G4V9Q9_SCHMA Loading...

Family T2 unassigned peptidase (T02 family)

AlphaFold DB , UniProt , Accession G4V9Q9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 359 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
1M52.9Low47.2Very low241 Ų241160.2 Ų160.2100%1.18783%0.833SS**  0100.10-89.7171.8165.600107.2
2S40.9Very low46.9Very low122 Ų122155.8 Ų155.885%0.85382%0.819SS**PPolyproline II helixtrans-80.6125.6-170.8-58.70000111.1
3I48.9Very low46.7Very low153 Ų153155.9 Ų155.979%0.78582%0.819SS**PPolyproline II helixtrans-94.4120.3171.7-63.1172.4000107.4F5I3-F5 HydrophobicContact CG2-CD2 4.24Å; I3-F5 HydrophobicContact CG2-CE2 4.29Å
4V43.3Very low46.7Very low132 Ų132156.1 Ų156.180%0.882%0.82SS**PPolyproline II helixtrans-89.4122.5177.4178.60000108.3
5F49.3Very low46.4Very low180 Ų180152.1 Ų152.179%0.78981%0.81SS**  trans-110.4128.7163.4-97.3-85.6000108.4I3I3-F5 HydrophobicContact CG2-CD2 4.24Å; I3-F5 HydrophobicContact CG2-CE2 4.29Å
6P49Very low46.4Very low114 Ų114150.5 Ų150.574%0.7481%0.808SS**PPolyproline II helixtrans-82.4122.3173.631.8-27.4000109.2L8P6-L8 PolarHBondContact O-N 2.94Å
7I50.9Low46.4Very low154 Ų154148.5 Ų148.579%0.7980%0.802SS**PPolyproline II helixtrans-78.5116.3171.7-66.1170.3000107.5H9I7-H9 PolarHBondContact O-N 2.72Å
8L45.9Very low46.7Very low155 Ų155148.1 Ų148.181%0.81280%0.798SS**PPolyproline II helixtrans-66.4117173-134.281.1000109.1P6 F10P6-L8 PolarHBondContact O-N 2.94Å; L8-F10 PolarHBondContact O-N 2.69Å
9H46.2Very low47.1Very low175 Ų175146.7 Ų146.781%0.8179%0.789SS**  trans-71112.5171.4-88.8-47.8000110.5I7 L11I7-H9 PolarHBondContact O-N 2.72Å; H9-L11 PolarHBondContact O-N 2.95Å
10F46.4Very low47.4Very low185 Ų185144.4 Ų144.481%0.81178%0.78SS**  trans-79.8100.1166.6-129.2-93.4000108.3L8 T12L8-F10 PolarHBondContact O-N 2.69Å; F10-T12 HydrophobicContact CD1-CG2 4.26Å
11L46.1Very low47.8Very low151 Ų151144.2 Ų144.279%0.79177%0.772SS**  trans-87.4101167.8-105.6124.3000108.4H9 L13H9-L11 PolarHBondContact O-N 2.95Å; L11-L13 PolarHBondContact O-N 2.72Å
12T42.5Very low47.8Very low107 Ų107136.3 Ų136.366%0.65674%0.74SS**  trans-74.8100.9169450000109.7F10 L14F10-T12 HydrophobicContact CD1-CG2 4.26Å; T12-L14 PolarHBondContact O-N 3.44Å
13L45Very low48.6Very low158 Ų158132.8 Ų132.883%0.82772%0.715SS**  trans-72.595.4164.3-98.5131.2000109L11 S15L11-L13 PolarHBondContact O-N 2.72Å; L13-S15 PolarHBondContact O-N 3.14Å; L13-S15 VanDerWaalsContact O-N 3.15Å
14L46.4Very low48.6Very low158 Ų158133.1 Ų133.183%0.82771%0.713SS**  trans-71.897.7159.3-93.7110.8000107.8T12 T16T12-L14 PolarHBondContact O-N 3.44Å; L14-T16 PolarHBondContact O-N 2.98Å
15S42.6Very low48.9Very low97 Ų97135.6 Ų135.668%0.67872%0.716SS**  trans-81.1109.5164.952.50000108.4L13 V17L13-S15 PolarHBondContact O-N 3.14Å; L13-S15 VanDerWaalsContact O-N 3.15Å; S15-V17 PolarHBondContact O-N 3.49Å; S15-V17 VanDerWaalsContact O-N 3.08Å
16T45.8Very low49.1Very low126 Ų126135.1 Ų135.177%0.77372%0.716SS**  trans-67.2100.2163.228.50000107.8L14 I18L14-T16 PolarHBondContact O-N 2.98Å; T16-I18 PolarHBondContact O-N 2.89Å
17V46.9Very low50Low116 Ų116132.8 Ų132.870%0.70370%0.702SS**  trans-69.196.2170-179.40000107.5S15 I19S15-V17 PolarHBondContact O-N 3.49Å; S15-V17 VanDerWaalsContact O-N 3.08Å; V17-I19 HydrophobicContact CG1-CG1 3.91Å; V17-I19 PolarHBondContact O-N 3.04Å
18I51.9Low51.6Low141 Ų141129.5 Ų129.572%0.72368%0.683SS**  trans-73.2101.4164.3-61.6175.2000105.8T16 V20T16-I18 PolarHBondContact O-N 2.89Å; I18-V20 HydrophobicContact CG2-CG2 4.02Å; I18-V20 PolarHBondContact O-N 3.43Å
19I53.3Low53.9Low123 Ų123122.8 Ų122.863%0.63165%0.648SS**  trans-70.997.3171.2-59.7176.2000106.8V17 F21V17-I19 HydrophobicContact CG1-CG1 3.91Å; V17-I19 PolarHBondContact O-N 3.04Å; I19-F21 HydrophobicContact CG2-CD2 4.19Å; I19-F21 HydrophobicContact CG2-CE2 4Å; I19-F21 HydrophobicContact CG2-CZ 4.31Å; I19-F21 PolarHBondContact O-N 3.17Å
20V54.3Low56.4Low100 Ų100114.4 Ų114.461%0.60661%0.609SS**  trans-77.9107.4168.3-176.50000106.5I18 S22I18-V20 HydrophobicContact CG2-CG2 4.02Å; I18-V20 PolarHBondContact O-N 3.43Å; V20-S22 PolarHBondContact O-N 3.4Å
21F55.5Low58.9Low141 Ų141105.6 Ų105.662%0.61857%0.571SS**  trans-67.2104.1170.5-79.2-87.3000108.4I19 Y226I19-F21 HydrophobicContact CG2-CD2 4.19Å; I19-F21 HydrophobicContact CG2-CE2 4Å; I19-F21 HydrophobicContact CG2-CZ 4.31Å; I19-F21 PolarHBondContact O-N 3.17Å; F21-Y226 HydrophobicContact CB-CD1 4.3Å; F21-Y226 HydrophobicContact CB-CE1 3.75Å; F21-Y226 HydrophobicContact CG-CE1 4.45Å
22S53.1Low61.4Low74 Ų7498.4 Ų98.452%0.51753%0.533SS..  trans-68.8140.8169.6480000109.5V20 E24V20-S22 PolarHBondContact O-N 3.4Å; S22-E24 PolarHBondContact O-N 3.37Å
23C56.8Low64Low48 Ų4893.3 Ų93.332%0.32450%0.502SS..SBendtrans-67.59.7176.4-147.80000113.8C56C23-C56 HydrophobicContact CB-CB 4.21Å; C23-C56 WeakPolarHBondContact CB-SG 3.33Å; C23-C56 WeakPolarHBondContact SG-CB 3.34Å; C23-C56 CovalentContact SG-SG 2.05Å; C23-C56 PolarHBondContact SG-SG 2.94Å
24E50.1Low66.5Low161 Ų16185.8 Ų85.875%0.75246%0.463SS*.  trans-90.1113.7177.6-74.4178.1170.100110.5S22S22-E24 PolarHBondContact O-N 3.37Å
25H48.4Very low68.9Low183 Ų18379.6 Ų79.685%0.84743%0.428SS*.SBendtrans75.475.3163.8-94.2-74.6000119.2
26Q53.8Low71.4Confident171 Ų17177.4 Ų77.480%0.79941%0.412SS*.  172145.6119.2-102.5173.5-13.200111.3
27S67.3Low73.7Confident64 Ų6473 Ų7345%0.44838%0.382SS..SBendtrans78.7133.3167.273.10000117.8I29S27-I29 PolarHBondContact O-N 3.24Å
28H84.8Confident76.1Confident85 Ų8569.4 Ų69.439%0.39436%0.362SS..  trans-46.8116.4-172.3-65.7-82.6000114L223 Q320 W341H28-L223 HydrophobicContact CB-CD2 3.89Å; H28-L223 WeakPolarHBondContact O-CD2 3.42Å; H28-L223 WeakPolarHBondContact O-CG 3.36Å; H28-Q320 PolarHBondContact CD2-O 2.97Å; H28-Q320 VanDerWaalsContact CD2-O 3.27Å; H28-Q320 PolarHBondContact NE2-O 3.43Å; H28-W341 HydrophobicContact CB-CE3 4.47Å; H28-W341 HydrophobicContact CB-CH2 3.7Å; H28-W341 HydrophobicContact CB-CZ3 3.41Å; H28-W341 VanDerWaalsContact CB-CZ3 3.41Å; H28-W341 AromaticContact CG-CZ3 3.77Å; H28-W341 AromaticContact ND1-CE3 3.71Å; H28-W341 AromaticContact ND1-CH2 3.65Å; H28-W341 AromaticContact ND1-CZ3 3.33Å; H28-W341 VanDerWaalsContact ND1-CZ3 3.33Å; H28-W341 WeakPolarHBondContact ND1-CZ3 3.33Å
29I95.4Very high78.3Confident14 Ų1466.9 Ų66.97%0.07235%0.35CS..  trans-91.6121.3169.2-52.7174.3000108S27 W45 L48 L223 A225 A339 S340S27-I29 PolarHBondContact O-N 3.24Å; I29-W45 HydrophobicContact CB-CH2 4.46Å; I29-W45 HydrophobicContact CB-CZ3 4.41Å; I29-W45 HydrophobicContact CG2-CH2 4.16Å; I29-W45 HydrophobicContact CG2-CZ3 3.81Å; I29-L48 HydrophobicContact CG2-CB 3.69Å; I29-L48 HydrophobicContact CG2-CD1 4.08Å; I29-L48 HydrophobicContact CG2-CG 4.43Å; I29-L223 WeakPolarHBondContact CA-O 3.02Å; I29-A225 HydrophobicContact CD1-CB 3.73Å; I29-A225 HydrophobicContact CG1-CB 4.01Å; I29-A339 CarbonylContact O-C 3.6Å; I29-A339 VanDerWaalsContact O-CA 3.22Å; I29-A339 WeakPolarHBondContact O-CA 3.34Å; I29-S340 PolarHBondContact O-N 3.5Å
30I97.7Very high80.4Confident0 Ų061.1 Ų61.10%032%0.321CS..EExtended strand (participates in β ladder)trans-154.9143-177.2177164.8000111.3V32 A222 L223 L317 V337 R338 A339 W341I30-V32 HydrophobicContact CD1-CG1 4.21Å; I30-V32 HydrophobicContact CG1-CG1 4.19Å; I30-A222 WeakPolarHBondContact O-CA 3.42Å; I30-L223 HydrophobicContact CG2-CB 3.81Å; I30-L223 HydrophobicContact CG2-CD2 4.09Å; I30-L223 HydrophobicContact CG2-CG 4.47Å; I30-L223 PolarHBondContact N-O 3.48Å; I30-L223 VanDerWaalsContact N-O 3.09Å; I30-L223 PolarHBondContact O-N 3.44Å; I30-L317 HydrophobicContact CD1-CD1 3.79Å; I30-L317 HydrophobicContact CG1-CD1 4.18Å; I30-L317 HydrophobicContact CG2-CD1 3.76Å; I30-L317 HydrophobicContact CG2-CD2 3.91Å; I30-L317 HydrophobicContact CG2-CG 4.42Å; I30-V337 HydrophobicContact CD1-CG2 3.85Å; I30-V337 HydrophobicContact CG1-CG2 4.13Å; I30-R338 WeakPolarHBondContact CA-O 2.93Å; I30-A339 HydrophobicContact CB-CB 3.79Å; I30-A339 HydrophobicContact CD1-CB 3.94Å; I30-A339 HydrophobicContact CG1-CB 3.84Å; I30-W341 HydrophobicContact CB-CH2 3.72Å; I30-W341 HydrophobicContact CB-CZ2 4.44Å; I30-W341 HydrophobicContact CB-CZ3 4.3Å; I30-W341 HydrophobicContact CD1-CH2 3.9Å; I30-W341 HydrophobicContact CD1-CZ2 3.79Å; I30-W341 HydrophobicContact CG1-CH2 4.37Å; I30-W341 HydrophobicContact CG2-CH2 3.89Å
31I98.7Very high82.5Confident0 Ų056.3 Ų56.30%029%0.292CS..EExtended strand (participates in β ladder)trans-129.8135.8170.4-170.6169.7000109.1T41 W45 L48 A66 V220 I221 A222 V337 R338I31-T41 HydrophobicContact CG2-CG2 3.81Å; I31-W45 HydrophobicContact CG2-CB 4.23Å; I31-W45 HydrophobicContact CG2-CE3 4.1Å; I31-L48 HydrophobicContact CB-CD1 3.95Å; I31-A66 HydrophobicContact CD1-CB 4.22Å; I31-V220 HydrophobicContact CD1-CG1 3.79Å; I31-V220 HydrophobicContact CG1-CG1 3.73Å; I31-I221 WeakPolarHBondContact CA-O 3.29Å; I31-A222 HydrophobicContact CG1-CB 4.36Å; I31-V337 WeakPolarHBondContact O-CA 3.31Å; I31-R338 HydrophobicContact CG2-CB 4.1Å; I31-R338 PolarHBondContact N-O 2.93Å; I31-R338 PolarHBondContact O-N 3.46Å
32V98.6Very high84.5Confident0 Ų051.8 Ų51.80%027%0.274CS..EExtended strand (participates in β ladder)trans-129.9144.5175.9-63.10000109.4I30 V220 I221 V315 L317 H323 S336 V337I30-V32 HydrophobicContact CD1-CG1 4.21Å; I30-V32 HydrophobicContact CG1-CG1 4.19Å; V32-V220 CarbonylContact O-C 3.4Å; V32-V220 WeakPolarHBondContact O-CA 3.02Å; V32-I221 HydrophobicContact CG2-CB 3.66Å; V32-I221 HydrophobicContact CG2-CD1 3.78Å; V32-I221 HydrophobicContact CG2-CG1 3.89Å; V32-I221 PolarHBondContact N-O 3.45Å; V32-I221 PolarHBondContact O-N 3.03Å; V32-V315 HydrophobicContact CB-CG1 4.17Å; V32-V315 HydrophobicContact CG2-CG1 3.97Å; V32-L317 HydrophobicContact CG2-CB 3.92Å; V32-L317 HydrophobicContact CG2-CD2 4.19Å; V32-H323 HydrophobicContact CG1-CB 4.01Å; V32-S336 CarbonylContact C-O 3.52Å; V32-S336 VanDerWaalsContact CA-O 3.3Å; V32-S336 WeakPolarHBondContact CA-O 3.49Å; V32-V337 HydrophobicContact CG1-CB 3.88Å; V32-V337 HydrophobicContact CG1-CG2 3.59Å
33N98.2Very high86.6Confident0 Ų049.3 Ų49.30%026%0.258CS..EExtended strand (participates in β ladder)trans-144.6155.4171.666-82.9000113W35 T41 I218 G219 V220 Y335 S336N33-W35 PolarHBondContact ND2-O 3.25Å; N33-T41 WeakPolarHBondContact OD1-CB 3.47Å; N33-T41 PolarHBondContact OD1-OG1 3.29Å; N33-I218 HydrophobicContact CB-CG1 4.48Å; N33-G219 CarbonylContact C-O 3.59Å; N33-G219 WeakPolarHBondContact CA-O 3.41Å; N33-G219 VanDerWaalsContact CB-O 3.26Å; N33-G219 WeakPolarHBondContact CB-O 3.28Å; N33-V220 HydrophobicContact CB-CB 4.29Å; N33-V220 HydrophobicContact CB-CG1 4.27Å; N33-V220 HydrophobicContact CB-CG2 3.88Å; N33-Y335 WeakPolarHBondContact O-CA 3.26Å; N33-Y335 VanDerWaalsContact O-CB 3.25Å; N33-Y335 WeakPolarHBondContact O-CB 3.47Å; N33-S336 PolarHBondContact N-O 3.42Å; N33-S336 PolarHBondContact O-N 2.86Å; N33-S336 WeakPolarHBondContact OD1-CB 3.35Å
34T97.7Very high88.6Confident0 Ų047 Ų470%024%0.243CC..EExtended strand (participates in β ladder)trans-61.8148.7171.658.40000110.8T217 I218 G219 V266 T268 V315 F333T34-T217 PolarHBondContact OG1-O 3.08Å; T34-I218 WeakPolarHBondContact OG1-CA 3.33Å; T34-G219 PolarHBondContact N-O 2.6Å; T34-G219 PolarHBondContact OG1-N 2.99Å; T34-V266 HydrophobicContact CG2-CG2 4Å; T34-T268 HydrophobicContact CG2-CG2 4.1Å; T34-V315 HydrophobicContact CG2-CG2 4Å; T34-F333 HydrophobicContact CG2-CZ 4.08Å
35W95.7Very high90.8Very high27 Ų2740 Ų4010%0.10221%0.209CC..BIsolated β-bridgetrans65.6161.6177.5-55.8112.6000114N33 F37 D216 T217 T268 F330 F333 K334 S336N33-W35 PolarHBondContact ND2-O 3.25Å; W35-F37 HydrophobicContact CB-CD1 3.98Å; W35-F37 HydrophobicContact CB-CD2 3.81Å; W35-F37 HydrophobicContact CB-CE1 3.66Å; W35-F37 HydrophobicContact CB-CE2 3.51Å; W35-F37 HydrophobicContact CB-CG 4.04Å; W35-F37 HydrophobicContact CB-CZ 3.41Å; W35-F37 VanDerWaalsContact CB-CZ 3.41Å; W35-F37 AromaticContact CD1-CE2 3.83Å; W35-F37 AromaticContact CD1-CZ 3.98Å; W35-F37 HydrophobicContact CG-CE1 4.45Å; W35-F37 AromaticContact CG-CE2 3.98Å; W35-F37 HydrophobicContact CG-CE2 3.98Å; W35-F37 AromaticContact CG-CZ 3.84Å; W35-F37 HydrophobicContact CG-CZ 3.84Å; W35-F37 PolarHBondContact O-N 2.9Å; W35-D216 HydrophobicContact CZ2-CB 4.31Å; W35-D216 WeakPolarHBondContact CZ2-OD1 3.48Å; W35-T217 VanDerWaalsContact CD1-O 3.3Å; W35-T217 PolarHBondContact NE1-O 3.35Å; W35-T268 HydrophobicContact CZ2-CG2 3.85Å; W35-T268 PolarHBondContact NE1-OG1 3.03Å; W35-F330 HydrophobicContact CH2-CE1 4.27Å; W35-F330 HydrophobicContact CH2-CZ 4.19Å; W35-F333 HydrophobicContact CD2-CD2 4.35Å; W35-F333 AromaticContact CD2-CE2 3.78Å; W35-F333 HydrophobicContact CD2-CE2 3.78Å; W35-F333 AromaticContact CE2-CE2 3.81Å; W35-F333 AromaticContact CE3-CD2 4Å; W35-F333 HydrophobicContact CE3-CD2 4Å; W35-F333 AromaticContact CE3-CE2 3.88Å; W35-F333 HydrophobicContact CE3-CE2 3.88Å; W35-F333 HydrophobicContact CG-CE2 4.39Å; W35-F333 AromaticContact CH2-CD2 3.86Å; W35-F333 HydrophobicContact CH2-CD2 3.86Å; W35-F333 HydrophobicContact CH2-CE2 4.09Å; W35-F333 HydrophobicContact CZ2-CD2 4.18Å; W35-F333 AromaticContact CZ2-CE2 3.97Å; W35-F333 HydrophobicContact CZ2-CE2 3.97Å; W35-F333 AromaticContact CZ3-CD2 3.75Å; W35-F333 HydrophobicContact CZ3-CD2 3.75Å; W35-F333 HydrophobicContact CZ3-CE2 4.04Å; W35-K334 CarbonylContact C-O 3.59Å; W35-K334 WeakPolarHBondContact CA-O 3.01Å; W35-K334 PolarHBondContact N-O 2.99Å; W35-S336 PolarHBondContact O-N 3.35Å; W35-S336 PolarHBondContact O-OG 3.29Å
36P95.5Very high93.1Very high52 Ų5235.4 Ų35.434%0.33819%0.191SC..SBendtrans-78.543.7-177.733.7-36000112.6S38 K334 S336 I348P36-S38 VanDerWaalsContact C-N 3.3Å; P36-S38 PolarHBondContact O-N 3.4Å; P36-K334 HydrophobicContact CB-CB 4.39Å; P36-K334 HydrophobicContact CG-CB 4.49Å; P36-S336 WeakPolarHBondContact CA-OG 3.4Å; P36-I348 HydrophobicContact CB-CD1 3.82Å; P36-I348 HydrophobicContact CB-CG1 4.15Å; P36-I348 HydrophobicContact CB-CG2 3.93Å
37F95.2Very high95.2Very high32 Ų3230 Ų3014%0.1417%0.167CC..  trans-83.369.2-178.5-54-28.9000110.8W35 N39 A40 T41 I76 I218 S336W35-F37 HydrophobicContact CB-CD1 3.98Å; W35-F37 HydrophobicContact CB-CD2 3.81Å; W35-F37 HydrophobicContact CB-CE1 3.66Å; W35-F37 HydrophobicContact CB-CE2 3.51Å; W35-F37 HydrophobicContact CB-CG 4.04Å; W35-F37 HydrophobicContact CB-CZ 3.41Å; W35-F37 VanDerWaalsContact CB-CZ 3.41Å; W35-F37 AromaticContact CD1-CE2 3.83Å; W35-F37 AromaticContact CD1-CZ 3.98Å; W35-F37 HydrophobicContact CG-CE1 4.45Å; W35-F37 AromaticContact CG-CE2 3.98Å; W35-F37 HydrophobicContact CG-CE2 3.98Å; W35-F37 AromaticContact CG-CZ 3.84Å; W35-F37 HydrophobicContact CG-CZ 3.84Å; W35-F37 PolarHBondContact O-N 2.9Å; F37-N39 VanDerWaalsContact C-N 3.28Å; F37-N39 PolarHBondContact O-N 3.27Å; F37-A40 HydrophobicContact CB-CB 4.03Å; F37-A40 WeakPolarHBondContact O-CB 3.38Å; F37-A40 PolarHBondContact O-N 2.77Å; F37-A40 VanDerWaalsContact O-N 3.13Å; F37-T41 PolarHBondContact O-N 2.88Å; F37-T41 VanDerWaalsContact O-N 3.15Å; F37-T41 PolarHBondContact O-OG1 3.49Å; F37-T41 VanDerWaalsContact O-OG1 3.09Å; F37-I76 HydrophobicContact CB-CD1 4.25Å; F37-I76 HydrophobicContact CD1-CD1 3.73Å; F37-I76 HydrophobicContact CD1-CG1 4.01Å; F37-I76 HydrophobicContact CD2-CD1 3.92Å; F37-I76 HydrophobicContact CE1-CD1 3.99Å; F37-I76 HydrophobicContact CE1-CG1 3.9Å; F37-I76 HydrophobicContact CE1-CG2 4.24Å; F37-I76 HydrophobicContact CE2-CD1 4.14Å; F37-I76 HydrophobicContact CE2-CG2 4.15Å; F37-I76 HydrophobicContact CG-CD1 3.71Å; F37-I76 HydrophobicContact CG-CG1 4.48Å; F37-I76 HydrophobicContact CZ-CD1 4.18Å; F37-I76 HydrophobicContact CZ-CG1 4.25Å; F37-I76 HydrophobicContact CZ-CG2 3.78Å; F37-I218 HydrophobicContact CD2-CB 4.26Å; F37-I218 HydrophobicContact CD2-CD1 4.09Å; F37-I218 HydrophobicContact CD2-CG1 4.2Å; F37-I218 HydrophobicContact CE2-CB 4.26Å; F37-S336 PolarHBondContact N-OG 3.05Å
38S96.6Very high96.5Very high42 Ų4227 Ų2729%0.29415%0.146SC..Hα-helixtrans-60.8-34.5-174.756.10000113.7P36 A40 T41 D42P36-S38 VanDerWaalsContact C-N 3.3Å; P36-S38 PolarHBondContact O-N 3.4Å; S38-A40 VanDerWaalsContact C-N 3.3Å; S38-A40 PolarHBondContact O-N 3.47Å; S38-T41 WeakPolarHBondContact O-CB 3.36Å; S38-T41 PolarHBondContact O-N 3.1Å; S38-D42 WeakPolarHBondContact O-CB 3.2Å; S38-D42 VanDerWaalsContact O-CG 3.27Å; S38-D42 PolarHBondContact O-N 3.05Å
39N97.2Very high96.9Very high88 Ų8825.9 Ų25.947%0.47114%0.142SC..Hα-helixtrans-61.7-40.3176.5-66-17.4000111.4F37 D42 A43 N69F37-N39 VanDerWaalsContact C-N 3.28Å; F37-N39 PolarHBondContact O-N 3.27Å; N39-D42 PolarHBondContact O-N 2.92Å; N39-A43 WeakPolarHBondContact O-CB 3.47Å; N39-A43 PolarHBondContact O-N 3.05Å; N39-N69 WeakPolarHBondContact CB-OD1 3.36Å; N39-N69 PolarHBondContact O-OD1 3.36Å
40A97.8Very high96.5Very high1 Ų126.6 Ų26.61%0.00815%0.148CC..Hα-helixtrans-66.2-44.2176.100000111.1F37 S38 D42 A43 G44 A66 N69 A70 I218F37-A40 HydrophobicContact CB-CB 4.03Å; F37-A40 WeakPolarHBondContact O-CB 3.38Å; F37-A40 PolarHBondContact O-N 2.77Å; F37-A40 VanDerWaalsContact O-N 3.13Å; S38-A40 VanDerWaalsContact C-N 3.3Å; S38-A40 PolarHBondContact O-N 3.47Å; A40-D42 VanDerWaalsContact C-N 3.31Å; A40-D42 PolarHBondContact O-N 3.26Å; A40-A43 PolarHBondContact O-N 3.34Å; A40-G44 PolarHBondContact O-N 3.35Å; A40-G44 VanDerWaalsContact O-N 3.13Å; A40-A66 WeakPolarHBondContact CB-O 3.39Å; A40-A66 VanDerWaalsContact O-CA 3.31Å; A40-A66 WeakPolarHBondContact O-CA 3.49Å; A40-A66 WeakPolarHBondContact O-CB 3.33Å; A40-N69 WeakPolarHBondContact CA-OD1 3.48Å; A40-N69 HydrophobicContact CB-CB 4.5Å; A40-N69 PolarHBondContact N-OD1 2.8Å; A40-N69 VanDerWaalsContact N-OD1 3.08Å; A40-A70 HydrophobicContact CB-CB 4.21Å; A40-I218 HydrophobicContact CB-CD1 3.78Å
41T98.3Very high95.9Very high0 Ų031.9 Ų31.90%019%0.185CC..Hα-helixtrans-57-45.9173.8-38.60000111.5I31 N33 F37 S38 G44 W45 S336 R338 T346I31-T41 HydrophobicContact CG2-CG2 3.81Å; N33-T41 WeakPolarHBondContact OD1-CB 3.47Å; N33-T41 PolarHBondContact OD1-OG1 3.29Å; F37-T41 PolarHBondContact O-N 2.88Å; F37-T41 VanDerWaalsContact O-N 3.15Å; F37-T41 PolarHBondContact O-OG1 3.49Å; F37-T41 VanDerWaalsContact O-OG1 3.09Å; S38-T41 WeakPolarHBondContact O-CB 3.36Å; S38-T41 PolarHBondContact O-N 3.1Å; T41-G44 PolarHBondContact O-N 3.13Å; T41-W45 VanDerWaalsContact O-CB 3.29Å; T41-W45 WeakPolarHBondContact O-CB 3.46Å; T41-W45 PolarHBondContact O-N 2.91Å; T41-S336 WeakPolarHBondContact OG1-CB 3.2Å; T41-R338 HydrophobicContact CG2-CB 3.91Å; T41-T346 HydrophobicContact CG2-CG2 3.82Å
42D97.6Very high95.1Very high45 Ų4539.8 Ų39.824%0.24123%0.227CC..Hα-helixtrans-68.2-37-178.8-72.8-19.2000112S38 N39 A40 W45 N46 R338 T346S38-D42 WeakPolarHBondContact O-CB 3.2Å; S38-D42 VanDerWaalsContact O-CG 3.27Å; S38-D42 PolarHBondContact O-N 3.05Å; N39-D42 PolarHBondContact O-N 2.92Å; A40-D42 VanDerWaalsContact C-N 3.31Å; A40-D42 PolarHBondContact O-N 3.26Å; D42-W45 PolarHBondContact O-N 2.96Å; D42-N46 WeakPolarHBondContact O-CB 3.38Å; D42-N46 PolarHBondContact O-N 3.09Å; D42-N46 PolarHBondContact O-ND2 3.49Å; D42-R338 IonicContact OD1-CZ 3.2Å; D42-R338 IonicContact OD1-NH1 2.72Å; D42-R338 PolarHBondContact OD1-NH1 2.93Å; D42-T346 PolarHBondContact OD1-OG1 2.89Å
43A97.9Very high94.4Very high23 Ų2342.6 Ų42.619%0.1925%0.247CC..Hα-helixtrans-60.1-49.4174.700000111.5N39 A40 N46 N69N39-A43 WeakPolarHBondContact O-CB 3.47Å; N39-A43 PolarHBondContact O-N 3.05Å; A40-A43 PolarHBondContact O-N 3.34Å; A43-N46 PolarHBondContact O-N 3.07Å; A43-N69 HydrophobicContact CB-CB 3.67Å
44G98.2Very high93.5Very high0 Ų051.3 Ų51.30%029%0.285CS..Hα-helixtrans-67.3-37.9175.300000113A40 T41 N46 I47 L48 A62A40-G44 PolarHBondContact O-N 3.35Å; A40-G44 VanDerWaalsContact O-N 3.13Å; T41-G44 PolarHBondContact O-N 3.13Å; G44-N46 VanDerWaalsContact C-N 3.33Å; G44-N46 PolarHBondContact O-N 3.33Å; G44-I47 WeakPolarHBondContact O-CB 3.01Å; G44-I47 PolarHBondContact O-N 3.19Å; G44-I47 VanDerWaalsContact O-N 3.11Å; G44-L48 PolarHBondContact O-N 2.9Å; G44-A62 VanDerWaalsContact CA-O 3.26Å; G44-A62 WeakPolarHBondContact CA-O 3.22Å
45W97.3Very high92.9Very high14 Ų1455.1 Ų55.15%0.05331%0.308CS..Hα-helixtrans-60.1-41.2176.5178.6-97.4000112.9I29 I31 T41 D42 I47 L48 N49 R338 S340I29-W45 HydrophobicContact CB-CH2 4.46Å; I29-W45 HydrophobicContact CB-CZ3 4.41Å; I29-W45 HydrophobicContact CG2-CH2 4.16Å; I29-W45 HydrophobicContact CG2-CZ3 3.81Å; I31-W45 HydrophobicContact CG2-CB 4.23Å; I31-W45 HydrophobicContact CG2-CE3 4.1Å; T41-W45 VanDerWaalsContact O-CB 3.29Å; T41-W45 WeakPolarHBondContact O-CB 3.46Å; T41-W45 PolarHBondContact O-N 2.91Å; D42-W45 PolarHBondContact O-N 2.96Å; W45-I47 PolarHBondContact O-N 3.28Å; W45-L48 PolarHBondContact O-N 3.27Å; W45-L48 VanDerWaalsContact O-N 3.09Å; W45-N49 HydrophobicContact CD2-CB 4.43Å; W45-N49 HydrophobicContact CH2-CB 4.19Å; W45-N49 HydrophobicContact CZ2-CB 3.75Å; W45-N49 VanDerWaalsContact CZ2-ND2 3.31Å; W45-N49 WeakPolarHBondContact CZ2-ND2 3.23Å; W45-N49 PolarHBondContact O-N 2.9Å; W45-R338 HydrophobicContact CB-CG 4.44Å; W45-R338 HydrophobicContact CD2-CB 4.24Å; W45-R338 HydrophobicContact CD2-CG 3.59Å; W45-R338 HydrophobicContact CE3-CB 4.05Å; W45-R338 HydrophobicContact CE3-CG 3.79Å; W45-R338 HydrophobicContact CG-CG 3.89Å; W45-R338 HydrophobicContact CZ2-CG 4.48Å; W45-R338 HydrophobicContact CZ3-CG 4.35Å; W45-S340 VanDerWaalsContact CH2-N 3.3Å
46N96Very high92.5Very high85 Ų8554.1 Ų54.146%0.45531%0.305SS..Hα-helixtrans-64.8-21.7178.9-70.5-25.8000112.8D42 A43 G44 P50D42-N46 WeakPolarHBondContact O-CB 3.38Å; D42-N46 PolarHBondContact O-N 3.09Å; D42-N46 PolarHBondContact O-ND2 3.49Å; A43-N46 PolarHBondContact O-N 3.07Å; G44-N46 VanDerWaalsContact C-N 3.33Å; G44-N46 PolarHBondContact O-N 3.33Å; N46-P50 WeakPolarHBondContact O-CA 3.18Å; N46-P50 WeakPolarHBondContact O-CB 3.46Å
47I97Very high92.5Very high59 Ų5952.6 Ų52.630%0.30330%0.299SS..Hα-helixtrans-75.7-47.9169.6-58.6-57.3000110.7G44 W45 G57 D61 A62 A65G44-I47 WeakPolarHBondContact O-CB 3.01Å; G44-I47 PolarHBondContact O-N 3.19Å; G44-I47 VanDerWaalsContact O-N 3.11Å; W45-I47 PolarHBondContact O-N 3.28Å; I47-G57 VanDerWaalsContact O-CA 3.26Å; I47-G57 WeakPolarHBondContact O-CA 3.41Å; I47-G57 PolarHBondContact O-N 2.99Å; I47-D61 HydrophobicContact CG2-CB 3.74Å; I47-A62 HydrophobicContact CB-CB 4.18Å; I47-A62 HydrophobicContact CG2-CB 4.21Å; I47-A65 HydrophobicContact CD1-CB 4.36Å; I47-A65 HydrophobicContact CG1-CB 3.64Å
48L95.8Very high92.5Very high0 Ų052.7 Ų52.70%030%0.304CS..Hα-helixtrans-67.6-38.8-177.3-64.9179.2000113.2I29 I31 G44 W45 C56 A62 A222 D224I29-L48 HydrophobicContact CG2-CB 3.69Å; I29-L48 HydrophobicContact CG2-CD1 4.08Å; I29-L48 HydrophobicContact CG2-CG 4.43Å; I31-L48 HydrophobicContact CB-CD1 3.95Å; G44-L48 PolarHBondContact O-N 2.9Å; W45-L48 PolarHBondContact O-N 3.27Å; W45-L48 VanDerWaalsContact O-N 3.09Å; L48-C56 VanDerWaalsContact O-CB 3.26Å; L48-C56 WeakPolarHBondContact O-CB 3.34Å; L48-C56 PolarHBondContact O-SG 3.01Å; L48-A62 HydrophobicContact CD1-CB 4.1Å; L48-A62 HydrophobicContact CD2-CB 3.43Å; L48-A62 VanDerWaalsContact CD2-CB 3.43Å; L48-A62 HydrophobicContact CG-CB 3.48Å; L48-A62 VanDerWaalsContact CG-CB 3.48Å; L48-A222 HydrophobicContact CD1-CB 4.17Å; L48-D224 HydrophobicContact CD2-CB 3.68Å
49N92.9Very high92.6Very high61 Ų6150.9 Ų50.933%0.32629%0.291SS..SBendtrans-137.271.2-174.9-172.130.5000111.2W45 S51W45-N49 HydrophobicContact CD2-CB 4.43Å; W45-N49 HydrophobicContact CH2-CB 4.19Å; W45-N49 HydrophobicContact CZ2-CB 3.75Å; W45-N49 VanDerWaalsContact CZ2-ND2 3.31Å; W45-N49 WeakPolarHBondContact CZ2-ND2 3.23Å; W45-N49 PolarHBondContact O-N 2.9Å; N49-S51 PolarHBondContact O-N 3.06Å
50P87.2Confident92.7Very high29 Ų2947.5 Ų47.519%0.18827%0.273CS..  trans-70.3125.9-176.627.3-33.6000111.7N46 N52 S53 V55N46-P50 WeakPolarHBondContact O-CA 3.18Å; N46-P50 WeakPolarHBondContact O-CB 3.46Å; P50-N52 PolarHBondContact O-N 3.16Å; P50-N52 VanDerWaalsContact O-N 3.1Å; P50-S53 PolarHBondContact O-N 3.17Å; P50-V55 WeakPolarHBondContact CG-O 3.3Å
51S85.1Confident92.7Very high112 Ų11250 Ų5078%0.78329%0.286SS*.THydrogen-bonded Turntrans-60.6-24.5179.4-52.40000114.5N49N49-S51 PolarHBondContact O-N 3.06Å
52N82.5Confident92.7Very high165 Ų16550 Ų5088%0.88229%0.286SS*.THydrogen-bonded Turntrans-117.416-171.1-63.5-33.1000113.4P50P50-N52 PolarHBondContact O-N 3.16Å; P50-N52 VanDerWaalsContact O-N 3.1Å
53S83.2Confident92.8Very high59 Ų5947.9 Ų47.941%0.41327%0.274SS..  trans-137.1143.1178.4171.80000110.5P50 V55P50-S53 PolarHBondContact O-N 3.17Å; S53-V55 VanDerWaalsContact C-N 3.3Å; S53-V55 PolarHBondContact OG-N 2.86Å; S53-V55 PolarHBondContact OG-O 2.89Å
54K79Confident92.8Very high183 Ų18347.2 Ų47.280%0.79627%0.268SS*.SBendtrans-80.9-15.3171.1-67.4-169.4176.6-170.60112.9
55V84.6Confident92.8Very high81 Ų8148.4 Ų48.449%0.49128%0.277SS..SBendtrans-98.6118.1-179.3-177.30000107.9P50 S53P50-V55 WeakPolarHBondContact CG-O 3.3Å; S53-V55 VanDerWaalsContact C-N 3.3Å; S53-V55 PolarHBondContact OG-N 2.86Å; S53-V55 PolarHBondContact OG-O 2.89Å
56C88.9Confident92.9Very high6 Ų647.7 Ų47.74%0.04128%0.275CS..PPolyproline II helixtrans-81.2138.2175.1-73.70000109.4C23 L48 A225 Y226C23-C56 HydrophobicContact CB-CB 4.21Å; C23-C56 WeakPolarHBondContact CB-SG 3.33Å; C23-C56 WeakPolarHBondContact SG-CB 3.34Å; C23-C56 CovalentContact SG-SG 2.05Å; C23-C56 PolarHBondContact SG-SG 2.94Å; L48-C56 VanDerWaalsContact O-CB 3.26Å; L48-C56 WeakPolarHBondContact O-CB 3.34Å; L48-C56 PolarHBondContact O-SG 3.01Å; C56-A225 HydrophobicContact CB-CB 3.88Å; C56-Y226 VanDerWaalsContact O-CE2 3.32Å; C56-Y226 WeakPolarHBondContact O-CE2 3.22Å; C56-Y226 PolarHBondContact O-OH 3.04Å
57G94Very high93Very high19 Ų1943.7 Ų43.720%0.19625%0.253CS..PPolyproline II helixtrans-74.1169.5-178.700000112.9I47I47-G57 VanDerWaalsContact O-CA 3.26Å; I47-G57 WeakPolarHBondContact O-CA 3.41Å; I47-G57 PolarHBondContact O-N 2.99Å
58S96.4Very high93.1Very high35 Ų3541.8 Ų41.825%0.24525%0.245CC..PPolyproline II helixtrans-78.3155.1178740000112I60 D61 A62S58-I60 VanDerWaalsContact C-N 3.28Å; S58-I60 PolarHBondContact O-N 3.29Å; S58-D61 PolarHBondContact O-N 3.47Å; S58-D61 WeakPolarHBondContact OG-CB 3.16Å; S58-D61 PolarHBondContact OG-N 2.79Å; S58-D61 VanDerWaalsContact OG-N 3.07Å; S58-D61 PolarHBondContact OG-OD2 3.06Å; S58-A62 PolarHBondContact O-N 2.64Å
59S98Very high93.2Very high3 Ų344.4 Ų44.42%0.02126%0.259CS..Hα-helixtrans-57.5-37.5170.543.60000112.8A62 V63 D224 S228S59-A62 PolarHBondContact O-N 3.31Å; S59-V63 PolarHBondContact O-N 3.34Å; S59-D224 WeakPolarHBondContact CB-OD2 3.39Å; S59-D224 PolarHBondContact N-OD2 3.29Å; S59-D224 PolarHBondContact OG-OD2 2.96Å; S59-S228 WeakPolarHBondContact CB-O 3.3Å; S59-S228 PolarHBondContact OG-O 3.49Å
60I98.7Very high93.4Very high18 Ų1841.5 Ų41.59%0.09224%0.243CC..Hα-helixtrans-59.5-50.9173.5-72.4159.8000111.1S58 A62 V63 V64 V97 D99 R122 L125 A230S58-I60 VanDerWaalsContact C-N 3.28Å; S58-I60 PolarHBondContact O-N 3.29Å; I60-A62 PolarHBondContact O-N 2.86Å; I60-V63 VanDerWaalsContact O-CG2 3.23Å; I60-V63 WeakPolarHBondContact O-CG2 3.4Å; I60-V63 PolarHBondContact O-N 3.49Å; I60-V64 VanDerWaalsContact O-CG2 3.3Å; I60-V64 WeakPolarHBondContact O-CG2 3.34Å; I60-V64 PolarHBondContact O-N 3.5Å; I60-V64 VanDerWaalsContact O-N 3.11Å; I60-V97 HydrophobicContact CG2-CG1 4.07Å; I60-D99 HydrophobicContact CD1-CB 3.95Å; I60-D99 HydrophobicContact CG1-CB 4.39Å; I60-R122 HydrophobicContact CG2-CG 4.18Å; I60-L125 HydrophobicContact CD1-CD2 4.27Å; I60-A230 HydrophobicContact CG1-CB 4.04Å
61D98.4Very high93.8Very high53 Ų5340.2 Ų40.228%0.28324%0.235SC..Hα-helixtrans-65.3-33.1-178.1-62.3-41.2000111I47 S58 A65 R122I47-D61 HydrophobicContact CG2-CB 3.74Å; S58-D61 PolarHBondContact O-N 3.47Å; S58-D61 WeakPolarHBondContact OG-CB 3.16Å; S58-D61 PolarHBondContact OG-N 2.79Å; S58-D61 VanDerWaalsContact OG-N 3.07Å; S58-D61 PolarHBondContact OG-OD2 3.06Å; D61-A65 VanDerWaalsContact O-CB 3.29Å; D61-A65 WeakPolarHBondContact O-CB 3.39Å; D61-A65 PolarHBondContact O-N 3.01Å; D61-R122 IonicContact OD1-CZ 3.19Å; D61-R122 VanDerWaalsContact OD1-CZ 3.28Å; D61-R122 IonicContact OD1-NE 2.62Å; D61-R122 PolarHBondContact OD1-NE 2.95Å; D61-R122 IonicContact OD1-NH2 2.67Å; D61-R122 PolarHBondContact OD1-NH2 2.96Å
62A98.6Very high94.3Very high0 Ų037.9 Ų37.90%021%0.213CC..Hα-helixtrans-67.4-46.4177.300000113.2G44 I47 L48 S58 S59 I60 V64 A65 A66 A222G44-A62 VanDerWaalsContact CA-O 3.26Å; G44-A62 WeakPolarHBondContact CA-O 3.22Å; I47-A62 HydrophobicContact CB-CB 4.18Å; I47-A62 HydrophobicContact CG2-CB 4.21Å; L48-A62 HydrophobicContact CD1-CB 4.1Å; L48-A62 HydrophobicContact CD2-CB 3.43Å; L48-A62 VanDerWaalsContact CD2-CB 3.43Å; L48-A62 HydrophobicContact CG-CB 3.48Å; L48-A62 VanDerWaalsContact CG-CB 3.48Å; S58-A62 PolarHBondContact O-N 2.64Å; S59-A62 PolarHBondContact O-N 3.31Å; I60-A62 PolarHBondContact O-N 2.86Å; A62-V64 VanDerWaalsContact C-N 3.3Å; A62-V64 PolarHBondContact O-N 2.91Å; A62-A65 PolarHBondContact O-N 2.89Å; A62-A66 WeakPolarHBondContact O-CB 3.17Å; A62-A66 PolarHBondContact O-N 2.99Å; A62-A222 HydrophobicContact CB-CB 4.14Å
63V98.8Very high94.8Very high0 Ų031.3 Ų31.30%018%0.178CC..Hα-helixtrans-66.5-35.6177.8-60.70000111.5S59 I60 A66 C67 V97 V220 A222 A230S59-V63 PolarHBondContact O-N 3.34Å; I60-V63 VanDerWaalsContact O-CG2 3.23Å; I60-V63 WeakPolarHBondContact O-CG2 3.4Å; I60-V63 PolarHBondContact O-N 3.49Å; V63-A66 PolarHBondContact O-N 2.99Å; V63-C67 WeakPolarHBondContact O-CB 3.36Å; V63-C67 PolarHBondContact O-N 2.05Å; V63-C67 PolarHBondContact O-SG 3.26Å; V63-C67 VanDerWaalsContact O-SG 3.4Å; V63-V97 HydrophobicContact CG2-CG1 4.17Å; V63-V220 HydrophobicContact CB-CB 4.22Å; V63-V220 HydrophobicContact CB-CG1 4.26Å; V63-V220 HydrophobicContact CG1-CB 4.18Å; V63-V220 HydrophobicContact CG1-CG1 3.94Å; V63-A222 HydrophobicContact CG1-CB 3.65Å; V63-A230 HydrophobicContact CG1-CB 4.27Å; V63-A230 HydrophobicContact CG2-CB 4.11Å
64V98.8Very high95.1Very high10 Ų1033.5 Ų33.56%0.06119%0.191CC..Hα-helixtrans-68.5-43.2176.7171.70000111.2I60 A62 A66 C67 T68 V97 Q119 R122I60-V64 VanDerWaalsContact O-CG2 3.3Å; I60-V64 WeakPolarHBondContact O-CG2 3.34Å; I60-V64 PolarHBondContact O-N 3.5Å; I60-V64 VanDerWaalsContact O-N 3.11Å; A62-V64 VanDerWaalsContact C-N 3.3Å; A62-V64 PolarHBondContact O-N 2.91Å; V64-A66 VanDerWaalsContact C-N 3.32Å; V64-A66 PolarHBondContact O-N 2.99Å; V64-C67 PolarHBondContact O-N 3.21Å; V64-T68 VanDerWaalsContact O-CB 3.26Å; V64-T68 WeakPolarHBondContact O-CB 3.38Å; V64-T68 PolarHBondContact O-N 3.45Å; V64-T68 PolarHBondContact O-OG1 3.34Å; V64-V97 HydrophobicContact CG2-CG1 4.26Å; V64-V97 HydrophobicContact CG2-CG2 3.57Å; V64-Q119 HydrophobicContact CG1-CB 4.48Å; V64-Q119 HydrophobicContact CG1-CG 3.82Å; V64-R122 HydrophobicContact CG2-CB 3.94Å; V64-R122 HydrophobicContact CG2-CG 4.35Å
65A98.6Very high95.6Very high24 Ų2431 Ų3120%0.19819%0.186CC..Hα-helixtrans-61.2-40.6175.100000112.2I47 D61 A62 N69I47-A65 HydrophobicContact CD1-CB 4.36Å; I47-A65 HydrophobicContact CG1-CB 3.64Å; D61-A65 VanDerWaalsContact O-CB 3.29Å; D61-A65 WeakPolarHBondContact O-CB 3.39Å; D61-A65 PolarHBondContact O-N 3.01Å; A62-A65 PolarHBondContact O-N 2.89Å; A65-N69 WeakPolarHBondContact O-CB 3.47Å; A65-N69 PolarHBondContact O-N 2.83Å
66A98.6Very high95.8Very high0 Ų027.7 Ų27.70%017%0.166CC..Hα-helixtrans-65.2-49.1175.900000112.1I31 A40 A62 V63 V64 N69 A70 V220I31-A66 HydrophobicContact CD1-CB 4.22Å; A40-A66 WeakPolarHBondContact CB-O 3.39Å; A40-A66 VanDerWaalsContact O-CA 3.31Å; A40-A66 WeakPolarHBondContact O-CA 3.49Å; A40-A66 WeakPolarHBondContact O-CB 3.33Å; A62-A66 WeakPolarHBondContact O-CB 3.17Å; A62-A66 PolarHBondContact O-N 2.99Å; V63-A66 PolarHBondContact O-N 2.99Å; V64-A66 VanDerWaalsContact C-N 3.32Å; V64-A66 PolarHBondContact O-N 2.99Å; A66-N69 PolarHBondContact O-N 3.09Å; A66-A70 PolarHBondContact O-N 2.84Å; A66-A70 VanDerWaalsContact O-N 3.17Å; A66-V220 HydrophobicContact CB-CB 4.47Å; A66-V220 HydrophobicContact CB-CG1 3.9Å; A66-V220 HydrophobicContact CB-CG2 3.87Å
67C98.5Very high95.6Very high0 Ų033.1 Ų33.10%019%0.191CC..Hα-helixtrans-62.1-45.3176.6-71.70000112.1V63 V64 N69 A70 E71 S118V63-C67 WeakPolarHBondContact O-CB 3.36Å; V63-C67 PolarHBondContact O-N 2.05Å; V63-C67 PolarHBondContact O-SG 3.26Å; V63-C67 VanDerWaalsContact O-SG 3.4Å; V64-C67 PolarHBondContact O-N 3.21Å; C67-N69 VanDerWaalsContact C-N 3.3Å; C67-N69 PolarHBondContact O-N 3.24Å; C67-A70 CarbonylContact O-C 3.56Å; C67-A70 PolarHBondContact O-N 3.32Å; C67-A70 VanDerWaalsContact O-N 3.11Å; C67-E71 VanDerWaalsContact O-CG 3.28Å; C67-E71 WeakPolarHBondContact O-CG 3.48Å; C67-E71 PolarHBondContact O-N 3.16Å; C67-S118 VanDerWaalsContact CB-CB 3.42Å
68T98.1Very high95.2Very high20 Ų2032.8 Ų32.812%0.12319%0.185CC..Hα-helixtrans-57.8-44176.9-66.90000111.1V64 A70 E71 D72 S118 Q119V64-T68 VanDerWaalsContact O-CB 3.26Å; V64-T68 WeakPolarHBondContact O-CB 3.38Å; V64-T68 PolarHBondContact O-N 3.45Å; V64-T68 PolarHBondContact O-OG1 3.34Å; T68-A70 VanDerWaalsContact C-N 3.28Å; T68-A70 PolarHBondContact O-N 2.83Å; T68-E71 WeakPolarHBondContact CA-OE2 3.43Å; T68-E71 PolarHBondContact O-N 3.27Å; T68-D72 PolarHBondContact O-N 3.09Å; T68-D72 VanDerWaalsContact O-N 3.11Å; T68-S118 PolarHBondContact N-OG 3.07Å; T68-S118 PolarHBondContact OG1-OG 3.09Å; T68-S118 VanDerWaalsContact OG1-OG 3.05Å; T68-Q119 WeakPolarHBondContact OG1-CG 3.39Å; T68-Q119 PolarHBondContact OG1-NE2 3.03Å; T68-Q119 VanDerWaalsContact OG1-NE2 3.17Å
69N97.8Very high94.8Very high55 Ų5531.1 Ų31.129%0.29417%0.174SC..Hα-helixtrans-60.7-40.5178.1-176.3-99.5000111.6N39 A40 A43 A65 A66 C67 D72 D73N39-N69 WeakPolarHBondContact CB-OD1 3.36Å; N39-N69 PolarHBondContact O-OD1 3.36Å; A40-N69 WeakPolarHBondContact CA-OD1 3.48Å; A40-N69 HydrophobicContact CB-CB 4.5Å; A40-N69 PolarHBondContact N-OD1 2.8Å; A40-N69 VanDerWaalsContact N-OD1 3.08Å; A43-N69 HydrophobicContact CB-CB 3.67Å; A65-N69 WeakPolarHBondContact O-CB 3.47Å; A65-N69 PolarHBondContact O-N 2.83Å; A66-N69 PolarHBondContact O-N 3.09Å; C67-N69 VanDerWaalsContact C-N 3.3Å; C67-N69 PolarHBondContact O-N 3.24Å; N69-D72 PolarHBondContact O-N 2.65Å; N69-D73 PolarHBondContact O-N 2.91Å; N69-D73 VanDerWaalsContact O-N 3.14Å
70A96.8Very high94.4Very high0 Ų031 Ų310%017%0.173CC..Hα-helixtrans-71-34.5175.600000113.5A40 A66 C67 T68 D72 D73 I76 V79 I218A40-A70 HydrophobicContact CB-CB 4.21Å; A66-A70 PolarHBondContact O-N 2.84Å; A66-A70 VanDerWaalsContact O-N 3.17Å; C67-A70 CarbonylContact O-C 3.56Å; C67-A70 PolarHBondContact O-N 3.32Å; C67-A70 VanDerWaalsContact O-N 3.11Å; T68-A70 VanDerWaalsContact C-N 3.28Å; T68-A70 PolarHBondContact O-N 2.83Å; A70-D72 PolarHBondContact O-N 2.96Å; A70-D73 PolarHBondContact O-N 3.24Å; A70-I76 HydrophobicContact CB-CD1 3.75Å; A70-V79 HydrophobicContact CB-CG1 4.14Å; A70-I218 HydrophobicContact CB-CB 4.36Å; A70-I218 HydrophobicContact CB-CD1 3.46Å; A70-I218 VanDerWaalsContact CB-CD1 3.46Å; A70-I218 HydrophobicContact CB-CG1 4.49Å; A70-I218 HydrophobicContact CB-CG2 4.08Å
71E96.8Very high93.9Very high2 Ų234.4 Ų34.41%0.00919%0.185CC..Hα-helixtrans-63-29.6175.3-73.8165.5170.200112.9C67 T68 V79 Y81 A117 S118 S234C67-E71 VanDerWaalsContact O-CG 3.28Å; C67-E71 WeakPolarHBondContact O-CG 3.48Å; C67-E71 PolarHBondContact O-N 3.16Å; T68-E71 WeakPolarHBondContact CA-OE2 3.43Å; T68-E71 PolarHBondContact O-N 3.27Å; E71-V79 HydrophobicContact CG-CG1 4.01Å; E71-Y81 PolarHBondContact O-N 3.03Å; E71-A117 WeakPolarHBondContact OE1-CB 3.25Å; E71-A117 PolarHBondContact OE2-N 2.95Å; E71-S118 VanDerWaalsContact OE1-CB 3.3Å; E71-S118 WeakPolarHBondContact OE1-CB 3.25Å; E71-S118 PolarHBondContact OE1-N 3.44Å; E71-S118 PolarHBondContact OE1-OG 3.43Å; E71-S118 PolarHBondContact OE2-N 2.96Å; E71-S118 PolarHBondContact OE2-OG 3.1Å; E71-S234 VanDerWaalsContact CG-OG 3.31Å; E71-S234 WeakPolarHBondContact CG-OG 3.11Å; E71-S234 VanDerWaalsContact OE1-CB 3.23Å; E71-S234 WeakPolarHBondContact OE1-CB 3.39Å; E71-S234 PolarHBondContact OE1-OG 2.76Å
72D94.7Very high92.8Very high62 Ų6232.2 Ų32.233%0.33218%0.175SC..Hα-helixtrans-98.4-9.2-178.6-78.5-31.4000113.9T68 N69 A70 P74 R115T68-D72 PolarHBondContact O-N 3.09Å; T68-D72 VanDerWaalsContact O-N 3.11Å; N69-D72 PolarHBondContact O-N 2.65Å; A70-D72 PolarHBondContact O-N 2.96Å; D72-P74 WeakPolarHBondContact O-CD 3.06Å; D72-R115 IonicContact OD1-CZ 3.72Å; D72-R115 IonicContact OD1-NE 3.17Å; D72-R115 PolarHBondContact OD1-NE 2.02Å; D72-R115 IonicContact OD1-NH2 3.99Å; D72-R115 PolarHBondContact OD1-NH2 3.12Å
73D93.4Very high92.1Very high27 Ų2732.5 Ų32.514%0.14418%0.177CC..  trans-79.6113.3-178-168.3-28000111.2N69 A70 N75 I76N69-D73 PolarHBondContact O-N 2.91Å; N69-D73 VanDerWaalsContact O-N 3.14Å; A70-D73 PolarHBondContact O-N 3.24Å; D73-N75 PolarHBondContact O-N 2.93Å; D73-N75 VanDerWaalsContact O-N 3.08Å; D73-N75 VanDerWaalsContact OD1-CB 3.31Å; D73-N75 WeakPolarHBondContact OD1-CB 3.23Å; D73-N75 PolarHBondContact OD1-N 3.09Å; D73-N75 PolarHBondContact OD1-ND2 3.03Å; D73-I76 HydrophobicContact CB-CD1 3.96Å; D73-I76 HydrophobicContact CB-CG1 4.07Å; D73-I76 PolarHBondContact O-N 3.35Å; D73-I76 VanDerWaalsContact O-N 3.12Å
74P89.4Confident91.6Very high105 Ų10532.8 Ų32.868%0.68218%0.179SC*.THydrogen-bonded Turntrans-67.6-11-177.830.1-37.3000114.2D72D72-P74 WeakPolarHBondContact O-CD 3.06Å
75N89.1Confident91.4Very high130 Ų13032.3 Ų32.370%0.69518%0.176SC*.THydrogen-bonded Turntrans-87.2-11.3177.5-53.9-68.3000112.8D73D73-N75 PolarHBondContact O-N 2.93Å; D73-N75 VanDerWaalsContact O-N 3.08Å; D73-N75 VanDerWaalsContact OD1-CB 3.31Å; D73-N75 WeakPolarHBondContact OD1-CB 3.23Å; D73-N75 PolarHBondContact OD1-N 3.09Å; D73-N75 PolarHBondContact OD1-ND2 3.03Å
76I89.8Confident91.2Very high13 Ų1331.3 Ų31.37%0.06717%0.167CC..  trans-95.8109.5175.9-58.7178.4000107.4F37 A70 D73 S78 V79 C83F37-I76 HydrophobicContact CB-CD1 4.25Å; F37-I76 HydrophobicContact CD1-CD1 3.73Å; F37-I76 HydrophobicContact CD1-CG1 4.01Å; F37-I76 HydrophobicContact CD2-CD1 3.92Å; F37-I76 HydrophobicContact CE1-CD1 3.99Å; F37-I76 HydrophobicContact CE1-CG1 3.9Å; F37-I76 HydrophobicContact CE1-CG2 4.24Å; F37-I76 HydrophobicContact CE2-CD1 4.14Å; F37-I76 HydrophobicContact CE2-CG2 4.15Å; F37-I76 HydrophobicContact CG-CD1 3.71Å; F37-I76 HydrophobicContact CG-CG1 4.48Å; F37-I76 HydrophobicContact CZ-CD1 4.18Å; F37-I76 HydrophobicContact CZ-CG1 4.25Å; F37-I76 HydrophobicContact CZ-CG2 3.78Å; A70-I76 HydrophobicContact CB-CD1 3.75Å; D73-I76 HydrophobicContact CB-CD1 3.96Å; D73-I76 HydrophobicContact CB-CG1 4.07Å; D73-I76 PolarHBondContact O-N 3.35Å; D73-I76 VanDerWaalsContact O-N 3.12Å; I76-S78 VanDerWaalsContact C-N 3.3Å; I76-S78 PolarHBondContact O-N 3.1Å; I76-V79 HydrophobicContact CG2-CB 3.73Å; I76-V79 HydrophobicContact CG2-CG2 3.77Å; I76-C83 PolarHBondContact O-SG 3.27Å
77E85.3Confident91Very high120 Ų12032.7 Ų32.756%0.56117%0.173SC*.SBendtrans-89.25.5-171.7-51.7-163.7152.200114.4C83 K156E77-C83 VanDerWaalsContact O-CB 3.27Å; E77-C83 WeakPolarHBondContact O-CB 3.09Å; E77-C83 PolarHBondContact O-SG 3.37Å; E77-K156 WeakPolarHBondContact OE1-CE 3.27Å; E77-K156 IonicContact OE1-NZ 2.72Å; E77-K156 PolarHBondContact OE1-NZ 2.96Å
78S85.6Confident90.8Very high11 Ų1136.8 Ų36.88%0.07720%0.195CC..SBendtrans-127.6-8.8-169.962.70000113.8I76 D216 S236I76-S78 VanDerWaalsContact C-N 3.3Å; I76-S78 PolarHBondContact O-N 3.1Å; S78-D216 WeakPolarHBondContact CB-O 3.37Å; S78-D216 WeakPolarHBondContact OG-CB 3.34Å; S78-D216 PolarHBondContact OG-O 3.33Å; S78-S236 PolarHBondContact O-N 2.75Å; S78-S236 PolarHBondContact O-OG 2.9Å
79V87.9Confident90.6Very high1 Ų136 Ų361%0.00619%0.192CC..SBendtrans-125.8129.6-177.4-177.20000108.9A70 E71 I76 C83 D216 I218A70-V79 HydrophobicContact CB-CG1 4.14Å; E71-V79 HydrophobicContact CG-CG1 4.01Å; I76-V79 HydrophobicContact CG2-CB 3.73Å; I76-V79 HydrophobicContact CG2-CG2 3.77Å; V79-C83 PolarHBondContact O-SG 3.02Å; V79-C83 VanDerWaalsContact O-SG 3.33Å; V79-D216 WeakPolarHBondContact CG2-O 3.41Å; V79-I218 HydrophobicContact CB-CG2 4.45Å; V79-I218 HydrophobicContact CG1-CG2 3.65Å; V79-I218 HydrophobicContact CG2-CB 4.11Å; V79-I218 HydrophobicContact CG2-CG2 3.95Å
80G89.5Confident90.5Very high0 Ų037.7 Ų37.70%020%0.198CC..SBendtrans67.5-137.2171.400000115.5G82 L93G80-G82 PolarHBondContact O-N 3.5Å; G80-L93 WeakPolarHBondContact O-CD2 3.45Å
81Y88.2Confident90.4Very high90 Ų9037.9 Ų37.935%0.35320%0.199SC..THydrogen-bonded Turntrans-68.2126.9-159.8179.2-127.5000113.6E71 C83 R115 S151 L152 T154E71-Y81 PolarHBondContact O-N 3.03Å; Y81-C83 PolarHBondContact O-N 3.18Å; Y81-R115 HydrophobicContact CD2-CG 4.08Å; Y81-R115 HydrophobicContact CG-CG 4.33Å; Y81-S151 VanDerWaalsContact CE2-O 3.28Å; Y81-S151 WeakPolarHBondContact CE2-O 3.46Å; Y81-L152 HydrophobicContact CD2-CD2 4.08Å; Y81-T154 HydrophobicContact CD2-CG2 4.37Å; Y81-T154 HydrophobicContact CE1-CG2 4.14Å; Y81-T154 HydrophobicContact CE2-CG2 3.74Å
82G75.6Confident90.3Very high7 Ų738.7 Ų38.77%0.07220%0.203CC..THydrogen-bonded Turntrans76.616.3172.800000116.2G80 L152 T154G80-G82 PolarHBondContact O-N 3.5Å; G82-L152 WeakPolarHBondContact CA-O 3.32Å; G82-L152 PolarHBondContact N-O 3.49Å; G82-T154 WeakPolarHBondContact CA-OG1 3.05Å; G82-T154 PolarHBondContact O-OG1 3.41Å
83C82.1Confident90.5Very high6 Ų635.8 Ų35.84%0.04119%0.187CC..  trans-97.2-178.1-176.4-63.80000113I76 E77 V79 Y81 P85 T91 S236I76-C83 PolarHBondContact O-SG 3.27Å; E77-C83 VanDerWaalsContact O-CB 3.27Å; E77-C83 WeakPolarHBondContact O-CB 3.09Å; E77-C83 PolarHBondContact O-SG 3.37Å; V79-C83 PolarHBondContact O-SG 3.02Å; V79-C83 VanDerWaalsContact O-SG 3.33Å; Y81-C83 PolarHBondContact O-N 3.18Å; C83-P85 WeakPolarHBondContact O-CD 3.36Å; C83-T91 VanDerWaalsContact O-CG2 3.26Å; C83-T91 WeakPolarHBondContact O-CG2 3.35Å; C83-T91 PolarHBondContact O-OG1 3.16Å; C83-T91 VanDerWaalsContact O-OG1 3.13Å; C83-S236 VanDerWaalsContact CB-OG 3.27Å; C83-S236 WeakPolarHBondContact CB-OG 3.43Å
84S89.6Confident90.7Very high5 Ų534.5 Ų34.54%0.03518%0.181CC..  trans-3.786.2171.4-490000117.6S236 G237 T239S84-S236 VanDerWaalsContact CB-OG 3.23Å; S84-S236 WeakPolarHBondContact CB-OG 3.38Å; S84-S236 PolarHBondContact OG-OG 3.35Å; S84-S236 VanDerWaalsContact OG-OG 3.08Å; S84-G237 WeakPolarHBondContact CB-O 3.35Å; S84-G237 PolarHBondContact OG-O 3.44Å; S84-T239 WeakPolarHBondContact CB-OG1 3.38Å; S84-T239 PolarHBondContact OG-OG1 3.36Å
85P93.9Very high91.1Very high0 Ų029.5 Ų29.50%015%0.148CC..  trans-67.6151.4175.129.3-38.3000111.8C83 H90 L160 W161 T239 Y240C83-P85 WeakPolarHBondContact O-CD 3.36Å; P85-H90 CarbonylContact C-O 3.5Å; P85-H90 WeakPolarHBondContact CA-O 3.4Å; P85-L160 HydrophobicContact CG-CB 4.49Å; P85-W161 HydrophobicContact CG-CB 4.2Å; P85-T239 HydrophobicContact CG-CG2 4.48Å; P85-Y240 HydrophobicContact CG-CE1 4.25Å; P85-Y240 WeakPolarHBondContact O-CA 3.44Å; P85-Y240 PolarHBondContact O-N 3.41Å
86D94.7Very high91.6Very high3 Ų323.3 Ų23.32%0.01612%0.115CC..  trans-72.5-179.1165.477.54.1000111.6N88 G89 H90 K241D86-N88 PolarHBondContact O-N 2.94Å; D86-N88 VanDerWaalsContact OD1-CA 3.3Å; D86-N88 WeakPolarHBondContact OD1-CA 3.14Å; D86-N88 WeakPolarHBondContact OD1-CB 3.46Å; D86-N88 PolarHBondContact OD1-N 2.86Å; D86-G89 PolarHBondContact O-N 3.34Å; D86-G89 PolarHBondContact OD1-N 2.86Å; D86-H90 PolarHBondContact N-O 3.36Å; D86-H90 PolarHBondContact OD1-N 3.45Å; D86-K241 HydrophobicContact CB-CG 3.95Å; D86-K241 WeakPolarHBondContact CB-O 3.48Å
87E94Very high92Very high29 Ų2922.7 Ų22.714%0.13611%0.112CC..THydrogen-bonded Turntrans-65.8-18.2-179.789.3-168.3171.700114.5G89 W161 W164 R174 K241 P243E87-G89 VanDerWaalsContact C-N 3.34Å; E87-W161 PolarHBondContact O-NE1 3.41Å; E87-W164 HydrophobicContact CB-CH2 3.63Å; E87-W164 HydrophobicContact CB-CZ2 4.43Å; E87-W164 HydrophobicContact CB-CZ3 4.02Å; E87-R174 VanDerWaalsContact CD-NH2 3.34Å; E87-R174 IonicContact OE1-CZ 3.76Å; E87-R174 IonicContact OE1-NH1 3.03Å; E87-R174 IonicContact OE1-NH2 3.28Å; E87-R174 PolarHBondContact OE1-NH2 2.84Å; E87-R174 IonicContact OE2-CZ 2.89Å; E87-R174 IonicContact OE2-NH1 2.77Å; E87-R174 PolarHBondContact OE2-NH1 2.71Å; E87-R174 IonicContact OE2-NH2 2.7Å; E87-R174 PolarHBondContact OE2-NH2 3.08Å; E87-K241 PolarHBondContact N-O 2.76Å; E87-P243 VanDerWaalsContact CG-CD 3.46Å; E87-P243 HydrophobicContact CG-CG 3.71Å; E87-P243 WeakPolarHBondContact OE1-CD 2.94Å
88N94.4Very high92.7Very high86 Ų8617.1 Ų17.146%0.469%0.086SC..THydrogen-bonded Turntrans-88.5-6.6174.7-70.6-24.3000112.2D86 W161 P243D86-N88 PolarHBondContact O-N 2.94Å; D86-N88 VanDerWaalsContact OD1-CA 3.3Å; D86-N88 WeakPolarHBondContact OD1-CA 3.14Å; D86-N88 WeakPolarHBondContact OD1-CB 3.46Å; D86-N88 PolarHBondContact OD1-N 2.86Å; N88-W161 VanDerWaalsContact O-CZ2 3.23Å; N88-W161 WeakPolarHBondContact O-CZ2 3.19Å; N88-P243 VanDerWaalsContact ND2-CG 3.26Å; N88-P243 WeakPolarHBondContact ND2-CG 3.04Å
89G94.2Very high93.3Very high5 Ų517.5 Ų17.55%0.0529%0.087CC..SBendtrans93.711.9178.500000113.4D86 E87 W161D86-G89 PolarHBondContact O-N 3.34Å; D86-G89 PolarHBondContact OD1-N 2.86Å; E87-G89 VanDerWaalsContact C-N 3.34Å; G89-W161 VanDerWaalsContact CA-CD1 3.44Å; G89-W161 VanDerWaalsContact N-NE1 3.19Å
90H95.2Very high93.8Very high90 Ų9017.6 Ų17.642%0.4179%0.088SC..  trans-100.9136.2-176.2-62.9-52000112.6P85 D86 D153P85-H90 CarbonylContact C-O 3.5Å; P85-H90 WeakPolarHBondContact CA-O 3.4Å; D86-H90 PolarHBondContact N-O 3.36Å; D86-H90 PolarHBondContact OD1-N 3.45Å; H90-D153 VanDerWaalsContact CA-OD1 3.31Å; H90-D153 WeakPolarHBondContact CA-OD1 3.38Å; H90-D153 IonicContact CE1-OD2 2.62Å; H90-D153 IonicContact CG-OD2 2.81Å; H90-D153 IonicContact ND1-OD2 2.79Å; H90-D153 PolarHBondContact ND1-OD2 3.15Å
91T95Very high94.2Very high3 Ų324.6 Ų24.62%0.01812%0.119CC..  trans-91.7120.6174.9-46.80000108.9C83 L93 L152 D153C83-T91 VanDerWaalsContact O-CG2 3.26Å; C83-T91 WeakPolarHBondContact O-CG2 3.35Å; C83-T91 PolarHBondContact O-OG1 3.16Å; C83-T91 VanDerWaalsContact O-OG1 3.13Å; T91-L93 HydrophobicContact CG2-CD2 4.37Å; T91-L152 HydrophobicContact CG2-CB 4.06Å; T91-L152 WeakPolarHBondContact O-CD1 3.42Å; T91-L152 PolarHBondContact OG1-O 3.42Å; T91-D153 PolarHBondContact N-OD1 2.58Å; T91-D153 PolarHBondContact OG1-OD1 3Å
92L95.6Very high94.6Very high20 Ų2023.4 Ų23.411%0.10512%0.121CC..  trans-130.3132.5-176.7-58.7172.3000109.5S110 P112 K241L92-S110 WeakPolarHBondContact CD1-OG 3.04Å; L92-P112 HydrophobicContact CD2-CB 3.6Å; L92-P112 HydrophobicContact CD2-CG 4.47Å; L92-K241 PolarHBondContact O-NZ 2.87Å; L92-K241 VanDerWaalsContact O-NZ 3.09Å
93L97.2Very high95.7Very high0 Ų026.8 Ų26.80%014%0.136CC..EExtended strand (participates in β ladder)trans-102.2145.2-171.8-52.6-177.2000112.5G80 T91 S110 M111 I114 A117 L152 T235G80-L93 WeakPolarHBondContact O-CD2 3.45Å; T91-L93 HydrophobicContact CG2-CD2 4.37Å; L93-S110 PolarHBondContact O-N 2.8Å; L93-M111 PolarHBondContact N-O 3.18Å; L93-M111 PolarHBondContact O-N 3.31Å; L93-I114 WeakPolarHBondContact CD1-O 3.36Å; L93-A117 HydrophobicContact CB-CB 3.72Å; L93-A117 HydrophobicContact CD1-CB 3.89Å; L93-A117 HydrophobicContact CG-CB 4.46Å; L93-L152 HydrophobicContact CD1-CD1 3.86Å; L93-L152 HydrophobicContact CD1-CD2 4.23Å; L93-L152 HydrophobicContact CD2-CD1 4.34Å; L93-L152 HydrophobicContact CG-CD1 3.65Å; L93-T235 WeakPolarHBondContact CA-O 3.44Å
94D98Very high96.4Very high0 Ų031.9 Ų31.90%016%0.159CC..EExtended strand (participates in β ladder)trans-121.4133.3171.8-57-28000108.5V108 A109 S110 S234 T235 P250D94-V108 WeakPolarHBondContact CA-O 3.36Å; D94-A109 WeakPolarHBondContact OD1-CA 3.38Å; D94-S110 PolarHBondContact OD1-N 2.99Å; D94-S234 WeakPolarHBondContact O-CA 3.25Å; D94-T235 HydrophobicContact CB-CG2 3.83Å; D94-T235 PolarHBondContact N-O 2.87Å; D94-T235 PolarHBondContact O-N 3.27Å; D94-P250 HydrophobicContact CB-CB 4.12Å; D94-P250 HydrophobicContact CB-CG 3.77Å
95A98.6Very high96.9Very high0 Ų032.3 Ų32.30%016%0.161CC..EExtended strand (participates in β ladder)trans-151.3153.617700000112A107 V108 A117 A121 T233A95-A107 CarbonylContact O-C 3.57Å; A95-A107 VanDerWaalsContact O-CA 3.25Å; A95-A107 WeakPolarHBondContact O-CA 3.49Å; A95-A107 WeakPolarHBondContact O-CB 3.48Å; A95-V108 HydrophobicContact CB-CG2 4.11Å; A95-V108 PolarHBondContact N-O 2.9Å; A95-V108 PolarHBondContact O-N 3.08Å; A95-A117 HydrophobicContact CB-CB 3.77Å; A95-A121 HydrophobicContact CB-CB 4.22Å; A95-T233 VanDerWaalsContact CA-O 3.23Å; A95-T233 WeakPolarHBondContact CA-O 3.47Å; A95-T233 WeakPolarHBondContact CB-O 3.38Å
96M98.8Very high97.1Very high0 Ų032.3 Ų32.30%016%0.161CC..EExtended strand (participates in β ladder)trans-143.6147.7174.6176.5-161.276.200110.4M98 V105 G106 A107 V231 G232 T233 P252M96-M98 HydrophobicContact CE-CB 4.36Å; M96-V105 HydrophobicContact CG-CG1 3.55Å; M96-V105 HydrophobicContact SD-CG1 3.92Å; M96-G106 CarbonylContact C-O 3.36Å; M96-G106 WeakPolarHBondContact CA-O 3.35Å; M96-A107 HydrophobicContact CB-CB 3.97Å; M96-A107 HydrophobicContact CG-CB 4.1Å; M96-V231 HydrophobicContact CE-CG2 4.03Å; M96-G232 CarbonylContact O-C 3.49Å; M96-G232 VanDerWaalsContact O-CA 3.29Å; M96-G232 WeakPolarHBondContact O-CA 3.3Å; M96-T233 WeakPolarHBondContact CB-OG1 3.49Å; M96-T233 HydrophobicContact CE-CG2 4.38Å; M96-T233 PolarHBondContact N-O 2.91Å; M96-T233 VanDerWaalsContact N-O 3.13Å; M96-T233 PolarHBondContact N-OG1 3.15Å; M96-T233 PolarHBondContact O-N 2.89Å; M96-P252 VanDerWaalsContact SD-CA 3.55Å; M96-P252 HydrophobicContact SD-CB 3.83Å; M96-P252 HydrophobicContact SD-CG 4.47Å
97V98.9Very high97.3Very high0 Ų032.1 Ų32.10%016%0.161CC..EExtended strand (participates in β ladder)trans-128132.6165.9-176.80000108.1I60 V63 V64 V105 G106 A121 R122 L125 V231I60-V97 HydrophobicContact CG2-CG1 4.07Å; V63-V97 HydrophobicContact CG2-CG1 4.17Å; V64-V97 HydrophobicContact CG2-CG1 4.26Å; V64-V97 HydrophobicContact CG2-CG2 3.57Å; V97-V105 WeakPolarHBondContact O-CA 3.27Å; V97-G106 PolarHBondContact N-O 3.48Å; V97-G106 PolarHBondContact O-N 3.15Å; V97-A121 HydrophobicContact CG2-CB 4.08Å; V97-R122 HydrophobicContact CG2-CB 4.43Å; V97-L125 HydrophobicContact CB-CD2 4.41Å; V97-L125 HydrophobicContact CG1-CD2 3.95Å; V97-V231 WeakPolarHBondContact CA-O 3.27Å
98M98.8Very high97.6Very high3 Ų330.8 Ų30.82%0.01515%0.154CC..EExtended strand (participates in β ladder)trans-129.1130.4177.1176.4175-17300110.5M96 M103 E104 V105 A230 V231 P252 Y257 V258M96-M98 HydrophobicContact CE-CB 4.36Å; M98-M103 HydrophobicContact CE-CE 3.42Å; M98-M103 VanDerWaalsContact CE-CE 3.42Å; M98-M103 HydrophobicContact CE-SD 4.13Å; M98-E104 WeakPolarHBondContact CA-O 3.35Å; M98-V105 HydrophobicContact CB-CG2 3.93Å; M98-V105 HydrophobicContact CE-CG2 4.32Å; M98-V105 HydrophobicContact CG-CG2 3.66Å; M98-V105 HydrophobicContact SD-CG2 3.93Å; M98-A230 VanDerWaalsContact O-CA 3.31Å; M98-A230 WeakPolarHBondContact O-CA 3.39Å; M98-V231 HydrophobicContact CB-CG2 3.73Å; M98-V231 HydrophobicContact CG-CG2 4.49Å; M98-V231 PolarHBondContact N-O 3.49Å; M98-V231 PolarHBondContact O-N 3.07Å; M98-P252 HydrophobicContact SD-CB 4.48Å; M98-Y257 HydrophobicContact CE-CD2 3.94Å; M98-Y257 HydrophobicContact CE-CE2 3.66Å; M98-Y257 HydrophobicContact SD-CD2 3.74Å; M98-Y257 HydrophobicContact SD-CE2 4.04Å; M98-Y257 HydrophobicContact SD-CG 4.38Å; M98-V258 HydrophobicContact CB-CG1 4.26Å; M98-V258 WeakPolarHBondContact CE-O 3.48Å; M98-V258 HydrophobicContact CG-CG1 3.84Å; M98-V258 HydrophobicContact SD-CG1 4.23Å
99D98.7Very high97.7Very high20 Ų2026.7 Ų26.711%0.10713%0.132CC..EExtended strand (participates in β ladder)trans-88.9118.8173.6-172.6-11000110.1I60 K101 T102 M103 E104I60-D99 HydrophobicContact CD1-CB 3.95Å; I60-D99 HydrophobicContact CG1-CB 4.39Å; D99-K101 PolarHBondContact O-N 3.37Å; D99-K101 WeakPolarHBondContact OD1-CB 3.39Å; D99-K101 PolarHBondContact OD1-N 3.37Å; D99-T102 PolarHBondContact OD2-OG1 2.86Å; D99-M103 VanDerWaalsContact O-CA 3.26Å; D99-M103 WeakPolarHBondContact O-CA 3.35Å; D99-M103 PolarHBondContact O-N 3.03Å; D99-E104 PolarHBondContact N-O 3.19Å
100G98.5Very high97.9Very high3 Ų327.2 Ų27.23%0.03114%0.135CC..THydrogen-bonded Turntrans-70.2-15.3177.700000113.9M229 N260G100-M229 WeakPolarHBondContact CA-O 3.4Å; G100-M229 PolarHBondContact N-O 3.25Å; G100-N260 VanDerWaalsContact C-CG 3.48Å; G100-N260 WeakPolarHBondContact O-CB 3.37Å; G100-N260 PolarHBondContact O-N 3.33Å
101K97.5Very high98Very high146 Ų14622.9 Ų22.964%0.63512%0.115SC*.THydrogen-bonded Turntrans-82.7-50.3178.4-170.8178175.3179.80112.1D99 N260D99-K101 PolarHBondContact O-N 3.37Å; D99-K101 WeakPolarHBondContact OD1-CB 3.39Å; D99-K101 PolarHBondContact OD1-N 3.37Å; K101-N260 WeakPolarHBondContact CB-ND2 3.22Å; K101-N260 PolarHBondContact N-OD1 3.05Å
102T97.7Very high98.1Very high66 Ų6623.8 Ų23.841%0.40512%0.121SC..THydrogen-bonded Turntrans-94.2-15.1-175.465.90000112.9D99 E104D99-T102 PolarHBondContact OD2-OG1 2.86Å; T102-E104 WeakPolarHBondContact CB-OE2 3.48Å; T102-E104 PolarHBondContact O-N 2.86Å; T102-E104 VanDerWaalsContact OG1-CB 3.31Å; T102-E104 WeakPolarHBondContact OG1-CB 3.21Å; T102-E104 WeakPolarHBondContact OG1-CG 3.2Å; T102-E104 PolarHBondContact OG1-N 3.21Å; T102-E104 PolarHBondContact OG1-OE2 2.95Å
103M97.6Very high98.2Very high77 Ų7726 Ų2638%0.37913%0.133SC..  trans64.39.2-169-55.7-63.1-61.800113.7M98 D99 Y257 V259M98-M103 HydrophobicContact CE-CE 3.42Å; M98-M103 VanDerWaalsContact CE-CE 3.42Å; M98-M103 HydrophobicContact CE-SD 4.13Å; D99-M103 VanDerWaalsContact O-CA 3.26Å; D99-M103 WeakPolarHBondContact O-CA 3.35Å; D99-M103 PolarHBondContact O-N 3.03Å; M103-Y257 HydrophobicContact CE-CE1 4.32Å; M103-Y257 WeakPolarHBondContact CE-OH 3.48Å; M103-V259 HydrophobicContact CE-CG2 3.96Å; M103-V259 HydrophobicContact SD-CG1 4.35Å; M103-V259 HydrophobicContact SD-CG2 3.98Å
104E98.5Very high98.2Very high113 Ų11326.1 Ų26.153%0.52813%0.133SC..  trans-74.6148.1176.4-64.8171.1138.300110.3M98 D99 T102 L125M98-E104 WeakPolarHBondContact CA-O 3.35Å; D99-E104 PolarHBondContact N-O 3.19Å; T102-E104 WeakPolarHBondContact CB-OE2 3.48Å; T102-E104 PolarHBondContact O-N 2.86Å; T102-E104 VanDerWaalsContact OG1-CB 3.31Å; T102-E104 WeakPolarHBondContact OG1-CB 3.21Å; T102-E104 WeakPolarHBondContact OG1-CG 3.2Å; T102-E104 PolarHBondContact OG1-N 3.21Å; T102-E104 PolarHBondContact OG1-OE2 2.95Å; E104-L125 VanDerWaalsContact C-CD1 3.43Å; E104-L125 HydrophobicContact CB-CD1 3.44Å; E104-L125 VanDerWaalsContact CB-CD1 3.44Å
105V98.8Very high98Very high14 Ų1429.1 Ų29.19%0.08515%0.145CC..EExtended strand (participates in β ladder)trans-134.7136.4-176.5-179.60000107.9M96 V97 M98 T131 P252M96-V105 HydrophobicContact CG-CG1 3.55Å; M96-V105 HydrophobicContact SD-CG1 3.92Å; V97-V105 WeakPolarHBondContact O-CA 3.27Å; M98-V105 HydrophobicContact CB-CG2 3.93Å; M98-V105 HydrophobicContact CE-CG2 4.32Å; M98-V105 HydrophobicContact CG-CG2 3.66Å; M98-V105 HydrophobicContact SD-CG2 3.93Å; V105-T131 HydrophobicContact CB-CG2 3.74Å; V105-T131 HydrophobicContact CG1-CG2 3.77Å; V105-T131 WeakPolarHBondContact O-CA 3.47Å; V105-P252 HydrophobicContact CG1-CB 4.33Å; V105-P252 HydrophobicContact CG1-CG 4.26Å; V105-P252 HydrophobicContact CG2-CB 4.05Å; V105-P252 HydrophobicContact CG2-CG 4.37Å
106G98.9Very high98Very high0 Ų031.1 Ų31.10%015%0.154CC..EExtended strand (participates in β ladder)trans-122.8134.9164.300000109.8M96 V97 A121 T131M96-G106 CarbonylContact C-O 3.36Å; M96-G106 WeakPolarHBondContact CA-O 3.35Å; V97-G106 PolarHBondContact N-O 3.48Å; V97-G106 PolarHBondContact O-N 3.15Å; G106-A121 CarbonylContact C-O 3.53Å; G106-A121 WeakPolarHBondContact CA-O 3.31Å; G106-T131 CarbonylContact C-O 3.55Å; G106-T131 WeakPolarHBondContact CA-O 3.24Å
107A98.9Very high97.9Very high0 Ų031.1 Ų31.10%015%0.154CC..EExtended strand (participates in β ladder)trans-147.3152-175.100000111.9A95 M96 T131 L132 I133 P250A95-A107 CarbonylContact O-C 3.57Å; A95-A107 VanDerWaalsContact O-CA 3.25Å; A95-A107 WeakPolarHBondContact O-CA 3.49Å; A95-A107 WeakPolarHBondContact O-CB 3.48Å; M96-A107 HydrophobicContact CB-CB 3.97Å; M96-A107 HydrophobicContact CG-CB 4.1Å; A107-T131 PolarHBondContact N-O 3.35Å; A107-L132 HydrophobicContact CB-CB 4.34Å; A107-L132 HydrophobicContact CB-CD1 3.6Å; A107-L132 WeakPolarHBondContact O-CA 3.43Å; A107-I133 PolarHBondContact O-N 2.89Å; A107-I133 VanDerWaalsContact O-N 3.08Å; A107-P250 HydrophobicContact CB-CB 4.42Å; A107-P250 WeakPolarHBondContact CB-O 3.25Å
108V98.8Very high97.9Very high0 Ų031.2 Ų31.20%016%0.155CC..EExtended strand (participates in β ladder)trans-129.3144.3169.6-670000110D94 A95 M111 A117 V120 V124 I133 A138 P250D94-V108 WeakPolarHBondContact CA-O 3.36Å; A95-V108 HydrophobicContact CB-CG2 4.11Å; A95-V108 PolarHBondContact N-O 2.9Å; A95-V108 PolarHBondContact O-N 3.08Å; V108-M111 HydrophobicContact CB-CB 4.47Å; V108-M111 HydrophobicContact CB-SD 4.29Å; V108-M111 HydrophobicContact CG1-SD 4.28Å; V108-M111 HydrophobicContact CG2-CE 3.95Å; V108-M111 HydrophobicContact CG2-SD 4.29Å; V108-A117 HydrophobicContact CG2-CB 4.35Å; V108-V120 HydrophobicContact CG1-CB 4.27Å; V108-V120 HydrophobicContact CG1-CG1 3.64Å; V108-V124 HydrophobicContact CG1-CG2 4.07Å; V108-I133 VanDerWaalsContact CA-O 3.25Å; V108-I133 WeakPolarHBondContact CA-O 3.2Å; V108-A138 HydrophobicContact CB-CB 4.4Å; V108-A138 HydrophobicContact CG1-CB 4.22Å; V108-P250 WeakPolarHBondContact O-CB 3.26Å
109A98.5Very high97.9Very high0 Ų034 Ų340%017%0.168CC..EExtended strand (participates in β ladder)trans-139.2146.3176.200000112.2D94 M111 L132 I133 V134 G135 V246 P250D94-A109 WeakPolarHBondContact OD1-CA 3.38Å; A109-M111 PolarHBondContact O-N 3.49Å; A109-M111 VanDerWaalsContact O-N 3.17Å; A109-L132 HydrophobicContact CB-CD1 4.08Å; A109-I133 PolarHBondContact N-O 3.15Å; A109-V134 HydrophobicContact CB-CG1 3.93Å; A109-V134 CarbonylContact O-C 3.2Å; A109-V134 VanDerWaalsContact O-CA 3.24Å; A109-V134 WeakPolarHBondContact O-CA 3.47Å; A109-G135 PolarHBondContact O-N 3.45Å; A109-V246 HydrophobicContact CB-CB 4.43Å; A109-V246 HydrophobicContact CB-CG1 3.73Å; A109-V246 HydrophobicContact CB-CG2 3.75Å; A109-P250 HydrophobicContact CB-CB 4.15Å; A109-P250 HydrophobicContact CB-CG 3.86Å
110S97.3Very high97.9Very high16 Ų1633 Ų3311%0.11216%0.162CC..EExtended strand (participates in β ladder)trans52.534-178.5-171.50000112.2L92 L93 D94 P112 G135L92-S110 WeakPolarHBondContact CD1-OG 3.04Å; L93-S110 PolarHBondContact O-N 2.8Å; D94-S110 PolarHBondContact OD1-N 2.99Å; S110-P112 WeakPolarHBondContact O-CD 3.44Å; S110-G135 WeakPolarHBondContact O-CA 3.44Å
111M97.9Very high97.9Very high0 Ų032.9 Ų32.90%016%0.161CC..EExtended strand (participates in β ladder)trans-80.7122.6-174.8-175.8175.664.500110.4L93 V108 A109 I114 A117 V120 A138 A139 A142L93-M111 PolarHBondContact N-O 3.18Å; L93-M111 PolarHBondContact O-N 3.31Å; V108-M111 HydrophobicContact CB-CB 4.47Å; V108-M111 HydrophobicContact CB-SD 4.29Å; V108-M111 HydrophobicContact CG1-SD 4.28Å; V108-M111 HydrophobicContact CG2-CE 3.95Å; V108-M111 HydrophobicContact CG2-SD 4.29Å; A109-M111 PolarHBondContact O-N 3.49Å; A109-M111 VanDerWaalsContact O-N 3.17Å; M111-I114 HydrophobicContact CE-CB 3.79Å; M111-I114 HydrophobicContact CE-CG2 4Å; M111-I114 HydrophobicContact SD-CB 4.11Å; M111-I114 HydrophobicContact SD-CG1 4.34Å; M111-A117 HydrophobicContact CE-CB 3.83Å; M111-V120 HydrophobicContact CE-CB 4.19Å; M111-V120 HydrophobicContact CE-CG2 4.03Å; M111-V120 HydrophobicContact SD-CB 4.29Å; M111-V120 HydrophobicContact SD-CG1 4.01Å; M111-V120 HydrophobicContact SD-CG2 4.24Å; M111-A138 HydrophobicContact CB-CB 4.09Å; M111-A138 HydrophobicContact CG-CB 3.91Å; M111-A138 HydrophobicContact SD-CB 4.08Å; M111-A139 HydrophobicContact CG-CB 4.16Å; M111-A142 HydrophobicContact SD-CB 4.46Å
112P97Very high98Very high21 Ų2129.5 Ų29.514%0.13614%0.144CC..  trans-85.9162.9174.534.4-34.4000112.1L92 S110 I114 G135 P136 A139L92-P112 HydrophobicContact CD2-CB 3.6Å; L92-P112 HydrophobicContact CD2-CG 4.47Å; S110-P112 WeakPolarHBondContact O-CD 3.44Å; P112-I114 PolarHBondContact O-N 2.62Å; P112-G135 WeakPolarHBondContact CD-O 3.32Å; P112-P136 HydrophobicContact CG-CB 4.46Å; P112-A139 HydrophobicContact CG-CB 4.05Å; P112-A139 WeakPolarHBondContact O-CB 3.03Å
113D96.5Very high98Very high68 Ų6827 Ų2736%0.36413%0.129SC..SBendtrans5615159.8-55.5-36.7000117.7P149 T150 S151D113-P149 HydrophobicContact CB-CB 4.47Å; D113-P149 CarbonylContact O-C 3.54Å; D113-P149 WeakPolarHBondContact O-CA 3.36Å; D113-T150 CarbonylContact C-O 3.47Å; D113-T150 VanDerWaalsContact CA-O 3.23Å; D113-T150 WeakPolarHBondContact CA-O 3.31Å; D113-T150 PolarHBondContact O-N 2.96Å; D113-T150 VanDerWaalsContact O-O 3.1Å; D113-S151 WeakPolarHBondContact OD1-CA 3.41Å
114I97.2Very high98.1Very high1 Ų123.4 Ų23.41%0.00511%0.111CC..  trans-129.8118.2176-56.5-70.3000108.4L93 M111 P112 V120 A139 A142 Y147 P149L93-I114 WeakPolarHBondContact CD1-O 3.36Å; M111-I114 HydrophobicContact CE-CB 3.79Å; M111-I114 HydrophobicContact CE-CG2 4Å; M111-I114 HydrophobicContact SD-CB 4.11Å; M111-I114 HydrophobicContact SD-CG1 4.34Å; P112-I114 PolarHBondContact O-N 2.62Å; I114-V120 HydrophobicContact CG2-CG2 3.72Å; I114-A139 HydrophobicContact CG1-CB 4.05Å; I114-A142 HydrophobicContact CD1-CB 4.01Å; I114-A142 HydrophobicContact CG1-CB 3.83Å; I114-A142 HydrophobicContact CG2-CB 4.15Å; I114-Y147 HydrophobicContact CG2-CD1 4.26Å; I114-Y147 HydrophobicContact CG2-CG 4.36Å; I114-P149 HydrophobicContact CD1-CG 4.49Å
115R95.7Very high98.1Very high63 Ų6318.6 Ų18.624%0.2389%0.089CC..SBendtrans-73.1-33.3-174.2-71-178.963-166.90.6113.3D72 Y81 A117 L152D72-R115 IonicContact OD1-CZ 3.72Å; D72-R115 IonicContact OD1-NE 3.17Å; D72-R115 PolarHBondContact OD1-NE 2.02Å; D72-R115 IonicContact OD1-NH2 3.99Å; D72-R115 PolarHBondContact OD1-NH2 3.12Å; Y81-R115 HydrophobicContact CD2-CG 4.08Å; Y81-R115 HydrophobicContact CG-CG 4.33Å; R115-A117 VanDerWaalsContact C-N 3.33Å; R115-A117 PolarHBondContact O-N 2.96Å; R115-A117 VanDerWaalsContact O-N 3.14Å; R115-L152 HydrophobicContact CB-CD2 4.34Å; R115-L152 HydrophobicContact CG-CD2 3.63Å
116Q96.9Very high98.1Very high43 Ų4322.8 Ų22.820%0.20111%0.11CC..  trans-90.156-171.2-60.476.727.700112.4S118 Q119 V120 Y147Q116-S118 VanDerWaalsContact C-N 3.31Å; Q116-S118 PolarHBondContact O-N 3.23Å; Q116-Q119 HydrophobicContact CB-CB 3.97Å; Q116-Q119 HydrophobicContact CB-CG 3.98Å; Q116-Q119 PolarHBondContact O-N 3.45Å; Q116-V120 WeakPolarHBondContact O-CG2 3.38Å; Q116-V120 PolarHBondContact O-N 3.16Å; Q116-Y147 HydrophobicContact CB-CD1 4.12Å; Q116-Y147 HydrophobicContact CB-CE1 3.88Å
117A98.1Very high98Very high0 Ų025.2 Ų25.20%013%0.127CC..Hα-helixtrans-57-42-171.900000113.3E71 L93 A95 V108 M111 R115 Q119 V120 A121E71-A117 WeakPolarHBondContact OE1-CB 3.25Å; E71-A117 PolarHBondContact OE2-N 2.95Å; L93-A117 HydrophobicContact CB-CB 3.72Å; L93-A117 HydrophobicContact CD1-CB 3.89Å; L93-A117 HydrophobicContact CG-CB 4.46Å; A95-A117 HydrophobicContact CB-CB 3.77Å; V108-A117 HydrophobicContact CG2-CB 4.35Å; M111-A117 HydrophobicContact CE-CB 3.83Å; R115-A117 VanDerWaalsContact C-N 3.33Å; R115-A117 PolarHBondContact O-N 2.96Å; R115-A117 VanDerWaalsContact O-N 3.14Å; A117-Q119 VanDerWaalsContact C-N 3.33Å; A117-Q119 PolarHBondContact O-N 2.82Å; A117-V120 PolarHBondContact O-N 2.88Å; A117-A121 PolarHBondContact O-N 2.91Å
118S98.5Very high98Very high1 Ų127 Ų271%0.00714%0.138CC..Hα-helixtrans-63-34.3175.860.60000113.8C67 T68 E71 Q116 A121 R122C67-S118 VanDerWaalsContact CB-CB 3.42Å; T68-S118 PolarHBondContact N-OG 3.07Å; T68-S118 PolarHBondContact OG1-OG 3.09Å; T68-S118 VanDerWaalsContact OG1-OG 3.05Å; E71-S118 VanDerWaalsContact OE1-CB 3.3Å; E71-S118 WeakPolarHBondContact OE1-CB 3.25Å; E71-S118 PolarHBondContact OE1-N 3.44Å; E71-S118 PolarHBondContact OE1-OG 3.43Å; E71-S118 PolarHBondContact OE2-N 2.96Å; E71-S118 PolarHBondContact OE2-OG 3.1Å; Q116-S118 VanDerWaalsContact C-N 3.31Å; Q116-S118 PolarHBondContact O-N 3.23Å; S118-A121 PolarHBondContact O-N 2.84Å; S118-R122 PolarHBondContact O-N 3.02Å
119Q98.8Very high97.9Very high61 Ų6136.5 Ų36.529%0.28518%0.182SC..Hα-helixtrans-73.3-38.4175.3-57179.428.100111.2V64 T68 Q116 A117 A121 R122 D123 Y147V64-Q119 HydrophobicContact CG1-CB 4.48Å; V64-Q119 HydrophobicContact CG1-CG 3.82Å; T68-Q119 WeakPolarHBondContact OG1-CG 3.39Å; T68-Q119 PolarHBondContact OG1-NE2 3.03Å; T68-Q119 VanDerWaalsContact OG1-NE2 3.17Å; Q116-Q119 HydrophobicContact CB-CB 3.97Å; Q116-Q119 HydrophobicContact CB-CG 3.98Å; Q116-Q119 PolarHBondContact O-N 3.45Å; A117-Q119 VanDerWaalsContact C-N 3.33Å; A117-Q119 PolarHBondContact O-N 2.82Å; Q119-A121 VanDerWaalsContact C-N 3.31Å; Q119-A121 PolarHBondContact O-N 2.85Å; Q119-R122 WeakPolarHBondContact O-CB 3.39Å; Q119-R122 PolarHBondContact O-N 3.1Å; Q119-D123 PolarHBondContact O-N 3Å; Q119-Y147 VanDerWaalsContact C-OH 3.27Å; Q119-Y147 HydrophobicContact CB-CE1 3.86Å; Q119-Y147 VanDerWaalsContact CB-OH 3.22Å; Q119-Y147 WeakPolarHBondContact CB-OH 3.3Å; Q119-Y147 PolarHBondContact O-OH 3.24Å
120V98.8Very high97.9Very high0 Ų042.7 Ų42.70%021%0.211CC..Hα-helixtrans-63.3-40.8173.1-175.10000110.4V108 M111 I114 Q116 A117 R122 D123 V124 F141 A142 Y147V108-V120 HydrophobicContact CG1-CB 4.27Å; V108-V120 HydrophobicContact CG1-CG1 3.64Å; M111-V120 HydrophobicContact CE-CB 4.19Å; M111-V120 HydrophobicContact CE-CG2 4.03Å; M111-V120 HydrophobicContact SD-CB 4.29Å; M111-V120 HydrophobicContact SD-CG1 4.01Å; M111-V120 HydrophobicContact SD-CG2 4.24Å; I114-V120 HydrophobicContact CG2-CG2 3.72Å; Q116-V120 WeakPolarHBondContact O-CG2 3.38Å; Q116-V120 PolarHBondContact O-N 3.16Å; A117-V120 PolarHBondContact O-N 2.88Å; V120-R122 VanDerWaalsContact C-N 3.34Å; V120-R122 PolarHBondContact O-N 3.42Å; V120-D123 CarbonylContact O-C 3.59Å; V120-D123 WeakPolarHBondContact O-CA 3.39Å; V120-D123 WeakPolarHBondContact O-CB 3.29Å; V120-D123 PolarHBondContact O-N 2.94Å; V120-V124 WeakPolarHBondContact O-CG2 3.28Å; V120-V124 PolarHBondContact O-N 2.96Å; V120-F141 HydrophobicContact CG1-CD1 3.91Å; V120-F141 HydrophobicContact CG1-CE1 4.07Å; V120-A142 HydrophobicContact CB-CB 4.49Å; V120-A142 HydrophobicContact CG1-CB 3.89Å; V120-A142 HydrophobicContact CG2-CB 3.66Å; V120-Y147 HydrophobicContact CG2-CD1 4.18Å; V120-Y147 HydrophobicContact CG2-CD2 4.21Å; V120-Y147 HydrophobicContact CG2-CE1 4.07Å; V120-Y147 HydrophobicContact CG2-CE2 4.08Å; V120-Y147 HydrophobicContact CG2-CG 4.26Å
121A98.9Very high97.9Very high0 Ų045.3 Ų45.30%023%0.226CC..Hα-helixtrans-59.5-41.8173.500000112.1A95 V97 G106 A117 S118 Q119 D123 V124 L125A95-A121 HydrophobicContact CB-CB 4.22Å; V97-A121 HydrophobicContact CG2-CB 4.08Å; G106-A121 CarbonylContact C-O 3.53Å; G106-A121 WeakPolarHBondContact CA-O 3.31Å; A117-A121 PolarHBondContact O-N 2.91Å; S118-A121 PolarHBondContact O-N 2.84Å; Q119-A121 VanDerWaalsContact C-N 3.31Å; Q119-A121 PolarHBondContact O-N 2.85Å; A121-D123 VanDerWaalsContact C-N 3.32Å; A121-D123 PolarHBondContact O-N 3.32Å; A121-V124 PolarHBondContact O-N 3.19Å; A121-L125 PolarHBondContact O-N 2.98Å
122R98.8Very high98Very high75 Ų7548.7 Ų48.728%0.28324%0.244SC..Hα-helixtrans-60.9-38.8170.6-178.5-176.6177.2-97.39.1112.3I60 D61 V64 V97 S118 Q119 V120 L125 L126I60-R122 HydrophobicContact CG2-CG 4.18Å; D61-R122 IonicContact OD1-CZ 3.19Å; D61-R122 VanDerWaalsContact OD1-CZ 3.28Å; D61-R122 IonicContact OD1-NE 2.62Å; D61-R122 PolarHBondContact OD1-NE 2.95Å; D61-R122 IonicContact OD1-NH2 2.67Å; D61-R122 PolarHBondContact OD1-NH2 2.96Å; V64-R122 HydrophobicContact CG2-CB 3.94Å; V64-R122 HydrophobicContact CG2-CG 4.35Å; V97-R122 HydrophobicContact CG2-CB 4.43Å; S118-R122 PolarHBondContact O-N 3.02Å; Q119-R122 WeakPolarHBondContact O-CB 3.39Å; Q119-R122 PolarHBondContact O-N 3.1Å; V120-R122 VanDerWaalsContact C-N 3.34Å; V120-R122 PolarHBondContact O-N 3.42Å; R122-L125 WeakPolarHBondContact O-CB 3.24Å; R122-L125 PolarHBondContact O-N 2.9Å; R122-L126 HydrophobicContact CG-CD1 3.75Å; R122-L126 HydrophobicContact CG-CG 4.26Å; R122-L126 WeakPolarHBondContact O-CB 3.48Å; R122-L126 WeakPolarHBondContact O-CG 3.34Å; R122-L126 PolarHBondContact O-N 2.97Å
123D98.7Very high98.1Very high15 Ų1549.3 Ų49.38%0.0825%0.246CC..Hα-helixtrans-68.1-37.7176.5-9021.6000112.2Q119 V120 A121 L125 L126 S127 F141 R145Q119-D123 PolarHBondContact O-N 3Å; V120-D123 CarbonylContact O-C 3.59Å; V120-D123 WeakPolarHBondContact O-CA 3.39Å; V120-D123 WeakPolarHBondContact O-CB 3.29Å; V120-D123 PolarHBondContact O-N 2.94Å; A121-D123 VanDerWaalsContact C-N 3.32Å; A121-D123 PolarHBondContact O-N 3.32Å; D123-L125 VanDerWaalsContact C-N 3.31Å; D123-L125 PolarHBondContact O-N 3.02Å; D123-L126 PolarHBondContact O-N 3.08Å; D123-S127 WeakPolarHBondContact O-CA 3.38Å; D123-S127 VanDerWaalsContact O-CB 3.29Å; D123-S127 WeakPolarHBondContact O-CB 3.38Å; D123-S127 PolarHBondContact O-N 3.47Å; D123-S127 PolarHBondContact O-OG 2.72Å; D123-F141 HydrophobicContact CB-CE1 4.18Å; D123-F141 HydrophobicContact CB-CZ 4.3Å; D123-R145 HydrophobicContact CB-CG 4.36Å; D123-R145 WeakPolarHBondContact OD2-CB 3.34Å; D123-R145 WeakPolarHBondContact OD2-CG 3.26Å; D123-R145 IonicContact OD2-CZ 3.91Å; D123-R145 IonicContact OD2-NE 2.92Å; D123-R145 PolarHBondContact OD2-NE 2.82Å; D123-R145 IonicContact OD2-NH2 3.84Å
124V98.8Very high98.2Very high0 Ų049.8 Ų49.80%025%0.251CS..Hα-helixtrans-57.8-48170.7175.80000109.9V108 V120 A121 L126 T128 H130 I133 F141V108-V124 HydrophobicContact CG1-CG2 4.07Å; V120-V124 WeakPolarHBondContact O-CG2 3.28Å; V120-V124 PolarHBondContact O-N 2.96Å; A121-V124 PolarHBondContact O-N 3.19Å; V124-L126 PolarHBondContact O-N 2.84Å; V124-T128 PolarHBondContact O-N 2.96Å; V124-T128 PolarHBondContact O-OG1 2.68Å; V124-H130 WeakPolarHBondContact CG1-O 3.36Å; V124-I133 HydrophobicContact CG1-CD1 4.5Å; V124-I133 HydrophobicContact CG1-CG1 4.37Å; V124-I133 HydrophobicContact CG2-CD1 3.91Å; V124-I133 HydrophobicContact CG2-CG1 4.16Å; V124-F141 HydrophobicContact CB-CE1 4.47Å; V124-F141 HydrophobicContact CG2-CD1 4.03Å; V124-F141 HydrophobicContact CG2-CE1 3.5Å; V124-F141 VanDerWaalsContact CG2-CE1 3.5Å; V124-F141 HydrophobicContact CG2-CZ 4.12Å
125L98.6Very high98.2Very high13 Ų1350.2 Ų50.27%0.06826%0.256CS..Hα-helixtrans-57.9-47.8178.3173.765.9000112.2I60 V97 E104 A121 R122 D123I60-L125 HydrophobicContact CD1-CD2 4.27Å; V97-L125 HydrophobicContact CB-CD2 4.41Å; V97-L125 HydrophobicContact CG1-CD2 3.95Å; E104-L125 VanDerWaalsContact C-CD1 3.43Å; E104-L125 HydrophobicContact CB-CD1 3.44Å; E104-L125 VanDerWaalsContact CB-CD1 3.44Å; A121-L125 PolarHBondContact O-N 2.98Å; R122-L125 WeakPolarHBondContact O-CB 3.24Å; R122-L125 PolarHBondContact O-N 2.9Å; D123-L125 VanDerWaalsContact C-N 3.31Å; D123-L125 PolarHBondContact O-N 3.02Å
126L98Very high98.3Very high102 Ų10251.5 Ų51.553%0.53427%0.272SS..Hα-helixtrans-91.9-17.5-169.3-64.3-179.9000114.6R122 D123 V124R122-L126 HydrophobicContact CG-CD1 3.75Å; R122-L126 HydrophobicContact CG-CG 4.26Å; R122-L126 WeakPolarHBondContact O-CB 3.48Å; R122-L126 WeakPolarHBondContact O-CG 3.34Å; R122-L126 PolarHBondContact O-N 2.97Å; D123-L126 PolarHBondContact O-N 3.08Å; V124-L126 PolarHBondContact O-N 2.84Å
127S97.7Very high98.4Very high50 Ų5055.5 Ų55.535%0.3530%0.295SS..Hα-helixtrans-123.33.7-171.674.70000115D123D123-S127 WeakPolarHBondContact O-CA 3.38Å; D123-S127 VanDerWaalsContact O-CB 3.29Å; D123-S127 WeakPolarHBondContact O-CB 3.38Å; D123-S127 PolarHBondContact O-N 3.47Å; D123-S127 PolarHBondContact O-OG 2.72Å
128T98.1Very high98.4Very high39 Ų3955.5 Ų55.524%0.23930%0.295CS..  trans-138.3158.8178.383.90000110.8V124 H130 F141V124-T128 PolarHBondContact O-N 2.96Å; V124-T128 PolarHBondContact O-OG1 2.68Å; T128-H130 PolarHBondContact OG1-N 2.78Å; T128-H130 VanDerWaalsContact OG1-N 3.09Å; T128-H130 PolarHBondContact OG1-O 2.96Å; T128-F141 HydrophobicContact CG2-CE2 3.68Å; T128-F141 HydrophobicContact CG2-CZ 3.85Å
129E97.1Very high98.4Very high199 Ų19955.9 Ų55.993%0.9330%0.298SS*.SBendtrans-86.37.1167.2-61.9-17917100111.8
130H98.3Very high98.4Very high129 Ų12957.7 Ų57.760%0.59731%0.306SS*.  trans-100.4152.3-176.2-63.2-42.2000111.6V124 T128V124-H130 WeakPolarHBondContact CG1-O 3.36Å; T128-H130 PolarHBondContact OG1-N 2.78Å; T128-H130 VanDerWaalsContact OG1-N 3.09Å; T128-H130 PolarHBondContact OG1-O 2.96Å
131T98.6Very high98.4Very high71 Ų7159.2 Ų59.244%0.43631%0.313SS..SBendtrans-90.7-40.5179.7-60.70000113.9V105 G106 A107V105-T131 HydrophobicContact CB-CG2 3.74Å; V105-T131 HydrophobicContact CG1-CG2 3.77Å; V105-T131 WeakPolarHBondContact O-CA 3.47Å; G106-T131 CarbonylContact C-O 3.55Å; G106-T131 WeakPolarHBondContact CA-O 3.24Å; A107-T131 PolarHBondContact N-O 3.35Å
132L98.7Very high98.3Very high71 Ų7159.2 Ų59.237%0.37231%0.313SS..EExtended strand (participates in β ladder)trans-142.9126.9-167.8174.863000110.8A107 A109 V134 P250 I251A107-L132 HydrophobicContact CB-CB 4.34Å; A107-L132 HydrophobicContact CB-CD1 3.6Å; A107-L132 WeakPolarHBondContact O-CA 3.43Å; A109-L132 HydrophobicContact CB-CD1 4.08Å; L132-V134 HydrophobicContact CD1-CG1 3.97Å; L132-V134 HydrophobicContact CD2-CG1 4.13Å; L132-V134 HydrophobicContact CG-CG1 3.78Å; L132-P250 HydrophobicContact CD1-CB 4.5Å; L132-I251 HydrophobicContact CD2-CD1 4.33Å
133I98.7Very high98.3Very high34 Ų3459.5 Ų59.517%0.17432%0.316CS..EExtended strand (participates in β ladder)trans-118.8137.3172.7-51.1-178.3000108.5A107 V108 A109 V124 A138 F141A107-I133 PolarHBondContact O-N 2.89Å; A107-I133 VanDerWaalsContact O-N 3.08Å; V108-I133 VanDerWaalsContact CA-O 3.25Å; V108-I133 WeakPolarHBondContact CA-O 3.2Å; A109-I133 PolarHBondContact N-O 3.15Å; V124-I133 HydrophobicContact CG1-CD1 4.5Å; V124-I133 HydrophobicContact CG1-CG1 4.37Å; V124-I133 HydrophobicContact CG2-CD1 3.91Å; V124-I133 HydrophobicContact CG2-CG1 4.16Å; I133-A138 HydrophobicContact CB-CB 4.34Å; I133-A138 HydrophobicContact CG2-CB 3.96Å; I133-F141 HydrophobicContact CD1-CB 4.22Å; I133-F141 HydrophobicContact CD1-CD1 4Å; I133-F141 HydrophobicContact CD1-CD2 3.98Å; I133-F141 HydrophobicContact CD1-CE1 4.39Å; I133-F141 HydrophobicContact CD1-CE2 4.35Å; I133-F141 HydrophobicContact CD1-CG 3.78Å
134V98.6Very high98.3Very high79 Ų7963.1 Ų63.148%0.47934%0.343SS..EExtended strand (participates in β ladder)trans-127.9157.4-169.6-53.60000114.3A109 L132 A138A109-V134 HydrophobicContact CB-CG1 3.93Å; A109-V134 CarbonylContact O-C 3.2Å; A109-V134 VanDerWaalsContact O-CA 3.24Å; A109-V134 WeakPolarHBondContact O-CA 3.47Å; L132-V134 HydrophobicContact CD1-CG1 3.97Å; L132-V134 HydrophobicContact CD2-CG1 4.13Å; L132-V134 HydrophobicContact CG-CG1 3.78Å; V134-A138 PolarHBondContact O-N 3.25Å
135G98.1Very high98.3Very high10 Ų1069 Ų6910%0.10337%0.365CS..THydrogen-bonded Turntrans68.3-155.7169.900000113.7A109 S110 P112 L137 A138A109-G135 PolarHBondContact O-N 3.45Å; S110-G135 WeakPolarHBondContact O-CA 3.44Å; P112-G135 WeakPolarHBondContact CD-O 3.32Å; G135-L137 PolarHBondContact O-N 3.32Å; G135-L137 VanDerWaalsContact O-N 3.15Å; G135-A138 VanDerWaalsContact O-CB 3.32Å; G135-A138 WeakPolarHBondContact O-CB 3.19Å; G135-A138 PolarHBondContact O-N 3.2Å
136P97.5Very high98.3Very high89 Ų8971.3 Ų71.358%0.57839%0.392SS*.Hα-helixtrans-56.1-29.4176.6-26.835.6000113.9P112 A138 A139 E140P112-P136 HydrophobicContact CG-CB 4.46Å; P136-A138 VanDerWaalsContact C-N 3.3Å; P136-A138 PolarHBondContact O-N 2.94Å; P136-A139 WeakPolarHBondContact O-CB 3.39Å; P136-A139 PolarHBondContact O-N 2.93Å; P136-A139 VanDerWaalsContact O-N 3.11Å; P136-E140 PolarHBondContact O-N 3.36Å
137L98.4Very high98.3Very high128 Ų12868.1 Ų68.167%0.6737%0.373SS*.Hα-helixtrans-71.8-22.9178.1-62-179.2000113G135 A139 E140 F141G135-L137 PolarHBondContact O-N 3.32Å; G135-L137 VanDerWaalsContact O-N 3.15Å; L137-A139 VanDerWaalsContact C-N 3.34Å; L137-E140 HydrophobicContact CD2-CG 4.24Å; L137-E140 PolarHBondContact O-N 3.45Å; L137-F141 PolarHBondContact O-N 2.84Å
138A98.6Very high98.3Very high0 Ų070.7 Ų70.70%039%0.387CS..Hα-helixtrans-66.8-37.6167.700000111.4V108 M111 I133 V134 G135 P136 F141 A142V108-A138 HydrophobicContact CB-CB 4.4Å; V108-A138 HydrophobicContact CG1-CB 4.22Å; M111-A138 HydrophobicContact CB-CB 4.09Å; M111-A138 HydrophobicContact CG-CB 3.91Å; M111-A138 HydrophobicContact SD-CB 4.08Å; I133-A138 HydrophobicContact CB-CB 4.34Å; I133-A138 HydrophobicContact CG2-CB 3.96Å; V134-A138 PolarHBondContact O-N 3.25Å; G135-A138 VanDerWaalsContact O-CB 3.32Å; G135-A138 WeakPolarHBondContact O-CB 3.19Å; G135-A138 PolarHBondContact O-N 3.2Å; P136-A138 VanDerWaalsContact C-N 3.3Å; P136-A138 PolarHBondContact O-N 2.94Å; A138-F141 WeakPolarHBondContact O-CB 3.38Å; A138-F141 PolarHBondContact O-N 2.94Å; A138-A142 PolarHBondContact O-N 3.21Å
139A98.3Very high98.2Very high9 Ų972.1 Ų72.17%0.07440%0.397CS..Hα-helixtrans-70.1-36.8174.300000112M111 P112 I114 P136 L137 F141 A142 K143M111-A139 HydrophobicContact CG-CB 4.16Å; P112-A139 HydrophobicContact CG-CB 4.05Å; P112-A139 WeakPolarHBondContact O-CB 3.03Å; I114-A139 HydrophobicContact CG1-CB 4.05Å; P136-A139 WeakPolarHBondContact O-CB 3.39Å; P136-A139 PolarHBondContact O-N 2.93Å; P136-A139 VanDerWaalsContact O-N 3.11Å; L137-A139 VanDerWaalsContact C-N 3.34Å; A139-F141 VanDerWaalsContact C-N 3.35Å; A139-A142 PolarHBondContact O-N 3.29Å; A139-K143 WeakPolarHBondContact O-CG 3.36Å; A139-K143 PolarHBondContact O-N 3.06Å
140E98.5Very high98.1Very high99 Ų9965.3 Ų65.346%0.46337%0.369SS..Hα-helixtrans-60.4-44.2170.6-64.8-54.9142.300111.9P136 L137 K143 S144P136-E140 PolarHBondContact O-N 3.36Å; L137-E140 HydrophobicContact CD2-CG 4.24Å; L137-E140 PolarHBondContact O-N 3.45Å; E140-K143 PolarHBondContact O-N 2.85Å; E140-K143 VanDerWaalsContact OE1-CE 3.31Å; E140-K143 WeakPolarHBondContact OE1-CE 3.37Å; E140-K143 IonicContact OE1-NZ 3.37Å; E140-K143 PolarHBondContact OE1-NZ 2.87Å; E140-K143 WeakPolarHBondContact OE2-CE 3.47Å; E140-K143 IonicContact OE2-NZ 3.53Å; E140-K143 PolarHBondContact OE2-NZ 3.02Å; E140-S144 PolarHBondContact O-N 3.06Å
141F98.7Very high97.9Very high32 Ų3262.1 Ų62.114%0.1436%0.361CS..Hα-helixtrans-57.9-50172.6169.7-101.4000111V120 D123 V124 T128 I133 L137 A138 A139 K143 S144 R145V120-F141 HydrophobicContact CG1-CD1 3.91Å; V120-F141 HydrophobicContact CG1-CE1 4.07Å; D123-F141 HydrophobicContact CB-CE1 4.18Å; D123-F141 HydrophobicContact CB-CZ 4.3Å; V124-F141 HydrophobicContact CB-CE1 4.47Å; V124-F141 HydrophobicContact CG2-CD1 4.03Å; V124-F141 HydrophobicContact CG2-CE1 3.5Å; V124-F141 VanDerWaalsContact CG2-CE1 3.5Å; V124-F141 HydrophobicContact CG2-CZ 4.12Å; T128-F141 HydrophobicContact CG2-CE2 3.68Å; T128-F141 HydrophobicContact CG2-CZ 3.85Å; I133-F141 HydrophobicContact CD1-CB 4.22Å; I133-F141 HydrophobicContact CD1-CD1 4Å; I133-F141 HydrophobicContact CD1-CD2 3.98Å; I133-F141 HydrophobicContact CD1-CE1 4.39Å; I133-F141 HydrophobicContact CD1-CE2 4.35Å; I133-F141 HydrophobicContact CD1-CG 3.78Å; L137-F141 PolarHBondContact O-N 2.84Å; A138-F141 WeakPolarHBondContact O-CB 3.38Å; A138-F141 PolarHBondContact O-N 2.94Å; A139-F141 VanDerWaalsContact C-N 3.35Å; F141-K143 VanDerWaalsContact C-N 3.35Å; F141-K143 PolarHBondContact O-N 3Å; F141-S144 WeakPolarHBondContact O-CA 3.32Å; F141-S144 WeakPolarHBondContact O-CB 3.38Å; F141-S144 PolarHBondContact O-N 3.5Å; F141-S144 PolarHBondContact O-OG 2.96Å; F141-R145 HydrophobicContact CE1-CG 4.08Å; F141-R145 HydrophobicContact CE2-CG 4.1Å; F141-R145 HydrophobicContact CZ-CG 3.85Å; F141-R145 WeakPolarHBondContact O-CG 3.31Å; F141-R145 PolarHBondContact O-N 3.44Å; F141-R145 VanDerWaalsContact O-N 3.16Å
142A98.7Very high97.8Very high0 Ų058.8 Ų58.80%034%0.34CS..Hα-helixtrans-57-45.6176.700000112M111 I114 V120 A138 A139 S144 R145 G146 Y147M111-A142 HydrophobicContact SD-CB 4.46Å; I114-A142 HydrophobicContact CD1-CB 4.01Å; I114-A142 HydrophobicContact CG1-CB 3.83Å; I114-A142 HydrophobicContact CG2-CB 4.15Å; V120-A142 HydrophobicContact CB-CB 4.49Å; V120-A142 HydrophobicContact CG1-CB 3.89Å; V120-A142 HydrophobicContact CG2-CB 3.66Å; A138-A142 PolarHBondContact O-N 3.21Å; A139-A142 PolarHBondContact O-N 3.29Å; A142-S144 VanDerWaalsContact C-N 3.26Å; A142-S144 PolarHBondContact O-N 3.47Å; A142-R145 CarbonylContact O-C 3.03Å; A142-R145 WeakPolarHBondContact O-CA 3.27Å; A142-R145 WeakPolarHBondContact O-CB 3.31Å; A142-R145 PolarHBondContact O-N 3.26Å; A142-G146 PolarHBondContact O-N 3.3Å; A142-Y147 HydrophobicContact CB-CD2 4.07Å; A142-Y147 HydrophobicContact CB-CG 4.24Å; A142-Y147 WeakPolarHBondContact O-CD2 3.26Å; A142-Y147 PolarHBondContact O-N 3.04Å
143K98.6Very high97.5Very high81 Ų8157.8 Ų57.835%0.35234%0.335SS..Hα-helixtrans-57.4-40.2174.9-72.3-177.4-59.7-179.80112.3A139 E140 F141 R145 G146 P149A139-K143 WeakPolarHBondContact O-CG 3.36Å; A139-K143 PolarHBondContact O-N 3.06Å; E140-K143 PolarHBondContact O-N 2.85Å; E140-K143 VanDerWaalsContact OE1-CE 3.31Å; E140-K143 WeakPolarHBondContact OE1-CE 3.37Å; E140-K143 IonicContact OE1-NZ 3.37Å; E140-K143 PolarHBondContact OE1-NZ 2.87Å; E140-K143 WeakPolarHBondContact OE2-CE 3.47Å; E140-K143 IonicContact OE2-NZ 3.53Å; E140-K143 PolarHBondContact OE2-NZ 3.02Å; F141-K143 VanDerWaalsContact C-N 3.35Å; F141-K143 PolarHBondContact O-N 3Å; K143-R145 PolarHBondContact O-N 2.86Å; K143-G146 PolarHBondContact O-N 2.7Å; K143-P149 HydrophobicContact CD-CG 3.38Å; K143-P149 HydrophobicContact CG-CG 3.58Å
144S98.3Very high97.3Very high91 Ų9157 Ų5764%0.63633%0.333SS*.Hα-helixtrans-63.8-22.8175.882.60000113.6E140 F141 A142E140-S144 PolarHBondContact O-N 3.06Å; F141-S144 WeakPolarHBondContact O-CA 3.32Å; F141-S144 WeakPolarHBondContact O-CB 3.38Å; F141-S144 PolarHBondContact O-N 3.5Å; F141-S144 PolarHBondContact O-OG 2.96Å; A142-S144 VanDerWaalsContact C-N 3.26Å; A142-S144 PolarHBondContact O-N 3.47Å
145R98Very high97Very high123 Ų12358.9 Ų58.946%0.46435%0.346SS..THydrogen-bonded Turntrans-89.2-1.1174.5-61-60.2-58.1167-2.1113.8D123 F141 A142 K143 Y147D123-R145 HydrophobicContact CB-CG 4.36Å; D123-R145 WeakPolarHBondContact OD2-CB 3.34Å; D123-R145 WeakPolarHBondContact OD2-CG 3.26Å; D123-R145 IonicContact OD2-CZ 3.91Å; D123-R145 IonicContact OD2-NE 2.92Å; D123-R145 PolarHBondContact OD2-NE 2.82Å; D123-R145 IonicContact OD2-NH2 3.84Å; F141-R145 HydrophobicContact CE1-CG 4.08Å; F141-R145 HydrophobicContact CE2-CG 4.1Å; F141-R145 HydrophobicContact CZ-CG 3.85Å; F141-R145 WeakPolarHBondContact O-CG 3.31Å; F141-R145 PolarHBondContact O-N 3.44Å; F141-R145 VanDerWaalsContact O-N 3.16Å; A142-R145 CarbonylContact O-C 3.03Å; A142-R145 WeakPolarHBondContact O-CA 3.27Å; A142-R145 WeakPolarHBondContact O-CB 3.31Å; A142-R145 PolarHBondContact O-N 3.26Å; K143-R145 PolarHBondContact O-N 2.86Å; R145-Y147 HydrophobicContact CB-CD2 3.83Å; R145-Y147 HydrophobicContact CB-CE2 3.76Å
146G98.1Very high96.7Very high62 Ų6262.5 Ų62.564%0.63936%0.359SS*.THydrogen-bonded Turntrans96.77.5176.100000115.3A142 K143A142-G146 PolarHBondContact O-N 3.3Å; K143-G146 PolarHBondContact O-N 2.7Å
147Y98.2Very high96.5Very high34 Ų3458.2 Ų58.213%0.13333%0.332CS..PPolyproline II helixtrans-71.4139.6175.2-65.2-96.6000110.7I114 Q116 Q119 V120 A142 R145I114-Y147 HydrophobicContact CG2-CD1 4.26Å; I114-Y147 HydrophobicContact CG2-CG 4.36Å; Q116-Y147 HydrophobicContact CB-CD1 4.12Å; Q116-Y147 HydrophobicContact CB-CE1 3.88Å; Q119-Y147 VanDerWaalsContact C-OH 3.27Å; Q119-Y147 HydrophobicContact CB-CE1 3.86Å; Q119-Y147 VanDerWaalsContact CB-OH 3.22Å; Q119-Y147 WeakPolarHBondContact CB-OH 3.3Å; Q119-Y147 PolarHBondContact O-OH 3.24Å; V120-Y147 HydrophobicContact CG2-CD1 4.18Å; V120-Y147 HydrophobicContact CG2-CD2 4.21Å; V120-Y147 HydrophobicContact CG2-CE1 4.07Å; V120-Y147 HydrophobicContact CG2-CE2 4.08Å; V120-Y147 HydrophobicContact CG2-CG 4.26Å; A142-Y147 HydrophobicContact CB-CD2 4.07Å; A142-Y147 HydrophobicContact CB-CG 4.24Å; A142-Y147 WeakPolarHBondContact O-CD2 3.26Å; A142-Y147 PolarHBondContact O-N 3.04Å; R145-Y147 HydrophobicContact CB-CD2 3.83Å; R145-Y147 HydrophobicContact CB-CE2 3.76Å
148T97.6Very high96.3Very high104 Ų10456.5 Ų56.564%0.63832%0.32SS*.PPolyproline II helixtrans-90.3122179.5-61.80000110.4T150T148-T150 PolarHBondContact O-N 3.38Å
149P97.1Very high96.1Very high70 Ų7059.8 Ų59.846%0.45534%0.337SS..PPolyproline II helixtrans-61.2127.9176.5-24.536.4000111.5D113 I114 K143D113-P149 HydrophobicContact CB-CB 4.47Å; D113-P149 CarbonylContact O-C 3.54Å; D113-P149 WeakPolarHBondContact O-CA 3.36Å; I114-P149 HydrophobicContact CD1-CG 4.49Å; K143-P149 HydrophobicContact CD-CG 3.38Å; K143-P149 HydrophobicContact CG-CG 3.58Å
150T94.8Very high95.9Very high56 Ų5662 Ų6234%0.34435%0.348SS..  trans-137.3122.6175.7-57.50000107.5D113 T148 L152D113-T150 CarbonylContact C-O 3.47Å; D113-T150 VanDerWaalsContact CA-O 3.23Å; D113-T150 WeakPolarHBondContact CA-O 3.31Å; D113-T150 PolarHBondContact O-N 2.96Å; D113-T150 VanDerWaalsContact O-O 3.1Å; T148-T150 PolarHBondContact O-N 3.38Å; T150-L152 PolarHBondContact O-N 2.98Å
151S94.8Very high95.7Very high62 Ų6258.9 Ų58.943%0.43433%0.332SS..  trans-52.5128.4176.7-1770000109.9Y81 D113 D153Y81-S151 VanDerWaalsContact CE2-O 3.28Å; Y81-S151 WeakPolarHBondContact CE2-O 3.46Å; D113-S151 WeakPolarHBondContact OD1-CA 3.41Å; S151-D153 VanDerWaalsContact C-N 3.26Å; S151-D153 PolarHBondContact OG-N 3.09Å
152L95.3Very high95.6Very high0 Ų061.1 Ų61.10%035%0.345CS..  trans-82.3-11.9177-61.4176.7000112.2Y81 G82 T91 L93 R115 T150Y81-L152 HydrophobicContact CD2-CD2 4.08Å; G82-L152 WeakPolarHBondContact CA-O 3.32Å; G82-L152 PolarHBondContact N-O 3.49Å; T91-L152 HydrophobicContact CG2-CB 4.06Å; T91-L152 WeakPolarHBondContact O-CD1 3.42Å; T91-L152 PolarHBondContact OG1-O 3.42Å; L93-L152 HydrophobicContact CD1-CD1 3.86Å; L93-L152 HydrophobicContact CD1-CD2 4.23Å; L93-L152 HydrophobicContact CD2-CD1 4.34Å; L93-L152 HydrophobicContact CG-CD1 3.65Å; R115-L152 HydrophobicContact CB-CD2 4.34Å; R115-L152 HydrophobicContact CG-CD2 3.63Å; T150-L152 PolarHBondContact O-N 2.98Å
153D93.5Very high95.5Very high50 Ų5066.9 Ų66.927%0.26737%0.37SS..  trans-76.3129.5177.5-61.4-19.7000109.3H90 T91 S151H90-D153 VanDerWaalsContact CA-OD1 3.31Å; H90-D153 WeakPolarHBondContact CA-OD1 3.38Å; H90-D153 IonicContact CE1-OD2 2.62Å; H90-D153 IonicContact CG-OD2 2.81Å; H90-D153 IonicContact ND1-OD2 2.79Å; H90-D153 PolarHBondContact ND1-OD2 3.15Å; T91-D153 PolarHBondContact N-OD1 2.58Å; T91-D153 PolarHBondContact OG1-OD1 3Å; S151-D153 VanDerWaalsContact C-N 3.26Å; S151-D153 PolarHBondContact OG-N 3.09Å
154T92.7Very high95.3Very high19 Ų1963.4 Ų63.412%0.11735%0.354CS..  trans-121.5162.6-179.562.90000109.8Y81 G82 K156 S157 H158Y81-T154 HydrophobicContact CD2-CG2 4.37Å; Y81-T154 HydrophobicContact CE1-CG2 4.14Å; Y81-T154 HydrophobicContact CE2-CG2 3.74Å; G82-T154 WeakPolarHBondContact CA-OG1 3.05Å; G82-T154 PolarHBondContact O-OG1 3.41Å; T154-K156 PolarHBondContact O-N 2.86Å; T154-K156 VanDerWaalsContact O-N 3.1Å; T154-K156 PolarHBondContact OG1-N 3.13Å; T154-S157 PolarHBondContact N-OG 3.39Å; T154-S157 PolarHBondContact O-N 3.36Å; T154-S157 PolarHBondContact O-OG 3.13Å; T154-S157 PolarHBondContact OG1-N 3.46Å; T154-S157 VanDerWaalsContact OG1-N 3.14Å; T154-S157 PolarHBondContact OG1-OG 3.36Å; T154-H158 WeakPolarHBondContact O-CB 3.42Å; T154-H158 PolarHBondContact O-N 3.31Å
155P94.2Very high95.2Very high118 Ų11863.5 Ų63.577%0.76634%0.343SS*.Hα-helixtrans-52.4-32170.1-28.136.2000113D159P155-D159 WeakPolarHBondContact O-CB 3.32Å; P155-D159 PolarHBondContact O-N 3.27Å
156K91.7Very high95.1Very high85 Ų8566.5 Ų66.537%0.3736%0.36SS..Hα-helixtrans-68.8-53.5176.6-176.5-175.5-179.1-179.20112.2E77 T154 H158 D159 L160E77-K156 WeakPolarHBondContact OE1-CE 3.27Å; E77-K156 IonicContact OE1-NZ 2.72Å; E77-K156 PolarHBondContact OE1-NZ 2.96Å; T154-K156 PolarHBondContact O-N 2.86Å; T154-K156 VanDerWaalsContact O-N 3.1Å; T154-K156 PolarHBondContact OG1-N 3.13Å; K156-H158 VanDerWaalsContact C-N 3.25Å; K156-H158 PolarHBondContact O-N 2.89Å; K156-D159 PolarHBondContact O-N 3.18Å; K156-L160 WeakPolarHBondContact O-CG 3.46Å; K156-L160 PolarHBondContact O-N 3.38Å
157S91.9Very high94.9Very high0 Ų068.2 Ų68.20%035%0.354CS..Hα-helixtrans-63.9-34.5178.159.10000111.5T154 L160 W161T154-S157 PolarHBondContact N-OG 3.39Å; T154-S157 PolarHBondContact O-N 3.36Å; T154-S157 PolarHBondContact O-OG 3.13Å; T154-S157 PolarHBondContact OG1-N 3.46Å; T154-S157 VanDerWaalsContact OG1-N 3.14Å; T154-S157 PolarHBondContact OG1-OG 3.36Å; S157-L160 PolarHBondContact O-N 3.01Å; S157-W161 WeakPolarHBondContact O-CB 3.46Å; S157-W161 PolarHBondContact O-N 2.96Å
158H94.6Very high94.8Very high92 Ų9271.2 Ų71.243%0.42637%0.372SS..Hα-helixtrans-63.5-45.2172.7-168.371.7000113T154 K156 W161 L162T154-H158 WeakPolarHBondContact O-CB 3.42Å; T154-H158 PolarHBondContact O-N 3.31Å; K156-H158 VanDerWaalsContact C-N 3.25Å; K156-H158 PolarHBondContact O-N 2.89Å; H158-W161 AromaticContact CE1-CE3 3.78Å; H158-W161 AromaticContact CE1-CZ3 3.54Å; H158-W161 AromaticContact ND1-CE3 3.81Å; H158-W161 AromaticContact ND1-CZ3 3.96Å; H158-W161 PolarHBondContact O-N 3.49Å; H158-L162 WeakPolarHBondContact O-CG 3.36Å; H158-L162 PolarHBondContact O-N 2.77Å
159D95Very high94.6Very high69 Ų6966.4 Ų66.437%0.36934%0.343SS..Hα-helixtrans-62.9-40.7175.9178.160.3000112.1P155 K156 W161 L162 K163P155-D159 WeakPolarHBondContact O-CB 3.32Å; P155-D159 PolarHBondContact O-N 3.27Å; K156-D159 PolarHBondContact O-N 3.18Å; D159-W161 VanDerWaalsContact C-N 3.31Å; D159-W161 PolarHBondContact O-N 2.74Å; D159-L162 PolarHBondContact O-N 2.93Å; D159-K163 WeakPolarHBondContact O-CB 3.04Å; D159-K163 WeakPolarHBondContact O-CG 3.04Å; D159-K163 PolarHBondContact O-N 2.82Å; D159-K163 IonicContact OD1-NZ 2.86Å; D159-K163 WeakPolarHBondContact OD2-CE 3.03Å; D159-K163 IonicContact OD2-NZ 3.3Å; D159-K163 PolarHBondContact OD2-NZ 3.03Å
160L92.8Very high94.4Very high55 Ų5565 Ų6529%0.28833%0.33SS..Hα-helixtrans-58.1-43.9172.9-73.2174.7000111.8P85 K156 S157 W164 Y240P85-L160 HydrophobicContact CG-CB 4.49Å; K156-L160 WeakPolarHBondContact O-CG 3.46Å; K156-L160 PolarHBondContact O-N 3.38Å; S157-L160 PolarHBondContact O-N 3.01Å; L160-W164 WeakPolarHBondContact O-CB 3.25Å; L160-W164 PolarHBondContact O-N 3.42Å; L160-Y240 PolarHBondContact O-OH 3.47Å
161W95.3Very high94.3Very high34 Ų3464.2 Ų64.213%0.12933%0.326CS..Hα-helixtrans-67.7-41.9177.7174.176.9000113P85 E87 N88 G89 S157 H158 D159 K163 W164 K165P85-W161 HydrophobicContact CG-CB 4.2Å; E87-W161 PolarHBondContact O-NE1 3.41Å; N88-W161 VanDerWaalsContact O-CZ2 3.23Å; N88-W161 WeakPolarHBondContact O-CZ2 3.19Å; G89-W161 VanDerWaalsContact CA-CD1 3.44Å; G89-W161 VanDerWaalsContact N-NE1 3.19Å; S157-W161 WeakPolarHBondContact O-CB 3.46Å; S157-W161 PolarHBondContact O-N 2.96Å; H158-W161 AromaticContact CE1-CE3 3.78Å; H158-W161 AromaticContact CE1-CZ3 3.54Å; H158-W161 AromaticContact ND1-CE3 3.81Å; H158-W161 AromaticContact ND1-CZ3 3.96Å; H158-W161 PolarHBondContact O-N 3.49Å; D159-W161 VanDerWaalsContact C-N 3.31Å; D159-W161 PolarHBondContact O-N 2.74Å; W161-K163 PolarHBondContact O-N 2.87Å; W161-W164 WeakPolarHBondContact O-CB 3.48Å; W161-W164 PolarHBondContact O-N 3.47Å; W161-K165 HydrophobicContact CD2-CD 4.18Å; W161-K165 HydrophobicContact CE3-CD 4.46Å; W161-K165 HydrophobicContact CH2-CD 4.23Å; W161-K165 HydrophobicContact CZ2-CD 3.92Å; W161-K165 HydrophobicContact CZ3-CD 4.45Å; W161-K165 PolarHBondContact O-N 3.11Å
162L96.6Very high94.1Very high79 Ų7961.4 Ų61.441%0.41431%0.306SS..Hα-helixtrans-62.9-42175.4-72.3178.7000111.9H158 D159 W164 K165 K166H158-L162 WeakPolarHBondContact O-CG 3.36Å; H158-L162 PolarHBondContact O-N 2.77Å; D159-L162 PolarHBondContact O-N 2.93Å; L162-W164 VanDerWaalsContact C-N 3.35Å; L162-K165 PolarHBondContact O-N 3.44Å; L162-K166 WeakPolarHBondContact O-CB 3.31Å; L162-K166 PolarHBondContact O-N 2.85Å
163K95.6Very high93.9Very high120 Ų12064.6 Ų64.652%0.52232%0.321SS..Hα-helixtrans-60.7-43.6174.1-76.5169.7176.4165.20111.6D159 W161 K166 N167D159-K163 WeakPolarHBondContact O-CB 3.04Å; D159-K163 WeakPolarHBondContact O-CG 3.04Å; D159-K163 PolarHBondContact O-N 2.82Å; D159-K163 IonicContact OD1-NZ 2.86Å; D159-K163 WeakPolarHBondContact OD2-CE 3.03Å; D159-K163 IonicContact OD2-NZ 3.3Å; D159-K163 PolarHBondContact OD2-NZ 3.03Å; W161-K163 PolarHBondContact O-N 2.87Å; K163-K166 PolarHBondContact O-N 2.78Å; K163-N167 WeakPolarHBondContact O-CB 3.43Å; K163-N167 PolarHBondContact O-N 2.89Å
164W95.2Very high93.8Very high8 Ų863.6 Ų63.63%0.0331%0.313CS..Hα-helixtrans-61.7-45175.617780.1000112.8E87 L160 W161 L162 K166 N167 C169 Q170 P171 Y240E87-W164 HydrophobicContact CB-CH2 3.63Å; E87-W164 HydrophobicContact CB-CZ2 4.43Å; E87-W164 HydrophobicContact CB-CZ3 4.02Å; L160-W164 WeakPolarHBondContact O-CB 3.25Å; L160-W164 PolarHBondContact O-N 3.42Å; W161-W164 WeakPolarHBondContact O-CB 3.48Å; W161-W164 PolarHBondContact O-N 3.47Å; L162-W164 VanDerWaalsContact C-N 3.35Å; W164-K166 PolarHBondContact O-N 3.3Å; W164-N167 CarbonylContact O-C 3.45Å; W164-N167 WeakPolarHBondContact O-CA 3.2Å; W164-N167 PolarHBondContact O-N 2.91Å; W164-C169 HydrophobicContact CD2-CB 4.15Å; W164-C169 HydrophobicContact CE3-CB 4.21Å; W164-C169 HydrophobicContact CH2-CB 3.39Å; W164-C169 VanDerWaalsContact CH2-SG 3.51Å; W164-C169 HydrophobicContact CZ2-CB 3.36Å; W164-C169 VanDerWaalsContact CZ2-O 3.24Å; W164-C169 WeakPolarHBondContact CZ2-O 3.4Å; W164-C169 HydrophobicContact CZ3-CB 3.86Å; W164-C169 WeakPolarHBondContact CZ3-SG 3.47Å; W164-C169 PolarHBondContact NE1-O 3.03Å; W164-C169 WeakPolarHBondContact O-CA 3.48Å; W164-C169 PolarHBondContact O-N 3.34Å; W164-Q170 VanDerWaalsContact CD1-C 3.45Å; W164-Q170 VanDerWaalsContact CD1-O 3.24Å; W164-P171 PolarHBondContact NE1-O 3.25Å; W164-Y240 HydrophobicContact CB-CD1 3.81Å; W164-Y240 HydrophobicContact CB-CD2 4.43Å; W164-Y240 HydrophobicContact CB-CE1 3.36Å; W164-Y240 HydrophobicContact CB-CE2 4.04Å; W164-Y240 HydrophobicContact CB-CG 4.31Å; W164-Y240 VanDerWaalsContact CB-CZ 3.48Å; W164-Y240 AromaticContact CD1-CD1 3.79Å; W164-Y240 AromaticContact CD1-CD2 3.26Å; W164-Y240 AromaticContact CD1-CE2 3.51Å; W164-Y240 AromaticContact CD1-CG 3.4Å; W164-Y240 AromaticContact CD1-CZ 3.87Å; W164-Y240 AromaticContact CD2-CD1 3.73Å; W164-Y240 HydrophobicContact CD2-CD1 3.73Å; W164-Y240 HydrophobicContact CD2-CD2 4.49Å; W164-Y240 HydrophobicContact CD2-CE1 4.25Å; W164-Y240 AromaticContact CD2-CG 3.85Å; W164-Y240 HydrophobicContact CD2-CG 3.85Å; W164-Y240 AromaticContact CE2-CG 3.78Å; W164-Y240 HydrophobicContact CE3-CD1 4.28Å; W164-Y240 AromaticContact CG-CD1 3.51Å; W164-Y240 HydrophobicContact CG-CD1 3.51Å; W164-Y240 AromaticContact CG-CD2 3.86Å; W164-Y240 HydrophobicContact CG-CD2 3.86Å; W164-Y240 AromaticContact CG-CE1 3.61Å; W164-Y240 HydrophobicContact CG-CE1 3.61Å; W164-Y240 AromaticContact CG-CE2 3.94Å; W164-Y240 HydrophobicContact CG-CE2 3.94Å; W164-Y240 AromaticContact CG-CG 3.63Å; W164-Y240 HydrophobicContact CG-CG 3.63Å; W164-Y240 AromaticContact CG-CZ 3.81Å; W164-Y240 AromaticContact NE1-CD2 3.58Å; W164-Y240 AromaticContact NE1-CG 3.46Å
165K95.8Very high93.6Very high93 Ų9367.5 Ų67.540%0.40433%0.328SS..Hα-helixtrans-60.2-43.3173.8-78.9-170.7163.3-176.10112.7W161 L162 N167 N168W161-K165 HydrophobicContact CD2-CD 4.18Å; W161-K165 HydrophobicContact CE3-CD 4.46Å; W161-K165 HydrophobicContact CH2-CD 4.23Å; W161-K165 HydrophobicContact CZ2-CD 3.92Å; W161-K165 HydrophobicContact CZ3-CD 4.45Å; W161-K165 PolarHBondContact O-N 3.11Å; L162-K165 PolarHBondContact O-N 3.44Å; K165-N167 PolarHBondContact O-N 2.96Å; K165-N168 PolarHBondContact O-N 3.4Å
166K95.9Very high93.3Very high187 Ų18763 Ų6381%0.81330%0.3SS*.Hα-helixtrans-62.9-26.6175.3-171.5178178.5-178.40112.1L162 K163 W164 N168L162-K166 WeakPolarHBondContact O-CB 3.31Å; L162-K166 PolarHBondContact O-N 2.85Å; K163-K166 PolarHBondContact O-N 2.78Å; W164-K166 PolarHBondContact O-N 3.3Å; K166-N168 VanDerWaalsContact C-N 3.3Å; K166-N168 PolarHBondContact O-N 3.12Å
167N95Very high93.1Very high97 Ų9760.2 Ų60.252%0.51929%0.291SS..THydrogen-bonded Turntrans-91.534.3175.4-166.743.3000113.2K163 W164 K165 C169 Q170K163-N167 WeakPolarHBondContact O-CB 3.43Å; K163-N167 PolarHBondContact O-N 2.89Å; W164-N167 CarbonylContact O-C 3.45Å; W164-N167 WeakPolarHBondContact O-CA 3.2Å; W164-N167 PolarHBondContact O-N 2.91Å; K165-N167 PolarHBondContact O-N 2.96Å; N167-C169 PolarHBondContact O-N 2.88Å; N167-C169 VanDerWaalsContact O-N 3.08Å; N167-Q170 PolarHBondContact ND2-O 3.11Å; N167-Q170 VanDerWaalsContact ND2-O 3.17Å; N167-Q170 PolarHBondContact O-N 3.4Å; N167-Q170 VanDerWaalsContact O-N 3.14Å
168N94.6Very high92.9Very high97 Ų9762.9 Ų62.952%0.51931%0.305SS..THydrogen-bonded Turntrans51.136.1-179.5-58.5-48.8000113.5K165 K166 Q170 C187K165-N168 PolarHBondContact O-N 3.4Å; K166-N168 VanDerWaalsContact C-N 3.3Å; K166-N168 PolarHBondContact O-N 3.12Å; N168-Q170 VanDerWaalsContact C-N 3.3Å; N168-Q170 PolarHBondContact O-N 3.04Å; N168-Q170 PolarHBondContact O-NE2 2.91Å; N168-C187 VanDerWaalsContact C-SG 3.53Å
169C94.5Very high92.7Very high3 Ų362.5 Ų62.52%0.0230%0.3CS..THydrogen-bonded Turntrans59.436.6177.6-64.80000113.8W164 N167 P171 N172 C187W164-C169 HydrophobicContact CD2-CB 4.15Å; W164-C169 HydrophobicContact CE3-CB 4.21Å; W164-C169 HydrophobicContact CH2-CB 3.39Å; W164-C169 VanDerWaalsContact CH2-SG 3.51Å; W164-C169 HydrophobicContact CZ2-CB 3.36Å; W164-C169 VanDerWaalsContact CZ2-O 3.24Å; W164-C169 WeakPolarHBondContact CZ2-O 3.4Å; W164-C169 HydrophobicContact CZ3-CB 3.86Å; W164-C169 WeakPolarHBondContact CZ3-SG 3.47Å; W164-C169 PolarHBondContact NE1-O 3.03Å; W164-C169 WeakPolarHBondContact O-CA 3.48Å; W164-C169 PolarHBondContact O-N 3.34Å; N167-C169 PolarHBondContact O-N 2.88Å; N167-C169 VanDerWaalsContact O-N 3.08Å; C169-P171 CarbonylContact O-C 3.55Å; C169-N172 WeakPolarHBondContact O-CB 3.44Å; C169-C187 HydrophobicContact CB-CB 3.9Å; C169-C187 WeakPolarHBondContact CB-SG 3.44Å; C169-C187 PolarHBondContact N-SG 3.36Å; C169-C187 WeakPolarHBondContact SG-CA 3.47Å; C169-C187 WeakPolarHBondContact SG-CB 3.29Å; C169-C187 CovalentContact SG-SG 2.02Å; C169-C187 PolarHBondContact SG-SG 3.47Å
170Q93.3Very high92.5Very high40 Ų4061.9 Ų61.919%0.18730%0.296CS..  trans-104.8134174.2-60.3-46.1-57.500112.6W164 N167 N168 P183 T184W164-Q170 VanDerWaalsContact CD1-C 3.45Å; W164-Q170 VanDerWaalsContact CD1-O 3.24Å; N167-Q170 PolarHBondContact ND2-O 3.11Å; N167-Q170 VanDerWaalsContact ND2-O 3.17Å; N167-Q170 PolarHBondContact O-N 3.4Å; N167-Q170 VanDerWaalsContact O-N 3.14Å; N168-Q170 VanDerWaalsContact C-N 3.3Å; N168-Q170 PolarHBondContact O-N 3.04Å; N168-Q170 PolarHBondContact O-NE2 2.91Å; Q170-P183 PolarHBondContact NE2-O 3.07Å; Q170-T184 VanDerWaalsContact CD-O 3.32Å; Q170-T184 PolarHBondContact NE2-O 2.77Å
171P91.3Very high92.6Very high40 Ų4061.2 Ų61.226%0.2630%0.295SS..SBendcis-73.2149.6328.6-34.1000114W164 C169 K209 Y240W164-P171 PolarHBondContact NE1-O 3.25Å; C169-P171 CarbonylContact O-C 3.55Å; P171-K209 HydrophobicContact CB-CB 3.75Å; P171-K209 HydrophobicContact CB-CD 3.79Å; P171-K209 HydrophobicContact CB-CG 4.11Å; P171-Y240 HydrophobicContact CG-CD2 4.23Å
172N90.8Very high92.5Very high3 Ų362.5 Ų62.52%0.01631%0.305CS..  trans-123.1133.8177.6-162.7-65.4000112.7C169 R174 P183 Y190 K209C169-N172 WeakPolarHBondContact O-CB 3.44Å; N172-R174 WeakPolarHBondContact OD1-CB 3.37Å; N172-R174 PolarHBondContact OD1-N 3.4Å; N172-P183 HydrophobicContact CB-CB 4.34Å; N172-P183 WeakPolarHBondContact CB-O 3.37Å; N172-P183 WeakPolarHBondContact OD1-CB 3.26Å; N172-Y190 PolarHBondContact ND2-OH 2.93Å; N172-K209 WeakPolarHBondContact O-CD 3.41Å; N172-K209 VanDerWaalsContact O-CE 3.25Å; N172-K209 WeakPolarHBondContact O-CE 3.38Å; N172-K209 PolarHBondContact O-NZ 2.83Å
173F91Very high92.3Very high68 Ų6858.8 Ų58.830%0.29829%0.285SS..  trans-92-1.7-175-60.5-82.6000115.4K209 L210 T239 Y240 I242F173-K209 HydrophobicContact CE1-CB 4.31Å; F173-L210 HydrophobicContact CE1-CD2 4.22Å; F173-L210 HydrophobicContact CE1-CG 4.46Å; F173-L210 HydrophobicContact CZ-CD2 4.37Å; F173-T239 WeakPolarHBondContact CE2-O 3.34Å; F173-Y240 VanDerWaalsContact CD2-O 3.31Å; F173-Y240 WeakPolarHBondContact CD2-O 3.09Å; F173-Y240 WeakPolarHBondContact CE2-O 3.31Å; F173-I242 HydrophobicContact CB-CD1 4.34Å; F173-I242 HydrophobicContact CB-CG1 4.26Å
174R91.2Very high92.1Very high29 Ų2955.7 Ų55.711%0.10928%0.276CS..SBendtrans-75145.3172.9-75.2174.6-17469.8-1.2111.6E87 N172 W179 P183 I242E87-R174 VanDerWaalsContact CD-NH2 3.34Å; E87-R174 IonicContact OE1-CZ 3.76Å; E87-R174 IonicContact OE1-NH1 3.03Å; E87-R174 IonicContact OE1-NH2 3.28Å; E87-R174 PolarHBondContact OE1-NH2 2.84Å; E87-R174 IonicContact OE2-CZ 2.89Å; E87-R174 IonicContact OE2-NH1 2.77Å; E87-R174 PolarHBondContact OE2-NH1 2.71Å; E87-R174 IonicContact OE2-NH2 2.7Å; E87-R174 PolarHBondContact OE2-NH2 3.08Å; N172-R174 WeakPolarHBondContact OD1-CB 3.37Å; N172-R174 PolarHBondContact OD1-N 3.4Å; R174-W179 HydrophobicContact CB-CG 4.07Å; R174-W179 HydrophobicContact CG-CD2 4.24Å; R174-W179 HydrophobicContact CG-CG 4.25Å; R174-W179 HydrophobicContact CG-CZ2 4.34Å; R174-P183 HydrophobicContact CB-CB 3.79Å; R174-P183 HydrophobicContact CB-CG 3.58Å; R174-I242 HydrophobicContact CG-CD1 3.92Å
175K89.3Confident92Very high101 Ų10161.2 Ų61.244%0.43931%0.305SS..  trans-78.6121.4175.9-63.5175.7-173.6165.80110S177 D178 W179K175-S177 PolarHBondContact O-N 2.99Å; K175-D178 WeakPolarHBondContact CD-OD2 3.38Å; K175-D178 PolarHBondContact O-N 3.44Å; K175-W179 VanDerWaalsContact O-CD1 3.28Å
176S88.8Confident91.9Very high23 Ų2358.1 Ų58.116%0.16130%0.295CS..THydrogen-bonded Turntrans-52-32.1179.7440000114.5D178 D182 Q205S176-D178 VanDerWaalsContact C-N 3.28Å; S176-D178 PolarHBondContact O-N 3.27Å; S176-D182 VanDerWaalsContact CB-OD1 3.3Å; S176-D182 WeakPolarHBondContact CB-OD1 3.48Å; S176-Q205 PolarHBondContact OG-OE1 3.01Å
177S87.1Confident91.7Very high27 Ų2751.8 Ų51.819%0.18927%0.274CS..THydrogen-bonded Turntrans-64.4-28.9178.558.50000114.5K175 N193 L202K175-S177 PolarHBondContact O-N 2.99Å; S177-N193 PolarHBondContact O-ND2 3.02Å; S177-L202 WeakPolarHBondContact OG-CD2 3.29Å
178D88.1Confident91.5Very high55 Ų5548.2 Ų48.229%0.29426%0.26SS..THydrogen-bonded Turntrans-106.9-5.2-164.5-55.7-19.1000112.7K175 S176 N193K175-D178 WeakPolarHBondContact CD-OD2 3.38Å; K175-D178 PolarHBondContact O-N 3.44Å; S176-D178 VanDerWaalsContact C-N 3.28Å; S176-D178 PolarHBondContact O-N 3.27Å; D178-N193 PolarHBondContact O-N 3.18Å
179W90.3Very high91.4Very high85 Ų8549.5 Ų49.532%0.32227%0.274SS..EExtended strand (participates in β ladder)trans-133.3138-170-64.693.1000112.4R174 K175 P183 Y190 R191R174-W179 HydrophobicContact CB-CG 4.07Å; R174-W179 HydrophobicContact CG-CD2 4.24Å; R174-W179 HydrophobicContact CG-CG 4.25Å; R174-W179 HydrophobicContact CG-CZ2 4.34Å; K175-W179 VanDerWaalsContact O-CD1 3.28Å; W179-P183 HydrophobicContact CB-CG 3.58Å; W179-P183 HydrophobicContact CG-CG 4.22Å; W179-Y190 HydrophobicContact CB-CD1 4.48Å; W179-Y190 HydrophobicContact CE3-CG 4.37Å; W179-R191 WeakPolarHBondContact CA-O 3.49Å
180I90.8Very high91.4Very high55 Ų5551.3 Ų51.328%0.28228%0.28SS..EExtended strand (participates in β ladder)trans-121.3132.5173.5-57.2174.8000108.4Y190 R191 N193I180-Y190 CarbonylContact O-C 3.55Å; I180-Y190 WeakPolarHBondContact O-CA 3.26Å; I180-R191 HydrophobicContact CB-CG 4.07Å; I180-R191 PolarHBondContact N-O 3.42Å; I180-R191 VanDerWaalsContact O-CG 3.32Å; I180-R191 WeakPolarHBondContact O-CG 3.3Å; I180-R191 PolarHBondContact O-N 2.99Å; I180-N193 HydrophobicContact CD1-CB 4.04Å; I180-N193 HydrophobicContact CG1-CB 3.86Å
181P93.4Very high91.3Very high42 Ų4256.8 Ų56.827%0.27330%0.299SS..SBendcis-65.6166.7-831.8-36.4000111.8P183 S186 P189 Y190P181-P183 VanDerWaalsContact O-CD 3.24Å; P181-P183 WeakPolarHBondContact O-CD 3.37Å; P181-P183 VanDerWaalsContact O-N 3.15Å; P181-S186 WeakPolarHBondContact CG-OG 3.4Å; P181-P189 VanDerWaalsContact CD-O 3.26Å; P181-P189 WeakPolarHBondContact CD-O 3.43Å; P181-Y190 WeakPolarHBondContact O-CD1 3.07Å
182D93Very high91.3Very high61 Ų6159.2 Ų59.233%0.32632%0.315SS..  trans-57.4115.4179.1-175.9-16.7000110.7S176 T184 I185 S186S176-D182 VanDerWaalsContact CB-OD1 3.3Å; S176-D182 WeakPolarHBondContact CB-OD1 3.48Å; D182-T184 PolarHBondContact O-N 2.93Å; D182-T184 VanDerWaalsContact O-N 3.08Å; D182-T184 WeakPolarHBondContact OD1-CB 3.26Å; D182-T184 WeakPolarHBondContact OD1-CG2 3.41Å; D182-T184 PolarHBondContact OD1-N 2.92Å; D182-T184 PolarHBondContact OD1-OG1 3.03Å; D182-T184 PolarHBondContact OD2-OG1 3.39Å; D182-T184 VanDerWaalsContact OD2-OG1 3.08Å; D182-I185 HydrophobicContact CB-CD1 4.47Å; D182-I185 HydrophobicContact CB-CG1 4.08Å; D182-I185 WeakPolarHBondContact O-CG1 3.37Å; D182-I185 PolarHBondContact O-N 2.94Å; D182-I185 VanDerWaalsContact O-N 3.16Å; D182-S186 PolarHBondContact O-N 3.31Å
183P93.3Very high91Very high0 Ų061.3 Ų61.30%033%0.326CS..THydrogen-bonded Turntrans-65.6-4.3179.4-16.630.1000115Q170 N172 R174 W179 P181 I185 Y190Q170-P183 PolarHBondContact NE2-O 3.07Å; N172-P183 HydrophobicContact CB-CB 4.34Å; N172-P183 WeakPolarHBondContact CB-O 3.37Å; N172-P183 WeakPolarHBondContact OD1-CB 3.26Å; R174-P183 HydrophobicContact CB-CB 3.79Å; R174-P183 HydrophobicContact CB-CG 3.58Å; W179-P183 HydrophobicContact CB-CG 3.58Å; W179-P183 HydrophobicContact CG-CG 4.22Å; P181-P183 VanDerWaalsContact O-CD 3.24Å; P181-P183 WeakPolarHBondContact O-CD 3.37Å; P181-P183 VanDerWaalsContact O-N 3.15Å; P183-I185 VanDerWaalsContact C-N 3.33Å; P183-Y190 HydrophobicContact CB-CD1 4.35Å; P183-Y190 HydrophobicContact CB-CE1 3.67Å; P183-Y190 HydrophobicContact CG-CD1 3.91Å; P183-Y190 HydrophobicContact CG-CE1 3.74Å
184T91.3Very high90.3Very high56 Ų5664.2 Ų64.234%0.34435%0.349SS..THydrogen-bonded Turntrans-80.1-16.5173.164.60000113Q170 D182Q170-T184 VanDerWaalsContact CD-O 3.32Å; Q170-T184 PolarHBondContact NE2-O 2.77Å; D182-T184 PolarHBondContact O-N 2.93Å; D182-T184 VanDerWaalsContact O-N 3.08Å; D182-T184 WeakPolarHBondContact OD1-CB 3.26Å; D182-T184 WeakPolarHBondContact OD1-CG2 3.41Å; D182-T184 PolarHBondContact OD1-N 2.92Å; D182-T184 PolarHBondContact OD1-OG1 3.03Å; D182-T184 PolarHBondContact OD2-OG1 3.39Å; D182-T184 VanDerWaalsContact OD2-OG1 3.08Å
185I93Very high89.2Confident123 Ų12365.9 Ų65.963%0.63137%0.366SS*.THydrogen-bonded Turntrans-134.1-0.8-17661168.9000114.1D182 P183D182-I185 HydrophobicContact CB-CD1 4.47Å; D182-I185 HydrophobicContact CB-CG1 4.08Å; D182-I185 WeakPolarHBondContact O-CG1 3.37Å; D182-I185 PolarHBondContact O-N 2.94Å; D182-I185 VanDerWaalsContact O-N 3.16Å; P183-I185 VanDerWaalsContact C-N 3.33Å
186S93.2Very high87.7Confident28 Ų2869.4 Ų69.420%0.19639%0.389CS..  trans-139.3152.1-174.7-175.80000111.8P181 D182 G188 Y190P181-S186 WeakPolarHBondContact CG-OG 3.4Å; D182-S186 PolarHBondContact O-N 3.31Å; S186-G188 VanDerWaalsContact C-N 3.31Å; S186-G188 PolarHBondContact OG-N 3Å; S186-G188 VanDerWaalsContact OG-N 3.15Å; S186-Y190 PolarHBondContact O-OH 3.01Å
187C93Very high86.2Confident55 Ų5570.9 Ų70.937%0.37240%0.397SS..  trans-84.30.8170-72.30000113.9N168 C169 Y190N168-C187 VanDerWaalsContact C-SG 3.53Å; C169-C187 HydrophobicContact CB-CB 3.9Å; C169-C187 WeakPolarHBondContact CB-SG 3.44Å; C169-C187 PolarHBondContact N-SG 3.36Å; C169-C187 WeakPolarHBondContact SG-CA 3.47Å; C169-C187 WeakPolarHBondContact SG-CB 3.29Å; C169-C187 CovalentContact SG-SG 2.02Å; C169-C187 PolarHBondContact SG-SG 3.47Å; C187-Y190 VanDerWaalsContact C-CZ 3.41Å; C187-Y190 WeakPolarHBondContact CA-OH 3.23Å; C187-Y190 PolarHBondContact O-OH 3.29Å
188G91.2Very high84.7Confident22 Ų2273.4 Ų73.423%0.22741%0.409CS..  trans85.8-155.6-171.500000112.7S186S186-G188 VanDerWaalsContact C-N 3.31Å; S186-G188 PolarHBondContact OG-N 3Å; S186-G188 VanDerWaalsContact OG-N 3.15Å
189P92.5Very high83.2Confident123 Ų12377.9 Ų77.980%0.79943%0.432SS*.  cis-62.8137.15.727.1-35.6000111.9P181P181-P189 VanDerWaalsContact CD-O 3.26Å; P181-P189 WeakPolarHBondContact CD-O 3.43Å
190Y92.8Very high81.6Confident42 Ų4281 Ų8117%0.16545%0.453CS..  trans-87.7142.3-177.6-48-74000111.8N172 W179 I180 P181 P183 S186 C187N172-Y190 PolarHBondContact ND2-OH 2.93Å; W179-Y190 HydrophobicContact CB-CD1 4.48Å; W179-Y190 HydrophobicContact CE3-CG 4.37Å; I180-Y190 CarbonylContact O-C 3.55Å; I180-Y190 WeakPolarHBondContact O-CA 3.26Å; P181-Y190 WeakPolarHBondContact O-CD1 3.07Å; P183-Y190 HydrophobicContact CB-CD1 4.35Å; P183-Y190 HydrophobicContact CB-CE1 3.67Å; P183-Y190 HydrophobicContact CG-CD1 3.91Å; P183-Y190 HydrophobicContact CG-CE1 3.74Å; S186-Y190 PolarHBondContact O-OH 3.01Å; C187-Y190 VanDerWaalsContact C-CZ 3.41Å; C187-Y190 WeakPolarHBondContact CA-OH 3.23Å; C187-Y190 PolarHBondContact O-OH 3.29Å
191R92.3Very high79.8Confident154 Ų15486.3 Ų86.358%0.58148%0.475SS*.EExtended strand (participates in β ladder)trans-126.8155.4169.158.5178.8179.8-983.8109.8W179 I180 N193W179-R191 WeakPolarHBondContact CA-O 3.49Å; I180-R191 HydrophobicContact CB-CG 4.07Å; I180-R191 PolarHBondContact N-O 3.42Å; I180-R191 VanDerWaalsContact O-CG 3.32Å; I180-R191 WeakPolarHBondContact O-CG 3.3Å; I180-R191 PolarHBondContact O-N 2.99Å; R191-N193 PolarHBondContact O-N 3.08Å
192P90.6Very high77.8Confident91 Ų9187 Ų8759%0.59148%0.476SS*.EExtended strand (participates in β ladder)trans-55.5137.5174.7-24.834.5000111.6V194P192-V194 HydrophobicContact CB-CG2 4.26Å; P192-V194 PolarHBondContact O-N 3.3Å
193N85.3Confident75.8Confident47 Ų4794.4 Ų94.425%0.25150%0.499SS..  trans-80102.1166.6-1741.8000109S177 D178 I180 R191 S195S177-N193 PolarHBondContact O-ND2 3.02Å; D178-N193 PolarHBondContact O-N 3.18Å; I180-N193 HydrophobicContact CD1-CB 4.04Å; I180-N193 HydrophobicContact CG1-CB 3.86Å; R191-N193 PolarHBondContact O-N 3.08Å; N193-S195 VanDerWaalsContact C-N 3.27Å; N193-S195 VanDerWaalsContact CG-OG 3.3Å; N193-S195 PolarHBondContact ND2-OG 2.81Å; N193-S195 PolarHBondContact O-N 3.32Å; N193-S195 PolarHBondContact OD1-N 3.13Å; N193-S195 PolarHBondContact OD1-OG 2.83Å
194V76.6Confident73.7Confident130 Ų130101.8 Ų101.879%0.78854%0.539SS*.  trans-91.822.7-177.2-160.60000111.9P192P192-V194 HydrophobicContact CB-CG2 4.26Å; P192-V194 PolarHBondContact O-N 3.3Å
195S68Low71.7Confident64 Ų64105.2 Ų105.245%0.44855%0.551SS.*SBendtrans-65.2145.7168.545.70000109.5N193 V197N193-S195 VanDerWaalsContact C-N 3.27Å; N193-S195 VanDerWaalsContact CG-OG 3.3Å; N193-S195 PolarHBondContact ND2-OG 2.81Å; N193-S195 PolarHBondContact O-N 3.32Å; N193-S195 PolarHBondContact OD1-N 3.13Å; N193-S195 PolarHBondContact OD1-OG 2.83Å; S195-V197 WeakPolarHBondContact O-CG2 3.48Å; S195-V197 PolarHBondContact O-N 3.38Å
196D57.3Low69.7Low174 Ų174105.7 Ų105.793%0.9355%0.545SS*.  trans-62.784.2174.2-74.6-41.1000109D198D196-D198 PolarHBondContact O-N 3.11Å; D196-D198 VanDerWaalsContact O-N 3.15Å
197V56.7Low67.5Low54 Ų54109.3 Ų109.333%0.32757%0.565SS.*  trans-76.8111.3-173.1-165.20000108.5S195 L199 L202S195-V197 WeakPolarHBondContact O-CG2 3.48Å; S195-V197 PolarHBondContact O-N 3.38Å; V197-L199 PolarHBondContact O-N 3.39Å; V197-L202 HydrophobicContact CB-CD1 4.22Å; V197-L202 HydrophobicContact CG1-CD1 3.57Å; V197-L202 HydrophobicContact CG1-CD2 3.86Å; V197-L202 HydrophobicContact CG1-CG 3.58Å
198D56.7Low65.6Low81 Ų81109.4 Ų109.443%0.43356%0.562SS.*  trans-49.5102.1162.4-175.21.9000109.1D196 L200 K201D196-D198 PolarHBondContact O-N 3.11Å; D196-D198 VanDerWaalsContact O-N 3.15Å; D198-L200 PolarHBondContact O-N 3.17Å; D198-L200 PolarHBondContact OD1-N 2.94Å; D198-K201 PolarHBondContact O-N 3.34Å
199L56.4Low63.9Low149 Ų149110.3 Ų110.378%0.7856%0.56SS**THydrogen-bonded Turntrans-52.7-20.9-175-75.3164.3000112.8V197V197-L199 PolarHBondContact O-N 3.39Å
200L56.4Low62.2Low149 Ų149105.2 Ų105.278%0.7853%0.526SS*.THydrogen-bonded Turntrans-78.3-22.9-179.3-67.1166.4000113.7D198D198-L200 PolarHBondContact O-N 3.17Å; D198-L200 PolarHBondContact OD1-N 2.94Å
201K53.1Low60.5Low167 Ų167107.2 Ų107.273%0.72654%0.539SS*.THydrogen-bonded Turntrans-87.8-11.1-178.3-68.5-174.6-176.9176.90114.7D198 R203D198-K201 PolarHBondContact O-N 3.34Å; K201-R203 VanDerWaalsContact C-N 3.29Å; K201-R203 PolarHBondContact O-N 3.43Å
202L51.4Low58.5Low57 Ų57103 Ų10330%0.29853%0.53SS..THydrogen-bonded Turntrans-78.5-1.8-172.8-78167.1000115.5S177 V197 D204S177-L202 WeakPolarHBondContact OG-CD2 3.29Å; V197-L202 HydrophobicContact CB-CD1 4.22Å; V197-L202 HydrophobicContact CG1-CD1 3.57Å; V197-L202 HydrophobicContact CG1-CD2 3.86Å; V197-L202 HydrophobicContact CG1-CG 3.58Å; L202-D204 PolarHBondContact O-N 3.43Å
203R51.6Low56.8Low217 Ų217105.1 Ų105.182%0.81954%0.537SS*.THydrogen-bonded Turntrans-78.6-17.5-171.2-98.3179.2163.5160.2-3.5115K201K201-R203 VanDerWaalsContact C-N 3.29Å; K201-R203 PolarHBondContact O-N 3.43Å
204D49.3Very low55.6Low155 Ų155103.5 Ų103.583%0.82953%0.528SS*.SBendtrans-116.810.6-156.7-138.18.3000117.4L202L202-D204 PolarHBondContact O-N 3.43Å
205Q48.1Very low54.8Low127 Ų12797.5 Ų97.559%0.59349%0.491SS*.  trans-11733-178.6-68.7-168.4-8.900114.9S176 V207S176-Q205 PolarHBondContact OG-OE1 3.01Å; Q205-V207 PolarHBondContact O-N 3.04Å
206R50.6Low54.9Low134 Ų13496.1 Ų96.151%0.50648%0.479SS..  trans-81.7119.3169.2-56.6-175.2-161.5-168.84.1106.3K308R206-K308 WeakPolarHBondContact O-CD 3.21Å; R206-K308 WeakPolarHBondContact O-CE 3.29Å; R206-K308 PolarHBondContact O-NZ 2.75Å
207V48Very low56.4Low104 Ų10488 Ų8863%0.6344%0.436SS*.  trans-97.5130164.8178.80000107.8Q205 K209Q205-V207 PolarHBondContact O-N 3.04Å; V207-K209 HydrophobicContact CB-CG 4.36Å; V207-K209 HydrophobicContact CG1-CG 4.01Å; V207-K209 PolarHBondContact O-N 3.46Å
208N52.1Low58.3Low56 Ų5685.4 Ų85.430%0.29942%0.42SS..  trans-79.8111.5173.6-105.821.9000107.3K308 K309N208-K308 HydrophobicContact CB-CB 4.37Å; N208-K308 HydrophobicContact CB-CD 4.35Å; N208-K308 PolarHBondContact OD1-NZ 3.43Å; N208-K309 PolarHBondContact ND2-O 3.37Å
209K56.3Low60.3Low42 Ų4281.6 Ų81.618%0.18340%0.4CS..  trans-103.35.4-174.4-70.3-178.7179.2-172.30113.1P171 N172 F173 V207P171-K209 HydrophobicContact CB-CB 3.75Å; P171-K209 HydrophobicContact CB-CD 3.79Å; P171-K209 HydrophobicContact CB-CG 4.11Å; N172-K209 WeakPolarHBondContact O-CD 3.41Å; N172-K209 VanDerWaalsContact O-CE 3.25Å; N172-K209 WeakPolarHBondContact O-CE 3.38Å; N172-K209 PolarHBondContact O-NZ 2.83Å; F173-K209 HydrophobicContact CE1-CB 4.31Å; V207-K209 HydrophobicContact CB-CG 4.36Å; V207-K209 HydrophobicContact CG1-CG 4.01Å; V207-K209 PolarHBondContact O-N 3.46Å
210L57.3Low62.3Low16 Ų1674.5 Ų74.58%0.08436%0.363CS..  trans-84.7119.8172.2-65.9168.3000108.2F173 D270 Y311F173-L210 HydrophobicContact CE1-CD2 4.22Å; F173-L210 HydrophobicContact CE1-CG 4.46Å; F173-L210 HydrophobicContact CZ-CD2 4.37Å; L210-D270 HydrophobicContact CD1-CB 3.65Å; L210-Y311 VanDerWaalsContact O-CE2 3.32Å; L210-Y311 WeakPolarHBondContact O-CE2 3.39Å
211D55.7Low64.4Low83 Ų8367.4 Ų67.444%0.44433%0.325SS..  trans-104.1173.917173.418.6000110.4N213 N214 H215D211-N213 PolarHBondContact O-N 2.81Å; D211-N213 WeakPolarHBondContact OD1-CA 3.37Å; D211-N213 WeakPolarHBondContact OD1-CB 3.4Å; D211-N213 PolarHBondContact OD1-N 3.06Å; D211-N214 PolarHBondContact O-N 3.1Å; D211-N214 WeakPolarHBondContact OD1-CB 3.46Å; D211-N214 PolarHBondContact OD1-N 3.16Å; D211-H215 PolarHBondContact O-CD2 3.11Å; D211-H215 PolarHBondContact O-NE2 3.22Å
212V50.8Low66.5Low66 Ų6659.4 Ų59.440%0.429%0.291SS..THydrogen-bonded Turntrans-55.5-21.4-176.9176.70000113H215 Y311 F330V212-H215 PolarHBondContact O-CE1 3.49Å; V212-Y311 HydrophobicContact CG2-CD1 4.11Å; V212-Y311 HydrophobicContact CG2-CE1 3.59Å; V212-F330 HydrophobicContact CG1-CD1 4.05Å; V212-F330 HydrophobicContact CG1-CE1 4.32Å; V212-F330 HydrophobicContact CG2-CD1 4.24Å
213N55.8Low68.7Low135 Ų13556.8 Ų56.872%0.72228%0.277SS*.THydrogen-bonded Turntrans-97.9-0.1-176.4-58.5-29.6000112.7D211D211-N213 PolarHBondContact O-N 2.81Å; D211-N213 WeakPolarHBondContact OD1-CA 3.37Å; D211-N213 WeakPolarHBondContact OD1-CB 3.4Å; D211-N213 PolarHBondContact OD1-N 3.06Å
214N58.4Low70.9Confident13 Ų1346.6 Ų46.67%0.0724%0.239CC..SBendtrans-117.829-163.2-154.612000116.1D211 T239D211-N214 PolarHBondContact O-N 3.1Å; D211-N214 WeakPolarHBondContact OD1-CB 3.46Å; D211-N214 PolarHBondContact OD1-N 3.16Å; N214-T239 WeakPolarHBondContact OD1-CA 3.34Å; N214-T239 WeakPolarHBondContact OD1-CB 3.15Å; N214-T239 PolarHBondContact OD1-N 2.95Å; N214-T239 PolarHBondContact OD1-OG1 3.13Å
215H61.7Low73Confident4 Ų440.1 Ų40.12%0.01921%0.207CC..  trans-162.424.8-17557.334.9000116.7D211 V212 T217 T268 G269 Y311 F330D211-H215 PolarHBondContact O-CD2 3.11Å; D211-H215 PolarHBondContact O-NE2 3.22Å; V212-H215 PolarHBondContact O-CE1 3.49Å; H215-T217 PolarHBondContact O-N 2.94Å; H215-T268 PolarHBondContact O-OG1 2.99Å; H215-G269 WeakPolarHBondContact CB-O 3.39Å; H215-G269 PolarHBondContact O-N 3.48Å; H215-Y311 WeakPolarHBondContact NE2-CB 3.38Å; H215-Y311 AromaticContact NE2-CG 3.91Å; H215-F330 AromaticContact CE1-CE1 3.19Å; H215-F330 WeakPolarHBondContact CE1-CE1 3.35Å; H215-F330 AromaticContact CE1-CZ 3.25Å; H215-F330 WeakPolarHBondContact CE1-CZ 3.23Å; H215-F330 AromaticContact NE2-CE1 3.36Å; H215-F330 WeakPolarHBondContact NE2-CE1 3.3Å; H215-F330 AromaticContact NE2-CZ 3.46Å; H215-F330 WeakPolarHBondContact NE2-CZ 3.24Å
216D69.4Low75.1Confident35 Ų3538.7 Ų38.719%0.18720%0.197CC..  trans-81.694.9-171.4-68.10.1000111.4W35 S78 V79W35-D216 HydrophobicContact CZ2-CB 4.31Å; W35-D216 WeakPolarHBondContact CZ2-OD1 3.48Å; S78-D216 WeakPolarHBondContact CB-O 3.37Å; S78-D216 WeakPolarHBondContact OG-CB 3.34Å; S78-D216 PolarHBondContact OG-O 3.33Å; V79-D216 WeakPolarHBondContact CG2-O 3.41Å
217T88.7Confident77.2Confident4 Ų433.3 Ų33.33%0.02518%0.183CC..  trans-86136.7169.8-69.40000110.3T34 W35 H215 T235 S249 T268T34-T217 PolarHBondContact OG1-O 3.08Å; W35-T217 VanDerWaalsContact CD1-O 3.3Å; W35-T217 PolarHBondContact NE1-O 3.35Å; H215-T217 PolarHBondContact O-N 2.94Å; T217-T235 VanDerWaalsContact OG1-CB 3.3Å; T217-T235 WeakPolarHBondContact OG1-CB 3.39Å; T217-T235 PolarHBondContact OG1-OG1 3.37Å; T217-S249 WeakPolarHBondContact CG2-OG 3.31Å; T217-S249 PolarHBondContact OG1-OG 3.36Å; T217-S249 VanDerWaalsContact OG1-OG 3.06Å; T217-T268 PolarHBondContact N-OG1 3.24Å; T217-T268 PolarHBondContact O-OG1 2.9Å
218I97Very high79.6Confident0 Ų029.3 Ų29.30%016%0.159CC..EExtended strand (participates in β ladder)trans-80.2124.9161.8-171.9170.8000109N33 T34 F37 A40 A70 V79 V220 T233 S234N33-I218 HydrophobicContact CB-CG1 4.48Å; T34-I218 WeakPolarHBondContact OG1-CA 3.33Å; F37-I218 HydrophobicContact CD2-CB 4.26Å; F37-I218 HydrophobicContact CD2-CD1 4.09Å; F37-I218 HydrophobicContact CD2-CG1 4.2Å; F37-I218 HydrophobicContact CE2-CB 4.26Å; A40-I218 HydrophobicContact CB-CD1 3.78Å; A70-I218 HydrophobicContact CB-CB 4.36Å; A70-I218 HydrophobicContact CB-CD1 3.46Å; A70-I218 VanDerWaalsContact CB-CD1 3.46Å; A70-I218 HydrophobicContact CB-CG1 4.49Å; A70-I218 HydrophobicContact CB-CG2 4.08Å; V79-I218 HydrophobicContact CB-CG2 4.45Å; V79-I218 HydrophobicContact CG1-CG2 3.65Å; V79-I218 HydrophobicContact CG2-CB 4.11Å; V79-I218 HydrophobicContact CG2-CG2 3.95Å; I218-V220 HydrophobicContact CD1-CG2 3.91Å; I218-V220 HydrophobicContact CG1-CG2 3.83Å; I218-T233 CarbonylContact O-C 3.53Å; I218-T233 VanDerWaalsContact O-CA 3.27Å; I218-T233 WeakPolarHBondContact O-CA 3.49Å; I218-S234 WeakPolarHBondContact CG2-O 3.03Å; I218-S234 PolarHBondContact N-O 3.38Å; I218-S234 VanDerWaalsContact N-O 3.13Å; I218-S234 PolarHBondContact O-N 3.09Å
219G98.4Very high81.8Confident0 Ų026.6 Ų26.60%015%0.145CC..EExtended strand (participates in β ladder)trans-124.1135.1166.900000108.6N33 T34 G232N33-G219 CarbonylContact C-O 3.59Å; N33-G219 WeakPolarHBondContact CA-O 3.41Å; N33-G219 VanDerWaalsContact CB-O 3.26Å; N33-G219 WeakPolarHBondContact CB-O 3.28Å; T34-G219 PolarHBondContact N-O 2.6Å; T34-G219 PolarHBondContact OG1-N 2.99Å; G219-G232 CarbonylContact C-O 3.39Å; G219-G232 WeakPolarHBondContact CA-O 3.48Å
220V98.9Very high83.8Confident0 Ų024.6 Ų24.60%014%0.136CC..EExtended strand (participates in β ladder)trans-127.7138.5-174.5-168.20000109.2I31 V32 N33 V63 A66 I218 V231 G232I31-V220 HydrophobicContact CD1-CG1 3.79Å; I31-V220 HydrophobicContact CG1-CG1 3.73Å; V32-V220 CarbonylContact O-C 3.4Å; V32-V220 WeakPolarHBondContact O-CA 3.02Å; N33-V220 HydrophobicContact CB-CB 4.29Å; N33-V220 HydrophobicContact CB-CG1 4.27Å; N33-V220 HydrophobicContact CB-CG2 3.88Å; V63-V220 HydrophobicContact CB-CB 4.22Å; V63-V220 HydrophobicContact CB-CG1 4.26Å; V63-V220 HydrophobicContact CG1-CB 4.18Å; V63-V220 HydrophobicContact CG1-CG1 3.94Å; A66-V220 HydrophobicContact CB-CB 4.47Å; A66-V220 HydrophobicContact CB-CG1 3.9Å; A66-V220 HydrophobicContact CB-CG2 3.87Å; I218-V220 HydrophobicContact CD1-CG2 3.91Å; I218-V220 HydrophobicContact CG1-CG2 3.83Å; V220-V231 CarbonylContact O-C 3.58Å; V220-V231 WeakPolarHBondContact O-CA 3.23Å; V220-G232 PolarHBondContact N-O 3.32Å; V220-G232 PolarHBondContact O-N 2.88Å
221I98.9Very high85.8Confident0 Ų023.9 Ų23.90%013%0.132CC..EExtended strand (participates in β ladder)trans-123.9130.6169.6-37.6166.4000107.5I31 V32 M229 A230 V231 G264 V266 L317I31-I221 WeakPolarHBondContact CA-O 3.29Å; V32-I221 HydrophobicContact CG2-CB 3.66Å; V32-I221 HydrophobicContact CG2-CD1 3.78Å; V32-I221 HydrophobicContact CG2-CG1 3.89Å; V32-I221 PolarHBondContact N-O 3.45Å; V32-I221 PolarHBondContact O-N 3.03Å; I221-M229 HydrophobicContact CG2-CE 4.22Å; I221-A230 WeakPolarHBondContact CA-O 3.35Å; I221-V231 HydrophobicContact CB-CG1 4.15Å; I221-V231 HydrophobicContact CG1-CG1 3.92Å; I221-V231 HydrophobicContact CG2-CG1 3.8Å; I221-G264 WeakPolarHBondContact CD1-O 3.47Å; I221-V266 HydrophobicContact CD1-CG2 4.14Å; I221-V266 HydrophobicContact CG1-CB 4.45Å; I221-V266 HydrophobicContact CG1-CG1 3.86Å; I221-V266 HydrophobicContact CG1-CG2 3.91Å; I221-L317 HydrophobicContact CB-CB 4.23Å; I221-L317 HydrophobicContact CB-CD2 4.14Å; I221-L317 HydrophobicContact CD1-CB 3.9Å; I221-L317 HydrophobicContact CG2-CB 4.04Å; I221-L317 HydrophobicContact CG2-CD2 3.88Å; I221-L317 HydrophobicContact CG2-CG 4.45Å
222A98.7Very high87.8Confident0 Ų019.9 Ų19.90%011%0.111CC..EExtended strand (participates in β ladder)trans-123.3143.2175.700000110.7I30 I31 L48 A62 V63 M229 A230I30-A222 WeakPolarHBondContact O-CA 3.42Å; I31-A222 HydrophobicContact CG1-CB 4.36Å; L48-A222 HydrophobicContact CD1-CB 4.17Å; A62-A222 HydrophobicContact CB-CB 4.14Å; V63-A222 HydrophobicContact CG1-CB 3.65Å; A222-M229 WeakPolarHBondContact O-CA 2.77Å; A222-A230 PolarHBondContact N-O 3.49Å; A222-A230 PolarHBondContact O-N 3.21Å; A222-A230 VanDerWaalsContact O-N 3.08Å
223L98.1Very high90.1Very high2 Ų216.8 Ų16.81%0.019%0.092CC..EExtended strand (participates in β ladder)trans-121.9118.9165.3174.365.3000107.3H28 I29 I30 S228 M229 L317H28-L223 HydrophobicContact CB-CD2 3.89Å; H28-L223 WeakPolarHBondContact O-CD2 3.42Å; H28-L223 WeakPolarHBondContact O-CG 3.36Å; I29-L223 WeakPolarHBondContact CA-O 3.02Å; I30-L223 HydrophobicContact CG2-CB 3.81Å; I30-L223 HydrophobicContact CG2-CD2 4.09Å; I30-L223 HydrophobicContact CG2-CG 4.47Å; I30-L223 PolarHBondContact N-O 3.48Å; I30-L223 VanDerWaalsContact N-O 3.09Å; I30-L223 PolarHBondContact O-N 3.44Å; L223-S228 WeakPolarHBondContact CA-O 3.23Å; L223-M229 HydrophobicContact CB-CE 4.42Å; L223-M229 HydrophobicContact CB-CG 4.2Å; L223-M229 HydrophobicContact CD1-CG 3.43Å; L223-M229 VanDerWaalsContact CD1-CG 3.43Å; L223-M229 HydrophobicContact CD1-SD 4.25Å; L223-M229 HydrophobicContact CG-CG 4.36Å; L223-L317 HydrophobicContact CB-CD2 4.3Å
224D96.7Very high92.1Very high3 Ų310.3 Ų10.32%0.0166%0.058CC..  trans-91.5173.8-176.565.836.5000113.6L48 S59 Y226 G227 S228L48-D224 HydrophobicContact CD2-CB 3.68Å; S59-D224 WeakPolarHBondContact CB-OD2 3.39Å; S59-D224 PolarHBondContact N-OD2 3.29Å; S59-D224 PolarHBondContact OG-OD2 2.96Å; D224-Y226 HydrophobicContact CB-CD2 4.49Å; D224-Y226 PolarHBondContact O-N 2.78Å; D224-Y226 VanDerWaalsContact O-N 3.09Å; D224-Y226 WeakPolarHBondContact OD1-CA 3.19Å; D224-Y226 WeakPolarHBondContact OD1-CB 3.43Å; D224-Y226 PolarHBondContact OD1-N 3.3Å; D224-G227 PolarHBondContact O-N 3.47Å; D224-G227 VanDerWaalsContact O-N 3.09Å; D224-G227 PolarHBondContact OD1-N 2.92Å; D224-S228 PolarHBondContact N-O 3.32Å; D224-S228 PolarHBondContact OD1-N 2.84Å; D224-S228 WeakPolarHBondContact OD2-CB 3.12Å
225A93.7Very high94Very high19 Ų199.9 Ų9.916%0.1576%0.055CC..THydrogen-bonded Turntrans-63.7-11.9-179.800000114I29 C56I29-A225 HydrophobicContact CD1-CB 3.73Å; I29-A225 HydrophobicContact CG1-CB 4.01Å; C56-A225 HydrophobicContact CB-CB 3.88Å
226Y93Very high95.5Very high96 Ų969.7 Ų9.738%0.3766%0.055SC..THydrogen-bonded Turntrans-99.76.5179.4-45.2-71.6000112F21 C56 D224 S228F21-Y226 HydrophobicContact CB-CD1 4.3Å; F21-Y226 HydrophobicContact CB-CE1 3.75Å; F21-Y226 HydrophobicContact CG-CE1 4.45Å; C56-Y226 VanDerWaalsContact O-CE2 3.32Å; C56-Y226 WeakPolarHBondContact O-CE2 3.22Å; C56-Y226 PolarHBondContact O-OH 3.04Å; D224-Y226 HydrophobicContact CB-CD2 4.49Å; D224-Y226 PolarHBondContact O-N 2.78Å; D224-Y226 VanDerWaalsContact O-N 3.09Å; D224-Y226 WeakPolarHBondContact OD1-CA 3.19Å; D224-Y226 WeakPolarHBondContact OD1-CB 3.43Å; D224-Y226 PolarHBondContact OD1-N 3.3Å; Y226-S228 PolarHBondContact O-N 3.42Å
227G94.1Very high96.7Very high21 Ų218.2 Ų8.222%0.2165%0.048CC..SBendtrans73.413.9-17700000113.8D224D224-G227 PolarHBondContact O-N 3.47Å; D224-G227 VanDerWaalsContact O-N 3.09Å; D224-G227 PolarHBondContact OD1-N 2.92Å
228S97.3Very high96.8Very high20 Ų208.3 Ų8.314%0.145%0.049CC..  trans-91.8141.4177.2-58.20000110.8S59 L223 D224 Y226S59-S228 WeakPolarHBondContact CB-O 3.3Å; S59-S228 PolarHBondContact OG-O 3.49Å; L223-S228 WeakPolarHBondContact CA-O 3.23Å; D224-S228 PolarHBondContact N-O 3.32Å; D224-S228 PolarHBondContact OD1-N 2.84Å; D224-S228 WeakPolarHBondContact OD2-CB 3.12Å; Y226-S228 PolarHBondContact O-N 3.42Å
229M98.6Very high96.6Very high0 Ų09.2 Ų9.20%05%0.054CC..EExtended strand (participates in β ladder)trans-116.7144.8-179.2-59.7-173.977.500111.1G100 I221 A222 L223 V258 N260 L317G100-M229 WeakPolarHBondContact CA-O 3.4Å; G100-M229 PolarHBondContact N-O 3.25Å; I221-M229 HydrophobicContact CG2-CE 4.22Å; A222-M229 WeakPolarHBondContact O-CA 2.77Å; L223-M229 HydrophobicContact CB-CE 4.42Å; L223-M229 HydrophobicContact CB-CG 4.2Å; L223-M229 HydrophobicContact CD1-CG 3.43Å; L223-M229 VanDerWaalsContact CD1-CG 3.43Å; L223-M229 HydrophobicContact CD1-SD 4.25Å; L223-M229 HydrophobicContact CG-CG 4.36Å; M229-V258 HydrophobicContact CB-CG2 3.47Å; M229-V258 VanDerWaalsContact CB-CG2 3.47Å; M229-N260 PolarHBondContact N-OD1 3.27Å; M229-N260 PolarHBondContact O-OD1 3.36Å; M229-L317 HydrophobicContact CE-CB 4.48Å; M229-L317 HydrophobicContact CE-CD2 3.97Å; M229-L317 HydrophobicContact CE-CG 3.9Å
230A98.9Very high96.4Very high0 Ų010.6 Ų10.60%06%0.06CC..EExtended strand (participates in β ladder)trans-140.1157.917300000110.5I60 V63 M98 I221 A222I60-A230 HydrophobicContact CG1-CB 4.04Å; V63-A230 HydrophobicContact CG1-CB 4.27Å; V63-A230 HydrophobicContact CG2-CB 4.11Å; M98-A230 VanDerWaalsContact O-CA 3.31Å; M98-A230 WeakPolarHBondContact O-CA 3.39Å; I221-A230 WeakPolarHBondContact CA-O 3.35Å; A222-A230 PolarHBondContact N-O 3.49Å; A222-A230 PolarHBondContact O-N 3.21Å; A222-A230 VanDerWaalsContact O-N 3.08Å
231V98.9Very high96.2Very high0 Ų010.8 Ų10.80%06%0.06CC..EExtended strand (participates in β ladder)trans-122.4145165.8-68.40000110.9M96 V97 M98 V220 I221 V258 V266M96-V231 HydrophobicContact CE-CG2 4.03Å; V97-V231 WeakPolarHBondContact CA-O 3.27Å; M98-V231 HydrophobicContact CB-CG2 3.73Å; M98-V231 HydrophobicContact CG-CG2 4.49Å; M98-V231 PolarHBondContact N-O 3.49Å; M98-V231 PolarHBondContact O-N 3.07Å; V220-V231 CarbonylContact O-C 3.58Å; V220-V231 WeakPolarHBondContact O-CA 3.23Å; I221-V231 HydrophobicContact CB-CG1 4.15Å; I221-V231 HydrophobicContact CG1-CG1 3.92Å; I221-V231 HydrophobicContact CG2-CG1 3.8Å; V231-V258 HydrophobicContact CB-CB 4.5Å; V231-V258 HydrophobicContact CB-CG1 4.39Å; V231-V258 HydrophobicContact CG1-CB 3.79Å; V231-V258 HydrophobicContact CG1-CG1 4.19Å; V231-V258 HydrophobicContact CG1-CG2 4.43Å; V231-V258 HydrophobicContact CG2-CB 4.14Å; V231-V258 HydrophobicContact CG2-CG1 3.75Å; V231-V266 HydrophobicContact CB-CG1 4.1Å; V231-V266 HydrophobicContact CG1-CG1 3.97Å
232G98.8Very high95.9Very high0 Ų013.6 Ų13.60%08%0.075CC..EExtended strand (participates in β ladder)trans-130143.8171.800000110.1M96 G219 V220M96-G232 CarbonylContact O-C 3.49Å; M96-G232 VanDerWaalsContact O-CA 3.29Å; M96-G232 WeakPolarHBondContact O-CA 3.3Å; G219-G232 CarbonylContact C-O 3.39Å; G219-G232 WeakPolarHBondContact CA-O 3.48Å; V220-G232 PolarHBondContact N-O 3.32Å; V220-G232 PolarHBondContact O-N 2.88Å
233T98.7Very high95.7Very high0 Ų015.8 Ų15.80%09%0.089CC..EExtended strand (participates in β ladder)trans-135149.3174.556.70000110A95 M96 I218 S249 V266A95-T233 VanDerWaalsContact CA-O 3.23Å; A95-T233 WeakPolarHBondContact CA-O 3.47Å; A95-T233 WeakPolarHBondContact CB-O 3.38Å; M96-T233 WeakPolarHBondContact CB-OG1 3.49Å; M96-T233 HydrophobicContact CE-CG2 4.38Å; M96-T233 PolarHBondContact N-O 2.91Å; M96-T233 VanDerWaalsContact N-O 3.13Å; M96-T233 PolarHBondContact N-OG1 3.15Å; M96-T233 PolarHBondContact O-N 2.89Å; I218-T233 CarbonylContact O-C 3.53Å; I218-T233 VanDerWaalsContact O-CA 3.27Å; I218-T233 WeakPolarHBondContact O-CA 3.49Å; T233-S249 WeakPolarHBondContact CB-O 3.38Å; T233-S249 PolarHBondContact OG1-O 3.38Å; T233-V266 HydrophobicContact CG2-CG1 4.44Å
234S98.1Very high95.6Very high0 Ų018 Ų180%011%0.112CC..EExtended strand (participates in β ladder)trans-153.4143.6171.4-172.90000111.6E71 D94 I218E71-S234 VanDerWaalsContact CG-OG 3.31Å; E71-S234 WeakPolarHBondContact CG-OG 3.11Å; E71-S234 VanDerWaalsContact OE1-CB 3.23Å; E71-S234 WeakPolarHBondContact OE1-CB 3.39Å; E71-S234 PolarHBondContact OE1-OG 2.76Å; D94-S234 WeakPolarHBondContact O-CA 3.25Å; I218-S234 WeakPolarHBondContact CG2-O 3.03Å; I218-S234 PolarHBondContact N-O 3.38Å; I218-S234 VanDerWaalsContact N-O 3.13Å; I218-S234 PolarHBondContact O-N 3.09Å
235T96.8Very high95.6Very high3 Ų319.7 Ų19.72%0.01812%0.119CC..EExtended strand (participates in β ladder)trans-158155.2178.4-168.60000111.7L93 D94 T217 G237 S249L93-T235 WeakPolarHBondContact CA-O 3.44Å; D94-T235 HydrophobicContact CB-CG2 3.83Å; D94-T235 PolarHBondContact N-O 2.87Å; D94-T235 PolarHBondContact O-N 3.27Å; T217-T235 VanDerWaalsContact OG1-CB 3.3Å; T217-T235 WeakPolarHBondContact OG1-CB 3.39Å; T217-T235 PolarHBondContact OG1-OG1 3.37Å; T235-G237 VanDerWaalsContact C-N 3.3Å; T235-G237 PolarHBondContact OG1-N 2.61Å; T235-S249 VanDerWaalsContact CG2-CB 3.45Å; T235-S249 VanDerWaalsContact CG2-OG 3.22Å; T235-S249 WeakPolarHBondContact CG2-OG 3.47Å
236S94.6Very high95.7Very high0 Ų020.6 Ų20.60%012%0.122CC..  trans-87-3.7161.560.70000112.5S78 C83 S84 K241S78-S236 PolarHBondContact O-N 2.75Å; S78-S236 PolarHBondContact O-OG 2.9Å; C83-S236 VanDerWaalsContact CB-OG 3.27Å; C83-S236 WeakPolarHBondContact CB-OG 3.43Å; S84-S236 VanDerWaalsContact CB-OG 3.23Å; S84-S236 WeakPolarHBondContact CB-OG 3.38Å; S84-S236 PolarHBondContact OG-OG 3.35Å; S84-S236 VanDerWaalsContact OG-OG 3.08Å; S236-K241 PolarHBondContact O-NZ 3.35Å
237G93Very high95.9Very high5 Ų516.1 Ų16.15%0.05211%0.105CC..  trans77.7-167.3-177.100000112.9S84 T235S84-G237 WeakPolarHBondContact CB-O 3.35Å; S84-G237 PolarHBondContact OG-O 3.44Å; T235-G237 VanDerWaalsContact C-N 3.3Å; T235-G237 PolarHBondContact OG1-N 2.61Å
238S92.1Very high96Very high5 Ų515.2 Ų15.24%0.03510%0.095CC..SBendtrans-75.2136.8179.2-58.50000111.4Y240 K241 R245S238-Y240 PolarHBondContact O-N 3.14Å; S238-K241 VanDerWaalsContact O-CB 3.27Å; S238-K241 WeakPolarHBondContact O-CB 3.47Å; S238-K241 WeakPolarHBondContact O-CG 3.47Å; S238-K241 PolarHBondContact O-N 3.35Å; S238-R245 PolarHBondContact OG-NH1 3.2Å; S238-R245 PolarHBondContact OG-NH2 2.95Å
239T92.5Very high96.1Very high19 Ų1914.3 Ų14.312%0.1179%0.089CC..THydrogen-bonded Turntrans-63.5133.9176-48.20000110.3S84 P85 F173 N214 K241S84-T239 WeakPolarHBondContact CB-OG1 3.38Å; S84-T239 PolarHBondContact OG-OG1 3.36Å; P85-T239 HydrophobicContact CG-CG2 4.48Å; F173-T239 WeakPolarHBondContact CE2-O 3.34Å; N214-T239 WeakPolarHBondContact OD1-CA 3.34Å; N214-T239 WeakPolarHBondContact OD1-CB 3.15Å; N214-T239 PolarHBondContact OD1-N 2.95Å; N214-T239 PolarHBondContact OD1-OG1 3.13Å; T239-K241 VanDerWaalsContact C-N 3.29Å; T239-K241 PolarHBondContact O-N 3.12Å
240Y93.8Very high96.1Very high30 Ų3014.3 Ų14.312%0.1189%0.089CC..THydrogen-bonded Turntrans65.425.8-177-38.3-58.6000114.4P85 L160 W164 P171 F173 S238P85-Y240 HydrophobicContact CG-CE1 4.25Å; P85-Y240 WeakPolarHBondContact O-CA 3.44Å; P85-Y240 PolarHBondContact O-N 3.41Å; L160-Y240 PolarHBondContact O-OH 3.47Å; W164-Y240 HydrophobicContact CB-CD1 3.81Å; W164-Y240 HydrophobicContact CB-CD2 4.43Å; W164-Y240 HydrophobicContact CB-CE1 3.36Å; W164-Y240 HydrophobicContact CB-CE2 4.04Å; W164-Y240 HydrophobicContact CB-CG 4.31Å; W164-Y240 VanDerWaalsContact CB-CZ 3.48Å; W164-Y240 AromaticContact CD1-CD1 3.79Å; W164-Y240 AromaticContact CD1-CD2 3.26Å; W164-Y240 AromaticContact CD1-CE2 3.51Å; W164-Y240 AromaticContact CD1-CG 3.4Å; W164-Y240 AromaticContact CD1-CZ 3.87Å; W164-Y240 AromaticContact CD2-CD1 3.73Å; W164-Y240 HydrophobicContact CD2-CD1 3.73Å; W164-Y240 HydrophobicContact CD2-CD2 4.49Å; W164-Y240 HydrophobicContact CD2-CE1 4.25Å; W164-Y240 AromaticContact CD2-CG 3.85Å; W164-Y240 HydrophobicContact CD2-CG 3.85Å; W164-Y240 AromaticContact CE2-CG 3.78Å; W164-Y240 HydrophobicContact CE3-CD1 4.28Å; W164-Y240 AromaticContact CG-CD1 3.51Å; W164-Y240 HydrophobicContact CG-CD1 3.51Å; W164-Y240 AromaticContact CG-CD2 3.86Å; W164-Y240 HydrophobicContact CG-CD2 3.86Å; W164-Y240 AromaticContact CG-CE1 3.61Å; W164-Y240 HydrophobicContact CG-CE1 3.61Å; W164-Y240 AromaticContact CG-CE2 3.94Å; W164-Y240 HydrophobicContact CG-CE2 3.94Å; W164-Y240 AromaticContact CG-CG 3.63Å; W164-Y240 HydrophobicContact CG-CG 3.63Å; W164-Y240 AromaticContact CG-CZ 3.81Å; W164-Y240 AromaticContact NE1-CD2 3.58Å; W164-Y240 AromaticContact NE1-CG 3.46Å; P171-Y240 HydrophobicContact CG-CD2 4.23Å; F173-Y240 VanDerWaalsContact CD2-O 3.31Å; F173-Y240 WeakPolarHBondContact CD2-O 3.09Å; F173-Y240 WeakPolarHBondContact CE2-O 3.31Å; S238-Y240 PolarHBondContact O-N 3.14Å
241K94Very high96.1Very high3 Ų316.4 Ų16.41%0.01310%0.099CC..PPolyproline II helixtrans-55.3151.8173.864.3-170.7179.7-173.40111.5D86 E87 L92 S236 S238 T239 R245D86-K241 HydrophobicContact CB-CG 3.95Å; D86-K241 WeakPolarHBondContact CB-O 3.48Å; E87-K241 PolarHBondContact N-O 2.76Å; L92-K241 PolarHBondContact O-NZ 2.87Å; L92-K241 VanDerWaalsContact O-NZ 3.09Å; S236-K241 PolarHBondContact O-NZ 3.35Å; S238-K241 VanDerWaalsContact O-CB 3.27Å; S238-K241 WeakPolarHBondContact O-CB 3.47Å; S238-K241 WeakPolarHBondContact O-CG 3.47Å; S238-K241 PolarHBondContact O-N 3.35Å; T239-K241 VanDerWaalsContact C-N 3.29Å; T239-K241 PolarHBondContact O-N 3.12Å; K241-R245 HydrophobicContact CB-CB 4.02Å; K241-R245 HydrophobicContact CB-CG 4.3Å; K241-R245 HydrophobicContact CD-CB 4.45Å; K241-R245 HydrophobicContact CG-CB 4.41Å
242I94.4Very high96Very high59 Ų5918.5 Ų18.530%0.30311%0.113SC..PPolyproline II helixtrans-61.5135.2169.8-60.6177.6000107.7F173 R174 G244 R245F173-I242 HydrophobicContact CB-CD1 4.34Å; F173-I242 HydrophobicContact CB-CG1 4.26Å; R174-I242 HydrophobicContact CG-CD1 3.92Å; I242-G244 PolarHBondContact O-N 2.69Å; I242-R245 WeakPolarHBondContact O-CB 3.41Å; I242-R245 PolarHBondContact O-N 3.08Å
243P94.6Very high96Very high46 Ų4618.6 Ų18.630%0.29911%0.114SC..THydrogen-bonded Turntrans-53131.4179.7-28.335000111.1E87 N88 R245E87-P243 VanDerWaalsContact CG-CD 3.46Å; E87-P243 HydrophobicContact CG-CG 3.71Å; E87-P243 WeakPolarHBondContact OE1-CD 2.94Å; N88-P243 VanDerWaalsContact ND2-CG 3.26Å; N88-P243 WeakPolarHBondContact ND2-CG 3.04Å; P243-R245 VanDerWaalsContact C-N 3.33Å
244G94.7Very high96Very high48 Ų4818.6 Ų18.650%0.49511%0.114SC..THydrogen-bonded Turntrans811.7-174.400000115.4I242 V246I242-G244 PolarHBondContact O-N 2.69Å; G244-V246 PolarHBondContact O-N 3.11Å
245R96.4Very high96Very high40 Ų4018.6 Ų18.615%0.15111%0.114CC..  trans-64.4127170.4179.6-83.3-170.7167.28.6109.9S238 K241 I242 P243 D272S238-R245 PolarHBondContact OG-NH1 3.2Å; S238-R245 PolarHBondContact OG-NH2 2.95Å; K241-R245 HydrophobicContact CB-CB 4.02Å; K241-R245 HydrophobicContact CB-CG 4.3Å; K241-R245 HydrophobicContact CD-CB 4.45Å; K241-R245 HydrophobicContact CG-CB 4.41Å; I242-R245 WeakPolarHBondContact O-CB 3.41Å; I242-R245 PolarHBondContact O-N 3.08Å; P243-R245 VanDerWaalsContact C-N 3.33Å; R245-D272 IonicContact CZ-OD2 2.95Å; R245-D272 IonicContact NE-OD2 3.66Å; R245-D272 PolarHBondContact NE-OD2 2.93Å; R245-D272 IonicContact NH2-OD2 3.28Å; R245-D272 PolarHBondContact NH2-OD2 3.33Å
246V97.1Very high96.1Very high38 Ų3818.5 Ų18.523%0.2311%0.113CC..  trans-112.7134.8173.5178.30000109.2A109 G244 P250A109-V246 HydrophobicContact CB-CB 4.43Å; A109-V246 HydrophobicContact CB-CG1 3.73Å; A109-V246 HydrophobicContact CB-CG2 3.75Å; G244-V246 PolarHBondContact O-N 3.11Å; V246-P250 HydrophobicContact CG1-CG 3.37Å
247G96Very high96.3Very high1 Ų120.5 Ų20.51%0.0112%0.121CC..  trans-86.8-160.5176.900000113.5I251G247-I251 WeakPolarHBondContact O-CG1 3.42Å
248D97.9Very high96.6Very high3 Ų320.3 Ų20.32%0.01612%0.119CC..SBendtrans-74.8-29.1174.162.3-48000113.5P250 I251 A254 G255 G271 M274 M275D248-P250 VanDerWaalsContact C-CD 3.47Å; D248-I251 WeakPolarHBondContact O-CB 3.27Å; D248-I251 PolarHBondContact O-N 3.21Å; D248-A254 HydrophobicContact CB-CB 3.82Å; D248-G255 VanDerWaalsContact O-CA 3.29Å; D248-G255 WeakPolarHBondContact O-CA 3.48Å; D248-G255 PolarHBondContact O-N 3.04Å; D248-G255 WeakPolarHBondContact OD2-CA 3.23Å; D248-G271 WeakPolarHBondContact OD1-CA 3.45Å; D248-M274 HydrophobicContact CB-CB 3.6Å; D248-M275 HydrophobicContact CB-CB 4.45Å
249S98Very high96.9Very high1 Ų121 Ų211%0.00712%0.123CC..THydrogen-bonded Turntrans-53.3-45-168.2-51.60000114.3T217 T233 T235 I251T217-S249 WeakPolarHBondContact CG2-OG 3.31Å; T217-S249 PolarHBondContact OG1-OG 3.36Å; T217-S249 VanDerWaalsContact OG1-OG 3.06Å; T233-S249 WeakPolarHBondContact CB-O 3.38Å; T233-S249 PolarHBondContact OG1-O 3.38Å; T235-S249 VanDerWaalsContact CG2-CB 3.45Å; T235-S249 VanDerWaalsContact CG2-OG 3.22Å; T235-S249 WeakPolarHBondContact CG2-OG 3.47Å; S249-I251 VanDerWaalsContact C-N 3.26Å; S249-I251 PolarHBondContact O-N 2.93Å
250P98.4Very high97.1Very high0 Ų021.2 Ų21.20%012%0.123CC..THydrogen-bonded Turntrans-86.16.6-179.837.3-34.6000113.5D94 A107 V108 A109 L132 V246 D248D94-P250 HydrophobicContact CB-CB 4.12Å; D94-P250 HydrophobicContact CB-CG 3.77Å; A107-P250 HydrophobicContact CB-CB 4.42Å; A107-P250 WeakPolarHBondContact CB-O 3.25Å; V108-P250 WeakPolarHBondContact O-CB 3.26Å; A109-P250 HydrophobicContact CB-CB 4.15Å; A109-P250 HydrophobicContact CB-CG 3.86Å; L132-P250 HydrophobicContact CD1-CB 4.5Å; V246-P250 HydrophobicContact CG1-CG 3.37Å; D248-P250 VanDerWaalsContact C-CD 3.47Å
251I98.6Very high97.2Very high43 Ų4326.2 Ų26.222%0.22115%0.152CC..SBendtrans-108.3113.4-171.1-52-58.6000109.8L132 G247 D248 S249 G253 A254 G255 M275L132-I251 HydrophobicContact CD2-CD1 4.33Å; G247-I251 WeakPolarHBondContact O-CG1 3.42Å; D248-I251 WeakPolarHBondContact O-CB 3.27Å; D248-I251 PolarHBondContact O-N 3.21Å; S249-I251 VanDerWaalsContact C-N 3.26Å; S249-I251 PolarHBondContact O-N 2.93Å; I251-G253 PolarHBondContact O-N 2.99Å; I251-A254 HydrophobicContact CB-CB 4.02Å; I251-A254 HydrophobicContact CG2-CB 4.07Å; I251-A254 PolarHBondContact O-N 2.94Å; I251-G255 PolarHBondContact O-N 3.43Å; I251-M275 HydrophobicContact CG1-SD 4.32Å
252P98.4Very high97.4Very high45 Ų4527.4 Ų27.429%0.29216%0.158SC..BIsolated β-bridgetrans-62133.9178.725.3-33.6000110.6M96 M98 V105 A254M96-P252 VanDerWaalsContact SD-CA 3.55Å; M96-P252 HydrophobicContact SD-CB 3.83Å; M96-P252 HydrophobicContact SD-CG 4.47Å; M98-P252 HydrophobicContact SD-CB 4.48Å; V105-P252 HydrophobicContact CG1-CB 4.33Å; V105-P252 HydrophobicContact CG1-CG 4.26Å; V105-P252 HydrophobicContact CG2-CB 4.05Å; V105-P252 HydrophobicContact CG2-CG 4.37Å; P252-A254 VanDerWaalsContact C-N 3.27Å; P252-A254 PolarHBondContact O-N 2.6Å
253G98.5Very high97.6Very high2 Ų224.6 Ų24.62%0.02114%0.144CC..THydrogen-bonded Turntrans89.9-20.9-176.200000113.9I251 G256 L278 S280 F281I251-G253 PolarHBondContact O-N 2.99Å; G253-G256 PolarHBondContact N-O 2.79Å; G253-L278 CarbonylContact O-C 3.42Å; G253-L278 VanDerWaalsContact O-CA 3.27Å; G253-L278 WeakPolarHBondContact O-CA 3.33Å; G253-S280 PolarHBondContact O-N 3.48Å; G253-F281 PolarHBondContact O-N 3.4Å
254A98.4Very high97.8Very high0 Ų022.4 Ų22.40%013%0.13CC..THydrogen-bonded Turntrans-94.3-75.1172.600000110.7D248 I251 P252 M275 L278 S280D248-A254 HydrophobicContact CB-CB 3.82Å; I251-A254 HydrophobicContact CB-CB 4.02Å; I251-A254 HydrophobicContact CG2-CB 4.07Å; I251-A254 PolarHBondContact O-N 2.94Å; P252-A254 VanDerWaalsContact C-N 3.27Å; P252-A254 PolarHBondContact O-N 2.6Å; A254-M275 HydrophobicContact CB-CB 4.24Å; A254-L278 HydrophobicContact CB-CD2 4.28Å; A254-S280 VanDerWaalsContact O-CB 3.31Å; A254-S280 WeakPolarHBondContact O-CB 3.47Å; A254-S280 PolarHBondContact O-OG 3.49Å
255G98.2Very high98Very high0 Ų020.1 Ų20.10%011%0.106CC..THydrogen-bonded Turntrans-73.3-32.3-17700000113.8D248 I251 V266 A267 S280D248-G255 VanDerWaalsContact O-CA 3.29Å; D248-G255 WeakPolarHBondContact O-CA 3.48Å; D248-G255 PolarHBondContact O-N 3.04Å; D248-G255 WeakPolarHBondContact OD2-CA 3.23Å; I251-G255 PolarHBondContact O-N 3.43Å; G255-V266 CarbonylContact O-C 3.44Å; G255-V266 WeakPolarHBondContact O-CA 3.41Å; G255-A267 PolarHBondContact O-N 2.91Å; G255-S280 PolarHBondContact O-OG 2.66Å
256G98.8Very high98.2Very high0 Ų018.2 Ų18.20%010%0.099CC..EExtended strand (participates in β ladder)trans-159.4153.2174.700000112.4G253 A265G253-G256 PolarHBondContact N-O 2.79Å; G256-A265 CarbonylContact C-O 3.51Å; G256-A265 VanDerWaalsContact CA-O 3.24Å; G256-A265 WeakPolarHBondContact CA-O 3.25Å
257Y98.9Very high98.2Very high43 Ų4316.4 Ų16.417%0.1699%0.088CC..EExtended strand (participates in β ladder)trans-154.9146.7173.9-154.6-109.7000110.7M98 M103 V259 G264 A265 F281 V284M98-Y257 HydrophobicContact CE-CD2 3.94Å; M98-Y257 HydrophobicContact CE-CE2 3.66Å; M98-Y257 HydrophobicContact SD-CD2 3.74Å; M98-Y257 HydrophobicContact SD-CE2 4.04Å; M98-Y257 HydrophobicContact SD-CG 4.38Å; M103-Y257 HydrophobicContact CE-CE1 4.32Å; M103-Y257 WeakPolarHBondContact CE-OH 3.48Å; Y257-V259 HydrophobicContact CD1-CG2 4.46Å; Y257-V259 HydrophobicContact CE1-CG2 3.99Å; Y257-G264 CarbonylContact O-C 3.58Å; Y257-G264 WeakPolarHBondContact O-CA 3.15Å; Y257-A265 PolarHBondContact N-O 2.72Å; Y257-A265 PolarHBondContact O-N 3.36Å; Y257-F281 AromaticContact CD1-CD2 3.85Å; Y257-F281 HydrophobicContact CD1-CD2 3.85Å; Y257-F281 AromaticContact CE1-CD2 3.51Å; Y257-F281 HydrophobicContact CE1-CD2 3.51Å; Y257-F281 AromaticContact CE1-CE2 3.96Å; Y257-F281 HydrophobicContact CE1-CE2 3.96Å; Y257-F281 HydrophobicContact CE2-CD2 4.29Å; Y257-F281 HydrophobicContact CG-CB 4.46Å; Y257-F281 HydrophobicContact CG-CD2 4.37Å; Y257-F281 AromaticContact CZ-CD2 3.74Å; Y257-V284 HydrophobicContact CD1-CB 4.05Å; Y257-V284 HydrophobicContact CD1-CG1 4.14Å; Y257-V284 HydrophobicContact CD1-CG2 4.1Å
258V98.9Very high98.2Very high0 Ų016.4 Ų16.40%09%0.088CC..EExtended strand (participates in β ladder)trans-153.2144-179.163.20000111.8M98 M229 V231 G263M98-V258 HydrophobicContact CB-CG1 4.26Å; M98-V258 WeakPolarHBondContact CE-O 3.48Å; M98-V258 HydrophobicContact CG-CG1 3.84Å; M98-V258 HydrophobicContact SD-CG1 4.23Å; M229-V258 HydrophobicContact CB-CG2 3.47Å; M229-V258 VanDerWaalsContact CB-CG2 3.47Å; V231-V258 HydrophobicContact CB-CB 4.5Å; V231-V258 HydrophobicContact CB-CG1 4.39Å; V231-V258 HydrophobicContact CG1-CB 3.79Å; V231-V258 HydrophobicContact CG1-CG1 4.19Å; V231-V258 HydrophobicContact CG1-CG2 4.43Å; V231-V258 HydrophobicContact CG2-CB 4.14Å; V231-V258 HydrophobicContact CG2-CG1 3.75Å; V258-G263 WeakPolarHBondContact CA-O 3.38Å
259V98.6Very high98Very high21 Ų2116.4 Ų16.413%0.1279%0.089CC..EExtended strand (participates in β ladder)trans-139.1125.1172.6-175.30000108.3M103 Y257 I262 G263 V284M103-V259 HydrophobicContact CE-CG2 3.96Å; M103-V259 HydrophobicContact SD-CG1 4.35Å; M103-V259 HydrophobicContact SD-CG2 3.98Å; Y257-V259 HydrophobicContact CD1-CG2 4.46Å; Y257-V259 HydrophobicContact CE1-CG2 3.99Å; V259-I262 HydrophobicContact CB-CB 4.31Å; V259-I262 HydrophobicContact CB-CD1 4.13Å; V259-I262 HydrophobicContact CG1-CD1 3.81Å; V259-I262 HydrophobicContact CG1-CG1 4.37Å; V259-I262 PolarHBondContact O-N 2.82Å; V259-I262 VanDerWaalsContact O-N 3.16Å; V259-G263 PolarHBondContact N-O 2.87Å; V259-G263 PolarHBondContact O-N 3.17Å; V259-V284 HydrophobicContact CB-CG1 4.41Å; V259-V284 HydrophobicContact CG2-CG1 4.01Å
260N97.3Very high97.8Very high22 Ų2216.7 Ų16.712%0.1189%0.09CC..THydrogen-bonded Turntrans-54.4149.6174.9-85.717.9000110.9G100 K101 M229 I262G100-N260 VanDerWaalsContact C-CG 3.48Å; G100-N260 WeakPolarHBondContact O-CB 3.37Å; G100-N260 PolarHBondContact O-N 3.33Å; K101-N260 WeakPolarHBondContact CB-ND2 3.22Å; K101-N260 PolarHBondContact N-OD1 3.05Å; M229-N260 PolarHBondContact N-OD1 3.27Å; M229-N260 PolarHBondContact O-OD1 3.36Å; N260-I262 PolarHBondContact O-N 3.35Å
261N96.1Very high97.7Very high135 Ų13516.8 Ų16.872%0.7229%0.091SC*.THydrogen-bonded Turntrans63.4-0.1-176.2-50.1-52.5000115.4S319N261-S319 VanDerWaalsContact C-CB 3.47Å; N261-S319 PolarHBondContact O-OG 2.79Å
262I98.3Very high97.5Very high29 Ų2917.8 Ų17.815%0.14910%0.097CC..THydrogen-bonded Turntrans-117-67.3174.1-60.9173.9000109.8V259 N260 V284 L287 R288 T318 S319V259-I262 HydrophobicContact CB-CB 4.31Å; V259-I262 HydrophobicContact CB-CD1 4.13Å; V259-I262 HydrophobicContact CG1-CD1 3.81Å; V259-I262 HydrophobicContact CG1-CG1 4.37Å; V259-I262 PolarHBondContact O-N 2.82Å; V259-I262 VanDerWaalsContact O-N 3.16Å; N260-I262 PolarHBondContact O-N 3.35Å; I262-V284 HydrophobicContact CG2-CG1 4.15Å; I262-L287 HydrophobicContact CG2-CB 4.04Å; I262-R288 HydrophobicContact CD1-CB 4.19Å; I262-R288 HydrophobicContact CD1-CG 3.87Å; I262-R288 HydrophobicContact CG2-CB 4Å; I262-T318 WeakPolarHBondContact O-CA 3.1Å; I262-S319 PolarHBondContact O-N 3.14Å; I262-S319 PolarHBondContact O-OG 3.02Å
263G98.5Very high97.3Very high0 Ų015.7 Ų15.70%08%0.083CC..EExtended strand (participates in β ladder)trans155.4178-172.500000112.8V258 V259 L317V258-G263 WeakPolarHBondContact CA-O 3.38Å; V259-G263 PolarHBondContact N-O 2.87Å; V259-G263 PolarHBondContact O-N 3.17Å; G263-L317 CarbonylContact C-O 3.5Å; G263-L317 WeakPolarHBondContact CA-O 3.33Å
264G98.8Very high97.2Very high0 Ų015.6 Ų15.60%08%0.082CC..EExtended strand (participates in β ladder)trans-132.4164.4173.500000112.2I221 Y257 A316 L317I221-G264 WeakPolarHBondContact CD1-O 3.47Å; Y257-G264 CarbonylContact O-C 3.58Å; Y257-G264 WeakPolarHBondContact O-CA 3.15Å; G264-A316 WeakPolarHBondContact O-CA 3.47Å; G264-L317 PolarHBondContact N-O 2.84Å; G264-L317 PolarHBondContact O-N 3.2Å
265A98.9Very high97Very high0 Ų018.8 Ų18.80%010%0.098CC..EExtended strand (participates in β ladder)trans-143.3148.8174.100000110.4G256 Y257 V283 V284 V315G256-A265 CarbonylContact C-O 3.51Å; G256-A265 VanDerWaalsContact CA-O 3.24Å; G256-A265 WeakPolarHBondContact CA-O 3.25Å; Y257-A265 PolarHBondContact N-O 2.72Å; Y257-A265 PolarHBondContact O-N 3.36Å; A265-V283 HydrophobicContact CB-CB 3.64Å; A265-V283 HydrophobicContact CB-CG1 3.53Å; A265-V283 HydrophobicContact CB-CG2 4.42Å; A265-V284 HydrophobicContact CB-CG2 4.08Å; A265-V315 CarbonylContact C-O 3.48Å; A265-V315 VanDerWaalsContact CA-O 3.24Å; A265-V315 WeakPolarHBondContact CA-O 3.43Å
266V98.8Very high97Very high0 Ų025.6 Ų25.60%012%0.124CC..EExtended strand (participates in β ladder)trans-136.7149.2174.1-700000110.8T34 I221 V231 T233 G255 L314 V315T34-V266 HydrophobicContact CG2-CG2 4Å; I221-V266 HydrophobicContact CD1-CG2 4.14Å; I221-V266 HydrophobicContact CG1-CB 4.45Å; I221-V266 HydrophobicContact CG1-CG1 3.86Å; I221-V266 HydrophobicContact CG1-CG2 3.91Å; V231-V266 HydrophobicContact CB-CG1 4.1Å; V231-V266 HydrophobicContact CG1-CG1 3.97Å; T233-V266 HydrophobicContact CG2-CG1 4.44Å; G255-V266 CarbonylContact O-C 3.44Å; G255-V266 WeakPolarHBondContact O-CA 3.41Å; V266-L314 WeakPolarHBondContact O-CA 3.12Å; V266-V315 HydrophobicContact CG2-CB 3.99Å; V266-V315 PolarHBondContact N-O 2.83Å; V266-V315 PolarHBondContact O-N 3.43Å
267A98Very high96.9Very high0 Ų028.3 Ų28.30%013%0.134CC..EExtended strand (participates in β ladder)trans-118.5156.7-174.400000112.8G255 M274 A313 L314G255-A267 PolarHBondContact O-N 2.91Å; A267-M274 HydrophobicContact CB-CG 4.27Å; A267-M274 HydrophobicContact CB-SD 4.44Å; A267-A313 WeakPolarHBondContact CA-O 3.13Å; A267-L314 HydrophobicContact CB-CD2 3.59Å
268T96.8Very high96.9Very high0 Ų029.8 Ų29.80%015%0.145CC..EExtended strand (participates in β ladder)trans-152.5148.6171.5-163.90000109.5T34 W35 H215 T217 M274 G312 A313 F333T34-T268 HydrophobicContact CG2-CG2 4.1Å; W35-T268 HydrophobicContact CZ2-CG2 3.85Å; W35-T268 PolarHBondContact NE1-OG1 3.03Å; H215-T268 PolarHBondContact O-OG1 2.99Å; T217-T268 PolarHBondContact N-OG1 3.24Å; T217-T268 PolarHBondContact O-OG1 2.9Å; T268-M274 WeakPolarHBondContact O-CE 3.45Å; T268-G312 CarbonylContact O-C 3.57Å; T268-G312 WeakPolarHBondContact O-CA 3.38Å; T268-A313 HydrophobicContact CG2-CB 3.89Å; T268-A313 PolarHBondContact N-O 2.8Å; T268-A313 PolarHBondContact O-N 3.16Å; T268-F333 HydrophobicContact CG2-CE2 3.73Å; T268-F333 HydrophobicContact CG2-CZ 4.09Å
269G94Very high96.9Very high4 Ų429.8 Ų29.84%0.04115%0.145CC..EExtended strand (participates in β ladder)trans122.4-145.1-175.300000114.1H215 G271H215-G269 WeakPolarHBondContact CB-O 3.39Å; H215-G269 PolarHBondContact O-N 3.48Å; G269-G271 PolarHBondContact O-N 2.88Å
270D93.7Very high96.9Very high7 Ų728.8 Ų28.84%0.03714%0.139CC..  trans-6691.1-179.7-175.6-24.9000111.5L210 D272 L273 M274 Y311L210-D270 HydrophobicContact CD1-CB 3.65Å; D270-D272 PolarHBondContact O-N 3.26Å; D270-D272 VanDerWaalsContact O-N 3.12Å; D270-D272 WeakPolarHBondContact OD1-CB 3.49Å; D270-D272 PolarHBondContact OD1-N 3.21Å; D270-D272 VanDerWaalsContact OD1-N 3.1Å; D270-L273 HydrophobicContact CB-CB 4.22Å; D270-L273 HydrophobicContact CB-CD1 4.16Å; D270-L273 HydrophobicContact CB-CG 4.48Å; D270-L273 PolarHBondContact O-N 3.25Å; D270-L273 PolarHBondContact OD1-N 3.08Å; D270-L273 VanDerWaalsContact OD1-N 3.11Å; D270-L273 WeakPolarHBondContact OD2-CD1 3.29Å; D270-M274 WeakPolarHBondContact O-CG 3.44Å; D270-M274 PolarHBondContact O-N 2.89Å; D270-Y311 PolarHBondContact N-O 3.17Å
271G94.6Very high97Very high1 Ų131.3 Ų31.31%0.0115%0.149CC..Hα-helixtrans-57.7-27.1-177.200000114.4D248 G269 M275D248-G271 WeakPolarHBondContact OD1-CA 3.45Å; G269-G271 PolarHBondContact O-N 2.88Å; G271-M275 WeakPolarHBondContact O-CB 3.5Å; G271-M275 PolarHBondContact O-N 2.9Å
272D94.5Very high97.1Very high65 Ų6527 Ų2735%0.34812%0.124SC..Hα-helixtrans-73.3-32.3176.3-67.7-90.9000111.8R245 D270 R276R245-D272 IonicContact CZ-OD2 2.95Å; R245-D272 IonicContact NE-OD2 3.66Å; R245-D272 PolarHBondContact NE-OD2 2.93Å; R245-D272 IonicContact NH2-OD2 3.28Å; R245-D272 PolarHBondContact NH2-OD2 3.33Å; D270-D272 PolarHBondContact O-N 3.26Å; D270-D272 VanDerWaalsContact O-N 3.12Å; D270-D272 WeakPolarHBondContact OD1-CB 3.49Å; D270-D272 PolarHBondContact OD1-N 3.21Å; D270-D272 VanDerWaalsContact OD1-N 3.1Å; D272-R276 VanDerWaalsContact O-CG 3.29Å; D272-R276 WeakPolarHBondContact O-CG 3.33Å; D272-R276 PolarHBondContact O-N 3.15Å; D272-R276 PolarHBondContact O-NE 2.67Å
273L94.5Very high97.1Very high1 Ų125.6 Ų25.61%0.00512%0.117CC..Hα-helixtrans-75.6-46.6169.6-78.3169.9000111.5D270 M275 R276 Y277 V304 W310D270-L273 HydrophobicContact CB-CB 4.22Å; D270-L273 HydrophobicContact CB-CD1 4.16Å; D270-L273 HydrophobicContact CB-CG 4.48Å; D270-L273 PolarHBondContact O-N 3.25Å; D270-L273 PolarHBondContact OD1-N 3.08Å; D270-L273 VanDerWaalsContact OD1-N 3.11Å; D270-L273 WeakPolarHBondContact OD2-CD1 3.29Å; L273-M275 VanDerWaalsContact C-N 3.25Å; L273-M275 PolarHBondContact O-N 2.57Å; L273-R276 VanDerWaalsContact CG-NH2 3.3Å; L273-R276 PolarHBondContact O-N 2.71Å; L273-R276 VanDerWaalsContact O-N 3.08Å; L273-Y277 HydrophobicContact CD2-CD2 4.4Å; L273-Y277 HydrophobicContact CD2-CE2 3.97Å; L273-Y277 WeakPolarHBondContact O-CD2 3.39Å; L273-Y277 PolarHBondContact O-N 3.08Å; L273-Y277 VanDerWaalsContact O-N 3.15Å; L273-V304 HydrophobicContact CD2-CG1 3.97Å; L273-W310 HydrophobicContact CB-CE3 4.3Å; L273-W310 HydrophobicContact CD1-CB 3.32Å; L273-W310 HydrophobicContact CD1-CD2 3.59Å; L273-W310 HydrophobicContact CD1-CE3 3.67Å; L273-W310 HydrophobicContact CD1-CG 3.46Å; L273-W310 VanDerWaalsContact CD1-CG 3.46Å
274M95.7Very high97.1Very high0 Ų025.6 Ų25.60%012%0.117CC..Hα-helixtrans-54.9-43.8179.6-62.7-46.6-169.200111.6D248 A267 T268 D270 Y277 L278 L279 W310D248-M274 HydrophobicContact CB-CB 3.6Å; A267-M274 HydrophobicContact CB-CG 4.27Å; A267-M274 HydrophobicContact CB-SD 4.44Å; T268-M274 WeakPolarHBondContact O-CE 3.45Å; D270-M274 WeakPolarHBondContact O-CG 3.44Å; D270-M274 PolarHBondContact O-N 2.89Å; M274-Y277 PolarHBondContact O-N 3.45Å; M274-L278 PolarHBondContact O-N 2.74Å; M274-L279 HydrophobicContact CE-CD1 4.38Å; M274-L279 HydrophobicContact SD-CB 4.41Å; M274-L279 HydrophobicContact SD-CD1 3.28Å; M274-L279 WeakPolarHBondContact SD-CD1 3.4Å; M274-L279 HydrophobicContact SD-CG 4.04Å; M274-W310 HydrophobicContact CE-CZ3 3.84Å; M274-W310 HydrophobicContact SD-CZ3 4.01Å
275M96.2Very high97.1Very high66 Ų6627.9 Ų27.933%0.32513%0.128SC..Hα-helixtrans-65.9-40.9176.6-178.5173.142.700113.3D248 I251 A254 G271 L273 Y277D248-M275 HydrophobicContact CB-CB 4.45Å; I251-M275 HydrophobicContact CG1-SD 4.32Å; A254-M275 HydrophobicContact CB-CB 4.24Å; G271-M275 WeakPolarHBondContact O-CB 3.5Å; G271-M275 PolarHBondContact O-N 2.9Å; L273-M275 VanDerWaalsContact C-N 3.25Å; L273-M275 PolarHBondContact O-N 2.57Å; M275-Y277 PolarHBondContact O-N 2.82Å
276R96.9Very high97.1Very high144 Ų14430.4 Ų30.454%0.54314%0.138SC..Hα-helixtrans-65.6-27179.4-81.9-178.2-74.6159.5-7.6113.7D272 L273D272-R276 VanDerWaalsContact O-CG 3.29Å; D272-R276 WeakPolarHBondContact O-CG 3.33Å; D272-R276 PolarHBondContact O-N 3.15Å; D272-R276 PolarHBondContact O-NE 2.67Å; L273-R276 VanDerWaalsContact CG-NH2 3.3Å; L273-R276 PolarHBondContact O-N 2.71Å; L273-R276 VanDerWaalsContact O-N 3.08Å
277Y97.7Very high97.1Very high56 Ų5631.1 Ų31.122%0.2214%0.141CC..Hα-helixtrans-109.9-5-176.1-71-90.2000113.9L273 M274 M275 L279 Q282 S303 V304 R305L273-Y277 HydrophobicContact CD2-CD2 4.4Å; L273-Y277 HydrophobicContact CD2-CE2 3.97Å; L273-Y277 WeakPolarHBondContact O-CD2 3.39Å; L273-Y277 PolarHBondContact O-N 3.08Å; L273-Y277 VanDerWaalsContact O-N 3.15Å; M274-Y277 PolarHBondContact O-N 3.45Å; M275-Y277 PolarHBondContact O-N 2.82Å; Y277-L279 VanDerWaalsContact C-N 3.32Å; Y277-L279 VanDerWaalsContact CB-CD2 3.43Å; Y277-L279 HydrophobicContact CG-CD2 4.49Å; Y277-L279 PolarHBondContact O-N 3.46Å; Y277-Q282 PolarHBondContact O-NE2 2.71Å; Y277-S303 WeakPolarHBondContact CE1-O 3.24Å; Y277-V304 HydrophobicContact CD1-CG2 4.25Å; Y277-V304 HydrophobicContact CD2-CB 4.33Å; Y277-V304 HydrophobicContact CD2-CG1 3.94Å; Y277-V304 HydrophobicContact CD2-CG2 3.99Å; Y277-V304 HydrophobicContact CE2-CB 4.34Å; Y277-V304 HydrophobicContact CE2-CG1 3.71Å; Y277-V304 HydrophobicContact CE2-CG2 4.49Å; Y277-V304 HydrophobicContact CG-CB 4.47Å; Y277-V304 HydrophobicContact CG-CG2 3.87Å; Y277-R305 WeakPolarHBondContact OH-CA 3.32Å; Y277-R305 WeakPolarHBondContact OH-CB 3.46Å; Y277-R305 PolarHBondContact OH-N 3.08Å; Y277-R305 PolarHBondContact OH-O 3.22Å
278L98.4Very high97.1Very high75 Ų7537.1 Ų37.139%0.39316%0.164SC..THydrogen-bonded Turntrans49.251.4-179.1-59.3178.4000112.4G253 A254 M274 S280 F281 Q282G253-L278 CarbonylContact O-C 3.42Å; G253-L278 VanDerWaalsContact O-CA 3.27Å; G253-L278 WeakPolarHBondContact O-CA 3.33Å; A254-L278 HydrophobicContact CB-CD2 4.28Å; M274-L278 PolarHBondContact O-N 2.74Å; L278-S280 PolarHBondContact O-N 3Å; L278-F281 HydrophobicContact CB-CB 4.19Å; L278-F281 WeakPolarHBondContact O-CB 3.27Å; L278-F281 PolarHBondContact O-N 3.48Å; L278-Q282 PolarHBondContact O-N 3.08Å
279L98.3Very high97.2Very high0 Ų043.3 Ų43.30%019%0.193CC..Hα-helixtrans-64.4-37.3-167.2-64.6-165.9000113.7M274 Y277 F281 Q282 V283 A300 L301 V304 W310 L314M274-L279 HydrophobicContact CE-CD1 4.38Å; M274-L279 HydrophobicContact SD-CB 4.41Å; M274-L279 HydrophobicContact SD-CD1 3.28Å; M274-L279 WeakPolarHBondContact SD-CD1 3.4Å; M274-L279 HydrophobicContact SD-CG 4.04Å; Y277-L279 VanDerWaalsContact C-N 3.32Å; Y277-L279 VanDerWaalsContact CB-CD2 3.43Å; Y277-L279 HydrophobicContact CG-CD2 4.49Å; Y277-L279 PolarHBondContact O-N 3.46Å; L279-F281 VanDerWaalsContact C-N 3.35Å; L279-F281 PolarHBondContact O-N 3.24Å; L279-Q282 PolarHBondContact O-N 2.75Å; L279-V283 WeakPolarHBondContact O-CG2 3.38Å; L279-V283 PolarHBondContact O-N 3.13Å; L279-A300 HydrophobicContact CD2-CB 4.41Å; L279-A300 WeakPolarHBondContact CD2-O 3.4Å; L279-L301 HydrophobicContact CD1-CD2 3.93Å; L279-V304 HydrophobicContact CD1-CG2 3.84Å; L279-V304 HydrophobicContact CD2-CG2 3.83Å; L279-V304 HydrophobicContact CG-CG2 4.36Å; L279-W310 HydrophobicContact CD1-CH2 4.06Å; L279-L314 HydrophobicContact CB-CD1 3.97Å; L279-L314 HydrophobicContact CB-CD2 3.85Å; L279-L314 HydrophobicContact CB-CG 4.49Å; L279-L314 HydrophobicContact CD1-CD1 4.26Å
280S98.8Very high97.4Very high0 Ų046.4 Ų46.40%023%0.225CC..Hα-helixtrans-64.9-40.1176.9-62.30000111.8G253 A254 G255 L278 V283 V284G253-S280 PolarHBondContact O-N 3.48Å; A254-S280 VanDerWaalsContact O-CB 3.31Å; A254-S280 WeakPolarHBondContact O-CB 3.47Å; A254-S280 PolarHBondContact O-OG 3.49Å; G255-S280 PolarHBondContact O-OG 2.66Å; L278-S280 PolarHBondContact O-N 3Å; S280-V283 PolarHBondContact O-N 2.94Å; S280-V284 WeakPolarHBondContact O-CG2 3.26Å; S280-V284 PolarHBondContact O-N 3.24Å; S280-V284 VanDerWaalsContact O-N 3.16Å
281F98.8Very high97.6Very high75 Ų7547.3 Ų47.333%0.32923%0.229SC..Hα-helixtrans-61.5-47.5173.5175.4-100.8000111.7G253 Y257 L278 L279 V283 V284 E285G253-F281 PolarHBondContact O-N 3.4Å; Y257-F281 AromaticContact CD1-CD2 3.85Å; Y257-F281 HydrophobicContact CD1-CD2 3.85Å; Y257-F281 AromaticContact CE1-CD2 3.51Å; Y257-F281 HydrophobicContact CE1-CD2 3.51Å; Y257-F281 AromaticContact CE1-CE2 3.96Å; Y257-F281 HydrophobicContact CE1-CE2 3.96Å; Y257-F281 HydrophobicContact CE2-CD2 4.29Å; Y257-F281 HydrophobicContact CG-CB 4.46Å; Y257-F281 HydrophobicContact CG-CD2 4.37Å; Y257-F281 AromaticContact CZ-CD2 3.74Å; L278-F281 HydrophobicContact CB-CB 4.19Å; L278-F281 WeakPolarHBondContact O-CB 3.27Å; L278-F281 PolarHBondContact O-N 3.48Å; L279-F281 VanDerWaalsContact C-N 3.35Å; L279-F281 PolarHBondContact O-N 3.24Å; F281-V283 VanDerWaalsContact C-N 3.3Å; F281-V283 PolarHBondContact O-N 3.04Å; F281-V284 PolarHBondContact O-N 2.75Å; F281-E285 HydrophobicContact CD1-CG 4.32Å; F281-E285 HydrophobicContact CD2-CG 4.47Å; F281-E285 HydrophobicContact CE1-CG 3.79Å; F281-E285 HydrophobicContact CE2-CG 3.95Å; F281-E285 HydrophobicContact CZ-CG 3.58Å; F281-E285 PolarHBondContact O-N 3.01Å
282Q98.7Very high97.8Very high43 Ų4348.9 Ų48.920%0.20125%0.246CC..Hα-helixtrans-57.4-43177.9-72.6-166.253.900112.3Y277 L278 L279 E285 Y286 A300 S303Y277-Q282 PolarHBondContact O-NE2 2.71Å; L278-Q282 PolarHBondContact O-N 3.08Å; L279-Q282 PolarHBondContact O-N 2.75Å; Q282-E285 PolarHBondContact O-N 2.85Å; Q282-Y286 HydrophobicContact CB-CE2 4.38Å; Q282-Y286 WeakPolarHBondContact O-CD2 3.37Å; Q282-Y286 PolarHBondContact O-N 3.08Å; Q282-A300 HydrophobicContact CB-CB 4.14Å; Q282-S303 PolarHBondContact NE2-OG 3.03Å; Q282-S303 VanDerWaalsContact NE2-OG 3.1Å; Q282-S303 PolarHBondContact OE1-OG 2.71Å
283V98.9Very high98Very high0 Ų046.2 Ų46.20%023%0.232CC..Hα-helixtrans-59-49.5176.6172.20000110.7A265 L279 S280 F281 E285 Y286 L287 A296 A300 L314 A316A265-V283 HydrophobicContact CB-CB 3.64Å; A265-V283 HydrophobicContact CB-CG1 3.53Å; A265-V283 HydrophobicContact CB-CG2 4.42Å; L279-V283 WeakPolarHBondContact O-CG2 3.38Å; L279-V283 PolarHBondContact O-N 3.13Å; S280-V283 PolarHBondContact O-N 2.94Å; F281-V283 VanDerWaalsContact C-N 3.3Å; F281-V283 PolarHBondContact O-N 3.04Å; V283-E285 VanDerWaalsContact C-N 3.27Å; V283-E285 PolarHBondContact O-N 3.07Å; V283-Y286 WeakPolarHBondContact O-CB 3.46Å; V283-Y286 PolarHBondContact O-N 3.33Å; V283-Y286 VanDerWaalsContact O-N 3.07Å; V283-L287 HydrophobicContact CG1-CD1 4.47Å; V283-L287 HydrophobicContact CG1-CG 4.41Å; V283-L287 WeakPolarHBondContact O-CG 3.3Å; V283-L287 PolarHBondContact O-N 3.36Å; V283-A296 HydrophobicContact CG1-CB 4.04Å; V283-A300 HydrophobicContact CG2-CB 3.55Å; V283-L314 HydrophobicContact CG2-CD1 3.74Å; V283-A316 HydrophobicContact CG1-CB 3.7Å
284V98.9Very high98.2Very high0 Ų050.6 Ų50.60%026%0.255CS..Hα-helixtrans-61.1-36.9179.3174.70000111.7Y257 V259 I262 A265 S280 F281 L287 R288Y257-V284 HydrophobicContact CD1-CB 4.05Å; Y257-V284 HydrophobicContact CD1-CG1 4.14Å; Y257-V284 HydrophobicContact CD1-CG2 4.1Å; V259-V284 HydrophobicContact CB-CG1 4.41Å; V259-V284 HydrophobicContact CG2-CG1 4.01Å; I262-V284 HydrophobicContact CG2-CG1 4.15Å; A265-V284 HydrophobicContact CB-CG2 4.08Å; S280-V284 WeakPolarHBondContact O-CG2 3.26Å; S280-V284 PolarHBondContact O-N 3.24Å; S280-V284 VanDerWaalsContact O-N 3.16Å; F281-V284 PolarHBondContact O-N 2.75Å; V284-L287 WeakPolarHBondContact O-CB 3.37Å; V284-L287 PolarHBondContact O-N 2.74Å; V284-R288 PolarHBondContact O-N 3.09Å
285E98.8Very high98.3Very high49 Ų4953.4 Ų53.423%0.22927%0.268CS..Hα-helixtrans-70.4-29.2175.2-70.3-55.5117.700113.5F281 Q282 V283 R288 Q289F281-E285 HydrophobicContact CD1-CG 4.32Å; F281-E285 HydrophobicContact CD2-CG 4.47Å; F281-E285 HydrophobicContact CE1-CG 3.79Å; F281-E285 HydrophobicContact CE2-CG 3.95Å; F281-E285 HydrophobicContact CZ-CG 3.58Å; F281-E285 PolarHBondContact O-N 3.01Å; Q282-E285 PolarHBondContact O-N 2.85Å; V283-E285 VanDerWaalsContact C-N 3.27Å; V283-E285 PolarHBondContact O-N 3.07Å; E285-R288 IonicContact OE1-CZ 3.9Å; E285-R288 VanDerWaalsContact OE1-CZ 3.3Å; E285-R288 IonicContact OE1-NE 3.58Å; E285-R288 PolarHBondContact OE1-NE 3.35Å; E285-R288 IonicContact OE1-NH2 3.33Å; E285-R288 PolarHBondContact OE1-NH2 3Å; E285-R288 IonicContact OE2-NE 2.64Å; E285-R288 PolarHBondContact OE2-NE 2.89Å; E285-R288 VanDerWaalsContact OE2-NE 3.17Å; E285-Q289 WeakPolarHBondContact O-CG 3.41Å; E285-Q289 PolarHBondContact O-N 2.93Å; E285-Q289 PolarHBondContact O-NE2 3.11Å
286Y98.8Very high98.4Very high53 Ų5350.3 Ų50.321%0.20825%0.253CS..Hα-helixtrans-70.3-41.1168.2-69.5-46.3000111.9Q282 V283 R288 Q289 G290 I291 R299 A300Q282-Y286 HydrophobicContact CB-CE2 4.38Å; Q282-Y286 WeakPolarHBondContact O-CD2 3.37Å; Q282-Y286 PolarHBondContact O-N 3.08Å; V283-Y286 WeakPolarHBondContact O-CB 3.46Å; V283-Y286 PolarHBondContact O-N 3.33Å; V283-Y286 VanDerWaalsContact O-N 3.07Å; Y286-R288 VanDerWaalsContact C-N 3.28Å; Y286-R288 PolarHBondContact O-N 3.17Å; Y286-Q289 WeakPolarHBondContact O-CB 3.46Å; Y286-Q289 PolarHBondContact O-N 2.91Å; Y286-G290 PolarHBondContact O-N 3Å; Y286-I291 HydrophobicContact CD1-CD1 3.59Å; Y286-I291 HydrophobicContact CE1-CD1 4.5Å; Y286-I291 HydrophobicContact CG-CD1 4.06Å; Y286-I291 WeakPolarHBondContact O-CB 3.18Å; Y286-I291 PolarHBondContact O-N 3.42Å; Y286-I291 VanDerWaalsContact O-N 3.14Å; Y286-R299 HydrophobicContact CD2-CB 4.05Å; Y286-R299 HydrophobicContact CE2-CB 3.56Å; Y286-A300 HydrophobicContact CE2-CB 4.37Å
287L98.8Very high98.5Very high15 Ų1543.4 Ų43.48%0.07923%0.227CC..Hα-helixtrans-59.3-40.9173.8-62.7-177.6000111.1I262 V283 V284 Q289 G290 I291 P293 A296 A316 T318I262-L287 HydrophobicContact CG2-CB 4.04Å; V283-L287 HydrophobicContact CG1-CD1 4.47Å; V283-L287 HydrophobicContact CG1-CG 4.41Å; V283-L287 WeakPolarHBondContact O-CG 3.3Å; V283-L287 PolarHBondContact O-N 3.36Å; V284-L287 WeakPolarHBondContact O-CB 3.37Å; V284-L287 PolarHBondContact O-N 2.74Å; L287-Q289 PolarHBondContact O-N 2.8Å; L287-G290 PolarHBondContact O-N 3.44Å; L287-I291 WeakPolarHBondContact CD2-O 3.31Å; L287-P293 HydrophobicContact CD2-CG 4.24Å; L287-A296 HydrophobicContact CD2-CB 3.89Å; L287-A296 HydrophobicContact CG-CB 4.41Å; L287-A316 HydrophobicContact CD1-CB 4.42Å; L287-T318 HydrophobicContact CD1-CG2 4.49Å; L287-T318 HydrophobicContact CD2-CG2 4.05Å
288R98.4Very high98.4Very high125 Ų12544.3 Ų44.347%0.47223%0.23SC..Hα-helixtrans-56.7-30.5174.8-171.2-173.5-58.4-93.5-0.9112.7I262 V284 E285 Y286 G290I262-R288 HydrophobicContact CD1-CB 4.19Å; I262-R288 HydrophobicContact CD1-CG 3.87Å; I262-R288 HydrophobicContact CG2-CB 4Å; V284-R288 PolarHBondContact O-N 3.09Å; E285-R288 IonicContact OE1-CZ 3.9Å; E285-R288 VanDerWaalsContact OE1-CZ 3.3Å; E285-R288 IonicContact OE1-NE 3.58Å; E285-R288 PolarHBondContact OE1-NE 3.35Å; E285-R288 IonicContact OE1-NH2 3.33Å; E285-R288 PolarHBondContact OE1-NH2 3Å; E285-R288 IonicContact OE2-NE 2.64Å; E285-R288 PolarHBondContact OE2-NE 2.89Å; E285-R288 VanDerWaalsContact OE2-NE 3.17Å; Y286-R288 VanDerWaalsContact C-N 3.28Å; Y286-R288 PolarHBondContact O-N 3.17Å; R288-G290 VanDerWaalsContact C-N 3.28Å
289Q98.5Very high98.4Very high131 Ų13145.4 Ų45.461%0.61223%0.229SC*.THydrogen-bonded Turntrans-84.83.3177.3-64.9166.851.200113.3E285 Y286 L287 I291E285-Q289 WeakPolarHBondContact O-CG 3.41Å; E285-Q289 PolarHBondContact O-N 2.93Å; E285-Q289 PolarHBondContact O-NE2 3.11Å; Y286-Q289 WeakPolarHBondContact O-CB 3.46Å; Y286-Q289 PolarHBondContact O-N 2.91Å; L287-Q289 PolarHBondContact O-N 2.8Å; Q289-I291 HydrophobicContact CB-CD1 4.35Å; Q289-I291 HydrophobicContact CB-CG1 4.45Å
290G97.9Very high98.3Very high69 Ų6945.4 Ų45.471%0.71123%0.229SC*.THydrogen-bonded Turntrans78.915.6-177.600000114.2Y286 L287 R288Y286-G290 PolarHBondContact O-N 3Å; L287-G290 PolarHBondContact O-N 3.44Å; R288-G290 VanDerWaalsContact C-N 3.28Å
291I98.5Very high98.2Very high26 Ų2645.6 Ų45.613%0.13323%0.23CC..  trans-77.7130174.3-62.4165.9000108.5Y286 L287 Q289 E295 A296Y286-I291 HydrophobicContact CD1-CD1 3.59Å; Y286-I291 HydrophobicContact CE1-CD1 4.5Å; Y286-I291 HydrophobicContact CG-CD1 4.06Å; Y286-I291 WeakPolarHBondContact O-CB 3.18Å; Y286-I291 PolarHBondContact O-N 3.42Å; Y286-I291 VanDerWaalsContact O-N 3.14Å; L287-I291 WeakPolarHBondContact CD2-O 3.31Å; Q289-I291 HydrophobicContact CB-CD1 4.35Å; Q289-I291 HydrophobicContact CB-CG1 4.45Å; I291-E295 HydrophobicContact CG2-CB 3.74Å; I291-E295 HydrophobicContact CG2-CG 3.46Å; I291-E295 VanDerWaalsContact CG2-CG 3.46Å; I291-A296 HydrophobicContact CG2-CB 4.2Å
292G98.4Very high98Very high34 Ų3444.7 Ų44.735%0.35123%0.227SC..  trans-63.2153.2-178.600000113.6N294 E295 A296G292-N294 PolarHBondContact O-N 2.97Å; G292-E295 PolarHBondContact O-N 3.27Å; G292-E295 VanDerWaalsContact O-N 3.08Å; G292-A296 PolarHBondContact O-N 3.15Å
293P98.6Very high97.8Very high9 Ų944.4 Ų44.46%0.05823%0.229CC..Hα-helixtrans-50.3-47.9-172.9-34.539.4000116.5L287 E295 A296 C297 A316 T318 E322 G324L287-P293 HydrophobicContact CD2-CG 4.24Å; P293-E295 VanDerWaalsContact C-N 3.34Å; P293-E295 PolarHBondContact O-N 3.24Å; P293-A296 PolarHBondContact O-N 2.92Å; P293-C297 PolarHBondContact O-N 3.29Å; P293-C297 PolarHBondContact O-SG 3.38Å; P293-C297 VanDerWaalsContact O-SG 3.35Å; P293-A316 HydrophobicContact CB-CB 3.96Å; P293-T318 HydrophobicContact CG-CG2 3.64Å; P293-E322 HydrophobicContact CG-CB 4.06Å; P293-G324 VanDerWaalsContact CB-N 3.3Å
294N98.2Very high97.6Very high93 Ų9345.1 Ų45.150%0.49723%0.234SC..Hα-helixtrans-61.4-44.6179.8-67-39.3000111.6G292 R298 G324 S325G292-N294 PolarHBondContact O-N 2.97Å; N294-R298 WeakPolarHBondContact O-CB 3.27Å; N294-R298 PolarHBondContact O-N 2.92Å; N294-G324 WeakPolarHBondContact OD1-CA 3.45Å; N294-S325 PolarHBondContact OD1-N 3.16Å; N294-S325 PolarHBondContact OD1-O 3.24Å
295E97.8Very high97.2Very high59 Ų5955.4 Ų55.428%0.27627%0.273SS..Hα-helixtrans-70.6-38.2-178.7177.163.9-176.700111.5I291 G292 P293 R298 R299I291-E295 HydrophobicContact CG2-CB 3.74Å; I291-E295 HydrophobicContact CG2-CG 3.46Å; I291-E295 VanDerWaalsContact CG2-CG 3.46Å; G292-E295 PolarHBondContact O-N 3.27Å; G292-E295 VanDerWaalsContact O-N 3.08Å; P293-E295 VanDerWaalsContact C-N 3.34Å; P293-E295 PolarHBondContact O-N 3.24Å; E295-R298 PolarHBondContact O-N 3.42Å; E295-R298 IonicContact OE1-CZ 2.66Å; E295-R298 IonicContact OE1-NE 3.4Å; E295-R298 IonicContact OE1-NH2 2.69Å; E295-R298 PolarHBondContact OE1-NH2 2.88Å; E295-R298 IonicContact OE2-CZ 3.75Å; E295-R298 IonicContact OE2-NE 3.66Å; E295-R298 PolarHBondContact OE2-NE 2.61Å; E295-R298 IonicContact OE2-NH2 2.94Å; E295-R298 PolarHBondContact OE2-NH2 3.05Å; E295-R299 WeakPolarHBondContact O-CB 3.44Å; E295-R299 WeakPolarHBondContact O-CG 3.34Å; E295-R299 PolarHBondContact O-N 3.27Å; E295-R299 IonicContact OE1-CZ 2.93Å; E295-R299 VanDerWaalsContact OE1-CZ 3.28Å; E295-R299 IonicContact OE1-NE 3.18Å; E295-R299 PolarHBondContact OE1-NE 3.03Å; E295-R299 IonicContact OE1-NH2 2.67Å; E295-R299 PolarHBondContact OE1-NH2 3.37Å
296A98.6Very high96.7Very high0 Ų054.8 Ų54.80%027%0.274CS..Hα-helixtrans-60.4-48.6174.700000111.4V283 L287 I291 G292 P293 R298 R299 A300V283-A296 HydrophobicContact CG1-CB 4.04Å; L287-A296 HydrophobicContact CD2-CB 3.89Å; L287-A296 HydrophobicContact CG-CB 4.41Å; I291-A296 HydrophobicContact CG2-CB 4.2Å; G292-A296 PolarHBondContact O-N 3.15Å; P293-A296 PolarHBondContact O-N 2.92Å; A296-R298 PolarHBondContact O-N 2.64Å; A296-R299 PolarHBondContact O-N 3Å; A296-A300 PolarHBondContact O-N 3.01Å; A296-A300 VanDerWaalsContact O-N 3.09Å
297C98.4Very high95.9Very high0 Ų058.3 Ų58.30%030%0.303CS..Hα-helixtrans-59.8-45.9174.5-68.50000112P293 A300 L301 L314 A316 A326P293-C297 PolarHBondContact O-N 3.29Å; P293-C297 PolarHBondContact O-SG 3.38Å; P293-C297 VanDerWaalsContact O-SG 3.35Å; C297-A300 PolarHBondContact O-N 3.38Å; C297-L301 WeakPolarHBondContact O-CG 3.47Å; C297-L301 PolarHBondContact O-N 3.21Å; C297-L301 VanDerWaalsContact O-N 3.07Å; C297-L314 HydrophobicContact CB-CB 3.97Å; C297-A316 VanDerWaalsContact SG-CB 3.58Å; C297-A326 HydrophobicContact CB-CB 3.62Å
298R97.1Very high95Very high74 Ų7460.1 Ų60.128%0.27931%0.31SS..Hα-helixtrans-60.4-47.6-179.7-169.5-171.267.870.210.7111.7N294 E295 A296 A300 L301 Q302 A326N294-R298 WeakPolarHBondContact O-CB 3.27Å; N294-R298 PolarHBondContact O-N 2.92Å; E295-R298 PolarHBondContact O-N 3.42Å; E295-R298 IonicContact OE1-CZ 2.66Å; E295-R298 IonicContact OE1-NE 3.4Å; E295-R298 IonicContact OE1-NH2 2.69Å; E295-R298 PolarHBondContact OE1-NH2 2.88Å; E295-R298 IonicContact OE2-CZ 3.75Å; E295-R298 IonicContact OE2-NE 3.66Å; E295-R298 PolarHBondContact OE2-NE 2.61Å; E295-R298 IonicContact OE2-NH2 2.94Å; E295-R298 PolarHBondContact OE2-NH2 3.05Å; A296-R298 PolarHBondContact O-N 2.64Å; R298-A300 PolarHBondContact O-N 3.17Å; R298-L301 PolarHBondContact O-N 3.02Å; R298-Q302 WeakPolarHBondContact O-CG 3.22Å; R298-Q302 PolarHBondContact O-N 3.32Å; R298-A326 HydrophobicContact CB-CB 4.07Å
299R96.8Very high94.5Very high98 Ų9859.4 Ų59.437%0.3731%0.311SS..Hα-helixtrans-61.9-42177.9-72.9-176.7-171.6-1624112.6Y286 E295 A296 Q302 S303Y286-R299 HydrophobicContact CD2-CB 4.05Å; Y286-R299 HydrophobicContact CE2-CB 3.56Å; E295-R299 WeakPolarHBondContact O-CB 3.44Å; E295-R299 WeakPolarHBondContact O-CG 3.34Å; E295-R299 PolarHBondContact O-N 3.27Å; E295-R299 IonicContact OE1-CZ 2.93Å; E295-R299 VanDerWaalsContact OE1-CZ 3.28Å; E295-R299 IonicContact OE1-NE 3.18Å; E295-R299 PolarHBondContact OE1-NE 3.03Å; E295-R299 IonicContact OE1-NH2 2.67Å; E295-R299 PolarHBondContact OE1-NH2 3.37Å; A296-R299 PolarHBondContact O-N 3Å; R299-Q302 WeakPolarHBondContact O-CB 3.42Å; R299-Q302 PolarHBondContact O-N 3.41Å; R299-S303 PolarHBondContact O-N 3.22Å; R299-S303 VanDerWaalsContact O-N 3.13Å
300A97.5Very high94.1Very high0 Ų053.3 Ų53.30%028%0.282CS..Hα-helixtrans-61.5-45.8177.400000111.3L279 Q282 V283 Y286 A296 C297 R298 Q302 S303 L314L279-A300 HydrophobicContact CD2-CB 4.41Å; L279-A300 WeakPolarHBondContact CD2-O 3.4Å; Q282-A300 HydrophobicContact CB-CB 4.14Å; V283-A300 HydrophobicContact CG2-CB 3.55Å; Y286-A300 HydrophobicContact CE2-CB 4.37Å; A296-A300 PolarHBondContact O-N 3.01Å; A296-A300 VanDerWaalsContact O-N 3.09Å; C297-A300 PolarHBondContact O-N 3.38Å; R298-A300 PolarHBondContact O-N 3.17Å; A300-Q302 VanDerWaalsContact C-N 3.34Å; A300-Q302 PolarHBondContact O-N 3.46Å; A300-S303 WeakPolarHBondContact O-CB 3.41Å; A300-S303 PolarHBondContact O-N 3.45Å; A300-S303 VanDerWaalsContact O-N 3.16Å; A300-S303 PolarHBondContact O-OG 3.14Å; A300-L314 HydrophobicContact CB-CD1 3.71Å
301L96.4Very high93.8Very high4 Ų451.8 Ų51.82%0.02126%0.255CS..Hα-helixtrans-63.3-38.3176.1-65.8169.6000112.4L279 C297 R298 S303 V304 W310 L314 A326 V328L279-L301 HydrophobicContact CD1-CD2 3.93Å; C297-L301 WeakPolarHBondContact O-CG 3.47Å; C297-L301 PolarHBondContact O-N 3.21Å; C297-L301 VanDerWaalsContact O-N 3.07Å; R298-L301 PolarHBondContact O-N 3.02Å; L301-S303 PolarHBondContact O-N 3.37Å; L301-V304 WeakPolarHBondContact O-CB 3.48Å; L301-V304 PolarHBondContact O-N 3.32Å; L301-W310 HydrophobicContact CD2-CH2 3.61Å; L301-W310 HydrophobicContact CD2-CZ2 4.35Å; L301-W310 HydrophobicContact CD2-CZ3 4.41Å; L301-L314 HydrophobicContact CD2-CD1 3.83Å; L301-L314 HydrophobicContact CD2-CG 4.1Å; L301-L314 HydrophobicContact CG-CD1 3.76Å; L301-L314 HydrophobicContact CG-CG 4.35Å; L301-A326 HydrophobicContact CD1-CB 3.72Å; L301-A326 WeakPolarHBondContact CD1-O 3.33Å; L301-V328 HydrophobicContact CB-CG1 4.04Å; L301-V328 HydrophobicContact CD1-CG1 4.19Å; L301-V328 HydrophobicContact CD2-CG2 4.31Å
302Q94.2Very high93.6Very high56 Ų5650.5 Ų50.526%0.26225%0.248SC..Hα-helixtrans-62.9-26174.8-77.9-174.5-38.600113.9R298 R299 A300 V304 L359R298-Q302 WeakPolarHBondContact O-CG 3.22Å; R298-Q302 PolarHBondContact O-N 3.32Å; R299-Q302 WeakPolarHBondContact O-CB 3.42Å; R299-Q302 PolarHBondContact O-N 3.41Å; A300-Q302 VanDerWaalsContact C-N 3.34Å; A300-Q302 PolarHBondContact O-N 3.46Å; Q302-V304 PolarHBondContact O-N 3.14Å; Q302-L359 HydrophobicContact CG-CB 3.93Å; Q302-L359 HydrophobicContact CG-CD2 3.3Å; Q302-L359 HydrophobicContact CG-CG 4.06Å
303S94.4Very high93.5Very high37 Ų3748.9 Ų48.926%0.25923%0.232SC..THydrogen-bonded Turntrans-65.9-19.5178.479.70000113.1Y277 Q282 R299 A300 L301 R305Y277-S303 WeakPolarHBondContact CE1-O 3.24Å; Q282-S303 PolarHBondContact NE2-OG 3.03Å; Q282-S303 VanDerWaalsContact NE2-OG 3.1Å; Q282-S303 PolarHBondContact OE1-OG 2.71Å; R299-S303 PolarHBondContact O-N 3.22Å; R299-S303 VanDerWaalsContact O-N 3.13Å; A300-S303 WeakPolarHBondContact O-CB 3.41Å; A300-S303 PolarHBondContact O-N 3.45Å; A300-S303 VanDerWaalsContact O-N 3.16Å; A300-S303 PolarHBondContact O-OG 3.14Å; L301-S303 PolarHBondContact O-N 3.37Å; S303-R305 PolarHBondContact O-N 3.4Å
304V94.1Very high93.5Very high15 Ų1548.5 Ų48.59%0.09123%0.229CC..  trans-76.6111-172.8179.90000111.3L273 Y277 L279 L301 Q302 S306 W310L273-V304 HydrophobicContact CD2-CG1 3.97Å; Y277-V304 HydrophobicContact CD1-CG2 4.25Å; Y277-V304 HydrophobicContact CD2-CB 4.33Å; Y277-V304 HydrophobicContact CD2-CG1 3.94Å; Y277-V304 HydrophobicContact CD2-CG2 3.99Å; Y277-V304 HydrophobicContact CE2-CB 4.34Å; Y277-V304 HydrophobicContact CE2-CG1 3.71Å; Y277-V304 HydrophobicContact CE2-CG2 4.49Å; Y277-V304 HydrophobicContact CG-CB 4.47Å; Y277-V304 HydrophobicContact CG-CG2 3.87Å; L279-V304 HydrophobicContact CD1-CG2 3.84Å; L279-V304 HydrophobicContact CD2-CG2 3.83Å; L279-V304 HydrophobicContact CG-CG2 4.36Å; L301-V304 WeakPolarHBondContact O-CB 3.48Å; L301-V304 PolarHBondContact O-N 3.32Å; Q302-V304 PolarHBondContact O-N 3.14Å; V304-S306 PolarHBondContact O-N 2.95Å; V304-W310 HydrophobicContact CB-CH2 4.1Å; V304-W310 HydrophobicContact CB-CZ2 3.44Å; V304-W310 VanDerWaalsContact CB-CZ2 3.44Å; V304-W310 HydrophobicContact CG1-CD2 4.28Å; V304-W310 HydrophobicContact CG1-CH2 4.17Å; V304-W310 HydrophobicContact CG1-CZ2 3.56Å; V304-W310 HydrophobicContact CG2-CH2 3.71Å; V304-W310 HydrophobicContact CG2-CZ2 3.59Å
305R91.9Very high93.5Very high217 Ų21744 Ų4482%0.81921%0.205SC*.  trans-88.6101.5169.9-56.8179.7-177.5-179.7-0.1109.7Y277 S303Y277-R305 WeakPolarHBondContact OH-CA 3.32Å; Y277-R305 WeakPolarHBondContact OH-CB 3.46Å; Y277-R305 PolarHBondContact OH-N 3.08Å; Y277-R305 PolarHBondContact OH-O 3.22Å; S303-R305 PolarHBondContact O-N 3.4Å
306S87.1Confident93.6Very high36 Ų3641.2 Ų41.225%0.25219%0.192SC..  trans-121.1128.5173.7179.50000109.9V304 K308V304-S306 PolarHBondContact O-N 2.95Å; S306-K308 WeakPolarHBondContact CB-O 3.46Å; S306-K308 PolarHBondContact O-N 3.33Å; S306-K308 VanDerWaalsContact O-N 3.1Å; S306-K308 PolarHBondContact OG-N 3.01Å; S306-K308 PolarHBondContact OG-O 2.94Å
307P82.2Confident93.6Very high126 Ų12641.2 Ų41.282%0.81819%0.192SC*.SBendtrans-69.5-4.2175.230.7-35.7000112.9
308K80.8Confident93.6Very high54 Ų5441.6 Ų41.624%0.23519%0.194CC..SBendtrans-135.1155.4-176.3-75.1-178.7-79144.70111.7R206 N208 S306 W310R206-K308 WeakPolarHBondContact O-CD 3.21Å; R206-K308 WeakPolarHBondContact O-CE 3.29Å; R206-K308 PolarHBondContact O-NZ 2.75Å; N208-K308 HydrophobicContact CB-CB 4.37Å; N208-K308 HydrophobicContact CB-CD 4.35Å; N208-K308 PolarHBondContact OD1-NZ 3.43Å; S306-K308 WeakPolarHBondContact CB-O 3.46Å; S306-K308 PolarHBondContact O-N 3.33Å; S306-K308 VanDerWaalsContact O-N 3.1Å; S306-K308 PolarHBondContact OG-N 3.01Å; S306-K308 PolarHBondContact OG-O 2.94Å; K308-W310 PolarHBondContact O-N 3.16Å
309K86.5Confident93.6Very high110 Ų11039 Ų3948%0.47819%0.188SC..  trans-51.5128167.7-175.7177.3-175.2-1710109.5N208 Y311 G329 L356N208-K309 PolarHBondContact ND2-O 3.37Å; K309-Y311 WeakPolarHBondContact CE-OH 3.48Å; K309-Y311 PolarHBondContact NZ-OH 3.17Å; K309-G329 VanDerWaalsContact CE-O 3.27Å; K309-G329 WeakPolarHBondContact CE-O 3.05Å; K309-G329 PolarHBondContact NZ-O 3Å; K309-L356 HydrophobicContact CB-CD1 4.11Å; K309-L356 HydrophobicContact CG-CD1 3.83Å
310W90.4Very high93.5Very high3 Ų339.5 Ų39.51%0.01119%0.194CC..  trans-133.7164.2177.570.7-77.9000109.5L273 M274 L279 L301 V304 K308 V328 G329L273-W310 HydrophobicContact CB-CE3 4.3Å; L273-W310 HydrophobicContact CD1-CB 3.32Å; L273-W310 HydrophobicContact CD1-CD2 3.59Å; L273-W310 HydrophobicContact CD1-CE3 3.67Å; L273-W310 HydrophobicContact CD1-CG 3.46Å; L273-W310 VanDerWaalsContact CD1-CG 3.46Å; M274-W310 HydrophobicContact CE-CZ3 3.84Å; M274-W310 HydrophobicContact SD-CZ3 4.01Å; L279-W310 HydrophobicContact CD1-CH2 4.06Å; L301-W310 HydrophobicContact CD2-CH2 3.61Å; L301-W310 HydrophobicContact CD2-CZ2 4.35Å; L301-W310 HydrophobicContact CD2-CZ3 4.41Å; V304-W310 HydrophobicContact CB-CH2 4.1Å; V304-W310 HydrophobicContact CB-CZ2 3.44Å; V304-W310 VanDerWaalsContact CB-CZ2 3.44Å; V304-W310 HydrophobicContact CG1-CD2 4.28Å; V304-W310 HydrophobicContact CG1-CH2 4.17Å; V304-W310 HydrophobicContact CG1-CZ2 3.56Å; V304-W310 HydrophobicContact CG2-CH2 3.71Å; V304-W310 HydrophobicContact CG2-CZ2 3.59Å; K308-W310 PolarHBondContact O-N 3.16Å; W310-V328 HydrophobicContact CD2-CG2 3.98Å; W310-V328 HydrophobicContact CE3-CG2 4.1Å; W310-V328 HydrophobicContact CH2-CG2 3.67Å; W310-V328 HydrophobicContact CZ2-CG2 3.51Å; W310-V328 HydrophobicContact CZ3-CG2 3.96Å; W310-G329 WeakPolarHBondContact O-CA 3.34Å
311Y91.8Very high93.4Very high36 Ų3639.8 Ų39.814%0.14120%0.197CC..  trans-122.1133.7-174-63-91.2000109L210 V212 H215 D270 K309 G329 F330L210-Y311 VanDerWaalsContact O-CE2 3.32Å; L210-Y311 WeakPolarHBondContact O-CE2 3.39Å; V212-Y311 HydrophobicContact CG2-CD1 4.11Å; V212-Y311 HydrophobicContact CG2-CE1 3.59Å; H215-Y311 WeakPolarHBondContact NE2-CB 3.38Å; H215-Y311 AromaticContact NE2-CG 3.91Å; D270-Y311 PolarHBondContact N-O 3.17Å; K309-Y311 WeakPolarHBondContact CE-OH 3.48Å; K309-Y311 PolarHBondContact NZ-OH 3.17Å; Y311-G329 VanDerWaalsContact CD1-C 3.41Å; Y311-G329 VanDerWaalsContact CE1-C 3.47Å; Y311-G329 WeakPolarHBondContact CE1-O 3.4Å; Y311-F330 AromaticContact CD1-CD1 3.84Å; Y311-F330 HydrophobicContact CD1-CD1 3.84Å; Y311-F330 AromaticContact CD1-CE1 3.75Å; Y311-F330 HydrophobicContact CD1-CE1 3.75Å; Y311-F330 HydrophobicContact CD1-CG 4.39Å; Y311-F330 HydrophobicContact CD1-CZ 4.28Å; Y311-F330 HydrophobicContact CG-CE1 4.23Å; Y311-F330 HydrophobicContact CG-CZ 4.45Å
312G94.7Very high93.5Very high0 Ų045 Ų450%022%0.221CC..EExtended strand (participates in β ladder)trans-171.6144.9-17700000112.8T268 C327 V328T268-G312 CarbonylContact O-C 3.57Å; T268-G312 WeakPolarHBondContact O-CA 3.38Å; G312-C327 CarbonylContact O-C 3.57Å; G312-C327 VanDerWaalsContact O-CA 3.25Å; G312-C327 WeakPolarHBondContact O-CA 3.35Å; G312-V328 PolarHBondContact N-O 3.45Å; G312-V328 VanDerWaalsContact N-O 3.16Å; G312-V328 PolarHBondContact O-N 3.31Å
313A96.8Very high93.7Very high0 Ų044.8 Ų44.80%022%0.22CC..EExtended strand (participates in β ladder)trans-140.1150.7171.200000110.5A267 T268 A326 C327 F330 F333A267-A313 WeakPolarHBondContact CA-O 3.13Å; T268-A313 HydrophobicContact CG2-CB 3.89Å; T268-A313 PolarHBondContact N-O 2.8Å; T268-A313 PolarHBondContact O-N 3.16Å; A313-A326 WeakPolarHBondContact CA-O 3.44Å; A313-C327 HydrophobicContact CB-CB 3.68Å; A313-F330 HydrophobicContact CB-CE2 4.41Å; A313-F333 HydrophobicContact CB-CB 4.24Å; A313-F333 HydrophobicContact CB-CD1 3.69Å; A313-F333 HydrophobicContact CB-CD2 3.56Å; A313-F333 HydrophobicContact CB-CE1 3.82Å; A313-F333 HydrophobicContact CB-CE2 3.71Å; A313-F333 HydrophobicContact CB-CG 3.54Å; A313-F333 HydrophobicContact CB-CZ 3.82Å
314L98.1Very high93.9Very high0 Ų043 Ų430%021%0.208CC..EExtended strand (participates in β ladder)trans-126141.4176-65.8164.8000108.6V266 A267 L279 V283 C297 A300 L301 S325 A326V266-L314 WeakPolarHBondContact O-CA 3.12Å; A267-L314 HydrophobicContact CB-CD2 3.59Å; L279-L314 HydrophobicContact CB-CD1 3.97Å; L279-L314 HydrophobicContact CB-CD2 3.85Å; L279-L314 HydrophobicContact CB-CG 4.49Å; L279-L314 HydrophobicContact CD1-CD1 4.26Å; V283-L314 HydrophobicContact CG2-CD1 3.74Å; C297-L314 HydrophobicContact CB-CB 3.97Å; A300-L314 HydrophobicContact CB-CD1 3.71Å; L301-L314 HydrophobicContact CD2-CD1 3.83Å; L301-L314 HydrophobicContact CD2-CG 4.1Å; L301-L314 HydrophobicContact CG-CD1 3.76Å; L301-L314 HydrophobicContact CG-CG 4.35Å; L314-S325 WeakPolarHBondContact O-CA 3.37Å; L314-S325 WeakPolarHBondContact O-CB 3.34Å; L314-S325 PolarHBondContact O-OG 2.62Å; L314-A326 PolarHBondContact N-O 3.18Å; L314-A326 PolarHBondContact O-N 2.9Å
315V98.7Very high94.1Very high0 Ų042.4 Ų42.40%020%0.204CC..EExtended strand (participates in β ladder)trans-118.9137.7167.9179.80000107.6V32 T34 A265 V266 G324 F333 Y335V32-V315 HydrophobicContact CB-CG1 4.17Å; V32-V315 HydrophobicContact CG2-CG1 3.97Å; T34-V315 HydrophobicContact CG2-CG2 4Å; A265-V315 CarbonylContact C-O 3.48Å; A265-V315 VanDerWaalsContact CA-O 3.24Å; A265-V315 WeakPolarHBondContact CA-O 3.43Å; V266-V315 HydrophobicContact CG2-CB 3.99Å; V266-V315 PolarHBondContact N-O 2.83Å; V266-V315 PolarHBondContact O-N 3.43Å; V315-G324 WeakPolarHBondContact CA-O 3.24Å; V315-F333 HydrophobicContact CG2-CE1 3.62Å; V315-F333 HydrophobicContact CG2-CZ 4Å; V315-Y335 HydrophobicContact CG1-CD2 4.28Å; V315-Y335 HydrophobicContact CG1-CG 4.46Å; V315-Y335 HydrophobicContact CG2-CG 4.15Å
316A98.9Very high94.3Very high0 Ų032.5 Ų32.50%017%0.169CC..EExtended strand (participates in β ladder)trans-127.2149.7179.900000111G264 V283 L287 P293 C297 H323 G324G264-A316 WeakPolarHBondContact O-CA 3.47Å; V283-A316 HydrophobicContact CG1-CB 3.7Å; L287-A316 HydrophobicContact CD1-CB 4.42Å; P293-A316 HydrophobicContact CB-CB 3.96Å; C297-A316 VanDerWaalsContact SG-CB 3.58Å; A316-H323 CarbonylContact O-C 3.54Å; A316-H323 WeakPolarHBondContact O-CA 3.47Å; A316-H323 WeakPolarHBondContact O-CB 3.45Å; A316-G324 PolarHBondContact N-O 2.67Å; A316-G324 PolarHBondContact O-N 3.19Å
317L98.8Very high94.8Very high0 Ų030.8 Ų30.80%016%0.157CC..EExtended strand (participates in β ladder)trans-141.7127.3175.2171.465.2000109I30 V32 I221 L223 M229 G263 G264 E322 H323I30-L317 HydrophobicContact CD1-CD1 3.79Å; I30-L317 HydrophobicContact CG1-CD1 4.18Å; I30-L317 HydrophobicContact CG2-CD1 3.76Å; I30-L317 HydrophobicContact CG2-CD2 3.91Å; I30-L317 HydrophobicContact CG2-CG 4.42Å; V32-L317 HydrophobicContact CG2-CB 3.92Å; V32-L317 HydrophobicContact CG2-CD2 4.19Å; I221-L317 HydrophobicContact CB-CB 4.23Å; I221-L317 HydrophobicContact CB-CD2 4.14Å; I221-L317 HydrophobicContact CD1-CB 3.9Å; I221-L317 HydrophobicContact CG2-CB 4.04Å; I221-L317 HydrophobicContact CG2-CD2 3.88Å; I221-L317 HydrophobicContact CG2-CG 4.45Å; L223-L317 HydrophobicContact CB-CD2 4.3Å; M229-L317 HydrophobicContact CE-CB 4.48Å; M229-L317 HydrophobicContact CE-CD2 3.97Å; M229-L317 HydrophobicContact CE-CG 3.9Å; G263-L317 CarbonylContact C-O 3.5Å; G263-L317 WeakPolarHBondContact CA-O 3.33Å; G264-L317 PolarHBondContact N-O 2.84Å; G264-L317 PolarHBondContact O-N 3.2Å; L317-E322 CarbonylContact C-O 3.58Å; L317-E322 WeakPolarHBondContact CA-O 3.45Å; L317-H323 HydrophobicContact CD1-CB 4.11Å
318T98.4Very high95.3Very high7 Ų724.9 Ų24.94%0.04312%0.118CC..EExtended strand (participates in β ladder)trans-85162.517472.90000111.4I262 L287 P293 Q320 G321 E322I262-T318 WeakPolarHBondContact O-CA 3.1Å; L287-T318 HydrophobicContact CD1-CG2 4.49Å; L287-T318 HydrophobicContact CD2-CG2 4.05Å; P293-T318 HydrophobicContact CG-CG2 3.64Å; T318-Q320 PolarHBondContact O-N 2.9Å; T318-Q320 PolarHBondContact OG1-N 2.82Å; T318-Q320 PolarHBondContact OG1-OE1 3.01Å; T318-G321 PolarHBondContact O-N 2.73Å; T318-E322 HydrophobicContact CG2-CB 4.01Å; T318-E322 PolarHBondContact N-O 2.77Å; T318-E322 WeakPolarHBondContact OG1-CB 3.43Å; T318-E322 PolarHBondContact OG1-N 3.2Å; T318-E322 VanDerWaalsContact OG1-N 3.1Å; T318-E322 PolarHBondContact OG1-O 3.31Å
319S96.6Very high95.8Very high20 Ų2022.9 Ų22.914%0.1411%0.113CC..THydrogen-bonded Turntrans-65.7-11.717258.30000113.7N261 I262N261-S319 VanDerWaalsContact C-CB 3.47Å; N261-S319 PolarHBondContact O-OG 2.79Å; I262-S319 PolarHBondContact O-N 3.14Å; I262-S319 PolarHBondContact O-OG 3.02Å
320Q95.3Very high95.8Very high108 Ų10818.5 Ų18.551%0.5059%0.094SC..THydrogen-bonded Turntrans-92.92.3173.5-61.573.930.700112.9H28 T318H28-Q320 PolarHBondContact CD2-O 2.97Å; H28-Q320 VanDerWaalsContact CD2-O 3.27Å; H28-Q320 PolarHBondContact NE2-O 3.43Å; T318-Q320 PolarHBondContact O-N 2.9Å; T318-Q320 PolarHBondContact OG1-N 2.82Å; T318-Q320 PolarHBondContact OG1-OE1 3.01Å
321G96Very high95.6Very high6 Ų622.7 Ų22.76%0.06213%0.13CC..SBendtrans82.69.318000000114.7T318 W341T318-G321 PolarHBondContact O-N 2.73Å; G321-W341 WeakPolarHBondContact O-CZ2 3.44Å
322E97.4Very high95.6Very high114 Ų11424.9 Ų24.953%0.53314%0.144SC..  trans-77.6132.9170.9-54.8-179148.800109.1P293 L317 T318P293-E322 HydrophobicContact CG-CB 4.06Å; L317-E322 CarbonylContact C-O 3.58Å; L317-E322 WeakPolarHBondContact CA-O 3.45Å; T318-E322 HydrophobicContact CG2-CB 4.01Å; T318-E322 PolarHBondContact N-O 2.77Å; T318-E322 WeakPolarHBondContact OG1-CB 3.43Å; T318-E322 PolarHBondContact OG1-N 3.2Å; T318-E322 VanDerWaalsContact OG1-N 3.1Å; T318-E322 PolarHBondContact OG1-O 3.31Å
323H98.3Very high95.6Very high51 Ų5124.9 Ų24.924%0.23614%0.144CC..EExtended strand (participates in β ladder)trans-128.9159.9179.562.684.9000111.1V32 A316 L317 Y335V32-H323 HydrophobicContact CG1-CB 4.01Å; A316-H323 CarbonylContact O-C 3.54Å; A316-H323 WeakPolarHBondContact O-CA 3.47Å; A316-H323 WeakPolarHBondContact O-CB 3.45Å; L317-H323 HydrophobicContact CD1-CB 4.11Å; H323-Y335 PolarHBondContact CE1-OH 3.46Å; H323-Y335 VanDerWaalsContact CE1-OH 3.31Å; H323-Y335 AromaticContact ND1-CE2 3.51Å; H323-Y335 AromaticContact ND1-CZ 3.61Å; H323-Y335 PolarHBondContact ND1-OH 3.32Å
324G98.4Very high95.5Very high0 Ų029.1 Ų29.10%016%0.162CC..EExtended strand (participates in β ladder)trans-172.2173.6-179.300000112.3P293 N294 V315 A316P293-G324 VanDerWaalsContact CB-N 3.3Å; N294-G324 WeakPolarHBondContact OD1-CA 3.45Å; V315-G324 WeakPolarHBondContact CA-O 3.24Å; A316-G324 PolarHBondContact N-O 2.67Å; A316-G324 PolarHBondContact O-N 3.19Å
325S98.4Very high95.5Very high3 Ų329.5 Ų29.52%0.02116%0.164CC..EExtended strand (participates in β ladder)trans-157.7157.9-176.5174.10000110.5N294 L314 F333N294-S325 PolarHBondContact OD1-N 3.16Å; N294-S325 PolarHBondContact OD1-O 3.24Å; L314-S325 WeakPolarHBondContact O-CA 3.37Å; L314-S325 WeakPolarHBondContact O-CB 3.34Å; L314-S325 PolarHBondContact O-OG 2.62Å; S325-F333 WeakPolarHBondContact OG-CD1 3.46Å; S325-F333 WeakPolarHBondContact OG-CE1 3.48Å
326A97.4Very high95.5Very high8 Ų829.5 Ų29.57%0.06616%0.164CC..EExtended strand (participates in β ladder)trans-143.1160.9166.400000108.8C297 R298 L301 A313 L314C297-A326 HydrophobicContact CB-CB 3.62Å; R298-A326 HydrophobicContact CB-CB 4.07Å; L301-A326 HydrophobicContact CD1-CB 3.72Å; L301-A326 WeakPolarHBondContact CD1-O 3.33Å; A313-A326 WeakPolarHBondContact CA-O 3.44Å; L314-A326 PolarHBondContact N-O 3.18Å; L314-A326 PolarHBondContact O-N 2.9Å
327C96Very high95.5Very high1 Ų129.5 Ų29.51%0.00716%0.164CC..EExtended strand (participates in β ladder)trans-151.3158.3-178.954.20000112.1G312 A313 F330 F333 C353 T354G312-C327 CarbonylContact O-C 3.57Å; G312-C327 VanDerWaalsContact O-CA 3.25Å; G312-C327 WeakPolarHBondContact O-CA 3.35Å; A313-C327 HydrophobicContact CB-CB 3.68Å; C327-F330 HydrophobicContact CB-CD2 4.21Å; C327-F333 HydrophobicContact CB-CB 3.59Å; C327-F333 HydrophobicContact CB-CG 4.25Å; C327-F333 WeakPolarHBondContact SG-CB 3.49Å; C327-C353 HydrophobicContact CB-CB 3.96Å; C327-C353 WeakPolarHBondContact CB-SG 3.32Å; C327-C353 WeakPolarHBondContact O-CA 3.23Å; C327-C353 VanDerWaalsContact O-CB 3.3Å; C327-C353 WeakPolarHBondContact O-CB 3.28Å; C327-C353 WeakPolarHBondContact SG-CA 3.48Å; C327-C353 WeakPolarHBondContact SG-CB 3.26Å; C327-C353 CovalentContact SG-SG 2.02Å; C327-C353 PolarHBondContact SG-SG 2.02Å; C327-T354 PolarHBondContact O-N 2.92Å
328V94Very high95.4Very high1 Ų131.1 Ų31.11%0.00617%0.17CC..EExtended strand (participates in β ladder)trans-134.7149.1177.6-63.30000110.4L301 W310 G312 F330 L359L301-V328 HydrophobicContact CB-CG1 4.04Å; L301-V328 HydrophobicContact CD1-CG1 4.19Å; L301-V328 HydrophobicContact CD2-CG2 4.31Å; W310-V328 HydrophobicContact CD2-CG2 3.98Å; W310-V328 HydrophobicContact CE3-CG2 4.1Å; W310-V328 HydrophobicContact CH2-CG2 3.67Å; W310-V328 HydrophobicContact CZ2-CG2 3.51Å; W310-V328 HydrophobicContact CZ3-CG2 3.96Å; G312-V328 PolarHBondContact N-O 3.45Å; G312-V328 VanDerWaalsContact N-O 3.16Å; G312-V328 PolarHBondContact O-N 3.31Å; V328-F330 VanDerWaalsContact O-CD2 3.32Å; V328-F330 WeakPolarHBondContact O-CD2 3.5Å; V328-F330 PolarHBondContact O-N 2.9Å; V328-F330 VanDerWaalsContact O-N 3.12Å; V328-L359 HydrophobicContact CG1-CD1 3.59Å
329G89.9Confident95.3Very high13 Ų1330.9 Ų30.913%0.13417%0.168CC..SBendtrans83.7-32.1174.500000115.3K309 W310 Y311K309-G329 VanDerWaalsContact CE-O 3.27Å; K309-G329 WeakPolarHBondContact CE-O 3.05Å; K309-G329 PolarHBondContact NZ-O 3Å; W310-G329 WeakPolarHBondContact O-CA 3.34Å; Y311-G329 VanDerWaalsContact CD1-C 3.41Å; Y311-G329 VanDerWaalsContact CE1-C 3.47Å; Y311-G329 WeakPolarHBondContact CE1-O 3.4Å
330F86.7Confident95.2Very high18 Ų1832.9 Ų32.98%0.07918%0.183CC..SBendtrans-80.3166.1173.9-46-74.1000112.4W35 V212 H215 Y311 A313 C327 V328 C353W35-F330 HydrophobicContact CH2-CE1 4.27Å; W35-F330 HydrophobicContact CH2-CZ 4.19Å; V212-F330 HydrophobicContact CG1-CD1 4.05Å; V212-F330 HydrophobicContact CG1-CE1 4.32Å; V212-F330 HydrophobicContact CG2-CD1 4.24Å; H215-F330 AromaticContact CE1-CE1 3.19Å; H215-F330 WeakPolarHBondContact CE1-CE1 3.35Å; H215-F330 AromaticContact CE1-CZ 3.25Å; H215-F330 WeakPolarHBondContact CE1-CZ 3.23Å; H215-F330 AromaticContact NE2-CE1 3.36Å; H215-F330 WeakPolarHBondContact NE2-CE1 3.3Å; H215-F330 AromaticContact NE2-CZ 3.46Å; H215-F330 WeakPolarHBondContact NE2-CZ 3.24Å; Y311-F330 AromaticContact CD1-CD1 3.84Å; Y311-F330 HydrophobicContact CD1-CD1 3.84Å; Y311-F330 AromaticContact CD1-CE1 3.75Å; Y311-F330 HydrophobicContact CD1-CE1 3.75Å; Y311-F330 HydrophobicContact CD1-CG 4.39Å; Y311-F330 HydrophobicContact CD1-CZ 4.28Å; Y311-F330 HydrophobicContact CG-CE1 4.23Å; Y311-F330 HydrophobicContact CG-CZ 4.45Å; A313-F330 HydrophobicContact CB-CE2 4.41Å; C327-F330 HydrophobicContact CB-CD2 4.21Å; V328-F330 VanDerWaalsContact O-CD2 3.32Å; V328-F330 WeakPolarHBondContact O-CD2 3.5Å; V328-F330 PolarHBondContact O-N 2.9Å; V328-F330 VanDerWaalsContact O-N 3.12Å; F330-C353 WeakPolarHBondContact O-CB 3.31Å
331A87.3Confident95Very high91 Ų9133.6 Ų33.675%0.75218%0.181SC*.SBendtrans-76.8-43.1167.200000111.3
332N91Very high94.7Very high82 Ų8234.9 Ų34.944%0.43919%0.185SC..EExtended strand (participates in β ladder)trans-148.1153.4171.258.586.4000109V351N332-V351 WeakPolarHBondContact CA-O 3.19Å
333F94.4Very high94Very high0 Ų031.7 Ų31.70%018%0.183CC..EExtended strand (participates in β ladder)trans-115.4146.2168.6173.4-110.4000108.7T34 W35 T268 A313 V315 S325 C327 V351T34-F333 HydrophobicContact CG2-CZ 4.08Å; W35-F333 HydrophobicContact CD2-CD2 4.35Å; W35-F333 AromaticContact CD2-CE2 3.78Å; W35-F333 HydrophobicContact CD2-CE2 3.78Å; W35-F333 AromaticContact CE2-CE2 3.81Å; W35-F333 AromaticContact CE3-CD2 4Å; W35-F333 HydrophobicContact CE3-CD2 4Å; W35-F333 AromaticContact CE3-CE2 3.88Å; W35-F333 HydrophobicContact CE3-CE2 3.88Å; W35-F333 HydrophobicContact CG-CE2 4.39Å; W35-F333 AromaticContact CH2-CD2 3.86Å; W35-F333 HydrophobicContact CH2-CD2 3.86Å; W35-F333 HydrophobicContact CH2-CE2 4.09Å; W35-F333 HydrophobicContact CZ2-CD2 4.18Å; W35-F333 AromaticContact CZ2-CE2 3.97Å; W35-F333 HydrophobicContact CZ2-CE2 3.97Å; W35-F333 AromaticContact CZ3-CD2 3.75Å; W35-F333 HydrophobicContact CZ3-CD2 3.75Å; W35-F333 HydrophobicContact CZ3-CE2 4.04Å; T268-F333 HydrophobicContact CG2-CE2 3.73Å; T268-F333 HydrophobicContact CG2-CZ 4.09Å; A313-F333 HydrophobicContact CB-CB 4.24Å; A313-F333 HydrophobicContact CB-CD1 3.69Å; A313-F333 HydrophobicContact CB-CD2 3.56Å; A313-F333 HydrophobicContact CB-CE1 3.82Å; A313-F333 HydrophobicContact CB-CE2 3.71Å; A313-F333 HydrophobicContact CB-CG 3.54Å; A313-F333 HydrophobicContact CB-CZ 3.82Å; V315-F333 HydrophobicContact CG2-CE1 3.62Å; V315-F333 HydrophobicContact CG2-CZ 4Å; S325-F333 WeakPolarHBondContact OG-CD1 3.46Å; S325-F333 WeakPolarHBondContact OG-CE1 3.48Å; C327-F333 HydrophobicContact CB-CB 3.59Å; C327-F333 HydrophobicContact CB-CG 4.25Å; C327-F333 WeakPolarHBondContact SG-CB 3.49Å; F333-V351 PolarHBondContact N-O 3.15Å; F333-V351 PolarHBondContact O-N 2.92Å
334K96.4Very high93.4Very high88 Ų8836.4 Ų36.438%0.38321%0.21SC..EExtended strand (participates in β ladder)trans-121.8141.8176.9-66.9176.5-174.9175.20109.3W35 P36 I348 I349 A350W35-K334 CarbonylContact C-O 3.59Å; W35-K334 WeakPolarHBondContact CA-O 3.01Å; W35-K334 PolarHBondContact N-O 2.99Å; P36-K334 HydrophobicContact CB-CB 4.39Å; P36-K334 HydrophobicContact CG-CB 4.49Å; K334-I348 HydrophobicContact CB-CG2 3.93Å; K334-I348 HydrophobicContact CD-CG2 4.04Å; K334-I348 HydrophobicContact CG-CG2 4.23Å; K334-I349 VanDerWaalsContact CA-O 3.27Å; K334-I349 WeakPolarHBondContact CA-O 3.5Å; K334-A350 HydrophobicContact CG-CB 4.09Å
335Y97.8Very high93.1Very high8 Ų843.8 Ų43.83%0.03125%0.245CC..EExtended strand (participates in β ladder)trans-132.3153.717171.6-91.2000109.7N33 V315 H323 V337 I348 I349 V351N33-Y335 WeakPolarHBondContact O-CA 3.26Å; N33-Y335 VanDerWaalsContact O-CB 3.25Å; N33-Y335 WeakPolarHBondContact O-CB 3.47Å; V315-Y335 HydrophobicContact CG1-CD2 4.28Å; V315-Y335 HydrophobicContact CG1-CG 4.46Å; V315-Y335 HydrophobicContact CG2-CG 4.15Å; H323-Y335 PolarHBondContact CE1-OH 3.46Å; H323-Y335 VanDerWaalsContact CE1-OH 3.31Å; H323-Y335 AromaticContact ND1-CE2 3.51Å; H323-Y335 AromaticContact ND1-CZ 3.61Å; H323-Y335 PolarHBondContact ND1-OH 3.32Å; Y335-V337 HydrophobicContact CE2-CB 4.31Å; Y335-V337 HydrophobicContact CE2-CG1 4.3Å; Y335-I348 WeakPolarHBondContact O-CA 2.94Å; Y335-I349 HydrophobicContact CD1-CB 4.05Å; Y335-I349 HydrophobicContact CD1-CG2 4.4Å; Y335-I349 HydrophobicContact CD2-CB 4.45Å; Y335-I349 HydrophobicContact CE1-CB 3.54Å; Y335-I349 HydrophobicContact CE1-CG1 4.36Å; Y335-I349 HydrophobicContact CE1-CG2 3.55Å; Y335-I349 HydrophobicContact CE2-CB 3.98Å; Y335-I349 HydrophobicContact CE2-CG1 3.96Å; Y335-I349 HydrophobicContact CG-CB 4.48Å; Y335-I349 PolarHBondContact N-O 3.22Å; Y335-I349 PolarHBondContact O-N 2.89Å; Y335-V351 HydrophobicContact CD1-CG2 4.09Å; Y335-V351 HydrophobicContact CE1-CG2 3.72Å
336S98.2Very high93.1Very high0 Ų044.8 Ų44.80%025%0.251CS..EExtended strand (participates in β ladder)trans-101.9144.3178.5-68.80000110.7V32 N33 W35 P36 F37 T41 K347V32-S336 CarbonylContact C-O 3.52Å; V32-S336 VanDerWaalsContact CA-O 3.3Å; V32-S336 WeakPolarHBondContact CA-O 3.49Å; N33-S336 PolarHBondContact N-O 3.42Å; N33-S336 PolarHBondContact O-N 2.86Å; N33-S336 WeakPolarHBondContact OD1-CB 3.35Å; W35-S336 PolarHBondContact O-N 3.35Å; W35-S336 PolarHBondContact O-OG 3.29Å; P36-S336 WeakPolarHBondContact CA-OG 3.4Å; F37-S336 PolarHBondContact N-OG 3.05Å; T41-S336 WeakPolarHBondContact OG1-CB 3.2Å; S336-K347 WeakPolarHBondContact CA-O 3.33Å
337V98.3Very high93.1Very high0 Ų049.6 Ų49.60%027%0.27CS..EExtended strand (participates in β ladder)trans-144140.2179.555.30000111.4I30 I31 V32 Y335 M342 K347 I349I30-V337 HydrophobicContact CD1-CG2 3.85Å; I30-V337 HydrophobicContact CG1-CG2 4.13Å; I31-V337 WeakPolarHBondContact O-CA 3.31Å; V32-V337 HydrophobicContact CG1-CB 3.88Å; V32-V337 HydrophobicContact CG1-CG2 3.59Å; Y335-V337 HydrophobicContact CE2-CB 4.31Å; Y335-V337 HydrophobicContact CE2-CG1 4.3Å; V337-M342 HydrophobicContact CG1-CE 4Å; V337-M342 HydrophobicContact CG2-SD 4.02Å; V337-K347 HydrophobicContact CG1-CB 4.25Å; V337-K347 PolarHBondContact N-O 3.26Å; V337-K347 PolarHBondContact O-N 3.23Å; V337-I349 HydrophobicContact CG1-CD1 4.44Å; V337-I349 HydrophobicContact CG1-CG1 3.82Å
338R97.6Very high93.2Very high34 Ų3453.7 Ų53.713%0.12829%0.291CS..EExtended strand (participates in β ladder)trans-140.1134.1169.8-166.5164.9176.5178.4-3.7110I30 I31 T41 D42 W45 N344 T346I30-R338 WeakPolarHBondContact CA-O 2.93Å; I31-R338 HydrophobicContact CG2-CB 4.1Å; I31-R338 PolarHBondContact N-O 2.93Å; I31-R338 PolarHBondContact O-N 3.46Å; T41-R338 HydrophobicContact CG2-CB 3.91Å; D42-R338 IonicContact OD1-CZ 3.2Å; D42-R338 IonicContact OD1-NH1 2.72Å; D42-R338 PolarHBondContact OD1-NH1 2.93Å; W45-R338 HydrophobicContact CB-CG 4.44Å; W45-R338 HydrophobicContact CD2-CB 4.24Å; W45-R338 HydrophobicContact CD2-CG 3.59Å; W45-R338 HydrophobicContact CE3-CB 4.05Å; W45-R338 HydrophobicContact CE3-CG 3.79Å; W45-R338 HydrophobicContact CG-CG 3.89Å; W45-R338 HydrophobicContact CZ2-CG 4.48Å; W45-R338 HydrophobicContact CZ3-CG 4.35Å; R338-N344 PolarHBondContact NH2-O 3.42Å; R338-T346 WeakPolarHBondContact CD-OG1 3.36Å
339A96.2Very high93.3Very high2 Ų256.3 Ų56.32%0.01730%0.304CS..EExtended strand (participates in β ladder)trans-145.7159.6-176.200000112.1I29 I30 W341 M342I29-A339 CarbonylContact O-C 3.6Å; I29-A339 VanDerWaalsContact O-CA 3.22Å; I29-A339 WeakPolarHBondContact O-CA 3.34Å; I30-A339 HydrophobicContact CB-CB 3.79Å; I30-A339 HydrophobicContact CD1-CB 3.94Å; I30-A339 HydrophobicContact CG1-CB 3.84Å; A339-W341 HydrophobicContact CB-CD2 3.78Å; A339-W341 HydrophobicContact CB-CE3 3.89Å; A339-W341 HydrophobicContact CB-CH2 3.68Å; A339-W341 HydrophobicContact CB-CZ2 3.56Å; A339-W341 HydrophobicContact CB-CZ3 3.81Å; A339-W341 PolarHBondContact O-N 3.37Å; A339-M342 HydrophobicContact CB-CG 3.89Å; A339-M342 HydrophobicContact CB-SD 3.61Å; A339-M342 WeakPolarHBondContact O-CB 3.39Å; A339-M342 PolarHBondContact O-N 3.34Å
340S93.5Very high93.6Very high63 Ų6358.7 Ų58.744%0.44132%0.323SS..THydrogen-bonded Turntrans-68.2-21-173.7560000114I29 W45I29-S340 PolarHBondContact O-N 3.5Å; W45-S340 VanDerWaalsContact CH2-N 3.3Å
341W91.8Very high94Very high123 Ų12358.8 Ų58.847%0.46633%0.325SS..THydrogen-bonded Turntrans-93.71.5174.759.591.2000113.5H28 I30 G321 A339H28-W341 HydrophobicContact CB-CE3 4.47Å; H28-W341 HydrophobicContact CB-CH2 3.7Å; H28-W341 HydrophobicContact CB-CZ3 3.41Å; H28-W341 VanDerWaalsContact CB-CZ3 3.41Å; H28-W341 AromaticContact CG-CZ3 3.77Å; H28-W341 AromaticContact ND1-CE3 3.71Å; H28-W341 AromaticContact ND1-CH2 3.65Å; H28-W341 AromaticContact ND1-CZ3 3.33Å; H28-W341 VanDerWaalsContact ND1-CZ3 3.33Å; H28-W341 WeakPolarHBondContact ND1-CZ3 3.33Å; I30-W341 HydrophobicContact CB-CH2 3.72Å; I30-W341 HydrophobicContact CB-CZ2 4.44Å; I30-W341 HydrophobicContact CB-CZ3 4.3Å; I30-W341 HydrophobicContact CD1-CH2 3.9Å; I30-W341 HydrophobicContact CD1-CZ2 3.79Å; I30-W341 HydrophobicContact CG1-CH2 4.37Å; I30-W341 HydrophobicContact CG2-CH2 3.89Å; G321-W341 WeakPolarHBondContact O-CZ2 3.44Å; A339-W341 HydrophobicContact CB-CD2 3.78Å; A339-W341 HydrophobicContact CB-CE3 3.89Å; A339-W341 HydrophobicContact CB-CH2 3.68Å; A339-W341 HydrophobicContact CB-CZ2 3.56Å; A339-W341 HydrophobicContact CB-CZ3 3.81Å; A339-W341 PolarHBondContact O-N 3.37Å
342M90.1Very high94.2Very high32 Ų3259.4 Ų59.416%0.15832%0.321CS..SBendtrans-96169.2176.9-62.7174.861.500110.5V337 A339 K347V337-M342 HydrophobicContact CG1-CE 4Å; V337-M342 HydrophobicContact CG2-SD 4.02Å; A339-M342 HydrophobicContact CB-CG 3.89Å; A339-M342 HydrophobicContact CB-SD 3.61Å; A339-M342 WeakPolarHBondContact O-CB 3.39Å; A339-M342 PolarHBondContact O-N 3.34Å; M342-K347 HydrophobicContact CE-CB 3.69Å; M342-K347 HydrophobicContact CE-CD 3.38Å; M342-K347 HydrophobicContact CE-CG 3.43Å; M342-K347 VanDerWaalsContact CE-CG 3.43Å
343G81.3Confident94.1Very high47 Ų4756.6 Ų56.649%0.48531%0.308SS..  trans-64.1175.2173.700000112.6Q345G343-Q345 PolarHBondContact O-N 2.97Å
344N86.5Confident93.3Very high151 Ų15158.1 Ų58.181%0.80732%0.317SS*.SBendtrans-69.613.6-174.9-72-7000115.6R338R338-N344 PolarHBondContact NH2-O 3.42Å
345Q92.7Very high92Very high155 Ų15560.4 Ų60.472%0.72433%0.329SS*.SBendtrans-133.6144.5-175.6-67-178.5-21.200110.8G343 K347G343-Q345 PolarHBondContact O-N 2.97Å; Q345-K347 PolarHBondContact O-N 3.1Å
346T97.3Very high90.1Very high23 Ų2362.5 Ų62.514%0.14134%0.341CS..PPolyproline II helixtrans-58.4133.5168-74.30000110.2T41 D42 R338T41-T346 HydrophobicContact CG2-CG2 3.82Å; D42-T346 PolarHBondContact OD1-OG1 2.89Å; R338-T346 WeakPolarHBondContact CD-OG1 3.36Å
347K97.5Very high87.9Confident109 Ų10969.7 Ų69.747%0.47438%0.379SS..EExtended strand (participates in β ladder)trans-101.3141.1172.8-64.4-166.3-167.5173.20110.2S336 V337 M342 Q345S336-K347 WeakPolarHBondContact CA-O 3.33Å; V337-K347 HydrophobicContact CG1-CB 4.25Å; V337-K347 PolarHBondContact N-O 3.26Å; V337-K347 PolarHBondContact O-N 3.23Å; M342-K347 HydrophobicContact CE-CB 3.69Å; M342-K347 HydrophobicContact CE-CD 3.38Å; M342-K347 HydrophobicContact CE-CG 3.43Å; M342-K347 VanDerWaalsContact CE-CG 3.43Å; Q345-K347 PolarHBondContact O-N 3.1Å
348I97.7Very high85.5Confident87 Ų8776.6 Ų76.645%0.44641%0.411SS..EExtended strand (participates in β ladder)trans-100.5122.7171.5-61.1165.5000107.8P36 K334 Y335P36-I348 HydrophobicContact CB-CD1 3.82Å; P36-I348 HydrophobicContact CB-CG1 4.15Å; P36-I348 HydrophobicContact CB-CG2 3.93Å; K334-I348 HydrophobicContact CB-CG2 3.93Å; K334-I348 HydrophobicContact CD-CG2 4.04Å; K334-I348 HydrophobicContact CG-CG2 4.23Å; Y335-I348 WeakPolarHBondContact O-CA 2.94Å
349I97.3Very high83Confident56 Ų5679 Ų7929%0.28743%0.426SS..EExtended strand (participates in β ladder)trans-104.5125.3177.3-53.7-60.9000108.5K334 Y335 V337 V351K334-I349 VanDerWaalsContact CA-O 3.27Å; K334-I349 WeakPolarHBondContact CA-O 3.5Å; Y335-I349 HydrophobicContact CD1-CB 4.05Å; Y335-I349 HydrophobicContact CD1-CG2 4.4Å; Y335-I349 HydrophobicContact CD2-CB 4.45Å; Y335-I349 HydrophobicContact CE1-CB 3.54Å; Y335-I349 HydrophobicContact CE1-CG1 4.36Å; Y335-I349 HydrophobicContact CE1-CG2 3.55Å; Y335-I349 HydrophobicContact CE2-CB 3.98Å; Y335-I349 HydrophobicContact CE2-CG1 3.96Å; Y335-I349 HydrophobicContact CG-CB 4.48Å; Y335-I349 PolarHBondContact N-O 3.22Å; Y335-I349 PolarHBondContact O-N 2.89Å; V337-I349 HydrophobicContact CG1-CD1 4.44Å; V337-I349 HydrophobicContact CG1-CG1 3.82Å; I349-V351 HydrophobicContact CG2-CG2 4.42Å
350A96.6Very high82.4Confident63 Ų6382.9 Ų82.952%0.52145%0.447SS..EExtended strand (participates in β ladder)trans-95.5131.8173.800000110.2K334K334-A350 HydrophobicContact CG-CB 4.09Å
351V94Very high81.8Confident20 Ų2083.9 Ų83.912%0.12145%0.447CS..EExtended strand (participates in β ladder)trans-118.3122.5179.4-1790000108.6N332 F333 Y335 I349N332-V351 WeakPolarHBondContact CA-O 3.19Å; F333-V351 PolarHBondContact N-O 3.15Å; F333-V351 PolarHBondContact O-N 2.92Å; Y335-V351 HydrophobicContact CD1-CG2 4.09Å; Y335-V351 HydrophobicContact CE1-CG2 3.72Å; I349-V351 HydrophobicContact CG2-CG2 4.42Å
352P92.7Very high81.2Confident105 Ų10581.7 Ų81.768%0.68245%0.446SS*.EExtended strand (participates in β ladder)trans-67135.2171.728.8-32.6000109.3
353C89.2Confident80.7Confident22 Ų2284.6 Ų84.615%0.14946%0.463CS..PPolyproline II helixtrans-87.4144.1179.4-55.40000111C327 F330C327-C353 HydrophobicContact CB-CB 3.96Å; C327-C353 WeakPolarHBondContact CB-SG 3.32Å; C327-C353 WeakPolarHBondContact O-CA 3.23Å; C327-C353 VanDerWaalsContact O-CB 3.3Å; C327-C353 WeakPolarHBondContact O-CB 3.28Å; C327-C353 WeakPolarHBondContact SG-CA 3.48Å; C327-C353 WeakPolarHBondContact SG-CB 3.26Å; C327-C353 CovalentContact SG-SG 2.02Å; C327-C353 PolarHBondContact SG-SG 2.02Å; F330-C353 WeakPolarHBondContact O-CB 3.31Å
354T76.4Confident80.7Confident32 Ų3287 Ų8720%0.19646%0.462CS..BIsolated β-bridgetrans-76.3137.3179.6-46.20000109.8C327 E358 L359C327-T354 PolarHBondContact O-N 2.92Å; T354-E358 HydrophobicContact CG2-CB 3.81Å; T354-E358 WeakPolarHBondContact CG2-OE2 3.36Å; T354-L359 HydrophobicContact CG2-CD2 3.6Å; T354-L359 HydrophobicContact CG2-CG 4.29Å
355E68.7Low80.3Confident136 Ų13682.7 Ų82.764%0.63644%0.439SS*.PPolyproline II helixtrans-63.5135.4168.9-77.5-91.6158.100108.7N357 E358E355-N357 PolarHBondContact O-N 2.82Å; E355-E358 HydrophobicContact CB-CG 4.47Å; E355-E358 PolarHBondContact O-N 2.62Å
356L59.1Low79.4Confident53 Ų5377.6 Ų77.628%0.27742%0.418SS..G310 helixtrans-57.4-19.7-179.8-76.9156.7000113.2K309 E358 L359K309-L356 HydrophobicContact CB-CD1 4.11Å; K309-L356 HydrophobicContact CG-CD1 3.83Å; L356-E358 VanDerWaalsContact C-N 3.33Å; L356-L359 HydrophobicContact CD2-CD1 4.14Å; L356-L359 PolarHBondContact O-N 2.79Å
357N51.6Low78Confident151 Ų15181.8 Ų81.881%0.80744%0.44SS*.G310 helixtrans-83.8-6.5179.4-62.9-17.8000113.5E355E355-N357 PolarHBondContact O-N 2.82Å
358E47.7Very low76.4Confident144 Ų14479.5 Ų79.567%0.67344%0.437SS*.G310 helixtrans-95.56.5168.9-61-175.516100112.1T354 E355 L356T354-E358 HydrophobicContact CG2-CB 3.81Å; T354-E358 WeakPolarHBondContact CG2-OE2 3.36Å; E355-E358 HydrophobicContact CB-CG 4.47Å; E355-E358 PolarHBondContact O-N 2.62Å; L356-E358 VanDerWaalsContact C-N 3.33Å
359L46.1Very low74.5Confident85 Ų8578.8 Ų78.845%0.44544%0.436SS..  trans-1080-174.9-54.3-179.1000113.1Q302 V328 T354 L356Q302-L359 HydrophobicContact CG-CB 3.93Å; Q302-L359 HydrophobicContact CG-CD2 3.3Å; Q302-L359 HydrophobicContact CG-CG 4.06Å; V328-L359 HydrophobicContact CG1-CD1 3.59Å; T354-L359 HydrophobicContact CG2-CD2 3.6Å; T354-L359 HydrophobicContact CG2-CG 4.29Å; L356-L359 HydrophobicContact CD2-CD1 4.14Å; L356-L359 PolarHBondContact O-N 2.79Å

Retrieved 359 of 359 residues in 527.9 ms (Link to these results)

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