y117 PolarHBondContact O-OH 2.83Å; P114-Y117 VanDerWaalsContact O-OH 3.04Å; Y117-Y142 AromaticContact CD2-CD1 3.6Å; Y117-Y142 HydrophobicContact CD2-CD1 3.6Å; Y117-Y142 HydrophobicContact CD2-CE1 4.27Å; Y117-Y142 HydrophobicContact CD2-CG 4.25Å; Y117-Y142 WeakPolarHBondContact CD2-O 3.49Å; Y117-Y142 HydrophobicContact CE2-CD1 4.12Å; Y117-Y142 HydrophobicContact CE2-CE1 4.35Å; Y117-Y142 HydrophobicContact CG-CD1 4.11Å; Y117-Y142 PolarHBondContact N-O 2.81Å; Y117-Y142 PolarHBondContact O-N 3.37Å; Y117-P144 HydrophobicContact CE2-CG 3.8Å
118R95.1Very high93Very high95 Ų9552.3 Ų52.336%0.35825%0.249SC..EExtended strand (participates in β ladder)trans-104.5127.7168.1-174.1-17868.4128.211.5107.8Y76 I78 E120 L141Y76-R118 PolarHBondContact N-O 3.24Å; Y76-R118 PolarHBondContact O-N 3.11Å; I78-R118 HydrophobicContact CD1-CB 3.99Å; I78-R118 HydrophobicContact CG1-CB 4.01Å; R118-E120 IonicContact CZ-OE1 3.92Å; R118-E120 IonicContact NE-OE1 2.72Å; R118-E120 IonicContact NH1-OE1 2.7Å; R118-E120 PolarHBondContact NH1-OE1 3.5Å; R118-E120 VanDerWaalsContact NH2-CD 3.32Å; R118-E120 IonicContact NH2-OE1 3.58Å; R118-E120 PolarHBondContact NH2-OE1 3.14Å; R118-E120 IonicContact NH2-OE2 2.72Å; R118-E120 PolarHBondContact NH2-OE2 3.05Å; R118-L141 HydrophobicContact CB-CD2 4.41Å; R118-L141 HydrophobicContact CG-CD2 4.44Å
119L96Very high92.2Very high0 Ų056.1 Ų56.10%027%0.273CS..EExtended strand (participates in β ladder)trans-107.1131.5178.2-173.4150.9000108.6L73 L75 L121 T139 G140 L155 L168L73-L119 HydrophobicContact CD1-CD1 3.93Å; L73-L119 HydrophobicContact CD1-CD2 3.82Å; L73-L119 HydrophobicContact CD1-CG 3.75Å; L75-L119 HydrophobicContact CD1-CB 4.11Å; L75-L119 HydrophobicContact CD1-CD1 4.37Å; L75-L119 HydrophobicContact CD1-CG 4.46Å; L119-L121 HydrophobicContact CD2-CB 3.99Å; L119-T139 WeakPolarHBondContact O-CA 3.47Å; L119-G140 PolarHBondContact N-O 2.87Å; L119-G140 PolarHBondContact O-N 2.88Å; L119-L155 HydrophobicContact CD2-CD2 4.36Å; L119-L168 HydrophobicContact CD1-CD1 3.68Å; L119-L168 HydrophobicContact CD1-CD2 3.78Å; L119-L168 HydrophobicContact CD1-CG 4.43Å; L119-L168 HydrophobicContact CD2-CD1 3.8Å; L119-L168 HydrophobicContact CG-CD1 4.41Å
120E96.4Very high91.6Very high18 Ų1858.4 Ų58.48%0.08430%0.301CS..EExtended strand (participates in β ladder)trans-121.6127.4169.9-62-178.9155.200107.9E74 Y76 R118 Y122 T139E74-E120 HydrophobicContact CB-CB 4.46Å; E74-E120 PolarHBondContact N-O 3.02Å; E74-E120 PolarHBondContact O-N 2.88Å; Y76-E120 HydrophobicContact CE2-CB 4.43Å; Y76-E120 HydrophobicContact CE2-CG 4.09Å; Y76-E120 WeakPolarHBondContact CE2-OE2 3.43Å; Y76-E120 PolarHBondContact OH-OE2 2.92Å; Y76-E120 VanDerWaalsContact OH-OE2 3.12Å; R118-E120 IonicContact CZ-OE1 3.92Å; R118-E120 IonicContact NE-OE1 2.72Å; R118-E120 IonicContact NH1-OE1 2.7Å; R118-E120 PolarHBondContact NH1-OE1 3.5Å; R118-E120 VanDerWaalsContact NH2-CD 3.32Å; R118-E120 IonicContact NH2-OE1 3.58Å; R118-E120 PolarHBondContact NH2-OE1 3.14Å; R118-E120 IonicContact NH2-OE2 2.72Å; R118-E120 PolarHBondContact NH2-OE2 3.05Å; E120-Y122 HydrophobicContact CB-CE2 3.81Å; E120-Y122 PolarHBondContact OE2-OH 3.31Å; E120-T139 HydrophobicContact CG-CG2 4.45Å
121L97.6Very high91.4Very high0 Ų063.4 Ų63.40%032%0.322CS..EExtended strand (participates in β ladder)trans-126.3110.3179.717559.8000108.3I45 M71 L73 L119 V123 A138 L166 L168I45-L121 HydrophobicContact CD1-CD1 3.99Å; I45-L121 HydrophobicContact CD1-CD2 4Å; I45-L121 HydrophobicContact CG1-CD2 4.45Å; I45-L121 HydrophobicContact CG2-CD2 4.03Å; M71-L121 HydrophobicContact CB-CD1 3.87Å; M71-L121 HydrophobicContact CG-CD1 4.26Å; M71-L121 HydrophobicContact SD-CD1 4.15Å; L73-L121 HydrophobicContact CB-CD1 4.27Å; L73-L121 HydrophobicContact CD1-CB 4.39Å; L73-L121 HydrophobicContact CD1-CD1 4.34Å; L119-L121 HydrophobicContact CD2-CB 3.99Å; L121-V123 HydrophobicContact CG-CG2 4.27Å; L121-A138 HydrophobicContact CB-CB 4.34Å; L121-A138 PolarHBondContact N-O 2.85Å; L121-A138 PolarHBondContact O-N 2.72Å; L121-L166 HydrophobicContact CD2-CD1 4.38Å; L121-L166 HydrophobicContact CD2-CD2 3.87Å; L121-L166 HydrophobicContact CD2-CG 4.35Å; L121-L166 HydrophobicContact CG-CD2 4.5Å; L121-L168 HydrophobicContact CD2-CD1 4.18Å
122Y97.5Very high91.6Very high58 Ų5863.2 Ų63.223%0.22732%0.321CS..EExtended strand (participates in β ladder)trans-95.8129.6174.8-55.4-101.4000107.9M71 I72 E120 Y124 V137M71-Y122 CarbonylContact C-O 3.59Å; M71-Y122 VanDerWaalsContact CA-O 3.25Å; M71-Y122 WeakPolarHBondContact CA-O 3.39Å; I72-Y122 PolarHBondContact N-O 3.35Å; I72-Y122 PolarHBondContact O-N 3.4Å; E120-Y122 HydrophobicContact CB-CE2 3.81Å; E120-Y122 PolarHBondContact OE2-OH 3.31Å; Y122-Y124 VanDerWaalsContact CB-CE2 3.46Å; Y122-Y124 HydrophobicContact CG-CE2 4.37Å; Y122-V137 HydrophobicContact CD1-CB 4.43Å; Y122-V137 HydrophobicContact CD1-CG1 3.97Å; Y122-V137 HydrophobicContact CD1-CG2 3.65Å; Y122-V137 HydrophobicContact CE1-CG1 3.85Å; Y122-V137 HydrophobicContact CE1-CG2 4.02Å
123V97.2Very high91.8Very high0 Ų057 Ų570%030%0.302CS..EExtended strand (participates in β ladder)trans-116.2126.2178.4-169.60000107.8Y47 V69 M71 L121 I135 T136 L166Y47-V123 HydrophobicContact CD2-CG1 4.16Å; Y47-V123 HydrophobicContact CE2-CG1 3.8Å; V69-V123 HydrophobicContact CG1-CG1 3.59Å; M71-V123 HydrophobicContact CE-CG1 3.9Å; M71-V123 HydrophobicContact CE-CG2 4.08Å; M71-V123 HydrophobicContact CG-CB 4.44Å; M71-V123 HydrophobicContact CG-CG1 4.11Å; M71-V123 HydrophobicContact CG-CG2 4.15Å; L121-V123 HydrophobicContact CG-CG2 4.27Å; V123-I135 HydrophobicContact CB-CB 4.3Å; V123-I135 HydrophobicContact CG1-CB 4.12Å; V123-I135 HydrophobicContact CG1-CD1 4.39Å; V123-I135 HydrophobicContact CG1-CG2 4.44Å; V123-I135 PolarHBondContact O-N 2.69Å; V123-T136 HydrophobicContact CB-CG2 4.21Å; V123-T136 HydrophobicContact CG2-CG2 3.96Å; V123-T136 PolarHBondContact N-O 3.05Å; V123-T136 PolarHBondContact O-N 3.12Å; V123-L166 HydrophobicContact CG2-CD2 4.16Å
124Y96.3Very high91.9Very high52 Ų5258.8 Ų58.820%0.20431%0.311CS..EExtended strand (participates in β ladder)trans-129.3155.8-175.1-68.3-84.2000111V69 Y70 I72 Y122 H132 D133 L134V69-Y124 WeakPolarHBondContact CA-O 3.25Å; Y70-Y124 HydrophobicContact CD2-CD2 4.43Å; Y70-Y124 HydrophobicContact CE1-CG 4.18Å; Y70-Y124 AromaticContact CE2-CD2 3.7Å; Y70-Y124 HydrophobicContact CE2-CD2 3.7Å; Y70-Y124 HydrophobicContact CE2-CG 4.09Å; Y70-Y124 VanDerWaalsContact CZ-CB 3.41Å; Y70-Y124 AromaticContact CZ-CD2 3.81Å; Y70-Y124 AromaticContact CZ-CG 3.72Å; Y70-Y124 PolarHBondContact N-O 3.49Å; Y70-Y124 PolarHBondContact O-N 3.37Å; I72-Y124 HydrophobicContact CD1-CE2 4.13Å; I72-Y124 HydrophobicContact CG1-CE2 4.48Å; Y122-Y124 VanDerWaalsContact CB-CE2 3.46Å; Y122-Y124 HydrophobicContact CG-CE2 4.37Å; Y124-H132 HydrophobicContact CD1-CB 4.38Å; Y124-D133 CarbonylContact C-O 3.52Å; Y124-D133 VanDerWaalsContact CA-O 3.25Å; Y124-D133 WeakPolarHBondContact CA-O 3.39Å; Y124-L134 HydrophobicContact CD1-CB 4.27Å; Y124-L134 HydrophobicContact CD1-CD1 3.97Å; Y124-L134 HydrophobicContact CE1-CB 4.15Å; Y124-L134 HydrophobicContact CE1-CD1 3.57Å; Y124-L134 HydrophobicContact CE1-CG 4.45Å; Y124-L134 HydrophobicContact CE2-CD1 4.48Å
125D94.5Very high92.1Very high3 Ų357.9 Ų57.92%0.01631%0.305CS..EExtended strand (participates in β ladder)trans-88.7143.4162.4-159.731.4000109.7C60 C67 D68 D127 H132 D133 I135C60-D125 WeakPolarHBondContact CA-OD2 3.46Å; C60-D125 WeakPolarHBondContact CB-OD2 3.28Å; C67-D125 VanDerWaalsContact C-OD1 3.31Å; C67-D125 WeakPolarHBondContact CA-OD1 3.28Å; C67-D125 VanDerWaalsContact CB-OD1 3.24Å; C67-D125 WeakPolarHBondContact CB-OD1 3.47Å; D68-D125 PolarHBondContact N-OD1 3.49Å; D125-D127 PolarHBondContact O-N 2.92Å; D125-H132 VanDerWaalsContact O-CB 3.29Å; D125-H132 WeakPolarHBondContact O-CB 3.34Å; D125-D133 HydrophobicContact CB-CB 4.03Å; D125-D133 PolarHBondContact N-O 3.07Å; D125-I135 HydrophobicContact CB-CD1 4.24Å; D125-I135 HydrophobicContact CB-CG1 4.37Å
126E93.5Very high92.4Very high67 Ų6753.9 Ų53.931%0.31329%0.287SS..  trans-100.175-176.4-160.1157.7-12000113.1D68 Y70 K91 S94 A128D68-E126 HydrophobicContact CB-CB 4.19Å; D68-E126 WeakPolarHBondContact O-CB 3.31Å; D68-E126 PolarHBondContact O-N 2.9Å; Y70-E126 HydrophobicContact CD1-CB 3.82Å; Y70-E126 HydrophobicContact CD1-CG 4.17Å; Y70-E126 HydrophobicContact CE1-CB 4.12Å; Y70-E126 HydrophobicContact CE1-CG 4.23Å; K91-E126 IonicContact NZ-OE1 3.45Å; K91-E126 PolarHBondContact NZ-OE1 3.04Å; S94-E126 WeakPolarHBondContact CB-OE2 3.43Å; E126-A128 PolarHBondContact O-N 2.74Å
127D88.8Confident92.6Very high46 Ų4651.9 Ų51.925%0.24628%0.282CS..  trans-53130.5173-65.2-89000113.9D125 L129 H132 D133D125-D127 PolarHBondContact O-N 2.92Å; D127-L129 VanDerWaalsContact C-N 3.28Å; D127-L129 PolarHBondContact O-N 2.97Å; D127-H132 PolarHBondContact N-ND1 3.38Å; D127-H132 PolarHBondContact O-CE1 3.38Å; D127-H132 VanDerWaalsContact OD2-CA 3.32Å; D127-H132 WeakPolarHBondContact OD2-CA 3.23Å; D127-D133 PolarHBondContact OD2-N 3.45Å
128A82.1Confident92.7Very high103 Ų10351.9 Ų51.985%0.85128%0.282SS*.SBendtrans-70.3-24.617300000113.1E126E126-A128 PolarHBondContact O-N 2.74Å
129L77.1Confident92.8Very high168 Ų16849.9 Ų49.988%0.8828%0.281SS*.SBendtrans-147103.8-179-69.2176.3000110.2D127D127-L129 VanDerWaalsContact C-N 3.28Å; D127-L129 PolarHBondContact O-N 2.97Å
130G81.3Confident92.9Very high65 Ų6550.2 Ų50.267%0.6728%0.284SS*.SBendtrans144.9-161.7176.700000112.7
131E87.4Confident92.8Very high183 Ų18354.9 Ų54.986%0.85531%0.308SS*.SBendtrans-88.2138.4160-63.2-167.1151.800108.3D133E131-D133 PolarHBondContact O-N 3.42Å
132H92.4Very high92.7Very high73 Ų7355 Ų5534%0.33831%0.309SS..PPolyproline II helixtrans-64.1123.2-179.9-64.9-52.5000112.2Y70 Y124 D125 D127Y70-H132 HydrophobicContact CE1-CB 4.1Å; Y70-H132 AromaticContact CE1-CG 3.94Å; Y70-H132 WeakPolarHBondContact OH-CB 2.79Å; Y70-H132 PolarHBondContact OH-CD2 3.06Å; Y70-H132 VanDerWaalsContact OH-CD2 3.25Å; Y124-H132 HydrophobicContact CD1-CB 4.38Å; D125-H132 VanDerWaalsContact O-CB 3.29Å; D125-H132 WeakPolarHBondContact O-CB 3.34Å; D127-H132 PolarHBondContact N-ND1 3.38Å; D127-H132 PolarHBondContact O-CE1 3.38Å; D127-H132 VanDerWaalsContact OD2-CA 3.32Å; D127-H132 WeakPolarHBondContact OD2-CA 3.23Å
133D92Very high92.6Very high61 Ų6156.3 Ų56.333%0.32632%0.317SS..PPolyproline II helixtrans-66.9134.4-176-114.9-8000112.5T54 Y124 D125 D127 E131T54-D133 HydrophobicContact CG2-CB 3.98Å; Y124-D133 CarbonylContact C-O 3.52Å; Y124-D133 VanDerWaalsContact CA-O 3.25Å; Y124-D133 WeakPolarHBondContact CA-O 3.39Å; D125-D133 HydrophobicContact CB-CB 4.03Å; D125-D133 PolarHBondContact N-O 3.07Å; D127-D133 PolarHBondContact OD2-N 3.45Å; E131-D133 PolarHBondContact O-N 3.42Å
134L94.5Very high92.3Very high46 Ų4656.4 Ų56.424%0.24132%0.318CS..EExtended strand (participates in β ladder)trans-82.9121.3-179.2179.769000109.8T54 Y55 Y124 V137T54-L134 WeakPolarHBondContact CB-O 3.43Å; Y55-L134 HydrophobicContact CD1-CB 4.2Å; Y55-L134 HydrophobicContact CD1-CD2 4.2Å; Y55-L134 HydrophobicContact CD1-CG 4.29Å; Y55-L134 WeakPolarHBondContact CD1-O 3.27Å; Y55-L134 HydrophobicContact CE1-CB 4.38Å; Y55-L134 HydrophobicContact CE1-CD2 4.36Å; Y55-L134 PolarHBondContact N-O 2.04Å; Y124-L134 HydrophobicContact CD1-CB 4.27Å; Y124-L134 HydrophobicContact CD1-CD1 3.97Å; Y124-L134 HydrophobicContact CE1-CB 4.15Å; Y124-L134 HydrophobicContact CE1-CD1 3.57Å; Y124-L134 HydrophobicContact CE1-CG 4.45Å; Y124-L134 HydrophobicContact CE2-CD1 4.48Å; L134-V137 HydrophobicContact CD1-CG2 3.91Å; L134-V137 HydrophobicContact CD2-CG2 4.06Å
135I95.9Very high91.9Very high0 Ų061.8 Ų61.80%035%0.345CS..EExtended strand (participates in β ladder)trans-85.2-50.1175.2-60.4177.1000110.1Y47 Y55 C67 V69 V123 D125 H159 F164Y47-I135 HydrophobicContact CE2-CG2 4.34Å; Y55-I135 WeakPolarHBondContact CA-O 3.22Å; Y55-I135 VanDerWaalsContact CB-O 3.3Å; Y55-I135 WeakPolarHBondContact CB-O 3.15Å; Y55-I135 PolarHBondContact N-O 2.92Å; C67-I135 HydrophobicContact CB-CD1 3.97Å; V69-I135 HydrophobicContact CG1-CD1 4.42Å; V69-I135 HydrophobicContact CG2-CD1 4.03Å; V123-I135 HydrophobicContact CB-CB 4.3Å; V123-I135 HydrophobicContact CG1-CB 4.12Å; V123-I135 HydrophobicContact CG1-CD1 4.39Å; V123-I135 HydrophobicContact CG1-CG2 4.44Å; V123-I135 PolarHBondContact O-N 2.69Å; D125-I135 HydrophobicContact CB-CD1 4.24Å; D125-I135 HydrophobicContact CB-CG1 4.37Å; I135-H159 PolarHBondContact O-CD2 3.46Å; I135-H159 VanDerWaalsContact O-CD2 3.3Å; I135-F164 HydrophobicContact CG2-CD2 4.46Å; I135-F164 HydrophobicContact CG2-CE2 3.73Å; I135-F164 HydrophobicContact CG2-CZ 4.42Å
136T96.6Very high91.5Very high1 Ų166.9 Ų66.91%0.00637%0.367CS..EExtended strand (participates in β ladder)trans-163.6166.7171.1-162.60000112.4V123 S158 F164 L166V123-T136 HydrophobicContact CB-CG2 4.21Å; V123-T136 HydrophobicContact CG2-CG2 3.96Å; V123-T136 PolarHBondContact N-O 3.05Å; V123-T136 PolarHBondContact O-N 3.12Å; T136-S158 PolarHBondContact OG1-O 2.7Å; T136-F164 HydrophobicContact CG2-CE1 3.91Å; T136-F164 HydrophobicContact CG2-CZ 3.56Å; T136-L166 HydrophobicContact CG2-CD2 4.24Å
137V97Very high91.3Very high51 Ų5164.7 Ų64.731%0.30936%0.358SS..EExtended strand (participates in β ladder)trans-120.2121.7165-175.10000108.7Y122 L134Y122-V137 HydrophobicContact CD1-CB 4.43Å; Y122-V137 HydrophobicContact CD1-CG1 3.97Å; Y122-V137 HydrophobicContact CD1-CG2 3.65Å; Y122-V137 HydrophobicContact CE1-CG1 3.85Å; Y122-V137 HydrophobicContact CE1-CG2 4.02Å; L134-V137 HydrophobicContact CD1-CG2 3.91Å; L134-V137 HydrophobicContact CD2-CG2 4.06Å
138A97.6Very high91.4Very high0 Ų067 Ų670%037%0.37CS..EExtended strand (participates in β ladder)trans-110.1135.8177.200000111.4L121 L155 N156 Y157 L166L121-A138 HydrophobicContact CB-CB 4.34Å; L121-A138 PolarHBondContact N-O 2.85Å; L121-A138 PolarHBondContact O-N 2.72Å; A138-L155 HydrophobicContact CB-CB 4.34Å; A138-L155 HydrophobicContact CB-CD1 4.2Å; A138-N156 WeakPolarHBondContact CA-O 3.08Å; A138-Y157 HydrophobicContact CB-CD1 4.18Å; A138-Y157 HydrophobicContact CB-CG 4.42Å; A138-L166 HydrophobicContact CB-CD2 3.62Å
139T97.4Very high91.9Very high53 Ų5365.9 Ų65.933%0.32535%0.353SS..EExtended strand (participates in β ladder)trans-118.9143.5176.459.30000110.6L119 E120 L155 N156L119-T139 WeakPolarHBondContact O-CA 3.47Å; E120-T139 HydrophobicContact CG-CG2 4.45Å; T139-L155 CarbonylContact O-C 3.6Å; T139-L155 WeakPolarHBondContact O-CA 3.02Å; T139-N156 PolarHBondContact N-O 3Å; T139-N156 PolarHBondContact O-N 2.97Å; T139-N156 PolarHBondContact OG1-O 2.83Å
140G96.7Very high92.8Very high6 Ų661.3 Ų61.36%0.06233%0.326CS..EExtended strand (participates in β ladder)trans-149157.6-179.900000112.5L119L119-G140 PolarHBondContact N-O 2.87Å; L119-G140 PolarHBondContact O-N 2.88Å
141L95.4Very high93.5Very high116 Ų11660.4 Ų60.461%0.60730%0.304SS*.EExtended strand (participates in β ladder)trans-113.6129.4173.2-64.4177.7000109.5I78 R118I78-L141 HydrophobicContact CD1-CD2 3.67Å; R118-L141 HydrophobicContact CB-CD2 4.41Å; R118-L141 HydrophobicContact CG-CD2 4.44Å
142Y95.4Very high94Very high4 Ų456.4 Ų56.42%0.01629%0.293CS..EExtended strand (participates in β ladder)trans-116.4136.4175.4173.5-134.7000110.3F41 K116 Y117 P144 Q151 I153 I170 L172F41-Y142 HydrophobicContact CD1-CE1 4.33Å; F41-Y142 HydrophobicContact CE1-CE1 4.05Å; K116-Y142 WeakPolarHBondContact CA-O 3.43Å; Y117-Y142 AromaticContact CD2-CD1 3.6Å; Y117-Y142 HydrophobicContact CD2-CD1 3.6Å; Y117-Y142 HydrophobicContact CD2-CE1 4.27Å; Y117-Y142 HydrophobicContact CD2-CG 4.25Å; Y117-Y142 WeakPolarHBondContact CD2-O 3.49Å; Y117-Y142 HydrophobicContact CE2-CD1 4.12Å; Y117-Y142 HydrophobicContact CE2-CE1 4.35Å; Y117-Y142 HydrophobicContact CG-CD1 4.11Å; Y117-Y142 PolarHBondContact N-O 2.81Å; Y117-Y142 PolarHBondContact O-N 3.37Å; Y142-P144 HydrophobicContact CD1-CG 4.43Å; Y142-P144 HydrophobicContact CE1-CG 3.75Å; Y142-P144 HydrophobicContact CE2-CB 4.31Å; Y142-P144 HydrophobicContact CE2-CG 4.16Å; Y142-Q151 HydrophobicContact CE2-CB 4.32Å; Y142-I153 HydrophobicContact CD2-CD1 3.62Å; Y142-I153 HydrophobicContact CG-CD1 4.15Å; Y142-I170 HydrophobicContact CD1-CD1 3.65Å; Y142-I170 HydrophobicContact CD1-CG1 4.2Å; Y142-I170 HydrophobicContact CD1-CG2 4.01Å; Y142-I170 HydrophobicContact CD2-CG2 3.48Å; Y142-I170 VanDerWaalsContact CD2-CG2 3.48Å; Y142-I170 HydrophobicContact CE1-CD1 3.72Å; Y142-I170 HydrophobicContact CE1-CG1 3.84Å; Y142-I170 HydrophobicContact CE1-CG2 4Å; Y142-I170 HydrophobicContact CE2-CG2 3.49Å; Y142-I170 VanDerWaalsContact CE2-CG2 3.49Å; Y142-I170 HydrophobicContact CG-CD1 4.3Å; Y142-I170 HydrophobicContact CG-CG2 3.74Å; Y142-L172 WeakPolarHBondContact OH-CB 3.45Å; Y142-L172 PolarHBondContact OH-N 2.82Å
143Q94.3Very high94.1Very high84 Ų8453.2 Ų53.239%0.39328%0.278SS..  trans-141.5107.9172.1176.6170.9-16.600107.4K116 E145 Q151K116-Q143 HydrophobicContact CG-CB 4.3Å; K116-Q143 HydrophobicContact CG-CG 4.2Å; Q143-E145 PolarHBondContact O-N 3.25Å; Q143-E145 VanDerWaalsContact O-N 3.15Å; Q143-Q151 PolarHBondContact O-OE1 3.42Å
144P92.1Very high94.4Very high2 Ų255.5 Ų55.51%0.01330%0.296CS..  trans-63.4116.4-177.2-14.323.5000111.5E115 Y117 Y142 L172 N181E115-P144 WeakPolarHBondContact O-CD 3.3Å; Y117-P144 HydrophobicContact CE2-CG 3.8Å; Y142-P144 HydrophobicContact CD1-CG 4.43Å; Y142-P144 HydrophobicContact CE1-CG 3.75Å; Y142-P144 HydrophobicContact CE2-CB 4.31Å; Y142-P144 HydrophobicContact CE2-CG 4.16Å; P144-L172 HydrophobicContact CB-CD2 4.37Å; P144-L172 HydrophobicContact CG-CD2 3.93Å; P144-N181 HydrophobicContact CB-CB 4.16Å; P144-N181 VanDerWaalsContact O-CB 3.28Å; P144-N181 WeakPolarHBondContact O-CB 3.24Å
145E87.6Confident94.5Very high165 Ų16554.7 Ų54.777%0.77129%0.292SS*.SBendtrans-81-47.7172.1-69.2170.9-155.700111.4Q143 Q151Q143-E145 PolarHBondContact O-N 3.25Å; Q143-E145 VanDerWaalsContact O-N 3.15Å; E145-Q151 PolarHBondContact OE1-NE2 3.04Å
146K87.2Confident94.5Very high110 Ų11060.4 Ų60.448%0.47832%0.322SS..SBendtrans-138139.6174.2-170.2162.1-174.6162.50110V149 E198K146-V149 HydrophobicContact CB-CG2 4.44Å; K146-V149 HydrophobicContact CG-CG2 4.33Å; K146-E198 IonicContact NZ-OE1 3.86Å; K146-E198 IonicContact NZ-OE2 3.27Å; K146-E198 PolarHBondContact NZ-OE2 2.79Å
147T88Confident94.5Very high22 Ų2263.8 Ų63.814%0.13534%0.336CS..THydrogen-bonded Turntrans-74.3162.517553.80000111V149 L172 G180T147-V149 PolarHBondContact O-N 3.22Å; T147-L172 CarbonylContact C-O 3.24Å; T147-L172 WeakPolarHBondContact CA-O 3.46Å; T147-L172 WeakPolarHBondContact CB-O 3.04Å; T147-G180 WeakPolarHBondContact CG2-O 3.34Å
148N91.2Very high94.2Very high93 Ų9365.6 Ų65.650%0.49735%0.35SS..THydrogen-bonded Turntrans62.51.8-178.1-59.1-36.6000116.3R171 L172 T173N148-R171 VanDerWaalsContact C-CD 3.42Å; N148-R171 WeakPolarHBondContact O-CD 3.46Å; N148-L172 PolarHBondContact N-O 2.85Å; N148-T173 WeakPolarHBondContact OD1-CA 3.39Å; N148-T173 VanDerWaalsContact OD1-CB 3.25Å; N148-T173 WeakPolarHBondContact OD1-CB 3.5Å; N148-T173 VanDerWaalsContact OD1-CG2 3.27Å; N148-T173 WeakPolarHBondContact OD1-CG2 3.38Å; N148-T173 PolarHBondContact OD1-OG1 2.91Å
149V93.5Very high94Very high81 Ų8167.1 Ų67.149%0.49136%0.357SS..SBendtrans-106.2145.5174.8-178.10000110.2K146 T147 R171K146-V149 HydrophobicContact CB-CG2 4.44Å; K146-V149 HydrophobicContact CG-CG2 4.33Å; T147-V149 PolarHBondContact O-N 3.22Å; V149-R171 WeakPolarHBondContact O-CA 3.15Å; V149-R171 WeakPolarHBondContact O-CB 3.3Å; V149-R171 WeakPolarHBondContact O-CG 3.47Å
150F95.9Very high93.7Very high72 Ų7269.7 Ų69.732%0.31637%0.368SS..  trans-82.5125169.7-82.7-75.5000110.5E42 I44 I170 R171E42-F150 HydrophobicContact CG-CE1 4.27Å; E42-F150 HydrophobicContact CG-CZ 3.97Å; E42-F150 WeakPolarHBondContact OE1-CZ 3.09Å; I44-F150 HydrophobicContact CD1-CD1 4.45Å; I44-F150 HydrophobicContact CD1-CE1 3.67Å; I44-F150 HydrophobicContact CD1-CE2 4.13Å; I44-F150 HydrophobicContact CD1-CZ 3.46Å; I44-F150 VanDerWaalsContact CD1-CZ 3.46Å; I44-F150 HydrophobicContact CG1-CE1 3.82Å; I44-F150 HydrophobicContact CG1-CZ 4.01Å; F150-I170 WeakPolarHBondContact CA-O 3.47Å; F150-R171 HydrophobicContact CD1-CB 3.54Å; F150-R171 HydrophobicContact CD2-CB 4.27Å; F150-R171 HydrophobicContact CE1-CB 3.62Å; F150-R171 HydrophobicContact CE2-CB 4.35Å; F150-R171 HydrophobicContact CG-CB 3.89Å; F150-R171 HydrophobicContact CZ-CB 4.04Å
151Q96Very high93.5Very high46 Ų4669.9 Ų69.922%0.21537%0.369CS..EExtended strand (participates in β ladder)trans-105.5129.8169.3-166.4-176.738.700108.6Y142 Q143 E145 I153 S169 I170Y142-Q151 HydrophobicContact CE2-CB 4.32Å; Q143-Q151 PolarHBondContact O-OE1 3.42Å; E145-Q151 PolarHBondContact OE1-NE2 3.04Å; Q151-I153 HydrophobicContact CG-CD1 4.48Å; Q151-S169 CarbonylContact O-C 3.58Å; Q151-S169 VanDerWaalsContact O-CA 3.28Å; Q151-S169 WeakPolarHBondContact O-CA 3.5Å; Q151-I170 PolarHBondContact N-O 3.38Å; Q151-I170 PolarHBondContact O-N 3.17Å
152T96.9Very high93.3Very high99 Ų9972.6 Ų72.661%0.60738%0.384SS*.EExtended strand (participates in β ladder)trans-80131.3172.1-630000109.4L168 S169T152-L168 WeakPolarHBondContact CA-O 3.38Å; T152-S169 PolarHBondContact OG1-OG 2.92Å
153I95.7Very high93.2Very high6 Ų674.4 Ų74.43%0.03140%0.397CS..EExtended strand (participates in β ladder)trans-99.1126.3-176.5-55.1-53.6000109.1Y142 Q151 L155 L168 I170Y142-I153 HydrophobicContact CD2-CD1 3.62Å; Y142-I153 HydrophobicContact CG-CD1 4.15Å; Q151-I153 HydrophobicContact CG-CD1 4.48Å; I153-L155 HydrophobicContact CG2-CD2 4.27Å; I153-L155 PolarHBondContact O-N 3.42Å; I153-L168 HydrophobicContact CB-CD2 4.07Å; I153-L168 HydrophobicContact CG1-CD2 3.79Å; I153-L168 PolarHBondContact N-O 2.77Å; I153-I170 HydrophobicContact CD1-CG2 3.61Å; I153-I170 HydrophobicContact CG1-CG2 3.56Å
154P96.4Very high93.3Very high108 Ų10870.9 Ų70.970%0.70138%0.38SS*.PPolyproline II helixtrans-65.6119.8168.528.2-32.2000108.5
155L97.2Very high93.5Very high29 Ų2973.3 Ų73.315%0.15240%0.397CS..EExtended strand (participates in β ladder)trans-97.3133.9176.3-62.2-178.4000109.7L119 A138 T139 I153 Y157 L166 L168L119-L155 HydrophobicContact CD2-CD2 4.36Å; A138-L155 HydrophobicContact CB-CB 4.34Å; A138-L155 HydrophobicContact CB-CD1 4.2Å; T139-L155 CarbonylContact O-C 3.6Å; T139-L155 WeakPolarHBondContact O-CA 3.02Å; I153-L155 HydrophobicContact CG2-CD2 4.27Å; I153-L155 PolarHBondContact O-N 3.42Å; L155-Y157 HydrophobicContact CB-CD1 3.81Å; L155-Y157 HydrophobicContact CB-CE1 4.07Å; L155-L166 HydrophobicContact CD1-CB 4.39Å; L155-L166 HydrophobicContact CD1-CD2 4.01Å; L155-L166 HydrophobicContact CD1-CG 3.89Å; L155-L168 HydrophobicContact CD1-CB 3.88Å; L155-L168 HydrophobicContact CD2-CB 4.23Å; L155-L168 HydrophobicContact CG-CB 4.26Å
156N97.1Very high93.9Very high120 Ų12066 Ų6664%0.64236%0.363SS*.EExtended strand (participates in β ladder)trans-100.5114.2167.1-177.425000108.6A138 T139A138-N156 WeakPolarHBondContact CA-O 3.08Å; T139-N156 PolarHBondContact N-O 3Å; T139-N156 PolarHBondContact O-N 2.97Å; T139-N156 PolarHBondContact OG1-O 2.83Å
157Y95.8Very high94.4Very high73 Ų7362 Ų6229%0.28635%0.353SS..  trans-144.2157.3177.457.4-95.8000109.9A138 L155 F164 L166A138-Y157 HydrophobicContact CB-CD1 4.18Å; A138-Y157 HydrophobicContact CB-CG 4.42Å; L155-Y157 HydrophobicContact CB-CD1 3.81Å; L155-Y157 HydrophobicContact CB-CE1 4.07Å; Y157-F164 HydrophobicContact CD2-CD1 4.13Å; Y157-F164 AromaticContact CD2-CE1 3.83Å; Y157-F164 HydrophobicContact CD2-CE1 3.83Å; Y157-F164 AromaticContact CE2-CD1 3.66Å; Y157-F164 HydrophobicContact CE2-CD1 3.66Å; Y157-F164 AromaticContact CE2-CE1 3.65Å; Y157-F164 HydrophobicContact CE2-CE1 3.65Å; Y157-L166 HydrophobicContact CD1-CB 4.29Å; Y157-L166 HydrophobicContact CE1-CB 3.83Å; Y157-L166 PolarHBondContact OH-N 2.88Å; Y157-L166 VanDerWaalsContact OH-N 3.16Å
158S90.7Very high94.9Very high88 Ų8861 Ų6162%0.61535%0.347SS*.  trans-115.6132.9171.556.60000110T136T136-S158 PolarHBondContact OG1-O 2.7Å
159H92.9Very high95.2Very high32 Ų3257.5 Ų57.515%0.14833%0.33CS..  trans-145.9144.9171.7-161.9-93000107.6T53 I135 S161 F164T53-H159 PolarHBondContact O-NE2 3.39Å; T53-H159 PolarHBondContact OG1-CE1 3.46Å; I135-H159 PolarHBondContact O-CD2 3.46Å; I135-H159 VanDerWaalsContact O-CD2 3.3Å; H159-S161 PolarHBondContact ND1-N 3.26Å; H159-F164 HydrophobicContact CB-CB 4.08Å; H159-F164 HydrophobicContact CB-CD1 3.61Å; H159-F164 HydrophobicContact CB-CE1 4.25Å; H159-F164 HydrophobicContact CB-CG 3.87Å; H159-F164 AromaticContact CD2-CD2 3.71Å; H159-F164 AromaticContact CD2-CG 3.76Å; H159-F164 AromaticContact CE1-CD2 3.77Å; H159-F164 AromaticContact CE1-CG 3.86Å; H159-F164 AromaticContact CG-CD1 3.69Å; H159-F164 AromaticContact CG-CD2 3.88Å; H159-F164 AromaticContact CG-CG 3.44Å; H159-F164 VanDerWaalsContact CG-CG 3.44Å; H159-F164 WeakPolarHBondContact ND1-CB 3.09Å; H159-F164 AromaticContact ND1-CD2 3.91Å; H159-F164 AromaticContact ND1-CG 3.51Å; H159-F164 AromaticContact NE2-CD2 3.64Å
160I91.5Very high95.3Very high107 Ų10753.7 Ų53.755%0.54931%0.307SS..SBendtrans-74.2-31.9-176.1-168.8169.9000113G57G57-I160 VanDerWaalsContact CA-CG2 3.45Å
161S91.7Very high95.3Very high11 Ų1153.5 Ų53.58%0.07730%0.304CS..  trans-85.6124.1179.9179.60000111.7E51 H159 S163 F164E51-S161 PolarHBondContact OE1-OG 2.96Å; E51-S161 VanDerWaalsContact OE2-CB 3.24Å; E51-S161 WeakPolarHBondContact OE2-CB 3.02Å; E51-S161 PolarHBondContact OE2-OG 2.74Å; H159-S161 PolarHBondContact ND1-N 3.26Å; S161-S163 PolarHBondContact O-N 3.34Å; S161-S163 PolarHBondContact OG-N 2.9Å; S161-S163 PolarHBondContact OG-OG 3.49Å; S161-F164 WeakPolarHBondContact O-CB 3.38Å; S161-F164 PolarHBondContact O-N 3.42Å
162D91.9Very high95.3Very high173 Ų17351.3 Ų51.393%0.92529%0.294SS*.THydrogen-bonded Turntrans-64.2-17.7173.8-71.1-35.7000113.2
163S93.3Very high95.2Very high42 Ų4248.5 Ų48.529%0.29428%0.276SS..THydrogen-bonded Turntrans-85.9-11.3178.473.20000113.2P50 E51 S161P50-S163 WeakPolarHBondContact CD-O 3.4Å; P50-S163 WeakPolarHBondContact CD-OG 3.36Å; P50-S163 WeakPolarHBondContact CG-OG 3Å; E51-S163 VanDerWaalsContact CD-OG 3.25Å; E51-S163 WeakPolarHBondContact OE1-CB 3.25Å; E51-S163 PolarHBondContact OE1-OG 2.97Å; S161-S163 PolarHBondContact O-N 3.34Å; S161-S163 PolarHBondContact OG-N 2.9Å; S161-S163 PolarHBondContact OG-OG 3.49Å
164F95.8Very high95.2Very high10 Ų1049.2 Ų49.24%0.04428%0.282CS..  trans-70.8132172.5179.2-88.1000111.3Y47 T48 N49 I135 T136 Y157 H159 S161 L166Y47-F164 HydrophobicContact CD2-CE2 4.25Å; Y47-F164 AromaticContact CE2-CE2 3.7Å; Y47-F164 HydrophobicContact CE2-CE2 3.7Å; Y47-F164 HydrophobicContact CE2-CZ 4.3Å; T48-F164 CarbonylContact O-C 3.54Å; T48-F164 WeakPolarHBondContact O-CA 3.37Å; T48-F164 WeakPolarHBondContact O-CD2 3.31Å; N49-F164 HydrophobicContact CB-CD2 3.78Å; N49-F164 HydrophobicContact CB-CE2 4.16Å; I135-F164 HydrophobicContact CG2-CD2 4.46Å; I135-F164 HydrophobicContact CG2-CE2 3.73Å; I135-F164 HydrophobicContact CG2-CZ 4.42Å; T136-F164 HydrophobicContact CG2-CE1 3.91Å; T136-F164 HydrophobicContact CG2-CZ 3.56Å; Y157-F164 HydrophobicContact CD2-CD1 4.13Å; Y157-F164 AromaticContact CD2-CE1 3.83Å; Y157-F164 HydrophobicContact CD2-CE1 3.83Å; Y157-F164 AromaticContact CE2-CD1 3.66Å; Y157-F164 HydrophobicContact CE2-CD1 3.66Å; Y157-F164 AromaticContact CE2-CE1 3.65Å; Y157-F164 HydrophobicContact CE2-CE1 3.65Å; H159-F164 HydrophobicContact CB-CB 4.08Å; H159-F164 HydrophobicContact CB-CD1 3.61Å; H159-F164 HydrophobicContact CB-CE1 4.25Å; H159-F164 HydrophobicContact CB-CG 3.87Å; H159-F164 AromaticContact CD2-CD2 3.71Å; H159-F164 AromaticContact CD2-CG 3.76Å; H159-F164 AromaticContact CE1-CD2 3.77Å; H159-F164 AromaticContact CE1-CG 3.86Å; H159-F164 AromaticContact CG-CD1 3.69Å; H159-F164 AromaticContact CG-CD2 3.88Å; H159-F164 AromaticContact CG-CG 3.44Å; H159-F164 VanDerWaalsContact CG-CG 3.44Å; H159-F164 WeakPolarHBondContact ND1-CB 3.09Å; H159-F164 AromaticContact ND1-CD2 3.91Å; H159-F164 AromaticContact ND1-CG 3.51Å; H159-F164 AromaticContact NE2-CD2 3.64Å; S161-F164 WeakPolarHBondContact O-CB 3.38Å; S161-F164 PolarHBondContact O-N 3.42Å; F164-L166 HydrophobicContact CE1-CB 4.05Å; F164-L166 HydrophobicContact CZ-CB 4.3Å
165S96.6Very high95.1Very high53 Ų5344.5 Ų44.537%0.37125%0.251SS..EExtended strand (participates in β ladder)trans-143.9140.3173.560.60000113.3T48T48-S165 WeakPolarHBondContact CB-OG 3.38Å; T48-S165 PolarHBondContact N-O 2.9Å; T48-S165 PolarHBondContact O-N 3.5Å; T48-S165 PolarHBondContact OG1-OG 3.02Å
166L97.1Very high94.9Very high11 Ų1145.6 Ų45.66%0.05826%0.261CS..EExtended strand (participates in β ladder)trans-132.1122.8178.2-168.168.1000109.2I45 N46 Y47 M71 L121 V123 T136 A138 L155 Y157 F164I45-L166 HydrophobicContact CG2-CD1 3.85Å; N46-L166 WeakPolarHBondContact O-CA 3.32Å; Y47-L166 HydrophobicContact CD2-CD1 4.2Å; M71-L166 HydrophobicContact CE-CD1 4.24Å; L121-L166 HydrophobicContact CD2-CD1 4.38Å; L121-L166 HydrophobicContact CD2-CD2 3.87Å; L121-L166 HydrophobicContact CD2-CG 4.35Å; L121-L166 HydrophobicContact CG-CD2 4.5Å; V123-L166 HydrophobicContact CG2-CD2 4.16Å; T136-L166 HydrophobicContact CG2-CD2 4.24Å; A138-L166 HydrophobicContact CB-CD2 3.62Å; L155-L166 HydrophobicContact CD1-CB 4.39Å; L155-L166 HydrophobicContact CD1-CD2 4.01Å; L155-L166 HydrophobicContact CD1-CG 3.89Å; Y157-L166 HydrophobicContact CD1-CB 4.29Å; Y157-L166 HydrophobicContact CE1-CB 3.83Å; Y157-L166 PolarHBondContact OH-N 2.88Å; Y157-L166 VanDerWaalsContact OH-N 3.16Å; F164-L166 HydrophobicContact CE1-CB 4.05Å; F164-L166 HydrophobicContact CZ-CB 4.3Å
167G97.3Very high94.7Very high25 Ų2541.4 Ų41.426%0.25824%0.238SC..EExtended strand (participates in β ladder)trans-125.2139.2178.100000111.3I45 N46I45-G167 CarbonylContact C-O 3.56Å; I45-G167 WeakPolarHBondContact CA-O 3.42Å; N46-G167 PolarHBondContact N-O 3.28Å; N46-G167 PolarHBondContact O-N 3.4Å
168L97.8Very high94.6Very high1 Ų139.4 Ų39.41%0.00523%0.23CC..EExtended strand (participates in β ladder)trans-132132.4-180-173.4150.9000111.4I43 I44 I45 L119 L121 T152 I153 L155 I170I43-L168 HydrophobicContact CG2-CD1 3.87Å; I43-L168 HydrophobicContact CG2-CD2 4.07Å; I43-L168 HydrophobicContact CG2-CG 3.88Å; I44-L168 CarbonylContact O-C 3.57Å; I44-L168 WeakPolarHBondContact O-CA 3.48Å; I45-L168 HydrophobicContact CG1-CD1 4.12Å; I45-L168 HydrophobicContact CG1-CG 4.46Å; L119-L168 HydrophobicContact CD1-CD1 3.68Å; L119-L168 HydrophobicContact CD1-CD2 3.78Å; L119-L168 HydrophobicContact CD1-CG 4.43Å; L119-L168 HydrophobicContact CD2-CD1 3.8Å; L119-L168 HydrophobicContact CG-CD1 4.41Å; L121-L168 HydrophobicContact CD2-CD1 4.18Å; T152-L168 WeakPolarHBondContact CA-O 3.38Å; I153-L168 HydrophobicContact CB-CD2 4.07Å; I153-L168 HydrophobicContact CG1-CD2 3.79Å; I153-L168 PolarHBondContact N-O 2.77Å; L155-L168 HydrophobicContact CD1-CB 3.88Å; L155-L168 HydrophobicContact CD2-CB 4.23Å; L155-L168 HydrophobicContact CG-CB 4.26Å; L168-I170 HydrophobicContact CD2-CB 4.26Å
169S97.5Very high94.7Very high21 Ų2138 Ų3815%0.14721%0.212CC..EExtended strand (participates in β ladder)trans-123.9135170.7-53.80000110.1I43 I44 Q151 T152I43-S169 WeakPolarHBondContact CA-O 3.46Å; I44-S169 PolarHBondContact N-O 3.33Å; I44-S169 PolarHBondContact O-N 2.78Å; Q151-S169 CarbonylContact O-C 3.58Å; Q151-S169 VanDerWaalsContact O-CA 3.28Å; Q151-S169 WeakPolarHBondContact O-CA 3.5Å; T152-S169 PolarHBondContact OG1-OG 2.92Å
170I97.1Very high94.6Very high0 Ų037.7 Ų37.70%022%0.217CC..EExtended strand (participates in β ladder)trans-125.1141.4-176.5-176.8161.2000110.8F41 E42 I43 Y142 F150 Q151 I153 L168F41-I170 HydrophobicContact CD1-CD1 4Å; F41-I170 HydrophobicContact CD1-CG1 4.39Å; E42-I170 CarbonylContact O-C 3.59Å; E42-I170 WeakPolarHBondContact O-CA 3.48Å; I43-I170 HydrophobicContact CD1-CD1 3.63Å; I43-I170 HydrophobicContact CD1-CG1 4.22Å; I43-I170 HydrophobicContact CG1-CB 4.13Å; I43-I170 HydrophobicContact CG1-CD1 3.65Å; I43-I170 HydrophobicContact CG1-CG1 3.65Å; Y142-I170 HydrophobicContact CD1-CD1 3.65Å; Y142-I170 HydrophobicContact CD1-CG1 4.2Å; Y142-I170 HydrophobicContact CD1-CG2 4.01Å; Y142-I170 HydrophobicContact CD2-CG2 3.48Å; Y142-I170 VanDerWaalsContact CD2-CG2 3.48Å; Y142-I170 HydrophobicContact CE1-CD1 3.72Å; Y142-I170 HydrophobicContact CE1-CG1 3.84Å; Y142-I170 HydrophobicContact CE1-CG2 4Å; Y142-I170 HydrophobicContact CE2-CG2 3.49Å; Y142-I170 VanDerWaalsContact CE2-CG2 3.49Å; Y142-I170 HydrophobicContact CG-CD1 4.3Å; Y142-I170 HydrophobicContact CG-CG2 3.74Å; F150-I170 WeakPolarHBondContact CA-O 3.47Å; Q151-I170 PolarHBondContact N-O 3.38Å; Q151-I170 PolarHBondContact O-N 3.17Å; I153-I170 HydrophobicContact CD1-CG2 3.61Å; I153-I170 HydrophobicContact CG1-CG2 3.56Å; L168-I170 HydrophobicContact CD2-CB 4.26Å
171R95.6Very high94.6Very high68 Ų6835.4 Ų35.426%0.25721%0.206SC..EExtended strand (participates in β ladder)trans-129.6128.3175.5171166.565160.92.8109.6F41 E42 N148 V149 F150F41-R171 WeakPolarHBondContact CA-O 3.5Å; E42-R171 HydrophobicContact CB-CB 4.5Å; E42-R171 PolarHBondContact N-O 2.96Å; E42-R171 PolarHBondContact O-N 2.67Å; E42-R171 IonicContact OE1-CZ 3.06Å; E42-R171 IonicContact OE1-NE 2.7Å; E42-R171 IonicContact OE1-NH2 3.84Å; E42-R171 PolarHBondContact OE1-NH2 3.42Å; E42-R171 IonicContact OE2-NH2 2.85Å; N148-R171 VanDerWaalsContact C-CD 3.42Å; N148-R171 WeakPolarHBondContact O-CD 3.46Å; V149-R171 WeakPolarHBondContact O-CA 3.15Å; V149-R171 WeakPolarHBondContact O-CB 3.3Å; V149-R171 WeakPolarHBondContact O-CG 3.47Å; F150-R171 HydrophobicContact CD1-CB 3.54Å; F150-R171 HydrophobicContact CD2-CB 4.27Å; F150-R171 HydrophobicContact CE1-CB 3.62Å; F150-R171 HydrophobicContact CE2-CB 4.35Å; F150-R171 HydrophobicContact CG-CB 3.89Å; F150-R171 HydrophobicContact CZ-CB 4.04Å
172L95.8Very high94.6Very high0 Ų037.4 Ų37.40%021%0.214CC..EExtended strand (participates in β ladder)trans-100.2122.4169.4174.359.1000109.7F41 L113 Y142 P144 T147 N148 N181F41-L172 HydrophobicContact CD1-CB 4.47Å; F41-L172 HydrophobicContact CD1-CD1 4.2Å; F41-L172 HydrophobicContact CD2-CD1 4.44Å; F41-L172 HydrophobicContact CE1-CB 4.39Å; F41-L172 HydrophobicContact CE1-CD1 3.94Å; F41-L172 HydrophobicContact CE1-CD2 4.45Å; F41-L172 HydrophobicContact CE1-CG 4.49Å; F41-L172 HydrophobicContact CE2-CD1 4.17Å; F41-L172 HydrophobicContact CG-CD1 4.46Å; F41-L172 HydrophobicContact CZ-CD1 3.92Å; L113-L172 HydrophobicContact CD1-CD1 3.78Å; L113-L172 HydrophobicContact CD1-CD2 4Å; Y142-L172 WeakPolarHBondContact OH-CB 3.45Å; Y142-L172 PolarHBondContact OH-N 2.82Å; P144-L172 HydrophobicContact CB-CD2 4.37Å; P144-L172 HydrophobicContact CG-CD2 3.93Å; T147-L172 CarbonylContact C-O 3.24Å; T147-L172 WeakPolarHBondContact CA-O 3.46Å; T147-L172 WeakPolarHBondContact CB-O 3.04Å; N148-L172 PolarHBondContact N-O 2.85Å; L172-N181 WeakPolarHBondContact CD2-O 3.38Å
173T95.4Very high94.7Very high40 Ų4029.2 Ų29.225%0.24517%0.17CC..EExtended strand (participates in β ladder)trans-115.5123.6172.6-73.50000108.7G39 Y40 N148G39-T173 CarbonylContact C-O 3.48Å; G39-T173 VanDerWaalsContact CA-O 3.22Å; G39-T173 WeakPolarHBondContact CA-O 3.16Å; Y40-T173 PolarHBondContact N-O 3.35Å; Y40-T173 PolarHBondContact O-N 2.77Å; N148-T173 WeakPolarHBondContact OD1-CA 3.39Å; N148-T173 VanDerWaalsContact OD1-CB 3.25Å; N148-T173 WeakPolarHBondContact OD1-CB 3.5Å; N148-T173 VanDerWaalsContact OD1-CG2 3.27Å; N148-T173 WeakPolarHBondContact OD1-CG2 3.38Å; N148-T173 PolarHBondContact OD1-OG1 2.91Å
174C94.8Very high94.6Very high21 Ų2130.5 Ų30.514%0.14217%0.173CC..EExtended strand (participates in β ladder)trans-73161-178.3-59.30000113Y178 C183C174-Y178 WeakPolarHBondContact CB-O 3.42Å; C174-C183 WeakPolarHBondContact CA-SG 3.28Å; C174-C183 HydrophobicContact CB-CB 3.58Å; C174-C183 WeakPolarHBondContact CB-SG 3.41Å; C174-C183 WeakPolarHBondContact SG-CA 3.12Å; C174-C183 WeakPolarHBondContact SG-CB 3.41Å; C174-C183 CovalentContact SG-SG 2.04Å; C174-C183 PolarHBondContact SG-SG 3.36Å
175N94.2Very high94.5Very high10 Ų1033.5 Ų33.55%0.05319%0.189CC..PPolyproline II helixtrans-60.7160167.2-76.6-26.5000111.6V36 G38 K108 N110 N177 Y178V36-N175 PolarHBondContact O-ND2 3.15Å; G38-N175 PolarHBondContact O-N 3.29Å; K108-N175 WeakPolarHBondContact CE-OD1 3.41Å; K108-N175 PolarHBondContact NZ-OD1 3.49Å; N110-N175 PolarHBondContact OD1-ND2 2.98Å; N175-N177 PolarHBondContact O-N 3.01Å; N175-Y178 HydrophobicContact CB-CD2 4.02Å; N175-Y178 WeakPolarHBondContact O-CB 3.49Å; N175-Y178 PolarHBondContact O-N 3.36Å
176S92.2Very high94.3Very high52 Ų5235.2 Ų35.236%0.36419%0.19SC..THydrogen-bonded Turntrans-48.5134.8174.6-590000111.2E33 Y178E33-S176 WeakPolarHBondContact OE1-CB 3.33Å; E33-S176 PolarHBondContact OE1-OG 2.67Å; S176-Y178 WeakPolarHBondContact O-CD2 3.3Å; S176-Y178 PolarHBondContact O-N 2.82Å
177N93Very high94.2Very high32 Ų3234.7 Ų34.717%0.17119%0.188CC..THydrogen-bonded Turntrans63.37.6-177.7-48.6-73.9000115.5N175 F186 C187 S188N175-N177 PolarHBondContact O-N 3.01Å; N177-F186 HydrophobicContact CB-CD2 3.87Å; N177-F186 HydrophobicContact CB-CE2 3.46Å; N177-F186 VanDerWaalsContact CB-CE2 3.46Å; N177-F186 HydrophobicContact CB-CZ 4.07Å; N177-F186 CarbonylContact O-C 3.59Å; N177-F186 WeakPolarHBondContact O-CA 3.14Å; N177-C187 WeakPolarHBondContact CA-O 3.26Å; N177-C187 WeakPolarHBondContact CB-O 3.38Å; N177-C187 PolarHBondContact O-N 2.84Å; N177-S188 WeakPolarHBondContact OD1-CA 3.39Å; N177-S188 VanDerWaalsContact OD1-CB 3.26Å; N177-S188 WeakPolarHBondContact OD1-CB 3.49Å; N177-S188 PolarHBondContact OD1-OG 3.34Å
178Y94.4Very high94Very high30 Ų3035.5 Ų35.512%0.11819%0.189CC..EExtended strand (participates in β ladder)trans-107.4144174.1-77-87.2000112.5N35 V36 P37 C174 N175 S176 C183 L185 F186N35-Y178 PolarHBondContact O-OH 3.21Å; V36-Y178 VanDerWaalsContact C-CZ 3.44Å; V36-Y178 VanDerWaalsContact O-CE2 3.27Å; V36-Y178 WeakPolarHBondContact O-CE2 3.24Å; P37-Y178 HydrophobicContact CB-CD1 4.21Å; P37-Y178 HydrophobicContact CB-CE1 3.81Å; C174-Y178 WeakPolarHBondContact CB-O 3.42Å; N175-Y178 HydrophobicContact CB-CD2 4.02Å; N175-Y178 WeakPolarHBondContact O-CB 3.49Å; N175-Y178 PolarHBondContact O-N 3.36Å; S176-Y178 WeakPolarHBondContact O-CD2 3.3Å; S176-Y178 PolarHBondContact O-N 2.82Å; Y178-C183 WeakPolarHBondContact CD1-O 3.27Å; Y178-L185 CarbonylContact C-O 3.55Å; Y178-L185 WeakPolarHBondContact CA-O 3.32Å; Y178-F186 HydrophobicContact CD1-CB 4.23Å; Y178-F186 HydrophobicContact CD2-CD2 4.17Å; Y178-F186 HydrophobicContact CE1-CB 3.81Å; Y178-F186 HydrophobicContact CE1-CD2 4.23Å; Y178-F186 AromaticContact CE2-CD2 3.71Å; Y178-F186 HydrophobicContact CE2-CD2 3.71Å; Y178-F186 HydrophobicContact CE2-CE2 4.37Å; Y178-F186 AromaticContact CZ-CD2 3.75Å
179Y92.7Very high93.8Very high59 Ų5938.6 Ų38.623%0.23121%0.21CC..EExtended strand (participates in β ladder)trans-143.4179.8-172.1-59.7-102.1000111.8C183 D184 L185 C187 N199 G200Y179-C183 VanDerWaalsContact O-CA 3.3Å; Y179-C183 WeakPolarHBondContact O-CA 3.21Å; Y179-D184 PolarHBondContact O-N 2.8Å; Y179-L185 PolarHBondContact N-O 2.92Å; Y179-L185 PolarHBondContact O-N 3.35Å; Y179-C187 HydrophobicContact CD2-CB 4.18Å; Y179-C187 HydrophobicContact CE2-CB 4Å; Y179-C187 WeakPolarHBondContact CE2-O 3.43Å; Y179-N199 VanDerWaalsContact CB-O 3.3Å; Y179-N199 WeakPolarHBondContact CB-O 3.49Å; Y179-G200 VanDerWaalsContact CD1-N 3.33Å; Y179-G200 VanDerWaalsContact CD2-CA 3.45Å
180G90.6Very high93.4Very high25 Ų2542 Ų4226%0.25822%0.223SC..THydrogen-bonded Turntrans78.8165.1-176.300000112.9T147 K182 C183T147-G180 WeakPolarHBondContact CG2-O 3.34Å; G180-K182 PolarHBondContact O-N 3.4Å; G180-K182 VanDerWaalsContact O-N 3.14Å; G180-C183 PolarHBondContact O-N 2.85Å
181N90.9Very high92.9Very high59 Ų5946.7 Ų46.732%0.31625%0.254SS..THydrogen-bonded Turntrans-65.5-13.5-178.260.3-8.3000114.8P144 L172P144-N181 HydrophobicContact CB-CB 4.16Å; P144-N181 VanDerWaalsContact O-CB 3.28Å; P144-N181 WeakPolarHBondContact O-CB 3.24Å; L172-N181 WeakPolarHBondContact CD2-O 3.38Å
182K92.1Very high92.3Very high54 Ų5452.1 Ų52.124%0.23527%0.274CS..THydrogen-bonded Turntrans-101.9-7.9174.7-65.6168.3-177172.40113.8L113 E115 G180 D184L113-K182 WeakPolarHBondContact CB-O 3.23Å; E115-K182 HydrophobicContact CG-CD 4.41Å; E115-K182 HydrophobicContact CG-CG 4.47Å; E115-K182 WeakPolarHBondContact OE1-CE 3.38Å; E115-K182 IonicContact OE1-NZ 2.63Å; E115-K182 PolarHBondContact OE1-NZ 3.39Å; G180-K182 PolarHBondContact O-N 3.4Å; G180-K182 VanDerWaalsContact O-N 3.14Å; K182-D184 HydrophobicContact CB-CB 4.2Å; K182-D184 VanDerWaalsContact CB-CG 3.49Å; K182-D184 WeakPolarHBondContact CB-OD1 3.48Å; K182-D184 VanDerWaalsContact CD-OD2 3.31Å; K182-D184 WeakPolarHBondContact CD-OD2 3.41Å; K182-D184 PolarHBondContact O-N 2.9Å
183C94Very high91.9Very high0 Ų052.6 Ų52.60%028%0.278CS..THydrogen-bonded Turntrans50.940.3-170.3-56.20000113.7P37 G38 L113 C174 Y178 Y179 G180P37-C183 WeakPolarHBondContact CA-O 3.1Å; G38-C183 PolarHBondContact N-O 3.48Å; G38-C183 WeakPolarHBondContact O-CB 3.03Å; L113-C183 HydrophobicContact CD1-CB 4.29Å; C174-C183 WeakPolarHBondContact CA-SG 3.28Å; C174-C183 HydrophobicContact CB-CB 3.58Å; C174-C183 WeakPolarHBondContact CB-SG 3.41Å; C174-C183 WeakPolarHBondContact SG-CA 3.12Å; C174-C183 WeakPolarHBondContact SG-CB 3.41Å; C174-C183 CovalentContact SG-SG 2.04Å; C174-C183 PolarHBondContact SG-SG 3.36Å; Y178-C183 WeakPolarHBondContact CD1-O 3.27Å; Y179-C183 VanDerWaalsContact O-CA 3.3Å; Y179-C183 WeakPolarHBondContact O-CA 3.21Å; G180-C183 PolarHBondContact O-N 2.85Å
184D92.1Very high91.8Very high69 Ų6952.6 Ų52.637%0.36927%0.274SS..  trans-113.5-14.8-177.962.7-9.7000113.7Y179 K182 F186Y179-D184 PolarHBondContact O-N 2.8Å; K182-D184 HydrophobicContact CB-CB 4.2Å; K182-D184 VanDerWaalsContact CB-CG 3.49Å; K182-D184 WeakPolarHBondContact CB-OD1 3.48Å; K182-D184 VanDerWaalsContact CD-OD2 3.31Å; K182-D184 WeakPolarHBondContact CD-OD2 3.41Å; K182-D184 PolarHBondContact O-N 2.9Å; D184-F186 PolarHBondContact O-N 3.45Å
185L92.5Very high91.7Very high73 Ų7355.5 Ų55.538%0.38229%0.288SS..EExtended strand (participates in β ladder)trans-83.3108.8175.4177.254.6000110.7Y178 Y179 N199Y178-L185 CarbonylContact C-O 3.55Å; Y178-L185 WeakPolarHBondContact CA-O 3.32Å; Y179-L185 PolarHBondContact N-O 2.92Å; Y179-L185 PolarHBondContact O-N 3.35Å; L185-N199 VanDerWaalsContact CD2-O 3.31Å; L185-N199 WeakPolarHBondContact CD2-O 3.49Å
186F93.3Very high91.8Very high89 Ų8955.9 Ų55.939%0.3929%0.291SS..EExtended strand (participates in β ladder)trans-86.6126.9176.5-178.8-95.5000112N177 Y178 D184N177-F186 HydrophobicContact CB-CD2 3.87Å; N177-F186 HydrophobicContact CB-CE2 3.46Å; N177-F186 VanDerWaalsContact CB-CE2 3.46Å; N177-F186 HydrophobicContact CB-CZ 4.07Å; N177-F186 CarbonylContact O-C 3.59Å; N177-F186 WeakPolarHBondContact O-CA 3.14Å; Y178-F186 HydrophobicContact CD1-CB 4.23Å; Y178-F186 HydrophobicContact CD2-CD2 4.17Å; Y178-F186 HydrophobicContact CE1-CB 3.81Å; Y178-F186 HydrophobicContact CE1-CD2 4.23Å; Y178-F186 AromaticContact CE2-CD2 3.71Å; Y178-F186 HydrophobicContact CE2-CD2 3.71Å; Y178-F186 HydrophobicContact CE2-CE2 4.37Å; Y178-F186 AromaticContact CZ-CD2 3.75Å; D184-F186 PolarHBondContact O-N 3.45Å
187C94.3Very high91.7Very high1 Ų155.3 Ų55.31%0.00728%0.284CS..  trans-142.6121.4168.1-168.20000109.6N177 Y179 C196 G200N177-C187 WeakPolarHBondContact CA-O 3.26Å; N177-C187 WeakPolarHBondContact CB-O 3.38Å; N177-C187 PolarHBondContact O-N 2.84Å; Y179-C187 HydrophobicContact CD2-CB 4.18Å; Y179-C187 HydrophobicContact CE2-CB 4Å; Y179-C187 WeakPolarHBondContact CE2-O 3.43Å; C187-C196 HydrophobicContact CB-CB 3.89Å; C187-C196 WeakPolarHBondContact CB-SG 3.32Å; C187-C196 WeakPolarHBondContact SG-CB 3.04Å; C187-C196 CovalentContact SG-SG 2.04Å; C187-C196 PolarHBondContact SG-SG 2.87Å; C187-G200 VanDerWaalsContact CB-O 3.24Å; C187-G200 WeakPolarHBondContact CB-O 3.25Å
188S93.9Very high91.5Very high41 Ų4160.1 Ų60.129%0.28731%0.306SS..  trans-123.2125.7171-164.30000107.8N177 H190 Y194N177-S188 WeakPolarHBondContact OD1-CA 3.39Å; N177-S188 VanDerWaalsContact OD1-CB 3.26Å; N177-S188 WeakPolarHBondContact OD1-CB 3.49Å; N177-S188 PolarHBondContact OD1-OG 3.34Å; S188-H190 PolarHBondContact O-N 3.5Å; S188-Y194 VanDerWaalsContact O-CE2 3.28Å; S188-Y194 WeakPolarHBondContact O-CE2 3.24Å
189P92.5Very high91.3Very high66 Ų6662 Ų6243%0.42932%0.318SS..  trans-55135.3-176-28.536.2000112.4D195 C196P189-D195 WeakPolarHBondContact CG-OD1 3.32Å; P189-C196 HydrophobicContact CG-CB 4.45Å
190H89.5Confident91.3Very high92 Ų9259.2 Ų59.243%0.42631%0.307SS..BIsolated β-bridgetrans-113.3113179-169.482.8000109.9S188 W192 A193 Y194S188-H190 PolarHBondContact O-N 3.5Å; H190-W192 PolarHBondContact O-N 2.86Å; H190-A193 HydrophobicContact CB-CB 4.24Å; H190-A193 PolarHBondContact O-N 3.43Å; H190-Y194 HydrophobicContact CB-CD1 4.1Å; H190-Y194 HydrophobicContact CB-CE1 3.78Å; H190-Y194 HydrophobicContact CB-CE2 4.38Å; H190-Y194 PolarHBondContact N-O 2.97Å; H190-Y194 PolarHBondContact O-N 3.16Å; H190-Y194 VanDerWaalsContact O-N 3.16Å
191P88Confident91.3Very high100 Ų10064.9 Ų64.965%0.64932%0.321SS*.THydrogen-bonded Turntrans-52.1-27.3-165.5-31.234.8000116.6L205P191-L205 WeakPolarHBondContact O-CD1 3.12Å
192W82.4Confident91.5Very high182 Ų18265.4 Ų65.469%0.68932%0.321SS*.THydrogen-bonded Turntrans-110.11.9-175.2-45.7100.7000114.2H190 R208H190-W192 PolarHBondContact O-N 2.86Å; W192-R208 VanDerWaalsContact O-CZ 3.25Å; W192-R208 PolarHBondContact O-NE 3.44Å; W192-R208 PolarHBondContact O-NH2 2.04Å
193A86.4Confident91.6Very high10 Ų1067.2 Ų67.28%0.08333%0.332CS..THydrogen-bonded Turntrans-133-52.8-171.200000115.3H190 L205 R208 C213H190-A193 HydrophobicContact CB-CB 4.24Å; H190-A193 PolarHBondContact O-N 3.43Å; A193-L205 PolarHBondContact O-N 2.8Å; A193-R208 WeakPolarHBondContact O-CD 3.28Å; A193-C213 WeakPolarHBondContact O-CB 3.46Å
194Y93.3Very high91.6Very high39 Ų3969.3 Ų69.315%0.15335%0.346CS..EExtended strand (participates in β ladder)trans-159.6156.1-174.161.3-93.5000113.3S188 H190 K202 I203 C213S188-Y194 VanDerWaalsContact O-CE2 3.28Å; S188-Y194 WeakPolarHBondContact O-CE2 3.24Å; H190-Y194 HydrophobicContact CB-CD1 4.1Å; H190-Y194 HydrophobicContact CB-CE1 3.78Å; H190-Y194 HydrophobicContact CB-CE2 4.38Å; H190-Y194 PolarHBondContact N-O 2.97Å; H190-Y194 PolarHBondContact O-N 3.16Å; H190-Y194 VanDerWaalsContact O-N 3.16Å; Y194-K202 HydrophobicContact CD1-CD 4.04Å; Y194-K202 HydrophobicContact CD2-CB 3.93Å; Y194-K202 HydrophobicContact CD2-CD 3.96Å; Y194-K202 HydrophobicContact CD2-CG 3.64Å; Y194-K202 HydrophobicContact CE1-CD 3.98Å; Y194-K202 HydrophobicContact CE2-CD 3.88Å; Y194-K202 HydrophobicContact CE2-CG 3.79Å; Y194-K202 HydrophobicContact CG-CB 4.03Å; Y194-K202 HydrophobicContact CG-CD 4.05Å; Y194-K202 HydrophobicContact CG-CG 4.06Å; Y194-I203 CarbonylContact C-O 3.59Å; Y194-I203 WeakPolarHBondContact CA-O 3.38Å; Y194-I203 WeakPolarHBondContact CB-O 3.05Å; Y194-C213 HydrophobicContact CD1-CB 4.12Å; Y194-C213 HydrophobicContact CG-CB 4.44Å
195D94.6Very high91.6Very high83 Ų8369.4 Ų69.444%0.44435%0.346SS..EExtended strand (participates in β ladder)trans-106179.1165-154.4-11.6000110.3P189 K202 I203P189-D195 WeakPolarHBondContact CG-OD1 3.32Å; D195-K202 CarbonylContact O-C 3.59Å; D195-K202 WeakPolarHBondContact O-CA 3.5Å; D195-I203 PolarHBondContact N-O 3.3Å; D195-I203 PolarHBondContact O-N 2.84Å
196C94.3Very high91.4Very high18 Ų1872.7 Ų72.712%0.12236%0.359CS..EExtended strand (participates in β ladder)trans-116.9129.9-179.4-61.30000111.6C187 P189 R201C187-C196 HydrophobicContact CB-CB 3.89Å; C187-C196 WeakPolarHBondContact CB-SG 3.32Å; C187-C196 WeakPolarHBondContact SG-CB 3.04Å; C187-C196 CovalentContact SG-SG 2.04Å; C187-C196 PolarHBondContact SG-SG 2.87Å; P189-C196 HydrophobicContact CG-CB 4.45Å; C196-R201 WeakPolarHBondContact CA-O 3.42Å
197D91.4Very high91.1Very high39 Ų3968.7 Ų68.721%0.20934%0.343CS..  trans-74174.7172.988.6-14.9000112.3N199 G200 R201 I203D197-N199 PolarHBondContact O-N 2.78Å; D197-N199 VanDerWaalsContact OD1-C 3.23Å; D197-N199 VanDerWaalsContact OD1-CA 3.24Å; D197-N199 WeakPolarHBondContact OD1-CA 3.23Å; D197-N199 WeakPolarHBondContact OD1-CB 3.4Å; D197-N199 PolarHBondContact OD1-N 2.89Å; D197-N199 PolarHBondContact OD2-ND2 2.85Å; D197-G200 PolarHBondContact O-N 2.63Å; D197-G200 PolarHBondContact OD1-N 2.78Å; D197-R201 PolarHBondContact N-O 3.48Å; D197-R201 WeakPolarHBondContact OD1-CB 3.05Å; D197-R201 PolarHBondContact OD1-N 2.03Å; D197-I203 HydrophobicContact CB-CD1 3.79Å; D197-I203 HydrophobicContact CB-CG1 4.02Å
198E89.1Confident90.9Very high133 Ų13371.5 Ų71.562%0.62135%0.353SS*.THydrogen-bonded Turntrans-61.3-14.5178.865.6167.1164.700114.3K146K146-E198 IonicContact NZ-OE1 3.86Å; K146-E198 IonicContact NZ-OE2 3.27Å; K146-E198 PolarHBondContact NZ-OE2 2.79Å
199N89.5Confident90.7Very high69 Ų6973.4 Ų73.437%0.36936%0.358SS..THydrogen-bonded Turntrans-103.80.6178.9-53.3-72.6000112.7Y179 L185 D197 R201Y179-N199 VanDerWaalsContact CB-O 3.3Å; Y179-N199 WeakPolarHBondContact CB-O 3.49Å; L185-N199 VanDerWaalsContact CD2-O 3.31Å; L185-N199 WeakPolarHBondContact CD2-O 3.49Å; D197-N199 PolarHBondContact O-N 2.78Å; D197-N199 VanDerWaalsContact OD1-C 3.23Å; D197-N199 VanDerWaalsContact OD1-CA 3.24Å; D197-N199 WeakPolarHBondContact OD1-CA 3.23Å; D197-N199 WeakPolarHBondContact OD1-CB 3.4Å; D197-N199 PolarHBondContact OD1-N 2.89Å; D197-N199 PolarHBondContact OD2-ND2 2.85Å; N199-R201 HydrophobicContact CB-CG 4.38Å
200G91.7Very high90.4Very high2 Ų271.8 Ų71.82%0.02135%0.353CS..SBendtrans78.220.5-176.100000115Y179 C187 D197Y179-G200 VanDerWaalsContact CD1-N 3.33Å; Y179-G200 VanDerWaalsContact CD2-CA 3.45Å; C187-G200 VanDerWaalsContact CB-O 3.24Å; C187-G200 WeakPolarHBondContact CB-O 3.25Å; D197-G200 PolarHBondContact O-N 2.63Å; D197-G200 PolarHBondContact OD1-N 2.78Å
201R91.8Very high90.3Very high144 Ų14473.8 Ų73.854%0.54337%0.371SS..  trans-86.1143.7172.4-56.4173.6174.7179.2-3.2109.5C196 D197 N199 I203C196-R201 WeakPolarHBondContact CA-O 3.42Å; D197-R201 PolarHBondContact N-O 3.48Å; D197-R201 WeakPolarHBondContact OD1-CB 3.05Å; D197-R201 PolarHBondContact OD1-N 2.03Å; N199-R201 HydrophobicContact CB-CG 4.38Å; R201-I203 PolarHBondContact O-N 3.03Å
202K94.4Very high90.3Very high70 Ų7073 Ų7330%0.30436%0.361SS..EExtended strand (participates in β ladder)trans-73.6123.6179.7-61.2-179.8-177.4175.60110.8Y194 D195 N212Y194-K202 HydrophobicContact CD1-CD 4.04Å; Y194-K202 HydrophobicContact CD2-CB 3.93Å; Y194-K202 HydrophobicContact CD2-CD 3.96Å; Y194-K202 HydrophobicContact CD2-CG 3.64Å; Y194-K202 HydrophobicContact CE1-CD 3.98Å; Y194-K202 HydrophobicContact CE2-CD 3.88Å; Y194-K202 HydrophobicContact CE2-CG 3.79Å; Y194-K202 HydrophobicContact CG-CB 4.03Å; Y194-K202 HydrophobicContact CG-CD 4.05Å; Y194-K202 HydrophobicContact CG-CG 4.06Å; D195-K202 CarbonylContact O-C 3.59Å; D195-K202 WeakPolarHBondContact O-CA 3.5Å; K202-N212 PolarHBondContact NZ-OD1 3.43Å
203I95.5Very high90.7Very high92 Ų9264.3 Ų64.347%0.47233%0.329SS..EExtended strand (participates in β ladder)trans-96105169.2-57171.4000107.1Y194 D195 D197 R201 L205Y194-I203 CarbonylContact C-O 3.59Å; Y194-I203 WeakPolarHBondContact CA-O 3.38Å; Y194-I203 WeakPolarHBondContact CB-O 3.05Å; D195-I203 PolarHBondContact N-O 3.3Å; D195-I203 PolarHBondContact O-N 2.84Å; D197-I203 HydrophobicContact CB-CD1 3.79Å; D197-I203 HydrophobicContact CB-CG1 4.02Å; R201-I203 PolarHBondContact O-N 3.03Å; I203-L205 PolarHBondContact O-N 3.19Å
204C93.8Very high90.7Very high44 Ų4468.6 Ų68.630%0.29735%0.35SS..EExtended strand (participates in β ladder)trans-63.9137.1-180-54.90000111.8R208 C213C204-R208 HydrophobicContact CB-CB 4.05Å; C204-R208 WeakPolarHBondContact CB-O 3.4Å; C204-C213 WeakPolarHBondContact CA-SG 3.26Å; C204-C213 HydrophobicContact CB-CB 3.6Å; C204-C213 WeakPolarHBondContact CB-SG 3.35Å; C204-C213 PolarHBondContact N-SG 3.26Å; C204-C213 VanDerWaalsContact SG-CA 3.53Å; C204-C213 WeakPolarHBondContact SG-CB 3.32Å; C204-C213 CovalentContact SG-SG 2.03Å; C204-C213 PolarHBondContact SG-SG 3.34Å
205L91.2Very high90.3Very high70 Ų7070.8 Ų70.837%0.36636%0.364SS..PPolyproline II helixtrans-66.2166.3173.1-62.3-178.5000111.4P191 A193 I203 G207 R208P191-L205 WeakPolarHBondContact O-CD1 3.12Å; A193-L205 PolarHBondContact O-N 2.8Å; I203-L205 PolarHBondContact O-N 3.19Å; L205-G207 PolarHBondContact O-N 3.12Å; L205-R208 WeakPolarHBondContact O-CB 3.36Å; L205-R208 PolarHBondContact O-N 2.88Å
206H89.6Confident89.7Confident142 Ų14268.7 Ų68.766%0.65735%0.352SS*.THydrogen-bonded Turntrans-52.6130.3-176.417965.6000112.2R208 K220H206-R208 VanDerWaalsContact C-N 3.33Å; H206-K220 PolarHBondContact NE2-O 3.43Å
207G85Confident89.3Confident5 Ų568.8 Ų68.85%0.05235%0.352CS..THydrogen-bonded Turntrans70.921.4-177.400000115.2L205 D217L205-G207 PolarHBondContact O-N 3.12Å; G207-D217 PolarHBondContact O-N 3.43Å
208R90.2Very high88.9Confident60 Ų6068.8 Ų68.823%0.22635%0.349CS..EExtended strand (participates in β ladder)trans-121.1154.7168.6-71.6174.9168.8-802.5112.7W192 A193 C204 L205 H206 C213 I215 I216W192-R208 VanDerWaalsContact O-CZ 3.25Å; W192-R208 PolarHBondContact O-NE 3.44Å; W192-R208 PolarHBondContact O-NH2 2.04Å; A193-R208 WeakPolarHBondContact O-CD 3.28Å; C204-R208 HydrophobicContact CB-CB 4.05Å; C204-R208 WeakPolarHBondContact CB-O 3.4Å; L205-R208 WeakPolarHBondContact O-CB 3.36Å; L205-R208 PolarHBondContact O-N 2.88Å; H206-R208 VanDerWaalsContact C-N 3.33Å; R208-C213 HydrophobicContact CB-CB 4.41Å; R208-C213 WeakPolarHBondContact CD-O 3.41Å; R208-C213 PolarHBondContact NH1-O 3.03Å; R208-I215 CarbonylContact C-O 3.6Å; R208-I215 VanDerWaalsContact CA-O 3.28Å; R208-I215 WeakPolarHBondContact CA-O 3.4Å; R208-I216 HydrophobicContact CG-CG1 4.23Å
209H89.7Confident88.6Confident81 Ų8163.7 Ų63.738%0.37533%0.328SS..EExtended strand (participates in β ladder)trans-158.3-177176.164.9106000111.5C213 I215H209-C213 CarbonylContact O-C 3.25Å; H209-C213 WeakPolarHBondContact O-CA 3.34Å; H209-I215 VanDerWaalsContact CE1-CG2 3.48Å; H209-I215 WeakPolarHBondContact CE1-CG2 3.37Å; H209-I215 PolarHBondContact N-O 2.9Å; H209-I215 WeakPolarHBondContact NE2-CG2 3.35Å; H209-I215 WeakPolarHBondContact O-CB 3.28Å; H209-I215 PolarHBondContact O-N 3.12Å; H209-I215 VanDerWaalsContact O-N 3.16Å
210G86.9Confident88.4Confident32 Ų3265.6 Ų65.633%0.3333%0.333SS..SBendtrans91.7162.5-171.500000111.9N212 C213G210-N212 PolarHBondContact O-N 2.8Å; G210-N212 VanDerWaalsContact O-N 3.12Å; G210-C213 PolarHBondContact O-N 3.11Å
211V87.7Confident87.9Confident134 Ų13468.8 Ų68.881%0.81235%0.348SS*.THydrogen-bonded Turntrans-59.3-27.1-175-179.70000112.3
212N87.1Confident87.3Confident83 Ų8366.9 Ų66.944%0.44435%0.346SS..THydrogen-bonded Turntrans-108.14.3178.2-68.2-50.4000114.2K202 G210 D214K202-N212 PolarHBondContact NZ-OD1 3.43Å; G210-N212 PolarHBondContact O-N 2.8Å; G210-N212 VanDerWaalsContact O-N 3.12Å; N212-D214 HydrophobicContact CB-CB 4.29Å; N212-D214 PolarHBondContact O-N 3.03Å
213C91Very high86.6Confident1 Ų167.9 Ų67.91%0.00736%0.359CS..SBendtrans5625.4-173.4-51.20000113.7A193 Y194 C204 R208 H209 G210A193-C213 WeakPolarHBondContact O-CB 3.46Å; Y194-C213 HydrophobicContact CD1-CB 4.12Å; Y194-C213 HydrophobicContact CG-CB 4.44Å; C204-C213 WeakPolarHBondContact CA-SG 3.26Å; C204-C213 HydrophobicContact CB-CB 3.6Å; C204-C213 WeakPolarHBondContact CB-SG 3.35Å; C204-C213 PolarHBondContact N-SG 3.26Å; C204-C213 VanDerWaalsContact SG-CA 3.53Å; C204-C213 WeakPolarHBondContact SG-CB 3.32Å; C204-C213 CovalentContact SG-SG 2.03Å; C204-C213 PolarHBondContact SG-SG 3.34Å; R208-C213 HydrophobicContact CB-CB 4.41Å; R208-C213 WeakPolarHBondContact CD-O 3.41Å; R208-C213 PolarHBondContact NH1-O 3.03Å; H209-C213 CarbonylContact O-C 3.25Å; H209-C213 WeakPolarHBondContact O-CA 3.34Å; G210-C213 PolarHBondContact O-N 3.11Å
214D86.1Confident85.7Confident99 Ų9964.6 Ų64.653%0.52934%0.344SS..  trans-80.9-29.3-179.550-25.6000112.5N212N212-D214 HydrophobicContact CB-CB 4.29Å; N212-D214 PolarHBondContact O-N 3.03Å
215I85.5Confident84.9Confident86 Ų8665.6 Ų65.644%0.44135%0.35SS..EExtended strand (participates in β ladder)trans-79.7124.6178.8-44.1176.6000109.9R208 H209R208-I215 CarbonylContact C-O 3.6Å; R208-I215 VanDerWaalsContact CA-O 3.28Å; R208-I215 WeakPolarHBondContact CA-O 3.4Å; H209-I215 VanDerWaalsContact CE1-CG2 3.48Å; H209-I215 WeakPolarHBondContact CE1-CG2 3.37Å; H209-I215 PolarHBondContact N-O 2.9Å; H209-I215 WeakPolarHBondContact NE2-CG2 3.35Å; H209-I215 WeakPolarHBondContact O-CB 3.28Å; H209-I215 PolarHBondContact O-N 3.12Å; H209-I215 VanDerWaalsContact O-N 3.16Å
216I83Confident83.9Confident38 Ų3871.8 Ų71.820%0.19537%0.374CS..EExtended strand (participates in β ladder)trans-101.2123.4-179.5-60.7167.7000110.4R208 Y218 I221R208-I216 HydrophobicContact CG-CG1 4.23Å; I216-Y218 HydrophobicContact CB-CD2 4.32Å; I216-Y218 HydrophobicContact CB-CE1 4.48Å; I216-Y218 HydrophobicContact CB-CE2 3.67Å; I216-Y218 WeakPolarHBondContact CD1-OH 3.33Å; I216-Y218 HydrophobicContact CG2-CD1 4.01Å; I216-Y218 HydrophobicContact CG2-CD2 3.94Å; I216-Y218 HydrophobicContact CG2-CE1 3.68Å; I216-Y218 HydrophobicContact CG2-CE2 3.59Å; I216-Y218 HydrophobicContact CG2-CG 4.11Å; I216-Y218 VanDerWaalsContact CG2-CZ 3.43Å; I216-Y218 WeakPolarHBondContact O-CD2 3.46Å; I216-Y218 PolarHBondContact O-N 3.44Å; I216-I221 HydrophobicContact CG2-CD1 3.56Å; I216-I221 HydrophobicContact CG2-CG1 4.49Å
217D85.2Confident83Confident21 Ų2173.3 Ų73.311%0.11239%0.387CS..  trans-90.584.1171.6-172.1-6.4000109.5G207 C219 K220 I221 N232G207-D217 PolarHBondContact O-N 3.43Å; D217-C219 PolarHBondContact O-N 3.35Å; D217-C219 VanDerWaalsContact O-N 3.14Å; D217-C219 WeakPolarHBondContact OD1-CB 3.17Å; D217-C219 PolarHBondContact OD1-N 2.7Å; D217-K220 HydrophobicContact CB-CB 4.33Å; D217-K220 HydrophobicContact CB-CD 4.22Å; D217-K220 HydrophobicContact CB-CG 4.42Å; D217-K220 PolarHBondContact O-N 2.85Å; D217-K220 WeakPolarHBondContact OD2-CD 3.4Å; D217-K220 WeakPolarHBondContact OD2-CE 3.37Å; D217-K220 WeakPolarHBondContact OD2-CG 3.48Å; D217-K220 IonicContact OD2-NZ 2.74Å; D217-K220 PolarHBondContact OD2-NZ 2.82Å; D217-I221 PolarHBondContact O-N 3.29Å; D217-N232 PolarHBondContact OD1-ND2 2.67Å
218Y82.1Confident82.6Confident38 Ų3874.8 Ų74.815%0.14940%0.395CS..Hα-helixtrans-58-24.9178.1-66.3-81.6000113.1I216 K220 H222 N232 H237I216-Y218 HydrophobicContact CB-CD2 4.32Å; I216-Y218 HydrophobicContact CB-CE1 4.48Å; I216-Y218 HydrophobicContact CB-CE2 3.67Å; I216-Y218 WeakPolarHBondContact CD1-OH 3.33Å; I216-Y218 HydrophobicContact CG2-CD1 4.01Å; I216-Y218 HydrophobicContact CG2-CD2 3.94Å; I216-Y218 HydrophobicContact CG2-CE1 3.68Å; I216-Y218 HydrophobicContact CG2-CE2 3.59Å; I216-Y218 HydrophobicContact CG2-CG 4.11Å; I216-Y218 VanDerWaalsContact CG2-CZ 3.43Å; I216-Y218 WeakPolarHBondContact O-CD2 3.46Å; I216-Y218 PolarHBondContact O-N 3.44Å; Y218-K220 VanDerWaalsContact C-N 3.28Å; Y218-K220 PolarHBondContact O-N 2.75Å; Y218-H222 CarbonylContact O-C 3.45Å; Y218-H222 WeakPolarHBondContact O-CA 3.03Å; Y218-H222 WeakPolarHBondContact O-CB 3.44Å; Y218-H222 PolarHBondContact O-N 2.91Å; Y218-H222 VanDerWaalsContact O-O 3.06Å; Y218-N232 WeakPolarHBondContact CA-OD1 3.35Å; Y218-N232 WeakPolarHBondContact CB-OD1 3.43Å; Y218-N232 PolarHBondContact N-OD1 2.92Å; Y218-H237 HydrophobicContact CE1-CB 4.45Å; Y218-H237 WeakPolarHBondContact CE1-O 3.42Å; Y218-H237 HydrophobicContact CE2-CB 4.4Å; Y218-H237 VanDerWaalsContact CZ-CA 3.45Å; Y218-H237 VanDerWaalsContact CZ-O 3.31Å; Y218-H237 WeakPolarHBondContact OH-CA 3.37Å; Y218-H237 VanDerWaalsContact OH-CB 3.25Å; Y218-H237 WeakPolarHBondContact OH-CB 3.44Å; Y218-H237 PolarHBondContact OH-CD2 2.9Å; Y218-H237 VanDerWaalsContact OH-CD2 3.28Å
219C83.9Confident82.1Confident27 Ų2781.6 Ų81.618%0.18242%0.421CS..Hα-helixtrans-69.3-21172.8-670000114D217 P223 C230 K231 N232D217-C219 PolarHBondContact O-N 3.35Å; D217-C219 VanDerWaalsContact O-N 3.14Å; D217-C219 WeakPolarHBondContact OD1-CB 3.17Å; D217-C219 PolarHBondContact OD1-N 2.7Å; C219-P223 WeakPolarHBondContact O-CA 3.3Å; C219-C230 WeakPolarHBondContact CA-SG 3.47Å; C219-C230 HydrophobicContact CB-CB 3.7Å; C219-C230 WeakPolarHBondContact CB-SG 3.4Å; C219-C230 VanDerWaalsContact SG-C 3.54Å; C219-C230 WeakPolarHBondContact SG-CB 3.39Å; C219-C230 CovalentContact SG-SG 2.03Å; C219-C230 PolarHBondContact SG-SG 2.72Å; C219-K231 PolarHBondContact SG-N 3.06Å; C219-N232 PolarHBondContact N-OD1 2.89Å; C219-N232 PolarHBondContact SG-OD1 3.36Å; C219-N232 VanDerWaalsContact SG-OD1 3.42Å
220K85.7Confident81.8Confident109 Ų10980 Ų8047%0.47442%0.418SS..Hα-helixtrans-92.3-38.6172.5-76.3177.2-171.6149.60113.2H206 D217 Y218H206-K220 PolarHBondContact NE2-O 3.43Å; D217-K220 HydrophobicContact CB-CB 4.33Å; D217-K220 HydrophobicContact CB-CD 4.22Å; D217-K220 HydrophobicContact CB-CG 4.42Å; D217-K220 PolarHBondContact O-N 2.85Å; D217-K220 WeakPolarHBondContact OD2-CD 3.4Å; D217-K220 WeakPolarHBondContact OD2-CE 3.37Å; D217-K220 WeakPolarHBondContact OD2-CG 3.48Å; D217-K220 IonicContact OD2-NZ 2.74Å; D217-K220 PolarHBondContact OD2-NZ 2.82Å; Y218-K220 VanDerWaalsContact C-N 3.28Å; Y218-K220 PolarHBondContact O-N 2.75Å
221I80.9Confident81.6Confident68 Ų6884.6 Ų84.635%0.34943%0.429SS..Hα-helixtrans-70.5-43.1177.1-55.1-171.7000110I216 D217I216-I221 HydrophobicContact CG2-CD1 3.56Å; I216-I221 HydrophobicContact CG2-CG1 4.49Å; D217-I221 PolarHBondContact O-N 3.29Å
222H79.5Confident81.3Confident104 Ų10480.8 Ų80.848%0.48140%0.404SS..SBendtrans-123.283.6178.9-57.698.6000109Y218 R239Y218-H222 CarbonylContact O-C 3.45Å; Y218-H222 WeakPolarHBondContact O-CA 3.03Å; Y218-H222 WeakPolarHBondContact O-CB 3.44Å; Y218-H222 PolarHBondContact O-N 2.91Å; Y218-H222 VanDerWaalsContact O-O 3.06Å; H222-R239 WeakPolarHBondContact O-CD 3.46Å; H222-R239 PolarHBondContact O-NE 3.31Å; H222-R239 PolarHBondContact O-NH1 3.16Å
223P79.2Confident80.5Confident92 Ų9279 Ų7960%0.59739%0.394SS*.PPolyproline II helixtrans-64.5142.1179.625.9-33.9000112C219 R239C219-P223 WeakPolarHBondContact O-CA 3.3Å; P223-R239 PolarHBondContact O-NH1 2.97Å
224C77.2Confident79.1Confident22 Ų2285.1 Ų85.115%0.14943%0.434CS..PPolyproline II helixtrans-73.8159.4172-63.30000110.3T228 C230 R239 C241C224-T228 WeakPolarHBondContact CB-OG1 3.44Å; C224-C230 HydrophobicContact CB-CB 4.29Å; C224-C230 WeakPolarHBondContact SG-CB 3.31Å; C224-C230 PolarHBondContact SG-SG 3.5Å; C224-R239 VanDerWaalsContact CA-NH1 3.33Å; C224-R239 VanDerWaalsContact N-NH1 3.17Å; C224-C241 HydrophobicContact CB-CB 3.89Å; C224-C241 WeakPolarHBondContact CB-SG 3.02Å; C224-C241 VanDerWaalsContact SG-CA 3.52Å; C224-C241 WeakPolarHBondContact SG-CB 3.44Å; C224-C241 CovalentContact SG-SG 2.04Å; C224-C241 PolarHBondContact SG-SG 2.89Å
225P75.6Confident77.7Confident66 Ų6691.5 Ų91.543%0.42945%0.451SS..PPolyproline II helixtrans-54.3154.2175.6-28.438.2000112.8T228 C251P225-T228 HydrophobicContact CB-CG2 4.28Å; P225-T228 WeakPolarHBondContact O-CB 3.4Å; P225-T228 WeakPolarHBondContact O-CG2 3.24Å; P225-T228 PolarHBondContact O-N 2.99Å; P225-T228 PolarHBondContact O-OG1 2.88Å; P225-C251 HydrophobicContact CG-CB 4.46Å
226K70.7Confident76.2Confident199 Ų19992 Ų9287%0.86545%0.451SS*.THydrogen-bonded Turntrans-54.1144.6178.2-67.2-177178.5179.40110.5T228K226-T228 VanDerWaalsContact C-N 3.34Å
227N70.8Confident75.2Confident175 Ų17597 Ų9794%0.93647%0.473SS*.THydrogen-bonded Turntrans68.220.9-177.6-50.4-25.2000115.9
228T76.2Confident74.3Confident35 Ų35102.6 Ų102.622%0.21549%0.493CS..  trans-116.2157.317471.70000110.9C224 P225 K226 C243 C251C224-T228 WeakPolarHBondContact CB-OG1 3.44Å; P225-T228 HydrophobicContact CB-CG2 4.28Å; P225-T228 WeakPolarHBondContact O-CB 3.4Å; P225-T228 WeakPolarHBondContact O-CG2 3.24Å; P225-T228 PolarHBondContact O-N 2.99Å; P225-T228 PolarHBondContact O-OG1 2.88Å; K226-T228 VanDerWaalsContact C-N 3.34Å; T228-C243 WeakPolarHBondContact CG2-SG 3.37Å; T228-C251 HydrophobicContact CG2-CB 3.98Å
229R80.1Confident74Confident203 Ų203103.2 Ų103.277%0.76650%0.495SS*.EExtended strand (participates in β ladder)trans-98.2131173.4-66.3-176.9179.4-171-0.2109.8C241 I242R229-C241 CarbonylContact O-C 3.53Å; R229-I242 HydrophobicContact CB-CB 4.28Å; R229-I242 PolarHBondContact N-O 2.86Å; R229-I242 PolarHBondContact O-N 3.31Å
230C83.4Confident73.5Confident47 Ų47105.9 Ų105.932%0.31850%0.504SS..EExtended strand (participates in β ladder)trans-99.6143.3174.5-168.50000111.4C219 C224C219-C230 WeakPolarHBondContact CA-SG 3.47Å; C219-C230 HydrophobicContact CB-CB 3.7Å; C219-C230 WeakPolarHBondContact CB-SG 3.4Å; C219-C230 VanDerWaalsContact SG-C 3.54Å; C219-C230 WeakPolarHBondContact SG-CB 3.39Å; C219-C230 CovalentContact SG-SG 2.03Å; C219-C230 PolarHBondContact SG-SG 2.72Å; C224-C230 HydrophobicContact CB-CB 4.29Å; C224-C230 WeakPolarHBondContact SG-CB 3.31Å; C224-C230 PolarHBondContact SG-SG 3.5Å
231K83.2Confident73Confident130 Ų130100.7 Ų100.757%0.56548%0.481SS*.EExtended strand (participates in β ladder)trans-135125.1173.5-178.9175.5-179.8178.40110.1C219 R239 K240C219-K231 PolarHBondContact SG-N 3.06Å; K231-R239 CarbonylContact O-C 3.58Å; K231-R239 WeakPolarHBondContact O-CA 3.22Å; K231-K240 PolarHBondContact N-O 2.85Å; K231-K240 PolarHBondContact O-N 3.47Å
232N80.4Confident72.6Confident54 Ų54100.3 Ų100.329%0.28948%0.479SS..EExtended strand (participates in β ladder)trans-68.5139.4170.8-68.4-45.5000110.5D217 Y218 C219D217-N232 PolarHBondContact OD1-ND2 2.67Å; Y218-N232 WeakPolarHBondContact CA-OD1 3.35Å; Y218-N232 WeakPolarHBondContact CB-OD1 3.43Å; Y218-N232 PolarHBondContact N-OD1 2.92Å; C219-N232 PolarHBondContact N-OD1 2.89Å; C219-N232 PolarHBondContact SG-OD1 3.36Å; C219-N232 VanDerWaalsContact SG-OD1 3.42Å
233L71.9Confident72.1Confident44 Ų4497.2 Ų97.223%0.2347%0.469CS..EExtended strand (participates in β ladder)trans-102.1109179-62.6178000109.6R235 E236 R238 K240L233-R235 PolarHBondContact O-N 2.86Å; L233-E236 HydrophobicContact CB-CB 4.34Å; L233-E236 WeakPolarHBondContact CD1-OE2 3.38Å; L233-E236 PolarHBondContact O-N 3.24Å; L233-R238 WeakPolarHBondContact CB-O 3.32Å; L233-R238 HydrophobicContact CD1-CB 4.32Å; L233-R238 PolarHBondContact N-O 3.38Å; L233-K240 HydrophobicContact CD1-CB 4.18Å; L233-K240 HydrophobicContact CD2-CB 4.02Å; L233-K240 HydrophobicContact CG-CB 4.18Å
234P60.6Low71.5Confident131 Ų131102.4 Ų102.485%0.85148%0.482SS*.THydrogen-bonded Turntrans-728.3-16328.7-37.1000116.1
235R57.6Low70.6Confident233 Ų233109.1 Ų109.188%0.87952%0.516SS*.THydrogen-bonded Turntrans-131.6-14.5179.9-67.3-174.7177.6174.5-0.9114.6L233L233-R235 PolarHBondContact O-N 2.86Å
236E53.2Low69.7Low95 Ų95113.3 Ų113.344%0.44453%0.53SS..THydrogen-bonded Turntrans-109.6-1.1-163.6-62.4-170.1170.200114.3L233 R238L233-E236 HydrophobicContact CB-CB 4.34Å; L233-E236 WeakPolarHBondContact CD1-OE2 3.38Å; L233-E236 PolarHBondContact O-N 3.24Å; E236-R238 HydrophobicContact CB-CB 4.05Å; E236-R238 HydrophobicContact CB-CG 4.35Å; E236-R238 VanDerWaalsContact CD-NH2 3.29Å; E236-R238 WeakPolarHBondContact O-CG 3.41Å; E236-R238 PolarHBondContact O-N 3.31Å; E236-R238 IonicContact OE1-NH2 2.71Å; E236-R238 IonicContact OE2-CZ 3.02Å; E236-R238 VanDerWaalsContact OE2-CZ 3.27Å; E236-R238 IonicContact OE2-NE 3.1Å; E236-R238 PolarHBondContact OE2-NE 3.49Å; E236-R238 IonicContact OE2-NH2 2.74Å; E236-R238 PolarHBondContact OE2-NH2 2.9Å
237H61.2Low68.8Low143 Ų143105.5 Ų105.566%0.66251%0.506SS*.THydrogen-bonded Turntrans53.936.6-169.2-60.585.7000111.8Y218Y218-H237 HydrophobicContact CE1-CB 4.45Å; Y218-H237 WeakPolarHBondContact CE1-O 3.42Å; Y218-H237 HydrophobicContact CE2-CB 4.4Å; Y218-H237 VanDerWaalsContact CZ-CA 3.45Å; Y218-H237 VanDerWaalsContact CZ-O 3.31Å; Y218-H237 WeakPolarHBondContact OH-CA 3.37Å; Y218-H237 VanDerWaalsContact OH-CB 3.25Å; Y218-H237 WeakPolarHBondContact OH-CB 3.44Å; Y218-H237 PolarHBondContact OH-CD2 2.9Å; Y218-H237 VanDerWaalsContact OH-CD2 3.28Å
238R66.2Low68Low140 Ų14098.3 Ų98.353%0.52847%0.474SS..EExtended strand (participates in β ladder)trans-139.2167.3-173.5-72.7-167.8-60.7-157.14.6112.3L233 E236L233-R238 WeakPolarHBondContact CB-O 3.32Å; L233-R238 HydrophobicContact CD1-CB 4.32Å; L233-R238 PolarHBondContact N-O 3.38Å; E236-R238 HydrophobicContact CB-CB 4.05Å; E236-R238 HydrophobicContact CB-CG 4.35Å; E236-R238 VanDerWaalsContact CD-NH2 3.29Å; E236-R238 WeakPolarHBondContact O-CG 3.41Å; E236-R238 PolarHBondContact O-N 3.31Å; E236-R238 IonicContact OE1-NH2 2.71Å; E236-R238 IonicContact OE2-CZ 3.02Å; E236-R238 VanDerWaalsContact OE2-CZ 3.27Å; E236-R238 IonicContact OE2-NE 3.1Å; E236-R238 PolarHBondContact OE2-NE 3.49Å; E236-R238 IonicContact OE2-NH2 2.74Å; E236-R238 PolarHBondContact OE2-NH2 2.9Å
239R76.8Confident67Low51 Ų51100.9 Ų100.919%0.19249%0.491CS..EExtended strand (participates in β ladder)trans-110.3163.3168.159.1173.2-170.41538.1110.2H222 P223 C224 K231H222-R239 WeakPolarHBondContact O-CD 3.46Å; H222-R239 PolarHBondContact O-NE 3.31Å; H222-R239 PolarHBondContact O-NH1 3.16Å; P223-R239 PolarHBondContact O-NH1 2.97Å; C224-R239 VanDerWaalsContact CA-NH1 3.33Å; C224-R239 VanDerWaalsContact N-NH1 3.17Å; K231-R239 CarbonylContact O-C 3.58Å; K231-R239 WeakPolarHBondContact O-CA 3.22Å
240K73.3Confident65.9Low82 Ų8296.9 Ų96.936%0.35748%0.481SS..EExtended strand (participates in β ladder)trans-122131.2164-179.3166.1-176.5158.90109.1K231 L233 I242 G247K231-K240 PolarHBondContact N-O 2.85Å; K231-K240 PolarHBondContact O-N 3.47Å; L233-K240 HydrophobicContact CD1-CB 4.18Å; L233-K240 HydrophobicContact CD2-CB 4.02Å; L233-K240 HydrophobicContact CG-CB 4.18Å; K240-I242 HydrophobicContact CG-CG1 4.48Å; K240-G247 WeakPolarHBondContact CE-O 3.48Å; K240-G247 PolarHBondContact NZ-O 2.86Å; K240-G247 VanDerWaalsContact NZ-O 3.08Å
241C74.6Confident64.8Low0 Ų095.1 Ų95.10%047%0.469CS..EExtended strand (participates in β ladder)trans-94.6143.5169.5-57.20000109.5C224 R229 G247 G248 C251C224-C241 HydrophobicContact CB-CB 3.89Å; C224-C241 WeakPolarHBondContact CB-SG 3.02Å; C224-C241 VanDerWaalsContact SG-CA 3.52Å; C224-C241 WeakPolarHBondContact SG-CB 3.44Å; C224-C241 CovalentContact SG-SG 2.04Å; C224-C241 PolarHBondContact SG-SG 2.89Å; R229-C241 CarbonylContact O-C 3.53Å; C241-G247 VanDerWaalsContact O-CA 3.32Å; C241-G247 WeakPolarHBondContact O-CA 3.02Å; C241-G248 PolarHBondContact N-O 3.45Å; C241-G248 PolarHBondContact O-N 3.25Å; C241-G248 VanDerWaalsContact O-O 3.05Å; C241-C251 HydrophobicContact CB-CB 3.57Å; C241-C251 VanDerWaalsContact CB-SG 3.52Å
242I73.4Confident63.4Low61 Ų6191.7 Ų91.731%0.31346%0.455SS..EExtended strand (participates in β ladder)trans-124.5121-177.5-53.7170.9000108.5R229 K240 C251R229-I242 HydrophobicContact CB-CB 4.28Å; R229-I242 PolarHBondContact N-O 2.86Å; R229-I242 PolarHBondContact O-N 3.31Å; K240-I242 HydrophobicContact CG-CG1 4.48Å; I242-C251 VanDerWaalsContact C-SG 3.59Å
243C69.7Low61.7Low39 Ų3992.9 Ų92.926%0.26447%0.467SS..EExtended strand (participates in β ladder)trans-125.8114.1-174.5-810000109.9T228 N245 H246 C251T228-C243 WeakPolarHBondContact CG2-SG 3.37Å; C243-N245 PolarHBondContact O-N 3.49Å; C243-H246 PolarHBondContact N-O 3.45Å; C243-H246 PolarHBondContact O-N 2.9Å; C243-H246 VanDerWaalsContact O-O 3.08Å; C243-C251 HydrophobicContact CB-CB 4.41Å; C243-C251 WeakPolarHBondContact CB-SG 2.97Å; C243-C251 PolarHBondContact N-SG 3.37Å; C243-C251 WeakPolarHBondContact SG-CB 3.1Å; C243-C251 CovalentContact SG-SG 2.03Å; C243-C251 PolarHBondContact SG-SG 3.17Å
244K65.7Low60.4Low200 Ų20093.6 Ų93.687%0.8747%0.474SS*.THydrogen-bonded Turntrans42.847.5172.3-61.3-177.2177.2-179.80113.8H246K244-H246 VanDerWaalsContact C-N 3.34Å; K244-H246 PolarHBondContact O-N 3.01Å
245N59.1Low59.8Low163 Ų16393.4 Ų93.487%0.87246%0.457SS*.THydrogen-bonded Turntrans77.6-10.9-177.6-49.6-31.4000117.7C243C243-N245 PolarHBondContact O-N 3.49Å
246H55.1Low59.6Low154 Ų15488.7 Ų88.771%0.71344%0.44SS*.EExtended strand (participates in β ladder)trans-91.2154.3167.7-61.7-95.6000110.1C243 K244C243-H246 PolarHBondContact N-O 3.45Å; C243-H246 PolarHBondContact O-N 2.9Å; C243-H246 VanDerWaalsContact O-O 3.08Å; K244-H246 VanDerWaalsContact C-N 3.34Å; K244-H246 PolarHBondContact O-N 3.01Å
247G53.4Low60Low35 Ų3586.1 Ų86.136%0.36143%0.432SS..EExtended strand (participates in β ladder)trans-150119.1-178.200000113.3K240 C241K240-G247 WeakPolarHBondContact CE-O 3.48Å; K240-G247 PolarHBondContact NZ-O 2.86Å; K240-G247 VanDerWaalsContact NZ-O 3.08Å; C241-G247 VanDerWaalsContact O-CA 3.32Å; C241-G247 WeakPolarHBondContact O-CA 3.02Å
248G53.7Low60.6Low25 Ų2581.1 Ų81.126%0.25841%0.413SS..EExtended strand (participates in β ladder)trans-130.8175176.900000112C241 E250C241-G248 PolarHBondContact N-O 3.45Å; C241-G248 PolarHBondContact O-N 3.25Å; C241-G248 VanDerWaalsContact O-O 3.05Å; G248-E250 PolarHBondContact O-N 3.36Å
249P54.1Low60.8Low89 Ų8982.3 Ų82.358%0.57842%0.424SS*.SBendtrans-62.6-32.9172.927.1-33.4000111.2
250E58.4Low60.5Low118 Ų11886.8 Ų86.855%0.55145%0.445SS*.  trans-121.3110.7179.4-74.6161.5171.500108.9G248 H252G248-E250 PolarHBondContact O-N 3.36Å; E250-H252 PolarHBondContact O-N 2.94Å; E250-H252 IonicContact OE2-CE1 3.45Å; E250-H252 PolarHBondContact OE2-CE1 3.5Å; E250-H252 IonicContact OE2-NE2 2.72Å; E250-H252 PolarHBondContact OE2-NE2 3.28Å
251C59.2Low60.4Low11 Ų1186.7 Ų86.77%0.07446%0.455CS..  trans-74.463.2162.7-104.10000108.4P225 T228 C241 I242 C243 S253P225-C251 HydrophobicContact CG-CB 4.46Å; T228-C251 HydrophobicContact CG2-CB 3.98Å; C241-C251 HydrophobicContact CB-CB 3.57Å; C241-C251 VanDerWaalsContact CB-SG 3.52Å; I242-C251 VanDerWaalsContact C-SG 3.59Å; C243-C251 HydrophobicContact CB-CB 4.41Å; C243-C251 WeakPolarHBondContact CB-SG 2.97Å; C243-C251 PolarHBondContact N-SG 3.37Å; C243-C251 WeakPolarHBondContact SG-CB 3.1Å; C243-C251 CovalentContact SG-SG 2.03Å; C243-C251 PolarHBondContact SG-SG 3.17Å; C251-S253 PolarHBondContact O-N 2.78Å
252H53.3Low60.4Low58 Ų5887.2 Ų87.227%0.26946%0.458SS..  trans-55.9130.4171.1-71150.1000108.1E250 V254 Q309E250-H252 PolarHBondContact O-N 2.94Å; E250-H252 IonicContact OE2-CE1 3.45Å; E250-H252 PolarHBondContact OE2-CE1 3.5Å; E250-H252 IonicContact OE2-NE2 2.72Å; E250-H252 PolarHBondContact OE2-NE2 3.28Å; H252-V254 HydrophobicContact CB-CG2 4.16Å; H252-V254 WeakPolarHBondContact O-CG2 3.33Å; H252-V254 PolarHBondContact O-N 2.87Å; H252-Q309 PolarHBondContact CD2-NE2 3.16Å; H252-Q309 PolarHBondContact CD2-OE1 3.35Å; H252-Q309 PolarHBondContact CE1-NE2 2.89Å; H252-Q309 VanDerWaalsContact CE1-NE2 3.31Å; H252-Q309 VanDerWaalsContact CG-NE2 3.33Å; H252-Q309 PolarHBondContact ND1-NE2 3Å; H252-Q309 PolarHBondContact NE2-NE2 2.74Å; H252-Q309 PolarHBondContact NE2-OE1 2.89Å
253S45Very low60.9Low79 Ų7985 Ų8555%0.55245%0.448SS*.  trans-70.882.5164.7530000106.5C251 Y255C251-S253 PolarHBondContact O-N 2.78Å; S253-Y255 WeakPolarHBondContact O-CD2 3.37Å; S253-Y255 PolarHBondContact O-N 3.42Å
254V45.6Very low61.7Low59 Ų5987.6 Ų87.636%0.35846%0.455SS..  trans-64.1105.5-174.5-1680000108.2H252 Y256H252-V254 HydrophobicContact CB-CG2 4.16Å; H252-V254 WeakPolarHBondContact O-CG2 3.33Å; H252-V254 PolarHBondContact O-N 2.87Å; V254-Y256 HydrophobicContact CB-CD1 4.48Å; V254-Y256 HydrophobicContact CB-CD2 4.09Å; V254-Y256 HydrophobicContact CB-CE1 4.04Å; V254-Y256 HydrophobicContact CB-CE2 3.6Å; V254-Y256 HydrophobicContact CB-CG 4.5Å; V254-Y256 HydrophobicContact CG1-CD1 3.56Å; V254-Y256 HydrophobicContact CG1-CD2 3.89Å; V254-Y256 HydrophobicContact CG1-CE1 3.39Å; V254-Y256 HydrophobicContact CG1-CE2 3.74Å; V254-Y256 HydrophobicContact CG1-CG 3.79Å; V254-Y256 VanDerWaalsContact CG1-CZ 3.48Å; V254-Y256 VanDerWaalsContact O-CD2 3.25Å; V254-Y256 WeakPolarHBondContact O-CD2 3.41Å; V254-Y256 WeakPolarHBondContact O-CE2 3.37Å; V254-Y256 PolarHBondContact O-N 3.02Å
255Y47.4Very low62.6Low126 Ų12681.8 Ų81.849%0.49443%0.434SS..  trans-86.294.1165.1-87.5-91.8000105.8S253 S257 K260 T298S253-Y255 WeakPolarHBondContact O-CD2 3.37Å; S253-Y255 PolarHBondContact O-N 3.42Å; Y255-S257 PolarHBondContact O-N 2.99Å; Y255-K260 HydrophobicContact CD1-CB 4.31Å; Y255-K260 HydrophobicContact CD1-CD 3.92Å; Y255-K260 HydrophobicContact CE1-CD 3.91Å; Y255-T298 PolarHBondContact O-OG1 3.03Å
256Y52.3Low63.8Low135 Ų13577.5 Ų77.553%0.52943%0.427SS..  trans-69.132.9-176.7-62.1-89.4000114.4V254 D295V254-Y256 HydrophobicContact CB-CD1 4.48Å; V254-Y256 HydrophobicContact CB-CD2 4.09Å; V254-Y256 HydrophobicContact CB-CE1 4.04Å; V254-Y256 HydrophobicContact CB-CE2 3.6Å; V254-Y256 HydrophobicContact CB-CG 4.5Å; V254-Y256 HydrophobicContact CG1-CD1 3.56Å; V254-Y256 HydrophobicContact CG1-CD2 3.89Å; V254-Y256 HydrophobicContact CG1-CE1 3.39Å; V254-Y256 HydrophobicContact CG1-CE2 3.74Å; V254-Y256 HydrophobicContact CG1-CG 3.79Å; V254-Y256 VanDerWaalsContact CG1-CZ 3.48Å; V254-Y256 VanDerWaalsContact O-CD2 3.25Å; V254-Y256 WeakPolarHBondContact O-CD2 3.41Å; V254-Y256 WeakPolarHBondContact O-CE2 3.37Å; V254-Y256 PolarHBondContact O-N 3.02Å; Y256-D295 WeakPolarHBondContact CE1-OD1 3.38Å
257S62.4Low65.2Low41 Ų4170.8 Ų70.829%0.28740%0.4SS..  trans-169.6136.2175.9-171.80000113.3Y255 E259Y255-S257 PolarHBondContact O-N 2.99Å; S257-E259 PolarHBondContact O-N 3.17Å; S257-E259 WeakPolarHBondContact OG-CB 3.34Å; S257-E259 PolarHBondContact OG-N 2.9Å
258C74.3Confident66.7Low37 Ų3778 Ų7825%0.2542%0.417CS..G310 helixtrans-63.2-15.9165.4-74.40000113.6K260 S261 C269C258-K260 PolarHBondContact O-N 2.8Å; C258-K260 VanDerWaalsContact O-N 3.12Å; C258-S261 PolarHBondContact O-N 3.38Å; C258-C269 WeakPolarHBondContact CA-SG 3.3Å; C258-C269 HydrophobicContact CB-CB 3.84Å; C258-C269 WeakPolarHBondContact CB-SG 3.25Å; C258-C269 WeakPolarHBondContact SG-CB 3.36Å; C258-C269 CovalentContact SG-SG 2.04Å; C258-C269 PolarHBondContact SG-SG 2.88Å
259E70Confident68.2Low165 Ų16578.6 Ų78.677%0.77142%0.416SS*.G310 helixtrans-54.3-30178.2-175.6-177.4-154.600113.5S257 S261S257-E259 PolarHBondContact O-N 3.17Å; S257-E259 WeakPolarHBondContact OG-CB 3.34Å; S257-E259 PolarHBondContact OG-N 2.9Å; E259-S261 VanDerWaalsContact C-N 3.33Å
260K69.7Low69.3Low146 Ų14675.2 Ų75.264%0.63539%0.394SS*.G310 helixtrans-90.18.5178.3-68.3-173.8178.6173.60114.2Y255 C258Y255-K260 HydrophobicContact CD1-CB 4.31Å; Y255-K260 HydrophobicContact CD1-CD 3.92Å; Y255-K260 HydrophobicContact CE1-CD 3.91Å; C258-K260 PolarHBondContact O-N 2.8Å; C258-K260 VanDerWaalsContact O-N 3.12Å
261S72.1Confident69.8Low79 Ų7971.6 Ų71.655%0.55238%0.378SS*.  trans45.260.6-176.3-61.20000112.2C258 E259 C263 K264C258-S261 PolarHBondContact O-N 3.38Å; E259-S261 VanDerWaalsContact C-N 3.33Å; S261-C263 VanDerWaalsContact C-N 3.34Å; S261-C263 PolarHBondContact O-N 2.76Å; S261-K264 PolarHBondContact O-NZ 3.14Å
262P75.3Confident69.9Low12 Ų1274 Ų748%0.07839%0.39CS..  trans-64-39.7-174.425.2-32.5000111.8K264 T298 F310P262-K264 WeakPolarHBondContact O-CE 3.43Å; P262-T298 HydrophobicContact CG-CG2 3.83Å; P262-F310 HydrophobicContact CB-CD1 3.88Å; P262-F310 HydrophobicContact CB-CE1 4Å
263C83Confident70.3Confident15 Ų1578.9 Ų78.910%0.10141%0.406CS..  trans-62.8133.8175-42.40000111.6S261 G267 C269 C300S261-C263 VanDerWaalsContact C-N 3.34Å; S261-C263 PolarHBondContact O-N 2.76Å; C263-G267 VanDerWaalsContact CB-O 3.29Å; C263-G267 WeakPolarHBondContact CB-O 3.27Å; C263-C269 VanDerWaalsContact SG-CA 3.57Å; C263-C269 VanDerWaalsContact SG-CB 3.54Å; C263-C300 WeakPolarHBondContact CA-SG 3.28Å; C263-C300 HydrophobicContact CB-CB 3.77Å; C263-C300 WeakPolarHBondContact CB-SG 3.49Å; C263-C300 VanDerWaalsContact SG-CA 3.51Å; C263-C300 WeakPolarHBondContact SG-CB 3.35Å; C263-C300 CovalentContact SG-SG 2.03Å; C263-C300 PolarHBondContact SG-SG 3.34Å
264K86.4Confident71.1Confident93 Ų9381.2 Ų81.240%0.40441%0.408SS..  trans-109.2173.8178.8-55.6-52.9172.3-1590111.3S261 P262 G266 G267 F310 C311 T312S261-K264 PolarHBondContact O-NZ 3.14Å; P262-K264 WeakPolarHBondContact O-CE 3.43Å; K264-G266 PolarHBondContact O-N 2.98Å; K264-G267 PolarHBondContact O-N 3.3Å; K264-F310 PolarHBondContact N-O 3.44Å; K264-C311 WeakPolarHBondContact O-CB 3.35Å; K264-T312 HydrophobicContact CB-CG2 4Å; K264-T312 HydrophobicContact CG-CG2 3.71Å
265N85.7Confident71.5Confident78 Ų7883.1 Ų83.142%0.41742%0.416SS..THydrogen-bonded Turntrans52.532.7170.2-53.4-49.6000116W306 C311N265-W306 HydrophobicContact CB-CD2 3.55Å; N265-W306 VanDerWaalsContact CB-CE2 3.44Å; N265-W306 HydrophobicContact CB-CE3 4.14Å; N265-W306 HydrophobicContact CB-CG 3.76Å; N265-W306 HydrophobicContact CB-CZ2 3.95Å; N265-W306 WeakPolarHBondContact ND2-CH2 3.06Å; N265-W306 WeakPolarHBondContact ND2-CZ3 3.04Å; N265-C311 PolarHBondContact ND2-O 2.04Å
266G83.3Confident71.8Confident72 Ų7283.2 Ų83.274%0.74242%0.423SS*.THydrogen-bonded Turntrans87.15.3-179.400000115.3K264K264-G266 PolarHBondContact O-N 2.98Å
267G83.8Confident71.2Confident14 Ų1479.4 Ų79.414%0.14443%0.426CS..PPolyproline II helixtrans-60.5133.7172.500000112.7C263 K264 S301C263-G267 VanDerWaalsContact CB-O 3.29Å; C263-G267 WeakPolarHBondContact CB-O 3.27Å; K264-G267 PolarHBondContact O-N 3.3Å; G267-S301 CarbonylContact C-O 3.57Å; G267-S301 WeakPolarHBondContact CA-O 3.28Å
268R86.8Confident70.1Confident187 Ų18784.7 Ų84.771%0.70645%0.45SS*.EExtended strand (participates in β ladder)trans-86.1126.3178.5179.2176.3179.6161.5-0.3110.3C300 S301R268-C300 CarbonylContact O-C 3.58Å; R268-C300 WeakPolarHBondContact O-CA 3.07Å; R268-S301 PolarHBondContact N-O 3.04Å; R268-S301 PolarHBondContact O-N 3.5Å
269C83.7Confident68.6Low36 Ų3689.5 Ų89.524%0.24347%0.474CS..EExtended strand (participates in β ladder)trans-86.8137.5177.2-160.50000111.4C258 C263 T298 I299C258-C269 WeakPolarHBondContact CA-SG 3.3Å; C258-C269 HydrophobicContact CB-CB 3.84Å; C258-C269 WeakPolarHBondContact CB-SG 3.25Å; C258-C269 WeakPolarHBondContact SG-CB 3.36Å; C258-C269 CovalentContact SG-SG 2.04Å; C258-C269 PolarHBondContact SG-SG 2.88Å; C263-C269 VanDerWaalsContact SG-CA 3.57Å; C263-C269 VanDerWaalsContact SG-CB 3.54Å; C269-T298 WeakPolarHBondContact SG-CG2 3.42Å; C269-I299 WeakPolarHBondContact CA-O 3.48Å
270T77.8Confident67Low19 Ų1989.4 Ų89.412%0.11748%0.479CS..EExtended strand (participates in β ladder)trans-146.4146.8173.348.20000109.7I299T270-I299 PolarHBondContact N-O 3.32Å; T270-I299 PolarHBondContact O-N 3.49Å
271L69.6Low65.5Low42 Ų4287 Ų8722%0.2249%0.485CS..EExtended strand (participates in β ladder)trans-80.5144.3170.6-60.6175.2000110.1R273 E274 L275 D296L271-R273 PolarHBondContact O-N 3.25Å; L271-E274 HydrophobicContact CB-CG 4.07Å; L271-E274 PolarHBondContact N-OE2 2.03Å; L271-E274 WeakPolarHBondContact O-CB 3.39Å; L271-E274 PolarHBondContact O-N 2.93Å; L271-L275 PolarHBondContact O-N 2.89Å; L271-D296 HydrophobicContact CD1-CB 4.42Å; L271-D296 HydrophobicContact CD2-CB 4.39Å
272L60.8Low63.9Low60 Ų6093 Ų9331%0.31451%0.505SS..Hα-helixtrans-56.3-37.8-179.3173.461.4000111.8E274 L275 I276 E297 I299L272-E274 VanDerWaalsContact C-N 3.3Å; L272-E274 PolarHBondContact O-N 3.34Å; L272-L275 PolarHBondContact O-N 3.39Å; L272-L275 VanDerWaalsContact O-N 3.12Å; L272-I276 HydrophobicContact CD1-CD1 3.99Å; L272-I276 HydrophobicContact CG-CD1 3.93Å; L272-I276 WeakPolarHBondContact O-CG1 3.48Å; L272-I276 PolarHBondContact O-N 3Å; L272-E297 HydrophobicContact CB-CB 4.14Å; L272-E297 WeakPolarHBondContact CB-O 3.42Å; L272-E297 HydrophobicContact CD2-CB 4.07Å; L272-E297 PolarHBondContact N-O 2.9Å; L272-I299 HydrophobicContact CB-CD1 4.12Å; L272-I299 HydrophobicContact CD1-CD1 3.65Å; L272-I299 HydrophobicContact CG-CD1 4.45Å
273R61Low62Low162 Ų16296 Ų9661%0.61154%0.538SS*.Hα-helixtrans-61.6-31.5174.2178.5-179.6175-178.43.5114.1L271 L275 I276 D296L271-R273 PolarHBondContact O-N 3.25Å; R273-L275 VanDerWaalsContact C-N 3.28Å; R273-L275 PolarHBondContact O-N 2.97Å; R273-I276 PolarHBondContact O-N 3.34Å; R273-D296 VanDerWaalsContact CB-OD1 3.23Å; R273-D296 WeakPolarHBondContact CB-OD1 3.09Å; R273-D296 WeakPolarHBondContact CD-OD1 3.05Å; R273-D296 VanDerWaalsContact CD-OD2 3.26Å; R273-D296 WeakPolarHBondContact CD-OD2 3.02Å; R273-D296 IonicContact NH1-OD2 2.81Å; R273-D296 PolarHBondContact NH1-OD2 3.5Å
274E61.7Low59.9Low127 Ų127104.2 Ų104.259%0.59357%0.573SS**Hα-helixtrans-72-24.6175.7-62.4172.7144.600112.1L271 L272L271-E274 HydrophobicContact CB-CG 4.07Å; L271-E274 PolarHBondContact N-OE2 2.03Å; L271-E274 WeakPolarHBondContact O-CB 3.39Å; L271-E274 PolarHBondContact O-N 2.93Å; L272-E274 VanDerWaalsContact C-N 3.3Å; L272-E274 PolarHBondContact O-N 3.34Å
275L54.7Low57.8Low99 Ų99105.2 Ų105.252%0.51858%0.581SS.*Hα-helixtrans-85.6-11.3177.7-66.2167.4000113.4L271 L272 R273 I299L271-L275 PolarHBondContact O-N 2.89Å; L272-L275 PolarHBondContact O-N 3.39Å; L272-L275 VanDerWaalsContact O-N 3.12Å; R273-L275 VanDerWaalsContact C-N 3.28Å; R273-L275 PolarHBondContact O-N 2.97Å; L275-I299 HydrophobicContact CD1-CB 4.18Å; L275-I299 HydrophobicContact CD1-CD1 3.7Å; L275-I299 HydrophobicContact CD1-CG2 4.04Å
276I53.1Low55.4Low128 Ų128110.8 Ų110.866%0.65660%0.604SS**SBendtrans-97.9-2.1179.7-64.1166.8000111.3L272 R273L272-I276 HydrophobicContact CD1-CD1 3.99Å; L272-I276 HydrophobicContact CG-CD1 3.93Å; L272-I276 WeakPolarHBondContact O-CG1 3.48Å; L272-I276 PolarHBondContact O-N 3Å; R273-I276 PolarHBondContact O-N 3.34Å
277G40Very low53.2Low56 Ų56112.4 Ų112.458%0.57760%0.6SS**  trans-68.8130.2175.700000113.4
278D38.6Very low51.1Low151 Ų151119.4 Ų119.481%0.80763%0.634SS**SBendtrans57.296.4178.9-73.7-25.2000116.7
279N42.7Very low48.5Very low139 Ų139120.5 Ų120.574%0.74365%0.647SS**SBend173111.1103.1-87.6-65.7000111.5A281N279-A281 PolarHBondContact O-N 2.95Å
280N37.7Very low46.3Very low163 Ų163122 Ų12287%0.87267%0.668SS**  trans40.770.5151.9-57.3-26.2000117.9
281A38.8Very low44.2Very low94 Ų94127.4 Ų127.478%0.77770%0.701SS**  trans-134.472.5165.300000111.1N279 G283N279-A281 PolarHBondContact O-N 2.95Å; A281-G283 PolarHBondContact O-N 3.44Å
282E38Very low42.9Very low205 Ų205131.9 Ų131.996%0.95873%0.726SS**  trans-58.9130.8160.3-70-173.8134.400109.3
283G35.9Very low42.3Very low75 Ų75136.3 Ų136.377%0.77375%0.75SS**  trans99.459.4163.700000117.3A281A281-G283 PolarHBondContact O-N 3.44Å
284F37.5Very low41.8Very low189 Ų189135.1 Ų135.183%0.82976%0.756SS**SBendtrans-136.6103.6148.8-145-115.4000113.8
285I41.9Very low41.3Very low113 Ų113134.6 Ų134.658%0.57976%0.757SS**  trans6686.6159.7-49.6-177.8000117.1
286H36.4Very low41.3Very low196 Ų196132.3 Ų132.391%0.90775%0.745SS**  trans-77.8101.4138.8-76.2-156.8000109.2
287T37.1Very low41.5Very low106 Ų106130.1 Ų130.165%0.6573%0.732SS**  trans-171.788.314844.10000110
288N38.8Very low42.8Very low160 Ų160128 Ų12886%0.85671%0.708SS**  trans173.686.7130.1-85.3-25.4000109.8G290N288-G290 PolarHBondContact O-N 3.31Å
289Q33.1Very low44.3Very low211 Ų211123.5 Ų123.599%0.98668%0.683SS**  trans-20.5106.9158.7-159.7165.17.100113.9
290G36.7Very low46Very low67 Ų67117.8 Ų117.869%0.69165%0.654SS**  trans-171.459-173.900000111.3N288 N292N288-G290 PolarHBondContact O-N 3.31Å; G290-N292 PolarHBondContact O-N 3.44Å; G290-N292 VanDerWaalsContact O-N 3.14Å
291T35Very low48Very low132 Ų132113 Ų11381%0.8163%0.634SS**  trans-66.1104.1179.647.40000111.6
292N41.6Very low49.8Very low137 Ų137110.6 Ų110.673%0.73361%0.61SS**  trans-148.5120.2155.8-78.4-38.7000106.7G290 D294G290-N292 PolarHBondContact O-N 3.44Å; G290-N292 VanDerWaalsContact O-N 3.14Å; N292-D294 PolarHBondContact O-N 3.07Å
293D47.1Very low51.7Low153 Ų153103 Ų10382%0.81858%0.578SS**  trans-91.121.2-162.1-98.6-44.5000114.8
294D51.8Low53.2Low137 Ų137107.2 Ų107.273%0.73358%0.583SS**  trans-115.6-0.7-162.7-67.6-49.9000116.1N292 D296N292-D294 PolarHBondContact O-N 3.07Å; D294-D296 PolarHBondContact O-N 2.9Å
295D51.1Low54.6Low116 Ų116103 Ų10362%0.6257%0.57SS**  trans-96.845.5-168.8-73.1-35.3000114.8Y256 E297Y256-D295 WeakPolarHBondContact CE1-OD1 3.38Å; D295-E297 PolarHBondContact O-N 3.48Å; D295-E297 VanDerWaalsContact O-N 3.12Å
296D55.4Low56.1Low50 Ų50100.9 Ų100.927%0.26755%0.554SS.*  trans-70.4104.9177.3-84.6-28000112L271 R273 D294L271-D296 HydrophobicContact CD1-CB 4.42Å; L271-D296 HydrophobicContact CD2-CB 4.39Å; R273-D296 VanDerWaalsContact CB-OD1 3.23Å; R273-D296 WeakPolarHBondContact CB-OD1 3.09Å; R273-D296 WeakPolarHBondContact CD-OD1 3.05Å; R273-D296 VanDerWaalsContact CD-OD2 3.26Å; R273-D296 WeakPolarHBondContact CD-OD2 3.02Å; R273-D296 IonicContact NH1-OD2 2.81Å; R273-D296 PolarHBondContact NH1-OD2 3.5Å; D294-D296 PolarHBondContact O-N 2.9Å
297E56.8Low57.7Low82 Ų8293.3 Ų93.338%0.38352%0.524SS..  trans-64.4137.1179.2-174.2167.7-151.400111.9L272 D295L272-E297 HydrophobicContact CB-CB 4.14Å; L272-E297 WeakPolarHBondContact CB-O 3.42Å; L272-E297 HydrophobicContact CD2-CB 4.07Å; L272-E297 PolarHBondContact N-O 2.9Å; D295-E297 PolarHBondContact O-N 3.48Å; D295-E297 VanDerWaalsContact O-N 3.12Å
298T66.6Low58.9Low12 Ų1289.8 Ų89.87%0.07451%0.508CS..EExtended strand (participates in β ladder)trans-94.8128-179-64.30000111.8Y255 P262 C269Y255-T298 PolarHBondContact O-OG1 3.03Å; P262-T298 HydrophobicContact CG-CG2 3.83Å; C269-T298 WeakPolarHBondContact SG-CG2 3.42Å
299I70.5Confident60.4Low57 Ų5785.8 Ų85.829%0.29248%0.484SS..EExtended strand (participates in β ladder)trans-110.7140178.3-73.7171.4000110.5C269 T270 L272 L275C269-I299 WeakPolarHBondContact CA-O 3.48Å; T270-I299 PolarHBondContact N-O 3.32Å; T270-I299 PolarHBondContact O-N 3.49Å; L272-I299 HydrophobicContact CB-CD1 4.12Å; L272-I299 HydrophobicContact CD1-CD1 3.65Å; L272-I299 HydrophobicContact CG-CD1 4.45Å; L275-I299 HydrophobicContact CD1-CB 4.18Å; L275-I299 HydrophobicContact CD1-CD1 3.7Å; L275-I299 HydrophobicContact CD1-CG2 4.04Å
300C77.3Confident62.7Low18 Ų1877.7 Ų77.712%0.12245%0.446CS..EExtended strand (participates in β ladder)trans-113.6115.1173.6-64.80000111.1C263 R268 C302 Q309C263-C300 WeakPolarHBondContact CA-SG 3.28Å; C263-C300 HydrophobicContact CB-CB 3.77Å; C263-C300 WeakPolarHBondContact CB-SG 3.49Å; C263-C300 VanDerWaalsContact SG-CA 3.51Å; C263-C300 WeakPolarHBondContact SG-CB 3.35Å; C263-C300 CovalentContact SG-SG 2.03Å; C263-C300 PolarHBondContact SG-SG 3.34Å; R268-C300 CarbonylContact O-C 3.58Å; R268-C300 WeakPolarHBondContact O-CA 3.07Å; C300-C302 PolarHBondContact O-N 3.05Å; C300-Q309 WeakPolarHBondContact CB-O 2.94Å; C300-Q309 PolarHBondContact SG-O 3.08Å
301S81.3Confident64.6Low64 Ų6474.5 Ų74.545%0.44841%0.413SS..EExtended strand (participates in β ladder)trans-84.6107.3170.2-62.80000109.5G267 R268G267-S301 CarbonylContact C-O 3.57Å; G267-S301 WeakPolarHBondContact CA-O 3.28Å; R268-S301 PolarHBondContact N-O 3.04Å; R268-S301 PolarHBondContact O-N 3.5Å
302C76.8Confident66.8Low43 Ų4371.8 Ų71.829%0.29140%0.396SS..  trans-84.8146.6-174.8-53.30000113.1C300 W306 C311C300-C302 PolarHBondContact O-N 3.05Å; C302-W306 HydrophobicContact CB-CB 4.38Å; C302-W306 WeakPolarHBondContact CB-O 3.32Å; C302-C311 WeakPolarHBondContact CA-SG 3.37Å; C302-C311 HydrophobicContact CB-CB 3.77Å; C302-C311 WeakPolarHBondContact CB-SG 3.45Å; C302-C311 WeakPolarHBondContact SG-CA 3.41Å; C302-C311 WeakPolarHBondContact SG-CB 3.4Å; C302-C311 CovalentContact SG-SG 2.04Å; C302-C311 PolarHBondContact SG-SG 2.72Å
303P76.9Confident68Low44 Ų4470.6 Ų70.629%0.28639%0.386SS..  trans-70158.216830.5-35.1000111.5N305 W306P303-N305 PolarHBondContact O-N 3Å; P303-W306 HydrophobicContact CG-CB 4.41Å; P303-W306 PolarHBondContact O-N 2.7Å
304D66.7Low68.7Low164 Ų16466.6 Ų66.688%0.87737%0.368SS*.THydrogen-bonded Turntrans-50.6-22.6-167.9-55-21.4000116.8
305N68.8Low68.9Low101 Ų10162.9 Ų62.954%0.5435%0.351SS..THydrogen-bonded Turntrans-97.60.8179.757.7-18.8000114.6P303 V315P303-N305 PolarHBondContact O-N 3Å; N305-V315 PolarHBondContact O-N 2.8Å
306W73.5Confident69.2Low69 Ų6962.4 Ų62.426%0.26135%0.347SS..EExtended strand (participates in β ladder)trans-130.5149.9179.9-66.493.4000112.9N265 C302 P303 C311 T312 E313 P314N265-W306 HydrophobicContact CB-CD2 3.55Å; N265-W306 VanDerWaalsContact CB-CE2 3.44Å; N265-W306 HydrophobicContact CB-CE3 4.14Å; N265-W306 HydrophobicContact CB-CG 3.76Å; N265-W306 HydrophobicContact CB-CZ2 3.95Å; N265-W306 WeakPolarHBondContact ND2-CH2 3.06Å; N265-W306 WeakPolarHBondContact ND2-CZ3 3.04Å; C302-W306 HydrophobicContact CB-CB 4.38Å; C302-W306 WeakPolarHBondContact CB-O 3.32Å; P303-W306 HydrophobicContact CG-CB 4.41Å; P303-W306 PolarHBondContact O-N 2.7Å; W306-C311 HydrophobicContact CB-CB 4.17Å; W306-C311 VanDerWaalsContact CE3-O 3.31Å; W306-T312 WeakPolarHBondContact CZ3-O 3.28Å; W306-E313 CarbonylContact C-O 3.47Å; W306-E313 WeakPolarHBondContact CA-O 3.38Å; W306-E313 VanDerWaalsContact CE3-C 3.42Å; W306-E313 VanDerWaalsContact CE3-O 3.31Å; W306-P314 HydrophobicContact CZ3-CB 4.33Å
307S68.4Low69Low37 Ų3765.3 Ų65.326%0.25936%0.362SS..EExtended strand (participates in β ladder)trans-147-175.9-176.165.60000110.9C311 T312 E313S307-C311 CarbonylContact O-C 3.55Å; S307-C311 VanDerWaalsContact O-CA 3.27Å; S307-C311 WeakPolarHBondContact O-CA 3.06Å; S307-T312 PolarHBondContact O-N 3.28Å; S307-E313 PolarHBondContact N-O 3.02Å; S307-E313 PolarHBondContact O-N 3.31Å; S307-E313 VanDerWaalsContact O-N 3.08Å; S307-E313 PolarHBondContact OG-O 3.05Å
308G63.1Low69Low31 Ų3163 Ų6332%0.3236%0.355SS..SBendtrans77.7161.1-171.500000112.5F310 C311G308-F310 PolarHBondContact O-N 2.85Å; G308-C311 PolarHBondContact O-N 3.45Å
309Q71Confident68.5Low77 Ų7767.3 Ų67.336%0.3638%0.376SS..THydrogen-bonded Turntrans-53-27.8-171.3-173.6177.231.500115H252 C300H252-Q309 PolarHBondContact CD2-NE2 3.16Å; H252-Q309 PolarHBondContact CD2-OE1 3.35Å; H252-Q309 PolarHBondContact CE1-NE2 2.89Å; H252-Q309 VanDerWaalsContact CE1-NE2 3.31Å; H252-Q309 VanDerWaalsContact CG-NE2 3.33Å; H252-Q309 PolarHBondContact ND1-NE2 3Å; H252-Q309 PolarHBondContact NE2-NE2 2.74Å; H252-Q309 PolarHBondContact NE2-OE1 2.89Å; C300-Q309 WeakPolarHBondContact CB-O 2.94Å; C300-Q309 PolarHBondContact SG-O 3.08Å
310F80.2Confident67.4Low41 Ų4166 Ų6618%0.1837%0.372CS..THydrogen-bonded Turntrans-119.717.6-178.8-57.9-65.7000113.2P262 K264 G308 T312P262-F310 HydrophobicContact CB-CD1 3.88Å; P262-F310 HydrophobicContact CB-CE1 4Å; K264-F310 PolarHBondContact N-O 3.44Å; G308-F310 PolarHBondContact O-N 2.85Å; F310-T312 HydrophobicContact CB-CG2 4.04Å; F310-T312 PolarHBondContact O-N 2.89Å
311C77.6Confident66.1Low0 Ų073.4 Ų73.40%041%0.405CS..SBendtrans56.132.5-176.4-45.20000113.2K264 N265 C302 W306 S307 G308K264-C311 WeakPolarHBondContact O-CB 3.35Å; N265-C311 PolarHBondContact ND2-O 2.04Å; C302-C311 WeakPolarHBondContact CA-SG 3.37Å; C302-C311 HydrophobicContact CB-CB 3.77Å; C302-C311 WeakPolarHBondContact CB-SG 3.45Å; C302-C311 WeakPolarHBondContact SG-CA 3.41Å; C302-C311 WeakPolarHBondContact SG-CB 3.4Å; C302-C311 CovalentContact SG-SG 2.04Å; C302-C311 PolarHBondContact SG-SG 2.72Å; W306-C311 HydrophobicContact CB-CB 4.17Å; W306-C311 VanDerWaalsContact CE3-O 3.31Å; S307-C311 CarbonylContact O-C 3.55Å; S307-C311 VanDerWaalsContact O-CA 3.27Å; S307-C311 WeakPolarHBondContact O-CA 3.06Å; G308-C311 PolarHBondContact O-N 3.45Å
312T79.7Confident64.5Low74 Ų7478 Ų7845%0.45442%0.424SS..  trans-94.5-12.5-177.646.10000113.5K264 W306 S307 F310K264-T312 HydrophobicContact CB-CG2 4Å; K264-T312 HydrophobicContact CG-CG2 3.71Å; W306-T312 WeakPolarHBondContact CZ3-O 3.28Å; S307-T312 PolarHBondContact O-N 3.28Å; F310-T312 HydrophobicContact CB-CG2 4.04Å; F310-T312 PolarHBondContact O-N 2.89Å
313E67.7Low63.3Low113 Ų11379.9 Ų79.953%0.52843%0.429SS..EExtended strand (participates in β ladder)trans-103127.2-178.4-54.7-173.5164.500108.1W306 S307W306-E313 CarbonylContact C-O 3.47Å; W306-E313 WeakPolarHBondContact CA-O 3.38Å; W306-E313 VanDerWaalsContact CE3-C 3.42Å; W306-E313 VanDerWaalsContact CE3-O 3.31Å; S307-E313 PolarHBondContact N-O 3.02Å; S307-E313 PolarHBondContact O-N 3.31Å; S307-E313 VanDerWaalsContact O-N 3.08Å; S307-E313 PolarHBondContact OG-O 3.05Å
314P60.7Low61.9Low68 Ų6886.8 Ų86.844%0.44246%0.455SS..EExtended strand (participates in β ladder)trans-63.9146.1170.628-33.2000108.8W306 I316W306-P314 HydrophobicContact CZ3-CB 4.33Å; P314-I316 HydrophobicContact CG-CG1 4.28Å; P314-I316 PolarHBondContact O-N 2.9Å
315V57.8Low60.8Low60 Ų6089.5 Ų89.536%0.36445%0.454SS..  trans-64.8108168.7173.30000107.7N305 D317N305-V315 PolarHBondContact O-N 2.8Å; V315-D317 PolarHBondContact O-N 3.43Å
316I56.1Low59.4Low105 Ų10595.3 Ų95.354%0.53847%0.469SS..  trans-90.190.9178.4-61.7170.5000108.2P314 C318 I319P314-I316 HydrophobicContact CG-CG1 4.28Å; P314-I316 PolarHBondContact O-N 2.9Å; I316-C318 PolarHBondContact O-N 3.4Å; I316-I319 HydrophobicContact CG2-CB 4.07Å; I316-I319 HydrophobicContact CG2-CD1 3.6Å; I316-I319 HydrophobicContact CG2-CG1 3.71Å
317D52Low57.7Low111 Ų111100.8 Ų100.859%0.59450%0.502SS*.  trans-60.8123.5167.4-76.3-45.7000110.6V315 I319V315-D317 PolarHBondContact O-N 3.43Å; D317-I319 WeakPolarHBondContact O-CG1 3.39Å; D317-I319 PolarHBondContact O-N 2.97Å
318C56.1Low56.1Low33 Ų33103.6 Ų103.622%0.22352%0.522CS..SBendtrans60.844.6149.8-72.20000118.2I316 C343I316-C318 PolarHBondContact O-N 3.4Å; C318-C343 VanDerWaalsContact CA-SG 3.56Å; C318-C343 HydrophobicContact CB-CB 3.4Å; C318-C343 VanDerWaalsContact CB-CB 3.4Å; C318-C343 WeakPolarHBondContact CB-SG 3.36Å; C318-C343 WeakPolarHBondContact SG-CB 3.29Å; C318-C343 CovalentContact SG-SG 2.02Å; C318-C343 PolarHBondContact SG-SG 3.41Å
319I55.5Low54.7Low103 Ų103108.6 Ų108.653%0.52855%0.546SS..  trans-116.7144.2172.9-47.6-173.4000110.7I316 D317 E323I316-I319 HydrophobicContact CG2-CB 4.07Å; I316-I319 HydrophobicContact CG2-CD1 3.6Å; I316-I319 HydrophobicContact CG2-CG1 3.71Å; D317-I319 WeakPolarHBondContact O-CG1 3.39Å; D317-I319 PolarHBondContact O-N 2.97Å; I319-E323 HydrophobicContact CG2-CB 4.33Å
320S48.2Very low52.9Low29 Ų29110.7 Ų110.720%0.20357%0.565CS.*  trans-72.1149.4179.678.50000113.1N322 E323S320-N322 PolarHBondContact O-N 3.41Å; S320-N322 VanDerWaalsContact O-N 3.09Å; S320-E323 PolarHBondContact O-N 3.21Å; S320-E323 PolarHBondContact OG-OE2 3.43Å
321E49.2Very low50.8Low175 Ų175119.5 Ų119.582%0.81860%0.596SS**G310 helixtrans-59.8-22.2177.6-66.5-169.9131.800113.5E323E321-E323 VanDerWaalsContact C-N 3.25Å; E321-E323 PolarHBondContact O-N 3.05Å
322N48.4Very low48.7Very low159 Ų159127.6 Ų127.685%0.8564%0.639SS**G310 helixtrans-74.5-5.6-176.7-72-18.4000114.7S320S320-N322 PolarHBondContact O-N 3.41Å; S320-N322 VanDerWaalsContact O-N 3.09Å
323E51.7Low46.6Very low83 Ų83129.5 Ų129.539%0.38865%0.651SS.*G310 helixtrans-112.8-4.6-175.4-74.6-179.6109.500115.6I319 S320 E321 Y325 R326 S334I319-E323 HydrophobicContact CG2-CB 4.33Å; S320-E323 PolarHBondContact O-N 3.21Å; S320-E323 PolarHBondContact OG-OE2 3.43Å; E321-E323 VanDerWaalsContact C-N 3.25Å; E321-E323 PolarHBondContact O-N 3.05Å; E323-Y325 PolarHBondContact O-N 3Å; E323-R326 PolarHBondContact O-N 3.25Å; E323-S334 WeakPolarHBondContact OE1-CB 3.32Å; E323-S334 PolarHBondContact OE1-OG 3.42Å; E323-S334 WeakPolarHBondContact OE2-CB 3.41Å; E323-S334 PolarHBondContact OE2-OG 3.11Å
324K46.8Very low45.5Very low189 Ų189127 Ų12782%0.82265%0.646SS**THydrogen-bonded Turntrans-63-3.8-177.6-161166.3-177.9172.40114.3
325Y44.2Very low45.4Very low222 Ų222131.1 Ų131.187%0.87165%0.652SS**THydrogen-bonded Turntrans-122.35.8-175.3-124.2-87.3000116.3E323E323-Y325 PolarHBondContact O-N 3Å
326R39.2Very low45.9Very low223 Ų223130 Ų13084%0.84264%0.643SS**  trans-131.966.2173.9-76.5-159.7173.3-164.10.1113.6E323 S328E323-R326 PolarHBondContact O-N 3.25Å; R326-S328 PolarHBondContact O-N 3.2Å
327L37.7Very low46.7Very low183 Ų183125.1 Ų125.196%0.95862%0.618SS**  trans-75.975.7162.1-163.377.7000110.6
328S34.7Very low48.1Very low96 Ų96123.9 Ų123.967%0.67161%0.611SS**  trans-114.3110.6159.758.30000108.3R326 T330R326-S328 PolarHBondContact O-N 3.2Å; S328-T330 PolarHBondContact O-N 3.26Å; S328-T330 VanDerWaalsContact O-N 3.1Å
329T35.2Very low49.4Very low136 Ų136125.9 Ų125.983%0.83462%0.619SS**  trans-43.5111.1175.4440000112.7
330T33.1Very low50.5Low122 Ų122122.8 Ų122.875%0.74861%0.613SS**SBendtrans178123.2135.9-68.50000109.6S328S328-T330 PolarHBondContact O-N 3.26Å; S328-T330 VanDerWaalsContact O-N 3.1Å
331R35.5Very low51.9Low225 Ų225121.8 Ų121.885%0.84961%0.607SS**  trans68.1102.2177.9-61.3174.1-163.1-172.95.2117T333R331-T333 PolarHBondContact O-N 3.09Å
332L33.2Very low53.3Low171 Ų171117.9 Ų117.990%0.89560%0.595SS**  trans-57.4116.2153.3-73.366.3000108.7
333T35Very low54.4Low114 Ų114111.6 Ų111.670%0.69956%0.563SS**  trans178.168150.434.70000110.2R331R331-T333 PolarHBondContact O-N 3.09Å
334S45.1Very low55.4Low61 Ų61110.7 Ų110.743%0.42756%0.56SS.*  trans-107.1108.5153.4168.60000106.6E323E323-S334 WeakPolarHBondContact OE1-CB 3.32Å; E323-S334 PolarHBondContact OE1-OG 3.42Å; E323-S334 WeakPolarHBondContact OE2-CB 3.41Å; E323-S334 PolarHBondContact OE2-OG 3.11Å
335R58Low56.2Low153 Ų153105.8 Ų105.858%0.57754%0.542SS*.  trans-103.2101.3-170.1-149-177.5-76.4-174.3-4.4106.9C337R335-C337 WeakPolarHBondContact CB-O 3.3Å; R335-C337 WeakPolarHBondContact CD-O 3.49Å; R335-C337 WeakPolarHBondContact CG-O 3.23Å; R335-C337 CarbonylContact O-C 3.57Å; R335-C337 PolarHBondContact O-N 3.38Å
336F68.3Low56.8Low38 Ų3899.3 Ų99.317%0.16752%0.52CS..SBendtrans-48.4-34.1176.9175.2-100.6000111.9C343 P352 Y363 F364F336-C343 HydrophobicContact CD1-CB 4.23Å; F336-P352 HydrophobicContact CE1-CB 4.07Å; F336-P352 HydrophobicContact CE1-CG 4.25Å; F336-P352 HydrophobicContact CZ-CB 4.29Å; F336-P352 HydrophobicContact CZ-CG 3.95Å; F336-Y363 HydrophobicContact CZ-CE1 4.35Å; F336-F364 HydrophobicContact CD2-CE1 4.42Å; F336-F364 HydrophobicContact CE2-CD1 4.36Å; F336-F364 AromaticContact CE2-CE1 3.82Å; F336-F364 HydrophobicContact CE2-CE1 3.82Å; F336-F364 HydrophobicContact CZ-CD1 4.34Å; F336-F364 AromaticContact CZ-CE1 3.95Å; F336-F364 HydrophobicContact CZ-CE1 3.95Å; F336-F364 WeakPolarHBondContact O-CD1 3.43Å
337C73.1Confident57.1Low2 Ų295.3 Ų95.31%0.01452%0.522CS..SBendtrans-99.8124167.4-51.90000111.2R335 G341 C343 C354R335-C337 WeakPolarHBondContact CB-O 3.3Å; R335-C337 WeakPolarHBondContact CD-O 3.49Å; R335-C337 WeakPolarHBondContact CG-O 3.23Å; R335-C337 CarbonylContact O-C 3.57Å; R335-C337 PolarHBondContact O-N 3.38Å; C337-G341 WeakPolarHBondContact CB-O 3.35Å; C337-C343 VanDerWaalsContact SG-CB 3.59Å; C337-C354 WeakPolarHBondContact CA-SG 2.95Å; C337-C354 HydrophobicContact CB-CB 3.79Å; C337-C354 WeakPolarHBondContact CB-SG 2.89Å; C337-C354 WeakPolarHBondContact SG-CA 3.44Å; C337-C354 WeakPolarHBondContact SG-CB 3.33Å; C337-C354 CovalentContact SG-SG 2.03Å; C337-C354 PolarHBondContact SG-SG 2.67Å
338L81Confident57.9Low84 Ų8490.8 Ų90.844%0.4452%0.52SS..SBendtrans-73.9170.2175.9-55.6179.1000111.2G340 G341 F364 C365 E366L338-G340 PolarHBondContact O-N 3.25Å; L338-G341 PolarHBondContact O-N 2.79Å; L338-F364 WeakPolarHBondContact CB-O 3.34Å; L338-F364 HydrophobicContact CG-CB 4.5Å; L338-F364 PolarHBondContact N-O 2.86Å; L338-C365 WeakPolarHBondContact O-CB 3.37Å; L338-E366 HydrophobicContact CD1-CB 4.01Å
339N84.4Confident58.5Low76 Ų7691.2 Ų91.241%0.40652%0.515SS..THydrogen-bonded Turntrans52.727.7164.8-55.4-51.5000116.5P357 W360 C365N339-P357 WeakPolarHBondContact O-CG 3.4Å; N339-W360 HydrophobicContact CB-CD2 3.48Å; N339-W360 VanDerWaalsContact CB-CD2 3.48Å; N339-W360 HydrophobicContact CB-CE3 3.83Å; N339-W360 HydrophobicContact CB-CG 3.89Å; N339-W360 HydrophobicContact CB-CH2 4.19Å; N339-W360 HydrophobicContact CB-CZ2 3.88Å; N339-W360 HydrophobicContact CB-CZ3 4.18Å; N339-W360 VanDerWaalsContact CG-CH2 3.48Å; N339-W360 VanDerWaalsContact ND2-CE3 3.29Å; N339-W360 WeakPolarHBondContact ND2-CZ3 3.42Å; N339-C365 PolarHBondContact ND2-O 3.19Å
340G77.8Confident59.6Low38 Ų3890.3 Ų90.339%0.39251%0.514SS..THydrogen-bonded Turntrans85.311.8-179.700000114.9L338L338-G340 PolarHBondContact O-N 3.25Å
341G79Confident60.6Low8 Ų887.4 Ų87.48%0.08250%0.499CS..  trans-60.4147.1169.100000112.8C337 L338 S355C337-G341 WeakPolarHBondContact CB-O 3.35Å; L338-G341 PolarHBondContact O-N 2.79Å; G341-S355 CarbonylContact C-O 3.57Å; G341-S355 WeakPolarHBondContact CA-O 3.22Å
342V78.2Confident62Low93 Ų9378.7 Ų78.756%0.56447%0.472SS*.EExtended strand (participates in β ladder)trans-105.3123.7177-1790000108.2S355V342-S355 PolarHBondContact N-O 3.08Å; V342-S355 WeakPolarHBondContact O-CB 3.49Å; V342-S355 PolarHBondContact O-N 3.31Å
343C72.2Confident63.8Low26 Ų2677.6 Ų77.618%0.17646%0.455CS..EExtended strand (participates in β ladder)trans-77.4139.5175.2168.90000110.7C318 F336 C337 R353C318-C343 VanDerWaalsContact CA-SG 3.56Å; C318-C343 HydrophobicContact CB-CB 3.4Å; C318-C343 VanDerWaalsContact CB-CB 3.4Å; C318-C343 WeakPolarHBondContact CB-SG 3.36Å; C318-C343 WeakPolarHBondContact SG-CB 3.29Å; C318-C343 CovalentContact SG-SG 2.02Å; C318-C343 PolarHBondContact SG-SG 3.41Å; F336-C343 HydrophobicContact CD1-CB 4.23Å; C337-C343 VanDerWaalsContact SG-CB 3.59Å; C343-R353 CarbonylContact C-O 3.57Å; C343-R353 WeakPolarHBondContact CA-O 3.35Å
344I72Confident65.9Low65 Ų6572.5 Ų72.533%0.33343%0.425SS..EExtended strand (participates in β ladder)trans-136.7144.3-179.556.8171.1000110.3R353I344-R353 HydrophobicContact CG1-CB 4.43Å; I344-R353 WeakPolarHBondContact CG1-O 3.11Å; I344-R353 PolarHBondContact N-O 2.03Å; I344-R353 PolarHBondContact O-N 3.47Å
345I62.8Low67.8Low85 Ų8572.6 Ų72.644%0.43643%0.425SS..EExtended strand (participates in β ladder)trans-112.8135.6174.6-58.9165.7000107.7P352I345-P352 HydrophobicContact CG1-CB 4.37Å
346H56.4Low69.1Low87 Ų8767 Ų6740%0.40341%0.409SS..EExtended strand (participates in β ladder)trans-93130-179.2-74.457.2000110.6G348 N349H346-G348 PolarHBondContact O-N 2.85Å; H346-G348 VanDerWaalsContact O-N 3.08Å; H346-N349 PolarHBondContact O-N 2.83Å; H346-N349 VanDerWaalsContact O-O 3.09Å
347P46.3Very low70Confident138 Ų13867.1 Ų67.190%0.89641%0.414SS*.THydrogen-bonded Turntrans-62.9115.8171.326.7-32.5000109
348G54.1Low70.6Confident89 Ų8972.7 Ų72.792%0.91845%0.45SS*.THydrogen-bonded Turntrans105.8-3.7-174.500000115.7H346H346-G348 PolarHBondContact O-N 2.85Å; H346-G348 VanDerWaalsContact O-N 3.08Å
349N48.9Very low70.8Confident105 Ų10575 Ų7556%0.56146%0.458SS*.EExtended strand (participates in β ladder)trans-146.2117.2170.3-157.71.4000111.3H346 S351H346-N349 PolarHBondContact O-N 2.83Å; H346-N349 VanDerWaalsContact O-O 3.09Å; N349-S351 PolarHBondContact O-N 3.04Å
350S57.6Low70.9Confident117 Ų11774 Ų7482%0.81845%0.449SS*.EExtended strand (participates in β ladder)trans-73.318-170.350.20000115.3
351S54.6Low71.2Confident60 Ų6076.2 Ų76.242%0.4245%0.452SS..EExtended strand (participates in β ladder)trans-103.8123.3-177-60.90000111.4N349N349-S351 PolarHBondContact O-N 3.04Å
352P64.2Low71.1Confident43 Ų4376.8 Ų76.828%0.27946%0.457SS..EExtended strand (participates in β ladder)trans-71.7139.917429.7-33.8000111.1F336 I345 Y363F336-P352 HydrophobicContact CE1-CB 4.07Å; F336-P352 HydrophobicContact CE1-CG 4.25Å; F336-P352 HydrophobicContact CZ-CB 4.29Å; F336-P352 HydrophobicContact CZ-CG 3.95Å; I345-P352 HydrophobicContact CG1-CB 4.37Å; P352-Y363 PolarHBondContact O-OH 2.69Å
353R70.9Confident71.1Confident147 Ų14778.3 Ų78.356%0.55545%0.454SS*.EExtended strand (participates in β ladder)trans-130.3146-179.4176.3178.7176.2-1722110.7C343 I344C343-R353 CarbonylContact C-O 3.57Å; C343-R353 WeakPolarHBondContact CA-O 3.35Å; I344-R353 HydrophobicContact CG1-CB 4.43Å; I344-R353 WeakPolarHBondContact CG1-O 3.11Å; I344-R353 PolarHBondContact N-O 2.03Å; I344-R353 PolarHBondContact O-N 3.47Å
354C79.6Confident71.6Confident8 Ų881.3 Ų81.35%0.05446%0.464CS..EExtended strand (participates in β ladder)trans-86134.4170.8-63.30000113.2C337 Y363 C365C337-C354 WeakPolarHBondContact CA-SG 2.95Å; C337-C354 HydrophobicContact CB-CB 3.79Å; C337-C354 WeakPolarHBondContact CB-SG 2.89Å; C337-C354 WeakPolarHBondContact SG-CA 3.44Å; C337-C354 WeakPolarHBondContact SG-CB 3.33Å; C337-C354 CovalentContact SG-SG 2.03Å; C337-C354 PolarHBondContact SG-SG 2.67Å; C354-Y363 WeakPolarHBondContact CB-O 3.41Å; C354-C365 VanDerWaalsContact CB-SG 3.6Å
355S84.5Confident72.2Confident62 Ų6278.2 Ų78.243%0.43445%0.448SS..EExtended strand (participates in β ladder)trans-99.9110.4165.5-174.30000108.3G341 V342G341-S355 CarbonylContact C-O 3.57Å; G341-S355 WeakPolarHBondContact CA-O 3.22Å; V342-S355 PolarHBondContact N-O 3.08Å; V342-S355 WeakPolarHBondContact O-CB 3.49Å; V342-S355 PolarHBondContact O-N 3.31Å
356C85Confident73.3Confident36 Ų3677.7 Ų77.724%0.24344%0.444CS..  trans-91.9143.3-169.6-55.50000112.9W360 C365C356-W360 HydrophobicContact CB-CB 4.27Å; C356-W360 WeakPolarHBondContact CB-O 3.04Å; C356-C365 WeakPolarHBondContact CA-SG 2.97Å; C356-C365 HydrophobicContact CB-CB 3.79Å; C356-C365 WeakPolarHBondContact CB-SG 2.91Å; C356-C365 WeakPolarHBondContact SG-CA 3Å; C356-C365 WeakPolarHBondContact SG-CB 3.03Å; C356-C365 CovalentContact SG-SG 2.04Å; C356-C365 PolarHBondContact SG-SG 3.4Å
357P87.6Confident74.5Confident41 Ų4178.2 Ų78.227%0.26645%0.45SS..  trans-60.1161.1171.221.3-29.9000111.9N339 E359 W360N339-P357 WeakPolarHBondContact O-CG 3.4Å; P357-E359 PolarHBondContact O-N 3.44Å; P357-W360 HydrophobicContact CG-CB 4.27Å; P357-W360 HydrophobicContact CG-CG 4.37Å; P357-W360 PolarHBondContact O-N 3.23Å
358P84.7Confident76.1Confident118 Ų11873.8 Ų73.877%0.76642%0.418SS*.THydrogen-bonded Turntrans-54.6-32.8-166.7-29.936.6000115.7K369P358-K369 WeakPolarHBondContact O-CD 3.46Å; P358-K369 PolarHBondContact O-NZ 3.28Å
359E85.4Confident76.9Confident132 Ų13273.3 Ų73.362%0.61739%0.391SS*.THydrogen-bonded Turntrans-82.5-8.9-180-61.4-173.9-171.700114.7P357 K369P357-E359 PolarHBondContact O-N 3.44Å; E359-K369 WeakPolarHBondContact O-CB 2.92Å; E359-K369 PolarHBondContact O-N 2.82Å
360W87Confident77.6Confident55 Ų5571.6 Ų71.621%0.20839%0.387CS..EExtended strand (participates in β ladder)trans-119.5154.3-173.9-65.587.9000113N339 C356 P357 C365 L367 N368 K369N339-W360 HydrophobicContact CB-CD2 3.48Å; N339-W360 VanDerWaalsContact CB-CD2 3.48Å; N339-W360 HydrophobicContact CB-CE3 3.83Å; N339-W360 HydrophobicContact CB-CG 3.89Å; N339-W360 HydrophobicContact CB-CH2 4.19Å; N339-W360 HydrophobicContact CB-CZ2 3.88Å; N339-W360 HydrophobicContact CB-CZ3 4.18Å; N339-W360 VanDerWaalsContact CG-CH2 3.48Å; N339-W360 VanDerWaalsContact ND2-CE3 3.29Å; N339-W360 WeakPolarHBondContact ND2-CZ3 3.42Å; C356-W360 HydrophobicContact CB-CB 4.27Å; C356-W360 WeakPolarHBondContact CB-O 3.04Å; P357-W360 HydrophobicContact CG-CB 4.27Å; P357-W360 HydrophobicContact CG-CG 4.37Å; P357-W360 PolarHBondContact O-N 3.23Å; W360-C365 HydrophobicContact CB-CB 4.31Å; W360-C365 VanDerWaalsContact CE3-O 3.25Å; W360-L367 CarbonylContact C-O 3.53Å; W360-L367 VanDerWaalsContact CA-O 3.3Å; W360-L367 WeakPolarHBondContact CA-O 3.43Å; W360-N368 HydrophobicContact CE3-CB 4.13Å; W360-N368 HydrophobicContact CH2-CB 4.09Å; W360-N368 HydrophobicContact CZ3-CB 3.84Å; W360-K369 WeakPolarHBondContact O-CE 3.35Å; W360-K369 PolarHBondContact O-NZ 3.32Å
361D83.5Confident77.4Confident85 Ų8575.7 Ų75.746%0.45539%0.385SS..EExtended strand (participates in β ladder)trans-149.9179.9-176.7-145.8-30.5000110C365 E366 L367 K369D361-C365 CarbonylContact O-C 3.59Å; D361-C365 VanDerWaalsContact O-C 3.24Å; D361-C365 VanDerWaalsContact O-CA 3.23Å; D361-C365 WeakPolarHBondContact O-CA 3.01Å; D361-E366 PolarHBondContact O-N 3.3Å; D361-L367 HydrophobicContact CB-CB 4.2Å; D361-L367 PolarHBondContact N-O 3.38Å; D361-L367 WeakPolarHBondContact O-CB 3.16Å; D361-L367 PolarHBondContact O-N 2.86Å; D361-K369 HydrophobicContact CB-CD 4.41Å; D361-K369 HydrophobicContact CB-CG 4.03Å; D361-K369 WeakPolarHBondContact OD2-CE 3.3Å
362G76.9Confident77.2Confident20 Ų2076.8 Ų76.821%0.20639%0.392CS..SBendtrans93.5170.6-176.300000113F364 C365 E366G362-F364 VanDerWaalsContact C-N 3.3Å; G362-F364 PolarHBondContact O-N 2.79Å; G362-C365 PolarHBondContact O-N 2.83Å; G362-E366 WeakPolarHBondContact CA-OE1 3.46Å
363Y79.8Confident76.7Confident126 Ų12676.8 Ų76.849%0.49440%0.396SS..THydrogen-bonded Turntrans-69.3-31.6-170.7-172.7-86.9000112.5F336 P352 C354 E366F336-Y363 HydrophobicContact CZ-CE1 4.35Å; P352-Y363 PolarHBondContact O-OH 2.69Å; C354-Y363 WeakPolarHBondContact CB-O 3.41Å; Y363-E366 PolarHBondContact N-OE1 2.75Å; Y363-E366 PolarHBondContact N-OE2 3.15Å; Y363-E366 VanDerWaalsContact N-OE2 3.15Å
364F81.3Confident75.9Confident88 Ų8871.9 Ų71.939%0.38639%0.391SS..THydrogen-bonded Turntrans-112.714178.4-54.1-76.4000112.3F336 L338 G362 E366F336-F364 HydrophobicContact CD2-CE1 4.42Å; F336-F364 HydrophobicContact CE2-CD1 4.36Å; F336-F364 AromaticContact CE2-CE1 3.82Å; F336-F364 HydrophobicContact CE2-CE1 3.82Å; F336-F364 HydrophobicContact CZ-CD1 4.34Å; F336-F364 AromaticContact CZ-CE1 3.95Å; F336-F364 HydrophobicContact CZ-CE1 3.95Å; F336-F364 WeakPolarHBondContact O-CD1 3.43Å; L338-F364 WeakPolarHBondContact CB-O 3.34Å; L338-F364 HydrophobicContact CG-CB 4.5Å; L338-F364 PolarHBondContact N-O 2.86Å; G362-F364 VanDerWaalsContact C-N 3.3Å; G362-F364 PolarHBondContact O-N 2.79Å; F364-E366 VanDerWaalsContact C-N 3.31Å; F364-E366 VanDerWaalsContact C-OE2 3.3Å; F364-E366 VanDerWaalsContact CA-OE2 3.29Å; F364-E366 WeakPolarHBondContact CA-OE2 3.33Å; F364-E366 WeakPolarHBondContact CB-OE2 3.33Å; F364-E366 PolarHBondContact N-OE2 3.4Å
365C86Confident74.8Confident0 Ų080.6 Ų80.60%042%0.423CS..SBendtrans62.332.5-171.4-47.50000114.4L338 N339 C354 C356 W360 D361 G362L338-C365 WeakPolarHBondContact O-CB 3.37Å; N339-C365 PolarHBondContact ND2-O 3.19Å; C354-C365 VanDerWaalsContact CB-SG 3.6Å; C356-C365 WeakPolarHBondContact CA-SG 2.97Å; C356-C365 HydrophobicContact CB-CB 3.79Å; C356-C365 WeakPolarHBondContact CB-SG 2.91Å; C356-C365 WeakPolarHBondContact SG-CA 3Å; C356-C365 WeakPolarHBondContact SG-CB 3.03Å; C356-C365 CovalentContact SG-SG 2.04Å; C356-C365 PolarHBondContact SG-SG 3.4Å; W360-C365 HydrophobicContact CB-CB 4.31Å; W360-C365 VanDerWaalsContact CE3-O 3.25Å; D361-C365 CarbonylContact O-C 3.59Å; D361-C365 VanDerWaalsContact O-C 3.24Å; D361-C365 VanDerWaalsContact O-CA 3.23Å; D361-C365 WeakPolarHBondContact O-CA 3.01Å; G362-C365 PolarHBondContact O-N 2.83Å
366E84.4Confident73.6Confident75 Ų7583.4 Ų83.435%0.3543%0.432SS..  trans-80.2-20-177.871.4-75.4-179.500114.7L338 D361 G362 Y363 F364L338-E366 HydrophobicContact CD1-CB 4.01Å; D361-E366 PolarHBondContact O-N 3.3Å; G362-E366 WeakPolarHBondContact CA-OE1 3.46Å; Y363-E366 PolarHBondContact N-OE1 2.75Å; Y363-E366 PolarHBondContact N-OE2 3.15Å; Y363-E366 VanDerWaalsContact N-OE2 3.15Å; F364-E366 VanDerWaalsContact C-N 3.31Å; F364-E366 VanDerWaalsContact C-OE2 3.3Å; F364-E366 VanDerWaalsContact CA-OE2 3.29Å; F364-E366 WeakPolarHBondContact CA-OE2 3.33Å; F364-E366 WeakPolarHBondContact CB-OE2 3.33Å; F364-E366 PolarHBondContact N-OE2 3.4Å
367L82.2Confident72.5Confident98 Ų9888.8 Ų88.851%0.51345%0.451SS..EExtended strand (participates in β ladder)trans-98.4127.7-173.9-51.9176.8000111.1W360 D361W360-L367 CarbonylContact C-O 3.53Å; W360-L367 VanDerWaalsContact CA-O 3.3Å; W360-L367 WeakPolarHBondContact CA-O 3.43Å; D361-L367 HydrophobicContact CB-CB 4.2Å; D361-L367 PolarHBondContact N-O 3.38Å; D361-L367 WeakPolarHBondContact O-CB 3.16Å; D361-L367 PolarHBondContact O-N 2.86Å
368N80.4Confident71.6Confident44 Ų4488.7 Ų88.724%0.23546%0.457CS..EExtended strand (participates in β ladder)trans-88.2121.3173.5-173.6-40.1000110.5W360 S370 W371W360-N368 HydrophobicContact CE3-CB 4.13Å; W360-N368 HydrophobicContact CH2-CB 4.09Å; W360-N368 HydrophobicContact CZ3-CB 3.84Å; N368-S370 VanDerWaalsContact C-N 3.27Å; N368-S370 PolarHBondContact O-N 2.78Å; N368-S370 WeakPolarHBondContact OD1-CB 3.45Å; N368-S370 PolarHBondContact OD1-N 3.49Å; N368-S370 PolarHBondContact OD1-OG 2.57Å; N368-W371 PolarHBondContact O-N 3.33Å
369K71Confident71.2Confident80 Ų8088.2 Ų88.235%0.34845%0.447SS..THydrogen-bonded Turntrans-64.2-26.7-179.1-76.1160.7168.9153.60113.6P358 E359 W360 D361 W371 S372 A373P358-K369 WeakPolarHBondContact O-CD 3.46Å; P358-K369 PolarHBondContact O-NZ 3.28Å; E359-K369 WeakPolarHBondContact O-CB 2.92Å; E359-K369 PolarHBondContact O-N 2.82Å; W360-K369 WeakPolarHBondContact O-CE 3.35Å; W360-K369 PolarHBondContact O-NZ 3.32Å; D361-K369 HydrophobicContact CB-CD 4.41Å; D361-K369 HydrophobicContact CB-CG 4.03Å; D361-K369 WeakPolarHBondContact OD2-CE 3.3Å; K369-W371 PolarHBondContact O-N 3.32Å; K369-S372 WeakPolarHBondContact O-CB 3.25Å; K369-S372 PolarHBondContact O-N 3.2Å; K369-S372 VanDerWaalsContact O-N 3.11Å; K369-A373 PolarHBondContact O-N 3.45Å
370S63.3Low71Confident69 Ų6983.9 Ų83.948%0.48343%0.434SS..Hα-helixtrans-63.3-28.5177.571.60000112.6N368 S372 A373 G374N368-S370 VanDerWaalsContact C-N 3.27Å; N368-S370 PolarHBondContact O-N 2.78Å; N368-S370 WeakPolarHBondContact OD1-CB 3.45Å; N368-S370 PolarHBondContact OD1-N 3.49Å; N368-S370 PolarHBondContact OD1-OG 2.57Å; S370-S372 VanDerWaalsContact C-N 3.29Å; S370-S372 PolarHBondContact O-N 3.1Å; S370-A373 PolarHBondContact O-N 3.33Å; S370-G374 PolarHBondContact O-N 2.85Å; S370-G374 VanDerWaalsContact O-N 3.08Å
371W52.5Low70.8Confident203 Ų20388.7 Ų88.777%0.76946%0.457SS*.Hα-helixtrans-74.1-19.4177.5-77.751.4000113.1N368 K369N368-W371 PolarHBondContact O-N 3.33Å; K369-W371 PolarHBondContact O-N 3.32Å
372S50.8Low70.8Confident82 Ų8288.3 Ų88.357%0.57346%0.461SS*.Hα-helixtrans-77.2-41.3172.2-52.90000111.8K369 S370K369-S372 WeakPolarHBondContact O-CB 3.25Å; K369-S372 PolarHBondContact O-N 3.2Å; K369-S372 VanDerWaalsContact O-N 3.11Å; S370-S372 VanDerWaalsContact C-N 3.29Å; S370-S372 PolarHBondContact O-N 3.1Å
373A53.9Low71.4Confident43 Ų4392 Ų9236%0.35548%0.475SS..Hα-helixtrans-71.4-41.7178.600000112.4K369 S370 R375 I376 F377K369-A373 PolarHBondContact O-N 3.45Å; S370-A373 PolarHBondContact O-N 3.33Å; A373-R375 VanDerWaalsContact C-N 3.3Å; A373-R375 PolarHBondContact O-N 3.42Å; A373-I376 PolarHBondContact O-N 3.42Å; A373-F377 HydrophobicContact CB-CE2 4.43Å; A373-F377 VanDerWaalsContact O-CD2 3.28Å; A373-F377 WeakPolarHBondContact O-CD2 3.44Å; A373-F377 PolarHBondContact O-N 3.17Å
374G53.7Low71.9Confident44 Ų4491.1 Ų91.145%0.45448%0.478SS..Hα-helixtrans-58.4-35.2-177.100000114.5S370 G378S370-G374 PolarHBondContact O-N 2.85Å; S370-G374 VanDerWaalsContact O-N 3.08Å; G374-G378 PolarHBondContact O-N 2.94Å
375R56Low72.3Confident192 Ų19292.6 Ų92.673%0.72548%0.484SS*.Hα-helixtrans-68-35.3175.4-70.9-163-174.1-158.25.5113.1A373 G378 I379A373-R375 VanDerWaalsContact C-N 3.3Å; A373-R375 PolarHBondContact O-N 3.42Å; R375-G378 PolarHBondContact O-N 3.44Å; R375-I379 VanDerWaalsContact O-CG1 3.3Å; R375-I379 WeakPolarHBondContact O-CG1 3.34Å; R375-I379 PolarHBondContact O-N 3.1Å
376I59.6Low72.7Confident121 Ų12194.9 Ų94.962%0.62150%0.498SS*.Hα-helixtrans-67.8-44.4179.1-59.2173000109.5A373 A380A373-I376 PolarHBondContact O-N 3.42Å; I376-A380 VanDerWaalsContact O-CB 3.28Å; I376-A380 WeakPolarHBondContact O-CB 3.4Å; I376-A380 PolarHBondContact O-N 2.96Å
377F63.5Low73.1Confident149 Ų14995.7 Ų95.765%0.65450%0.504SS*.Hα-helixtrans-61.7-44.2173.4-72-68.7000112.2A373 A380 F381A373-F377 HydrophobicContact CB-CE2 4.43Å; A373-F377 VanDerWaalsContact O-CD2 3.28Å; A373-F377 WeakPolarHBondContact O-CD2 3.44Å; A373-F377 PolarHBondContact O-N 3.17Å; F377-A380 PolarHBondContact O-N 3.26Å; F377-F381 WeakPolarHBondContact O-CB 3.34Å; F377-F381 PolarHBondContact O-N 2.85Å
378G68.3Low73.6Confident38 Ų3896.9 Ų96.939%0.39251%0.505SS..Hα-helixtrans-58.4-49.5177.200000113.2G374 R375 F381 S382G374-G378 PolarHBondContact O-N 2.94Å; R375-G378 PolarHBondContact O-N 3.44Å; G378-F381 PolarHBondContact O-N 3.01Å; G378-S382 PolarHBondContact O-N 2.74Å; G378-S382 PolarHBondContact O-OG 2.04Å; G378-S382 VanDerWaalsContact O-OG 3.05Å
379I76.7Confident74.3Confident108 Ų10898.1 Ų98.155%0.55451%0.511SS*.Hα-helixtrans-64.7-43.7179-65.8164.9000111R375 S382 I383R375-I379 VanDerWaalsContact O-CG1 3.3Å; R375-I379 WeakPolarHBondContact O-CG1 3.34Å; R375-I379 PolarHBondContact O-N 3.1Å; I379-S382 PolarHBondContact O-N 2.9Å; I379-I383 HydrophobicContact CG2-CD1 3.87Å; I379-I383 WeakPolarHBondContact O-CG1 3.27Å; I379-I383 PolarHBondContact O-N 2.77Å
380A79.2Confident75.4Confident42 Ų4299.1 Ų99.135%0.34752%0.519SS..Hα-helixtrans-62.4-43.4178.100000112.1I376 F377 S382 I383 I384I376-A380 VanDerWaalsContact O-CB 3.28Å; I376-A380 WeakPolarHBondContact O-CB 3.4Å; I376-A380 PolarHBondContact O-N 2.96Å; F377-A380 PolarHBondContact O-N 3.26Å; A380-S382 PolarHBondContact O-N 3.01Å; A380-I383 PolarHBondContact O-N 2.9Å; A380-I384 WeakPolarHBondContact O-CB 3.39Å; A380-I384 VanDerWaalsContact O-CG1 3.28Å; A380-I384 WeakPolarHBondContact O-CG1 3.34Å; A380-I384 PolarHBondContact O-N 2.91Å
381F84.1Confident76.9Confident156 Ų156101.4 Ų101.468%0.68453%0.525SS*.Hα-helixtrans-64-40.8177.2-128.7-87.6000111.8F377 G378 I384 F385F377-F381 WeakPolarHBondContact O-CB 3.34Å; F377-F381 PolarHBondContact O-N 2.85Å; G378-F381 PolarHBondContact O-N 3.01Å; F381-I384 PolarHBondContact O-N 2.03Å; F381-F385 VanDerWaalsContact O-CB 3.27Å; F381-F385 WeakPolarHBondContact O-CB 3.32Å; F381-F385 PolarHBondContact O-N 3.06Å
382S83.1Confident78.9Confident76 Ų7693.8 Ų93.853%0.53150%0.501SS..Hα-helixtrans-60.8-44174.8-61.10000112.3G378 I379 A380 F385 V386G378-S382 PolarHBondContact O-N 2.74Å; G378-S382 PolarHBondContact O-OG 2.04Å; G378-S382 VanDerWaalsContact O-OG 3.05Å; I379-S382 PolarHBondContact O-N 2.9Å; A380-S382 PolarHBondContact O-N 3.01Å; S382-F385 PolarHBondContact O-N 2.88Å; S382-V386 WeakPolarHBondContact O-CG2 3.49Å; S382-V386 PolarHBondContact O-N 2.92Å
383I88.9Confident80.9Confident97 Ų9793.8 Ų93.850%0.49749%0.494SS..Hα-helixtrans-65.4-46.3178-67167000111I379 A380 F385 V386 I387I379-I383 HydrophobicContact CG2-CD1 3.87Å; I379-I383 WeakPolarHBondContact O-CG1 3.27Å; I379-I383 PolarHBondContact O-N 2.77Å; A380-I383 PolarHBondContact O-N 2.9Å; I383-F385 VanDerWaalsContact C-N 3.33Å; I383-F385 PolarHBondContact O-N 3.03Å; I383-V386 PolarHBondContact O-N 2.82Å; I383-I387 HydrophobicContact CG2-CD1 3.88Å; I383-I387 WeakPolarHBondContact O-CG1 3.17Å; I383-I387 PolarHBondContact O-N 3.36Å
384I90.5Very high82.7Confident109 Ų10993.6 Ų93.656%0.55950%0.496SS*.Hα-helixtrans-62.1-41.5178.7-68.7166.2000110.9A380 F381 I387 F388A380-I384 WeakPolarHBondContact O-CB 3.39Å; A380-I384 VanDerWaalsContact O-CG1 3.28Å; A380-I384 WeakPolarHBondContact O-CG1 3.34Å; A380-I384 PolarHBondContact O-N 2.91Å; F381-I384 PolarHBondContact O-N 2.03Å; I384-I387 PolarHBondContact O-N 3.25Å; I384-F388 WeakPolarHBondContact O-CB 3.33Å; I384-F388 PolarHBondContact O-N 3.31Å
385F91.1Very high84.6Confident118 Ų11896.7 Ų96.752%0.51850%0.497SS..Hα-helixtrans-64.5-41.5177.8-173.2-105.5000112.3F381 S382 I383 F388 L389F381-F385 VanDerWaalsContact O-CB 3.27Å; F381-F385 WeakPolarHBondContact O-CB 3.32Å; F381-F385 PolarHBondContact O-N 3.06Å; S382-F385 PolarHBondContact O-N 2.88Å; I383-F385 VanDerWaalsContact C-N 3.33Å; I383-F385 PolarHBondContact O-N 3.03Å; F385-F388 PolarHBondContact O-N 3.14Å; F385-L389 HydrophobicContact CD1-CD1 3.96Å; F385-L389 HydrophobicContact CD1-CG 4.39Å; F385-L389 HydrophobicContact CE1-CD1 3.53Å; F385-L389 HydrophobicContact CE1-CG 4.11Å; F385-L389 HydrophobicContact CZ-CD1 4.06Å; F385-L389 HydrophobicContact CZ-CD2 4.37Å; F385-L389 HydrophobicContact CZ-CG 4.27Å; F385-L389 WeakPolarHBondContact O-CG 3.36Å; F385-L389 PolarHBondContact O-N 3.35Å
386V92.6Very high86.2Confident48 Ų4893.5 Ų93.529%0.29149%0.489SS..Hα-helixtrans-63.4-43.3174.5170.50000111.4S382 I383 F388 L389 I390S382-V386 WeakPolarHBondContact O-CG2 3.49Å; S382-V386 PolarHBondContact O-N 2.92Å; I383-V386 PolarHBondContact O-N 2.82Å; V386-F388 PolarHBondContact O-N 2.02Å; V386-L389 PolarHBondContact O-N 3.34Å; V386-I390 HydrophobicContact CG1-CD1 3.93Å; V386-I390 VanDerWaalsContact O-CG1 3.31Å; V386-I390 WeakPolarHBondContact O-CG1 3.03Å; V386-I390 PolarHBondContact O-N 3.44Å
387I93.3Very high87.6Confident92 Ų9292.2 Ų92.247%0.47249%0.487SS..Hα-helixtrans-61.9-44.1175.6-67.4167.3000110.8I383 I384 L389 I390 L391I383-I387 HydrophobicContact CG2-CD1 3.88Å; I383-I387 WeakPolarHBondContact O-CG1 3.17Å; I383-I387 PolarHBondContact O-N 3.36Å; I384-I387 PolarHBondContact O-N 3.25Å; I387-L389 PolarHBondContact O-N 3.23Å; I387-I390 PolarHBondContact O-N 2.91Å; I387-L391 HydrophobicContact CG2-CD1 4.14Å; I387-L391 WeakPolarHBondContact O-CG 3.29Å; I387-L391 PolarHBondContact O-N 3.42Å
388F94Very high88.8Confident124 Ų12491.5 Ų91.554%0.54448%0.48SS..Hα-helixtrans-61.1-44.6177.1-178.2-100.5000112I384 F385 V386 I390 L391 V392I384-F388 WeakPolarHBondContact O-CB 3.33Å; I384-F388 PolarHBondContact O-N 3.31Å; F385-F388 PolarHBondContact O-N 3.14Å; V386-F388 PolarHBondContact O-N 2.02Å; F388-I390 VanDerWaalsContact C-N 3.35Å; F388-I390 PolarHBondContact O-N 2.88Å; F388-L391 PolarHBondContact O-N 3.08Å; F388-V392 HydrophobicContact CD1-CG2 4.08Å; F388-V392 HydrophobicContact CE1-CG2 3.68Å; F388-V392 HydrophobicContact CE2-CG2 4.14Å; F388-V392 HydrophobicContact CG-CG2 4.48Å; F388-V392 HydrophobicContact CZ-CG2 3.71Å; F388-V392 WeakPolarHBondContact O-CG2 3.42Å; F388-V392 PolarHBondContact O-N 3.31Å
389L94.1Very high89.6Confident69 Ų6993.1 Ų93.136%0.36148%0.479SS..Hα-helixtrans-61-41.3174.9-73.1-179.2000112.3F385 V386 I387 V392 I393F385-L389 HydrophobicContact CD1-CD1 3.96Å; F385-L389 HydrophobicContact CD1-CG 4.39Å; F385-L389 HydrophobicContact CE1-CD1 3.53Å; F385-L389 HydrophobicContact CE1-CG 4.11Å; F385-L389 HydrophobicContact CZ-CD1 4.06Å; F385-L389 HydrophobicContact CZ-CD2 4.37Å; F385-L389 HydrophobicContact CZ-CG 4.27Å; F385-L389 WeakPolarHBondContact O-CG 3.36Å; F385-L389 PolarHBondContact O-N 3.35Å; V386-L389 PolarHBondContact O-N 3.34Å; I387-L389 PolarHBondContact O-N 3.23Å; L389-V392 PolarHBondContact O-N 3Å; L389-I393 WeakPolarHBondContact O-CB 3.41Å; L389-I393 WeakPolarHBondContact O-CD1 3.18Å; L389-I393 WeakPolarHBondContact O-CG1 3.23Å; L389-I393 PolarHBondContact O-N 2.97Å
390I94.3Very high90Very high101 Ų10191.5 Ų91.552%0.51848%0.477SS..Hα-helixtrans-62.2-43.2175.9-68.8165.1000110.9V386 I387 F388 G394V386-I390 HydrophobicContact CG1-CD1 3.93Å; V386-I390 VanDerWaalsContact O-CG1 3.31Å; V386-I390 WeakPolarHBondContact O-CG1 3.03Å; V386-I390 PolarHBondContact O-N 3.44Å; I387-I390 PolarHBondContact O-N 2.91Å; F388-I390 VanDerWaalsContact C-N 3.35Å; F388-I390 PolarHBondContact O-N 2.88Å; I390-G394 PolarHBondContact O-N 2.98Å
391L94.4Very high90Very high117 Ų11796.2 Ų96.261%0.61349%0.486SS*.Hα-helixtrans-65.4-42.3177.2-70.2173.6000112.3I387 F388 G394 F395I387-L391 HydrophobicContact CG2-CD1 4.14Å; I387-L391 WeakPolarHBondContact O-CG 3.29Å; I387-L391 PolarHBondContact O-N 3.42Å; F388-L391 PolarHBondContact O-N 3.08Å; L391-G394 PolarHBondContact O-N 3.31Å; L391-F395 WeakPolarHBondContact O-CB 3.35Å; L391-F395 PolarHBondContact O-N 3.3Å
392V93.9Very high89.5Confident44 Ų4493.2 Ų93.227%0.26748%0.476SS..Hα-helixtrans-63.9-46.1176.5170.20000110.9F388 L389 G394 F395 F396F388-V392 HydrophobicContact CD1-CG2 4.08Å; F388-V392 HydrophobicContact CE1-CG2 3.68Å; F388-V392 HydrophobicContact CE2-CG2 4.14Å; F388-V392 HydrophobicContact CG-CG2 4.48Å; F388-V392 HydrophobicContact CZ-CG2 3.71Å; F388-V392 WeakPolarHBondContact O-CG2 3.42Å; F388-V392 PolarHBondContact O-N 3.31Å; L389-V392 PolarHBondContact O-N 3Å; V392-G394 PolarHBondContact O-N 3.08Å; V392-F395 PolarHBondContact O-N 3.36Å; V392-F396 HydrophobicContact CG1-CD2 3.75Å; V392-F396 HydrophobicContact CG1-CE2 3.64Å; V392-F396 VanDerWaalsContact O-CD2 3.24Å; V392-F396 WeakPolarHBondContact O-CD2 3.35Å; V392-F396 PolarHBondContact O-N 3.27Å
393I93.4Very high88.8Confident81 Ų8193.8 Ų93.842%0.41548%0.479SS..Hα-helixtrans-61.5-44.6175.6-68.4165.3000110.4L389 F395 F396 V397L389-I393 WeakPolarHBondContact O-CB 3.41Å; L389-I393 WeakPolarHBondContact O-CD1 3.18Å; L389-I393 WeakPolarHBondContact O-CG1 3.23Å; L389-I393 PolarHBondContact O-N 2.97Å; I393-F395 VanDerWaalsContact C-N 3.35Å; I393-F395 PolarHBondContact O-N 3.12Å; I393-F396 PolarHBondContact O-N 3.47Å; I393-V397 HydrophobicContact CG2-CG2 4.47Å; I393-V397 WeakPolarHBondContact O-CG2 3.49Å; I393-V397 PolarHBondContact O-N 2.82Å
394G91.5Very high87.5Confident39 Ų3999 Ų9940%0.40249%0.493SS..Hα-helixtrans-60-42176.300000113I390 L391 V392 V397 W398I390-G394 PolarHBondContact O-N 2.98Å; L391-G394 PolarHBondContact O-N 3.31Å; V392-G394 PolarHBondContact O-N 3.08Å; G394-V397 PolarHBondContact O-N 2.74Å; G394-W398 WeakPolarHBondContact O-CB 3.03Å; G394-W398 PolarHBondContact O-N 2.99Å
395F93.1Very high86Confident110 Ų110100 Ų10048%0.48250%0.495SS..Hα-helixtrans-64.5-44.2175.5-178.7-106.7000112.2L391 V392 I393 V397 W398 L399L391-F395 WeakPolarHBondContact O-CB 3.35Å; L391-F395 PolarHBondContact O-N 3.3Å; V392-F395 PolarHBondContact O-N 3.36Å; I393-F395 VanDerWaalsContact C-N 3.35Å; I393-F395 PolarHBondContact O-N 3.12Å; F395-V397 PolarHBondContact O-N 2.84Å; F395-W398 HydrophobicContact CD2-CE3 4.08Å; F395-W398 HydrophobicContact CD2-CZ3 4.47Å; F395-W398 HydrophobicContact CE2-CE3 4.01Å; F395-W398 AromaticContact CE2-CZ3 3.97Å; F395-W398 HydrophobicContact CE2-CZ3 3.97Å; F395-W398 PolarHBondContact O-N 3.38Å; F395-L399 HydrophobicContact CD1-CD1 3.96Å; F395-L399 HydrophobicContact CD1-CG 4.4Å; F395-L399 HydrophobicContact CE1-CD1 3.45Å; F395-L399 VanDerWaalsContact CE1-CD1 3.45Å; F395-L399 HydrophobicContact CE1-CG 4.07Å; F395-L399 HydrophobicContact CE2-CG 4.46Å; F395-L399 HydrophobicContact CZ-CD1 3.84Å; F395-L399 HydrophobicContact CZ-CD2 4.21Å; F395-L399 HydrophobicContact CZ-CG 4.09Å; F395-L399 WeakPolarHBondContact O-CG 3.26Å; F395-L399 PolarHBondContact O-N 3.39Å
396F90.6Very high83.8Confident124 Ų12498.6 Ų98.654%0.54450%0.497SS..Hα-helixtrans-63.7-39.5174.1-82.1-66.3000112.5V392 I393 W398 L399 C400V392-F396 HydrophobicContact CG1-CD2 3.75Å; V392-F396 HydrophobicContact CG1-CE2 3.64Å; V392-F396 VanDerWaalsContact O-CD2 3.24Å; V392-F396 WeakPolarHBondContact O-CD2 3.35Å; V392-F396 PolarHBondContact O-N 3.27Å; I393-F396 PolarHBondContact O-N 3.47Å; F396-W398 VanDerWaalsContact C-N 3.34Å; F396-L399 PolarHBondContact O-N 3.39Å; F396-C400 WeakPolarHBondContact O-CB 3.02Å; F396-C400 PolarHBondContact O-N 3.23Å; F396-C400 PolarHBondContact O-SG 3.5Å; F396-C400 VanDerWaalsContact O-SG 3.35Å
397V89.2Confident81.8Confident95 Ų95103.4 Ų103.458%0.57652%0.522SS*.Hα-helixtrans-63-41173.5170.60000111.1I393 G394 F395 C400 Y401I393-V397 HydrophobicContact CG2-CG2 4.47Å; I393-V397 WeakPolarHBondContact O-CG2 3.49Å; I393-V397 PolarHBondContact O-N 2.82Å; G394-V397 PolarHBondContact O-N 2.74Å; F395-V397 PolarHBondContact O-N 2.84Å; V397-C400 PolarHBondContact O-N 2.72Å; V397-Y401 WeakPolarHBondContact O-CB 3.41Å; V397-Y401 PolarHBondContact O-N 3.22Å
398W87.6Confident79.6Confident134 Ų134107.1 Ų107.151%0.50854%0.541SS..Hα-helixtrans-65.5-41.9175.5179.772.7000112.4G394 F395 F396 C400 Y401 M402G394-W398 WeakPolarHBondContact O-CB 3.03Å; G394-W398 PolarHBondContact O-N 2.99Å; F395-W398 HydrophobicContact CD2-CE3 4.08Å; F395-W398 HydrophobicContact CD2-CZ3 4.47Å; F395-W398 HydrophobicContact CE2-CE3 4.01Å; F395-W398 AromaticContact CE2-CZ3 3.97Å; F395-W398 HydrophobicContact CE2-CZ3 3.97Å; F395-W398 PolarHBondContact O-N 3.38Å; F396-W398 VanDerWaalsContact C-N 3.34Å; W398-C400 VanDerWaalsContact C-N 3.34Å; W398-C400 PolarHBondContact O-N 3.42Å; W398-Y401 WeakPolarHBondContact O-CB 3.06Å; W398-Y401 PolarHBondContact O-N 3.12Å; W398-Y401 VanDerWaalsContact O-N 3.12Å; W398-M402 HydrophobicContact CD2-CG 4.08Å; W398-M402 HydrophobicContact CG-CG 4.42Å; W398-M402 HydrophobicContact CZ2-CE 4.48Å; W398-M402 HydrophobicContact CZ2-CG 3.9Å; W398-M402 HydrophobicContact CZ2-SD 4.36Å; W398-M402 WeakPolarHBondContact O-CG 3.04Å; W398-M402 PolarHBondContact O-N 2.87Å
399L86.9Confident77.2Confident71 Ų71107 Ų10737%0.37255%0.552SS.*Hα-helixtrans-61.8-40.4171.9-71.5-179.1000112F395 F396 Y401 S403F395-L399 HydrophobicContact CD1-CD1 3.96Å; F395-L399 HydrophobicContact CD1-CG 4.4Å; F395-L399 HydrophobicContact CE1-CD1 3.45Å; F395-L399 VanDerWaalsContact CE1-CD1 3.45Å; F395-L399 HydrophobicContact CE1-CG 4.07Å; F395-L399 HydrophobicContact CE2-CG 4.46Å; F395-L399 HydrophobicContact CZ-CD1 3.84Å; F395-L399 HydrophobicContact CZ-CD2 4.21Å; F395-L399 HydrophobicContact CZ-CG 4.09Å; F395-L399 WeakPolarHBondContact O-CG 3.26Å; F395-L399 PolarHBondContact O-N 3.39Å; F396-L399 PolarHBondContact O-N 3.39Å; L399-Y401 VanDerWaalsContact C-N 3.29Å; L399-Y401 PolarHBondContact O-N 3.48Å; L399-S403 VanDerWaalsContact O-CB 3.3Å; L399-S403 WeakPolarHBondContact O-CB 3.4Å; L399-S403 PolarHBondContact O-N 2.83Å; L399-S403 PolarHBondContact O-OG 2.85Å
400C83.7Confident74.6Confident75 Ų75111.9 Ų111.951%0.50757%0.573SS.*Hα-helixtrans-66.8-26.7173.2-72.60000113.5F396 V397 W398 S403 R404F396-C400 WeakPolarHBondContact O-CB 3.02Å; F396-C400 PolarHBondContact O-N 3.23Å; F396-C400 PolarHBondContact O-SG 3.5Å; F396-C400 VanDerWaalsContact O-SG 3.35Å; V397-C400 PolarHBondContact O-N 2.72Å; W398-C400 VanDerWaalsContact C-N 3.34Å; W398-C400 PolarHBondContact O-N 3.42Å; C400-S403 WeakPolarHBondContact CA-OG 3.31Å; C400-S403 PolarHBondContact O-OG 2.94Å; C400-R404 WeakPolarHBondContact O-CG 3.01Å
401Y79.9Confident71.9Confident141 Ų141115.4 Ų115.455%0.55359%0.587SS**Hα-helixtrans-75.9-50.6173.2179.4-96.2000111.3V397 W398 L399 S403 R404 H405V397-Y401 WeakPolarHBondContact O-CB 3.41Å; V397-Y401 PolarHBondContact O-N 3.22Å; W398-Y401 WeakPolarHBondContact O-CB 3.06Å; W398-Y401 PolarHBondContact O-N 3.12Å; W398-Y401 VanDerWaalsContact O-N 3.12Å; L399-Y401 VanDerWaalsContact C-N 3.29Å; L399-Y401 PolarHBondContact O-N 3.48Å; Y401-S403 PolarHBondContact O-N 2.79Å; Y401-R404 PolarHBondContact O-N 2.04Å; Y401-H405 AromaticContact CE2-CD2 3.99Å; Y401-H405 PolarHBondContact O-N 3.47Å; Y401-H405 VanDerWaalsContact O-N 3.11Å
402M73.2Confident69.4Low93 Ų93115.9 Ų115.946%0.45860%0.597SS.*Hα-helixtrans-63.7-38.3179.6-66.8-62.2-71.300112.2W398 R404 H405W398-M402 HydrophobicContact CD2-CG 4.08Å; W398-M402 HydrophobicContact CG-CG 4.42Å; W398-M402 HydrophobicContact CZ2-CE 4.48Å; W398-M402 HydrophobicContact CZ2-CG 3.9Å; W398-M402 HydrophobicContact CZ2-SD 4.36Å; W398-M402 WeakPolarHBondContact O-CG 3.04Å; W398-M402 PolarHBondContact O-N 2.87Å; M402-R404 PolarHBondContact O-N 2.86Å; M402-H405 CarbonylContact O-C 3.45Å; M402-H405 PolarHBondContact O-N 3.37Å
403S69.3Low66.9Low87 Ų87117.6 Ų117.661%0.60862%0.616SS**THydrogen-bonded Turntrans-70.3-15.1173.755.20000114.2L399 C400 Y401L399-S403 VanDerWaalsContact O-CB 3.3Å; L399-S403 WeakPolarHBondContact O-CB 3.4Å; L399-S403 PolarHBondContact O-N 2.83Å; L399-S403 PolarHBondContact O-OG 2.85Å; C400-S403 WeakPolarHBondContact CA-OG 3.31Å; C400-S403 PolarHBondContact O-OG 2.94Å; Y401-S403 PolarHBondContact O-N 2.79Å
404R61.6Low64.5Low206 Ų206122 Ų12278%0.77764%0.639SS**THydrogen-bonded Turntrans-94.2-13.1171.8-78.6-176.9175.7175.22.6114.3C400 Y401 M402C400-R404 WeakPolarHBondContact O-CG 3.01Å; Y401-R404 PolarHBondContact O-N 2.04Å; M402-R404 PolarHBondContact O-N 2.86Å
405H58Low62Low131 Ų131124.5 Ų124.561%0.60665%0.646SS**SBendtrans-124.965.2173.1-72-74.9000112.2Y401 M402Y401-H405 AromaticContact CE2-CD2 3.99Å; Y401-H405 PolarHBondContact O-N 3.47Å; Y401-H405 VanDerWaalsContact O-N 3.11Å; M402-H405 CarbonylContact O-C 3.45Å; M402-H405 PolarHBondContact O-N 3.37Å
406P45.3Very low59.5Low88 Ų88128.7 Ų128.757%0.57166%0.66SS**  trans-73.3128166.332.1-32.3000110.2
407N50.7Low57.1Low150 Ų150129.4 Ų129.480%0.80267%0.669SS**  trans71.1111.2165.7-46-48.2000118.1
408I46.5Very low54.7Low170 Ų170129 Ų12987%0.87267%0.67SS**  trans-119.4125.5133.6-62.7179.8000106.3
409P43.9Very low52.5Low121 Ų121129 Ų12979%0.78668%0.68SS**  trans-83.4175.5-173.733.6-36000114.1
410Q38.9Very low50.5Low172 Ų172135.8 Ų135.880%0.80470%0.702SS**  trans-79.8143.7-171.6-64.7173.5-34.300115.2
411H37.7Very low48.8Very low175 Ų175137.2 Ų137.281%0.8171%0.711SS**  trans62.6165.5145.9-71-46.4000119.1
412P43Very low46.8Very low127 Ų127140.1 Ų140.183%0.82572%0.722SS**  cis-127-173.11441.8-24.1000116.7
413A40.5Very low45.2Very low79 Ų79141.4 Ų141.465%0.65373%0.731SS**  trans-87.4169.3-17400000114.8
414I43.7Very low43.9Very low175 Ų175142.4 Ų142.490%0.89774%0.738SS**  trans-158.7156143-96.2144.5000108.7
415T39.6Very low42.9Very low90 Ų90138.6 Ų138.655%0.55274%0.738SS**  trans-131.4179.2-154.1-46.40000111.7
416Y40.4Very low42.1Very low198 Ų198139.6 Ų139.678%0.77675%0.746SS**  trans88144.5158.7-46.8-64.4000117.1
417L40Very low41.9Very low140 Ų140139.1 Ų139.173%0.73375%0.745SS**  cis-165.5150.8-10.8-119.2162.5000111.9
418S39.2Very low41.5Very low86 Ų86137.8 Ų137.860%0.60174%0.738SS**  trans62.2134.314572.10000120.9
419N40.6Very low41Very low135 Ų135136 Ų13672%0.72273%0.73SS**  -172.7144.154-94.9-48.5000114.3
420Y44.1Very low40.9Very low212 Ų212136.8 Ų136.883%0.83173%0.728SS**  trans19.8162.7134.4-77.8-96000123.4
421P48.5Very low40.8Very low106 Ų106132.8 Ų132.869%0.68872%0.718SS**  -145.5-170.1-50.842.6-23.1000114.6
422Y38.4Very low40.9Very low202 Ų202131.9 Ų131.979%0.79271%0.714SS**  155.2110.8122.3-155-102.4000117
423N39.8Very low40.6Very low120 Ų120134.4 Ų134.464%0.64271%0.712SS**  trans43.1154.1145.8-71-6.2000128.6
424S41.9Very low40.2Very low108 Ų108135.7 Ų135.776%0.75572%0.716SS**  trans81.9136.4158.872.90000117.1
425T40.7Very low39.6Very low126 Ų126133.9 Ų133.977%0.77371%0.714SS**  cis-168.9161.6-6.916.10000107.3
426I41.3Very low39.2Very low151 Ų151140.1 Ų140.177%0.77473%0.727SS**  cis-150.8-174.55.9-140.3158.1000112.7
427S40.8Very low38.7Very low79 Ų79137.2 Ų137.255%0.55273%0.73SS**  trans-45.4172.5171.986.30000119.5
428D41.8Very low38.1Very low122 Ų122140.8 Ų140.865%0.65274%0.735SS**  cis-153.1159.310.2-97.6-51.6000112.1
429N37.2Very low37.6Very low131 Ų131145.6 Ų145.670%0.70175%0.75SS**  trans20152.7134.3-37.9-34.2000120.5
430D41Very low37.1Very low139 Ų139147.2 Ų147.274%0.74375%0.751SS**  cis-165.3162.52.2-134.4-36.9000111.7
431S36.3Very low36.4Very low87 Ų87145.9 Ų145.961%0.60875%0.752SS**  trans36.5149.2148.590.40000125.5
432H40.1Very low35.7Very low156 Ų156148.8 Ų148.872%0.72276%0.756SS**  trans88.4121.4140.6-87.4-56000124.5
433K37.6Very low35.3Very low180 Ų180148 Ų14878%0.78376%0.757SS**  trans71.4102.2138.7-80.3169.2176.51730120.3
434S31Very low34.7Very low106 Ų106148.5 Ų148.574%0.74176%0.758SS**  17.7125.6111.5164.60000117.7
435T32.5Very low34.3Very low138 Ų138153.4 Ų153.485%0.84777%0.766SS**  -153.1155.3116.8-61.20000110.5
436R29.2Very low33.9Very low220 Ų220152.7 Ų152.783%0.8376%0.758SS**  trans-74.4166.7-178.4-48.4167.8-169175.52.3112.2
437V31.9Very low33.6Very low137 Ų137152.5 Ų152.583%0.8376%0.757SS**  -169.3144.4113.8145.90000109.5
438Y27.3Very low33.3Very low216 Ų216154.5 Ų154.585%0.84777%0.768SS**  trans-114.5164.7176.5-84.5-91000110.8
439M27.7Very low32.7Very low186 Ų186158.4 Ų158.492%0.91678%0.779SS**  trans75.6137.3170.3-47.2-172.6-177.200114.2
440K31.2Very low32.4Very low169 Ų169157 Ų15774%0.73578%0.779SS**  -161.7154.955-171.1-167.6175.9-151.10111.1E442K440-E442 IonicContact NZ-OE2 3.37Å; K440-E442 PolarHBondContact NZ-OE2 2.87Å
441H29Very low32Very low184 Ų184156.5 Ų156.585%0.85278%0.776SS**  trans-77.7135165.1-83.778000110.9
442E34Very low31.8Very low167 Ų167159.9 Ų159.978%0.7878%0.783SS**  trans-152.7169.1150.7-150.6123-158.700110K440K440-E442 IonicContact NZ-OE2 3.37Å; K440-E442 PolarHBondContact NZ-OE2 2.87Å
443K28.1Very low31.2Very low187 Ų187157.3 Ų157.381%0.81378%0.782SS**  trans-128.8168.4-158.8-155.3-179.5-171.7-1780110
444I28.1Very low30.9Very low129 Ų129154.3 Ų154.366%0.66278%0.781SS**  trans84.1119.2167.8-51.2155.1000115
445F33.1Very low30.8Very low212 Ų212156.5 Ų156.593%0.9379%0.79SS**  trans-144.1154.3139.4-121.8-84.2000109
446D33.5Very low30.7Very low110 Ų110159 Ų15959%0.58879%0.788SS**  trans-116.6152.7-149.2-90-56.4000114.9
447I34.3Very low30.5Very low148 Ų148156.4 Ų156.476%0.75979%0.79SS**  trans67.8161.7138.2-68.4170.5000116.2
448P34.6Very low30.4Very low121 Ų121155.4 Ų155.479%0.78679%0.79SS**  cis-124176.8316.39.8000117.9
449K29.1Very low30.5Very low204 Ų204150.7 Ų150.789%0.88778%0.783SS**  trans-69.1153.5171.1-56.1165.5177.6173.20113.6
450S31.3Very low30.4Very low100 Ų100152 Ų15270%0.69978%0.784SS**  -170.8161.4124.7620000113.8
451N32Very low30.4Very low129 Ų129147.4 Ų147.469%0.6978%0.784SS**  trans87.2115.6150.8-65.6-7.3000123.5
452H32.4Very low30.5Very low159 Ų159145.2 Ų145.274%0.73678%0.779SS**  trans60.5112.8139.4-66.7-64.7000121.2
453S28.2Very low30.2Very low101 Ų101144 Ų14471%0.70678%0.778SS**  86.5168.880-540000112.9
454P30.2Very low30.5Very low117 Ų117141 Ų14176%0.7678%0.781SS**  -105.2148.3-101.633.9-18.6000114.6K456P454-K456 PolarHBondContact O-N 2.84Å
455V30Very low30.4Very low153 Ų153141.9 Ų141.993%0.92779%0.787SS**  trans-77.3113.7175.3-179.40000110.5
456K30.4Very low30.3Very low189 Ų189137.2 Ų137.282%0.82278%0.777SS**  trans-74.8149.1176.5-84.1179.2171.6177.90112.6P454P454-K456 PolarHBondContact O-N 2.84Å
457L23.7Very low29.9Very low167 Ų167143.1 Ų143.187%0.87479%0.792SS**  trans-60.9134159.1-163.675.5000110.1
458S30.1Very low29.7Very low116 Ų116145.6 Ų145.681%0.81180%0.802SS**  trans-125.6110.4171.960.90000111.3
459T29.1Very low29.4Very low117 Ų117146.9 Ų146.972%0.71880%0.803SS**  trans-80.8152.5174.444.90000112.5
460F27Very low29.3Very low214 Ų214143.1 Ų143.194%0.93980%0.797SS**  trans27.8128.4147.8-91.7-97.2000120.6
461G29.8Very low29.1Very low71 Ų71147.9 Ų147.973%0.73281%0.808SS**  trans177.779.1166.300000115.7
462D30.9Very low29Very low139 Ų139148 Ų14874%0.74380%0.803SS**  trans48.6125.6143.3-69.4-7.5000124.7
463N28.7Very low28.7Very low140 Ų140148.8 Ų148.875%0.74981%0.809SS**  trans57.4107.5130.1-59.6-39.7000121
464S33.1Very low28.8Very low125 Ų125148 Ų14887%0.87479%0.794SS**  -167.8138.6107.628.50000113
465N27Very low28.7Very low148 Ų148148.4 Ų148.479%0.79179%0.789SS**  trans-79.8151.7174.2-149.4-16.4000108.6R467N465-R467 PolarHBondContact OD1-N 2.95Å
466P30.5Very low28.6Very low113 Ų113145.4 Ų145.473%0.73477%0.767SS**  -148.4152.488.237.7-21000116.5
467R25.9Very low28.5Very low235 Ų235145.8 Ų145.889%0.88777%0.765SS**  trans16.7115.4143.6-74.6175.3163156.6-6.2117N465N465-R467 PolarHBondContact OD1-N 2.95Å
468M30.3Very low28.6Very low200 Ų200146.3 Ų146.399%0.98576%0.763SS**  trans-138.7153137.3-125.5-177.517900111.9
469D28.5Very low28.4Very low148 Ų148148 Ų14879%0.79176%0.762SS**  trans-84.1167-156.7-134.3-45.9000114.3
470T25.4Very low28.3Very low124 Ų124148.3 Ų148.376%0.76177%0.766SS**  trans-61.2139.3177.355.30000113.1
471Q28.9Very low28.2Very low200 Ų200146.7 Ų146.794%0.93576%0.755SS**  trans-151.7139.9134.6-115.8170.823.400112.6
472K28.1Very low28.1Very low133 Ų133149.9 Ų149.958%0.57876%0.76SS**  trans-96.3132.1-162.7-165.1-168.5-166.5-1560109.2E474K472-E474 HydrophobicContact CD-CG 4.17Å; K472-E474 WeakPolarHBondContact CE-OE1 3.29Å; K472-E474 VanDerWaalsContact CE-OE2 3.26Å; K472-E474 WeakPolarHBondContact CE-OE2 3.34Å; K472-E474 HydrophobicContact CG-CG 4.16Å; K472-E474 IonicContact NZ-OE1 2.93Å; K472-E474 PolarHBondContact NZ-OE1 2.04Å; K472-E474 IonicContact NZ-OE2 2.89Å; K472-E474 PolarHBondContact NZ-OE2 2.03Å
473M26.9Very low27.8Very low175 Ų175149.2 Ų149.286%0.86276%0.762SS**  trans-120.289171.9-159.4173.6-171.600109.6
474E30.6Very low27.7Very low85 Ų85150.3 Ų150.340%0.39777%0.767SS.*  trans-86109.4176.6-81.6173140.400110.9K472K472-E474 HydrophobicContact CD-CG 4.17Å; K472-E474 WeakPolarHBondContact CE-OE1 3.29Å; K472-E474 VanDerWaalsContact CE-OE2 3.26Å; K472-E474 WeakPolarHBondContact CE-OE2 3.34Å; K472-E474 HydrophobicContact CG-CG 4.16Å; K472-E474 IonicContact NZ-OE1 2.93Å; K472-E474 PolarHBondContact NZ-OE1 2.04Å; K472-E474 IonicContact NZ-OE2 2.89Å; K472-E474 PolarHBondContact NZ-OE2 2.03Å
475N29Very low27.3Very low125 Ų125154.1 Ų154.167%0.66877%0.768SS**  trans-99.5107.1160.9-80.1-12.2000108.8
476I27.4Very low27.4Very low89 Ų89153.8 Ų153.846%0.45677%0.771SS.*  trans-105.5127.7170.5-60.6175.4000107.3
477Y28Very low27.2Very low198 Ų198157.4 Ų157.478%0.77678%0.776SS**  trans-113.4124.7168.9-72.8-83.5000108.9
478E25.2Very low27.2Very low177 Ų177153.6 Ų153.683%0.82777%0.768SS**  trans-81.4147.9169.8-65.6178.8172.800110.4
479L26.6Very low27.2Very low151 Ų151151 Ų15179%0.79176%0.758SS**  trans-141.3113.9177.7-105.2157.1000108.8
480P26.2Very low27Very low124 Ų124151 Ų15181%0.80576%0.758SS**PPolyproline II helixtrans-74.7138178.630-33.5000110.9
481Y26.3Very low27.4Very low181 Ų181151.8 Ų151.871%0.7176%0.763SS**PPolyproline II helixtrans-89.2130172-94.6-101000110.7
482T26Very low27.3Very low138 Ų138148.6 Ų148.685%0.84775%0.752SS**PPolyproline II helixtrans-103.8127.2156.246.10000109.4
483T24.6Very low27.5Very low125 Ų125151.7 Ų151.777%0.76777%0.766SS**PPolyproline II helixtrans-86.3132.6174.648.40000110.4
484N26.9Very low27.7Very low162 Ų162150 Ų15087%0.86676%0.76SS**  trans-135.9114.3156.5-96.3-30.6000110.3
485K24.8Very low27.9Very low205 Ų205150.6 Ų150.689%0.89177%0.774SS**  trans-101.2121.3164.2-77.5178.5176.1173.90107.7
486T28.5Very low28.2Very low141 Ų141152 Ų15287%0.86578%0.78SS**  trans-148.5145.8155.71.20000110.8
487K27.1Very low28.5Very low190 Ų190152.8 Ų152.883%0.82679%0.786SS**  trans-94144.6-169.2-73.4179.7173-178.10111.8
488Q25.9Very low28.8Very low154 Ų154152.5 Ų152.572%0.7278%0.783SS**  48120.5123.1-153.4-179.7-500119.1
489N30Very low29.2Very low147 Ų147151.6 Ų151.679%0.78678%0.784SS**  179.9148.6117.9-88.1-12.5000112.4
490D25.7Very low29.5Very low147 Ų147148 Ų14879%0.78678%0.784SS**  trans-76.3150.6-178.9-45.9-88000113.7
491V32.3Very low29.9Very low141 Ų141148.1 Ų148.186%0.85579%0.787SS**  trans-146.2130.11411800000110
492N27.5Very low30.3Very low133 Ų133144.3 Ų144.371%0.71179%0.785SS**  trans-80.1154175.4-116.8-26.2000112.3
493F32.4Very low30.5Very low198 Ų198147.3 Ų147.387%0.86879%0.786SS**  trans-138.4116.5154.2-115.7-86.2000111.1
494N30.2Very low30.7Very low140 Ų140147 Ų14775%0.74979%0.785SS**  trans-109.1143.9176.6-89.7-29000110
495S35.6Very low30.5Very low97 Ų97145 Ų14568%0.67878%0.779SS**  trans-163.3116.914755.40000112.9
496L34.5Very low30.7Very low154 Ų154143.1 Ų143.181%0.80678%0.776SS**  58.7136.4124.3-69.5126000119.9
497D35Very low30.5Very low106 Ų106144 Ų14457%0.56777%0.771SS**  cis-165.5162.6-9.8-145.5-2.1000113.3
498R33.9Very low30.6Very low192 Ų192140.7 Ų140.773%0.72577%0.771SS**  trans70.6116.2149.7-77.6169-145.1-143.1-0.5125.7
499N33.2Very low30.7Very low157 Ų157140.2 Ų140.284%0.8477%0.772SS**  85.1128.2124.2-63.9-5.3000121
500G33.1Very low30.5Very low77 Ų77140.5 Ų140.579%0.79477%0.774SS**  trans-173.9-33.8172.500000118.1
501S33.4Very low30.6Very low126 Ų126141.5 Ų141.588%0.88177%0.774SS**  trans68.4159.8177.9-91.50000118.6
502P34.9Very low30.5Very low100 Ų100142.3 Ų142.365%0.64977%0.773SS**  trans-125.1170.3-148.142.9-31000115.4
503F30.9Very low30.5Very low201 Ų201142.2 Ų142.288%0.88277%0.771SS**  trans-152.9118.7148.6-98.6-68.7000114.8
504T28.2Very low30.2Very low119 Ų119142.2 Ų142.273%0.7377%0.767SS**  trans53.9102.9144.146.40000123.1
505T23.9Very low30.2Very low121 Ų121139.9 Ų139.974%0.74276%0.757SS**  trans-9.9131.6131-42.90000118.8
506I28.6Very low29.8Very low165 Ų165141 Ų14185%0.84676%0.756SS**  trans-138128137.4-67.5-171.5000108.7
507Q24.7Very low29.7Very low159 Ų159141.3 Ų141.374%0.74375%0.748SS**  trans-79141.7165.3-67.2163.2-81.100109.8
508S27.9Very low29.7Very low120 Ų120143.4 Ų143.484%0.83976%0.759SS**  trans-127.6121.1153.866.30000109.7
509I28.5Very low29.7Very low144 Ų144139.7 Ų139.774%0.73876%0.758SS**  trans-85155.4-172.6-64.4159000109.9
510N25.6Very low29.6Very low154 Ų154137.7 Ų137.782%0.82475%0.746SS**  trans-54.5130.4176-53.5-50.5000113
511E28.5Very low29.6Very low167 Ų167142.1 Ų142.178%0.7875%0.748SS**  trans-14887.3146.3-73.9-158.1162.800110.7I513E511-I513 PolarHBondContact O-N 2.8Å
512N29.2Very low29.9Very low159 Ų159141 Ų14185%0.8574%0.74SS**  trans-88.491.7163.5-88.3-14000108.7Y514N512-Y514 PolarHBondContact O-N 2.9Å
513I28.9Very low29.9Very low130 Ų130145 Ų14567%0.66775%0.748SS**  trans-70113174.8-61.5175.4000109E511 V515E511-I513 PolarHBondContact O-N 2.8Å; I513-V515 HydrophobicContact CG2-CG2 4.05Å; I513-V515 PolarHBondContact O-N 3.03Å
514Y26.3Very low30.2Very low199 Ų199143.7 Ų143.778%0.7874%0.744SS**  trans-71.8115.7167-84.1-102.7000109.4N512N512-Y514 PolarHBondContact O-N 2.9Å
515V29.4Very low30.6Very low90 Ų90146.1 Ų146.155%0.54575%0.752SS.*  trans-106.3112.8164.6-173.90000108.2I513 Y517I513-V515 HydrophobicContact CG2-CG2 4.05Å; I513-V515 PolarHBondContact O-N 3.03Å; V515-Y517 HydrophobicContact CB-CD2 4.16Å; V515-Y517 HydrophobicContact CB-CE2 3.74Å; V515-Y517 HydrophobicContact CG1-CD2 3.82Å; V515-Y517 HydrophobicContact CG1-CE2 3.39Å; V515-Y517 WeakPolarHBondContact O-CD2 3.43Å
516N27.2Very low31.3Very low121 Ų121148.5 Ų148.565%0.64776%0.755SS**  trans-75.7122.8172.2-177.8-12.7000108.9D518N516-D518 WeakPolarHBondContact OD1-CB 3.04Å; N516-D518 PolarHBondContact OD1-N 3.03Å
517Y32.8Very low31.7Very low161 Ų161147.2 Ų147.263%0.63175%0.749SS**  trans-107.17.9-176.4-88.4-78.7000114.4V515 T519 L520V515-Y517 HydrophobicContact CB-CD2 4.16Å; V515-Y517 HydrophobicContact CB-CE2 3.74Å; V515-Y517 HydrophobicContact CG1-CD2 3.82Å; V515-Y517 HydrophobicContact CG1-CE2 3.39Å; V515-Y517 WeakPolarHBondContact O-CD2 3.43Å; Y517-T519 PolarHBondContact O-N 3.24Å; Y517-L520 PolarHBondContact O-N 2.94Å
518D34.1Very low32.3Very low150 Ų150147.3 Ų147.380%0.80276%0.755SS**THydrogen-bonded Turntrans-69.77.7-175.5-67.7-25.5000114.7N516N516-D518 WeakPolarHBondContact OD1-CB 3.04Å; N516-D518 PolarHBondContact OD1-N 3.03Å
519T34.2Very low32.9Very low114 Ų114150.2 Ų150.270%0.69976%0.76SS**THydrogen-bonded Turntrans-120.42.4-177.540.60000116.2Y517Y517-T519 PolarHBondContact O-N 3.24Å
520L32Very low33.2Very low115 Ų115147.7 Ų147.760%0.60276%0.755SS**SBendtrans-102.3-17.3177.1-101.185.6000116Y517 S522Y517-L520 PolarHBondContact O-N 2.94Å; L520-S522 PolarHBondContact O-N 3.12Å; L520-S522 VanDerWaalsContact O-N 3.11Å
521M33.2Very low33.5Very low170 Ų170147.2 Ų147.284%0.83775%0.753SS**THydrogen-bonded Turntrans-76.27.3-174.3-84.4-112.759.600115.9
522S38.2Very low34Very low101 Ų101151.1 Ų151.171%0.70678%0.776SS**THydrogen-bonded Turntrans-114.98.7-175.5630000115.9L520L520-S522 PolarHBondContact O-N 3.12Å; L520-S522 VanDerWaalsContact O-N 3.11Å
523K35.3Very low34.3Very low186 Ų186150.7 Ų150.781%0.80977%0.772SS**SBendtrans-123.2-11.5-178.4-90.6-174.2173.9-179.30117.7
524E37.7Very low34.5Very low173 Ų173151.8 Ų151.881%0.80878%0.778SS**SBendtrans-104.5-3.4-178.2-70.2-178.414200114.3Q526E524-Q526 PolarHBondContact O-N 3.46Å
525L36.3Very low35Very low169 Ų169149.2 Ų149.289%0.88578%0.778SS**THydrogen-bonded Turntrans-95.537.1178.2-153.879.1000113.6
526Q37.9Very low35.3Very low172 Ų172152.6 Ų152.680%0.80479%0.791SS**THydrogen-bonded Turntrans-133.80.1-177.3-127.8177.7-4.400116.1E524E524-Q526 PolarHBondContact O-N 3.46Å
527N38.2Very low35.8Very low138 Ų138154.6 Ų154.674%0.73880%0.8SS**SBendtrans-109-19.6-177.2-83.6-12.2000116.1L529N527-L529 PolarHBondContact O-N 2.72Å
528D38.1Very low36Very low161 Ų161154.2 Ų154.286%0.86181%0.812SS**SBendtrans-92.220.6-173.9-77.3-15.4000114.9
529L38.7Very low36.2Very low181 Ų181154.5 Ų154.595%0.94881%0.812SS**SBendtrans-111.424.5177.8-125.189.7000114.3N527N527-L529 PolarHBondContact O-N 2.72Å
530S35.7Very low36.3Very low90 Ų90157.6 Ų157.663%0.62982%0.821SS**SBendtrans-122.50.3-176.261.90000115.7
531N32.1Very low36.7Very low145 Ų145161.2 Ų161.278%0.77584%0.839SS**  trans-146.780.5177.2-74.4-72000111.9
532I38.8Very low37Very low248 Ų248160.4 Ų160.4100%1.27284%0.84SS**  trans1760147.7-91.6154.6000108.3

Retrieved 532 of 532 residues in 194.1 ms (Link to these results)

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