A0A3Q0KD67_SCHMA Loading...

Ig-like domain-containing protein

AlphaFold DB , UniProt , Accession A0A3Q0KD67, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 158 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M46.6Very low72.1Confident243 Ų243136.2 Ų136.2100%1.19763%0.634SS**  084.50-162.212881.900108.7
2N58.1Low73.3Confident159 Ų159133.8 Ų133.885%0.8563%0.629SS**  trans-179.888.6158.3-118.51.5000104.5
3R63.2Low74Confident193 Ų193130.1 Ų130.173%0.72862%0.62SS**  trans-67.7129.4178.6-162.6-178.3-167.2-159.34.4106.7N5 Y8R3-N5 PolarHBondContact O-N 3.36Å; R3-N5 PolarHBondContact O-OD1 3.04Å; R3-Y8 PolarHBondContact NH1-OH 3.3Å
4P64.6Low74.7Confident59 Ų59126.2 Ų126.238%0.38361%0.609SS.*  trans-60105.5-175.212.7-23.7000111.5W6 F7P4-W6 HydrophobicContact CB-CG 4.22Å; P4-W6 VanDerWaalsContact CB-NE1 3.25Å; P4-W6 PolarHBondContact O-N 3.48Å; P4-W6 VanDerWaalsContact O-N 3.12Å; P4-F7 HydrophobicContact CB-CD2 4.25Å; P4-F7 HydrophobicContact CB-CE2 4.34Å; P4-F7 HydrophobicContact CG-CD2 4.11Å; P4-F7 HydrophobicContact CG-CE2 3.92Å
5N69.1Low75.3Confident120 Ų120122.2 Ų122.264%0.64259%0.591SS**THydrogen-bonded Turntrans-64.5-10.2175.6-70.7-19.1000112.8R3 F7 Y8 T9R3-N5 PolarHBondContact O-N 3.36Å; R3-N5 PolarHBondContact O-OD1 3.04Å; N5-F7 VanDerWaalsContact C-N 3.28Å; N5-F7 PolarHBondContact O-N 3.09Å; N5-Y8 PolarHBondContact O-N 3.13Å; N5-T9 PolarHBondContact O-N 3.46Å
6W74.9Confident75.6Confident142 Ų142120.9 Ų120.954%0.53858%0.583SS.*Hα-helixtrans-65.5-27.1-177.772.1-99.5000113.5P4 T9 L10P4-W6 HydrophobicContact CB-CG 4.22Å; P4-W6 VanDerWaalsContact CB-NE1 3.25Å; P4-W6 PolarHBondContact O-N 3.48Å; P4-W6 VanDerWaalsContact O-N 3.12Å; W6-T9 WeakPolarHBondContact CA-OG1 3.4Å; W6-T9 PolarHBondContact O-OG1 3.02Å; W6-L10 HydrophobicContact CE3-CD1 3.87Å; W6-L10 HydrophobicContact CZ3-CD1 3.86Å; W6-L10 VanDerWaalsContact O-CB 3.3Å; W6-L10 WeakPolarHBondContact O-CB 3.24Å; W6-L10 PolarHBondContact O-N 3.13Å
7F78.9Confident75.6Confident118 Ų118123.7 Ų123.752%0.51859%0.593SS.*Hα-helixtrans-65.5-40.5175.1-72.3-76000112.3P4 N5 L10 Y11P4-F7 HydrophobicContact CB-CD2 4.25Å; P4-F7 HydrophobicContact CB-CE2 4.34Å; P4-F7 HydrophobicContact CG-CD2 4.11Å; P4-F7 HydrophobicContact CG-CE2 3.92Å; N5-F7 VanDerWaalsContact C-N 3.28Å; N5-F7 PolarHBondContact O-N 3.09Å; F7-L10 PolarHBondContact O-N 3.43Å; F7-Y11 WeakPolarHBondContact O-CB 3.35Å; F7-Y11 PolarHBondContact O-N 3.16Å
8Y84Confident75.4Confident137 Ų137124.3 Ų124.354%0.53760%0.598SS.*Hα-helixtrans-70-40179.1-70.8-79.7000111.7R3 N5 L10 Y11 L12R3-Y8 PolarHBondContact NH1-OH 3.3Å; N5-Y8 PolarHBondContact O-N 3.13Å; Y8-L10 VanDerWaalsContact C-N 3.34Å; Y8-Y11 PolarHBondContact O-N 3.36Å; Y8-L12 WeakPolarHBondContact O-CB 3.32Å; Y8-L12 VanDerWaalsContact O-CG 3.29Å; Y8-L12 WeakPolarHBondContact O-CG 3.49Å; Y8-L12 PolarHBondContact O-N 3.34Å
9T84Confident75.2Confident83 Ų83123.8 Ų123.851%0.50960%0.598SS.*Hα-helixtrans-64.4-40.8175.5530000111.4N5 W6 L12 T13N5-T9 PolarHBondContact O-N 3.46Å; W6-T9 WeakPolarHBondContact CA-OG1 3.4Å; W6-T9 PolarHBondContact O-OG1 3.02Å; T9-L12 PolarHBondContact O-N 3.06Å; T9-T13 WeakPolarHBondContact O-CG2 3.44Å; T9-T13 PolarHBondContact O-N 3.31Å; T9-T13 PolarHBondContact O-OG1 2.9Å
10L83.4Confident75Confident90 Ų90125.5 Ų125.547%0.47160%0.599SS.*Hα-helixtrans-67.8-42179.5-144.8153.1000111W6 F7 Y8 T13 V14W6-L10 HydrophobicContact CE3-CD1 3.87Å; W6-L10 HydrophobicContact CZ3-CD1 3.86Å; W6-L10 VanDerWaalsContact O-CB 3.3Å; W6-L10 WeakPolarHBondContact O-CB 3.24Å; W6-L10 PolarHBondContact O-N 3.13Å; F7-L10 PolarHBondContact O-N 3.43Å; Y8-L10 VanDerWaalsContact C-N 3.34Å; L10-T13 WeakPolarHBondContact CA-OG1 3.47Å; L10-T13 PolarHBondContact O-N 3.35Å; L10-T13 PolarHBondContact O-OG1 3.11Å; L10-V14 HydrophobicContact CD2-CG2 4.02Å; L10-V14 WeakPolarHBondContact O-CB 3.39Å; L10-V14 VanDerWaalsContact O-CG2 3.26Å; L10-V14 WeakPolarHBondContact O-CG2 2.92Å; L10-V14 PolarHBondContact O-N 3.43Å
11Y86.7Confident74.6Confident154 Ų154121.9 Ų121.960%0.60460%0.595SS**Hα-helixtrans-59.7-45.2172.9-177.6-104.8000112.2F7 Y8 V14 I15F7-Y11 WeakPolarHBondContact O-CB 3.35Å; F7-Y11 PolarHBondContact O-N 3.16Å; Y8-Y11 PolarHBondContact O-N 3.36Å; Y11-V14 PolarHBondContact O-N 3.25Å; Y11-I15 HydrophobicContact CD1-CD1 3.69Å; Y11-I15 HydrophobicContact CE1-CD1 3.16Å; Y11-I15 HydrophobicContact CE1-CG1 4.27Å; Y11-I15 HydrophobicContact CE2-CD1 4.15Å; Y11-I15 HydrophobicContact CG-CD1 4.37Å; Y11-I15 VanDerWaalsContact CZ-CD1 3.43Å; Y11-I15 WeakPolarHBondContact O-CG1 3.49Å; Y11-I15 PolarHBondContact O-N 3.41Å
12L86.2Confident75.5Confident108 Ų108115.2 Ų115.257%0.56557%0.568SS**Hα-helixtrans-63.8-42.3176.2-73.2170.4000112Y8 T9 I15 Q16Y8-L12 WeakPolarHBondContact O-CB 3.32Å; Y8-L12 VanDerWaalsContact O-CG 3.29Å; Y8-L12 WeakPolarHBondContact O-CG 3.49Å; Y8-L12 PolarHBondContact O-N 3.34Å; T9-L12 PolarHBondContact O-N 3.06Å; L12-I15 PolarHBondContact O-N 3.34Å; L12-Q16 VanDerWaalsContact O-CB 3.24Å; L12-Q16 WeakPolarHBondContact O-CB 3.49Å; L12-Q16 PolarHBondContact O-N 2.98Å
13T82.8Confident75.9Confident85 Ų85112 Ų11252%0.52156%0.556SS.*Hα-helixtrans-67.6-34.7176.952.50000113T9 L10 Q16 F17T9-T13 WeakPolarHBondContact O-CG2 3.44Å; T9-T13 PolarHBondContact O-N 3.31Å; T9-T13 PolarHBondContact O-OG1 2.9Å; L10-T13 WeakPolarHBondContact CA-OG1 3.47Å; L10-T13 PolarHBondContact O-N 3.35Å; L10-T13 PolarHBondContact O-OG1 3.11Å; T13-Q16 WeakPolarHBondContact O-CB 3.44Å; T13-F17 WeakPolarHBondContact O-CB 3.34Å; T13-F17 PolarHBondContact O-N 3.46Å
14V83.7Confident76.3Confident76 Ų76106.8 Ų106.846%0.46154%0.54SS..Hα-helixtrans-68.5-45.8174.8170.50000109.6L10 Y11 Q16 F17 I18L10-V14 HydrophobicContact CD2-CG2 4.02Å; L10-V14 WeakPolarHBondContact O-CB 3.39Å; L10-V14 VanDerWaalsContact O-CG2 3.26Å; L10-V14 WeakPolarHBondContact O-CG2 2.92Å; L10-V14 PolarHBondContact O-N 3.43Å; Y11-V14 PolarHBondContact O-N 3.25Å; V14-Q16 PolarHBondContact O-N 3.05Å; V14-F17 PolarHBondContact O-N 3.18Å; V14-I18 HydrophobicContact CG1-CG1 4.36Å; V14-I18 VanDerWaalsContact O-CG1 3.27Å; V14-I18 WeakPolarHBondContact O-CG1 3.43Å; V14-I18 PolarHBondContact O-N 2.9Å
15I83.6Confident77.1Confident66 Ų66109.4 Ų109.434%0.33855%0.547SS..Hα-helixtrans-54.5-55.3172.8-74.2176.1000109.2Y11 L12 F17 I18 I19Y11-I15 HydrophobicContact CD1-CD1 3.69Å; Y11-I15 HydrophobicContact CE1-CD1 3.16Å; Y11-I15 HydrophobicContact CE1-CG1 4.27Å; Y11-I15 HydrophobicContact CE2-CD1 4.15Å; Y11-I15 HydrophobicContact CG-CD1 4.37Å; Y11-I15 VanDerWaalsContact CZ-CD1 3.43Å; Y11-I15 WeakPolarHBondContact O-CG1 3.49Å; Y11-I15 PolarHBondContact O-N 3.41Å; L12-I15 PolarHBondContact O-N 3.34Å; I15-F17 VanDerWaalsContact C-N 3.31Å; I15-F17 PolarHBondContact O-N 3.41Å; I15-I18 WeakPolarHBondContact O-CA 3.34Å; I15-I18 PolarHBondContact O-N 2.96Å; I15-I19 VanDerWaalsContact C-CG1 3.49Å; I15-I19 HydrophobicContact CG2-CD1 3.74Å; I15-I19 HydrophobicContact CG2-CG1 3.93Å; I15-I19 WeakPolarHBondContact O-CG1 3.29Å; I15-I19 PolarHBondContact O-N 3.36Å
16Q79.4Confident78.1Confident101 Ų101104.9 Ų104.947%0.47252%0.523SS..Hα-helixtrans-46.5-53.6175.5-161.588.2-8.700110.2L12 T13 V14 I18 I19 Y20L12-Q16 VanDerWaalsContact O-CB 3.24Å; L12-Q16 WeakPolarHBondContact O-CB 3.49Å; L12-Q16 PolarHBondContact O-N 2.98Å; T13-Q16 WeakPolarHBondContact O-CB 3.44Å; V14-Q16 PolarHBondContact O-N 3.05Å; Q16-I18 VanDerWaalsContact C-N 3.32Å; Q16-I18 PolarHBondContact O-N 2.93Å; Q16-I19 PolarHBondContact O-N 2.98Å; Q16-Y20 HydrophobicContact CB-CD2 4.38Å; Q16-Y20 HydrophobicContact CB-CE2 4.5Å; Q16-Y20 HydrophobicContact CG-CD2 3.66Å; Q16-Y20 HydrophobicContact CG-CE2 3.59Å; Q16-Y20 WeakPolarHBondContact O-CB 3.49Å; Q16-Y20 WeakPolarHBondContact O-CD2 3.41Å; Q16-Y20 PolarHBondContact O-N 3.29Å
17F75.4Confident78.9Confident169 Ų169100.2 Ų100.274%0.74151%0.512SS*.Hα-helixtrans-62.8-34-179.2-156.1-92.1000113.7T13 V14 I15 G21T13-F17 WeakPolarHBondContact O-CB 3.34Å; T13-F17 PolarHBondContact O-N 3.46Å; V14-F17 PolarHBondContact O-N 3.18Å; I15-F17 VanDerWaalsContact C-N 3.31Å; I15-F17 PolarHBondContact O-N 3.41Å; F17-G21 PolarHBondContact O-N 2.95Å
18I73.2Confident79.7Confident134 Ų13495 Ų9569%0.68749%0.49SS*.Hα-helixtrans-73.8-37.2175.1-61.2-63.6000111.8V14 I15 Q16V14-I18 HydrophobicContact CG1-CG1 4.36Å; V14-I18 VanDerWaalsContact O-CG1 3.27Å; V14-I18 WeakPolarHBondContact O-CG1 3.43Å; V14-I18 PolarHBondContact O-N 2.9Å; I15-I18 WeakPolarHBondContact O-CA 3.34Å; I15-I18 PolarHBondContact O-N 2.96Å; Q16-I18 VanDerWaalsContact C-N 3.32Å; Q16-I18 PolarHBondContact O-N 2.93Å
19I71.4Confident80.2Confident116 Ų11692 Ų9260%0.59549%0.489SS*.Hα-helixtrans-74-31175.66.4170.3000112.8I15 Q16I15-I19 VanDerWaalsContact C-CG1 3.49Å; I15-I19 HydrophobicContact CG2-CD1 3.74Å; I15-I19 HydrophobicContact CG2-CG1 3.93Å; I15-I19 WeakPolarHBondContact O-CG1 3.29Å; I15-I19 PolarHBondContact O-N 3.36Å; Q16-I19 PolarHBondContact O-N 2.98Å
20Y71.7Confident80.8Confident156 Ų15690.4 Ų90.461%0.61248%0.48SS*.SBendtrans-98.88.4179.4-65.1-73000113.8Q16 V22Q16-Y20 HydrophobicContact CB-CD2 4.38Å; Q16-Y20 HydrophobicContact CB-CE2 4.5Å; Q16-Y20 HydrophobicContact CG-CD2 3.66Å; Q16-Y20 HydrophobicContact CG-CE2 3.59Å; Q16-Y20 WeakPolarHBondContact O-CB 3.49Å; Q16-Y20 WeakPolarHBondContact O-CD2 3.41Å; Q16-Y20 PolarHBondContact O-N 3.29Å; Y20-V22 VanDerWaalsContact C-N 3.31Å; Y20-V22 PolarHBondContact O-N 3.44Å
21G66Low81.4Confident51 Ų5191.5 Ų91.553%0.52649%0.485SS..  trans-60.699.5165.900000107.9F17 C23F17-G21 PolarHBondContact O-N 2.95Å; G21-C23 PolarHBondContact O-N 3.35Å
22V65Low81.9Confident103 Ų10387.2 Ų87.262%0.62448%0.481SS*.  trans-70.6105.4175.2-177.30000106Y20 E24 N49Y20-V22 VanDerWaalsContact C-N 3.31Å; Y20-V22 PolarHBondContact O-N 3.44Å; V22-E24 PolarHBondContact O-N 2.95Å; V22-N49 HydrophobicContact CG1-CB 4.38Å
23C65.9Low82.5Confident90 Ų9083.8 Ų83.861%0.60846%0.462SS*.  trans-77.7109.2166.2-170.60000106.4G21 E25G21-C23 PolarHBondContact O-N 3.35Å; C23-E25 PolarHBondContact O-N 3.24Å
24E73.1Confident83.2Confident85 Ų8582.8 Ų82.840%0.39746%0.463SS..  trans-80.996169.2-169.3175.916800107.3V22 F47 S50V22-E24 PolarHBondContact O-N 2.95Å; E24-F47 HydrophobicContact CG-CB 3.87Å; E24-F47 HydrophobicContact CG-CD1 3.66Å; E24-F47 HydrophobicContact CG-CE1 4.46Å; E24-F47 HydrophobicContact CG-CG 3.98Å; E24-F47 WeakPolarHBondContact OE1-CG 3.36Å; E24-S50 WeakPolarHBondContact OE1-CB 3.41Å; E24-S50 PolarHBondContact OE1-OG 3.4Å
25E81.5Confident83.8Confident113 Ų11380.4 Ų80.453%0.52845%0.448SS..  trans-100.4140.6176.862.1179-168.800111.4C23 S27C23-E25 PolarHBondContact O-N 3.24Å; E25-S27 PolarHBondContact O-N 2.92Å
26L89.9Confident84.5Confident25 Ų2581.6 Ų81.613%0.13145%0.448CS..EExtended strand (participates in β ladder)trans-74.7119.6173.2-174.967.4000108F47 L56 N101 V108L26-F47 HydrophobicContact CB-CD1 4.25Å; L26-F47 HydrophobicContact CB-CE1 3.84Å; L26-F47 HydrophobicContact CB-CZ 4.44Å; L26-F47 HydrophobicContact CD1-CD1 4.26Å; L26-F47 HydrophobicContact CD1-CD2 4.38Å; L26-F47 HydrophobicContact CD1-CE1 3.96Å; L26-F47 HydrophobicContact CD1-CE2 4.07Å; L26-F47 HydrophobicContact CD1-CG 4.48Å; L26-F47 HydrophobicContact CD1-CZ 3.87Å; L26-L56 HydrophobicContact CD1-CD2 3.82Å; L26-N101 HydrophobicContact CD2-CB 4.27Å; L26-V108 HydrophobicContact CD2-CB 4.28Å; L26-V108 HydrophobicContact CD2-CG1 3.87Å; L26-V108 HydrophobicContact CG-CB 4.36Å; L26-V108 HydrophobicContact CG-CG1 3.87Å
27S91.6Very high85.4Confident44 Ų4478.4 Ų78.431%0.30844%0.435SS..EExtended strand (participates in β ladder)trans-120.9154-176.875.70000110.8E25 C45 S46E25-S27 PolarHBondContact O-N 2.92Å; S27-C45 WeakPolarHBondContact O-CA 3.39Å; S27-S46 PolarHBondContact N-O 3.43Å; S27-S46 PolarHBondContact O-N 3.34Å; S27-S46 VanDerWaalsContact O-O 3.1Å; S27-S46 PolarHBondContact OG-O 2.91Å
28V94.8Very high86.4Confident10 Ų1076.9 Ų76.96%0.06143%0.43CS..EExtended strand (participates in β ladder)trans-127.5131.6175.467.50000110.4I31 F43 E44 W58 V108 A110V28-I31 HydrophobicContact CG1-CG1 4.26Å; V28-I31 WeakPolarHBondContact O-CG1 3.31Å; V28-F43 HydrophobicContact CG2-CB 4.35Å; V28-E44 CarbonylContact C-O 3.48Å; V28-E44 WeakPolarHBondContact CA-O 3.34Å; V28-W58 HydrophobicContact CG2-CH2 3.67Å; V28-W58 HydrophobicContact CG2-CZ2 4.32Å; V28-V108 HydrophobicContact CB-CG1 3.91Å; V28-V108 HydrophobicContact CB-CG2 4.01Å; V28-V108 HydrophobicContact CG1-CG1 4.28Å; V28-V108 HydrophobicContact CG1-CG2 3.51Å; V28-A110 HydrophobicContact CG1-CB 4.36Å; V28-A110 HydrophobicContact CG2-CB 3.95Å
29S94.6Very high87.5Confident73 Ų7373.9 Ų73.951%0.5141%0.413SS..EExtended strand (participates in β ladder)trans-125.6128.3-179-172.60000111.4E44S29-E44 PolarHBondContact N-O 2.93Å; S29-E44 PolarHBondContact O-N 2.96Å
30P96.6Very high88.8Confident49 Ų4971.9 Ų71.932%0.31841%0.41SS..SBendcis-71.6158.3-19.333.5-35.8000111.3A32 Q33 F43P30-A32 VanDerWaalsContact C-N 3.26Å; P30-A32 PolarHBondContact O-N 3.48Å; P30-Q33 HydrophobicContact CB-CG 4.49Å; P30-Q33 HydrophobicContact CG-CG 3.34Å; P30-F43 HydrophobicContact CG-CD1 4.39Å; P30-F43 HydrophobicContact CG-CE1 4.3Å; P30-F43 WeakPolarHBondContact O-CD1 3.2Å; P30-F43 WeakPolarHBondContact O-CE1 3.34Å
31I96.5Very high90Very high114 Ų11464.9 Ų64.959%0.58539%0.385SS*.SBendtrans-67.1-29.3178-59.5166.4000111.9V28 A110 H111V28-I31 HydrophobicContact CG1-CG1 4.26Å; V28-I31 WeakPolarHBondContact O-CG1 3.31Å; I31-A110 WeakPolarHBondContact O-CA 3.42Å; I31-H111 PolarHBondContact O-N 2.99Å
32A97.6Very high91.5Very high63 Ų6366.4 Ų66.452%0.52138%0.38SS..EExtended strand (participates in β ladder)trans-144.6146.417700000111.8P30 H111P30-A32 VanDerWaalsContact C-N 3.26Å; P30-A32 PolarHBondContact O-N 3.48Å; A32-H111 CarbonylContact C-O 3.54Å; A32-H111 WeakPolarHBondContact CA-O 3.39Å; A32-H111 HydrophobicContact CB-CB 4.12Å
33Q97.5Very high93.1Very high36 Ų3661.5 Ų61.517%0.16835%0.351CS..EExtended strand (participates in β ladder)trans-133143.4173.7-66.3-172.8-11.900111.4P30 L35 I42 F43 H111 L112 K113P30-Q33 HydrophobicContact CB-CG 4.49Å; P30-Q33 HydrophobicContact CG-CG 3.34Å; Q33-L35 HydrophobicContact CB-CG 4.33Å; Q33-I42 PolarHBondContact NE2-O 3.36Å; Q33-I42 PolarHBondContact OE1-O 3.48Å; Q33-F43 HydrophobicContact CB-CE1 4.28Å; Q33-F43 HydrophobicContact CB-CZ 4.12Å; Q33-F43 HydrophobicContact CG-CE1 3.69Å; Q33-F43 HydrophobicContact CG-CZ 4Å; Q33-H111 PolarHBondContact N-O 2.99Å; Q33-L112 HydrophobicContact CB-CD1 4.07Å; Q33-K113 PolarHBondContact O-N 2.81Å
34A97.7Very high94.4Very high65 Ų6561.3 Ų61.354%0.53734%0.341SS..EExtended strand (participates in β ladder)trans-117.1111.8166.800000108.6K113 Y115A34-K113 CarbonylContact C-O 3.49Å; A34-K113 VanDerWaalsContact CA-O 3.25Å; A34-K113 WeakPolarHBondContact CA-O 3.42Å; A34-Y115 HydrophobicContact CB-CD1 4.21Å; A34-Y115 HydrophobicContact CB-CE1 4.01Å
35L97.9Very high95.4Very high26 Ų2657.2 Ų57.214%0.13632%0.322CS..EExtended strand (participates in β ladder)trans-121151.3-175.6-65.3176.3000110.8Q33 E39 G41 L89 L112 K113 V114 Y115Q33-L35 HydrophobicContact CB-CG 4.33Å; L35-E39 HydrophobicContact CB-CB 4.47Å; L35-G41 VanDerWaalsContact CD1-CA 3.42Å; L35-L89 HydrophobicContact CB-CD1 3.96Å; L35-L89 HydrophobicContact CD1-CD1 3.46Å; L35-L89 VanDerWaalsContact CD1-CD1 3.46Å; L35-L89 HydrophobicContact CG-CD1 4.36Å; L35-L112 HydrophobicContact CD1-CD1 3.98Å; L35-L112 HydrophobicContact CG-CD1 4.32Å; L35-K113 PolarHBondContact N-O 3.48Å; L35-V114 CarbonylContact O-C 3.52Å; L35-V114 WeakPolarHBondContact O-CA 3.35Å; L35-Y115 WeakPolarHBondContact O-CD1 3.26Å; L35-Y115 PolarHBondContact O-N 2.71Å
36R97.5Very high95.8Very high90 Ų9053.1 Ų53.134%0.3431%0.305SS..EExtended strand (participates in β ladder)trans-82.5158.1177.5-57.8172.159.3-149-4.8110.5H38 E39 Y115 M117R36-H38 PolarHBondContact O-N 2.95Å; R36-E39 VanDerWaalsContact CB-CD 3.48Å; R36-E39 HydrophobicContact CB-CG 3.96Å; R36-E39 WeakPolarHBondContact CD-OE1 3.31Å; R36-E39 PolarHBondContact N-OE2 2.85Å; R36-E39 VanDerWaalsContact O-CB 3.29Å; R36-E39 WeakPolarHBondContact O-CB 3.35Å; R36-E39 PolarHBondContact O-N 3.35Å; R36-Y115 CarbonylContact C-O 3.59Å; R36-Y115 VanDerWaalsContact CA-O 3.23Å; R36-Y115 WeakPolarHBondContact CA-O 3.45Å; R36-Y115 HydrophobicContact CG-CD2 4.36Å; R36-Y115 HydrophobicContact CG-CE1 3.97Å; R36-Y115 HydrophobicContact CG-CE2 3.68Å; R36-Y115 VanDerWaalsContact CG-CZ 3.45Å; R36-Y115 WeakPolarHBondContact CG-OH 3.5Å; R36-M117 VanDerWaalsContact CZ-SD 3.58Å; R36-M117 PolarHBondContact NH2-SD 2.79Å
37V97.4Very high95.7Very high35 Ų3552.4 Ų52.421%0.21230%0.301CS..THydrogen-bonded Turntrans-55.9138.5172.3-1700000110.3E39 L89 I91 V114 Y115 I116V37-E39 PolarHBondContact O-N 3.47Å; V37-L89 CarbonylContact C-O 3.59Å; V37-L89 WeakPolarHBondContact CA-O 3.22Å; V37-L89 WeakPolarHBondContact CG1-O 3.48Å; V37-I91 HydrophobicContact CG2-CD1 3.61Å; V37-I91 HydrophobicContact CG2-CG1 3.8Å; V37-V114 HydrophobicContact CG2-CG1 4.07Å; V37-Y115 PolarHBondContact N-O 2.94Å; V37-Y115 VanDerWaalsContact N-O 3.09Å; V37-I116 HydrophobicContact CG2-CD1 4.37Å; V37-I116 HydrophobicContact CG2-CG1 3.5Å
38H97Very high95Very high136 Ų13657.3 Ų57.363%0.6332%0.319SS*.THydrogen-bonded Turntrans70.10.5-174.9-4395.4000115.3R36 N88 L89R36-H38 PolarHBondContact O-N 2.95Å; H38-N88 PolarHBondContact CD2-OD1 3.27Å; H38-N88 VanDerWaalsContact CD2-OD1 3.27Å; H38-L89 PolarHBondContact N-O 2.83Å
39E97.5Very high93.7Very high71 Ų7162.3 Ų62.333%0.33235%0.346SS..  trans-74.9166.9168.9-68.1-178.7170.700110.9L35 R36 V37 N88 L89L35-E39 HydrophobicContact CB-CB 4.47Å; R36-E39 VanDerWaalsContact CB-CD 3.48Å; R36-E39 HydrophobicContact CB-CG 3.96Å; R36-E39 WeakPolarHBondContact CD-OE1 3.31Å; R36-E39 PolarHBondContact N-OE2 2.85Å; R36-E39 VanDerWaalsContact O-CB 3.29Å; R36-E39 WeakPolarHBondContact O-CB 3.35Å; R36-E39 PolarHBondContact O-N 3.35Å; V37-E39 PolarHBondContact O-N 3.47Å; E39-N88 PolarHBondContact O-N 3.15Å; E39-L89 WeakPolarHBondContact O-CB 3.49Å; E39-L89 WeakPolarHBondContact O-CG 3.3Å; E39-L89 PolarHBondContact O-N 2.93Å
40S97.7Very high92.1Very high74 Ų7460.1 Ų60.152%0.51733%0.33SS..  trans-113.5149.5174.4-59.80000109.1M86S40-M86 CarbonylContact C-O 3.58Å; S40-M86 WeakPolarHBondContact CA-O 3.39Å; S40-M86 VanDerWaalsContact CB-O 3.22Å; S40-M86 WeakPolarHBondContact CB-O 3.38Å
41G97.2Very high90.6Very high9 Ų963.2 Ų63.29%0.09335%0.353CS..EExtended strand (participates in β ladder)trans-137.4167.3-179.700000111.9L35 M86L35-G41 VanDerWaalsContact CD1-CA 3.42Å; G41-M86 PolarHBondContact N-O 3.06Å; G41-M86 PolarHBondContact O-N 2.79Å
42I97.4Very high89Confident84 Ų8465.5 Ų65.543%0.43136%0.356SS..EExtended strand (participates in β ladder)trans-138.1141.4174.859.3171.2000110.1Q33 L84 R85Q33-I42 PolarHBondContact NE2-O 3.36Å; Q33-I42 PolarHBondContact OE1-O 3.48Å; I42-L84 CarbonylContact C-O 3.59Å; I42-L84 VanDerWaalsContact CA-O 3.24Å; I42-L84 WeakPolarHBondContact CA-O 3.34Å; I42-R85 HydrophobicContact CG2-CG 4.24Å
43F97.7Very high87.6Confident0 Ų064.1 Ų64.10%034%0.34CS..EExtended strand (participates in β ladder)trans-119.9130.8161.6-69.8-66000108.5V28 P30 Q33 W58 I83 L84 M86 Y97 A110 L112V28-F43 HydrophobicContact CG2-CB 4.35Å; P30-F43 HydrophobicContact CG-CD1 4.39Å; P30-F43 HydrophobicContact CG-CE1 4.3Å; P30-F43 WeakPolarHBondContact O-CD1 3.2Å; P30-F43 WeakPolarHBondContact O-CE1 3.34Å; Q33-F43 HydrophobicContact CB-CE1 4.28Å; Q33-F43 HydrophobicContact CB-CZ 4.12Å; Q33-F43 HydrophobicContact CG-CE1 3.69Å; Q33-F43 HydrophobicContact CG-CZ 4Å; F43-W58 HydrophobicContact CB-CH2 3.49Å; F43-W58 VanDerWaalsContact CB-CH2 3.49Å; F43-W58 HydrophobicContact CB-CZ2 3.72Å; F43-W58 HydrophobicContact CB-CZ3 4.4Å; F43-W58 HydrophobicContact CG-CH2 4.26Å; F43-I83 CarbonylContact O-C 3.53Å; F43-I83 WeakPolarHBondContact O-CA 3.41Å; F43-L84 HydrophobicContact CB-CB 4.36Å; F43-L84 HydrophobicContact CD2-CD2 4.35Å; F43-L84 PolarHBondContact N-O 3.45Å; F43-L84 PolarHBondContact O-N 3.32Å; F43-M86 HydrophobicContact CD2-CE 3.63Å; F43-M86 HydrophobicContact CD2-SD 3.97Å; F43-M86 HydrophobicContact CE2-CE 3.59Å; F43-M86 HydrophobicContact CE2-SD 3.96Å; F43-M86 HydrophobicContact CZ-CE 4.48Å; F43-Y97 HydrophobicContact CE2-CD2 4.48Å; F43-A110 HydrophobicContact CD1-CB 3.77Å; F43-A110 HydrophobicContact CD2-CB 4.21Å; F43-A110 HydrophobicContact CE1-CB 3.74Å; F43-A110 HydrophobicContact CE2-CB 4.19Å; F43-A110 HydrophobicContact CG-CB 4Å; F43-A110 HydrophobicContact CZ-CB 3.96Å; F43-L112 HydrophobicContact CE2-CB 4.11Å; F43-L112 HydrophobicContact CZ-CB 4.21Å; F43-L112 HydrophobicContact CZ-CD1 4.49Å
44E94.5Very high86.3Confident85 Ų8566.2 Ų66.240%0.39736%0.358SS..EExtended strand (participates in β ladder)trans-105.9119.4175.5-179.8171-175.700108.4V28 S29 I83V28-E44 CarbonylContact C-O 3.48Å; V28-E44 WeakPolarHBondContact CA-O 3.34Å; S29-E44 PolarHBondContact N-O 2.93Å; S29-E44 PolarHBondContact O-N 2.96Å; E44-I83 HydrophobicContact CG-CG1 4.17Å
45C93.3Very high85.6Confident0 Ų066.5 Ų66.50%035%0.35CS..EExtended strand (participates in β ladder)trans-107.8123.5174-175.80000109S27 L56 W58 G82 C99S27-C45 WeakPolarHBondContact O-CA 3.39Å; C45-L56 WeakPolarHBondContact O-CD1 3.35Å; C45-W58 HydrophobicContact CB-CH2 4.3Å; C45-W58 HydrophobicContact CB-CZ2 3.55Å; C45-G82 WeakPolarHBondContact CB-O 3.14Å; C45-G82 PolarHBondContact N-O 2.85Å; C45-C99 HydrophobicContact CB-CB 3.59Å; C45-C99 WeakPolarHBondContact CB-SG 3.24Å; C45-C99 WeakPolarHBondContact SG-CB 3.43Å; C45-C99 CovalentContact SG-SG 2.02Å; C45-C99 PolarHBondContact SG-SG 2.87Å
46S91Very high85.4Confident27 Ų2765.3 Ų65.319%0.18935%0.345CS..EExtended strand (participates in β ladder)trans-156.3158.9-177.758.60000111.2S27S27-S46 PolarHBondContact N-O 3.43Å; S27-S46 PolarHBondContact O-N 3.34Å; S27-S46 VanDerWaalsContact O-O 3.1Å; S27-S46 PolarHBondContact OG-O 2.91Å
47F87.1Confident85.3Confident10 Ų1064.3 Ų64.34%0.04434%0.341CS..EExtended strand (participates in β ladder)trans-84.1139.9168.3-68.1-78000109.6E24 L26 N49 S50 L56 N101 I104E24-F47 HydrophobicContact CG-CB 3.87Å; E24-F47 HydrophobicContact CG-CD1 3.66Å; E24-F47 HydrophobicContact CG-CE1 4.46Å; E24-F47 HydrophobicContact CG-CG 3.98Å; E24-F47 WeakPolarHBondContact OE1-CG 3.36Å; L26-F47 HydrophobicContact CB-CD1 4.25Å; L26-F47 HydrophobicContact CB-CE1 3.84Å; L26-F47 HydrophobicContact CB-CZ 4.44Å; L26-F47 HydrophobicContact CD1-CD1 4.26Å; L26-F47 HydrophobicContact CD1-CD2 4.38Å; L26-F47 HydrophobicContact CD1-CE1 3.96Å; L26-F47 HydrophobicContact CD1-CE2 4.07Å; L26-F47 HydrophobicContact CD1-CG 4.48Å; L26-F47 HydrophobicContact CD1-CZ 3.87Å; F47-N49 PolarHBondContact O-N 3.47Å; F47-S50 VanDerWaalsContact CB-OG 3.25Å; F47-S50 WeakPolarHBondContact CB-OG 3.36Å; F47-S50 WeakPolarHBondContact CD2-OG 3.44Å; F47-L56 HydrophobicContact CE2-CD2 4.33Å; F47-N101 VanDerWaalsContact CE2-ND2 3.33Å; F47-N101 WeakPolarHBondContact CE2-ND2 3.21Å; F47-N101 HydrophobicContact CZ-CB 3.99Å; F47-N101 WeakPolarHBondContact CZ-ND2 3.29Å; F47-I104 HydrophobicContact CE1-CD1 4.04Å; F47-I104 HydrophobicContact CZ-CD1 3.93Å
48E77.1Confident85.2Confident147 Ų14762.7 Ų62.769%0.68733%0.331SS*.THydrogen-bonded Turntrans-56.7-22.6-177.6-170.4171.7-157.700113.3
49N66.7Low85.2Confident115 Ų11557.5 Ų57.562%0.61531%0.307SS*.THydrogen-bonded Turntrans-138.721.5-174.3-156.714.1000115.5V22 F47V22-N49 HydrophobicContact CG1-CB 4.38Å; F47-N49 PolarHBondContact O-N 3.47Å
50S61.9Low85.2Confident27 Ų2754.5 Ų54.519%0.18929%0.293CS..  trans-140.4156.9-179.784.90000115.9E24 F47E24-S50 WeakPolarHBondContact OE1-CB 3.41Å; E24-S50 PolarHBondContact OE1-OG 3.4Å; F47-S50 VanDerWaalsContact CB-OG 3.25Å; F47-S50 WeakPolarHBondContact CB-OG 3.36Å; F47-S50 WeakPolarHBondContact CD2-OG 3.44Å
51S65.3Low85Confident114 Ų11454.3 Ų54.380%0.79728%0.284SS*.  trans-97.312179.7-173.50000112N53S51-N53 VanDerWaalsContact C-N 3.28Å; S51-N53 PolarHBondContact O-N 3Å; S51-N53 VanDerWaalsContact O-N 3.07Å
52Y62.6Low84.9Confident161 Ų16158.6 Ų58.663%0.63130%0.304SS*.  trans-85.164.5-177.2-63.7-72.9000111.2S54Y52-S54 VanDerWaalsContact C-N 3.34Å
53N67.1Low84.7Confident35 Ų3556.8 Ų56.819%0.18731%0.307CS..  trans-87.4-7.5177.3-70.129.7000112.8S51 D55 L56 D81S51-N53 VanDerWaalsContact C-N 3.28Å; S51-N53 PolarHBondContact O-N 3Å; S51-N53 VanDerWaalsContact O-N 3.07Å; N53-D55 VanDerWaalsContact C-N 3.3Å; N53-D55 PolarHBondContact O-N 2.87Å; N53-L56 HydrophobicContact CB-CD1 4.17Å; N53-L56 PolarHBondContact O-N 3.21Å; N53-D81 HydrophobicContact CB-CB 4.29Å; N53-D81 WeakPolarHBondContact CB-O 3.22Å; N53-D81 PolarHBondContact ND2-O 2.77Å
54S69.9Low84.7Confident80 Ų8059.2 Ų59.256%0.55932%0.321SS*.THydrogen-bonded Turntrans-63.2-33.1-173-41.90000113.8Y52Y52-S54 VanDerWaalsContact C-N 3.34Å
55D84.7Confident84.8Confident70 Ų7058.2 Ų58.237%0.37432%0.321SS..THydrogen-bonded Turntrans-101.816.7-172.4-59.1-49.3000113N53 L102N53-D55 VanDerWaalsContact C-N 3.3Å; N53-D55 PolarHBondContact O-N 2.87Å; D55-L102 HydrophobicContact CB-CB 4.4Å; D55-L102 PolarHBondContact O-N 3.11Å
56L92.7Very high84.9Confident2 Ų258.4 Ų58.41%0.0132%0.322CS..EExtended strand (participates in β ladder)trans-88129.9177.2-60.8178.7000110.9L26 C45 F47 N53 N79 N101L26-L56 HydrophobicContact CD1-CD2 3.82Å; C45-L56 WeakPolarHBondContact O-CD1 3.35Å; F47-L56 HydrophobicContact CE2-CD2 4.33Å; N53-L56 HydrophobicContact CB-CD1 4.17Å; N53-L56 PolarHBondContact O-N 3.21Å; L56-N79 PolarHBondContact O-ND2 2.72Å; L56-N101 HydrophobicContact CD2-CB 3.89Å
57R94.8Very high85.1Confident69 Ų6961 Ų6126%0.2633%0.333SS..EExtended strand (participates in β ladder)trans-122.2151.5172.269.1174.8-174.3-172.83.6110.9V65 L66 L67 C99 E100 L102R57-V65 HydrophobicContact CB-CG1 4.46Å; R57-L66 WeakPolarHBondContact CA-O 3.48Å; R57-L67 HydrophobicContact CB-CD2 4.16Å; R57-C99 CarbonylContact O-C 3.59Å; R57-C99 WeakPolarHBondContact O-CA 3.33Å; R57-E100 HydrophobicContact CG-CB 3.94Å; R57-E100 IonicContact CZ-OE2 3.66Å; R57-E100 PolarHBondContact N-O 3.4Å; R57-E100 IonicContact NE-OE2 3.12Å; R57-E100 PolarHBondContact NE-OE2 2.94Å; R57-E100 IonicContact NH2-OE2 2.62Å; R57-E100 PolarHBondContact NH2-OE2 3.49Å; R57-E100 PolarHBondContact O-N 2.88Å; R57-L102 HydrophobicContact CG-CD2 4.39Å
58W96.8Very high85.3Confident0 Ų063 Ų630%035%0.345CS..EExtended strand (participates in β ladder)trans-108.9135.5172.6-78.897.3000110.7V28 F43 C45 V65 L66 G82 L84 N98 C99 A110V28-W58 HydrophobicContact CG2-CH2 3.67Å; V28-W58 HydrophobicContact CG2-CZ2 4.32Å; F43-W58 HydrophobicContact CB-CH2 3.49Å; F43-W58 VanDerWaalsContact CB-CH2 3.49Å; F43-W58 HydrophobicContact CB-CZ2 3.72Å; F43-W58 HydrophobicContact CB-CZ3 4.4Å; F43-W58 HydrophobicContact CG-CH2 4.26Å; C45-W58 HydrophobicContact CB-CH2 4.3Å; C45-W58 HydrophobicContact CB-CZ2 3.55Å; W58-V65 CarbonylContact O-C 3.59Å; W58-V65 WeakPolarHBondContact O-CA 3.47Å; W58-L66 HydrophobicContact CB-CB 4.48Å; W58-L66 PolarHBondContact N-O 3.43Å; W58-L66 PolarHBondContact O-N 3.49Å; W58-G82 PolarHBondContact NE1-O 3.47Å; W58-L84 HydrophobicContact CB-CD1 4.47Å; W58-L84 HydrophobicContact CD2-CB 3.81Å; W58-L84 HydrophobicContact CD2-CD2 3.94Å; W58-L84 HydrophobicContact CD2-CG 4.42Å; W58-L84 HydrophobicContact CE3-CB 4.49Å; W58-L84 HydrophobicContact CE3-CD2 3.9Å; W58-L84 HydrophobicContact CG-CB 3.94Å; W58-L84 HydrophobicContact CG-CD1 4.44Å; W58-L84 HydrophobicContact CG-CD2 4.24Å; W58-L84 HydrophobicContact CG-CG 4.44Å; W58-L84 HydrophobicContact CZ2-CB 4.01Å; W58-L84 HydrophobicContact CZ3-CD2 4.36Å; W58-N98 CarbonylContact C-O 3.54Å; W58-N98 WeakPolarHBondContact CA-O 3.38Å; W58-C99 HydrophobicContact CD2-CB 3.96Å; W58-C99 HydrophobicContact CE3-CB 3.86Å; W58-C99 HydrophobicContact CH2-CB 3.79Å; W58-C99 HydrophobicContact CZ2-CB 3.86Å; W58-C99 HydrophobicContact CZ3-CB 3.76Å; W58-A110 HydrophobicContact CH2-CB 4.35Å; W58-A110 HydrophobicContact CZ3-CB 4.3Å
59I97.2Very high86.1Confident28 Ų2858.6 Ų58.614%0.14434%0.339CS..EExtended strand (participates in β ladder)trans-108.4117.7169.5-51.5-177.3000106.6T64 V65 Y97 N98 E100I59-T64 WeakPolarHBondContact CA-O 3.48Å; I59-V65 HydrophobicContact CG1-CG2 4.25Å; I59-Y97 CarbonylContact O-C 3.55Å; I59-Y97 WeakPolarHBondContact O-CA 3.49Å; I59-N98 HydrophobicContact CB-CB 4.23Å; I59-N98 PolarHBondContact N-O 2.96Å; I59-N98 PolarHBondContact O-N 2.83Å; I59-E100 HydrophobicContact CD1-CG 4.02Å; I59-E100 VanDerWaalsContact CD1-OE1 3.29Å; I59-E100 WeakPolarHBondContact CD1-OE1 3.32Å; I59-E100 HydrophobicContact CG1-CG 4.47Å
60L97.1Very high87.4Confident7 Ų756.7 Ų56.74%0.03733%0.328CS..  trans-77.6170.4-179.1-50-172.1000111.2D62 G63 T64 L66 F77 L84 Y97L60-D62 WeakPolarHBondContact CB-OD1 3.11Å; L60-D62 PolarHBondContact O-N 3.3Å; L60-D62 VanDerWaalsContact O-N 3.11Å; L60-G63 PolarHBondContact O-N 3.4Å; L60-T64 HydrophobicContact CD1-CG2 4.25Å; L60-T64 PolarHBondContact N-O 2.89Å; L60-L66 HydrophobicContact CD1-CD1 4.1Å; L60-L66 HydrophobicContact CD1-CG 4.32Å; L60-L66 HydrophobicContact CD2-CD1 4Å; L60-L66 HydrophobicContact CD2-CG 4.37Å; L60-L66 HydrophobicContact CG-CD1 4.34Å; L60-L66 HydrophobicContact CG-CG 4.36Å; L60-F77 HydrophobicContact CD1-CB 3.96Å; L60-F77 HydrophobicContact CD1-CD1 4.33Å; L60-F77 HydrophobicContact CD1-CD2 4.1Å; L60-F77 HydrophobicContact CD1-CG 3.88Å; L60-F77 HydrophobicContact CD2-CB 4.49Å; L60-F77 HydrophobicContact CD2-CD1 4.36Å; L60-L84 HydrophobicContact CD2-CD1 4.04Å; L60-L84 HydrophobicContact CD2-CD2 4.11Å; L60-Y97 HydrophobicContact CB-CD1 4.33Å; L60-Y97 HydrophobicContact CB-CE1 4.15Å; L60-Y97 HydrophobicContact CD2-CD1 3.76Å; L60-Y97 HydrophobicContact CD2-CE1 3.8Å
61F93.6Very high89.1Confident71 Ų7158.6 Ų58.631%0.31134%0.339SS..THydrogen-bonded Turntrans-56-25.218066.6-83.2000115F77 P92 D93 E96 Y97F61-F77 HydrophobicContact CE1-CE2 4.31Å; F61-F77 AromaticContact CE1-CZ 3.99Å; F61-F77 HydrophobicContact CE1-CZ 3.99Å; F61-P92 WeakPolarHBondContact CE2-O 3.25Å; F61-D93 HydrophobicContact CE1-CB 4.08Å; F61-D93 HydrophobicContact CZ-CB 4.3Å; F61-D93 WeakPolarHBondContact CZ-OD1 3.46Å; F61-E96 WeakPolarHBondContact CA-O 3.4Å; F61-E96 PolarHBondContact N-O 2.92Å; F61-Y97 HydrophobicContact CB-CE2 4.35Å; F61-Y97 AromaticContact CD1-CE1 3.97Å; F61-Y97 HydrophobicContact CD1-CE1 3.97Å; F61-Y97 HydrophobicContact CD1-CE2 4.33Å; F61-Y97 AromaticContact CD1-CZ 3.6Å; F61-Y97 WeakPolarHBondContact CD1-OH 3.27Å
62D93.4Very high90.5Very high98 Ų9853.8 Ų53.852%0.52431%0.305SS..THydrogen-bonded Turntrans-94.2-2179.667.2-13000113.2L60 T64L60-D62 WeakPolarHBondContact CB-OD1 3.11Å; L60-D62 PolarHBondContact O-N 3.3Å; L60-D62 VanDerWaalsContact O-N 3.11Å; D62-T64 VanDerWaalsContact CG-OG1 3.22Å; D62-T64 WeakPolarHBondContact OD1-CB 3.43Å; D62-T64 PolarHBondContact OD1-N 3.42Å; D62-T64 PolarHBondContact OD1-OG1 3.19Å; D62-T64 PolarHBondContact OD2-OG1 2.62Å
63G94.9Very high92Very high47 Ų4756 Ų5649%0.48532%0.322SS..SBendtrans89.21-17500000114.6L60 V65L60-G63 PolarHBondContact O-N 3.4Å; G63-V65 PolarHBondContact O-N 2.93Å
64T96.1Very high93.3Very high50 Ų5058.6 Ų58.631%0.30734%0.335SS..  trans-64.1132.7174.1-64.30000110.3I59 L60 D62 L66I59-T64 WeakPolarHBondContact CA-O 3.48Å; L60-T64 HydrophobicContact CD1-CG2 4.25Å; L60-T64 PolarHBondContact N-O 2.89Å; D62-T64 VanDerWaalsContact CG-OG1 3.22Å; D62-T64 WeakPolarHBondContact OD1-CB 3.43Å; D62-T64 PolarHBondContact OD1-N 3.42Å; D62-T64 PolarHBondContact OD1-OG1 3.19Å; D62-T64 PolarHBondContact OD2-OG1 2.62Å; T64-L66 HydrophobicContact CG2-CD2 4.24Å
65V96.7Very high94.5Very high64 Ų6456.5 Ų56.539%0.38833%0.327SS..EExtended strand (participates in β ladder)trans-104.6120.8-179-175.70000110.4R57 W58 I59 G63R57-V65 HydrophobicContact CB-CG1 4.46Å; W58-V65 CarbonylContact O-C 3.59Å; W58-V65 WeakPolarHBondContact O-CA 3.47Å; I59-V65 HydrophobicContact CG1-CG2 4.25Å; G63-V65 PolarHBondContact O-N 2.93Å
66L96.4Very high95.1Very high4 Ų455.3 Ų55.32%0.02132%0.317CS..EExtended strand (participates in β ladder)trans-105.6107.9174.4-60-173.4000110.3R57 W58 L60 T64 N70 F77 N79 L84R57-L66 WeakPolarHBondContact CA-O 3.48Å; W58-L66 HydrophobicContact CB-CB 4.48Å; W58-L66 PolarHBondContact N-O 3.43Å; W58-L66 PolarHBondContact O-N 3.49Å; L60-L66 HydrophobicContact CD1-CD1 4.1Å; L60-L66 HydrophobicContact CD1-CG 4.32Å; L60-L66 HydrophobicContact CD2-CD1 4Å; L60-L66 HydrophobicContact CD2-CG 4.37Å; L60-L66 HydrophobicContact CG-CD1 4.34Å; L60-L66 HydrophobicContact CG-CG 4.36Å; T64-L66 HydrophobicContact CG2-CD2 4.24Å; L66-N70 HydrophobicContact CD2-CB 4.44Å; L66-F77 HydrophobicContact CD1-CB 3.77Å; L66-N79 HydrophobicContact CB-CB 3.93Å; L66-N79 PolarHBondContact O-ND2 2.72Å; L66-L84 HydrophobicContact CD1-CD1 4.16Å
67L94.7Very high95.3Very high81 Ų8155.4 Ų55.442%0.42432%0.317SS..  trans-69.3165.5167.3-59.6176.9000110.8R57 G69 N70 N79R57-L67 HydrophobicContact CB-CD2 4.16Å; L67-G69 PolarHBondContact O-N 3.34Å; L67-N70 WeakPolarHBondContact O-CB 3.43Å; L67-N70 PolarHBondContact O-N 2.96Å; L67-N79 VanDerWaalsContact C-ND2 3.28Å; L67-N79 PolarHBondContact O-ND2 2.85Å
68N92.2Very high95.4Very high54 Ų5454.2 Ų54.229%0.28932%0.316SS..THydrogen-bonded Turntrans-56.4129.2175.3-171.820000111.2N70 N79 D81N68-N70 VanDerWaalsContact C-N 3.29Å; N68-N70 PolarHBondContact O-N 3.4Å; N68-N79 PolarHBondContact N-ND2 2.89Å; N68-D81 PolarHBondContact ND2-OD1 2.89Å; N68-D81 WeakPolarHBondContact OD1-CA 3.15Å; N68-D81 PolarHBondContact OD1-N 2.7Å; N68-D81 PolarHBondContact OD1-OD1 3.2Å
69G92.3Very high95.4Very high54 Ų5454.2 Ų54.256%0.55732%0.316SS*.THydrogen-bonded Turntrans82-3.7-176.400000115L67 N79L67-G69 PolarHBondContact O-N 3.34Å; G69-N79 VanDerWaalsContact CA-O 3.29Å; G69-N79 WeakPolarHBondContact CA-O 3.43Å; G69-N79 PolarHBondContact N-O 2.67Å
70N95.5Very high95.2Very high75 Ų7557 Ų5740%0.40133%0.328SS..  trans-85.9156.9178.2-75.86.2000112.2L66 L67 N68 N79L66-N70 HydrophobicContact CD2-CB 4.44Å; L67-N70 WeakPolarHBondContact O-CB 3.43Å; L67-N70 PolarHBondContact O-N 2.96Å; N68-N70 VanDerWaalsContact C-N 3.29Å; N68-N70 PolarHBondContact O-N 3.4Å; N70-N79 PolarHBondContact O-N 3.06Å
71T96.6Very high94.8Very high67 Ų6761.1 Ų61.141%0.41135%0.35SS..BIsolated β-bridgetrans-126.5149.3176.5-57.50000109.4F77 I78T71-F77 CarbonylContact C-O 3.56Å; T71-F77 VanDerWaalsContact CA-O 3.25Å; T71-F77 WeakPolarHBondContact CA-O 3.38Å; T71-F77 WeakPolarHBondContact CG2-O 3.48Å; T71-I78 HydrophobicContact CG2-CG1 3.76Å
72S95.9Very high94.8Very high13 Ų1357.7 Ų57.79%0.09134%0.335CS..  trans-61.7160.4171.756.80000112.1D74 G75 R76 F77S72-D74 WeakPolarHBondContact CB-OD1 3.4Å; S72-D74 PolarHBondContact O-N 3.43Å; S72-D74 VanDerWaalsContact O-N 3.14Å; S72-D74 PolarHBondContact OG-OD1 3.21Å; S72-G75 PolarHBondContact O-N 3.42Å; S72-R76 PolarHBondContact OG-N 2.89Å; S72-F77 PolarHBondContact N-O 3.15Å; S72-F77 PolarHBondContact OG-N 3.37Å; S72-F77 PolarHBondContact OG-O 3.48Å
73E93.7Very high94.8Very high208 Ų20855.1 Ų55.197%0.97232%0.321SS*.THydrogen-bonded Turntrans-56.2-32.9-179-62.4-171.216200113.4
74D93.9Very high94.9Very high88 Ų8852.9 Ų52.947%0.47130%0.297SS..THydrogen-bonded Turntrans-89.4-0179.563.52.9000114.3S72 R76S72-D74 WeakPolarHBondContact CB-OD1 3.4Å; S72-D74 PolarHBondContact O-N 3.43Å; S72-D74 VanDerWaalsContact O-N 3.14Å; S72-D74 PolarHBondContact OG-OD1 3.21Å; D74-R76 HydrophobicContact CB-CG 4.5Å; D74-R76 PolarHBondContact O-N 3.41Å; D74-R76 PolarHBondContact OD1-N 2.83Å; D74-R76 VanDerWaalsContact OD1-N 3.1Å; D74-R76 IonicContact OD1-NE 3.98Å; D74-R76 IonicContact OD2-CZ 3.14Å; D74-R76 IonicContact OD2-NE 2.67Å; D74-R76 PolarHBondContact OD2-NE 3.43Å; D74-R76 IonicContact OD2-NH2 2.83Å; D74-R76 PolarHBondContact OD2-NH2 3.12Å
75G95.2Very high95Very high37 Ų3755.6 Ų55.638%0.38130%0.302SS..SBendtrans77.9-1.2179.500000115.3S72S72-G75 PolarHBondContact O-N 3.42Å
76R96.5Very high95.1Very high44 Ų4452.6 Ų52.617%0.16628%0.284CS..  trans-85.6-28.3-169.6-67.3-169.3-59.3120.15.2114.2S72 D74 M86 T87 N88 D93S72-R76 PolarHBondContact OG-N 2.89Å; D74-R76 HydrophobicContact CB-CG 4.5Å; D74-R76 PolarHBondContact O-N 3.41Å; D74-R76 PolarHBondContact OD1-N 2.83Å; D74-R76 VanDerWaalsContact OD1-N 3.1Å; D74-R76 IonicContact OD1-NE 3.98Å; D74-R76 IonicContact OD2-CZ 3.14Å; D74-R76 IonicContact OD2-NE 2.67Å; D74-R76 PolarHBondContact OD2-NE 3.43Å; D74-R76 IonicContact OD2-NH2 2.83Å; D74-R76 PolarHBondContact OD2-NH2 3.12Å; R76-M86 CarbonylContact O-C 3.47Å; R76-M86 WeakPolarHBondContact O-CA 3.23Å; R76-T87 WeakPolarHBondContact CA-OG1 3.44Å; R76-T87 WeakPolarHBondContact CB-O 3.47Å; R76-T87 PolarHBondContact O-N 2.94Å; R76-T87 PolarHBondContact O-OG1 3.19Å; R76-T87 VanDerWaalsContact O-OG1 3.06Å; R76-N88 PolarHBondContact NH1-O 3.01Å; R76-D93 IonicContact CZ-OD1 3.67Å; R76-D93 IonicContact CZ-OD2 3.66Å; R76-D93 IonicContact NH1-OD1 3.38Å; R76-D93 PolarHBondContact NH1-OD1 3.21Å; R76-D93 IonicContact NH1-OD2 2.72Å; R76-D93 PolarHBondContact NH1-OD2 3.22Å; R76-D93 IonicContact NH2-OD1 3.02Å; R76-D93 PolarHBondContact NH2-OD1 3.27Å; R76-D93 IonicContact NH2-OD2 3.75Å
77F97.9Very high95.1Very high4 Ų455 Ų552%0.01830%0.299CS..EExtended strand (participates in β ladder)trans-113.6123-178.6-59.3-91.6000109.7L60 F61 L66 T71 S72 L84 R85 M86 L89 D93 Y97L60-F77 HydrophobicContact CD1-CB 3.96Å; L60-F77 HydrophobicContact CD1-CD1 4.33Å; L60-F77 HydrophobicContact CD1-CD2 4.1Å; L60-F77 HydrophobicContact CD1-CG 3.88Å; L60-F77 HydrophobicContact CD2-CB 4.49Å; L60-F77 HydrophobicContact CD2-CD1 4.36Å; F61-F77 HydrophobicContact CE1-CE2 4.31Å; F61-F77 AromaticContact CE1-CZ 3.99Å; F61-F77 HydrophobicContact CE1-CZ 3.99Å; L66-F77 HydrophobicContact CD1-CB 3.77Å; T71-F77 CarbonylContact C-O 3.56Å; T71-F77 VanDerWaalsContact CA-O 3.25Å; T71-F77 WeakPolarHBondContact CA-O 3.38Å; T71-F77 WeakPolarHBondContact CG2-O 3.48Å; S72-F77 PolarHBondContact N-O 3.15Å; S72-F77 PolarHBondContact OG-N 3.37Å; S72-F77 PolarHBondContact OG-O 3.48Å; F77-L84 HydrophobicContact CB-CD1 4.3Å; F77-R85 CarbonylContact C-O 3.54Å; F77-R85 VanDerWaalsContact CA-O 3.3Å; F77-R85 WeakPolarHBondContact CA-O 3.5Å; F77-M86 HydrophobicContact CD1-CB 3.99Å; F77-M86 HydrophobicContact CD1-CG 3.68Å; F77-M86 HydrophobicContact CD1-SD 4.46Å; F77-M86 HydrophobicContact CE1-CB 3.91Å; F77-M86 HydrophobicContact CE1-CG 3.82Å; F77-M86 HydrophobicContact CE1-SD 4.17Å; F77-L89 HydrophobicContact CE1-CD2 4.29Å; F77-L89 HydrophobicContact CZ-CD2 4.34Å; F77-D93 HydrophobicContact CZ-CB 4.14Å; F77-Y97 HydrophobicContact CD1-CE1 4.22Å; F77-Y97 AromaticContact CE1-CE1 3.9Å; F77-Y97 HydrophobicContact CE1-CE1 3.9Å; F77-Y97 WeakPolarHBondContact CE1-OH 3.42Å
78I97.3Very high95.2Very high45 Ų4555.1 Ų55.123%0.23130%0.3CS..EExtended strand (participates in β ladder)trans-128129.8-177.5-53.2169.5000107.9T71 E80 L84 R85T71-I78 HydrophobicContact CG2-CG1 3.76Å; I78-E80 HydrophobicContact CG2-CG 3.94Å; I78-L84 CarbonylContact O-C 3.57Å; I78-L84 WeakPolarHBondContact O-CA 3.29Å; I78-R85 HydrophobicContact CB-CB 4.44Å; I78-R85 PolarHBondContact N-O 3.06Å; I78-R85 PolarHBondContact O-N 3.43Å
79N95.6Very high95.5Very high0 Ų052.5 Ų52.50%029%0.286CS..EExtended strand (participates in β ladder)trans-100116.5170.1178.516.5000109.4L56 L66 L67 N68 G69 N70 G82L56-N79 PolarHBondContact O-ND2 2.72Å; L66-N79 HydrophobicContact CB-CB 3.93Å; L66-N79 PolarHBondContact O-ND2 2.72Å; L67-N79 VanDerWaalsContact C-ND2 3.28Å; L67-N79 PolarHBondContact O-ND2 2.85Å; N68-N79 PolarHBondContact N-ND2 2.89Å; G69-N79 VanDerWaalsContact CA-O 3.29Å; G69-N79 WeakPolarHBondContact CA-O 3.43Å; G69-N79 PolarHBondContact N-O 2.67Å; N70-N79 PolarHBondContact O-N 3.06Å; N79-G82 PolarHBondContact OD1-N 3.38Å
80E93.1Very high95.7Very high86 Ų8652.3 Ų52.340%0.40227%0.274SS..EExtended strand (participates in β ladder)trans-125.1110.8173.8-71.2175.6163.500109.4I78 G82 I83 R85I78-E80 HydrophobicContact CG2-CG 3.94Å; E80-G82 VanDerWaalsContact C-N 3.26Å; E80-G82 PolarHBondContact O-N 3.09Å; E80-I83 PolarHBondContact N-O 3.3Å; E80-I83 WeakPolarHBondContact O-CA 3.4Å; E80-I83 VanDerWaalsContact O-CB 3.25Å; E80-I83 WeakPolarHBondContact O-CB 3.35Å; E80-I83 PolarHBondContact O-N 3.06Å; E80-R85 IonicContact OE2-CZ 3.78Å; E80-R85 IonicContact OE2-NE 2.92Å; E80-R85 PolarHBondContact OE2-NE 3.46Å; E80-R85 IonicContact OE2-NH2 2.84Å
81D90.1Very high95.8Very high93 Ų9352.4 Ų52.450%0.49727%0.274SS..THydrogen-bonded Turntrans48.844.5175.7-59.8-40.8000113.3N53 N68 I83N53-D81 HydrophobicContact CB-CB 4.29Å; N53-D81 WeakPolarHBondContact CB-O 3.22Å; N53-D81 PolarHBondContact ND2-O 2.77Å; N68-D81 PolarHBondContact ND2-OD1 2.89Å; N68-D81 WeakPolarHBondContact OD1-CA 3.15Å; N68-D81 PolarHBondContact OD1-N 2.7Å; N68-D81 PolarHBondContact OD1-OD1 3.2Å; D81-I83 VanDerWaalsContact C-N 3.29Å; D81-I83 PolarHBondContact O-N 3.32Å
82G92.2Very high95.8Very high0 Ų053.8 Ų53.80%028%0.284CS..THydrogen-bonded Turntrans85.2-5.4-178.700000114.4C45 W58 N79 E80C45-G82 WeakPolarHBondContact CB-O 3.14Å; C45-G82 PolarHBondContact N-O 2.85Å; W58-G82 PolarHBondContact NE1-O 3.47Å; N79-G82 PolarHBondContact OD1-N 3.38Å; E80-G82 VanDerWaalsContact C-N 3.26Å; E80-G82 PolarHBondContact O-N 3.09Å
83I94.7Very high95.8Very high43 Ų4353.3 Ų53.322%0.22128%0.28CS..EExtended strand (participates in β ladder)trans-92.1111.1175.2-53.5173.7000109.3F43 E44 E80 D81 R85F43-I83 CarbonylContact O-C 3.53Å; F43-I83 WeakPolarHBondContact O-CA 3.41Å; E44-I83 HydrophobicContact CG-CG1 4.17Å; E80-I83 PolarHBondContact N-O 3.3Å; E80-I83 WeakPolarHBondContact O-CA 3.4Å; E80-I83 VanDerWaalsContact O-CB 3.25Å; E80-I83 WeakPolarHBondContact O-CB 3.35Å; E80-I83 PolarHBondContact O-N 3.06Å; D81-I83 VanDerWaalsContact C-N 3.29Å; D81-I83 PolarHBondContact O-N 3.32Å; I83-R85 HydrophobicContact CG2-CG 4.26Å; I83-R85 PolarHBondContact O-N 3.03Å
84L97.5Very high96Very high0 Ų044.9 Ų44.90%024%0.244CC..EExtended strand (participates in β ladder)trans-83.8110.1170.3178.462.9000109.6I42 F43 W58 L60 L66 F77 I78 M86 Y97I42-L84 CarbonylContact C-O 3.59Å; I42-L84 VanDerWaalsContact CA-O 3.24Å; I42-L84 WeakPolarHBondContact CA-O 3.34Å; F43-L84 HydrophobicContact CB-CB 4.36Å; F43-L84 HydrophobicContact CD2-CD2 4.35Å; F43-L84 PolarHBondContact N-O 3.45Å; F43-L84 PolarHBondContact O-N 3.32Å; W58-L84 HydrophobicContact CB-CD1 4.47Å; W58-L84 HydrophobicContact CD2-CB 3.81Å; W58-L84 HydrophobicContact CD2-CD2 3.94Å; W58-L84 HydrophobicContact CD2-CG 4.42Å; W58-L84 HydrophobicContact CE3-CB 4.49Å; W58-L84 HydrophobicContact CE3-CD2 3.9Å; W58-L84 HydrophobicContact CG-CB 3.94Å; W58-L84 HydrophobicContact CG-CD1 4.44Å; W58-L84 HydrophobicContact CG-CD2 4.24Å; W58-L84 HydrophobicContact CG-CG 4.44Å; W58-L84 HydrophobicContact CZ2-CB 4.01Å; W58-L84 HydrophobicContact CZ3-CD2 4.36Å; L60-L84 HydrophobicContact CD2-CD1 4.04Å; L60-L84 HydrophobicContact CD2-CD2 4.11Å; L66-L84 HydrophobicContact CD1-CD1 4.16Å; F77-L84 HydrophobicContact CB-CD1 4.3Å; I78-L84 CarbonylContact O-C 3.57Å; I78-L84 WeakPolarHBondContact O-CA 3.29Å; L84-M86 HydrophobicContact CD2-CG 4.31Å; L84-M86 HydrophobicContact CD2-SD 4.23Å; L84-M86 HydrophobicContact CG-CG 3.97Å; L84-M86 HydrophobicContact CG-SD 4.48Å; L84-Y97 HydrophobicContact CD2-CD1 3.55Å; L84-Y97 HydrophobicContact CD2-CE1 4.12Å; L84-Y97 HydrophobicContact CD2-CG 4.28Å
85R97.8Very high96.1Very high107 Ų10741.9 Ų41.940%0.40424%0.235SC..EExtended strand (participates in β ladder)trans-93.8131.2171.4-60.3178.6-179.3-78-4109.6I42 F77 I78 E80 I83I42-R85 HydrophobicContact CG2-CG 4.24Å; F77-R85 CarbonylContact C-O 3.54Å; F77-R85 VanDerWaalsContact CA-O 3.3Å; F77-R85 WeakPolarHBondContact CA-O 3.5Å; I78-R85 HydrophobicContact CB-CB 4.44Å; I78-R85 PolarHBondContact N-O 3.06Å; I78-R85 PolarHBondContact O-N 3.43Å; E80-R85 IonicContact OE2-CZ 3.78Å; E80-R85 IonicContact OE2-NE 2.92Å; E80-R85 PolarHBondContact OE2-NE 3.46Å; E80-R85 IonicContact OE2-NH2 2.84Å; I83-R85 HydrophobicContact CG2-CG 4.26Å; I83-R85 PolarHBondContact O-N 3.03Å
86M97.7Very high96.3Very high1 Ų145.4 Ų45.41%0.00524%0.241CC..EExtended strand (participates in β ladder)trans-125.1129.2-178.4-45.7173-74.300108.4S40 G41 F43 R76 F77 L84 L89 Y97 L112S40-M86 CarbonylContact C-O 3.58Å; S40-M86 WeakPolarHBondContact CA-O 3.39Å; S40-M86 VanDerWaalsContact CB-O 3.22Å; S40-M86 WeakPolarHBondContact CB-O 3.38Å; G41-M86 PolarHBondContact N-O 3.06Å; G41-M86 PolarHBondContact O-N 2.79Å; F43-M86 HydrophobicContact CD2-CE 3.63Å; F43-M86 HydrophobicContact CD2-SD 3.97Å; F43-M86 HydrophobicContact CE2-CE 3.59Å; F43-M86 HydrophobicContact CE2-SD 3.96Å; F43-M86 HydrophobicContact CZ-CE 4.48Å; R76-M86 CarbonylContact O-C 3.47Å; R76-M86 WeakPolarHBondContact O-CA 3.23Å; F77-M86 HydrophobicContact CD1-CB 3.99Å; F77-M86 HydrophobicContact CD1-CG 3.68Å; F77-M86 HydrophobicContact CD1-SD 4.46Å; F77-M86 HydrophobicContact CE1-CB 3.91Å; F77-M86 HydrophobicContact CE1-CG 3.82Å; F77-M86 HydrophobicContact CE1-SD 4.17Å; L84-M86 HydrophobicContact CD2-CG 4.31Å; L84-M86 HydrophobicContact CD2-SD 4.23Å; L84-M86 HydrophobicContact CG-CG 3.97Å; L84-M86 HydrophobicContact CG-SD 4.48Å; M86-L89 HydrophobicContact CB-CD2 3.89Å; M86-L89 HydrophobicContact CB-CG 4.44Å; M86-Y97 HydrophobicContact SD-CE1 4.33Å; M86-L112 HydrophobicContact CE-CD1 4.29Å; M86-L112 HydrophobicContact CE-CD2 4.25Å; M86-L112 HydrophobicContact SD-CD2 3.77Å
87T97.5Very high96.3Very high56 Ų5643.3 Ų43.334%0.34423%0.233SC..  trans-127147.9-176.559.80000111.5R76 L89R76-T87 WeakPolarHBondContact CA-OG1 3.44Å; R76-T87 WeakPolarHBondContact CB-O 3.47Å; R76-T87 PolarHBondContact O-N 2.94Å; R76-T87 PolarHBondContact O-OG1 3.19Å; R76-T87 VanDerWaalsContact O-OG1 3.06Å; T87-L89 PolarHBondContact O-N 3.14Å
88N96.9Very high96.3Very high82 Ų8245.1 Ų45.144%0.43924%0.243SC..SBendtrans50.658.9177.4-166.919.4000112.4H38 E39 R76H38-N88 PolarHBondContact CD2-OD1 3.27Å; H38-N88 VanDerWaalsContact CD2-OD1 3.27Å; E39-N88 PolarHBondContact O-N 3.15Å; R76-N88 PolarHBondContact NH1-O 3.01Å
89L97.8Very high96.2Very high0 Ų043 Ų430%023%0.232CC..  trans-67.5144.5-174.5-72170.7000112.8L35 V37 H38 E39 F77 M86 T87 D93 L112 V114L35-L89 HydrophobicContact CB-CD1 3.96Å; L35-L89 HydrophobicContact CD1-CD1 3.46Å; L35-L89 VanDerWaalsContact CD1-CD1 3.46Å; L35-L89 HydrophobicContact CG-CD1 4.36Å; V37-L89 CarbonylContact C-O 3.59Å; V37-L89 WeakPolarHBondContact CA-O 3.22Å; V37-L89 WeakPolarHBondContact CG1-O 3.48Å; H38-L89 PolarHBondContact N-O 2.83Å; E39-L89 WeakPolarHBondContact O-CB 3.49Å; E39-L89 WeakPolarHBondContact O-CG 3.3Å; E39-L89 PolarHBondContact O-N 2.93Å; F77-L89 HydrophobicContact CE1-CD2 4.29Å; F77-L89 HydrophobicContact CZ-CD2 4.34Å; M86-L89 HydrophobicContact CB-CD2 3.89Å; M86-L89 HydrophobicContact CB-CG 4.44Å; T87-L89 PolarHBondContact O-N 3.14Å; L89-D93 HydrophobicContact CD2-CB 4.12Å; L89-L112 HydrophobicContact CD1-CD1 4.4Å; L89-L112 HydrophobicContact CD1-CD2 4.28Å; L89-L112 HydrophobicContact CD2-CD2 3.9Å; L89-V114 HydrophobicContact CB-CG1 4.2Å; L89-V114 HydrophobicContact CB-CG2 4.05Å; L89-V114 HydrophobicContact CD1-CG2 4.32Å; L89-V114 HydrophobicContact CD2-CG2 4.47Å
90T96.8Very high96.1Very high49 Ų4944.6 Ų44.630%0.30124%0.24SC..  trans-122.3162.2178.368.10000110.8D93 V114T90-D93 WeakPolarHBondContact CA-OD2 3.45Å; T90-D93 WeakPolarHBondContact CB-OD2 3.38Å; T90-D93 PolarHBondContact N-OD2 3.02Å; T90-D93 WeakPolarHBondContact O-CB 3.36Å; T90-D93 PolarHBondContact O-N 3.41Å; T90-D93 VanDerWaalsContact OG1-CG 3.26Å; T90-D93 PolarHBondContact OG1-OD2 2.9Å; T90-V114 WeakPolarHBondContact O-CB 3.34Å; T90-V114 WeakPolarHBondContact O-CG1 3.43Å; T90-V114 WeakPolarHBondContact O-CG2 3.25Å
91I96.8Very high96Very high77 Ų7740.8 Ų40.840%0.39522%0.222SC..G310 helixtrans-56.1-43.2-178-63.1-70.9000113V37 D93 S94 V114 I116V37-I91 HydrophobicContact CG2-CD1 3.61Å; V37-I91 HydrophobicContact CG2-CG1 3.8Å; I91-D93 PolarHBondContact O-N 2.88Å; I91-S94 WeakPolarHBondContact O-CB 3.43Å; I91-S94 PolarHBondContact O-N 2.96Å; I91-S94 VanDerWaalsContact O-N 3.15Å; I91-S94 PolarHBondContact O-OG 2.97Å; I91-V114 HydrophobicContact CD1-CG1 4.39Å; I91-I116 HydrophobicContact CD1-CD1 4.2Å; I91-I116 HydrophobicContact CD1-CG1 3.89Å; I91-I116 HydrophobicContact CG1-CD1 4.22Å; I91-I116 HydrophobicContact CG1-CG1 4.35Å
92P96Very high95.9Very high96 Ų9640 Ų4062%0.62322%0.218SC*.G310 helixtrans-62.6-21.9176.6-2536.2000115.1F61 S94F61-P92 WeakPolarHBondContact CE2-O 3.25Å; P92-S94 PolarHBondContact O-N 3.1Å
93D97Very high95.6Very high3 Ų347.4 Ų47.42%0.01625%0.252CS..G310 helixtrans-71.5-5.5176.8-54.3-50000112.1F61 R76 F77 L89 T90 I91 G95 Y97 V114F61-D93 HydrophobicContact CE1-CB 4.08Å; F61-D93 HydrophobicContact CZ-CB 4.3Å; F61-D93 WeakPolarHBondContact CZ-OD1 3.46Å; R76-D93 IonicContact CZ-OD1 3.67Å; R76-D93 IonicContact CZ-OD2 3.66Å; R76-D93 IonicContact NH1-OD1 3.38Å; R76-D93 PolarHBondContact NH1-OD1 3.21Å; R76-D93 IonicContact NH1-OD2 2.72Å; R76-D93 PolarHBondContact NH1-OD2 3.22Å; R76-D93 IonicContact NH2-OD1 3.02Å; R76-D93 PolarHBondContact NH2-OD1 3.27Å; R76-D93 IonicContact NH2-OD2 3.75Å; F77-D93 HydrophobicContact CZ-CB 4.14Å; L89-D93 HydrophobicContact CD2-CB 4.12Å; T90-D93 WeakPolarHBondContact CA-OD2 3.45Å; T90-D93 WeakPolarHBondContact CB-OD2 3.38Å; T90-D93 PolarHBondContact N-OD2 3.02Å; T90-D93 WeakPolarHBondContact O-CB 3.36Å; T90-D93 PolarHBondContact O-N 3.41Å; T90-D93 VanDerWaalsContact OG1-CG 3.26Å; T90-D93 PolarHBondContact OG1-OD2 2.9Å; I91-D93 PolarHBondContact O-N 2.88Å; D93-G95 PolarHBondContact O-N 3.24Å; D93-Y97 PolarHBondContact O-OH 2.57Å; D93-V114 HydrophobicContact CB-CG2 4.46Å
94S97.7Very high95Very high31 Ų3149.9 Ų49.922%0.21726%0.264CS..  trans-65.3130.2173.1-56.80000110.8I91 P92 L112 V114I91-S94 WeakPolarHBondContact O-CB 3.43Å; I91-S94 PolarHBondContact O-N 2.96Å; I91-S94 VanDerWaalsContact O-N 3.15Å; I91-S94 PolarHBondContact O-OG 2.97Å; P92-S94 PolarHBondContact O-N 3.1Å; S94-L112 CarbonylContact C-O 3.52Å; S94-L112 WeakPolarHBondContact CA-O 3.13Å; S94-V114 WeakPolarHBondContact OG-CA 3.44Å; S94-V114 WeakPolarHBondContact OG-CB 3.37Å; S94-V114 PolarHBondContact OG-N 2.92Å; S94-V114 PolarHBondContact OG-O 2.78Å
95G96.9Very high94.5Very high26 Ų2656.1 Ų56.127%0.26830%0.298SS..EExtended strand (participates in β ladder)trans168.3-161-179.800000113.6D93 L112D93-G95 PolarHBondContact O-N 3.24Å; G95-L112 PolarHBondContact N-O 3.41Å; G95-L112 PolarHBondContact O-N 2.94Å
96E97.7Very high94.1Very high111 Ų11153.5 Ų53.552%0.51929%0.294SS..EExtended strand (participates in β ladder)trans-100.3136.3176.9-62.4-176.1160.400109.3F61 T109 A110 H111F61-E96 WeakPolarHBondContact CA-O 3.4Å; F61-E96 PolarHBondContact N-O 2.92Å; E96-T109 HydrophobicContact CB-CG2 3.95Å; E96-T109 HydrophobicContact CG-CG2 4.23Å; E96-A110 WeakPolarHBondContact CA-O 3.42Å; E96-H111 IonicContact OE1-CE1 3.77Å; E96-H111 PolarHBondContact OE1-CE1 3.48Å; E96-H111 VanDerWaalsContact OE1-CE1 3.24Å; E96-H111 IonicContact OE1-ND1 3.24Å
97Y98.1Very high93.9Very high0 Ų057.5 Ų57.50%032%0.318CS..EExtended strand (participates in β ladder)trans-122.3118.8178-70.2-102.4000107.1F43 I59 L60 F61 F77 L84 M86 D93 A110 L112F43-Y97 HydrophobicContact CE2-CD2 4.48Å; I59-Y97 CarbonylContact O-C 3.55Å; I59-Y97 WeakPolarHBondContact O-CA 3.49Å; L60-Y97 HydrophobicContact CB-CD1 4.33Å; L60-Y97 HydrophobicContact CB-CE1 4.15Å; L60-Y97 HydrophobicContact CD2-CD1 3.76Å; L60-Y97 HydrophobicContact CD2-CE1 3.8Å; F61-Y97 HydrophobicContact CB-CE2 4.35Å; F61-Y97 AromaticContact CD1-CE1 3.97Å; F61-Y97 HydrophobicContact CD1-CE1 3.97Å; F61-Y97 HydrophobicContact CD1-CE2 4.33Å; F61-Y97 AromaticContact CD1-CZ 3.6Å; F61-Y97 WeakPolarHBondContact CD1-OH 3.27Å; F77-Y97 HydrophobicContact CD1-CE1 4.22Å; F77-Y97 AromaticContact CE1-CE1 3.9Å; F77-Y97 HydrophobicContact CE1-CE1 3.9Å; F77-Y97 WeakPolarHBondContact CE1-OH 3.42Å; L84-Y97 HydrophobicContact CD2-CD1 3.55Å; L84-Y97 HydrophobicContact CD2-CE1 4.12Å; L84-Y97 HydrophobicContact CD2-CG 4.28Å; M86-Y97 HydrophobicContact SD-CE1 4.33Å; D93-Y97 PolarHBondContact O-OH 2.57Å; Y97-A110 PolarHBondContact N-O 2.88Å; Y97-A110 PolarHBondContact O-N 2.81Å; Y97-L112 HydrophobicContact CD2-CB 3.93Å; Y97-L112 HydrophobicContact CE2-CB 3.57Å; Y97-L112 HydrophobicContact CE2-CD2 3.7Å; Y97-L112 HydrophobicContact CE2-CG 4.28Å
98N97.4Very high93.7Very high41 Ų4156.1 Ų56.122%0.21931%0.31CS..EExtended strand (participates in β ladder)trans-101.4122.1-177-62-43.7000109.6W58 I59 V108 T109W58-N98 CarbonylContact C-O 3.54Å; W58-N98 WeakPolarHBondContact CA-O 3.38Å; I59-N98 HydrophobicContact CB-CB 4.23Å; I59-N98 PolarHBondContact N-O 2.96Å; I59-N98 PolarHBondContact O-N 2.83Å; N98-V108 CarbonylContact C-O 3.56Å; N98-V108 WeakPolarHBondContact CA-O 3.19Å; N98-T109 VanDerWaalsContact OD1-CB 3.32Å; N98-T109 WeakPolarHBondContact OD1-CB 3.41Å; N98-T109 VanDerWaalsContact OD1-CG2 3.28Å; N98-T109 WeakPolarHBondContact OD1-CG2 3.2Å; N98-T109 PolarHBondContact OD1-OG1 2.91Å
99C95.4Very high93.7Very high0 Ų054.5 Ų54.50%030%0.303CS..EExtended strand (participates in β ladder)trans-90128.5164.5174.30000108.6C45 R57 W58 T107 V108C45-C99 HydrophobicContact CB-CB 3.59Å; C45-C99 WeakPolarHBondContact CB-SG 3.24Å; C45-C99 WeakPolarHBondContact SG-CB 3.43Å; C45-C99 CovalentContact SG-SG 2.02Å; C45-C99 PolarHBondContact SG-SG 2.87Å; R57-C99 CarbonylContact O-C 3.59Å; R57-C99 WeakPolarHBondContact O-CA 3.33Å; W58-C99 HydrophobicContact CD2-CB 3.96Å; W58-C99 HydrophobicContact CE3-CB 3.86Å; W58-C99 HydrophobicContact CH2-CB 3.79Å; W58-C99 HydrophobicContact CZ2-CB 3.86Å; W58-C99 HydrophobicContact CZ3-CB 3.76Å; C99-T107 CarbonylContact O-C 3.54Å; C99-T107 WeakPolarHBondContact O-CA 3.43Å; C99-V108 HydrophobicContact CB-CG1 3.7Å; C99-V108 PolarHBondContact N-O 2.89Å; C99-V108 PolarHBondContact O-N 2.92Å
100E94Very high93.8Very high35 Ų3554.5 Ų54.516%0.16430%0.303CS..EExtended strand (participates in β ladder)trans-123.5138.9178-51.9-169.3154.500110.6R57 I59 T106 T107R57-E100 HydrophobicContact CG-CB 3.94Å; R57-E100 IonicContact CZ-OE2 3.66Å; R57-E100 PolarHBondContact N-O 3.4Å; R57-E100 IonicContact NE-OE2 3.12Å; R57-E100 PolarHBondContact NE-OE2 2.94Å; R57-E100 IonicContact NH2-OE2 2.62Å; R57-E100 PolarHBondContact NH2-OE2 3.49Å; R57-E100 PolarHBondContact O-N 2.88Å; I59-E100 HydrophobicContact CD1-CG 4.02Å; I59-E100 VanDerWaalsContact CD1-OE1 3.29Å; I59-E100 WeakPolarHBondContact CD1-OE1 3.32Å; I59-E100 HydrophobicContact CG1-CG 4.47Å; E100-T106 VanDerWaalsContact CA-O 3.32Å; E100-T106 WeakPolarHBondContact CA-O 3.13Å; E100-T107 HydrophobicContact CB-CG2 4.15Å; E100-T107 HydrophobicContact CG-CG2 3.54Å; E100-T107 WeakPolarHBondContact OE1-CG2 3.43Å
101N90.6Very high93.8Very high5 Ų555.9 Ų55.93%0.02731%0.306CS..EExtended strand (participates in β ladder)trans-94.5124168.5-178.4-83.8000109.6L26 F47 L56 E103 I104 N105 T106L26-N101 HydrophobicContact CD2-CB 4.27Å; F47-N101 VanDerWaalsContact CE2-ND2 3.33Å; F47-N101 WeakPolarHBondContact CE2-ND2 3.21Å; F47-N101 HydrophobicContact CZ-CB 3.99Å; F47-N101 WeakPolarHBondContact CZ-ND2 3.29Å; L56-N101 HydrophobicContact CD2-CB 3.89Å; N101-E103 VanDerWaalsContact C-N 3.33Å; N101-E103 PolarHBondContact O-N 2.92Å; N101-E103 WeakPolarHBondContact OD1-CA 3.25Å; N101-E103 WeakPolarHBondContact OD1-CB 3.37Å; N101-E103 PolarHBondContact OD1-N 3Å; N101-I104 PolarHBondContact OD1-N 2.88Å; N101-N105 WeakPolarHBondContact O-CA 3.44Å; N101-N105 PolarHBondContact O-N 2.87Å; N101-T106 PolarHBondContact N-O 2.89Å
102L87.6Confident93.9Very high78 Ų7852.5 Ų52.541%0.40829%0.289SS..THydrogen-bonded Turntrans-72.8-22.5-176.7-67.9174.8000114.2D55 R57D55-L102 HydrophobicContact CB-CB 4.4Å; D55-L102 PolarHBondContact O-N 3.11Å; R57-L102 HydrophobicContact CG-CD2 4.39Å
103E84.8Confident94Very high155 Ų15554.2 Ų54.272%0.72429%0.286SS*.THydrogen-bonded Turntrans-83.4-50.3-176.2-175.164.5-161.200111.6N101N101-E103 VanDerWaalsContact C-N 3.33Å; N101-E103 PolarHBondContact O-N 2.92Å; N101-E103 WeakPolarHBondContact OD1-CA 3.25Å; N101-E103 WeakPolarHBondContact OD1-CB 3.37Å; N101-E103 PolarHBondContact OD1-N 3Å
104I83.7Confident94Very high94 Ų9454.2 Ų54.248%0.48229%0.286SS..THydrogen-bonded Turntrans-91.4-10.4-178.3-43178.9000110.9F47 N101 T106F47-I104 HydrophobicContact CE1-CD1 4.04Å; F47-I104 HydrophobicContact CZ-CD1 3.93Å; N101-I104 PolarHBondContact OD1-N 2.88Å; I104-T106 HydrophobicContact CB-CG2 4.16Å; I104-T106 HydrophobicContact CG2-CG2 3.76Å; I104-T106 PolarHBondContact O-N 3.5Å
105N85.8Confident94Very high132 Ų13257.2 Ų57.271%0.70629%0.294SS*.THydrogen-bonded Turntrans58.234.7179.7-140.567.8000112.2N101N101-N105 WeakPolarHBondContact O-CA 3.44Å; N101-N105 PolarHBondContact O-N 2.87Å
106T89.3Confident94Very high52 Ų5261.7 Ų61.732%0.31931%0.31SS..EExtended strand (participates in β ladder)trans-97.5145.6177.650.70000110E100 N101 I104E100-T106 VanDerWaalsContact CA-O 3.32Å; E100-T106 WeakPolarHBondContact CA-O 3.13Å; N101-T106 PolarHBondContact N-O 2.89Å; I104-T106 HydrophobicContact CB-CG2 4.16Å; I104-T106 HydrophobicContact CG2-CG2 3.76Å; I104-T106 PolarHBondContact O-N 3.5Å
107T93.2Very high93.6Very high84 Ų8461.8 Ų61.852%0.51531%0.312SS..EExtended strand (participates in β ladder)trans-129.9133.3-175.168.10000109.8C99 E100C99-T107 CarbonylContact O-C 3.54Å; C99-T107 WeakPolarHBondContact O-CA 3.43Å; E100-T107 HydrophobicContact CB-CG2 4.15Å; E100-T107 HydrophobicContact CG-CG2 3.54Å; E100-T107 WeakPolarHBondContact OE1-CG2 3.43Å
108V95.1Very high93.2Very high27 Ų2765 Ų6516%0.16433%0.333CS..EExtended strand (participates in β ladder)trans-123136.8173.467.50000109.5L26 V28 N98 C99L26-V108 HydrophobicContact CD2-CB 4.28Å; L26-V108 HydrophobicContact CD2-CG1 3.87Å; L26-V108 HydrophobicContact CG-CB 4.36Å; L26-V108 HydrophobicContact CG-CG1 3.87Å; V28-V108 HydrophobicContact CB-CG1 3.91Å; V28-V108 HydrophobicContact CB-CG2 4.01Å; V28-V108 HydrophobicContact CG1-CG1 4.28Å; V28-V108 HydrophobicContact CG1-CG2 3.51Å; N98-V108 CarbonylContact C-O 3.56Å; N98-V108 WeakPolarHBondContact CA-O 3.19Å; C99-V108 HydrophobicContact CB-CG1 3.7Å; C99-V108 PolarHBondContact N-O 2.89Å; C99-V108 PolarHBondContact O-N 2.92Å
109T97.2Very high92.8Very high48 Ų4867.7 Ų67.729%0.29436%0.355SS..EExtended strand (participates in β ladder)trans-104.8129.7-175.4-560000110.6E96 N98E96-T109 HydrophobicContact CB-CG2 3.95Å; E96-T109 HydrophobicContact CG-CG2 4.23Å; N98-T109 VanDerWaalsContact OD1-CB 3.32Å; N98-T109 WeakPolarHBondContact OD1-CB 3.41Å; N98-T109 VanDerWaalsContact OD1-CG2 3.28Å; N98-T109 WeakPolarHBondContact OD1-CG2 3.2Å; N98-T109 PolarHBondContact OD1-OG1 2.91Å
110A97.9Very high92.5Very high0 Ų075 Ų750%038%0.383CS..EExtended strand (participates in β ladder)trans-107146.5168.100000110.6V28 I31 F43 W58 E96 Y97V28-A110 HydrophobicContact CG1-CB 4.36Å; V28-A110 HydrophobicContact CG2-CB 3.95Å; I31-A110 WeakPolarHBondContact O-CA 3.42Å; F43-A110 HydrophobicContact CD1-CB 3.77Å; F43-A110 HydrophobicContact CD2-CB 4.21Å; F43-A110 HydrophobicContact CE1-CB 3.74Å; F43-A110 HydrophobicContact CE2-CB 4.19Å; F43-A110 HydrophobicContact CG-CB 4Å; F43-A110 HydrophobicContact CZ-CB 3.96Å; W58-A110 HydrophobicContact CH2-CB 4.35Å; W58-A110 HydrophobicContact CZ3-CB 4.3Å; E96-A110 WeakPolarHBondContact CA-O 3.42Å; Y97-A110 PolarHBondContact N-O 2.88Å; Y97-A110 PolarHBondContact O-N 2.81Å
111H98.1Very high92.3Very high79 Ų7980 Ų8037%0.36641%0.41SS..EExtended strand (participates in β ladder)trans-113.5121.9-179-61.7-87.2000111.3I31 A32 Q33 E96I31-H111 PolarHBondContact O-N 2.99Å; A32-H111 CarbonylContact C-O 3.54Å; A32-H111 WeakPolarHBondContact CA-O 3.39Å; A32-H111 HydrophobicContact CB-CB 4.12Å; Q33-H111 PolarHBondContact N-O 2.99Å; E96-H111 IonicContact OE1-CE1 3.77Å; E96-H111 PolarHBondContact OE1-CE1 3.48Å; E96-H111 VanDerWaalsContact OE1-CE1 3.24Å; E96-H111 IonicContact OE1-ND1 3.24Å
112L98.4Very high92.4Very high6 Ų685.8 Ų85.83%0.03144%0.441CS..EExtended strand (participates in β ladder)trans-109.2126.5174.7-178.163.6000110.6Q33 L35 F43 M86 L89 S94 G95 Y97 V114Q33-L112 HydrophobicContact CB-CD1 4.07Å; L35-L112 HydrophobicContact CD1-CD1 3.98Å; L35-L112 HydrophobicContact CG-CD1 4.32Å; F43-L112 HydrophobicContact CE2-CB 4.11Å; F43-L112 HydrophobicContact CZ-CB 4.21Å; F43-L112 HydrophobicContact CZ-CD1 4.49Å; M86-L112 HydrophobicContact CE-CD1 4.29Å; M86-L112 HydrophobicContact CE-CD2 4.25Å; M86-L112 HydrophobicContact SD-CD2 3.77Å; L89-L112 HydrophobicContact CD1-CD1 4.4Å; L89-L112 HydrophobicContact CD1-CD2 4.28Å; L89-L112 HydrophobicContact CD2-CD2 3.9Å; S94-L112 CarbonylContact C-O 3.52Å; S94-L112 WeakPolarHBondContact CA-O 3.13Å; G95-L112 PolarHBondContact N-O 3.41Å; G95-L112 PolarHBondContact O-N 2.94Å; Y97-L112 HydrophobicContact CD2-CB 3.93Å; Y97-L112 HydrophobicContact CE2-CB 3.57Å; Y97-L112 HydrophobicContact CE2-CD2 3.7Å; Y97-L112 HydrophobicContact CE2-CG 4.28Å; L112-V114 HydrophobicContact CD2-CG2 4.04Å; L112-V114 HydrophobicContact CG-CG2 4.05Å
113K97.9Very high92.6Very high132 Ų13287.9 Ų87.957%0.57445%0.449SS*.EExtended strand (participates in β ladder)trans-115.8107.2170.4-174.260.3173.8178.20110.5Q33 A34 L35Q33-K113 PolarHBondContact O-N 2.81Å; A34-K113 CarbonylContact C-O 3.49Å; A34-K113 VanDerWaalsContact CA-O 3.25Å; A34-K113 WeakPolarHBondContact CA-O 3.42Å; L35-K113 PolarHBondContact N-O 3.48Å
114V98.1Very high93Very high2 Ų282.5 Ų82.51%0.01244%0.435CS..EExtended strand (participates in β ladder)trans-87.3129.3171.7-1700000109.3L35 V37 L89 T90 I91 D93 S94 L112L35-V114 CarbonylContact O-C 3.52Å; L35-V114 WeakPolarHBondContact O-CA 3.35Å; V37-V114 HydrophobicContact CG2-CG1 4.07Å; L89-V114 HydrophobicContact CB-CG1 4.2Å; L89-V114 HydrophobicContact CB-CG2 4.05Å; L89-V114 HydrophobicContact CD1-CG2 4.32Å; L89-V114 HydrophobicContact CD2-CG2 4.47Å; T90-V114 WeakPolarHBondContact O-CB 3.34Å; T90-V114 WeakPolarHBondContact O-CG1 3.43Å; T90-V114 WeakPolarHBondContact O-CG2 3.25Å; I91-V114 HydrophobicContact CD1-CG1 4.39Å; D93-V114 HydrophobicContact CB-CG2 4.46Å; S94-V114 WeakPolarHBondContact OG-CA 3.44Å; S94-V114 WeakPolarHBondContact OG-CB 3.37Å; S94-V114 PolarHBondContact OG-N 2.92Å; S94-V114 PolarHBondContact OG-O 2.78Å; L112-V114 HydrophobicContact CD2-CG2 4.04Å; L112-V114 HydrophobicContact CG-CG2 4.05Å
115Y97.5Very high93.6Very high95 Ų9581.4 Ų81.437%0.37344%0.435SS..EExtended strand (participates in β ladder)trans-134.5157.2-176.672.5-85.2000113.4A34 L35 R36 V37A34-Y115 HydrophobicContact CB-CD1 4.21Å; A34-Y115 HydrophobicContact CB-CE1 4.01Å; L35-Y115 WeakPolarHBondContact O-CD1 3.26Å; L35-Y115 PolarHBondContact O-N 2.71Å; R36-Y115 CarbonylContact C-O 3.59Å; R36-Y115 VanDerWaalsContact CA-O 3.23Å; R36-Y115 WeakPolarHBondContact CA-O 3.45Å; R36-Y115 HydrophobicContact CG-CD2 4.36Å; R36-Y115 HydrophobicContact CG-CE1 3.97Å; R36-Y115 HydrophobicContact CG-CE2 3.68Å; R36-Y115 VanDerWaalsContact CG-CZ 3.45Å; R36-Y115 WeakPolarHBondContact CG-OH 3.5Å; V37-Y115 PolarHBondContact N-O 2.94Å; V37-Y115 VanDerWaalsContact N-O 3.09Å
116I96Very high94.1Very high120 Ų12079.4 Ų79.462%0.61542%0.423SS*.PPolyproline II helixtrans-100.9129.7168.4-61.2165.7000106.5V37 I91 P118V37-I116 HydrophobicContact CG2-CD1 4.37Å; V37-I116 HydrophobicContact CG2-CG1 3.5Å; I91-I116 HydrophobicContact CD1-CD1 4.2Å; I91-I116 HydrophobicContact CD1-CG1 3.89Å; I91-I116 HydrophobicContact CG1-CD1 4.22Å; I91-I116 HydrophobicContact CG1-CG1 4.35Å; I116-P118 VanDerWaalsContact O-CD 3.27Å; I116-P118 WeakPolarHBondContact O-CD 3.29Å
117M90.4Very high94.5Very high112 Ų11280.9 Ų80.955%0.55243%0.432SS*.PPolyproline II helixtrans-64.5121.8170.872.8175.7-173.900108.1R36R36-M117 VanDerWaalsContact CZ-SD 3.58Å; R36-M117 PolarHBondContact NH2-SD 2.79Å
118P89.5Confident94.7Very high69 Ų6983 Ų8345%0.44844%0.44SS..PPolyproline II helixtrans-68143.8174.128.7-35.3000109.9I116 Y120I116-P118 VanDerWaalsContact O-CD 3.27Å; I116-P118 WeakPolarHBondContact O-CD 3.29Å; P118-Y120 HydrophobicContact CB-CE1 4.46Å; P118-Y120 HydrophobicContact CG-CE1 3.92Å; P118-Y120 HydrophobicContact CG-CE2 3.65Å; P118-Y120 WeakPolarHBondContact CG-OH 3.28Å; P118-Y120 WeakPolarHBondContact O-CD2 3.39Å; P118-Y120 WeakPolarHBondContact O-CE2 3.44Å; P118-Y120 PolarHBondContact O-N 3.48Å
119S88.6Confident94.8Very high96 Ų9684.3 Ų84.367%0.67145%0.453SS*.  trans-8395179.660.60000110.8L121S119-L121 PolarHBondContact O-N 2.96Å
120Y88.4Confident94.9Very high153 Ų15386.3 Ų86.360%0.646%0.461SS*.THydrogen-bonded Turntrans-76.85.1176.3-53.3-77.1000114.2P118 L122 G124P118-Y120 HydrophobicContact CB-CE1 4.46Å; P118-Y120 HydrophobicContact CG-CE1 3.92Å; P118-Y120 HydrophobicContact CG-CE2 3.65Å; P118-Y120 WeakPolarHBondContact CG-OH 3.28Å; P118-Y120 WeakPolarHBondContact O-CD2 3.39Å; P118-Y120 WeakPolarHBondContact O-CE2 3.44Å; P118-Y120 PolarHBondContact O-N 3.48Å; Y120-L122 VanDerWaalsContact C-N 3.35Å; Y120-L122 PolarHBondContact O-N 2.85Å; Y120-G124 PolarHBondContact O-N 2.83Å
121L90.3Very high94.8Very high141 Ų14190.7 Ų90.774%0.73849%0.485SS*.Hα-helixtrans-62-42.1-176.1-66.6178.9000111.8S119 S125S119-L121 PolarHBondContact O-N 2.96Å; L121-S125 WeakPolarHBondContact O-CB 3.32Å; L121-S125 PolarHBondContact O-N 2.78Å; L121-S125 PolarHBondContact O-OG 3.39Å
122L92Very high94.8Very high126 Ų12688.4 Ų88.466%0.6648%0.483SS*.Hα-helixtrans-67.2-51179.7179.864.3000111.3Y120 G124 S125 I126Y120-L122 VanDerWaalsContact C-N 3.35Å; Y120-L122 PolarHBondContact O-N 2.85Å; L122-G124 PolarHBondContact O-N 3.24Å; L122-S125 WeakPolarHBondContact O-CB 3.32Å; L122-S125 PolarHBondContact O-N 2.77Å; L122-S125 VanDerWaalsContact O-N 3.15Å; L122-I126 HydrophobicContact CD1-CD1 4.5Å; L122-I126 HydrophobicContact CG-CD1 4.24Å; L122-I126 WeakPolarHBondContact O-CG1 2.99Å; L122-I126 PolarHBondContact O-N 3.3Å
123E91.4Very high94.8Very high123 Ų12393 Ų9358%0.57551%0.506SS*.Hα-helixtrans-60.8-46.1179.4-65.7173.9-173.500111.2S125 I126 V127E123-S125 VanDerWaalsContact C-N 3.3Å; E123-S125 PolarHBondContact O-N 2.92Å; E123-I126 PolarHBondContact O-N 3.28Å; E123-V127 WeakPolarHBondContact O-CG2 3.4Å; E123-V127 PolarHBondContact O-N 2.76Å
124G94.3Very high94.8Very high42 Ų4291.4 Ų91.443%0.43350%0.504SS..Hα-helixtrans-60.8-38.6174.500000112.5Y120 L122 V127 L128Y120-G124 PolarHBondContact O-N 2.83Å; L122-G124 PolarHBondContact O-N 3.24Å; G124-V127 PolarHBondContact O-N 3.34Å; G124-L128 WeakPolarHBondContact O-CB 3.37Å; G124-L128 PolarHBondContact O-N 2.95Å
125S95.8Very high94.8Very high71 Ų7197.7 Ų97.750%0.49753%0.531SS..Hα-helixtrans-64.9-39.4175.7-62.90000112.2L121 L122 E123 L128 A129L121-S125 WeakPolarHBondContact O-CB 3.32Å; L121-S125 PolarHBondContact O-N 2.78Å; L121-S125 PolarHBondContact O-OG 3.39Å; L122-S125 WeakPolarHBondContact O-CB 3.32Å; L122-S125 PolarHBondContact O-N 2.77Å; L122-S125 VanDerWaalsContact O-N 3.15Å; E123-S125 VanDerWaalsContact C-N 3.3Å; E123-S125 PolarHBondContact O-N 2.92Å; S125-L128 PolarHBondContact O-N 2.93Å; S125-A129 WeakPolarHBondContact O-CB 3.22Å; S125-A129 PolarHBondContact O-N 2.93Å
126I96.6Very high94.9Very high89 Ų8998.7 Ų98.746%0.45654%0.541SS..Hα-helixtrans-63.2-48.6176.4-67.6164.3000110.3L122 E123 L128 A129 I130L122-I126 HydrophobicContact CD1-CD1 4.5Å; L122-I126 HydrophobicContact CG-CD1 4.24Å; L122-I126 WeakPolarHBondContact O-CG1 2.99Å; L122-I126 PolarHBondContact O-N 3.3Å; E123-I126 PolarHBondContact O-N 3.28Å; I126-L128 VanDerWaalsContact C-N 3.31Å; I126-L128 PolarHBondContact O-N 3.41Å; I126-A129 PolarHBondContact O-N 2.94Å; I126-I130 HydrophobicContact CG2-CD1 3.77Å; I126-I130 HydrophobicContact CG2-CG1 4.46Å; I126-I130 WeakPolarHBondContact O-CG1 2.93Å; I126-I130 PolarHBondContact O-N 2.7Å
127V96.9Very high95Very high83 Ų8397.7 Ų97.750%0.50354%0.537SS..Hα-helixtrans-59.7-43.8178.3174.20000110.8E123 G124 A129 I130 N131E123-V127 WeakPolarHBondContact O-CG2 3.4Å; E123-V127 PolarHBondContact O-N 2.76Å; G124-V127 PolarHBondContact O-N 3.34Å; V127-A129 PolarHBondContact O-N 3.36Å; V127-I130 PolarHBondContact O-N 2.83Å; V127-N131 WeakPolarHBondContact O-CB 3.35Å; V127-N131 PolarHBondContact O-N 2.86Å; V127-N131 PolarHBondContact O-ND2 2.8Å
128L97.5Very high95.3Very high129 Ų12997.8 Ų97.868%0.67553%0.534SS*.Hα-helixtrans-62-43.2177-173.567.2000111.9G124 S125 I126 G132G124-L128 WeakPolarHBondContact O-CB 3.37Å; G124-L128 PolarHBondContact O-N 2.95Å; S125-L128 PolarHBondContact O-N 2.93Å; I126-L128 VanDerWaalsContact C-N 3.31Å; I126-L128 PolarHBondContact O-N 3.41Å; L128-G132 PolarHBondContact O-N 2.85Å
129A98Very high95.8Very high54 Ų5497.8 Ų97.845%0.44653%0.53SS..Hα-helixtrans-64.6-45.9178.800000112.2S125 I126 V127 G132 I133S125-A129 WeakPolarHBondContact O-CB 3.22Å; S125-A129 PolarHBondContact O-N 2.93Å; I126-A129 PolarHBondContact O-N 2.94Å; V127-A129 PolarHBondContact O-N 3.36Å; A129-G132 PolarHBondContact O-N 2.85Å; A129-I133 WeakPolarHBondContact O-CG1 3.46Å; A129-I133 PolarHBondContact O-N 3.18Å
130I98.2Very high96.2Very high90 Ų9099.7 Ų99.746%0.46252%0.523SS..Hα-helixtrans-60.4-50.4177.8-68.5168.4000110.3I126 V127 G132 I133 L134I126-I130 HydrophobicContact CG2-CD1 3.77Å; I126-I130 HydrophobicContact CG2-CG1 4.46Å; I126-I130 WeakPolarHBondContact O-CG1 2.93Å; I126-I130 PolarHBondContact O-N 2.7Å; V127-I130 PolarHBondContact O-N 2.83Å; I130-G132 VanDerWaalsContact C-N 3.29Å; I130-G132 PolarHBondContact O-N 3.5Å; I130-I133 PolarHBondContact O-N 3.47Å; I130-L134 HydrophobicContact CG2-CD1 4.06Å; I130-L134 WeakPolarHBondContact O-CG 3.37Å; I130-L134 PolarHBondContact O-N 2.99Å
131N97.6Very high96.6Very high92 Ų9294.6 Ų94.649%0.49251%0.51SS..Hα-helixtrans-64.2-36.4179.5-71.8-18.4000111.8V127 L134 F135V127-N131 WeakPolarHBondContact O-CB 3.35Å; V127-N131 PolarHBondContact O-N 2.86Å; V127-N131 PolarHBondContact O-ND2 2.8Å; N131-L134 PolarHBondContact O-N 2.94Å; N131-F135 WeakPolarHBondContact O-CB 3.47Å; N131-F135 PolarHBondContact O-N 2.02Å
132G98.2Very high96.9Very high31 Ų3192.5 Ų92.532%0.3250%0.498SS..Hα-helixtrans-60.4-46.3172.600000112.6L128 A129 I130 F135 I136L128-G132 PolarHBondContact O-N 2.85Å; A129-G132 PolarHBondContact O-N 2.85Å; I130-G132 VanDerWaalsContact C-N 3.29Å; I130-G132 PolarHBondContact O-N 3.5Å; G132-F135 PolarHBondContact O-N 2.69Å; G132-I136 VanDerWaalsContact O-CG1 3.29Å; G132-I136 WeakPolarHBondContact O-CG1 3.47Å; G132-I136 PolarHBondContact O-N 2.94Å
133I98.4Very high97.2Very high102 Ų10290.3 Ų90.352%0.52349%0.486SS..Hα-helixtrans-62.8-46.5176.2-68.5166.2000110.7A129 I130 F135 I136 L137A129-I133 WeakPolarHBondContact O-CG1 3.46Å; A129-I133 PolarHBondContact O-N 3.18Å; I130-I133 PolarHBondContact O-N 3.47Å; I133-F135 VanDerWaalsContact C-N 3.3Å; I133-F135 PolarHBondContact O-N 2.84Å; I133-I136 PolarHBondContact O-N 2.81Å; I133-L137 HydrophobicContact CG2-CD1 4Å; I133-L137 HydrophobicContact CG2-CG 4.34Å; I133-L137 WeakPolarHBondContact O-CG 3.25Å; I133-L137 PolarHBondContact O-N 2.81Å
134L98Very high97.4Very high100 Ų10089.1 Ų89.152%0.52448%0.479SS..Hα-helixtrans-59.9-41.5177.7-70.6173.9000111.7I130 N131 L137 F138I130-L134 HydrophobicContact CG2-CD1 4.06Å; I130-L134 WeakPolarHBondContact O-CG 3.37Å; I130-L134 PolarHBondContact O-N 2.99Å; N131-L134 PolarHBondContact O-N 2.94Å; L134-L137 PolarHBondContact O-N 3.03Å; L134-F138 WeakPolarHBondContact O-CB 3.38Å; L134-F138 PolarHBondContact O-N 2.86Å
135F98.1Very high97.5Very high133 Ų13391 Ų9158%0.58348%0.482SS*.Hα-helixtrans-62.9-44.4175.2-176.2-103.9000111.7N131 G132 I133 L137 F138 I139N131-F135 WeakPolarHBondContact O-CB 3.47Å; N131-F135 PolarHBondContact O-N 2.02Å; G132-F135 PolarHBondContact O-N 2.69Å; I133-F135 VanDerWaalsContact C-N 3.3Å; I133-F135 PolarHBondContact O-N 2.84Å; F135-L137 VanDerWaalsContact C-N 3.35Å; F135-L137 PolarHBondContact O-N 3.42Å; F135-F138 WeakPolarHBondContact O-CB 3.33Å; F135-F138 PolarHBondContact O-N 3.42Å; F135-I139 HydrophobicContact CD1-CG1 4.26Å; F135-I139 HydrophobicContact CE1-CD1 4.46Å; F135-I139 HydrophobicContact CE1-CG1 3.89Å; F135-I139 HydrophobicContact CE2-CD1 4.22Å; F135-I139 HydrophobicContact CE2-CG1 4.25Å; F135-I139 HydrophobicContact CZ-CD1 3.97Å; F135-I139 HydrophobicContact CZ-CG1 3.89Å; F135-I139 WeakPolarHBondContact O-CG1 3.44Å; F135-I139 PolarHBondContact O-N 3.31Å
136I98.4Very high97.5Very high116 Ų11695.5 Ų95.560%0.59549%0.489SS*.Hα-helixtrans-60.6-44.5175.8-68.5165.7000111G132 I133 F138 I139 Y140G132-I136 VanDerWaalsContact O-CG1 3.29Å; G132-I136 WeakPolarHBondContact O-CG1 3.47Å; G132-I136 PolarHBondContact O-N 2.94Å; I133-I136 PolarHBondContact O-N 2.81Å; I136-F138 VanDerWaalsContact C-N 3.33Å; I136-F138 PolarHBondContact O-N 2.97Å; I136-I139 PolarHBondContact O-N 2.95Å; I136-Y140 VanDerWaalsContact O-CB 3.31Å; I136-Y140 WeakPolarHBondContact O-CB 2.83Å; I136-Y140 PolarHBondContact O-N 3.23Å
137L98.1Very high97.5Very high100 Ų10097.6 Ų97.652%0.52449%0.491SS..Hα-helixtrans-64.3-37.5177.6-69.5174.9000112.2I133 L134 F135 Y140 S141I133-L137 HydrophobicContact CG2-CD1 4Å; I133-L137 HydrophobicContact CG2-CG 4.34Å; I133-L137 WeakPolarHBondContact O-CG 3.25Å; I133-L137 PolarHBondContact O-N 2.81Å; L134-L137 PolarHBondContact O-N 3.03Å; F135-L137 VanDerWaalsContact C-N 3.35Å; F135-L137 PolarHBondContact O-N 3.42Å; L137-Y140 PolarHBondContact O-N 2.58Å; L137-S141 WeakPolarHBondContact O-CB 3.27Å; L137-S141 PolarHBondContact O-N 3.07Å; L137-S141 PolarHBondContact O-OG 2.97Å
138F98Very high97.4Very high114 Ų11497.9 Ų97.950%0.549%0.487SS..Hα-helixtrans-64.7-46.9174.8179.2-100.4000111.7L134 F135 I136 Y140 S141 M142L134-F138 WeakPolarHBondContact O-CB 3.38Å; L134-F138 PolarHBondContact O-N 2.86Å; F135-F138 WeakPolarHBondContact O-CB 3.33Å; F135-F138 PolarHBondContact O-N 3.42Å; I136-F138 VanDerWaalsContact C-N 3.33Å; I136-F138 PolarHBondContact O-N 2.97Å; F138-Y140 VanDerWaalsContact C-N 3.34Å; F138-Y140 PolarHBondContact O-N 3.28Å; F138-S141 PolarHBondContact O-N 2.62Å; F138-S141 PolarHBondContact O-OG 3.05Å; F138-M142 HydrophobicContact CD1-CG 4.39Å; F138-M142 HydrophobicContact CE1-CG 3.99Å; F138-M142 HydrophobicContact CE2-CE 4.04Å; F138-M142 HydrophobicContact CE2-CG 4.37Å; F138-M142 HydrophobicContact CZ-CE 4.21Å; F138-M142 HydrophobicContact CZ-CG 3.98Å; F138-M142 HydrophobicContact CZ-SD 4.34Å; F138-M142 WeakPolarHBondContact O-CB 2.94Å; F138-M142 WeakPolarHBondContact O-CG 3.16Å; F138-M142 PolarHBondContact O-N 3.45Å
139I98.2Very high97.2Very high69 Ų6996 Ų9635%0.35448%0.475SS..Hα-helixtrans-63.7-42.2176.2-64.2-58.4000110.8F135 I136 S141 M142 I143F135-I139 HydrophobicContact CD1-CG1 4.26Å; F135-I139 HydrophobicContact CE1-CD1 4.46Å; F135-I139 HydrophobicContact CE1-CG1 3.89Å; F135-I139 HydrophobicContact CE2-CD1 4.22Å; F135-I139 HydrophobicContact CE2-CG1 4.25Å; F135-I139 HydrophobicContact CZ-CD1 3.97Å; F135-I139 HydrophobicContact CZ-CG1 3.89Å; F135-I139 WeakPolarHBondContact O-CG1 3.44Å; F135-I139 PolarHBondContact O-N 3.31Å; I136-I139 PolarHBondContact O-N 2.95Å; I139-S141 PolarHBondContact O-N 2.93Å; I139-M142 PolarHBondContact O-N 2.87Å; I139-I143 HydrophobicContact CG2-CD1 3.75Å; I139-I143 HydrophobicContact CG2-CG1 4.41Å; I139-I143 VanDerWaalsContact O-CG1 3.26Å; I139-I143 WeakPolarHBondContact O-CG1 3.5Å; I139-I143 PolarHBondContact O-N 2.94Å
140Y98.2Very high97Very high135 Ų13598 Ų9853%0.52948%0.478SS..Hα-helixtrans-60.6-44.3176.3176.3-100.5000112.3I136 L137 F138 I143 K144I136-Y140 VanDerWaalsContact O-CB 3.31Å; I136-Y140 WeakPolarHBondContact O-CB 2.83Å; I136-Y140 PolarHBondContact O-N 3.23Å; L137-Y140 PolarHBondContact O-N 2.58Å; F138-Y140 VanDerWaalsContact C-N 3.34Å; F138-Y140 PolarHBondContact O-N 3.28Å; Y140-I143 PolarHBondContact O-N 3.4Å; Y140-K144 WeakPolarHBondContact O-CB 3.04Å; Y140-K144 PolarHBondContact O-N 3.18Å
141S96.8Very high96.7Very high47 Ų4798.1 Ų98.133%0.32948%0.479SS..Hα-helixtrans-66.8-40178.274.20000111.9L137 F138 I139 K144 T145L137-S141 WeakPolarHBondContact O-CB 3.27Å; L137-S141 PolarHBondContact O-N 3.07Å; L137-S141 PolarHBondContact O-OG 2.97Å; F138-S141 PolarHBondContact O-N 2.62Å; F138-S141 PolarHBondContact O-OG 3.05Å; I139-S141 PolarHBondContact O-N 2.93Å; S141-K144 PolarHBondContact O-N 2.88Å; S141-T145 WeakPolarHBondContact O-CB 3.5Å; S141-T145 PolarHBondContact O-N 3.06Å; S141-T145 PolarHBondContact O-OG1 2.85Å
142M97.2Very high96.5Very high96 Ų9699 Ų9947%0.47348%0.479SS..Hα-helixtrans-59.1-48.1173.2-75.7-66.3119.600111.8F138 I139 K144 T145 Y146F138-M142 HydrophobicContact CD1-CG 4.39Å; F138-M142 HydrophobicContact CE1-CG 3.99Å; F138-M142 HydrophobicContact CE2-CE 4.04Å; F138-M142 HydrophobicContact CE2-CG 4.37Å; F138-M142 HydrophobicContact CZ-CE 4.21Å; F138-M142 HydrophobicContact CZ-CG 3.98Å; F138-M142 HydrophobicContact CZ-SD 4.34Å; F138-M142 WeakPolarHBondContact O-CB 2.94Å; F138-M142 WeakPolarHBondContact O-CG 3.16Å; F138-M142 PolarHBondContact O-N 3.45Å; I139-M142 PolarHBondContact O-N 2.87Å; M142-K144 VanDerWaalsContact C-N 3.32Å; M142-K144 PolarHBondContact O-N 3.3Å; M142-T145 PolarHBondContact O-N 3.03Å; M142-Y146 VanDerWaalsContact O-CB 3.31Å; M142-Y146 WeakPolarHBondContact O-CB 3.39Å; M142-Y146 PolarHBondContact O-N 2.99Å
143I97.5Very high96.2Very high80 Ų80101.6 Ų101.641%0.4149%0.485SS..Hα-helixtrans-62.6-40.3177.2-66.8166.3000110.9I139 Y140 R147I139-I143 HydrophobicContact CG2-CD1 3.75Å; I139-I143 HydrophobicContact CG2-CG1 4.41Å; I139-I143 VanDerWaalsContact O-CG1 3.26Å; I139-I143 WeakPolarHBondContact O-CG1 3.5Å; I139-I143 PolarHBondContact O-N 2.94Å; Y140-I143 PolarHBondContact O-N 3.4Å; I143-R147 WeakPolarHBondContact O-CB 3.38Å; I143-R147 WeakPolarHBondContact O-CG 3.26Å; I143-R147 PolarHBondContact O-N 2.87Å
144K96.4Very high95.9Very high99 Ų9999.9 Ų99.943%0.4348%0.482SS..Hα-helixtrans-61.9-52.8176.4-177.6-176.3169.1-1740111.2Y140 S141 M142 Y146 R147 E148Y140-K144 WeakPolarHBondContact O-CB 3.04Å; Y140-K144 PolarHBondContact O-N 3.18Å; S141-K144 PolarHBondContact O-N 2.88Å; M142-K144 VanDerWaalsContact C-N 3.32Å; M142-K144 PolarHBondContact O-N 3.3Å; K144-Y146 VanDerWaalsContact C-N 3.32Å; K144-Y146 PolarHBondContact O-N 3.2Å; K144-R147 PolarHBondContact O-N 3.28Å; K144-E148 WeakPolarHBondContact CE-OE1 3.32Å; K144-E148 IonicContact NZ-OE1 3.86Å; K144-E148 PolarHBondContact O-N 3.37Å
145T96.1Very high95.4Very high82 Ų82101.3 Ų101.350%0.50349%0.488SS..Hα-helixtrans-59.6-43.1179.5-58.10000111.6S141 M142 R147 E148 Q149S141-T145 WeakPolarHBondContact O-CB 3.5Å; S141-T145 PolarHBondContact O-N 3.06Å; S141-T145 PolarHBondContact O-OG1 2.85Å; M142-T145 PolarHBondContact O-N 3.03Å; T145-R147 PolarHBondContact O-N 3.47Å; T145-E148 PolarHBondContact O-N 2.89Å; T145-Q149 WeakPolarHBondContact O-CB 3.43Å; T145-Q149 PolarHBondContact O-N 2.94Å
146Y95.6Very high94.7Very high164 Ų164102.4 Ų102.464%0.64349%0.494SS*.Hα-helixtrans-59.6-45.2176176.2-101.3000112.1M142 K144 Q149 N150M142-Y146 VanDerWaalsContact O-CB 3.31Å; M142-Y146 WeakPolarHBondContact O-CB 3.39Å; M142-Y146 PolarHBondContact O-N 2.99Å; K144-Y146 VanDerWaalsContact C-N 3.32Å; K144-Y146 PolarHBondContact O-N 3.2Å; Y146-Q149 PolarHBondContact O-N 2.95Å; Y146-N150 WeakPolarHBondContact O-CB 3.4Å; Y146-N150 PolarHBondContact O-N 2.86Å
147R95.6Very high93.9Very high133 Ų133100.9 Ų100.950%0.50250%0.499SS..Hα-helixtrans-63.1-44.1177.2-76.8-172.1-72.3-160.6-0.7112.3I143 K144 T145 Q149 N150 I151I143-R147 WeakPolarHBondContact O-CB 3.38Å; I143-R147 WeakPolarHBondContact O-CG 3.26Å; I143-R147 PolarHBondContact O-N 2.87Å; K144-R147 PolarHBondContact O-N 3.28Å; T145-R147 PolarHBondContact O-N 3.47Å; R147-Q149 VanDerWaalsContact C-N 3.32Å; R147-Q149 PolarHBondContact O-N 2.83Å; R147-N150 PolarHBondContact O-N 2.89Å; R147-I151 VanDerWaalsContact O-CG1 3.32Å; R147-I151 WeakPolarHBondContact O-CG1 3.24Å; R147-I151 PolarHBondContact O-N 3.4Å
148E94.5Very high92.7Very high89 Ų89107.3 Ų107.342%0.41652%0.523SS..Hα-helixtrans-62.3-40.2177.5-73.1177-177.200111.9K144 T145 I151 K152K144-E148 WeakPolarHBondContact CE-OE1 3.32Å; K144-E148 IonicContact NZ-OE1 3.86Å; K144-E148 PolarHBondContact O-N 3.37Å; T145-E148 PolarHBondContact O-N 2.89Å; E148-I151 PolarHBondContact O-N 2.82Å; E148-K152 WeakPolarHBondContact O-CG 3.49Å; E148-K152 PolarHBondContact O-N 3.36Å; E148-K152 VanDerWaalsContact O-N 3.13Å
149Q93.9Very high92.4Very high90 Ų90107 Ų10742%0.42152%0.524SS..Hα-helixtrans-64.5-47175.6-17559.426.700111.7T145 Y146 R147 I151 K152 D153T145-Q149 WeakPolarHBondContact O-CB 3.43Å; T145-Q149 PolarHBondContact O-N 2.94Å; Y146-Q149 PolarHBondContact O-N 2.95Å; R147-Q149 VanDerWaalsContact C-N 3.32Å; R147-Q149 PolarHBondContact O-N 2.83Å; Q149-I151 VanDerWaalsContact C-N 3.27Å; Q149-I151 PolarHBondContact O-N 3.18Å; Q149-K152 WeakPolarHBondContact O-CB 3.36Å; Q149-K152 PolarHBondContact O-N 2.93Å; Q149-K152 VanDerWaalsContact O-N 3.09Å; Q149-D153 PolarHBondContact NE2-OD1 3.32Å; Q149-D153 PolarHBondContact NE2-OD2 3.24Å; Q149-D153 PolarHBondContact O-N 3.47Å
150N93.4Very high92.1Very high95 Ų95108.9 Ų108.951%0.50853%0.533SS..Hα-helixtrans-60-36.8178.3-175.375.5000112.7Y146 R147 S154Y146-N150 WeakPolarHBondContact O-CB 3.4Å; Y146-N150 PolarHBondContact O-N 2.86Å; R147-N150 PolarHBondContact O-N 2.89Å; N150-S154 WeakPolarHBondContact O-CB 3.29Å; N150-S154 PolarHBondContact O-N 3.32Å
151I93.2Very high91.8Very high94 Ų94107.5 Ų107.548%0.48253%0.533SS..Hα-helixtrans-66-43.4175-69.9166.8000111R147 E148 Q149 S154 M155R147-I151 VanDerWaalsContact O-CG1 3.32Å; R147-I151 WeakPolarHBondContact O-CG1 3.24Å; R147-I151 PolarHBondContact O-N 3.4Å; E148-I151 PolarHBondContact O-N 2.82Å; Q149-I151 VanDerWaalsContact C-N 3.27Å; Q149-I151 PolarHBondContact O-N 3.18Å; I151-S154 PolarHBondContact O-N 2.92Å; I151-M155 HydrophobicContact CG2-CE 3.63Å; I151-M155 WeakPolarHBondContact O-CG 3.3Å; I151-M155 PolarHBondContact O-N 3.47Å; I151-M155 VanDerWaalsContact O-N 3.13Å
152K92.2Very high91.5Very high111 Ų111111.1 Ų111.148%0.48355%0.545SS..Hα-helixtrans-62.4-47177-71.7173.8-177175.80111.7E148 Q149 S154 M155 H156E148-K152 WeakPolarHBondContact O-CG 3.49Å; E148-K152 PolarHBondContact O-N 3.36Å; E148-K152 VanDerWaalsContact O-N 3.13Å; Q149-K152 WeakPolarHBondContact O-CB 3.36Å; Q149-K152 PolarHBondContact O-N 2.93Å; Q149-K152 VanDerWaalsContact O-N 3.09Å; K152-S154 VanDerWaalsContact C-N 3.26Å; K152-S154 PolarHBondContact O-N 3.47Å; K152-M155 PolarHBondContact O-N 3.38Å; K152-H156 PolarHBondContact O-CD2 2.87Å; K152-H156 PolarHBondContact O-N 3.03Å; K152-H156 VanDerWaalsContact O-N 3.16Å
153D92.8Very high91.2Very high85 Ų85112 Ų11246%0.45555%0.55SS..Hα-helixtrans-61.7-37.2179.1-64.1-22.7000111.1Q149 M155 H156 A157Q149-D153 PolarHBondContact NE2-OD1 3.32Å; Q149-D153 PolarHBondContact NE2-OD2 3.24Å; Q149-D153 PolarHBondContact O-N 3.47Å; D153-M155 VanDerWaalsContact C-N 3.33Å; D153-M155 PolarHBondContact O-N 3.12Å; D153-H156 PolarHBondContact O-N 2.92Å; D153-A157 PolarHBondContact O-N 3.31Å
154S91.1Very high90.7Very high65 Ų65114.1 Ų114.146%0.45556%0.559SS.*Hα-helixtrans-65.6-29.8173.3-176.90000113.9N150 I151 K152 F158N150-S154 WeakPolarHBondContact O-CB 3.29Å; N150-S154 PolarHBondContact O-N 3.32Å; I151-S154 PolarHBondContact O-N 2.92Å; K152-S154 VanDerWaalsContact C-N 3.26Å; K152-S154 PolarHBondContact O-N 3.47Å; S154-F158 VanDerWaalsContact O-CD2 3.24Å; S154-F158 WeakPolarHBondContact O-CD2 3.45Å; S154-F158 WeakPolarHBondContact O-CE2 3.32Å
155M88.3Confident90.3Very high131 Ų131115.2 Ų115.265%0.64557%0.568SS**Hα-helixtrans-77.1-29.4176.6-69.5176.8-176.700112.4I151 K152 D153 A157I151-M155 HydrophobicContact CG2-CE 3.63Å; I151-M155 WeakPolarHBondContact O-CG 3.3Å; I151-M155 PolarHBondContact O-N 3.47Å; I151-M155 VanDerWaalsContact O-N 3.13Å; K152-M155 PolarHBondContact O-N 3.38Å; D153-M155 VanDerWaalsContact C-N 3.33Å; D153-M155 PolarHBondContact O-N 3.12Å; M155-A157 VanDerWaalsContact C-N 3.35Å
156H82.9Confident89.9Confident155 Ų155117.8 Ų117.872%0.71857%0.573SS**Hα-helixtrans-83-9178.2-69.1-62.2000114.1K152 D153K152-H156 PolarHBondContact O-CD2 2.87Å; K152-H156 PolarHBondContact O-N 3.03Å; K152-H156 VanDerWaalsContact O-N 3.16Å; D153-H156 PolarHBondContact O-N 2.92Å
157A81.2Confident89.4Confident85 Ų85113.9 Ų113.970%0.70257%0.568SS**THydrogen-bonded Turntrans-85.3-5.317900000114.3D153 M155D153-A157 PolarHBondContact O-N 3.31Å; M155-A157 VanDerWaalsContact C-N 3.35Å
158F73.9Confident88.8Confident234 Ų234112.2 Ų112.2100%1.02657%0.574SS**  trans-106.60174.8-65.1-77.4000110.7S154S154-F158 VanDerWaalsContact O-CD2 3.24Å; S154-F158 WeakPolarHBondContact O-CD2 3.45Å; S154-F158 WeakPolarHBondContact O-CE2 3.32Å

Retrieved 158 of 158 residues in 224.6 ms (Link to these results)

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