X5J5H0_MOUSE Loading...

IgA heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5H0, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 86 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
1A68.5Low88.2Confident156 Ų15698.9 Ų98.9100%1.28960%0.603SS**  0131.4000000107.4
2E79Confident88.9Confident131 Ų13194.3 Ų94.361%0.61257%0.572SS**  trans-101127.1178.3-170.6172.8174.600108.6V4 V10E2-V4 HydrophobicContact CG-CG1 4.37Å; E2-V10 WeakPolarHBondContact OE1-CG2 3.42Å; E2-V10 WeakPolarHBondContact OE2-CG2 3.35Å
3L85.7Confident89.6Confident175 Ų17593.5 Ų93.592%0.91657%0.573SS**  trans-104.9121.8175.6-73.6165.5000107.8
4V88.4Confident90.1Very high65 Ų6590.6 Ų90.639%0.39456%0.557SS.*  trans-124.7143.7-176.3-91.30000109.6E2 A8 V10 L78E2-V4 HydrophobicContact CG-CG1 4.37Å; V4-A8 HydrophobicContact CB-CB 4.49Å; V4-V10 HydrophobicContact CG1-CB 4.5Å; V4-L78 HydrophobicContact CB-CD1 4.14Å; V4-L78 HydrophobicContact CG2-CD1 3.56Å
5M88.1Confident90.6Very high155 Ų15595.1 Ų95.176%0.76457%0.566SS**  trans-69.2147.9177.6-66.8-172.2-71.100110.6G7 A8M5-G7 PolarHBondContact O-N 3.24Å; M5-A8 WeakPolarHBondContact O-CB 3.38Å; M5-A8 PolarHBondContact O-N 2.98Å
6P89.1Confident90.9Very high119 Ų11989.9 Ų89.977%0.77354%0.537SS*.THydrogen-bonded Turntrans-53.2139.7169.6-24.634.2000111.4A8P6-A8 PolarHBondContact O-N 3.32Å
7G90.7Very high91.2Very high52 Ų5290.8 Ų90.854%0.53655%0.549SS..THydrogen-bonded Turntrans80.1-11.6-17600000114.8M5 L78M5-G7 PolarHBondContact O-N 3.24Å; G7-L78 PolarHBondContact N-O 2.79Å
8A93.9Very high91.5Very high32 Ų3290.7 Ų90.726%0.26457%0.57SS.*  trans-68.8169.417400000111.6V4 M5 P6 S77 L78V4-A8 HydrophobicContact CB-CB 4.49Å; M5-A8 WeakPolarHBondContact O-CB 3.38Å; M5-A8 PolarHBondContact O-N 2.98Å; P6-A8 PolarHBondContact O-N 3.32Å; A8-S77 PolarHBondContact O-N 2.82Å; A8-L78 WeakPolarHBondContact O-CB 3.3Å; A8-L78 VanDerWaalsContact O-CG 3.32Å; A8-L78 WeakPolarHBondContact O-CG 3.37Å; A8-L78 PolarHBondContact O-N 3.19Å
9S94.9Very high91.6Very high66 Ų6691.1 Ų91.146%0.46256%0.56SS.*  trans-114.8146.4170.1-57.40000109.7L75 S76S9-L75 CarbonylContact C-O 3.56Å; S9-L75 WeakPolarHBondContact CA-O 3.36Å; S9-L75 WeakPolarHBondContact CB-O 3.46Å; S9-S76 WeakPolarHBondContact OG-CA 3.44Å
10V95.3Very high91.8Very high16 Ų1691 Ų9110%0.09756%0.559CS.*EExtended strand (participates in β ladder)trans-125.4147.8175.469.80000110E2 V4 Q74 L75 L78E2-V10 WeakPolarHBondContact OE1-CG2 3.42Å; E2-V10 WeakPolarHBondContact OE2-CG2 3.35Å; V4-V10 HydrophobicContact CG1-CB 4.5Å; V10-Q74 CarbonylContact O-C 3.59Å; V10-Q74 WeakPolarHBondContact O-CA 3.48Å; V10-L75 HydrophobicContact CG1-CB 4.06Å; V10-L75 HydrophobicContact CG1-CD1 4.39Å; V10-L75 PolarHBondContact N-O 3.16Å; V10-L75 PolarHBondContact O-N 3.34Å; V10-L78 HydrophobicContact CB-CD1 4.04Å; V10-L78 HydrophobicContact CG1-CD1 3.8Å; V10-L78 HydrophobicContact CG1-CD2 4.44Å
11K96.4Very high92.1Very high121 Ų12187 Ų8753%0.52653%0.534SS..EExtended strand (participates in β ladder)trans-118.9110.8175.1-173.3178-179.5-179.60109.9Y72K11-Y72 HydrophobicContact CD-CD1 4.33Å; K11-Y72 VanDerWaalsContact CE-CG 3.47Å; K11-Y72 HydrophobicContact CG-CD1 4.3Å
12L96.8Very high93.4Very high43 Ų4382 Ų8223%0.22549%0.488CS..EExtended strand (participates in β ladder)trans-89147.7175.2-62.1163.1000109.7W28 Y72 M73 L75 Y86L12-W28 HydrophobicContact CB-CH2 4.06Å; L12-W28 HydrophobicContact CB-CZ3 3.83Å; L12-Y72 CarbonylContact O-C 3.57Å; L12-Y72 WeakPolarHBondContact O-CA 3.33Å; L12-Y72 WeakPolarHBondContact O-CB 3.49Å; L12-M73 HydrophobicContact CD1-CE 3.42Å; L12-M73 VanDerWaalsContact CD1-CE 3.42Å; L12-M73 PolarHBondContact N-O 3.3Å; L12-M73 PolarHBondContact O-N 3.44Å; L12-L75 HydrophobicContact CD1-CD1 4.37Å; L12-Y86 HydrophobicContact CD1-CD1 4.39Å; L12-Y86 HydrophobicContact CD1-CD2 4.41Å; L12-Y86 HydrophobicContact CD1-CG 3.98Å
13S97.4Very high94.3Very high84 Ų8478.6 Ų78.659%0.58748%0.478SS*.EExtended strand (participates in β ladder)trans-129.4136.818064.20000111.4A71 Y72S13-A71 CarbonylContact C-O 3.49Å; S13-A71 WeakPolarHBondContact CA-O 3.13Å; S13-Y72 VanDerWaalsContact CB-CE1 3.47Å
14C96.8Very high94.7Very high53 Ų5377 Ų7736%0.35846%0.461SS..EExtended strand (participates in β ladder)trans-124.8105.6175178.40000108.6W28 T70 A71C14-W28 HydrophobicContact CB-CH2 3.86Å; C14-W28 HydrophobicContact CB-CZ2 4.05Å; C14-T70 CarbonylContact O-C 3.58Å; C14-T70 WeakPolarHBondContact O-CA 3.41Å; C14-A71 PolarHBondContact N-O 3.04Å; C14-A71 PolarHBondContact O-N 2.74Å
15K97.4Very high95.2Very high158 Ų15879.6 Ų79.669%0.68746%0.463SS*.EExtended strand (participates in β ladder)trans-92.8118.1178.3-174.3175.1-176.8178.70109.8T70K15-T70 HydrophobicContact CB-CG2 4.38Å
16A96.2Very high95.6Very high13 Ų1372.9 Ų72.911%0.10743%0.431CS..  trans-85.1151.4177.900000111.7Y19 F21 S69A16-Y19 HydrophobicContact CB-CE1 3.82Å; A16-Y19 HydrophobicContact CB-CE2 4.39Å; A16-Y19 WeakPolarHBondContact CB-OH 3.21Å; A16-F21 HydrophobicContact CB-CD2 3.44Å; A16-F21 VanDerWaalsContact CB-CD2 3.44Å; A16-F21 HydrophobicContact CB-CE2 3.97Å; A16-F21 HydrophobicContact CB-CG 4.37Å; A16-S69 PolarHBondContact N-O 3.26Å
17S96.3Very high96Very high104 Ų10470.9 Ų70.973%0.72742%0.416SS*.  trans-153.2158.1172.162.60000110.6Y19S17-Y19 VanDerWaalsContact O-CD1 3.29Å; S17-Y19 WeakPolarHBondContact O-CD1 3.44Å
18G95.7Very high96.4Very high90 Ų9069.1 Ų69.193%0.92839%0.393SS*.SBendtrans84.63.6176.400000115.8
19Y93.5Very high96.6Very high98 Ų9869.8 Ų69.838%0.38439%0.394SS..SBendtrans-154.2169.4176.565.6-87000111.7A16 S17 F21 Y24 I26A16-Y19 HydrophobicContact CB-CE1 3.82Å; A16-Y19 HydrophobicContact CB-CE2 4.39Å; A16-Y19 WeakPolarHBondContact CB-OH 3.21Å; S17-Y19 VanDerWaalsContact O-CD1 3.29Å; S17-Y19 WeakPolarHBondContact O-CD1 3.44Å; Y19-F21 PolarHBondContact O-N 2.95Å; Y19-Y24 AromaticContact CD2-CD2 3.43Å; Y19-Y24 HydrophobicContact CD2-CD2 3.43Å; Y19-Y24 VanDerWaalsContact CD2-CD2 3.43Å; Y19-Y24 AromaticContact CD2-CE2 3.91Å; Y19-Y24 HydrophobicContact CD2-CE2 3.91Å; Y19-Y24 HydrophobicContact CD2-CG 4.36Å; Y19-Y24 AromaticContact CE2-CD2 3.78Å; Y19-Y24 HydrophobicContact CE2-CD2 3.78Å; Y19-Y24 HydrophobicContact CE2-CG 4.32Å; Y19-Y24 HydrophobicContact CG-CD2 4.36Å; Y19-Y24 HydrophobicContact CG-CE2 4.48Å; Y19-I26 WeakPolarHBondContact OH-CD1 3.45Å
20T96.4Very high96.6Very high88 Ų8866.8 Ų66.854%0.5437%0.373SS..  trans-70.699.3172.9-54.80000109.8T22 S23T20-T22 WeakPolarHBondContact CG2-OG1 3.24Å; T20-T22 PolarHBondContact O-N 2.8Å; T20-S23 WeakPolarHBondContact CB-OG 3.24Å; T20-S23 VanDerWaalsContact CG2-OG 3.3Å; T20-S23 WeakPolarHBondContact CG2-OG 3.49Å; T20-S23 WeakPolarHBondContact O-CB 3.32Å; T20-S23 PolarHBondContact O-N 2.8Å
21F96.6Very high96.7Very high8 Ų870.5 Ų70.54%0.03539%0.389CS..G310 helixtrans-50.8-34.6-175.3176.7-118.7000114A16 Y19 S23 I26 P45 V64 A71A16-F21 HydrophobicContact CB-CD2 3.44Å; A16-F21 VanDerWaalsContact CB-CD2 3.44Å; A16-F21 HydrophobicContact CB-CE2 3.97Å; A16-F21 HydrophobicContact CB-CG 4.37Å; Y19-F21 PolarHBondContact O-N 2.95Å; F21-S23 PolarHBondContact O-N 3.04Å; F21-I26 HydrophobicContact CD2-CD1 4.47Å; F21-I26 HydrophobicContact CE2-CD1 4.05Å; F21-I26 HydrophobicContact CE2-CG1 3.95Å; F21-P45 HydrophobicContact CD1-CB 3.86Å; F21-P45 HydrophobicContact CD1-CG 4.33Å; F21-P45 HydrophobicContact CD2-CG 4.3Å; F21-P45 HydrophobicContact CE1-CB 3.53Å; F21-P45 HydrophobicContact CE1-CG 3.92Å; F21-P45 HydrophobicContact CE2-CB 4.41Å; F21-P45 HydrophobicContact CE2-CG 3.89Å; F21-P45 HydrophobicContact CG-CB 4.45Å; F21-P45 HydrophobicContact CZ-CB 3.84Å; F21-P45 HydrophobicContact CZ-CG 3.68Å; F21-P45 WeakPolarHBondContact O-CG 3.44Å; F21-V64 HydrophobicContact CE1-CB 4.37Å; F21-V64 HydrophobicContact CZ-CB 4.46Å; F21-V64 HydrophobicContact CZ-CG1 4.28Å; F21-A71 HydrophobicContact CE2-CB 4.47Å; F21-A71 HydrophobicContact CZ-CB 4.18Å
22T97.3Very high96.6Very high52 Ų5267.1 Ų67.132%0.31937%0.373SS..G310 helixtrans-77.3-1.9-178.951.50000115T20 Y44 G46 K66T20-T22 WeakPolarHBondContact CG2-OG1 3.24Å; T20-T22 PolarHBondContact O-N 2.8Å; T22-Y44 PolarHBondContact O-OH 3.27Å; T22-G46 VanDerWaalsContact O-CA 3.31Å; T22-G46 WeakPolarHBondContact O-CA 3.44Å; T22-G46 PolarHBondContact O-N 2.87Å; T22-K66 HydrophobicContact CG2-CD 4.13Å; T22-K66 HydrophobicContact CG2-CG 4.41Å
23S96.6Very high96.4Very high58 Ų5870.9 Ų70.941%0.40640%0.4SS..G310 helixtrans-100.7-7.7-175.8-58.40000114.7T20 F21T20-S23 WeakPolarHBondContact CB-OG 3.24Å; T20-S23 VanDerWaalsContact CG2-OG 3.3Å; T20-S23 WeakPolarHBondContact CG2-OG 3.49Å; T20-S23 WeakPolarHBondContact O-CB 3.32Å; T20-S23 PolarHBondContact O-N 2.8Å; F21-S23 PolarHBondContact O-N 3.04Å
24Y95.1Very high96.2Very high142 Ų14271.4 Ų71.456%0.55742%0.419SS*.SBendtrans-131.9145.3-174.8-64.2-87.6000112Y19 P45Y19-Y24 AromaticContact CD2-CD2 3.43Å; Y19-Y24 HydrophobicContact CD2-CD2 3.43Å; Y19-Y24 VanDerWaalsContact CD2-CD2 3.43Å; Y19-Y24 AromaticContact CD2-CE2 3.91Å; Y19-Y24 HydrophobicContact CD2-CE2 3.91Å; Y19-Y24 HydrophobicContact CD2-CG 4.36Å; Y19-Y24 AromaticContact CE2-CD2 3.78Å; Y19-Y24 HydrophobicContact CE2-CD2 3.78Å; Y19-Y24 HydrophobicContact CE2-CG 4.32Å; Y19-Y24 HydrophobicContact CG-CD2 4.36Å; Y19-Y24 HydrophobicContact CG-CE2 4.48Å; Y24-P45 WeakPolarHBondContact O-CD 3.11Å
25W97.6Very high95.9Very high119 Ų11973.2 Ų73.245%0.45142%0.422SS..  trans-67.1140.9170.7-71.687.6000110.7D42 I43 Y44 S49W25-D42 HydrophobicContact CE3-CB 3.86Å; W25-D42 VanDerWaalsContact CE3-OD1 3.29Å; W25-D42 HydrophobicContact CZ3-CB 4.44Å; W25-D42 WeakPolarHBondContact CZ3-OD1 3.29Å; W25-I43 VanDerWaalsContact CE3-C 3.47Å; W25-Y44 AromaticContact CD1-CD2 3.82Å; W25-Y44 HydrophobicContact CD2-CD2 4.04Å; W25-Y44 HydrophobicContact CD2-CG 4.26Å; W25-Y44 AromaticContact CE2-CD2 3.92Å; W25-Y44 VanDerWaalsContact CE3-N 3.31Å; W25-Y44 AromaticContact CG-CD2 3.99Å; W25-Y44 HydrophobicContact CG-CD2 3.99Å; W25-Y44 HydrophobicContact CZ2-CG 4.22Å; W25-Y44 AromaticContact NE1-CD2 3.76Å; W25-S49 WeakPolarHBondContact CZ3-O 3.45Å
26I97.6Very high95.7Very high15 Ų1568.3 Ų68.38%0.07742%0.416CS..EExtended strand (participates in β ladder)trans-106.5117.4169.4-52.5-59.8000107.7Y19 F21 D42 I43 P45 A71Y19-I26 WeakPolarHBondContact OH-CD1 3.45Å; F21-I26 HydrophobicContact CD2-CD1 4.47Å; F21-I26 HydrophobicContact CE2-CD1 4.05Å; F21-I26 HydrophobicContact CE2-CG1 3.95Å; I26-D42 CarbonylContact O-C 3.56Å; I26-D42 WeakPolarHBondContact O-CA 3.26Å; I26-D42 WeakPolarHBondContact O-CB 3.03Å; I26-I43 HydrophobicContact CB-CG2 4.23Å; I26-I43 PolarHBondContact N-O 2.89Å; I26-I43 PolarHBondContact O-N 2.95Å; I26-P45 HydrophobicContact CG1-CG 3.9Å; I26-A71 HydrophobicContact CB-CB 4.2Å; I26-A71 HydrophobicContact CG1-CB 4.16Å; I26-A71 HydrophobicContact CG2-CB 3.86Å
27T98.1Very high95.7Very high77 Ų7773.4 Ų73.447%0.47244%0.441SS..EExtended strand (participates in β ladder)trans-102136.3-178.8-58.70000110.6V29T27-V29 HydrophobicContact CG2-CG1 4.14Å
28W98.3Very high95.7Very high14 Ų1470.1 Ų70.15%0.05341%0.414CS..EExtended strand (participates in β ladder)trans-107.2132.5173.6-64.888.4000109.8L12 C14 I40 G41 L62 A71 M73L12-W28 HydrophobicContact CB-CH2 4.06Å; L12-W28 HydrophobicContact CB-CZ3 3.83Å; C14-W28 HydrophobicContact CB-CH2 3.86Å; C14-W28 HydrophobicContact CB-CZ2 4.05Å; W28-I40 HydrophobicContact CB-CB 4.18Å; W28-I40 HydrophobicContact CB-CD1 4.34Å; W28-I40 WeakPolarHBondContact O-CB 3.47Å; W28-I40 PolarHBondContact O-N 2.79Å; W28-G41 PolarHBondContact N-O 3.06Å; W28-L62 HydrophobicContact CG-CD2 4.08Å; W28-A71 HydrophobicContact CZ2-CB 4.3Å; W28-M73 HydrophobicContact CB-CE 4.43Å; W28-M73 HydrophobicContact CB-SD 3.81Å; W28-M73 HydrophobicContact CD2-CB 3.62Å; W28-M73 HydrophobicContact CD2-CE 4.2Å; W28-M73 HydrophobicContact CD2-CG 4.42Å; W28-M73 HydrophobicContact CD2-SD 4.02Å; W28-M73 HydrophobicContact CE3-CB 3.78Å; W28-M73 HydrophobicContact CE3-CE 3.64Å; W28-M73 HydrophobicContact CE3-SD 4.09Å; W28-M73 HydrophobicContact CG-CB 4.21Å; W28-M73 HydrophobicContact CG-SD 3.93Å; W28-M73 HydrophobicContact CH2-CB 3.96Å; W28-M73 HydrophobicContact CZ2-CB 3.83Å; W28-M73 HydrophobicContact CZ3-CB 3.95Å; W28-M73 HydrophobicContact CZ3-CE 4.26Å
29V97.8Very high95.8Very high47 Ų4770.1 Ų70.129%0.28539%0.386SS..EExtended strand (participates in β ladder)trans-129.1159178.5-640000109.4T27 E38 Y86T27-V29 HydrophobicContact CG2-CG1 4.14Å; V29-E38 CarbonylContact C-O 3.5Å; V29-E38 WeakPolarHBondContact CA-O 3.19Å; V29-Y86 WeakPolarHBondContact O-CA 3.34Å; V29-Y86 VanDerWaalsContact O-OXT 3.1Å
30K96.1Very high96.1Very high3 Ų365.4 Ų65.41%0.01337%0.368CS..EExtended strand (participates in β ladder)trans-123.3133.6173.4179.2-175.8179.3-176.90108.3E38 I40 F56 E81 D82 A84 V85 Y86K30-E38 HydrophobicContact CB-CB 4.3Å; K30-E38 PolarHBondContact N-O 3Å; K30-E38 PolarHBondContact O-N 3.15Å; K30-I40 HydrophobicContact CB-CD1 4.06Å; K30-I40 HydrophobicContact CB-CG1 4.25Å; K30-F56 HydrophobicContact CD-CE1 4.15Å; K30-F56 HydrophobicContact CD-CZ 4.09Å; K30-E81 VanDerWaalsContact CE-O 3.24Å; K30-E81 WeakPolarHBondContact CE-O 3.46Å; K30-E81 PolarHBondContact NZ-O 3.42Å; K30-D82 IonicContact NZ-OD1 3.58Å; K30-A84 HydrophobicContact CD-CB 4.18Å; K30-A84 HydrophobicContact CG-CB 3.43Å; K30-A84 VanDerWaalsContact CG-CB 3.43Å; K30-V85 CarbonylContact C-O 3.5Å; K30-V85 WeakPolarHBondContact CA-O 3.24Å; K30-Y86 HydrophobicContact CB-CD1 4.06Å; K30-Y86 HydrophobicContact CB-CE1 3.82Å; K30-Y86 HydrophobicContact CD-CE1 3.94Å; K30-Y86 HydrophobicContact CG-CD1 4.24Å; K30-Y86 HydrophobicContact CG-CE1 3.7Å
31Q96.6Very high96.1Very high93 Ų9361.2 Ų61.244%0.43534%0.342SS..EExtended strand (participates in β ladder)trans-127.9116.2175.6-166.5178.723.700110.8L37 A84 V85Q31-L37 HydrophobicContact CB-CD2 3.86Å; Q31-L37 HydrophobicContact CG-CD2 3.95Å; Q31-A84 WeakPolarHBondContact O-CB 3.08Å; Q31-V85 PolarHBondContact N-O 3.49Å; Q31-V85 PolarHBondContact O-N 2.83Å
32R94.3Very high96.2Very high50 Ų5062 Ų6219%0.18935%0.347CS..  trans-94148.2172.1-74.4-177.3-98.9-177.9-5.9110.6G34 Q35 E38 A84R32-G34 PolarHBondContact O-N 2.97Å; R32-Q35 HydrophobicContact CB-CB 4Å; R32-Q35 HydrophobicContact CB-CG 4.05Å; R32-Q35 PolarHBondContact O-N 2.92Å; R32-E38 IonicContact CZ-OE1 3.41Å; R32-E38 IonicContact NE-OE1 3.26Å; R32-E38 PolarHBondContact NE-OE1 2.85Å; R32-E38 IonicContact NH2-OE1 2.74Å; R32-E38 PolarHBondContact NH2-OE1 3.14Å; R32-E38 IonicContact NH2-OE2 3.66Å; R32-A84 HydrophobicContact CG-CB 3.84Å
33P92.8Very high96.3Very high123 Ų12359.8 Ų59.880%0.79933%0.332SS*.THydrogen-bonded Turntrans-53.5127.1173.6-2534.2000111.3Q35P33-Q35 PolarHBondContact O-N 2.68Å
34G92.6Very high96.3Very high94 Ų9460.2 Ų60.297%0.96933%0.326SS*.THydrogen-bonded Turntrans74.83.2-178.800000115.6R32R32-G34 PolarHBondContact O-N 2.97Å
35Q91.4Very high96.5Very high92 Ų9253.5 Ų53.543%0.4330%0.299SS..SBendtrans-112.8158.5174.5-60-172.4-5.200111.2R32 P33R32-Q35 HydrophobicContact CB-CB 4Å; R32-Q35 HydrophobicContact CB-CG 4.05Å; R32-Q35 PolarHBondContact O-N 2.92Å; P33-Q35 PolarHBondContact O-N 2.68Å
36G93.3Very high96.4Very high54 Ų5449.2 Ų49.256%0.55729%0.292SS*.  trans-70.2177172.800000112.9E38G36-E38 PolarHBondContact O-N 3.46Å
37L96.2Very high96.4Very high121 Ų12152 Ų5263%0.63431%0.313SS*.EExtended strand (participates in β ladder)trans-70124.6172-63.4175.7000109.9Q31Q31-L37 HydrophobicContact CB-CD2 3.86Å; Q31-L37 HydrophobicContact CG-CD2 3.95Å
38E96.7Very high96.3Very high34 Ų3450 Ų5016%0.15931%0.308CS..EExtended strand (participates in β ladder)trans-100.5115.4171.6-62.7-172-90.800109.1V29 K30 R32 G36 I40V29-E38 CarbonylContact C-O 3.5Å; V29-E38 WeakPolarHBondContact CA-O 3.19Å; K30-E38 HydrophobicContact CB-CB 4.3Å; K30-E38 PolarHBondContact N-O 3Å; K30-E38 PolarHBondContact O-N 3.15Å; R32-E38 IonicContact CZ-OE1 3.41Å; R32-E38 IonicContact NE-OE1 3.26Å; R32-E38 PolarHBondContact NE-OE1 2.85Å; R32-E38 IonicContact NH2-OE1 2.74Å; R32-E38 PolarHBondContact NH2-OE1 3.14Å; R32-E38 IonicContact NH2-OE2 3.66Å; G36-E38 PolarHBondContact O-N 3.46Å; E38-I40 PolarHBondContact O-N 3.32Å
39W97.8Very high96.2Very high90 Ų9052.4 Ų52.434%0.34133%0.327SS..EExtended strand (participates in β ladder)trans-71.5128.2174.8178.976.1000110.8G41 N51 N53W39-G41 VanDerWaalsContact CZ2-CA 3.42Å; W39-G41 PolarHBondContact NE1-O 3.47Å; W39-N51 HydrophobicContact CH2-CB 3.95Å; W39-N51 HydrophobicContact CZ2-CB 4.21Å; W39-N53 HydrophobicContact CE3-CB 3.63Å; W39-N53 HydrophobicContact CZ3-CB 3.77Å; W39-N53 VanDerWaalsContact O-CB 3.24Å; W39-N53 WeakPolarHBondContact O-CB 3.48Å; W39-N53 PolarHBondContact O-ND2 2.84Å
40I98Very high96.2Very high0 Ų052.4 Ų52.40%033%0.328CS..EExtended strand (participates in β ladder)trans-93.1-47.6179.3-63.2172000110.3W28 K30 E38 N53 F56 A60 M73 Y86W28-I40 HydrophobicContact CB-CB 4.18Å; W28-I40 HydrophobicContact CB-CD1 4.34Å; W28-I40 WeakPolarHBondContact O-CB 3.47Å; W28-I40 PolarHBondContact O-N 2.79Å; K30-I40 HydrophobicContact CB-CD1 4.06Å; K30-I40 HydrophobicContact CB-CG1 4.25Å; E38-I40 PolarHBondContact O-N 3.32Å; I40-N53 WeakPolarHBondContact O-CB 3.33Å; I40-N53 PolarHBondContact O-N 2.84Å; I40-F56 HydrophobicContact CB-CD2 4.33Å; I40-F56 HydrophobicContact CB-CG 4.33Å; I40-F56 HydrophobicContact CG1-CD1 4.26Å; I40-F56 HydrophobicContact CG1-CD2 4.18Å; I40-F56 HydrophobicContact CG1-CE1 4.26Å; I40-F56 HydrophobicContact CG1-CE2 4.17Å; I40-F56 HydrophobicContact CG1-CG 4.22Å; I40-F56 HydrophobicContact CG1-CZ 4.21Å; I40-F56 HydrophobicContact CG2-CB 3.79Å; I40-F56 HydrophobicContact CG2-CD1 4.36Å; I40-F56 HydrophobicContact CG2-CD2 4.4Å; I40-F56 HydrophobicContact CG2-CG 3.95Å; I40-A60 HydrophobicContact CG2-CB 3.78Å; I40-M73 HydrophobicContact CB-SD 4.49Å; I40-M73 HydrophobicContact CD1-CE 3.69Å; I40-M73 HydrophobicContact CD1-SD 3.63Å; I40-M73 HydrophobicContact CG2-SD 3.84Å; I40-Y86 HydrophobicContact CD1-CD1 3.73Å; I40-Y86 HydrophobicContact CD1-CE1 3.8Å
41G98.2Very high96.3Very high0 Ų056.1 Ų56.10%035%0.348CS..EExtended strand (participates in β ladder)trans168175.7-170.700000111.6W28 W39 N51W28-G41 PolarHBondContact N-O 3.06Å; W39-G41 VanDerWaalsContact CZ2-CA 3.42Å; W39-G41 PolarHBondContact NE1-O 3.47Å; G41-N51 CarbonylContact C-O 3.57Å; G41-N51 WeakPolarHBondContact CA-O 3.43Å
42D98.2Very high96.4Very high25 Ų2554.4 Ų54.413%0.13434%0.339CS..EExtended strand (participates in β ladder)trans-141.1158.9172.756.138000111.4W25 I26 S50 N51 L62W25-D42 HydrophobicContact CE3-CB 3.86Å; W25-D42 VanDerWaalsContact CE3-OD1 3.29Å; W25-D42 HydrophobicContact CZ3-CB 4.44Å; W25-D42 WeakPolarHBondContact CZ3-OD1 3.29Å; I26-D42 CarbonylContact O-C 3.56Å; I26-D42 WeakPolarHBondContact O-CA 3.26Å; I26-D42 WeakPolarHBondContact O-CB 3.03Å; D42-S50 CarbonylContact O-C 3.56Å; D42-S50 WeakPolarHBondContact O-CA 3.48Å; D42-S50 VanDerWaalsContact O-CB 3.27Å; D42-S50 WeakPolarHBondContact O-CB 3.3Å; D42-N51 PolarHBondContact N-O 3.45Å; D42-N51 PolarHBondContact O-N 3.28Å; D42-N51 VanDerWaalsContact OD1-CB 3.3Å; D42-N51 WeakPolarHBondContact OD1-CB 2.96Å; D42-N51 PolarHBondContact OD1-N 3.06Å; D42-N51 PolarHBondContact OD1-ND2 3.34Å; D42-L62 WeakPolarHBondContact O-CD1 3.42Å
43I98.4Very high96.6Very high4 Ų454.2 Ų54.22%0.02134%0.341CS..EExtended strand (participates in β ladder)trans-135.8131.6174.8-172.8157.5000109.6W25 I26 P45 S49 L62 V64W25-I43 VanDerWaalsContact CE3-C 3.47Å; I26-I43 HydrophobicContact CB-CG2 4.23Å; I26-I43 PolarHBondContact N-O 2.89Å; I26-I43 PolarHBondContact O-N 2.95Å; I43-P45 WeakPolarHBondContact O-CD 3.48Å; I43-S49 WeakPolarHBondContact CA-O 3.19Å; I43-L62 HydrophobicContact CB-CB 4.15Å; I43-L62 HydrophobicContact CB-CD1 4.38Å; I43-L62 HydrophobicContact CD1-CB 4.08Å; I43-L62 HydrophobicContact CG2-CB 4.37Å; I43-V64 HydrophobicContact CD1-CG1 3.81Å; I43-V64 HydrophobicContact CD1-CG2 4.47Å; I43-V64 HydrophobicContact CG1-CG1 3.89Å; I43-V64 HydrophobicContact CG2-CG1 3.83Å
44Y98.2Very high96.7Very high68 Ų6854.6 Ų54.627%0.26733%0.332SS..  trans-91.7109173.2-172-119.9000109.2T22 W25 G46 S47 G48 S49T22-Y44 PolarHBondContact O-OH 3.27Å; W25-Y44 AromaticContact CD1-CD2 3.82Å; W25-Y44 HydrophobicContact CD2-CD2 4.04Å; W25-Y44 HydrophobicContact CD2-CG 4.26Å; W25-Y44 AromaticContact CE2-CD2 3.92Å; W25-Y44 VanDerWaalsContact CE3-N 3.31Å; W25-Y44 AromaticContact CG-CD2 3.99Å; W25-Y44 HydrophobicContact CG-CD2 3.99Å; W25-Y44 HydrophobicContact CZ2-CG 4.22Å; W25-Y44 AromaticContact NE1-CD2 3.76Å; Y44-G46 PolarHBondContact O-N 3.11Å; Y44-G46 VanDerWaalsContact O-N 3.16Å; Y44-S47 WeakPolarHBondContact CD1-OG 3.37Å; Y44-S47 PolarHBondContact O-N 2.54Å; Y44-G48 WeakPolarHBondContact O-CA 3.39Å; Y44-G48 PolarHBondContact O-N 2.88Å; Y44-S49 PolarHBondContact N-O 2.76Å
45P97.8Very high96.8Very high0 Ų057.4 Ų57.40%032%0.318CS..THydrogen-bonded Turntrans-66.6-21.8-173.8-18.732.6000113.3F21 Y24 I26 I43 V64 K66F21-P45 HydrophobicContact CD1-CB 3.86Å; F21-P45 HydrophobicContact CD1-CG 4.33Å; F21-P45 HydrophobicContact CD2-CG 4.3Å; F21-P45 HydrophobicContact CE1-CB 3.53Å; F21-P45 HydrophobicContact CE1-CG 3.92Å; F21-P45 HydrophobicContact CE2-CB 4.41Å; F21-P45 HydrophobicContact CE2-CG 3.89Å; F21-P45 HydrophobicContact CG-CB 4.45Å; F21-P45 HydrophobicContact CZ-CB 3.84Å; F21-P45 HydrophobicContact CZ-CG 3.68Å; F21-P45 WeakPolarHBondContact O-CG 3.44Å; Y24-P45 WeakPolarHBondContact O-CD 3.11Å; I26-P45 HydrophobicContact CG1-CG 3.9Å; I43-P45 WeakPolarHBondContact O-CD 3.48Å; P45-V64 HydrophobicContact CB-CB 4.29Å; P45-V64 HydrophobicContact CB-CG1 3.96Å; P45-V64 HydrophobicContact CB-CG2 4.43Å; P45-V64 HydrophobicContact CG-CG1 4.04Å; P45-K66 WeakPolarHBondContact O-CE 3.44Å; P45-K66 PolarHBondContact O-NZ 2.93Å; P45-K66 VanDerWaalsContact O-NZ 3.13Å
46G97.2Very high97Very high29 Ų2953.4 Ų53.430%0.29930%0.299SS..THydrogen-bonded Turntrans-58.8-56.2175.300000112.6T22 Y44 K66T22-G46 VanDerWaalsContact O-CA 3.31Å; T22-G46 WeakPolarHBondContact O-CA 3.44Å; T22-G46 PolarHBondContact O-N 2.87Å; Y44-G46 PolarHBondContact O-N 3.11Å; Y44-G46 VanDerWaalsContact O-N 3.16Å; G46-K66 PolarHBondContact O-NZ 2.78Å
47S96.6Very high97Very high74 Ų7456 Ų5652%0.51730%0.295SS..THydrogen-bonded Turntrans-99.9-18.8-177.564.30000114.4Y44 S49Y44-S47 WeakPolarHBondContact CD1-OG 3.37Å; Y44-S47 PolarHBondContact O-N 2.54Å; S47-S49 VanDerWaalsContact OG-CB 3.24Å; S47-S49 WeakPolarHBondContact OG-CB 3.17Å; S47-S49 PolarHBondContact OG-N 2.9Å; S47-S49 VanDerWaalsContact OG-N 3.11Å; S47-S49 PolarHBondContact OG-OG 3.13Å
48G95.5Very high96.9Very high35 Ų3556.6 Ų56.636%0.36130%0.304SS..  trans77.64.9-167.800000113.8Y44Y44-G48 WeakPolarHBondContact O-CA 3.39Å; Y44-G48 PolarHBondContact O-N 2.88Å
49S97.6Very high96.9Very high65 Ų6556.7 Ų56.746%0.45530%0.304SS..  trans-60.9136.9174.1-600000110.1W25 I43 Y44 S47W25-S49 WeakPolarHBondContact CZ3-O 3.45Å; I43-S49 WeakPolarHBondContact CA-O 3.19Å; Y44-S49 PolarHBondContact N-O 2.76Å; S47-S49 VanDerWaalsContact OG-CB 3.24Å; S47-S49 WeakPolarHBondContact OG-CB 3.17Å; S47-S49 PolarHBondContact OG-N 2.9Å; S47-S49 VanDerWaalsContact OG-N 3.11Å; S47-S49 PolarHBondContact OG-OG 3.13Å
50S97.8Very high96.9Very high46 Ų4652.6 Ų52.632%0.32229%0.289SS..EExtended strand (participates in β ladder)trans-135144.3179.1480000111.5D42 Y52D42-S50 CarbonylContact O-C 3.56Å; D42-S50 WeakPolarHBondContact O-CA 3.48Å; D42-S50 VanDerWaalsContact O-CB 3.27Å; D42-S50 WeakPolarHBondContact O-CB 3.3Å; S50-Y52 WeakPolarHBondContact OG-CE2 3.43Å
51N98.1Very high96.9Very high81 Ų8156.1 Ų56.143%0.43331%0.31SS..EExtended strand (participates in β ladder)trans-115.5150169.5-53.6-69.3000109.2W39 G41 D42W39-N51 HydrophobicContact CH2-CB 3.95Å; W39-N51 HydrophobicContact CZ2-CB 4.21Å; G41-N51 CarbonylContact C-O 3.57Å; G41-N51 WeakPolarHBondContact CA-O 3.43Å; D42-N51 PolarHBondContact N-O 3.45Å; D42-N51 PolarHBondContact O-N 3.28Å; D42-N51 VanDerWaalsContact OD1-CB 3.3Å; D42-N51 WeakPolarHBondContact OD1-CB 2.96Å; D42-N51 PolarHBondContact OD1-N 3.06Å; D42-N51 PolarHBondContact OD1-ND2 3.34Å
52Y98.2Very high96.9Very high58 Ų5856.6 Ų56.623%0.22731%0.313CS..EExtended strand (participates in β ladder)trans-131.1145-179.5-66.8-94.6000109.8S50 K57 A60 L62S50-Y52 WeakPolarHBondContact OG-CE2 3.43Å; Y52-K57 HydrophobicContact CG-CG 4.46Å; Y52-A60 HydrophobicContact CE1-CB 4.4Å; Y52-A60 WeakPolarHBondContact CE1-O 3.35Å; Y52-L62 HydrophobicContact CE1-CD1 4.09Å; Y52-L62 HydrophobicContact CE1-CG 3.71Å; Y52-L62 PolarHBondContact OH-N 2.94Å
53N97.3Very high96.9Very high45 Ų4558.2 Ų58.224%0.24132%0.324CS..  trans-70.7133.7158.2-174.6-29.7000108.4W39 I40 K55 F56 K57W39-N53 HydrophobicContact CE3-CB 3.63Å; W39-N53 HydrophobicContact CZ3-CB 3.77Å; W39-N53 VanDerWaalsContact O-CB 3.24Å; W39-N53 WeakPolarHBondContact O-CB 3.48Å; W39-N53 PolarHBondContact O-ND2 2.84Å; I40-N53 WeakPolarHBondContact O-CB 3.33Å; I40-N53 PolarHBondContact O-N 2.84Å; N53-K55 PolarHBondContact O-N 2.9Å; N53-K55 PolarHBondContact OD1-N 2.78Å; N53-K55 VanDerWaalsContact OD1-N 3.14Å; N53-F56 HydrophobicContact CB-CD2 4.01Å; N53-F56 PolarHBondContact O-N 2.91Å; N53-K57 PolarHBondContact O-N 3.39Å; N53-K57 VanDerWaalsContact O-N 3.11Å
54E96.1Very high96.9Very high132 Ų13259.8 Ų59.862%0.61733%0.334SS*.THydrogen-bonded Turntrans-54.9-30.1-178.4-68.8-60.8148.400112.7F56 K57E54-F56 PolarHBondContact O-N 2.87Å; E54-K57 IonicContact OE1-NZ 2.84Å; E54-K57 PolarHBondContact OE1-NZ 3Å; E54-K57 VanDerWaalsContact OE2-CD 3.3Å; E54-K57 WeakPolarHBondContact OE2-CD 3.13Å; E54-K57 IonicContact OE2-NZ 3.34Å; E54-K57 PolarHBondContact OE2-NZ 2.81Å
55K93.7Very high96.8Very high152 Ų15259 Ų5966%0.66133%0.334SS*.THydrogen-bonded Turntrans-61.5-29.8174.8-68.7-174.8-179.8-178.90114.1N53N53-K55 PolarHBondContact O-N 2.9Å; N53-K55 PolarHBondContact OD1-N 2.78Å; N53-K55 VanDerWaalsContact OD1-N 3.14Å
56F95.4Very high96.8Very high9 Ų964.2 Ų64.24%0.03936%0.357CS..THydrogen-bonded Turntrans-112.2-7.5-171.9-63.3-82.2000113.2K30 I40 N53 E54 T58 K59 A60K30-F56 HydrophobicContact CD-CE1 4.15Å; K30-F56 HydrophobicContact CD-CZ 4.09Å; I40-F56 HydrophobicContact CB-CD2 4.33Å; I40-F56 HydrophobicContact CB-CG 4.33Å; I40-F56 HydrophobicContact CG1-CD1 4.26Å; I40-F56 HydrophobicContact CG1-CD2 4.18Å; I40-F56 HydrophobicContact CG1-CE1 4.26Å; I40-F56 HydrophobicContact CG1-CE2 4.17Å; I40-F56 HydrophobicContact CG1-CG 4.22Å; I40-F56 HydrophobicContact CG1-CZ 4.21Å; I40-F56 HydrophobicContact CG2-CB 3.79Å; I40-F56 HydrophobicContact CG2-CD1 4.36Å; I40-F56 HydrophobicContact CG2-CD2 4.4Å; I40-F56 HydrophobicContact CG2-CG 3.95Å; N53-F56 HydrophobicContact CB-CD2 4.01Å; N53-F56 PolarHBondContact O-N 2.91Å; E54-F56 PolarHBondContact O-N 2.87Å; F56-T58 PolarHBondContact O-N 2.93Å; F56-T58 VanDerWaalsContact O-N 3.13Å; F56-K59 PolarHBondContact O-N 2.88Å; F56-A60 HydrophobicContact CB-CB 4.25Å; F56-A60 PolarHBondContact O-N 2.85Å
57K94.4Very high96.7Very high109 Ų10968.1 Ų68.147%0.47438%0.38SS..THydrogen-bonded Turntrans-56.1-32.1-174-167.1176-169.8171.70114.8Y52 N53 E54Y52-K57 HydrophobicContact CG-CG 4.46Å; N53-K57 PolarHBondContact O-N 3.39Å; N53-K57 VanDerWaalsContact O-N 3.11Å; E54-K57 IonicContact OE1-NZ 2.84Å; E54-K57 PolarHBondContact OE1-NZ 3Å; E54-K57 VanDerWaalsContact OE2-CD 3.3Å; E54-K57 WeakPolarHBondContact OE2-CD 3.13Å; E54-K57 IonicContact OE2-NZ 3.34Å; E54-K57 PolarHBondContact OE2-NZ 2.81Å
58T94.7Very high96.7Very high132 Ų13266.3 Ų66.381%0.8137%0.367SS*.THydrogen-bonded Turntrans-90.2-13.2177.455.50000113.4F56F56-T58 PolarHBondContact O-N 2.93Å; F56-T58 VanDerWaalsContact O-N 3.13Å
59K95.3Very high96.8Very high37 Ų3766.6 Ų66.616%0.16136%0.363CS..THydrogen-bonded Turntrans-109.8-33.5-169.4-160.4172.8-168.5170.70113.2F56 L75 S76 S77 D82F56-K59 PolarHBondContact O-N 2.88Å; K59-L75 WeakPolarHBondContact O-CA 3.4Å; K59-S76 VanDerWaalsContact CE-O 3.26Å; K59-S76 WeakPolarHBondContact CE-O 3.5Å; K59-S76 WeakPolarHBondContact CG-O 3.33Å; K59-S76 PolarHBondContact O-N 2.79Å; K59-S76 PolarHBondContact O-OG 3.04Å; K59-S77 WeakPolarHBondContact CE-O 3.36Å; K59-D82 WeakPolarHBondContact CE-OD2 3.31Å; K59-D82 IonicContact NZ-OD1 2.92Å; K59-D82 PolarHBondContact NZ-OD1 3.44Å; K59-D82 IonicContact NZ-OD2 2.54Å; K59-D82 PolarHBondContact NZ-OD2 2.63Å
60A97.4Very high96.8Very high3 Ų363.9 Ų63.93%0.02534%0.344CS..EExtended strand (participates in β ladder)trans-103.1137.8-179.100000110.4I40 Y52 F56 M73 Q74 L75I40-A60 HydrophobicContact CG2-CB 3.78Å; Y52-A60 HydrophobicContact CE1-CB 4.4Å; Y52-A60 WeakPolarHBondContact CE1-O 3.35Å; F56-A60 HydrophobicContact CB-CB 4.25Å; F56-A60 PolarHBondContact O-N 2.85Å; A60-M73 HydrophobicContact CB-CG 4.49Å; A60-M73 HydrophobicContact CB-SD 4.46Å; A60-Q74 CarbonylContact C-O 3.51Å; A60-Q74 WeakPolarHBondContact CA-O 3.46Å; A60-L75 HydrophobicContact CB-CD2 3.9Å
61T98.1Very high96.9Very high74 Ų7461.7 Ų61.745%0.45433%0.328SS..EExtended strand (participates in β ladder)trans-124.6119.6168.6-60.50000108.6T63 M73 Q74T61-T63 HydrophobicContact CG2-CG2 4.3Å; T61-M73 WeakPolarHBondContact O-CA 3.27Å; T61-Q74 PolarHBondContact N-O 2.92Å; T61-Q74 PolarHBondContact O-N 3.29Å
62L98.4Very high96.9Very high10 Ų1060.3 Ų60.35%0.05232%0.318CS..EExtended strand (participates in β ladder)trans-97.6132179.7-52.4-175.8000110.2W28 D42 I43 Y52 Y72 M73W28-L62 HydrophobicContact CG-CD2 4.08Å; D42-L62 WeakPolarHBondContact O-CD1 3.42Å; I43-L62 HydrophobicContact CB-CB 4.15Å; I43-L62 HydrophobicContact CB-CD1 4.38Å; I43-L62 HydrophobicContact CD1-CB 4.08Å; I43-L62 HydrophobicContact CG2-CB 4.37Å; Y52-L62 HydrophobicContact CE1-CD1 4.09Å; Y52-L62 HydrophobicContact CE1-CG 3.71Å; Y52-L62 PolarHBondContact OH-N 2.94Å; L62-Y72 WeakPolarHBondContact CA-O 3.08Å; L62-M73 HydrophobicContact CD2-CB 3.77Å; L62-M73 HydrophobicContact CD2-CG 3.69Å; L62-M73 HydrophobicContact CD2-SD 4.08Å
63T98.3Very high96.9Very high60 Ų6057.6 Ų57.637%0.36831%0.307SS..EExtended strand (participates in β ladder)trans-139.2161.9177.757.60000111T61 A71 Y72T61-T63 HydrophobicContact CG2-CG2 4.3Å; T63-A71 CarbonylContact O-C 3.59Å; T63-A71 WeakPolarHBondContact O-CA 3.3Å; T63-Y72 PolarHBondContact N-O 2.78Å; T63-Y72 PolarHBondContact O-N 2.8Å
64V98.1Very high96.9Very high37 Ų3759.7 Ų59.722%0.22432%0.315CS..EExtended strand (participates in β ladder)trans-133.7141177.5-66.30000110.6F21 I43 P45 A71F21-V64 HydrophobicContact CE1-CB 4.37Å; F21-V64 HydrophobicContact CZ-CB 4.46Å; F21-V64 HydrophobicContact CZ-CG1 4.28Å; I43-V64 HydrophobicContact CD1-CG1 3.81Å; I43-V64 HydrophobicContact CD1-CG2 4.47Å; I43-V64 HydrophobicContact CG1-CG1 3.89Å; I43-V64 HydrophobicContact CG2-CG1 3.83Å; P45-V64 HydrophobicContact CB-CB 4.29Å; P45-V64 HydrophobicContact CB-CG1 3.96Å; P45-V64 HydrophobicContact CB-CG2 4.43Å; P45-V64 HydrophobicContact CG-CG1 4.04Å; V64-A71 HydrophobicContact CG1-CB 4.22Å
65D97.4Very high96.9Very high52 Ų5253.4 Ų53.428%0.27829%0.286SS..EExtended strand (participates in β ladder)trans-112.4105.1164.9174.97.9000108.4S67 S68 S69 T70 Y72D65-S67 VanDerWaalsContact C-N 3.28Å; D65-S67 PolarHBondContact O-N 3.24Å; D65-S67 WeakPolarHBondContact OD1-CB 3.2Å; D65-S67 PolarHBondContact OD1-N 2.82Å; D65-S67 PolarHBondContact OD1-OG 3.02Å; D65-S67 PolarHBondContact OD2-OG 2.84Å; D65-S68 PolarHBondContact OD1-N 3.36Å; D65-S68 VanDerWaalsContact OD2-CB 3.29Å; D65-S68 WeakPolarHBondContact OD2-CB 3.48Å; D65-S68 PolarHBondContact OD2-OG 3.21Å; D65-S69 WeakPolarHBondContact O-CA 3.32Å; D65-S69 PolarHBondContact O-N 3.06Å; D65-S69 VanDerWaalsContact O-N 3.09Å; D65-T70 PolarHBondContact N-O 2.94Å; D65-T70 PolarHBondContact O-N 2.92Å; D65-Y72 HydrophobicContact CB-CE2 3.92Å
66K96.2Very high97Very high108 Ų10847.8 Ų47.847%0.4727%0.266SS..THydrogen-bonded Turntrans-69.6-27.7-178.2-52.6-173.4-163.7-166.40111.9T22 P45 G46 S69T22-K66 HydrophobicContact CG2-CD 4.13Å; T22-K66 HydrophobicContact CG2-CG 4.41Å; P45-K66 WeakPolarHBondContact O-CE 3.44Å; P45-K66 PolarHBondContact O-NZ 2.93Å; P45-K66 VanDerWaalsContact O-NZ 3.13Å; G46-K66 PolarHBondContact O-NZ 2.78Å; K66-S69 PolarHBondContact O-N 2.98Å
67S95.8Very high97Very high112 Ų11251.1 Ų51.178%0.78329%0.29SS*.THydrogen-bonded Turntrans-70.4-39.2-177.573.30000111.7D65D65-S67 VanDerWaalsContact C-N 3.28Å; D65-S67 PolarHBondContact O-N 3.24Å; D65-S67 WeakPolarHBondContact OD1-CB 3.2Å; D65-S67 PolarHBondContact OD1-N 2.82Å; D65-S67 PolarHBondContact OD1-OG 3.02Å; D65-S67 PolarHBondContact OD2-OG 2.84Å
68S97.1Very high96.9Very high35 Ų3546.6 Ų46.625%0.24527%0.271CS..THydrogen-bonded Turntrans-94.5-1.517767.50000113.9D65 T70D65-S68 PolarHBondContact OD1-N 3.36Å; D65-S68 VanDerWaalsContact OD2-CB 3.29Å; D65-S68 WeakPolarHBondContact OD2-CB 3.48Å; D65-S68 PolarHBondContact OD2-OG 3.21Å; S68-T70 VanDerWaalsContact C-N 3.27Å; S68-T70 PolarHBondContact O-N 3Å; S68-T70 PolarHBondContact O-OG1 3.43Å; S68-T70 WeakPolarHBondContact OG-CB 3.36Å; S68-T70 PolarHBondContact OG-OG1 3.31Å
69S97.5Very high96.9Very high41 Ų4143.6 Ų43.629%0.28725%0.253SS..THydrogen-bonded Turntrans53.643.3-172.1-60.70000112.7A16 D65 K66A16-S69 PolarHBondContact N-O 3.26Å; D65-S69 WeakPolarHBondContact O-CA 3.32Å; D65-S69 PolarHBondContact O-N 3.06Å; D65-S69 VanDerWaalsContact O-N 3.09Å; K66-S69 PolarHBondContact O-N 2.98Å
70T98.4Very high96.7Very high8 Ų847 Ų475%0.04928%0.281CS..EExtended strand (participates in β ladder)trans-120.5127.7-175-48.90000110.8C14 K15 D65 S68 Y72C14-T70 CarbonylContact O-C 3.58Å; C14-T70 WeakPolarHBondContact O-CA 3.41Å; K15-T70 HydrophobicContact CB-CG2 4.38Å; D65-T70 PolarHBondContact N-O 2.94Å; D65-T70 PolarHBondContact O-N 2.92Å; S68-T70 VanDerWaalsContact C-N 3.27Å; S68-T70 PolarHBondContact O-N 3Å; S68-T70 PolarHBondContact O-OG1 3.43Å; S68-T70 WeakPolarHBondContact OG-CB 3.36Å; S68-T70 PolarHBondContact OG-OG1 3.31Å; T70-Y72 HydrophobicContact CG2-CD1 4.29Å; T70-Y72 HydrophobicContact CG2-CD2 4.36Å; T70-Y72 HydrophobicContact CG2-CE1 3.7Å; T70-Y72 HydrophobicContact CG2-CE2 3.75Å
71A98.3Very high96.4Very high0 Ų052.7 Ų52.70%031%0.307CS..EExtended strand (participates in β ladder)trans-94.7149.4166.600000109.8S13 C14 F21 I26 W28 T63 V64S13-A71 CarbonylContact C-O 3.49Å; S13-A71 WeakPolarHBondContact CA-O 3.13Å; C14-A71 PolarHBondContact N-O 3.04Å; C14-A71 PolarHBondContact O-N 2.74Å; F21-A71 HydrophobicContact CE2-CB 4.47Å; F21-A71 HydrophobicContact CZ-CB 4.18Å; I26-A71 HydrophobicContact CB-CB 4.2Å; I26-A71 HydrophobicContact CG1-CB 4.16Å; I26-A71 HydrophobicContact CG2-CB 3.86Å; W28-A71 HydrophobicContact CZ2-CB 4.3Å; T63-A71 CarbonylContact O-C 3.59Å; T63-A71 WeakPolarHBondContact O-CA 3.3Å; V64-A71 HydrophobicContact CG1-CB 4.22Å
72Y98.4Very high96.1Very high53 Ų5349.8 Ų49.821%0.20829%0.289CS..EExtended strand (participates in β ladder)trans-131.5146177.5-55.8-90.3000111.2K11 L12 S13 L62 T63 D65 T70K11-Y72 HydrophobicContact CD-CD1 4.33Å; K11-Y72 VanDerWaalsContact CE-CG 3.47Å; K11-Y72 HydrophobicContact CG-CD1 4.3Å; L12-Y72 CarbonylContact O-C 3.57Å; L12-Y72 WeakPolarHBondContact O-CA 3.33Å; L12-Y72 WeakPolarHBondContact O-CB 3.49Å; S13-Y72 VanDerWaalsContact CB-CE1 3.47Å; L62-Y72 WeakPolarHBondContact CA-O 3.08Å; T63-Y72 PolarHBondContact N-O 2.78Å; T63-Y72 PolarHBondContact O-N 2.8Å; D65-Y72 HydrophobicContact CB-CE2 3.92Å; T70-Y72 HydrophobicContact CG2-CD1 4.29Å; T70-Y72 HydrophobicContact CG2-CD2 4.36Å; T70-Y72 HydrophobicContact CG2-CE1 3.7Å; T70-Y72 HydrophobicContact CG2-CE2 3.75Å
73M98.1Very high95.9Very high0 Ų053.8 Ų53.80%032%0.318CS..EExtended strand (participates in β ladder)trans-121.4120.4167.1176.3171.171.700108.7L12 W28 I40 A60 T61 L62 L75 Y86L12-M73 HydrophobicContact CD1-CE 3.42Å; L12-M73 VanDerWaalsContact CD1-CE 3.42Å; L12-M73 PolarHBondContact N-O 3.3Å; L12-M73 PolarHBondContact O-N 3.44Å; W28-M73 HydrophobicContact CB-CE 4.43Å; W28-M73 HydrophobicContact CB-SD 3.81Å; W28-M73 HydrophobicContact CD2-CB 3.62Å; W28-M73 HydrophobicContact CD2-CE 4.2Å; W28-M73 HydrophobicContact CD2-CG 4.42Å; W28-M73 HydrophobicContact CD2-SD 4.02Å; W28-M73 HydrophobicContact CE3-CB 3.78Å; W28-M73 HydrophobicContact CE3-CE 3.64Å; W28-M73 HydrophobicContact CE3-SD 4.09Å; W28-M73 HydrophobicContact CG-CB 4.21Å; W28-M73 HydrophobicContact CG-SD 3.93Å; W28-M73 HydrophobicContact CH2-CB 3.96Å; W28-M73 HydrophobicContact CZ2-CB 3.83Å; W28-M73 HydrophobicContact CZ3-CB 3.95Å; W28-M73 HydrophobicContact CZ3-CE 4.26Å; I40-M73 HydrophobicContact CB-SD 4.49Å; I40-M73 HydrophobicContact CD1-CE 3.69Å; I40-M73 HydrophobicContact CD1-SD 3.63Å; I40-M73 HydrophobicContact CG2-SD 3.84Å; A60-M73 HydrophobicContact CB-CG 4.49Å; A60-M73 HydrophobicContact CB-SD 4.46Å; T61-M73 WeakPolarHBondContact O-CA 3.27Å; L62-M73 HydrophobicContact CD2-CB 3.77Å; L62-M73 HydrophobicContact CD2-CG 3.69Å; L62-M73 HydrophobicContact CD2-SD 4.08Å; M73-L75 HydrophobicContact CE-CD1 4.02Å; M73-L75 HydrophobicContact CE-CD2 4.45Å; M73-L75 HydrophobicContact CE-CG 4.18Å; M73-L75 HydrophobicContact CG-CD2 4.41Å; M73-L75 HydrophobicContact CG-CG 4.28Å; M73-L75 HydrophobicContact SD-CD2 4.23Å; M73-L75 HydrophobicContact SD-CG 4.43Å; M73-Y86 HydrophobicContact CE-CD1 3.63Å; M73-Y86 HydrophobicContact CE-CE1 4.2Å; M73-Y86 HydrophobicContact CE-CG 4.3Å
74Q97.8Very high95.7Very high89 Ų8952.4 Ų52.442%0.41631%0.312SS..EExtended strand (participates in β ladder)trans-97.8123.4169.4-177.8171.4-9.800109V10 A60 T61V10-Q74 CarbonylContact O-C 3.59Å; V10-Q74 WeakPolarHBondContact O-CA 3.48Å; A60-Q74 CarbonylContact C-O 3.51Å; A60-Q74 WeakPolarHBondContact CA-O 3.46Å; T61-Q74 PolarHBondContact N-O 2.92Å; T61-Q74 PolarHBondContact O-N 3.29Å
75L96.6Very high95.6Very high1 Ų155.5 Ų55.51%0.00533%0.331CS..EExtended strand (participates in β ladder)trans-104.3128.7171.6-67.6170000108.8S9 V10 L12 K59 A60 M73 L78 Y86S9-L75 CarbonylContact C-O 3.56Å; S9-L75 WeakPolarHBondContact CA-O 3.36Å; S9-L75 WeakPolarHBondContact CB-O 3.46Å; V10-L75 HydrophobicContact CG1-CB 4.06Å; V10-L75 HydrophobicContact CG1-CD1 4.39Å; V10-L75 PolarHBondContact N-O 3.16Å; V10-L75 PolarHBondContact O-N 3.34Å; L12-L75 HydrophobicContact CD1-CD1 4.37Å; K59-L75 WeakPolarHBondContact O-CA 3.4Å; A60-L75 HydrophobicContact CB-CD2 3.9Å; M73-L75 HydrophobicContact CE-CD1 4.02Å; M73-L75 HydrophobicContact CE-CD2 4.45Å; M73-L75 HydrophobicContact CE-CG 4.18Å; M73-L75 HydrophobicContact CG-CD2 4.41Å; M73-L75 HydrophobicContact CG-CG 4.28Å; M73-L75 HydrophobicContact SD-CD2 4.23Å; M73-L75 HydrophobicContact SD-CG 4.43Å; L75-L78 HydrophobicContact CB-CD2 3.73Å; L75-L78 HydrophobicContact CD1-CD2 4.29Å; L75-Y86 HydrophobicContact CD1-CD1 4.28Å; L75-Y86 HydrophobicContact CD1-CE1 3.63Å; L75-Y86 HydrophobicContact CD1-CE2 4.39Å
76S95.6Very high95.5Very high33 Ų3356.6 Ų56.623%0.23133%0.332CS..  trans-106.6160.1178.560.60000112.1S9 K59 L78S9-S76 WeakPolarHBondContact OG-CA 3.44Å; K59-S76 VanDerWaalsContact CE-O 3.26Å; K59-S76 WeakPolarHBondContact CE-O 3.5Å; K59-S76 WeakPolarHBondContact CG-O 3.33Å; K59-S76 PolarHBondContact O-N 2.79Å; K59-S76 PolarHBondContact O-OG 3.04Å; S76-L78 VanDerWaalsContact C-N 3.34Å; S76-L78 PolarHBondContact O-N 3.39Å
77S94.3Very high95.4Very high80 Ų8054 Ų5456%0.55933%0.325SS*.SBendtrans5052.2173-57.30000112.9A8 K59A8-S77 PolarHBondContact O-N 2.82Å; K59-S77 WeakPolarHBondContact CE-O 3.36Å
78L94.1Very high95.4Very high14 Ų1450.9 Ų50.97%0.07330%0.301CS..  trans-62.5140.2-173.9-68.3172.9000112.2V4 G7 A8 V10 L75 S76 D82V4-L78 HydrophobicContact CB-CD1 4.14Å; V4-L78 HydrophobicContact CG2-CD1 3.56Å; G7-L78 PolarHBondContact N-O 2.79Å; A8-L78 WeakPolarHBondContact O-CB 3.3Å; A8-L78 VanDerWaalsContact O-CG 3.32Å; A8-L78 WeakPolarHBondContact O-CG 3.37Å; A8-L78 PolarHBondContact O-N 3.19Å; V10-L78 HydrophobicContact CB-CD1 4.04Å; V10-L78 HydrophobicContact CG1-CD1 3.8Å; V10-L78 HydrophobicContact CG1-CD2 4.44Å; L75-L78 HydrophobicContact CB-CD2 3.73Å; L75-L78 HydrophobicContact CD1-CD2 4.29Å; S76-L78 VanDerWaalsContact C-N 3.34Å; S76-L78 PolarHBondContact O-N 3.39Å; L78-D82 WeakPolarHBondContact CA-OD2 3.44Å; L78-D82 HydrophobicContact CD2-CB 3.79Å
79T93.4Very high95.3Very high68 Ų6851.8 Ų51.842%0.41730%0.304SS..  trans-123171.5174.668.20000109.9E81 D82T79-E81 PolarHBondContact O-N 2.75Å; T79-E81 VanDerWaalsContact O-N 3.15Å; T79-D82 PolarHBondContact N-OD2 2.59Å; T79-D82 WeakPolarHBondContact O-CB 3.49Å; T79-D82 PolarHBondContact O-N 2.94Å; T79-D82 PolarHBondContact OG1-OD2 3.11Å
80S91.2Very high95.2Very high109 Ų10952.5 Ų52.576%0.76231%0.305SS*.G310 helixtrans-57.4-27.9175.852.10000113D82 S83S80-D82 PolarHBondContact O-N 3.47Å; S80-S83 WeakPolarHBondContact O-CB 3.48Å; S80-S83 PolarHBondContact O-N 3.09Å
81E90.4Very high95Very high123 Ų12355.3 Ų55.358%0.57532%0.321SS*.G310 helixtrans-66.5-22177.1-63.2-172.7175.300113.1K30 T79 S83K30-E81 VanDerWaalsContact CE-O 3.24Å; K30-E81 WeakPolarHBondContact CE-O 3.46Å; K30-E81 PolarHBondContact NZ-O 3.42Å; T79-E81 PolarHBondContact O-N 2.75Å; T79-E81 VanDerWaalsContact O-N 3.15Å; E81-S83 VanDerWaalsContact C-N 3.28Å
82D92.8Very high94.8Very high13 Ų1358.9 Ų58.97%0.0734%0.342CS..G310 helixtrans-82.4-1.7176.9-54.1-50.4000113.4K30 K59 L78 T79 S80 A84 Y86K30-D82 IonicContact NZ-OD1 3.58Å; K59-D82 WeakPolarHBondContact CE-OD2 3.31Å; K59-D82 IonicContact NZ-OD1 2.92Å; K59-D82 PolarHBondContact NZ-OD1 3.44Å; K59-D82 IonicContact NZ-OD2 2.54Å; K59-D82 PolarHBondContact NZ-OD2 2.63Å; L78-D82 WeakPolarHBondContact CA-OD2 3.44Å; L78-D82 HydrophobicContact CD2-CB 3.79Å; T79-D82 PolarHBondContact N-OD2 2.59Å; T79-D82 WeakPolarHBondContact O-CB 3.49Å; T79-D82 PolarHBondContact O-N 2.94Å; T79-D82 PolarHBondContact OG1-OD2 3.11Å; S80-D82 PolarHBondContact O-N 3.47Å; D82-A84 PolarHBondContact O-N 3.45Å; D82-Y86 WeakPolarHBondContact CA-OH 3.4Å; D82-Y86 WeakPolarHBondContact CB-OH 2.99Å; D82-Y86 WeakPolarHBondContact O-CE2 3.29Å; D82-Y86 PolarHBondContact O-OH 3.13Å
83S93.6Very high94.5Very high94 Ų9459.4 Ų59.466%0.65735%0.352SS*.  trans-69.7107.4172.3-165.80000109.8S80 E81S80-S83 WeakPolarHBondContact O-CB 3.48Å; S80-S83 PolarHBondContact O-N 3.09Å; E81-S83 VanDerWaalsContact C-N 3.28Å
84A94.5Very high94.2Very high30 Ų3063.9 Ų63.925%0.24838%0.379CS..SBendtrans-162.2170.4-173.700000111.5K30 Q31 R32 D82 Y86K30-A84 HydrophobicContact CD-CB 4.18Å; K30-A84 HydrophobicContact CG-CB 3.43Å; K30-A84 VanDerWaalsContact CG-CB 3.43Å; Q31-A84 WeakPolarHBondContact O-CB 3.08Å; R32-A84 HydrophobicContact CG-CB 3.84Å; D82-A84 PolarHBondContact O-N 3.45Å; A84-Y86 HydrophobicContact CB-CD2 4.28Å; A84-Y86 HydrophobicContact CB-CE2 3.79Å; A84-Y86 WeakPolarHBondContact O-CD2 3.33Å
85V95.6Very high93.9Very high102 Ų10261.8 Ų61.862%0.61838%0.376SS*.BIsolated β-bridgetrans-83.5139.7159.3-179.90000108K30 Q31K30-V85 CarbonylContact C-O 3.5Å; K30-V85 WeakPolarHBondContact CA-O 3.24Å; Q31-V85 PolarHBondContact N-O 3.49Å; Q31-V85 PolarHBondContact O-N 2.83Å
86Y95.1Very high93.7Very high75 Ų7567.4 Ų67.429%0.29441%0.41SS..  trans-125.20-177.6-71.6-88.4000110.7L12 V29 K30 I40 M73 L75 D82 A84L12-Y86 HydrophobicContact CD1-CD1 4.39Å; L12-Y86 HydrophobicContact CD1-CD2 4.41Å; L12-Y86 HydrophobicContact CD1-CG 3.98Å; V29-Y86 WeakPolarHBondContact O-CA 3.34Å; V29-Y86 VanDerWaalsContact O-OXT 3.1Å; K30-Y86 HydrophobicContact CB-CD1 4.06Å; K30-Y86 HydrophobicContact CB-CE1 3.82Å; K30-Y86 HydrophobicContact CD-CE1 3.94Å; K30-Y86 HydrophobicContact CG-CD1 4.24Å; K30-Y86 HydrophobicContact CG-CE1 3.7Å; I40-Y86 HydrophobicContact CD1-CD1 3.73Å; I40-Y86 HydrophobicContact CD1-CE1 3.8Å; M73-Y86 HydrophobicContact CE-CD1 3.63Å; M73-Y86 HydrophobicContact CE-CE1 4.2Å; M73-Y86 HydrophobicContact CE-CG 4.3Å; L75-Y86 HydrophobicContact CD1-CD1 4.28Å; L75-Y86 HydrophobicContact CD1-CE1 3.63Å; L75-Y86 HydrophobicContact CD1-CE2 4.39Å; D82-Y86 WeakPolarHBondContact CA-OH 3.4Å; D82-Y86 WeakPolarHBondContact CB-OH 2.99Å; D82-Y86 WeakPolarHBondContact O-CE2 3.29Å; D82-Y86 PolarHBondContact O-OH 3.13Å; A84-Y86 HydrophobicContact CB-CD2 4.28Å; A84-Y86 HydrophobicContact CB-CE2 3.79Å; A84-Y86 WeakPolarHBondContact O-CD2 3.33Å

Retrieved 86 of 86 residues in 18.4 ms (Link to these results)

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