G4V7P1_SCHMA Loading...

DUF3421 domain-containing protein

AlphaFold DB , UniProt , Accession G4V7P1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 155 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
1M62.4Low80.2Confident100 Ų10078.1 Ų78.149%0.49343%0.433SS..  01000-110.3-156-6400102.7L8 Q9 I10 E83 Y155M1-L8 HydrophobicContact SD-CB 4.43Å; M1-L8 HydrophobicContact SD-CD1 3.98Å; M1-Q9 CarbonylContact C-O 3.43Å; M1-Q9 VanDerWaalsContact C-O 3.31Å; M1-Q9 WeakPolarHBondContact CA-O 3.31Å; M1-I10 HydrophobicContact CG-CG1 4.48Å; M1-E83 VanDerWaalsContact C-CD 3.41Å; M1-E83 WeakPolarHBondContact CA-OE1 3.33Å; M1-E83 PolarHBondContact N-OE1 3.12Å; M1-E83 PolarHBondContact N-OE2 3.46Å; M1-Y155 HydrophobicContact CB-CE1 4.5Å
2A67.6Low81.4Confident1 Ų173.7 Ų73.71%0.00841%0.408CS..EExtended strand (participates in β ladder)trans-81.7136.7-164.600000108V4 L8 Q9 E83A2-V4 HydrophobicContact CB-CG2 4.02Å; A2-V4 PolarHBondContact O-N 3.34Å; A2-L8 CarbonylContact O-C 3.57Å; A2-L8 VanDerWaalsContact O-CA 3.27Å; A2-L8 WeakPolarHBondContact O-CA 3.2Å; A2-Q9 HydrophobicContact CB-CB 3.78Å; A2-Q9 PolarHBondContact N-O 2.84Å; A2-Q9 PolarHBondContact O-N 2.92Å; A2-E83 WeakPolarHBondContact CA-OE1 3.19Å; A2-E83 WeakPolarHBondContact CA-OE2 3.36Å; A2-E83 HydrophobicContact CB-CB 4.34Å; A2-E83 HydrophobicContact CB-CG 3.25Å; A2-E83 WeakPolarHBondContact CB-OE2 3.22Å; A2-E83 PolarHBondContact N-OE1 3.42Å; A2-E83 PolarHBondContact N-OE2 3.41Å
3R76.8Confident82.4Confident177 Ų17771.7 Ų71.767%0.66840%0.402SS*.EExtended strand (participates in β ladder)trans-75.4117160.4-151.5177.1-153.7-96.25.3108.6G5 G7R3-G5 PolarHBondContact NH1-O 3.39Å; R3-G7 WeakPolarHBondContact CA-O 3.33Å
4V76.3Confident83.5Confident56 Ų5670.2 Ų70.234%0.33939%0.387SS..EExtended strand (participates in β ladder)trans-118.1104.5170.5-173.50000107.7A2 N6 G7 Q9 C81A2-V4 HydrophobicContact CB-CG2 4.02Å; A2-V4 PolarHBondContact O-N 3.34Å; V4-N6 PolarHBondContact O-N 3.25Å; V4-N6 VanDerWaalsContact O-N 3.13Å; V4-G7 PolarHBondContact N-O 3.21Å; V4-G7 PolarHBondContact O-N 3.35Å; V4-Q9 HydrophobicContact CG2-CB 4.04Å; V4-C81 HydrophobicContact CG2-CB 4.1Å
5G83.3Confident84.5Confident61 Ų6169.2 Ų69.263%0.62938%0.38SS*.THydrogen-bonded Turntrans59.8-114.9-168.600000110.8R3R3-G5 PolarHBondContact NH1-O 3.39Å
6N86.3Confident85.4Confident151 Ų15171.1 Ų71.181%0.80740%0.397SS*.THydrogen-bonded Turntrans-100.8-3.2175.1-69.1-31.7000113.8V4V4-N6 PolarHBondContact O-N 3.25Å; V4-N6 VanDerWaalsContact O-N 3.13Å
7G85.6Confident86.1Confident39 Ų3968.4 Ų68.440%0.40238%0.383SS..EExtended strand (participates in β ladder)trans-97169.5-178.400000113.4R3 V4R3-G7 WeakPolarHBondContact CA-O 3.33Å; V4-G7 PolarHBondContact N-O 3.21Å; V4-G7 PolarHBondContact O-N 3.35Å
8L84Confident86.7Confident123 Ų12371.3 Ų71.364%0.64439%0.39SS*.EExtended strand (participates in β ladder)trans-110.2131.1171.9-66.8171.9000110M1 A2M1-L8 HydrophobicContact SD-CB 4.43Å; M1-L8 HydrophobicContact SD-CD1 3.98Å; A2-L8 CarbonylContact O-C 3.57Å; A2-L8 VanDerWaalsContact O-CA 3.27Å; A2-L8 WeakPolarHBondContact O-CA 3.2Å
9Q83.3Confident87.2Confident19 Ų1972.8 Ų72.89%0.08940%0.398CS..EExtended strand (participates in β ladder)trans-99.6143.3170-178.4-172.9-6400109.7M1 A2 V4 P11 I78M1-Q9 CarbonylContact C-O 3.43Å; M1-Q9 VanDerWaalsContact C-O 3.31Å; M1-Q9 WeakPolarHBondContact CA-O 3.31Å; A2-Q9 HydrophobicContact CB-CB 3.78Å; A2-Q9 PolarHBondContact N-O 2.84Å; A2-Q9 PolarHBondContact O-N 2.92Å; V4-Q9 HydrophobicContact CG2-CB 4.04Å; Q9-P11 WeakPolarHBondContact O-CD 3.25Å; Q9-I78 VanDerWaalsContact OE1-CB 3.27Å
10I87Confident87.7Confident127 Ų12770.6 Ų70.665%0.65139%0.393SS*.  trans-101.8100.8167.6-57.5174000106.3M1 L12M1-I10 HydrophobicContact CG-CG1 4.48Å; I10-L12 VanDerWaalsContact C-N 3.3Å; I10-L12 PolarHBondContact O-N 2.87Å
11P90Very high88.1Confident5 Ų572.5 Ų72.53%0.03240%0.402CS..  trans-82-7.1-166.836.9-43.2000113.9Q9 N75 T76 G77 E83 L153Q9-P11 WeakPolarHBondContact O-CD 3.25Å; P11-N75 PolarHBondContact O-OD1 3.07Å; P11-T76 PolarHBondContact O-N 2.97Å; P11-G77 PolarHBondContact O-N 3.1Å; P11-E83 HydrophobicContact CB-CB 4.16Å; P11-E83 WeakPolarHBondContact CB-OE2 3.49Å; P11-E83 WeakPolarHBondContact CD-OE2 3.41Å; P11-E83 HydrophobicContact CG-CB 4.32Å; P11-E83 WeakPolarHBondContact CG-OE2 3.31Å; P11-L153 HydrophobicContact CG-CD1 3.94Å
12L93.7Very high89.8Confident25 Ų2570.1 Ų70.113%0.13139%0.391CS..EExtended strand (participates in β ladder)trans-125.4143.2-175.1-64174.4000109.8I10 V27 L73 C74 N75 C85 L100 L153I10-L12 VanDerWaalsContact C-N 3.3Å; I10-L12 PolarHBondContact O-N 2.87Å; L12-V27 HydrophobicContact CD2-CG2 4.1Å; L12-L73 HydrophobicContact CB-CD1 4.01Å; L12-L73 HydrophobicContact CD1-CD1 4.34Å; L12-C74 VanDerWaalsContact CA-O 3.31Å; L12-C74 WeakPolarHBondContact CA-O 3.36Å; L12-N75 HydrophobicContact CD2-CB 4.45Å; L12-C85 VanDerWaalsContact CD1-SG 3.55Å; L12-L100 HydrophobicContact CD1-CD1 3.48Å; L12-L100 VanDerWaalsContact CD1-CD1 3.48Å; L12-L100 HydrophobicContact CD1-CD2 4.32Å; L12-L153 HydrophobicContact CD1-CD1 4.11Å
13S95.2Very high91.2Very high48 Ų4871.2 Ų71.234%0.33640%0.397SS..EExtended strand (participates in β ladder)trans-141.3146.3171.5-53.90000110.3C74 T76S13-C74 PolarHBondContact N-O 2.89Å; S13-C74 PolarHBondContact O-N 3.23Å; S13-T76 PolarHBondContact N-OG1 3.43Å; S13-T76 PolarHBondContact OG-OG1 3.4Å
14W97.9Very high92.1Very high51 Ų5171.6 Ų71.619%0.19340%0.404CS..EExtended strand (participates in β ladder)trans-86.3120.5168.6-66.899.1000108V35 R37 E71 L73 A102 I113W14-V35 HydrophobicContact CH2-CG1 3.8Å; W14-V35 HydrophobicContact CZ3-CG1 4.22Å; W14-R37 VanDerWaalsContact CB-NH2 3.28Å; W14-R37 VanDerWaalsContact CD2-CD 3.47Å; W14-R37 HydrophobicContact CD2-CG 3.96Å; W14-R37 HydrophobicContact CE3-CB 4.24Å; W14-R37 HydrophobicContact CE3-CG 3.5Å; W14-R37 VanDerWaalsContact CE3-CG 3.5Å; W14-R37 VanDerWaalsContact CG-NH2 3.33Å; W14-R37 HydrophobicContact CH2-CB 3.97Å; W14-R37 HydrophobicContact CH2-CG 4.03Å; W14-R37 HydrophobicContact CZ2-CG 4.46Å; W14-R37 HydrophobicContact CZ3-CB 3.74Å; W14-R37 HydrophobicContact CZ3-CG 3.53Å; W14-R37 VanDerWaalsContact NE1-NH1 3.17Å; W14-E71 HydrophobicContact CB-CB 4.14Å; W14-E71 HydrophobicContact CE3-CB 4.16Å; W14-L73 HydrophobicContact CD2-CB 4.34Å; W14-L73 HydrophobicContact CD2-CD1 4.01Å; W14-L73 HydrophobicContact CE3-CB 3.88Å; W14-L73 HydrophobicContact CE3-CD1 4.42Å; W14-L73 HydrophobicContact CH2-CB 3.82Å; W14-L73 HydrophobicContact CH2-CD1 4.38Å; W14-L73 HydrophobicContact CH2-CD2 4.47Å; W14-L73 HydrophobicContact CH2-CG 4.45Å; W14-L73 HydrophobicContact CZ2-CB 4.25Å; W14-L73 HydrophobicContact CZ2-CD1 3.93Å; W14-L73 HydrophobicContact CZ2-CD2 4.45Å; W14-L73 HydrophobicContact CZ2-CG 4.44Å; W14-L73 HydrophobicContact CZ3-CB 3.61Å; W14-A102 HydrophobicContact CH2-CB 4.27Å; W14-A102 HydrophobicContact CZ2-CB 4.08Å; W14-I113 HydrophobicContact CH2-CD1 4.26Å; W14-I113 HydrophobicContact CZ2-CD1 4.12Å
15I98Very high92.9Very high55 Ų5574.5 Ų74.528%0.28242%0.418SS..EExtended strand (participates in β ladder)trans-107.8114.7-177.3-56.2-171.9000108.2V17 P23 E71 I72 C74 T76I15-V17 HydrophobicContact CG2-CG1 4.16Å; I15-V17 PolarHBondContact O-N 2.7Å; I15-P23 HydrophobicContact CB-CG 4.31Å; I15-P23 HydrophobicContact CD1-CB 4.24Å; I15-P23 HydrophobicContact CG2-CB 4.3Å; I15-P23 HydrophobicContact CG2-CG 4.49Å; I15-E71 WeakPolarHBondContact O-CA 3.46Å; I15-I72 PolarHBondContact N-O 2.86Å; I15-I72 PolarHBondContact O-N 2.74Å; I15-C74 HydrophobicContact CD1-CB 3.72Å; I15-C74 VanDerWaalsContact CD1-SG 3.58Å; I15-C74 HydrophobicContact CG1-CB 4.09Å; I15-T76 HydrophobicContact CD1-CG2 4.33Å
16P98.2Very high93.6Very high99 Ų9972.4 Ų72.464%0.64339%0.394SS*.EExtended strand (participates in β ladder)trans-63.8126.6173.9-18.730.8000110.5E71P16-E71 HydrophobicContact CB-CG 4.34Å; P16-E71 HydrophobicContact CG-CG 4.21Å
17V97.4Very high94.1Very high26 Ų2666 Ų6616%0.15836%0.361CS..EExtended strand (participates in β ladder)trans-145169.9178-70.80000109.3I15 L21 P23 Y70 I72I15-V17 HydrophobicContact CG2-CG1 4.16Å; I15-V17 PolarHBondContact O-N 2.7Å; V17-L21 HydrophobicContact CB-CB 4.23Å; V17-P23 HydrophobicContact CG1-CB 4.43Å; V17-P23 HydrophobicContact CG1-CG 4.19Å; V17-Y70 HydrophobicContact CG2-CD2 3.7Å; V17-Y70 HydrophobicContact CG2-CE2 3.35Å; V17-Y70 PolarHBondContact N-O 2.83Å; V17-Y70 PolarHBondContact O-N 3.28Å; V17-Y70 VanDerWaalsContact O-N 3.12Å; V17-I72 HydrophobicContact CG2-CB 4.42Å; V17-I72 HydrophobicContact CG2-CG1 3.63Å
18K97.2Very high94.6Very high120 Ų12069.4 Ų69.452%0.52237%0.365SS..EExtended strand (participates in β ladder)trans-156174.4-179.959.7173.1-172.11620111.9G20 L21 I68K18-G20 PolarHBondContact O-N 3.28Å; K18-L21 VanDerWaalsContact O-CB 3.28Å; K18-L21 WeakPolarHBondContact O-CB 3.45Å; K18-L21 VanDerWaalsContact O-CG 3.28Å; K18-L21 WeakPolarHBondContact O-CG 3.27Å; K18-L21 PolarHBondContact O-N 3.16Å; K18-I68 CarbonylContact C-O 3.54Å; K18-I68 WeakPolarHBondContact CA-O 3.47Å; K18-I68 VanDerWaalsContact CB-O 3.27Å; K18-I68 WeakPolarHBondContact CB-O 3.43Å
19D96.3Very high95.3Very high101 Ų10164.1 Ų64.154%0.5434%0.339SS..THydrogen-bonded Turntrans55.938.9168.1-55.3-42.3000112.6L21 I68D19-L21 VanDerWaalsContact C-N 3.3Å; D19-L21 PolarHBondContact O-N 3.01Å; D19-I68 PolarHBondContact N-O 2.82Å
20G96.9Very high95.9Very high28 Ų2866.5 Ų66.529%0.28935%0.352SS..THydrogen-bonded Turntrans78.94.2178.600000115.6K18 L22 G54 Y70K18-G20 PolarHBondContact O-N 3.28Å; G20-L22 PolarHBondContact O-N 3.17Å; G20-G54 WeakPolarHBondContact CA-O 2.88Å; G20-G54 PolarHBondContact N-O 2.9Å; G20-Y70 WeakPolarHBondContact CA-OH 3.09Å; G20-Y70 PolarHBondContact N-OH 2.9Å
21L97.2Very high96.3Very high110 Ų11067.7 Ų67.758%0.57636%0.355SS*.  trans-65.9131.5175.4-66.8174.6000111V17 K18 D19 Y70V17-L21 HydrophobicContact CB-CB 4.23Å; K18-L21 VanDerWaalsContact O-CB 3.28Å; K18-L21 WeakPolarHBondContact O-CB 3.45Å; K18-L21 VanDerWaalsContact O-CG 3.28Å; K18-L21 WeakPolarHBondContact O-CG 3.27Å; K18-L21 PolarHBondContact O-N 3.16Å; D19-L21 VanDerWaalsContact C-N 3.3Å; D19-L21 PolarHBondContact O-N 3.01Å; L21-Y70 PolarHBondContact N-OH 3Å; L21-Y70 PolarHBondContact O-OH 3.32Å; L21-Y70 VanDerWaalsContact O-OH 3.13Å
22L97.6Very high96.6Very high51 Ų5169.1 Ų69.127%0.26737%0.365SS..  trans-113.9112.2172.3-178.664.8000108.8G20 A26 Y34 F49 E51 I72G20-L22 PolarHBondContact O-N 3.17Å; L22-A26 HydrophobicContact CD1-CB 3.62Å; L22-A26 HydrophobicContact CG-CB 4.34Å; L22-Y34 HydrophobicContact CD1-CD1 4.12Å; L22-Y34 HydrophobicContact CD1-CD2 4.01Å; L22-Y34 HydrophobicContact CD1-CE1 4.4Å; L22-Y34 HydrophobicContact CD1-CE2 4.33Å; L22-Y34 HydrophobicContact CD1-CG 3.91Å; L22-Y34 HydrophobicContact CD2-CD2 4.1Å; L22-Y34 HydrophobicContact CD2-CE1 4.1Å; L22-Y34 HydrophobicContact CD2-CE2 3.59Å; L22-F49 HydrophobicContact CB-CE1 4.06Å; L22-F49 HydrophobicContact CD1-CD1 3.9Å; L22-F49 HydrophobicContact CD1-CE1 3.83Å; L22-F49 HydrophobicContact CD2-CE1 4.45Å; L22-F49 HydrophobicContact CG-CE1 4.33Å; L22-E51 HydrophobicContact CD2-CB 4.47Å; L22-E51 HydrophobicContact CD2-CG 4.24Å; L22-I72 HydrophobicContact CD1-CG2 4.33Å
23P97.3Very high96.9Very high23 Ų2369 Ų6915%0.14936%0.364CS..  trans-66.7157.4176.927.4-33.7000111.6I15 V17 I72 C74I15-P23 HydrophobicContact CB-CG 4.31Å; I15-P23 HydrophobicContact CD1-CB 4.24Å; I15-P23 HydrophobicContact CG2-CB 4.3Å; I15-P23 HydrophobicContact CG2-CG 4.49Å; V17-P23 HydrophobicContact CG1-CB 4.43Å; V17-P23 HydrophobicContact CG1-CG 4.19Å; P23-I72 HydrophobicContact CG-CB 3.78Å; P23-I72 HydrophobicContact CG-CG1 4.29Å; P23-I72 HydrophobicContact CG-CG2 3.94Å; P23-C74 WeakPolarHBondContact CG-SG 3.44Å
24K95Very high97Very high185 Ų18568 Ų6880%0.80435%0.353SS*.THydrogen-bonded Turntrans-61.5150.7174.5-67-176179.3-179.40110.7A26K24-A26 PolarHBondContact O-N 3.04Å
25N94.6Very high97.1Very high118 Ų11865.6 Ų65.663%0.63134%0.344SS*.THydrogen-bonded Turntrans60.525.2176.9-50.2-26.5000114.4V27 C74 N75N25-V27 PolarHBondContact O-N 3.07Å; N25-C74 WeakPolarHBondContact O-CA 3.21Å; N25-N75 HydrophobicContact CB-CB 4.32Å; N25-N75 VanDerWaalsContact CB-O 3.23Å; N25-N75 WeakPolarHBondContact CB-O 3.43Å; N25-N75 PolarHBondContact ND2-O 3.27Å; N25-N75 PolarHBondContact O-N 2.81Å
26A97Very high97.1Very high16 Ų1663 Ų6313%0.13233%0.331CS..BIsolated β-bridgetrans-56.5137172.700000111.1L22 K24 K28 Y34 I72 L73L22-A26 HydrophobicContact CD1-CB 3.62Å; L22-A26 HydrophobicContact CG-CB 4.34Å; K24-A26 PolarHBondContact O-N 3.04Å; A26-K28 PolarHBondContact O-N 3.11Å; A26-K28 VanDerWaalsContact O-N 3.11Å; A26-Y34 HydrophobicContact CB-CD1 3.46Å; A26-Y34 VanDerWaalsContact CB-CD1 3.46Å; A26-Y34 HydrophobicContact CB-CE1 3.89Å; A26-Y34 HydrophobicContact CB-CG 4.27Å; A26-I72 HydrophobicContact CB-CG2 3.57Å; A26-L73 WeakPolarHBondContact CA-O 3.15Å
27V96.6Very high97.1Very high18 Ų1860.2 Ų60.211%0.10931%0.307CS..  trans-69.6109.7178176.90000108.7L12 N25 V35 L73 L151L12-V27 HydrophobicContact CD2-CG2 4.1Å; N25-V27 PolarHBondContact O-N 3.07Å; V27-V35 HydrophobicContact CG1-CG2 4.21Å; V27-V35 PolarHBondContact O-N 3.4Å; V27-L73 HydrophobicContact CB-CB 4.41Å; V27-L73 HydrophobicContact CB-CD2 4.19Å; V27-L73 HydrophobicContact CB-CG 4.25Å; V27-L73 HydrophobicContact CG1-CD2 4.46Å; V27-L73 HydrophobicContact CG2-CB 4.38Å; V27-L73 HydrophobicContact CG2-CD2 3.99Å; V27-L73 HydrophobicContact CG2-CG 3.81Å; V27-L73 PolarHBondContact N-O 2.9Å; V27-L151 HydrophobicContact CG1-CD2 4.13Å
28K96.7Very high97.1Very high110 Ų11059.7 Ų59.748%0.47831%0.305SS..EExtended strand (participates in β ladder)trans-83.5129.6-178.1-168.5172.3-178.4174.80110.4A26 D30 Y34A26-K28 PolarHBondContact O-N 3.11Å; A26-K28 VanDerWaalsContact O-N 3.11Å; K28-D30 VanDerWaalsContact CE-C 3.47Å; K28-D30 WeakPolarHBondContact CE-O 3.38Å; K28-D30 WeakPolarHBondContact CG-O 3.39Å; K28-Y34 HydrophobicContact CB-CD1 4.15Å; K28-Y34 HydrophobicContact CB-CE1 3.92Å; K28-Y34 HydrophobicContact CD-CE1 4.45Å; K28-Y34 HydrophobicContact CG-CD1 4.48Å; K28-Y34 HydrophobicContact CG-CE1 4.06Å
29A97.7Very high97.1Very high12 Ų1261.5 Ų61.510%0.09931%0.308CS..EExtended strand (participates in β ladder)trans-97-36.8174.400000111.9I33 W87 K115 V124A29-I33 HydrophobicContact CB-CG2 4.24Å; A29-I33 PolarHBondContact N-O 2.61Å; A29-W87 HydrophobicContact CB-CH2 4.44Å; A29-W87 HydrophobicContact CB-CZ2 3.77Å; A29-K115 HydrophobicContact CB-CD 3.9Å; A29-K115 HydrophobicContact CB-CG 4.37Å; A29-K115 WeakPolarHBondContact O-CD 3.44Å; A29-V124 HydrophobicContact CB-CG2 3.25Å
30D97.3Very high97.1Very high68 Ų6857.4 Ų57.436%0.36429%0.286SS..EExtended strand (participates in β ladder)trans-157.4-178173.7-162.514.3000110.2K28 S32 I33 V122K28-D30 VanDerWaalsContact CE-C 3.47Å; K28-D30 WeakPolarHBondContact CE-O 3.38Å; K28-D30 WeakPolarHBondContact CG-O 3.39Å; D30-S32 PolarHBondContact O-N 2.82Å; D30-S32 VanDerWaalsContact O-N 3.11Å; D30-I33 HydrophobicContact CB-CB 4.21Å; D30-I33 HydrophobicContact CB-CG1 4.44Å; D30-I33 PolarHBondContact N-O 3.4Å; D30-I33 PolarHBondContact O-N 3.16Å; D30-I33 VanDerWaalsContact O-N 3.07Å; D30-V122 HydrophobicContact CB-CB 3.65Å; D30-V122 HydrophobicContact CB-CG1 3.78Å; D30-V122 HydrophobicContact CB-CG2 4.1Å; D30-V122 VanDerWaalsContact OD2-CB 3.31Å; D30-V122 WeakPolarHBondContact OD2-CB 3.11Å; D30-V122 WeakPolarHBondContact OD2-CG2 3.26Å
31E95.5Very high96.9Very high152 Ų15261.5 Ų61.571%0.7130%0.302SS*.THydrogen-bonded Turntrans-49.4117.1172.2-168.1171.1-16700112I33E31-I33 PolarHBondContact O-N 3.12Å
32S96.4Very high96.8Very high35 Ų3562 Ų6225%0.24531%0.305CS..THydrogen-bonded Turntrans56.914.7-177.2-69.10000116.7D30 E51D30-S32 PolarHBondContact O-N 2.82Å; D30-S32 VanDerWaalsContact O-N 3.11Å; S32-E51 PolarHBondContact O-N 3.39Å; S32-E51 PolarHBondContact OG-OE2 2.92Å
33I98.4Very high96.7Very high24 Ų2461 Ų6112%0.12330%0.3CS..EExtended strand (participates in β ladder)trans-113.9126.6176.2-56.6-59.2000110.5A29 D30 E31 K48 F49 V124A29-I33 HydrophobicContact CB-CG2 4.24Å; A29-I33 PolarHBondContact N-O 2.61Å; D30-I33 HydrophobicContact CB-CB 4.21Å; D30-I33 HydrophobicContact CB-CG1 4.44Å; D30-I33 PolarHBondContact N-O 3.4Å; D30-I33 PolarHBondContact O-N 3.16Å; D30-I33 VanDerWaalsContact O-N 3.07Å; E31-I33 PolarHBondContact O-N 3.12Å; I33-K48 HydrophobicContact CG2-CB 3.99Å; I33-F49 WeakPolarHBondContact CA-O 2.79Å; I33-V124 HydrophobicContact CG2-CG2 4.21Å
34Y98.5Very high96.8Very high27 Ų2761 Ų6111%0.10630%0.298CS..EExtended strand (participates in β ladder)trans-129.2160.1-175.5-59.4-93.7000111.5L22 A26 K28 K48 F49 E51L22-Y34 HydrophobicContact CD1-CD1 4.12Å; L22-Y34 HydrophobicContact CD1-CD2 4.01Å; L22-Y34 HydrophobicContact CD1-CE1 4.4Å; L22-Y34 HydrophobicContact CD1-CE2 4.33Å; L22-Y34 HydrophobicContact CD1-CG 3.91Å; L22-Y34 HydrophobicContact CD2-CD2 4.1Å; L22-Y34 HydrophobicContact CD2-CE1 4.1Å; L22-Y34 HydrophobicContact CD2-CE2 3.59Å; A26-Y34 HydrophobicContact CB-CD1 3.46Å; A26-Y34 VanDerWaalsContact CB-CD1 3.46Å; A26-Y34 HydrophobicContact CB-CE1 3.89Å; A26-Y34 HydrophobicContact CB-CG 4.27Å; K28-Y34 HydrophobicContact CB-CD1 4.15Å; K28-Y34 HydrophobicContact CB-CE1 3.92Å; K28-Y34 HydrophobicContact CD-CE1 4.45Å; K28-Y34 HydrophobicContact CG-CD1 4.48Å; K28-Y34 HydrophobicContact CG-CE1 4.06Å; Y34-K48 CarbonylContact O-C 3.54Å; Y34-K48 WeakPolarHBondContact O-CA 3.41Å; Y34-F49 AromaticContact CD2-CD1 3.95Å; Y34-F49 HydrophobicContact CD2-CD1 3.95Å; Y34-F49 HydrophobicContact CG-CD1 4.47Å; Y34-F49 PolarHBondContact N-O 3.43Å; Y34-F49 PolarHBondContact O-N 3.12Å; Y34-E51 HydrophobicContact CD2-CB 4.42Å; Y34-E51 HydrophobicContact CE2-CB 3.92Å
35V98.6Very high96.9Very high0 Ų052.2 Ų52.20%026%0.26CS..EExtended strand (participates in β ladder)trans-81.2120.4178-178.70000110.2W14 V27 L73 W87 I113 V124 L151W14-V35 HydrophobicContact CH2-CG1 3.8Å; W14-V35 HydrophobicContact CZ3-CG1 4.22Å; V27-V35 HydrophobicContact CG1-CG2 4.21Å; V27-V35 PolarHBondContact O-N 3.4Å; V35-L73 HydrophobicContact CB-CB 4.03Å; V35-L73 HydrophobicContact CB-CD2 4.4Å; V35-L73 HydrophobicContact CG1-CB 4.05Å; V35-L73 HydrophobicContact CG1-CD2 4.16Å; V35-L73 PolarHBondContact O-N 3.12Å; V35-W87 HydrophobicContact CG2-CH2 4.15Å; V35-W87 HydrophobicContact CG2-CZ2 4.09Å; V35-I113 HydrophobicContact CG1-CD1 4.04Å; V35-I113 HydrophobicContact CG1-CG1 4.39Å; V35-I113 HydrophobicContact CG1-CG2 3.82Å; V35-I113 HydrophobicContact CG2-CG2 4.14Å; V35-V124 HydrophobicContact CG1-CG1 4.33Å; V35-V124 HydrophobicContact CG2-CG1 4.17Å; V35-V124 HydrophobicContact CG2-CG2 4.26Å; V35-L151 HydrophobicContact CG2-CD2 4.38Å
36A98.7Very high97.1Very high0 Ų046.6 Ų46.60%023%0.23CC..EExtended strand (participates in β ladder)trans-118.3158.7175.100000111.4C46 G47 F49 A56 F58 E71 I72A36-C46 CarbonylContact O-C 3.6Å; A36-C46 WeakPolarHBondContact O-CA 3.44Å; A36-C46 WeakPolarHBondContact O-CB 3.45Å; A36-G47 PolarHBondContact N-O 3.08Å; A36-G47 PolarHBondContact O-N 3.38Å; A36-F49 HydrophobicContact CB-CB 4.02Å; A36-A56 HydrophobicContact CB-CB 4.03Å; A36-F58 HydrophobicContact CB-CE1 4.32Å; A36-F58 HydrophobicContact CB-CZ 3.89Å; A36-E71 CarbonylContact C-O 3.6Å; A36-E71 VanDerWaalsContact CA-O 3.26Å; A36-E71 WeakPolarHBondContact CA-O 3.23Å; A36-I72 HydrophobicContact CB-CD1 3.86Å
37R98.6Very high97.1Very high40 Ų4045.9 Ų45.915%0.15122%0.224CC..EExtended strand (participates in β ladder)trans-138.3156.8163.975.5178-173.3-174.3-2.4111.5W14 L44 I45 C46 E71 A102W14-R37 VanDerWaalsContact CB-NH2 3.28Å; W14-R37 VanDerWaalsContact CD2-CD 3.47Å; W14-R37 HydrophobicContact CD2-CG 3.96Å; W14-R37 HydrophobicContact CE3-CB 4.24Å; W14-R37 HydrophobicContact CE3-CG 3.5Å; W14-R37 VanDerWaalsContact CE3-CG 3.5Å; W14-R37 VanDerWaalsContact CG-NH2 3.33Å; W14-R37 HydrophobicContact CH2-CB 3.97Å; W14-R37 HydrophobicContact CH2-CG 4.03Å; W14-R37 HydrophobicContact CZ2-CG 4.46Å; W14-R37 HydrophobicContact CZ3-CB 3.74Å; W14-R37 HydrophobicContact CZ3-CG 3.53Å; W14-R37 VanDerWaalsContact NE1-NH1 3.17Å; R37-L44 HydrophobicContact CG-CD1 4.29Å; R37-I45 CarbonylContact C-O 3.56Å; R37-I45 WeakPolarHBondContact CA-O 3.47Å; R37-I45 VanDerWaalsContact CB-O 3.26Å; R37-I45 WeakPolarHBondContact CB-O 3.42Å; R37-C46 HydrophobicContact CB-CB 4.37Å; R37-E71 HydrophobicContact CG-CB 3.9Å; R37-E71 WeakPolarHBondContact CG-OE2 3.27Å; R37-E71 IonicContact CZ-OE1 2.66Å; R37-E71 IonicContact CZ-OE2 2.71Å; R37-E71 PolarHBondContact N-O 3.38Å; R37-E71 IonicContact NE-OE1 3.52Å; R37-E71 IonicContact NE-OE2 3.05Å; R37-E71 PolarHBondContact NE-OE2 3.4Å; R37-E71 IonicContact NH2-OE1 3.65Å; R37-E71 PolarHBondContact NH2-OE1 3.41Å; R37-E71 IonicContact NH2-OE2 3.43Å; R37-E71 PolarHBondContact NH2-OE2 2.87Å; R37-E71 PolarHBondContact O-N 3.21Å; R37-A102 VanDerWaalsContact CD-O 3.26Å; R37-A102 WeakPolarHBondContact CD-O 3.28Å; R37-A102 PolarHBondContact NH1-O 2.79Å; R37-A102 VanDerWaalsContact NH1-O 3.16Å
38C97.9Very high97.2Very high15 Ų1545.8 Ų45.810%0.10122%0.222CC..EExtended strand (participates in β ladder)trans-150.6154.5173.9-170.70000110.1I40 I45 F58 V67 D69C38-I40 HydrophobicContact CB-CD1 4.34Å; C38-I40 HydrophobicContact CB-CG1 4.44Å; C38-I45 PolarHBondContact N-O 3.34Å; C38-I45 PolarHBondContact O-N 2.81Å; C38-F58 HydrophobicContact CB-CD2 4.26Å; C38-F58 HydrophobicContact CB-CE1 4.3Å; C38-F58 HydrophobicContact CB-CE2 3.65Å; C38-F58 HydrophobicContact CB-CZ 3.67Å; C38-V67 HydrophobicContact CB-CG2 4.49Å; C38-D69 PolarHBondContact SG-O 2.8Å; C38-D69 VanDerWaalsContact SG-O 3.42Å
39R97.5Very high97.3Very high158 Ų15840.6 Ų40.660%0.59620%0.2SC*.EExtended strand (participates in β ladder)trans-87.4119.5172.9-177.2175.1-66.8-83.1-2109.3D42 D43 L44R39-D42 PolarHBondContact NH1-O 2.86Å; R39-D43 CarbonylContact C-O 3.55Å; R39-D43 VanDerWaalsContact CA-O 3.27Å; R39-D43 WeakPolarHBondContact CA-O 3.36Å; R39-L44 HydrophobicContact CB-CD1 4.4Å
40I95.5Very high97.3Very high15 Ų1540.4 Ų40.48%0.07720%0.197CC..EExtended strand (participates in β ladder)trans-135.6121.8-176-60.5156.2000107.8C38 D42 D43 I45 F58 V60 L65C38-I40 HydrophobicContact CB-CD1 4.34Å; C38-I40 HydrophobicContact CB-CG1 4.44Å; I40-D42 VanDerWaalsContact C-N 3.3Å; I40-D42 PolarHBondContact O-N 2.9Å; I40-D43 PolarHBondContact N-O 3.09Å; I40-D43 WeakPolarHBondContact O-CB 3.39Å; I40-D43 PolarHBondContact O-N 2.84Å; I40-I45 HydrophobicContact CB-CD1 4.23Å; I40-I45 HydrophobicContact CD1-CB 4.48Å; I40-I45 HydrophobicContact CD1-CD1 4.43Å; I40-F58 HydrophobicContact CD1-CB 3.82Å; I40-F58 HydrophobicContact CD1-CD2 4.11Å; I40-F58 HydrophobicContact CD1-CG 3.87Å; I40-V60 HydrophobicContact CD1-CG2 3.93Å; I40-V60 HydrophobicContact CG2-CG1 4.13Å; I40-V60 HydrophobicContact CG2-CG2 4.26Å; I40-L65 HydrophobicContact CD1-CD2 3.82Å; I40-L65 HydrophobicContact CG1-CD2 4.05Å; I40-L65 HydrophobicContact CG2-CD2 3.97Å
41N92Very high97.3Very high115 Ų11541.4 Ų41.462%0.61520%0.2SC*.THydrogen-bonded Turntrans49.446.1178.7-59-28.4000113.9D43N41-D43 PolarHBondContact O-N 3.33Å; N41-D43 VanDerWaalsContact O-N 3.12Å
42D94.5Very high97.3Very high121 Ų12141.3 Ų41.365%0.64720%0.197SC*.THydrogen-bonded Turntrans69.3-13-174.3-58.8-47.5000116.7R39 I40 K106R39-D42 PolarHBondContact NH1-O 2.86Å; I40-D42 VanDerWaalsContact C-N 3.3Å; I40-D42 PolarHBondContact O-N 2.9Å; D42-K106 HydrophobicContact CB-CB 4.21Å
43D97Very high97.3Very high30 Ų3045.9 Ų45.916%0.1621%0.21CC..EExtended strand (participates in β ladder)trans-78.2142.6172.2-62.6-9.8000110.4R39 I40 N41 I45 N105 K106R39-D43 CarbonylContact C-O 3.55Å; R39-D43 VanDerWaalsContact CA-O 3.27Å; R39-D43 WeakPolarHBondContact CA-O 3.36Å; I40-D43 PolarHBondContact N-O 3.09Å; I40-D43 WeakPolarHBondContact O-CB 3.39Å; I40-D43 PolarHBondContact O-N 2.84Å; N41-D43 PolarHBondContact O-N 3.33Å; N41-D43 VanDerWaalsContact O-N 3.12Å; D43-I45 HydrophobicContact CB-CD1 3.76Å; D43-I45 HydrophobicContact CB-CG1 3.55Å; D43-N105 HydrophobicContact CB-CB 4.44Å; D43-N105 VanDerWaalsContact OD1-CA 3.24Å; D43-N105 WeakPolarHBondContact OD1-CA 3.08Å; D43-N105 WeakPolarHBondContact OD1-CB 3.41Å; D43-K106 WeakPolarHBondContact OD1-CB 3.45Å; D43-K106 PolarHBondContact OD1-N 3.38Å
44L97.9Very high97.2Very high21 Ų2145.5 Ų45.511%0.1121%0.212CC..EExtended strand (participates in β ladder)trans-100.3104.4166-17562.9000108.2R37 R39 G103 I104R37-L44 HydrophobicContact CG-CD1 4.29Å; R39-L44 HydrophobicContact CB-CD1 4.4Å; L44-G103 CarbonylContact O-C 3.31Å; L44-G103 VanDerWaalsContact O-CA 3.31Å; L44-G103 WeakPolarHBondContact O-CA 3.35Å; L44-I104 PolarHBondContact N-O 2.82Å; L44-I104 PolarHBondContact O-N 2.99Å
45I97.7Very high97.2Very high2 Ų247.3 Ų47.31%0.0122%0.221CC..EExtended strand (participates in β ladder)trans-111.9141-167-56.6-179.4000109.8R37 C38 I40 D43 F58 V60 L111 K126R37-I45 CarbonylContact C-O 3.56Å; R37-I45 WeakPolarHBondContact CA-O 3.47Å; R37-I45 VanDerWaalsContact CB-O 3.26Å; R37-I45 WeakPolarHBondContact CB-O 3.42Å; C38-I45 PolarHBondContact N-O 3.34Å; C38-I45 PolarHBondContact O-N 2.81Å; I40-I45 HydrophobicContact CB-CD1 4.23Å; I40-I45 HydrophobicContact CD1-CB 4.48Å; I40-I45 HydrophobicContact CD1-CD1 4.43Å; D43-I45 HydrophobicContact CB-CD1 3.76Å; D43-I45 HydrophobicContact CB-CG1 3.55Å; I45-F58 HydrophobicContact CG2-CD1 4.31Å; I45-F58 WeakPolarHBondContact O-CE1 3.33Å; I45-V60 HydrophobicContact CD1-CG2 4.15Å; I45-L111 HydrophobicContact CB-CD2 4.34Å; I45-L111 HydrophobicContact CG1-CD2 4.07Å; I45-L111 HydrophobicContact CG2-CD2 4.31Å; I45-K126 HydrophobicContact CG2-CD 3.62Å
46C98.4Very high97.2Very high0 Ų047.3 Ų47.30%022%0.221CC..EExtended strand (participates in β ladder)trans-99.7159170.258.50000113.4A36 R37 A102 G125A36-C46 CarbonylContact O-C 3.6Å; A36-C46 WeakPolarHBondContact O-CA 3.44Å; A36-C46 WeakPolarHBondContact O-CB 3.45Å; R37-C46 HydrophobicContact CB-CB 4.37Å; C46-A102 HydrophobicContact CB-CB 3.39Å; C46-A102 WeakPolarHBondContact SG-CB 3.39Å; C46-G125 PolarHBondContact SG-O 2.95Å
47G98.5Very high97.2Very high0 Ų048.3 Ų48.30%022%0.224CC..EExtended strand (participates in β ladder)trans-169.2-163.2-175.800000110.8A36 Y57 V124A36-G47 PolarHBondContact N-O 3.08Å; A36-G47 PolarHBondContact O-N 3.38Å; G47-Y57 WeakPolarHBondContact CA-O 3.44Å; G47-V124 CarbonylContact C-O 3.48Å; G47-V124 WeakPolarHBondContact CA-O 3.37Å; G47-V124 VanDerWaalsContact O-CG1 3.3Å; G47-V124 WeakPolarHBondContact O-CG1 3.28Å
48K98.4Very high97.2Very high17 Ų1746.4 Ų46.47%0.07422%0.217CC..EExtended strand (participates in β ladder)trans-101.5139.1-177.671.1-173.1-177.9-163.90110.8I33 Y34 A56 Y57 E64 C123 V124 P137I33-K48 HydrophobicContact CG2-CB 3.99Å; Y34-K48 CarbonylContact O-C 3.54Å; Y34-K48 WeakPolarHBondContact O-CA 3.41Å; K48-A56 CarbonylContact O-C 3.58Å; K48-A56 WeakPolarHBondContact O-CA 3.45Å; K48-Y57 HydrophobicContact CG-CD2 4.27Å; K48-Y57 PolarHBondContact N-O 3.47Å; K48-Y57 PolarHBondContact O-N 2.96Å; K48-E64 WeakPolarHBondContact CE-OE2 3.36Å; K48-E64 IonicContact NZ-OE2 3.01Å; K48-E64 PolarHBondContact NZ-OE2 3.12Å; K48-C123 HydrophobicContact CD-CB 4.31Å; K48-V124 HydrophobicContact CB-CB 4.05Å; K48-V124 PolarHBondContact N-O 2.82Å; K48-P137 HydrophobicContact CD-CG 4.21Å; K48-P137 WeakPolarHBondContact CE-O 3.4Å; K48-P137 HydrophobicContact CG-CG 4.08Å; K48-P137 PolarHBondContact NZ-O 2.69Å
49F98.6Very high97.2Very high1 Ų145.7 Ų45.70%0.00421%0.212CC..EExtended strand (participates in β ladder)trans-98.5128.7157.4172.9-97.3000109L22 I33 Y34 A36 E51 K55 A56 Y70 I72L22-F49 HydrophobicContact CB-CE1 4.06Å; L22-F49 HydrophobicContact CD1-CD1 3.9Å; L22-F49 HydrophobicContact CD1-CE1 3.83Å; L22-F49 HydrophobicContact CD2-CE1 4.45Å; L22-F49 HydrophobicContact CG-CE1 4.33Å; I33-F49 WeakPolarHBondContact CA-O 2.79Å; Y34-F49 AromaticContact CD2-CD1 3.95Å; Y34-F49 HydrophobicContact CD2-CD1 3.95Å; Y34-F49 HydrophobicContact CG-CD1 4.47Å; Y34-F49 PolarHBondContact N-O 3.43Å; Y34-F49 PolarHBondContact O-N 3.12Å; A36-F49 HydrophobicContact CB-CB 4.02Å; F49-E51 HydrophobicContact CE1-CB 4.01Å; F49-K55 WeakPolarHBondContact CA-O 3.29Å; F49-K55 VanDerWaalsContact CD2-C 3.47Å; F49-K55 VanDerWaalsContact CD2-O 3.24Å; F49-K55 WeakPolarHBondContact CD2-O 3.4Å; F49-A56 HydrophobicContact CD2-CB 4.41Å; F49-Y70 HydrophobicContact CD2-CD2 4.36Å; F49-Y70 HydrophobicContact CD2-CE1 4.16Å; F49-Y70 AromaticContact CD2-CE2 3.61Å; F49-Y70 HydrophobicContact CD2-CE2 3.61Å; F49-Y70 AromaticContact CD2-CZ 3.54Å; F49-Y70 HydrophobicContact CE2-CE1 4.16Å; F49-Y70 AromaticContact CE2-CE2 3.84Å; F49-Y70 HydrophobicContact CE2-CE2 3.84Å; F49-Y70 AromaticContact CE2-CZ 3.41Å; F49-Y70 VanDerWaalsContact CE2-CZ 3.41Å; F49-Y70 WeakPolarHBondContact CE2-OH 3.2Å; F49-Y70 HydrophobicContact CG-CE2 4.37Å; F49-I72 HydrophobicContact CB-CD1 3.55Å; F49-I72 HydrophobicContact CD1-CD1 4.35Å; F49-I72 HydrophobicContact CD2-CD1 4.3Å; F49-I72 HydrophobicContact CG-CD1 3.82Å
50S97.8Very high97.2Very high7 Ų739 Ų395%0.04919%0.189CC..EExtended strand (participates in β ladder)trans-100.9110.5173.2176.20000109.1K52 Y53 G54 K55S50-K52 PolarHBondContact O-N 3.02Å; S50-Y53 PolarHBondContact O-N 2.79Å; S50-Y53 VanDerWaalsContact OG-CD2 3.22Å; S50-Y53 WeakPolarHBondContact OG-CD2 3.33Å; S50-Y53 PolarHBondContact OG-N 2.85Å; S50-G54 PolarHBondContact O-N 2.83Å; S50-K55 PolarHBondContact N-O 3.11Å; S50-K55 PolarHBondContact O-N 2.94Å
51E96.8Very high97.1Very high90 Ų9044.9 Ų44.942%0.42122%0.221SC..THydrogen-bonded Turntrans-61.8-33.3174179-176.2-149.100111.1L22 S32 Y34 F49 Y53 G54L22-E51 HydrophobicContact CD2-CB 4.47Å; L22-E51 HydrophobicContact CD2-CG 4.24Å; S32-E51 PolarHBondContact O-N 3.39Å; S32-E51 PolarHBondContact OG-OE2 2.92Å; Y34-E51 HydrophobicContact CD2-CB 4.42Å; Y34-E51 HydrophobicContact CE2-CB 3.92Å; F49-E51 HydrophobicContact CE1-CB 4.01Å; E51-Y53 VanDerWaalsContact C-N 3.29Å; E51-Y53 PolarHBondContact O-N 2.86Å; E51-G54 PolarHBondContact O-N 2.84Å
52K95.6Very high97.4Very high149 Ų14941 Ų4165%0.64821%0.209SC*.THydrogen-bonded Turntrans-58.3-39.6175.8-179-175.1177.6-168.10112.6S50S50-K52 PolarHBondContact O-N 3.02Å
53Y96.2Very high97.6Very high131 Ų13141.1 Ų41.151%0.51420%0.203SC..THydrogen-bonded Turntrans-100-13.7-178.1-58.1-53.5000113.2S50 E51 K55 Y57S50-Y53 PolarHBondContact O-N 2.79Å; S50-Y53 VanDerWaalsContact OG-CD2 3.22Å; S50-Y53 WeakPolarHBondContact OG-CD2 3.33Å; S50-Y53 PolarHBondContact OG-N 2.85Å; E51-Y53 VanDerWaalsContact C-N 3.29Å; E51-Y53 PolarHBondContact O-N 2.86Å; Y53-K55 VanDerWaalsContact C-N 3.34Å; Y53-Y57 HydrophobicContact CD2-CE2 4.3Å
54G97.1Very high97.6Very high17 Ų1741.4 Ų41.418%0.17520%0.203CC..THydrogen-bonded Turntrans66.333.3-176.100000113G20 S50 E51G20-G54 WeakPolarHBondContact CA-O 2.88Å; G20-G54 PolarHBondContact N-O 2.9Å; S50-G54 PolarHBondContact O-N 2.83Å; E51-G54 PolarHBondContact O-N 2.84Å
55K97.7Very high97.6Very high64 Ų6443.6 Ų43.628%0.27822%0.215SC..EExtended strand (participates in β ladder)trans-144.7156.6-174.4-59.2-175.1-166.5174.60112.6F49 S50 Y53 Y57 E66 I68F49-K55 WeakPolarHBondContact CA-O 3.29Å; F49-K55 VanDerWaalsContact CD2-C 3.47Å; F49-K55 VanDerWaalsContact CD2-O 3.24Å; F49-K55 WeakPolarHBondContact CD2-O 3.4Å; S50-K55 PolarHBondContact N-O 3.11Å; S50-K55 PolarHBondContact O-N 2.94Å; Y53-K55 VanDerWaalsContact C-N 3.34Å; K55-Y57 HydrophobicContact CB-CE2 3.96Å; K55-E66 HydrophobicContact CB-CG 4.16Å; K55-E66 HydrophobicContact CD-CG 3.57Å; K55-E66 WeakPolarHBondContact CD-OE1 3.03Å; K55-E66 VanDerWaalsContact CD-OE2 3.27Å; K55-E66 WeakPolarHBondContact CD-OE2 3.28Å; K55-E66 WeakPolarHBondContact CE-OE1 3.28Å; K55-E66 HydrophobicContact CG-CG 4.47Å; K55-E66 IonicContact NZ-OE1 3.86Å; K55-E66 PolarHBondContact NZ-OE1 2.79Å; K55-E66 IonicContact NZ-OE2 2.67Å; K55-E66 PolarHBondContact NZ-OE2 2.98Å; K55-E66 VanDerWaalsContact NZ-OE2 3.12Å; K55-I68 HydrophobicContact CG-CG2 4.46Å
56A98.4Very high97.7Very high0 Ų047.9 Ų47.90%024%0.235CC..EExtended strand (participates in β ladder)trans-102.5146172.900000111.1A36 K48 F49 F58 E66 V67 Y70A36-A56 HydrophobicContact CB-CB 4.03Å; K48-A56 CarbonylContact O-C 3.58Å; K48-A56 WeakPolarHBondContact O-CA 3.45Å; F49-A56 HydrophobicContact CD2-CB 4.41Å; A56-F58 HydrophobicContact CB-CE2 3.56Å; A56-F58 HydrophobicContact CB-CZ 3.91Å; A56-E66 WeakPolarHBondContact O-CA 3.24Å; A56-V67 HydrophobicContact CB-CG2 3.95Å; A56-V67 PolarHBondContact N-O 3.11Å; A56-V67 VanDerWaalsContact N-O 3.11Å; A56-V67 PolarHBondContact O-N 3.13Å; A56-Y70 HydrophobicContact CB-CD1 3.59Å; A56-Y70 HydrophobicContact CB-CD2 4.3Å; A56-Y70 HydrophobicContact CB-CE1 4.25Å; A56-Y70 HydrophobicContact CB-CG 3.66Å
57Y98.5Very high97.6Very high21 Ų2148.8 Ų48.88%0.08224%0.241CC..EExtended strand (participates in β ladder)trans-130.7132.2-175.1-60.5-87.1000109.3G47 K48 Y53 K55 E64 L65 E66 P137G47-Y57 WeakPolarHBondContact CA-O 3.44Å; K48-Y57 HydrophobicContact CG-CD2 4.27Å; K48-Y57 PolarHBondContact N-O 3.47Å; K48-Y57 PolarHBondContact O-N 2.96Å; Y53-Y57 HydrophobicContact CD2-CE2 4.3Å; K55-Y57 HydrophobicContact CB-CE2 3.96Å; Y57-E64 HydrophobicContact CD1-CG 3.74Å; Y57-E64 HydrophobicContact CG-CG 4.29Å; Y57-L65 CarbonylContact C-O 3.51Å; Y57-L65 VanDerWaalsContact CA-O 3.29Å; Y57-L65 WeakPolarHBondContact CA-O 3.5Å; Y57-E66 HydrophobicContact CD1-CB 4.06Å; Y57-E66 HydrophobicContact CD1-CG 4.18Å; Y57-E66 HydrophobicContact CE1-CB 3.9Å; Y57-E66 HydrophobicContact CE1-CG 3.65Å; Y57-E66 WeakPolarHBondContact CE1-OE2 3.01Å; Y57-E66 PolarHBondContact OH-OE2 2.94Å; Y57-P137 WeakPolarHBondContact O-CG 3.11Å
58F98.4Very high97.6Very high0 Ų052.8 Ų52.80%026%0.261CS..EExtended strand (participates in β ladder)trans-129.1136.2-173.2-64.9-77.4000111.5A36 C38 I40 I45 A56 V60 L65 V67A36-F58 HydrophobicContact CB-CE1 4.32Å; A36-F58 HydrophobicContact CB-CZ 3.89Å; C38-F58 HydrophobicContact CB-CD2 4.26Å; C38-F58 HydrophobicContact CB-CE1 4.3Å; C38-F58 HydrophobicContact CB-CE2 3.65Å; C38-F58 HydrophobicContact CB-CZ 3.67Å; I40-F58 HydrophobicContact CD1-CB 3.82Å; I40-F58 HydrophobicContact CD1-CD2 4.11Å; I40-F58 HydrophobicContact CD1-CG 3.87Å; I45-F58 HydrophobicContact CG2-CD1 4.31Å; I45-F58 WeakPolarHBondContact O-CE1 3.33Å; A56-F58 HydrophobicContact CB-CE2 3.56Å; A56-F58 HydrophobicContact CB-CZ 3.91Å; F58-V60 HydrophobicContact CB-CG2 4.03Å; F58-V60 PolarHBondContact O-N 2.81Å; F58-L65 PolarHBondContact N-O 2.8Å; F58-L65 PolarHBondContact O-N 2.93Å; F58-V67 HydrophobicContact CD2-CG1 4.45Å; F58-V67 HydrophobicContact CD2-CG2 3.78Å; F58-V67 HydrophobicContact CE2-CG2 3.35Å
59P98.1Very high97.5Very high0 Ų056.7 Ų56.70%028%0.283CS..EExtended strand (participates in β ladder)trans-78.5113.5172.830.3-27.5000109.2K126 C135 E142P59-K126 HydrophobicContact CG-CD 4.03Å; P59-K126 HydrophobicContact CG-CG 4.04Å; P59-K126 WeakPolarHBondContact O-CE 3.27Å; P59-K126 PolarHBondContact O-NZ 3.04Å; P59-C135 HydrophobicContact CB-CB 3.99Å; P59-C135 HydrophobicContact CG-CB 4.23Å; P59-C135 WeakPolarHBondContact CG-O 3.09Å; P59-E142 HydrophobicContact CB-CB 4.2Å; P59-E142 HydrophobicContact CB-CG 3.63Å; P59-E142 VanDerWaalsContact CB-OE2 3.31Å; P59-E142 WeakPolarHBondContact CB-OE2 3.17Å
60V97.2Very high97.5Very high17 Ų1757 Ų5710%0.10328%0.284CS..EExtended strand (participates in β ladder)trans-140.4120.1-175.9-172.90000109.8I40 I45 F58 G62 K63 L65 E142I40-V60 HydrophobicContact CD1-CG2 3.93Å; I40-V60 HydrophobicContact CG2-CG1 4.13Å; I40-V60 HydrophobicContact CG2-CG2 4.26Å; I45-V60 HydrophobicContact CD1-CG2 4.15Å; F58-V60 HydrophobicContact CB-CG2 4.03Å; F58-V60 PolarHBondContact O-N 2.81Å; V60-G62 PolarHBondContact O-N 3.09Å; V60-G62 VanDerWaalsContact O-N 3.12Å; V60-K63 PolarHBondContact N-O 3.25Å; V60-K63 PolarHBondContact O-N 2.92Å; V60-L65 HydrophobicContact CB-CB 4.47Å; V60-L65 HydrophobicContact CG2-CB 4.08Å; V60-L65 HydrophobicContact CG2-CD2 4.28Å; V60-E142 PolarHBondContact N-OE2 2.85Å
61D95.2Very high97.5Very high139 Ų13958.8 Ų58.874%0.74329%0.292SS*.THydrogen-bonded Turntrans47.243.3172.8-59.7-30.8000114.1
62G97.2Very high97.6Very high35 Ų3554.5 Ų54.536%0.36127%0.271SS..THydrogen-bonded Turntrans86.20.2179.800000115.1V60 E142V60-G62 PolarHBondContact O-N 3.09Å; V60-G62 VanDerWaalsContact O-N 3.12Å; G62-E142 VanDerWaalsContact C-CB 3.45Å; G62-E142 PolarHBondContact O-N 2.83Å; G62-E142 VanDerWaalsContact O-N 3.08Å
63K98.3Very high97.7Very high123 Ų12347.6 Ų47.654%0.53524%0.241SC..EExtended strand (participates in β ladder)trans-123.4155.4-176.3-65.9-64.6175.1-170.60113.6V60 D141V60-K63 PolarHBondContact N-O 3.25Å; V60-K63 PolarHBondContact O-N 2.92Å; K63-D141 IonicContact NZ-OD1 2.74Å; K63-D141 PolarHBondContact NZ-OD1 2.96Å
64E98.4Very high97.7Very high35 Ų3541.4 Ų41.416%0.16422%0.217CC..EExtended strand (participates in β ladder)trans-86.6107166.1175.3171.668.100108.5K48 Y57 P137 W138 G139 G140K48-E64 WeakPolarHBondContact CE-OE2 3.36Å; K48-E64 IonicContact NZ-OE2 3.01Å; K48-E64 PolarHBondContact NZ-OE2 3.12Å; Y57-E64 HydrophobicContact CD1-CG 3.74Å; Y57-E64 HydrophobicContact CG-CG 4.29Å; E64-P137 HydrophobicContact CB-CB 4.08Å; E64-P137 HydrophobicContact CG-CB 3.66Å; E64-P137 WeakPolarHBondContact OE2-CB 3.38Å; E64-W138 VanDerWaalsContact OE2-CA 3.25Å; E64-W138 WeakPolarHBondContact OE2-CA 2.98Å; E64-W138 PolarHBondContact OE2-N 3.01Å; E64-W138 VanDerWaalsContact OE2-N 3.12Å; E64-G139 PolarHBondContact OE1-N 2.91Å; E64-G140 VanDerWaalsContact CB-C 3.49Å; E64-G140 PolarHBondContact N-O 3.47Å; E64-G140 VanDerWaalsContact N-O 3.12Å; E64-G140 PolarHBondContact OE1-N 2.99Å
65L98.1Very high97.6Very high68 Ų6843.7 Ų43.736%0.35623%0.226SC..EExtended strand (participates in β ladder)trans-86.9122.7174-177.566.8000109.9I40 Y57 F58 V60 V67I40-L65 HydrophobicContact CD1-CD2 3.82Å; I40-L65 HydrophobicContact CG1-CD2 4.05Å; I40-L65 HydrophobicContact CG2-CD2 3.97Å; Y57-L65 CarbonylContact C-O 3.51Å; Y57-L65 VanDerWaalsContact CA-O 3.29Å; Y57-L65 WeakPolarHBondContact CA-O 3.5Å; F58-L65 PolarHBondContact N-O 2.8Å; F58-L65 PolarHBondContact O-N 2.93Å; V60-L65 HydrophobicContact CB-CB 4.47Å; V60-L65 HydrophobicContact CG2-CB 4.08Å; V60-L65 HydrophobicContact CG2-CD2 4.28Å; L65-V67 HydrophobicContact CD2-CG1 4.14Å; L65-V67 HydrophobicContact CG-CG1 4.06Å
66E98.1Very high97.3Very high91 Ų9143.5 Ų43.543%0.42523%0.23SC..EExtended strand (participates in β ladder)trans-91.9132.8173.6-175-173.799.400110.6K55 A56 Y57K55-E66 HydrophobicContact CB-CG 4.16Å; K55-E66 HydrophobicContact CD-CG 3.57Å; K55-E66 WeakPolarHBondContact CD-OE1 3.03Å; K55-E66 VanDerWaalsContact CD-OE2 3.27Å; K55-E66 WeakPolarHBondContact CD-OE2 3.28Å; K55-E66 WeakPolarHBondContact CE-OE1 3.28Å; K55-E66 HydrophobicContact CG-CG 4.47Å; K55-E66 IonicContact NZ-OE1 3.86Å; K55-E66 PolarHBondContact NZ-OE1 2.79Å; K55-E66 IonicContact NZ-OE2 2.67Å; K55-E66 PolarHBondContact NZ-OE2 2.98Å; K55-E66 VanDerWaalsContact NZ-OE2 3.12Å; A56-E66 WeakPolarHBondContact O-CA 3.24Å; Y57-E66 HydrophobicContact CD1-CB 4.06Å; Y57-E66 HydrophobicContact CD1-CG 4.18Å; Y57-E66 HydrophobicContact CE1-CB 3.9Å; Y57-E66 HydrophobicContact CE1-CG 3.65Å; Y57-E66 WeakPolarHBondContact CE1-OE2 3.01Å; Y57-E66 PolarHBondContact OH-OE2 2.94Å
67V97.3Very high96.9Very high20 Ų2044.1 Ų44.112%0.12124%0.237CC..EExtended strand (participates in β ladder)trans-138156.7176.2-52.30000111.9C38 A56 F58 L65 Y70C38-V67 HydrophobicContact CB-CG2 4.49Å; A56-V67 HydrophobicContact CB-CG2 3.95Å; A56-V67 PolarHBondContact N-O 3.11Å; A56-V67 VanDerWaalsContact N-O 3.11Å; A56-V67 PolarHBondContact O-N 3.13Å; F58-V67 HydrophobicContact CD2-CG1 4.45Å; F58-V67 HydrophobicContact CD2-CG2 3.78Å; F58-V67 HydrophobicContact CE2-CG2 3.35Å; L65-V67 HydrophobicContact CD2-CG1 4.14Å; L65-V67 HydrophobicContact CG-CG1 4.06Å; V67-Y70 HydrophobicContact CG2-CD1 4.45Å
68I97.4Very high96.3Very high84 Ų8447.8 Ų47.843%0.43126%0.257SS..SBendtrans-111.8-9.4-179.760.5170.3000113.3K18 D19 K55 Y70K18-I68 CarbonylContact C-O 3.54Å; K18-I68 WeakPolarHBondContact CA-O 3.47Å; K18-I68 VanDerWaalsContact CB-O 3.27Å; K18-I68 WeakPolarHBondContact CB-O 3.43Å; D19-I68 PolarHBondContact N-O 2.82Å; K55-I68 HydrophobicContact CG-CG2 4.46Å; I68-Y70 WeakPolarHBondContact O-CE1 3.46Å
69D96.9Very high95.7Very high98 Ų9853.8 Ų53.852%0.52430%0.296SS..EExtended strand (participates in β ladder)trans-115.7119.4173.758.1-46.4000109.6C38C38-D69 PolarHBondContact SG-O 2.8Å; C38-D69 VanDerWaalsContact SG-O 3.42Å
70Y98Very high94.8Very high9 Ų957.8 Ų57.84%0.03534%0.337CS..EExtended strand (participates in β ladder)trans-158.8168.7-169.748.3-92.9000111V17 G20 L21 F49 A56 V67 I68 I72V17-Y70 HydrophobicContact CG2-CD2 3.7Å; V17-Y70 HydrophobicContact CG2-CE2 3.35Å; V17-Y70 PolarHBondContact N-O 2.83Å; V17-Y70 PolarHBondContact O-N 3.28Å; V17-Y70 VanDerWaalsContact O-N 3.12Å; G20-Y70 WeakPolarHBondContact CA-OH 3.09Å; G20-Y70 PolarHBondContact N-OH 2.9Å; L21-Y70 PolarHBondContact N-OH 3Å; L21-Y70 PolarHBondContact O-OH 3.32Å; L21-Y70 VanDerWaalsContact O-OH 3.13Å; F49-Y70 HydrophobicContact CD2-CD2 4.36Å; F49-Y70 HydrophobicContact CD2-CE1 4.16Å; F49-Y70 AromaticContact CD2-CE2 3.61Å; F49-Y70 HydrophobicContact CD2-CE2 3.61Å; F49-Y70 AromaticContact CD2-CZ 3.54Å; F49-Y70 HydrophobicContact CE2-CE1 4.16Å; F49-Y70 AromaticContact CE2-CE2 3.84Å; F49-Y70 HydrophobicContact CE2-CE2 3.84Å; F49-Y70 AromaticContact CE2-CZ 3.41Å; F49-Y70 VanDerWaalsContact CE2-CZ 3.41Å; F49-Y70 WeakPolarHBondContact CE2-OH 3.2Å; F49-Y70 HydrophobicContact CG-CE2 4.37Å; A56-Y70 HydrophobicContact CB-CD1 3.59Å; A56-Y70 HydrophobicContact CB-CD2 4.3Å; A56-Y70 HydrophobicContact CB-CE1 4.25Å; A56-Y70 HydrophobicContact CB-CG 3.66Å; V67-Y70 HydrophobicContact CG2-CD1 4.45Å; I68-Y70 WeakPolarHBondContact O-CE1 3.46Å; Y70-I72 HydrophobicContact CD2-CD1 3.57Å; Y70-I72 HydrophobicContact CD2-CG1 3.78Å; Y70-I72 HydrophobicContact CE2-CD1 3.63Å; Y70-I72 HydrophobicContact CE2-CG1 3.71Å
71E98.6Very high93.9Very high44 Ų4459 Ų5921%0.20635%0.345CS..EExtended strand (participates in β ladder)trans-110.1137.4168.4-61.4168.995.600109.5W14 I15 P16 A36 R37W14-E71 HydrophobicContact CB-CB 4.14Å; W14-E71 HydrophobicContact CE3-CB 4.16Å; I15-E71 WeakPolarHBondContact O-CA 3.46Å; P16-E71 HydrophobicContact CB-CG 4.34Å; P16-E71 HydrophobicContact CG-CG 4.21Å; A36-E71 CarbonylContact C-O 3.6Å; A36-E71 VanDerWaalsContact CA-O 3.26Å; A36-E71 WeakPolarHBondContact CA-O 3.23Å; R37-E71 HydrophobicContact CG-CB 3.9Å; R37-E71 WeakPolarHBondContact CG-OE2 3.27Å; R37-E71 IonicContact CZ-OE1 2.66Å; R37-E71 IonicContact CZ-OE2 2.71Å; R37-E71 PolarHBondContact N-O 3.38Å; R37-E71 IonicContact NE-OE1 3.52Å; R37-E71 IonicContact NE-OE2 3.05Å; R37-E71 PolarHBondContact NE-OE2 3.4Å; R37-E71 IonicContact NH2-OE1 3.65Å; R37-E71 PolarHBondContact NH2-OE1 3.41Å; R37-E71 IonicContact NH2-OE2 3.43Å; R37-E71 PolarHBondContact NH2-OE2 2.87Å; R37-E71 PolarHBondContact O-N 3.21Å
72I98.6Very high92.3Very high0 Ų063.4 Ų63.40%035%0.352CS..EExtended strand (participates in β ladder)trans-103.8133.7174.7-61.8-62.8000109.7I15 V17 L22 P23 A26 A36 F49 Y70 C74I15-I72 PolarHBondContact N-O 2.86Å; I15-I72 PolarHBondContact O-N 2.74Å; V17-I72 HydrophobicContact CG2-CB 4.42Å; V17-I72 HydrophobicContact CG2-CG1 3.63Å; L22-I72 HydrophobicContact CD1-CG2 4.33Å; P23-I72 HydrophobicContact CG-CB 3.78Å; P23-I72 HydrophobicContact CG-CG1 4.29Å; P23-I72 HydrophobicContact CG-CG2 3.94Å; A26-I72 HydrophobicContact CB-CG2 3.57Å; A36-I72 HydrophobicContact CB-CD1 3.86Å; F49-I72 HydrophobicContact CB-CD1 3.55Å; F49-I72 HydrophobicContact CD1-CD1 4.35Å; F49-I72 HydrophobicContact CD2-CD1 4.3Å; F49-I72 HydrophobicContact CG-CD1 3.82Å; Y70-I72 HydrophobicContact CD2-CD1 3.57Å; Y70-I72 HydrophobicContact CD2-CG1 3.78Å; Y70-I72 HydrophobicContact CE2-CD1 3.63Å; Y70-I72 HydrophobicContact CE2-CG1 3.71Å; I72-C74 PolarHBondContact O-N 2.99Å; I72-C74 PolarHBondContact O-SG 3.49Å; I72-C74 VanDerWaalsContact O-SG 3.4Å
73L98.3Very high91.1Very high3 Ų362.7 Ų62.72%0.01634%0.339CS..EExtended strand (participates in β ladder)trans-72.1121.4172.5-174.963.1000109.3L12 W14 A26 V27 V35 L100 I113 L151L12-L73 HydrophobicContact CB-CD1 4.01Å; L12-L73 HydrophobicContact CD1-CD1 4.34Å; W14-L73 HydrophobicContact CD2-CB 4.34Å; W14-L73 HydrophobicContact CD2-CD1 4.01Å; W14-L73 HydrophobicContact CE3-CB 3.88Å; W14-L73 HydrophobicContact CE3-CD1 4.42Å; W14-L73 HydrophobicContact CH2-CB 3.82Å; W14-L73 HydrophobicContact CH2-CD1 4.38Å; W14-L73 HydrophobicContact CH2-CD2 4.47Å; W14-L73 HydrophobicContact CH2-CG 4.45Å; W14-L73 HydrophobicContact CZ2-CB 4.25Å; W14-L73 HydrophobicContact CZ2-CD1 3.93Å; W14-L73 HydrophobicContact CZ2-CD2 4.45Å; W14-L73 HydrophobicContact CZ2-CG 4.44Å; W14-L73 HydrophobicContact CZ3-CB 3.61Å; A26-L73 WeakPolarHBondContact CA-O 3.15Å; V27-L73 HydrophobicContact CB-CB 4.41Å; V27-L73 HydrophobicContact CB-CD2 4.19Å; V27-L73 HydrophobicContact CB-CG 4.25Å; V27-L73 HydrophobicContact CG1-CD2 4.46Å; V27-L73 HydrophobicContact CG2-CB 4.38Å; V27-L73 HydrophobicContact CG2-CD2 3.99Å; V27-L73 HydrophobicContact CG2-CG 3.81Å; V27-L73 PolarHBondContact N-O 2.9Å; V35-L73 HydrophobicContact CB-CB 4.03Å; V35-L73 HydrophobicContact CB-CD2 4.4Å; V35-L73 HydrophobicContact CG1-CB 4.05Å; V35-L73 HydrophobicContact CG1-CD2 4.16Å; V35-L73 PolarHBondContact O-N 3.12Å; L73-L100 HydrophobicContact CD2-CD1 4.35Å; L73-I113 HydrophobicContact CD2-CD1 3.96Å; L73-L151 HydrophobicContact CD2-CD2 3.76Å
74C96.5Very high90.3Very high1 Ų158.2 Ų58.21%0.00733%0.328CS..EExtended strand (participates in β ladder)trans-123.1144.9-177.6-58.80000111.2L12 S13 I15 P23 N25 I72 T76L12-C74 VanDerWaalsContact CA-O 3.31Å; L12-C74 WeakPolarHBondContact CA-O 3.36Å; S13-C74 PolarHBondContact N-O 2.89Å; S13-C74 PolarHBondContact O-N 3.23Å; I15-C74 HydrophobicContact CD1-CB 3.72Å; I15-C74 VanDerWaalsContact CD1-SG 3.58Å; I15-C74 HydrophobicContact CG1-CB 4.09Å; P23-C74 WeakPolarHBondContact CG-SG 3.44Å; N25-C74 WeakPolarHBondContact O-CA 3.21Å; I72-C74 PolarHBondContact O-N 2.99Å; I72-C74 PolarHBondContact O-SG 3.49Å; I72-C74 VanDerWaalsContact O-SG 3.4Å; C74-T76 HydrophobicContact CB-CG2 4.17Å; C74-T76 PolarHBondContact O-N 2.84Å
75N93.5Very high89.9Confident66 Ų6658.6 Ų58.635%0.35333%0.334SS..EExtended strand (participates in β ladder)trans-75.4108163.9-170.8-19.3000109.4P11 L12 N25 G77P11-N75 PolarHBondContact O-OD1 3.07Å; L12-N75 HydrophobicContact CD2-CB 4.45Å; N25-N75 HydrophobicContact CB-CB 4.32Å; N25-N75 VanDerWaalsContact CB-O 3.23Å; N25-N75 WeakPolarHBondContact CB-O 3.43Å; N25-N75 PolarHBondContact ND2-O 3.27Å; N25-N75 PolarHBondContact O-N 2.81Å; N75-G77 PolarHBondContact OD1-N 2.87Å
76T92.5Very high89.8Confident59 Ų5958.5 Ų58.536%0.36233%0.331SS..  trans-112.113179.554.20000111.9P11 S13 I15 C74P11-T76 PolarHBondContact O-N 2.97Å; S13-T76 PolarHBondContact N-OG1 3.43Å; S13-T76 PolarHBondContact OG-OG1 3.4Å; I15-T76 HydrophobicContact CD1-CG2 4.33Å; C74-T76 HydrophobicContact CB-CG2 4.17Å; C74-T76 PolarHBondContact O-N 2.84Å
77G89.2Confident89.7Confident14 Ų1456.3 Ų56.314%0.14432%0.319CS..SBendtrans-64.6159.5177.400000113.7P11 N75 P79P11-G77 PolarHBondContact O-N 3.1Å; N75-G77 PolarHBondContact OD1-N 2.87Å; G77-P79 WeakPolarHBondContact O-CD 3.45Å
78I87.6Confident89.8Confident98 Ų9858.1 Ų58.150%0.50333%0.328SS..PPolyproline II helixtrans-65123.2174.9-62.1162.8000108.1Q9 G80 C81Q9-I78 VanDerWaalsContact OE1-CB 3.27Å; I78-G80 PolarHBondContact O-N 2.95Å; I78-C81 HydrophobicContact CB-CB 4.36Å; I78-C81 WeakPolarHBondContact O-CB 3.32Å; I78-C81 PolarHBondContact O-N 2.99Å
79P83.9Confident89.8Confident126 Ų12659.7 Ų59.782%0.81833%0.334SS*.THydrogen-bonded Turntrans-53.2132.4178.1-27.835.6000112.1G77 C81G77-P79 WeakPolarHBondContact O-CD 3.45Å; P79-C81 VanDerWaalsContact C-N 3.31Å; P79-C81 PolarHBondContact O-N 2.89Å
80G80.2Confident89.8Confident84 Ų8456.5 Ų56.587%0.86632%0.317SS*.THydrogen-bonded Turntrans86.3-12.8-178.900000115.3I78I78-G80 PolarHBondContact O-N 2.95Å
81C77.3Confident89.8Confident42 Ų4259.7 Ų59.728%0.28433%0.334SS..SBendtrans-78.7124.1167.9-65.80000109V4 I78 P79 E83V4-C81 HydrophobicContact CG2-CB 4.1Å; I78-C81 HydrophobicContact CB-CB 4.36Å; I78-C81 WeakPolarHBondContact O-CB 3.32Å; I78-C81 PolarHBondContact O-N 2.99Å; P79-C81 VanDerWaalsContact C-N 3.31Å; P79-C81 PolarHBondContact O-N 2.89Å; C81-E83 PolarHBondContact O-N 3.38Å
82R62.7Low89.7Confident232 Ų23259.4 Ų59.488%0.87534%0.344SS*.  trans-70.2101.8179.9-69.7-176.3-179.5-177.50109.5
83E71.6Confident89.6Confident20 Ų2060.3 Ų60.39%0.09335%0.353CS..  trans-150.8139.3150.8-74.9-159.3133.200108.7M1 A2 P11 C81M1-E83 VanDerWaalsContact C-CD 3.41Å; M1-E83 WeakPolarHBondContact CA-OE1 3.33Å; M1-E83 PolarHBondContact N-OE1 3.12Å; M1-E83 PolarHBondContact N-OE2 3.46Å; A2-E83 WeakPolarHBondContact CA-OE1 3.19Å; A2-E83 WeakPolarHBondContact CA-OE2 3.36Å; A2-E83 HydrophobicContact CB-CB 4.34Å; A2-E83 HydrophobicContact CB-CG 3.25Å; A2-E83 WeakPolarHBondContact CB-OE2 3.22Å; A2-E83 PolarHBondContact N-OE1 3.42Å; A2-E83 PolarHBondContact N-OE2 3.41Å; P11-E83 HydrophobicContact CB-CB 4.16Å; P11-E83 WeakPolarHBondContact CB-OE2 3.49Å; P11-E83 WeakPolarHBondContact CD-OE2 3.41Å; P11-E83 HydrophobicContact CG-CB 4.32Å; P11-E83 WeakPolarHBondContact CG-OE2 3.31Å; C81-E83 PolarHBondContact O-N 3.38Å
84G80.9Confident89.5Confident29 Ų2964.6 Ų64.630%0.29938%0.376SS..EExtended strand (participates in β ladder)trans-138.5173.3177.800000110.4R154G84-R154 PolarHBondContact O-N 2.96Å
85C91.4Very high89.6Confident43 Ų4366.8 Ų66.829%0.29139%0.389SS..EExtended strand (participates in β ladder)trans-101.7153.2164.4-56.70000109.2L12 L151 V152L12-C85 VanDerWaalsContact CD1-SG 3.55Å; C85-L151 HydrophobicContact CB-CD1 3.52Å; C85-L151 HydrophobicContact CB-CG 4.12Å; C85-V152 CarbonylContact C-O 3.6Å; C85-V152 WeakPolarHBondContact CA-O 3.27Å
86E94.6Very high89.7Confident66 Ų6664.9 Ų64.931%0.30838%0.38SS..EExtended strand (participates in β ladder)trans-131.3149.7170.3176.1175.7-140.300110I88 L151 V152 R154E86-I88 HydrophobicContact CG-CG1 4.13Å; E86-L151 WeakPolarHBondContact O-CA 3.3Å; E86-V152 HydrophobicContact CB-CG2 4.01Å; E86-V152 PolarHBondContact N-O 2.8Å; E86-V152 WeakPolarHBondContact O-CG2 3.36Å; E86-V152 PolarHBondContact O-N 2.98Å; E86-R154 HydrophobicContact CB-CG 4.11Å; E86-R154 VanDerWaalsContact CD-CZ 3.42Å; E86-R154 VanDerWaalsContact CD-NE 3.32Å; E86-R154 IonicContact OE1-CZ 2.9Å; E86-R154 IonicContact OE1-NE 2.84Å; E86-R154 IonicContact OE1-NH2 3.89Å; E86-R154 PolarHBondContact OE1-NH2 3.13Å; E86-R154 IonicContact OE2-CZ 3.09Å; E86-R154 IonicContact OE2-NE 3.32Å; E86-R154 PolarHBondContact OE2-NE 3.04Å; E86-R154 IonicContact OE2-NH2 2.69Å; E86-R154 PolarHBondContact OE2-NH2 2.81Å
87W97.5Very high89.9Confident44 Ų4470 Ų7017%0.16740%0.4CS..EExtended strand (participates in β ladder)trans-94.7118.4168.8-66.6101.7000109A29 V35 I113 K115 V124 E149 V150 L151A29-W87 HydrophobicContact CB-CH2 4.44Å; A29-W87 HydrophobicContact CB-CZ2 3.77Å; V35-W87 HydrophobicContact CG2-CH2 4.15Å; V35-W87 HydrophobicContact CG2-CZ2 4.09Å; W87-I113 HydrophobicContact CH2-CG2 3.81Å; W87-I113 HydrophobicContact CZ3-CG2 4.17Å; W87-K115 HydrophobicContact CD2-CB 4.17Å; W87-K115 HydrophobicContact CD2-CD 3.98Å; W87-K115 HydrophobicContact CE3-CB 3.56Å; W87-K115 HydrophobicContact CE3-CD 4.25Å; W87-K115 HydrophobicContact CG-CD 4.45Å; W87-K115 HydrophobicContact CH2-CB 3.69Å; W87-K115 HydrophobicContact CH2-CD 4.43Å; W87-K115 HydrophobicContact CZ2-CB 4.28Å; W87-K115 HydrophobicContact CZ2-CD 4.17Å; W87-K115 HydrophobicContact CZ3-CB 3.3Å; W87-K115 HydrophobicContact CZ3-CD 4.47Å; W87-K115 HydrophobicContact CZ3-CG 4.45Å; W87-V124 HydrophobicContact CH2-CG2 4.37Å; W87-E149 HydrophobicContact CB-CB 3.93Å; W87-E149 HydrophobicContact CB-CG 4.43Å; W87-E149 WeakPolarHBondContact CB-OE1 3.41Å; W87-E149 HydrophobicContact CE3-CB 4.12Å; W87-V150 WeakPolarHBondContact CA-O 3.2Å; W87-L151 HydrophobicContact CD2-CB 4.45Å; W87-L151 HydrophobicContact CD2-CD1 3.84Å; W87-L151 HydrophobicContact CE3-CB 3.93Å; W87-L151 HydrophobicContact CE3-CD1 4.2Å; W87-L151 HydrophobicContact CG-CD1 4.32Å; W87-L151 HydrophobicContact CH2-CB 3.92Å; W87-L151 HydrophobicContact CH2-CD1 4.21Å; W87-L151 HydrophobicContact CH2-CD2 4.35Å; W87-L151 HydrophobicContact CH2-CG 4.4Å; W87-L151 HydrophobicContact CZ2-CB 4.42Å; W87-L151 HydrophobicContact CZ2-CD1 3.85Å; W87-L151 HydrophobicContact CZ2-CD2 4.39Å; W87-L151 HydrophobicContact CZ2-CG 4.46Å; W87-L151 HydrophobicContact CZ3-CB 3.64Å; W87-L151 HydrophobicContact CZ3-CD1 4.37Å; W87-L151 HydrophobicContact CZ3-CG 4.5Å
88I97.5Very high90.1Very high58 Ų5872.6 Ų72.630%0.29741%0.411SS..EExtended strand (participates in β ladder)trans-109.9126.1179.6-62.7-173.9000109.5E86 M90 P96 E149 V150 V152E86-I88 HydrophobicContact CG-CG1 4.13Å; I88-M90 HydrophobicContact CG2-SD 3.99Å; I88-M90 PolarHBondContact O-N 2.95Å; I88-P96 HydrophobicContact CB-CG 4.46Å; I88-E149 CarbonylContact O-C 3.5Å; I88-E149 WeakPolarHBondContact O-CA 3.43Å; I88-V150 PolarHBondContact N-O 3.22Å; I88-V150 PolarHBondContact O-N 2.96Å; I88-V152 HydrophobicContact CD1-CB 4.38Å; I88-V152 HydrophobicContact CD1-CG1 3.95Å; I88-V152 HydrophobicContact CD1-CG2 3.56Å; I88-V152 HydrophobicContact CG1-CG1 4.23Å; I88-V152 HydrophobicContact CG1-CG2 3.85Å
89M98Very high90.6Very high117 Ų11768.7 Ų68.758%0.57639%0.393SS*.EExtended strand (participates in β ladder)trans-64.4126.8176.5-171.671.3-177.600111.2Y147 E149M89-Y147 HydrophobicContact CE-CD1 3.96Å; M89-Y147 HydrophobicContact CE-CG 4.38Å; M89-E149 HydrophobicContact SD-CG 4.14Å
90M98.1Very high91.2Very high32 Ų3264.1 Ų64.116%0.15836%0.362CS..EExtended strand (participates in β ladder)trans-136.9175.9176-56.9-60.1-62.700110.1I88 D94 P96 Y148 V150I88-M90 HydrophobicContact CG2-SD 3.99Å; I88-M90 PolarHBondContact O-N 2.95Å; M90-D94 HydrophobicContact CE-CB 3.31Å; M90-P96 HydrophobicContact CG-CG 4.38Å; M90-P96 HydrophobicContact SD-CB 4.11Å; M90-P96 HydrophobicContact SD-CG 4.23Å; M90-Y148 CarbonylContact C-O 3.53Å; M90-Y148 HydrophobicContact CB-CD2 4.22Å; M90-Y148 HydrophobicContact CB-CE2 3.72Å; M90-Y148 PolarHBondContact N-O 3.41Å; M90-Y148 PolarHBondContact O-N 3.26Å; M90-V150 HydrophobicContact CB-CG2 4.02Å; M90-V150 HydrophobicContact CG-CB 4.33Å; M90-V150 HydrophobicContact CG-CG2 3.61Å
91N97.3Very high92Very high75 Ų7563.6 Ų63.640%0.40134%0.341SS..EExtended strand (participates in β ladder)trans-156.6170.9172.362.189.6000112.1G93 D94 E146 Y147N91-G93 PolarHBondContact O-N 3.07Å; N91-D94 VanDerWaalsContact O-CB 3.28Å; N91-D94 WeakPolarHBondContact O-CB 3.44Å; N91-D94 PolarHBondContact O-N 3.13Å; N91-E146 CarbonylContact C-O 3.59Å; N91-E146 WeakPolarHBondContact CA-O 3.47Å; N91-E146 VanDerWaalsContact CB-O 3.27Å; N91-E146 WeakPolarHBondContact CB-O 3.42Å; N91-Y147 HydrophobicContact CB-CD1 3.85Å; N91-Y147 HydrophobicContact CB-CE1 4.06Å; N91-Y147 HydrophobicContact CB-CG 4.46Å
92G95.6Very high93Very high39 Ų3961.6 Ų61.640%0.40233%0.328SS..THydrogen-bonded Turntrans65.317.4163.900000115.9S132 E146G92-S132 CarbonylContact C-O 3.56Å; G92-S132 VanDerWaalsContact C-O 3.28Å; G92-S132 WeakPolarHBondContact CA-O 3.48Å; G92-E146 PolarHBondContact N-O 3.23Å; G92-E146 VanDerWaalsContact N-O 3.07Å
93G96.8Very high94.6Very high19 Ų1951 Ų5120%0.19629%0.291CS..THydrogen-bonded Turntrans93.5-2.7-17500000114.2N91 E131 S132 Y148N91-G93 PolarHBondContact O-N 3.07Å; G93-E131 WeakPolarHBondContact CA-O 3.26Å; G93-S132 PolarHBondContact N-O 2.93Å; G93-S132 VanDerWaalsContact N-O 3.13Å; G93-Y148 WeakPolarHBondContact CA-OH 3.45Å; G93-Y148 PolarHBondContact N-OH 3.49Å
94D97.5Very high95.9Very high92 Ų9253.8 Ų53.849%0.49231%0.306SS..  trans-66.5144.2177.3-67.8-22.9000111M90 N91 Y148M90-D94 HydrophobicContact CE-CB 3.31Å; N91-D94 VanDerWaalsContact O-CB 3.28Å; N91-D94 WeakPolarHBondContact O-CB 3.44Å; N91-D94 PolarHBondContact O-N 3.13Å; D94-Y148 PolarHBondContact N-OH 2.83Å; D94-Y148 PolarHBondContact O-OH 3.24Å; D94-Y148 VanDerWaalsContact O-OH 3.04Å
95V97.3Very high96.6Very high47 Ų4753.5 Ų53.529%0.28530%0.297SS..  trans-135.9124.9179.51800000108A99 Y112 L127 V150V95-A99 HydrophobicContact CG1-CB 3.2Å; V95-Y112 HydrophobicContact CB-CE2 4.41Å; V95-Y112 HydrophobicContact CG1-CD1 3.79Å; V95-Y112 HydrophobicContact CG1-CD2 4.15Å; V95-Y112 HydrophobicContact CG1-CE1 3.7Å; V95-Y112 HydrophobicContact CG1-CE2 4.06Å; V95-Y112 HydrophobicContact CG1-CG 4Å; V95-Y112 HydrophobicContact CG2-CD2 3.74Å; V95-Y112 HydrophobicContact CG2-CE2 3.82Å; V95-Y112 HydrophobicContact CG2-CG 4.25Å; V95-L127 HydrophobicContact CG2-CD2 3.55Å; V95-V150 HydrophobicContact CG1-CG1 4.47Å
96P97Very high96.8Very high26 Ų2659 Ų5917%0.16932%0.316CS..  trans-73.2164.7-179.234-37.6000110.5I88 M90 A99 V150 V152I88-P96 HydrophobicContact CB-CG 4.46Å; M90-P96 HydrophobicContact CG-CG 4.38Å; M90-P96 HydrophobicContact SD-CB 4.11Å; M90-P96 HydrophobicContact SD-CG 4.23Å; P96-A99 HydrophobicContact CG-CB 4.4Å; P96-A99 WeakPolarHBondContact O-CB 3.23Å; P96-A99 PolarHBondContact O-N 2.71Å; P96-V150 HydrophobicContact CG-CB 4.15Å; P96-V150 HydrophobicContact CG-CG1 4.29Å; P96-V152 HydrophobicContact CB-CG1 4.25Å; P96-V152 HydrophobicContact CG-CG1 3.33Å
97E95.2Very high96.8Very high168 Ų16861.1 Ų61.179%0.78533%0.334SS*.THydrogen-bonded Turntrans-55.2146166.8-66.1-174.3176.600110.8A99E97-A99 PolarHBondContact O-N 2.66Å
98N94.1Very high96.8Very high67 Ų6761.1 Ų61.136%0.35835%0.347SS..THydrogen-bonded Turntrans65.216.9177.9-43.6-52.3000115L100 V152 L153 Y155N98-L100 PolarHBondContact O-N 2.67Å; N98-V152 WeakPolarHBondContact O-CA 3.45Å; N98-L153 PolarHBondContact O-N 2.86Å; N98-Y155 HydrophobicContact CB-CE2 4.26Å; N98-Y155 VanDerWaalsContact CG-CE2 3.43Å; N98-Y155 WeakPolarHBondContact OD1-CE2 3.04Å; N98-Y155 PolarHBondContact OD1-OH 2.92Å
99A97.2Very high96.8Very high17 Ų1760 Ų6014%0.1434%0.343CS..BIsolated β-bridgetrans-56.6133.6167.700000111.3V95 P96 E97 V101 Y112 V150V95-A99 HydrophobicContact CG1-CB 3.2Å; P96-A99 HydrophobicContact CG-CB 4.4Å; P96-A99 WeakPolarHBondContact O-CB 3.23Å; P96-A99 PolarHBondContact O-N 2.71Å; E97-A99 PolarHBondContact O-N 2.66Å; A99-V101 PolarHBondContact O-N 3.45Å; A99-Y112 HydrophobicContact CB-CD1 3.69Å; A99-Y112 HydrophobicContact CB-CE1 3.97Å; A99-V150 HydrophobicContact CB-CG1 3.65Å
100L97Very high96.8Very high29 Ų2956 Ų5615%0.15233%0.326CS..PPolyproline II helixtrans-77.8124.2-179.8-66.6-176.2000110.5L12 L73 N98 I113 L151 L153L12-L100 HydrophobicContact CD1-CD1 3.48Å; L12-L100 VanDerWaalsContact CD1-CD1 3.48Å; L12-L100 HydrophobicContact CD1-CD2 4.32Å; L73-L100 HydrophobicContact CD2-CD1 4.35Å; N98-L100 PolarHBondContact O-N 2.67Å; L100-I113 HydrophobicContact CB-CD1 3.89Å; L100-I113 HydrophobicContact CD1-CD1 4.49Å; L100-I113 PolarHBondContact O-N 3.29Å; L100-L151 HydrophobicContact CD1-CD2 3.8Å; L100-L151 HydrophobicContact CD1-CG 3.91Å; L100-L151 PolarHBondContact N-O 3.3Å; L100-L153 HydrophobicContact CD2-CB 3.96Å
101V97.7Very high96.8Very high73 Ų7354.5 Ų54.544%0.44232%0.318SS..EExtended strand (participates in β ladder)trans-82.5117.8169.2178.60000108.4A99 G103 P110 Y112A99-V101 PolarHBondContact O-N 3.45Å; V101-G103 WeakPolarHBondContact CG1-O 3.36Å; V101-P110 HydrophobicContact CG1-CB 4.05Å; V101-P110 HydrophobicContact CG2-CB 4.15Å; V101-Y112 HydrophobicContact CG2-CD1 4.04Å; V101-Y112 HydrophobicContact CG2-CE1 3.7Å
102A97.4Very high96.9Very high1 Ų152.4 Ų52.41%0.00831%0.305CS..EExtended strand (participates in β ladder)trans-81-31.1179.500000112.3W14 R37 C46 L111 I113W14-A102 HydrophobicContact CH2-CB 4.27Å; W14-A102 HydrophobicContact CZ2-CB 4.08Å; R37-A102 VanDerWaalsContact CD-O 3.26Å; R37-A102 WeakPolarHBondContact CD-O 3.28Å; R37-A102 PolarHBondContact NH1-O 2.79Å; R37-A102 VanDerWaalsContact NH1-O 3.16Å; C46-A102 HydrophobicContact CB-CB 3.39Å; C46-A102 WeakPolarHBondContact SG-CB 3.39Å; A102-L111 PolarHBondContact N-O 3.33Å; A102-I113 HydrophobicContact CB-CD1 4.06Å; A102-I113 HydrophobicContact CB-CG1 3.45Å; A102-I113 VanDerWaalsContact CB-CG1 3.45Å
103G97.2Very high97.1Very high8 Ų850.6 Ų50.68%0.08229%0.286CS..EExtended strand (participates in β ladder)trans-177-161.8-178.800000112.2L44 V101 L111L44-G103 CarbonylContact O-C 3.31Å; L44-G103 VanDerWaalsContact O-CA 3.31Å; L44-G103 WeakPolarHBondContact O-CA 3.35Å; V101-G103 WeakPolarHBondContact CG1-O 3.36Å; G103-L111 PolarHBondContact O-N 3.07Å
104I97.7Very high97.1Very high80 Ų8049.7 Ų49.741%0.4128%0.277SS..EExtended strand (participates in β ladder)trans-144.6141.9-171.1-159.8172.3000107.7L44 G108 T109L44-I104 PolarHBondContact N-O 2.82Å; L44-I104 PolarHBondContact O-N 2.99Å; I104-G108 WeakPolarHBondContact CD1-O 3.27Å; I104-T109 WeakPolarHBondContact CA-O 3.35Å; I104-T109 WeakPolarHBondContact CG1-O 3.21Å
105N96.7Very high97.2Very high23 Ų2346.2 Ų46.212%0.12326%0.257CS..  trans-79.5173.7170.970.515000110.9D43 V107 G108 T109 L111D43-N105 HydrophobicContact CB-CB 4.44Å; D43-N105 VanDerWaalsContact OD1-CA 3.24Å; D43-N105 WeakPolarHBondContact OD1-CA 3.08Å; D43-N105 WeakPolarHBondContact OD1-CB 3.41Å; N105-V107 PolarHBondContact O-N 2.9Å; N105-V107 VanDerWaalsContact O-N 3.11Å; N105-V107 WeakPolarHBondContact OD1-CG2 3.38Å; N105-V107 PolarHBondContact OD1-N 3.01Å; N105-V107 VanDerWaalsContact OD1-N 3.11Å; N105-G108 PolarHBondContact O-N 3.15Å; N105-G108 PolarHBondContact OD1-N 3.27Å; N105-G108 VanDerWaalsContact OD1-N 3.09Å; N105-T109 PolarHBondContact N-O 2.99Å; N105-T109 WeakPolarHBondContact ND2-CB 3.03Å; N105-T109 PolarHBondContact ND2-OG1 3.04Å; N105-T109 WeakPolarHBondContact OD1-CB 3.42Å; N105-T109 PolarHBondContact OD1-N 3.31Å; N105-T109 PolarHBondContact OD1-OG1 3.46Å; N105-L111 HydrophobicContact CB-CD1 3.98Å
106K95.2Very high97.2Very high158 Ų15844.2 Ų44.269%0.68725%0.246SC*.THydrogen-bonded Turntrans-60.2-18.9-179.167.7-169.2178.7-169.90114.4D42 D43D42-K106 HydrophobicContact CB-CB 4.21Å; D43-K106 WeakPolarHBondContact OD1-CB 3.45Å; D43-K106 PolarHBondContact OD1-N 3.38Å
107V95.8Very high97.2Very high111 Ų11151.2 Ų51.267%0.67327%0.269SS*.THydrogen-bonded Turntrans-1004176.5-60.70000113.2N105N105-V107 PolarHBondContact O-N 2.9Å; N105-V107 VanDerWaalsContact O-N 3.11Å; N105-V107 WeakPolarHBondContact OD1-CG2 3.38Å; N105-V107 PolarHBondContact OD1-N 3.01Å; N105-V107 VanDerWaalsContact OD1-N 3.11Å
108G96.9Very high97.3Very high43 Ų4343.8 Ų43.844%0.44324%0.235SC..SBendtrans90.510.4175.700000115.1I104 N105I104-G108 WeakPolarHBondContact CD1-O 3.27Å; N105-G108 PolarHBondContact O-N 3.15Å; N105-G108 PolarHBondContact OD1-N 3.27Å; N105-G108 VanDerWaalsContact OD1-N 3.09Å
109T97.8Very high97.4Very high36 Ų3647.5 Ų47.522%0.22125%0.25CS..  trans-82.4128.9177.4-45.80000110.7I104 N105 L111 I128 Q129I104-T109 WeakPolarHBondContact CA-O 3.35Å; I104-T109 WeakPolarHBondContact CG1-O 3.21Å; N105-T109 PolarHBondContact N-O 2.99Å; N105-T109 WeakPolarHBondContact ND2-CB 3.03Å; N105-T109 PolarHBondContact ND2-OG1 3.04Å; N105-T109 WeakPolarHBondContact OD1-CB 3.42Å; N105-T109 PolarHBondContact OD1-N 3.31Å; N105-T109 PolarHBondContact OD1-OG1 3.46Å; T109-L111 VanDerWaalsContact O-CD1 3.28Å; T109-L111 WeakPolarHBondContact O-CD1 3.48Å; T109-I128 HydrophobicContact CG2-CG2 3.74Å; T109-Q129 HydrophobicContact CG2-CB 3.78Å; T109-Q129 WeakPolarHBondContact CG2-O 3.35Å
110P98Very high97.3Very high32 Ų3249.4 Ų49.421%0.20827%0.271CS..EExtended strand (participates in β ladder)trans-61.1143.1174.1-25.635.8000113.8V101 Y112 Q129V101-P110 HydrophobicContact CG1-CB 4.05Å; V101-P110 HydrophobicContact CG2-CB 4.15Å; P110-Y112 HydrophobicContact CB-CE2 4.49Å; P110-Q129 HydrophobicContact CB-CB 4.48Å; P110-Q129 VanDerWaalsContact CG-OE1 3.28Å; P110-Q129 PolarHBondContact O-N 3.32Å
111L98.5Very high97.2Very high1 Ų153 Ų531%0.00529%0.287CS..EExtended strand (participates in β ladder)trans-112.9118.8170.1-81.265.9000109.4I45 A102 G103 N105 T109 K126 L127 I128I45-L111 HydrophobicContact CB-CD2 4.34Å; I45-L111 HydrophobicContact CG1-CD2 4.07Å; I45-L111 HydrophobicContact CG2-CD2 4.31Å; A102-L111 PolarHBondContact N-O 3.33Å; G103-L111 PolarHBondContact O-N 3.07Å; N105-L111 HydrophobicContact CB-CD1 3.98Å; T109-L111 VanDerWaalsContact O-CD1 3.28Å; T109-L111 WeakPolarHBondContact O-CD1 3.48Å; L111-K126 HydrophobicContact CD2-CB 4.15Å; L111-K126 HydrophobicContact CD2-CD 3.86Å; L111-K126 HydrophobicContact CD2-CG 4.45Å; L111-K126 HydrophobicContact CG-CB 4.47Å; L111-L127 CarbonylContact C-O 3.48Å; L111-L127 WeakPolarHBondContact CA-O 3.02Å; L111-I128 HydrophobicContact CD1-CG1 4.23Å; L111-I128 HydrophobicContact CG-CG1 4.04Å
112Y98.6Very high97.2Very high30 Ų3050.1 Ų50.112%0.11827%0.27CS..EExtended strand (participates in β ladder)trans-88.3151.1176.7-58.6-79.6000111.9V95 A99 V101 P110 K126 L127 Q129V95-Y112 HydrophobicContact CB-CE2 4.41Å; V95-Y112 HydrophobicContact CG1-CD1 3.79Å; V95-Y112 HydrophobicContact CG1-CD2 4.15Å; V95-Y112 HydrophobicContact CG1-CE1 3.7Å; V95-Y112 HydrophobicContact CG1-CE2 4.06Å; V95-Y112 HydrophobicContact CG1-CG 4Å; V95-Y112 HydrophobicContact CG2-CD2 3.74Å; V95-Y112 HydrophobicContact CG2-CE2 3.82Å; V95-Y112 HydrophobicContact CG2-CG 4.25Å; A99-Y112 HydrophobicContact CB-CD1 3.69Å; A99-Y112 HydrophobicContact CB-CE1 3.97Å; V101-Y112 HydrophobicContact CG2-CD1 4.04Å; V101-Y112 HydrophobicContact CG2-CE1 3.7Å; P110-Y112 HydrophobicContact CB-CE2 4.49Å; Y112-K126 WeakPolarHBondContact O-CA 3.46Å; Y112-L127 PolarHBondContact N-O 3.04Å; Y112-L127 PolarHBondContact O-N 3.19Å; Y112-Q129 HydrophobicContact CE2-CB 3.85Å; Y112-Q129 HydrophobicContact CE2-CG 4.07Å
113I98.7Very high97.2Very high1 Ų150.1 Ų50.11%0.00527%0.27CS..EExtended strand (participates in β ladder)trans-81.4117.6175.9-54.3165.6000108.6W14 V35 L73 W87 L100 A102 V124 L151W14-I113 HydrophobicContact CH2-CD1 4.26Å; W14-I113 HydrophobicContact CZ2-CD1 4.12Å; V35-I113 HydrophobicContact CG1-CD1 4.04Å; V35-I113 HydrophobicContact CG1-CG1 4.39Å; V35-I113 HydrophobicContact CG1-CG2 3.82Å; V35-I113 HydrophobicContact CG2-CG2 4.14Å; L73-I113 HydrophobicContact CD2-CD1 3.96Å; W87-I113 HydrophobicContact CH2-CG2 3.81Å; W87-I113 HydrophobicContact CZ3-CG2 4.17Å; L100-I113 HydrophobicContact CB-CD1 3.89Å; L100-I113 HydrophobicContact CD1-CD1 4.49Å; L100-I113 PolarHBondContact O-N 3.29Å; A102-I113 HydrophobicContact CB-CD1 4.06Å; A102-I113 HydrophobicContact CB-CG1 3.45Å; A102-I113 VanDerWaalsContact CB-CG1 3.45Å; I113-V124 HydrophobicContact CG2-CG1 3.93Å; I113-L151 HydrophobicContact CB-CB 3.97Å; I113-L151 HydrophobicContact CB-CD2 4.46Å; I113-L151 HydrophobicContact CD1-CD2 3.91Å; I113-L151 HydrophobicContact CG2-CB 4.01Å; I113-L151 HydrophobicContact CG2-CD2 4.13Å; I113-L151 PolarHBondContact O-N 3.11Å
114V98.7Very high97.3Very high0 Ų049.8 Ų49.80%027%0.266CS..EExtended strand (participates in β ladder)trans-122.1152.3177.2-66.30000111.8V124 G125 K126 L127 F136 Y148 E149 V150V114-V124 CarbonylContact O-C 3.49Å; V114-V124 WeakPolarHBondContact O-CA 3.27Å; V114-G125 PolarHBondContact N-O 3.3Å; V114-G125 VanDerWaalsContact N-O 3.15Å; V114-G125 PolarHBondContact O-N 3.24Å; V114-K126 VanDerWaalsContact CG2-C 3.48Å; V114-L127 HydrophobicContact CG1-CB 3.58Å; V114-L127 HydrophobicContact CG1-CD2 4.3Å; V114-L127 HydrophobicContact CG2-CB 4.25Å; V114-F136 HydrophobicContact CB-CE1 4.35Å; V114-F136 HydrophobicContact CB-CZ 4.15Å; V114-F136 HydrophobicContact CG2-CE1 3.79Å; V114-F136 HydrophobicContact CG2-CZ 3.64Å; V114-Y148 HydrophobicContact CB-CD2 4.19Å; V114-Y148 HydrophobicContact CB-CG 4.34Å; V114-Y148 HydrophobicContact CG1-CD2 3.64Å; V114-Y148 HydrophobicContact CG1-CE2 4.1Å; V114-Y148 HydrophobicContact CG1-CG 4.2Å; V114-E149 CarbonylContact C-O 3.42Å; V114-E149 VanDerWaalsContact CA-O 3.23Å; V114-E149 WeakPolarHBondContact CA-O 3.38Å; V114-V150 HydrophobicContact CG1-CG2 4.1Å
115K98.4Very high97.3Very high20 Ų2046 Ų469%0.08725%0.246CC..EExtended strand (participates in β ladder)trans-128.2135.2176.2-178.5-170.176.1-175.20109.3A29 W87 V122 C123 Y148 E149A29-K115 HydrophobicContact CB-CD 3.9Å; A29-K115 HydrophobicContact CB-CG 4.37Å; A29-K115 WeakPolarHBondContact O-CD 3.44Å; W87-K115 HydrophobicContact CD2-CB 4.17Å; W87-K115 HydrophobicContact CD2-CD 3.98Å; W87-K115 HydrophobicContact CE3-CB 3.56Å; W87-K115 HydrophobicContact CE3-CD 4.25Å; W87-K115 HydrophobicContact CG-CD 4.45Å; W87-K115 HydrophobicContact CH2-CB 3.69Å; W87-K115 HydrophobicContact CH2-CD 4.43Å; W87-K115 HydrophobicContact CZ2-CB 4.28Å; W87-K115 HydrophobicContact CZ2-CD 4.17Å; W87-K115 HydrophobicContact CZ3-CB 3.3Å; W87-K115 HydrophobicContact CZ3-CD 4.47Å; W87-K115 HydrophobicContact CZ3-CG 4.45Å; K115-V122 HydrophobicContact CD-CG1 3.6Å; K115-V122 HydrophobicContact CG-CG1 3.35Å; K115-C123 CarbonylContact C-O 3.45Å; K115-C123 VanDerWaalsContact CA-O 3.27Å; K115-C123 WeakPolarHBondContact CA-O 3.11Å; K115-Y148 CarbonylContact O-C 3.28Å; K115-Y148 WeakPolarHBondContact O-CA 3.36Å; K115-E149 WeakPolarHBondContact CE-OE1 3.5Å; K115-E149 WeakPolarHBondContact CE-OE2 3.31Å; K115-E149 PolarHBondContact N-O 3.09Å; K115-E149 VanDerWaalsContact NZ-CD 3.29Å; K115-E149 IonicContact NZ-OE1 2.61Å; K115-E149 PolarHBondContact NZ-OE1 3.02Å; K115-E149 IonicContact NZ-OE2 3.12Å; K115-E149 PolarHBondContact NZ-OE2 2.84Å; K115-E149 VanDerWaalsContact NZ-OE2 3.09Å; K115-E149 PolarHBondContact O-N 2.99Å
116G97.8Very high97.4Very high5 Ų545.6 Ų45.65%0.05224%0.243CC..EExtended strand (participates in β ladder)trans-149.5164.2-178.400000111.4V122 C123 F136G116-V122 WeakPolarHBondContact O-CA 3.26Å; G116-C123 PolarHBondContact N-O 3.04Å; G116-C123 PolarHBondContact O-N 2.87Å; G116-F136 VanDerWaalsContact N-CE1 3.29Å
117R97.1Very high97.6Very high172 Ų17238.1 Ų38.165%0.64921%0.211SC*.EExtended strand (participates in β ladder)trans-95117.1173.8-76.1-174.6179.4-86.7-2.5110.2G120 E121 V122R117-G120 PolarHBondContact NH1-O 3.39Å; R117-E121 CarbonylContact C-O 3.54Å; R117-E121 WeakPolarHBondContact CA-O 3.5Å; R117-V122 HydrophobicContact CG-CG2 4.09Å
118I97.7Very high97.7Very high13 Ų1334.2 Ų34.27%0.06719%0.186CC..EExtended strand (participates in β ladder)trans-117.4120.2176.6-50.9-59.6000107.6G120 E121 C123 F136 W138 H143 C145I118-G120 PolarHBondContact O-N 2.92Å; I118-G120 VanDerWaalsContact O-N 3.1Å; I118-E121 PolarHBondContact N-O 2.89Å; I118-E121 PolarHBondContact O-N 2.93Å; I118-C123 HydrophobicContact CG1-CB 4.2Å; I118-F136 HydrophobicContact CD1-CB 3.98Å; I118-F136 HydrophobicContact CD1-CD2 3.88Å; I118-F136 HydrophobicContact CD1-CG 4.01Å; I118-F136 HydrophobicContact CG1-CB 3.65Å; I118-F136 HydrophobicContact CG1-CD2 4.39Å; I118-F136 HydrophobicContact CG1-CG 4Å; I118-W138 HydrophobicContact CB-CB 4.2Å; I118-W138 HydrophobicContact CB-CG 4.29Å; I118-W138 HydrophobicContact CG2-CB 3.67Å; I118-W138 HydrophobicContact CG2-CD2 4.23Å; I118-W138 HydrophobicContact CG2-CG 3.87Å; I118-H143 HydrophobicContact CD1-CB 4.12Å; I118-H143 HydrophobicContact CG1-CB 4.49Å; I118-H143 HydrophobicContact CG2-CB 3.86Å; I118-C145 HydrophobicContact CD1-CB 4.24Å
119Q95.7Very high97.7Very high145 Ų14537 Ų3768%0.67819%0.187SC*.THydrogen-bonded Turntrans50.537.3-179.5-60.3-64.6-21.200114E121 W138Q119-E121 VanDerWaalsContact C-N 3.32Å; Q119-E121 PolarHBondContact O-N 2.74Å; Q119-W138 HydrophobicContact CB-CD2 4.14Å; Q119-W138 HydrophobicContact CB-CE3 4.19Å; Q119-W138 HydrophobicContact CB-CH2 3.56Å; Q119-W138 HydrophobicContact CB-CZ2 3.47Å; Q119-W138 VanDerWaalsContact CB-CZ2 3.47Å; Q119-W138 HydrophobicContact CB-CZ3 3.94Å; Q119-W138 HydrophobicContact CG-CD2 4.22Å; Q119-W138 HydrophobicContact CG-CE3 3.81Å; Q119-W138 HydrophobicContact CG-CH2 3.67Å; Q119-W138 HydrophobicContact CG-CZ2 4.07Å; Q119-W138 HydrophobicContact CG-CZ3 3.54Å
120G94.6Very high97.6Very high56 Ų5639 Ų3958%0.57722%0.215SC*.THydrogen-bonded Turntrans89.1-17179.400000115R117 I118R117-G120 PolarHBondContact NH1-O 3.39Å; I118-G120 PolarHBondContact O-N 2.92Å; I118-G120 VanDerWaalsContact O-N 3.1Å
121E95.3Very high97.6Very high105 Ų10540.5 Ų40.549%0.49122%0.22SC..EExtended strand (participates in β ladder)trans-97.8144.2-179-63.7-175.2169.200111.8R117 I118 Q119 W138R117-E121 CarbonylContact C-O 3.54Å; R117-E121 WeakPolarHBondContact CA-O 3.5Å; I118-E121 PolarHBondContact N-O 2.89Å; I118-E121 PolarHBondContact O-N 2.93Å; Q119-E121 VanDerWaalsContact C-N 3.32Å; Q119-E121 PolarHBondContact O-N 2.74Å; E121-W138 PolarHBondContact OE2-NE1 3.21Å
122V97.2Very high97.5Very high13 Ų1343.5 Ų43.58%0.07924%0.241CC..EExtended strand (participates in β ladder)trans-79127.6173.4176.30000109.8D30 K115 G116 R117D30-V122 HydrophobicContact CB-CB 3.65Å; D30-V122 HydrophobicContact CB-CG1 3.78Å; D30-V122 HydrophobicContact CB-CG2 4.1Å; D30-V122 VanDerWaalsContact OD2-CB 3.31Å; D30-V122 WeakPolarHBondContact OD2-CB 3.11Å; D30-V122 WeakPolarHBondContact OD2-CG2 3.26Å; K115-V122 HydrophobicContact CD-CG1 3.6Å; K115-V122 HydrophobicContact CG-CG1 3.35Å; G116-V122 WeakPolarHBondContact O-CA 3.26Å; R117-V122 HydrophobicContact CG-CG2 4.09Å
123C97.9Very high97.5Very high1 Ų142.6 Ų42.61%0.00724%0.238CC..EExtended strand (participates in β ladder)trans-122.5141.2177.5-67.60000110.5K48 K115 G116 I118 F136K48-C123 HydrophobicContact CD-CB 4.31Å; K115-C123 CarbonylContact C-O 3.45Å; K115-C123 VanDerWaalsContact CA-O 3.27Å; K115-C123 WeakPolarHBondContact CA-O 3.11Å; G116-C123 PolarHBondContact N-O 3.04Å; G116-C123 PolarHBondContact O-N 2.87Å; I118-C123 HydrophobicContact CG1-CB 4.2Å; C123-F136 HydrophobicContact CB-CB 4.17Å; C123-F136 HydrophobicContact CB-CD1 4.05Å; C123-F136 WeakPolarHBondContact O-CD1 3.42Å
124V98.7Very high97.5Very high0 Ų042.5 Ų42.50%024%0.238CC..EExtended strand (participates in β ladder)trans-94.2136.6165.5179.70000108.4A29 I33 V35 G47 K48 W87 I113 V114 P137A29-V124 HydrophobicContact CB-CG2 3.25Å; I33-V124 HydrophobicContact CG2-CG2 4.21Å; V35-V124 HydrophobicContact CG1-CG1 4.33Å; V35-V124 HydrophobicContact CG2-CG1 4.17Å; V35-V124 HydrophobicContact CG2-CG2 4.26Å; G47-V124 CarbonylContact C-O 3.48Å; G47-V124 WeakPolarHBondContact CA-O 3.37Å; G47-V124 VanDerWaalsContact O-CG1 3.3Å; G47-V124 WeakPolarHBondContact O-CG1 3.28Å; K48-V124 HydrophobicContact CB-CB 4.05Å; K48-V124 PolarHBondContact N-O 2.82Å; W87-V124 HydrophobicContact CH2-CG2 4.37Å; I113-V124 HydrophobicContact CG2-CG1 3.93Å; V114-V124 CarbonylContact O-C 3.49Å; V114-V124 WeakPolarHBondContact O-CA 3.27Å; V124-P137 VanDerWaalsContact O-CD 3.28Å; V124-P137 WeakPolarHBondContact O-CD 3.21Å
125G98.6Very high97.5Very high0 Ų042.7 Ų42.70%024%0.239CC..EExtended strand (participates in β ladder)trans-147.1-163.5-177.900000111.8C46 V114 C135C46-G125 PolarHBondContact SG-O 2.95Å; V114-G125 PolarHBondContact N-O 3.3Å; V114-G125 VanDerWaalsContact N-O 3.15Å; V114-G125 PolarHBondContact O-N 3.24Å; G125-C135 CarbonylContact C-O 3.59Å; G125-C135 WeakPolarHBondContact CA-O 3.31Å
126K98.3Very high97.5Very high15 Ų1541.8 Ų41.87%0.06524%0.235CC..EExtended strand (participates in β ladder)trans-114.9146.3-178.473-167.7-175.4-169.30110.6I45 P59 L111 Y112 V114 G134 C135 E142I45-K126 HydrophobicContact CG2-CD 3.62Å; P59-K126 HydrophobicContact CG-CD 4.03Å; P59-K126 HydrophobicContact CG-CG 4.04Å; P59-K126 WeakPolarHBondContact O-CE 3.27Å; P59-K126 PolarHBondContact O-NZ 3.04Å; L111-K126 HydrophobicContact CD2-CB 4.15Å; L111-K126 HydrophobicContact CD2-CD 3.86Å; L111-K126 HydrophobicContact CD2-CG 4.45Å; L111-K126 HydrophobicContact CG-CB 4.47Å; Y112-K126 WeakPolarHBondContact O-CA 3.46Å; V114-K126 VanDerWaalsContact CG2-C 3.48Å; K126-G134 CarbonylContact O-C 3.58Å; K126-G134 WeakPolarHBondContact O-CA 3.28Å; K126-C135 HydrophobicContact CG-CB 4.05Å; K126-C135 PolarHBondContact N-O 3.22Å; K126-C135 PolarHBondContact O-N 3.06Å; K126-E142 IonicContact NZ-OE2 3.55Å
127L98.5Very high97.5Very high1 Ų141.5 Ų41.51%0.00523%0.233CC..EExtended strand (participates in β ladder)trans-118.6117.5160.5174.170.9000107.9V95 L111 Y112 V114 S133 Y148V95-L127 HydrophobicContact CG2-CD2 3.55Å; L111-L127 CarbonylContact C-O 3.48Å; L111-L127 WeakPolarHBondContact CA-O 3.02Å; Y112-L127 PolarHBondContact N-O 3.04Å; Y112-L127 PolarHBondContact O-N 3.19Å; V114-L127 HydrophobicContact CG1-CB 3.58Å; V114-L127 HydrophobicContact CG1-CD2 4.3Å; V114-L127 HydrophobicContact CG2-CB 4.25Å; L127-S133 WeakPolarHBondContact CD1-O 3.41Å; L127-Y148 HydrophobicContact CD1-CE1 4.41Å; L127-Y148 HydrophobicContact CD2-CE2 3.76Å; L127-Y148 WeakPolarHBondContact CD2-OH 3.09Å
128I97.8Very high97.6Very high29 Ų2936.6 Ų36.615%0.14921%0.214CC..EExtended strand (participates in β ladder)trans-77.6130.4174.8-62.9168.6000107.5T109 L111 G130 E131T109-I128 HydrophobicContact CG2-CG2 3.74Å; L111-I128 HydrophobicContact CD1-CG1 4.23Å; L111-I128 HydrophobicContact CG-CG1 4.04Å; I128-G130 PolarHBondContact O-N 2.77Å; I128-E131 HydrophobicContact CB-CB 4.49Å; I128-E131 HydrophobicContact CB-CG 3.91Å; I128-E131 HydrophobicContact CG2-CG 4.22Å; I128-E131 WeakPolarHBondContact O-CB 3.46Å; I128-E131 PolarHBondContact O-N 2.84Å
129Q97.8Very high97.5Very high101 Ų10138.6 Ų38.647%0.47224%0.238SC..THydrogen-bonded Turntrans-55.8126.3179.5-170.8175.21700111.2T109 P110 Y112T109-Q129 HydrophobicContact CG2-CB 3.78Å; T109-Q129 WeakPolarHBondContact CG2-O 3.35Å; P110-Q129 HydrophobicContact CB-CB 4.48Å; P110-Q129 VanDerWaalsContact CG-OE1 3.28Å; P110-Q129 PolarHBondContact O-N 3.32Å; Y112-Q129 HydrophobicContact CE2-CB 3.85Å; Y112-Q129 HydrophobicContact CE2-CG 4.07Å
130G96.6Very high97.6Very high78 Ų7833.4 Ų33.480%0.80422%0.223SC*.THydrogen-bonded Turntrans92.6-7.7-178.700000114.8I128I128-G130 PolarHBondContact O-N 2.77Å
131E97.4Very high97.8Very high65 Ų6533.8 Ų33.830%0.30421%0.213SC..  trans-84.8152.8167.8-63.7-166.9174.500111.3G93 I128G93-E131 WeakPolarHBondContact CA-O 3.26Å; I128-E131 HydrophobicContact CB-CB 4.49Å; I128-E131 HydrophobicContact CB-CG 3.91Å; I128-E131 HydrophobicContact CG2-CG 4.22Å; I128-E131 WeakPolarHBondContact O-CB 3.46Å; I128-E131 PolarHBondContact O-N 2.84Å
132S97.1Very high98Very high64 Ų6430.6 Ų30.645%0.44820%0.197SC..SBendtrans-88.1-7.4-177.259.40000114.7G92 G93G92-S132 CarbonylContact C-O 3.56Å; G92-S132 VanDerWaalsContact C-O 3.28Å; G92-S132 WeakPolarHBondContact CA-O 3.48Å; G93-S132 PolarHBondContact N-O 2.93Å; G93-S132 VanDerWaalsContact N-O 3.13Å
133S97.8Very high98Very high10 Ų1032.3 Ų32.37%0.0720%0.204CC..SBendtrans-139.5141.4-171.964.40000111.8L127 C145L127-S133 WeakPolarHBondContact CD1-O 3.41Å; S133-C145 WeakPolarHBondContact CA-O 3.41Å
134G98.3Very high98Very high0 Ų038.6 Ų38.60%023%0.232CC..EExtended strand (participates in β ladder)trans-72.3144.9165.500000111.1K126 F136 K144 C145K126-G134 CarbonylContact O-C 3.58Å; K126-G134 WeakPolarHBondContact O-CA 3.28Å; G134-F136 WeakPolarHBondContact O-CD2 3.24Å; G134-F136 WeakPolarHBondContact O-CE2 3.35Å; G134-K144 CarbonylContact O-C 3.5Å; G134-K144 WeakPolarHBondContact O-CA 3.46Å; G134-C145 PolarHBondContact N-O 3.12Å; G134-C145 PolarHBondContact O-N 3.16Å
135C98.5Very high98Very high4 Ų440.2 Ų40.23%0.02724%0.243CC..EExtended strand (participates in β ladder)trans-102.9131.1172.2-700000109.7P59 G125 K126 E142 H143P59-C135 HydrophobicContact CB-CB 3.99Å; P59-C135 HydrophobicContact CG-CB 4.23Å; P59-C135 WeakPolarHBondContact CG-O 3.09Å; G125-C135 CarbonylContact C-O 3.59Å; G125-C135 WeakPolarHBondContact CA-O 3.31Å; K126-C135 HydrophobicContact CG-CB 4.05Å; K126-C135 PolarHBondContact N-O 3.22Å; K126-C135 PolarHBondContact O-N 3.06Å; C135-E142 HydrophobicContact CB-CG 3.8Å; C135-E142 PolarHBondContact SG-OE1 2.83Å; C135-H143 CarbonylContact C-O 3.58Å; C135-H143 WeakPolarHBondContact CA-O 2.93Å
136F98.6Very high97.9Very high0 Ų045.6 Ų45.60%027%0.268CS..EExtended strand (participates in β ladder)trans-129.5132.4-172.5-61.2-85.4000111.5V114 G116 I118 C123 G134 E142 H143 C145V114-F136 HydrophobicContact CB-CE1 4.35Å; V114-F136 HydrophobicContact CB-CZ 4.15Å; V114-F136 HydrophobicContact CG2-CE1 3.79Å; V114-F136 HydrophobicContact CG2-CZ 3.64Å; G116-F136 VanDerWaalsContact N-CE1 3.29Å; I118-F136 HydrophobicContact CD1-CB 3.98Å; I118-F136 HydrophobicContact CD1-CD2 3.88Å; I118-F136 HydrophobicContact CD1-CG 4.01Å; I118-F136 HydrophobicContact CG1-CB 3.65Å; I118-F136 HydrophobicContact CG1-CD2 4.39Å; I118-F136 HydrophobicContact CG1-CG 4Å; C123-F136 HydrophobicContact CB-CB 4.17Å; C123-F136 HydrophobicContact CB-CD1 4.05Å; C123-F136 WeakPolarHBondContact O-CD1 3.42Å; G134-F136 WeakPolarHBondContact O-CD2 3.24Å; G134-F136 WeakPolarHBondContact O-CE2 3.35Å; F136-E142 WeakPolarHBondContact O-CA 3.41Å; F136-H143 PolarHBondContact N-O 2.87Å; F136-H143 PolarHBondContact O-N 3.35Å; F136-C145 HydrophobicContact CD2-CB 4.12Å; F136-C145 HydrophobicContact CE2-CB 3.8Å
137P98.4Very high97.9Very high0 Ų051.7 Ų51.70%029%0.292CS..EExtended strand (participates in β ladder)trans-77.9123174.228.9-27.1000109.6K48 Y57 E64 V124K48-P137 HydrophobicContact CD-CG 4.21Å; K48-P137 WeakPolarHBondContact CE-O 3.4Å; K48-P137 HydrophobicContact CG-CG 4.08Å; K48-P137 PolarHBondContact NZ-O 2.69Å; Y57-P137 WeakPolarHBondContact O-CG 3.11Å; E64-P137 HydrophobicContact CB-CB 4.08Å; E64-P137 HydrophobicContact CG-CB 3.66Å; E64-P137 WeakPolarHBondContact OE2-CB 3.38Å; V124-P137 VanDerWaalsContact O-CD 3.28Å; V124-P137 WeakPolarHBondContact O-CD 3.21Å
138W98.2Very high97.9Very high68 Ų6851.8 Ų51.826%0.25829%0.292SS..EExtended strand (participates in β ladder)trans-156.7132.2170.2-170.291.1000113E64 I118 Q119 E121 G140 D141 H143E64-W138 VanDerWaalsContact OE2-CA 3.25Å; E64-W138 WeakPolarHBondContact OE2-CA 2.98Å; E64-W138 PolarHBondContact OE2-N 3.01Å; E64-W138 VanDerWaalsContact OE2-N 3.12Å; I118-W138 HydrophobicContact CB-CB 4.2Å; I118-W138 HydrophobicContact CB-CG 4.29Å; I118-W138 HydrophobicContact CG2-CB 3.67Å; I118-W138 HydrophobicContact CG2-CD2 4.23Å; I118-W138 HydrophobicContact CG2-CG 3.87Å; Q119-W138 HydrophobicContact CB-CD2 4.14Å; Q119-W138 HydrophobicContact CB-CE3 4.19Å; Q119-W138 HydrophobicContact CB-CH2 3.56Å; Q119-W138 HydrophobicContact CB-CZ2 3.47Å; Q119-W138 VanDerWaalsContact CB-CZ2 3.47Å; Q119-W138 HydrophobicContact CB-CZ3 3.94Å; Q119-W138 HydrophobicContact CG-CD2 4.22Å; Q119-W138 HydrophobicContact CG-CE3 3.81Å; Q119-W138 HydrophobicContact CG-CH2 3.67Å; Q119-W138 HydrophobicContact CG-CZ2 4.07Å; Q119-W138 HydrophobicContact CG-CZ3 3.54Å; E121-W138 PolarHBondContact OE2-NE1 3.21Å; W138-G140 VanDerWaalsContact C-N 3.28Å; W138-G140 PolarHBondContact O-N 3.44Å; W138-D141 PolarHBondContact N-O 2.85Å; W138-D141 PolarHBondContact O-N 3.02Å; W138-D141 VanDerWaalsContact O-N 3.16Å; W138-D141 VanDerWaalsContact O-O 3.11Å; W138-H143 AromaticContact CE3-NE2 3.88Å; W138-H143 PolarHBondContact O-CD2 2.66Å; W138-H143 PolarHBondContact O-NE2 3.4Å
139G97Very high97.9Very high55 Ų5553.4 Ų53.457%0.56730%0.299SS*.THydrogen-bonded Turntrans64.728.7168.400000114.2E64E64-G139 PolarHBondContact OE1-N 2.91Å
140G97.9Very high98Very high36 Ų3648.6 Ų48.637%0.37128%0.276SS..THydrogen-bonded Turntrans91.5-9.4-17700000115.4E64 W138E64-G140 VanDerWaalsContact CB-C 3.49Å; E64-G140 PolarHBondContact N-O 3.47Å; E64-G140 VanDerWaalsContact N-O 3.12Å; E64-G140 PolarHBondContact OE1-N 2.99Å; W138-G140 VanDerWaalsContact C-N 3.28Å; W138-G140 PolarHBondContact O-N 3.44Å
141D98.5Very high98Very high65 Ų6544.9 Ų44.935%0.34824%0.238SC..EExtended strand (participates in β ladder)trans-124160.2-176.5-66.3-52.5000112.8K63 W138 H143K63-D141 IonicContact NZ-OD1 2.74Å; K63-D141 PolarHBondContact NZ-OD1 2.96Å; W138-D141 PolarHBondContact N-O 2.85Å; W138-D141 PolarHBondContact O-N 3.02Å; W138-D141 VanDerWaalsContact O-N 3.16Å; W138-D141 VanDerWaalsContact O-O 3.11Å; D141-H143 PolarHBondContact O-CD2 2.74Å
142E98.5Very high98Very high37 Ų3742 Ų4217%0.17323%0.225CC..EExtended strand (participates in β ladder)trans-87.2128.3166.8177.8-178103.600109.7P59 V60 G62 K126 C135 F136P59-E142 HydrophobicContact CB-CB 4.2Å; P59-E142 HydrophobicContact CB-CG 3.63Å; P59-E142 VanDerWaalsContact CB-OE2 3.31Å; P59-E142 WeakPolarHBondContact CB-OE2 3.17Å; V60-E142 PolarHBondContact N-OE2 2.85Å; G62-E142 VanDerWaalsContact C-CB 3.45Å; G62-E142 PolarHBondContact O-N 2.83Å; G62-E142 VanDerWaalsContact O-N 3.08Å; K126-E142 IonicContact NZ-OE2 3.55Å; C135-E142 HydrophobicContact CB-CG 3.8Å; C135-E142 PolarHBondContact SG-OE1 2.83Å; F136-E142 WeakPolarHBondContact O-CA 3.41Å
143H98.4Very high97.7Very high49 Ų4940 Ų4023%0.22721%0.209CC..EExtended strand (participates in β ladder)trans-112.3133.7178.5-61.9-98.4000110I118 C135 F136 W138 D141I118-H143 HydrophobicContact CD1-CB 4.12Å; I118-H143 HydrophobicContact CG1-CB 4.49Å; I118-H143 HydrophobicContact CG2-CB 3.86Å; C135-H143 CarbonylContact C-O 3.58Å; C135-H143 WeakPolarHBondContact CA-O 2.93Å; F136-H143 PolarHBondContact N-O 2.87Å; F136-H143 PolarHBondContact O-N 3.35Å; W138-H143 AromaticContact CE3-NE2 3.88Å; W138-H143 PolarHBondContact O-CD2 2.66Å; W138-H143 PolarHBondContact O-NE2 3.4Å; D141-H143 PolarHBondContact O-CD2 2.74Å
144K97.8Very high97.1Very high134 Ų13445.8 Ų45.858%0.58323%0.229SC*.EExtended strand (participates in β ladder)trans-95136.8174.9-66.9-170.6174.8-1610110.7G134G134-K144 CarbonylContact O-C 3.5Å; G134-K144 WeakPolarHBondContact O-CA 3.46Å
145C97.4Very high95.7Very high34 Ų3454.3 Ų54.323%0.2326%0.263CS..EExtended strand (participates in β ladder)trans-139.7128.8174.7-170.60000110.8I118 S133 G134 F136 Y147 Y148I118-C145 HydrophobicContact CD1-CB 4.24Å; S133-C145 WeakPolarHBondContact CA-O 3.41Å; G134-C145 PolarHBondContact N-O 3.12Å; G134-C145 PolarHBondContact O-N 3.16Å; F136-C145 HydrophobicContact CD2-CB 4.12Å; F136-C145 HydrophobicContact CE2-CB 3.8Å; C145-Y147 VanDerWaalsContact C-N 3.34Å; C145-Y147 PolarHBondContact SG-O 3.37Å; C145-Y148 WeakPolarHBondContact O-CD1 3.42Å
146E97.7Very high95.6Very high112 Ų11256.8 Ų56.852%0.52327%0.274SS..SBendtrans-78.1-19.2178.6-66.2-176.7171.900113N91 G92 Y148N91-E146 CarbonylContact C-O 3.59Å; N91-E146 WeakPolarHBondContact CA-O 3.47Å; N91-E146 VanDerWaalsContact CB-O 3.27Å; N91-E146 WeakPolarHBondContact CB-O 3.42Å; G92-E146 PolarHBondContact N-O 3.23Å; G92-E146 VanDerWaalsContact N-O 3.07Å; E146-Y148 WeakPolarHBondContact O-CE1 3.35Å
147Y97.5Very high95.4Very high144 Ų14459.8 Ų59.857%0.56529%0.289SS*.EExtended strand (participates in β ladder)trans-107.6121.8177.8-66.4-87.7000109.8M89 N91 C145M89-Y147 HydrophobicContact CE-CD1 3.96Å; M89-Y147 HydrophobicContact CE-CG 4.38Å; N91-Y147 HydrophobicContact CB-CD1 3.85Å; N91-Y147 HydrophobicContact CB-CE1 4.06Å; N91-Y147 HydrophobicContact CB-CG 4.46Å; C145-Y147 VanDerWaalsContact C-N 3.34Å; C145-Y147 PolarHBondContact SG-O 3.37Å
148Y98.4Very high95.2Very high3 Ų363.1 Ų63.11%0.01231%0.305CS..EExtended strand (participates in β ladder)trans-154.9160.8-175.149.3-97000110.5M90 G93 D94 V114 K115 L127 C145 E146 V150M90-Y148 CarbonylContact C-O 3.53Å; M90-Y148 HydrophobicContact CB-CD2 4.22Å; M90-Y148 HydrophobicContact CB-CE2 3.72Å; M90-Y148 PolarHBondContact N-O 3.41Å; M90-Y148 PolarHBondContact O-N 3.26Å; G93-Y148 WeakPolarHBondContact CA-OH 3.45Å; G93-Y148 PolarHBondContact N-OH 3.49Å; D94-Y148 PolarHBondContact N-OH 2.83Å; D94-Y148 PolarHBondContact O-OH 3.24Å; D94-Y148 VanDerWaalsContact O-OH 3.04Å; V114-Y148 HydrophobicContact CB-CD2 4.19Å; V114-Y148 HydrophobicContact CB-CG 4.34Å; V114-Y148 HydrophobicContact CG1-CD2 3.64Å; V114-Y148 HydrophobicContact CG1-CE2 4.1Å; V114-Y148 HydrophobicContact CG1-CG 4.2Å; K115-Y148 CarbonylContact O-C 3.28Å; K115-Y148 WeakPolarHBondContact O-CA 3.36Å; L127-Y148 HydrophobicContact CD1-CE1 4.41Å; L127-Y148 HydrophobicContact CD2-CE2 3.76Å; L127-Y148 WeakPolarHBondContact CD2-OH 3.09Å; C145-Y148 WeakPolarHBondContact O-CD1 3.42Å; E146-Y148 WeakPolarHBondContact O-CE1 3.35Å; Y148-V150 HydrophobicContact CD2-CG2 3.74Å; Y148-V150 HydrophobicContact CE2-CG2 3.59Å
149E98.5Very high95.1Very high62 Ų6262.8 Ų62.829%0.2931%0.308SS..EExtended strand (participates in β ladder)trans-97.5137.8165.9-62.8164.376.300109.4W87 I88 M89 V114 K115W87-E149 HydrophobicContact CB-CB 3.93Å; W87-E149 HydrophobicContact CB-CG 4.43Å; W87-E149 WeakPolarHBondContact CB-OE1 3.41Å; W87-E149 HydrophobicContact CE3-CB 4.12Å; I88-E149 CarbonylContact O-C 3.5Å; I88-E149 WeakPolarHBondContact O-CA 3.43Å; M89-E149 HydrophobicContact SD-CG 4.14Å; V114-E149 CarbonylContact C-O 3.42Å; V114-E149 VanDerWaalsContact CA-O 3.23Å; V114-E149 WeakPolarHBondContact CA-O 3.38Å; K115-E149 WeakPolarHBondContact CE-OE1 3.5Å; K115-E149 WeakPolarHBondContact CE-OE2 3.31Å; K115-E149 PolarHBondContact N-O 3.09Å; K115-E149 VanDerWaalsContact NZ-CD 3.29Å; K115-E149 IonicContact NZ-OE1 2.61Å; K115-E149 PolarHBondContact NZ-OE1 3.02Å; K115-E149 IonicContact NZ-OE2 3.12Å; K115-E149 PolarHBondContact NZ-OE2 2.84Å; K115-E149 VanDerWaalsContact NZ-OE2 3.09Å; K115-E149 PolarHBondContact O-N 2.99Å
150V98.6Very high94.9Very high0 Ų063.3 Ų63.30%029%0.291CS..EExtended strand (participates in β ladder)trans-100.8135.1175-174.90000109.3W87 I88 M90 V95 P96 A99 V114 Y148 V152W87-V150 WeakPolarHBondContact CA-O 3.2Å; I88-V150 PolarHBondContact N-O 3.22Å; I88-V150 PolarHBondContact O-N 2.96Å; M90-V150 HydrophobicContact CB-CG2 4.02Å; M90-V150 HydrophobicContact CG-CB 4.33Å; M90-V150 HydrophobicContact CG-CG2 3.61Å; V95-V150 HydrophobicContact CG1-CG1 4.47Å; P96-V150 HydrophobicContact CG-CB 4.15Å; P96-V150 HydrophobicContact CG-CG1 4.29Å; A99-V150 HydrophobicContact CB-CG1 3.65Å; V114-V150 HydrophobicContact CG1-CG2 4.1Å; Y148-V150 HydrophobicContact CD2-CG2 3.74Å; Y148-V150 HydrophobicContact CE2-CG2 3.59Å; V150-V152 PolarHBondContact O-N 3.11Å
151L98.2Very high94.7Very high0 Ų065.1 Ų65.10%029%0.286CS..EExtended strand (participates in β ladder)trans-76.9120.4174-168.663.9000110.2V27 V35 L73 C85 E86 W87 L100 I113V27-L151 HydrophobicContact CG1-CD2 4.13Å; V35-L151 HydrophobicContact CG2-CD2 4.38Å; L73-L151 HydrophobicContact CD2-CD2 3.76Å; C85-L151 HydrophobicContact CB-CD1 3.52Å; C85-L151 HydrophobicContact CB-CG 4.12Å; E86-L151 WeakPolarHBondContact O-CA 3.3Å; W87-L151 HydrophobicContact CD2-CB 4.45Å; W87-L151 HydrophobicContact CD2-CD1 3.84Å; W87-L151 HydrophobicContact CE3-CB 3.93Å; W87-L151 HydrophobicContact CE3-CD1 4.2Å; W87-L151 HydrophobicContact CG-CD1 4.32Å; W87-L151 HydrophobicContact CH2-CB 3.92Å; W87-L151 HydrophobicContact CH2-CD1 4.21Å; W87-L151 HydrophobicContact CH2-CD2 4.35Å; W87-L151 HydrophobicContact CH2-CG 4.4Å; W87-L151 HydrophobicContact CZ2-CB 4.42Å; W87-L151 HydrophobicContact CZ2-CD1 3.85Å; W87-L151 HydrophobicContact CZ2-CD2 4.39Å; W87-L151 HydrophobicContact CZ2-CG 4.46Å; W87-L151 HydrophobicContact CZ3-CB 3.64Å; W87-L151 HydrophobicContact CZ3-CD1 4.37Å; W87-L151 HydrophobicContact CZ3-CG 4.5Å; L100-L151 HydrophobicContact CD1-CD2 3.8Å; L100-L151 HydrophobicContact CD1-CG 3.91Å; L100-L151 PolarHBondContact N-O 3.3Å; I113-L151 HydrophobicContact CB-CB 3.97Å; I113-L151 HydrophobicContact CB-CD2 4.46Å; I113-L151 HydrophobicContact CD1-CD2 3.91Å; I113-L151 HydrophobicContact CG2-CB 4.01Å; I113-L151 HydrophobicContact CG2-CD2 4.13Å; I113-L151 PolarHBondContact O-N 3.11Å
152V96.4Very high94.5Very high5 Ų565.1 Ų65.13%0.0328%0.282CS..EExtended strand (participates in β ladder)trans-117155.7177.8-52.50000111.7C85 E86 I88 P96 N98 V150C85-V152 CarbonylContact C-O 3.6Å; C85-V152 WeakPolarHBondContact CA-O 3.27Å; E86-V152 HydrophobicContact CB-CG2 4.01Å; E86-V152 PolarHBondContact N-O 2.8Å; E86-V152 WeakPolarHBondContact O-CG2 3.36Å; E86-V152 PolarHBondContact O-N 2.98Å; I88-V152 HydrophobicContact CD1-CB 4.38Å; I88-V152 HydrophobicContact CD1-CG1 3.95Å; I88-V152 HydrophobicContact CD1-CG2 3.56Å; I88-V152 HydrophobicContact CG1-CG1 4.23Å; I88-V152 HydrophobicContact CG1-CG2 3.85Å; P96-V152 HydrophobicContact CB-CG1 4.25Å; P96-V152 HydrophobicContact CG-CG1 3.33Å; N98-V152 WeakPolarHBondContact O-CA 3.45Å; V150-V152 PolarHBondContact O-N 3.11Å
153L91.6Very high94.2Very high23 Ų2367.3 Ų67.312%0.1229%0.29CS..EExtended strand (participates in β ladder)trans-88.9126.8169.6-165.358.8000110.7P11 L12 N98 L100P11-L153 HydrophobicContact CG-CD1 3.94Å; L12-L153 HydrophobicContact CD1-CD1 4.11Å; N98-L153 PolarHBondContact O-N 2.86Å; L100-L153 HydrophobicContact CD2-CB 3.96Å
154R84Confident93.8Very high131 Ų13168.8 Ų68.849%0.49430%0.295SS..EExtended strand (participates in β ladder)trans-91.4130.1169.7-73.1-174.6164.7-164.8-3.5110.1G84 E86G84-R154 PolarHBondContact O-N 2.96Å; E86-R154 HydrophobicContact CB-CG 4.11Å; E86-R154 VanDerWaalsContact CD-CZ 3.42Å; E86-R154 VanDerWaalsContact CD-NE 3.32Å; E86-R154 IonicContact OE1-CZ 2.9Å; E86-R154 IonicContact OE1-NE 2.84Å; E86-R154 IonicContact OE1-NH2 3.89Å; E86-R154 PolarHBondContact OE1-NH2 3.13Å; E86-R154 IonicContact OE2-CZ 3.09Å; E86-R154 IonicContact OE2-NE 3.32Å; E86-R154 PolarHBondContact OE2-NE 3.04Å; E86-R154 IonicContact OE2-NH2 2.69Å; E86-R154 PolarHBondContact OE2-NH2 2.81Å
155Y69.6Low93.4Very high178 Ų17862.9 Ų62.970%0.69827%0.269SS*.  trans-85.50171.3-59.6-74.8000112.6M1 N98M1-Y155 HydrophobicContact CB-CE1 4.5Å; N98-Y155 HydrophobicContact CB-CE2 4.26Å; N98-Y155 VanDerWaalsContact CG-CE2 3.43Å; N98-Y155 WeakPolarHBondContact OD1-CE2 3.04Å; N98-Y155 PolarHBondContact OD1-OH 2.92Å

Retrieved 155 of 155 residues in 402.7 ms (Link to these results)

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