X5J5D2_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5D2, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 110 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
1E67Low92.4Very high222 Ų22278.8 Ų78.8100%1.03744%0.444SS*.  0142.70-167.4173.4165.100108.4
2P86.9Confident92.8Very high72 Ų7278.5 Ų78.547%0.46845%0.451SS..PPolyproline II helixtrans-60.9147.3176.4-18.130.7000111.2T107 S109P2-T107 CarbonylContact C-O 3.6Å; P2-T107 WeakPolarHBondContact CA-O 3.48Å; P2-T107 HydrophobicContact CB-CG2 4.47Å; P2-S109 WeakPolarHBondContact CB-OG 3.41Å
3V93.9Very high93.1Very high29 Ų2973.6 Ų73.618%0.17642%0.424CS..BIsolated β-bridgetrans-100.2138.2-178.1-171.80000108.5A7 V9 L77 V106 T107 V108 S109V3-A7 HydrophobicContact CG1-CB 3.69Å; V3-V9 HydrophobicContact CB-CG1 4.35Å; V3-V9 HydrophobicContact CG1-CG1 3.9Å; V3-V9 HydrophobicContact CG2-CG1 3.62Å; V3-L77 HydrophobicContact CB-CD1 4.26Å; V3-L77 HydrophobicContact CG1-CD1 3.77Å; V3-V106 HydrophobicContact CG2-CG1 4.45Å; V3-T107 PolarHBondContact N-O 3.44Å; V3-V108 CarbonylContact O-C 3.59Å; V3-V108 VanDerWaalsContact O-CA 3.25Å; V3-V108 WeakPolarHBondContact O-CA 3.14Å; V3-S109 PolarHBondContact O-N 2.96Å
4K94.6Very high93.3Very high151 Ų15179.6 Ų79.666%0.65744%0.443SS*.PPolyproline II helixtrans-70.5145.7177-63.6-173.8-178.9-177.10111A7K4-A7 VanDerWaalsContact O-CB 3.27Å; K4-A7 WeakPolarHBondContact O-CB 3.29Å; K4-A7 PolarHBondContact O-N 3.22Å
5P95.9Very high93.2Very high73 Ų7375.1 Ų75.147%0.47442%0.42SS..THydrogen-bonded Turntrans-52.8142.1169.3-2533.9000111.8A7 L77 V108 S109P5-A7 PolarHBondContact O-N 3.27Å; P5-L77 CarbonylContact C-O 3.59Å; P5-L77 WeakPolarHBondContact CA-O 3.43Å; P5-V108 HydrophobicContact CB-CG1 4.47Å; P5-V108 HydrophobicContact CG-CG1 4.17Å; P5-S109 WeakPolarHBondContact CD-O 3.07Å
6G94.6Very high93Very high53 Ų5376.8 Ų76.855%0.54644%0.438SS..THydrogen-bonded Turntrans82.3-14.9-177.100000114.9L77G6-L77 PolarHBondContact N-O 2.72Å
7A95.6Very high92.8Very high37 Ų3777.5 Ų77.531%0.30647%0.466SS..  trans-73.5170.6176.100000112V3 K4 P5 S76 L77V3-A7 HydrophobicContact CG1-CB 3.69Å; K4-A7 VanDerWaalsContact O-CB 3.27Å; K4-A7 WeakPolarHBondContact O-CB 3.29Å; K4-A7 PolarHBondContact O-N 3.22Å; P5-A7 PolarHBondContact O-N 3.27Å; A7-S76 PolarHBondContact O-N 3Å; A7-L77 WeakPolarHBondContact O-CB 3.28Å; A7-L77 WeakPolarHBondContact O-CG 3.18Å; A7-L77 PolarHBondContact O-N 3.48Å
8S96.4Very high92.5Very high63 Ų6376.3 Ų76.344%0.44145%0.453SS..  trans-118.7145.1177-57.30000110.1L74 S75S8-L74 CarbonylContact C-O 3.5Å; S8-L74 WeakPolarHBondContact CA-O 3.28Å; S8-L74 WeakPolarHBondContact CB-O 3.48Å; S8-S75 WeakPolarHBondContact OG-CA 3.18Å
9V96.6Very high92.5Very high25 Ų2576.9 Ų76.915%0.15246%0.457CS..EExtended strand (participates in β ladder)trans-124.9148.6173.1-64.50000110.9V3 Q73 L74 L77 V106V3-V9 HydrophobicContact CB-CG1 4.35Å; V3-V9 HydrophobicContact CG1-CG1 3.9Å; V3-V9 HydrophobicContact CG2-CG1 3.62Å; V9-Q73 CarbonylContact O-C 3.44Å; V9-Q73 VanDerWaalsContact O-CA 3.28Å; V9-Q73 WeakPolarHBondContact O-CA 3.47Å; V9-L74 HydrophobicContact CG2-CB 4.04Å; V9-L74 HydrophobicContact CG2-CD1 4.2Å; V9-L74 PolarHBondContact N-O 3.01Å; V9-L74 PolarHBondContact O-N 2.88Å; V9-L77 HydrophobicContact CB-CD1 4.36Å; V9-L77 HydrophobicContact CG1-CD1 3.78Å; V9-L77 HydrophobicContact CG2-CD1 3.9Å; V9-V106 HydrophobicContact CG2-CG1 4.44Å
10K97.5Very high92.5Very high125 Ų12573.4 Ų73.454%0.54344%0.436SS..EExtended strand (participates in β ladder)trans-115.3114.4172.5-171.3176.7-178.3-178.90109.1Y71K10-Y71 HydrophobicContact CD-CD1 4.28Å; K10-Y71 VanDerWaalsContact CE-CD1 3.42Å; K10-Y71 VanDerWaalsContact CE-CG 3.42Å; K10-Y71 HydrophobicContact CG-CD1 4.22Å
11L97.5Very high92.5Very high17 Ų1772.6 Ų72.69%0.08943%0.432CS..EExtended strand (participates in β ladder)trans-92.9145.6173.8-56.1-176.1000109.3W27 Y71 M72 Y85 T104 V106L11-W27 HydrophobicContact CB-CH2 4.09Å; L11-W27 HydrophobicContact CB-CZ3 3.96Å; L11-Y71 CarbonylContact O-C 3.51Å; L11-Y71 WeakPolarHBondContact O-CA 3.37Å; L11-M72 HydrophobicContact CD1-CE 3.67Å; L11-M72 PolarHBondContact N-O 2.03Å; L11-M72 PolarHBondContact O-N 3.24Å; L11-Y85 VanDerWaalsContact CD1-CB 3.47Å; L11-Y85 HydrophobicContact CD1-CD1 4.4Å; L11-Y85 HydrophobicContact CD1-CD2 4.19Å; L11-Y85 HydrophobicContact CD1-CG 3.77Å; L11-T104 HydrophobicContact CD2-CG2 4.03Å; L11-V106 HydrophobicContact CD1-CG2 4.18Å; L11-V106 HydrophobicContact CD2-CG2 3.92Å
12S97.2Very high93.7Very high75 Ų7565.6 Ų65.652%0.52441%0.407SS..EExtended strand (participates in β ladder)trans-121.9148.217863.30000111.1A70 Y71S12-A70 CarbonylContact C-O 3.53Å; S12-A70 WeakPolarHBondContact CA-O 3.37Å; S12-Y71 VanDerWaalsContact CB-CD1 3.49Å; S12-Y71 VanDerWaalsContact CB-CE1 3.42Å
13C96.5Very high93.8Very high15 Ų1565.1 Ų65.110%0.10140%0.396CS..EExtended strand (participates in β ladder)trans-136.3103.6173.9-178.50000108.5W27 T69 A70 C87C13-W27 HydrophobicContact CB-CH2 3.82Å; C13-W27 HydrophobicContact CB-CZ2 3.94Å; C13-T69 WeakPolarHBondContact O-CA 3.43Å; C13-A70 PolarHBondContact N-O 3.04Å; C13-A70 PolarHBondContact O-N 2.81Å; C13-C87 HydrophobicContact CB-CB 3.42Å; C13-C87 VanDerWaalsContact CB-CB 3.42Å; C13-C87 WeakPolarHBondContact CB-SG 3.39Å; C13-C87 WeakPolarHBondContact SG-CB 3.25Å; C13-C87 CovalentContact SG-SG 2.03Å; C13-C87 PolarHBondContact SG-SG 3.31Å
14K95.5Very high93.8Very high157 Ų15766.8 Ų66.868%0.68340%0.4SS*.EExtended strand (participates in β ladder)trans-88.7124-178.8-173.1174.1-176.7179.20110.1T69K14-T69 HydrophobicContact CB-CG2 4.48Å
15A92.1Very high93.8Very high12 Ų1259.8 Ų59.810%0.09937%0.369CS..  trans-75.5147.4174.600000111.3Y18 F20 S68A15-Y18 HydrophobicContact CB-CE1 3.89Å; A15-Y18 HydrophobicContact CB-CE2 4.1Å; A15-Y18 VanDerWaalsContact CB-CZ 3.48Å; A15-Y18 VanDerWaalsContact CB-OH 3.25Å; A15-Y18 WeakPolarHBondContact CB-OH 3.47Å; A15-F20 HydrophobicContact CB-CB 4.05Å; A15-F20 HydrophobicContact CB-CD2 3.38Å; A15-F20 HydrophobicContact CB-CE2 4.1Å; A15-F20 HydrophobicContact CB-CG 3.98Å; A15-S68 WeakPolarHBondContact CB-O 3.46Å; A15-S68 PolarHBondContact N-O 3.44Å
16S90.2Very high93.8Very high102 Ų10256.4 Ų56.471%0.71335%0.347SS*.  trans-148.3144.1174.459.30000110.3Y18S16-Y18 WeakPolarHBondContact O-CD1 3.42Å; S16-Y18 PolarHBondContact O-N 2.81Å
17G89.2Confident93.9Very high89 Ų8954.1 Ų54.192%0.91832%0.322SS*.SBendtrans77.113.4175.100000116.1
18Y88.4Confident94Very high57 Ų5752.5 Ų52.522%0.22431%0.308CS..SBendtrans-158.3165.3174.364.9-86000111.9A15 S16 F20 Y23 R89A15-Y18 HydrophobicContact CB-CE1 3.89Å; A15-Y18 HydrophobicContact CB-CE2 4.1Å; A15-Y18 VanDerWaalsContact CB-CZ 3.48Å; A15-Y18 VanDerWaalsContact CB-OH 3.25Å; A15-Y18 WeakPolarHBondContact CB-OH 3.47Å; S16-Y18 WeakPolarHBondContact O-CD1 3.42Å; S16-Y18 PolarHBondContact O-N 2.81Å; Y18-F20 PolarHBondContact O-N 2.97Å; Y18-F20 VanDerWaalsContact O-N 3.13Å; Y18-Y23 AromaticContact CD2-CD2 3.55Å; Y18-Y23 HydrophobicContact CD2-CD2 3.55Å; Y18-Y23 AromaticContact CD2-CE2 3.98Å; Y18-Y23 HydrophobicContact CD2-CE2 3.98Å; Y18-Y23 AromaticContact CE2-CD2 3.91Å; Y18-Y23 HydrophobicContact CE2-CD2 3.91Å; Y18-Y23 HydrophobicContact CG-CD2 4.45Å; Y18-R89 WeakPolarHBondContact OH-CD 3.29Å
19T92.1Very high94.1Very high87 Ų8749.6 Ų49.653%0.53429%0.287SS..  trans-68.8104.7171.9-54.30000110.2T21 S22T19-T21 PolarHBondContact O-N 3.03Å; T19-T21 VanDerWaalsContact O-N 3.15Å; T19-S22 WeakPolarHBondContact CB-OG 3.48Å; T19-S22 WeakPolarHBondContact CG2-OG 3.42Å; T19-S22 WeakPolarHBondContact O-CB 3.25Å; T19-S22 PolarHBondContact O-N 3.06Å
20F92.3Very high94.1Very high7 Ų751.5 Ų51.53%0.03130%0.295CS..G310 helixtrans-54.2-37.3-173.2176.9-126.1000113.8A15 Y18 S22 M25 P44 V63 A70A15-F20 HydrophobicContact CB-CB 4.05Å; A15-F20 HydrophobicContact CB-CD2 3.38Å; A15-F20 HydrophobicContact CB-CE2 4.1Å; A15-F20 HydrophobicContact CB-CG 3.98Å; Y18-F20 PolarHBondContact O-N 2.97Å; Y18-F20 VanDerWaalsContact O-N 3.13Å; F20-S22 PolarHBondContact O-N 3.43Å; F20-M25 HydrophobicContact CE2-CE 4.05Å; F20-P44 HydrophobicContact CD1-CB 3.87Å; F20-P44 HydrophobicContact CD1-CG 4.48Å; F20-P44 HydrophobicContact CD2-CG 4.27Å; F20-P44 HydrophobicContact CE1-CB 3.59Å; F20-P44 HydrophobicContact CE1-CG 4.12Å; F20-P44 HydrophobicContact CE2-CB 4.25Å; F20-P44 HydrophobicContact CE2-CG 3.88Å; F20-P44 HydrophobicContact CG-CB 4.35Å; F20-P44 HydrophobicContact CZ-CB 3.79Å; F20-P44 HydrophobicContact CZ-CG 3.8Å; F20-V63 HydrophobicContact CE1-CB 4.23Å; F20-V63 HydrophobicContact CE1-CG1 4.25Å; F20-V63 HydrophobicContact CZ-CB 4.42Å; F20-V63 HydrophobicContact CZ-CG1 4Å; F20-A70 HydrophobicContact CE2-CB 4.32Å; F20-A70 HydrophobicContact CZ-CB 3.96Å
21T93.3Very high94Very high57 Ų5748.1 Ų48.135%0.3528%0.279SS..G310 helixtrans-75.1-5.2-179.755.20000114.7T19 S45 K65T19-T21 PolarHBondContact O-N 3.03Å; T19-T21 VanDerWaalsContact O-N 3.15Å; T21-S45 WeakPolarHBondContact O-CB 3.44Å; T21-K65 HydrophobicContact CG2-CD 4.31Å
22S91.1Very high93.8Very high74 Ų7452.9 Ų52.952%0.51731%0.31SS..G310 helixtrans-88-6.9-179.5-57.60000114T19 F20T19-S22 WeakPolarHBondContact CB-OG 3.48Å; T19-S22 WeakPolarHBondContact CG2-OG 3.42Å; T19-S22 WeakPolarHBondContact O-CB 3.25Å; T19-S22 PolarHBondContact O-N 3.06Å; F20-S22 PolarHBondContact O-N 3.43Å
23Y90.2Very high93.6Very high62 Ų6253.8 Ų53.824%0.24333%0.332CS..SBendtrans-139.8138.4-173.8-59.4-80.3000112.2Y18 P44 R90Y18-Y23 AromaticContact CD2-CD2 3.55Å; Y18-Y23 HydrophobicContact CD2-CD2 3.55Å; Y18-Y23 AromaticContact CD2-CE2 3.98Å; Y18-Y23 HydrophobicContact CD2-CE2 3.98Å; Y18-Y23 AromaticContact CE2-CD2 3.91Å; Y18-Y23 HydrophobicContact CE2-CD2 3.91Å; Y18-Y23 HydrophobicContact CG-CD2 4.45Å; Y23-P44 WeakPolarHBondContact O-CD 3.5Å; Y23-P44 WeakPolarHBondContact O-CG 3.42Å; Y23-R90 WeakPolarHBondContact CD1-O 3.47Å
24W92.8Very high93.5Very high65 Ų6557.8 Ų57.825%0.24635%0.349CS..PPolyproline II helixtrans-65.8136.1172.1-71.547000110.2E41 D43 Y48 R89 R90W24-E41 HydrophobicContact CE3-CB 4.01Å; W24-E41 HydrophobicContact CE3-CG 3.48Å; W24-E41 VanDerWaalsContact CE3-CG 3.48Å; W24-E41 HydrophobicContact CZ3-CG 3.56Å; W24-E41 WeakPolarHBondContact CZ3-OE1 3.45Å; W24-D43 HydrophobicContact CD2-CB 3.98Å; W24-D43 HydrophobicContact CE3-CB 4.5Å; W24-D43 HydrophobicContact CG-CB 4.33Å; W24-D43 HydrophobicContact CZ2-CB 3.94Å; W24-D43 VanDerWaalsContact NE1-CG 3.35Å; W24-D43 PolarHBondContact NE1-OD2 3.18Å; W24-Y48 AromaticContact CH2-CD1 3.45Å; W24-Y48 HydrophobicContact CH2-CD1 3.45Å; W24-Y48 VanDerWaalsContact CH2-CD1 3.45Å; W24-Y48 AromaticContact CH2-CE1 3.77Å; W24-Y48 HydrophobicContact CH2-CE1 3.77Å; W24-Y48 HydrophobicContact CZ2-CD1 4.28Å; W24-Y48 AromaticContact CZ3-CD1 3.99Å; W24-Y48 HydrophobicContact CZ3-CD1 3.99Å; W24-Y48 HydrophobicContact CZ3-CE1 4.27Å; W24-R89 WeakPolarHBondContact O-CA 3.15Å; W24-R90 PolarHBondContact O-N 2.66Å
25M94.9Very high93.4Very high3 Ų354.1 Ų54.12%0.01535%0.348CS..EExtended strand (participates in β ladder)trans-99.1125.1173.4-173.162.167.400109.6F20 E41 I42 A70 C87 A88F20-M25 HydrophobicContact CE2-CE 4.05Å; M25-E41 CarbonylContact O-C 3.54Å; M25-E41 WeakPolarHBondContact O-CA 2.93Å; M25-I42 HydrophobicContact CB-CG2 3.99Å; M25-I42 PolarHBondContact N-O 3.24Å; M25-I42 PolarHBondContact O-N 2.81Å; M25-A70 HydrophobicContact CB-CB 4.15Å; M25-A70 HydrophobicContact CG-CB 3.67Å; M25-C87 HydrophobicContact SD-CB 3.8Å; M25-A88 VanDerWaalsContact SD-O 3.35Å
26Q95.8Very high93.6Very high3 Ų357.9 Ų57.91%0.01437%0.366CS..EExtended strand (participates in β ladder)trans-103.1146.5-179.6-51.2-69.6-48.400109.9E41 C87 A88 F97Q26-E41 PolarHBondContact NE2-OE2 2.92Å; Q26-E41 PolarHBondContact OE1-OE2 3.13Å; Q26-C87 CarbonylContact O-C 3.53Å; Q26-C87 VanDerWaalsContact O-CA 3.23Å; Q26-C87 WeakPolarHBondContact O-CA 3.06Å; Q26-A88 WeakPolarHBondContact CA-O 3.33Å; Q26-A88 HydrophobicContact CB-CB 4.36Å; Q26-A88 VanDerWaalsContact CB-O 3.29Å; Q26-A88 WeakPolarHBondContact CB-O 3.22Å; Q26-A88 PolarHBondContact N-O 2.81Å; Q26-A88 PolarHBondContact O-N 2.78Å; Q26-F97 HydrophobicContact CB-CD1 3.93Å; Q26-F97 HydrophobicContact CB-CE1 3.49Å; Q26-F97 VanDerWaalsContact CB-CE1 3.49Å; Q26-F97 HydrophobicContact CB-CZ 4.37Å; Q26-F97 HydrophobicContact CG-CD1 4.05Å; Q26-F97 HydrophobicContact CG-CE1 3.73Å; Q26-F97 HydrophobicContact CG-CZ 4.3Å
27W97.4Very high93.9Very high5 Ų554.7 Ų54.72%0.01934%0.34CS..EExtended strand (participates in β ladder)trans-120.8134.9172.4-69.791.2000110.7L11 C13 I39 G40 L61 A70 M72 Y86 C87L11-W27 HydrophobicContact CB-CH2 4.09Å; L11-W27 HydrophobicContact CB-CZ3 3.96Å; C13-W27 HydrophobicContact CB-CH2 3.82Å; C13-W27 HydrophobicContact CB-CZ2 3.94Å; W27-I39 HydrophobicContact CB-CB 4.16Å; W27-I39 HydrophobicContact CB-CD1 4.32Å; W27-I39 WeakPolarHBondContact O-CB 3.33Å; W27-I39 PolarHBondContact O-N 3.42Å; W27-G40 PolarHBondContact N-O 2.92Å; W27-L61 VanDerWaalsContact CD1-CD2 3.49Å; W27-L61 HydrophobicContact CG-CD2 4.01Å; W27-A70 HydrophobicContact CZ2-CB 4.29Å; W27-M72 HydrophobicContact CB-SD 3.94Å; W27-M72 HydrophobicContact CD2-CB 3.65Å; W27-M72 HydrophobicContact CD2-CE 4.46Å; W27-M72 HydrophobicContact CD2-CG 4.46Å; W27-M72 HydrophobicContact CD2-SD 4.15Å; W27-M72 HydrophobicContact CE3-CB 3.87Å; W27-M72 HydrophobicContact CE3-CE 3.9Å; W27-M72 HydrophobicContact CE3-SD 4.18Å; W27-M72 HydrophobicContact CG-CB 4.16Å; W27-M72 HydrophobicContact CG-SD 4.08Å; W27-M72 HydrophobicContact CH2-CB 4.08Å; W27-M72 HydrophobicContact CZ2-CB 3.89Å; W27-M72 HydrophobicContact CZ3-CB 4.08Å; W27-M72 HydrophobicContact CZ3-CE 4.39Å; W27-Y86 WeakPolarHBondContact CA-O 3.5Å; W27-C87 HydrophobicContact CD2-CB 4.4Å; W27-C87 HydrophobicContact CE3-CB 4.2Å; W27-C87 HydrophobicContact CH2-CB 4.27Å; W27-C87 HydrophobicContact CZ2-CB 4.43Å; W27-C87 HydrophobicContact CZ3-CB 4.14Å
28V97.6Very high94.3Very high3 Ų353.6 Ų53.62%0.01831%0.308CS..EExtended strand (participates in β ladder)trans-137.5138.5-173.3-175.50000109.7L36 E37 Y85 Y86 F97 W100V28-L36 HydrophobicContact CG1-CB 3.83Å; V28-L36 HydrophobicContact CG1-CD2 3.92Å; V28-L36 HydrophobicContact CG1-CG 4.36Å; V28-E37 CarbonylContact C-O 3.59Å; V28-E37 WeakPolarHBondContact CA-O 3.43Å; V28-E37 WeakPolarHBondContact CG1-O 3.41Å; V28-Y85 CarbonylContact O-C 3.46Å; V28-Y85 WeakPolarHBondContact O-CA 3.25Å; V28-Y86 PolarHBondContact N-O 3.04Å; V28-Y86 PolarHBondContact O-N 2.71Å; V28-F97 HydrophobicContact CG2-CD1 4.03Å; V28-F97 HydrophobicContact CG2-CE1 3.52Å; V28-F97 HydrophobicContact CG2-CZ 4.44Å; V28-W100 HydrophobicContact CB-CH2 4.09Å; V28-W100 HydrophobicContact CB-CZ3 3.85Å; V28-W100 HydrophobicContact CG1-CH2 4.07Å; V28-W100 HydrophobicContact CG1-CZ3 4.11Å; V28-W100 HydrophobicContact CG2-CH2 3.77Å; V28-W100 HydrophobicContact CG2-CZ3 3.89Å
29K97.1Very high94.7Very high1 Ų150.9 Ų50.90%0.00430%0.297CS..EExtended strand (participates in β ladder)trans-105.5141.1175.2-177.4-179.6-179.3-179.90109.9R31 E37 I39 F55 E80 D81 A83 Y85K29-R31 VanDerWaalsContact NZ-NH2 3.19Å; K29-E37 HydrophobicContact CB-CB 4.37Å; K29-E37 PolarHBondContact N-O 3.44Å; K29-E37 PolarHBondContact O-N 2.88Å; K29-I39 HydrophobicContact CB-CD1 4.01Å; K29-I39 HydrophobicContact CB-CG1 4.17Å; K29-F55 HydrophobicContact CB-CZ 4.5Å; K29-F55 HydrophobicContact CD-CE1 3.97Å; K29-F55 HydrophobicContact CD-CZ 4.01Å; K29-E80 PolarHBondContact NZ-O 2.88Å; K29-D81 IonicContact NZ-OD1 3.69Å; K29-D81 PolarHBondContact NZ-OD1 2.8Å; K29-A83 HydrophobicContact CD-CB 4.19Å; K29-A83 HydrophobicContact CG-CB 3.55Å; K29-Y85 HydrophobicContact CB-CD1 4.12Å; K29-Y85 HydrophobicContact CB-CE1 3.9Å; K29-Y85 HydrophobicContact CD-CE1 3.96Å; K29-Y85 WeakPolarHBondContact CE-OH 3.45Å; K29-Y85 HydrophobicContact CG-CD1 4.27Å; K29-Y85 HydrophobicContact CG-CE1 3.75Å
30Q97.4Very high94.9Very high65 Ų6546.8 Ų46.830%0.30427%0.272SS..EExtended strand (participates in β ladder)trans-133.2115.3170.2-166.3-178.725.600110.5L36 A83 V84 Y86Q30-L36 HydrophobicContact CB-CD2 3.79Å; Q30-L36 HydrophobicContact CG-CD2 3.87Å; Q30-A83 WeakPolarHBondContact O-CA 3.27Å; Q30-A83 VanDerWaalsContact O-CB 3.29Å; Q30-A83 WeakPolarHBondContact O-CB 3.28Å; Q30-V84 PolarHBondContact N-O 3.37Å; Q30-V84 PolarHBondContact O-N 2.86Å; Q30-Y86 HydrophobicContact CB-CD2 4.44Å; Q30-Y86 HydrophobicContact CB-CE2 3.72Å; Q30-Y86 PolarHBondContact OE1-OH 3.41Å
31R95.8Very high95.1Very high55 Ų5547.2 Ų47.221%0.20827%0.274CS..  trans-81.7151.4168.9-59.5-165.2-170.586.1-0.2110.1K29 G33 Q34 E37 E80 A83K29-R31 VanDerWaalsContact NZ-NH2 3.19Å; R31-G33 PolarHBondContact O-N 2.83Å; R31-Q34 HydrophobicContact CB-CB 4Å; R31-Q34 HydrophobicContact CB-CG 3.98Å; R31-Q34 PolarHBondContact O-N 2.87Å; R31-E37 IonicContact CZ-OE1 3.82Å; R31-E37 IonicContact NH1-OE1 3.37Å; R31-E37 PolarHBondContact NH1-OE1 3.01Å; R31-E37 IonicContact NH2-OE1 2.71Å; R31-E80 PolarHBondContact NE-O 2.86Å; R31-E80 PolarHBondContact NH2-O 2.93Å; R31-A83 HydrophobicContact CG-CB 4.26Å
32P92.7Very high95.2Very high116 Ų11644.6 Ų44.675%0.75326%0.258SS*.THydrogen-bonded Turntrans-52.5125.8173.5-25.734.7000111.3Q34P32-Q34 PolarHBondContact O-N 2.91Å
33G93.4Very high95.4Very high94 Ų9442 Ų4297%0.96924%0.238SC*.THydrogen-bonded Turntrans71.66.8-179.900000115.9R31R31-G33 PolarHBondContact O-N 2.83Å
34Q94.4Very high95.7Very high99 Ų9939 Ų3946%0.46323%0.227SC..SBendtrans-112.3161.4177.9-60.2-169.8-5.100112.4R31 P32R31-Q34 HydrophobicContact CB-CB 4Å; R31-Q34 HydrophobicContact CB-CG 3.98Å; R31-Q34 PolarHBondContact O-N 2.87Å; P32-Q34 PolarHBondContact O-N 2.91Å
35A94.1Very high95.7Very high81 Ų8138.5 Ų38.567%0.66923%0.233SC*.  trans-64.8163.3173.300000112
36L95.6Very high95.8Very high91 Ų9143.2 Ų43.248%0.47626%0.258SS..EExtended strand (participates in β ladder)trans-68.1130173.2-65.9173.3000110.4V28 Q30 Y86 W100V28-L36 HydrophobicContact CG1-CB 3.83Å; V28-L36 HydrophobicContact CG1-CD2 3.92Å; V28-L36 HydrophobicContact CG1-CG 4.36Å; Q30-L36 HydrophobicContact CB-CD2 3.79Å; Q30-L36 HydrophobicContact CG-CD2 3.87Å; L36-Y86 HydrophobicContact CD2-CE2 4.47Å; L36-W100 HydrophobicContact CD1-CH2 3.94Å; L36-W100 HydrophobicContact CD1-CZ2 4.4Å
37E96.5Very high95.8Very high34 Ų3445.9 Ų45.916%0.15928%0.277CS..EExtended strand (participates in β ladder)trans-110.1115.2175.2-65.4-169.9-88.700109.8V28 K29 R31 I39 K54 F55V28-E37 CarbonylContact C-O 3.59Å; V28-E37 WeakPolarHBondContact CA-O 3.43Å; V28-E37 WeakPolarHBondContact CG1-O 3.41Å; K29-E37 HydrophobicContact CB-CB 4.37Å; K29-E37 PolarHBondContact N-O 3.44Å; K29-E37 PolarHBondContact O-N 2.88Å; R31-E37 IonicContact CZ-OE1 3.82Å; R31-E37 IonicContact NH1-OE1 3.37Å; R31-E37 PolarHBondContact NH1-OE1 3.01Å; R31-E37 IonicContact NH2-OE1 2.71Å; E37-I39 PolarHBondContact O-N 2.93Å; E37-K54 IonicContact OE2-NZ 3.48Å; E37-F55 HydrophobicContact CB-CE2 4.42Å; E37-F55 HydrophobicContact CB-CZ 4.4Å
38W96.6Very high95.7Very high67 Ų6751.9 Ų51.925%0.25430%0.301SS..EExtended strand (participates in β ladder)trans-70.5128.1174.2-179.273.9000111G40 E41 N52 F97W38-G40 VanDerWaalsContact CZ2-CA 3.42Å; W38-G40 PolarHBondContact NE1-O 2.82Å; W38-E41 HydrophobicContact CH2-CG 4.5Å; W38-E41 HydrophobicContact CZ2-CB 4.01Å; W38-E41 HydrophobicContact CZ2-CG 3.77Å; W38-N52 HydrophobicContact CE3-CB 3.71Å; W38-N52 HydrophobicContact CZ3-CB 3.9Å; W38-N52 VanDerWaalsContact CZ3-N 3.3Å; W38-N52 VanDerWaalsContact O-CB 3.23Å; W38-N52 WeakPolarHBondContact O-CB 3.48Å; W38-N52 PolarHBondContact O-ND2 2.84Å; W38-F97 AromaticContact CD1-CE1 3.79Å; W38-F97 AromaticContact CD1-CZ 3.47Å; W38-F97 VanDerWaalsContact CD1-CZ 3.47Å; W38-F97 HydrophobicContact CG-CZ 4.34Å; W38-F97 AromaticContact NE1-CZ 3.96Å
39I97.4Very high95.7Very high0 Ų053.9 Ų53.90%031%0.313CS..EExtended strand (participates in β ladder)trans-91.5-48.5-178.5-61.5174.3000110.3W27 K29 E37 N52 F55 A59 M72 Y85W27-I39 HydrophobicContact CB-CB 4.16Å; W27-I39 HydrophobicContact CB-CD1 4.32Å; W27-I39 WeakPolarHBondContact O-CB 3.33Å; W27-I39 PolarHBondContact O-N 3.42Å; K29-I39 HydrophobicContact CB-CD1 4.01Å; K29-I39 HydrophobicContact CB-CG1 4.17Å; E37-I39 PolarHBondContact O-N 2.93Å; I39-N52 WeakPolarHBondContact O-CB 3.44Å; I39-N52 PolarHBondContact O-N 3.14Å; I39-F55 HydrophobicContact CB-CD2 4.3Å; I39-F55 HydrophobicContact CB-CG 4.24Å; I39-F55 HydrophobicContact CG1-CD1 4.16Å; I39-F55 HydrophobicContact CG1-CD2 4.23Å; I39-F55 HydrophobicContact CG1-CE1 4.11Å; I39-F55 HydrophobicContact CG1-CE2 4.16Å; I39-F55 HydrophobicContact CG1-CG 4.22Å; I39-F55 HydrophobicContact CG1-CZ 4.1Å; I39-F55 HydrophobicContact CG2-CB 3.77Å; I39-F55 HydrophobicContact CG2-CD1 4.17Å; I39-F55 HydrophobicContact CG2-CD2 4.37Å; I39-F55 HydrophobicContact CG2-CG 3.86Å; I39-A59 HydrophobicContact CG2-CB 3.72Å; I39-M72 HydrophobicContact CD1-CE 3.88Å; I39-M72 HydrophobicContact CD1-SD 3.56Å; I39-M72 VanDerWaalsContact CD1-SD 3.56Å; I39-M72 HydrophobicContact CG2-SD 3.92Å; I39-Y85 HydrophobicContact CD1-CD1 3.73Å; I39-Y85 HydrophobicContact CD1-CE1 3.8Å
40G96.7Very high95.7Very high0 Ų056.9 Ų56.90%033%0.329CS..EExtended strand (participates in β ladder)trans166.3179.2-171.100000111.9W27 W38 N50W27-G40 PolarHBondContact N-O 2.92Å; W38-G40 VanDerWaalsContact CZ2-CA 3.42Å; W38-G40 PolarHBondContact NE1-O 2.82Å; G40-N50 CarbonylContact C-O 3.57Å; G40-N50 WeakPolarHBondContact CA-O 3.39Å
41E95.9Very high95.7Very high16 Ų1655.9 Ų55.98%0.07532%0.323CS..EExtended strand (participates in β ladder)trans-142.5155-178.463.7-171.7162.300111.3W24 M25 Q26 W38 T49 N50 W96W24-E41 HydrophobicContact CE3-CB 4.01Å; W24-E41 HydrophobicContact CE3-CG 3.48Å; W24-E41 VanDerWaalsContact CE3-CG 3.48Å; W24-E41 HydrophobicContact CZ3-CG 3.56Å; W24-E41 WeakPolarHBondContact CZ3-OE1 3.45Å; M25-E41 CarbonylContact O-C 3.54Å; M25-E41 WeakPolarHBondContact O-CA 2.93Å; Q26-E41 PolarHBondContact NE2-OE2 2.92Å; Q26-E41 PolarHBondContact OE1-OE2 3.13Å; W38-E41 HydrophobicContact CH2-CG 4.5Å; W38-E41 HydrophobicContact CZ2-CB 4.01Å; W38-E41 HydrophobicContact CZ2-CG 3.77Å; E41-T49 WeakPolarHBondContact O-CA 3.23Å; E41-N50 HydrophobicContact CG-CB 3.79Å; E41-N50 PolarHBondContact N-O 3.13Å; E41-N50 PolarHBondContact O-N 3.25Å; E41-N50 PolarHBondContact OE1-ND2 2.82Å; E41-W96 WeakPolarHBondContact OE2-CZ3 3.48Å
42I96.4Very high95.7Very high2 Ų255.5 Ų55.51%0.0133%0.325CS..EExtended strand (participates in β ladder)trans-135131.8175-174.5158.8000109.6M25 P44 Y48 T49 L61 V63M25-I42 HydrophobicContact CB-CG2 3.99Å; M25-I42 PolarHBondContact N-O 3.24Å; M25-I42 PolarHBondContact O-N 2.81Å; I42-P44 WeakPolarHBondContact O-CD 3.23Å; I42-Y48 CarbonylContact C-O 3.57Å; I42-Y48 VanDerWaalsContact CA-O 3.29Å; I42-Y48 WeakPolarHBondContact CA-O 3.36Å; I42-T49 HydrophobicContact CB-CG2 3.94Å; I42-T49 HydrophobicContact CD1-CG2 3.59Å; I42-T49 HydrophobicContact CG1-CG2 3.72Å; I42-L61 HydrophobicContact CB-CB 4.15Å; I42-L61 HydrophobicContact CB-CD1 4.39Å; I42-L61 HydrophobicContact CD1-CB 4.13Å; I42-L61 HydrophobicContact CG2-CB 4.42Å; I42-V63 HydrophobicContact CD1-CB 4.47Å; I42-V63 HydrophobicContact CD1-CG1 3.76Å; I42-V63 HydrophobicContact CD1-CG2 4.28Å; I42-V63 HydrophobicContact CG1-CG1 3.94Å; I42-V63 HydrophobicContact CG2-CG1 3.94Å
43D95.3Very high95.8Very high20 Ų2056.8 Ų56.811%0.10732%0.321CS..  trans-83.2114.3167.8-169.6-29.2000108.6W24 S45 D46 S47 Y48W24-D43 HydrophobicContact CD2-CB 3.98Å; W24-D43 HydrophobicContact CE3-CB 4.5Å; W24-D43 HydrophobicContact CG-CB 4.33Å; W24-D43 HydrophobicContact CZ2-CB 3.94Å; W24-D43 VanDerWaalsContact NE1-CG 3.35Å; W24-D43 PolarHBondContact NE1-OD2 3.18Å; D43-S45 PolarHBondContact O-N 3.17Å; D43-S45 WeakPolarHBondContact OD1-CB 3.41Å; D43-S45 PolarHBondContact OD1-N 3.47Å; D43-S45 PolarHBondContact OD1-OG 2.9Å; D43-S45 PolarHBondContact OD2-OG 2.61Å; D43-D46 WeakPolarHBondContact CB-OD1 3.08Å; D43-S47 WeakPolarHBondContact O-CA 3.27Å; D43-S47 PolarHBondContact O-N 3.34Å; D43-Y48 PolarHBondContact N-O 2.96Å
44P95.1Very high95.8Very high0 Ų059.7 Ų59.70%031%0.307CS..THydrogen-bonded Turntrans-70.3-11-179.8-15.431.1000113.8F20 Y23 I42 V63 K65F20-P44 HydrophobicContact CD1-CB 3.87Å; F20-P44 HydrophobicContact CD1-CG 4.48Å; F20-P44 HydrophobicContact CD2-CG 4.27Å; F20-P44 HydrophobicContact CE1-CB 3.59Å; F20-P44 HydrophobicContact CE1-CG 4.12Å; F20-P44 HydrophobicContact CE2-CB 4.25Å; F20-P44 HydrophobicContact CE2-CG 3.88Å; F20-P44 HydrophobicContact CG-CB 4.35Å; F20-P44 HydrophobicContact CZ-CB 3.79Å; F20-P44 HydrophobicContact CZ-CG 3.8Å; Y23-P44 WeakPolarHBondContact O-CD 3.5Å; Y23-P44 WeakPolarHBondContact O-CG 3.42Å; I42-P44 WeakPolarHBondContact O-CD 3.23Å; P44-V63 HydrophobicContact CB-CB 4.47Å; P44-V63 HydrophobicContact CB-CG1 4.01Å; P44-V63 HydrophobicContact CG-CG1 4.27Å; P44-K65 WeakPolarHBondContact O-CE 3.3Å
45S94.6Very high95.8Very high53 Ų5355.4 Ų55.437%0.37129%0.287SS..THydrogen-bonded Turntrans-73.4-44.6179.470.90000112.8T21 D43 K65T21-S45 WeakPolarHBondContact O-CB 3.44Å; D43-S45 PolarHBondContact O-N 3.17Å; D43-S45 WeakPolarHBondContact OD1-CB 3.41Å; D43-S45 PolarHBondContact OD1-N 3.47Å; D43-S45 PolarHBondContact OD1-OG 2.9Å; D43-S45 PolarHBondContact OD2-OG 2.61Å; S45-K65 PolarHBondContact O-NZ 2.82Å
46D95.6Very high95.7Very high102 Ų10258.1 Ų58.155%0.54528%0.283SS..THydrogen-bonded Turntrans-124.81-176.565.93000113.5D43 Y48D43-D46 WeakPolarHBondContact CB-OD1 3.08Å; D46-Y48 PolarHBondContact O-N 2.78Å; D46-Y48 WeakPolarHBondContact OD1-CB 3.35Å; D46-Y48 PolarHBondContact OD1-N 2.91Å
47S95.6Very high95.6Very high59 Ų5957.4 Ų57.441%0.41330%0.298SS..  trans63.919-176.6-50.70000113.8D43 T49D43-S47 WeakPolarHBondContact O-CA 3.27Å; D43-S47 PolarHBondContact O-N 3.34Å; S47-T49 PolarHBondContact O-N 2.94Å
48Y96.6Very high95.5Very high131 Ų13158.2 Ų58.251%0.51430%0.301SS..  trans-61.6136.8172.7-179.3-95.3000110.2W24 I42 D43 D46 N50W24-Y48 AromaticContact CH2-CD1 3.45Å; W24-Y48 HydrophobicContact CH2-CD1 3.45Å; W24-Y48 VanDerWaalsContact CH2-CD1 3.45Å; W24-Y48 AromaticContact CH2-CE1 3.77Å; W24-Y48 HydrophobicContact CH2-CE1 3.77Å; W24-Y48 HydrophobicContact CZ2-CD1 4.28Å; W24-Y48 AromaticContact CZ3-CD1 3.99Å; W24-Y48 HydrophobicContact CZ3-CD1 3.99Å; W24-Y48 HydrophobicContact CZ3-CE1 4.27Å; I42-Y48 CarbonylContact C-O 3.57Å; I42-Y48 VanDerWaalsContact CA-O 3.29Å; I42-Y48 WeakPolarHBondContact CA-O 3.36Å; D43-Y48 PolarHBondContact N-O 2.96Å; D46-Y48 PolarHBondContact O-N 2.78Å; D46-Y48 WeakPolarHBondContact OD1-CB 3.35Å; D46-Y48 PolarHBondContact OD1-N 2.91Å; Y48-N50 HydrophobicContact CE1-CB 4.22Å
49T97.2Very high95.6Very high46 Ų4655.1 Ų55.128%0.28229%0.29SS..EExtended strand (participates in β ladder)trans-125.6141.9-178.651.70000111.4E41 I42 S47 Y51 L61E41-T49 WeakPolarHBondContact O-CA 3.23Å; I42-T49 HydrophobicContact CB-CG2 3.94Å; I42-T49 HydrophobicContact CD1-CG2 3.59Å; I42-T49 HydrophobicContact CG1-CG2 3.72Å; S47-T49 PolarHBondContact O-N 2.94Å; T49-Y51 HydrophobicContact CG2-CE2 4.42Å; T49-Y51 WeakPolarHBondContact OG1-CE2 3.39Å; T49-L61 HydrophobicContact CG2-CB 3.99Å
50N96Very high95.6Very high64 Ų6458.2 Ų58.234%0.34231%0.309SS..EExtended strand (participates in β ladder)trans-131.1142.1172.1-178.727.1000108.9G40 E41 Y48G40-N50 CarbonylContact C-O 3.57Å; G40-N50 WeakPolarHBondContact CA-O 3.39Å; E41-N50 HydrophobicContact CG-CB 3.79Å; E41-N50 PolarHBondContact N-O 3.13Å; E41-N50 PolarHBondContact O-N 3.25Å; E41-N50 PolarHBondContact OE1-ND2 2.82Å; Y48-N50 HydrophobicContact CE1-CB 4.22Å
51Y97.3Very high95.7Very high44 Ų4458.6 Ų58.617%0.17331%0.311CS..EExtended strand (participates in β ladder)trans-131.7147.1-170.3-67.3-91.4000111T49 A59 L61T49-Y51 HydrophobicContact CG2-CE2 4.42Å; T49-Y51 WeakPolarHBondContact OG1-CE2 3.39Å; Y51-A59 HydrophobicContact CE1-CB 4.39Å; Y51-A59 VanDerWaalsContact CE1-O 3.32Å; Y51-A59 WeakPolarHBondContact CE1-O 3.14Å; Y51-L61 HydrophobicContact CE1-CD1 4.01Å; Y51-L61 HydrophobicContact CE1-CG 3.66Å; Y51-L61 PolarHBondContact OH-N 2.82Å
52N96.3Very high95.8Very high46 Ų4660.7 Ų60.725%0.24633%0.325CS..  trans-67.9134.4157.7-174.8-27.8000109W38 I39 K54 F55 K56W38-N52 HydrophobicContact CE3-CB 3.71Å; W38-N52 HydrophobicContact CZ3-CB 3.9Å; W38-N52 VanDerWaalsContact CZ3-N 3.3Å; W38-N52 VanDerWaalsContact O-CB 3.23Å; W38-N52 WeakPolarHBondContact O-CB 3.48Å; W38-N52 PolarHBondContact O-ND2 2.84Å; I39-N52 WeakPolarHBondContact O-CB 3.44Å; I39-N52 PolarHBondContact O-N 3.14Å; N52-K54 PolarHBondContact O-N 3.39Å; N52-K54 VanDerWaalsContact O-N 3.09Å; N52-K54 PolarHBondContact OD1-N 2.83Å; N52-K54 VanDerWaalsContact OD1-N 3.13Å; N52-F55 HydrophobicContact CB-CD2 4.05Å; N52-F55 PolarHBondContact O-N 3.42Å; N52-K56 PolarHBondContact O-N 2.89Å
53Q95Very high95.8Very high143 Ų14362 Ų6267%0.66833%0.333SS*.G310 helixtrans-54.2-33.4-178.5-63.4-58.5-3200112.9F55 K56Q53-F55 PolarHBondContact O-N 2.97Å; Q53-K56 PolarHBondContact O-N 2.89Å
54K93.1Very high95.9Very high155 Ų15563.6 Ų63.667%0.67434%0.341SS*.G310 helixtrans-61.3-28.7177.5-68.7-176.2178.6-178.90114E37 N52E37-K54 IonicContact OE2-NZ 3.48Å; N52-K54 PolarHBondContact O-N 3.39Å; N52-K54 VanDerWaalsContact O-N 3.09Å; N52-K54 PolarHBondContact OD1-N 2.83Å; N52-K54 VanDerWaalsContact OD1-N 3.13Å
55F95Very high95.8Very high10 Ų1068.4 Ų68.44%0.04436%0.362CS..G310 helixtrans-107.8-4.7-175.3-63.8-84.2000112.8K29 E37 I39 N52 Q53 G57 K58 A59K29-F55 HydrophobicContact CB-CZ 4.5Å; K29-F55 HydrophobicContact CD-CE1 3.97Å; K29-F55 HydrophobicContact CD-CZ 4.01Å; E37-F55 HydrophobicContact CB-CE2 4.42Å; E37-F55 HydrophobicContact CB-CZ 4.4Å; I39-F55 HydrophobicContact CB-CD2 4.3Å; I39-F55 HydrophobicContact CB-CG 4.24Å; I39-F55 HydrophobicContact CG1-CD1 4.16Å; I39-F55 HydrophobicContact CG1-CD2 4.23Å; I39-F55 HydrophobicContact CG1-CE1 4.11Å; I39-F55 HydrophobicContact CG1-CE2 4.16Å; I39-F55 HydrophobicContact CG1-CG 4.22Å; I39-F55 HydrophobicContact CG1-CZ 4.1Å; I39-F55 HydrophobicContact CG2-CB 3.77Å; I39-F55 HydrophobicContact CG2-CD1 4.17Å; I39-F55 HydrophobicContact CG2-CD2 4.37Å; I39-F55 HydrophobicContact CG2-CG 3.86Å; N52-F55 HydrophobicContact CB-CD2 4.05Å; N52-F55 PolarHBondContact O-N 3.42Å; Q53-F55 PolarHBondContact O-N 2.97Å; F55-G57 PolarHBondContact O-N 2.91Å; F55-K58 PolarHBondContact O-N 2.89Å; F55-A59 HydrophobicContact CB-CB 4.37Å; F55-A59 PolarHBondContact O-N 3.11Å
56K92.8Very high95.8Very high137 Ų13771.1 Ų71.160%0.59638%0.381SS*.BIsolated β-bridgetrans-61.4122.2176-166.4173.4-177.8179.60109.4N52 Q53 K58N52-K56 PolarHBondContact O-N 2.89Å; Q53-K56 PolarHBondContact O-N 2.89Å; K56-K58 VanDerWaalsContact C-N 3.29Å; K56-K58 PolarHBondContact O-N 2.94Å
57G92.1Very high95.8Very high76 Ų7668 Ų6878%0.78437%0.367SS*.THydrogen-bonded Turntrans87.2-16.6-175.200000115F55F55-G57 PolarHBondContact O-N 2.91Å
58K95.2Very high95.8Very high51 Ų5167.1 Ų67.122%0.22236%0.361CS..THydrogen-bonded Turntrans-94.5-39.4173.7-171.7151.7-172.6167.80112.6F55 K56 L74 S75 D81F55-K58 PolarHBondContact O-N 2.89Å; K56-K58 VanDerWaalsContact C-N 3.29Å; K56-K58 PolarHBondContact O-N 2.94Å; K58-L74 WeakPolarHBondContact O-CA 3.33Å; K58-S75 PolarHBondContact O-N 3.44Å; K58-D81 VanDerWaalsContact CE-CG 3.43Å; K58-D81 VanDerWaalsContact CE-OD1 3.28Å; K58-D81 WeakPolarHBondContact CE-OD1 3.45Å; K58-D81 WeakPolarHBondContact CE-OD2 3.34Å; K58-D81 VanDerWaalsContact NZ-CG 3.25Å; K58-D81 IonicContact NZ-OD1 3.18Å; K58-D81 PolarHBondContact NZ-OD1 2.96Å; K58-D81 IonicContact NZ-OD2 2.61Å; K58-D81 PolarHBondContact NZ-OD2 2.84Å
59A97.6Very high95.9Very high3 Ų361.3 Ų61.33%0.02534%0.339CS..EExtended strand (participates in β ladder)trans-104.4138.5176.200000111I39 Y51 F55 M72 Q73 L74I39-A59 HydrophobicContact CG2-CB 3.72Å; Y51-A59 HydrophobicContact CE1-CB 4.39Å; Y51-A59 VanDerWaalsContact CE1-O 3.32Å; Y51-A59 WeakPolarHBondContact CE1-O 3.14Å; F55-A59 HydrophobicContact CB-CB 4.37Å; F55-A59 PolarHBondContact O-N 3.11Å; A59-M72 HydrophobicContact CB-CG 4.32Å; A59-M72 HydrophobicContact CB-SD 4.3Å; A59-Q73 CarbonylContact C-O 3.52Å; A59-Q73 WeakPolarHBondContact CA-O 3.45Å; A59-L74 HydrophobicContact CB-CD2 3.99Å
60T98.1Very high95.9Very high65 Ų6559.1 Ų59.140%0.39933%0.326SS..EExtended strand (participates in β ladder)trans-121.6117.8169.6-57.50000108.7T62 M72 Q73T60-T62 HydrophobicContact CG2-CG2 4.36Å; T60-M72 WeakPolarHBondContact O-CA 3.29Å; T60-Q73 PolarHBondContact N-O 3.3Å; T60-Q73 PolarHBondContact O-N 2.78Å
61L98.2Very high96Very high8 Ų858.4 Ų58.44%0.04232%0.319CS..EExtended strand (participates in β ladder)trans-95.3134.2178-52.5-175.9000110.4W27 I42 T49 Y51 Y71 M72W27-L61 VanDerWaalsContact CD1-CD2 3.49Å; W27-L61 HydrophobicContact CG-CD2 4.01Å; I42-L61 HydrophobicContact CB-CB 4.15Å; I42-L61 HydrophobicContact CB-CD1 4.39Å; I42-L61 HydrophobicContact CD1-CB 4.13Å; I42-L61 HydrophobicContact CG2-CB 4.42Å; T49-L61 HydrophobicContact CG2-CB 3.99Å; Y51-L61 HydrophobicContact CE1-CD1 4.01Å; Y51-L61 HydrophobicContact CE1-CG 3.66Å; Y51-L61 PolarHBondContact OH-N 2.82Å; L61-Y71 WeakPolarHBondContact CA-O 3.48Å; L61-M72 HydrophobicContact CD2-CB 3.7Å; L61-M72 HydrophobicContact CD2-CG 3.6Å; L61-M72 HydrophobicContact CD2-SD 4.17Å
62T97.9Very high96Very high60 Ų6056.3 Ų56.337%0.36831%0.311SS..EExtended strand (participates in β ladder)trans-141.7161.8176.953.80000110.4T60 Y71T60-T62 HydrophobicContact CG2-CG2 4.36Å; T62-Y71 PolarHBondContact N-O 3.37Å; T62-Y71 PolarHBondContact O-N 3.45Å
63V97.4Very high96.1Very high29 Ų2957.9 Ų57.918%0.17632%0.316CS..EExtended strand (participates in β ladder)trans-131.9145.4175.6-70.10000110.6F20 I42 P44 A70F20-V63 HydrophobicContact CE1-CB 4.23Å; F20-V63 HydrophobicContact CE1-CG1 4.25Å; F20-V63 HydrophobicContact CZ-CB 4.42Å; F20-V63 HydrophobicContact CZ-CG1 4Å; I42-V63 HydrophobicContact CD1-CB 4.47Å; I42-V63 HydrophobicContact CD1-CG1 3.76Å; I42-V63 HydrophobicContact CD1-CG2 4.28Å; I42-V63 HydrophobicContact CG1-CG1 3.94Å; I42-V63 HydrophobicContact CG2-CG1 3.94Å; P44-V63 HydrophobicContact CB-CB 4.47Å; P44-V63 HydrophobicContact CB-CG1 4.01Å; P44-V63 HydrophobicContact CG-CG1 4.27Å; V63-A70 HydrophobicContact CG1-CB 4.21Å
64D96.6Very high96.2Very high54 Ų5451.1 Ų51.129%0.28929%0.285SS..EExtended strand (participates in β ladder)trans-115.8107.9164.91756.8000108.3S66 S67 S68 T69 Y71D64-S66 VanDerWaalsContact C-N 3.31Å; D64-S66 WeakPolarHBondContact OD1-CB 3.09Å; D64-S66 PolarHBondContact OD1-N 3.45Å; D64-S66 PolarHBondContact OD1-OG 3.42Å; D64-S66 PolarHBondContact OD2-OG 3.36Å; D64-S67 WeakPolarHBondContact CB-OG 3Å; D64-S67 PolarHBondContact OD1-N 2.85Å; D64-S67 WeakPolarHBondContact OD2-CB 3.4Å; D64-S67 PolarHBondContact OD2-OG 3.01Å; D64-S68 WeakPolarHBondContact O-CA 2.98Å; D64-S68 PolarHBondContact O-N 3.46Å; D64-T69 PolarHBondContact N-O 3.18Å; D64-T69 PolarHBondContact O-N 2.91Å; D64-Y71 HydrophobicContact CB-CE2 3.85Å
65K94.8Very high96.4Very high101 Ų10145.2 Ų45.244%0.43926%0.263SS..THydrogen-bonded Turntrans-70.4-30.5-177.7-55.5-175.6-162.7-174.60111.7T21 P44 S45 S68T21-K65 HydrophobicContact CG2-CD 4.31Å; P44-K65 WeakPolarHBondContact O-CE 3.3Å; S45-K65 PolarHBondContact O-NZ 2.82Å; K65-S68 PolarHBondContact O-N 3.01Å
66S93.8Very high96.4Very high110 Ų11048.6 Ų48.677%0.76929%0.288SS*.THydrogen-bonded Turntrans-67.3-39.7-177.973.60000111.7D64D64-S66 VanDerWaalsContact C-N 3.31Å; D64-S66 WeakPolarHBondContact OD1-CB 3.09Å; D64-S66 PolarHBondContact OD1-N 3.45Å; D64-S66 PolarHBondContact OD1-OG 3.42Å; D64-S66 PolarHBondContact OD2-OG 3.36Å
67S95.8Very high96.5Very high36 Ų3642.1 Ų42.125%0.25226%0.26SS..THydrogen-bonded Turntrans-95.11.1176.867.20000113.7D64 T69D64-S67 WeakPolarHBondContact CB-OG 3Å; D64-S67 PolarHBondContact OD1-N 2.85Å; D64-S67 WeakPolarHBondContact OD2-CB 3.4Å; D64-S67 PolarHBondContact OD2-OG 3.01Å; S67-T69 VanDerWaalsContact C-N 3.26Å; S67-T69 PolarHBondContact O-N 3.09Å; S67-T69 PolarHBondContact O-OG1 2.95Å; S67-T69 WeakPolarHBondContact OG-CB 3.42Å; S67-T69 PolarHBondContact OG-OG1 2.97Å
68S95.9Very high96.7Very high41 Ų4141.1 Ų41.129%0.28724%0.239SC..THydrogen-bonded Turntrans51.144.1-174.5-65.50000112.8A15 D64 K65A15-S68 WeakPolarHBondContact CB-O 3.46Å; A15-S68 PolarHBondContact N-O 3.44Å; D64-S68 WeakPolarHBondContact O-CA 2.98Å; D64-S68 PolarHBondContact O-N 3.46Å; K65-S68 PolarHBondContact O-N 3.01Å
69T97.4Very high96.6Very high8 Ų842.8 Ų42.85%0.04926%0.257CS..EExtended strand (participates in β ladder)trans-123128.1-173.3-55.50000111C13 K14 D64 S67 Y71C13-T69 WeakPolarHBondContact O-CA 3.43Å; K14-T69 HydrophobicContact CB-CG2 4.48Å; D64-T69 PolarHBondContact N-O 3.18Å; D64-T69 PolarHBondContact O-N 2.91Å; S67-T69 VanDerWaalsContact C-N 3.26Å; S67-T69 PolarHBondContact O-N 3.09Å; S67-T69 PolarHBondContact O-OG1 2.95Å; S67-T69 WeakPolarHBondContact OG-CB 3.42Å; S67-T69 PolarHBondContact OG-OG1 2.97Å; T69-Y71 HydrophobicContact CG2-CD1 4.21Å; T69-Y71 HydrophobicContact CG2-CD2 4.28Å; T69-Y71 HydrophobicContact CG2-CE1 3.64Å; T69-Y71 HydrophobicContact CG2-CE2 3.7Å; T69-Y71 WeakPolarHBondContact CG2-OH 3.19Å
70A97.4Very high96.4Very high0 Ų049 Ų490%029%0.285CS..EExtended strand (participates in β ladder)trans-91.4147.4166.900000109.8S12 C13 F20 M25 W27 V63S12-A70 CarbonylContact C-O 3.53Å; S12-A70 WeakPolarHBondContact CA-O 3.37Å; C13-A70 PolarHBondContact N-O 3.04Å; C13-A70 PolarHBondContact O-N 2.81Å; F20-A70 HydrophobicContact CE2-CB 4.32Å; F20-A70 HydrophobicContact CZ-CB 3.96Å; M25-A70 HydrophobicContact CB-CB 4.15Å; M25-A70 HydrophobicContact CG-CB 3.67Å; W27-A70 HydrophobicContact CZ2-CB 4.29Å; V63-A70 HydrophobicContact CG1-CB 4.21Å
71Y98.1Very high96.2Very high50 Ų5046.2 Ų46.220%0.19627%0.268CS..EExtended strand (participates in β ladder)trans-130144.9177.1-57.7-87.3000111.1K10 L11 S12 L61 T62 D64 T69K10-Y71 HydrophobicContact CD-CD1 4.28Å; K10-Y71 VanDerWaalsContact CE-CD1 3.42Å; K10-Y71 VanDerWaalsContact CE-CG 3.42Å; K10-Y71 HydrophobicContact CG-CD1 4.22Å; L11-Y71 CarbonylContact O-C 3.51Å; L11-Y71 WeakPolarHBondContact O-CA 3.37Å; S12-Y71 VanDerWaalsContact CB-CD1 3.49Å; S12-Y71 VanDerWaalsContact CB-CE1 3.42Å; L61-Y71 WeakPolarHBondContact CA-O 3.48Å; T62-Y71 PolarHBondContact N-O 3.37Å; T62-Y71 PolarHBondContact O-N 3.45Å; D64-Y71 HydrophobicContact CB-CE2 3.85Å; T69-Y71 HydrophobicContact CG2-CD1 4.21Å; T69-Y71 HydrophobicContact CG2-CD2 4.28Å; T69-Y71 HydrophobicContact CG2-CE1 3.64Å; T69-Y71 HydrophobicContact CG2-CE2 3.7Å; T69-Y71 WeakPolarHBondContact CG2-OH 3.19Å
72M98.2Very high96.2Very high0 Ų047.4 Ų47.40%028%0.277CS..EExtended strand (participates in β ladder)trans-121.7120.2166.4177.9178.470.600108.7L11 W27 I39 A59 T60 L61 L74 Y85L11-M72 HydrophobicContact CD1-CE 3.67Å; L11-M72 PolarHBondContact N-O 2.03Å; L11-M72 PolarHBondContact O-N 3.24Å; W27-M72 HydrophobicContact CB-SD 3.94Å; W27-M72 HydrophobicContact CD2-CB 3.65Å; W27-M72 HydrophobicContact CD2-CE 4.46Å; W27-M72 HydrophobicContact CD2-CG 4.46Å; W27-M72 HydrophobicContact CD2-SD 4.15Å; W27-M72 HydrophobicContact CE3-CB 3.87Å; W27-M72 HydrophobicContact CE3-CE 3.9Å; W27-M72 HydrophobicContact CE3-SD 4.18Å; W27-M72 HydrophobicContact CG-CB 4.16Å; W27-M72 HydrophobicContact CG-SD 4.08Å; W27-M72 HydrophobicContact CH2-CB 4.08Å; W27-M72 HydrophobicContact CZ2-CB 3.89Å; W27-M72 HydrophobicContact CZ3-CB 4.08Å; W27-M72 HydrophobicContact CZ3-CE 4.39Å; I39-M72 HydrophobicContact CD1-CE 3.88Å; I39-M72 HydrophobicContact CD1-SD 3.56Å; I39-M72 VanDerWaalsContact CD1-SD 3.56Å; I39-M72 HydrophobicContact CG2-SD 3.92Å; A59-M72 HydrophobicContact CB-CG 4.32Å; A59-M72 HydrophobicContact CB-SD 4.3Å; T60-M72 WeakPolarHBondContact O-CA 3.29Å; L61-M72 HydrophobicContact CD2-CB 3.7Å; L61-M72 HydrophobicContact CD2-CG 3.6Å; L61-M72 HydrophobicContact CD2-SD 4.17Å; M72-L74 HydrophobicContact CE-CD1 3.84Å; M72-L74 HydrophobicContact CE-CD2 4.03Å; M72-L74 HydrophobicContact CE-CG 3.89Å; M72-L74 HydrophobicContact CG-CD2 4.36Å; M72-L74 HydrophobicContact CG-CG 4.39Å; M72-L74 HydrophobicContact SD-CD2 4.03Å; M72-L74 HydrophobicContact SD-CG 4.39Å; M72-Y85 HydrophobicContact CE-CD1 3.53Å; M72-Y85 HydrophobicContact CE-CE1 4.04Å; M72-Y85 HydrophobicContact CE-CG 4.18Å
73Q98.1Very high96.1Very high78 Ų7844.6 Ų44.636%0.36426%0.26SS..EExtended strand (participates in β ladder)trans-96.6123.6169.3-177.5172.2-13.300109.4V9 A59 T60V9-Q73 CarbonylContact O-C 3.44Å; V9-Q73 VanDerWaalsContact O-CA 3.28Å; V9-Q73 WeakPolarHBondContact O-CA 3.47Å; A59-Q73 CarbonylContact C-O 3.52Å; A59-Q73 WeakPolarHBondContact CA-O 3.45Å; T60-Q73 PolarHBondContact N-O 3.3Å; T60-Q73 PolarHBondContact O-N 2.78Å
74L97.2Very high96.2Very high1 Ų145 Ų451%0.00526%0.263CS..EExtended strand (participates in β ladder)trans-102.4129.7171.2-64168.5000108.3S8 V9 K58 A59 M72 L77 Y85S8-L74 CarbonylContact C-O 3.5Å; S8-L74 WeakPolarHBondContact CA-O 3.28Å; S8-L74 WeakPolarHBondContact CB-O 3.48Å; V9-L74 HydrophobicContact CG2-CB 4.04Å; V9-L74 HydrophobicContact CG2-CD1 4.2Å; V9-L74 PolarHBondContact N-O 3.01Å; V9-L74 PolarHBondContact O-N 2.88Å; K58-L74 WeakPolarHBondContact O-CA 3.33Å; A59-L74 HydrophobicContact CB-CD2 3.99Å; M72-L74 HydrophobicContact CE-CD1 3.84Å; M72-L74 HydrophobicContact CE-CD2 4.03Å; M72-L74 HydrophobicContact CE-CG 3.89Å; M72-L74 HydrophobicContact CG-CD2 4.36Å; M72-L74 HydrophobicContact CG-CG 4.39Å; M72-L74 HydrophobicContact SD-CD2 4.03Å; M72-L74 HydrophobicContact SD-CG 4.39Å; L74-L77 HydrophobicContact CB-CD2 3.76Å; L74-L77 HydrophobicContact CD1-CD2 4.25Å; L74-Y85 HydrophobicContact CD1-CD1 4.16Å; L74-Y85 HydrophobicContact CD1-CE1 3.55Å; L74-Y85 HydrophobicContact CD1-CE2 4.06Å; L74-Y85 VanDerWaalsContact CD1-CZ 3.48Å; L74-Y85 HydrophobicContact CD2-CE1 4.5Å
75S96.3Very high96.2Very high31 Ų3142.6 Ų42.622%0.21725%0.249CC..  trans-114.4153.4-177.8-59.70000111.6S8 K58 L77S8-S75 WeakPolarHBondContact OG-CA 3.18Å; K58-S75 PolarHBondContact O-N 3.44Å; S75-L77 PolarHBondContact O-N 3.26Å
76S95.4Very high96.4Very high82 Ų8239.9 Ų39.957%0.57324%0.236SC*.SBendtrans52.754.1177.1-54.50000112.3A7A7-S76 PolarHBondContact O-N 3Å
77L95.8Very high96.5Very high1 Ų135.3 Ų35.31%0.00521%0.205CC..  trans-62.1140.8-175.6-71.8173.4000112.2V3 P5 G6 A7 V9 L74 S75 D81 V106 V108V3-L77 HydrophobicContact CB-CD1 4.26Å; V3-L77 HydrophobicContact CG1-CD1 3.77Å; P5-L77 CarbonylContact C-O 3.59Å; P5-L77 WeakPolarHBondContact CA-O 3.43Å; G6-L77 PolarHBondContact N-O 2.72Å; A7-L77 WeakPolarHBondContact O-CB 3.28Å; A7-L77 WeakPolarHBondContact O-CG 3.18Å; A7-L77 PolarHBondContact O-N 3.48Å; V9-L77 HydrophobicContact CB-CD1 4.36Å; V9-L77 HydrophobicContact CG1-CD1 3.78Å; V9-L77 HydrophobicContact CG2-CD1 3.9Å; L74-L77 HydrophobicContact CB-CD2 3.76Å; L74-L77 HydrophobicContact CD1-CD2 4.25Å; S75-L77 PolarHBondContact O-N 3.26Å; L77-D81 WeakPolarHBondContact CA-OD2 3.42Å; L77-D81 HydrophobicContact CD2-CB 3.63Å; L77-V106 HydrophobicContact CD1-CG1 4.5Å; L77-V108 HydrophobicContact CB-CG1 4.23Å; L77-V108 HydrophobicContact CB-CG2 3.93Å; L77-V108 HydrophobicContact CD1-CG2 4.11Å; L77-V108 HydrophobicContact CG-CG2 4.43Å
78T95.2Very high96.5Very high55 Ų5533.7 Ų33.734%0.33719%0.193SC..  trans-119.4168.6172.565.70000110E80 D81 V108T78-E80 PolarHBondContact O-N 2.95Å; T78-E80 VanDerWaalsContact O-N 3.13Å; T78-D81 PolarHBondContact N-OD2 2.85Å; T78-D81 WeakPolarHBondContact O-CB 3.42Å; T78-D81 PolarHBondContact O-N 2.81Å; T78-D81 PolarHBondContact OG1-OD2 2.85Å; T78-V108 WeakPolarHBondContact O-CB 3.34Å; T78-V108 WeakPolarHBondContact O-CG2 3.44Å
79S93.8Very high96.3Very high85 Ų8533.3 Ų33.359%0.59419%0.186SC*.G310 helixtrans-54-32.5175.751.40000112.6D81 S82S79-D81 PolarHBondContact O-N 2.68Å; S79-S82 VanDerWaalsContact O-CB 3.28Å; S79-S82 WeakPolarHBondContact O-CB 3.32Å; S79-S82 PolarHBondContact O-N 3.01Å; S79-S82 PolarHBondContact O-OG 2.82Å
80E92.6Very high95.6Very high133 Ų13337.2 Ų37.262%0.62120%0.2SC*.G310 helixtrans-67.6-13.2176.7-59.9-176174.800114.5K29 R31 T78 S82K29-E80 PolarHBondContact NZ-O 2.88Å; R31-E80 PolarHBondContact NE-O 2.86Å; R31-E80 PolarHBondContact NH2-O 2.93Å; T78-E80 PolarHBondContact O-N 2.95Å; T78-E80 VanDerWaalsContact O-N 3.13Å; E80-S82 VanDerWaalsContact C-N 3.29Å
81D95.3Very high94.7Very high7 Ų737.4 Ų37.44%0.03720%0.202CC..G310 helixtrans-84.3-4.7172.2-60.6-49.3000113.3K29 K58 L77 T78 S79 A83 Y85 V108K29-D81 IonicContact NZ-OD1 3.69Å; K29-D81 PolarHBondContact NZ-OD1 2.8Å; K58-D81 VanDerWaalsContact CE-CG 3.43Å; K58-D81 VanDerWaalsContact CE-OD1 3.28Å; K58-D81 WeakPolarHBondContact CE-OD1 3.45Å; K58-D81 WeakPolarHBondContact CE-OD2 3.34Å; K58-D81 VanDerWaalsContact NZ-CG 3.25Å; K58-D81 IonicContact NZ-OD1 3.18Å; K58-D81 PolarHBondContact NZ-OD1 2.96Å; K58-D81 IonicContact NZ-OD2 2.61Å; K58-D81 PolarHBondContact NZ-OD2 2.84Å; L77-D81 WeakPolarHBondContact CA-OD2 3.42Å; L77-D81 HydrophobicContact CD2-CB 3.63Å; T78-D81 PolarHBondContact N-OD2 2.85Å; T78-D81 WeakPolarHBondContact O-CB 3.42Å; T78-D81 PolarHBondContact O-N 2.81Å; T78-D81 PolarHBondContact OG1-OD2 2.85Å; S79-D81 PolarHBondContact O-N 2.68Å; D81-A83 PolarHBondContact O-N 3.47Å; D81-Y85 WeakPolarHBondContact O-CE2 3.44Å; D81-Y85 PolarHBondContact O-OH 3.22Å; D81-V108 HydrophobicContact CB-CG2 4.29Å
82S96.8Very high93.6Very high34 Ų3439.9 Ų39.924%0.23823%0.226CC..  trans-64110.2172.1-57.30000110.1S79 E80 V106 V108S79-S82 VanDerWaalsContact O-CB 3.28Å; S79-S82 WeakPolarHBondContact O-CB 3.32Å; S79-S82 PolarHBondContact O-N 3.01Å; S79-S82 PolarHBondContact O-OG 2.82Å; E80-S82 VanDerWaalsContact C-N 3.29Å; S82-V106 CarbonylContact C-O 3.57Å; S82-V106 VanDerWaalsContact CA-O 3.25Å; S82-V106 WeakPolarHBondContact CA-O 3.4Å; S82-V108 PolarHBondContact OG-N 2.64Å; S82-V108 PolarHBondContact OG-O 3Å
83A97.4Very high92.7Very high1 Ų144.9 Ų44.91%0.00826%0.261CS..EExtended strand (participates in β ladder)trans-166.7165.3-171.400000111K29 Q30 R31 D81 Y85 V106K29-A83 HydrophobicContact CD-CB 4.19Å; K29-A83 HydrophobicContact CG-CB 3.55Å; Q30-A83 WeakPolarHBondContact O-CA 3.27Å; Q30-A83 VanDerWaalsContact O-CB 3.29Å; Q30-A83 WeakPolarHBondContact O-CB 3.28Å; R31-A83 HydrophobicContact CG-CB 4.26Å; D81-A83 PolarHBondContact O-N 3.47Å; A83-Y85 HydrophobicContact CB-CD2 4.32Å; A83-Y85 HydrophobicContact CB-CE2 3.8Å; A83-Y85 WeakPolarHBondContact O-CD2 3.17Å; A83-V106 PolarHBondContact N-O 2.66Å; A83-V106 PolarHBondContact O-N 3.15Å
84V98Very high91.6Very high38 Ų3842.1 Ų42.123%0.2325%0.253CS..EExtended strand (participates in β ladder)trans-87129.2162.4-1730000108.3Q30 Y86 L105Q30-V84 PolarHBondContact N-O 3.37Å; Q30-V84 PolarHBondContact O-N 2.86Å; V84-Y86 HydrophobicContact CB-CE2 3.86Å; V84-Y86 HydrophobicContact CG1-CD1 4.35Å; V84-Y86 HydrophobicContact CG1-CD2 4.25Å; V84-Y86 HydrophobicContact CG1-CE1 3.69Å; V84-Y86 HydrophobicContact CG1-CE2 3.59Å; V84-Y86 WeakPolarHBondContact CG1-OH 3.45Å; V84-L105 HydrophobicContact CG2-CD1 4.11Å
85Y98.1Very high90.8Very high3 Ų344.2 Ų44.21%0.01227%0.271CS..EExtended strand (participates in β ladder)trans-109.4127.2178.4-70.8-90.4000109.9L11 V28 K29 I39 M72 L74 D81 A83 G103 T104 V106L11-Y85 VanDerWaalsContact CD1-CB 3.47Å; L11-Y85 HydrophobicContact CD1-CD1 4.4Å; L11-Y85 HydrophobicContact CD1-CD2 4.19Å; L11-Y85 HydrophobicContact CD1-CG 3.77Å; V28-Y85 CarbonylContact O-C 3.46Å; V28-Y85 WeakPolarHBondContact O-CA 3.25Å; K29-Y85 HydrophobicContact CB-CD1 4.12Å; K29-Y85 HydrophobicContact CB-CE1 3.9Å; K29-Y85 HydrophobicContact CD-CE1 3.96Å; K29-Y85 WeakPolarHBondContact CE-OH 3.45Å; K29-Y85 HydrophobicContact CG-CD1 4.27Å; K29-Y85 HydrophobicContact CG-CE1 3.75Å; I39-Y85 HydrophobicContact CD1-CD1 3.73Å; I39-Y85 HydrophobicContact CD1-CE1 3.8Å; M72-Y85 HydrophobicContact CE-CD1 3.53Å; M72-Y85 HydrophobicContact CE-CE1 4.04Å; M72-Y85 HydrophobicContact CE-CG 4.18Å; L74-Y85 HydrophobicContact CD1-CD1 4.16Å; L74-Y85 HydrophobicContact CD1-CE1 3.55Å; L74-Y85 HydrophobicContact CD1-CE2 4.06Å; L74-Y85 VanDerWaalsContact CD1-CZ 3.48Å; L74-Y85 HydrophobicContact CD2-CE1 4.5Å; D81-Y85 WeakPolarHBondContact O-CE2 3.44Å; D81-Y85 PolarHBondContact O-OH 3.22Å; A83-Y85 HydrophobicContact CB-CD2 4.32Å; A83-Y85 HydrophobicContact CB-CE2 3.8Å; A83-Y85 WeakPolarHBondContact O-CD2 3.17Å; Y85-G103 CarbonylContact O-C 3.52Å; Y85-G103 VanDerWaalsContact O-CA 3.27Å; Y85-G103 WeakPolarHBondContact O-CA 3.38Å; Y85-T104 PolarHBondContact N-O 2.88Å; Y85-T104 PolarHBondContact O-N 2.99Å; Y85-V106 HydrophobicContact CD2-CB 3.93Å; Y85-V106 HydrophobicContact CD2-CG2 3.7Å; Y85-V106 HydrophobicContact CE2-CB 3.82Å; Y85-V106 HydrophobicContact CE2-CG2 4.01Å
86Y97.9Very high89.9Confident43 Ų4349.3 Ų49.317%0.16929%0.285CS..EExtended strand (participates in β ladder)trans-114.8145.5-178.9-54.9-89.4000110.3W27 V28 Q30 L36 V84 W100W27-Y86 WeakPolarHBondContact CA-O 3.5Å; V28-Y86 PolarHBondContact N-O 3.04Å; V28-Y86 PolarHBondContact O-N 2.71Å; Q30-Y86 HydrophobicContact CB-CD2 4.44Å; Q30-Y86 HydrophobicContact CB-CE2 3.72Å; Q30-Y86 PolarHBondContact OE1-OH 3.41Å; L36-Y86 HydrophobicContact CD2-CE2 4.47Å; V84-Y86 HydrophobicContact CB-CE2 3.86Å; V84-Y86 HydrophobicContact CG1-CD1 4.35Å; V84-Y86 HydrophobicContact CG1-CD2 4.25Å; V84-Y86 HydrophobicContact CG1-CE1 3.69Å; V84-Y86 HydrophobicContact CG1-CE2 3.59Å; V84-Y86 WeakPolarHBondContact CG1-OH 3.45Å; Y86-W100 HydrophobicContact CD1-CE3 4.44Å; Y86-W100 HydrophobicContact CD2-CZ3 4.44Å; Y86-W100 HydrophobicContact CG-CE3 4.06Å; Y86-W100 HydrophobicContact CG-CZ3 4.15Å
87C96.4Very high89.4Confident15 Ų1548.2 Ų48.210%0.10127%0.271CS..EExtended strand (participates in β ladder)trans-100149.6157.563.20000109.6C13 M25 Q26 W27 G101C13-C87 HydrophobicContact CB-CB 3.42Å; C13-C87 VanDerWaalsContact CB-CB 3.42Å; C13-C87 WeakPolarHBondContact CB-SG 3.39Å; C13-C87 WeakPolarHBondContact SG-CB 3.25Å; C13-C87 CovalentContact SG-SG 2.03Å; C13-C87 PolarHBondContact SG-SG 3.31Å; M25-C87 HydrophobicContact SD-CB 3.8Å; Q26-C87 CarbonylContact O-C 3.53Å; Q26-C87 VanDerWaalsContact O-CA 3.23Å; Q26-C87 WeakPolarHBondContact O-CA 3.06Å; W27-C87 HydrophobicContact CD2-CB 4.4Å; W27-C87 HydrophobicContact CE3-CB 4.2Å; W27-C87 HydrophobicContact CH2-CB 4.27Å; W27-C87 HydrophobicContact CZ2-CB 4.43Å; W27-C87 HydrophobicContact CZ3-CB 4.14Å; C87-G101 PolarHBondContact O-N 2.6Å
88A95.3Very high89Confident2 Ų250.3 Ų50.32%0.01729%0.288CS..EExtended strand (participates in β ladder)trans-146.9153175.100000110.5M25 Q26 F97 Y99 W100M25-A88 VanDerWaalsContact SD-O 3.35Å; Q26-A88 WeakPolarHBondContact CA-O 3.33Å; Q26-A88 HydrophobicContact CB-CB 4.36Å; Q26-A88 VanDerWaalsContact CB-O 3.29Å; Q26-A88 WeakPolarHBondContact CB-O 3.22Å; Q26-A88 PolarHBondContact N-O 2.81Å; Q26-A88 PolarHBondContact O-N 2.78Å; A88-F97 HydrophobicContact CB-CB 4.29Å; A88-F97 HydrophobicContact CB-CD1 3.77Å; A88-Y99 CarbonylContact C-O 3.56Å; A88-Y99 WeakPolarHBondContact CA-O 3.33Å; A88-Y99 WeakPolarHBondContact CB-O 3.37Å; A88-W100 HydrophobicContact CB-CD2 3.77Å; A88-W100 HydrophobicContact CB-CE3 3.93Å; A88-W100 HydrophobicContact CB-CG 4.16Å; A88-W100 HydrophobicContact CB-CZ2 4.42Å; A88-W100 HydrophobicContact CB-CZ3 4.31Å
89R91.1Very high88.7Confident33 Ų3353.6 Ų53.613%0.12530%0.295CS..EExtended strand (participates in β ladder)trans-119.2156.617681.5-175.6179.7113.4-5112.2Y18 W24 A98 Y99Y18-R89 WeakPolarHBondContact OH-CD 3.29Å; W24-R89 WeakPolarHBondContact O-CA 3.15Å; R89-A98 PolarHBondContact O-N 3.13Å; R89-Y99 HydrophobicContact CG-CD2 3.88Å; R89-Y99 HydrophobicContact CG-CG 4.41Å; R89-Y99 PolarHBondContact N-O 3.31Å; R89-Y99 VanDerWaalsContact NE-CD2 3.33Å; R89-Y99 PolarHBondContact O-N 2.96Å
90R83.8Confident88.8Confident90 Ų9054.6 Ų54.634%0.3429%0.286SS..  trans-66.5141.5169.9-162175.6-176-162-7.1111.1Y23 W24 G94 A95Y23-R90 WeakPolarHBondContact CD1-O 3.47Å; W24-R90 PolarHBondContact O-N 2.66Å; R90-G94 VanDerWaalsContact NE-C 3.33Å; R90-G94 VanDerWaalsContact NE-CA 3.31Å; R90-G94 PolarHBondContact NE-O 2.89Å; R90-G94 VanDerWaalsContact NH2-CA 3.34Å; R90-G94 PolarHBondContact NH2-O 2.74Å; R90-G94 VanDerWaalsContact NH2-O 3.11Å; R90-A95 WeakPolarHBondContact CA-O 3.14Å; R90-A95 VanDerWaalsContact CG-O 3.3Å; R90-A95 WeakPolarHBondContact CG-O 3.46Å
91G78.9Confident88.9Confident4 Ų449.5 Ų49.54%0.04127%0.269CS..  trans-79.516417300000112.6S93 G94 A95 A98G91-S93 PolarHBondContact O-N 3.21Å; G91-G94 PolarHBondContact O-N 2.82Å; G91-A95 PolarHBondContact N-O 2.88Å; G91-A98 VanDerWaalsContact CA-CB 3.49Å
92S75.1Confident88.8Confident102 Ų10258.2 Ų58.271%0.71331%0.31SS*.THydrogen-bonded Turntrans-60.7-28.4174.2470000113.3G94S92-G94 PolarHBondContact O-N 2.86Å
93S79.3Confident88.8Confident104 Ų10457.9 Ų57.973%0.72731%0.312SS*.THydrogen-bonded Turntrans-73.9-0.1173.757.40000114G91 A95G91-S93 PolarHBondContact O-N 3.21Å; S93-A95 VanDerWaalsContact C-N 3.26Å; S93-A95 PolarHBondContact O-N 3.35Å
94G73.4Confident88.7Confident20 Ų2061.1 Ų61.121%0.20633%0.331CS..  trans80.72-175.400000114.4R90 G91 S92 W96R90-G94 VanDerWaalsContact NE-C 3.33Å; R90-G94 VanDerWaalsContact NE-CA 3.31Å; R90-G94 PolarHBondContact NE-O 2.89Å; R90-G94 VanDerWaalsContact NH2-CA 3.34Å; R90-G94 PolarHBondContact NH2-O 2.74Å; R90-G94 VanDerWaalsContact NH2-O 3.11Å; G91-G94 PolarHBondContact O-N 2.82Å; S92-G94 PolarHBondContact O-N 2.86Å; G94-W96 PolarHBondContact O-N 3.49Å
95A80.8Confident88.7Confident46 Ų4665.1 Ų65.138%0.3835%0.351SS..  trans-63.1124.217400000111.3R90 G91 S93 A98R90-A95 WeakPolarHBondContact CA-O 3.14Å; R90-A95 VanDerWaalsContact CG-O 3.3Å; R90-A95 WeakPolarHBondContact CG-O 3.46Å; G91-A95 PolarHBondContact N-O 2.88Å; S93-A95 VanDerWaalsContact C-N 3.26Å; S93-A95 PolarHBondContact O-N 3.35Å; A95-A98 HydrophobicContact CB-CB 4.45Å
96W77.4Confident88.6Confident137 Ų13765.4 Ų65.452%0.51935%0.353SS..THydrogen-bonded Turntrans-66.4139.4172.2-58.5100.4000109.6E41 G94 A98E41-W96 WeakPolarHBondContact OE2-CZ3 3.48Å; G94-W96 PolarHBondContact O-N 3.49Å; W96-A98 PolarHBondContact O-N 3.34Å
97F85.1Confident88.6Confident60 Ų6066 Ų6626%0.26336%0.361SS..THydrogen-bonded Turntrans58.339.8178.3-45.3-84000115.6Q26 V28 W38 A88 W100Q26-F97 HydrophobicContact CB-CD1 3.93Å; Q26-F97 HydrophobicContact CB-CE1 3.49Å; Q26-F97 VanDerWaalsContact CB-CE1 3.49Å; Q26-F97 HydrophobicContact CB-CZ 4.37Å; Q26-F97 HydrophobicContact CG-CD1 4.05Å; Q26-F97 HydrophobicContact CG-CE1 3.73Å; Q26-F97 HydrophobicContact CG-CZ 4.3Å; V28-F97 HydrophobicContact CG2-CD1 4.03Å; V28-F97 HydrophobicContact CG2-CE1 3.52Å; V28-F97 HydrophobicContact CG2-CZ 4.44Å; W38-F97 AromaticContact CD1-CE1 3.79Å; W38-F97 AromaticContact CD1-CZ 3.47Å; W38-F97 VanDerWaalsContact CD1-CZ 3.47Å; W38-F97 HydrophobicContact CG-CZ 4.34Å; W38-F97 AromaticContact NE1-CZ 3.96Å; A88-F97 HydrophobicContact CB-CB 4.29Å; A88-F97 HydrophobicContact CB-CD1 3.77Å; F97-W100 HydrophobicContact CB-CH2 4.45Å; F97-W100 HydrophobicContact CB-CZ2 3.47Å; F97-W100 VanDerWaalsContact CB-CZ2 3.47Å; F97-W100 AromaticContact CD1-CH2 3.94Å; F97-W100 HydrophobicContact CD1-CH2 3.94Å; F97-W100 AromaticContact CD1-CZ2 3.78Å; F97-W100 HydrophobicContact CD1-CZ2 3.78Å; F97-W100 HydrophobicContact CG-CH2 4.39Å; F97-W100 AromaticContact CG-CZ2 3.81Å; F97-W100 HydrophobicContact CG-CZ2 3.81Å; F97-W100 PolarHBondContact O-NE1 3.05Å
98A86.6Confident88.5Confident45 Ų4565.7 Ų65.737%0.37236%0.358SS..  trans-70.6-30.8-178.100000113.6R89 G91 A95 W96R89-A98 PolarHBondContact O-N 3.13Å; G91-A98 VanDerWaalsContact CA-CB 3.49Å; A95-A98 HydrophobicContact CB-CB 4.45Å; W96-A98 PolarHBondContact O-N 3.34Å
99Y90.3Very high88.4Confident124 Ų12468 Ų6849%0.48638%0.375SS..EExtended strand (participates in β ladder)trans-130.9133.7178.1-52.9-91000109.8A88 R89A88-Y99 CarbonylContact C-O 3.56Å; A88-Y99 WeakPolarHBondContact CA-O 3.33Å; A88-Y99 WeakPolarHBondContact CB-O 3.37Å; R89-Y99 HydrophobicContact CG-CD2 3.88Å; R89-Y99 HydrophobicContact CG-CG 4.41Å; R89-Y99 PolarHBondContact N-O 3.31Å; R89-Y99 VanDerWaalsContact NE-CD2 3.33Å; R89-Y99 PolarHBondContact O-N 2.96Å
100W94.6Very high87.8Confident106 Ų10673.1 Ų73.140%0.40242%0.424SS..EExtended strand (participates in β ladder)trans-116.2144.5-176.3-68.777000111.1V28 L36 Y86 A88 F97V28-W100 HydrophobicContact CB-CH2 4.09Å; V28-W100 HydrophobicContact CB-CZ3 3.85Å; V28-W100 HydrophobicContact CG1-CH2 4.07Å; V28-W100 HydrophobicContact CG1-CZ3 4.11Å; V28-W100 HydrophobicContact CG2-CH2 3.77Å; V28-W100 HydrophobicContact CG2-CZ3 3.89Å; L36-W100 HydrophobicContact CD1-CH2 3.94Å; L36-W100 HydrophobicContact CD1-CZ2 4.4Å; Y86-W100 HydrophobicContact CD1-CE3 4.44Å; Y86-W100 HydrophobicContact CD2-CZ3 4.44Å; Y86-W100 HydrophobicContact CG-CE3 4.06Å; Y86-W100 HydrophobicContact CG-CZ3 4.15Å; A88-W100 HydrophobicContact CB-CD2 3.77Å; A88-W100 HydrophobicContact CB-CE3 3.93Å; A88-W100 HydrophobicContact CB-CG 4.16Å; A88-W100 HydrophobicContact CB-CZ2 4.42Å; A88-W100 HydrophobicContact CB-CZ3 4.31Å; F97-W100 HydrophobicContact CB-CH2 4.45Å; F97-W100 HydrophobicContact CB-CZ2 3.47Å; F97-W100 VanDerWaalsContact CB-CZ2 3.47Å; F97-W100 AromaticContact CD1-CH2 3.94Å; F97-W100 HydrophobicContact CD1-CH2 3.94Å; F97-W100 AromaticContact CD1-CZ2 3.78Å; F97-W100 HydrophobicContact CD1-CZ2 3.78Å; F97-W100 HydrophobicContact CG-CH2 4.39Å; F97-W100 AromaticContact CG-CZ2 3.81Å; F97-W100 HydrophobicContact CG-CZ2 3.81Å; F97-W100 PolarHBondContact O-NE1 3.05Å
101G94.5Very high88Confident26 Ų2672.3 Ų72.327%0.26843%0.428SS..  trans-72.5165.2161.900000111.3C87 G103C87-G101 PolarHBondContact O-N 2.6Å; G101-G103 PolarHBondContact O-N 3.42Å; G101-G103 VanDerWaalsContact O-N 3.14Å
102Q94.8Very high88.5Confident190 Ų19075.8 Ų75.889%0.88845%0.448SS*.  trans-64.7-16.6179.5-65.2-63.4-45.900113.7
103G95.8Very high89.3Confident27 Ų2774.4 Ų74.428%0.27843%0.434SS..  trans85.5151.4-175.800000112.6Y85 G101Y85-G103 CarbonylContact O-C 3.52Å; Y85-G103 VanDerWaalsContact O-CA 3.27Å; Y85-G103 WeakPolarHBondContact O-CA 3.38Å; G101-G103 PolarHBondContact O-N 3.42Å; G101-G103 VanDerWaalsContact O-N 3.14Å
104T96.8Very high89.8Confident69 Ų6972.6 Ų72.642%0.42342%0.416SS..EExtended strand (participates in β ladder)trans-123.6121.3176.9-59.30000108.8L11 Y85 V106L11-T104 HydrophobicContact CD2-CG2 4.03Å; Y85-T104 PolarHBondContact N-O 2.88Å; Y85-T104 PolarHBondContact O-N 2.99Å; T104-V106 PolarHBondContact O-N 3.32Å
105L96.9Very high90.9Very high122 Ų12275.9 Ų75.964%0.63943%0.43SS*.EExtended strand (participates in β ladder)trans-73.2121.6172.4178.763.2000109.5V84V84-L105 HydrophobicContact CG2-CD1 4.11Å
106V96.7Very high91.6Very high8 Ų877.9 Ų77.95%0.04843%0.433CS..EExtended strand (participates in β ladder)trans-108.6124.3166.4178.60000107V3 V9 L11 L77 S82 A83 Y85 T104 V108V3-V106 HydrophobicContact CG2-CG1 4.45Å; V9-V106 HydrophobicContact CG2-CG1 4.44Å; L11-V106 HydrophobicContact CD1-CG2 4.18Å; L11-V106 HydrophobicContact CD2-CG2 3.92Å; L77-V106 HydrophobicContact CD1-CG1 4.5Å; S82-V106 CarbonylContact C-O 3.57Å; S82-V106 VanDerWaalsContact CA-O 3.25Å; S82-V106 WeakPolarHBondContact CA-O 3.4Å; A83-V106 PolarHBondContact N-O 2.66Å; A83-V106 PolarHBondContact O-N 3.15Å; Y85-V106 HydrophobicContact CD2-CB 3.93Å; Y85-V106 HydrophobicContact CD2-CG2 3.7Å; Y85-V106 HydrophobicContact CE2-CB 3.82Å; Y85-V106 HydrophobicContact CE2-CG2 4.01Å; T104-V106 PolarHBondContact O-N 3.32Å; V106-V108 HydrophobicContact CG1-CG2 4.3Å
107T96.8Very high92.6Very high57 Ų5773.7 Ų73.735%0.3543%0.427SS..  trans-115.1126.1175.5-56.80000108.3P2 V3P2-T107 CarbonylContact C-O 3.6Å; P2-T107 WeakPolarHBondContact CA-O 3.48Å; P2-T107 HydrophobicContact CB-CG2 4.47Å; V3-T107 PolarHBondContact N-O 3.44Å
108V95.5Very high93.1Very high7 Ų774.8 Ų74.84%0.04244%0.439CS..BIsolated β-bridgetrans-110111.3177.4-173.10000108.4V3 P5 L77 T78 D81 S82 V106V3-V108 CarbonylContact O-C 3.59Å; V3-V108 VanDerWaalsContact O-CA 3.25Å; V3-V108 WeakPolarHBondContact O-CA 3.14Å; P5-V108 HydrophobicContact CB-CG1 4.47Å; P5-V108 HydrophobicContact CG-CG1 4.17Å; L77-V108 HydrophobicContact CB-CG1 4.23Å; L77-V108 HydrophobicContact CB-CG2 3.93Å; L77-V108 HydrophobicContact CD1-CG2 4.11Å; L77-V108 HydrophobicContact CG-CG2 4.43Å; T78-V108 WeakPolarHBondContact O-CB 3.34Å; T78-V108 WeakPolarHBondContact O-CG2 3.44Å; D81-V108 HydrophobicContact CB-CG2 4.29Å; S82-V108 PolarHBondContact OG-N 2.64Å; S82-V108 PolarHBondContact OG-O 3Å; V106-V108 HydrophobicContact CG1-CG2 4.3Å
109S92.7Very high93.7Very high51 Ų5177.3 Ų77.336%0.35745%0.445SS..  trans-140.3148.8-179.665.60000110.8P2 V3 P5P2-S109 WeakPolarHBondContact CB-OG 3.41Å; V3-S109 PolarHBondContact O-N 2.96Å; P5-S109 WeakPolarHBondContact CD-O 3.07Å
110A78.9Confident94Very high140 Ų14073 Ų73100%1.15744%0.441SS*.  trans-69.10173.700000111.6

Retrieved 110 of 110 residues in 24.8 ms (Link to these results)

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