X5J5I2_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5I2, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 99 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
1V95.7Very high95.2Very high53 Ų5363.2 Ų63.232%0.32140%0.402SS..  0133.40-166.80000108.2W17 Y61 M62V1-W17 HydrophobicContact CB-CH2 3.95Å; V1-W17 HydrophobicContact CB-CZ3 3.72Å; V1-W17 HydrophobicContact CG1-CH2 3.84Å; V1-W17 HydrophobicContact CG1-CZ3 3.45Å; V1-W17 VanDerWaalsContact CG1-CZ3 3.45Å; V1-W17 WeakPolarHBondContact O-CH2 3.45Å; V1-Y61 CarbonylContact O-C 3.52Å; V1-Y61 WeakPolarHBondContact O-CA 3.44Å; V1-M62 HydrophobicContact CB-CE 4.21Å; V1-M62 HydrophobicContact CG2-CE 3.85Å; V1-M62 PolarHBondContact N-O 2.82Å; V1-M62 PolarHBondContact O-N 2.87Å
2S97.6Very high95.1Very high78 Ų7862.8 Ų62.855%0.54540%0.403SS..EExtended strand (participates in β ladder)trans-112.7150.5176.756.10000110.4A60S2-A60 CarbonylContact C-O 3.56Å; S2-A60 WeakPolarHBondContact CA-O 3.27Å
3C97.8Very high95.1Very high16 Ų1662 Ų6211%0.10839%0.388CS..EExtended strand (participates in β ladder)trans-139.2107.4176.8-178.30000109W17 T59 A60 C77C3-W17 HydrophobicContact CB-CH2 3.76Å; C3-W17 HydrophobicContact CB-CZ2 4.05Å; C3-T59 WeakPolarHBondContact O-CA 3.49Å; C3-A60 PolarHBondContact N-O 3.21Å; C3-A60 PolarHBondContact O-N 2.99Å; C3-C77 HydrophobicContact CB-CB 3.42Å; C3-C77 VanDerWaalsContact CB-CB 3.42Å; C3-C77 WeakPolarHBondContact CB-SG 3.4Å; C3-C77 WeakPolarHBondContact SG-CB 3.43Å; C3-C77 CovalentContact SG-SG 2.03Å; C3-C77 PolarHBondContact SG-SG 2.79Å
4K97.5Very high95.1Very high155 Ų15559.2 Ų59.267%0.67437%0.366SS*.EExtended strand (participates in β ladder)trans-92.2123.2-179.9-174.9173.4-177.7178.50110.2T59K4-T59 HydrophobicContact CB-CG2 4.39Å
5A95.4Very high95.3Very high10 Ų1055.4 Ų55.48%0.08334%0.342CS..  trans-75.5147.1174.200000111.1Y8 F10 S58A5-Y8 HydrophobicContact CB-CE1 3.89Å; A5-Y8 HydrophobicContact CB-CE2 3.96Å; A5-Y8 VanDerWaalsContact CB-CZ 3.44Å; A5-Y8 VanDerWaalsContact CB-OH 3.28Å; A5-Y8 WeakPolarHBondContact CB-OH 3.3Å; A5-F10 HydrophobicContact CB-CB 4.08Å; A5-F10 HydrophobicContact CB-CD2 3.44Å; A5-F10 VanDerWaalsContact CB-CD2 3.44Å; A5-F10 HydrophobicContact CB-CE2 4.18Å; A5-F10 HydrophobicContact CB-CG 4.03Å; A5-S58 WeakPolarHBondContact CB-O 3.25Å; A5-S58 PolarHBondContact N-O 3.39Å
6S94Very high95.4Very high98 Ų9852.7 Ų52.769%0.68533%0.325SS*.  trans-150.1145.5174.163.20000110.3Y8S6-Y8 WeakPolarHBondContact O-CD1 3.32Å; S6-Y8 PolarHBondContact O-N 3.29Å
7G93Very high95.6Very high89 Ų8949.6 Ų49.692%0.91831%0.306SS*.SBendtrans78.711.817700000115.8
8Y91.1Very high95.7Very high46 Ų4647.1 Ų47.118%0.1829%0.29CS..SBendtrans-157.2164.617562.8-86.1000112.2A5 S6 F10 Y13 R79A5-Y8 HydrophobicContact CB-CE1 3.89Å; A5-Y8 HydrophobicContact CB-CE2 3.96Å; A5-Y8 VanDerWaalsContact CB-CZ 3.44Å; A5-Y8 VanDerWaalsContact CB-OH 3.28Å; A5-Y8 WeakPolarHBondContact CB-OH 3.3Å; S6-Y8 WeakPolarHBondContact O-CD1 3.32Å; S6-Y8 PolarHBondContact O-N 3.29Å; Y8-F10 HydrophobicContact CE2-CD2 4.5Å; Y8-F10 PolarHBondContact O-N 2.94Å; Y8-F10 VanDerWaalsContact O-N 3.12Å; Y8-Y13 AromaticContact CD2-CD2 3.34Å; Y8-Y13 HydrophobicContact CD2-CD2 3.34Å; Y8-Y13 AromaticContact CD2-CE2 3.58Å; Y8-Y13 HydrophobicContact CD2-CE2 3.58Å; Y8-Y13 HydrophobicContact CD2-CG 4.13Å; Y8-Y13 AromaticContact CE2-CD2 3.72Å; Y8-Y13 HydrophobicContact CE2-CD2 3.72Å; Y8-Y13 HydrophobicContact CE2-CE2 4.36Å; Y8-Y13 HydrophobicContact CE2-CG 4.1Å; Y8-Y13 HydrophobicContact CG-CD2 4.32Å; Y8-Y13 HydrophobicContact CG-CE2 4.16Å; Y8-R79 VanDerWaalsContact CG-NH1 3.33Å
9T94.6Very high95.8Very high89 Ų8944.6 Ų44.655%0.54628%0.275SS..  trans-70102.7172.1-550000109.9T11 S12 Y13T9-T11 VanDerWaalsContact C-N 3.25Å; T9-T11 PolarHBondContact O-N 2.93Å; T9-S12 WeakPolarHBondContact CB-OG 3.49Å; T9-S12 WeakPolarHBondContact CG2-OG 3.49Å; T9-S12 WeakPolarHBondContact O-CB 3.43Å; T9-S12 PolarHBondContact O-N 2.87Å; T9-Y13 WeakPolarHBondContact O-CD2 3.42Å
10F95.3Very high95.9Very high5 Ų545.6 Ų45.62%0.02228%0.276CS..G310 helixtrans-53.7-39.1-174176.4-126.2000113.7A5 Y8 S12 Y13 M15 P34 V53 A60A5-F10 HydrophobicContact CB-CB 4.08Å; A5-F10 HydrophobicContact CB-CD2 3.44Å; A5-F10 VanDerWaalsContact CB-CD2 3.44Å; A5-F10 HydrophobicContact CB-CE2 4.18Å; A5-F10 HydrophobicContact CB-CG 4.03Å; Y8-F10 HydrophobicContact CE2-CD2 4.5Å; Y8-F10 PolarHBondContact O-N 2.94Å; Y8-F10 VanDerWaalsContact O-N 3.12Å; F10-S12 PolarHBondContact O-N 3.19Å; F10-Y13 PolarHBondContact O-N 2.8Å; F10-M15 HydrophobicContact CD2-CE 4.5Å; F10-M15 HydrophobicContact CE2-CE 3.95Å; F10-P34 HydrophobicContact CD1-CB 3.83Å; F10-P34 HydrophobicContact CD1-CG 4.33Å; F10-P34 HydrophobicContact CD2-CG 4.17Å; F10-P34 HydrophobicContact CE1-CB 3.52Å; F10-P34 HydrophobicContact CE1-CG 3.93Å; F10-P34 HydrophobicContact CE2-CB 4.25Å; F10-P34 HydrophobicContact CE2-CG 3.73Å; F10-P34 HydrophobicContact CG-CB 4.36Å; F10-P34 HydrophobicContact CG-CG 4.46Å; F10-P34 HydrophobicContact CZ-CB 3.75Å; F10-P34 HydrophobicContact CZ-CG 3.61Å; F10-V53 HydrophobicContact CE1-CB 4.3Å; F10-V53 HydrophobicContact CE1-CG1 4.3Å; F10-V53 HydrophobicContact CZ-CB 4.46Å; F10-V53 HydrophobicContact CZ-CG1 4.01Å; F10-A60 HydrophobicContact CE2-CB 4.38Å; F10-A60 HydrophobicContact CZ-CB 4Å
11T95.5Very high95.9Very high56 Ų5646 Ų4634%0.34427%0.273SS..G310 helixtrans-75.7-0.5-179.4570000114.8T9 P34 S35 K55T9-T11 VanDerWaalsContact C-N 3.25Å; T9-T11 PolarHBondContact O-N 2.93Å; T11-P34 HydrophobicContact CG2-CB 4.44Å; T11-S35 WeakPolarHBondContact O-CB 3.44Å; T11-K55 HydrophobicContact CG2-CD 4.33Å
12S93.7Very high95.8Very high58 Ų5849.1 Ų49.141%0.40629%0.294SS..G310 helixtrans-93.4-2.8176.1-57.80000113.2T9 F10T9-S12 WeakPolarHBondContact CB-OG 3.49Å; T9-S12 WeakPolarHBondContact CG2-OG 3.49Å; T9-S12 WeakPolarHBondContact O-CB 3.43Å; T9-S12 PolarHBondContact O-N 2.87Å; F10-S12 PolarHBondContact O-N 3.19Å
13Y94.6Very high95.6Very high53 Ų5349.8 Ų49.821%0.20831%0.313CS..SBendtrans-133.4140.7-173.3-63.4-97.9000110.9Y8 T9 F10 P34 R79 S80 T81Y8-Y13 AromaticContact CD2-CD2 3.34Å; Y8-Y13 HydrophobicContact CD2-CD2 3.34Å; Y8-Y13 AromaticContact CD2-CE2 3.58Å; Y8-Y13 HydrophobicContact CD2-CE2 3.58Å; Y8-Y13 HydrophobicContact CD2-CG 4.13Å; Y8-Y13 AromaticContact CE2-CD2 3.72Å; Y8-Y13 HydrophobicContact CE2-CD2 3.72Å; Y8-Y13 HydrophobicContact CE2-CE2 4.36Å; Y8-Y13 HydrophobicContact CE2-CG 4.1Å; Y8-Y13 HydrophobicContact CG-CD2 4.32Å; Y8-Y13 HydrophobicContact CG-CE2 4.16Å; T9-Y13 WeakPolarHBondContact O-CD2 3.42Å; F10-Y13 PolarHBondContact O-N 2.8Å; Y13-P34 WeakPolarHBondContact O-CD 3.38Å; Y13-P34 WeakPolarHBondContact O-CG 3.48Å; Y13-R79 HydrophobicContact CD1-CG 4.08Å; Y13-S80 CarbonylContact C-O 3.53Å; Y13-S80 WeakPolarHBondContact CA-O 3.39Å; Y13-S80 WeakPolarHBondContact CB-O 3.33Å; Y13-T81 HydrophobicContact CD1-CG2 3.49Å; Y13-T81 VanDerWaalsContact CD1-CG2 3.49Å; Y13-T81 HydrophobicContact CE1-CG2 3.27Å; Y13-T81 HydrophobicContact CG-CG2 4.5Å
14W95.9Very high95.4Very high23 Ų2353.8 Ų53.89%0.08733%0.33CS..EExtended strand (participates in β ladder)trans-71.9143.4168.6-72.759.2000109.4E31 D33 Y38 R79 S80 W82W14-E31 HydrophobicContact CE3-CB 4.07Å; W14-E31 HydrophobicContact CE3-CG 3.51Å; W14-E31 VanDerWaalsContact CZ3-CD 3.45Å; W14-E31 HydrophobicContact CZ3-CG 3.6Å; W14-D33 HydrophobicContact CD2-CB 4.07Å; W14-D33 HydrophobicContact CE3-CB 4.41Å; W14-D33 HydrophobicContact CH2-CB 4.41Å; W14-D33 HydrophobicContact CZ2-CB 4.01Å; W14-Y38 AromaticContact CH2-CD1 3.42Å; W14-Y38 HydrophobicContact CH2-CD1 3.42Å; W14-Y38 VanDerWaalsContact CH2-CD1 3.42Å; W14-Y38 AromaticContact CH2-CE1 3.77Å; W14-Y38 HydrophobicContact CH2-CE1 3.77Å; W14-Y38 HydrophobicContact CZ2-CD1 4.44Å; W14-Y38 AromaticContact CZ3-CD1 3.82Å; W14-Y38 HydrophobicContact CZ3-CD1 3.82Å; W14-Y38 HydrophobicContact CZ3-CE1 4.11Å; W14-R79 CarbonylContact O-C 3.54Å; W14-R79 VanDerWaalsContact O-CA 3.24Å; W14-R79 WeakPolarHBondContact O-CA 3.44Å; W14-S80 PolarHBondContact N-O 2.86Å; W14-S80 PolarHBondContact O-N 3.14Å; W14-W82 HydrophobicContact CZ2-CD2 4.41Å; W14-W82 AromaticContact CZ2-CE3 3.89Å; W14-W82 HydrophobicContact CZ2-CE3 3.89Å; W14-W82 AromaticContact CZ2-CH2 3.58Å; W14-W82 HydrophobicContact CZ2-CH2 3.58Å; W14-W82 HydrophobicContact CZ2-CZ2 4.12Å; W14-W82 AromaticContact CZ2-CZ3 3.46Å; W14-W82 HydrophobicContact CZ2-CZ3 3.46Å; W14-W82 VanDerWaalsContact CZ2-CZ3 3.46Å; W14-W82 AromaticContact NE1-CD1 3.97Å; W14-W82 AromaticContact NE1-CD2 3.28Å; W14-W82 VanDerWaalsContact NE1-CD2 3.28Å; W14-W82 AromaticContact NE1-CE2 3.18Å; W14-W82 AromaticContact NE1-CE3 3.64Å; W14-W82 AromaticContact NE1-CG 3.8Å; W14-W82 AromaticContact NE1-CH2 3.84Å; W14-W82 AromaticContact NE1-CZ2 3.48Å; W14-W82 AromaticContact NE1-CZ3 3.92Å; W14-W82 AromaticContact NE1-NE1 3.59Å
15M97.2Very high95.3Very high2 Ų249 Ų491%0.0133%0.325CS..EExtended strand (participates in β ladder)trans-110.5116.2175.3-170.26061.200110F10 E31 I32 A60 C77 A78 R79F10-M15 HydrophobicContact CD2-CE 4.5Å; F10-M15 HydrophobicContact CE2-CE 3.95Å; M15-E31 CarbonylContact O-C 3.54Å; M15-E31 WeakPolarHBondContact O-CA 2.99Å; M15-I32 HydrophobicContact CB-CG2 4.06Å; M15-I32 PolarHBondContact N-O 2.91Å; M15-I32 PolarHBondContact O-N 2.88Å; M15-A60 HydrophobicContact CB-CB 4.1Å; M15-A60 HydrophobicContact CG-CB 3.58Å; M15-C77 HydrophobicContact SD-CB 3.86Å; M15-A78 VanDerWaalsContact SD-O 3.34Å; M15-R79 HydrophobicContact CE-CB 4.25Å
16H97.5Very high95.4Very high12 Ų1253 Ų536%0.05635%0.345CS..EExtended strand (participates in β ladder)trans-99.5151.1178.7-52.8-99.2000111.1W28 G30 E31 C77 A78 S80 M86H16-W28 AromaticContact CG-NE1 4Å; H16-W28 AromaticContact ND1-NE1 3.43Å; H16-W28 PolarHBondContact ND1-NE1 3.03Å; H16-G30 WeakPolarHBondContact CA-O 3.2Å; H16-E31 IonicContact CE1-OE2 3.28Å; H16-E31 PolarHBondContact CE1-OE2 3.01Å; H16-E31 WeakPolarHBondContact ND1-CB 3.25Å; H16-E31 IonicContact ND1-OE2 2.75Å; H16-E31 PolarHBondContact ND1-OE2 3.14Å; H16-E31 IonicContact NE2-OE2 3.4Å; H16-C77 CarbonylContact O-C 3.6Å; H16-C77 VanDerWaalsContact O-CA 3.24Å; H16-C77 WeakPolarHBondContact O-CA 3.47Å; H16-A78 PolarHBondContact N-O 2.79Å; H16-A78 PolarHBondContact O-N 2.8Å; H16-S80 VanDerWaalsContact NE2-CB 3.25Å; H16-S80 WeakPolarHBondContact NE2-CB 3.4Å; H16-S80 PolarHBondContact NE2-OG 2.7Å; H16-M86 HydrophobicContact CB-CE 3.81Å; H16-M86 HydrophobicContact CB-SD 4.19Å
17W98.2Very high95.5Very high1 Ų150 Ų500%0.00432%0.32CS..EExtended strand (participates in β ladder)trans-119134.9172.6-6892.7000110.3V1 C3 I29 G30 L51 A60 M62 Y76 C77V1-W17 HydrophobicContact CB-CH2 3.95Å; V1-W17 HydrophobicContact CB-CZ3 3.72Å; V1-W17 HydrophobicContact CG1-CH2 3.84Å; V1-W17 HydrophobicContact CG1-CZ3 3.45Å; V1-W17 VanDerWaalsContact CG1-CZ3 3.45Å; V1-W17 WeakPolarHBondContact O-CH2 3.45Å; C3-W17 HydrophobicContact CB-CH2 3.76Å; C3-W17 HydrophobicContact CB-CZ2 4.05Å; W17-I29 HydrophobicContact CB-CB 4.13Å; W17-I29 HydrophobicContact CB-CD1 4.25Å; W17-I29 WeakPolarHBondContact O-CB 3.18Å; W17-I29 PolarHBondContact O-N 3.27Å; W17-G30 PolarHBondContact N-O 2.92Å; W17-L51 VanDerWaalsContact CD1-CD2 3.43Å; W17-L51 HydrophobicContact CG-CD2 4.07Å; W17-A60 HydrophobicContact CZ2-CB 4.35Å; W17-M62 HydrophobicContact CB-SD 3.84Å; W17-M62 HydrophobicContact CD2-CB 3.59Å; W17-M62 HydrophobicContact CD2-CE 4.32Å; W17-M62 HydrophobicContact CD2-CG 4.4Å; W17-M62 HydrophobicContact CD2-SD 4.09Å; W17-M62 HydrophobicContact CE3-CB 3.98Å; W17-M62 HydrophobicContact CE3-CE 3.86Å; W17-M62 HydrophobicContact CE3-SD 4.22Å; W17-M62 HydrophobicContact CG-CB 4.01Å; W17-M62 HydrophobicContact CG-CG 4.46Å; W17-M62 HydrophobicContact CG-SD 3.95Å; W17-M62 HydrophobicContact CH2-CB 4.22Å; W17-M62 HydrophobicContact CZ2-CB 3.86Å; W17-M62 HydrophobicContact CZ3-CB 4.29Å; W17-M62 HydrophobicContact CZ3-CE 4.38Å; W17-Y76 WeakPolarHBondContact CA-O 3.48Å; W17-C77 HydrophobicContact CD2-CB 4.49Å; W17-C77 HydrophobicContact CE3-CB 4.16Å; W17-C77 HydrophobicContact CH2-CB 4.2Å; W17-C77 HydrophobicContact CZ3-CB 3.99Å
18V98Very high95.7Very high4 Ų449 Ų492%0.02429%0.288CS..EExtended strand (participates in β ladder)trans-137.4135.8-174.2-1760000109.5L26 E27 Y75 Y76 M86 W89V18-L26 HydrophobicContact CG1-CB 3.78Å; V18-L26 HydrophobicContact CG1-CD2 3.83Å; V18-L26 HydrophobicContact CG1-CG 4.3Å; V18-E27 CarbonylContact C-O 3.56Å; V18-E27 WeakPolarHBondContact CA-O 3.39Å; V18-Y75 CarbonylContact O-C 3.46Å; V18-Y75 WeakPolarHBondContact O-CA 3.12Å; V18-Y76 PolarHBondContact N-O 3.22Å; V18-Y76 PolarHBondContact O-N 2.98Å; V18-M86 HydrophobicContact CG2-CE 4.49Å; V18-M86 HydrophobicContact CG2-SD 4.28Å; V18-W89 HydrophobicContact CB-CH2 4.12Å; V18-W89 HydrophobicContact CB-CZ3 3.81Å; V18-W89 HydrophobicContact CG1-CH2 4.1Å; V18-W89 HydrophobicContact CG1-CZ3 4.01Å; V18-W89 HydrophobicContact CG2-CH2 3.73Å; V18-W89 HydrophobicContact CG2-CZ3 3.82Å
19K97.1Very high96Very high0 Ų046.8 Ų46.80%028%0.279CS..EExtended strand (participates in β ladder)trans-103.9140.7176.2-177.4-176.5177.7-171.60109.6E27 I29 F45 E70 D71 A73 Y75K19-E27 HydrophobicContact CB-CB 4.39Å; K19-E27 PolarHBondContact N-O 3.11Å; K19-E27 PolarHBondContact O-N 3.4Å; K19-I29 HydrophobicContact CB-CD1 4.01Å; K19-I29 HydrophobicContact CB-CG1 4.18Å; K19-F45 HydrophobicContact CD-CE1 4.15Å; K19-F45 HydrophobicContact CD-CZ 4.17Å; K19-E70 PolarHBondContact NZ-O 3.43Å; K19-D71 IonicContact NZ-OD1 3.1Å; K19-D71 PolarHBondContact NZ-OD1 2.86Å; K19-A73 HydrophobicContact CD-CB 4.09Å; K19-A73 VanDerWaalsContact CE-CB 3.5Å; K19-A73 HydrophobicContact CG-CB 3.46Å; K19-A73 VanDerWaalsContact CG-CB 3.46Å; K19-Y75 HydrophobicContact CB-CD1 4.16Å; K19-Y75 HydrophobicContact CB-CE1 3.96Å; K19-Y75 HydrophobicContact CD-CE1 4.08Å; K19-Y75 HydrophobicContact CG-CD1 4.32Å; K19-Y75 HydrophobicContact CG-CE1 3.85Å
20Q97.8Very high96.1Very high64 Ų6442.5 Ų42.530%0.29925%0.253SS..EExtended strand (participates in β ladder)trans-132.2117.4169.7-166.1-177.725.100110.5L26 A73 V74 Y76Q20-L26 HydrophobicContact CB-CD2 3.95Å; Q20-L26 HydrophobicContact CG-CD2 4.08Å; Q20-A73 WeakPolarHBondContact O-CA 3.1Å; Q20-A73 VanDerWaalsContact O-CB 3.27Å; Q20-A73 WeakPolarHBondContact O-CB 3.48Å; Q20-V74 PolarHBondContact N-O 3Å; Q20-V74 PolarHBondContact O-N 3.28Å; Q20-Y76 HydrophobicContact CB-CD2 4.45Å; Q20-Y76 HydrophobicContact CB-CE2 3.72Å; Q20-Y76 PolarHBondContact OE1-OH 2.81Å
21R96.2Very high96.2Very high54 Ų5443.7 Ų43.720%0.20426%0.259CS..  trans-85.1151.5171.3-54.7-174.4-149.7-162.9-3.5109.9G23 Q24 E27 E70 A73R21-G23 PolarHBondContact O-N 3.02Å; R21-Q24 HydrophobicContact CB-CB 4.05Å; R21-Q24 HydrophobicContact CB-CG 4.05Å; R21-Q24 PolarHBondContact O-N 2.87Å; R21-E27 IonicContact CZ-OE1 2.57Å; R21-E27 IonicContact NE-OE1 3.24Å; R21-E27 PolarHBondContact NE-OE1 2.9Å; R21-E27 IonicContact NH2-OE1 2.86Å; R21-E27 PolarHBondContact NH2-OE1 3.07Å; R21-E70 VanDerWaalsContact CZ-O 3.29Å; R21-E70 PolarHBondContact NH1-O 2.89Å; R21-A73 HydrophobicContact CG-CB 4.23Å
22P93.3Very high96.3Very high118 Ų11841.1 Ų41.177%0.76624%0.243SC*.THydrogen-bonded Turntrans-52.5125.6173.3-25.634.8000111.3Q24P22-Q24 PolarHBondContact O-N 2.83Å
23G93.8Very high96.4Very high92 Ų9238.4 Ų38.495%0.94822%0.224SC*.THydrogen-bonded Turntrans73.25-179.700000115.9R21R21-G23 PolarHBondContact O-N 3.02Å
24Q94.7Very high96.5Very high100 Ų10035.9 Ų35.947%0.46721%0.214SC..SBendtrans-112.4161.8176.1-58.7-168-0.700112.1R21 P22R21-Q24 HydrophobicContact CB-CB 4.05Å; R21-Q24 HydrophobicContact CB-CG 4.05Å; R21-Q24 PolarHBondContact O-N 2.87Å; P22-Q24 PolarHBondContact O-N 2.83Å
25G94.9Very high96.5Very high55 Ų5537.1 Ų37.157%0.56723%0.226SC*.  trans-68173.8173.300000113.1
26L96.3Very high96.5Very high95 Ų9541.7 Ų41.750%0.49725%0.251SS..EExtended strand (participates in β ladder)trans-71.8127.4174.1-66.1171.3000110.3V18 Q20 Y76 W89V18-L26 HydrophobicContact CG1-CB 3.78Å; V18-L26 HydrophobicContact CG1-CD2 3.83Å; V18-L26 HydrophobicContact CG1-CG 4.3Å; Q20-L26 HydrophobicContact CB-CD2 3.95Å; Q20-L26 HydrophobicContact CG-CD2 4.08Å; L26-Y76 HydrophobicContact CD2-CE2 4.46Å; L26-W89 HydrophobicContact CD1-CH2 3.99Å; L26-W89 HydrophobicContact CD1-CZ3 4.44Å
27E96.8Very high96.4Very high34 Ų3444 Ų4416%0.15927%0.268CS..EExtended strand (participates in β ladder)trans-107.5112.7173.8-62.9-167.8-92.100109.4V18 K19 R21 I29 K44 F45V18-E27 CarbonylContact C-O 3.56Å; V18-E27 WeakPolarHBondContact CA-O 3.39Å; K19-E27 HydrophobicContact CB-CB 4.39Å; K19-E27 PolarHBondContact N-O 3.11Å; K19-E27 PolarHBondContact O-N 3.4Å; R21-E27 IonicContact CZ-OE1 2.57Å; R21-E27 IonicContact NE-OE1 3.24Å; R21-E27 PolarHBondContact NE-OE1 2.9Å; R21-E27 IonicContact NH2-OE1 2.86Å; R21-E27 PolarHBondContact NH2-OE1 3.07Å; E27-I29 PolarHBondContact O-N 2.83Å; E27-K44 IonicContact OE2-NZ 3.34Å; E27-F45 HydrophobicContact CB-CE2 4.47Å; E27-F45 HydrophobicContact CB-CZ 4.44Å
28W97Very high96.3Very high67 Ų6750 Ų5025%0.25429%0.292SS..EExtended strand (participates in β ladder)trans-70.4128.5174.6-17873.6000110.9H16 G30 E31 N42H16-W28 AromaticContact CG-NE1 4Å; H16-W28 AromaticContact ND1-NE1 3.43Å; H16-W28 PolarHBondContact ND1-NE1 3.03Å; W28-G30 PolarHBondContact NE1-O 3.34Å; W28-E31 HydrophobicContact CH2-CG 4.4Å; W28-E31 HydrophobicContact CZ2-CB 3.87Å; W28-E31 HydrophobicContact CZ2-CG 3.73Å; W28-N42 HydrophobicContact CE3-CB 3.78Å; W28-N42 HydrophobicContact CZ3-CB 3.99Å; W28-N42 WeakPolarHBondContact O-CB 3.47Å; W28-N42 PolarHBondContact O-ND2 2.94Å
29I97.7Very high96.3Very high0 Ų052.1 Ų52.10%031%0.305CS..EExtended strand (participates in β ladder)trans-92.7-48.6-177.4-59.8175.1000110.3W17 K19 E27 N42 F45 A49 M62 Y75W17-I29 HydrophobicContact CB-CB 4.13Å; W17-I29 HydrophobicContact CB-CD1 4.25Å; W17-I29 WeakPolarHBondContact O-CB 3.18Å; W17-I29 PolarHBondContact O-N 3.27Å; K19-I29 HydrophobicContact CB-CD1 4.01Å; K19-I29 HydrophobicContact CB-CG1 4.18Å; E27-I29 PolarHBondContact O-N 2.83Å; I29-N42 WeakPolarHBondContact O-CB 3.39Å; I29-N42 PolarHBondContact O-N 2.92Å; I29-F45 HydrophobicContact CB-CD2 4.29Å; I29-F45 HydrophobicContact CB-CG 4.22Å; I29-F45 HydrophobicContact CG1-CD1 4.2Å; I29-F45 HydrophobicContact CG1-CD2 4.28Å; I29-F45 HydrophobicContact CG1-CE1 4.12Å; I29-F45 HydrophobicContact CG1-CE2 4.19Å; I29-F45 HydrophobicContact CG1-CG 4.27Å; I29-F45 HydrophobicContact CG1-CZ 4.11Å; I29-F45 HydrophobicContact CG2-CB 3.73Å; I29-F45 HydrophobicContact CG2-CD1 4.06Å; I29-F45 HydrophobicContact CG2-CD2 4.33Å; I29-F45 HydrophobicContact CG2-CG 3.79Å; I29-A49 HydrophobicContact CG2-CB 3.73Å; I29-M62 HydrophobicContact CD1-CE 4.12Å; I29-M62 HydrophobicContact CD1-SD 3.59Å; I29-M62 VanDerWaalsContact CD1-SD 3.59Å; I29-M62 HydrophobicContact CG2-SD 4.01Å; I29-Y75 HydrophobicContact CD1-CD1 3.7Å; I29-Y75 HydrophobicContact CD1-CE1 3.75Å
30G97.2Very high96.3Very high0 Ų055.1 Ų55.10%032%0.321CS..EExtended strand (participates in β ladder)trans169.3179.7-172.100000111.8H16 W17 W28 N40H16-G30 WeakPolarHBondContact CA-O 3.2Å; W17-G30 PolarHBondContact N-O 2.92Å; W28-G30 PolarHBondContact NE1-O 3.34Å; G30-N40 CarbonylContact C-O 3.47Å; G30-N40 WeakPolarHBondContact CA-O 3.4Å
31E97Very high96.2Very high29 Ų2954.3 Ų54.314%0.13632%0.315CS..EExtended strand (participates in β ladder)trans-144.9155.8179.766.2-165.4163.900111.2W14 M15 H16 W28 T39 N40 L51W14-E31 HydrophobicContact CE3-CB 4.07Å; W14-E31 HydrophobicContact CE3-CG 3.51Å; W14-E31 VanDerWaalsContact CZ3-CD 3.45Å; W14-E31 HydrophobicContact CZ3-CG 3.6Å; M15-E31 CarbonylContact O-C 3.54Å; M15-E31 WeakPolarHBondContact O-CA 2.99Å; H16-E31 IonicContact CE1-OE2 3.28Å; H16-E31 PolarHBondContact CE1-OE2 3.01Å; H16-E31 WeakPolarHBondContact ND1-CB 3.25Å; H16-E31 IonicContact ND1-OE2 2.75Å; H16-E31 PolarHBondContact ND1-OE2 3.14Å; H16-E31 IonicContact NE2-OE2 3.4Å; W28-E31 HydrophobicContact CH2-CG 4.4Å; W28-E31 HydrophobicContact CZ2-CB 3.87Å; W28-E31 HydrophobicContact CZ2-CG 3.73Å; E31-T39 WeakPolarHBondContact O-CA 3.46Å; E31-N40 HydrophobicContact CG-CB 3.87Å; E31-N40 PolarHBondContact N-O 2.95Å; E31-N40 PolarHBondContact O-N 3.12Å; E31-N40 WeakPolarHBondContact OE1-CB 3.19Å; E31-N40 PolarHBondContact OE1-ND2 3.35Å; E31-L51 WeakPolarHBondContact O-CD1 3.09Å
32I97.6Very high96.2Very high3 Ų354 Ų542%0.01532%0.317CS..EExtended strand (participates in β ladder)trans-134.2132.7173.4-174.9158.9000109.2M15 P34 Y38 T39 L51 V53M15-I32 HydrophobicContact CB-CG2 4.06Å; M15-I32 PolarHBondContact N-O 2.91Å; M15-I32 PolarHBondContact O-N 2.88Å; I32-P34 WeakPolarHBondContact O-CD 3.24Å; I32-Y38 CarbonylContact C-O 3.57Å; I32-Y38 VanDerWaalsContact CA-O 3.29Å; I32-Y38 WeakPolarHBondContact CA-O 3.05Å; I32-T39 HydrophobicContact CB-CG2 3.91Å; I32-T39 HydrophobicContact CD1-CG2 3.6Å; I32-T39 HydrophobicContact CG1-CG2 3.7Å; I32-L51 HydrophobicContact CB-CB 4.14Å; I32-L51 HydrophobicContact CB-CD1 4.43Å; I32-L51 HydrophobicContact CD1-CB 4.23Å; I32-L51 HydrophobicContact CG2-CB 4.39Å; I32-V53 HydrophobicContact CD1-CG1 3.83Å; I32-V53 HydrophobicContact CD1-CG2 4.22Å; I32-V53 HydrophobicContact CG1-CG1 3.99Å; I32-V53 HydrophobicContact CG2-CG1 3.83Å
33D96.6Very high96.3Very high0 Ų055.1 Ų55.10%031%0.313CS..  trans-82.4114.5166-175.9-3.9000108.8W14 S35 S37 Y38 W82W14-D33 HydrophobicContact CD2-CB 4.07Å; W14-D33 HydrophobicContact CE3-CB 4.41Å; W14-D33 HydrophobicContact CH2-CB 4.41Å; W14-D33 HydrophobicContact CZ2-CB 4.01Å; D33-S35 PolarHBondContact O-N 3.23Å; D33-S35 WeakPolarHBondContact OD1-CB 3.43Å; D33-S35 PolarHBondContact OD1-N 3.47Å; D33-S35 PolarHBondContact OD1-OG 3.43Å; D33-S35 VanDerWaalsContact OD1-OG 3.14Å; D33-S35 PolarHBondContact OD2-OG 2.88Å; D33-S37 WeakPolarHBondContact O-CA 3.25Å; D33-S37 PolarHBondContact O-N 2.75Å; D33-Y38 PolarHBondContact N-O 2.57Å; D33-W82 WeakPolarHBondContact OD2-CZ2 3.5Å
34P96.7Very high96.3Very high0 Ų058 Ų580%030%0.299CS..THydrogen-bonded Turntrans-66.6-13.9176.4-15.731.1000113.7F10 T11 Y13 I32 V53 K55F10-P34 HydrophobicContact CD1-CB 3.83Å; F10-P34 HydrophobicContact CD1-CG 4.33Å; F10-P34 HydrophobicContact CD2-CG 4.17Å; F10-P34 HydrophobicContact CE1-CB 3.52Å; F10-P34 HydrophobicContact CE1-CG 3.93Å; F10-P34 HydrophobicContact CE2-CB 4.25Å; F10-P34 HydrophobicContact CE2-CG 3.73Å; F10-P34 HydrophobicContact CG-CB 4.36Å; F10-P34 HydrophobicContact CG-CG 4.46Å; F10-P34 HydrophobicContact CZ-CB 3.75Å; F10-P34 HydrophobicContact CZ-CG 3.61Å; T11-P34 HydrophobicContact CG2-CB 4.44Å; Y13-P34 WeakPolarHBondContact O-CD 3.38Å; Y13-P34 WeakPolarHBondContact O-CG 3.48Å; I32-P34 WeakPolarHBondContact O-CD 3.24Å; P34-V53 HydrophobicContact CB-CB 4.47Å; P34-V53 HydrophobicContact CB-CG1 4.04Å; P34-V53 HydrophobicContact CG-CG1 4.21Å; P34-K55 WeakPolarHBondContact O-CD 3.28Å; P34-K55 WeakPolarHBondContact O-CE 3.24Å; P34-K55 PolarHBondContact O-NZ 2.67Å
35S95.7Very high96.3Very high50 Ų5053.6 Ų53.635%0.3528%0.278SS..THydrogen-bonded Turntrans-69.4-47.5-179.990.20000112.1T11 D33 K55T11-S35 WeakPolarHBondContact O-CB 3.44Å; D33-S35 PolarHBondContact O-N 3.23Å; D33-S35 WeakPolarHBondContact OD1-CB 3.43Å; D33-S35 PolarHBondContact OD1-N 3.47Å; D33-S35 PolarHBondContact OD1-OG 3.43Å; D33-S35 VanDerWaalsContact OD1-OG 3.14Å; D33-S35 PolarHBondContact OD2-OG 2.88Å; S35-K55 PolarHBondContact O-NZ 2.79Å
36D95.9Very high96.2Very high98 Ų9857.7 Ų57.752%0.52428%0.28SS..THydrogen-bonded Turntrans-126.7-0.4-175.666.14.4000113.7Y38D36-Y38 PolarHBondContact O-N 3.34Å; D36-Y38 WeakPolarHBondContact OD1-CB 3.03Å; D36-Y38 PolarHBondContact OD1-N 2.89Å
37S96.1Very high95.9Very high59 Ų5956.6 Ų56.641%0.41329%0.292SS..  trans65.919-175.9-36.60000114.1D33 T39D33-S37 WeakPolarHBondContact O-CA 3.25Å; D33-S37 PolarHBondContact O-N 2.75Å; S37-T39 PolarHBondContact O-N 2.83Å
38Y96.7Very high95.9Very high128 Ų12857.3 Ų57.350%0.50230%0.295SS..  trans-59.7135.3170.6178.3-93.9000109.9W14 I32 D33 D36 N40W14-Y38 AromaticContact CH2-CD1 3.42Å; W14-Y38 HydrophobicContact CH2-CD1 3.42Å; W14-Y38 VanDerWaalsContact CH2-CD1 3.42Å; W14-Y38 AromaticContact CH2-CE1 3.77Å; W14-Y38 HydrophobicContact CH2-CE1 3.77Å; W14-Y38 HydrophobicContact CZ2-CD1 4.44Å; W14-Y38 AromaticContact CZ3-CD1 3.82Å; W14-Y38 HydrophobicContact CZ3-CD1 3.82Å; W14-Y38 HydrophobicContact CZ3-CE1 4.11Å; I32-Y38 CarbonylContact C-O 3.57Å; I32-Y38 VanDerWaalsContact CA-O 3.29Å; I32-Y38 WeakPolarHBondContact CA-O 3.05Å; D33-Y38 PolarHBondContact N-O 2.57Å; D36-Y38 PolarHBondContact O-N 3.34Å; D36-Y38 WeakPolarHBondContact OD1-CB 3.03Å; D36-Y38 PolarHBondContact OD1-N 2.89Å; Y38-N40 HydrophobicContact CE1-CB 4.04Å
39T97.4Very high95.9Very high48 Ų4854.2 Ų54.229%0.29428%0.284SS..EExtended strand (participates in β ladder)trans-124.8142.2-179.851.80000111.2E31 I32 S37 Y41 L51E31-T39 WeakPolarHBondContact O-CA 3.46Å; I32-T39 HydrophobicContact CB-CG2 3.91Å; I32-T39 HydrophobicContact CD1-CG2 3.6Å; I32-T39 HydrophobicContact CG1-CG2 3.7Å; S37-T39 PolarHBondContact O-N 2.83Å; T39-Y41 HydrophobicContact CG2-CE2 4.49Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.37Å; T39-L51 HydrophobicContact CG2-CB 4.05Å
40N96.3Very high95.9Very high63 Ų6357.5 Ų57.534%0.33730%0.304SS..EExtended strand (participates in β ladder)trans-132.7144.1172.4-179.928000109.2G30 E31 Y38G30-N40 CarbonylContact C-O 3.47Å; G30-N40 WeakPolarHBondContact CA-O 3.4Å; E31-N40 HydrophobicContact CG-CB 3.87Å; E31-N40 PolarHBondContact N-O 2.95Å; E31-N40 PolarHBondContact O-N 3.12Å; E31-N40 WeakPolarHBondContact OE1-CB 3.19Å; E31-N40 PolarHBondContact OE1-ND2 3.35Å; Y38-N40 HydrophobicContact CE1-CB 4.04Å
41Y97.4Very high95.9Very high48 Ų4857.9 Ų57.919%0.18831%0.306CS..EExtended strand (participates in β ladder)trans-132.6146-170.4-66.2-91.4000110.8T39 A49 L51T39-Y41 HydrophobicContact CG2-CE2 4.49Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.37Å; Y41-A49 HydrophobicContact CE1-CB 4.33Å; Y41-A49 VanDerWaalsContact CE1-O 3.26Å; Y41-A49 WeakPolarHBondContact CE1-O 3.37Å; Y41-L51 HydrophobicContact CE1-CD1 4.01Å; Y41-L51 HydrophobicContact CE1-CG 3.68Å; Y41-L51 PolarHBondContact OH-N 2.76Å
42N96.4Very high96Very high46 Ų4659.9 Ų59.925%0.24632%0.32CS..  trans-67.7134.6157.8-176.6-26.2000109W28 I29 K44 F45 K46W28-N42 HydrophobicContact CE3-CB 3.78Å; W28-N42 HydrophobicContact CZ3-CB 3.99Å; W28-N42 WeakPolarHBondContact O-CB 3.47Å; W28-N42 PolarHBondContact O-ND2 2.94Å; I29-N42 WeakPolarHBondContact O-CB 3.39Å; I29-N42 PolarHBondContact O-N 2.92Å; N42-K44 PolarHBondContact O-N 2.92Å; N42-K44 VanDerWaalsContact O-N 3.08Å; N42-K44 PolarHBondContact OD1-N 3.16Å; N42-K44 VanDerWaalsContact OD1-N 3.12Å; N42-F45 HydrophobicContact CB-CD2 4.04Å; N42-F45 PolarHBondContact O-N 3.08Å; N42-K46 PolarHBondContact O-N 3.23Å; N42-K46 VanDerWaalsContact O-N 3.16Å
43Q95.3Very high96Very high143 Ų14361.1 Ų61.167%0.66833%0.327SS*.G310 helixtrans-53.4-34-178.4-66.9-65.5-11.800113.1F45 K46Q43-F45 PolarHBondContact O-N 3.1Å; Q43-K46 PolarHBondContact O-N 3.1Å
44K92.8Very high96.1Very high152 Ų15263.7 Ų63.766%0.66134%0.341SS*.G310 helixtrans-61.8-26.5177.5-68.4-176.2178.9-179.20114E27 N42E27-K44 IonicContact OE2-NZ 3.34Å; N42-K44 PolarHBondContact O-N 2.92Å; N42-K44 VanDerWaalsContact O-N 3.08Å; N42-K44 PolarHBondContact OD1-N 3.16Å; N42-K44 VanDerWaalsContact OD1-N 3.12Å
45F94.3Very high96Very high8 Ų868.6 Ų68.64%0.03536%0.363CS..G310 helixtrans-110.6-4-175.1-62.9-84.3000112.9K19 E27 I29 N42 Q43 G47 K48 A49K19-F45 HydrophobicContact CD-CE1 4.15Å; K19-F45 HydrophobicContact CD-CZ 4.17Å; E27-F45 HydrophobicContact CB-CE2 4.47Å; E27-F45 HydrophobicContact CB-CZ 4.44Å; I29-F45 HydrophobicContact CB-CD2 4.29Å; I29-F45 HydrophobicContact CB-CG 4.22Å; I29-F45 HydrophobicContact CG1-CD1 4.2Å; I29-F45 HydrophobicContact CG1-CD2 4.28Å; I29-F45 HydrophobicContact CG1-CE1 4.12Å; I29-F45 HydrophobicContact CG1-CE2 4.19Å; I29-F45 HydrophobicContact CG1-CG 4.27Å; I29-F45 HydrophobicContact CG1-CZ 4.11Å; I29-F45 HydrophobicContact CG2-CB 3.73Å; I29-F45 HydrophobicContact CG2-CD1 4.06Å; I29-F45 HydrophobicContact CG2-CD2 4.33Å; I29-F45 HydrophobicContact CG2-CG 3.79Å; N42-F45 HydrophobicContact CB-CD2 4.04Å; N42-F45 PolarHBondContact O-N 3.08Å; Q43-F45 PolarHBondContact O-N 3.1Å; F45-G47 PolarHBondContact O-N 2.86Å; F45-K48 PolarHBondContact O-N 3.24Å; F45-A49 HydrophobicContact CB-CB 4.46Å; F45-A49 PolarHBondContact O-N 2.98Å
46K92.4Very high96Very high140 Ų14071.4 Ų71.461%0.60938%0.382SS*.BIsolated β-bridgetrans-61.1122.3175.4-166.2173.2-176177.30109.4N42 Q43 K48N42-K46 PolarHBondContact O-N 3.23Å; N42-K46 VanDerWaalsContact O-N 3.16Å; Q43-K46 PolarHBondContact O-N 3.1Å; K46-K48 VanDerWaalsContact C-N 3.29Å; K46-K48 PolarHBondContact O-N 2.97Å
47G91.8Very high96.1Very high72 Ų7268.4 Ų68.474%0.74237%0.369SS*.THydrogen-bonded Turntrans85.9-11.7-175.500000115.2F45F45-G47 PolarHBondContact O-N 2.86Å
48K94.8Very high96.2Very high49 Ų4967.5 Ų67.521%0.21336%0.363CS..THydrogen-bonded Turntrans-100-33.4174.3-166.1174.1-167.31700112.8F45 K46 L64 S65 D71F45-K48 PolarHBondContact O-N 3.24Å; K46-K48 VanDerWaalsContact C-N 3.29Å; K46-K48 PolarHBondContact O-N 2.97Å; K48-L64 WeakPolarHBondContact O-CA 3.48Å; K48-S65 WeakPolarHBondContact CG-O 3.37Å; K48-S65 PolarHBondContact O-N 2.83Å; K48-S65 PolarHBondContact O-OG 2.03Å; K48-D71 WeakPolarHBondContact CE-OD1 3.29Å; K48-D71 WeakPolarHBondContact CE-OD2 3.39Å; K48-D71 IonicContact NZ-OD1 3.49Å; K48-D71 PolarHBondContact NZ-OD1 2.87Å; K48-D71 IonicContact NZ-OD2 3.69Å; K48-D71 PolarHBondContact NZ-OD2 2.86Å
49A97.1Very high96.2Very high3 Ų361.9 Ų61.93%0.02534%0.342CS..EExtended strand (participates in β ladder)trans-109.7137.9175.500000110.4I29 Y41 F45 M62 Q63 L64I29-A49 HydrophobicContact CG2-CB 3.73Å; Y41-A49 HydrophobicContact CE1-CB 4.33Å; Y41-A49 VanDerWaalsContact CE1-O 3.26Å; Y41-A49 WeakPolarHBondContact CE1-O 3.37Å; F45-A49 HydrophobicContact CB-CB 4.46Å; F45-A49 PolarHBondContact O-N 2.98Å; A49-M62 HydrophobicContact CB-CG 4.3Å; A49-M62 HydrophobicContact CB-SD 4.44Å; A49-Q63 CarbonylContact C-O 3.59Å; A49-Q63 WeakPolarHBondContact CA-O 2.93Å; A49-L64 HydrophobicContact CB-CD2 3.99Å
50T98.1Very high96.3Very high68 Ų6859.6 Ų59.642%0.41733%0.328SS..EExtended strand (participates in β ladder)trans-119.3121.9168-58.50000108.3T52 M62 Q63T50-T52 HydrophobicContact CG2-CG2 4.3Å; T50-M62 WeakPolarHBondContact O-CA 3.22Å; T50-Q63 PolarHBondContact N-O 2.9Å; T50-Q63 PolarHBondContact O-N 2.88Å
51L98.4Very high96.4Very high9 Ų960.6 Ų60.65%0.04733%0.327CS..EExtended strand (participates in β ladder)trans-100.3133.2178.8-51.8-175.4000110.4W17 E31 I32 T39 Y41 Y61 M62W17-L51 VanDerWaalsContact CD1-CD2 3.43Å; W17-L51 HydrophobicContact CG-CD2 4.07Å; E31-L51 WeakPolarHBondContact O-CD1 3.09Å; I32-L51 HydrophobicContact CB-CB 4.14Å; I32-L51 HydrophobicContact CB-CD1 4.43Å; I32-L51 HydrophobicContact CD1-CB 4.23Å; I32-L51 HydrophobicContact CG2-CB 4.39Å; T39-L51 HydrophobicContact CG2-CB 4.05Å; Y41-L51 HydrophobicContact CE1-CD1 4.01Å; Y41-L51 HydrophobicContact CE1-CG 3.68Å; Y41-L51 PolarHBondContact OH-N 2.76Å; L51-Y61 WeakPolarHBondContact CA-O 3.35Å; L51-M62 HydrophobicContact CD2-CB 3.69Å; L51-M62 HydrophobicContact CD2-CG 3.63Å; L51-M62 HydrophobicContact CD2-SD 4.36Å
52T98.3Very high96.4Very high70 Ų7058.4 Ų58.443%0.42932%0.319SS..EExtended strand (participates in β ladder)trans-139.8164.117663.90000110.9T50 Y61T50-T52 HydrophobicContact CG2-CG2 4.3Å; T52-Y61 PolarHBondContact N-O 2.73Å; T52-Y61 PolarHBondContact O-N 2.8Å
53V98.1Very high96.5Very high29 Ų2962.6 Ų62.618%0.17634%0.337CS..EExtended strand (participates in β ladder)trans-134.5144.8176.8-70.60000110.6F10 I32 P34 T59 A60F10-V53 HydrophobicContact CE1-CB 4.3Å; F10-V53 HydrophobicContact CE1-CG1 4.3Å; F10-V53 HydrophobicContact CZ-CB 4.46Å; F10-V53 HydrophobicContact CZ-CG1 4.01Å; I32-V53 HydrophobicContact CD1-CG1 3.83Å; I32-V53 HydrophobicContact CD1-CG2 4.22Å; I32-V53 HydrophobicContact CG1-CG1 3.99Å; I32-V53 HydrophobicContact CG2-CG1 3.83Å; P34-V53 HydrophobicContact CB-CB 4.47Å; P34-V53 HydrophobicContact CB-CG1 4.04Å; P34-V53 HydrophobicContact CG-CG1 4.21Å; V53-T59 WeakPolarHBondContact CA-O 3.35Å; V53-A60 HydrophobicContact CG1-CB 4.16Å
54D97.6Very high96.5Very high54 Ų5457.2 Ų57.229%0.28931%0.313SS..EExtended strand (participates in β ladder)trans-115.3107.1163.9173.210.8000108.5S56 S57 S58 T59 Y61D54-S56 VanDerWaalsContact C-N 3.3Å; D54-S56 PolarHBondContact O-N 3.04Å; D54-S56 WeakPolarHBondContact OD1-CB 3.15Å; D54-S56 PolarHBondContact OD1-N 2.86Å; D54-S56 PolarHBondContact OD1-OG 2.94Å; D54-S56 PolarHBondContact OD2-OG 2.69Å; D54-S57 PolarHBondContact OD1-N 2.93Å; D54-S57 VanDerWaalsContact OD2-CB 3.27Å; D54-S57 WeakPolarHBondContact OD2-CB 2.99Å; D54-S57 PolarHBondContact OD2-OG 3.02Å; D54-S58 WeakPolarHBondContact O-CA 3.42Å; D54-S58 PolarHBondContact O-N 2.84Å; D54-T59 PolarHBondContact N-O 2.96Å; D54-T59 PolarHBondContact O-N 3.23Å; D54-Y61 HydrophobicContact CB-CE2 3.88Å
55K95.8Very high96.6Very high103 Ų10352.3 Ų52.345%0.44830%0.297SS..THydrogen-bonded Turntrans-69.3-30.3-177.7-53.1-174-163.9-169.20111.7T11 P34 S35 S57 S58T11-K55 HydrophobicContact CG2-CD 4.33Å; P34-K55 WeakPolarHBondContact O-CD 3.28Å; P34-K55 WeakPolarHBondContact O-CE 3.24Å; P34-K55 PolarHBondContact O-NZ 2.67Å; S35-K55 PolarHBondContact O-NZ 2.79Å; K55-S57 PolarHBondContact O-N 3.23Å; K55-S58 PolarHBondContact O-N 2.99Å
56S95.6Very high96.4Very high109 Ų10957.2 Ų57.276%0.76233%0.333SS*.THydrogen-bonded Turntrans-67.5-38.3-177.773.90000111.9D54D54-S56 VanDerWaalsContact C-N 3.3Å; D54-S56 PolarHBondContact O-N 3.04Å; D54-S56 WeakPolarHBondContact OD1-CB 3.15Å; D54-S56 PolarHBondContact OD1-N 2.86Å; D54-S56 PolarHBondContact OD1-OG 2.94Å; D54-S56 PolarHBondContact OD2-OG 2.69Å
57S97.2Very high96.5Very high36 Ų3653.6 Ų53.625%0.25232%0.32SS..THydrogen-bonded Turntrans-95.1-1176.467.20000113.7D54 K55 T59D54-S57 PolarHBondContact OD1-N 2.93Å; D54-S57 VanDerWaalsContact OD2-CB 3.27Å; D54-S57 WeakPolarHBondContact OD2-CB 2.99Å; D54-S57 PolarHBondContact OD2-OG 3.02Å; K55-S57 PolarHBondContact O-N 3.23Å; S57-T59 VanDerWaalsContact C-N 3.27Å; S57-T59 PolarHBondContact O-N 3.21Å; S57-T59 PolarHBondContact O-OG1 3.46Å; S57-T59 WeakPolarHBondContact OG-CB 3.41Å; S57-T59 PolarHBondContact OG-OG1 3.5Å; S57-T59 VanDerWaalsContact OG-OG1 3.06Å
58S97.4Very high96.6Very high39 Ų3953.3 Ų53.327%0.27330%0.304SS..THydrogen-bonded Turntrans52.544-172.9-63.30000112.7A5 D54 K55A5-S58 WeakPolarHBondContact CB-O 3.25Å; A5-S58 PolarHBondContact N-O 3.39Å; D54-S58 WeakPolarHBondContact O-CA 3.42Å; D54-S58 PolarHBondContact O-N 2.84Å; K55-S58 PolarHBondContact O-N 2.99Å
59T98.3Very high96.6Very high10 Ų1054.5 Ų54.56%0.06132%0.318CS..EExtended strand (participates in β ladder)trans-121.6130.2-174.7-51.80000111C3 K4 V53 D54 S57 Y61C3-T59 WeakPolarHBondContact O-CA 3.49Å; K4-T59 HydrophobicContact CB-CG2 4.39Å; V53-T59 WeakPolarHBondContact CA-O 3.35Å; D54-T59 PolarHBondContact N-O 2.96Å; D54-T59 PolarHBondContact O-N 3.23Å; S57-T59 VanDerWaalsContact C-N 3.27Å; S57-T59 PolarHBondContact O-N 3.21Å; S57-T59 PolarHBondContact O-OG1 3.46Å; S57-T59 WeakPolarHBondContact OG-CB 3.41Å; S57-T59 PolarHBondContact OG-OG1 3.5Å; S57-T59 VanDerWaalsContact OG-OG1 3.06Å; T59-Y61 HydrophobicContact CG2-CD1 4.34Å; T59-Y61 HydrophobicContact CG2-CD2 4.34Å; T59-Y61 HydrophobicContact CG2-CE1 3.7Å; T59-Y61 HydrophobicContact CG2-CE2 3.7Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.48Å
60A98.2Very high96.3Very high0 Ų060.5 Ų60.50%035%0.345CS..EExtended strand (participates in β ladder)trans-95.9150.216700000110.4S2 C3 F10 M15 W17 V53S2-A60 CarbonylContact C-O 3.56Å; S2-A60 WeakPolarHBondContact CA-O 3.27Å; C3-A60 PolarHBondContact N-O 3.21Å; C3-A60 PolarHBondContact O-N 2.99Å; F10-A60 HydrophobicContact CE2-CB 4.38Å; F10-A60 HydrophobicContact CZ-CB 4Å; M15-A60 HydrophobicContact CB-CB 4.1Å; M15-A60 HydrophobicContact CG-CB 3.58Å; W17-A60 HydrophobicContact CZ2-CB 4.35Å; V53-A60 HydrophobicContact CG1-CB 4.16Å
61Y98.4Very high96.1Very high84 Ų8457.5 Ų57.533%0.32933%0.327SS..EExtended strand (participates in β ladder)trans-131.3145.3178.9-55.6-91.5000110.7V1 L51 T52 D54 T59V1-Y61 CarbonylContact O-C 3.52Å; V1-Y61 WeakPolarHBondContact O-CA 3.44Å; L51-Y61 WeakPolarHBondContact CA-O 3.35Å; T52-Y61 PolarHBondContact N-O 2.73Å; T52-Y61 PolarHBondContact O-N 2.8Å; D54-Y61 HydrophobicContact CB-CE2 3.88Å; T59-Y61 HydrophobicContact CG2-CD1 4.34Å; T59-Y61 HydrophobicContact CG2-CD2 4.34Å; T59-Y61 HydrophobicContact CG2-CE1 3.7Å; T59-Y61 HydrophobicContact CG2-CE2 3.7Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.48Å
62M98.2Very high96Very high2 Ų258.6 Ų58.61%0.0134%0.336CS..EExtended strand (participates in β ladder)trans-123.6118.6165.4176.3-175.966.300108.4V1 W17 I29 A49 T50 L51 L64 Y75V1-M62 HydrophobicContact CB-CE 4.21Å; V1-M62 HydrophobicContact CG2-CE 3.85Å; V1-M62 PolarHBondContact N-O 2.82Å; V1-M62 PolarHBondContact O-N 2.87Å; W17-M62 HydrophobicContact CB-SD 3.84Å; W17-M62 HydrophobicContact CD2-CB 3.59Å; W17-M62 HydrophobicContact CD2-CE 4.32Å; W17-M62 HydrophobicContact CD2-CG 4.4Å; W17-M62 HydrophobicContact CD2-SD 4.09Å; W17-M62 HydrophobicContact CE3-CB 3.98Å; W17-M62 HydrophobicContact CE3-CE 3.86Å; W17-M62 HydrophobicContact CE3-SD 4.22Å; W17-M62 HydrophobicContact CG-CB 4.01Å; W17-M62 HydrophobicContact CG-CG 4.46Å; W17-M62 HydrophobicContact CG-SD 3.95Å; W17-M62 HydrophobicContact CH2-CB 4.22Å; W17-M62 HydrophobicContact CZ2-CB 3.86Å; W17-M62 HydrophobicContact CZ3-CB 4.29Å; W17-M62 HydrophobicContact CZ3-CE 4.38Å; I29-M62 HydrophobicContact CD1-CE 4.12Å; I29-M62 HydrophobicContact CD1-SD 3.59Å; I29-M62 VanDerWaalsContact CD1-SD 3.59Å; I29-M62 HydrophobicContact CG2-SD 4.01Å; A49-M62 HydrophobicContact CB-CG 4.3Å; A49-M62 HydrophobicContact CB-SD 4.44Å; T50-M62 WeakPolarHBondContact O-CA 3.22Å; L51-M62 HydrophobicContact CD2-CB 3.69Å; L51-M62 HydrophobicContact CD2-CG 3.63Å; L51-M62 HydrophobicContact CD2-SD 4.36Å; M62-L64 HydrophobicContact CE-CD1 3.87Å; M62-L64 HydrophobicContact CE-CD2 4.19Å; M62-L64 HydrophobicContact CE-CG 4.02Å; M62-L64 HydrophobicContact CG-CD2 4.27Å; M62-L64 HydrophobicContact CG-CG 4.35Å; M62-L64 HydrophobicContact SD-CD2 3.96Å; M62-L64 HydrophobicContact SD-CG 4.33Å; M62-Y75 HydrophobicContact CE-CD1 3.57Å; M62-Y75 HydrophobicContact CE-CE1 4.11Å; M62-Y75 HydrophobicContact CE-CG 4.2Å
63Q97.8Very high96Very high134 Ų13455.6 Ų55.663%0.62632%0.318SS*.EExtended strand (participates in β ladder)trans-94.9131.5168.5-175.5175.30.900108.8A49 T50A49-Q63 CarbonylContact C-O 3.59Å; A49-Q63 WeakPolarHBondContact CA-O 2.93Å; T50-Q63 PolarHBondContact N-O 2.9Å; T50-Q63 PolarHBondContact O-N 2.88Å
64L95.8Very high96Very high31 Ų3156.2 Ų56.216%0.16232%0.322CS..EExtended strand (participates in β ladder)trans-109135.2174.2-64.5166.3000108.9K48 A49 M62 L67 Y75K48-L64 WeakPolarHBondContact O-CA 3.48Å; A49-L64 HydrophobicContact CB-CD2 3.99Å; M62-L64 HydrophobicContact CE-CD1 3.87Å; M62-L64 HydrophobicContact CE-CD2 4.19Å; M62-L64 HydrophobicContact CE-CG 4.02Å; M62-L64 HydrophobicContact CG-CD2 4.27Å; M62-L64 HydrophobicContact CG-CG 4.35Å; M62-L64 HydrophobicContact SD-CD2 3.96Å; M62-L64 HydrophobicContact SD-CG 4.33Å; L64-L67 HydrophobicContact CB-CD1 4.24Å; L64-L67 HydrophobicContact CB-CD2 3.72Å; L64-L67 HydrophobicContact CB-CG 4.13Å; L64-L67 HydrophobicContact CD1-CD2 4.1Å; L64-L67 HydrophobicContact CG-CD2 4.43Å; L64-Y75 HydrophobicContact CD1-CD1 4.26Å; L64-Y75 HydrophobicContact CD1-CE1 3.62Å; L64-Y75 HydrophobicContact CD1-CE2 4.26Å
65S94.3Very high96Very high48 Ų4853.8 Ų53.834%0.33631%0.308SS..  trans-116.4157.9177.555.40000111.1K48 L67K48-S65 WeakPolarHBondContact CG-O 3.37Å; K48-S65 PolarHBondContact O-N 2.83Å; K48-S65 PolarHBondContact O-OG 2.03Å; S65-L67 VanDerWaalsContact C-N 3.29Å; S65-L67 PolarHBondContact O-N 2.95Å
66S91.8Very high96.1Very high112 Ų11251.1 Ų51.178%0.78330%0.296SS*.SBendtrans48.648.8175.3-57.40000113.5
67L93Very high96.2Very high63 Ų6346.6 Ų46.633%0.3326%0.264SS..  trans-68.1140-179.1-71.3176.7000111.3L64 S65 D71 V97L64-L67 HydrophobicContact CB-CD1 4.24Å; L64-L67 HydrophobicContact CB-CD2 3.72Å; L64-L67 HydrophobicContact CB-CG 4.13Å; L64-L67 HydrophobicContact CD1-CD2 4.1Å; L64-L67 HydrophobicContact CG-CD2 4.43Å; S65-L67 VanDerWaalsContact C-N 3.29Å; S65-L67 PolarHBondContact O-N 2.95Å; L67-D71 WeakPolarHBondContact CA-OD2 3.45Å; L67-D71 HydrophobicContact CD2-CB 3.57Å; L67-V97 HydrophobicContact CB-CG1 4.18Å; L67-V97 HydrophobicContact CB-CG2 3.97Å; L67-V97 HydrophobicContact CD1-CG2 4.12Å
68T94.3Very high96.2Very high67 Ų6745 Ų4541%0.41125%0.253SS..  trans-119.1171.817268.80000110.2E70 D71 V97T68-E70 PolarHBondContact O-N 3.01Å; T68-E70 VanDerWaalsContact O-N 3.14Å; T68-D71 PolarHBondContact N-OD2 3.06Å; T68-D71 WeakPolarHBondContact O-CB 3.33Å; T68-D71 PolarHBondContact O-N 3.12Å; T68-V97 WeakPolarHBondContact O-CB 3.45Å
69S94.1Very high96.1Very high73 Ų7345.2 Ų45.251%0.5125%0.248SC..G310 helixtrans-55.9-30.3177.354.50000113.2D71 S72 V97S69-D71 PolarHBondContact O-N 2.86Å; S69-S72 WeakPolarHBondContact O-CB 3.34Å; S69-S72 PolarHBondContact O-N 2.86Å; S69-S72 VanDerWaalsContact O-N 3.11Å; S69-S72 PolarHBondContact O-OG 3.06Å; S69-V97 WeakPolarHBondContact CA-O 2.98Å
70E91.1Very high95.8Very high129 Ų12945.1 Ų45.160%0.60325%0.248SC*.G310 helixtrans-66.7-13.5174.8-63.6-172.5-174.100114.2K19 R21 T68 S72K19-E70 PolarHBondContact NZ-O 3.43Å; R21-E70 VanDerWaalsContact CZ-O 3.29Å; R21-E70 PolarHBondContact NH1-O 2.89Å; T68-E70 PolarHBondContact O-N 3.01Å; T68-E70 VanDerWaalsContact O-N 3.14Å; E70-S72 VanDerWaalsContact C-N 3.32Å
71D94.2Very high95.3Very high5 Ų547.1 Ų47.13%0.02726%0.26CS..G310 helixtrans-83.5-9173.4-61-54.6000114.4K19 K48 L67 T68 S69 A73 Y75 V97K19-D71 IonicContact NZ-OD1 3.1Å; K19-D71 PolarHBondContact NZ-OD1 2.86Å; K48-D71 WeakPolarHBondContact CE-OD1 3.29Å; K48-D71 WeakPolarHBondContact CE-OD2 3.39Å; K48-D71 IonicContact NZ-OD1 3.49Å; K48-D71 PolarHBondContact NZ-OD1 2.87Å; K48-D71 IonicContact NZ-OD2 3.69Å; K48-D71 PolarHBondContact NZ-OD2 2.86Å; L67-D71 WeakPolarHBondContact CA-OD2 3.45Å; L67-D71 HydrophobicContact CD2-CB 3.57Å; T68-D71 PolarHBondContact N-OD2 3.06Å; T68-D71 WeakPolarHBondContact O-CB 3.33Å; T68-D71 PolarHBondContact O-N 3.12Å; S69-D71 PolarHBondContact O-N 2.86Å; D71-A73 WeakPolarHBondContact O-CB 3.44Å; D71-A73 PolarHBondContact O-N 3.16Å; D71-Y75 WeakPolarHBondContact O-CE2 3.34Å; D71-Y75 PolarHBondContact O-OH 3.44Å; D71-V97 HydrophobicContact CB-CG2 4.47Å
72S96.6Very high93.9Very high33 Ų3350.5 Ų50.523%0.23127%0.272CS..  trans-60.2115.2175.6-580000110.6S69 E70 V95 V97S69-S72 WeakPolarHBondContact O-CB 3.34Å; S69-S72 PolarHBondContact O-N 2.86Å; S69-S72 VanDerWaalsContact O-N 3.11Å; S69-S72 PolarHBondContact O-OG 3.06Å; E70-S72 VanDerWaalsContact C-N 3.32Å; S72-V95 CarbonylContact C-O 3.59Å; S72-V95 VanDerWaalsContact CA-O 3.25Å; S72-V95 WeakPolarHBondContact CA-O 3.39Å; S72-V97 PolarHBondContact OG-N 3.29Å; S72-V97 PolarHBondContact OG-O 2.67Å
73A97.4Very high92.3Very high6 Ų658.6 Ų58.65%0.0531%0.31CS..EExtended strand (participates in β ladder)trans-168168.6-169.800000111.3K19 Q20 R21 D71 Y75 V95K19-A73 HydrophobicContact CD-CB 4.09Å; K19-A73 VanDerWaalsContact CE-CB 3.5Å; K19-A73 HydrophobicContact CG-CB 3.46Å; K19-A73 VanDerWaalsContact CG-CB 3.46Å; Q20-A73 WeakPolarHBondContact O-CA 3.1Å; Q20-A73 VanDerWaalsContact O-CB 3.27Å; Q20-A73 WeakPolarHBondContact O-CB 3.48Å; R21-A73 HydrophobicContact CG-CB 4.23Å; D71-A73 WeakPolarHBondContact O-CB 3.44Å; D71-A73 PolarHBondContact O-N 3.16Å; A73-Y75 HydrophobicContact CB-CD2 4.34Å; A73-Y75 HydrophobicContact CB-CE2 3.87Å; A73-V95 PolarHBondContact N-O 3.37Å; A73-V95 PolarHBondContact O-N 2.63Å
74V98.3Very high91.1Very high43 Ų4360.8 Ų60.826%0.26131%0.313SS..EExtended strand (participates in β ladder)trans-89.4130.7161.8-1720000108.6Q20 Y76Q20-V74 PolarHBondContact N-O 3Å; Q20-V74 PolarHBondContact O-N 3.28Å; V74-Y76 HydrophobicContact CB-CE2 3.86Å; V74-Y76 HydrophobicContact CG1-CD1 4.4Å; V74-Y76 HydrophobicContact CG1-CD2 4.31Å; V74-Y76 HydrophobicContact CG1-CE1 3.75Å; V74-Y76 HydrophobicContact CG1-CE2 3.66Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.26Å
75Y98.3Very high90.4Very high3 Ų363.3 Ų63.31%0.01234%0.339CS..EExtended strand (participates in β ladder)trans-109.9124.3178.8-70.9-92.2000110V18 K19 I29 M62 L64 D71 A73 G92 T93 V95V18-Y75 CarbonylContact O-C 3.46Å; V18-Y75 WeakPolarHBondContact O-CA 3.12Å; K19-Y75 HydrophobicContact CB-CD1 4.16Å; K19-Y75 HydrophobicContact CB-CE1 3.96Å; K19-Y75 HydrophobicContact CD-CE1 4.08Å; K19-Y75 HydrophobicContact CG-CD1 4.32Å; K19-Y75 HydrophobicContact CG-CE1 3.85Å; I29-Y75 HydrophobicContact CD1-CD1 3.7Å; I29-Y75 HydrophobicContact CD1-CE1 3.75Å; M62-Y75 HydrophobicContact CE-CD1 3.57Å; M62-Y75 HydrophobicContact CE-CE1 4.11Å; M62-Y75 HydrophobicContact CE-CG 4.2Å; L64-Y75 HydrophobicContact CD1-CD1 4.26Å; L64-Y75 HydrophobicContact CD1-CE1 3.62Å; L64-Y75 HydrophobicContact CD1-CE2 4.26Å; D71-Y75 WeakPolarHBondContact O-CE2 3.34Å; D71-Y75 PolarHBondContact O-OH 3.44Å; A73-Y75 HydrophobicContact CB-CD2 4.34Å; A73-Y75 HydrophobicContact CB-CE2 3.87Å; Y75-G92 CarbonylContact O-C 3.55Å; Y75-G92 VanDerWaalsContact O-CA 3.25Å; Y75-G92 WeakPolarHBondContact O-CA 3.27Å; Y75-T93 PolarHBondContact N-O 3.24Å; Y75-T93 PolarHBondContact O-N 3.18Å; Y75-V95 HydrophobicContact CD2-CB 3.88Å; Y75-V95 HydrophobicContact CD2-CG2 3.67Å; Y75-V95 HydrophobicContact CE2-CB 3.77Å; Y75-V95 HydrophobicContact CE2-CG1 4.48Å; Y75-V95 HydrophobicContact CE2-CG2 3.99Å
76Y98.4Very high90.2Very high46 Ų4663.8 Ų63.818%0.1834%0.336CS..EExtended strand (participates in β ladder)trans-110.6146.6-179.3-55-88.7000110.2W17 V18 Q20 L26 V74 W89W17-Y76 WeakPolarHBondContact CA-O 3.48Å; V18-Y76 PolarHBondContact N-O 3.22Å; V18-Y76 PolarHBondContact O-N 2.98Å; Q20-Y76 HydrophobicContact CB-CD2 4.45Å; Q20-Y76 HydrophobicContact CB-CE2 3.72Å; Q20-Y76 PolarHBondContact OE1-OH 2.81Å; L26-Y76 HydrophobicContact CD2-CE2 4.46Å; V74-Y76 HydrophobicContact CB-CE2 3.86Å; V74-Y76 HydrophobicContact CG1-CD1 4.4Å; V74-Y76 HydrophobicContact CG1-CD2 4.31Å; V74-Y76 HydrophobicContact CG1-CE1 3.75Å; V74-Y76 HydrophobicContact CG1-CE2 3.66Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.26Å; Y76-W89 HydrophobicContact CG-CE3 4.25Å; Y76-W89 HydrophobicContact CG-CZ3 4.44Å
77C97.6Very high90.1Very high15 Ų1562.9 Ų62.910%0.10132%0.323CS..EExtended strand (participates in β ladder)trans-101.9147.5157.960.60000109.2C3 M15 H16 W17 G90C3-C77 HydrophobicContact CB-CB 3.42Å; C3-C77 VanDerWaalsContact CB-CB 3.42Å; C3-C77 WeakPolarHBondContact CB-SG 3.4Å; C3-C77 WeakPolarHBondContact SG-CB 3.43Å; C3-C77 CovalentContact SG-SG 2.03Å; C3-C77 PolarHBondContact SG-SG 2.79Å; M15-C77 HydrophobicContact SD-CB 3.86Å; H16-C77 CarbonylContact O-C 3.6Å; H16-C77 VanDerWaalsContact O-CA 3.24Å; H16-C77 WeakPolarHBondContact O-CA 3.47Å; W17-C77 HydrophobicContact CD2-CB 4.49Å; W17-C77 HydrophobicContact CE3-CB 4.16Å; W17-C77 HydrophobicContact CH2-CB 4.2Å; W17-C77 HydrophobicContact CZ3-CB 3.99Å; C77-G90 PolarHBondContact O-N 2.94Å
78A96.8Very high90Very high2 Ų266.3 Ų66.32%0.01733%0.332CS..EExtended strand (participates in β ladder)trans-142.3147.8173.600000109.8M15 H16 M86 Y88 W89M15-A78 VanDerWaalsContact SD-O 3.34Å; H16-A78 PolarHBondContact N-O 2.79Å; H16-A78 PolarHBondContact O-N 2.8Å; A78-M86 HydrophobicContact CB-CB 4Å; A78-M86 HydrophobicContact CB-CG 4.13Å; A78-M86 HydrophobicContact CB-SD 3.93Å; A78-Y88 CarbonylContact C-O 3.6Å; A78-Y88 WeakPolarHBondContact CA-O 3.15Å; A78-Y88 WeakPolarHBondContact CB-O 3.13Å; A78-W89 HydrophobicContact CB-CD2 3.59Å; A78-W89 HydrophobicContact CB-CE3 3.91Å; A78-W89 HydrophobicContact CB-CG 3.94Å; A78-W89 HydrophobicContact CB-CH2 4.44Å; A78-W89 HydrophobicContact CB-CZ2 4.16Å; A78-W89 HydrophobicContact CB-CZ3 4.33Å
79R94.8Very high90.1Very high44 Ų4467.2 Ų67.217%0.16633%0.328CS..EExtended strand (participates in β ladder)trans-99.3155.2175.985.2-174.6-177.5-176.7-1.2110.8Y8 Y13 W14 M15 M86 D87 Y88Y8-R79 VanDerWaalsContact CG-NH1 3.33Å; Y13-R79 HydrophobicContact CD1-CG 4.08Å; W14-R79 CarbonylContact O-C 3.54Å; W14-R79 VanDerWaalsContact O-CA 3.24Å; W14-R79 WeakPolarHBondContact O-CA 3.44Å; M15-R79 HydrophobicContact CE-CB 4.25Å; R79-M86 VanDerWaalsContact O-CA 3.3Å; R79-M86 WeakPolarHBondContact O-CA 3.47Å; R79-D87 WeakPolarHBondContact CG-OD1 3.17Å; R79-D87 IonicContact CZ-OD2 3.04Å; R79-D87 IonicContact NE-OD1 3.75Å; R79-D87 PolarHBondContact NE-OD1 3.2Å; R79-D87 VanDerWaalsContact NE-OD1 3.1Å; R79-D87 IonicContact NE-OD2 2.79Å; R79-D87 PolarHBondContact NE-OD2 3.4Å; R79-D87 IonicContact NH2-OD2 3.9Å; R79-D87 PolarHBondContact NH2-OD2 3.5Å; R79-D87 PolarHBondContact O-N 3.06Å; R79-Y88 PolarHBondContact N-O 3.47Å
80S93.3Very high90.2Very high8 Ų864.8 Ų64.86%0.05632%0.315CS..EExtended strand (participates in β ladder)trans-144.9162.8163.979.50000111.2Y13 W14 H16Y13-S80 CarbonylContact C-O 3.53Å; Y13-S80 WeakPolarHBondContact CA-O 3.39Å; Y13-S80 WeakPolarHBondContact CB-O 3.33Å; W14-S80 PolarHBondContact N-O 2.86Å; W14-S80 PolarHBondContact O-N 3.14Å; H16-S80 VanDerWaalsContact NE2-CB 3.25Å; H16-S80 WeakPolarHBondContact NE2-CB 3.4Å; H16-S80 PolarHBondContact NE2-OG 2.7Å
81T86.6Confident90.5Very high42 Ų4267.2 Ų67.226%0.25833%0.326SS..  trans-96.4150.9163.452.20000109.3Y13 H83 Y84Y13-T81 HydrophobicContact CD1-CG2 3.49Å; Y13-T81 VanDerWaalsContact CD1-CG2 3.49Å; Y13-T81 HydrophobicContact CE1-CG2 3.27Å; Y13-T81 HydrophobicContact CG-CG2 4.5Å; T81-H83 PolarHBondContact O-N 3.45Å; T81-Y84 PolarHBondContact O-N 2.83Å; T81-Y84 WeakPolarHBondContact OG1-CB 3.42Å; T81-Y84 WeakPolarHBondContact OG1-CD2 3.49Å
82W69.4Low90.6Very high154 Ų15468.2 Ų68.258%0.58334%0.338SS*.THydrogen-bonded Turntrans-34.8-22.5-175-71.485.3000119.2W14 D33W14-W82 HydrophobicContact CZ2-CD2 4.41Å; W14-W82 AromaticContact CZ2-CE3 3.89Å; W14-W82 HydrophobicContact CZ2-CE3 3.89Å; W14-W82 AromaticContact CZ2-CH2 3.58Å; W14-W82 HydrophobicContact CZ2-CH2 3.58Å; W14-W82 HydrophobicContact CZ2-CZ2 4.12Å; W14-W82 AromaticContact CZ2-CZ3 3.46Å; W14-W82 HydrophobicContact CZ2-CZ3 3.46Å; W14-W82 VanDerWaalsContact CZ2-CZ3 3.46Å; W14-W82 AromaticContact NE1-CD1 3.97Å; W14-W82 AromaticContact NE1-CD2 3.28Å; W14-W82 VanDerWaalsContact NE1-CD2 3.28Å; W14-W82 AromaticContact NE1-CE2 3.18Å; W14-W82 AromaticContact NE1-CE3 3.64Å; W14-W82 AromaticContact NE1-CG 3.8Å; W14-W82 AromaticContact NE1-CH2 3.84Å; W14-W82 AromaticContact NE1-CZ2 3.48Å; W14-W82 AromaticContact NE1-CZ3 3.92Å; W14-W82 AromaticContact NE1-NE1 3.59Å; D33-W82 WeakPolarHBondContact OD2-CZ2 3.5Å
83H64.2Low90.6Very high173 Ų17370.1 Ų70.180%0.80135%0.348SS*.THydrogen-bonded Turntrans-133.212.6-177.8-61.7-52000115.2T81T81-H83 PolarHBondContact O-N 3.45Å
84Y73.1Confident90.6Very high180 Ų18074 Ų7471%0.70637%0.374SS*.SBendtrans-127.1161.9-172.6-64.8-91.4000113T81T81-Y84 PolarHBondContact O-N 2.83Å; T81-Y84 WeakPolarHBondContact OG1-CB 3.42Å; T81-Y84 WeakPolarHBondContact OG1-CD2 3.49Å
85A81.3Confident90.5Very high84 Ų8473.5 Ų73.569%0.69437%0.372SS*.  trans-62.3160.5173.900000111.9D87A85-D87 PolarHBondContact O-N 3.3Å
86M90Very high90.5Very high58 Ų5878.9 Ų78.929%0.28641%0.405SS..  trans-63.1105.3174.4-63.7172.4-162.100110H16 V18 A78 R79 W89H16-M86 HydrophobicContact CB-CE 3.81Å; H16-M86 HydrophobicContact CB-SD 4.19Å; V18-M86 HydrophobicContact CG2-CE 4.49Å; V18-M86 HydrophobicContact CG2-SD 4.28Å; A78-M86 HydrophobicContact CB-CB 4Å; A78-M86 HydrophobicContact CB-CG 4.13Å; A78-M86 HydrophobicContact CB-SD 3.93Å; R79-M86 VanDerWaalsContact O-CA 3.3Å; R79-M86 WeakPolarHBondContact O-CA 3.47Å; M86-W89 HydrophobicContact CB-CZ2 3.93Å; M86-W89 HydrophobicContact CG-CZ2 4.35Å; M86-W89 PolarHBondContact O-NE1 2.59Å; M86-W89 HydrophobicContact SD-CH2 3.79Å; M86-W89 HydrophobicContact SD-CZ2 3.44Å; M86-W89 WeakPolarHBondContact SD-CZ2 3.5Å
87D88.6Confident90.3Very high92 Ų9278 Ų7849%0.49240%0.404SS..  trans-90.1-26.6-168.971.5-36.4000113.1R79 A85R79-D87 WeakPolarHBondContact CG-OD1 3.17Å; R79-D87 IonicContact CZ-OD2 3.04Å; R79-D87 IonicContact NE-OD1 3.75Å; R79-D87 PolarHBondContact NE-OD1 3.2Å; R79-D87 VanDerWaalsContact NE-OD1 3.1Å; R79-D87 IonicContact NE-OD2 2.79Å; R79-D87 PolarHBondContact NE-OD2 3.4Å; R79-D87 IonicContact NH2-OD2 3.9Å; R79-D87 PolarHBondContact NH2-OD2 3.5Å; R79-D87 PolarHBondContact O-N 3.06Å; A85-D87 PolarHBondContact O-N 3.3Å
88Y92.2Very high90Very high136 Ų13682.4 Ų82.453%0.53344%0.435SS..EExtended strand (participates in β ladder)trans-136.2135.3179.9-171.2-91.9000111.9A78 R79A78-Y88 CarbonylContact C-O 3.6Å; A78-Y88 WeakPolarHBondContact CA-O 3.15Å; A78-Y88 WeakPolarHBondContact CB-O 3.13Å; R79-Y88 PolarHBondContact N-O 3.47Å
89W95.9Very high89.2Confident86 Ų8690.9 Ų90.933%0.32649%0.494SS..EExtended strand (participates in β ladder)trans-121.6139.1-176.3-68.969.8000111V18 L26 Y76 A78 M86V18-W89 HydrophobicContact CB-CH2 4.12Å; V18-W89 HydrophobicContact CB-CZ3 3.81Å; V18-W89 HydrophobicContact CG1-CH2 4.1Å; V18-W89 HydrophobicContact CG1-CZ3 4.01Å; V18-W89 HydrophobicContact CG2-CH2 3.73Å; V18-W89 HydrophobicContact CG2-CZ3 3.82Å; L26-W89 HydrophobicContact CD1-CH2 3.99Å; L26-W89 HydrophobicContact CD1-CZ3 4.44Å; Y76-W89 HydrophobicContact CG-CE3 4.25Å; Y76-W89 HydrophobicContact CG-CZ3 4.44Å; A78-W89 HydrophobicContact CB-CD2 3.59Å; A78-W89 HydrophobicContact CB-CE3 3.91Å; A78-W89 HydrophobicContact CB-CG 3.94Å; A78-W89 HydrophobicContact CB-CH2 4.44Å; A78-W89 HydrophobicContact CB-CZ2 4.16Å; A78-W89 HydrophobicContact CB-CZ3 4.33Å; M86-W89 HydrophobicContact CB-CZ2 3.93Å; M86-W89 HydrophobicContact CG-CZ2 4.35Å; M86-W89 PolarHBondContact O-NE1 2.59Å; M86-W89 HydrophobicContact SD-CH2 3.79Å; M86-W89 HydrophobicContact SD-CZ2 3.44Å; M86-W89 WeakPolarHBondContact SD-CZ2 3.5Å
90G96.3Very high88.9Confident22 Ų2293.2 Ų93.223%0.22751%0.511CS..  trans-68.1161.7166.300000111.4C77 G92C77-G90 PolarHBondContact O-N 2.94Å; G90-G92 PolarHBondContact O-N 3.47Å; G90-G92 VanDerWaalsContact O-N 3.1Å
91Q96.4Very high88.7Confident179 Ų17997.7 Ų97.784%0.83654%0.535SS*.  trans-64.5-15.2-179.7-63.9-61-47.900113.9
92G96.9Very high88.8Confident27 Ų27100.8 Ų100.828%0.27855%0.55SS.*  trans85.4153.7-176.700000112.8Y75 G90Y75-G92 CarbonylContact O-C 3.55Å; Y75-G92 VanDerWaalsContact O-CA 3.25Å; Y75-G92 WeakPolarHBondContact O-CA 3.27Å; G90-G92 PolarHBondContact O-N 3.47Å; G90-G92 VanDerWaalsContact O-N 3.1Å
93T97.6Very high89.9Confident73 Ų7397.6 Ų97.645%0.44855%0.548SS..EExtended strand (participates in β ladder)trans-125.9123.9176.4-64.40000109Y75Y75-T93 PolarHBondContact N-O 3.24Å; Y75-T93 PolarHBondContact O-N 3.18Å
94S97.6Very high91.5Very high86 Ų8692.9 Ų92.960%0.60153%0.532SS*.EExtended strand (participates in β ladder)trans-72.8128.2173-170.10000110
95V96.4Very high92.8Very high33 Ų3387.1 Ų87.120%0.252%0.521CS..EExtended strand (participates in β ladder)trans-118.2125.8169.2178.80000107S72 A73 Y75 V97S72-V95 CarbonylContact C-O 3.59Å; S72-V95 VanDerWaalsContact CA-O 3.25Å; S72-V95 WeakPolarHBondContact CA-O 3.39Å; A73-V95 PolarHBondContact N-O 3.37Å; A73-V95 PolarHBondContact O-N 2.63Å; Y75-V95 HydrophobicContact CD2-CB 3.88Å; Y75-V95 HydrophobicContact CD2-CG2 3.67Å; Y75-V95 HydrophobicContact CE2-CB 3.77Å; Y75-V95 HydrophobicContact CE2-CG1 4.48Å; Y75-V95 HydrophobicContact CE2-CG2 3.99Å; V95-V97 HydrophobicContact CG1-CG2 4.25Å
96T96.4Very high93.6Very high116 Ų11687.4 Ų87.471%0.71251%0.508SS*.  trans-117.5129177.4-55.10000108.5
97V94.7Very high93.9Very high28 Ų2889.6 Ų89.617%0.1753%0.525CS..  trans-119.4114.1-179.8-173.20000107.4L67 T68 S69 D71 S72 V95L67-V97 HydrophobicContact CB-CG1 4.18Å; L67-V97 HydrophobicContact CB-CG2 3.97Å; L67-V97 HydrophobicContact CD1-CG2 4.12Å; T68-V97 WeakPolarHBondContact O-CB 3.45Å; S69-V97 WeakPolarHBondContact CA-O 2.98Å; D71-V97 HydrophobicContact CB-CG2 4.47Å; S72-V97 PolarHBondContact OG-N 3.29Å; S72-V97 PolarHBondContact OG-O 2.67Å; V95-V97 HydrophobicContact CG1-CG2 4.25Å
98S91.1Very high94.3Very high108 Ų10889.4 Ų89.476%0.75553%0.528SS*.  trans-91.7148.8173.655.10000110.7
99S80.1Confident94.5Very high179 Ų17985.2 Ų85.2100%1.25253%0.528SS*.  trans-70.20170.156.30000112.7

Retrieved 99 of 99 residues in 23.3 ms (Link to these results)

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