X5J5M8_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5M8, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 101 aa.

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

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1L96.9Very high94.5Very high65 Ų6566.5 Ų66.534%0.3442%0.416SS..  0140.10-67.1162.3000108.5W17 Y61 M62 L64 Y75 T91L1-W17 HydrophobicContact CB-CH2 3.93Å; L1-W17 HydrophobicContact CB-CZ3 3.73Å; L1-W17 HydrophobicContact CD1-CZ3 4.46Å; L1-Y61 VanDerWaalsContact O-CA 3.3Å; L1-Y61 WeakPolarHBondContact O-CA 3.31Å; L1-M62 HydrophobicContact CB-CB 4.48Å; L1-M62 HydrophobicContact CD1-CE 3.42Å; L1-M62 VanDerWaalsContact CD1-CE 3.42Å; L1-M62 PolarHBondContact N-O 3.26Å; L1-M62 PolarHBondContact O-N 3.01Å; L1-L64 HydrophobicContact CD1-CD1 4.19Å; L1-Y75 HydrophobicContact CD1-CD1 4.02Å; L1-Y75 HydrophobicContact CD1-CD2 4.36Å; L1-Y75 HydrophobicContact CD1-CG 3.74Å; L1-T91 HydrophobicContact CD2-CG2 3.79Å
2S97.5Very high94.4Very high80 Ų8067.3 Ų67.356%0.55943%0.426SS*.EExtended strand (participates in β ladder)trans-125.8149177.657.70000110.3A60 Y61S2-A60 CarbonylContact C-O 3.46Å; S2-A60 WeakPolarHBondContact CA-O 3.32Å; S2-Y61 VanDerWaalsContact CB-CE1 3.49Å
3C97.1Very high94.3Very high16 Ų1667.7 Ų67.711%0.10842%0.415CS..EExtended strand (participates in β ladder)trans-138.9106.5178-178.10000108.8W17 T59 A60 C77C3-W17 HydrophobicContact CB-CH2 3.82Å; C3-W17 HydrophobicContact CB-CZ2 4.03Å; C3-T59 WeakPolarHBondContact O-CA 3.29Å; C3-A60 PolarHBondContact N-O 3.02Å; C3-A60 PolarHBondContact O-N 3.25Å; C3-C77 HydrophobicContact CB-CB 3.45Å; C3-C77 VanDerWaalsContact CB-CB 3.45Å; C3-C77 WeakPolarHBondContact CB-SG 3.46Å; C3-C77 WeakPolarHBondContact SG-CB 3.46Å; C3-C77 CovalentContact SG-SG 2.03Å; C3-C77 PolarHBondContact SG-SG 2.88Å
4K96.8Very high94.3Very high156 Ų15668.6 Ų68.668%0.67841%0.407SS*.EExtended strand (participates in β ladder)trans-90.4123.6-179.6-174.3173.6-178.2177.60110.2T59K4-T59 HydrophobicContact CB-CG2 4.42Å
5A94Very high94.5Very high11 Ų1164.3 Ų64.39%0.09138%0.382CS..  trans-75.7147.3174.700000111.4Y8 F10 S58A5-Y8 HydrophobicContact CB-CE1 3.85Å; A5-Y8 HydrophobicContact CB-CE2 4.08Å; A5-Y8 VanDerWaalsContact CB-CZ 3.45Å; A5-Y8 VanDerWaalsContact CB-OH 3.25Å; A5-Y8 WeakPolarHBondContact CB-OH 3.48Å; A5-F10 HydrophobicContact CB-CB 4.15Å; A5-F10 HydrophobicContact CB-CD2 3.38Å; A5-F10 HydrophobicContact CB-CE2 4.07Å; A5-F10 HydrophobicContact CB-CG 4.04Å; A5-S58 WeakPolarHBondContact CB-O 3.23Å; A5-S58 PolarHBondContact N-O 2.91Å
6S92.2Very high94.7Very high102 Ų10260.6 Ų60.671%0.71336%0.359SS*.  trans-150.2147.3174.462.30000110.6Y8S6-Y8 VanDerWaalsContact C-N 3.35Å; S6-Y8 WeakPolarHBondContact O-CD1 3.31Å; S6-Y8 PolarHBondContact O-N 2.94Å
7G91.5Very high94.8Very high91 Ų9157.4 Ų57.494%0.93834%0.339SS*.SBendtrans77.212.1176.300000115.8
8Y90.1Very high95Very high57 Ų5754.5 Ų54.522%0.22432%0.322CS..SBendtrans-157.4165.7174.765.4-87.7000111.8A5 S6 F10 Y13 R79A5-Y8 HydrophobicContact CB-CE1 3.85Å; A5-Y8 HydrophobicContact CB-CE2 4.08Å; A5-Y8 VanDerWaalsContact CB-CZ 3.45Å; A5-Y8 VanDerWaalsContact CB-OH 3.25Å; A5-Y8 WeakPolarHBondContact CB-OH 3.48Å; S6-Y8 VanDerWaalsContact C-N 3.35Å; S6-Y8 WeakPolarHBondContact O-CD1 3.31Å; S6-Y8 PolarHBondContact O-N 2.94Å; Y8-F10 HydrophobicContact CE2-CD2 4.47Å; Y8-F10 PolarHBondContact O-N 2.81Å; Y8-Y13 AromaticContact CD2-CD2 3.43Å; Y8-Y13 HydrophobicContact CD2-CD2 3.43Å; Y8-Y13 VanDerWaalsContact CD2-CD2 3.43Å; Y8-Y13 AromaticContact CD2-CE2 3.84Å; Y8-Y13 HydrophobicContact CD2-CE2 3.84Å; Y8-Y13 AromaticContact CE2-CD2 3.79Å; Y8-Y13 HydrophobicContact CE2-CD2 3.79Å; Y8-Y13 HydrophobicContact CG-CD2 4.29Å; Y8-Y13 HydrophobicContact CG-CE2 4.34Å; Y8-R79 VanDerWaalsContact CD1-NH1 3.3Å; Y8-R79 HydrophobicContact CE2-CG 4.23Å; Y8-R79 VanDerWaalsContact CZ-CD 3.4Å
9T94.1Very high95.1Very high88 Ų8851.6 Ų51.654%0.5431%0.305SS..  trans-70.8106.2172.5-56.70000109.9T11 S12T9-T11 PolarHBondContact O-N 3.06Å; T9-T11 VanDerWaalsContact O-N 3.16Å; T9-S12 WeakPolarHBondContact CB-OG 3.4Å; T9-S12 WeakPolarHBondContact CG2-OG 3.47Å; T9-S12 WeakPolarHBondContact O-CB 3.39Å; T9-S12 PolarHBondContact O-N 2.91Å
10F94.4Very high95.2Very high7 Ų752.3 Ų52.33%0.03131%0.305CS..G310 helixtrans-54.5-37.7-172.7178-127.4000114A5 Y8 S12 M15 P34 V53 A60A5-F10 HydrophobicContact CB-CB 4.15Å; A5-F10 HydrophobicContact CB-CD2 3.38Å; A5-F10 HydrophobicContact CB-CE2 4.07Å; A5-F10 HydrophobicContact CB-CG 4.04Å; Y8-F10 HydrophobicContact CE2-CD2 4.47Å; Y8-F10 PolarHBondContact O-N 2.81Å; F10-S12 PolarHBondContact O-N 2.95Å; F10-M15 HydrophobicContact CE2-CE 4.09Å; F10-P34 HydrophobicContact CD1-CB 3.84Å; F10-P34 HydrophobicContact CD1-CG 4.44Å; F10-P34 HydrophobicContact CD2-CB 4.45Å; F10-P34 HydrophobicContact CD2-CG 4.2Å; F10-P34 HydrophobicContact CE1-CB 3.56Å; F10-P34 HydrophobicContact CE1-CG 4.08Å; F10-P34 HydrophobicContact CE2-CB 4.2Å; F10-P34 HydrophobicContact CE2-CG 3.79Å; F10-P34 HydrophobicContact CG-CB 4.3Å; F10-P34 HydrophobicContact CZ-CB 3.75Å; F10-P34 HydrophobicContact CZ-CG 3.73Å; F10-V53 HydrophobicContact CE1-CB 4.24Å; F10-V53 HydrophobicContact CE1-CG1 4.27Å; F10-V53 HydrophobicContact CZ-CB 4.41Å; F10-V53 HydrophobicContact CZ-CG1 3.99Å; F10-A60 HydrophobicContact CE2-CB 4.41Å; F10-A60 HydrophobicContact CZ-CB 4.03Å
11T95.4Very high95.2Very high58 Ų5852.5 Ų52.536%0.35630%0.301SS..G310 helixtrans-76.80.2-179.9560000114.7T9 S35 K55T9-T11 PolarHBondContact O-N 3.06Å; T9-T11 VanDerWaalsContact O-N 3.16Å; T11-S35 WeakPolarHBondContact O-CB 3.49Å; T11-K55 HydrophobicContact CG2-CD 4.29Å
12S93.4Very high95Very high76 Ų7655.1 Ų55.153%0.53132%0.322SS..G310 helixtrans-93.4-4.8179.8-60.50000113.7T9 F10T9-S12 WeakPolarHBondContact CB-OG 3.4Å; T9-S12 WeakPolarHBondContact CG2-OG 3.47Å; T9-S12 WeakPolarHBondContact O-CB 3.39Å; T9-S12 PolarHBondContact O-N 2.91Å; F10-S12 PolarHBondContact O-N 2.95Å
13Y92.4Very high94.8Very high73 Ų7355.7 Ų55.729%0.28634%0.34SS..SBendtrans-142.5145.7-173.7-59.5-75.1000111.9Y8 P34 R79 N80Y8-Y13 AromaticContact CD2-CD2 3.43Å; Y8-Y13 HydrophobicContact CD2-CD2 3.43Å; Y8-Y13 VanDerWaalsContact CD2-CD2 3.43Å; Y8-Y13 AromaticContact CD2-CE2 3.84Å; Y8-Y13 HydrophobicContact CD2-CE2 3.84Å; Y8-Y13 AromaticContact CE2-CD2 3.79Å; Y8-Y13 HydrophobicContact CE2-CD2 3.79Å; Y8-Y13 HydrophobicContact CG-CD2 4.29Å; Y8-Y13 HydrophobicContact CG-CE2 4.34Å; Y13-P34 WeakPolarHBondContact O-CD 3.23Å; Y13-P34 WeakPolarHBondContact O-CG 3.03Å; Y13-R79 HydrophobicContact CD2-CG 4.4Å; Y13-R79 HydrophobicContact CG-CG 3.93Å; Y13-N80 VanDerWaalsContact CD1-O 3.3Å; Y13-N80 WeakPolarHBondContact CD1-O 3.37Å
14W95.1Very high94.6Very high81 Ų8159.7 Ų59.731%0.30736%0.357SS..EExtended strand (participates in β ladder)trans-73.5141.6174.8-72.140.5000110E31 D33 Y38 N80W14-E31 HydrophobicContact CE3-CB 4.01Å; W14-E31 HydrophobicContact CE3-CG 3.41Å; W14-E31 VanDerWaalsContact CE3-CG 3.41Å; W14-E31 HydrophobicContact CZ3-CG 3.51Å; W14-E31 WeakPolarHBondContact CZ3-OE1 3.45Å; W14-D33 HydrophobicContact CD2-CB 4.11Å; W14-D33 HydrophobicContact CG-CB 4.39Å; W14-D33 HydrophobicContact CZ2-CB 3.98Å; W14-D33 VanDerWaalsContact NE1-CG 3.3Å; W14-D33 PolarHBondContact NE1-OD2 3.23Å; W14-Y38 AromaticContact CH2-CD1 3.54Å; W14-Y38 HydrophobicContact CH2-CD1 3.54Å; W14-Y38 AromaticContact CH2-CE1 3.8Å; W14-Y38 HydrophobicContact CH2-CE1 3.8Å; W14-Y38 HydrophobicContact CZ2-CD1 4.28Å; W14-Y38 HydrophobicContact CZ3-CD1 4.15Å; W14-Y38 HydrophobicContact CZ3-CE1 4.32Å; W14-N80 PolarHBondContact O-N 3.01Å
15M96.6Very high94.5Very high4 Ų454.8 Ų54.82%0.0235%0.351CS..EExtended strand (participates in β ladder)trans-105119.5173.5-174.263.667.800109.4F10 E31 I32 A60 C77F10-M15 HydrophobicContact CE2-CE 4.09Å; M15-E31 CarbonylContact O-C 3.54Å; M15-E31 VanDerWaalsContact O-CA 3.23Å; M15-E31 WeakPolarHBondContact O-CA 3.23Å; M15-I32 HydrophobicContact CB-CG2 4.07Å; M15-I32 PolarHBondContact N-O 2.83Å; M15-I32 PolarHBondContact O-N 2.81Å; M15-A60 HydrophobicContact CB-CB 4.09Å; M15-A60 HydrophobicContact CG-CB 3.63Å; M15-C77 HydrophobicContact CG-CB 4.49Å; M15-C77 HydrophobicContact SD-CB 3.75Å
16H97.1Very high94.6Very high5 Ų558.9 Ų58.92%0.02337%0.371CS..EExtended strand (participates in β ladder)trans-105.2151.5179.5-58.3-119.1000111W28 G30 E31 C77 A78 N80 F84H16-W28 AromaticContact CG-NE1 3.95Å; H16-W28 AromaticContact ND1-NE1 3.3Å; H16-W28 PolarHBondContact ND1-NE1 3.23Å; H16-G30 WeakPolarHBondContact CA-O 3.4Å; H16-E31 HydrophobicContact CB-CB 4.41Å; H16-E31 IonicContact CE1-OE2 3.78Å; H16-E31 PolarHBondContact CE1-OE2 2.64Å; H16-E31 IonicContact ND1-OE2 3.51Å; H16-E31 PolarHBondContact ND1-OE2 3.45Å; H16-E31 IonicContact NE2-OE2 2.64Å; H16-C77 CarbonylContact O-C 3.53Å; H16-C77 WeakPolarHBondContact O-CA 3.25Å; H16-A78 PolarHBondContact N-O 2.85Å; H16-A78 PolarHBondContact O-N 3.37Å; H16-N80 WeakPolarHBondContact NE2-CB 3.42Å; H16-N80 PolarHBondContact NE2-ND2 3.18Å; H16-F84 HydrophobicContact CB-CD1 4.47Å; H16-F84 HydrophobicContact CB-CE1 3.59Å; H16-F84 HydrophobicContact CB-CZ 4.36Å; H16-F84 AromaticContact CD2-CE1 3.61Å; H16-F84 AromaticContact CE1-CE1 3.79Å; H16-F84 AromaticContact CG-CE1 3.38Å; H16-F84 AromaticContact ND1-CE1 3.49Å; H16-F84 WeakPolarHBondContact ND1-CE1 3.44Å; H16-F84 AromaticContact ND1-CZ 3.73Å; H16-F84 AromaticContact NE2-CE1 3.88Å
17W97.9Very high94.8Very high6 Ų655.7 Ų55.72%0.02335%0.345CS..EExtended strand (participates in β ladder)trans-118.4136175.8-67.790.2000110.3L1 C3 I29 G30 L51 A60 M62 Y76 C77L1-W17 HydrophobicContact CB-CH2 3.93Å; L1-W17 HydrophobicContact CB-CZ3 3.73Å; L1-W17 HydrophobicContact CD1-CZ3 4.46Å; C3-W17 HydrophobicContact CB-CH2 3.82Å; C3-W17 HydrophobicContact CB-CZ2 4.03Å; W17-I29 HydrophobicContact CB-CB 4.16Å; W17-I29 HydrophobicContact CB-CD1 4.31Å; W17-I29 WeakPolarHBondContact O-CB 3.48Å; W17-I29 PolarHBondContact O-N 3.44Å; W17-G30 PolarHBondContact N-O 3.47Å; W17-L51 VanDerWaalsContact CD1-CD2 3.48Å; W17-L51 HydrophobicContact CG-CD2 4.06Å; W17-A60 HydrophobicContact CZ2-CB 4.34Å; W17-M62 HydrophobicContact CB-CE 4.23Å; W17-M62 HydrophobicContact CB-SD 3.79Å; W17-M62 HydrophobicContact CD2-CB 3.68Å; W17-M62 HydrophobicContact CD2-CE 4.06Å; W17-M62 HydrophobicContact CD2-CG 4.5Å; W17-M62 HydrophobicContact CD2-SD 4.07Å; W17-M62 HydrophobicContact CE3-CB 3.97Å; W17-M62 HydrophobicContact CE3-CE 3.63Å; W17-M62 HydrophobicContact CE3-SD 4.26Å; W17-M62 HydrophobicContact CG-CB 4.18Å; W17-M62 HydrophobicContact CG-CE 4.35Å; W17-M62 HydrophobicContact CG-SD 3.89Å; W17-M62 HydrophobicContact CH2-CB 4.16Å; W17-M62 HydrophobicContact CZ2-CB 3.9Å; W17-M62 HydrophobicContact CZ3-CB 4.2Å; W17-M62 HydrophobicContact CZ3-CE 4.31Å; W17-Y76 WeakPolarHBondContact CA-O 3.16Å; W17-C77 HydrophobicContact CD2-CB 4.43Å; W17-C77 HydrophobicContact CE3-CB 4.19Å; W17-C77 HydrophobicContact CH2-CB 4.28Å; W17-C77 HydrophobicContact CZ2-CB 4.49Å; W17-C77 HydrophobicContact CZ3-CB 4.11Å
18V97.4Very high95Very high5 Ų554.6 Ų54.63%0.0331%0.313CS..EExtended strand (participates in β ladder)trans-137.8138.1-173.7-177.30000109.5L26 E27 Y75 Y76 W87V18-L26 HydrophobicContact CG1-CB 3.81Å; V18-L26 HydrophobicContact CG1-CD2 3.98Å; V18-L26 HydrophobicContact CG1-CG 4.35Å; V18-E27 CarbonylContact C-O 3.48Å; V18-E27 WeakPolarHBondContact CA-O 3.49Å; V18-Y75 CarbonylContact O-C 3.55Å; V18-Y75 WeakPolarHBondContact O-CA 3.3Å; V18-Y76 PolarHBondContact N-O 3.01Å; V18-Y76 PolarHBondContact O-N 2.9Å; V18-W87 HydrophobicContact CB-CH2 4.21Å; V18-W87 HydrophobicContact CB-CZ3 3.84Å; V18-W87 HydrophobicContact CG1-CH2 4.18Å; V18-W87 HydrophobicContact CG1-CZ3 4.04Å; V18-W87 HydrophobicContact CG2-CH2 3.8Å; V18-W87 HydrophobicContact CG2-CZ3 3.82Å
19K97.1Very high95.4Very high0 Ų051.9 Ų51.90%030%0.302CS..EExtended strand (participates in β ladder)trans-105.5141.4174.7-174.5-179.7-179.9-174.90109.9E27 I29 F45 E70 D71 A73 Y75K19-E27 HydrophobicContact CB-CB 4.41Å; K19-E27 PolarHBondContact N-O 3.17Å; K19-E27 PolarHBondContact O-N 2.88Å; K19-I29 HydrophobicContact CB-CD1 4Å; K19-I29 HydrophobicContact CB-CG1 4.25Å; K19-F45 HydrophobicContact CD-CE1 4.05Å; K19-F45 HydrophobicContact CD-CZ 4.15Å; K19-E70 PolarHBondContact NZ-O 2.77Å; K19-D71 IonicContact NZ-OD1 3.9Å; K19-D71 PolarHBondContact NZ-OD1 3.1Å; K19-A73 HydrophobicContact CD-CB 4.11Å; K19-A73 HydrophobicContact CG-CB 3.48Å; K19-A73 VanDerWaalsContact CG-CB 3.48Å; K19-Y75 HydrophobicContact CB-CD1 4.26Å; K19-Y75 HydrophobicContact CB-CE1 4.07Å; K19-Y75 HydrophobicContact CD-CE1 4.08Å; K19-Y75 HydrophobicContact CG-CD1 4.38Å; K19-Y75 HydrophobicContact CG-CE1 3.91Å; K19-Y75 HydrophobicContact CG-CE2 4.48Å
20Q97.5Very high95.5Very high65 Ų6547.7 Ų47.730%0.30428%0.276SS..EExtended strand (participates in β ladder)trans-132.7115.7170.6-168.8-178.328.800110.2L26 A73 V74 Y76Q20-L26 HydrophobicContact CB-CD2 3.87Å; Q20-L26 HydrophobicContact CG-CD2 3.95Å; Q20-A73 VanDerWaalsContact O-CB 3.31Å; Q20-A73 WeakPolarHBondContact O-CB 3.45Å; Q20-V74 PolarHBondContact N-O 2.79Å; Q20-V74 PolarHBondContact O-N 3.08Å; Q20-Y76 HydrophobicContact CB-CD2 4.48Å; Q20-Y76 HydrophobicContact CB-CE2 3.75Å; Q20-Y76 PolarHBondContact OE1-OH 2.72Å
21R95.6Very high95.6Very high57 Ų5748.7 Ų48.722%0.21528%0.281CS..  trans-84.3151170.3-61.7-166-170.385.12.6110.4G23 Q24 E27 E70 A73R21-G23 PolarHBondContact O-N 3.36Å; R21-Q24 HydrophobicContact CB-CB 4.03Å; R21-Q24 HydrophobicContact CB-CG 4.03Å; R21-Q24 PolarHBondContact O-N 2.89Å; R21-E27 IonicContact CZ-OE1 3.05Å; R21-E27 IonicContact NH1-OE1 2.91Å; R21-E27 PolarHBondContact NH1-OE1 2.95Å; R21-E27 IonicContact NH2-OE1 3.01Å; R21-E70 PolarHBondContact NE-O 3.42Å; R21-E70 PolarHBondContact NH2-O 2.99Å; R21-A73 HydrophobicContact CG-CB 4.23Å
22P91.9Very high95.8Very high120 Ų12046 Ų4678%0.77927%0.265SS*.THydrogen-bonded Turntrans-52.5127172.7-25.734.7000111.4Q24P22-Q24 PolarHBondContact O-N 2.82Å
23G93.1Very high95.9Very high92 Ų9243.4 Ų43.495%0.94824%0.244SC*.THydrogen-bonded Turntrans71.85.2-179.600000115.8R21R21-G23 PolarHBondContact O-N 3.36Å
24Q93.9Very high96.1Very high99 Ų9939.9 Ų39.946%0.46323%0.231SC..SBendtrans-113.1161.6176.1-58.7-173.84.500111.6R21 P22R21-Q24 HydrophobicContact CB-CB 4.03Å; R21-Q24 HydrophobicContact CB-CG 4.03Å; R21-Q24 PolarHBondContact O-N 2.89Å; P22-Q24 PolarHBondContact O-N 2.82Å
25G93.9Very high96.2Very high54 Ų5438.6 Ų38.656%0.55723%0.234SC*.  trans-68.2174.7173.300000113.2
26L95.3Very high96.2Very high96 Ų9643.3 Ų43.350%0.50326%0.259SS..EExtended strand (participates in β ladder)trans-71.9131173.5-63.5176.7000110.4V18 Q20 W87V18-L26 HydrophobicContact CG1-CB 3.81Å; V18-L26 HydrophobicContact CG1-CD2 3.98Å; V18-L26 HydrophobicContact CG1-CG 4.35Å; Q20-L26 HydrophobicContact CB-CD2 3.87Å; Q20-L26 HydrophobicContact CG-CD2 3.95Å; L26-W87 HydrophobicContact CD1-CH2 3.89Å; L26-W87 HydrophobicContact CD1-CZ2 4.45Å; L26-W87 HydrophobicContact CD1-CZ3 4.42Å
27E96.4Very high96.2Very high35 Ų3546 Ų4616%0.16428%0.278CS..EExtended strand (participates in β ladder)trans-111.9114173.7-69.2-171.7-91.400109.9V18 K19 R21 I29 K44 F45V18-E27 CarbonylContact C-O 3.48Å; V18-E27 WeakPolarHBondContact CA-O 3.49Å; K19-E27 HydrophobicContact CB-CB 4.41Å; K19-E27 PolarHBondContact N-O 3.17Å; K19-E27 PolarHBondContact O-N 2.88Å; R21-E27 IonicContact CZ-OE1 3.05Å; R21-E27 IonicContact NH1-OE1 2.91Å; R21-E27 PolarHBondContact NH1-OE1 2.95Å; R21-E27 IonicContact NH2-OE1 3.01Å; E27-I29 PolarHBondContact O-N 3.02Å; E27-K44 IonicContact OE2-NZ 2.71Å; E27-F45 HydrophobicContact CB-CE2 4.48Å; E27-F45 HydrophobicContact CB-CZ 4.42Å
28W96.5Very high96.2Very high69 Ų6951.6 Ų51.626%0.26130%0.3SS..EExtended strand (participates in β ladder)trans-70.4127.3174.6-178.774.8000110.8H16 G30 E31 N42H16-W28 AromaticContact CG-NE1 3.95Å; H16-W28 AromaticContact ND1-NE1 3.3Å; H16-W28 PolarHBondContact ND1-NE1 3.23Å; W28-G30 PolarHBondContact NE1-O 3.42Å; W28-G30 VanDerWaalsContact NE1-O 3.16Å; W28-E31 HydrophobicContact CH2-CG 4.39Å; W28-E31 HydrophobicContact CZ2-CB 3.87Å; W28-E31 HydrophobicContact CZ2-CG 3.68Å; W28-N42 HydrophobicContact CE3-CB 3.79Å; W28-N42 HydrophobicContact CZ3-CB 3.95Å; W28-N42 VanDerWaalsContact CZ3-N 3.33Å; W28-N42 VanDerWaalsContact O-CB 3.23Å; W28-N42 WeakPolarHBondContact O-CB 3.37Å; W28-N42 PolarHBondContact O-ND2 2.69Å
29I97.7Very high96.2Very high0 Ų053.5 Ų53.50%031%0.312CS..EExtended strand (participates in β ladder)trans-90.3-49.6-178.8-67.9164000110.5W17 K19 E27 N42 F45 M62 Y75W17-I29 HydrophobicContact CB-CB 4.16Å; W17-I29 HydrophobicContact CB-CD1 4.31Å; W17-I29 WeakPolarHBondContact O-CB 3.48Å; W17-I29 PolarHBondContact O-N 3.44Å; K19-I29 HydrophobicContact CB-CD1 4Å; K19-I29 HydrophobicContact CB-CG1 4.25Å; E27-I29 PolarHBondContact O-N 3.02Å; I29-N42 WeakPolarHBondContact O-CB 3.4Å; I29-N42 PolarHBondContact O-N 3.01Å; I29-F45 HydrophobicContact CB-CD2 4.26Å; I29-F45 HydrophobicContact CB-CG 4.21Å; I29-F45 HydrophobicContact CG1-CD1 3.99Å; I29-F45 HydrophobicContact CG1-CD2 4.08Å; I29-F45 HydrophobicContact CG1-CE1 3.98Å; I29-F45 HydrophobicContact CG1-CE2 4.06Å; I29-F45 HydrophobicContact CG1-CG 4.03Å; I29-F45 HydrophobicContact CG1-CZ 4.01Å; I29-F45 HydrophobicContact CG2-CB 3.78Å; I29-F45 HydrophobicContact CG2-CD1 4.3Å; I29-F45 HydrophobicContact CG2-CD2 4.42Å; I29-F45 HydrophobicContact CG2-CG 3.92Å; I29-M62 HydrophobicContact CD1-CE 3.73Å; I29-M62 HydrophobicContact CD1-SD 3.83Å; I29-M62 HydrophobicContact CG2-SD 3.85Å; I29-Y75 HydrophobicContact CD1-CD1 3.72Å; I29-Y75 HydrophobicContact CD1-CE1 3.78Å
30G97.4Very high96.2Very high0 Ų056.6 Ų56.60%033%0.329CS..EExtended strand (participates in β ladder)trans170.8178.8-170.100000111.7H16 W17 W28 N40H16-G30 WeakPolarHBondContact CA-O 3.4Å; W17-G30 PolarHBondContact N-O 3.47Å; W28-G30 PolarHBondContact NE1-O 3.42Å; W28-G30 VanDerWaalsContact NE1-O 3.16Å; G30-N40 CarbonylContact C-O 3.58Å; G30-N40 WeakPolarHBondContact CA-O 3.49Å
31E97.2Very high96.2Very high28 Ų2855.8 Ų55.813%0.13132%0.323CS..EExtended strand (participates in β ladder)trans-146154.7-179.465.1-162.9162.300110.6W14 M15 H16 W28 T39 N40 L51W14-E31 HydrophobicContact CE3-CB 4.01Å; W14-E31 HydrophobicContact CE3-CG 3.41Å; W14-E31 VanDerWaalsContact CE3-CG 3.41Å; W14-E31 HydrophobicContact CZ3-CG 3.51Å; W14-E31 WeakPolarHBondContact CZ3-OE1 3.45Å; M15-E31 CarbonylContact O-C 3.54Å; M15-E31 VanDerWaalsContact O-CA 3.23Å; M15-E31 WeakPolarHBondContact O-CA 3.23Å; H16-E31 HydrophobicContact CB-CB 4.41Å; H16-E31 IonicContact CE1-OE2 3.78Å; H16-E31 PolarHBondContact CE1-OE2 2.64Å; H16-E31 IonicContact ND1-OE2 3.51Å; H16-E31 PolarHBondContact ND1-OE2 3.45Å; H16-E31 IonicContact NE2-OE2 2.64Å; W28-E31 HydrophobicContact CH2-CG 4.39Å; W28-E31 HydrophobicContact CZ2-CB 3.87Å; W28-E31 HydrophobicContact CZ2-CG 3.68Å; E31-T39 WeakPolarHBondContact O-CA 3.35Å; E31-N40 HydrophobicContact CG-CB 3.84Å; E31-N40 PolarHBondContact N-O 2.88Å; E31-N40 PolarHBondContact O-N 3.16Å; E31-N40 WeakPolarHBondContact OE1-CB 3.23Å; E31-N40 PolarHBondContact OE1-ND2 2.95Å; E31-L51 WeakPolarHBondContact O-CD1 3.32Å
32I97.8Very high96.3Very high2 Ų255.3 Ų55.31%0.0133%0.325CS..EExtended strand (participates in β ladder)trans-133.8132.3174.3-174.7158.7000109.3M15 P34 Y38 T39 L51 V53M15-I32 HydrophobicContact CB-CG2 4.07Å; M15-I32 PolarHBondContact N-O 2.83Å; M15-I32 PolarHBondContact O-N 2.81Å; I32-P34 VanDerWaalsContact O-CD 3.32Å; I32-P34 WeakPolarHBondContact O-CD 3.41Å; I32-Y38 CarbonylContact C-O 3.58Å; I32-Y38 VanDerWaalsContact CA-O 3.3Å; I32-Y38 WeakPolarHBondContact CA-O 3.43Å; I32-T39 HydrophobicContact CB-CG2 3.95Å; I32-T39 HydrophobicContact CD1-CG2 3.62Å; I32-T39 HydrophobicContact CG1-CG2 3.74Å; I32-L51 HydrophobicContact CB-CB 4.16Å; I32-L51 HydrophobicContact CB-CD1 4.4Å; I32-L51 HydrophobicContact CD1-CB 4.18Å; I32-L51 HydrophobicContact CG2-CB 4.43Å; I32-V53 HydrophobicContact CD1-CB 4.49Å; I32-V53 HydrophobicContact CD1-CG1 3.79Å; I32-V53 HydrophobicContact CD1-CG2 4.28Å; I32-V53 HydrophobicContact CG1-CG1 3.96Å; I32-V53 HydrophobicContact CG2-CG1 3.88Å
33D97.1Very high96.4Very high20 Ų2057.9 Ų57.911%0.10733%0.327CS..  trans-82.6113.9167.9-170.4-28.4000108.6W14 S35 D36 S37 Y38W14-D33 HydrophobicContact CD2-CB 4.11Å; W14-D33 HydrophobicContact CG-CB 4.39Å; W14-D33 HydrophobicContact CZ2-CB 3.98Å; W14-D33 VanDerWaalsContact NE1-CG 3.3Å; W14-D33 PolarHBondContact NE1-OD2 3.23Å; D33-S35 PolarHBondContact O-N 3.33Å; D33-S35 WeakPolarHBondContact OD1-CA 3.23Å; D33-S35 WeakPolarHBondContact OD1-CB 3.3Å; D33-S35 PolarHBondContact OD1-N 2.96Å; D33-S35 PolarHBondContact OD1-OG 2.9Å; D33-S35 PolarHBondContact OD2-OG 3.44Å; D33-D36 WeakPolarHBondContact CB-OD1 3.35Å; D33-S37 WeakPolarHBondContact O-CA 3Å; D33-S37 PolarHBondContact O-N 2.92Å; D33-Y38 PolarHBondContact N-O 3.3Å
34P96.6Very high96.4Very high0 Ų060.7 Ų60.70%031%0.313CS..THydrogen-bonded Turntrans-69.2-12.7179.7-16.832.3000113.8F10 Y13 I32 V53 K55F10-P34 HydrophobicContact CD1-CB 3.84Å; F10-P34 HydrophobicContact CD1-CG 4.44Å; F10-P34 HydrophobicContact CD2-CB 4.45Å; F10-P34 HydrophobicContact CD2-CG 4.2Å; F10-P34 HydrophobicContact CE1-CB 3.56Å; F10-P34 HydrophobicContact CE1-CG 4.08Å; F10-P34 HydrophobicContact CE2-CB 4.2Å; F10-P34 HydrophobicContact CE2-CG 3.79Å; F10-P34 HydrophobicContact CG-CB 4.3Å; F10-P34 HydrophobicContact CZ-CB 3.75Å; F10-P34 HydrophobicContact CZ-CG 3.73Å; Y13-P34 WeakPolarHBondContact O-CD 3.23Å; Y13-P34 WeakPolarHBondContact O-CG 3.03Å; I32-P34 VanDerWaalsContact O-CD 3.32Å; I32-P34 WeakPolarHBondContact O-CD 3.41Å; P34-V53 HydrophobicContact CB-CG1 4.05Å; P34-V53 HydrophobicContact CG-CG1 4.27Å; P34-K55 WeakPolarHBondContact O-CD 3.2Å; P34-K55 WeakPolarHBondContact O-CE 3.41Å; P34-K55 PolarHBondContact O-NZ 2.92Å
35S96.4Very high96.4Very high53 Ų5356.5 Ų56.537%0.37129%0.293SS..THydrogen-bonded Turntrans-72.3-43.1-179.974.30000112.5T11 D33 K55T11-S35 WeakPolarHBondContact O-CB 3.49Å; D33-S35 PolarHBondContact O-N 3.33Å; D33-S35 WeakPolarHBondContact OD1-CA 3.23Å; D33-S35 WeakPolarHBondContact OD1-CB 3.3Å; D33-S35 PolarHBondContact OD1-N 2.96Å; D33-S35 PolarHBondContact OD1-OG 2.9Å; D33-S35 PolarHBondContact OD2-OG 3.44Å; S35-K55 PolarHBondContact O-NZ 3.3Å
36D96.9Very high96.3Very high103 Ų10361.4 Ų61.455%0.55130%0.299SS*.THydrogen-bonded Turntrans-128.41.2-175.867.52.3000113.7D33 Y38D33-D36 WeakPolarHBondContact CB-OD1 3.35Å; D36-Y38 PolarHBondContact O-N 2.71Å; D36-Y38 WeakPolarHBondContact OD1-CB 3.35Å; D36-Y38 PolarHBondContact OD1-N 3.05Å
37S96.9Very high96.1Very high61 Ų6160.1 Ų60.143%0.42731%0.308SS..  trans64.419-176.9-52.30000114D33D33-S37 WeakPolarHBondContact O-CA 3Å; D33-S37 PolarHBondContact O-N 2.92Å
38Y97.6Very high96Very high125 Ų12561.7 Ų61.749%0.4932%0.315SS..  trans-60.9137.6171.4179.5-96.8000110.3W14 I32 D33 D36 N40W14-Y38 AromaticContact CH2-CD1 3.54Å; W14-Y38 HydrophobicContact CH2-CD1 3.54Å; W14-Y38 AromaticContact CH2-CE1 3.8Å; W14-Y38 HydrophobicContact CH2-CE1 3.8Å; W14-Y38 HydrophobicContact CZ2-CD1 4.28Å; W14-Y38 HydrophobicContact CZ3-CD1 4.15Å; W14-Y38 HydrophobicContact CZ3-CE1 4.32Å; I32-Y38 CarbonylContact C-O 3.58Å; I32-Y38 VanDerWaalsContact CA-O 3.3Å; I32-Y38 WeakPolarHBondContact CA-O 3.43Å; D33-Y38 PolarHBondContact N-O 3.3Å; D36-Y38 PolarHBondContact O-N 2.71Å; D36-Y38 WeakPolarHBondContact OD1-CB 3.35Å; D36-Y38 PolarHBondContact OD1-N 3.05Å; Y38-N40 HydrophobicContact CE1-CB 4.15Å
39T98Very high96.1Very high45 Ų4558.6 Ų58.628%0.27630%0.304SS..EExtended strand (participates in β ladder)trans-126.1141.4-179.452.50000111.4E31 I32 Y41 L51E31-T39 WeakPolarHBondContact O-CA 3.35Å; I32-T39 HydrophobicContact CB-CG2 3.95Å; I32-T39 HydrophobicContact CD1-CG2 3.62Å; I32-T39 HydrophobicContact CG1-CG2 3.74Å; T39-Y41 HydrophobicContact CG2-CE2 4.45Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.35Å; T39-L51 HydrophobicContact CG2-CB 4.02Å
40N97.1Very high96.1Very high65 Ų6561.9 Ų61.935%0.34832%0.324SS..EExtended strand (participates in β ladder)trans-129.9143.4171.4-179.727.5000109.2G30 E31 Y38G30-N40 CarbonylContact C-O 3.58Å; G30-N40 WeakPolarHBondContact CA-O 3.49Å; E31-N40 HydrophobicContact CG-CB 3.84Å; E31-N40 PolarHBondContact N-O 2.88Å; E31-N40 PolarHBondContact O-N 3.16Å; E31-N40 WeakPolarHBondContact OE1-CB 3.23Å; E31-N40 PolarHBondContact OE1-ND2 2.95Å; Y38-N40 HydrophobicContact CE1-CB 4.15Å
41Y97.8Very high96.1Very high48 Ų4862.3 Ų62.319%0.18833%0.326CS..EExtended strand (participates in β ladder)trans-132.8145.7-171-66.8-90.4000110.9T39 S49 L51T39-Y41 HydrophobicContact CG2-CE2 4.45Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.35Å; Y41-S49 WeakPolarHBondContact CD1-OG 3.45Å; Y41-S49 WeakPolarHBondContact CE1-O 3.09Å; Y41-S49 WeakPolarHBondContact CE1-OG 3.42Å; Y41-L51 HydrophobicContact CE1-CD1 3.98Å; Y41-L51 HydrophobicContact CE1-CG 3.68Å; Y41-L51 PolarHBondContact OH-N 2.03Å
42N96.6Very high96.2Very high46 Ų4664.4 Ų64.425%0.24634%0.341CS..  trans-67.4133.7157.2-177.6-27.2000109W28 I29 K44 F45 K46W28-N42 HydrophobicContact CE3-CB 3.79Å; W28-N42 HydrophobicContact CZ3-CB 3.95Å; W28-N42 VanDerWaalsContact CZ3-N 3.33Å; W28-N42 VanDerWaalsContact O-CB 3.23Å; W28-N42 WeakPolarHBondContact O-CB 3.37Å; W28-N42 PolarHBondContact O-ND2 2.69Å; I29-N42 WeakPolarHBondContact O-CB 3.4Å; I29-N42 PolarHBondContact O-N 3.01Å; N42-K44 PolarHBondContact O-N 2.9Å; N42-K44 VanDerWaalsContact O-N 3.08Å; N42-K44 PolarHBondContact OD1-N 2.9Å; N42-K44 VanDerWaalsContact OD1-N 3.1Å; N42-F45 HydrophobicContact CB-CD2 4.03Å; N42-F45 PolarHBondContact O-N 2.91Å; N42-K46 PolarHBondContact O-N 3.29Å; N42-K46 VanDerWaalsContact O-N 3.12Å
43Q94.9Very high96.2Very high175 Ų17565.6 Ų65.682%0.81835%0.348SS*.THydrogen-bonded Turntrans-53.3-33.4-177.9-68.5-176.8-600113.2F45 K46Q43-F45 PolarHBondContact O-N 3.12Å; Q43-K46 PolarHBondContact O-N 2.89Å
44K92.3Very high96.2Very high151 Ų15167.2 Ų67.266%0.65736%0.357SS*.THydrogen-bonded Turntrans-62.5-27.6177.9-66.9-175.3-178.1-179.90114.1E27 N42E27-K44 IonicContact OE2-NZ 2.71Å; N42-K44 PolarHBondContact O-N 2.9Å; N42-K44 VanDerWaalsContact O-N 3.08Å; N42-K44 PolarHBondContact OD1-N 2.9Å; N42-K44 VanDerWaalsContact OD1-N 3.1Å
45F94.2Very high96.2Very high10 Ų1071.9 Ų71.94%0.04438%0.377CS..THydrogen-bonded Turntrans-108.6-9-175.6-61.4-83.4000112.7K19 E27 I29 N42 Q43 G47 K48 S49K19-F45 HydrophobicContact CD-CE1 4.05Å; K19-F45 HydrophobicContact CD-CZ 4.15Å; E27-F45 HydrophobicContact CB-CE2 4.48Å; E27-F45 HydrophobicContact CB-CZ 4.42Å; I29-F45 HydrophobicContact CB-CD2 4.26Å; I29-F45 HydrophobicContact CB-CG 4.21Å; I29-F45 HydrophobicContact CG1-CD1 3.99Å; I29-F45 HydrophobicContact CG1-CD2 4.08Å; I29-F45 HydrophobicContact CG1-CE1 3.98Å; I29-F45 HydrophobicContact CG1-CE2 4.06Å; I29-F45 HydrophobicContact CG1-CG 4.03Å; I29-F45 HydrophobicContact CG1-CZ 4.01Å; I29-F45 HydrophobicContact CG2-CB 3.78Å; I29-F45 HydrophobicContact CG2-CD1 4.3Å; I29-F45 HydrophobicContact CG2-CD2 4.42Å; I29-F45 HydrophobicContact CG2-CG 3.92Å; N42-F45 HydrophobicContact CB-CD2 4.03Å; N42-F45 PolarHBondContact O-N 2.91Å; Q43-F45 PolarHBondContact O-N 3.12Å; F45-G47 PolarHBondContact O-N 2.94Å; F45-G47 VanDerWaalsContact O-N 3.13Å; F45-K48 PolarHBondContact O-N 3.43Å; F45-S49 PolarHBondContact O-N 2.9Å; F45-S49 PolarHBondContact O-OG 3.01Å; F45-S49 VanDerWaalsContact O-OG 3.09Å
46K91.5Very high96.2Very high158 Ų15874.6 Ų74.669%0.68740%0.396SS*.BIsolated β-bridgetrans-58.3117.9173.7-166.4173.1-175.6176.80109.5N42 Q43N42-K46 PolarHBondContact O-N 3.29Å; N42-K46 VanDerWaalsContact O-N 3.12Å; Q43-K46 PolarHBondContact O-N 2.89Å
47G91.7Very high96.2Very high68 Ų6871.4 Ų71.470%0.70138%0.382SS*.THydrogen-bonded Turntrans93-18.9-176.400000115.4F45F45-G47 PolarHBondContact O-N 2.94Å; F45-G47 VanDerWaalsContact O-N 3.13Å
48K94.8Very high96.2Very high69 Ų6970.3 Ų70.330%0.337%0.374SS..THydrogen-bonded Turntrans-91.5-30.2169.3-81.1-165.3168.2-161.80112.8F45 L64 S65 D71F45-K48 PolarHBondContact O-N 3.43Å; K48-L64 CarbonylContact O-C 3.59Å; K48-L64 WeakPolarHBondContact O-CA 3.39Å; K48-S65 PolarHBondContact O-N 2.95Å; K48-S65 PolarHBondContact O-OG 3.28Å; K48-D71 IonicContact NZ-OD1 3.62Å; K48-D71 IonicContact NZ-OD2 3.74Å; K48-D71 PolarHBondContact NZ-OD2 2.98Å
49S96.8Very high96.2Very high4 Ų464.7 Ų64.73%0.02835%0.353CS..EExtended strand (participates in β ladder)trans-115.6137.4-179.859.70000111.7Y41 F45 Q63Y41-S49 WeakPolarHBondContact CD1-OG 3.45Å; Y41-S49 WeakPolarHBondContact CE1-O 3.09Å; Y41-S49 WeakPolarHBondContact CE1-OG 3.42Å; F45-S49 PolarHBondContact O-N 2.9Å; F45-S49 PolarHBondContact O-OG 3.01Å; F45-S49 VanDerWaalsContact O-OG 3.09Å; S49-Q63 CarbonylContact C-O 3.57Å; S49-Q63 VanDerWaalsContact CA-O 3.31Å; S49-Q63 WeakPolarHBondContact CA-O 3.42Å
50T98.2Very high96.3Very high69 Ų6962.6 Ų62.642%0.42334%0.34SS..EExtended strand (participates in β ladder)trans-118.6122.9167.8-58.20000108.8T52 M62 Q63T50-T52 HydrophobicContact CG2-CG2 4.29Å; T50-M62 WeakPolarHBondContact O-CA 3.41Å; T50-Q63 PolarHBondContact N-O 3.28Å; T50-Q63 PolarHBondContact O-N 2.84Å
51L98.4Very high96.3Very high9 Ų963.4 Ų63.45%0.04734%0.339CS..EExtended strand (participates in β ladder)trans-99.7135177.2-52.2-176.4000110.5W17 E31 I32 T39 Y41 Y61 M62W17-L51 VanDerWaalsContact CD1-CD2 3.48Å; W17-L51 HydrophobicContact CG-CD2 4.06Å; E31-L51 WeakPolarHBondContact O-CD1 3.32Å; I32-L51 HydrophobicContact CB-CB 4.16Å; I32-L51 HydrophobicContact CB-CD1 4.4Å; I32-L51 HydrophobicContact CD1-CB 4.18Å; I32-L51 HydrophobicContact CG2-CB 4.43Å; T39-L51 HydrophobicContact CG2-CB 4.02Å; Y41-L51 HydrophobicContact CE1-CD1 3.98Å; Y41-L51 HydrophobicContact CE1-CG 3.68Å; Y41-L51 PolarHBondContact OH-N 2.03Å; L51-Y61 WeakPolarHBondContact CA-O 3.01Å; L51-M62 HydrophobicContact CD2-CB 3.66Å; L51-M62 HydrophobicContact CD2-CG 3.61Å; L51-M62 HydrophobicContact CD2-SD 3.92Å
52T98.4Very high96.3Very high71 Ų7161.2 Ų61.244%0.43633%0.33SS..EExtended strand (participates in β ladder)trans-140.6165175.463.80000111T50 Y61T50-T52 HydrophobicContact CG2-CG2 4.29Å; T52-Y61 PolarHBondContact N-O 3.01Å; T52-Y61 PolarHBondContact O-N 3.09Å
53V98.2Very high96.4Very high27 Ų2765.5 Ų65.516%0.16435%0.348CS..EExtended strand (participates in β ladder)trans-134.1145.4175.7-69.90000110.8F10 I32 P34 T59 A60F10-V53 HydrophobicContact CE1-CB 4.24Å; F10-V53 HydrophobicContact CE1-CG1 4.27Å; F10-V53 HydrophobicContact CZ-CB 4.41Å; F10-V53 HydrophobicContact CZ-CG1 3.99Å; I32-V53 HydrophobicContact CD1-CB 4.49Å; I32-V53 HydrophobicContact CD1-CG1 3.79Å; I32-V53 HydrophobicContact CD1-CG2 4.28Å; I32-V53 HydrophobicContact CG1-CG1 3.96Å; I32-V53 HydrophobicContact CG2-CG1 3.88Å; P34-V53 HydrophobicContact CB-CG1 4.05Å; P34-V53 HydrophobicContact CG-CG1 4.27Å; V53-T59 WeakPolarHBondContact CA-O 3.4Å; V53-A60 HydrophobicContact CG1-CB 4.16Å
54D97.8Very high96.5Very high54 Ų5458.7 Ų58.729%0.28932%0.318SS..EExtended strand (participates in β ladder)trans-114.9107.8163173.512.4000108.4S56 S57 S58 T59 Y61D54-S56 VanDerWaalsContact C-N 3.29Å; D54-S56 PolarHBondContact O-N 3.46Å; D54-S56 WeakPolarHBondContact OD1-CB 3.17Å; D54-S56 PolarHBondContact OD1-N 3.21Å; D54-S56 PolarHBondContact OD1-OG 2.84Å; D54-S56 PolarHBondContact OD2-OG 2.84Å; D54-S57 VanDerWaalsContact OD2-CB 3.23Å; D54-S57 WeakPolarHBondContact OD2-CB 3Å; D54-S57 PolarHBondContact OD2-OG 2.84Å; D54-S58 WeakPolarHBondContact O-CA 3.38Å; D54-S58 PolarHBondContact O-N 2.9Å; D54-S58 VanDerWaalsContact O-N 3.08Å; D54-T59 PolarHBondContact N-O 3.24Å; D54-T59 PolarHBondContact O-N 2.92Å; D54-Y61 HydrophobicContact CB-CE2 3.93Å
55K96Very high96.6Very high99 Ų9953.8 Ų53.843%0.4330%0.302SS..THydrogen-bonded Turntrans-69.2-30.3-178.4-54-175.3-162.8-172.20111.8T11 P34 S35 S58T11-K55 HydrophobicContact CG2-CD 4.29Å; P34-K55 WeakPolarHBondContact O-CD 3.2Å; P34-K55 WeakPolarHBondContact O-CE 3.41Å; P34-K55 PolarHBondContact O-NZ 2.92Å; S35-K55 PolarHBondContact O-NZ 3.3Å; K55-S58 PolarHBondContact O-N 2.85Å
56S95.9Very high96.5Very high109 Ų10958.2 Ų58.276%0.76234%0.335SS*.THydrogen-bonded Turntrans-68.1-39.2-17773.70000111.8D54D54-S56 VanDerWaalsContact C-N 3.29Å; D54-S56 PolarHBondContact O-N 3.46Å; D54-S56 WeakPolarHBondContact OD1-CB 3.17Å; D54-S56 PolarHBondContact OD1-N 3.21Å; D54-S56 PolarHBondContact OD1-OG 2.84Å; D54-S56 PolarHBondContact OD2-OG 2.84Å
57S97.3Very high96.6Very high36 Ų3653.8 Ų53.825%0.25232%0.318SS..THydrogen-bonded Turntrans-93.6-2.4176.468.40000113.8D54 T59D54-S57 VanDerWaalsContact OD2-CB 3.23Å; D54-S57 WeakPolarHBondContact OD2-CB 3Å; D54-S57 PolarHBondContact OD2-OG 2.84Å; S57-T59 VanDerWaalsContact C-N 3.3Å; S57-T59 PolarHBondContact O-N 2.86Å; S57-T59 PolarHBondContact O-OG1 3.26Å; S57-T59 WeakPolarHBondContact OG-CB 3.43Å; S57-T59 PolarHBondContact OG-OG1 2.85Å
58S97.1Very high96.7Very high38 Ų3853.4 Ų53.427%0.26630%0.302SS..THydrogen-bonded Turntrans54.444.4-172.8-62.90000112.7A5 D54 K55A5-S58 WeakPolarHBondContact CB-O 3.23Å; A5-S58 PolarHBondContact N-O 2.91Å; D54-S58 WeakPolarHBondContact O-CA 3.38Å; D54-S58 PolarHBondContact O-N 2.9Å; D54-S58 VanDerWaalsContact O-N 3.08Å; K55-S58 PolarHBondContact O-N 2.85Å
59T98.2Very high96.6Very high8 Ų853.5 Ų53.55%0.04931%0.311CS..EExtended strand (participates in β ladder)trans-121.8130.6-174.4-49.50000111.1C3 K4 V53 D54 S57 Y61C3-T59 WeakPolarHBondContact O-CA 3.29Å; K4-T59 HydrophobicContact CB-CG2 4.42Å; V53-T59 WeakPolarHBondContact CA-O 3.4Å; D54-T59 PolarHBondContact N-O 3.24Å; D54-T59 PolarHBondContact O-N 2.92Å; S57-T59 VanDerWaalsContact C-N 3.3Å; S57-T59 PolarHBondContact O-N 2.86Å; S57-T59 PolarHBondContact O-OG1 3.26Å; S57-T59 WeakPolarHBondContact OG-CB 3.43Å; S57-T59 PolarHBondContact OG-OG1 2.85Å; T59-Y61 HydrophobicContact CG2-CD1 4.36Å; T59-Y61 HydrophobicContact CG2-CD2 4.29Å; T59-Y61 HydrophobicContact CG2-CE1 3.74Å; T59-Y61 HydrophobicContact CG2-CE2 3.65Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.3Å
60A98.1Very high96.3Very high0 Ų059.9 Ų59.90%034%0.341CS..EExtended strand (participates in β ladder)trans-96.4149.1166.800000110.3S2 C3 F10 M15 W17 V53S2-A60 CarbonylContact C-O 3.46Å; S2-A60 WeakPolarHBondContact CA-O 3.32Å; C3-A60 PolarHBondContact N-O 3.02Å; C3-A60 PolarHBondContact O-N 3.25Å; F10-A60 HydrophobicContact CE2-CB 4.41Å; F10-A60 HydrophobicContact CZ-CB 4.03Å; M15-A60 HydrophobicContact CB-CB 4.09Å; M15-A60 HydrophobicContact CG-CB 3.63Å; W17-A60 HydrophobicContact CZ2-CB 4.34Å; V53-A60 HydrophobicContact CG1-CB 4.16Å
61Y98.5Very high96.1Very high83 Ų8357 Ų5733%0.32532%0.323SS..EExtended strand (participates in β ladder)trans-130.6147.7179.3-56.9-92.3000110.9L1 S2 L51 T52 D54 T59L1-Y61 VanDerWaalsContact O-CA 3.3Å; L1-Y61 WeakPolarHBondContact O-CA 3.31Å; S2-Y61 VanDerWaalsContact CB-CE1 3.49Å; L51-Y61 WeakPolarHBondContact CA-O 3.01Å; T52-Y61 PolarHBondContact N-O 3.01Å; T52-Y61 PolarHBondContact O-N 3.09Å; D54-Y61 HydrophobicContact CB-CE2 3.93Å; T59-Y61 HydrophobicContact CG2-CD1 4.36Å; T59-Y61 HydrophobicContact CG2-CD2 4.29Å; T59-Y61 HydrophobicContact CG2-CE1 3.74Å; T59-Y61 HydrophobicContact CG2-CE2 3.65Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.3Å
62M98.3Very high96Very high2 Ų258.1 Ų58.11%0.0133%0.332CS..EExtended strand (participates in β ladder)trans-126.8120.6166.1176.9170.17000108.8L1 W17 I29 T50 L51 L64 Y75L1-M62 HydrophobicContact CB-CB 4.48Å; L1-M62 HydrophobicContact CD1-CE 3.42Å; L1-M62 VanDerWaalsContact CD1-CE 3.42Å; L1-M62 PolarHBondContact N-O 3.26Å; L1-M62 PolarHBondContact O-N 3.01Å; W17-M62 HydrophobicContact CB-CE 4.23Å; W17-M62 HydrophobicContact CB-SD 3.79Å; W17-M62 HydrophobicContact CD2-CB 3.68Å; W17-M62 HydrophobicContact CD2-CE 4.06Å; W17-M62 HydrophobicContact CD2-CG 4.5Å; W17-M62 HydrophobicContact CD2-SD 4.07Å; W17-M62 HydrophobicContact CE3-CB 3.97Å; W17-M62 HydrophobicContact CE3-CE 3.63Å; W17-M62 HydrophobicContact CE3-SD 4.26Å; W17-M62 HydrophobicContact CG-CB 4.18Å; W17-M62 HydrophobicContact CG-CE 4.35Å; W17-M62 HydrophobicContact CG-SD 3.89Å; W17-M62 HydrophobicContact CH2-CB 4.16Å; W17-M62 HydrophobicContact CZ2-CB 3.9Å; W17-M62 HydrophobicContact CZ3-CB 4.2Å; W17-M62 HydrophobicContact CZ3-CE 4.31Å; I29-M62 HydrophobicContact CD1-CE 3.73Å; I29-M62 HydrophobicContact CD1-SD 3.83Å; I29-M62 HydrophobicContact CG2-SD 3.85Å; T50-M62 WeakPolarHBondContact O-CA 3.41Å; L51-M62 HydrophobicContact CD2-CB 3.66Å; L51-M62 HydrophobicContact CD2-CG 3.61Å; L51-M62 HydrophobicContact CD2-SD 3.92Å; M62-L64 HydrophobicContact CE-CD1 4.33Å; M62-L64 HydrophobicContact CE-CD2 4.24Å; M62-L64 HydrophobicContact CE-CG 4.37Å; M62-L64 HydrophobicContact CG-CD2 4.22Å; M62-L64 HydrophobicContact CG-CG 4.38Å; M62-L64 HydrophobicContact SD-CD2 4.08Å; M62-Y75 HydrophobicContact CE-CD1 3.57Å; M62-Y75 HydrophobicContact CE-CE1 4.12Å; M62-Y75 HydrophobicContact CE-CG 4.4Å
63Q98.1Very high95.9Very high135 Ų13555 Ų5563%0.63131%0.313SS*.EExtended strand (participates in β ladder)trans-95.3133.3168-174175.910.300108.7S49 T50S49-Q63 CarbonylContact C-O 3.57Å; S49-Q63 VanDerWaalsContact CA-O 3.31Å; S49-Q63 WeakPolarHBondContact CA-O 3.42Å; T50-Q63 PolarHBondContact N-O 3.28Å; T50-Q63 PolarHBondContact O-N 2.84Å
64L96.6Very high95.9Very high32 Ų3255.3 Ų55.317%0.16832%0.315CS..EExtended strand (participates in β ladder)trans-110.8138.1173.4-63.4168.9000108.9L1 K48 M62 L67 Y75 L93L1-L64 HydrophobicContact CD1-CD1 4.19Å; K48-L64 CarbonylContact O-C 3.59Å; K48-L64 WeakPolarHBondContact O-CA 3.39Å; M62-L64 HydrophobicContact CE-CD1 4.33Å; M62-L64 HydrophobicContact CE-CD2 4.24Å; M62-L64 HydrophobicContact CE-CG 4.37Å; M62-L64 HydrophobicContact CG-CD2 4.22Å; M62-L64 HydrophobicContact CG-CG 4.38Å; M62-L64 HydrophobicContact SD-CD2 4.08Å; L64-L67 HydrophobicContact CB-CD1 4.31Å; L64-L67 HydrophobicContact CB-CD2 3.78Å; L64-L67 HydrophobicContact CB-CG 4.19Å; L64-L67 HydrophobicContact CD1-CD2 4.13Å; L64-Y75 HydrophobicContact CD1-CD1 4.29Å; L64-Y75 HydrophobicContact CD1-CE1 3.67Å; L64-Y75 HydrophobicContact CD1-CE2 4.37Å; L64-L93 HydrophobicContact CD1-CD2 3.82Å
65S94.8Very high95.9Very high48 Ų4853 Ų5334%0.33630%0.302SS..  trans-124.3158.217958.20000111.1K48 L67K48-S65 PolarHBondContact O-N 2.95Å; K48-S65 PolarHBondContact O-OG 3.28Å; S65-L67 VanDerWaalsContact C-N 3.27Å; S65-L67 PolarHBondContact O-N 3.13Å
66S91.9Very high96Very high104 Ų10450.3 Ų50.373%0.72729%0.29SS*.SBendtrans51.744.9176.5-54.70000113.4
67L93.1Very high96.1Very high64 Ų6445.8 Ų45.834%0.33526%0.258SS..  trans-67.1138.9-177.6-72172.6000111.5L64 S65 D71 L93 V95L64-L67 HydrophobicContact CB-CD1 4.31Å; L64-L67 HydrophobicContact CB-CD2 3.78Å; L64-L67 HydrophobicContact CB-CG 4.19Å; L64-L67 HydrophobicContact CD1-CD2 4.13Å; S65-L67 VanDerWaalsContact C-N 3.27Å; S65-L67 PolarHBondContact O-N 3.13Å; L67-D71 HydrophobicContact CD2-CB 3.56Å; L67-L93 HydrophobicContact CD1-CD2 4Å; L67-L93 HydrophobicContact CD2-CD2 4.21Å; L67-V95 HydrophobicContact CB-CG1 4.23Å; L67-V95 HydrophobicContact CB-CG2 4.04Å; L67-V95 HydrophobicContact CD1-CG2 4.22Å
68T93.3Very high96Very high61 Ų6144.1 Ų44.137%0.37425%0.246SC..  trans-118.1173170.4680000110.4E70 D71 V95T68-E70 PolarHBondContact O-N 2.92Å; T68-E70 VanDerWaalsContact O-N 3.17Å; T68-D71 PolarHBondContact N-OD2 2.8Å; T68-D71 WeakPolarHBondContact O-CA 3.17Å; T68-D71 WeakPolarHBondContact O-CB 3.5Å; T68-D71 PolarHBondContact O-N 2.93Å; T68-V95 WeakPolarHBondContact O-CB 3.03Å; T68-V95 WeakPolarHBondContact O-CG1 3.39Å
69S93.3Very high95.7Very high70 Ų7044 Ų4449%0.4924%0.24SC..G310 helixtrans-56.9-29.917653.10000113.1D71 S72 V95S69-D71 PolarHBondContact O-N 3.46Å; S69-S72 VanDerWaalsContact O-CB 3.29Å; S69-S72 WeakPolarHBondContact O-CB 3.31Å; S69-S72 PolarHBondContact O-N 2.88Å; S69-S72 PolarHBondContact O-OG 2.79Å; S69-V95 WeakPolarHBondContact CA-O 3.23Å
70E90.7Very high95Very high139 Ų13945.6 Ų45.665%0.6525%0.248SC*.G310 helixtrans-67.7-12.8174.6-58.5-177.8171.400114K19 R21 T68 S72K19-E70 PolarHBondContact NZ-O 2.77Å; R21-E70 PolarHBondContact NE-O 3.42Å; R21-E70 PolarHBondContact NH2-O 2.99Å; T68-E70 PolarHBondContact O-N 2.92Å; T68-E70 VanDerWaalsContact O-N 3.17Å; E70-S72 VanDerWaalsContact C-N 3.32Å
71D93.7Very high93.6Very high7 Ų747.4 Ų47.44%0.03726%0.261CS..G310 helixtrans-84.8-5.7172.8-67.4-46.5000113.3K19 K48 L67 T68 S69 A73 Y75K19-D71 IonicContact NZ-OD1 3.9Å; K19-D71 PolarHBondContact NZ-OD1 3.1Å; K48-D71 IonicContact NZ-OD1 3.62Å; K48-D71 IonicContact NZ-OD2 3.74Å; K48-D71 PolarHBondContact NZ-OD2 2.98Å; L67-D71 HydrophobicContact CD2-CB 3.56Å; T68-D71 PolarHBondContact N-OD2 2.8Å; T68-D71 WeakPolarHBondContact O-CA 3.17Å; T68-D71 WeakPolarHBondContact O-CB 3.5Å; T68-D71 PolarHBondContact O-N 2.93Å; S69-D71 PolarHBondContact O-N 3.46Å; D71-A73 PolarHBondContact O-N 2.87Å; D71-Y75 WeakPolarHBondContact O-CE2 3.5Å; D71-Y75 PolarHBondContact O-OH 2.68Å
72S96Very high91.9Very high34 Ų3453.2 Ų53.224%0.23828%0.284CS..  trans-63.6119.9171.7-55.40000111.5S69 E70 L93 V95S69-S72 VanDerWaalsContact O-CB 3.29Å; S69-S72 WeakPolarHBondContact O-CB 3.31Å; S69-S72 PolarHBondContact O-N 2.88Å; S69-S72 PolarHBondContact O-OG 2.79Å; E70-S72 VanDerWaalsContact C-N 3.32Å; S72-L93 CarbonylContact C-O 3.57Å; S72-L93 VanDerWaalsContact CA-O 3.23Å; S72-L93 WeakPolarHBondContact CA-O 3.46Å; S72-V95 PolarHBondContact OG-N 3.08Å; S72-V95 PolarHBondContact OG-O 2.93Å
73A97.4Very high90.2Very high5 Ų562 Ų624%0.04132%0.318CS..EExtended strand (participates in β ladder)trans-170171.9-172.600000111.1K19 Q20 R21 D71 Y75 L93K19-A73 HydrophobicContact CD-CB 4.11Å; K19-A73 HydrophobicContact CG-CB 3.48Å; K19-A73 VanDerWaalsContact CG-CB 3.48Å; Q20-A73 VanDerWaalsContact O-CB 3.31Å; Q20-A73 WeakPolarHBondContact O-CB 3.45Å; R21-A73 HydrophobicContact CG-CB 4.23Å; D71-A73 PolarHBondContact O-N 2.87Å; A73-Y75 HydrophobicContact CB-CD2 4.29Å; A73-Y75 HydrophobicContact CB-CE2 3.8Å; A73-L93 PolarHBondContact N-O 3.32Å; A73-L93 PolarHBondContact O-N 2.9Å
74V98.3Very high89Confident34 Ų3459.4 Ų59.421%0.20631%0.305CS..EExtended strand (participates in β ladder)trans-90.4131.3160.6-169.80000108.8Q20 Y76Q20-V74 PolarHBondContact N-O 2.79Å; Q20-V74 PolarHBondContact O-N 3.08Å; V74-Y76 HydrophobicContact CB-CE2 3.86Å; V74-Y76 HydrophobicContact CG1-CD1 4.48Å; V74-Y76 HydrophobicContact CG1-CD2 4.35Å; V74-Y76 HydrophobicContact CG1-CE1 3.8Å; V74-Y76 HydrophobicContact CG1-CE2 3.68Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.16Å
75Y98.3Very high88Confident4 Ų461.3 Ų61.32%0.01632%0.315CS..EExtended strand (participates in β ladder)trans-110.2129.7178.3-70.9-97.3000110L1 V18 K19 I29 M62 L64 D71 A73 G90 T91 L93L1-Y75 HydrophobicContact CD1-CD1 4.02Å; L1-Y75 HydrophobicContact CD1-CD2 4.36Å; L1-Y75 HydrophobicContact CD1-CG 3.74Å; V18-Y75 CarbonylContact O-C 3.55Å; V18-Y75 WeakPolarHBondContact O-CA 3.3Å; K19-Y75 HydrophobicContact CB-CD1 4.26Å; K19-Y75 HydrophobicContact CB-CE1 4.07Å; K19-Y75 HydrophobicContact CD-CE1 4.08Å; K19-Y75 HydrophobicContact CG-CD1 4.38Å; K19-Y75 HydrophobicContact CG-CE1 3.91Å; K19-Y75 HydrophobicContact CG-CE2 4.48Å; I29-Y75 HydrophobicContact CD1-CD1 3.72Å; I29-Y75 HydrophobicContact CD1-CE1 3.78Å; M62-Y75 HydrophobicContact CE-CD1 3.57Å; M62-Y75 HydrophobicContact CE-CE1 4.12Å; M62-Y75 HydrophobicContact CE-CG 4.4Å; L64-Y75 HydrophobicContact CD1-CD1 4.29Å; L64-Y75 HydrophobicContact CD1-CE1 3.67Å; L64-Y75 HydrophobicContact CD1-CE2 4.37Å; D71-Y75 WeakPolarHBondContact O-CE2 3.5Å; D71-Y75 PolarHBondContact O-OH 2.68Å; A73-Y75 HydrophobicContact CB-CD2 4.29Å; A73-Y75 HydrophobicContact CB-CE2 3.8Å; Y75-G90 CarbonylContact O-C 3.46Å; Y75-G90 VanDerWaalsContact O-CA 3.23Å; Y75-G90 WeakPolarHBondContact O-CA 3.48Å; Y75-T91 PolarHBondContact N-O 3.27Å; Y75-T91 PolarHBondContact O-N 3.23Å; Y75-L93 HydrophobicContact CD2-CB 3.84Å; Y75-L93 HydrophobicContact CD2-CD2 4.37Å; Y75-L93 HydrophobicContact CE2-CB 3.75Å; Y75-L93 HydrophobicContact CE2-CD2 3.74Å; Y75-L93 HydrophobicContact CE2-CG 4.33Å
76Y97.9Very high87.7Confident44 Ų4466 Ų6617%0.17333%0.326CS..EExtended strand (participates in β ladder)trans-116.9148.8-179.3-54.6-89.9000110.3W17 V18 Q20 V74 W87W17-Y76 WeakPolarHBondContact CA-O 3.16Å; V18-Y76 PolarHBondContact N-O 3.01Å; V18-Y76 PolarHBondContact O-N 2.9Å; Q20-Y76 HydrophobicContact CB-CD2 4.48Å; Q20-Y76 HydrophobicContact CB-CE2 3.75Å; Q20-Y76 PolarHBondContact OE1-OH 2.72Å; V74-Y76 HydrophobicContact CB-CE2 3.86Å; V74-Y76 HydrophobicContact CG1-CD1 4.48Å; V74-Y76 HydrophobicContact CG1-CD2 4.35Å; V74-Y76 HydrophobicContact CG1-CE1 3.8Å; V74-Y76 HydrophobicContact CG1-CE2 3.68Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.16Å; Y76-W87 HydrophobicContact CG-CE3 4.17Å; Y76-W87 HydrophobicContact CG-CZ3 4.4Å
77C96.8Very high87.8Confident13 Ų1365.8 Ų65.89%0.08831%0.31CS..EExtended strand (participates in β ladder)trans-103.1147.315860.90000109.2C3 M15 H16 W17 G88C3-C77 HydrophobicContact CB-CB 3.45Å; C3-C77 VanDerWaalsContact CB-CB 3.45Å; C3-C77 WeakPolarHBondContact CB-SG 3.46Å; C3-C77 WeakPolarHBondContact SG-CB 3.46Å; C3-C77 CovalentContact SG-SG 2.03Å; C3-C77 PolarHBondContact SG-SG 2.88Å; M15-C77 HydrophobicContact CG-CB 4.49Å; M15-C77 HydrophobicContact SD-CB 3.75Å; H16-C77 CarbonylContact O-C 3.53Å; H16-C77 WeakPolarHBondContact O-CA 3.25Å; W17-C77 HydrophobicContact CD2-CB 4.43Å; W17-C77 HydrophobicContact CE3-CB 4.19Å; W17-C77 HydrophobicContact CH2-CB 4.28Å; W17-C77 HydrophobicContact CZ2-CB 4.49Å; W17-C77 HydrophobicContact CZ3-CB 4.11Å; C77-G88 PolarHBondContact O-N 3.47Å
78A95.4Very high87.8Confident1 Ų164 Ų641%0.00831%0.307CS..EExtended strand (participates in β ladder)trans-139.3139.5176.500000110.8H16 F84 Y86 W87H16-A78 PolarHBondContact N-O 2.85Å; H16-A78 PolarHBondContact O-N 3.37Å; A78-F84 HydrophobicContact CB-CD1 3.7Å; A78-F84 HydrophobicContact CB-CE1 4.35Å; A78-F84 HydrophobicContact CB-CG 4.48Å; A78-Y86 CarbonylContact C-O 3.59Å; A78-Y86 VanDerWaalsContact CA-O 3.23Å; A78-Y86 WeakPolarHBondContact CA-O 3.39Å; A78-W87 HydrophobicContact CB-CD2 3.77Å; A78-W87 HydrophobicContact CB-CE3 3.93Å; A78-W87 HydrophobicContact CB-CG 4.24Å; A78-W87 HydrophobicContact CB-CH2 4.34Å; A78-W87 HydrophobicContact CB-CZ2 4.2Å; A78-W87 HydrophobicContact CB-CZ3 4.21Å
79R91.8Very high87.9Confident35 Ų3570.3 Ų70.313%0.13233%0.332CS..EExtended strand (participates in β ladder)trans-89.3137.1173.4-172.8-168.979.8-175.49.6109.1Y8 Y13 D85 Y86Y8-R79 VanDerWaalsContact CD1-NH1 3.3Å; Y8-R79 HydrophobicContact CE2-CG 4.23Å; Y8-R79 VanDerWaalsContact CZ-CD 3.4Å; Y13-R79 HydrophobicContact CD2-CG 4.4Å; Y13-R79 HydrophobicContact CG-CG 3.93Å; R79-D85 PolarHBondContact O-N 2.99Å; R79-Y86 PolarHBondContact N-O 3.22Å
80N82.8Confident88.1Confident42 Ų4268 Ų6823%0.22532%0.32CS..EExtended strand (participates in β ladder)trans-115.5126.4173-173.5-6.9000111.2Y13 W14 H16 Y82 Y83Y13-N80 VanDerWaalsContact CD1-O 3.3Å; Y13-N80 WeakPolarHBondContact CD1-O 3.37Å; W14-N80 PolarHBondContact O-N 3.01Å; H16-N80 WeakPolarHBondContact NE2-CB 3.42Å; H16-N80 PolarHBondContact NE2-ND2 3.18Å; N80-Y82 VanDerWaalsContact OD1-C 3.31Å; N80-Y82 VanDerWaalsContact OD1-CA 3.31Å; N80-Y82 WeakPolarHBondContact OD1-CA 3.5Å; N80-Y82 PolarHBondContact OD1-N 2.84Å; N80-Y83 PolarHBondContact OD1-N 3.16Å; N80-Y83 PolarHBondContact OD1-O 3.28Å
81S67.6Low88.4Confident39 Ų3965.1 Ų65.127%0.27331%0.312SS..SBendtrans-103.4-43.5161.683.80000111.7D85S81-D85 PolarHBondContact OG-OD2 2.81Å
82Y63.3Low88.6Confident205 Ų20569.5 Ų69.580%0.80434%0.339SS*.SBendtrans-155.2-25.3170.3-69.1-77000112.4N80N80-Y82 VanDerWaalsContact OD1-C 3.31Å; N80-Y82 VanDerWaalsContact OD1-CA 3.31Å; N80-Y82 WeakPolarHBondContact OD1-CA 3.5Å; N80-Y82 PolarHBondContact OD1-N 2.84Å
83Y64.1Low88.6Confident186 Ų18670 Ų7073%0.72934%0.339SS*.SBendtrans-127.3165163.9-59.5-85.1000107.8N80 D85N80-Y83 PolarHBondContact OD1-N 3.16Å; N80-Y83 PolarHBondContact OD1-O 3.28Å; Y83-D85 WeakPolarHBondContact CB-OD1 3.46Å; Y83-D85 PolarHBondContact O-N 2.95Å; Y83-D85 VanDerWaalsContact O-OD1 3.13Å
84F71.6Confident88.5Confident81 Ų8175.1 Ų75.136%0.35537%0.369SS..  trans-6972.1176.2-70.3-70000111.2H16 A78 Y86 W87H16-F84 HydrophobicContact CB-CD1 4.47Å; H16-F84 HydrophobicContact CB-CE1 3.59Å; H16-F84 HydrophobicContact CB-CZ 4.36Å; H16-F84 AromaticContact CD2-CE1 3.61Å; H16-F84 AromaticContact CE1-CE1 3.79Å; H16-F84 AromaticContact CG-CE1 3.38Å; H16-F84 AromaticContact ND1-CE1 3.49Å; H16-F84 WeakPolarHBondContact ND1-CE1 3.44Å; H16-F84 AromaticContact ND1-CZ 3.73Å; H16-F84 AromaticContact NE2-CE1 3.88Å; A78-F84 HydrophobicContact CB-CD1 3.7Å; A78-F84 HydrophobicContact CB-CE1 4.35Å; A78-F84 HydrophobicContact CB-CG 4.48Å; F84-Y86 VanDerWaalsContact C-N 3.3Å; F84-Y86 PolarHBondContact O-N 2.97Å; F84-W87 HydrophobicContact CB-CZ2 3.69Å; F84-W87 HydrophobicContact CD1-CZ2 4.43Å; F84-W87 HydrophobicContact CD2-CZ2 4.3Å; F84-W87 AromaticContact CG-CZ2 3.92Å; F84-W87 HydrophobicContact CG-CZ2 3.92Å; F84-W87 PolarHBondContact O-NE1 2.8Å
85D76.3Confident88.2Confident71 Ų7174.9 Ų74.938%0.3837%0.368SS..  trans-71.9-26.2-165.2-57.9-36.3000112.1R79 S81 Y83R79-D85 PolarHBondContact O-N 2.99Å; S81-D85 PolarHBondContact OG-OD2 2.81Å; Y83-D85 WeakPolarHBondContact CB-OD1 3.46Å; Y83-D85 PolarHBondContact O-N 2.95Å; Y83-D85 VanDerWaalsContact O-OD1 3.13Å
86Y87.4Confident87.8Confident146 Ų14678.5 Ų78.557%0.57339%0.394SS*.EExtended strand (participates in β ladder)trans-139.4131.8-177-65.3-91.1000111.7A78 R79 F84A78-Y86 CarbonylContact C-O 3.59Å; A78-Y86 VanDerWaalsContact CA-O 3.23Å; A78-Y86 WeakPolarHBondContact CA-O 3.39Å; R79-Y86 PolarHBondContact N-O 3.22Å; F84-Y86 VanDerWaalsContact C-N 3.3Å; F84-Y86 PolarHBondContact O-N 2.97Å
87W93.8Very high86.8Confident100 Ų10081.8 Ų81.838%0.37942%0.423SS..EExtended strand (participates in β ladder)trans-117.8140.8179.7-66.972.9000110.4V18 L26 Y76 A78 F84V18-W87 HydrophobicContact CB-CH2 4.21Å; V18-W87 HydrophobicContact CB-CZ3 3.84Å; V18-W87 HydrophobicContact CG1-CH2 4.18Å; V18-W87 HydrophobicContact CG1-CZ3 4.04Å; V18-W87 HydrophobicContact CG2-CH2 3.8Å; V18-W87 HydrophobicContact CG2-CZ3 3.82Å; L26-W87 HydrophobicContact CD1-CH2 3.89Å; L26-W87 HydrophobicContact CD1-CZ2 4.45Å; L26-W87 HydrophobicContact CD1-CZ3 4.42Å; Y76-W87 HydrophobicContact CG-CE3 4.17Å; Y76-W87 HydrophobicContact CG-CZ3 4.4Å; A78-W87 HydrophobicContact CB-CD2 3.77Å; A78-W87 HydrophobicContact CB-CE3 3.93Å; A78-W87 HydrophobicContact CB-CG 4.24Å; A78-W87 HydrophobicContact CB-CH2 4.34Å; A78-W87 HydrophobicContact CB-CZ2 4.2Å; A78-W87 HydrophobicContact CB-CZ3 4.21Å; F84-W87 HydrophobicContact CB-CZ2 3.69Å; F84-W87 HydrophobicContact CD1-CZ2 4.43Å; F84-W87 HydrophobicContact CD2-CZ2 4.3Å; F84-W87 AromaticContact CG-CZ2 3.92Å; F84-W87 HydrophobicContact CG-CZ2 3.92Å; F84-W87 PolarHBondContact O-NE1 2.8Å
88G94.3Very high85.5Confident27 Ų2789 Ų8928%0.27846%0.456SS..  trans-66.2161.3163.300000110.8C77 G90C77-G88 PolarHBondContact O-N 3.47Å; G88-G90 PolarHBondContact O-N 2.66Å
89Q95.3Very high83.9Confident193 Ų19393.7 Ų93.790%0.90249%0.489SS*.  trans-62.2-13.6-179.9-64.5-61.8-49.600114
90G96.4Very high82Confident23 Ų23101.5 Ų101.524%0.23753%0.527CS..  trans85.1160.1-174.300000112.1Y75 G88Y75-G90 CarbonylContact O-C 3.46Å; Y75-G90 VanDerWaalsContact O-CA 3.23Å; Y75-G90 WeakPolarHBondContact O-CA 3.48Å; G88-G90 PolarHBondContact O-N 2.66Å
91T97.6Very high80.4Confident77 Ų77108 Ų10847%0.47258%0.576SS.*EExtended strand (participates in β ladder)trans-137.3123.7173.9-62.20000108.5L1 Y75 L93L1-T91 HydrophobicContact CD2-CG2 3.79Å; Y75-T91 PolarHBondContact N-O 3.27Å; Y75-T91 PolarHBondContact O-N 3.23Å; T91-L93 PolarHBondContact O-N 3.47Å
92T97.6Very high81.1Confident100 Ų100111.5 Ų111.561%0.61359%0.591SS**EExtended strand (participates in β ladder)trans-73.5123.6174.5-54.90000109.3
93L95.8Very high82Confident45 Ų45106.6 Ų106.624%0.23658%0.58CS.*EExtended strand (participates in β ladder)trans-109.5125.7168177.664.8000107.8L64 L67 S72 A73 Y75 T91 V95L64-L93 HydrophobicContact CD1-CD2 3.82Å; L67-L93 HydrophobicContact CD1-CD2 4Å; L67-L93 HydrophobicContact CD2-CD2 4.21Å; S72-L93 CarbonylContact C-O 3.57Å; S72-L93 VanDerWaalsContact CA-O 3.23Å; S72-L93 WeakPolarHBondContact CA-O 3.46Å; A73-L93 PolarHBondContact N-O 3.32Å; A73-L93 PolarHBondContact O-N 2.9Å; Y75-L93 HydrophobicContact CD2-CB 3.84Å; Y75-L93 HydrophobicContact CD2-CD2 4.37Å; Y75-L93 HydrophobicContact CE2-CB 3.75Å; Y75-L93 HydrophobicContact CE2-CD2 3.74Å; Y75-L93 HydrophobicContact CE2-CG 4.33Å; T91-L93 PolarHBondContact O-N 3.47Å; L93-V95 HydrophobicContact CD2-CG2 4.43Å; L93-V95 HydrophobicContact CG-CG2 4.2Å
94T95.6Very high83Confident111 Ų111102.2 Ų102.268%0.68157%0.571SS**  trans-116.6127.3173.8-56.50000108.4
95V93.3Very high83.7Confident29 Ų29103.4 Ų103.418%0.17658%0.584CS.*  trans-115.5108.1177.4-174.50000107.4L67 T68 S69 S72 L93L67-V95 HydrophobicContact CB-CG1 4.23Å; L67-V95 HydrophobicContact CB-CG2 4.04Å; L67-V95 HydrophobicContact CD1-CG2 4.22Å; T68-V95 WeakPolarHBondContact O-CB 3.03Å; T68-V95 WeakPolarHBondContact O-CG1 3.39Å; S69-V95 WeakPolarHBondContact CA-O 3.23Å; S72-V95 PolarHBondContact OG-N 3.08Å; S72-V95 PolarHBondContact OG-O 2.93Å; L93-V95 HydrophobicContact CD2-CG2 4.43Å; L93-V95 HydrophobicContact CG-CG2 4.2Å
96S89.8Confident84.1Confident81 Ų81105.4 Ų105.457%0.56660%0.597SS**  trans-87.7146.4173.554.60000110.2E98S96-E98 PolarHBondContact O-N 2.61Å
97S76.9Confident83.9Confident112 Ų112102.7 Ų102.778%0.78360%0.598SS**  trans-85.822.5175.357.90000112.6S99S97-S99 PolarHBondContact O-N 3.46Å
98E69.4Low83.2Confident165 Ų165102.9 Ų102.977%0.77161%0.614SS**  trans-64.4107.7-177.5-82.4178.8163.300109.7S96 Q100S96-E98 PolarHBondContact O-N 2.61Å; E98-Q100 PolarHBondContact O-N 2.65Å
99S61.8Low82.4Confident100 Ų100108.8 Ų108.870%0.69964%0.64SS**  trans-60.8115.9152.249.30000106.5S97 S101S97-S99 PolarHBondContact O-N 3.46Å; S99-S101 PolarHBondContact O-N 3.3Å
100Q51.8Low81.3Confident199 Ų199101.8 Ų101.893%0.9362%0.618SS**  trans-61.197.2158.3-73.5-179.612.800106.1E98E98-Q100 PolarHBondContact O-N 2.65Å
101S49.6Very low79.9Confident179 Ų179108.9 Ų108.9100%1.25265%0.653SS**  trans-71.5016654.90000109.9S99S99-S101 PolarHBondContact O-N 3.3Å

Retrieved 101 of 101 residues in 21.3 ms (Link to these results)

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