X5J5R0_MOUSE Loading...

IgG1 heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5R0, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 111 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
1A63.3Low90.7Very high119 Ų11977.5 Ų77.598%0.98346%0.463SS*.  0131000000107.4S106A1-S106 CarbonylContact C-O 3.48Å; A1-S106 WeakPolarHBondContact CA-O 3.38Å
2E79.3Confident91.3Very high81 Ų8171.6 Ų71.638%0.37943%0.428SS..EExtended strand (participates in β ladder)trans-105.6121.3-179.3-160.1171.2167.800109.2M4 V10 S106 T108E2-M4 HydrophobicContact CG-CG 4.07Å; E2-M4 HydrophobicContact CG-SD 3.81Å; E2-V10 WeakPolarHBondContact OE2-CG2 3.27Å; E2-S106 PolarHBondContact N-O 2.97Å; E2-T108 PolarHBondContact O-N 3.43Å
3L90.8Very high91.7Very high129 Ų12971.6 Ų71.668%0.67543%0.433SS*.EExtended strand (participates in β ladder)trans-93.9116.7177.4-176.565.9000108.8T108 S110L3-T108 WeakPolarHBondContact CA-O 3.49Å; L3-T108 HydrophobicContact CD1-CG2 3.91Å; L3-S110 WeakPolarHBondContact CD1-OG 3.36Å
4M93.1Very high92Very high27 Ų2767.4 Ų67.413%0.13341%0.409CS..EExtended strand (participates in β ladder)trans-121.6146.8-171.8-63-60.9-101.300110.9E2 A8 S9 V10 L78 T108 V109 S110E2-M4 HydrophobicContact CG-CG 4.07Å; E2-M4 HydrophobicContact CG-SD 3.81Å; M4-A8 HydrophobicContact CB-CB 4.46Å; M4-A8 HydrophobicContact CE-CB 4.06Å; M4-S9 WeakPolarHBondContact CE-O 3.41Å; M4-V10 HydrophobicContact CE-CB 3.95Å; M4-V10 HydrophobicContact CE-CG2 4.46Å; M4-L78 HydrophobicContact CB-CD1 3.93Å; M4-L78 HydrophobicContact CE-CD1 4.41Å; M4-L78 HydrophobicContact CG-CD1 4.05Å; M4-T108 PolarHBondContact N-O 2.62Å; M4-V109 HydrophobicContact CB-CG2 4.4Å; M4-V109 VanDerWaalsContact O-CA 3.3Å; M4-V109 WeakPolarHBondContact O-CA 3.34Å; M4-S110 PolarHBondContact O-N 2.93Å
5K94.6Very high92.3Very high154 Ų15472.9 Ų72.967%0.6743%0.425SS*.  trans-81.6150.8169.8-65.3-173.4179.6-175.50110.3G7 A8K5-G7 PolarHBondContact O-N 3.2Å; K5-A8 WeakPolarHBondContact O-CB 3.29Å; K5-A8 PolarHBondContact O-N 3.35Å; K5-A8 VanDerWaalsContact O-N 3.15Å
6P96.1Very high92.3Very high77 Ų7768.8 Ų68.850%0.540%0.402SS..THydrogen-bonded Turntrans-52.9140.6170.2-25.434.4000112A8 L78 V109P6-A8 VanDerWaalsContact C-N 3.27Å; P6-A8 PolarHBondContact O-N 3.42Å; P6-L78 CarbonylContact C-O 3.55Å; P6-L78 WeakPolarHBondContact CA-O 3.3Å; P6-V109 HydrophobicContact CG-CG1 4.2Å
7G94.9Very high92.1Very high55 Ų5571.4 Ų71.457%0.56742%0.419SS*.THydrogen-bonded Turntrans83.5-11.5-176.500000115K5 L78K5-G7 PolarHBondContact O-N 3.2Å; G7-L78 PolarHBondContact N-O 2.95Å
8A96.1Very high91.8Very high30 Ų3072.4 Ų72.425%0.24845%0.447CS..  trans-66.8169.5174.800000112M4 K5 P6 S77 L78M4-A8 HydrophobicContact CB-CB 4.46Å; M4-A8 HydrophobicContact CE-CB 4.06Å; K5-A8 WeakPolarHBondContact O-CB 3.29Å; K5-A8 PolarHBondContact O-N 3.35Å; K5-A8 VanDerWaalsContact O-N 3.15Å; P6-A8 VanDerWaalsContact C-N 3.27Å; P6-A8 PolarHBondContact O-N 3.42Å; A8-S77 PolarHBondContact O-N 2.89Å; A8-L78 WeakPolarHBondContact O-CB 3.36Å; A8-L78 VanDerWaalsContact O-CG 3.31Å; A8-L78 WeakPolarHBondContact O-CG 3.2Å; A8-L78 PolarHBondContact O-N 2.87Å
9S96.4Very high91.4Very high58 Ų5871.5 Ų71.541%0.40644%0.435SS..  trans-121.5145.1171.3-58.90000109.9M4 L75 S76M4-S9 WeakPolarHBondContact CE-O 3.41Å; S9-L75 CarbonylContact C-O 3.56Å; S9-L75 WeakPolarHBondContact CA-O 3.21Å; S9-L75 WeakPolarHBondContact CB-O 3.45Å; S9-S76 WeakPolarHBondContact OG-CA 3.38Å
10V96.3Very high91.3Very high3 Ų372.1 Ų72.12%0.01844%0.439CS..EExtended strand (participates in β ladder)trans-125144176.964.30000110.2E2 M4 I12 Q74 L75 L78 V107E2-V10 WeakPolarHBondContact OE2-CG2 3.27Å; M4-V10 HydrophobicContact CE-CB 3.95Å; M4-V10 HydrophobicContact CE-CG2 4.46Å; V10-I12 HydrophobicContact CG1-CG1 4.46Å; V10-I12 HydrophobicContact CG2-CG1 4.23Å; V10-Q74 CarbonylContact O-C 3.57Å; V10-Q74 WeakPolarHBondContact O-CA 3.48Å; V10-L75 HydrophobicContact CG1-CB 3.91Å; V10-L75 HydrophobicContact CG1-CD1 4.17Å; V10-L75 HydrophobicContact CG1-CG 4.5Å; V10-L75 PolarHBondContact N-O 3Å; V10-L75 PolarHBondContact O-N 2.94Å; V10-L78 HydrophobicContact CB-CD1 4.11Å; V10-L78 HydrophobicContact CG1-CD1 3.88Å; V10-L78 HydrophobicContact CG1-CD2 4.21Å; V10-V107 HydrophobicContact CG1-CG1 4.46Å; V10-V107 HydrophobicContact CG1-CG2 4.44Å; V10-V107 HydrophobicContact CG2-CG2 4.45Å
11K97.1Very high91.3Very high119 Ų11968.7 Ų68.752%0.51742%0.418SS..EExtended strand (participates in β ladder)trans-116112173.9-173.6177.4-179.9-1790109.5Y72K11-Y72 HydrophobicContact CD-CD1 4.33Å; K11-Y72 VanDerWaalsContact CE-CB 3.46Å; K11-Y72 HydrophobicContact CG-CD1 4.33Å
12I97.1Very high92.7Very high7 Ų764.7 Ų64.74%0.03638%0.383CS..EExtended strand (participates in β ladder)trans-97132.2-179.9-55.5178.5000108.1V10 W28 Y72 M73 L75 Y86 T105 V107V10-I12 HydrophobicContact CG1-CG1 4.46Å; V10-I12 HydrophobicContact CG2-CG1 4.23Å; I12-W28 HydrophobicContact CB-CZ3 4.36Å; I12-W28 HydrophobicContact CG2-CZ3 3.92Å; I12-Y72 CarbonylContact O-C 3.5Å; I12-Y72 WeakPolarHBondContact O-CA 3.36Å; I12-M73 HydrophobicContact CD1-CE 3.78Å; I12-M73 PolarHBondContact N-O 2.79Å; I12-M73 PolarHBondContact O-N 2.02Å; I12-L75 HydrophobicContact CD1-CD1 4.34Å; I12-Y86 HydrophobicContact CD1-CD1 4.29Å; I12-Y86 HydrophobicContact CD1-CD2 3.85Å; I12-Y86 HydrophobicContact CD1-CG 3.63Å; I12-T105 HydrophobicContact CG2-CG2 4.41Å; I12-V107 HydrophobicContact CD1-CG2 4.01Å
13S96.9Very high93.3Very high72 Ų7265.9 Ų65.950%0.50339%0.392SS..EExtended strand (participates in β ladder)trans-106.4149.4178.162.30000112A71S13-A71 CarbonylContact C-O 3.56Å; S13-A71 WeakPolarHBondContact CA-O 3.47Å
14C96.3Very high93.3Very high13 Ų1362.3 Ų62.39%0.08837%0.37CS..EExtended strand (participates in β ladder)trans-134.7107.4174.2-179.50000108.8W28 T70 A71 C88C14-W28 HydrophobicContact CB-CH2 3.63Å; C14-W28 HydrophobicContact CB-CZ2 4.1Å; C14-W28 HydrophobicContact CB-CZ3 4.31Å; C14-T70 CarbonylContact O-C 3.51Å; C14-T70 WeakPolarHBondContact O-CA 3.28Å; C14-A71 HydrophobicContact CB-CB 4.39Å; C14-A71 PolarHBondContact N-O 2.83Å; C14-A71 PolarHBondContact O-N 2.79Å; C14-C88 HydrophobicContact CB-CB 3.45Å; C14-C88 VanDerWaalsContact CB-CB 3.45Å; C14-C88 WeakPolarHBondContact CB-SG 3.5Å; C14-C88 WeakPolarHBondContact SG-CB 3.46Å; C14-C88 CovalentContact SG-SG 2.02Å; C14-C88 PolarHBondContact SG-SG 3.34Å
15K95.5Very high93.4Very high150 Ų15061.8 Ų61.865%0.65237%0.367SS*.EExtended strand (participates in β ladder)trans-95.4120.6179.8-172.3175.9-174.8178.60110.4T70K15-T70 HydrophobicContact CB-CG2 4.47Å
16A92.1Very high93.4Very high7 Ų754.5 Ų54.56%0.05834%0.335CS..  trans-84.1142.5175.800000111.6Y19 F21 N69A16-Y19 HydrophobicContact CB-CE1 3.79Å; A16-Y19 HydrophobicContact CB-CE2 4.05Å; A16-Y19 VanDerWaalsContact CB-CZ 3.43Å; A16-Y19 VanDerWaalsContact CB-OH 3.24Å; A16-Y19 WeakPolarHBondContact CB-OH 3.5Å; A16-F21 HydrophobicContact CB-CB 4.07Å; A16-F21 HydrophobicContact CB-CD2 3.36Å; A16-F21 HydrophobicContact CB-CE2 4.1Å; A16-F21 HydrophobicContact CB-CG 4.05Å; A16-N69 HydrophobicContact CB-CB 4.4Å; A16-N69 PolarHBondContact N-O 3.11Å
17T89Confident93.4Very high113 Ų11351.8 Ų51.869%0.69332%0.315SS*.  trans-139.2146.1173.958.70000109.5Y19T17-Y19 VanDerWaalsContact O-CD1 3.31Å; T17-Y19 WeakPolarHBondContact O-CD1 3.26Å
18G86.4Confident93.5Very high90 Ų9049.2 Ų49.293%0.92829%0.289SS*.SBendtrans828.2174.300000116.8
19Y84.3Confident93.5Very high55 Ų5547.9 Ų47.922%0.21628%0.278CS..SBendtrans-153.9166.3174.363-86.2000112.6A16 T17 F21 Y24 R90A16-Y19 HydrophobicContact CB-CE1 3.79Å; A16-Y19 HydrophobicContact CB-CE2 4.05Å; A16-Y19 VanDerWaalsContact CB-CZ 3.43Å; A16-Y19 VanDerWaalsContact CB-OH 3.24Å; A16-Y19 WeakPolarHBondContact CB-OH 3.5Å; T17-Y19 VanDerWaalsContact O-CD1 3.31Å; T17-Y19 WeakPolarHBondContact O-CD1 3.26Å; Y19-F21 PolarHBondContact O-N 2.94Å; Y19-Y24 AromaticContact CD2-CD2 3.48Å; Y19-Y24 HydrophobicContact CD2-CD2 3.48Å; Y19-Y24 VanDerWaalsContact CD2-CD2 3.48Å; Y19-Y24 AromaticContact CD2-CE2 3.93Å; Y19-Y24 HydrophobicContact CD2-CE2 3.93Å; Y19-Y24 HydrophobicContact CD2-CG 4.01Å; Y19-Y24 HydrophobicContact CE2-CD2 4.01Å; Y19-Y24 HydrophobicContact CE2-CG 4.14Å; Y19-Y24 HydrophobicContact CG-CD2 4.46Å; Y19-R90 HydrophobicContact CE2-CG 4.03Å
20T89.7Confident93.6Very high82 Ų8245.3 Ų45.350%0.50326%0.259SS..  trans-73.286.1175.5-50.30000110.6S22 N23 Y24T20-S22 WeakPolarHBondContact CG2-OG 3.46Å; T20-S22 PolarHBondContact O-N 3.02Å; T20-N23 HydrophobicContact CG2-CB 4.45Å; T20-N23 PolarHBondContact O-N 2.94Å; T20-Y24 VanDerWaalsContact O-CD2 3.29Å; T20-Y24 WeakPolarHBondContact O-CD2 3.33Å
21F91.9Very high93.6Very high1 Ų148.4 Ų48.40%0.00427%0.273CS..G310 helixtrans-47-37.3-175.1173.2-110000114.9A16 Y19 N23 Y24 I26 P45 A64 T66 N69 A71A16-F21 HydrophobicContact CB-CB 4.07Å; A16-F21 HydrophobicContact CB-CD2 3.36Å; A16-F21 HydrophobicContact CB-CE2 4.1Å; A16-F21 HydrophobicContact CB-CG 4.05Å; Y19-F21 PolarHBondContact O-N 2.94Å; F21-N23 PolarHBondContact O-N 3.1Å; F21-Y24 PolarHBondContact O-N 3.24Å; F21-I26 HydrophobicContact CD2-CD1 3.89Å; F21-I26 HydrophobicContact CD2-CG1 4.36Å; F21-I26 HydrophobicContact CE2-CD1 3.56Å; F21-I26 HydrophobicContact CE2-CG1 3.64Å; F21-I26 HydrophobicContact CZ-CG1 4.27Å; F21-P45 HydrophobicContact CD1-CB 3.83Å; F21-P45 HydrophobicContact CD1-CG 3.98Å; F21-P45 HydrophobicContact CD2-CG 4.26Å; F21-P45 HydrophobicContact CE1-CB 3.39Å; F21-P45 HydrophobicContact CE1-CG 3.48Å; F21-P45 VanDerWaalsContact CE1-CG 3.48Å; F21-P45 HydrophobicContact CE2-CG 3.81Å; F21-P45 HydrophobicContact CG-CG 4.36Å; F21-P45 HydrophobicContact CZ-CB 3.84Å; F21-P45 HydrophobicContact CZ-CG 3.38Å; F21-A64 HydrophobicContact CE1-CB 4.16Å; F21-A64 HydrophobicContact CZ-CB 4.18Å; F21-T66 HydrophobicContact CD1-CG2 4.49Å; F21-N69 HydrophobicContact CB-CB 3.85Å; F21-N69 WeakPolarHBondContact CB-OD1 2.97Å; F21-N69 HydrophobicContact CD1-CB 4.19Å; F21-N69 HydrophobicContact CG-CB 4.01Å; F21-A71 HydrophobicContact CE2-CB 4.1Å; F21-A71 HydrophobicContact CZ-CB 3.81Å
22S92.8Very high93.6Very high36 Ų3645.8 Ų45.825%0.25226%0.26SS..G310 helixtrans-62-22.5179.958.20000114.7T20 G46T20-S22 WeakPolarHBondContact CG2-OG 3.46Å; T20-S22 PolarHBondContact O-N 3.02Å; S22-G46 VanDerWaalsContact O-CA 3.23Å; S22-G46 WeakPolarHBondContact O-CA 3.41Å; S22-G46 PolarHBondContact O-N 3.46Å
23N91.3Very high93.3Very high106 Ų10650.9 Ų50.957%0.56729%0.294SS*.G310 helixtrans-98.8-1.6-171.1-64.1-1.1000113.7T20 F21T20-N23 HydrophobicContact CG2-CB 4.45Å; T20-N23 PolarHBondContact O-N 2.94Å; F21-N23 PolarHBondContact O-N 3.1Å
24Y92Very high93.1Very high54 Ų5451.7 Ų51.721%0.21231%0.313CS..SBendtrans-121146.2-175.4-67.4-96.2000110.9Y19 T20 F21 L44 P45 R90 Y92Y19-Y24 AromaticContact CD2-CD2 3.48Å; Y19-Y24 HydrophobicContact CD2-CD2 3.48Å; Y19-Y24 VanDerWaalsContact CD2-CD2 3.48Å; Y19-Y24 AromaticContact CD2-CE2 3.93Å; Y19-Y24 HydrophobicContact CD2-CE2 3.93Å; Y19-Y24 HydrophobicContact CD2-CG 4.01Å; Y19-Y24 HydrophobicContact CE2-CD2 4.01Å; Y19-Y24 HydrophobicContact CE2-CG 4.14Å; Y19-Y24 HydrophobicContact CG-CD2 4.46Å; T20-Y24 VanDerWaalsContact O-CD2 3.29Å; T20-Y24 WeakPolarHBondContact O-CD2 3.33Å; F21-Y24 PolarHBondContact O-N 3.24Å; Y24-L44 WeakPolarHBondContact O-CD1 3.1Å; Y24-P45 WeakPolarHBondContact O-CD 3.47Å; Y24-R90 HydrophobicContact CD1-CG 3.87Å; Y24-R90 HydrophobicContact CG-CG 4.01Å; Y24-Y92 HydrophobicContact CD1-CD2 4.22Å; Y24-Y92 AromaticContact CE1-CD2 3.71Å; Y24-Y92 HydrophobicContact CE1-CD2 3.71Å; Y24-Y92 HydrophobicContact CE1-CE2 4.04Å
25W93.7Very high93Very high16 Ų1656.7 Ų56.76%0.06134%0.335CS..EExtended strand (participates in β ladder)trans-70.1140.2171.7-6997.9000109.7E42 N43 L44 I49 R90 G91 Y93W25-E42 HydrophobicContact CD2-CG 4.38Å; W25-E42 VanDerWaalsContact CD2-OE2 3.25Å; W25-E42 HydrophobicContact CE3-CB 3.92Å; W25-E42 VanDerWaalsContact CE3-CD 3.47Å; W25-E42 HydrophobicContact CE3-CG 3.53Å; W25-E42 VanDerWaalsContact CE3-OE2 3.27Å; W25-E42 HydrophobicContact CZ3-CG 3.75Å; W25-N43 VanDerWaalsContact CE3-C 3.43Å; W25-L44 HydrophobicContact CD2-CB 3.88Å; W25-L44 HydrophobicContact CE3-CB 3.69Å; W25-L44 HydrophobicContact CH2-CB 3.82Å; W25-L44 HydrophobicContact CZ2-CB 4Å; W25-L44 HydrophobicContact CZ2-CD2 4.08Å; W25-L44 HydrophobicContact CZ3-CB 3.65Å; W25-I49 HydrophobicContact CH2-CB 3.94Å; W25-I49 HydrophobicContact CH2-CG2 3.63Å; W25-I49 HydrophobicContact CZ3-CB 4.44Å; W25-I49 HydrophobicContact CZ3-CG2 4.26Å; W25-R90 WeakPolarHBondContact O-CA 3.41Å; W25-G91 PolarHBondContact N-O 3.38Å; W25-G91 PolarHBondContact O-N 3.23Å; W25-Y93 AromaticContact NE1-CD2 3.69Å
26I95.3Very high93Very high1 Ų152.2 Ų52.21%0.00533%0.331CS..EExtended strand (participates in β ladder)trans-106.7112.5169.6-52-59.8000107.2F21 W28 E42 N43 P45 A71 C88 A89F21-I26 HydrophobicContact CD2-CD1 3.89Å; F21-I26 HydrophobicContact CD2-CG1 4.36Å; F21-I26 HydrophobicContact CE2-CD1 3.56Å; F21-I26 HydrophobicContact CE2-CG1 3.64Å; F21-I26 HydrophobicContact CZ-CG1 4.27Å; I26-W28 HydrophobicContact CG2-CZ2 4.34Å; I26-E42 CarbonylContact O-C 3.6Å; I26-E42 WeakPolarHBondContact O-CA 3.3Å; I26-N43 PolarHBondContact N-O 2.96Å; I26-N43 PolarHBondContact O-N 2.84Å; I26-P45 HydrophobicContact CG1-CG 3.88Å; I26-A71 HydrophobicContact CB-CB 4.19Å; I26-A71 HydrophobicContact CG1-CB 4.08Å; I26-A71 HydrophobicContact CG2-CB 3.79Å; I26-C88 HydrophobicContact CG2-CB 4.25Å; I26-A89 WeakPolarHBondContact CA-O 3.13Å
27E95.8Very high93.2Very high19 Ų1956.5 Ų56.59%0.08935%0.352CS..EExtended strand (participates in β ladder)trans-89.6135.1-178.8-59.2-70.4177.700109.1W39 E42 C88 A89 M98E27-W39 PolarHBondContact OE2-NE1 2.79Å; E27-E42 WeakPolarHBondContact OE2-CB 3.34Å; E27-C88 CarbonylContact O-C 3.54Å; E27-C88 WeakPolarHBondContact O-CA 3.47Å; E27-A89 HydrophobicContact CB-CB 4.06Å; E27-A89 PolarHBondContact N-O 3.35Å; E27-A89 PolarHBondContact O-N 2.86Å; E27-M98 HydrophobicContact CB-CE 3.84Å; E27-M98 HydrophobicContact CB-SD 4.04Å; E27-M98 HydrophobicContact CG-CE 3.83Å; E27-M98 HydrophobicContact CG-CG 4.08Å; E27-M98 HydrophobicContact CG-SD 4.19Å
28W97.3Very high93.5Very high1 Ų153 Ų530%0.00433%0.328CS..EExtended strand (participates in β ladder)trans-113.8127.5175.4-66.596.9000110I12 C14 I26 I40 G41 N43 F62 A71 M73 C88I12-W28 HydrophobicContact CB-CZ3 4.36Å; I12-W28 HydrophobicContact CG2-CZ3 3.92Å; C14-W28 HydrophobicContact CB-CH2 3.63Å; C14-W28 HydrophobicContact CB-CZ2 4.1Å; C14-W28 HydrophobicContact CB-CZ3 4.31Å; I26-W28 HydrophobicContact CG2-CZ2 4.34Å; W28-I40 HydrophobicContact CB-CB 4.11Å; W28-I40 HydrophobicContact CB-CD1 4.33Å; W28-I40 WeakPolarHBondContact O-CB 3.32Å; W28-I40 PolarHBondContact O-N 2.66Å; W28-G41 PolarHBondContact N-O 3.5Å; W28-N43 PolarHBondContact NE1-OD1 2.83Å; W28-F62 HydrophobicContact CB-CE1 4.02Å; W28-F62 HydrophobicContact CB-CZ 4.24Å; W28-F62 AromaticContact CD1-CD1 3.56Å; W28-F62 AromaticContact CD1-CE1 3.5Å; W28-F62 AromaticContact CD1-CZ 3.95Å; W28-F62 HydrophobicContact CG-CD1 4.17Å; W28-F62 AromaticContact CG-CE1 3.79Å; W28-F62 HydrophobicContact CG-CE1 3.79Å; W28-F62 HydrophobicContact CG-CZ 4.33Å; W28-F62 AromaticContact NE1-CD1 3.78Å; W28-A71 HydrophobicContact CZ2-CB 3.87Å; W28-M73 HydrophobicContact CB-SD 4Å; W28-M73 HydrophobicContact CD2-CB 3.67Å; W28-M73 HydrophobicContact CD2-CG 4.49Å; W28-M73 HydrophobicContact CD2-SD 4.22Å; W28-M73 HydrophobicContact CE3-CB 3.77Å; W28-M73 HydrophobicContact CE3-CE 3.98Å; W28-M73 HydrophobicContact CE3-SD 4.22Å; W28-M73 HydrophobicContact CG-CB 4.26Å; W28-M73 HydrophobicContact CG-SD 4.14Å; W28-M73 HydrophobicContact CH2-CB 3.99Å; W28-M73 HydrophobicContact CZ2-CB 3.92Å; W28-M73 HydrophobicContact CZ3-CB 3.92Å; W28-C88 HydrophobicContact CE3-CB 4.08Å; W28-C88 HydrophobicContact CH2-CB 4.28Å; W28-C88 HydrophobicContact CZ3-CB 3.96Å
29V97.2Very high93.9Very high3 Ų352.7 Ų52.72%0.01830%0.299CS..EExtended strand (participates in β ladder)trans-135.6137.5-172.1-1750000110.1L37 E38 Y86 Y87 M98 W101V29-L37 HydrophobicContact CG1-CB 3.77Å; V29-L37 HydrophobicContact CG1-CD2 3.78Å; V29-L37 HydrophobicContact CG1-CG 4.26Å; V29-E38 WeakPolarHBondContact CA-O 3.3Å; V29-Y86 CarbonylContact O-C 3.54Å; V29-Y86 WeakPolarHBondContact O-CA 3.16Å; V29-Y87 PolarHBondContact N-O 3.4Å; V29-Y87 PolarHBondContact O-N 2.83Å; V29-M98 HydrophobicContact CG2-CE 4.16Å; V29-M98 HydrophobicContact CG2-SD 4.09Å; V29-W101 HydrophobicContact CB-CH2 4.21Å; V29-W101 HydrophobicContact CB-CZ3 3.9Å; V29-W101 HydrophobicContact CG1-CH2 4.17Å; V29-W101 HydrophobicContact CG1-CZ3 4.1Å; V29-W101 HydrophobicContact CG2-CH2 3.82Å; V29-W101 HydrophobicContact CG2-CZ3 3.9Å
30K96.8Very high94.5Very high3 Ų350 Ų501%0.01329%0.289CS..EExtended strand (participates in β ladder)trans-107.7139.7176.6-178.9-179.3178.5-179.80110E38 I40 F56 E81 D82 A84 Y86K30-E38 HydrophobicContact CB-CB 4.37Å; K30-E38 PolarHBondContact N-O 2.75Å; K30-E38 PolarHBondContact O-N 2.92Å; K30-I40 HydrophobicContact CB-CD1 3.93Å; K30-I40 HydrophobicContact CB-CG1 4.07Å; K30-F56 HydrophobicContact CD-CE1 4.06Å; K30-F56 HydrophobicContact CD-CZ 4.11Å; K30-E81 WeakPolarHBondContact CE-O 3.3Å; K30-E81 PolarHBondContact NZ-O 3.14Å; K30-D82 IonicContact NZ-OD1 3.46Å; K30-A84 HydrophobicContact CD-CB 4.15Å; K30-A84 HydrophobicContact CG-CB 3.5Å; K30-A84 VanDerWaalsContact CG-CB 3.5Å; K30-Y86 HydrophobicContact CB-CD1 4.12Å; K30-Y86 HydrophobicContact CB-CE1 3.92Å; K30-Y86 HydrophobicContact CD-CE1 3.89Å; K30-Y86 WeakPolarHBondContact CE-OH 3.46Å; K30-Y86 HydrophobicContact CG-CD1 4.26Å; K30-Y86 HydrophobicContact CG-CE1 3.73Å
31Q97.5Very high94.8Very high68 Ų6846.1 Ų46.132%0.31827%0.265SS..EExtended strand (participates in β ladder)trans-130.5117.7170.8-166.7-17826.900110.6L37 A84 V85 Y87Q31-L37 HydrophobicContact CB-CD2 3.94Å; Q31-L37 HydrophobicContact CG-CD2 4.11Å; Q31-A84 WeakPolarHBondContact O-CA 3.35Å; Q31-A84 VanDerWaalsContact O-CB 3.27Å; Q31-A84 WeakPolarHBondContact O-CB 3.29Å; Q31-V85 PolarHBondContact N-O 3.41Å; Q31-V85 PolarHBondContact O-N 2.75Å; Q31-Y87 HydrophobicContact CB-CD2 4.43Å; Q31-Y87 HydrophobicContact CB-CE2 3.72Å; Q31-Y87 PolarHBondContact OE1-OH 3.09Å
32R95.8Very high95Very high65 Ų6546.9 Ų46.925%0.24527%0.268CS..  trans-86.8149.9171.7-54.7-179.4-144.1-163.7-0.4110G34 H35 E38 A84R32-G34 PolarHBondContact O-N 2.93Å; R32-H35 HydrophobicContact CB-CB 4.05Å; R32-H35 PolarHBondContact O-N 2.87Å; R32-E38 IonicContact CZ-OE1 2.61Å; R32-E38 VanDerWaalsContact CZ-OE1 3.3Å; R32-E38 IonicContact NE-OE1 3.13Å; R32-E38 PolarHBondContact NE-OE1 3.02Å; R32-E38 IonicContact NH2-OE1 3.08Å; R32-E38 PolarHBondContact NH2-OE1 2.94Å; R32-E38 IonicContact NH2-OE2 3.58Å; R32-E38 PolarHBondContact NH2-OE2 2.82Å; R32-A84 HydrophobicContact CG-CB 4.3Å
33P91.8Very high95.1Very high114 Ų11445.4 Ų45.474%0.7426%0.258SS*.THydrogen-bonded Turntrans-53.4124.2172.5-24.734.3000111.1H35P33-H35 VanDerWaalsContact C-N 3.3Å; P33-H35 PolarHBondContact O-CD2 2.93Å; P33-H35 PolarHBondContact O-N 2.88Å
34G93.8Very high95.3Very high88 Ų8841.6 Ų41.691%0.90724%0.237SC*.THydrogen-bonded Turntrans78.13.9-179.500000115.9R32R32-G34 PolarHBondContact O-N 2.93Å
35H94.1Very high95.4Very high119 Ų11939.7 Ų39.755%0.55123%0.231SC*.SBendtrans-116.3161176.3-64.9-94000112.1R32 P33R32-H35 HydrophobicContact CB-CB 4.05Å; R32-H35 PolarHBondContact O-N 2.87Å; P33-H35 VanDerWaalsContact C-N 3.3Å; P33-H35 PolarHBondContact O-CD2 2.93Å; P33-H35 PolarHBondContact O-N 2.88Å
36G94.4Very high95.4Very high55 Ų5541.4 Ų41.457%0.56725%0.254SS*.  trans-68.3176172.400000113.2
37L95.4Very high95.3Very high97 Ų9744.7 Ų44.751%0.50828%0.277SS..EExtended strand (participates in β ladder)trans-70.9129.3174.1-66.1170.9000110.2V29 Q31 Y87 W101V29-L37 HydrophobicContact CG1-CB 3.77Å; V29-L37 HydrophobicContact CG1-CD2 3.78Å; V29-L37 HydrophobicContact CG1-CG 4.26Å; Q31-L37 HydrophobicContact CB-CD2 3.94Å; Q31-L37 HydrophobicContact CG-CD2 4.11Å; L37-Y87 HydrophobicContact CD2-CD2 4.42Å; L37-Y87 HydrophobicContact CD2-CE2 4.41Å; L37-W101 HydrophobicContact CD1-CH2 3.92Å; L37-W101 HydrophobicContact CD1-CZ3 4.43Å
38E96.1Very high95.2Very high39 Ų3946.3 Ų46.318%0.18230%0.299CS..EExtended strand (participates in β ladder)trans-109.1114174.5-62.3-173.1-96.800109.1V29 K30 R32 I40V29-E38 WeakPolarHBondContact CA-O 3.3Å; K30-E38 HydrophobicContact CB-CB 4.37Å; K30-E38 PolarHBondContact N-O 2.75Å; K30-E38 PolarHBondContact O-N 2.92Å; R32-E38 IonicContact CZ-OE1 2.61Å; R32-E38 VanDerWaalsContact CZ-OE1 3.3Å; R32-E38 IonicContact NE-OE1 3.13Å; R32-E38 PolarHBondContact NE-OE1 3.02Å; R32-E38 IonicContact NH2-OE1 3.08Å; R32-E38 PolarHBondContact NH2-OE1 2.94Å; R32-E38 IonicContact NH2-OE2 3.58Å; R32-E38 PolarHBondContact NH2-OE2 2.82Å; E38-I40 PolarHBondContact O-N 3.15Å
39W95.7Very high95Very high84 Ų8450.5 Ų50.532%0.31832%0.32SS..EExtended strand (participates in β ladder)trans-70.2127.3174.9-177.275.6000110.9E27 G41 E42 K51 N53E27-W39 PolarHBondContact OE2-NE1 2.79Å; W39-G41 VanDerWaalsContact CE2-CA 3.5Å; W39-G41 VanDerWaalsContact CZ2-CA 3.4Å; W39-E42 HydrophobicContact CZ2-CB 4.06Å; W39-E42 HydrophobicContact CZ2-CG 3.89Å; W39-K51 HydrophobicContact CH2-CB 4.32Å; W39-N53 HydrophobicContact CE3-CB 3.73Å; W39-N53 HydrophobicContact CZ3-CB 3.92Å; W39-N53 VanDerWaalsContact O-CB 3.3Å; W39-N53 WeakPolarHBondContact O-CB 2.99Å; W39-N53 PolarHBondContact O-ND2 2.82Å
40I97.2Very high94.9Very high0 Ų053 Ų530%034%0.336CS..EExtended strand (participates in β ladder)trans-92.9-42.2-178.4-54.7175.7000110W28 K30 E38 N53 F56 A60 F62 M73 Y86W28-I40 HydrophobicContact CB-CB 4.11Å; W28-I40 HydrophobicContact CB-CD1 4.33Å; W28-I40 WeakPolarHBondContact O-CB 3.32Å; W28-I40 PolarHBondContact O-N 2.66Å; K30-I40 HydrophobicContact CB-CD1 3.93Å; K30-I40 HydrophobicContact CB-CG1 4.07Å; E38-I40 PolarHBondContact O-N 3.15Å; I40-N53 WeakPolarHBondContact O-CB 3.15Å; I40-N53 PolarHBondContact O-N 3.17Å; I40-F56 HydrophobicContact CB-CD2 4.3Å; I40-F56 HydrophobicContact CB-CG 4.26Å; I40-F56 HydrophobicContact CG1-CD1 4.36Å; I40-F56 HydrophobicContact CG1-CD2 4.42Å; I40-F56 HydrophobicContact CG1-CE1 4.24Å; I40-F56 HydrophobicContact CG1-CE2 4.28Å; I40-F56 HydrophobicContact CG1-CG 4.44Å; I40-F56 HydrophobicContact CG1-CZ 4.2Å; I40-F56 HydrophobicContact CG2-CB 3.65Å; I40-F56 HydrophobicContact CG2-CD1 3.93Å; I40-F56 HydrophobicContact CG2-CD2 4.18Å; I40-F56 HydrophobicContact CG2-CG 3.66Å; I40-A60 HydrophobicContact CG2-CB 3.82Å; I40-F62 HydrophobicContact CG2-CE1 4.24Å; I40-F62 HydrophobicContact CG2-CZ 3.95Å; I40-M73 HydrophobicContact CD1-CE 3.91Å; I40-M73 HydrophobicContact CD1-SD 3.66Å; I40-M73 HydrophobicContact CG2-SD 4Å; I40-Y86 HydrophobicContact CD1-CD1 3.75Å; I40-Y86 HydrophobicContact CD1-CE1 3.91Å
41G95.9Very high94.8Very high0 Ų057.8 Ų57.80%036%0.357CS..EExtended strand (participates in β ladder)trans158.6-179.6-174.800000111.9W28 W39 K51W28-G41 PolarHBondContact N-O 3.5Å; W39-G41 VanDerWaalsContact CE2-CA 3.5Å; W39-G41 VanDerWaalsContact CZ2-CA 3.4Å; G41-K51 CarbonylContact C-O 3.55Å; G41-K51 WeakPolarHBondContact CA-O 3.32Å
42E95.3Very high94.7Very high17 Ų1757.5 Ų57.58%0.07935%0.353CS..EExtended strand (participates in β ladder)trans-138.7155.3-178.965.4178.7164.200111.6W25 I26 E27 W39 T50 K51W25-E42 HydrophobicContact CD2-CG 4.38Å; W25-E42 VanDerWaalsContact CD2-OE2 3.25Å; W25-E42 HydrophobicContact CE3-CB 3.92Å; W25-E42 VanDerWaalsContact CE3-CD 3.47Å; W25-E42 HydrophobicContact CE3-CG 3.53Å; W25-E42 VanDerWaalsContact CE3-OE2 3.27Å; W25-E42 HydrophobicContact CZ3-CG 3.75Å; I26-E42 CarbonylContact O-C 3.6Å; I26-E42 WeakPolarHBondContact O-CA 3.3Å; E27-E42 WeakPolarHBondContact OE2-CB 3.34Å; W39-E42 HydrophobicContact CZ2-CB 4.06Å; W39-E42 HydrophobicContact CZ2-CG 3.89Å; E42-T50 CarbonylContact O-C 3.56Å; E42-T50 WeakPolarHBondContact O-CA 3.38Å; E42-K51 HydrophobicContact CG-CB 3.92Å; E42-K51 HydrophobicContact CG-CG 4.28Å; E42-K51 PolarHBondContact N-O 3.46Å; E42-K51 PolarHBondContact O-N 3.07Å; E42-K51 WeakPolarHBondContact OE1-CD 3.37Å; E42-K51 VanDerWaalsContact OE1-CE 3.3Å; E42-K51 WeakPolarHBondContact OE1-CE 3.42Å; E42-K51 IonicContact OE1-NZ 2.83Å; E42-K51 PolarHBondContact OE1-NZ 3.05Å
43N95.2Very high94.7Very high5 Ų556.6 Ų56.63%0.02735%0.353CS..EExtended strand (participates in β ladder)trans-138.6140.1169.975.3-86.9000112W25 I26 W28 P45 I49 T50 F62W25-N43 VanDerWaalsContact CE3-C 3.43Å; I26-N43 PolarHBondContact N-O 2.96Å; I26-N43 PolarHBondContact O-N 2.84Å; W28-N43 PolarHBondContact NE1-OD1 2.83Å; N43-P45 WeakPolarHBondContact O-CD 3.08Å; N43-I49 CarbonylContact C-O 3.57Å; N43-I49 WeakPolarHBondContact CA-O 3.35Å; N43-T50 HydrophobicContact CB-CG2 3.76Å; N43-F62 HydrophobicContact CB-CB 3.9Å; N43-F62 HydrophobicContact CB-CD2 4.29Å; N43-F62 HydrophobicContact CB-CG 4.42Å
44L94.9Very high94.9Very high25 Ų2557.4 Ų57.413%0.13135%0.347CS..EExtended strand (participates in β ladder)trans-99.1106.1173.1-177.756000108.9Y24 W25 G46 S47 G48 I49Y24-L44 WeakPolarHBondContact O-CD1 3.1Å; W25-L44 HydrophobicContact CD2-CB 3.88Å; W25-L44 HydrophobicContact CE3-CB 3.69Å; W25-L44 HydrophobicContact CH2-CB 3.82Å; W25-L44 HydrophobicContact CZ2-CB 4Å; W25-L44 HydrophobicContact CZ2-CD2 4.08Å; W25-L44 HydrophobicContact CZ3-CB 3.65Å; L44-G46 VanDerWaalsContact C-N 3.3Å; L44-G46 PolarHBondContact O-N 2.8Å; L44-S47 WeakPolarHBondContact CD2-OG 3.25Å; L44-S47 WeakPolarHBondContact CG-OG 3.37Å; L44-S47 PolarHBondContact O-N 2.78Å; L44-G48 WeakPolarHBondContact O-CA 3.13Å; L44-G48 PolarHBondContact O-N 3.08Å; L44-I49 PolarHBondContact N-O 2.61Å
45P95Very high94.8Very high15 Ų1560.8 Ų60.810%0.09734%0.337CS..THydrogen-bonded Turntrans-61.7-33.5-171.4-24.835.2000114.3F21 Y24 I26 N43 A64 T66F21-P45 HydrophobicContact CD1-CB 3.83Å; F21-P45 HydrophobicContact CD1-CG 3.98Å; F21-P45 HydrophobicContact CD2-CG 4.26Å; F21-P45 HydrophobicContact CE1-CB 3.39Å; F21-P45 HydrophobicContact CE1-CG 3.48Å; F21-P45 VanDerWaalsContact CE1-CG 3.48Å; F21-P45 HydrophobicContact CE2-CG 3.81Å; F21-P45 HydrophobicContact CG-CG 4.36Å; F21-P45 HydrophobicContact CZ-CB 3.84Å; F21-P45 HydrophobicContact CZ-CG 3.38Å; Y24-P45 WeakPolarHBondContact O-CD 3.47Å; I26-P45 HydrophobicContact CG1-CG 3.88Å; N43-P45 WeakPolarHBondContact O-CD 3.08Å; P45-A64 HydrophobicContact CB-CB 3.72Å; P45-A64 HydrophobicContact CG-CB 4.12Å; P45-T66 HydrophobicContact CB-CG2 4.01Å
46G93.8Very high94.9Very high52 Ų5255.6 Ų55.654%0.53631%0.312SS..THydrogen-bonded Turntrans-71.2-28.2-176.800000114.7S22 L44S22-G46 VanDerWaalsContact O-CA 3.23Å; S22-G46 WeakPolarHBondContact O-CA 3.41Å; S22-G46 PolarHBondContact O-N 3.46Å; L44-G46 VanDerWaalsContact C-N 3.3Å; L44-G46 PolarHBondContact O-N 2.8Å
47S93.3Very high94.8Very high69 Ų6958.7 Ų58.748%0.48331%0.311SS..THydrogen-bonded Turntrans-111.6-14179.762.70000113.6L44 I49L44-S47 WeakPolarHBondContact CD2-OG 3.25Å; L44-S47 WeakPolarHBondContact CG-OG 3.37Å; L44-S47 PolarHBondContact O-N 2.78Å; S47-I49 PolarHBondContact O-N 2.96Å; S47-I49 WeakPolarHBondContact OG-CD1 3.05Å; S47-I49 VanDerWaalsContact OG-CG1 3.29Å; S47-I49 WeakPolarHBondContact OG-CG1 3.14Å; S47-I49 PolarHBondContact OG-N 3.42Å
48G91.8Very high94.7Very high54 Ų5457.6 Ų57.656%0.55732%0.322SS*.THydrogen-bonded Turntrans72.77.5-17400000114L44 T50L44-G48 WeakPolarHBondContact O-CA 3.13Å; L44-G48 PolarHBondContact O-N 3.08Å; G48-T50 PolarHBondContact O-N 3.42Å
49I94.1Very high94.6Very high88 Ų8858 Ų5845%0.45132%0.323SS..EExtended strand (participates in β ladder)trans-65.4134.2176.8-60.8168.6000108.7W25 N43 L44 S47W25-I49 HydrophobicContact CH2-CB 3.94Å; W25-I49 HydrophobicContact CH2-CG2 3.63Å; W25-I49 HydrophobicContact CZ3-CB 4.44Å; W25-I49 HydrophobicContact CZ3-CG2 4.26Å; N43-I49 CarbonylContact C-O 3.57Å; N43-I49 WeakPolarHBondContact CA-O 3.35Å; L44-I49 PolarHBondContact N-O 2.61Å; S47-I49 PolarHBondContact O-N 2.96Å; S47-I49 WeakPolarHBondContact OG-CD1 3.05Å; S47-I49 VanDerWaalsContact OG-CG1 3.29Å; S47-I49 WeakPolarHBondContact OG-CG1 3.14Å; S47-I49 PolarHBondContact OG-N 3.42Å
50T95.2Very high94.7Very high55 Ų5554.1 Ų54.134%0.33731%0.309SS..EExtended strand (participates in β ladder)trans-126.9143.3177.352.50000109.8E42 N43 G48 F62E42-T50 CarbonylContact O-C 3.56Å; E42-T50 WeakPolarHBondContact O-CA 3.38Å; N43-T50 HydrophobicContact CB-CG2 3.76Å; G48-T50 PolarHBondContact O-N 3.42Å; T50-F62 HydrophobicContact CG2-CB 4.21Å; T50-F62 HydrophobicContact CG2-CD2 4.36Å
51K94.8Very high94.7Very high104 Ų10457.4 Ų57.445%0.45233%0.329SS..EExtended strand (participates in β ladder)trans-128.6145.2166.5-53-170.1-156.2132.30109.1W39 G41 E42W39-K51 HydrophobicContact CH2-CB 4.32Å; G41-K51 CarbonylContact C-O 3.55Å; G41-K51 WeakPolarHBondContact CA-O 3.32Å; E42-K51 HydrophobicContact CG-CB 3.92Å; E42-K51 HydrophobicContact CG-CG 4.28Å; E42-K51 PolarHBondContact N-O 3.46Å; E42-K51 PolarHBondContact O-N 3.07Å; E42-K51 WeakPolarHBondContact OE1-CD 3.37Å; E42-K51 VanDerWaalsContact OE1-CE 3.3Å; E42-K51 WeakPolarHBondContact OE1-CE 3.42Å; E42-K51 IonicContact OE1-NZ 2.83Å; E42-K51 PolarHBondContact OE1-NZ 3.05Å
52Y95.9Very high94.8Very high63 Ų6358 Ų5825%0.24733%0.332CS..EExtended strand (participates in β ladder)trans-122.8146.9-177.5-63.3-88.8000109.5A60 F62Y52-A60 VanDerWaalsContact CE1-O 3.29Å; Y52-A60 WeakPolarHBondContact CE1-O 3.39Å; Y52-F62 HydrophobicContact CD1-CD2 4.18Å; Y52-F62 AromaticContact CD1-CE2 3.56Å; Y52-F62 HydrophobicContact CD1-CE2 3.56Å; Y52-F62 AromaticContact CD1-CZ 3.98Å; Y52-F62 HydrophobicContact CD1-CZ 3.98Å; Y52-F62 AromaticContact CE1-CD2 3.54Å; Y52-F62 HydrophobicContact CE1-CD2 3.54Å; Y52-F62 HydrophobicContact CE1-CE1 4.48Å; Y52-F62 AromaticContact CE1-CE2 3.37Å; Y52-F62 HydrophobicContact CE1-CE2 3.37Å; Y52-F62 HydrophobicContact CE1-CG 4.18Å; Y52-F62 AromaticContact CE1-CZ 3.89Å; Y52-F62 HydrophobicContact CE1-CZ 3.89Å; Y52-F62 HydrophobicContact CG-CE2 4.38Å; Y52-F62 AromaticContact CZ-CD2 3.83Å
53N95.6Very high94.9Very high46 Ų4660.3 Ų60.325%0.24635%0.348CS..  trans-69.3132.3154.6-176.2-30.7000108.2W39 I40 K55 F56 K57W39-N53 HydrophobicContact CE3-CB 3.73Å; W39-N53 HydrophobicContact CZ3-CB 3.92Å; W39-N53 VanDerWaalsContact O-CB 3.3Å; W39-N53 WeakPolarHBondContact O-CB 2.99Å; W39-N53 PolarHBondContact O-ND2 2.82Å; I40-N53 WeakPolarHBondContact O-CB 3.15Å; I40-N53 PolarHBondContact O-N 3.17Å; N53-K55 PolarHBondContact O-N 2.9Å; N53-K55 PolarHBondContact OD1-N 3.14Å; N53-F56 HydrophobicContact CB-CD2 4Å; N53-F56 PolarHBondContact O-N 3.31Å; N53-K57 PolarHBondContact O-N 3.13Å; N53-K57 VanDerWaalsContact O-N 3.17Å
54E95Very high95Very high131 Ų13162.1 Ų62.161%0.61236%0.363SS*.THydrogen-bonded Turntrans-55-28.9-178.3-69.3-62.6143.300112.9F56 K57E54-F56 VanDerWaalsContact C-N 3.26Å; E54-F56 PolarHBondContact O-N 2.8Å; E54-K57 IonicContact OE1-NZ 2.7Å; E54-K57 PolarHBondContact OE1-NZ 2.85Å; E54-K57 WeakPolarHBondContact OE2-CD 3.43Å; E54-K57 IonicContact OE2-NZ 2.84Å; E54-K57 PolarHBondContact OE2-NZ 2.83Å; E54-K57 VanDerWaalsContact OE2-NZ 3.13Å
55K93Very high95Very high158 Ų15863.6 Ų63.669%0.68737%0.371SS*.THydrogen-bonded Turntrans-63.7-28175.2-66.9-174.1-177.6179.90114.3N53N53-K55 PolarHBondContact O-N 2.9Å; N53-K55 PolarHBondContact OD1-N 3.14Å
56F94.7Very high95Very high10 Ų1066.5 Ų66.54%0.04439%0.389CS..THydrogen-bonded Turntrans-109.1-4.4-174.3-64.6-85.6000112.8K30 I40 N53 E54 G58 K59 A60K30-F56 HydrophobicContact CD-CE1 4.06Å; K30-F56 HydrophobicContact CD-CZ 4.11Å; I40-F56 HydrophobicContact CB-CD2 4.3Å; I40-F56 HydrophobicContact CB-CG 4.26Å; I40-F56 HydrophobicContact CG1-CD1 4.36Å; I40-F56 HydrophobicContact CG1-CD2 4.42Å; I40-F56 HydrophobicContact CG1-CE1 4.24Å; I40-F56 HydrophobicContact CG1-CE2 4.28Å; I40-F56 HydrophobicContact CG1-CG 4.44Å; I40-F56 HydrophobicContact CG1-CZ 4.2Å; I40-F56 HydrophobicContact CG2-CB 3.65Å; I40-F56 HydrophobicContact CG2-CD1 3.93Å; I40-F56 HydrophobicContact CG2-CD2 4.18Å; I40-F56 HydrophobicContact CG2-CG 3.66Å; N53-F56 HydrophobicContact CB-CD2 4Å; N53-F56 PolarHBondContact O-N 3.31Å; E54-F56 VanDerWaalsContact C-N 3.26Å; E54-F56 PolarHBondContact O-N 2.8Å; F56-G58 PolarHBondContact O-N 3.2Å; F56-K59 PolarHBondContact O-N 2.84Å; F56-A60 HydrophobicContact CB-CB 4.42Å; F56-A60 PolarHBondContact O-N 2.93Å
57K93.3Very high95Very high121 Ų12169 Ų6953%0.52640%0.398SS..BIsolated β-bridgetrans-60.5126175.7-164.9175.6-171.5173.20109.8N53 E54 K59N53-K57 PolarHBondContact O-N 3.13Å; N53-K57 VanDerWaalsContact O-N 3.17Å; E54-K57 IonicContact OE1-NZ 2.7Å; E54-K57 PolarHBondContact OE1-NZ 2.85Å; E54-K57 WeakPolarHBondContact OE2-CD 3.43Å; E54-K57 IonicContact OE2-NZ 2.84Å; E54-K57 PolarHBondContact OE2-NZ 2.83Å; E54-K57 VanDerWaalsContact OE2-NZ 3.13Å; K57-K59 PolarHBondContact O-N 2.94Å
58G92.6Very high95.1Very high73 Ų7367.6 Ų67.675%0.75339%0.388SS*.THydrogen-bonded Turntrans81.9-9.2-174.700000115F56F56-G58 PolarHBondContact O-N 3.2Å
59K95.3Very high95.3Very high48 Ų4868 Ų6821%0.20938%0.378CS..THydrogen-bonded Turntrans-102.7-37.8172.7-172.7154.8-172.8169.30112.8F56 K57 L75 S76 D82F56-K59 PolarHBondContact O-N 2.84Å; K57-K59 PolarHBondContact O-N 2.94Å; K59-L75 WeakPolarHBondContact O-CA 3.33Å; K59-S76 PolarHBondContact O-N 2.82Å; K59-S76 VanDerWaalsContact O-N 3.07Å; K59-S76 PolarHBondContact O-OG 2.82Å; K59-D82 VanDerWaalsContact CE-CG 3.48Å; K59-D82 VanDerWaalsContact CE-OD1 3.3Å; K59-D82 WeakPolarHBondContact CE-OD1 3.29Å; K59-D82 WeakPolarHBondContact CE-OD2 3.31Å; K59-D82 IonicContact NZ-OD1 3.88Å; K59-D82 PolarHBondContact NZ-OD1 2.88Å; K59-D82 VanDerWaalsContact NZ-OD1 3.08Å; K59-D82 IonicContact NZ-OD2 2.85Å; K59-D82 PolarHBondContact NZ-OD2 2.7Å
60A97.3Very high95.5Very high3 Ų364.3 Ų64.33%0.02536%0.359CS..EExtended strand (participates in β ladder)trans-103.7140175.500000110.9I40 Y52 F56 F62 M73 Q74 L75I40-A60 HydrophobicContact CG2-CB 3.82Å; Y52-A60 VanDerWaalsContact CE1-O 3.29Å; Y52-A60 WeakPolarHBondContact CE1-O 3.39Å; F56-A60 HydrophobicContact CB-CB 4.42Å; F56-A60 PolarHBondContact O-N 2.93Å; A60-F62 HydrophobicContact CB-CE1 4.01Å; A60-F62 HydrophobicContact CB-CZ 4.32Å; A60-M73 HydrophobicContact CB-CG 4.32Å; A60-M73 HydrophobicContact CB-SD 4.32Å; A60-Q74 CarbonylContact C-O 3.44Å; A60-Q74 WeakPolarHBondContact CA-O 3.32Å; A60-L75 HydrophobicContact CB-CD2 3.88Å
61T97.7Very high95.6Very high68 Ų6861.7 Ų61.742%0.41734%0.343SS..EExtended strand (participates in β ladder)trans-126.6125.7170.8-60.40000109.1M73 Q74T61-M73 WeakPolarHBondContact O-CA 3.2Å; T61-Q74 PolarHBondContact N-O 2.85Å; T61-Q74 PolarHBondContact O-N 3.2Å
62F97.7Very high95.7Very high13 Ų1359.3 Ų59.36%0.05733%0.331CS..EExtended strand (participates in β ladder)trans-99.2136177.6-50.1-41.5000111.5W28 I40 N43 T50 Y52 A60 Y72 M73W28-F62 HydrophobicContact CB-CE1 4.02Å; W28-F62 HydrophobicContact CB-CZ 4.24Å; W28-F62 AromaticContact CD1-CD1 3.56Å; W28-F62 AromaticContact CD1-CE1 3.5Å; W28-F62 AromaticContact CD1-CZ 3.95Å; W28-F62 HydrophobicContact CG-CD1 4.17Å; W28-F62 AromaticContact CG-CE1 3.79Å; W28-F62 HydrophobicContact CG-CE1 3.79Å; W28-F62 HydrophobicContact CG-CZ 4.33Å; W28-F62 AromaticContact NE1-CD1 3.78Å; I40-F62 HydrophobicContact CG2-CE1 4.24Å; I40-F62 HydrophobicContact CG2-CZ 3.95Å; N43-F62 HydrophobicContact CB-CB 3.9Å; N43-F62 HydrophobicContact CB-CD2 4.29Å; N43-F62 HydrophobicContact CB-CG 4.42Å; T50-F62 HydrophobicContact CG2-CB 4.21Å; T50-F62 HydrophobicContact CG2-CD2 4.36Å; Y52-F62 HydrophobicContact CD1-CD2 4.18Å; Y52-F62 AromaticContact CD1-CE2 3.56Å; Y52-F62 HydrophobicContact CD1-CE2 3.56Å; Y52-F62 AromaticContact CD1-CZ 3.98Å; Y52-F62 HydrophobicContact CD1-CZ 3.98Å; Y52-F62 AromaticContact CE1-CD2 3.54Å; Y52-F62 HydrophobicContact CE1-CD2 3.54Å; Y52-F62 HydrophobicContact CE1-CE1 4.48Å; Y52-F62 AromaticContact CE1-CE2 3.37Å; Y52-F62 HydrophobicContact CE1-CE2 3.37Å; Y52-F62 HydrophobicContact CE1-CG 4.18Å; Y52-F62 AromaticContact CE1-CZ 3.89Å; Y52-F62 HydrophobicContact CE1-CZ 3.89Å; Y52-F62 HydrophobicContact CG-CE2 4.38Å; Y52-F62 AromaticContact CZ-CD2 3.83Å; A60-F62 HydrophobicContact CB-CE1 4.01Å; A60-F62 HydrophobicContact CB-CZ 4.32Å; F62-Y72 WeakPolarHBondContact CA-O 3.46Å; F62-M73 HydrophobicContact CD1-CB 3.95Å; F62-M73 HydrophobicContact CD1-CG 3.87Å; F62-M73 HydrophobicContact CE1-CB 4.15Å; F62-M73 HydrophobicContact CE1-CG 3.68Å; F62-M73 HydrophobicContact CE1-SD 3.77Å
63T97Very high95.8Very high66 Ų6656.3 Ų56.341%0.40532%0.32SS..EExtended strand (participates in β ladder)trans-137.7159.5172.655.90000109.5A71 Y72T63-A71 CarbonylContact O-C 3.58Å; T63-Y72 PolarHBondContact N-O 2.84Å; T63-Y72 PolarHBondContact O-N 2.85Å
64A97Very high95.9Very high42 Ų4258.3 Ų58.335%0.34733%0.328SS..EExtended strand (participates in β ladder)trans-144.2145.9176.700000111.3F21 P45 T70F21-A64 HydrophobicContact CE1-CB 4.16Å; F21-A64 HydrophobicContact CZ-CB 4.18Å; P45-A64 HydrophobicContact CB-CB 3.72Å; P45-A64 HydrophobicContact CG-CB 4.12Å; A64-T70 WeakPolarHBondContact CA-O 2.96Å
65D96Very high96Very high56 Ų5652.1 Ų52.130%0.29930%0.299SS..EExtended strand (participates in β ladder)trans-115.9106.2170.4174.28.4000108.2S67 S68 N69 T70 Y72D65-S67 VanDerWaalsContact C-N 3.28Å; D65-S67 PolarHBondContact O-N 2.82Å; D65-S67 WeakPolarHBondContact OD1-CB 3.31Å; D65-S67 PolarHBondContact OD1-N 2.83Å; D65-S67 PolarHBondContact OD1-OG 2.71Å; D65-S67 PolarHBondContact OD2-OG 3.33Å; D65-S68 WeakPolarHBondContact CB-OG 3.15Å; D65-S68 PolarHBondContact OD1-N 3.07Å; D65-S68 WeakPolarHBondContact OD2-CB 3.48Å; D65-S68 PolarHBondContact OD2-OG 2.85Å; D65-N69 WeakPolarHBondContact O-CA 3.18Å; D65-N69 PolarHBondContact O-N 2.88Å; D65-T70 PolarHBondContact N-O 2.95Å; D65-T70 PolarHBondContact O-N 3.32Å; D65-Y72 HydrophobicContact CB-CE2 4.21Å
66T94.8Very high96.2Very high77 Ų7746.3 Ų46.347%0.47228%0.278SS..THydrogen-bonded Turntrans-74-19.3-17952.40000112.6F21 P45 N69F21-T66 HydrophobicContact CD1-CG2 4.49Å; P45-T66 HydrophobicContact CB-CG2 4.01Å; T66-N69 PolarHBondContact O-OD1 2.94Å
67S93.8Very high96.2Very high104 Ų10449.7 Ų49.773%0.72730%0.303SS*.THydrogen-bonded Turntrans-72.9-36176.375.50000111.8D65D65-S67 VanDerWaalsContact C-N 3.28Å; D65-S67 PolarHBondContact O-N 2.82Å; D65-S67 WeakPolarHBondContact OD1-CB 3.31Å; D65-S67 PolarHBondContact OD1-N 2.83Å; D65-S67 PolarHBondContact OD1-OG 2.71Å; D65-S67 PolarHBondContact OD2-OG 3.33Å
68S95.4Very high96.3Very high39 Ų3944 Ų4427%0.27328%0.278SS..THydrogen-bonded Turntrans-100.12.5177.967.40000113.9D65 T70D65-S68 WeakPolarHBondContact CB-OG 3.15Å; D65-S68 PolarHBondContact OD1-N 3.07Å; D65-S68 WeakPolarHBondContact OD2-CB 3.48Å; D65-S68 PolarHBondContact OD2-OG 2.85Å; S68-T70 PolarHBondContact O-N 3.29Å; S68-T70 PolarHBondContact O-OG1 3.41Å; S68-T70 PolarHBondContact OG-OG1 3.38Å
69N95.8Very high96.5Very high64 Ų6443.1 Ų43.134%0.34226%0.258SS..THydrogen-bonded Turntrans50.941.1-174.4-63.8-40.7000113A16 F21 D65 T66A16-N69 HydrophobicContact CB-CB 4.4Å; A16-N69 PolarHBondContact N-O 3.11Å; F21-N69 HydrophobicContact CB-CB 3.85Å; F21-N69 WeakPolarHBondContact CB-OD1 2.97Å; F21-N69 HydrophobicContact CD1-CB 4.19Å; F21-N69 HydrophobicContact CG-CB 4.01Å; D65-N69 WeakPolarHBondContact O-CA 3.18Å; D65-N69 PolarHBondContact O-N 2.88Å; T66-N69 PolarHBondContact O-OD1 2.94Å
70T97.3Very high96.4Very high10 Ų1045 Ų456%0.06128%0.277CS..EExtended strand (participates in β ladder)trans-122.3123-174.7-53.20000111C14 K15 A64 D65 S68 Y72C14-T70 CarbonylContact O-C 3.51Å; C14-T70 WeakPolarHBondContact O-CA 3.28Å; K15-T70 HydrophobicContact CB-CG2 4.47Å; A64-T70 WeakPolarHBondContact CA-O 2.96Å; D65-T70 PolarHBondContact N-O 2.95Å; D65-T70 PolarHBondContact O-N 3.32Å; S68-T70 PolarHBondContact O-N 3.29Å; S68-T70 PolarHBondContact O-OG1 3.41Å; S68-T70 PolarHBondContact OG-OG1 3.38Å; T70-Y72 HydrophobicContact CG2-CD1 4.26Å; T70-Y72 HydrophobicContact CG2-CD2 4.48Å; T70-Y72 HydrophobicContact CG2-CE1 3.61Å; T70-Y72 HydrophobicContact CG2-CE2 3.84Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.5Å; T70-Y72 WeakPolarHBondContact O-CE2 3.41Å
71A97.3Very high96.2Very high0 Ų050.9 Ų50.90%030%0.304CS..EExtended strand (participates in β ladder)trans-91.6154.416800000109.9S13 C14 F21 I26 W28 T63S13-A71 CarbonylContact C-O 3.56Å; S13-A71 WeakPolarHBondContact CA-O 3.47Å; C14-A71 HydrophobicContact CB-CB 4.39Å; C14-A71 PolarHBondContact N-O 2.83Å; C14-A71 PolarHBondContact O-N 2.79Å; F21-A71 HydrophobicContact CE2-CB 4.1Å; F21-A71 HydrophobicContact CZ-CB 3.81Å; I26-A71 HydrophobicContact CB-CB 4.19Å; I26-A71 HydrophobicContact CG1-CB 4.08Å; I26-A71 HydrophobicContact CG2-CB 3.79Å; W28-A71 HydrophobicContact CZ2-CB 3.87Å; T63-A71 CarbonylContact O-C 3.58Å
72Y97.8Very high96.1Very high53 Ų5348 Ų4821%0.20829%0.286CS..EExtended strand (participates in β ladder)trans-137139.1177.2-52.4-89.4000110.8K11 I12 F62 T63 D65 T70K11-Y72 HydrophobicContact CD-CD1 4.33Å; K11-Y72 VanDerWaalsContact CE-CB 3.46Å; K11-Y72 HydrophobicContact CG-CD1 4.33Å; I12-Y72 CarbonylContact O-C 3.5Å; I12-Y72 WeakPolarHBondContact O-CA 3.36Å; F62-Y72 WeakPolarHBondContact CA-O 3.46Å; T63-Y72 PolarHBondContact N-O 2.84Å; T63-Y72 PolarHBondContact O-N 2.85Å; D65-Y72 HydrophobicContact CB-CE2 4.21Å; T70-Y72 HydrophobicContact CG2-CD1 4.26Å; T70-Y72 HydrophobicContact CG2-CD2 4.48Å; T70-Y72 HydrophobicContact CG2-CE1 3.61Å; T70-Y72 HydrophobicContact CG2-CE2 3.84Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.5Å; T70-Y72 WeakPolarHBondContact O-CE2 3.41Å
73M98Very high96.1Very high0 Ų048.9 Ų48.90%029%0.294CS..EExtended strand (participates in β ladder)trans-113.6122.3165.7175.8179.566.800108.7I12 W28 I40 A60 T61 F62 L75 Y86I12-M73 HydrophobicContact CD1-CE 3.78Å; I12-M73 PolarHBondContact N-O 2.79Å; I12-M73 PolarHBondContact O-N 2.02Å; W28-M73 HydrophobicContact CB-SD 4Å; W28-M73 HydrophobicContact CD2-CB 3.67Å; W28-M73 HydrophobicContact CD2-CG 4.49Å; W28-M73 HydrophobicContact CD2-SD 4.22Å; W28-M73 HydrophobicContact CE3-CB 3.77Å; W28-M73 HydrophobicContact CE3-CE 3.98Å; W28-M73 HydrophobicContact CE3-SD 4.22Å; W28-M73 HydrophobicContact CG-CB 4.26Å; W28-M73 HydrophobicContact CG-SD 4.14Å; W28-M73 HydrophobicContact CH2-CB 3.99Å; W28-M73 HydrophobicContact CZ2-CB 3.92Å; W28-M73 HydrophobicContact CZ3-CB 3.92Å; I40-M73 HydrophobicContact CD1-CE 3.91Å; I40-M73 HydrophobicContact CD1-SD 3.66Å; I40-M73 HydrophobicContact CG2-SD 4Å; A60-M73 HydrophobicContact CB-CG 4.32Å; A60-M73 HydrophobicContact CB-SD 4.32Å; T61-M73 WeakPolarHBondContact O-CA 3.2Å; F62-M73 HydrophobicContact CD1-CB 3.95Å; F62-M73 HydrophobicContact CD1-CG 3.87Å; F62-M73 HydrophobicContact CE1-CB 4.15Å; F62-M73 HydrophobicContact CE1-CG 3.68Å; F62-M73 HydrophobicContact CE1-SD 3.77Å; M73-L75 HydrophobicContact CE-CD1 3.92Å; M73-L75 HydrophobicContact CE-CD2 4.37Å; M73-L75 HydrophobicContact CE-CG 4.07Å; M73-L75 HydrophobicContact CG-CD2 4.43Å; M73-L75 HydrophobicContact CG-CG 4.34Å; M73-L75 HydrophobicContact SD-CD2 4.11Å; M73-L75 HydrophobicContact SD-CG 4.32Å; M73-Y86 HydrophobicContact CE-CD1 3.59Å; M73-Y86 HydrophobicContact CE-CE1 4.21Å; M73-Y86 HydrophobicContact CE-CG 4.18Å
74Q97.8Very high96.1Very high89 Ų8946 Ų4642%0.41628%0.277SS..EExtended strand (participates in β ladder)trans-98.2124.8169-176.1171.7-3.100109.2V10 A60 T61V10-Q74 CarbonylContact O-C 3.57Å; V10-Q74 WeakPolarHBondContact O-CA 3.48Å; A60-Q74 CarbonylContact C-O 3.44Å; A60-Q74 WeakPolarHBondContact CA-O 3.32Å; T61-Q74 PolarHBondContact N-O 2.85Å; T61-Q74 PolarHBondContact O-N 3.2Å
75L96.9Very high96.1Very high1 Ų146 Ų461%0.00527%0.272CS..EExtended strand (participates in β ladder)trans-104.4126.5170.6-65.9168.1000108.5S9 V10 I12 K59 A60 M73 L78 Y86S9-L75 CarbonylContact C-O 3.56Å; S9-L75 WeakPolarHBondContact CA-O 3.21Å; S9-L75 WeakPolarHBondContact CB-O 3.45Å; V10-L75 HydrophobicContact CG1-CB 3.91Å; V10-L75 HydrophobicContact CG1-CD1 4.17Å; V10-L75 HydrophobicContact CG1-CG 4.5Å; V10-L75 PolarHBondContact N-O 3Å; V10-L75 PolarHBondContact O-N 2.94Å; I12-L75 HydrophobicContact CD1-CD1 4.34Å; K59-L75 WeakPolarHBondContact O-CA 3.33Å; A60-L75 HydrophobicContact CB-CD2 3.88Å; M73-L75 HydrophobicContact CE-CD1 3.92Å; M73-L75 HydrophobicContact CE-CD2 4.37Å; M73-L75 HydrophobicContact CE-CG 4.07Å; M73-L75 HydrophobicContact CG-CD2 4.43Å; M73-L75 HydrophobicContact CG-CG 4.34Å; M73-L75 HydrophobicContact SD-CD2 4.11Å; M73-L75 HydrophobicContact SD-CG 4.32Å; L75-L78 HydrophobicContact CB-CD2 3.9Å; L75-L78 HydrophobicContact CD1-CD2 4.45Å; L75-Y86 HydrophobicContact CD1-CD1 4.1Å; L75-Y86 HydrophobicContact CD1-CE1 3.49Å; L75-Y86 VanDerWaalsContact CD1-CE1 3.49Å; L75-Y86 HydrophobicContact CD1-CE2 4.19Å
76S95.8Very high96.2Very high35 Ų3543.4 Ų43.425%0.24526%0.258CS..  trans-107.6158178.154.50000112.4S9 K59 L78S9-S76 WeakPolarHBondContact OG-CA 3.38Å; K59-S76 PolarHBondContact O-N 2.82Å; K59-S76 VanDerWaalsContact O-N 3.07Å; K59-S76 PolarHBondContact O-OG 2.82Å; S76-L78 PolarHBondContact O-N 3.15Å
77S95.7Very high96.4Very high81 Ų8141.8 Ų41.857%0.56624%0.244SC*.SBendtrans53.852.6174.4-550000112.2A8A8-S77 PolarHBondContact O-N 2.89Å
78L96.1Very high96.5Very high1 Ų137.5 Ų37.51%0.00521%0.214CC..  trans-59138-175.7-71.8174.4000112M4 P6 G7 A8 V10 L75 S76 D82 V109M4-L78 HydrophobicContact CB-CD1 3.93Å; M4-L78 HydrophobicContact CE-CD1 4.41Å; M4-L78 HydrophobicContact CG-CD1 4.05Å; P6-L78 CarbonylContact C-O 3.55Å; P6-L78 WeakPolarHBondContact CA-O 3.3Å; G7-L78 PolarHBondContact N-O 2.95Å; A8-L78 WeakPolarHBondContact O-CB 3.36Å; A8-L78 VanDerWaalsContact O-CG 3.31Å; A8-L78 WeakPolarHBondContact O-CG 3.2Å; A8-L78 PolarHBondContact O-N 2.87Å; V10-L78 HydrophobicContact CB-CD1 4.11Å; V10-L78 HydrophobicContact CG1-CD1 3.88Å; V10-L78 HydrophobicContact CG1-CD2 4.21Å; L75-L78 HydrophobicContact CB-CD2 3.9Å; L75-L78 HydrophobicContact CD1-CD2 4.45Å; S76-L78 PolarHBondContact O-N 3.15Å; L78-D82 WeakPolarHBondContact CA-OD2 3.24Å; L78-D82 HydrophobicContact CD2-CB 3.73Å; L78-V109 HydrophobicContact CB-CG1 4.26Å; L78-V109 HydrophobicContact CB-CG2 3.92Å; L78-V109 HydrophobicContact CD1-CG2 4.18Å; L78-V109 HydrophobicContact CD2-CG2 4.48Å; L78-V109 HydrophobicContact CG-CG2 4.43Å
79T95.5Very high96.4Very high56 Ų5635.9 Ų35.934%0.34420%0.203SC..  trans-120168173.265.40000109.9E81 D82 V109T79-E81 PolarHBondContact O-N 2.85Å; T79-E81 VanDerWaalsContact O-N 3.14Å; T79-D82 PolarHBondContact N-OD2 2.9Å; T79-D82 WeakPolarHBondContact O-CB 3.35Å; T79-D82 PolarHBondContact O-N 2.88Å; T79-D82 PolarHBondContact OG1-OD2 2.85Å; T79-V109 WeakPolarHBondContact O-CB 3.49Å; T79-V109 WeakPolarHBondContact O-CG2 3.23Å
80S94.3Very high96.3Very high86 Ų8634.5 Ų34.560%0.60119%0.193SC*.G310 helixtrans-54.8-32.4176.2510000112.7D82 S83S80-D82 PolarHBondContact O-N 3.19Å; S80-S83 VanDerWaalsContact O-CB 3.29Å; S80-S83 WeakPolarHBondContact O-CB 3.42Å; S80-S83 PolarHBondContact O-N 2.86Å; S80-S83 VanDerWaalsContact O-N 3.1Å; S80-S83 PolarHBondContact O-OG 2.84Å
81E92.9Very high95.9Very high128 Ų12834 Ų3460%0.59819%0.19SC*.G310 helixtrans-65.8-16.6176.4-60.5-174.1175.900114K30 T79 S83K30-E81 WeakPolarHBondContact CE-O 3.3Å; K30-E81 PolarHBondContact NZ-O 3.14Å; T79-E81 PolarHBondContact O-N 2.85Å; T79-E81 VanDerWaalsContact O-N 3.14Å; E81-S83 VanDerWaalsContact C-N 3.26Å
82D95.4Very high95Very high6 Ų639.5 Ų39.53%0.03221%0.212CC..G310 helixtrans-81.9-3.8174.4-59.5-45.4000113.4K30 K59 L78 T79 S80 A84 Y86 V109K30-D82 IonicContact NZ-OD1 3.46Å; K59-D82 VanDerWaalsContact CE-CG 3.48Å; K59-D82 VanDerWaalsContact CE-OD1 3.3Å; K59-D82 WeakPolarHBondContact CE-OD1 3.29Å; K59-D82 WeakPolarHBondContact CE-OD2 3.31Å; K59-D82 IonicContact NZ-OD1 3.88Å; K59-D82 PolarHBondContact NZ-OD1 2.88Å; K59-D82 VanDerWaalsContact NZ-OD1 3.08Å; K59-D82 IonicContact NZ-OD2 2.85Å; K59-D82 PolarHBondContact NZ-OD2 2.7Å; L78-D82 WeakPolarHBondContact CA-OD2 3.24Å; L78-D82 HydrophobicContact CD2-CB 3.73Å; T79-D82 PolarHBondContact N-OD2 2.9Å; T79-D82 WeakPolarHBondContact O-CB 3.35Å; T79-D82 PolarHBondContact O-N 2.88Å; T79-D82 PolarHBondContact OG1-OD2 2.85Å; S80-D82 PolarHBondContact O-N 3.19Å; D82-A84 PolarHBondContact O-N 3.46Å; D82-A84 VanDerWaalsContact O-N 3.11Å; D82-Y86 WeakPolarHBondContact O-CE2 3.48Å; D82-Y86 PolarHBondContact O-OH 3.43Å; D82-V109 HydrophobicContact CB-CG2 4.33Å
83S96.8Very high93.4Very high33 Ų3345.4 Ų45.423%0.23124%0.235CC..  trans-65.6110.9173.5-56.70000110.2S80 E81 V107 V109S80-S83 VanDerWaalsContact O-CB 3.29Å; S80-S83 WeakPolarHBondContact O-CB 3.42Å; S80-S83 PolarHBondContact O-N 2.86Å; S80-S83 VanDerWaalsContact O-N 3.1Å; S80-S83 PolarHBondContact O-OG 2.84Å; E81-S83 VanDerWaalsContact C-N 3.26Å; S83-V107 CarbonylContact C-O 3.59Å; S83-V107 VanDerWaalsContact CA-O 3.28Å; S83-V107 WeakPolarHBondContact CA-O 3.48Å; S83-V109 PolarHBondContact OG-N 3.17Å
84A97.3Very high91.8Very high6 Ų648.8 Ų48.85%0.0527%0.27CS..EExtended strand (participates in β ladder)trans-167.6170.2-171.500000111.2K30 Q31 R32 D82 Y86 V107K30-A84 HydrophobicContact CD-CB 4.15Å; K30-A84 HydrophobicContact CG-CB 3.5Å; K30-A84 VanDerWaalsContact CG-CB 3.5Å; Q31-A84 WeakPolarHBondContact O-CA 3.35Å; Q31-A84 VanDerWaalsContact O-CB 3.27Å; Q31-A84 WeakPolarHBondContact O-CB 3.29Å; R32-A84 HydrophobicContact CG-CB 4.3Å; D82-A84 PolarHBondContact O-N 3.46Å; D82-A84 VanDerWaalsContact O-N 3.11Å; A84-Y86 HydrophobicContact CB-CD2 4.41Å; A84-Y86 HydrophobicContact CB-CE2 3.85Å; A84-V107 PolarHBondContact N-O 3.25Å; A84-V107 PolarHBondContact O-N 2.82Å
85V98.1Very high90.1Very high40 Ų4052.5 Ų52.524%0.24228%0.281CS..EExtended strand (participates in β ladder)trans-92.1129.5160.5-171.30000108.4Q31 Y87Q31-V85 PolarHBondContact N-O 3.41Å; Q31-V85 PolarHBondContact O-N 2.75Å; V85-Y87 HydrophobicContact CB-CE2 3.87Å; V85-Y87 HydrophobicContact CG1-CD1 4.37Å; V85-Y87 HydrophobicContact CG1-CD2 4.35Å; V85-Y87 HydrophobicContact CG1-CE1 3.71Å; V85-Y87 HydrophobicContact CG1-CE2 3.69Å; V85-Y87 WeakPolarHBondContact CG1-OH 3.44Å
86Y97.9Very high88.6Confident2 Ų261.2 Ų61.21%0.00833%0.328CS..EExtended strand (participates in β ladder)trans-107.5124.9178.4-68.4-88.5000109.7I12 V29 K30 I40 M73 L75 D82 A84 G104 T105 V107I12-Y86 HydrophobicContact CD1-CD1 4.29Å; I12-Y86 HydrophobicContact CD1-CD2 3.85Å; I12-Y86 HydrophobicContact CD1-CG 3.63Å; V29-Y86 CarbonylContact O-C 3.54Å; V29-Y86 WeakPolarHBondContact O-CA 3.16Å; K30-Y86 HydrophobicContact CB-CD1 4.12Å; K30-Y86 HydrophobicContact CB-CE1 3.92Å; K30-Y86 HydrophobicContact CD-CE1 3.89Å; K30-Y86 WeakPolarHBondContact CE-OH 3.46Å; K30-Y86 HydrophobicContact CG-CD1 4.26Å; K30-Y86 HydrophobicContact CG-CE1 3.73Å; I40-Y86 HydrophobicContact CD1-CD1 3.75Å; I40-Y86 HydrophobicContact CD1-CE1 3.91Å; M73-Y86 HydrophobicContact CE-CD1 3.59Å; M73-Y86 HydrophobicContact CE-CE1 4.21Å; M73-Y86 HydrophobicContact CE-CG 4.18Å; L75-Y86 HydrophobicContact CD1-CD1 4.1Å; L75-Y86 HydrophobicContact CD1-CE1 3.49Å; L75-Y86 VanDerWaalsContact CD1-CE1 3.49Å; L75-Y86 HydrophobicContact CD1-CE2 4.19Å; D82-Y86 WeakPolarHBondContact O-CE2 3.48Å; D82-Y86 PolarHBondContact O-OH 3.43Å; A84-Y86 HydrophobicContact CB-CD2 4.41Å; A84-Y86 HydrophobicContact CB-CE2 3.85Å; Y86-G104 CarbonylContact O-C 3.44Å; Y86-G104 VanDerWaalsContact O-CA 3.25Å; Y86-G104 WeakPolarHBondContact O-CA 3.35Å; Y86-T105 PolarHBondContact N-O 3.42Å; Y86-T105 PolarHBondContact O-N 2.86Å; Y86-V107 HydrophobicContact CD2-CB 4.04Å; Y86-V107 HydrophobicContact CD2-CG2 3.82Å; Y86-V107 HydrophobicContact CE2-CB 3.82Å; Y86-V107 HydrophobicContact CE2-CG2 4.02Å
87Y97.5Very high87.6Confident43 Ų4361.4 Ų61.417%0.16933%0.332CS..EExtended strand (participates in β ladder)trans-110.5149.3179.8-55.5-86.2000109.9V29 Q31 L37 V85 W101V29-Y87 PolarHBondContact N-O 3.4Å; V29-Y87 PolarHBondContact O-N 2.83Å; Q31-Y87 HydrophobicContact CB-CD2 4.43Å; Q31-Y87 HydrophobicContact CB-CE2 3.72Å; Q31-Y87 PolarHBondContact OE1-OH 3.09Å; L37-Y87 HydrophobicContact CD2-CD2 4.42Å; L37-Y87 HydrophobicContact CD2-CE2 4.41Å; V85-Y87 HydrophobicContact CB-CE2 3.87Å; V85-Y87 HydrophobicContact CG1-CD1 4.37Å; V85-Y87 HydrophobicContact CG1-CD2 4.35Å; V85-Y87 HydrophobicContact CG1-CE1 3.71Å; V85-Y87 HydrophobicContact CG1-CE2 3.69Å; V85-Y87 WeakPolarHBondContact CG1-OH 3.44Å; Y87-W101 HydrophobicContact CG-CE3 4.23Å; Y87-W101 HydrophobicContact CG-CZ3 4.38Å
88C96.3Very high87.1Confident15 Ų1560.2 Ų60.210%0.10132%0.318CS..EExtended strand (participates in β ladder)trans-106.8148.4157.1640000109.4C14 I26 E27 W28 G102C14-C88 HydrophobicContact CB-CB 3.45Å; C14-C88 VanDerWaalsContact CB-CB 3.45Å; C14-C88 WeakPolarHBondContact CB-SG 3.5Å; C14-C88 WeakPolarHBondContact SG-CB 3.46Å; C14-C88 CovalentContact SG-SG 2.02Å; C14-C88 PolarHBondContact SG-SG 3.34Å; I26-C88 HydrophobicContact CG2-CB 4.25Å; E27-C88 CarbonylContact O-C 3.54Å; E27-C88 WeakPolarHBondContact O-CA 3.47Å; W28-C88 HydrophobicContact CE3-CB 4.08Å; W28-C88 HydrophobicContact CH2-CB 4.28Å; W28-C88 HydrophobicContact CZ3-CB 3.96Å; C88-G102 PolarHBondContact O-N 2.97Å
89A94.8Very high86.4Confident4 Ų464.1 Ų64.13%0.03334%0.338CS..EExtended strand (participates in β ladder)trans-135.6159.4171.500000111.3I26 E27 M98 Y100 W101I26-A89 WeakPolarHBondContact CA-O 3.13Å; E27-A89 HydrophobicContact CB-CB 4.06Å; E27-A89 PolarHBondContact N-O 3.35Å; E27-A89 PolarHBondContact O-N 2.86Å; A89-M98 HydrophobicContact CB-CB 3.93Å; A89-M98 HydrophobicContact CB-CG 4.2Å; A89-M98 HydrophobicContact CB-SD 3.98Å; A89-Y100 CarbonylContact C-O 3.5Å; A89-Y100 WeakPolarHBondContact CA-O 3.35Å; A89-Y100 WeakPolarHBondContact CB-O 3.29Å; A89-W101 HydrophobicContact CB-CD2 3.7Å; A89-W101 HydrophobicContact CB-CE3 4Å; A89-W101 HydrophobicContact CB-CG 4.05Å; A89-W101 HydrophobicContact CB-CZ2 4.27Å; A89-W101 HydrophobicContact CB-CZ3 4.4Å
90R92.9Very high86.1Confident35 Ų3568.5 Ų68.513%0.13235%0.35CS..EExtended strand (participates in β ladder)trans-92.1121.1173.3-171.2-164.276.9177.16.8109.7Y19 Y24 W25 D99 Y100Y19-R90 HydrophobicContact CE2-CG 4.03Å; Y24-R90 HydrophobicContact CD1-CG 3.87Å; Y24-R90 HydrophobicContact CG-CG 4.01Å; W25-R90 WeakPolarHBondContact O-CA 3.41Å; R90-D99 IonicContact CZ-OD2 3.3Å; R90-D99 IonicContact NH2-OD2 2.96Å; R90-D99 PolarHBondContact NH2-OD2 2.96Å; R90-D99 PolarHBondContact O-N 3.3Å; R90-Y100 PolarHBondContact N-O 3.05Å; R90-Y100 VanDerWaalsContact NH1-CE2 3.31Å; R90-Y100 VanDerWaalsContact NH2-CE2 3.25Å
91G88.1Confident86.1Confident1 Ų169.4 Ų69.41%0.0134%0.34CS..EExtended strand (participates in β ladder)trans-101.1152.6172.200000113W25W25-G91 PolarHBondContact N-O 3.38Å; W25-G91 PolarHBondContact O-N 3.23Å
92Y78.6Confident86.2Confident115 Ų11564.6 Ų64.645%0.45133%0.325SS..EExtended strand (participates in β ladder)trans-109.8140.7177.5-165.2-87.2000111.9Y24 G94 Y95Y24-Y92 HydrophobicContact CD1-CD2 4.22Å; Y24-Y92 AromaticContact CE1-CD2 3.71Å; Y24-Y92 HydrophobicContact CE1-CD2 3.71Å; Y24-Y92 HydrophobicContact CE1-CE2 4.04Å; Y92-G94 PolarHBondContact O-N 3.03Å; Y92-G94 VanDerWaalsContact O-N 3.15Å; Y92-Y95 AromaticContact CD1-CD2 3.68Å; Y92-Y95 HydrophobicContact CD1-CD2 3.68Å; Y92-Y95 HydrophobicContact CD1-CE2 4.17Å; Y92-Y95 HydrophobicContact CE1-CD2 4.26Å; Y92-Y95 HydrophobicContact CE1-CE2 4.29Å; Y92-Y95 PolarHBondContact O-N 3.05Å; Y92-Y95 VanDerWaalsContact O-O 3.04Å
93Y65.7Low86.2Confident176 Ų17673.2 Ų73.269%0.6937%0.365SS*.THydrogen-bonded Turntrans-64.7115.4179.4-166.5-87.3000111.5W25W25-Y93 AromaticContact NE1-CD2 3.69Å
94G63.8Low86.1Confident71 Ų7173 Ų7373%0.73237%0.368SS*.THydrogen-bonded Turntrans97.90.9176.900000115.6Y92Y92-G94 PolarHBondContact O-N 3.03Å; Y92-G94 VanDerWaalsContact O-N 3.15Å
95Y61.3Low86.1Confident167 Ų16775.1 Ų75.166%0.65538%0.38SS*.EExtended strand (participates in β ladder)trans-132.7131.8170.6-59.3-76.4000109.3Y92 A97Y92-Y95 AromaticContact CD1-CD2 3.68Å; Y92-Y95 HydrophobicContact CD1-CD2 3.68Å; Y92-Y95 HydrophobicContact CD1-CE2 4.17Å; Y92-Y95 HydrophobicContact CE1-CD2 4.26Å; Y92-Y95 HydrophobicContact CE1-CE2 4.29Å; Y92-Y95 PolarHBondContact O-N 3.05Å; Y92-Y95 VanDerWaalsContact O-O 3.04Å; Y95-A97 PolarHBondContact O-N 2.63Å
96D65.4Low86Confident185 Ų18575.3 Ų75.399%0.98938%0.383SS*.EExtended strand (participates in β ladder)trans-72.936.9173.4-61.6-44.2000112
97A74.6Confident86Confident39 Ų3975.2 Ų75.232%0.32238%0.383SS..EExtended strand (participates in β ladder)trans-105.1132.2-173.400000111.1Y95Y95-A97 PolarHBondContact O-N 2.63Å
98M84.9Confident85.9Confident56 Ų5675.9 Ų75.928%0.27639%0.392SS..EExtended strand (participates in β ladder)trans-107.896.4174.2-61.6-173.8-17300109.3E27 V29 A89 W101E27-M98 HydrophobicContact CB-CE 3.84Å; E27-M98 HydrophobicContact CB-SD 4.04Å; E27-M98 HydrophobicContact CG-CE 3.83Å; E27-M98 HydrophobicContact CG-CG 4.08Å; E27-M98 HydrophobicContact CG-SD 4.19Å; V29-M98 HydrophobicContact CG2-CE 4.16Å; V29-M98 HydrophobicContact CG2-SD 4.09Å; A89-M98 HydrophobicContact CB-CB 3.93Å; A89-M98 HydrophobicContact CB-CG 4.2Å; A89-M98 HydrophobicContact CB-SD 3.98Å; M98-W101 HydrophobicContact CB-CZ2 3.69Å; M98-W101 HydrophobicContact CG-CZ2 4.1Å; M98-W101 PolarHBondContact O-NE1 2.98Å; M98-W101 VanDerWaalsContact O-NE1 3.09Å; M98-W101 HydrophobicContact SD-CH2 3.5Å; M98-W101 WeakPolarHBondContact SD-CH2 3.42Å; M98-W101 HydrophobicContact SD-CZ2 3.26Å; M98-W101 WeakPolarHBondContact SD-CZ2 3.44Å; M98-W101 HydrophobicContact SD-CZ3 4.5Å
99D83.1Confident85.9Confident82 Ų8275.5 Ų75.544%0.43939%0.389SS..EExtended strand (participates in β ladder)trans-83-30.3-168.4-54.5-31.1000113.4R90R90-D99 IonicContact CZ-OD2 3.3Å; R90-D99 IonicContact NH2-OD2 2.96Å; R90-D99 PolarHBondContact NH2-OD2 2.96Å; R90-D99 PolarHBondContact O-N 3.3Å
100Y88.9Confident85.8Confident149 Ų14977.9 Ų77.958%0.58441%0.405SS*.EExtended strand (participates in β ladder)trans-133.9129-176-66.5-84.9000110.3A89 R90A89-Y100 CarbonylContact C-O 3.5Å; A89-Y100 WeakPolarHBondContact CA-O 3.35Å; A89-Y100 WeakPolarHBondContact CB-O 3.29Å; R90-Y100 PolarHBondContact N-O 3.05Å; R90-Y100 VanDerWaalsContact NH1-CE2 3.31Å; R90-Y100 VanDerWaalsContact NH2-CE2 3.25Å
101W93.7Very high85.3Confident104 Ų10483.7 Ų83.739%0.39445%0.451SS..EExtended strand (participates in β ladder)trans-116.3139.1-177.4-69.673.2000110.9V29 L37 Y87 A89 M98V29-W101 HydrophobicContact CB-CH2 4.21Å; V29-W101 HydrophobicContact CB-CZ3 3.9Å; V29-W101 HydrophobicContact CG1-CH2 4.17Å; V29-W101 HydrophobicContact CG1-CZ3 4.1Å; V29-W101 HydrophobicContact CG2-CH2 3.82Å; V29-W101 HydrophobicContact CG2-CZ3 3.9Å; L37-W101 HydrophobicContact CD1-CH2 3.92Å; L37-W101 HydrophobicContact CD1-CZ3 4.43Å; Y87-W101 HydrophobicContact CG-CE3 4.23Å; Y87-W101 HydrophobicContact CG-CZ3 4.38Å; A89-W101 HydrophobicContact CB-CD2 3.7Å; A89-W101 HydrophobicContact CB-CE3 4Å; A89-W101 HydrophobicContact CB-CG 4.05Å; A89-W101 HydrophobicContact CB-CZ2 4.27Å; A89-W101 HydrophobicContact CB-CZ3 4.4Å; M98-W101 HydrophobicContact CB-CZ2 3.69Å; M98-W101 HydrophobicContact CG-CZ2 4.1Å; M98-W101 PolarHBondContact O-NE1 2.98Å; M98-W101 VanDerWaalsContact O-NE1 3.09Å; M98-W101 HydrophobicContact SD-CH2 3.5Å; M98-W101 WeakPolarHBondContact SD-CH2 3.42Å; M98-W101 HydrophobicContact SD-CZ2 3.26Å; M98-W101 WeakPolarHBondContact SD-CZ2 3.44Å; M98-W101 HydrophobicContact SD-CZ3 4.5Å
102G94.4Very high85.1Confident28 Ų2887.8 Ų87.829%0.28947%0.473SS..  trans-68.3161.2165.800000111.3C88 G104C88-G102 PolarHBondContact O-N 2.97Å; G102-G104 PolarHBondContact O-N 3.49Å; G102-G104 VanDerWaalsContact O-N 3.14Å
103Q95.2Very high85.5Confident187 Ų18786.4 Ų86.487%0.87447%0.474SS*.  trans-66.2-14.2179.4-64.2-61.6-46.600113.9
104G95.9Very high86.6Confident27 Ų2781.4 Ų81.428%0.27846%0.462SS..  trans87.9149.2-179.200000113.5Y86 G102Y86-G104 CarbonylContact O-C 3.44Å; Y86-G104 VanDerWaalsContact O-CA 3.25Å; Y86-G104 WeakPolarHBondContact O-CA 3.35Å; G102-G104 PolarHBondContact O-N 3.49Å; G102-G104 VanDerWaalsContact O-N 3.14Å
105T96.9Very high87.9Confident52 Ų5282 Ų8232%0.31945%0.446SS..EExtended strand (participates in β ladder)trans-118116177.2-62.50000108.9I12 Y86 V107I12-T105 HydrophobicContact CG2-CG2 4.41Å; Y86-T105 PolarHBondContact N-O 3.42Å; Y86-T105 PolarHBondContact O-N 2.86Å; T105-V107 HydrophobicContact CG2-CG2 4.5Å
106S97.1Very high89.6Confident44 Ų4476.7 Ų76.731%0.30843%0.433SS..EExtended strand (participates in β ladder)trans-75.9123.7174.3-173.60000110.3A1 E2A1-S106 CarbonylContact C-O 3.48Å; A1-S106 WeakPolarHBondContact CA-O 3.38Å; E2-S106 PolarHBondContact N-O 2.97Å
107V96.6Very high91.2Very high0 Ų069.5 Ų69.50%040%0.396CS..EExtended strand (participates in β ladder)trans-115.7130.7170176.50000107.7V10 I12 S83 A84 Y86 T105 V109V10-V107 HydrophobicContact CG1-CG1 4.46Å; V10-V107 HydrophobicContact CG1-CG2 4.44Å; V10-V107 HydrophobicContact CG2-CG2 4.45Å; I12-V107 HydrophobicContact CD1-CG2 4.01Å; S83-V107 CarbonylContact C-O 3.59Å; S83-V107 VanDerWaalsContact CA-O 3.28Å; S83-V107 WeakPolarHBondContact CA-O 3.48Å; A84-V107 PolarHBondContact N-O 3.25Å; A84-V107 PolarHBondContact O-N 2.82Å; Y86-V107 HydrophobicContact CD2-CB 4.04Å; Y86-V107 HydrophobicContact CD2-CG2 3.82Å; Y86-V107 HydrophobicContact CE2-CB 3.82Å; Y86-V107 HydrophobicContact CE2-CG2 4.02Å; T105-V107 HydrophobicContact CG2-CG2 4.5Å; V107-V109 HydrophobicContact CG1-CG2 4.26Å
108T96.8Very high92.4Very high57 Ų5771.6 Ų71.635%0.3540%0.401SS..EExtended strand (participates in β ladder)trans-122.8126.2178.1-580000108.6E2 L3 M4E2-T108 PolarHBondContact O-N 3.43Å; L3-T108 WeakPolarHBondContact CA-O 3.49Å; L3-T108 HydrophobicContact CD1-CG2 3.91Å; M4-T108 PolarHBondContact N-O 2.62Å
109V95.7Very high93Very high7 Ų772.8 Ų72.84%0.04241%0.411CS..EExtended strand (participates in β ladder)trans-113.7111.3180-173.70000109M4 P6 L78 T79 D82 S83 V107M4-V109 HydrophobicContact CB-CG2 4.4Å; M4-V109 VanDerWaalsContact O-CA 3.3Å; M4-V109 WeakPolarHBondContact O-CA 3.34Å; P6-V109 HydrophobicContact CG-CG1 4.2Å; L78-V109 HydrophobicContact CB-CG1 4.26Å; L78-V109 HydrophobicContact CB-CG2 3.92Å; L78-V109 HydrophobicContact CD1-CG2 4.18Å; L78-V109 HydrophobicContact CD2-CG2 4.48Å; L78-V109 HydrophobicContact CG-CG2 4.43Å; T79-V109 WeakPolarHBondContact O-CB 3.49Å; T79-V109 WeakPolarHBondContact O-CG2 3.23Å; D82-V109 HydrophobicContact CB-CG2 4.33Å; S83-V109 PolarHBondContact OG-N 3.17Å; V107-V109 HydrophobicContact CG1-CG2 4.26Å
110S92.5Very high93.8Very high53 Ų5372.1 Ų72.137%0.37141%0.409SS..  trans-141.2150.9179.3680000111.7L3 M4L3-S110 WeakPolarHBondContact CD1-OG 3.36Å; M4-S110 PolarHBondContact O-N 2.93Å
111S81.8Confident94.2Very high157 Ų15765.1 Ų65.1100%1.09839%0.393SS*.  trans-74.10174.357.30000112.5

Retrieved 111 of 111 residues in 22.7 ms (Link to these results)

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