G4VBV9_SCHMA Loading...

Ubiquitin-like protein NEDD8

AlphaFold DB , UniProt , Accession G4VBV9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 77 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
1M94.9Very high95.5Very high55 Ų5563.8 Ų63.827%0.27134%0.343SS..  0135.5075.2173.5-179.700108.2I3 D16 I17 Q19 V56 M61M1-I3 HydrophobicContact CE-CG2 4.11Å; M1-I3 HydrophobicContact CG-CG2 4.46Å; M1-D16 VanDerWaalsContact C-OD1 3.29Å; M1-D16 PolarHBondContact N-OD1 2.8Å; M1-I17 HydrophobicContact CE-CD1 3.75Å; M1-I17 HydrophobicContact CE-CG1 4.18Å; M1-I17 HydrophobicContact CG-CG1 4.06Å; M1-I17 WeakPolarHBondContact CG-O 3.42Å; M1-I17 PolarHBondContact N-O 2.86Å; M1-I17 PolarHBondContact O-N 2.88Å; M1-Q19 HydrophobicContact CE-CG 4.21Å; M1-Q19 HydrophobicContact SD-CG 3.98Å; M1-V56 HydrophobicContact CE-CG1 3.42Å; M1-V56 VanDerWaalsContact CE-CG1 3.42Å; M1-M61 HydrophobicContact CE-CB 4.19Å; M1-M61 HydrophobicContact CE-CG 4.21Å; M1-M61 HydrophobicContact CE-SD 4.44Å
2L96.5Very high95.6Very high94 Ų9465.5 Ų65.549%0.49235%0.347SS..EExtended strand (participates in β ladder)trans-84.3129.7179.7-69.5170.4000110.7I15 D16 G63 G64L2-I15 WeakPolarHBondContact CA-O 3.41Å; L2-D16 HydrophobicContact CD2-CB 3.9Å; L2-G63 CarbonylContact O-C 3.56Å; L2-G63 WeakPolarHBondContact O-CA 3.49Å; L2-G64 PolarHBondContact O-N 3.38Å
3I96.9Very high95.7Very high1 Ų161.4 Ų61.41%0.00533%0.325CS..EExtended strand (participates in β ladder)trans-123.3159.8171.659.6159.3000109.7M1 E14 I15 I17 I26 M61 I67M1-I3 HydrophobicContact CE-CG2 4.11Å; M1-I3 HydrophobicContact CG-CG2 4.46Å; I3-E14 CarbonylContact O-C 3.58Å; I3-E14 WeakPolarHBondContact O-CA 3.36Å; I3-I15 HydrophobicContact CG1-CB 4.15Å; I3-I15 WeakPolarHBondContact CG1-O 3.36Å; I3-I15 PolarHBondContact N-O 3.25Å; I3-I15 PolarHBondContact O-N 3.34Å; I3-I17 HydrophobicContact CD1-CD1 3.61Å; I3-I17 HydrophobicContact CD1-CG1 4.18Å; I3-I17 HydrophobicContact CG1-CD1 4.01Å; I3-I17 HydrophobicContact CG1-CG1 4.09Å; I3-I17 HydrophobicContact CG2-CD1 4.1Å; I3-I17 HydrophobicContact CG2-CG1 4.34Å; I3-I26 HydrophobicContact CD1-CD1 4.07Å; I3-I26 HydrophobicContact CD1-CG1 4.33Å; I3-I26 HydrophobicContact CD1-CG2 4.25Å; I3-M61 HydrophobicContact CB-SD 4.44Å; I3-M61 HydrophobicContact CD1-SD 4.2Å; I3-M61 HydrophobicContact CG2-CG 4.28Å; I3-M61 HydrophobicContact CG2-SD 3.76Å; I3-I67 HydrophobicContact CD1-CD1 3.47Å; I3-I67 VanDerWaalsContact CD1-CD1 3.47Å; I3-I67 HydrophobicContact CD1-CG1 4.36Å
4K97.8Very high95.8Very high66 Ų6664.6 Ų64.629%0.28734%0.337SS..EExtended strand (participates in β ladder)trans-106.8133.1175.3-70.3179.4167.4-155.30110.2E12 I13 E14 S65 V66 I67K4-E12 IonicContact NZ-OE2 2.84Å; K4-E12 PolarHBondContact NZ-OE2 2.82Å; K4-E12 VanDerWaalsContact NZ-OE2 3.08Å; K4-I13 CarbonylContact C-O 3.56Å; K4-I13 WeakPolarHBondContact CA-O 3.3Å; K4-E14 HydrophobicContact CG-CG 4.19Å; K4-S65 PolarHBondContact N-O 2.71Å; K4-V66 HydrophobicContact CB-CG2 4.17Å; K4-V66 HydrophobicContact CD-CG2 4.4Å; K4-V66 CarbonylContact O-C 3.56Å; K4-V66 WeakPolarHBondContact O-CA 3.21Å; K4-I67 PolarHBondContact O-N 3.25Å
5V97.7Very high95.8Very high0 Ų060.3 Ų60.30%032%0.315CS..EExtended strand (participates in β ladder)trans-108.2119.3169.5179.50000108.4E12 I13 I15 I26 I30 I67 L69V5-E12 CarbonylContact O-C 3.59Å; V5-E12 WeakPolarHBondContact O-CA 3.37Å; V5-I13 PolarHBondContact N-O 3.4Å; V5-I13 PolarHBondContact O-N 3.23Å; V5-I15 HydrophobicContact CB-CD1 4.29Å; V5-I15 HydrophobicContact CG2-CD1 3.47Å; V5-I15 VanDerWaalsContact CG2-CD1 3.47Å; V5-I15 HydrophobicContact CG2-CG1 4.11Å; V5-I26 HydrophobicContact CG2-CG2 4.46Å; V5-I30 HydrophobicContact CB-CD1 4.49Å; V5-I30 HydrophobicContact CG1-CD1 3.85Å; V5-I30 HydrophobicContact CG1-CG1 4.3Å; V5-I30 HydrophobicContact CG2-CD1 4.05Å; V5-I30 HydrophobicContact CG2-CG1 4.28Å; V5-I67 CarbonylContact C-O 3.6Å; V5-I67 WeakPolarHBondContact CA-O 3.35Å; V5-I67 HydrophobicContact CG2-CB 4.46Å; V5-L69 HydrophobicContact CG1-CB 3.63Å; V5-L69 HydrophobicContact CG1-CD2 4.41Å
6K97.8Very high95.9Very high68 Ų6862.6 Ų62.630%0.29633%0.327SS..EExtended strand (participates in β ladder)trans-104121179.1-169.4165.8-165.41440110.3K11 E12 V66 I67 H68 L69K6-K11 WeakPolarHBondContact CA-O 3.46Å; K6-E12 HydrophobicContact CB-CG 4.31Å; K6-E12 HydrophobicContact CD-CG 4.24Å; K6-E12 HydrophobicContact CG-CG 4.11Å; K6-E12 IonicContact NZ-OE1 2.65Å; K6-E12 PolarHBondContact NZ-OE1 2.82Å; K6-V66 HydrophobicContact CB-CG1 3.93Å; K6-I67 PolarHBondContact N-O 2.65Å; K6-H68 CarbonylContact O-C 3.55Å; K6-H68 WeakPolarHBondContact O-CA 3.45Å; K6-L69 PolarHBondContact O-N 2.7Å
7T94.9Very high95.9Very high19 Ų1959.1 Ų59.112%0.11731%0.309CS..EExtended strand (participates in β ladder)trans-80166.6176.272.50000111.3T9 G10 K11 I13 L69T7-T9 PolarHBondContact O-N 2.97Å; T7-T9 VanDerWaalsContact O-N 3.16Å; T7-T9 PolarHBondContact OG1-N 3.41Å; T7-T9 PolarHBondContact OG1-OG1 2.8Å; T7-G10 PolarHBondContact O-N 3.16Å; T7-K11 HydrophobicContact CG2-CB 4.42Å; T7-K11 PolarHBondContact N-O 3.34Å; T7-K11 PolarHBondContact OG1-N 3.48Å; T7-K11 PolarHBondContact OG1-O 3.42Å; T7-I13 HydrophobicContact CG2-CD1 4.17Å; T7-L69 HydrophobicContact CG2-CD2 4.27Å
8L91.9Very high95.9Very high135 Ų13562.7 Ų62.771%0.70732%0.324SS*.THydrogen-bonded Turntrans-58.3-23.8172.3-71.1174.6000114G10 V70L8-G10 VanDerWaalsContact C-N 3.25Å; L8-G10 PolarHBondContact O-N 3.4Å; L8-V70 HydrophobicContact CD1-CB 4.24Å; L8-V70 HydrophobicContact CD1-CG1 4.35Å; L8-V70 HydrophobicContact CD2-CG1 3.75Å; L8-V70 HydrophobicContact CG-CB 4.4Å; L8-V70 HydrophobicContact CG-CG1 4.06Å
9T92.4Very high96Very high125 Ų12564.2 Ų64.277%0.76733%0.33SS*.THydrogen-bonded Turntrans-81.1-5.5176.768.30000113.2T7 K11T7-T9 PolarHBondContact O-N 2.97Å; T7-T9 VanDerWaalsContact O-N 3.16Å; T7-T9 PolarHBondContact OG1-N 3.41Å; T7-T9 PolarHBondContact OG1-OG1 2.8Å; T9-K11 VanDerWaalsContact C-N 3.34Å
10G93.9Very high96Very high38 Ų3865.3 Ų65.339%0.39234%0.34SS..SBendtrans88.6-8.1-17600000114.7T7 L8 E12T7-G10 PolarHBondContact O-N 3.16Å; L8-G10 VanDerWaalsContact C-N 3.25Å; L8-G10 PolarHBondContact O-N 3.4Å; G10-E12 PolarHBondContact O-N 3.19Å
11K95.6Very high96.1Very high101 Ų10164 Ų6444%0.43933%0.333SS..  trans-58.9130.8172.5-177.1-179.5174.3-170.40110.4K6 T7 T9 I13 E34K6-K11 WeakPolarHBondContact CA-O 3.46Å; T7-K11 HydrophobicContact CG2-CB 4.42Å; T7-K11 PolarHBondContact N-O 3.34Å; T7-K11 PolarHBondContact OG1-N 3.48Å; T7-K11 PolarHBondContact OG1-O 3.42Å; T9-K11 VanDerWaalsContact C-N 3.34Å; K11-I13 HydrophobicContact CG-CG1 4.5Å; K11-E34 VanDerWaalsContact CE-OE1 3.3Å; K11-E34 WeakPolarHBondContact CE-OE1 3.32Å; K11-E34 IonicContact NZ-OE1 2.71Å; K11-E34 PolarHBondContact NZ-OE1 3.42Å; K11-E34 IonicContact NZ-OE2 3.8Å; K11-E34 PolarHBondContact NZ-OE2 3.08Å
12E97.2Very high96.2Very high84 Ų8465.5 Ų65.539%0.39334%0.338SS..EExtended strand (participates in β ladder)trans-106.5135.8174.8-67.2-176-174.700110.3K4 V5 K6 G10K4-E12 IonicContact NZ-OE2 2.84Å; K4-E12 PolarHBondContact NZ-OE2 2.82Å; K4-E12 VanDerWaalsContact NZ-OE2 3.08Å; V5-E12 CarbonylContact O-C 3.59Å; V5-E12 WeakPolarHBondContact O-CA 3.37Å; K6-E12 HydrophobicContact CB-CG 4.31Å; K6-E12 HydrophobicContact CD-CG 4.24Å; K6-E12 HydrophobicContact CG-CG 4.11Å; K6-E12 IonicContact NZ-OE1 2.65Å; K6-E12 PolarHBondContact NZ-OE1 2.82Å; G10-E12 PolarHBondContact O-N 3.19Å
13I96.1Very high96.3Very high12 Ų1261 Ų616%0.06232%0.315CS..EExtended strand (participates in β ladder)trans-126.5129.4180-53.5149.3000107.7K4 V5 T7 K11 I15 K33 E34K4-I13 CarbonylContact C-O 3.56Å; K4-I13 WeakPolarHBondContact CA-O 3.3Å; V5-I13 PolarHBondContact N-O 3.4Å; V5-I13 PolarHBondContact O-N 3.23Å; T7-I13 HydrophobicContact CG2-CD1 4.17Å; K11-I13 HydrophobicContact CG-CG1 4.5Å; I13-I15 HydrophobicContact CG2-CG1 4.36Å; I13-K33 HydrophobicContact CG2-CB 4.35Å; I13-K33 HydrophobicContact CG2-CD 3.58Å; I13-E34 HydrophobicContact CD1-CG 3.3Å; I13-E34 WeakPolarHBondContact CD1-OE1 3.37Å; I13-E34 HydrophobicContact CG1-CG 4.36Å
14E97.2Very high96.3Very high106 Ų10665.1 Ų65.150%0.49533%0.334SS..EExtended strand (participates in β ladder)trans-87.9136.2174.8-68.5-171.9160.200111I3 K4 K33I3-E14 CarbonylContact O-C 3.58Å; I3-E14 WeakPolarHBondContact O-CA 3.36Å; K4-E14 HydrophobicContact CG-CG 4.19Å; E14-K33 PolarHBondContact O-NZ 3.08Å
15I96.5Very high96.3Very high1 Ų165.7 Ų65.71%0.00533%0.334CS..EExtended strand (participates in β ladder)trans-132.4133.5-179.8-49-173.5000109L2 I3 V5 I13 I17 I26 R29 I30L2-I15 WeakPolarHBondContact CA-O 3.41Å; I3-I15 HydrophobicContact CG1-CB 4.15Å; I3-I15 WeakPolarHBondContact CG1-O 3.36Å; I3-I15 PolarHBondContact N-O 3.25Å; I3-I15 PolarHBondContact O-N 3.34Å; V5-I15 HydrophobicContact CB-CD1 4.29Å; V5-I15 HydrophobicContact CG2-CD1 3.47Å; V5-I15 VanDerWaalsContact CG2-CD1 3.47Å; V5-I15 HydrophobicContact CG2-CG1 4.11Å; I13-I15 HydrophobicContact CG2-CG1 4.36Å; I15-I17 HydrophobicContact CG2-CG2 3.98Å; I15-I26 HydrophobicContact CD1-CG2 4.37Å; I15-R29 HydrophobicContact CD1-CB 4.19Å; I15-R29 HydrophobicContact CG2-CB 3.38Å; I15-R29 HydrophobicContact CG2-CG 3.65Å; I15-I30 HydrophobicContact CD1-CD1 4.29Å; I15-I30 HydrophobicContact CD1-CG1 3.43Å; I15-I30 VanDerWaalsContact CD1-CG1 3.43Å
16D96.4Very high96.3Very high96 Ų9665.7 Ų65.751%0.51333%0.334SS..EExtended strand (participates in β ladder)trans-94.6127.2172.1-165.116.9000110.5M1 L2M1-D16 VanDerWaalsContact C-OD1 3.29Å; M1-D16 PolarHBondContact N-OD1 2.8Å; L2-D16 HydrophobicContact CD2-CB 3.9Å
17I96.5Very high96.2Very high4 Ų463.2 Ų63.22%0.02132%0.324CS..  trans-144.1158.2-177.355.6160.5000111.7M1 I3 I15 I26 V56M1-I17 HydrophobicContact CE-CD1 3.75Å; M1-I17 HydrophobicContact CE-CG1 4.18Å; M1-I17 HydrophobicContact CG-CG1 4.06Å; M1-I17 WeakPolarHBondContact CG-O 3.42Å; M1-I17 PolarHBondContact N-O 2.86Å; M1-I17 PolarHBondContact O-N 2.88Å; I3-I17 HydrophobicContact CD1-CD1 3.61Å; I3-I17 HydrophobicContact CD1-CG1 4.18Å; I3-I17 HydrophobicContact CG1-CD1 4.01Å; I3-I17 HydrophobicContact CG1-CG1 4.09Å; I3-I17 HydrophobicContact CG2-CD1 4.1Å; I3-I17 HydrophobicContact CG2-CG1 4.34Å; I15-I17 HydrophobicContact CG2-CG2 3.98Å; I17-I26 HydrophobicContact CD1-CD1 3.99Å; I17-I26 HydrophobicContact CD1-CG1 4.09Å; I17-I26 HydrophobicContact CG2-CG1 4.02Å; I17-V56 HydrophobicContact CD1-CB 4.34Å; I17-V56 HydrophobicContact CD1-CG1 3.76Å; I17-V56 HydrophobicContact CD1-CG2 3.92Å
18E97Very high96.4Very high124 Ų12465.6 Ų65.658%0.57933%0.333SS*.  trans-94.6156.6170.9-61.9-171.117900111.7T20 D21E18-T20 PolarHBondContact O-N 2.94Å; E18-T20 PolarHBondContact OE2-OG1 2.9Å; E18-D21 PolarHBondContact N-OD2 2.89Å; E18-D21 WeakPolarHBondContact O-CB 3.34Å; E18-D21 PolarHBondContact O-N 2.83Å; E18-D21 VanDerWaalsContact O-N 3.14Å
19Q96.1Very high96.6Very high91 Ų9162.9 Ų62.943%0.42531%0.313SS..THydrogen-bonded Turntrans-66.9-23.9175.4-79.5-147.7-16.800113M1 D21 Q57 M61M1-Q19 HydrophobicContact CE-CG 4.21Å; M1-Q19 HydrophobicContact SD-CG 3.98Å; Q19-D21 VanDerWaalsContact C-N 3.35Å; Q19-Q57 HydrophobicContact CB-CB 4.16Å; Q19-Q57 WeakPolarHBondContact O-CB 3.19Å; Q19-Q57 WeakPolarHBondContact O-CG 3.39Å; Q19-Q57 PolarHBondContact O-N 2.79Å; Q19-Q57 VanDerWaalsContact O-N 3.08Å; Q19-M61 PolarHBondContact NE2-O 3.08Å
20T97Very high96.8Very high86 Ų8656.9 Ų56.953%0.52828%0.277SS..THydrogen-bonded Turntrans-82.9-8174.739.40000113.4E18 L55E18-T20 PolarHBondContact O-N 2.94Å; E18-T20 PolarHBondContact OE2-OG1 2.9Å; T20-L55 WeakPolarHBondContact O-CD2 3.32Å
21D97.6Very high97Very high39 Ų3959 Ų5921%0.20928%0.277CS..SBendtrans-69.9149.9175.2-75.2-27.2000110.9E18 Q19 R25 L55 V56E18-D21 PolarHBondContact N-OD2 2.89Å; E18-D21 WeakPolarHBondContact O-CB 3.34Å; E18-D21 PolarHBondContact O-N 2.83Å; E18-D21 VanDerWaalsContact O-N 3.14Å; Q19-D21 VanDerWaalsContact C-N 3.35Å; D21-R25 HydrophobicContact CB-CB 4.06Å; D21-R25 HydrophobicContact CB-CG 4.17Å; D21-L55 CarbonylContact O-C 3.55Å; D21-L55 WeakPolarHBondContact O-CA 3.41Å; D21-V56 WeakPolarHBondContact O-CG2 3.45Å; D21-V56 PolarHBondContact O-N 2.94Å
22K97.9Very high97Very high86 Ų8660 Ų6037%0.37428%0.283SS..BIsolated β-bridgetrans-76.5157.7166.5-74.3-174.4177.8-172.90111E24 R25 E53 K54 L55K22-E24 HydrophobicContact CB-CB 4.46Å; K22-E24 PolarHBondContact O-N 3.08Å; K22-R25 VanDerWaalsContact O-CB 3.23Å; K22-R25 WeakPolarHBondContact O-CB 3.43Å; K22-R25 PolarHBondContact O-N 3.32Å; K22-E53 IonicContact NZ-OE2 2.71Å; K22-E53 PolarHBondContact NZ-OE2 3.23Å; K22-K54 CarbonylContact C-O 3.58Å; K22-K54 WeakPolarHBondContact CA-O 3.42Å; K22-L55 HydrophobicContact CG-CD2 3.95Å
23V97.7Very high96.9Very high0 Ų061.5 Ų61.50%029%0.288CS..Hα-helixtrans-60.8-31.9173.3172.60000112.1R25 I26 K27 L43 M50 N51 D52 K54 Y59V23-R25 PolarHBondContact O-N 3.32Å; V23-I26 WeakPolarHBondContact O-CB 3.48Å; V23-I26 PolarHBondContact O-N 3.23Å; V23-K27 PolarHBondContact O-N 2.86Å; V23-L43 HydrophobicContact CG1-CD1 4.01Å; V23-M50 HydrophobicContact CG1-CB 3.75Å; V23-M50 HydrophobicContact CG1-CE 4.43Å; V23-M50 HydrophobicContact CG2-CB 4.14Å; V23-M50 HydrophobicContact CG2-CE 3.61Å; V23-N51 VanDerWaalsContact CB-O 3.28Å; V23-N51 WeakPolarHBondContact CB-O 3.47Å; V23-N51 WeakPolarHBondContact CG2-O 3.38Å; V23-D52 PolarHBondContact N-O 2.66Å; V23-K54 WeakPolarHBondContact CG2-O 3.37Å; V23-K54 PolarHBondContact N-O 3.12Å; V23-Y59 HydrophobicContact CG2-CD2 4.24Å; V23-Y59 HydrophobicContact CG2-CE2 3.71Å
24E97.6Very high96.8Very high86 Ų8663.8 Ų63.840%0.40230%0.298SS..Hα-helixtrans-51.6-39.8172.2-174.1171.3-139.800112.2K22 I26 K27 E28 D52K22-E24 HydrophobicContact CB-CB 4.46Å; K22-E24 PolarHBondContact O-N 3.08Å; E24-I26 VanDerWaalsContact C-N 3.29Å; E24-I26 PolarHBondContact O-N 3.42Å; E24-K27 WeakPolarHBondContact O-CA 3.49Å; E24-K27 WeakPolarHBondContact O-CB 3.4Å; E24-K27 PolarHBondContact O-N 3.01Å; E24-E28 PolarHBondContact O-N 3.44Å; E24-D52 HydrophobicContact CB-CB 4.29Å; E24-D52 PolarHBondContact N-O 3.5Å
25R97.3Very high96.7Very high79 Ų7961.5 Ų61.530%0.29830%0.304SS..Hα-helixtrans-60.1-38.7176.9-173.155.5171.81622.4112.5D21 K22 V23 K27 E28 R29D21-R25 HydrophobicContact CB-CB 4.06Å; D21-R25 HydrophobicContact CB-CG 4.17Å; K22-R25 VanDerWaalsContact O-CB 3.23Å; K22-R25 WeakPolarHBondContact O-CB 3.43Å; K22-R25 PolarHBondContact O-N 3.32Å; V23-R25 PolarHBondContact O-N 3.32Å; R25-K27 VanDerWaalsContact C-N 3.28Å; R25-K27 PolarHBondContact O-N 2.71Å; R25-E28 VanDerWaalsContact CD-OE2 3.23Å; R25-E28 WeakPolarHBondContact CD-OE2 3.41Å; R25-E28 IonicContact CZ-OE2 3.96Å; R25-E28 IonicContact NE-OE2 2.83Å; R25-E28 IonicContact NH1-OE2 3.08Å; R25-E28 PolarHBondContact NH1-OE2 3.46Å; R25-E28 PolarHBondContact O-N 2.91Å; R25-R29 VanDerWaalsContact O-CG 3.29Å; R25-R29 WeakPolarHBondContact O-CG 3.49Å; R25-R29 PolarHBondContact O-N 3.47Å; R25-R29 VanDerWaalsContact O-N 3.08Å
26I97Very high96.5Very high0 Ų063 Ų630%031%0.311CS..Hα-helixtrans-61.4-41.7175.2-60171.6000109.8I3 V5 I15 I17 V23 E24 R29 I30 L43 M50 V56 I67I3-I26 HydrophobicContact CD1-CD1 4.07Å; I3-I26 HydrophobicContact CD1-CG1 4.33Å; I3-I26 HydrophobicContact CD1-CG2 4.25Å; V5-I26 HydrophobicContact CG2-CG2 4.46Å; I15-I26 HydrophobicContact CD1-CG2 4.37Å; I17-I26 HydrophobicContact CD1-CD1 3.99Å; I17-I26 HydrophobicContact CD1-CG1 4.09Å; I17-I26 HydrophobicContact CG2-CG1 4.02Å; V23-I26 WeakPolarHBondContact O-CB 3.48Å; V23-I26 PolarHBondContact O-N 3.23Å; E24-I26 VanDerWaalsContact C-N 3.29Å; E24-I26 PolarHBondContact O-N 3.42Å; I26-R29 PolarHBondContact O-N 2.69Å; I26-I30 HydrophobicContact CG2-CD1 3.95Å; I26-I30 VanDerWaalsContact O-CG1 3.3Å; I26-I30 WeakPolarHBondContact O-CG1 3.44Å; I26-I30 PolarHBondContact O-N 3.25Å; I26-L43 HydrophobicContact CB-CD1 3.96Å; I26-L43 HydrophobicContact CG2-CD1 3.66Å; I26-M50 HydrophobicContact CD1-CE 4.4Å; I26-V56 HydrophobicContact CD1-CG2 3.73Å; I26-V56 HydrophobicContact CG1-CG2 4.34Å; I26-I67 HydrophobicContact CD1-CD1 3.85Å; I26-I67 HydrophobicContact CG2-CD1 4.34Å
27K97.4Very high96.5Very high16 Ų1660.5 Ų60.57%0.0730%0.3CS..Hα-helixtrans-66.5-42.1-179.9-66.3-179.8165-175.30112.7V23 E24 R25 R29 I30 E31 P38 Q41 L43 D52V23-K27 PolarHBondContact O-N 2.86Å; E24-K27 WeakPolarHBondContact O-CA 3.49Å; E24-K27 WeakPolarHBondContact O-CB 3.4Å; E24-K27 PolarHBondContact O-N 3.01Å; R25-K27 VanDerWaalsContact C-N 3.28Å; R25-K27 PolarHBondContact O-N 2.71Å; K27-R29 VanDerWaalsContact C-N 3.31Å; K27-R29 PolarHBondContact O-N 2.86Å; K27-I30 WeakPolarHBondContact O-CB 3.33Å; K27-I30 PolarHBondContact O-N 2.79Å; K27-E31 PolarHBondContact O-N 2.89Å; K27-P38 HydrophobicContact CB-CB 3.87Å; K27-P38 HydrophobicContact CB-CG 4.27Å; K27-P38 HydrophobicContact CD-CB 4.14Å; K27-P38 PolarHBondContact NZ-O 2.98Å; K27-Q41 VanDerWaalsContact CA-OE1 3.24Å; K27-Q41 HydrophobicContact CD-CB 4.38Å; K27-Q41 WeakPolarHBondContact CE-O 3.29Å; K27-Q41 HydrophobicContact CG-CB 4.28Å; K27-Q41 PolarHBondContact NZ-O 2.73Å; K27-Q41 PolarHBondContact O-NE2 2.9Å; K27-Q41 PolarHBondContact O-OE1 3.12Å; K27-L43 HydrophobicContact CG-CD1 3.72Å; K27-L43 HydrophobicContact CG-CG 4.21Å; K27-D52 WeakPolarHBondContact CE-OD1 3.37Å; K27-D52 IonicContact NZ-OD1 3.08Å; K27-D52 PolarHBondContact NZ-OD1 3.41Å; K27-D52 IonicContact NZ-OD2 2.7Å; K27-D52 PolarHBondContact NZ-OD2 3.06Å
28E97.5Very high96.4Very high68 Ų6861.7 Ų61.732%0.31831%0.308SS..Hα-helixtrans-57.2-46.4173-66.2174.4169.200110.9E24 R25 I30 E31 E32E24-E28 PolarHBondContact O-N 3.44Å; R25-E28 VanDerWaalsContact CD-OE2 3.23Å; R25-E28 WeakPolarHBondContact CD-OE2 3.41Å; R25-E28 IonicContact CZ-OE2 3.96Å; R25-E28 IonicContact NE-OE2 2.83Å; R25-E28 IonicContact NH1-OE2 3.08Å; R25-E28 PolarHBondContact NH1-OE2 3.46Å; R25-E28 PolarHBondContact O-N 2.91Å; E28-I30 VanDerWaalsContact C-N 3.28Å; E28-I30 PolarHBondContact O-N 3.18Å; E28-E31 WeakPolarHBondContact O-CB 3.39Å; E28-E31 PolarHBondContact O-N 3.01Å; E28-E31 VanDerWaalsContact O-N 3.08Å; E28-E32 WeakPolarHBondContact O-CG 3.34Å; E28-E32 PolarHBondContact O-N 2.86Å
29R97.1Very high96.3Very high78 Ų7862.7 Ų62.729%0.29431%0.313SS..Hα-helixtrans-62.5-34.1177.2-68-59.7-159.5-179.33.7113.2I15 R25 I26 K27 E32 K33I15-R29 HydrophobicContact CD1-CB 4.19Å; I15-R29 HydrophobicContact CG2-CB 3.38Å; I15-R29 HydrophobicContact CG2-CG 3.65Å; R25-R29 VanDerWaalsContact O-CG 3.29Å; R25-R29 WeakPolarHBondContact O-CG 3.49Å; R25-R29 PolarHBondContact O-N 3.47Å; R25-R29 VanDerWaalsContact O-N 3.08Å; I26-R29 PolarHBondContact O-N 2.69Å; K27-R29 VanDerWaalsContact C-N 3.31Å; K27-R29 PolarHBondContact O-N 2.86Å; R29-E32 WeakPolarHBondContact CD-OE2 3.37Å; R29-E32 IonicContact NH1-OE2 2.73Å; R29-E32 PolarHBondContact NH1-OE2 2.81Å; R29-E32 VanDerWaalsContact NH1-OE2 3.08Å; R29-K33 WeakPolarHBondContact O-CG 3.44Å; R29-K33 PolarHBondContact O-N 2.86Å
30I96.6Very high96.2Very high0 Ų063 Ų630%031%0.314CS..Hα-helixtrans-68.8-41.2173.6-68.3163.7000110.1V5 I15 I26 K27 E28 K33 E34 L43 L69V5-I30 HydrophobicContact CB-CD1 4.49Å; V5-I30 HydrophobicContact CG1-CD1 3.85Å; V5-I30 HydrophobicContact CG1-CG1 4.3Å; V5-I30 HydrophobicContact CG2-CD1 4.05Å; V5-I30 HydrophobicContact CG2-CG1 4.28Å; I15-I30 HydrophobicContact CD1-CD1 4.29Å; I15-I30 HydrophobicContact CD1-CG1 3.43Å; I15-I30 VanDerWaalsContact CD1-CG1 3.43Å; I26-I30 HydrophobicContact CG2-CD1 3.95Å; I26-I30 VanDerWaalsContact O-CG1 3.3Å; I26-I30 WeakPolarHBondContact O-CG1 3.44Å; I26-I30 PolarHBondContact O-N 3.25Å; K27-I30 WeakPolarHBondContact O-CB 3.33Å; K27-I30 PolarHBondContact O-N 2.79Å; E28-I30 VanDerWaalsContact C-N 3.28Å; E28-I30 PolarHBondContact O-N 3.18Å; I30-K33 PolarHBondContact O-N 2.84Å; I30-E34 WeakPolarHBondContact O-CB 3.23Å; I30-E34 PolarHBondContact O-N 3.32Å; I30-L43 HydrophobicContact CD1-CD1 4.3Å; I30-L43 HydrophobicContact CD1-CD2 3.54Å; I30-L69 HydrophobicContact CG2-CD2 3.79Å
31E97Very high96.2Very high83 Ų8359.1 Ų59.139%0.38829%0.29SS..Hα-helixtrans-60.8-46.4175.9-177.6176.3-14600111.1K27 E28 K33 G35 I36 P38K27-E31 PolarHBondContact O-N 2.89Å; E28-E31 WeakPolarHBondContact O-CB 3.39Å; E28-E31 PolarHBondContact O-N 3.01Å; E28-E31 VanDerWaalsContact O-N 3.08Å; E31-K33 PolarHBondContact O-N 2.85Å; E31-G35 WeakPolarHBondContact O-CA 3.47Å; E31-G35 PolarHBondContact O-N 3.43Å; E31-I36 WeakPolarHBondContact CA-O 3.3Å; E31-I36 WeakPolarHBondContact CB-O 3.34Å; E31-P38 VanDerWaalsContact CD-CD 3.45Å; E31-P38 WeakPolarHBondContact OE2-CD 3.36Å
32E96.3Very high96.1Very high121 Ų12162 Ų6257%0.56530%0.298SS*.Hα-helixtrans-55.4-35.3176.1-72.3172.8-176.600112.5E28 R29E28-E32 WeakPolarHBondContact O-CG 3.34Å; E28-E32 PolarHBondContact O-N 2.86Å; R29-E32 WeakPolarHBondContact CD-OE2 3.37Å; R29-E32 IonicContact NH1-OE2 2.73Å; R29-E32 PolarHBondContact NH1-OE2 2.81Å; R29-E32 VanDerWaalsContact NH1-OE2 3.08Å
33K95Very high96.1Very high115 Ų11558 Ų5850%0.528%0.281SS..Hα-helixtrans-94.3-35.1-174.3-69.6-171176.9-151.90114.6I13 E14 R29 I30 E31I13-K33 HydrophobicContact CG2-CB 4.35Å; I13-K33 HydrophobicContact CG2-CD 3.58Å; E14-K33 PolarHBondContact O-NZ 3.08Å; R29-K33 WeakPolarHBondContact O-CG 3.44Å; R29-K33 PolarHBondContact O-N 2.86Å; I30-K33 PolarHBondContact O-N 2.84Å; E31-K33 PolarHBondContact O-N 2.85Å
34E94Very high96Very high60 Ų6060.2 Ų60.228%0.2829%0.292SS..Hα-helixtrans-117.6-9-172.5-60.8-65127.500113.5K11 I13 I30 I36K11-E34 VanDerWaalsContact CE-OE1 3.3Å; K11-E34 WeakPolarHBondContact CE-OE1 3.32Å; K11-E34 IonicContact NZ-OE1 2.71Å; K11-E34 PolarHBondContact NZ-OE1 3.42Å; K11-E34 IonicContact NZ-OE2 3.8Å; K11-E34 PolarHBondContact NZ-OE2 3.08Å; I13-E34 HydrophobicContact CD1-CG 3.3Å; I13-E34 WeakPolarHBondContact CD1-OE1 3.37Å; I13-E34 HydrophobicContact CG1-CG 4.36Å; I30-E34 WeakPolarHBondContact O-CB 3.23Å; I30-E34 PolarHBondContact O-N 3.32Å; E34-I36 VanDerWaalsContact C-N 3.28Å; E34-I36 HydrophobicContact CB-CD1 3.76Å; E34-I36 HydrophobicContact CB-CG1 4Å; E34-I36 PolarHBondContact O-N 3Å
35G94.8Very high96Very high59 Ų5957.2 Ų57.261%0.60828%0.278SS*.  trans70.819.6-178.100000114.4E31 P37E31-G35 WeakPolarHBondContact O-CA 3.47Å; E31-G35 PolarHBondContact O-N 3.43Å; G35-P37 WeakPolarHBondContact O-CD 3.29Å
36I93.6Very high95.9Very high31 Ų3158.1 Ų58.116%0.15930%0.296CS..  trans-94.7117.6-178.8-57.9164.1000108.8E31 E34 Q40 Q41 L69 L71E31-I36 WeakPolarHBondContact CA-O 3.3Å; E31-I36 WeakPolarHBondContact CB-O 3.34Å; E34-I36 VanDerWaalsContact C-N 3.28Å; E34-I36 HydrophobicContact CB-CD1 3.76Å; E34-I36 HydrophobicContact CB-CG1 4Å; E34-I36 PolarHBondContact O-N 3Å; I36-Q40 HydrophobicContact CG2-CB 4.24Å; I36-Q41 HydrophobicContact CB-CG 4.36Å; I36-Q41 HydrophobicContact CG2-CG 3.67Å; I36-Q41 PolarHBondContact O-NE2 2.86Å; I36-L69 HydrophobicContact CD1-CD2 4.02Å; I36-L71 HydrophobicContact CD1-CD2 4.17Å; I36-L71 HydrophobicContact CG2-CD2 3.55Å
37P95.1Very high95.8Very high44 Ų4461.7 Ų61.729%0.28633%0.333SS..  trans-61.2140.8-179.5-25.634.3000113.4G35 Q39 Q40 Q41G35-P37 WeakPolarHBondContact O-CD 3.29Å; P37-Q39 PolarHBondContact O-N 3.31Å; P37-Q40 HydrophobicContact CB-CG 4.48Å; P37-Q40 WeakPolarHBondContact O-CB 3.43Å; P37-Q40 PolarHBondContact O-N 2.99Å; P37-Q41 WeakPolarHBondContact O-CG 3.43Å; P37-Q41 PolarHBondContact O-N 3.44Å
38P95.7Very high95.7Very high29 Ų2968.1 Ų68.119%0.18836%0.361CS..G310 helixtrans-52.2-32.4-177.1-32.436.1000115.1K27 E31 Q40 Q41K27-P38 HydrophobicContact CB-CB 3.87Å; K27-P38 HydrophobicContact CB-CG 4.27Å; K27-P38 HydrophobicContact CD-CB 4.14Å; K27-P38 PolarHBondContact NZ-O 2.98Å; E31-P38 VanDerWaalsContact CD-CD 3.45Å; E31-P38 WeakPolarHBondContact OE2-CD 3.36Å; P38-Q40 VanDerWaalsContact C-N 3.28Å; P38-Q40 PolarHBondContact O-N 2.83Å; P38-Q41 WeakPolarHBondContact O-CB 2.99Å; P38-Q41 PolarHBondContact O-N 3.31Å; P38-Q41 VanDerWaalsContact O-N 3.12Å
39Q93.1Very high95.7Very high145 Ų14570.5 Ų70.568%0.67837%0.372SS*.G310 helixtrans-69.7-25.5179.4-59.1169.1800112.9P37 Q41P37-Q39 PolarHBondContact O-N 3.31Å; Q39-Q41 VanDerWaalsContact C-N 3.35Å
40Q94.6Very high95.7Very high98 Ų9867.1 Ų67.146%0.45836%0.36SS..G310 helixtrans-88-8.6174.3-61.7-177.7-6.300111.7I36 P37 P38 L71 S72I36-Q40 HydrophobicContact CG2-CB 4.24Å; P37-Q40 HydrophobicContact CB-CG 4.48Å; P37-Q40 WeakPolarHBondContact O-CB 3.43Å; P37-Q40 PolarHBondContact O-N 2.99Å; P38-Q40 VanDerWaalsContact C-N 3.28Å; P38-Q40 PolarHBondContact O-N 2.83Å; Q40-L71 CarbonylContact O-C 3.52Å; Q40-L71 WeakPolarHBondContact O-CA 3.43Å; Q40-S72 PolarHBondContact O-N 2.89Å
41Q96.4Very high95.7Very high5 Ų571.3 Ų71.32%0.02338%0.382CS..EExtended strand (participates in β ladder)trans-92.9131-177.9-59.6179.635.700111.7K27 I36 P37 P38 Q39 L69K27-Q41 VanDerWaalsContact CA-OE1 3.24Å; K27-Q41 HydrophobicContact CD-CB 4.38Å; K27-Q41 WeakPolarHBondContact CE-O 3.29Å; K27-Q41 HydrophobicContact CG-CB 4.28Å; K27-Q41 PolarHBondContact NZ-O 2.73Å; K27-Q41 PolarHBondContact O-NE2 2.9Å; K27-Q41 PolarHBondContact O-OE1 3.12Å; I36-Q41 HydrophobicContact CB-CG 4.36Å; I36-Q41 HydrophobicContact CG2-CG 3.67Å; I36-Q41 PolarHBondContact O-NE2 2.86Å; P37-Q41 WeakPolarHBondContact O-CG 3.43Å; P37-Q41 PolarHBondContact O-N 3.44Å; P38-Q41 WeakPolarHBondContact O-CB 2.99Å; P38-Q41 PolarHBondContact O-N 3.31Å; P38-Q41 VanDerWaalsContact O-N 3.12Å; Q39-Q41 VanDerWaalsContact C-N 3.35Å; Q41-L69 HydrophobicContact CB-CD1 3.75Å; Q41-L69 HydrophobicContact CG-CD1 3.93Å
42R96.4Very high95.7Very high100 Ų10069.8 Ų69.838%0.37738%0.377SS..EExtended strand (participates in β ladder)trans-121.1116.5166.1-177.1-174.3-53.6-170.36.1108.9Q49 V70 S72R42-Q49 HydrophobicContact CG-CG 3.89Å; R42-V70 HydrophobicContact CB-CG2 3.64Å; R42-V70 HydrophobicContact CG-CG2 3.93Å; R42-V70 PolarHBondContact N-O 2.85Å; R42-V70 PolarHBondContact O-N 3.34Å; R42-S72 PolarHBondContact NE-OG 3.08Å; R42-S72 PolarHBondContact NH2-OG 2.71Å
43L97.3Very high95.8Very high1 Ų169.8 Ų69.81%0.00538%0.377CS..EExtended strand (participates in β ladder)trans-95.4131.9179.9-58.3-176.8000109.9V23 I26 K27 I30 Q49 M50 I67 L69V23-L43 HydrophobicContact CG1-CD1 4.01Å; I26-L43 HydrophobicContact CB-CD1 3.96Å; I26-L43 HydrophobicContact CG2-CD1 3.66Å; K27-L43 HydrophobicContact CG-CD1 3.72Å; K27-L43 HydrophobicContact CG-CG 4.21Å; I30-L43 HydrophobicContact CD1-CD1 4.3Å; I30-L43 HydrophobicContact CD1-CD2 3.54Å; L43-Q49 WeakPolarHBondContact O-CA 3.34Å; L43-M50 HydrophobicContact CB-CB 4.21Å; L43-M50 HydrophobicContact CB-CG 4.35Å; L43-M50 HydrophobicContact CB-SD 4.02Å; L43-M50 PolarHBondContact O-N 3.21Å; L43-I67 HydrophobicContact CB-CG2 3.92Å; L43-I67 HydrophobicContact CD2-CG2 4.22Å; L43-L69 HydrophobicContact CD2-CB 4.28Å; L43-L69 HydrophobicContact CD2-CD1 3.75Å
44I97.4Very high95.9Very high46 Ų4668.2 Ų68.224%0.23637%0.37CS..EExtended strand (participates in β ladder)trans-124.8123.1-179.2-56.9171.5000108.6K48 H68 V70I44-K48 WeakPolarHBondContact CA-O 3.41Å; I44-H68 HydrophobicContact CB-CB 4.33Å; I44-H68 PolarHBondContact N-O 3.5Å; I44-H68 PolarHBondContact O-N 3.25Å; I44-V70 HydrophobicContact CD1-CG1 4.06Å; I44-V70 HydrophobicContact CD1-CG2 3.96Å
45F97.2Very high96.1Very high24 Ų2467.8 Ų67.811%0.10537%0.369CS..EExtended strand (participates in β ladder)trans-128.8131175.1-176.9-111.6000110G47 K48 M50 Y59 M61 V66 I67F45-G47 PolarHBondContact O-N 2.77Å; F45-K48 PolarHBondContact N-O 3.21Å; F45-K48 PolarHBondContact O-N 2.9Å; F45-M50 HydrophobicContact CB-CG 4.05Å; F45-M50 HydrophobicContact CB-SD 3.72Å; F45-Y59 WeakPolarHBondContact CE1-O 3.17Å; F45-M61 HydrophobicContact CB-CE 4.22Å; F45-M61 HydrophobicContact CD1-CE 3.96Å; F45-M61 HydrophobicContact CD2-CE 3.94Å; F45-M61 HydrophobicContact CE1-CB 4.35Å; F45-M61 HydrophobicContact CE1-CE 4.31Å; F45-M61 HydrophobicContact CE1-CG 4.49Å; F45-M61 HydrophobicContact CE2-CE 4.31Å; F45-M61 HydrophobicContact CE2-CG 4.37Å; F45-M61 HydrophobicContact CG-CE 3.76Å; F45-M61 HydrophobicContact CZ-CB 4.4Å; F45-M61 HydrophobicContact CZ-CE 4.47Å; F45-M61 HydrophobicContact CZ-CG 4.14Å; F45-V66 WeakPolarHBondContact CD2-O 3.41Å; F45-I67 HydrophobicContact CD2-CG1 4.24Å
46S94.9Very high96.2Very high98 Ų9865 Ų6569%0.68534%0.34SS*.THydrogen-bonded Turntrans49.843.2-177.8-60.10000113.4K48S46-K48 PolarHBondContact O-N 2.95Å
47G94.8Very high96.3Very high75 Ų7567.7 Ų67.777%0.77335%0.352SS*.THydrogen-bonded Turntrans72.13.2-179.400000115.4F45F45-G47 PolarHBondContact O-N 2.77Å
48K95.7Very high96.4Very high151 Ų15170.2 Ų70.266%0.65736%0.36SS*.EExtended strand (participates in β ladder)trans-112.3135.1179.4-66.7-176.7179.4-179.90111I44 F45 S46 M50I44-K48 WeakPolarHBondContact CA-O 3.41Å; F45-K48 PolarHBondContact N-O 3.21Å; F45-K48 PolarHBondContact O-N 2.9Å; S46-K48 PolarHBondContact O-N 2.95Å; K48-M50 PolarHBondContact O-N 3.03Å
49Q96.7Very high96.4Very high118 Ų11870.9 Ų70.955%0.55136%0.359SS*.EExtended strand (participates in β ladder)trans-65.2134.2168.9-179.2173.3-28.900109.6R42 L43R42-Q49 HydrophobicContact CG-CG 3.89Å; L43-Q49 WeakPolarHBondContact O-CA 3.34Å
50M97.3Very high96.5Very high7 Ų772.7 Ų72.73%0.03437%0.365CS..  trans-84145.9178-56.7179.477.300110.8V23 I26 L43 F45 K48 Y59 M61 I67V23-M50 HydrophobicContact CG1-CB 3.75Å; V23-M50 HydrophobicContact CG1-CE 4.43Å; V23-M50 HydrophobicContact CG2-CB 4.14Å; V23-M50 HydrophobicContact CG2-CE 3.61Å; I26-M50 HydrophobicContact CD1-CE 4.4Å; L43-M50 HydrophobicContact CB-CB 4.21Å; L43-M50 HydrophobicContact CB-CG 4.35Å; L43-M50 HydrophobicContact CB-SD 4.02Å; L43-M50 PolarHBondContact O-N 3.21Å; F45-M50 HydrophobicContact CB-CG 4.05Å; F45-M50 HydrophobicContact CB-SD 3.72Å; K48-M50 PolarHBondContact O-N 3.03Å; M50-Y59 VanDerWaalsContact CA-OH 3.29Å; M50-Y59 WeakPolarHBondContact CA-OH 3.23Å; M50-Y59 HydrophobicContact CB-CE1 4.32Å; M50-Y59 HydrophobicContact CB-CE2 4.28Å; M50-Y59 HydrophobicContact CE-CD1 4.32Å; M50-Y59 HydrophobicContact CE-CD2 3.51Å; M50-Y59 HydrophobicContact CE-CE2 3.81Å; M50-Y59 HydrophobicContact CE-CG 3.8Å; M50-Y59 HydrophobicContact CG-CD1 4.33Å; M50-Y59 HydrophobicContact CG-CE1 3.98Å; M50-Y59 HydrophobicContact CG-CE2 4.4Å; M50-M61 HydrophobicContact CE-CE 3.55Å; M50-M61 HydrophobicContact SD-CE 4.16Å; M50-I67 HydrophobicContact CE-CD1 4.49Å; M50-I67 HydrophobicContact SD-CD1 4.06Å; M50-I67 HydrophobicContact SD-CG1 4.47Å; M50-I67 HydrophobicContact SD-CG2 4.11Å
51N97.3Very high96.4Very high88 Ų8868 Ų6847%0.47134%0.343SS..  trans-104.4131.3178.4-177.3-27.7000108.9V23 E53 K54 Y59V23-N51 VanDerWaalsContact CB-O 3.28Å; V23-N51 WeakPolarHBondContact CB-O 3.47Å; V23-N51 WeakPolarHBondContact CG2-O 3.38Å; N51-E53 PolarHBondContact O-N 3.42Å; N51-E53 PolarHBondContact OD1-N 3.05Å; N51-E53 VanDerWaalsContact OD1-N 3.12Å; N51-K54 HydrophobicContact CB-CD 4.11Å; N51-K54 HydrophobicContact CB-CG 4.2Å; N51-K54 PolarHBondContact O-N 2.79Å; N51-K54 VanDerWaalsContact O-N 3.07Å; N51-Y59 PolarHBondContact N-OH 2.67Å
52D96.9Very high96.3Very high51 Ų5174.3 Ų74.327%0.27337%0.373SS..THydrogen-bonded Turntrans-56.8-34.7-173.8-63.5-10.7000112.8V23 E24 K27V23-D52 PolarHBondContact N-O 2.66Å; E24-D52 HydrophobicContact CB-CB 4.29Å; E24-D52 PolarHBondContact N-O 3.5Å; K27-D52 WeakPolarHBondContact CE-OD1 3.37Å; K27-D52 IonicContact NZ-OD1 3.08Å; K27-D52 PolarHBondContact NZ-OD1 3.41Å; K27-D52 IonicContact NZ-OD2 2.7Å; K27-D52 PolarHBondContact NZ-OD2 3.06Å
53E97.2Very high96.2Very high121 Ų12172.1 Ų72.157%0.56538%0.381SS*.THydrogen-bonded Turntrans-80.6-14.1-178.7-65-62.3157.500114.4K22 N51K22-E53 IonicContact NZ-OE2 2.71Å; K22-E53 PolarHBondContact NZ-OE2 3.23Å; N51-E53 PolarHBondContact O-N 3.42Å; N51-E53 PolarHBondContact OD1-N 3.05Å; N51-E53 VanDerWaalsContact OD1-N 3.12Å
54K97.9Very high96.1Very high82 Ų8274.5 Ų74.536%0.35741%0.406SS..SBendtrans-79.9148.1-178.6-79-178.6162.5-86.20111.4K22 V23 N51 E58 Y59K22-K54 CarbonylContact C-O 3.58Å; K22-K54 WeakPolarHBondContact CA-O 3.42Å; V23-K54 WeakPolarHBondContact CG2-O 3.37Å; V23-K54 PolarHBondContact N-O 3.12Å; N51-K54 HydrophobicContact CB-CD 4.11Å; N51-K54 HydrophobicContact CB-CG 4.2Å; N51-K54 PolarHBondContact O-N 2.79Å; N51-K54 VanDerWaalsContact O-N 3.07Å; K54-E58 WeakPolarHBondContact CA-OE2 3.28Å; K54-E58 IonicContact NZ-OE1 2.94Å; K54-E58 PolarHBondContact NZ-OE1 3.22Å; K54-Y59 HydrophobicContact CB-CE2 3.74Å; K54-Y59 HydrophobicContact CD-CE2 4.14Å; K54-Y59 VanDerWaalsContact CD-OH 3.32Å; K54-Y59 WeakPolarHBondContact CD-OH 3.43Å
55L97.6Very high96.1Very high50 Ų5073.3 Ų73.326%0.26240%0.401SS..BIsolated β-bridgetrans-76.2148.8172.7-55.9-176.4000110.8T20 D21 K22 Q57 E58T20-L55 WeakPolarHBondContact O-CD2 3.32Å; D21-L55 CarbonylContact O-C 3.55Å; D21-L55 WeakPolarHBondContact O-CA 3.41Å; K22-L55 HydrophobicContact CG-CD2 3.95Å; L55-Q57 VanDerWaalsContact C-N 3.26Å; L55-Q57 HydrophobicContact CB-CG 3.9Å; L55-Q57 HydrophobicContact CD1-CG 4.42Å; L55-Q57 VanDerWaalsContact CD1-NE2 3.34Å; L55-Q57 PolarHBondContact O-N 3.45Å; L55-E58 HydrophobicContact CB-CG 4.25Å; L55-E58 PolarHBondContact N-OE2 2.97Å; L55-E58 WeakPolarHBondContact O-CB 3.43Å; L55-E58 PolarHBondContact O-N 3.3Å
56V96.8Very high96.1Very high0 Ų074.6 Ų74.60%041%0.411CS..G310 helixtrans-60.3-38.4178.8174.20000111.7M1 I17 D21 I26 E58 Y59 M61M1-V56 HydrophobicContact CE-CG1 3.42Å; M1-V56 VanDerWaalsContact CE-CG1 3.42Å; I17-V56 HydrophobicContact CD1-CB 4.34Å; I17-V56 HydrophobicContact CD1-CG1 3.76Å; I17-V56 HydrophobicContact CD1-CG2 3.92Å; D21-V56 WeakPolarHBondContact O-CG2 3.45Å; D21-V56 PolarHBondContact O-N 2.94Å; I26-V56 HydrophobicContact CD1-CG2 3.73Å; I26-V56 HydrophobicContact CG1-CG2 4.34Å; V56-E58 PolarHBondContact O-N 3.07Å; V56-Y59 PolarHBondContact O-N 3.2Å; V56-M61 HydrophobicContact CG1-CB 3.92Å; V56-M61 HydrophobicContact CG1-CG 4.49Å; V56-M61 HydrophobicContact CG1-SD 4.04Å
57Q96.1Very high96.2Very high88 Ų8870 Ų7041%0.41138%0.379SS..G310 helixtrans-59.1-27.9176.360.5-176.5-20.400114.1Q19 L55 Y59 K60Q19-Q57 HydrophobicContact CB-CB 4.16Å; Q19-Q57 WeakPolarHBondContact O-CB 3.19Å; Q19-Q57 WeakPolarHBondContact O-CG 3.39Å; Q19-Q57 PolarHBondContact O-N 2.79Å; Q19-Q57 VanDerWaalsContact O-N 3.08Å; L55-Q57 VanDerWaalsContact C-N 3.26Å; L55-Q57 HydrophobicContact CB-CG 3.9Å; L55-Q57 HydrophobicContact CD1-CG 4.42Å; L55-Q57 VanDerWaalsContact CD1-NE2 3.34Å; L55-Q57 PolarHBondContact O-N 3.45Å; Q57-Y59 PolarHBondContact O-N 3.14Å; Q57-K60 PolarHBondContact O-N 3.05Å
58E96.9Very high96.4Very high98 Ų9870.9 Ų70.946%0.45836%0.363SS..G310 helixtrans-66-24178.1-67.2-179.263.100112.3K54 L55 V56 K60K54-E58 WeakPolarHBondContact CA-OE2 3.28Å; K54-E58 IonicContact NZ-OE1 2.94Å; K54-E58 PolarHBondContact NZ-OE1 3.22Å; L55-E58 HydrophobicContact CB-CG 4.25Å; L55-E58 PolarHBondContact N-OE2 2.97Å; L55-E58 WeakPolarHBondContact O-CB 3.43Å; L55-E58 PolarHBondContact O-N 3.3Å; V56-E58 PolarHBondContact O-N 3.07Å; E58-K60 VanDerWaalsContact C-N 3.27Å
59Y96.6Very high96.4Very high42 Ų4263.9 Ų63.917%0.16533%0.332CS..G310 helixtrans-83.8-0.9174.1-68.9-80.7000113V23 F45 M50 N51 K54 V56 Q57 M61V23-Y59 HydrophobicContact CG2-CD2 4.24Å; V23-Y59 HydrophobicContact CG2-CE2 3.71Å; F45-Y59 WeakPolarHBondContact CE1-O 3.17Å; M50-Y59 VanDerWaalsContact CA-OH 3.29Å; M50-Y59 WeakPolarHBondContact CA-OH 3.23Å; M50-Y59 HydrophobicContact CB-CE1 4.32Å; M50-Y59 HydrophobicContact CB-CE2 4.28Å; M50-Y59 HydrophobicContact CE-CD1 4.32Å; M50-Y59 HydrophobicContact CE-CD2 3.51Å; M50-Y59 HydrophobicContact CE-CE2 3.81Å; M50-Y59 HydrophobicContact CE-CG 3.8Å; M50-Y59 HydrophobicContact CG-CD1 4.33Å; M50-Y59 HydrophobicContact CG-CE1 3.98Å; M50-Y59 HydrophobicContact CG-CE2 4.4Å; N51-Y59 PolarHBondContact N-OH 2.67Å; K54-Y59 HydrophobicContact CB-CE2 3.74Å; K54-Y59 HydrophobicContact CD-CE2 4.14Å; K54-Y59 VanDerWaalsContact CD-OH 3.32Å; K54-Y59 WeakPolarHBondContact CD-OH 3.43Å; V56-Y59 PolarHBondContact O-N 3.2Å; Q57-Y59 PolarHBondContact O-N 3.14Å; Y59-M61 PolarHBondContact O-N 3.32Å
60K94.5Very high96.4Very high183 Ų18359.7 Ų59.780%0.79632%0.315SS*.THydrogen-bonded Turntrans54.533.6-175-54.6-178.2179.7-176.80112.6Q57 E58Q57-K60 PolarHBondContact O-N 3.05Å; E58-K60 VanDerWaalsContact C-N 3.27Å
61M93.3Very high96.2Very high0 Ų063.6 Ų63.60%034%0.336CS..  trans-74.3140.5-179.6-164.8177.9-61.200110.8M1 I3 Q19 F45 M50 V56 Y59 S65 I67M1-M61 HydrophobicContact CE-CB 4.19Å; M1-M61 HydrophobicContact CE-CG 4.21Å; M1-M61 HydrophobicContact CE-SD 4.44Å; I3-M61 HydrophobicContact CB-SD 4.44Å; I3-M61 HydrophobicContact CD1-SD 4.2Å; I3-M61 HydrophobicContact CG2-CG 4.28Å; I3-M61 HydrophobicContact CG2-SD 3.76Å; Q19-M61 PolarHBondContact NE2-O 3.08Å; F45-M61 HydrophobicContact CB-CE 4.22Å; F45-M61 HydrophobicContact CD1-CE 3.96Å; F45-M61 HydrophobicContact CD2-CE 3.94Å; F45-M61 HydrophobicContact CE1-CB 4.35Å; F45-M61 HydrophobicContact CE1-CE 4.31Å; F45-M61 HydrophobicContact CE1-CG 4.49Å; F45-M61 HydrophobicContact CE2-CE 4.31Å; F45-M61 HydrophobicContact CE2-CG 4.37Å; F45-M61 HydrophobicContact CG-CE 3.76Å; F45-M61 HydrophobicContact CZ-CB 4.4Å; F45-M61 HydrophobicContact CZ-CE 4.47Å; F45-M61 HydrophobicContact CZ-CG 4.14Å; M50-M61 HydrophobicContact CE-CE 3.55Å; M50-M61 HydrophobicContact SD-CE 4.16Å; V56-M61 HydrophobicContact CG1-CB 3.92Å; V56-M61 HydrophobicContact CG1-CG 4.49Å; V56-M61 HydrophobicContact CG1-SD 4.04Å; Y59-M61 PolarHBondContact O-N 3.32Å; M61-S65 VanDerWaalsContact CG-CB 3.4Å; M61-S65 WeakPolarHBondContact CG-OG 3.36Å; M61-I67 HydrophobicContact CE-CD1 3.47Å; M61-I67 VanDerWaalsContact CE-CD1 3.47Å; M61-I67 HydrophobicContact CE-CG1 3.64Å; M61-I67 HydrophobicContact SD-CD1 3.75Å; M61-I67 HydrophobicContact SD-CG1 4.01Å
62Q93.6Very high95.8Very high138 Ų13860.8 Ų60.865%0.64532%0.322SS*.  trans-118.5165.8178.7-63.4-175.6-15.900111.2G64 S65Q62-G64 PolarHBondContact O-N 2.74Å; Q62-S65 PolarHBondContact N-OG 3.07Å; Q62-S65 WeakPolarHBondContact O-CB 3.36Å; Q62-S65 PolarHBondContact O-N 2.87Å; Q62-S65 PolarHBondContact O-OG 2.94Å
63G94.7Very high94.8Very high53 Ų5366.2 Ų66.255%0.54635%0.351SS..THydrogen-bonded Turntrans-54.3135.9169.700000111.4L2 S65L2-G63 CarbonylContact O-C 3.56Å; L2-G63 WeakPolarHBondContact O-CA 3.49Å; G63-S65 VanDerWaalsContact C-N 3.3Å; G63-S65 PolarHBondContact O-N 3.21Å
64G94.8Very high93.3Very high51 Ų5169.9 Ų69.953%0.52636%0.359SS..THydrogen-bonded Turntrans82.4-1.6-175.600000115.1L2 Q62L2-G64 PolarHBondContact O-N 3.38Å; Q62-G64 PolarHBondContact O-N 2.74Å
65S96.8Very high91.2Very high21 Ų2169.4 Ų69.415%0.14738%0.378CS..  trans-60.7145.3175.9-64.60000111.7K4 M61 Q62 G63K4-S65 PolarHBondContact N-O 2.71Å; M61-S65 VanDerWaalsContact CG-CB 3.4Å; M61-S65 WeakPolarHBondContact CG-OG 3.36Å; Q62-S65 PolarHBondContact N-OG 3.07Å; Q62-S65 WeakPolarHBondContact O-CB 3.36Å; Q62-S65 PolarHBondContact O-N 2.87Å; Q62-S65 PolarHBondContact O-OG 2.94Å; G63-S65 VanDerWaalsContact C-N 3.3Å; G63-S65 PolarHBondContact O-N 3.21Å
66V97.2Very high89.2Confident52 Ų5270.6 Ų70.632%0.31540%0.402SS..EExtended strand (participates in β ladder)trans-105119.8177.4-175.10000110.4K4 K6 F45K4-V66 HydrophobicContact CB-CG2 4.17Å; K4-V66 HydrophobicContact CD-CG2 4.4Å; K4-V66 CarbonylContact O-C 3.56Å; K4-V66 WeakPolarHBondContact O-CA 3.21Å; K6-V66 HydrophobicContact CB-CG1 3.93Å; F45-V66 WeakPolarHBondContact CD2-O 3.41Å
67I97.6Very high86.4Confident0 Ų082.6 Ų82.60%047%0.465CS..EExtended strand (participates in β ladder)trans-98.3141168.7-55.6178.3000108.2I3 K4 V5 K6 I26 L43 F45 M50 M61I3-I67 HydrophobicContact CD1-CD1 3.47Å; I3-I67 VanDerWaalsContact CD1-CD1 3.47Å; I3-I67 HydrophobicContact CD1-CG1 4.36Å; K4-I67 PolarHBondContact O-N 3.25Å; V5-I67 CarbonylContact C-O 3.6Å; V5-I67 WeakPolarHBondContact CA-O 3.35Å; V5-I67 HydrophobicContact CG2-CB 4.46Å; K6-I67 PolarHBondContact N-O 2.65Å; I26-I67 HydrophobicContact CD1-CD1 3.85Å; I26-I67 HydrophobicContact CG2-CD1 4.34Å; L43-I67 HydrophobicContact CB-CG2 3.92Å; L43-I67 HydrophobicContact CD2-CG2 4.22Å; F45-I67 HydrophobicContact CD2-CG1 4.24Å; M50-I67 HydrophobicContact CE-CD1 4.49Å; M50-I67 HydrophobicContact SD-CD1 4.06Å; M50-I67 HydrophobicContact SD-CG1 4.47Å; M50-I67 HydrophobicContact SD-CG2 4.11Å; M61-I67 HydrophobicContact CE-CD1 3.47Å; M61-I67 VanDerWaalsContact CE-CD1 3.47Å; M61-I67 HydrophobicContact CE-CG1 3.64Å; M61-I67 HydrophobicContact SD-CD1 3.75Å; M61-I67 HydrophobicContact SD-CG1 4.01Å
68H98Very high86Confident94 Ų9482.4 Ų82.444%0.43547%0.468SS..EExtended strand (participates in β ladder)trans-96.7126.2172.8-62.277.1000109.8K6 I44K6-H68 CarbonylContact O-C 3.55Å; K6-H68 WeakPolarHBondContact O-CA 3.45Å; I44-H68 HydrophobicContact CB-CB 4.33Å; I44-H68 PolarHBondContact N-O 3.5Å; I44-H68 PolarHBondContact O-N 3.25Å
69L97.5Very high85.4Confident4 Ų481.5 Ų81.52%0.02147%0.468CS..EExtended strand (participates in β ladder)trans-95.8121.6172.117264.5000109.2V5 K6 T7 I30 I36 Q41 L43V5-L69 HydrophobicContact CG1-CB 3.63Å; V5-L69 HydrophobicContact CG1-CD2 4.41Å; K6-L69 PolarHBondContact O-N 2.7Å; T7-L69 HydrophobicContact CG2-CD2 4.27Å; I30-L69 HydrophobicContact CG2-CD2 3.79Å; I36-L69 HydrophobicContact CD1-CD2 4.02Å; Q41-L69 HydrophobicContact CB-CD1 3.75Å; Q41-L69 HydrophobicContact CG-CD1 3.93Å; L43-L69 HydrophobicContact CD2-CB 4.28Å; L43-L69 HydrophobicContact CD2-CD1 3.75Å
70V95.2Very high84.8Confident31 Ų3183.7 Ų83.719%0.18849%0.485CS..EExtended strand (participates in β ladder)trans-118.6145.3167.7-51.90000109.8L8 R42 I44L8-V70 HydrophobicContact CD1-CB 4.24Å; L8-V70 HydrophobicContact CD1-CG1 4.35Å; L8-V70 HydrophobicContact CD2-CG1 3.75Å; L8-V70 HydrophobicContact CG-CB 4.4Å; L8-V70 HydrophobicContact CG-CG1 4.06Å; R42-V70 HydrophobicContact CB-CG2 3.64Å; R42-V70 HydrophobicContact CG-CG2 3.93Å; R42-V70 PolarHBondContact N-O 2.85Å; R42-V70 PolarHBondContact O-N 3.34Å; I44-V70 HydrophobicContact CD1-CG1 4.06Å; I44-V70 HydrophobicContact CD1-CG2 3.96Å
71L93.5Very high84.2Confident89 Ų8977.9 Ų77.947%0.46647%0.467SS..EExtended strand (participates in β ladder)trans-84.5128.8178.5-62.3179.5000109.8I36 Q40 L73I36-L71 HydrophobicContact CD1-CD2 4.17Å; I36-L71 HydrophobicContact CG2-CD2 3.55Å; Q40-L71 CarbonylContact O-C 3.52Å; Q40-L71 WeakPolarHBondContact O-CA 3.43Å; L71-L73 PolarHBondContact O-N 3.06Å
72S88.9Confident83.6Confident28 Ų2882.8 Ų82.820%0.19650%0.496CS..  trans-81.5108.1166.7-66.30000108.2Q40 R42 R74Q40-S72 PolarHBondContact O-N 2.89Å; R42-S72 PolarHBondContact NE-OG 3.08Å; R42-S72 PolarHBondContact NH2-OG 2.71Å; S72-R74 PolarHBondContact O-N 3.31Å
73L77Confident82.9Confident165 Ų16579.1 Ų79.186%0.86449%0.486SS*.  trans-72.2108.9168.9-60.9173.8000107.6L71L71-L73 PolarHBondContact O-N 3.06Å
74R65.7Low82.1Confident198 Ų19880.9 Ų80.975%0.74748%0.482SS*.PPolyproline II helixtrans-78.8121.5153.5-76.1-174.9177.9150.40.3106S72 G76S72-R74 PolarHBondContact O-N 3.31Å; R74-G76 PolarHBondContact O-N 3.21Å
75G52.7Low81.1Confident73 Ų7383.2 Ų83.275%0.75348%0.478SS*.PPolyproline II helixtrans-49.3134.7162.600000108.2
76G54.9Low79.8Confident74 Ų7488.4 Ų88.476%0.76351%0.506SS*.PPolyproline II helixtrans-51.2155.8-177.600000112.5R74R74-G76 PolarHBondContact O-N 3.21Å
77L39.8Very low78.3Confident253 Ų25391.7 Ų91.7100%1.32552%0.523SS*.  trans-39.30162.5-84.1155.9000111.9

Retrieved 77 of 77 residues in 39.7 ms (Link to these results)

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