A0A5K4F3U3_SCHMA Loading...

SUN domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4F3U3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 250 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M36.6Very low38.6Very low220 Ų220112.7 Ų112.7100%1.08456%0.561SS**  0116.30-67.4176.6-170.200106.9H3M1-H3 PolarHBondContact O-N 3.39Å; M1-H3 VanDerWaalsContact O-N 3.15Å
2N36.9Very low39Very low173 Ų173115.8 Ų115.893%0.92557%0.572SS**  trans-77.894.6177.5-80.9-16000107.8S4N2-S4 PolarHBondContact O-N 3.44Å; N2-S4 VanDerWaalsContact O-N 3.1Å
3H34.2Very low39.1Very low143 Ų143118.4 Ų118.466%0.66257%0.573SS**  trans-59.2116.5165.2-73.8-61.5000107.5M1 D7M1-H3 PolarHBondContact O-N 3.39Å; M1-H3 VanDerWaalsContact O-N 3.15Å; H3-D7 IonicContact ND1-OD2 3.55Å; H3-D7 PolarHBondContact ND1-OD2 3.19Å
4S38Very low39.5Very low55 Ų55110.8 Ų110.839%0.38554%0.537SS..  trans-69.1149175.887.70000107.5N2 Y6 D7N2-S4 PolarHBondContact O-N 3.44Å; N2-S4 VanDerWaalsContact O-N 3.1Å; S4-Y6 PolarHBondContact O-N 3.15Å; S4-Y6 WeakPolarHBondContact OG-CB 3.36Å; S4-Y6 PolarHBondContact OG-N 3.31Å; S4-D7 PolarHBondContact N-OD2 3.44Å; S4-D7 WeakPolarHBondContact O-CB 3.35Å; S4-D7 PolarHBondContact O-N 3.5Å
5I39.1Very low40Very low80 Ų80107.7 Ų107.741%0.4152%0.521SS..Hα-helixtrans-53.5-22.9174.4-85.6168.5000111.9D7 L8 I9 P143I5-D7 VanDerWaalsContact C-N 3.31Å; I5-D7 PolarHBondContact O-N 3.32Å; I5-L8 HydrophobicContact CG1-CD1 4.47Å; I5-L8 WeakPolarHBondContact O-CB 3.41Å; I5-L8 PolarHBondContact O-N 2.81Å; I5-I9 HydrophobicContact CG2-CD1 4.38Å; I5-I9 PolarHBondContact O-N 3.1Å; I5-P143 HydrophobicContact CD1-CB 4.34Å
6Y35.5Very low40.6Very low177 Ų177104.8 Ų104.869%0.69451%0.509SS*.Hα-helixtrans-64.5-32.1172.3-68-82000113.4S4 L8 I9 N10S4-Y6 PolarHBondContact O-N 3.15Å; S4-Y6 WeakPolarHBondContact OG-CB 3.36Å; S4-Y6 PolarHBondContact OG-N 3.31Å; Y6-L8 VanDerWaalsContact C-N 3.29Å; Y6-L8 PolarHBondContact O-N 3.37Å; Y6-I9 HydrophobicContact CD1-CD1 4.35Å; Y6-I9 PolarHBondContact O-N 3.06Å; Y6-N10 PolarHBondContact O-N 3.37Å
7D40.3Very low41.3Very low68 Ų6899.4 Ų99.436%0.36448%0.483SS..Hα-helixtrans-66.2-35.3174.4-65.6-26.2000111.1H3 S4 I5 I9 N10 H11H3-D7 IonicContact ND1-OD2 3.55Å; H3-D7 PolarHBondContact ND1-OD2 3.19Å; S4-D7 PolarHBondContact N-OD2 3.44Å; S4-D7 WeakPolarHBondContact O-CB 3.35Å; S4-D7 PolarHBondContact O-N 3.5Å; I5-D7 VanDerWaalsContact C-N 3.31Å; I5-D7 PolarHBondContact O-N 3.32Å; D7-I9 VanDerWaalsContact C-N 3.34Å; D7-I9 PolarHBondContact O-N 2.82Å; D7-N10 PolarHBondContact O-N 3.32Å; D7-H11 PolarHBondContact O-CE1 3.46Å; D7-H11 VanDerWaalsContact O-CE1 3.32Å; D7-H11 PolarHBondContact O-ND1 3.27Å
8L40.4Very low42.3Very low65 Ų6594.2 Ų94.234%0.3446%0.458SS..Hα-helixtrans-65.5-34.6175.7-91.4150.9000112.1I5 Y6 H11 I14I5-L8 HydrophobicContact CG1-CD1 4.47Å; I5-L8 WeakPolarHBondContact O-CB 3.41Å; I5-L8 PolarHBondContact O-N 2.81Å; Y6-L8 VanDerWaalsContact C-N 3.29Å; Y6-L8 PolarHBondContact O-N 3.37Å; L8-H11 VanDerWaalsContact O-CB 3.31Å; L8-H11 WeakPolarHBondContact O-CB 2.99Å; L8-H11 PolarHBondContact O-N 2.96Å; L8-I14 WeakPolarHBondContact O-CD1 3.13Å
9I39.9Very low43.2Very low46 Ų4689.3 Ų89.324%0.23643%0.434CS..Hα-helixtrans-72.4-31.6178.9-59.5159.3000111.2I5 Y6 D7 H11 Y54I5-I9 HydrophobicContact CG2-CD1 4.38Å; I5-I9 PolarHBondContact O-N 3.1Å; Y6-I9 HydrophobicContact CD1-CD1 4.35Å; Y6-I9 PolarHBondContact O-N 3.06Å; D7-I9 VanDerWaalsContact C-N 3.34Å; D7-I9 PolarHBondContact O-N 2.82Å; I9-H11 PolarHBondContact O-N 2.91Å; I9-Y54 WeakPolarHBondContact CD1-OH 3.48Å
10N41.8Very low44Very low123 Ų12385.6 Ų85.666%0.65842%0.416SS*.THydrogen-bonded Turntrans-71.8-2.5175.4-88.6-17.6000114.1Y6 D7 H12Y6-N10 PolarHBondContact O-N 3.37Å; D7-N10 PolarHBondContact O-N 3.32Å; N10-H12 PolarHBondContact O-N 2.97Å; N10-H12 PolarHBondContact O-ND1 3.27Å
11H42.1Very low44.7Very low90 Ų9081.5 Ų81.542%0.41740%0.396SS..  trans-72104.9173.4-76.734.9000109.1D7 L8 I9 Y13 I14D7-H11 PolarHBondContact O-CE1 3.46Å; D7-H11 VanDerWaalsContact O-CE1 3.32Å; D7-H11 PolarHBondContact O-ND1 3.27Å; L8-H11 VanDerWaalsContact O-CB 3.31Å; L8-H11 WeakPolarHBondContact O-CB 2.99Å; L8-H11 PolarHBondContact O-N 2.96Å; I9-H11 PolarHBondContact O-N 2.91Å; H11-Y13 HydrophobicContact CB-CD2 3.9Å; H11-Y13 PolarHBondContact O-N 3.18Å; H11-I14 PolarHBondContact O-N 3.32Å
12H43.3Very low45.6Very low150 Ų15071.4 Ų71.469%0.69435%0.346SS*.Hα-helixtrans-46.8-29175.3-76.257.2000112.3N10 I14 H15N10-H12 PolarHBondContact O-N 2.97Å; N10-H12 PolarHBondContact O-ND1 3.27Å; H12-I14 PolarHBondContact O-N 2.77Å; H12-I14 VanDerWaalsContact O-N 3.16Å; H12-H15 WeakPolarHBondContact O-CB 3.31Å; H12-H15 PolarHBondContact O-N 3.1Å
13Y40Very low46.4Very low149 Ų14963.8 Ų63.858%0.58431%0.306SS*.Hα-helixtrans-52.9-32.1175.4-51.5-67.6000115.1H11 H15H11-Y13 HydrophobicContact CB-CD2 3.9Å; H11-Y13 PolarHBondContact O-N 3.18Å; Y13-H15 VanDerWaalsContact C-N 3.33Å
14I44.4Very low47.4Very low12 Ų1259.4 Ų59.46%0.06229%0.287CS..Hα-helixtrans-72.3-32.7179.8-59.8-179.2000110.8L8 H11 H12 D16 V17 L46 I50 P204 F205L8-I14 WeakPolarHBondContact O-CD1 3.13Å; H11-I14 PolarHBondContact O-N 3.32Å; H12-I14 PolarHBondContact O-N 2.77Å; H12-I14 VanDerWaalsContact O-N 3.16Å; I14-D16 PolarHBondContact O-N 3.31Å; I14-V17 PolarHBondContact O-N 3.11Å; I14-L46 HydrophobicContact CG2-CD2 3.89Å; I14-L46 HydrophobicContact CG2-CG 4.23Å; I14-I50 HydrophobicContact CG2-CD1 3.27Å; I14-P204 HydrophobicContact CG1-CG 4.39Å; I14-F205 HydrophobicContact CB-CE2 4.35Å; I14-F205 HydrophobicContact CD1-CE2 4.3Å; I14-F205 HydrophobicContact CD1-CZ 3.98Å; I14-F205 HydrophobicContact CG1-CE2 3.92Å; I14-F205 HydrophobicContact CG1-CZ 4.11Å; I14-F205 HydrophobicContact CG2-CE2 3.88Å; I14-F205 HydrophobicContact CG2-CZ 3.94Å
15H47.9Very low48Very low64 Ų6459.5 Ų59.530%0.29629%0.285SS..Hα-helixtrans-71.2-17.8-175-65-39.1000113.6H12 Y13 K47H12-H15 WeakPolarHBondContact O-CB 3.31Å; H12-H15 PolarHBondContact O-N 3.1Å; Y13-H15 VanDerWaalsContact C-N 3.33Å; H15-K47 HydrophobicContact CB-CD 4.07Å; H15-K47 WeakPolarHBondContact ND1-CG 3.48Å
16D49.9Very low48.4Very low61 Ų6158.3 Ų58.333%0.32628%0.28SS..THydrogen-bonded Turntrans-95.9-0-176.9-65-28.2000112.3I14 N178I14-D16 PolarHBondContact O-N 3.31Å; D16-N178 HydrophobicContact CB-CB 4.1Å; D16-N178 WeakPolarHBondContact O-CA 3.2Å; D16-N178 WeakPolarHBondContact O-CB 3.45Å; D16-N178 PolarHBondContact O-N 2.62Å
17V52.7Low48.6Very low13 Ų1354.3 Ų54.38%0.07927%0.274CS..EExtended strand (participates in β ladder)trans-82.5126.5179.1-178.40000110.4I14 L46 Q177I14-V17 PolarHBondContact O-N 3.11Å; V17-L46 HydrophobicContact CB-CB 3.71Å; V17-L46 HydrophobicContact CB-CD2 3.68Å; V17-L46 HydrophobicContact CB-CG 4.36Å; V17-L46 HydrophobicContact CG1-CB 4.11Å; V17-L46 HydrophobicContact CG1-CD2 4.05Å; V17-L46 HydrophobicContact CG2-CD2 4.02Å; V17-L46 VanDerWaalsContact O-CB 3.29Å; V17-L46 WeakPolarHBondContact O-CB 3.29Å; V17-L46 PolarHBondContact O-N 3.12Å; V17-Q177 HydrophobicContact CG2-CB 4.33Å; V17-Q177 HydrophobicContact CG2-CG 4.23Å
18E58.8Low48.7Very low7 Ų758.2 Ų58.23%0.03330%0.295CS..EExtended strand (participates in β ladder)trans-122139.4-177.4-62.8-62.1164.100109.9F20 H42 S45 F176 N178E18-F20 HydrophobicContact CB-CD2 4.11Å; E18-F20 HydrophobicContact CB-CE2 3.35Å; E18-F20 HydrophobicContact CB-CZ 3.93Å; E18-F20 HydrophobicContact CG-CE2 4.48Å; E18-F20 WeakPolarHBondContact O-CD2 3.48Å; E18-H42 IonicContact OE2-CD2 3.58Å; E18-H42 IonicContact OE2-CE1 3.44Å; E18-H42 IonicContact OE2-NE2 3.61Å; E18-H42 PolarHBondContact OE2-NE2 2.94Å; E18-S45 VanDerWaalsContact CD-CB 3.47Å; E18-S45 VanDerWaalsContact OE1-CB 3.24Å; E18-S45 WeakPolarHBondContact OE1-CB 3.25Å; E18-S45 WeakPolarHBondContact OE2-CA 3.2Å; E18-S45 WeakPolarHBondContact OE2-CB 3.49Å; E18-S45 PolarHBondContact OE2-N 3.29Å; E18-S45 VanDerWaalsContact OE2-N 3.16Å; E18-F176 PolarHBondContact N-O 2.94Å; E18-F176 PolarHBondContact O-N 2.98Å; E18-F176 VanDerWaalsContact O-O 3.12Å; E18-N178 HydrophobicContact CG-CB 4.3Å
19I59.3Low48.7Very low1 Ų161.9 Ų61.91%0.00532%0.315CS..EExtended strand (participates in β ladder)trans-99.4128.3-179.7-53.8-172.6000109L43 I44 I49 F138 V152 L173 Y175I19-L43 HydrophobicContact CG2-CD1 4.25Å; I19-L43 WeakPolarHBondContact O-CB 3.38Å; I19-L43 PolarHBondContact O-N 2.72Å; I19-I44 HydrophobicContact CB-CG2 4.01Å; I19-I44 WeakPolarHBondContact CB-O 3.21Å; I19-I44 HydrophobicContact CD1-CG2 3.92Å; I19-I44 HydrophobicContact CG1-CG2 4.19Å; I19-I44 PolarHBondContact N-O 2.68Å; I19-I49 HydrophobicContact CD1-CD1 3.42Å; I19-I49 VanDerWaalsContact CD1-CD1 3.42Å; I19-F138 HydrophobicContact CD1-CD1 4.14Å; I19-F138 HydrophobicContact CD1-CE1 3.85Å; I19-F138 HydrophobicContact CG2-CE1 4.18Å; I19-F138 HydrophobicContact CG2-CZ 4.42Å; I19-V152 HydrophobicContact CD1-CG1 4.16Å; I19-L173 HydrophobicContact CG2-CD2 4.04Å; I19-Y175 HydrophobicContact CD1-CD1 4.12Å; I19-Y175 HydrophobicContact CD1-CE1 3.56Å; I19-Y175 HydrophobicContact CG1-CD1 3.84Å; I19-Y175 HydrophobicContact CG1-CE1 3.81Å; I19-Y175 HydrophobicContact CG2-CE1 4.33Å
20F59.5Low48.6Very low15 Ų1566.3 Ų66.37%0.06634%0.339CS..EExtended strand (participates in β ladder)trans-126.7148.8179.2-61.5-105.7000111.4E18 W40 L41 H42 K174 F176 I228E18-F20 HydrophobicContact CB-CD2 4.11Å; E18-F20 HydrophobicContact CB-CE2 3.35Å; E18-F20 HydrophobicContact CB-CZ 3.93Å; E18-F20 HydrophobicContact CG-CE2 4.48Å; E18-F20 WeakPolarHBondContact O-CD2 3.48Å; F20-W40 HydrophobicContact CB-CB 4.38Å; F20-W40 HydrophobicContact CB-CE3 3.85Å; F20-W40 HydrophobicContact CD1-CB 4.11Å; F20-L41 CarbonylContact C-O 3.6Å; F20-L41 VanDerWaalsContact CA-O 3.23Å; F20-L41 WeakPolarHBondContact CA-O 3.32Å; F20-H42 VanDerWaalsContact CD1-CA 3.5Å; F20-H42 HydrophobicContact CD1-CB 3.89Å; F20-H42 HydrophobicContact CE1-CB 3.71Å; F20-H42 AromaticContact CE1-CD2 3.95Å; F20-H42 AromaticContact CZ-CD2 3.97Å; F20-K174 PolarHBondContact N-O 2.81Å; F20-K174 PolarHBondContact O-N 2.98Å; F20-F176 HydrophobicContact CB-CD2 4.06Å; F20-F176 HydrophobicContact CB-CE2 3.97Å; F20-F176 HydrophobicContact CD2-CB 4.33Å; F20-F176 AromaticContact CD2-CD2 3.37Å; F20-F176 HydrophobicContact CD2-CD2 3.37Å; F20-F176 HydrophobicContact CD2-CE2 4.14Å; F20-F176 HydrophobicContact CD2-CG 4.32Å; F20-F176 HydrophobicContact CE2-CB 4.18Å; F20-F176 AromaticContact CE2-CD2 3.86Å; F20-F176 HydrophobicContact CE2-CD2 3.86Å; F20-F176 AromaticContact CG-CD2 3.91Å; F20-F176 HydrophobicContact CG-CD2 3.91Å; F20-F176 HydrophobicContact CG-CE2 4.24Å; F20-I228 HydrophobicContact CE1-CD1 4.03Å; F20-I228 HydrophobicContact CZ-CD1 4.14Å
21L57.3Low48.4Very low0 Ų068.6 Ų68.60%035%0.351CS..EExtended strand (participates in β ladder)trans-99128170.2-176.671.1000110.7W40 L41 L43 L63 I134 L171 L173L21-W40 CarbonylContact O-C 3.59Å; L21-W40 WeakPolarHBondContact O-CA 3.44Å; L21-L41 HydrophobicContact CB-CB 4.29Å; L21-L41 HydrophobicContact CD2-CD1 4.32Å; L21-L41 PolarHBondContact N-O 2.69Å; L21-L41 PolarHBondContact O-N 2.88Å; L21-L43 HydrophobicContact CB-CD1 4.14Å; L21-L43 HydrophobicContact CB-CD2 4.22Å; L21-L43 HydrophobicContact CB-CG 4.31Å; L21-L63 HydrophobicContact CD2-CD1 3.71Å; L21-I134 HydrophobicContact CD1-CD1 4.42Å; L21-I134 HydrophobicContact CD2-CD1 3.45Å; L21-I134 VanDerWaalsContact CD2-CD1 3.45Å; L21-L171 HydrophobicContact CD1-CB 4.09Å; L21-L171 HydrophobicContact CD1-CD2 3.77Å; L21-L171 HydrophobicContact CD1-CG 4.46Å; L21-L171 HydrophobicContact CD2-CD2 3.92Å; L21-L171 HydrophobicContact CG-CD2 4.28Å; L21-L173 HydrophobicContact CB-CD2 4.47Å; L21-L173 HydrophobicContact CD1-CD2 4.03Å; L21-L173 HydrophobicContact CD1-CG 4.16Å
22E55.5Low48.1Very low8 Ų871.7 Ų71.74%0.03737%0.371CS..EExtended strand (participates in β ladder)trans-77.1120.9168.2-158.2169.8-155.300110.6N24 S38 K39 W40 K172 K174E22-N24 WeakPolarHBondContact CG-OD1 3.4Å; E22-N24 PolarHBondContact OE1-OD1 2.95Å; E22-S38 WeakPolarHBondContact OE1-CB 3.37Å; E22-S38 PolarHBondContact OE1-OG 2.77Å; E22-K39 CarbonylContact C-O 3.49Å; E22-K39 VanDerWaalsContact CA-O 3.29Å; E22-K39 WeakPolarHBondContact CA-O 3.4Å; E22-W40 HydrophobicContact CB-CE3 4.07Å; E22-W40 HydrophobicContact CB-CH2 3.41Å; E22-W40 VanDerWaalsContact CB-CH2 3.41Å; E22-W40 HydrophobicContact CB-CZ2 4.28Å; E22-W40 HydrophobicContact CB-CZ3 3.35Å; E22-W40 HydrophobicContact CG-CE3 4.42Å; E22-W40 HydrophobicContact CG-CH2 3.34Å; E22-W40 HydrophobicContact CG-CZ2 3.75Å; E22-W40 HydrophobicContact CG-CZ3 3.8Å; E22-W40 WeakPolarHBondContact OE1-CZ2 3.21Å; E22-K172 HydrophobicContact CB-CB 4.37Å; E22-K172 VanDerWaalsContact CB-O 3.29Å; E22-K172 WeakPolarHBondContact CB-O 3.21Å; E22-K172 PolarHBondContact N-O 3.32Å; E22-K174 IonicContact OE1-NZ 2.82Å; E22-K174 PolarHBondContact OE1-NZ 3.05Å; E22-K174 WeakPolarHBondContact OE2-CE 3.3Å; E22-K174 IonicContact OE2-NZ 3.5Å; E22-K174 PolarHBondContact OE2-NZ 3.38Å
23D54.7Low47.9Very low13 Ų1372.7 Ų72.77%0.0738%0.375CS..EExtended strand (participates in β ladder)trans-101.8102.1166.8167.920.4000109.5T25 K39 H169D23-T25 VanDerWaalsContact OD1-CB 3.24Å; D23-T25 WeakPolarHBondContact OD1-CB 3.42Å; D23-T25 WeakPolarHBondContact OD1-CG2 3.36Å; D23-T25 PolarHBondContact OD1-N 3.01Å; D23-T25 PolarHBondContact OD1-OG1 3.28Å; D23-T25 PolarHBondContact OD2-OG1 2.91Å; D23-K39 HydrophobicContact CB-CB 3.97Å; D23-K39 PolarHBondContact N-O 2.82Å; D23-K39 PolarHBondContact O-N 2.91Å; D23-K39 VanDerWaalsContact O-N 3.14Å; D23-H169 IonicContact OD1-CE1 2.69Å; D23-H169 PolarHBondContact OD1-CE1 3.24Å; D23-H169 IonicContact OD1-NE2 2.69Å
24N54Low47.9Very low50 Ų5072.4 Ų72.427%0.26738%0.384SS..  trans-91.314.9178.3-75.9-20.5000113.8E22 N26 T27 S38E22-N24 WeakPolarHBondContact CG-OD1 3.4Å; E22-N24 PolarHBondContact OE1-OD1 2.95Å; N24-N26 PolarHBondContact O-N 2.63Å; N24-T27 PolarHBondContact O-N 3.13Å; N24-T27 PolarHBondContact O-OG1 3.42Å; N24-S38 PolarHBondContact OD1-OG 3.44Å
25T52Low47.8Very low57 Ų5777 Ų7735%0.3541%0.409SS..G310 helixtrans-63.3-10.5-17049.50000116.6D23 T27 H169D23-T25 VanDerWaalsContact OD1-CB 3.24Å; D23-T25 WeakPolarHBondContact OD1-CB 3.42Å; D23-T25 WeakPolarHBondContact OD1-CG2 3.36Å; D23-T25 PolarHBondContact OD1-N 3.01Å; D23-T25 PolarHBondContact OD1-OG1 3.28Å; D23-T25 PolarHBondContact OD2-OG1 2.91Å; T25-T27 VanDerWaalsContact C-N 3.31Å; T25-T27 PolarHBondContact O-N 3.29Å; T25-H169 WeakPolarHBondContact CG2-CE1 3.44Å
26N46.7Very low47.5Very low55 Ų5576.9 Ų76.929%0.29442%0.415SS..G310 helixtrans-78.1-6.9178.1-79.42.8000114N24 N28 K39N24-N26 PolarHBondContact O-N 2.63Å; N26-N28 VanDerWaalsContact C-N 3.28Å; N26-N28 PolarHBondContact O-N 3.24Å; N26-K39 PolarHBondContact OD1-NZ 3.23Å
27T40.8Very low47.5Very low93 Ų9377 Ų7757%0.57142%0.418SS*.G310 helixtrans-68.9-17.7-174.85.10000115.3N24 T25N24-T27 PolarHBondContact O-N 3.13Å; N24-T27 PolarHBondContact O-OG1 3.42Å; T25-T27 VanDerWaalsContact C-N 3.31Å; T25-T27 PolarHBondContact O-N 3.29Å
28N41.1Very low47.3Very low151 Ų15177.7 Ų77.781%0.80742%0.423SS*.G310 helixtrans-960.7-173.7-80.3-4.4000115.6N26 N30N26-N28 VanDerWaalsContact C-N 3.28Å; N26-N28 PolarHBondContact O-N 3.24Å; N28-N30 PolarHBondContact O-N 3.21Å
29N40.7Very low47Very low142 Ų14278.6 Ų78.676%0.75943%0.427SS*.SBendtrans-93.399.3173.7-91-7.8000110.3
30N37.5Very low46.9Very low139 Ų13979.7 Ų79.774%0.74343%0.431SS*.  trans46.9103.7153-67-15.8000116.7N28 N32N28-N30 PolarHBondContact O-N 3.21Å; N30-N32 PolarHBondContact O-N 3.43Å
31N38.1Very low46.8Very low171 Ų17179.1 Ų79.191%0.91443%0.429SS*.SBendtrans27.97.3139.3-73.3-5.5000122.3H33N31-H33 PolarHBondContact O-N 3.01Å
32N35.9Very low46.9Very low154 Ų15479.7 Ų79.782%0.82443%0.432SS*.  trans-89.5102.5169.2-90.1-5.6000105.6N30 N34N30-N32 PolarHBondContact O-N 3.43Å; N32-N34 PolarHBondContact O-N 3.29Å
33H39.5Very low47.3Very low171 Ų17179.3 Ų79.379%0.79243%0.43SS*.  trans-34.9139.3148.7-80.9-71.4000110.4N31N31-H33 PolarHBondContact O-N 3.01Å
34N39Very low47.9Very low143 Ų14378.7 Ų78.777%0.76543%0.427SS*.SBendtrans107.695.6165.6-50.5-23.6000113.5N32N32-N34 PolarHBondContact O-N 3.29Å
35N42.6Very low48.7Very low109 Ų10977.3 Ų77.358%0.58342%0.42SS*.  trans81.966.8158.2-49.8-12.3000115.1T37N35-T37 HydrophobicContact CB-CG2 4.08Å; N35-T37 PolarHBondContact O-N 3.4Å
36S42.3Very low49.4Very low62 Ų6274.7 Ų74.743%0.43441%0.405SS..  trans-61.187.1145.7173.60000107.3S38S36-S38 PolarHBondContact O-N 3.16Å
37T48.7Very low50.5Low63 Ų6377.4 Ų77.439%0.38741%0.414SS..  trans-69.3101.3172.856.40000106.7N35 K39N35-T37 HydrophobicContact CB-CG2 4.08Å; N35-T37 PolarHBondContact O-N 3.4Å; T37-K39 PolarHBondContact O-N 2.82Å
38S50.3Low52.1Low27 Ų2775 Ų7519%0.18940%0.396CS..  trans-51.9128165.3-69.10000108.1E22 N24 S36E22-S38 WeakPolarHBondContact OE1-CB 3.37Å; E22-S38 PolarHBondContact OE1-OG 2.77Å; N24-S38 PolarHBondContact OD1-OG 3.44Å; S36-S38 PolarHBondContact O-N 3.16Å
39K51.7Low53.7Low27 Ų2768.2 Ų68.212%0.11736%0.359CS..EExtended strand (participates in β ladder)trans-98.4141.4178.2-65.7166.5-168.3161.70108.7E22 D23 N26 T37E22-K39 CarbonylContact C-O 3.49Å; E22-K39 VanDerWaalsContact CA-O 3.29Å; E22-K39 WeakPolarHBondContact CA-O 3.4Å; D23-K39 HydrophobicContact CB-CB 3.97Å; D23-K39 PolarHBondContact N-O 2.82Å; D23-K39 PolarHBondContact O-N 2.91Å; D23-K39 VanDerWaalsContact O-N 3.14Å; N26-K39 PolarHBondContact OD1-NZ 3.23Å; T37-K39 PolarHBondContact O-N 2.82Å
40W56.3Low55.3Low24 Ų2462.1 Ų62.19%0.09133%0.327CS..EExtended strand (participates in β ladder)trans-113.5129.5177.7-60.2100.7000109.7F20 L21 E22 K174 F176F20-W40 HydrophobicContact CB-CB 4.38Å; F20-W40 HydrophobicContact CB-CE3 3.85Å; F20-W40 HydrophobicContact CD1-CB 4.11Å; L21-W40 CarbonylContact O-C 3.59Å; L21-W40 WeakPolarHBondContact O-CA 3.44Å; E22-W40 HydrophobicContact CB-CE3 4.07Å; E22-W40 HydrophobicContact CB-CH2 3.41Å; E22-W40 VanDerWaalsContact CB-CH2 3.41Å; E22-W40 HydrophobicContact CB-CZ2 4.28Å; E22-W40 HydrophobicContact CB-CZ3 3.35Å; E22-W40 HydrophobicContact CG-CE3 4.42Å; E22-W40 HydrophobicContact CG-CH2 3.34Å; E22-W40 HydrophobicContact CG-CZ2 3.75Å; E22-W40 HydrophobicContact CG-CZ3 3.8Å; E22-W40 WeakPolarHBondContact OE1-CZ2 3.21Å; W40-K174 HydrophobicContact CH2-CB 3.9Å; W40-K174 HydrophobicContact CH2-CD 3.22Å; W40-K174 VanDerWaalsContact CH2-CE 3.46Å; W40-K174 HydrophobicContact CH2-CG 3.54Å; W40-K174 VanDerWaalsContact CH2-NZ 3.27Å; W40-K174 HydrophobicContact CZ2-CD 4.09Å; W40-K174 HydrophobicContact CZ3-CB 3.57Å; W40-K174 HydrophobicContact CZ3-CD 3.86Å; W40-K174 HydrophobicContact CZ3-CG 3.63Å; W40-F176 AromaticContact CD2-CE2 3.88Å; W40-F176 HydrophobicContact CD2-CE2 3.88Å; W40-F176 HydrophobicContact CD2-CZ 4.18Å; W40-F176 AromaticContact CE3-CE2 3.57Å; W40-F176 HydrophobicContact CE3-CE2 3.57Å; W40-F176 AromaticContact CE3-CZ 3.99Å; W40-F176 HydrophobicContact CE3-CZ 3.99Å; W40-F176 HydrophobicContact CH2-CE2 4.27Å; W40-F176 AromaticContact CH2-CZ 3.85Å; W40-F176 HydrophobicContact CH2-CZ 3.85Å; W40-F176 HydrophobicContact CZ2-CE2 4.48Å; W40-F176 AromaticContact CZ2-CZ 3.97Å; W40-F176 HydrophobicContact CZ2-CZ 3.97Å; W40-F176 AromaticContact CZ3-CE2 3.76Å; W40-F176 HydrophobicContact CZ3-CE2 3.76Å; W40-F176 AromaticContact CZ3-CZ 3.8Å; W40-F176 HydrophobicContact CZ3-CZ 3.8Å
41L58.3Low57.4Low2 Ų260.6 Ų60.61%0.0132%0.315CS..EExtended strand (participates in β ladder)trans-109.5114.7170.5-59.1173000107.8F20 L21 L43 L63 F65 V236F20-L41 CarbonylContact C-O 3.6Å; F20-L41 VanDerWaalsContact CA-O 3.23Å; F20-L41 WeakPolarHBondContact CA-O 3.32Å; L21-L41 HydrophobicContact CB-CB 4.29Å; L21-L41 HydrophobicContact CD2-CD1 4.32Å; L21-L41 PolarHBondContact N-O 2.69Å; L21-L41 PolarHBondContact O-N 2.88Å; L41-L43 PolarHBondContact O-N 3.06Å; L41-L63 HydrophobicContact CD1-CD1 3.84Å; L41-F65 HydrophobicContact CD1-CZ 3.91Å; L41-V236 HydrophobicContact CD2-CG1 3.49Å; L41-V236 VanDerWaalsContact CD2-CG1 3.49Å
42H58.6Low59.5Low13 Ų1352.9 Ų52.96%0.0627%0.274CS..EExtended strand (participates in β ladder)trans-61130.1170.7179.7-115.9000109.8E18 F20 A237E18-H42 IonicContact OE2-CD2 3.58Å; E18-H42 IonicContact OE2-CE1 3.44Å; E18-H42 IonicContact OE2-NE2 3.61Å; E18-H42 PolarHBondContact OE2-NE2 2.94Å; F20-H42 VanDerWaalsContact CD1-CA 3.5Å; F20-H42 HydrophobicContact CD1-CB 3.89Å; F20-H42 HydrophobicContact CE1-CB 3.71Å; F20-H42 AromaticContact CE1-CD2 3.95Å; F20-H42 AromaticContact CZ-CD2 3.97Å; H42-A237 HydrophobicContact CB-CB 4.47Å
43L64.3Low61.7Low0 Ų049.4 Ų49.40%025%0.251CS..EExtended strand (participates in β ladder)trans-106.2-58.3179.9-57.7-174.4000110.9I19 L21 L41 V61 L63 F76 I136 F138 L173I19-L43 HydrophobicContact CG2-CD1 4.25Å; I19-L43 WeakPolarHBondContact O-CB 3.38Å; I19-L43 PolarHBondContact O-N 2.72Å; L21-L43 HydrophobicContact CB-CD1 4.14Å; L21-L43 HydrophobicContact CB-CD2 4.22Å; L21-L43 HydrophobicContact CB-CG 4.31Å; L41-L43 PolarHBondContact O-N 3.06Å; L43-V61 HydrophobicContact CD2-CG1 4.22Å; L43-L63 HydrophobicContact CD2-CD1 3.63Å; L43-L63 HydrophobicContact CD2-CG 4.36Å; L43-F76 HydrophobicContact CD2-CE2 4.22Å; L43-F76 WeakPolarHBondContact O-CZ 3.35Å; L43-I136 HydrophobicContact CD1-CD1 3.51Å; L43-F138 HydrophobicContact CB-CZ 4.4Å; L43-F138 HydrophobicContact CD1-CZ 3.99Å; L43-L173 HydrophobicContact CD1-CD2 3.55Å
44I68.7Low63.9Low0 Ų046.2 Ų46.20%023%0.233CC..EExtended strand (participates in β ladder)trans-164.4150.4-170.3174.4153.8000111.2I19 Q48 I49 E59 F138I19-I44 HydrophobicContact CB-CG2 4.01Å; I19-I44 WeakPolarHBondContact CB-O 3.21Å; I19-I44 HydrophobicContact CD1-CG2 3.92Å; I19-I44 HydrophobicContact CG1-CG2 4.19Å; I19-I44 PolarHBondContact N-O 2.68Å; I44-Q48 HydrophobicContact CD1-CB 3.93Å; I44-Q48 HydrophobicContact CD1-CG 3.74Å; I44-Q48 HydrophobicContact CG1-CB 4.05Å; I44-Q48 HydrophobicContact CG1-CG 4.3Å; I44-I49 HydrophobicContact CD1-CD1 4.27Å; I44-I49 HydrophobicContact CD1-CG1 3.45Å; I44-I49 VanDerWaalsContact CD1-CG1 3.45Å; I44-I49 HydrophobicContact CG1-CD1 4.27Å; I44-I49 HydrophobicContact CG1-CG1 3.78Å; I44-I49 HydrophobicContact CG2-CD1 3.95Å; I44-I49 HydrophobicContact CG2-CG1 4.34Å; I44-E59 HydrophobicContact CD1-CG 4.33Å; I44-E59 WeakPolarHBondContact CD1-OE1 3.29Å; I44-E59 WeakPolarHBondContact CD1-OE2 3.46Å; I44-F138 HydrophobicContact CG2-CD2 4.21Å; I44-F138 HydrophobicContact CG2-CE1 4.25Å; I44-F138 HydrophobicContact CG2-CE2 3.82Å; I44-F138 HydrophobicContact CG2-CZ 3.83Å
45S69.1Low66Low20 Ų2043.4 Ų43.414%0.1422%0.217CC..EExtended strand (participates in β ladder)trans-81.5141.6166.671.60000112.9E18 K47 Q48 I49E18-S45 VanDerWaalsContact CD-CB 3.47Å; E18-S45 VanDerWaalsContact OE1-CB 3.24Å; E18-S45 WeakPolarHBondContact OE1-CB 3.25Å; E18-S45 WeakPolarHBondContact OE2-CA 3.2Å; E18-S45 WeakPolarHBondContact OE2-CB 3.49Å; E18-S45 PolarHBondContact OE2-N 3.29Å; E18-S45 VanDerWaalsContact OE2-N 3.16Å; S45-K47 PolarHBondContact O-N 3.27Å; S45-Q48 WeakPolarHBondContact O-CB 3.38Å; S45-Q48 PolarHBondContact O-N 3.31Å; S45-Q48 WeakPolarHBondContact OG-CB 3.33Å; S45-Q48 PolarHBondContact OG-N 2.79Å; S45-I49 PolarHBondContact O-N 3.41Å
46L67Low68.1Low3 Ų342.5 Ų42.52%0.01621%0.213CC..Hα-helixtrans-58.5-36.3172.4179.960.7000111.6I14 V17 Q48 I49 I50 V152 F205I14-L46 HydrophobicContact CG2-CD2 3.89Å; I14-L46 HydrophobicContact CG2-CG 4.23Å; V17-L46 HydrophobicContact CB-CB 3.71Å; V17-L46 HydrophobicContact CB-CD2 3.68Å; V17-L46 HydrophobicContact CB-CG 4.36Å; V17-L46 HydrophobicContact CG1-CB 4.11Å; V17-L46 HydrophobicContact CG1-CD2 4.05Å; V17-L46 HydrophobicContact CG2-CD2 4.02Å; V17-L46 VanDerWaalsContact O-CB 3.29Å; V17-L46 WeakPolarHBondContact O-CB 3.29Å; V17-L46 PolarHBondContact O-N 3.12Å; L46-Q48 PolarHBondContact O-N 3.45Å; L46-I49 PolarHBondContact O-N 3.2Å; L46-I49 VanDerWaalsContact O-N 3.15Å; L46-I50 HydrophobicContact CD1-CD1 4Å; L46-I50 HydrophobicContact CD1-CG1 4.05Å; L46-I50 HydrophobicContact CD2-CD1 4.23Å; L46-I50 HydrophobicContact CG-CD1 3.73Å; L46-I50 HydrophobicContact CG-CG1 4.21Å; L46-I50 WeakPolarHBondContact O-CG1 3.11Å; L46-I50 PolarHBondContact O-N 3.31Å; L46-V152 HydrophobicContact CD1-CG2 3.41Å; L46-V152 VanDerWaalsContact CD1-CG2 3.41Å; L46-F205 HydrophobicContact CD2-CD2 3.35Å; L46-F205 HydrophobicContact CD2-CE2 3.26Å; L46-F205 HydrophobicContact CD2-CG 4.01Å; L46-F205 HydrophobicContact CD2-CZ 3.92Å
47K69.3Low70.2Confident111 Ų11139.8 Ų39.848%0.48319%0.194SC..Hα-helixtrans-50.3-45.9173-177.1174.5-176.2176.70111.4H15 S45 H51H15-K47 HydrophobicContact CB-CD 4.07Å; H15-K47 WeakPolarHBondContact ND1-CG 3.48Å; S45-K47 PolarHBondContact O-N 3.27Å; K47-H51 VanDerWaalsContact O-CB 3.29Å; K47-H51 WeakPolarHBondContact O-CB 3.29Å; K47-H51 PolarHBondContact O-N 3.24Å
48Q75.2Confident71.8Confident43 Ų4341.2 Ų41.220%0.20120%0.199CC..Hα-helixtrans-67.8-44.7179.8-179167-6.400111.9I44 S45 L46 I50 H51 L52 E59I44-Q48 HydrophobicContact CD1-CB 3.93Å; I44-Q48 HydrophobicContact CD1-CG 3.74Å; I44-Q48 HydrophobicContact CG1-CB 4.05Å; I44-Q48 HydrophobicContact CG1-CG 4.3Å; S45-Q48 WeakPolarHBondContact O-CB 3.38Å; S45-Q48 PolarHBondContact O-N 3.31Å; S45-Q48 WeakPolarHBondContact OG-CB 3.33Å; S45-Q48 PolarHBondContact OG-N 2.79Å; L46-Q48 PolarHBondContact O-N 3.45Å; Q48-I50 VanDerWaalsContact C-N 3.34Å; Q48-I50 PolarHBondContact O-N 3.1Å; Q48-H51 PolarHBondContact O-N 2.97Å; Q48-L52 HydrophobicContact CG-CD1 4.11Å; Q48-L52 HydrophobicContact CG-CG 4.42Å; Q48-L52 WeakPolarHBondContact O-CB 3.42Å; Q48-L52 VanDerWaalsContact O-CG 3.29Å; Q48-L52 WeakPolarHBondContact O-CG 3.48Å; Q48-L52 PolarHBondContact O-N 2.84Å; Q48-E59 PolarHBondContact NE2-OE2 3.19Å
49I75.2Confident73.4Confident8 Ų840.2 Ų40.24%0.04119%0.192CC..Hα-helixtrans-60.7-44.9178.6-54.8177.3000110.9I19 I44 S45 L46 L52 K53 F138 V152I19-I49 HydrophobicContact CD1-CD1 3.42Å; I19-I49 VanDerWaalsContact CD1-CD1 3.42Å; I44-I49 HydrophobicContact CD1-CD1 4.27Å; I44-I49 HydrophobicContact CD1-CG1 3.45Å; I44-I49 VanDerWaalsContact CD1-CG1 3.45Å; I44-I49 HydrophobicContact CG1-CD1 4.27Å; I44-I49 HydrophobicContact CG1-CG1 3.78Å; I44-I49 HydrophobicContact CG2-CD1 3.95Å; I44-I49 HydrophobicContact CG2-CG1 4.34Å; S45-I49 PolarHBondContact O-N 3.41Å; L46-I49 PolarHBondContact O-N 3.2Å; L46-I49 VanDerWaalsContact O-N 3.15Å; I49-L52 PolarHBondContact O-N 3.15Å; I49-K53 PolarHBondContact O-N 3.03Å; I49-F138 HydrophobicContact CD1-CB 4.24Å; I49-F138 HydrophobicContact CD1-CD1 4.16Å; I49-F138 HydrophobicContact CD1-CG 4.25Å; I49-V152 HydrophobicContact CD1-CG1 4.01Å; I49-V152 HydrophobicContact CD1-CG2 4.48Å
50I73.9Confident74.9Confident14 Ų1439.6 Ų39.67%0.07219%0.19CC..Hα-helixtrans-63.8-45.4177.9-67.7174.3000110.4I14 L46 Q48 L52 K53 Y54 Y140 F205I14-I50 HydrophobicContact CG2-CD1 3.27Å; L46-I50 HydrophobicContact CD1-CD1 4Å; L46-I50 HydrophobicContact CD1-CG1 4.05Å; L46-I50 HydrophobicContact CD2-CD1 4.23Å; L46-I50 HydrophobicContact CG-CD1 3.73Å; L46-I50 HydrophobicContact CG-CG1 4.21Å; L46-I50 WeakPolarHBondContact O-CG1 3.11Å; L46-I50 PolarHBondContact O-N 3.31Å; Q48-I50 VanDerWaalsContact C-N 3.34Å; Q48-I50 PolarHBondContact O-N 3.1Å; I50-L52 VanDerWaalsContact C-N 3.34Å; I50-L52 PolarHBondContact O-N 2.96Å; I50-K53 WeakPolarHBondContact O-CB 3.24Å; I50-K53 PolarHBondContact O-N 3.21Å; I50-Y54 HydrophobicContact CG2-CD2 4.08Å; I50-Y54 HydrophobicContact CG2-CE2 3.6Å; I50-Y54 WeakPolarHBondContact O-CD2 3.34Å; I50-Y54 PolarHBondContact O-N 3.02Å; I50-Y140 HydrophobicContact CB-CE1 4.48Å; I50-Y140 HydrophobicContact CD1-CE1 4.46Å; I50-Y140 HydrophobicContact CD1-CE2 4.29Å; I50-Y140 HydrophobicContact CG1-CD1 3.99Å; I50-Y140 HydrophobicContact CG1-CD2 4.2Å; I50-Y140 HydrophobicContact CG1-CE1 3.79Å; I50-Y140 HydrophobicContact CG1-CE2 3.99Å; I50-Y140 HydrophobicContact CG1-CG 4.2Å; I50-Y140 HydrophobicContact CG2-CE1 4.37Å; I50-F205 HydrophobicContact CD1-CZ 4.14Å
51H81Confident76Confident108 Ų10838.4 Ų38.450%0.519%0.186SC..Hα-helixtrans-59.3-44.7177.4-178.959.1000112.2K47 Q48 K53 Y54 L55K47-H51 VanDerWaalsContact O-CB 3.29Å; K47-H51 WeakPolarHBondContact O-CB 3.29Å; K47-H51 PolarHBondContact O-N 3.24Å; Q48-H51 PolarHBondContact O-N 2.97Å; H51-K53 VanDerWaalsContact C-N 3.3Å; H51-K53 PolarHBondContact O-N 3.41Å; H51-Y54 WeakPolarHBondContact O-CB 2.86Å; H51-Y54 PolarHBondContact O-N 2.93Å; H51-L55 PolarHBondContact O-N 3.28Å
52L82.8Confident76.9Confident8 Ų839 Ų394%0.04219%0.19CC..Hα-helixtrans-65.1-34178-69178.3000112.4Q48 I49 I50 Y54 L55 N56 A57 E59 I80Q48-L52 HydrophobicContact CG-CD1 4.11Å; Q48-L52 HydrophobicContact CG-CG 4.42Å; Q48-L52 WeakPolarHBondContact O-CB 3.42Å; Q48-L52 VanDerWaalsContact O-CG 3.29Å; Q48-L52 WeakPolarHBondContact O-CG 3.48Å; Q48-L52 PolarHBondContact O-N 2.84Å; I49-L52 PolarHBondContact O-N 3.15Å; I50-L52 VanDerWaalsContact C-N 3.34Å; I50-L52 PolarHBondContact O-N 2.96Å; L52-Y54 VanDerWaalsContact C-N 3.34Å; L52-Y54 PolarHBondContact O-N 3.24Å; L52-L55 CarbonylContact O-C 3.54Å; L52-L55 PolarHBondContact O-N 2.76Å; L52-L55 VanDerWaalsContact O-N 3.12Å; L52-N56 PolarHBondContact O-N 2.89Å; L52-A57 CarbonylContact C-O 3.52Å; L52-A57 HydrophobicContact CB-CB 4.19Å; L52-A57 HydrophobicContact CD2-CB 3.99Å; L52-A57 PolarHBondContact O-N 3.27Å; L52-E59 HydrophobicContact CD1-CB 3.76Å; L52-E59 HydrophobicContact CD1-CG 4.4Å; L52-E59 WeakPolarHBondContact CD1-OE2 3.23Å; L52-I80 HydrophobicContact CD1-CD1 4.2Å; L52-I80 HydrophobicContact CD1-CG1 4.1Å; L52-I80 HydrophobicContact CD1-CG2 4.29Å; L52-I80 HydrophobicContact CD2-CD1 4.17Å; L52-I80 HydrophobicContact CD2-CG2 3.78Å
53K82.3Confident77.7Confident81 Ų8138.4 Ų38.435%0.35219%0.187SC..Hα-helixtrans-58.8-44.8172.7179.460174.8172.10111.8I49 I50 H51 L55 N56 Y140I49-K53 PolarHBondContact O-N 3.03Å; I50-K53 WeakPolarHBondContact O-CB 3.24Å; I50-K53 PolarHBondContact O-N 3.21Å; H51-K53 VanDerWaalsContact C-N 3.3Å; H51-K53 PolarHBondContact O-N 3.41Å; K53-L55 PolarHBondContact O-N 2.8Å; K53-N56 WeakPolarHBondContact O-CA 3.33Å; K53-N56 PolarHBondContact O-N 3.35Å; K53-Y140 HydrophobicContact CB-CD1 4.05Å; K53-Y140 WeakPolarHBondContact CE-O 3.48Å; K53-Y140 HydrophobicContact CG-CD1 4Å
54Y84.3Confident78.3Confident104 Ų10440.5 Ų40.541%0.40820%0.196SC..Hα-helixtrans-61.4-31.8175.8-75.8-65.2000113.2I9 I50 H51 L52 N56I9-Y54 WeakPolarHBondContact CD1-OH 3.48Å; I50-Y54 HydrophobicContact CG2-CD2 4.08Å; I50-Y54 HydrophobicContact CG2-CE2 3.6Å; I50-Y54 WeakPolarHBondContact O-CD2 3.34Å; I50-Y54 PolarHBondContact O-N 3.02Å; H51-Y54 WeakPolarHBondContact O-CB 2.86Å; H51-Y54 PolarHBondContact O-N 2.93Å; L52-Y54 VanDerWaalsContact C-N 3.34Å; L52-Y54 PolarHBondContact O-N 3.24Å; Y54-N56 PolarHBondContact O-N 3.4Å
55L84.3Confident78.7Confident84 Ų8441.5 Ų41.544%0.4420%0.201SC..THydrogen-bonded Turntrans-82.32.2175.5-60.8180000113.3H51 L52 K53 A57 Y82H51-L55 PolarHBondContact O-N 3.28Å; L52-L55 CarbonylContact O-C 3.54Å; L52-L55 PolarHBondContact O-N 2.76Å; L52-L55 VanDerWaalsContact O-N 3.12Å; K53-L55 PolarHBondContact O-N 2.8Å; L55-A57 HydrophobicContact CB-CB 4.33Å; L55-A57 PolarHBondContact O-N 2.84Å; L55-Y82 HydrophobicContact CD1-CE1 4.45Å
56N86.2Confident79.2Confident91 Ų9142.5 Ų42.549%0.48720%0.202SC..THydrogen-bonded Turntrans47.345.4-167.4-62-60.6000112.3L52 K53 Y54 N83L52-N56 PolarHBondContact O-N 2.89Å; K53-N56 WeakPolarHBondContact O-CA 3.33Å; K53-N56 PolarHBondContact O-N 3.35Å; Y54-N56 PolarHBondContact O-N 3.4Å; N56-N83 WeakPolarHBondContact CB-ND2 3.46Å; N56-N83 VanDerWaalsContact O-CG 3.24Å; N56-N83 PolarHBondContact O-OD1 2.69Å; N56-N83 VanDerWaalsContact O-OD1 3.1Å
57A85.8Confident79.9Confident5 Ų547.3 Ų47.34%0.04122%0.223CC..EExtended strand (participates in β ladder)trans-110.6147.7175.900000109.9L52 L55 I80 K81 Y82L52-A57 CarbonylContact C-O 3.52Å; L52-A57 HydrophobicContact CB-CB 4.19Å; L52-A57 HydrophobicContact CD2-CB 3.99Å; L52-A57 PolarHBondContact O-N 3.27Å; L55-A57 HydrophobicContact CB-CB 4.33Å; L55-A57 PolarHBondContact O-N 2.84Å; A57-I80 HydrophobicContact CB-CG2 3.95Å; A57-K81 CarbonylContact C-O 3.47Å; A57-K81 WeakPolarHBondContact CA-O 2.88Å; A57-Y82 HydrophobicContact CB-CD1 3.64Å; A57-Y82 HydrophobicContact CB-CE1 3.86Å; A57-Y82 HydrophobicContact CB-CG 4.32Å
58N83.3Confident80.3Confident93 Ų9345 Ų4550%0.49721%0.212SC..EExtended strand (participates in β ladder)trans-114.2139.2176.5-68.3-40.1000109.8I80 K81N58-I80 CarbonylContact O-C 3.46Å; N58-I80 WeakPolarHBondContact O-CA 2.91Å; N58-K81 PolarHBondContact N-O 3.44Å; N58-K81 PolarHBondContact O-N 3.02Å
59E83.6Confident80.5Confident6 Ų646 Ų463%0.02823%0.233CC..EExtended strand (participates in β ladder)trans-109139.8178.3-173.6169.3152.200111.8I44 Q48 L52 Q78 I80 F138I44-E59 HydrophobicContact CD1-CG 4.33Å; I44-E59 WeakPolarHBondContact CD1-OE1 3.29Å; I44-E59 WeakPolarHBondContact CD1-OE2 3.46Å; Q48-E59 PolarHBondContact NE2-OE2 3.19Å; L52-E59 HydrophobicContact CD1-CB 3.76Å; L52-E59 HydrophobicContact CD1-CG 4.4Å; L52-E59 WeakPolarHBondContact CD1-OE2 3.23Å; E59-Q78 HydrophobicContact CG-CG 3.91Å; E59-Q78 WeakPolarHBondContact OE1-CG 3.49Å; E59-Q78 PolarHBondContact OE1-NE2 3.16Å; E59-Q78 PolarHBondContact OE1-OE1 2.66Å; E59-Q78 PolarHBondContact OE2-NE2 2.8Å; E59-I80 HydrophobicContact CG-CG1 4.43Å; E59-F138 PolarHBondContact O-N 3.3Å
60S83.4Confident80.8Confident13 Ų1350.4 Ų50.49%0.09127%0.271CS..EExtended strand (participates in β ladder)trans-129136.3165.866.10000111Q78 V79 I136 D137S60-Q78 CarbonylContact O-C 3.56Å; S60-Q78 WeakPolarHBondContact O-CA 3.44Å; S60-V79 PolarHBondContact N-O 2.8Å; S60-V79 PolarHBondContact O-N 2.82Å; S60-V79 PolarHBondContact OG-O 3.14Å; S60-I136 CarbonylContact C-O 3.57Å; S60-I136 WeakPolarHBondContact CA-O 3.34Å; S60-D137 WeakPolarHBondContact CB-OD1 3.05Å
61V79.6Confident81.1Confident0 Ų054.6 Ų54.60%029%0.289CS..EExtended strand (participates in β ladder)trans-109.9131.5172.6170.70000108.4L43 F76 K77 Q78 K135 I136 F138L43-V61 HydrophobicContact CD2-CG1 4.22Å; V61-F76 HydrophobicContact CB-CZ 4.16Å; V61-F76 HydrophobicContact CG1-CD2 4.26Å; V61-F76 HydrophobicContact CG1-CE1 3.87Å; V61-F76 HydrophobicContact CG1-CE2 3.5Å; V61-F76 HydrophobicContact CG1-CZ 3.28Å; V61-F76 HydrophobicContact CG2-CE1 4.3Å; V61-F76 HydrophobicContact CG2-CZ 3.77Å; V61-K77 CarbonylContact C-O 3.58Å; V61-Q78 HydrophobicContact CG2-CB 4.46Å; V61-K135 CarbonylContact O-C 3.55Å; V61-K135 WeakPolarHBondContact O-CA 2.92Å; V61-I136 PolarHBondContact N-O 2.75Å; V61-I136 PolarHBondContact O-N 2.78Å; V61-F138 HydrophobicContact CB-CE2 4.06Å; V61-F138 HydrophobicContact CG2-CD2 4.5Å; V61-F138 HydrophobicContact CG2-CE2 3.9Å
62T77.7Confident81Confident14 Ų1452.5 Ų52.59%0.08628%0.282CS..EExtended strand (participates in β ladder)trans-118.3124175.4-550000108.9K64 K77 I134 K135 V159T62-K64 HydrophobicContact CG2-CG 4Å; T62-K77 PolarHBondContact N-O 3.27Å; T62-K77 PolarHBondContact O-N 2.92Å; T62-I134 CarbonylContact C-O 3.5Å; T62-I134 VanDerWaalsContact CA-O 3.29Å; T62-I134 WeakPolarHBondContact CA-O 3.02Å; T62-I134 WeakPolarHBondContact CG2-O 2.97Å; T62-K135 HydrophobicContact CG2-CB 4.44Å; T62-V159 HydrophobicContact CG2-CG2 3.86Å
63L75.2Confident80.8Confident0 Ų053.1 Ų53.10%028%0.284CS..EExtended strand (participates in β ladder)trans-109126171.6-72.8173.2000108.7L21 L41 L43 F65 I74 E75 F76 G133 I134L21-L63 HydrophobicContact CD2-CD1 3.71Å; L41-L63 HydrophobicContact CD1-CD1 3.84Å; L43-L63 HydrophobicContact CD2-CD1 3.63Å; L43-L63 HydrophobicContact CD2-CG 4.36Å; L63-F65 HydrophobicContact CB-CE2 4.23Å; L63-I74 HydrophobicContact CD2-CG2 4.26Å; L63-E75 CarbonylContact C-O 3.54Å; L63-E75 WeakPolarHBondContact CA-O 3.37Å; L63-F76 HydrophobicContact CD2-CB 3.98Å; L63-F76 HydrophobicContact CD2-CD2 3.47Å; L63-F76 VanDerWaalsContact CD2-CD2 3.47Å; L63-F76 HydrophobicContact CD2-CE2 4.26Å; L63-F76 HydrophobicContact CD2-CG 4.04Å; L63-F76 HydrophobicContact CG-CD2 4.43Å; L63-G133 CarbonylContact O-C 3.59Å; L63-G133 WeakPolarHBondContact O-CA 3.49Å; L63-I134 HydrophobicContact CB-CD1 4.42Å; L63-I134 HydrophobicContact CB-CG1 3.87Å; L63-I134 HydrophobicContact CD1-CD1 4.19Å; L63-I134 PolarHBondContact N-O 2.74Å; L63-I134 PolarHBondContact O-N 2.89Å
64K76.7Confident80.4Confident45 Ų4549.4 Ų49.420%0.19627%0.268CS..EExtended strand (participates in β ladder)trans-125.9135.8174.7-60.6-171.1-144.7127.30110.4T62 F66 I74 E75 L130 K132 V159T62-K64 HydrophobicContact CG2-CG 4Å; K64-F66 HydrophobicContact CB-CD2 4.29Å; K64-F66 HydrophobicContact CB-CE2 3.49Å; K64-F66 VanDerWaalsContact CB-CE2 3.49Å; K64-F66 HydrophobicContact CB-CZ 3.79Å; K64-F66 HydrophobicContact CD-CE2 4.35Å; K64-F66 HydrophobicContact CD-CZ 3.88Å; K64-I74 CarbonylContact O-C 3.55Å; K64-I74 VanDerWaalsContact O-CA 3.3Å; K64-I74 WeakPolarHBondContact O-CA 3.2Å; K64-E75 HydrophobicContact CB-CB 4.29Å; K64-E75 WeakPolarHBondContact CD-OE2 3.25Å; K64-E75 PolarHBondContact N-O 2.85Å; K64-E75 IonicContact NZ-OE1 3.4Å; K64-E75 PolarHBondContact NZ-OE1 2.88Å; K64-E75 IonicContact NZ-OE2 2.9Å; K64-E75 PolarHBondContact NZ-OE2 3.38Å; K64-E75 PolarHBondContact O-N 2.83Å; K64-L130 HydrophobicContact CB-CD1 3.69Å; K64-L130 HydrophobicContact CD-CD1 4.11Å; K64-L130 HydrophobicContact CG-CD1 4.14Å; K64-K132 CarbonylContact C-O 3.6Å; K64-V159 HydrophobicContact CD-CG1 4.25Å
65F77.3Confident80Confident21 Ų2145.8 Ų45.89%0.09226%0.255CS..EExtended strand (participates in β ladder)trans-112124.3179.8-60.4-101.8000109L41 L63 F73 I74 I131 K132L41-F65 HydrophobicContact CD1-CZ 3.91Å; L63-F65 HydrophobicContact CB-CE2 4.23Å; F65-F73 CarbonylContact C-O 3.52Å; F65-F73 WeakPolarHBondContact CA-O 2.95Å; F65-I74 HydrophobicContact CD1-CD1 3.95Å; F65-I74 HydrophobicContact CD1-CG1 3.71Å; F65-I74 HydrophobicContact CD1-CG2 4.5Å; F65-I74 HydrophobicContact CE1-CD1 3.52Å; F65-I74 HydrophobicContact CE1-CG1 3.8Å; F65-I74 HydrophobicContact CE1-CG2 4.3Å; F65-I74 HydrophobicContact CZ-CD1 4.41Å; F65-I131 PolarHBondContact O-N 3.13Å; F65-K132 HydrophobicContact CB-CB 4.04Å; F65-K132 HydrophobicContact CD2-CB 3.86Å; F65-K132 HydrophobicContact CG-CB 4.23Å; F65-K132 PolarHBondContact N-O 3.17Å; F65-K132 PolarHBondContact O-N 2.83Å
66F79.4Confident79.7Confident41 Ų4141.8 Ų41.818%0.1823%0.234CC..EExtended strand (participates in β ladder)trans-118.2149.9-177.4-59.7-88.9000111.6K64 N72 F73 E75 M128 K129 L130K64-F66 HydrophobicContact CB-CD2 4.29Å; K64-F66 HydrophobicContact CB-CE2 3.49Å; K64-F66 VanDerWaalsContact CB-CE2 3.49Å; K64-F66 HydrophobicContact CB-CZ 3.79Å; K64-F66 HydrophobicContact CD-CE2 4.35Å; K64-F66 HydrophobicContact CD-CZ 3.88Å; F66-N72 CarbonylContact O-C 3.57Å; F66-N72 WeakPolarHBondContact O-CA 3.15Å; F66-F73 HydrophobicContact CB-CB 4.33Å; F66-F73 PolarHBondContact N-O 3.28Å; F66-F73 PolarHBondContact O-N 3.18Å; F66-E75 HydrophobicContact CD2-CB 4.48Å; F66-E75 HydrophobicContact CE2-CB 3.79Å; F66-M128 HydrophobicContact CD1-CB 4.45Å; F66-K129 CarbonylContact C-O 3.54Å; F66-K129 VanDerWaalsContact CA-O 3.31Å; F66-K129 WeakPolarHBondContact CA-O 3.47Å; F66-L130 HydrophobicContact CD1-CB 4.16Å; F66-L130 HydrophobicContact CD1-CD1 4.07Å; F66-L130 HydrophobicContact CE1-CB 4.05Å; F66-L130 HydrophobicContact CE1-CD1 3.7Å; F66-L130 HydrophobicContact CE1-CG 4.5Å; F66-L130 HydrophobicContact CE2-CD1 4.45Å; F66-L130 HydrophobicContact CZ-CD1 3.93Å
67K80.8Confident79.5Confident103 Ų10340.5 Ų40.545%0.44822%0.224SC..EExtended strand (participates in β ladder)trans-111.5134.8166.5-152.7166.3177.9175.50110.3G69 K71 M128 K129 I131K67-G69 VanDerWaalsContact CE-O 3.26Å; K67-G69 WeakPolarHBondContact CE-O 3.2Å; K67-K71 CarbonylContact C-O 3.58Å; K67-K71 WeakPolarHBondContact CA-O 3.48Å; K67-M128 CarbonylContact O-C 3.52Å; K67-M128 WeakPolarHBondContact O-CA 3.4Å; K67-K129 PolarHBondContact N-O 3.03Å; K67-K129 PolarHBondContact O-N 3.21Å; K67-I131 HydrophobicContact CB-CD1 3.54Å; K67-I131 HydrophobicContact CB-CG1 3.84Å; K67-I131 HydrophobicContact CD-CD1 4.22Å; K67-I131 HydrophobicContact CG-CD1 4.21Å
68Y79.5Confident79.3Confident62 Ų6240.3 Ų40.324%0.24322%0.222CC..EExtended strand (participates in β ladder)trans-133106.7165.8176.2-90.3000109.2A70 K71 I124 K127 M128Y68-A70 PolarHBondContact O-N 2.68Å; Y68-K71 PolarHBondContact N-O 3.08Å; Y68-K71 WeakPolarHBondContact O-CB 3.43Å; Y68-K71 PolarHBondContact O-N 3Å; Y68-I124 HydrophobicContact CD2-CG2 4.26Å; Y68-I124 WeakPolarHBondContact CD2-O 3.28Å; Y68-I124 HydrophobicContact CE2-CB 4.31Å; Y68-I124 HydrophobicContact CE2-CG1 4.4Å; Y68-I124 HydrophobicContact CE2-CG2 4.15Å; Y68-K127 HydrophobicContact CD2-CB 3.42Å; Y68-K127 VanDerWaalsContact CD2-CB 3.42Å; Y68-K127 HydrophobicContact CE2-CB 3.28Å; Y68-K127 HydrophobicContact CE2-CD 3.65Å; Y68-K127 HydrophobicContact CE2-CG 4.08Å; Y68-M128 HydrophobicContact CD2-CG 4.05Å; Y68-M128 HydrophobicContact CG-CG 4.32Å
69G79.4Confident79.5Confident64 Ų6437.3 Ų37.366%0.6621%0.207SC*.THydrogen-bonded Turntrans59.7-123.6-170.300000111.5K67 K71K67-G69 VanDerWaalsContact CE-O 3.26Å; K67-G69 WeakPolarHBondContact CE-O 3.2Å; G69-K71 VanDerWaalsContact C-N 3.35Å
70A79.6Confident79.6Confident101 Ų10137.8 Ų37.884%0.83521%0.21SC*.THydrogen-bonded Turntrans-86.6-3.117400000113.7Y68Y68-A70 PolarHBondContact O-N 2.68Å
71K81.2Confident79.8Confident102 Ų10241.7 Ų41.744%0.44323%0.225SC..EExtended strand (participates in β ladder)trans-94.8139.3-173.8-62.3-173.8179.2-179.30111.1K67 Y68 G69 F73 Y95K67-K71 CarbonylContact C-O 3.58Å; K67-K71 WeakPolarHBondContact CA-O 3.48Å; Y68-K71 PolarHBondContact N-O 3.08Å; Y68-K71 WeakPolarHBondContact O-CB 3.43Å; Y68-K71 PolarHBondContact O-N 3Å; G69-K71 VanDerWaalsContact C-N 3.35Å; K71-F73 HydrophobicContact CB-CD2 4.48Å; K71-F73 HydrophobicContact CB-CE2 3.38Å; K71-F73 HydrophobicContact CB-CZ 3.5Å; K71-F73 VanDerWaalsContact CB-CZ 3.5Å; K71-F73 HydrophobicContact CD-CZ 4.04Å; K71-F73 HydrophobicContact CG-CZ 4.41Å; K71-F73 WeakPolarHBondContact O-CE2 3.31Å; K71-Y95 HydrophobicContact CB-CD2 4.3Å; K71-Y95 HydrophobicContact CB-CE2 3.54Å; K71-Y95 HydrophobicContact CD-CE2 3.9Å; K71-Y95 HydrophobicContact CG-CE2 3.74Å
72N79.1Confident80.2Confident65 Ų6543.7 Ų43.735%0.34823%0.233SC..EExtended strand (participates in β ladder)trans-111.5142.1175.4-61.4-43000110.2F66 Y95 I96F66-N72 CarbonylContact O-C 3.57Å; F66-N72 WeakPolarHBondContact O-CA 3.15Å; N72-Y95 VanDerWaalsContact O-CD2 3.32Å; N72-Y95 WeakPolarHBondContact O-CD2 3.48Å; N72-I96 HydrophobicContact CB-CB 4.25Å; N72-I96 HydrophobicContact CB-CD1 3.93Å; N72-I96 HydrophobicContact CB-CG1 4.28Å; N72-I96 PolarHBondContact O-N 3.06Å
73F77.4Confident80.6Confident20 Ų2048.4 Ų48.49%0.08826%0.258CS..EExtended strand (participates in β ladder)trans-134.9151.2-177.1-52.6-97000110F65 F66 K71 W94 Y95 F105 M128F65-F73 CarbonylContact C-O 3.52Å; F65-F73 WeakPolarHBondContact CA-O 2.95Å; F66-F73 HydrophobicContact CB-CB 4.33Å; F66-F73 PolarHBondContact N-O 3.28Å; F66-F73 PolarHBondContact O-N 3.18Å; K71-F73 HydrophobicContact CB-CD2 4.48Å; K71-F73 HydrophobicContact CB-CE2 3.38Å; K71-F73 HydrophobicContact CB-CZ 3.5Å; K71-F73 VanDerWaalsContact CB-CZ 3.5Å; K71-F73 HydrophobicContact CD-CZ 4.04Å; K71-F73 HydrophobicContact CG-CZ 4.41Å; K71-F73 WeakPolarHBondContact O-CE2 3.31Å; F73-W94 CarbonylContact C-O 3.57Å; F73-W94 VanDerWaalsContact CA-O 3.26Å; F73-W94 WeakPolarHBondContact CA-O 2.79Å; F73-Y95 AromaticContact CD1-CD2 3.83Å; F73-Y95 HydrophobicContact CD1-CD2 3.83Å; F73-Y95 HydrophobicContact CD1-CG 4.29Å; F73-Y95 AromaticContact CE1-CD2 3.46Å; F73-Y95 HydrophobicContact CE1-CD2 3.46Å; F73-Y95 VanDerWaalsContact CE1-CD2 3.46Å; F73-Y95 HydrophobicContact CE1-CE2 4.33Å; F73-Y95 AromaticContact CE1-CG 3.93Å; F73-Y95 HydrophobicContact CE1-CG 3.93Å; F73-Y95 HydrophobicContact CE2-CD2 4.47Å; F73-Y95 AromaticContact CZ-CD2 3.83Å; F73-Y95 HydrophobicContact CZ-CD2 3.83Å; F73-Y95 HydrophobicContact CZ-CE2 4.27Å; F73-F105 HydrophobicContact CB-CE1 4.49Å; F73-F105 HydrophobicContact CB-CZ 4.41Å; F73-F105 AromaticContact CD1-CE1 3.55Å; F73-F105 HydrophobicContact CD1-CE1 3.55Å; F73-F105 HydrophobicContact CD1-CE2 4.45Å; F73-F105 AromaticContact CD1-CZ 3.5Å; F73-F105 HydrophobicContact CD1-CZ 3.5Å; F73-F105 VanDerWaalsContact CD1-CZ 3.5Å; F73-F105 HydrophobicContact CE1-CE1 4.32Å; F73-F105 HydrophobicContact CE1-CZ 4.18Å; F73-F105 HydrophobicContact CG-CE1 4.47Å; F73-F105 HydrophobicContact CG-CZ 4.29Å; F73-M128 HydrophobicContact CD1-CE 4.1Å; F73-M128 HydrophobicContact CD2-CE 3.81Å; F73-M128 HydrophobicContact CE1-CE 4.1Å; F73-M128 HydrophobicContact CE2-CE 3.89Å; F73-M128 HydrophobicContact CG-CE 3.94Å; F73-M128 HydrophobicContact CZ-CE 4Å
74I75Confident81.1Confident3 Ų353.7 Ų53.72%0.01529%0.286CS..EExtended strand (participates in β ladder)trans-121.6130.1172.6-50.1-177000107.8L63 K64 F65 C93 W94 I96 Y102 V236L63-I74 HydrophobicContact CD2-CG2 4.26Å; K64-I74 CarbonylContact O-C 3.55Å; K64-I74 VanDerWaalsContact O-CA 3.3Å; K64-I74 WeakPolarHBondContact O-CA 3.2Å; F65-I74 HydrophobicContact CD1-CD1 3.95Å; F65-I74 HydrophobicContact CD1-CG1 3.71Å; F65-I74 HydrophobicContact CD1-CG2 4.5Å; F65-I74 HydrophobicContact CE1-CD1 3.52Å; F65-I74 HydrophobicContact CE1-CG1 3.8Å; F65-I74 HydrophobicContact CE1-CG2 4.3Å; F65-I74 HydrophobicContact CZ-CD1 4.41Å; I74-C93 CarbonylContact O-C 3.47Å; I74-C93 VanDerWaalsContact O-CA 3.29Å; I74-C93 WeakPolarHBondContact O-CA 3.48Å; I74-W94 PolarHBondContact N-O 2.86Å; I74-W94 PolarHBondContact O-N 2.93Å; I74-I96 HydrophobicContact CD1-CD1 3.76Å; I74-I96 HydrophobicContact CD1-CG1 4.2Å; I74-I96 HydrophobicContact CG1-CD1 3.66Å; I74-I96 HydrophobicContact CG1-CG1 3.97Å; I74-Y102 HydrophobicContact CD1-CE1 3.85Å; I74-V236 HydrophobicContact CG2-CG2 4.32Å
75E76.3Confident81.4Confident28 Ų2857.3 Ų57.313%0.13131%0.308CS..EExtended strand (participates in β ladder)trans-102121.8163.2177-168.3-172.300107L63 K64 F66L63-E75 CarbonylContact C-O 3.54Å; L63-E75 WeakPolarHBondContact CA-O 3.37Å; K64-E75 HydrophobicContact CB-CB 4.29Å; K64-E75 WeakPolarHBondContact CD-OE2 3.25Å; K64-E75 PolarHBondContact N-O 2.85Å; K64-E75 IonicContact NZ-OE1 3.4Å; K64-E75 PolarHBondContact NZ-OE1 2.88Å; K64-E75 IonicContact NZ-OE2 2.9Å; K64-E75 PolarHBondContact NZ-OE2 3.38Å; K64-E75 PolarHBondContact O-N 2.83Å; F66-E75 HydrophobicContact CD2-CB 4.48Å; F66-E75 HydrophobicContact CE2-CB 3.79Å
76F77.5Confident81.9Confident0 Ų059.6 Ų59.60%032%0.323CS..EExtended strand (participates in β ladder)trans-98.6129.7162.7-176.8-63.6000107.3L43 V61 L63 Q78 W90 S91 T92 V236L43-F76 HydrophobicContact CD2-CE2 4.22Å; L43-F76 WeakPolarHBondContact O-CZ 3.35Å; V61-F76 HydrophobicContact CB-CZ 4.16Å; V61-F76 HydrophobicContact CG1-CD2 4.26Å; V61-F76 HydrophobicContact CG1-CE1 3.87Å; V61-F76 HydrophobicContact CG1-CE2 3.5Å; V61-F76 HydrophobicContact CG1-CZ 3.28Å; V61-F76 HydrophobicContact CG2-CE1 4.3Å; V61-F76 HydrophobicContact CG2-CZ 3.77Å; L63-F76 HydrophobicContact CD2-CB 3.98Å; L63-F76 HydrophobicContact CD2-CD2 3.47Å; L63-F76 VanDerWaalsContact CD2-CD2 3.47Å; L63-F76 HydrophobicContact CD2-CE2 4.26Å; L63-F76 HydrophobicContact CD2-CG 4.04Å; L63-F76 HydrophobicContact CG-CD2 4.43Å; F76-Q78 HydrophobicContact CE1-CB 3.89Å; F76-W90 HydrophobicContact CD1-CE3 4.24Å; F76-W90 AromaticContact CD1-CH2 3.01Å; F76-W90 HydrophobicContact CD1-CH2 3.01Å; F76-W90 AromaticContact CD1-CZ2 3.77Å; F76-W90 HydrophobicContact CD1-CZ2 3.77Å; F76-W90 AromaticContact CD1-CZ3 3.32Å; F76-W90 HydrophobicContact CD1-CZ3 3.32Å; F76-W90 AromaticContact CE1-CH2 2.83Å; F76-W90 HydrophobicContact CE1-CH2 2.83Å; F76-W90 AromaticContact CE1-CZ2 3.14Å; F76-W90 HydrophobicContact CE1-CZ2 3.14Å; F76-W90 AromaticContact CE1-CZ3 3.65Å; F76-W90 HydrophobicContact CE1-CZ3 3.65Å; F76-W90 HydrophobicContact CE2-CH2 4.43Å; F76-W90 AromaticContact CG-CH2 4Å; F76-W90 HydrophobicContact CG-CH2 4Å; F76-W90 HydrophobicContact CG-CZ3 4.23Å; F76-W90 AromaticContact CZ-CH2 3.61Å; F76-W90 HydrophobicContact CZ-CH2 3.61Å; F76-W90 AromaticContact CZ-CZ2 3.86Å; F76-W90 HydrophobicContact CZ-CZ2 3.86Å; F76-S91 CarbonylContact O-C 3.52Å; F76-S91 WeakPolarHBondContact O-CA 3.44Å; F76-T92 HydrophobicContact CB-CG2 3.77Å; F76-T92 HydrophobicContact CG-CG2 4.4Å; F76-T92 PolarHBondContact N-O 2.84Å; F76-T92 PolarHBondContact O-N 3.39Å; F76-V236 HydrophobicContact CB-CG2 4.12Å; F76-V236 HydrophobicContact CD2-CG2 4.38Å
77K81.1Confident82.3Confident65 Ų6564 Ų6428%0.28334%0.342SS..EExtended strand (participates in β ladder)trans-134.2123.5174.3178.2175.2-177.5169.90110.1V61 T62 V79 W90V61-K77 CarbonylContact C-O 3.58Å; T62-K77 PolarHBondContact N-O 3.27Å; T62-K77 PolarHBondContact O-N 2.92Å; K77-V79 HydrophobicContact CG-CG2 4.3Å; K77-W90 CarbonylContact C-O 3.57Å; K77-W90 WeakPolarHBondContact CA-O 3.23Å
78Q83.4Confident82.5Confident0 Ų064.1 Ų64.10%034%0.344CS..EExtended strand (participates in β ladder)trans-104.3146.1168.6173.1176.7-9.600110E59 S60 V61 F76 I80 H89 W90E59-Q78 HydrophobicContact CG-CG 3.91Å; E59-Q78 WeakPolarHBondContact OE1-CG 3.49Å; E59-Q78 PolarHBondContact OE1-NE2 3.16Å; E59-Q78 PolarHBondContact OE1-OE1 2.66Å; E59-Q78 PolarHBondContact OE2-NE2 2.8Å; S60-Q78 CarbonylContact O-C 3.56Å; S60-Q78 WeakPolarHBondContact O-CA 3.44Å; V61-Q78 HydrophobicContact CG2-CB 4.46Å; F76-Q78 HydrophobicContact CE1-CB 3.89Å; Q78-I80 HydrophobicContact CG-CG1 4.38Å; Q78-H89 WeakPolarHBondContact O-CA 3.48Å; Q78-H89 WeakPolarHBondContact O-CB 3.24Å; Q78-W90 HydrophobicContact CB-CD2 4.01Å; Q78-W90 HydrophobicContact CB-CG 4.3Å; Q78-W90 HydrophobicContact CB-CH2 4.45Å; Q78-W90 HydrophobicContact CB-CZ2 3.48Å; Q78-W90 VanDerWaalsContact CB-CZ2 3.48Å; Q78-W90 HydrophobicContact CG-CZ2 4.28Å; Q78-W90 PolarHBondContact N-O 2.75Å; Q78-W90 PolarHBondContact O-N 2.93Å
79V86.7Confident82.7Confident31 Ų3167 Ų6719%0.18836%0.36CS..EExtended strand (participates in β ladder)trans-133.8122.3173.2-175.30000108.3S60 K77 E88 H89S60-V79 PolarHBondContact N-O 2.8Å; S60-V79 PolarHBondContact O-N 2.82Å; S60-V79 PolarHBondContact OG-O 3.14Å; K77-V79 HydrophobicContact CG-CG2 4.3Å; V79-E88 CarbonylContact C-O 3.52Å; V79-E88 WeakPolarHBondContact CA-O 3.21Å; V79-H89 HydrophobicContact CG2-CB 4.04Å
80I86.4Confident82.6Confident15 Ų1567.1 Ų67.18%0.07734%0.34CS..EExtended strand (participates in β ladder)trans-101.7124.7169.9-58.4168.4000107L52 A57 N58 E59 Q78 Y82 K87 E88L52-I80 HydrophobicContact CD1-CD1 4.2Å; L52-I80 HydrophobicContact CD1-CG1 4.1Å; L52-I80 HydrophobicContact CD1-CG2 4.29Å; L52-I80 HydrophobicContact CD2-CD1 4.17Å; L52-I80 HydrophobicContact CD2-CG2 3.78Å; A57-I80 HydrophobicContact CB-CG2 3.95Å; N58-I80 CarbonylContact O-C 3.46Å; N58-I80 WeakPolarHBondContact O-CA 2.91Å; E59-I80 HydrophobicContact CG-CG1 4.43Å; Q78-I80 HydrophobicContact CG-CG1 4.38Å; I80-Y82 HydrophobicContact CB-CE2 4.43Å; I80-Y82 HydrophobicContact CG2-CD2 4.33Å; I80-Y82 HydrophobicContact CG2-CE1 4.2Å; I80-Y82 HydrophobicContact CG2-CE2 3.79Å; I80-K87 CarbonylContact O-C 3.56Å; I80-K87 VanDerWaalsContact O-CA 3.25Å; I80-K87 WeakPolarHBondContact O-CA 3.15Å; I80-E88 HydrophobicContact CB-CB 4.37Å; I80-E88 PolarHBondContact N-O 3.3Å; I80-E88 PolarHBondContact O-N 2.96Å
81K86.8Confident82.6Confident96 Ų9665 Ų6542%0.41732%0.32SS..EExtended strand (participates in β ladder)trans-111.7122.3175.4-175.2-176.2178-168.10109.2A57 N58 K87A57-K81 CarbonylContact C-O 3.47Å; A57-K81 WeakPolarHBondContact CA-O 2.88Å; N58-K81 PolarHBondContact N-O 3.44Å; N58-K81 PolarHBondContact O-N 3.02Å; K81-K87 HydrophobicContact CB-CG 4.36Å; K81-K87 HydrophobicContact CG-CG 4.13Å
82Y88.2Confident82.3Confident41 Ų4160.6 Ų60.616%0.16130%0.301CS..EExtended strand (participates in β ladder)trans-91.5159.3176.3-61.6-87.2000111.1L55 A57 I80 N84 N85 T86 E88L55-Y82 HydrophobicContact CD1-CE1 4.45Å; A57-Y82 HydrophobicContact CB-CD1 3.64Å; A57-Y82 HydrophobicContact CB-CE1 3.86Å; A57-Y82 HydrophobicContact CB-CG 4.32Å; I80-Y82 HydrophobicContact CB-CE2 4.43Å; I80-Y82 HydrophobicContact CG2-CD2 4.33Å; I80-Y82 HydrophobicContact CG2-CE1 4.2Å; I80-Y82 HydrophobicContact CG2-CE2 3.79Å; Y82-N84 VanDerWaalsContact CB-OD1 3.23Å; Y82-N84 WeakPolarHBondContact CB-OD1 3Å; Y82-N84 PolarHBondContact O-N 2.93Å; Y82-N85 PolarHBondContact O-N 2.82Å; Y82-N85 VanDerWaalsContact O-N 3.08Å; Y82-T86 WeakPolarHBondContact CD2-OG1 3.39Å; Y82-T86 PolarHBondContact N-O 2.82Å; Y82-E88 HydrophobicContact CE2-CB 4.31Å; Y82-E88 HydrophobicContact CE2-CG 3.93Å; Y82-E88 VanDerWaalsContact OH-CD 3.29Å; Y82-E88 PolarHBondContact OH-OE2 2.83Å
83N85.1Confident81.9Confident114 Ų11457.7 Ų57.761%0.6129%0.286SS*.THydrogen-bonded Turntrans-62.4-27179-88.9-0.1000114.4N56 N85N56-N83 WeakPolarHBondContact CB-ND2 3.46Å; N56-N83 VanDerWaalsContact O-CG 3.24Å; N56-N83 PolarHBondContact O-OD1 2.69Å; N56-N83 VanDerWaalsContact O-OD1 3.1Å; N83-N85 PolarHBondContact O-N 3.48Å
84N87Confident81.6Confident111 Ų11158.6 Ų58.659%0.59429%0.289SS*.THydrogen-bonded Turntrans-7813.217566.4-3.7000113.2Y82 T86Y82-N84 VanDerWaalsContact CB-OD1 3.23Å; Y82-N84 WeakPolarHBondContact CB-OD1 3Å; Y82-N84 PolarHBondContact O-N 2.93Å; N84-T86 PolarHBondContact O-N 3.06Å; N84-T86 WeakPolarHBondContact OD1-CB 3.37Å; N84-T86 WeakPolarHBondContact OD1-CG2 3.46Å; N84-T86 PolarHBondContact OD1-N 2.82Å; N84-T86 PolarHBondContact OD1-OG1 2.85Å
85N82.3Confident81.3Confident121 Ų12161.2 Ų61.265%0.64730%0.299SS*.SBendtrans65.16.4-175.6-63-47.9000115.9Y82 N83Y82-N85 PolarHBondContact O-N 2.82Å; Y82-N85 VanDerWaalsContact O-N 3.08Å; N83-N85 PolarHBondContact O-N 3.48Å
86T87.6Confident81Confident68 Ų6861.6 Ų61.642%0.41730%0.301SS..  trans-70.9152.616868.60000110Y82 N84Y82-T86 WeakPolarHBondContact CD2-OG1 3.39Å; Y82-T86 PolarHBondContact N-O 2.82Å; N84-T86 PolarHBondContact O-N 3.06Å; N84-T86 WeakPolarHBondContact OD1-CB 3.37Å; N84-T86 WeakPolarHBondContact OD1-CG2 3.46Å; N84-T86 PolarHBondContact OD1-N 2.82Å; N84-T86 PolarHBondContact OD1-OG1 2.85Å
87K88.6Confident80.4Confident133 Ų13366 Ų6658%0.57832%0.323SS*.EExtended strand (participates in β ladder)trans-135.8129.6179.4-64.3178.1-173.8172.90109.6I80 K81I80-K87 CarbonylContact O-C 3.56Å; I80-K87 VanDerWaalsContact O-CA 3.25Å; I80-K87 WeakPolarHBondContact O-CA 3.15Å; K81-K87 HydrophobicContact CB-CG 4.36Å; K81-K87 HydrophobicContact CG-CG 4.13Å
88E84.4Confident79.4Confident106 Ų10665.9 Ų65.950%0.49533%0.331SS..EExtended strand (participates in β ladder)trans-101.2141.7164.5-73.6168-179.100108V79 I80 Y82V79-E88 CarbonylContact C-O 3.52Å; V79-E88 WeakPolarHBondContact CA-O 3.21Å; I80-E88 HydrophobicContact CB-CB 4.37Å; I80-E88 PolarHBondContact N-O 3.3Å; I80-E88 PolarHBondContact O-N 2.96Å; Y82-E88 HydrophobicContact CE2-CB 4.31Å; Y82-E88 HydrophobicContact CE2-CG 3.93Å; Y82-E88 VanDerWaalsContact OH-CD 3.29Å; Y82-E88 PolarHBondContact OH-OE2 2.83Å
89H83.9Confident78Confident124 Ų12471.7 Ų71.757%0.57436%0.358SS*.EExtended strand (participates in β ladder)trans-146144.7174.463.5-79000109.7Q78 V79Q78-H89 WeakPolarHBondContact O-CA 3.48Å; Q78-H89 WeakPolarHBondContact O-CB 3.24Å; V79-H89 HydrophobicContact CG2-CB 4.04Å
90W77.8Confident76.3Confident65 Ų6574.7 Ų74.725%0.24637%0.373CS..EExtended strand (participates in β ladder)trans-136.1151.1172.264.1-97.5000108.4F76 K77 Q78 T92 T234F76-W90 HydrophobicContact CD1-CE3 4.24Å; F76-W90 AromaticContact CD1-CH2 3.01Å; F76-W90 HydrophobicContact CD1-CH2 3.01Å; F76-W90 AromaticContact CD1-CZ2 3.77Å; F76-W90 HydrophobicContact CD1-CZ2 3.77Å; F76-W90 AromaticContact CD1-CZ3 3.32Å; F76-W90 HydrophobicContact CD1-CZ3 3.32Å; F76-W90 AromaticContact CE1-CH2 2.83Å; F76-W90 HydrophobicContact CE1-CH2 2.83Å; F76-W90 AromaticContact CE1-CZ2 3.14Å; F76-W90 HydrophobicContact CE1-CZ2 3.14Å; F76-W90 AromaticContact CE1-CZ3 3.65Å; F76-W90 HydrophobicContact CE1-CZ3 3.65Å; F76-W90 HydrophobicContact CE2-CH2 4.43Å; F76-W90 AromaticContact CG-CH2 4Å; F76-W90 HydrophobicContact CG-CH2 4Å; F76-W90 HydrophobicContact CG-CZ3 4.23Å; F76-W90 AromaticContact CZ-CH2 3.61Å; F76-W90 HydrophobicContact CZ-CH2 3.61Å; F76-W90 AromaticContact CZ-CZ2 3.86Å; F76-W90 HydrophobicContact CZ-CZ2 3.86Å; K77-W90 CarbonylContact C-O 3.57Å; K77-W90 WeakPolarHBondContact CA-O 3.23Å; Q78-W90 HydrophobicContact CB-CD2 4.01Å; Q78-W90 HydrophobicContact CB-CG 4.3Å; Q78-W90 HydrophobicContact CB-CH2 4.45Å; Q78-W90 HydrophobicContact CB-CZ2 3.48Å; Q78-W90 VanDerWaalsContact CB-CZ2 3.48Å; Q78-W90 HydrophobicContact CG-CZ2 4.28Å; Q78-W90 PolarHBondContact N-O 2.75Å; Q78-W90 PolarHBondContact O-N 2.93Å; W90-T92 HydrophobicContact CE3-CG2 4.43Å; W90-T92 HydrophobicContact CZ3-CG2 3.69Å; W90-T234 VanDerWaalsContact CE2-OG1 3.23Å; W90-T234 VanDerWaalsContact CH2-CB 3.44Å; W90-T234 WeakPolarHBondContact CH2-O 3.31Å; W90-T234 WeakPolarHBondContact CH2-OG1 3.35Å; W90-T234 HydrophobicContact CZ2-CG2 4.24Å; W90-T234 WeakPolarHBondContact CZ2-OG1 3.47Å; W90-T234 WeakPolarHBondContact CZ3-O 3.31Å
91S78.7Confident74.8Confident58 Ų5878.2 Ų78.241%0.40639%0.391SS..EExtended strand (participates in β ladder)trans-143.1137.4-18057.90000109.9F76F76-S91 CarbonylContact O-C 3.52Å; F76-S91 WeakPolarHBondContact O-CA 3.44Å
92T74.4Confident73.7Confident8 Ų875.3 Ų75.35%0.04938%0.378CS..EExtended strand (participates in β ladder)trans-128.8143.1173.5178.30000108.6F76 W90 W94 E104F76-T92 HydrophobicContact CB-CG2 3.77Å; F76-T92 HydrophobicContact CG-CG2 4.4Å; F76-T92 PolarHBondContact N-O 2.84Å; F76-T92 PolarHBondContact O-N 3.39Å; W90-T92 HydrophobicContact CE3-CG2 4.43Å; W90-T92 HydrophobicContact CZ3-CG2 3.69Å; T92-W94 PolarHBondContact OG1-NE1 2.84Å; T92-E104 PolarHBondContact OG1-OE1 2.82Å
93C71.6Confident72.6Confident4 Ų479.6 Ų79.63%0.02740%0.398CS..EExtended strand (participates in β ladder)trans-122.4139.3-179-71.70000110I74 E104 F105 C107I74-C93 CarbonylContact O-C 3.47Å; I74-C93 VanDerWaalsContact O-CA 3.29Å; I74-C93 WeakPolarHBondContact O-CA 3.48Å; C93-E104 CarbonylContact O-C 3.54Å; C93-E104 WeakPolarHBondContact O-CA 2.8Å; C93-F105 VanDerWaalsContact C-CD1 3.49Å; C93-F105 VanDerWaalsContact C-CE1 3.45Å; C93-F105 HydrophobicContact CB-CD1 4.06Å; C93-F105 HydrophobicContact CB-CD2 4.49Å; C93-F105 HydrophobicContact CB-CE1 3.55Å; C93-F105 HydrophobicContact CB-CE2 4.05Å; C93-F105 HydrophobicContact CB-CG 4.5Å; C93-F105 HydrophobicContact CB-CZ 3.55Å; C93-F105 VanDerWaalsContact O-CD1 3.23Å; C93-F105 WeakPolarHBondContact O-CD1 3.39Å; C93-F105 PolarHBondContact O-N 2.89Å; C93-F105 VanDerWaalsContact O-O 3.07Å; C93-C107 HydrophobicContact CB-CB 3.97Å; C93-C107 WeakPolarHBondContact CB-SG 3.29Å; C93-C107 PolarHBondContact N-SG 3.06Å; C93-C107 WeakPolarHBondContact SG-CA 3.18Å; C93-C107 WeakPolarHBondContact SG-CB 3.36Å; C93-C107 CovalentContact SG-SG 2.04Å; C93-C107 PolarHBondContact SG-SG 3.49Å
94W70.7Confident71.8Confident39 Ų3978.1 Ų78.115%0.14839%0.387CS..EExtended strand (participates in β ladder)trans-128.9126-171.9-61.381.3000109.8F73 I74 T92 Y102 K103 E104 F105 V236F73-W94 CarbonylContact C-O 3.57Å; F73-W94 VanDerWaalsContact CA-O 3.26Å; F73-W94 WeakPolarHBondContact CA-O 2.79Å; I74-W94 PolarHBondContact N-O 2.86Å; I74-W94 PolarHBondContact O-N 2.93Å; T92-W94 PolarHBondContact OG1-NE1 2.84Å; W94-Y102 HydrophobicContact CB-CD1 4.14Å; W94-K103 WeakPolarHBondContact CA-O 3.4Å; W94-E104 HydrophobicContact CD2-CB 4.2Å; W94-E104 HydrophobicContact CD2-CG 4.48Å; W94-E104 HydrophobicContact CE3-CB 3.83Å; W94-E104 HydrophobicContact CH2-CB 3.77Å; W94-E104 HydrophobicContact CH2-CG 4.21Å; W94-E104 HydrophobicContact CZ2-CB 4.09Å; W94-E104 HydrophobicContact CZ2-CG 4.04Å; W94-E104 HydrophobicContact CZ3-CB 3.63Å; W94-E104 HydrophobicContact CZ3-CG 4.47Å; W94-F105 VanDerWaalsContact C-CE1 3.42Å; W94-V236 HydrophobicContact CD2-CB 4.2Å; W94-V236 HydrophobicContact CG-CB 4.07Å; W94-V236 HydrophobicContact CG-CG2 4.34Å
95Y68.8Low71Confident58 Ų5875.9 Ų75.923%0.22737%0.372CS..EExtended strand (participates in β ladder)trans-85124.4169.9173.9-134000108.5K71 N72 F73 M97 Y102 K103K71-Y95 HydrophobicContact CB-CD2 4.3Å; K71-Y95 HydrophobicContact CB-CE2 3.54Å; K71-Y95 HydrophobicContact CD-CE2 3.9Å; K71-Y95 HydrophobicContact CG-CE2 3.74Å; N72-Y95 VanDerWaalsContact O-CD2 3.32Å; N72-Y95 WeakPolarHBondContact O-CD2 3.48Å; F73-Y95 AromaticContact CD1-CD2 3.83Å; F73-Y95 HydrophobicContact CD1-CD2 3.83Å; F73-Y95 HydrophobicContact CD1-CG 4.29Å; F73-Y95 AromaticContact CE1-CD2 3.46Å; F73-Y95 HydrophobicContact CE1-CD2 3.46Å; F73-Y95 VanDerWaalsContact CE1-CD2 3.46Å; F73-Y95 HydrophobicContact CE1-CE2 4.33Å; F73-Y95 AromaticContact CE1-CG 3.93Å; F73-Y95 HydrophobicContact CE1-CG 3.93Å; F73-Y95 HydrophobicContact CE2-CD2 4.47Å; F73-Y95 AromaticContact CZ-CD2 3.83Å; F73-Y95 HydrophobicContact CZ-CD2 3.83Å; F73-Y95 HydrophobicContact CZ-CE2 4.27Å; Y95-M97 HydrophobicContact CD1-CG 3.49Å; Y95-M97 VanDerWaalsContact CD1-CG 3.49Å; Y95-M97 HydrophobicContact CD1-SD 4.44Å; Y95-M97 HydrophobicContact CE1-CB 4.4Å; Y95-M97 HydrophobicContact CE1-CG 3.54Å; Y95-M97 HydrophobicContact CG-CG 4.37Å; Y95-M97 PolarHBondContact O-N 3.06Å; Y95-Y102 WeakPolarHBondContact O-CA 2.97Å; Y95-K103 PolarHBondContact N-O 3.3Å; Y95-K103 PolarHBondContact O-N 3.47Å
96I69.7Low70.7Confident36 Ų3677.6 Ų77.619%0.18538%0.379CS..EExtended strand (participates in β ladder)trans-82.8100.6175.9-45-176.2000107.4N72 I74 S98 Y102N72-I96 HydrophobicContact CB-CB 4.25Å; N72-I96 HydrophobicContact CB-CD1 3.93Å; N72-I96 HydrophobicContact CB-CG1 4.28Å; N72-I96 PolarHBondContact O-N 3.06Å; I74-I96 HydrophobicContact CD1-CD1 3.76Å; I74-I96 HydrophobicContact CD1-CG1 4.2Å; I74-I96 HydrophobicContact CG1-CD1 3.66Å; I74-I96 HydrophobicContact CG1-CG1 3.97Å; I96-S98 WeakPolarHBondContact CG2-O 3.45Å; I96-Y102 HydrophobicContact CB-CE1 4.25Å; I96-Y102 HydrophobicContact CD1-CE1 4.2Å; I96-Y102 HydrophobicContact CG1-CD1 4.25Å; I96-Y102 HydrophobicContact CG1-CE1 3.67Å; I96-Y102 HydrophobicContact CG2-CE1 4.08Å; I96-Y102 HydrophobicContact CG2-CE2 4.46Å
97M64.6Low70.1Confident93 Ų9375.6 Ų75.646%0.45837%0.368SS..  trans-79.7-44.2-179.7-65.6-171.858.600111.4Y95 L101 K103Y95-M97 HydrophobicContact CD1-CG 3.49Å; Y95-M97 VanDerWaalsContact CD1-CG 3.49Å; Y95-M97 HydrophobicContact CD1-SD 4.44Å; Y95-M97 HydrophobicContact CE1-CB 4.4Å; Y95-M97 HydrophobicContact CE1-CG 3.54Å; Y95-M97 HydrophobicContact CG-CG 4.37Å; Y95-M97 PolarHBondContact O-N 3.06Å; M97-L101 HydrophobicContact CB-CB 4.14Å; M97-L101 HydrophobicContact CB-CD2 3.99Å; M97-L101 HydrophobicContact CB-CG 4.08Å; M97-L101 WeakPolarHBondContact CB-O 3.47Å; M97-L101 HydrophobicContact CE-CD2 3.98Å; M97-L101 PolarHBondContact N-O 3.35Å; M97-L101 HydrophobicContact SD-CD2 3.98Å; M97-L101 HydrophobicContact SD-CG 4.25Å; M97-K103 HydrophobicContact CG-CB 4.35Å; M97-K103 HydrophobicContact SD-CB 3.86Å; M97-K103 HydrophobicContact SD-CD 4.2Å
98S60.2Low69.1Low63 Ų6371.5 Ų71.544%0.44136%0.355SS..SBendtrans-150.4-172.8176.172.50000109.8I96 D100 L101I96-S98 WeakPolarHBondContact CG2-O 3.45Å; S98-D100 PolarHBondContact O-N 3.32Å; S98-L101 PolarHBondContact N-O 3.47Å; S98-L101 WeakPolarHBondContact OG-CB 3.48Å; S98-L101 PolarHBondContact OG-N 3.19Å
99Q54.9Low68.1Low121 Ų12170.8 Ų70.857%0.56536%0.362SS*.SBendtrans-54.5-39.4-178.1-72.8179.8-16.900112.6K238Q99-K238 PolarHBondContact O-NZ 2.85Å
100D50.5Low66.6Low94 Ų9469.9 Ų69.950%0.50337%0.367SS..SBendtrans-117.9-0.4-175.7-58.5-37.8000114S98S98-D100 PolarHBondContact O-N 3.32Å
101L54.8Low64.9Low90 Ų9071.6 Ų71.647%0.47138%0.378SS..  trans-109.8117.5-176.5-16866.4000111.3M97 S98M97-L101 HydrophobicContact CB-CB 4.14Å; M97-L101 HydrophobicContact CB-CD2 3.99Å; M97-L101 HydrophobicContact CB-CG 4.08Å; M97-L101 WeakPolarHBondContact CB-O 3.47Å; M97-L101 HydrophobicContact CE-CD2 3.98Å; M97-L101 PolarHBondContact N-O 3.35Å; M97-L101 HydrophobicContact SD-CD2 3.98Å; M97-L101 HydrophobicContact SD-CG 4.25Å; S98-L101 PolarHBondContact N-O 3.47Å; S98-L101 WeakPolarHBondContact OG-CB 3.48Å; S98-L101 PolarHBondContact OG-N 3.19Å
102Y63.1Low63.1Low35 Ų3573.5 Ų73.514%0.13739%0.389CS..EExtended strand (participates in β ladder)trans-119.8141.8178.5-70.3-105.4000108.8I74 W94 Y95 I96 V236 K238I74-Y102 HydrophobicContact CD1-CE1 3.85Å; W94-Y102 HydrophobicContact CB-CD1 4.14Å; Y95-Y102 WeakPolarHBondContact O-CA 2.97Å; I96-Y102 HydrophobicContact CB-CE1 4.25Å; I96-Y102 HydrophobicContact CD1-CE1 4.2Å; I96-Y102 HydrophobicContact CG1-CD1 4.25Å; I96-Y102 HydrophobicContact CG1-CE1 3.67Å; I96-Y102 HydrophobicContact CG2-CE1 4.08Å; I96-Y102 HydrophobicContact CG2-CE2 4.46Å; Y102-V236 HydrophobicContact CD1-CG1 4.37Å; Y102-V236 HydrophobicContact CE1-CG1 4.48Å; Y102-K238 HydrophobicContact CD2-CB 4.47Å; Y102-K238 HydrophobicContact CD2-CD 3.83Å; Y102-K238 HydrophobicContact CD2-CG 3.97Å; Y102-K238 HydrophobicContact CE2-CD 3.24Å; Y102-K238 HydrophobicContact CE2-CG 3.78Å; Y102-K238 VanDerWaalsContact CE2-NZ 3.25Å; Y102-K238 WeakPolarHBondContact OH-CE 3.37Å; Y102-K238 PolarHBondContact OH-NZ 2.86Å
103K66.4Low61.4Low131 Ų13179.4 Ų79.457%0.5743%0.43SS*.EExtended strand (participates in β ladder)trans-123.7114.9174.4-174.3172.1-179.11750109.2W94 Y95 M97W94-K103 WeakPolarHBondContact CA-O 3.4Å; Y95-K103 PolarHBondContact N-O 3.3Å; Y95-K103 PolarHBondContact O-N 3.47Å; M97-K103 HydrophobicContact CG-CB 4.35Å; M97-K103 HydrophobicContact SD-CB 3.86Å; M97-K103 HydrophobicContact SD-CD 4.2Å
104E68.2Low59.9Low82 Ų8282.8 Ų82.838%0.38345%0.454SS..EExtended strand (participates in β ladder)trans-60.2138.3171.7-167.5171-15500109.2T92 C93 W94 K233T92-E104 PolarHBondContact OG1-OE1 2.82Å; C93-E104 CarbonylContact O-C 3.54Å; C93-E104 WeakPolarHBondContact O-CA 2.8Å; W94-E104 HydrophobicContact CD2-CB 4.2Å; W94-E104 HydrophobicContact CD2-CG 4.48Å; W94-E104 HydrophobicContact CE3-CB 3.83Å; W94-E104 HydrophobicContact CH2-CB 3.77Å; W94-E104 HydrophobicContact CH2-CG 4.21Å; W94-E104 HydrophobicContact CZ2-CB 4.09Å; W94-E104 HydrophobicContact CZ2-CG 4.04Å; W94-E104 HydrophobicContact CZ3-CB 3.63Å; W94-E104 HydrophobicContact CZ3-CG 4.47Å; E104-K233 IonicContact OE2-NZ 2.66Å
105F70.3Confident58.2Low64 Ų6486.5 Ų86.528%0.28149%0.486SS..EExtended strand (participates in β ladder)trans-148.5164.7174.976.5-78.4000110.5F73 C93 W94 C107 P108F73-F105 HydrophobicContact CB-CE1 4.49Å; F73-F105 HydrophobicContact CB-CZ 4.41Å; F73-F105 AromaticContact CD1-CE1 3.55Å; F73-F105 HydrophobicContact CD1-CE1 3.55Å; F73-F105 HydrophobicContact CD1-CE2 4.45Å; F73-F105 AromaticContact CD1-CZ 3.5Å; F73-F105 HydrophobicContact CD1-CZ 3.5Å; F73-F105 VanDerWaalsContact CD1-CZ 3.5Å; F73-F105 HydrophobicContact CE1-CE1 4.32Å; F73-F105 HydrophobicContact CE1-CZ 4.18Å; F73-F105 HydrophobicContact CG-CE1 4.47Å; F73-F105 HydrophobicContact CG-CZ 4.29Å; C93-F105 VanDerWaalsContact C-CD1 3.49Å; C93-F105 VanDerWaalsContact C-CE1 3.45Å; C93-F105 HydrophobicContact CB-CD1 4.06Å; C93-F105 HydrophobicContact CB-CD2 4.49Å; C93-F105 HydrophobicContact CB-CE1 3.55Å; C93-F105 HydrophobicContact CB-CE2 4.05Å; C93-F105 HydrophobicContact CB-CG 4.5Å; C93-F105 HydrophobicContact CB-CZ 3.55Å; C93-F105 VanDerWaalsContact O-CD1 3.23Å; C93-F105 WeakPolarHBondContact O-CD1 3.39Å; C93-F105 PolarHBondContact O-N 2.89Å; C93-F105 VanDerWaalsContact O-O 3.07Å; W94-F105 VanDerWaalsContact C-CE1 3.42Å; F105-C107 PolarHBondContact O-N 2.83Å; F105-P108 HydrophobicContact CE2-CG 4.5Å
106I76.5Confident56.7Low157 Ų15788.6 Ų88.681%0.80551%0.509SS*.  trans-66.5125.3-179.8-59.3172.3000109.5
107C73.2Confident55Low27 Ų2791.9 Ų91.918%0.18254%0.535CS..  trans-57.1132.2176.5-74.50000111.4C93 F105 S109C93-C107 HydrophobicContact CB-CB 3.97Å; C93-C107 WeakPolarHBondContact CB-SG 3.29Å; C93-C107 PolarHBondContact N-SG 3.06Å; C93-C107 WeakPolarHBondContact SG-CA 3.18Å; C93-C107 WeakPolarHBondContact SG-CB 3.36Å; C93-C107 CovalentContact SG-SG 2.04Å; C93-C107 PolarHBondContact SG-SG 3.49Å; F105-C107 PolarHBondContact O-N 2.83Å; C107-S109 PolarHBondContact O-N 3.02Å
108P69.6Low53.6Low47 Ų4792.7 Ų92.731%0.30555%0.55SS.*  trans-65.1114.2177.38.3-2.7000109F105 Q125 M128F105-P108 HydrophobicContact CE2-CG 4.5Å; P108-Q125 HydrophobicContact CB-CG 3.9Å; P108-Q125 PolarHBondContact O-NE2 2.74Å; P108-M128 HydrophobicContact CG-CE 4.34Å; P108-M128 HydrophobicContact CG-SD 3.76Å
109S61.9Low52.6Low91 Ų9194 Ų9464%0.63656%0.559SS**  trans-61.7125.2178.6179.50000110.1C107 Q111 Q125C107-S109 PolarHBondContact O-N 3.02Å; S109-Q111 VanDerWaalsContact C-N 3.32Å; S109-Q111 PolarHBondContact O-N 3.39Å; S109-Q125 PolarHBondContact O-NE2 2.76Å; S109-Q125 PolarHBondContact O-OE1 3.27Å
110P52.9Low51.9Low105 Ų10594.2 Ų94.268%0.68257%0.574SS**  trans-6095175.825.7-31.8000108.4P112 Q125P110-P112 WeakPolarHBondContact O-CD 3.36Å; P110-Q125 VanDerWaalsContact CA-NE2 3.27Å
111Q42.4Very low51.3Low100 Ų10093.5 Ų93.547%0.46758%0.577SS.*  trans-64.6124.1170.6-92.7-161.9-38.700106.5S109 S113S109-Q111 VanDerWaalsContact C-N 3.32Å; S109-Q111 PolarHBondContact O-N 3.39Å; Q111-S113 PolarHBondContact O-N 2.67Å
112P40.4Very low50.6Low99 Ų9991.7 Ų91.764%0.64357%0.571SS**  trans-53.9132.6171.821.2-29.2000107.1P110 S114P110-P112 WeakPolarHBondContact O-CD 3.36Å; P112-S114 PolarHBondContact O-N 3.47Å
113S38.5Very low49.9Very low132 Ų13293 Ų9392%0.92359%0.586SS**  trans-68.561169.454.40000109.2Q111Q111-S113 PolarHBondContact O-N 2.67Å
114S40.3Very low48.9Very low75 Ų7590.5 Ų90.552%0.52458%0.578SS.*  trans-113.892.1170.752.50000106.2P112 S116P112-S114 PolarHBondContact O-N 3.47Å; S114-S116 PolarHBondContact O-N 2.88Å; S114-S116 VanDerWaalsContact O-N 3.17Å
115S35.4Very low48Very low116 Ų11689.3 Ų89.381%0.81157%0.572SS**  trans-0.798.6147.849.80000115.9
116S36Very low47.1Very low103 Ų10395.2 Ų95.272%0.7260%0.598SS**  trans178.2117.4141.630.70000110S114S114-S116 PolarHBondContact O-N 2.88Å; S114-S116 VanDerWaalsContact O-N 3.17Å
117S35Very low46.6Very low104 Ų10494 Ų9473%0.72759%0.587SS**  trans34122.6143.448.10000120.3
118S35.5Very low46.6Very low111 Ų11194.3 Ų94.378%0.77659%0.586SS**  trans64.283.4143.2610000118
119S39.9Very low47Very low90 Ų9097.8 Ų97.863%0.62960%0.596SS**  trans-173.4140.9130.838.90000109S121S119-S121 PolarHBondContact O-N 2.9Å
120S38.8Very low47.8Very low125 Ų12594.6 Ų94.687%0.87457%0.572SS**THydrogen-bonded Turntrans-74.619.6-150.739.90000117.1
121S38.4Very low48.8Very low80 Ų8092.2 Ų92.256%0.55955%0.553SS**THydrogen-bonded Turntrans-94.9-9.1-177.852.70000114.9S119 S123S119-S121 PolarHBondContact O-N 2.9Å; S121-S123 PolarHBondContact O-N 2.94Å
122S40.6Very low50.2Low52 Ų5288.6 Ų88.636%0.36454%0.535SS..THydrogen-bonded Turntrans-83.7-1.7-169.362.30000116.7
123S47.8Very low51.6Low63 Ų6384 Ų8444%0.44151%0.506SS..THydrogen-bonded Turntrans-82.9-24.9-176.474.80000114.2S121 K127S121-S123 PolarHBondContact O-N 2.94Å; S123-K127 WeakPolarHBondContact O-CG 3.41Å
124I44.9Very low53.1Low78 Ų7878 Ų7840%0.446%0.464SS..THydrogen-bonded Turntrans-72.9-44.7-176-66172.4000110.7Y68 K127 M128Y68-I124 HydrophobicContact CD2-CG2 4.26Å; Y68-I124 WeakPolarHBondContact CD2-O 3.28Å; Y68-I124 HydrophobicContact CE2-CB 4.31Å; Y68-I124 HydrophobicContact CE2-CG1 4.4Å; Y68-I124 HydrophobicContact CE2-CG2 4.15Å; I124-K127 PolarHBondContact O-N 2.82Å; I124-M128 HydrophobicContact CG2-CE 3.71Å; I124-M128 HydrophobicContact CG2-CG 4.32Å; I124-M128 HydrophobicContact CG2-SD 3.98Å; I124-M128 PolarHBondContact O-N 2.7Å; I124-M128 VanDerWaalsContact O-N 3.12Å
125Q49.9Very low54.7Low57 Ų5777.5 Ų77.527%0.26645%0.452SS..G310 helixtrans-66.9-41.5-177.9-70.2-161.5-44.600113.6P108 S109 P110 K127 M128P108-Q125 HydrophobicContact CB-CG 3.9Å; P108-Q125 PolarHBondContact O-NE2 2.74Å; S109-Q125 PolarHBondContact O-NE2 2.76Å; S109-Q125 PolarHBondContact O-OE1 3.27Å; P110-Q125 VanDerWaalsContact CA-NE2 3.27Å; Q125-K127 PolarHBondContact O-N 2.69Å; Q125-M128 PolarHBondContact O-N 2.69Å; Q125-M128 VanDerWaalsContact O-N 3.13Å
126K52Low56.4Low187 Ų18772 Ų7281%0.81341%0.414SS*.G310 helixtrans-60.7-14.7177-73.7-173.1178.9179.80113.3
127K65.1Low58.3Low133 Ų13369.7 Ų69.758%0.57839%0.393SS*.G310 helixtrans-112.6-7.8-178.4-70.2178.6179.8-175.90113.2Y68 S123 I124 Q125 K129Y68-K127 HydrophobicContact CD2-CB 3.42Å; Y68-K127 VanDerWaalsContact CD2-CB 3.42Å; Y68-K127 HydrophobicContact CE2-CB 3.28Å; Y68-K127 HydrophobicContact CE2-CD 3.65Å; Y68-K127 HydrophobicContact CE2-CG 4.08Å; S123-K127 WeakPolarHBondContact O-CG 3.41Å; I124-K127 PolarHBondContact O-N 2.82Å; Q125-K127 PolarHBondContact O-N 2.69Å; K127-K129 PolarHBondContact O-N 3.32Å
128M73.5Confident60.1Low32 Ų3265.1 Ų65.116%0.15836%0.36CS..  trans-81.1110.4176.1-86.5-179.3169.100109.9F66 K67 Y68 F73 P108 I124 Q125F66-M128 HydrophobicContact CD1-CB 4.45Å; K67-M128 CarbonylContact O-C 3.52Å; K67-M128 WeakPolarHBondContact O-CA 3.4Å; Y68-M128 HydrophobicContact CD2-CG 4.05Å; Y68-M128 HydrophobicContact CG-CG 4.32Å; F73-M128 HydrophobicContact CD1-CE 4.1Å; F73-M128 HydrophobicContact CD2-CE 3.81Å; F73-M128 HydrophobicContact CE1-CE 4.1Å; F73-M128 HydrophobicContact CE2-CE 3.89Å; F73-M128 HydrophobicContact CG-CE 3.94Å; F73-M128 HydrophobicContact CZ-CE 4Å; P108-M128 HydrophobicContact CG-CE 4.34Å; P108-M128 HydrophobicContact CG-SD 3.76Å; I124-M128 HydrophobicContact CG2-CE 3.71Å; I124-M128 HydrophobicContact CG2-CG 4.32Å; I124-M128 HydrophobicContact CG2-SD 3.98Å; I124-M128 PolarHBondContact O-N 2.7Å; I124-M128 VanDerWaalsContact O-N 3.12Å; Q125-M128 PolarHBondContact O-N 2.69Å; Q125-M128 VanDerWaalsContact O-N 3.13Å
129K77.5Confident61.7Low121 Ų12161.9 Ų61.953%0.52634%0.338SS..EExtended strand (participates in β ladder)trans-92.5119.8177.9-174.3176.3-179.3177.90109.8F66 K67 K127 I131F66-K129 CarbonylContact C-O 3.54Å; F66-K129 VanDerWaalsContact CA-O 3.31Å; F66-K129 WeakPolarHBondContact CA-O 3.47Å; K67-K129 PolarHBondContact N-O 3.03Å; K67-K129 PolarHBondContact O-N 3.21Å; K127-K129 PolarHBondContact O-N 3.32Å; K129-I131 PolarHBondContact O-N 3.07Å
130L79.2Confident63.2Low23 Ų2358.4 Ų58.412%0.1231%0.311CS..EExtended strand (participates in β ladder)trans-61.5119.8167.1-175.271.9000108.4K64 F66 K132 V159K64-L130 HydrophobicContact CB-CD1 3.69Å; K64-L130 HydrophobicContact CD-CD1 4.11Å; K64-L130 HydrophobicContact CG-CD1 4.14Å; F66-L130 HydrophobicContact CD1-CB 4.16Å; F66-L130 HydrophobicContact CD1-CD1 4.07Å; F66-L130 HydrophobicContact CE1-CB 4.05Å; F66-L130 HydrophobicContact CE1-CD1 3.7Å; F66-L130 HydrophobicContact CE1-CG 4.5Å; F66-L130 HydrophobicContact CE2-CD1 4.45Å; F66-L130 HydrophobicContact CZ-CD1 3.93Å; L130-K132 VanDerWaalsContact CD1-O 3.27Å; L130-K132 WeakPolarHBondContact CD1-O 2.95Å; L130-V159 HydrophobicContact CD2-CG1 4.12Å
131I74.6Confident64.6Low55 Ų5555 Ų5528%0.28229%0.285SS..EExtended strand (participates in β ladder)trans-97.5-43.7177.8-40.1174.7000109.7F65 K67 K129 V166F65-I131 PolarHBondContact O-N 3.13Å; K67-I131 HydrophobicContact CB-CD1 3.54Å; K67-I131 HydrophobicContact CB-CG1 3.84Å; K67-I131 HydrophobicContact CD-CD1 4.22Å; K67-I131 HydrophobicContact CG-CD1 4.21Å; K129-I131 PolarHBondContact O-N 3.07Å; I131-V166 VanDerWaalsContact O-CG1 3.31Å; I131-V166 WeakPolarHBondContact O-CG1 3.43Å
132K71Confident66Low24 Ų2454.7 Ų54.710%0.10427%0.274CS..EExtended strand (participates in β ladder)trans-145.1148.4-175.5-54-177.4-178.3-1730110K64 F65 L130 V166 Q167K64-K132 CarbonylContact C-O 3.6Å; F65-K132 HydrophobicContact CB-CB 4.04Å; F65-K132 HydrophobicContact CD2-CB 3.86Å; F65-K132 HydrophobicContact CG-CB 4.23Å; F65-K132 PolarHBondContact N-O 3.17Å; F65-K132 PolarHBondContact O-N 2.83Å; L130-K132 VanDerWaalsContact CD1-O 3.27Å; L130-K132 WeakPolarHBondContact CD1-O 2.95Å; K132-V166 HydrophobicContact CB-CG1 4.32Å; K132-V166 HydrophobicContact CG-CG1 4.44Å; K132-Q167 VanDerWaalsContact CE-OE1 3.23Å; K132-Q167 VanDerWaalsContact NZ-OE1 3.14Å
133G70.1Confident67.1Low3 Ų353.5 Ų53.53%0.03127%0.265CS..EExtended strand (participates in β ladder)trans-165.2147.2167.300000111.9L63 V159L63-G133 CarbonylContact O-C 3.59Å; L63-G133 WeakPolarHBondContact O-CA 3.49Å; G133-V159 PolarHBondContact O-N 2.85Å
134I70.3Confident67.8Low6 Ų653.1 Ų53.13%0.03126%0.263CS..EExtended strand (participates in β ladder)trans-138.4147.7-177.265.8171.2000107.9L21 T62 L63 I136 I156 T157 L171L21-I134 HydrophobicContact CD1-CD1 4.42Å; L21-I134 HydrophobicContact CD2-CD1 3.45Å; L21-I134 VanDerWaalsContact CD2-CD1 3.45Å; T62-I134 CarbonylContact C-O 3.5Å; T62-I134 VanDerWaalsContact CA-O 3.29Å; T62-I134 WeakPolarHBondContact CA-O 3.02Å; T62-I134 WeakPolarHBondContact CG2-O 2.97Å; L63-I134 HydrophobicContact CB-CD1 4.42Å; L63-I134 HydrophobicContact CB-CG1 3.87Å; L63-I134 HydrophobicContact CD1-CD1 4.19Å; L63-I134 PolarHBondContact N-O 2.74Å; L63-I134 PolarHBondContact O-N 2.89Å; I134-I136 HydrophobicContact CD1-CD1 3.91Å; I134-I136 HydrophobicContact CD1-CG1 4.27Å; I134-I156 HydrophobicContact CB-CG2 4.27Å; I134-T157 CarbonylContact C-O 3.57Å; I134-T157 WeakPolarHBondContact CA-O 3.34Å; I134-L171 HydrophobicContact CB-CD1 4.17Å; I134-L171 HydrophobicContact CD1-CD1 3.96Å; I134-L171 HydrophobicContact CD1-CD2 3.78Å; I134-L171 HydrophobicContact CG2-CD1 3.52Å; I134-L171 HydrophobicContact CG2-CD2 4.2Å; I134-L171 HydrophobicContact CG2-CG 4.44Å
135K73.4Confident68.8Low64 Ų6459.5 Ų59.528%0.27829%0.287SS..EExtended strand (participates in β ladder)trans-125127.7171.8171.7172.3-179.2-77.60106.9V61 T62 D137 I156 T157 V159V61-K135 CarbonylContact O-C 3.55Å; V61-K135 WeakPolarHBondContact O-CA 2.92Å; T62-K135 HydrophobicContact CG2-CB 4.44Å; K135-D137 IonicContact NZ-OD1 3.38Å; K135-D137 PolarHBondContact NZ-OD1 2.72Å; K135-D137 IonicContact NZ-OD2 2.89Å; K135-D137 PolarHBondContact NZ-OD2 3.29Å; K135-I156 CarbonylContact O-C 3.6Å; K135-I156 WeakPolarHBondContact O-CA 3.29Å; K135-T157 PolarHBondContact N-O 2.9Å; K135-T157 PolarHBondContact O-N 2.98Å; K135-T157 PolarHBondContact O-OG1 3.14Å; K135-V159 HydrophobicContact CB-CG2 4.27Å
136I71.7Confident69.3Low1 Ų166.5 Ų66.51%0.00532%0.317CS..EExtended strand (participates in β ladder)trans-116.8117.3-178.4-53.2166.4000106.3L43 S60 V61 I134 F138 N155 I156 L173L43-I136 HydrophobicContact CD1-CD1 3.51Å; S60-I136 CarbonylContact C-O 3.57Å; S60-I136 WeakPolarHBondContact CA-O 3.34Å; V61-I136 PolarHBondContact N-O 2.75Å; V61-I136 PolarHBondContact O-N 2.78Å; I134-I136 HydrophobicContact CD1-CD1 3.91Å; I134-I136 HydrophobicContact CD1-CG1 4.27Å; I136-F138 HydrophobicContact CB-CE2 4.05Å; I136-F138 HydrophobicContact CB-CZ 4.07Å; I136-F138 HydrophobicContact CG2-CD1 4.21Å; I136-F138 HydrophobicContact CG2-CD2 4.25Å; I136-F138 HydrophobicContact CG2-CE1 3.66Å; I136-F138 HydrophobicContact CG2-CE2 3.71Å; I136-F138 HydrophobicContact CG2-CG 4.48Å; I136-F138 HydrophobicContact CG2-CZ 3.39Å; I136-N155 CarbonylContact C-O 3.53Å; I136-N155 VanDerWaalsContact CA-O 3.28Å; I136-N155 WeakPolarHBondContact CA-O 3.46Å; I136-I156 HydrophobicContact CG1-CG1 4.25Å; I136-I156 HydrophobicContact CG1-CG2 4.08Å; I136-I156 HydrophobicContact CG2-CG1 4.44Å; I136-L173 HydrophobicContact CD1-CD2 4.3Å; I136-L173 HydrophobicContact CG2-CD1 4.44Å
137D74.5Confident69.3Low54 Ų5460.9 Ų60.929%0.28929%0.294SS..EExtended strand (participates in β ladder)trans-96.7123.7172.7-65.1-81.2000108.1S60 K135 Y154 N155S60-D137 WeakPolarHBondContact CB-OD1 3.05Å; K135-D137 IonicContact NZ-OD1 3.38Å; K135-D137 PolarHBondContact NZ-OD1 2.72Å; K135-D137 IonicContact NZ-OD2 2.89Å; K135-D137 PolarHBondContact NZ-OD2 3.29Å; D137-Y154 CarbonylContact O-C 3.58Å; D137-Y154 VanDerWaalsContact O-CA 3.24Å; D137-Y154 WeakPolarHBondContact O-CA 3.32Å; D137-N155 PolarHBondContact N-O 3.2Å; D137-N155 PolarHBondContact O-N 3.25Å
138F74.4Confident68.7Low8 Ų861.4 Ų61.44%0.03530%0.298CS..EExtended strand (participates in β ladder)trans-102.7140.9-179.7-63.6-80.3000110.5I19 L43 I44 I49 E59 V61 I136 V152I19-F138 HydrophobicContact CD1-CD1 4.14Å; I19-F138 HydrophobicContact CD1-CE1 3.85Å; I19-F138 HydrophobicContact CG2-CE1 4.18Å; I19-F138 HydrophobicContact CG2-CZ 4.42Å; L43-F138 HydrophobicContact CB-CZ 4.4Å; L43-F138 HydrophobicContact CD1-CZ 3.99Å; I44-F138 HydrophobicContact CG2-CD2 4.21Å; I44-F138 HydrophobicContact CG2-CE1 4.25Å; I44-F138 HydrophobicContact CG2-CE2 3.82Å; I44-F138 HydrophobicContact CG2-CZ 3.83Å; I49-F138 HydrophobicContact CD1-CB 4.24Å; I49-F138 HydrophobicContact CD1-CD1 4.16Å; I49-F138 HydrophobicContact CD1-CG 4.25Å; E59-F138 PolarHBondContact O-N 3.3Å; V61-F138 HydrophobicContact CB-CE2 4.06Å; V61-F138 HydrophobicContact CG2-CD2 4.5Å; V61-F138 HydrophobicContact CG2-CE2 3.9Å; I136-F138 HydrophobicContact CB-CE2 4.05Å; I136-F138 HydrophobicContact CB-CZ 4.07Å; I136-F138 HydrophobicContact CG2-CD1 4.21Å; I136-F138 HydrophobicContact CG2-CD2 4.25Å; I136-F138 HydrophobicContact CG2-CE1 3.66Å; I136-F138 HydrophobicContact CG2-CE2 3.71Å; I136-F138 HydrophobicContact CG2-CG 4.48Å; I136-F138 HydrophobicContact CG2-CZ 3.39Å; F138-V152 HydrophobicContact CD1-CG1 4.24Å
139S68.7Low67.8Low44 Ų4465 Ų6531%0.30831%0.313SS..EExtended strand (participates in β ladder)trans-141.2147.9168.958.90000110.3V152 L153S139-V152 WeakPolarHBondContact O-CA 3.29Å; S139-L153 PolarHBondContact N-O 2.77Å; S139-L153 PolarHBondContact O-N 3.03Å; S139-L153 WeakPolarHBondContact OG-CB 3.21Å
140Y70.9Confident67Low17 Ų1759.3 Ų59.37%0.06729%0.289CS..EExtended strand (participates in β ladder)trans-116.2130.6179.4176.1-110.9000110.6I50 K53 E142 T151 V152 F205I50-Y140 HydrophobicContact CB-CE1 4.48Å; I50-Y140 HydrophobicContact CD1-CE1 4.46Å; I50-Y140 HydrophobicContact CD1-CE2 4.29Å; I50-Y140 HydrophobicContact CG1-CD1 3.99Å; I50-Y140 HydrophobicContact CG1-CD2 4.2Å; I50-Y140 HydrophobicContact CG1-CE1 3.79Å; I50-Y140 HydrophobicContact CG1-CE2 3.99Å; I50-Y140 HydrophobicContact CG1-CG 4.2Å; I50-Y140 HydrophobicContact CG2-CE1 4.37Å; K53-Y140 HydrophobicContact CB-CD1 4.05Å; K53-Y140 WeakPolarHBondContact CE-O 3.48Å; K53-Y140 HydrophobicContact CG-CD1 4Å; Y140-E142 HydrophobicContact CD1-CG 4.02Å; Y140-E142 HydrophobicContact CE1-CB 4.31Å; Y140-E142 HydrophobicContact CE1-CG 3.53Å; Y140-T151 WeakPolarHBondContact CA-O 3.05Å; Y140-T151 WeakPolarHBondContact CD2-O 3Å; Y140-V152 HydrophobicContact CD2-CG2 4.07Å; Y140-F205 AromaticContact CE2-CD1 3.92Å; Y140-F205 HydrophobicContact CE2-CD1 3.92Å; Y140-F205 AromaticContact CE2-CE1 3.57Å; Y140-F205 HydrophobicContact CE2-CE1 3.57Å; Y140-F205 AromaticContact CZ-CE1 3.91Å; Y140-F205 WeakPolarHBondContact OH-CE1 3.3Å
141V67.5Low66.1Low53 Ų5359 Ų5932%0.32129%0.287SS..EExtended strand (participates in β ladder)trans-104.1117.2171.9-1780000107.2G150 T151 L153V141-G150 CarbonylContact O-C 3.55Å; V141-G150 WeakPolarHBondContact O-CA 3.48Å; V141-T151 PolarHBondContact N-O 3.44Å; V141-T151 PolarHBondContact O-N 3.39Å; V141-L153 HydrophobicContact CG2-CD1 3.56Å; V141-L153 HydrophobicContact CG2-CG 4.02Å
142E68.3Low65.7Low74 Ų7456.6 Ų56.635%0.34628%0.275SS..  trans-67.4154.2178.4-73.5170.5-171.400111.6Y140Y140-E142 HydrophobicContact CD1-CG 4.02Å; Y140-E142 HydrophobicContact CE1-CB 4.31Å; Y140-E142 HydrophobicContact CE1-CG 3.53Å
143P64.3Low65.4Low26 Ų2656.9 Ų56.917%0.16928%0.278CS..  trans-53.6142.4166.4-18.627.5000111.4I5 Q147I5-P143 HydrophobicContact CD1-CB 4.34Å; P143-Q147 CarbonylContact C-O 3.47Å; P143-Q147 VanDerWaalsContact CA-O 3.25Å; P143-Q147 WeakPolarHBondContact CA-O 3.23Å
144S61.6Low65.2Low56 Ų5657.6 Ų57.639%0.39228%0.28SS..BIsolated β-bridgetrans-133.8173.6174.876.20000110.9K146 Q147S144-K146 PolarHBondContact O-N 2.8Å; S144-K146 VanDerWaalsContact O-N 3.1Å; S144-K146 PolarHBondContact OG-N 2.04Å; S144-Q147 PolarHBondContact N-O 3.28Å; S144-Q147 CarbonylContact O-C 3.18Å; S144-Q147 PolarHBondContact O-N 3.04Å; S144-Q147 PolarHBondContact OG-N 3.32Å
145K65.9Low64.9Low211 Ų21159.4 Ų59.492%0.91729%0.29SS*.THydrogen-bonded Turntrans-56.2-28174.2-67.1-174.7180-179.20113.4
146K61Low64.5Low205 Ų20558.3 Ų58.389%0.89129%0.286SS*.THydrogen-bonded Turntrans-92.6-15178.1-64.8-174.9178.8-177.70112.9S144S144-K146 PolarHBondContact O-N 2.8Å; S144-K146 VanDerWaalsContact O-N 3.1Å; S144-K146 PolarHBondContact OG-N 2.04Å
147Q52Low64.2Low68 Ų6860.8 Ų60.832%0.31830%0.301SS..BIsolated β-bridgetrans-139.295.8-173.1-171.2-173.7-28.800109.4P143 S144 F149 T151P143-Q147 CarbonylContact C-O 3.47Å; P143-Q147 VanDerWaalsContact CA-O 3.25Å; P143-Q147 WeakPolarHBondContact CA-O 3.23Å; S144-Q147 PolarHBondContact N-O 3.28Å; S144-Q147 CarbonylContact O-C 3.18Å; S144-Q147 PolarHBondContact O-N 3.04Å; S144-Q147 PolarHBondContact OG-N 3.32Å; Q147-F149 WeakPolarHBondContact CG-O 3.44Å; Q147-F149 PolarHBondContact NE2-O 2.86Å; Q147-F149 PolarHBondContact O-N 3.46Å; Q147-F149 VanDerWaalsContact O-N 3.11Å; Q147-T151 PolarHBondContact NE2-OG1 2.85Å
148H52.5Low63.8Low144 Ų14465.5 Ų65.567%0.66732%0.315SS*.SBendtrans-66.3-16.3-172.5-61.7-65.8000114.8
149F55.4Low63.3Low109 Ų10966.6 Ų66.648%0.47832%0.322SS..SBendtrans-118.7141.6-175.3-63-65.8000109.9Q147 P204Q147-F149 WeakPolarHBondContact CG-O 3.44Å; Q147-F149 PolarHBondContact NE2-O 2.86Å; Q147-F149 PolarHBondContact O-N 3.46Å; Q147-F149 VanDerWaalsContact O-N 3.11Å; F149-P204 WeakPolarHBondContact CB-O 3.39Å; F149-P204 HydrophobicContact CD1-CB 3.94Å; F149-P204 WeakPolarHBondContact CD1-O 3.12Å; F149-P204 HydrophobicContact CE1-CB 4.39Å
150G59.5Low62.9Low1 Ų170.1 Ų70.11%0.0134%0.342CS..EExtended strand (participates in β ladder)trans-67.9165.6171.200000110V141 P204 F205V141-G150 CarbonylContact O-C 3.55Å; V141-G150 WeakPolarHBondContact O-CA 3.48Å; G150-P204 PolarHBondContact N-O 2.79Å; G150-F205 WeakPolarHBondContact O-CD1 3.24Å
151T61.6Low62.4Low16 Ų1672 Ų7210%0.09836%0.358CS..EExtended strand (participates in β ladder)trans-139.6128.3177.4-68.80000109.5Y140 V141 Q147 L153 R206 N208Y140-T151 WeakPolarHBondContact CA-O 3.05Å; Y140-T151 WeakPolarHBondContact CD2-O 3Å; V141-T151 PolarHBondContact N-O 3.44Å; V141-T151 PolarHBondContact O-N 3.39Å; Q147-T151 PolarHBondContact NE2-OG1 2.85Å; T151-L153 HydrophobicContact CG2-CD2 3.55Å; T151-L153 HydrophobicContact CG2-CG 4.12Å; T151-R206 WeakPolarHBondContact CG2-O 3.26Å; T151-N208 HydrophobicContact CG2-CB 3.94Å
152V64.8Low61.7Low4 Ų477.1 Ų77.12%0.02438%0.383CS..EExtended strand (participates in β ladder)trans-88.6116165.6-179.40000107.1I19 L46 I49 F138 S139 Y140 Y175 N208I19-V152 HydrophobicContact CD1-CG1 4.16Å; L46-V152 HydrophobicContact CD1-CG2 3.41Å; L46-V152 VanDerWaalsContact CD1-CG2 3.41Å; I49-V152 HydrophobicContact CD1-CG1 4.01Å; I49-V152 HydrophobicContact CD1-CG2 4.48Å; F138-V152 HydrophobicContact CD1-CG1 4.24Å; S139-V152 WeakPolarHBondContact O-CA 3.29Å; Y140-V152 HydrophobicContact CD2-CG2 4.07Å; V152-Y175 HydrophobicContact CB-CE1 4.29Å; V152-Y175 HydrophobicContact CG1-CE1 4.36Å; V152-N208 PolarHBondContact O-N 2.86Å
153L65.7Low60.6Low30 Ų3084.2 Ų84.216%0.15741%0.407CS..EExtended strand (participates in β ladder)trans-94.4139.2169.2-56.1176.6000107.8S139 V141 T151 N208 L210S139-L153 PolarHBondContact N-O 2.77Å; S139-L153 PolarHBondContact O-N 3.03Å; S139-L153 WeakPolarHBondContact OG-CB 3.21Å; V141-L153 HydrophobicContact CG2-CD1 3.56Å; V141-L153 HydrophobicContact CG2-CG 4.02Å; T151-L153 HydrophobicContact CG2-CD2 3.55Å; T151-L153 HydrophobicContact CG2-CG 4.12Å; L153-N208 HydrophobicContact CD2-CB 3.74Å; L153-L210 HydrophobicContact CB-CD1 4.08Å; L153-L210 HydrophobicContact CB-CG 4.45Å; L153-L210 HydrophobicContact CD1-CD1 4.23Å; L153-L210 HydrophobicContact CD2-CD2 4.27Å; L153-L210 HydrophobicContact CD2-CG 4.41Å
154Y66.1Low59.7Low19 Ų1991.2 Ų91.28%0.07543%0.431CS..EExtended strand (participates in β ladder)trans-134.3144.7173.861.7-88000109.9D137 I156 L173 Y175 N209D137-Y154 CarbonylContact O-C 3.58Å; D137-Y154 VanDerWaalsContact O-CA 3.24Å; D137-Y154 WeakPolarHBondContact O-CA 3.32Å; Y154-I156 HydrophobicContact CD2-CD1 4.13Å; Y154-I156 HydrophobicContact CD2-CG1 3.74Å; Y154-I156 HydrophobicContact CE2-CD1 3.95Å; Y154-I156 HydrophobicContact CE2-CG1 4.03Å; Y154-L173 HydrophobicContact CD1-CD1 4.22Å; Y154-L173 HydrophobicContact CD2-CD1 3.25Å; Y154-L173 HydrophobicContact CE1-CD1 4.19Å; Y154-L173 HydrophobicContact CE2-CB 4.46Å; Y154-L173 HydrophobicContact CE2-CD1 3.25Å; Y154-L173 HydrophobicContact CE2-CG 4.4Å; Y154-L173 HydrophobicContact CG-CD1 3.74Å; Y154-Y175 WeakPolarHBondContact CD1-OH 3.4Å; Y154-Y175 HydrophobicContact CE1-CE2 4.19Å; Y154-Y175 WeakPolarHBondContact CE1-OH 3.1Å; Y154-N209 HydrophobicContact CE1-CB 4.25Å; Y154-N209 HydrophobicContact CE2-CB 3.91Å; Y154-N209 WeakPolarHBondContact CE2-ND2 3.29Å; Y154-N209 WeakPolarHBondContact CE2-OD1 3.43Å; Y154-N209 WeakPolarHBondContact OH-CB 3.41Å; Y154-N209 PolarHBondContact OH-ND2 3.39Å
155N63.5Low58.8Low44 Ų4498.9 Ų98.924%0.23546%0.457CS..EExtended strand (participates in β ladder)trans-117.3128.4168.4-175.2-25.4000108.4I136 D137 E211I136-N155 CarbonylContact C-O 3.53Å; I136-N155 VanDerWaalsContact CA-O 3.28Å; I136-N155 WeakPolarHBondContact CA-O 3.46Å; D137-N155 PolarHBondContact N-O 3.2Å; D137-N155 PolarHBondContact O-N 3.25Å; N155-E211 VanDerWaalsContact CG-OE2 3.32Å; N155-E211 PolarHBondContact ND2-OE2 2.86Å; N155-E211 PolarHBondContact OD1-OE2 2.78Å; N155-E211 VanDerWaalsContact OD1-OE2 3.07Å
156I64.8Low58Low40 Ų4090.4 Ų90.421%0.20542%0.424CS..EExtended strand (participates in β ladder)trans-106.4118.6176-43.5-178.8000110.4I134 K135 I136 Y154 L171 L173I134-I156 HydrophobicContact CB-CG2 4.27Å; K135-I156 CarbonylContact O-C 3.6Å; K135-I156 WeakPolarHBondContact O-CA 3.29Å; I136-I156 HydrophobicContact CG1-CG1 4.25Å; I136-I156 HydrophobicContact CG1-CG2 4.08Å; I136-I156 HydrophobicContact CG2-CG1 4.44Å; Y154-I156 HydrophobicContact CD2-CD1 4.13Å; Y154-I156 HydrophobicContact CD2-CG1 3.74Å; Y154-I156 HydrophobicContact CE2-CD1 3.95Å; Y154-I156 HydrophobicContact CE2-CG1 4.03Å; I156-L171 HydrophobicContact CD1-CB 4.22Å; I156-L171 HydrophobicContact CD1-CD1 4.21Å; I156-L171 HydrophobicContact CG2-CD1 3.56Å; I156-L173 HydrophobicContact CD1-CD1 3.61Å; I156-L173 HydrophobicContact CD1-CG 4.25Å; I156-L173 HydrophobicContact CG1-CD1 4.11Å
157T65.1Low57.3Low53 Ų5386.9 Ų86.933%0.32541%0.41SS..EExtended strand (participates in β ladder)trans-111.7142.4173.755.20000111.1I134 K135I134-T157 CarbonylContact C-O 3.57Å; I134-T157 WeakPolarHBondContact CA-O 3.34Å; K135-T157 PolarHBondContact N-O 2.9Å; K135-T157 PolarHBondContact O-N 2.98Å; K135-T157 PolarHBondContact O-OG1 3.14Å
158R65.4Low56.9Low154 Ų15490.3 Ų90.358%0.58143%0.426SS*.EExtended strand (participates in β ladder)trans-76.7135.1176.9-64178.9-178.5-176.1-1.4109.8E168R158-E168 IonicContact CZ-OE1 3.46Å; R158-E168 IonicContact NH1-OE1 2.77Å; R158-E168 PolarHBondContact NH1-OE1 3.29Å; R158-E168 IonicContact NH2-OE1 2.91Å; R158-E168 PolarHBondContact NH2-OE1 3.4Å
159V65.3Low56.5Low30 Ų3084.7 Ų84.718%0.18240%0.4CS..  trans-84.3115.4168.8-178.30000108.2T62 K64 L130 G133 K135T62-V159 HydrophobicContact CG2-CG2 3.86Å; K64-V159 HydrophobicContact CD-CG1 4.25Å; L130-V159 HydrophobicContact CD2-CG1 4.12Å; G133-V159 PolarHBondContact O-N 2.85Å; K135-V159 HydrophobicContact CB-CG2 4.27Å
160T60.1Low56.1Low118 Ų11887.7 Ų87.772%0.72442%0.416SS*.  trans-91.1148.2177.156.20000110.9
161S60Low55.5Low57 Ų5789.6 Ų89.640%0.39943%0.425SS..  trans-119.8145.2166.2172.40000109R163S161-R163 PolarHBondContact O-N 3.28Å
162N52.8Low54.9Low160 Ų16092.1 Ų92.186%0.85644%0.435SS*.THydrogen-bonded Turntrans-51.1-8.9-153.1-77.3-7.5000119.3
163R46.2Very low53.9Low223 Ų22392.7 Ų92.784%0.84244%0.438SS*.THydrogen-bonded Turntrans-152.75.8-179.2-65.7-166.9-152.9-174.58.5118.4S161S161-R163 PolarHBondContact O-N 3.28Å
164Y44.9Very low53Low174 Ų17492.2 Ų92.268%0.68243%0.434SS*.SBendtrans-131.1139.6-176.3-65.5-77.3000112.5V166Y164-V166 VanDerWaalsContact C-N 3.35Å; Y164-V166 PolarHBondContact O-N 2.87Å
165K43.1Very low51.8Low216 Ų21693.7 Ų93.794%0.93944%0.44SS*.  trans-57.9100.2164.9-81.4-174.1176.2-176.50107.9Q167K165-Q167 PolarHBondContact O-N 2.84Å
166V48Very low50.7Low34 Ų3493 Ų9321%0.20644%0.435CS..PPolyproline II helixtrans-56.5126.9161.91610000106.4I131 K132 Y164 E168I131-V166 VanDerWaalsContact O-CG1 3.31Å; I131-V166 WeakPolarHBondContact O-CG1 3.43Å; K132-V166 HydrophobicContact CB-CG1 4.32Å; K132-V166 HydrophobicContact CG-CG1 4.44Å; Y164-V166 VanDerWaalsContact C-N 3.35Å; Y164-V166 PolarHBondContact O-N 2.87Å; V166-E168 PolarHBondContact O-N 2.85Å
167Q46.6Very low49.5Very low130 Ų13093.8 Ų93.861%0.60744%0.438SS*.PPolyproline II helixtrans-49.4136176.8-110.7-178.3-0.400109.3K132 K165 H169K132-Q167 VanDerWaalsContact CE-OE1 3.23Å; K132-Q167 VanDerWaalsContact NZ-OE1 3.14Å; K165-Q167 PolarHBondContact O-N 2.84Å; Q167-H169 PolarHBondContact O-N 2.77Å
168E44.4Very low48Very low141 Ų14193 Ų9366%0.65943%0.432SS*.PPolyproline II helixtrans-59.7126.4173-58.1-155.9123.400108.7R158 V166R158-E168 IonicContact CZ-OE1 3.46Å; R158-E168 IonicContact NH1-OE1 2.77Å; R158-E168 PolarHBondContact NH1-OE1 3.29Å; R158-E168 IonicContact NH2-OE1 2.91Å; R158-E168 PolarHBondContact NH2-OE1 3.4Å; V166-E168 PolarHBondContact O-N 2.85Å
169H44.1Very low46.4Very low25 Ų2589.1 Ų89.112%0.11643%0.425CS..  trans-103.7112.2168.3-152.5-0.8000105.5D23 T25 Q167 L171D23-H169 IonicContact OD1-CE1 2.69Å; D23-H169 PolarHBondContact OD1-CE1 3.24Å; D23-H169 IonicContact OD1-NE2 2.69Å; T25-H169 WeakPolarHBondContact CG2-CE1 3.44Å; Q167-H169 PolarHBondContact O-N 2.77Å; H169-L171 HydrophobicContact CB-CD2 4.05Å; H169-L171 HydrophobicContact CB-CG 4.31Å; H169-L171 PolarHBondContact O-N 2.79Å
170E46.3Very low44.5Very low173 Ų17393.3 Ų93.381%0.80845%0.445SS*.  trans-67.2113.1164.2-165.5-179.6178.100106.5
171L47.6Very low42.8Very low41 Ų4192.1 Ų92.122%0.21544%0.438CS..  trans-103.8117.5-176.2-61.7163.8000107.7L21 I134 I156 H169L21-L171 HydrophobicContact CD1-CB 4.09Å; L21-L171 HydrophobicContact CD1-CD2 3.77Å; L21-L171 HydrophobicContact CD1-CG 4.46Å; L21-L171 HydrophobicContact CD2-CD2 3.92Å; L21-L171 HydrophobicContact CG-CD2 4.28Å; I134-L171 HydrophobicContact CB-CD1 4.17Å; I134-L171 HydrophobicContact CD1-CD1 3.96Å; I134-L171 HydrophobicContact CD1-CD2 3.78Å; I134-L171 HydrophobicContact CG2-CD1 3.52Å; I134-L171 HydrophobicContact CG2-CD2 4.2Å; I134-L171 HydrophobicContact CG2-CG 4.44Å; I156-L171 HydrophobicContact CD1-CB 4.22Å; I156-L171 HydrophobicContact CD1-CD1 4.21Å; I156-L171 HydrophobicContact CG2-CD1 3.56Å; H169-L171 HydrophobicContact CB-CD2 4.05Å; H169-L171 HydrophobicContact CB-CG 4.31Å; H169-L171 PolarHBondContact O-N 2.79Å
172K48.5Very low41Very low69 Ų6995.6 Ų95.630%0.345%0.447SS..EExtended strand (participates in β ladder)trans-108.799.5168.6-162.9168.7-174.6171.60107.6E22 K174 T218E22-K172 HydrophobicContact CB-CB 4.37Å; E22-K172 VanDerWaalsContact CB-O 3.29Å; E22-K172 WeakPolarHBondContact CB-O 3.21Å; E22-K172 PolarHBondContact N-O 3.32Å; K172-K174 HydrophobicContact CG-CG 4.43Å; K172-K174 PolarHBondContact O-N 3.44Å; K172-T218 PolarHBondContact NZ-O 2.68Å
173L44Very low39.6Very low16 Ų1696.9 Ų96.98%0.08445%0.446CS..EExtended strand (participates in β ladder)trans-67.3130168.6-83.7165.2000108.3I19 L21 L43 I136 Y154 I156I19-L173 HydrophobicContact CG2-CD2 4.04Å; L21-L173 HydrophobicContact CB-CD2 4.47Å; L21-L173 HydrophobicContact CD1-CD2 4.03Å; L21-L173 HydrophobicContact CD1-CG 4.16Å; L43-L173 HydrophobicContact CD1-CD2 3.55Å; I136-L173 HydrophobicContact CD1-CD2 4.3Å; I136-L173 HydrophobicContact CG2-CD1 4.44Å; Y154-L173 HydrophobicContact CD1-CD1 4.22Å; Y154-L173 HydrophobicContact CD2-CD1 3.25Å; Y154-L173 HydrophobicContact CE1-CD1 4.19Å; Y154-L173 HydrophobicContact CE2-CB 4.46Å; Y154-L173 HydrophobicContact CE2-CD1 3.25Å; Y154-L173 HydrophobicContact CE2-CG 4.4Å; Y154-L173 HydrophobicContact CG-CD1 3.74Å; I156-L173 HydrophobicContact CD1-CD1 3.61Å; I156-L173 HydrophobicContact CD1-CG 4.25Å; I156-L173 HydrophobicContact CG1-CD1 4.11Å
174K46.2Very low38.5Very low19 Ų1990.4 Ų90.48%0.08344%0.435CS..EExtended strand (participates in β ladder)trans-122.9145170.8-58.3-159-165.1141.60109.4F20 E22 W40 K172 F176 Y220F20-K174 PolarHBondContact N-O 2.81Å; F20-K174 PolarHBondContact O-N 2.98Å; E22-K174 IonicContact OE1-NZ 2.82Å; E22-K174 PolarHBondContact OE1-NZ 3.05Å; E22-K174 WeakPolarHBondContact OE2-CE 3.3Å; E22-K174 IonicContact OE2-NZ 3.5Å; E22-K174 PolarHBondContact OE2-NZ 3.38Å; W40-K174 HydrophobicContact CH2-CB 3.9Å; W40-K174 HydrophobicContact CH2-CD 3.22Å; W40-K174 VanDerWaalsContact CH2-CE 3.46Å; W40-K174 HydrophobicContact CH2-CG 3.54Å; W40-K174 VanDerWaalsContact CH2-NZ 3.27Å; W40-K174 HydrophobicContact CZ2-CD 4.09Å; W40-K174 HydrophobicContact CZ3-CB 3.57Å; W40-K174 HydrophobicContact CZ3-CD 3.86Å; W40-K174 HydrophobicContact CZ3-CG 3.63Å; K172-K174 HydrophobicContact CG-CG 4.43Å; K172-K174 PolarHBondContact O-N 3.44Å; K174-F176 HydrophobicContact CB-CE1 4.13Å; K174-F176 HydrophobicContact CB-CE2 3.9Å; K174-F176 HydrophobicContact CB-CZ 3.56Å; K174-F176 HydrophobicContact CD-CZ 4.11Å; K174-F176 HydrophobicContact CG-CZ 4.41Å; K174-Y220 HydrophobicContact CD-CE1 4.44Å
175Y41Very low37.5Very low50 Ų5085.9 Ų85.920%0.19643%0.429CS..EExtended strand (participates in β ladder)trans-105.7135.8178.3-64.3-100.6000107I19 V152 Y154I19-Y175 HydrophobicContact CD1-CD1 4.12Å; I19-Y175 HydrophobicContact CD1-CE1 3.56Å; I19-Y175 HydrophobicContact CG1-CD1 3.84Å; I19-Y175 HydrophobicContact CG1-CE1 3.81Å; I19-Y175 HydrophobicContact CG2-CE1 4.33Å; V152-Y175 HydrophobicContact CB-CE1 4.29Å; V152-Y175 HydrophobicContact CG1-CE1 4.36Å; Y154-Y175 WeakPolarHBondContact CD1-OH 3.4Å; Y154-Y175 HydrophobicContact CE1-CE2 4.19Å; Y154-Y175 WeakPolarHBondContact CE1-OH 3.1Å
176F40.7Very low36.6Very low29 Ų2984.3 Ų84.313%0.12742%0.422CS..EExtended strand (participates in β ladder)trans-129.2124.5174.8-57-62.5000108.3E18 F20 W40 K174 N178 L225E18-F176 PolarHBondContact N-O 2.94Å; E18-F176 PolarHBondContact O-N 2.98Å; E18-F176 VanDerWaalsContact O-O 3.12Å; F20-F176 HydrophobicContact CB-CD2 4.06Å; F20-F176 HydrophobicContact CB-CE2 3.97Å; F20-F176 HydrophobicContact CD2-CB 4.33Å; F20-F176 AromaticContact CD2-CD2 3.37Å; F20-F176 HydrophobicContact CD2-CD2 3.37Å; F20-F176 HydrophobicContact CD2-CE2 4.14Å; F20-F176 HydrophobicContact CD2-CG 4.32Å; F20-F176 HydrophobicContact CE2-CB 4.18Å; F20-F176 AromaticContact CE2-CD2 3.86Å; F20-F176 HydrophobicContact CE2-CD2 3.86Å; F20-F176 AromaticContact CG-CD2 3.91Å; F20-F176 HydrophobicContact CG-CD2 3.91Å; F20-F176 HydrophobicContact CG-CE2 4.24Å; W40-F176 AromaticContact CD2-CE2 3.88Å; W40-F176 HydrophobicContact CD2-CE2 3.88Å; W40-F176 HydrophobicContact CD2-CZ 4.18Å; W40-F176 AromaticContact CE3-CE2 3.57Å; W40-F176 HydrophobicContact CE3-CE2 3.57Å; W40-F176 AromaticContact CE3-CZ 3.99Å; W40-F176 HydrophobicContact CE3-CZ 3.99Å; W40-F176 HydrophobicContact CH2-CE2 4.27Å; W40-F176 AromaticContact CH2-CZ 3.85Å; W40-F176 HydrophobicContact CH2-CZ 3.85Å; W40-F176 HydrophobicContact CZ2-CE2 4.48Å; W40-F176 AromaticContact CZ2-CZ 3.97Å; W40-F176 HydrophobicContact CZ2-CZ 3.97Å; W40-F176 AromaticContact CZ3-CE2 3.76Å; W40-F176 HydrophobicContact CZ3-CE2 3.76Å; W40-F176 AromaticContact CZ3-CZ 3.8Å; W40-F176 HydrophobicContact CZ3-CZ 3.8Å; K174-F176 HydrophobicContact CB-CE1 4.13Å; K174-F176 HydrophobicContact CB-CE2 3.9Å; K174-F176 HydrophobicContact CB-CZ 3.56Å; K174-F176 HydrophobicContact CD-CZ 4.11Å; K174-F176 HydrophobicContact CG-CZ 4.41Å; F176-N178 PolarHBondContact O-N 3.22Å; F176-L225 HydrophobicContact CB-CD1 3.77Å; F176-L225 HydrophobicContact CD1-CD1 3.22Å; F176-L225 HydrophobicContact CD1-CD2 4.22Å; F176-L225 HydrophobicContact CD1-CG 4.22Å; F176-L225 HydrophobicContact CD2-CD1 4.02Å; F176-L225 HydrophobicContact CD2-CD2 3.81Å; F176-L225 HydrophobicContact CE1-CD1 3.7Å; F176-L225 HydrophobicContact CE1-CD2 4.06Å; F176-L225 HydrophobicContact CE1-CG 4.26Å; F176-L225 HydrophobicContact CE2-CD1 4.47Å; F176-L225 HydrophobicContact CE2-CD2 3.72Å; F176-L225 HydrophobicContact CG-CD1 3.39Å; F176-L225 HydrophobicContact CG-CD2 4.08Å; F176-L225 HydrophobicContact CG-CG 4.36Å; F176-L225 HydrophobicContact CZ-CD1 4.31Å; F176-L225 HydrophobicContact CZ-CD2 3.83Å
177Q39.6Very low35.6Very low58 Ų5893.4 Ų93.427%0.27146%0.458SS..EExtended strand (participates in β ladder)trans-63.8126.2156.4-168.8171.2-200105.8V17 T179V17-Q177 HydrophobicContact CG2-CB 4.33Å; V17-Q177 HydrophobicContact CG2-CG 4.23Å; Q177-T179 HydrophobicContact CG-CG2 4.46Å; Q177-T179 PolarHBondContact O-N 2.75Å; Q177-T179 PolarHBondContact O-OG1 3.25Å
178N34.2Very low34.8Very low37 Ų3790.8 Ų90.820%0.19846%0.459CS..  trans-67.979.1169.1-159.38.3000105.1D16 E18 F176 I180D16-N178 HydrophobicContact CB-CB 4.1Å; D16-N178 WeakPolarHBondContact O-CA 3.2Å; D16-N178 WeakPolarHBondContact O-CB 3.45Å; D16-N178 PolarHBondContact O-N 2.62Å; E18-N178 HydrophobicContact CG-CB 4.3Å; F176-N178 PolarHBondContact O-N 3.22Å; N178-I180 PolarHBondContact O-N 2.79Å
179T30.4Very low34Very low72 Ų7289.9 Ų89.944%0.44247%0.468SS..  trans-70.379.7174.219.80000106.7Q177 V181Q177-T179 HydrophobicContact CG-CG2 4.46Å; Q177-T179 PolarHBondContact O-N 2.75Å; Q177-T179 PolarHBondContact O-OG1 3.25Å; T179-V181 HydrophobicContact CG2-CB 4.37Å; T179-V181 HydrophobicContact CG2-CG2 3.81Å; T179-V181 PolarHBondContact O-N 2.91Å
180I25.9Very low33.1Very low117 Ų11791.8 Ų91.860%0.650%0.495SS*.  trans-70.246.6143.6-44176.6000107.2N178 H182N178-I180 PolarHBondContact O-N 2.79Å; I180-H182 PolarHBondContact O-N 2.98Å
181V24.3Very low32.1Very low93 Ų9391.8 Ų91.856%0.56450%0.499SS*.  trans-71.691.2152.4172.80000102.9T179 F183T179-V181 HydrophobicContact CG2-CB 4.37Å; T179-V181 HydrophobicContact CG2-CG2 3.81Å; T179-V181 PolarHBondContact O-N 2.91Å; V181-F183 HydrophobicContact CG1-CD2 4.47Å; V181-F183 PolarHBondContact O-N 2.71Å
182H21.8Very low31Very low130 Ų13099.2 Ų99.260%0.60253%0.533SS*.  trans-28.180.6156-102-88.8000111.7I180 S184 S185I180-H182 PolarHBondContact O-N 2.98Å; H182-S184 PolarHBondContact ND1-OG 2.82Å; H182-S184 PolarHBondContact O-N 2.95Å; H182-S185 PolarHBondContact O-N 2.79Å; H182-S185 PolarHBondContact O-OG 2.96Å
183F23.3Very low29.8Very low188 Ų18899.1 Ų99.183%0.82555%0.551SS**THydrogen-bonded Turntrans-74.633.5155.5-97.7-75.9000110.6V181V181-F183 HydrophobicContact CG1-CD2 4.47Å; V181-F183 PolarHBondContact O-N 2.71Å
184S23.3Very low28.9Very low87 Ų87105.4 Ų105.461%0.60859%0.585SS**THydrogen-bonded Turntrans-83.4-1.5152.570.70000111.5H182 K186H182-S184 PolarHBondContact ND1-OG 2.82Å; H182-S184 PolarHBondContact O-N 2.95Å; S184-K186 PolarHBondContact O-N 2.85Å
185S23.8Very low27.8Very low79 Ų79111.5 Ų111.555%0.55261%0.614SS**SBendtrans-75.183.3168.654.80000109.7H182H182-S185 PolarHBondContact O-N 2.79Å; H182-S185 PolarHBondContact O-OG 2.96Å
186K25.4Very low27.2Very low183 Ų183116.9 Ų116.980%0.79665%0.646SS**  trans43.3113.4149.2-65.4176.3177.2177.70115.2S184 A188S184-K186 PolarHBondContact O-N 2.85Å; K186-A188 HydrophobicContact CB-CB 4.43Å; K186-A188 PolarHBondContact O-N 2.81Å
187K25.7Very low26.5Very low224 Ų224121.4 Ų121.497%0.97467%0.667SS**  trans-47.478.1136-83178.3171176.80109
188A29.5Very low26Very low75 Ų75125.1 Ų125.162%0.6269%0.689SS**  trans-90.897.715900000103.3K186 G190K186-A188 HydrophobicContact CB-CB 4.43Å; K186-A188 PolarHBondContact O-N 2.81Å; A188-G190 PolarHBondContact O-N 3.33Å; A188-G190 VanDerWaalsContact O-N 3.13Å
189S29.2Very low25.9Very low122 Ų122129 Ų12985%0.85371%0.706SS**SBendtrans-43.9115.9168.948.70000110.3
190G25.5Very low26.1Very low65 Ų65134.5 Ų134.567%0.6772%0.719SS**  trans94.592167.500000113.8A188A188-G190 PolarHBondContact O-N 3.33Å; A188-G190 VanDerWaalsContact O-N 3.13Å
191L24.7Very low26.4Very low174 Ų174132.9 Ų132.991%0.91172%0.718SS**  trans-168.5113.3138.8-98.7147.6000108.2G193L191-G193 VanDerWaalsContact C-N 3.31Å; L191-G193 PolarHBondContact O-N 3.22Å
192Q24.9Very low26.8Very low196 Ų196132.4 Ų132.492%0.91672%0.719SS**  trans-61.190.2166.7-80.6150.4-52.600109.1N194Q192-N194 PolarHBondContact O-N 2.74Å
193G23.1Very low27.5Very low67 Ų67127.2 Ų127.269%0.69170%0.701SS**  trans-85.780.5166.400000109.8L191 H195L191-G193 VanDerWaalsContact C-N 3.31Å; L191-G193 PolarHBondContact O-N 3.22Å; G193-H195 VanDerWaalsContact C-N 3.32Å; G193-H195 PolarHBondContact O-N 2.9Å
194N23.7Very low28.2Very low149 Ų149120 Ų12080%0.79767%0.673SS**  trans-63.891.4163.1-102.5-2.1000108.5Q192Q192-N194 PolarHBondContact O-N 2.74Å
195H24.1Very low28.9Very low146 Ų146117.5 Ų117.568%0.67665%0.651SS**  trans-141.996.8159.3-79.2-62.3000108.4G193 H197G193-H195 VanDerWaalsContact C-N 3.32Å; G193-H195 PolarHBondContact O-N 2.9Å; H195-H197 AromaticContact CG-CD2 3.99Å; H195-H197 AromaticContact CG-NE2 3.94Å; H195-H197 AromaticContact ND1-NE2 3.71Å; H195-H197 PolarHBondContact O-N 3.46Å
196D28.3Very low29.7Very low164 Ų164123 Ų12388%0.87766%0.66SS**  trans-61.450.4159.5-72.2-43.6000110.8D198D196-D198 PolarHBondContact O-N 2.91Å
197H25.8Very low30.5Very low123 Ų123117.1 Ų117.157%0.56964%0.641SS**  trans-74.3116.1161.9-72.1-48.9000105.7H195 E199H195-H197 AromaticContact CG-CD2 3.99Å; H195-H197 AromaticContact CG-NE2 3.94Å; H195-H197 AromaticContact ND1-NE2 3.71Å; H195-H197 PolarHBondContact O-N 3.46Å; H197-E199 HydrophobicContact CB-CG 3.6Å; H197-E199 PolarHBondContact O-N 3.23Å
198D30Very low31.2Very low136 Ų136111 Ų11173%0.72762%0.619SS**  trans-58.755.5161.3-71.2-46.8000110.1D196 W200 S201D196-D198 PolarHBondContact O-N 2.91Å; D198-W200 PolarHBondContact O-N 3.47Å; D198-S201 PolarHBondContact O-N 3.37Å; D198-S201 VanDerWaalsContact O-N 3.13Å; D198-S201 PolarHBondContact O-OG 2.93Å
199E30.5Very low31.8Very low120 Ų120109.9 Ų109.956%0.56160%0.603SS**THydrogen-bonded Turntrans-57.7-8.4-168.6-77.2-174.6159.100113H197 S202H197-E199 HydrophobicContact CB-CG 3.6Å; H197-E199 PolarHBondContact O-N 3.23Å; E199-S202 PolarHBondContact O-OG 3.23Å; E199-S202 VanDerWaalsContact O-OG 3.06Å
200W36.3Very low32.1Very low186 Ų186109.1 Ų109.171%0.70559%0.588SS**THydrogen-bonded Turntrans-100.3-1-170.2-61.260.8000111.8D198 L225D198-W200 PolarHBondContact O-N 3.47Å; W200-L225 HydrophobicContact CZ3-CD1 3.82Å; W200-L225 HydrophobicContact CZ3-CG 4.5Å
201S30.9Very low32.5Very low84 Ų84111.9 Ų111.959%0.58758%0.584SS**SBendtrans-121.75.317262.30000113.4D198D198-S201 PolarHBondContact O-N 3.37Å; D198-S201 VanDerWaalsContact O-N 3.13Å; D198-S201 PolarHBondContact O-OG 2.93Å
202S33.4Very low32.7Very low83 Ų83109.3 Ų109.358%0.5858%0.575SS**  trans-90.52.4-17364.80000114.7E199E199-S202 PolarHBondContact O-OG 3.23Å; E199-S202 VanDerWaalsContact O-OG 3.06Å
203G36.4Very low32.7Very low21 Ų21107 Ų10722%0.21657%0.569CS.*SBendtrans-52.6149.2164.700000109.6F205G203-F205 PolarHBondContact O-N 2.72Å
204P37.6Very low32.9Very low37 Ų37110 Ų11024%0.2457%0.569CS.*SBendtrans-7225.5-176.228.6-31.7000112.9I14 F149 G150I14-P204 HydrophobicContact CG1-CG 4.39Å; F149-P204 WeakPolarHBondContact CB-O 3.39Å; F149-P204 HydrophobicContact CD1-CB 3.94Å; F149-P204 WeakPolarHBondContact CD1-O 3.12Å; F149-P204 HydrophobicContact CE1-CB 4.39Å; G150-P204 PolarHBondContact N-O 2.79Å
205F38.4Very low33Very low33 Ų33111.8 Ų111.815%0.14557%0.573CS.*EExtended strand (participates in β ladder)trans-135.9132.7-175-56.2-72.7000109.9I14 L46 I50 Y140 G150 G203I14-F205 HydrophobicContact CB-CE2 4.35Å; I14-F205 HydrophobicContact CD1-CE2 4.3Å; I14-F205 HydrophobicContact CD1-CZ 3.98Å; I14-F205 HydrophobicContact CG1-CE2 3.92Å; I14-F205 HydrophobicContact CG1-CZ 4.11Å; I14-F205 HydrophobicContact CG2-CE2 3.88Å; I14-F205 HydrophobicContact CG2-CZ 3.94Å; L46-F205 HydrophobicContact CD2-CD2 3.35Å; L46-F205 HydrophobicContact CD2-CE2 3.26Å; L46-F205 HydrophobicContact CD2-CG 4.01Å; L46-F205 HydrophobicContact CD2-CZ 3.92Å; I50-F205 HydrophobicContact CD1-CZ 4.14Å; Y140-F205 AromaticContact CE2-CD1 3.92Å; Y140-F205 HydrophobicContact CE2-CD1 3.92Å; Y140-F205 AromaticContact CE2-CE1 3.57Å; Y140-F205 HydrophobicContact CE2-CE1 3.57Å; Y140-F205 AromaticContact CZ-CE1 3.91Å; Y140-F205 WeakPolarHBondContact OH-CE1 3.3Å; G150-F205 WeakPolarHBondContact O-CD1 3.24Å; G203-F205 PolarHBondContact O-N 2.72Å
206R41.5Very low33.2Very low196 Ų196112.5 Ų112.574%0.7458%0.576SS**EExtended strand (participates in β ladder)trans-105.2135.5165.3-65.7-171.2177.6-149.4-1.6108.3T151T151-R206 WeakPolarHBondContact CG2-O 3.26Å
207S42Very low32.9Very low59 Ų59115.4 Ų115.441%0.41358%0.577SS.*EExtended strand (participates in β ladder)trans-74.4133.4170.164.30000109.5
208N39.5Very low32.7Very low96 Ų96115.1 Ų115.151%0.51358%0.584SS.*EExtended strand (participates in β ladder)trans-126.1117.5169.8-153.618.2000109T151 V152 L153T151-N208 HydrophobicContact CG2-CB 3.94Å; V152-N208 PolarHBondContact O-N 2.86Å; L153-N208 HydrophobicContact CD2-CB 3.74Å
209N42Very low32.3Very low51 Ų51117.8 Ų117.827%0.27359%0.589SS.*EExtended strand (participates in β ladder)trans-84.7131.3176.2-165.5-10.5000108.4Y154 E211 V212Y154-N209 HydrophobicContact CE1-CB 4.25Å; Y154-N209 HydrophobicContact CE2-CB 3.91Å; Y154-N209 WeakPolarHBondContact CE2-ND2 3.29Å; Y154-N209 WeakPolarHBondContact CE2-OD1 3.43Å; Y154-N209 WeakPolarHBondContact OH-CB 3.41Å; Y154-N209 PolarHBondContact OH-ND2 3.39Å; N209-E211 PolarHBondContact OD1-N 3.2Å; N209-V212 WeakPolarHBondContact ND2-CG2 3.27Å
210L35.3Very low31.9Very low105 Ų105120.7 Ų120.755%0.5560%0.596SS.*SBendtrans-88.3-20.2-177.2-68.2172.1000113.2L153L153-L210 HydrophobicContact CB-CD1 4.08Å; L153-L210 HydrophobicContact CB-CG 4.45Å; L153-L210 HydrophobicContact CD1-CD1 4.23Å; L153-L210 HydrophobicContact CD2-CD2 4.27Å; L153-L210 HydrophobicContact CD2-CG 4.41Å
211E33.4Very low31.3Very low124 Ų124121.1 Ų121.158%0.57960%0.603SS**  trans-14088.3-178.5-80.1-176.7138.300110.9N155 N209N155-E211 VanDerWaalsContact CG-OE2 3.32Å; N155-E211 PolarHBondContact ND2-OE2 2.86Å; N155-E211 PolarHBondContact OD1-OE2 2.78Å; N155-E211 VanDerWaalsContact OD1-OE2 3.07Å; N209-E211 PolarHBondContact OD1-N 3.2Å
212V30.1Very low31.2Very low120 Ų120122.6 Ų122.673%0.72761%0.613SS**  trans-148125.1139.4-166.90000107.5N209N209-V212 WeakPolarHBondContact ND2-CG2 3.27Å
213D24.1Very low30.9Very low148 Ų148120.9 Ų120.979%0.79160%0.601SS**  trans-51.8146.8170.3-150.8-11000111.6Q215D213-Q215 PolarHBondContact O-N 3.12Å
214D28Very low30.4Very low129 Ų129123 Ų12369%0.6961%0.608SS**SBendtrans-47.6123.7-169.9-67.6-48.4000112.8
215Q26.1Very low30.2Very low186 Ų186123.9 Ų123.987%0.86961%0.61SS**  -161.593.487.5-87.1170.810.900110.8D213D213-Q215 PolarHBondContact O-N 3.12Å
216Q27.2Very low29.6Very low161 Ų161123.7 Ų123.775%0.75261%0.612SS**  trans34.5107134.7-71.8-177.72.100118.9
217Y22.3Very low29Very low226 Ų226119.6 Ų119.689%0.88661%0.61SS**  trans59.1103.6153.4-63.6-87000118
218T21.6Very low28.4Very low116 Ų116118.8 Ų118.871%0.71260%0.601SS**  trans-105.9107.3149.9-38.50000110.1K172K172-T218 PolarHBondContact NZ-O 2.68Å
219K21.4Very low27.7Very low192 Ų192123.4 Ų123.484%0.83562%0.616SS**  trans-31.8138.4168.4-107.2172.3172.6175.70113.4K221K219-K221 PolarHBondContact O-N 2.98Å
220Y22.9Very low27Very low182 Ų182129.4 Ų129.471%0.71464%0.643SS**  trans-60.6127.6168.7-60.2-92000110.1K174K174-Y220 HydrophobicContact CD-CE1 4.44Å
221K23.7Very low26.6Very low194 Ų194128 Ų12884%0.84364%0.636SS**  trans-116.6127.8150.8-92.1-174.8174.7-178.60106.4K219K219-K221 PolarHBondContact O-N 2.98Å
222S27.4Very low26.2Very low116 Ų116133.8 Ų133.881%0.81165%0.652SS**  trans-41.3139.1-18055.90000113.7
223S27.4Very low26.2Very low47 Ų47134.7 Ų134.733%0.32965%0.646SS.*  trans-148.1134.714248.50000107.8
224D26.9Very low26.7Very low66 Ų66129.5 Ų129.535%0.35362%0.62SS.*  trans-67136.2-156.9-57.9-113.2000113.1S241 A243D224-S241 PolarHBondContact O-OG 3.4Å; D224-A243 HydrophobicContact CB-CB 3.7Å; D224-A243 WeakPolarHBondContact OD2-CA 3.5Å; D224-A243 WeakPolarHBondContact OD2-CB 3.26Å
225L32.3Very low27.1Very low55 Ų55123.5 Ų123.529%0.28859%0.589SS.*  trans-90.1154172-61.6170.7000110.3F176 W200F176-L225 HydrophobicContact CB-CD1 3.77Å; F176-L225 HydrophobicContact CD1-CD1 3.22Å; F176-L225 HydrophobicContact CD1-CD2 4.22Å; F176-L225 HydrophobicContact CD1-CG 4.22Å; F176-L225 HydrophobicContact CD2-CD1 4.02Å; F176-L225 HydrophobicContact CD2-CD2 3.81Å; F176-L225 HydrophobicContact CE1-CD1 3.7Å; F176-L225 HydrophobicContact CE1-CD2 4.06Å; F176-L225 HydrophobicContact CE1-CG 4.26Å; F176-L225 HydrophobicContact CE2-CD1 4.47Å; F176-L225 HydrophobicContact CE2-CD2 3.72Å; F176-L225 HydrophobicContact CG-CD1 3.39Å; F176-L225 HydrophobicContact CG-CD2 4.08Å; F176-L225 HydrophobicContact CG-CG 4.36Å; F176-L225 HydrophobicContact CZ-CD1 4.31Å; F176-L225 HydrophobicContact CZ-CD2 3.83Å; W200-L225 HydrophobicContact CZ3-CD1 3.82Å; W200-L225 HydrophobicContact CZ3-CG 4.5Å
226V26.5Very low27.4Very low29 Ų29114.9 Ų114.918%0.17655%0.549CS..  trans-128.6135.4-163.4178.50000107.2I228 C239 Q240V226-I228 PolarHBondContact O-N 3.13Å; V226-I228 VanDerWaalsContact O-N 3.14Å; V226-C239 HydrophobicContact CB-CB 3.57Å; V226-C239 HydrophobicContact CG1-CB 4.09Å; V226-C239 HydrophobicContact CG2-CB 4.05Å; V226-Q240 VanDerWaalsContact CG1-O 3.31Å; V226-Q240 WeakPolarHBondContact CG1-O 3.32Å; V226-Q240 WeakPolarHBondContact CG2-O 3.33Å
227P28.7Very low27.7Very low110 Ų110108.7 Ų108.771%0.71453%0.525SS*.  trans-62.9115.7177.223.9-32000110.2
228I29.4Very low28.4Very low42 Ų42100.2 Ų100.222%0.21549%0.493CS..  trans-89.2111.5176.6-51175.7000108.6F20 V226 A237 C239F20-I228 HydrophobicContact CE1-CD1 4.03Å; F20-I228 HydrophobicContact CZ-CD1 4.14Å; V226-I228 PolarHBondContact O-N 3.13Å; V226-I228 VanDerWaalsContact O-N 3.14Å; I228-A237 HydrophobicContact CD1-CB 4.49Å; I228-A237 HydrophobicContact CG2-CB 4.48Å; I228-C239 WeakPolarHBondContact CD1-SG 3.38Å; I228-C239 HydrophobicContact CG1-CB 4.16Å; I228-C239 WeakPolarHBondContact CG1-SG 3.33Å
229K25.5Very low28.9Very low192 Ų19296.7 Ų96.784%0.83547%0.472SS*.SBendtrans-80.7141.2157.9-68.2-178.6177.31800107.5
230E25.8Very low29.3Very low177 Ų17794.1 Ų94.183%0.82746%0.463SS*.  trans91.939.5173.9-49.1-177.3-176.700118W232E230-W232 PolarHBondContact O-N 2.84Å
231L29Very low29.6Very low77 Ų7788.7 Ų88.740%0.40345%0.452SS..THydrogen-bonded Turntrans-53.1-7.4178.5-133118.7000118.2K233L231-K233 PolarHBondContact O-N 3.41Å
232W24.8Very low30Very low244 Ų24484.4 Ų84.492%0.92444%0.442SS*.THydrogen-bonded Turntrans-88.4-2.1-157.9-53.287.9000115.5E230E230-W232 PolarHBondContact O-N 2.84Å
233K30.3Very low30.2Very low139 Ų13980.2 Ų80.260%0.60441%0.414SS*.SBendtrans-117.199.4168.3-67.1-179.2179-179.50106.3E104 L231 G235E104-K233 IonicContact OE2-NZ 2.66Å; L231-K233 PolarHBondContact O-N 3.41Å; K233-G235 WeakPolarHBondContact O-CA 3.48Å; K233-G235 PolarHBondContact O-N 2.95Å
234T34.3Very low30.3Very low40 Ų4083.5 Ų83.525%0.24544%0.435CS..  trans-41.211715647.80000106.5W90W90-T234 VanDerWaalsContact CE2-OG1 3.23Å; W90-T234 VanDerWaalsContact CH2-CB 3.44Å; W90-T234 WeakPolarHBondContact CH2-O 3.31Å; W90-T234 WeakPolarHBondContact CH2-OG1 3.35Å; W90-T234 HydrophobicContact CZ2-CG2 4.24Å; W90-T234 WeakPolarHBondContact CZ2-OG1 3.47Å; W90-T234 WeakPolarHBondContact CZ3-O 3.31Å
235G36.2Very low30.6Very low3 Ų387.3 Ų87.33%0.03145%0.454CS..SBendtrans169.5163-158.200000109.5K233 A237K233-G235 WeakPolarHBondContact O-CA 3.48Å; K233-G235 PolarHBondContact O-N 2.95Å; G235-A237 PolarHBondContact O-N 3.29Å
236V32.1Very low30.4Very low4 Ų487.3 Ų87.32%0.02447%0.466CS..  trans-69.283.9179.3178.30000108.6L41 I74 F76 W94 Y102L41-V236 HydrophobicContact CD2-CG1 3.49Å; L41-V236 VanDerWaalsContact CD2-CG1 3.49Å; I74-V236 HydrophobicContact CG2-CG2 4.32Å; F76-V236 HydrophobicContact CB-CG2 4.12Å; F76-V236 HydrophobicContact CD2-CG2 4.38Å; W94-V236 HydrophobicContact CD2-CB 4.2Å; W94-V236 HydrophobicContact CG-CB 4.07Å; W94-V236 HydrophobicContact CG-CG2 4.34Å; Y102-V236 HydrophobicContact CD1-CG1 4.37Å; Y102-V236 HydrophobicContact CE1-CG1 4.48Å
237A33.9Very low30.6Very low31 Ų3192.1 Ų92.126%0.25650%0.499SS..  trans-84.8116.7167.900000107.8H42 I228 G235H42-A237 HydrophobicContact CB-CB 4.47Å; I228-A237 HydrophobicContact CD1-CB 4.49Å; I228-A237 HydrophobicContact CG2-CB 4.48Å; G235-A237 PolarHBondContact O-N 3.29Å
238K35.4Very low30.8Very low49 Ų4996 Ų9621%0.21351%0.507CS..  trans-94.3141.9169.3-88.5-137.6177.1170.80110.3Q99 Y102Q99-K238 PolarHBondContact O-NZ 2.85Å; Y102-K238 HydrophobicContact CD2-CB 4.47Å; Y102-K238 HydrophobicContact CD2-CD 3.83Å; Y102-K238 HydrophobicContact CD2-CG 3.97Å; Y102-K238 HydrophobicContact CE2-CD 3.24Å; Y102-K238 HydrophobicContact CE2-CG 3.78Å; Y102-K238 VanDerWaalsContact CE2-NZ 3.25Å; Y102-K238 WeakPolarHBondContact OH-CE 3.37Å; Y102-K238 PolarHBondContact OH-NZ 2.86Å
239C32.3Very low30.8Very low41 Ų41103.8 Ų103.828%0.27754%0.539SS..  trans-119127.4179.8-19.70000109.6V226 I228 S241V226-C239 HydrophobicContact CB-CB 3.57Å; V226-C239 HydrophobicContact CG1-CB 4.09Å; V226-C239 HydrophobicContact CG2-CB 4.05Å; I228-C239 WeakPolarHBondContact CD1-SG 3.38Å; I228-C239 HydrophobicContact CG1-CB 4.16Å; I228-C239 WeakPolarHBondContact CG1-SG 3.33Å; C239-S241 PolarHBondContact O-N 2.89Å
240Q30Very low31.1Very low139 Ų139107.3 Ų107.365%0.6556%0.562SS**  trans-75.7106.8178.1-107.5-170.1-1800111V226 T242V226-Q240 VanDerWaalsContact CG1-O 3.31Å; V226-Q240 WeakPolarHBondContact CG1-O 3.32Å; V226-Q240 WeakPolarHBondContact CG2-O 3.33Å; Q240-T242 PolarHBondContact O-N 3.22Å
241S30.6Very low31.4Very low67 Ų67103.8 Ų103.847%0.46955%0.549SS..  trans-52.7121178.3-172.70000111.6D224 C239 A243D224-S241 PolarHBondContact O-OG 3.4Å; C239-S241 PolarHBondContact O-N 2.89Å; S241-A243 VanDerWaalsContact C-N 3.29Å; S241-A243 WeakPolarHBondContact OG-CB 3.43Å
242T31.8Very low31.5Very low105 Ų105105.2 Ų105.264%0.64456%0.556SS**  trans-96.826.5172.954.30000112.4Q240Q240-T242 PolarHBondContact O-N 3.22Å
243A30.5Very low31.9Very low27 Ų2797.5 Ų97.522%0.22354%0.536CS..  trans-53.1133174.300000112.7D224 S241 I245D224-A243 HydrophobicContact CB-CB 3.7Å; D224-A243 WeakPolarHBondContact OD2-CA 3.5Å; D224-A243 WeakPolarHBondContact OD2-CB 3.26Å; S241-A243 VanDerWaalsContact C-N 3.29Å; S241-A243 WeakPolarHBondContact OG-CB 3.43Å; A243-I245 PolarHBondContact O-N 3.42Å
244P30.8Very low31.9Very low116 Ų11695.1 Ų95.175%0.75353%0.532SS*.  trans-56.9112.6162.4-18.930.4000109.9G246P244-G246 PolarHBondContact O-N 3.36Å
245I33Very low31.8Very low147 Ų14798.5 Ų98.575%0.75455%0.55SS*.  trans-73.694.2173.1-50.7166.2000106.6A243A243-I245 PolarHBondContact O-N 3.42Å
246G26.8Very low31.5Very low54 Ų54104.9 Ų104.956%0.55758%0.584SS**SBendtrans179.7132.7172.300000115.1P244 Q248P244-G246 PolarHBondContact O-N 3.36Å; G246-Q248 PolarHBondContact O-N 2.57Å
247P32.3Very low31.5Very low131 Ų131112.1 Ų112.185%0.85162%0.624SS**PPolyproline II helixtrans-60.6131.1168.824.8-30.2000109.8K249P247-K249 PolarHBondContact O-N 2.74Å
248Q32.4Very low31.3Very low191 Ų191118.3 Ų118.389%0.89365%0.653SS**PPolyproline II helixtrans-53.4126.1170.8-74.3177.4-29.300108.7G246 M250G246-Q248 PolarHBondContact O-N 2.57Å; Q248-M250 PolarHBondContact O-N 3.17Å
249K29.8Very low30.9Very low206 Ų206124.1 Ų124.190%0.89669%0.689SS**PPolyproline II helixtrans-59.1136.9170-72.9-176.7176.7-178.10108.6P247P247-K249 PolarHBondContact O-N 2.74Å
250M30.9Very low30.8Very low265 Ų265131.6 Ų131.6100%1.30573%0.727SS**  trans-52.20178.7-62.6170.5111.900113Q248Q248-M250 PolarHBondContact O-N 3.17Å

Retrieved 250 of 250 residues in 304.9 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).