A0A077ZK83_TRITR Loading...

Major sperm protein

Central component in molecular interactions underlying sperm crawling. Forms an extensive filament system that extends from sperm villipoda, along the leading edge of the pseudopod.

AlphaFold DB , UniProt , Accession A0A077ZK83, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 172 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
1M41.1Very low66Low244 Ų244108.6 Ų108.6100%1.20258%0.579SS**  0100.50-156.7179.8-84.800107.2
2Y46Very low68.2Low209 Ų209106.3 Ų106.382%0.8257%0.565SS**  trans-90.4108.1-178.4-142-96.6000106.7P4Y2-P4 WeakPolarHBondContact O-CD 3.46Å
3C41.8Very low70.1Confident59 Ų59107 Ų10740%0.39956%0.563SS.*  trans-107.2105.2178.3-162.20000108.6A5 I6 N7C3-A5 PolarHBondContact O-N 3.06Å; C3-A5 VanDerWaalsContact O-N 3.12Å; C3-I6 HydrophobicContact CB-CB 4.36Å; C3-I6 HydrophobicContact CB-CD1 3.79Å; C3-I6 HydrophobicContact CB-CG1 3.91Å; C3-I6 PolarHBondContact O-N 3.03Å; C3-N7 PolarHBondContact O-N 3.45Å
4P61.1Low71.8Confident101 Ų101103.2 Ų103.266%0.65654%0.541SS*.Hα-helixtrans-54.5-32.4-178.2-24.632.6000113.2Y2 N7 S8Y2-P4 WeakPolarHBondContact O-CD 3.46Å; P4-N7 PolarHBondContact O-N 3.4Å; P4-S8 PolarHBondContact O-N 3.12Å
5A62.3Low73.4Confident62 Ų6297.6 Ų97.651%0.51251%0.513SS..Hα-helixtrans-67.5-34.2179.100000113.6C3 N7 S8 A9C3-A5 PolarHBondContact O-N 3.06Å; C3-A5 VanDerWaalsContact O-N 3.12Å; A5-N7 VanDerWaalsContact C-N 3.35Å; A5-S8 WeakPolarHBondContact CA-OG 3.47Å; A5-S8 PolarHBondContact O-N 3.08Å; A5-S8 PolarHBondContact O-OG 2.9Å; A5-A9 PolarHBondContact O-N 3.44Å; A5-A9 VanDerWaalsContact O-N 3.08Å
6I62.3Low74.8Confident102 Ų10299.4 Ų99.452%0.52352%0.515SS..Hα-helixtrans-69.1-40.7176.4-62.6176.9000109.5C3 S8 A9 I10C3-I6 HydrophobicContact CB-CB 4.36Å; C3-I6 HydrophobicContact CB-CD1 3.79Å; C3-I6 HydrophobicContact CB-CG1 3.91Å; C3-I6 PolarHBondContact O-N 3.03Å; I6-S8 VanDerWaalsContact C-N 3.33Å; I6-S8 PolarHBondContact O-N 3.05Å; I6-A9 PolarHBondContact O-N 3.35Å; I6-I10 HydrophobicContact CG2-CD1 3.91Å; I6-I10 WeakPolarHBondContact O-CG1 3.25Å; I6-I10 PolarHBondContact O-N 3.12Å; I6-I10 VanDerWaalsContact O-N 3.12Å
7N70.2Confident76.1Confident81 Ų8194.9 Ų94.943%0.43349%0.491SS..Hα-helixtrans-65.7-36177.1-73.9-15.9000112C3 P4 A5 W11C3-N7 PolarHBondContact O-N 3.45Å; P4-N7 PolarHBondContact O-N 3.4Å; A5-N7 VanDerWaalsContact C-N 3.35Å; N7-W11 VanDerWaalsContact O-CB 3.25Å; N7-W11 WeakPolarHBondContact O-CB 3.35Å; N7-W11 PolarHBondContact O-N 3.46Å
8S79.4Confident77.3Confident59 Ų5989.6 Ų89.641%0.41346%0.464SS..Hα-helixtrans-69.8-40.9176.265.80000112.3P4 A5 I6 W11 I12P4-S8 PolarHBondContact O-N 3.12Å; A5-S8 WeakPolarHBondContact CA-OG 3.47Å; A5-S8 PolarHBondContact O-N 3.08Å; A5-S8 PolarHBondContact O-OG 2.9Å; I6-S8 VanDerWaalsContact C-N 3.33Å; I6-S8 PolarHBondContact O-N 3.05Å; S8-W11 PolarHBondContact O-N 3.46Å; S8-I12 WeakPolarHBondContact O-CG1 3.21Å; S8-I12 PolarHBondContact O-N 2.91Å
9A87.1Confident78.4Confident57 Ų5790.9 Ų90.947%0.47147%0.468SS..Hα-helixtrans-62.3-46.6177.600000112.3A5 I6 W11 I12 E13A5-A9 PolarHBondContact O-N 3.44Å; A5-A9 VanDerWaalsContact O-N 3.08Å; I6-A9 PolarHBondContact O-N 3.35Å; A9-W11 VanDerWaalsContact C-N 3.32Å; A9-W11 PolarHBondContact O-N 3.31Å; A9-I12 PolarHBondContact O-N 3.02Å; A9-E13 PolarHBondContact O-N 3.46Å
10I86.5Confident79.3Confident78 Ų7891.4 Ų91.440%0.447%0.468SS..Hα-helixtrans-61.1-44.4176-65.5168.2000110.1I6 I12 E13 Q14I6-I10 HydrophobicContact CG2-CD1 3.91Å; I6-I10 WeakPolarHBondContact O-CG1 3.25Å; I6-I10 PolarHBondContact O-N 3.12Å; I6-I10 VanDerWaalsContact O-N 3.12Å; I10-I12 PolarHBondContact O-N 3.3Å; I10-E13 PolarHBondContact O-N 3Å; I10-Q14 HydrophobicContact CG2-CG 4.39Å; I10-Q14 VanDerWaalsContact O-CG 3.29Å; I10-Q14 WeakPolarHBondContact O-CG 3.29Å; I10-Q14 PolarHBondContact O-N 3.33Å
11W88.7Confident80.2Confident143 Ų14387 Ų8754%0.54245%0.446SS..Hα-helixtrans-59.2-46.8178-176.497000111.8N7 S8 A9 E13 Q14 V15 V126N7-W11 VanDerWaalsContact O-CB 3.25Å; N7-W11 WeakPolarHBondContact O-CB 3.35Å; N7-W11 PolarHBondContact O-N 3.46Å; S8-W11 PolarHBondContact O-N 3.46Å; A9-W11 VanDerWaalsContact C-N 3.32Å; A9-W11 PolarHBondContact O-N 3.31Å; W11-E13 PolarHBondContact O-N 2.88Å; W11-Q14 PolarHBondContact O-N 2.82Å; W11-V15 HydrophobicContact CD2-CG2 3.96Å; W11-V15 HydrophobicContact CE3-CG2 4Å; W11-V15 HydrophobicContact CH2-CG2 3.81Å; W11-V15 HydrophobicContact CZ2-CG2 3.75Å; W11-V15 HydrophobicContact CZ3-CG2 3.93Å; W11-V15 WeakPolarHBondContact O-CG2 3.22Å; W11-V15 PolarHBondContact O-N 3.07Å; W11-V126 HydrophobicContact CB-CG2 4.48Å; W11-V126 HydrophobicContact CG-CG2 4Å
12I91.9Very high82.9Confident81 Ų8180 Ų8042%0.41541%0.41SS..Hα-helixtrans-60.6-44.3178.7-68.8164.9000110.9S8 A9 I10 V15 K16S8-I12 WeakPolarHBondContact O-CG1 3.21Å; S8-I12 PolarHBondContact O-N 2.91Å; A9-I12 PolarHBondContact O-N 3.02Å; I10-I12 PolarHBondContact O-N 3.3Å; I12-V15 PolarHBondContact O-N 3.08Å; I12-K16 HydrophobicContact CG2-CD 4.26Å; I12-K16 WeakPolarHBondContact O-CG 3.37Å; I12-K16 PolarHBondContact O-N 3.38Å
13E93.2Very high85.4Confident115 Ų11571.2 Ų71.254%0.53738%0.378SS..Hα-helixtrans-62-44.6177.7-169.7-172.2165.800111.7A9 I10 W11 V15 K16 I17A9-E13 PolarHBondContact O-N 3.46Å; I10-E13 PolarHBondContact O-N 3Å; W11-E13 PolarHBondContact O-N 2.88Å; E13-V15 PolarHBondContact O-N 3.32Å; E13-K16 PolarHBondContact O-N 3.02Å; E13-I17 HydrophobicContact CG-CD1 4.23Å; E13-I17 WeakPolarHBondContact O-CG1 3.4Å; E13-I17 PolarHBondContact O-N 3.3Å; E13-I17 VanDerWaalsContact O-N 3.08Å
14Q94.3Very high88.1Confident54 Ų5470.4 Ų70.425%0.25237%0.373SS..Hα-helixtrans-62.7-42.7178-67.6-173.31.700111.9I10 W11 I17 L18 L106 V126I10-Q14 HydrophobicContact CG2-CG 4.39Å; I10-Q14 VanDerWaalsContact O-CG 3.29Å; I10-Q14 WeakPolarHBondContact O-CG 3.29Å; I10-Q14 PolarHBondContact O-N 3.33Å; W11-Q14 PolarHBondContact O-N 2.82Å; Q14-I17 PolarHBondContact O-N 3.32Å; Q14-L18 VanDerWaalsContact O-CG 3.25Å; Q14-L18 WeakPolarHBondContact O-CG 3.12Å; Q14-L18 PolarHBondContact O-N 3.14Å; Q14-L106 HydrophobicContact CB-CD1 4.03Å; Q14-L106 HydrophobicContact CG-CD1 3.71Å; Q14-V126 HydrophobicContact CB-CB 4.07Å; Q14-V126 HydrophobicContact CB-CG1 4.27Å; Q14-V126 HydrophobicContact CB-CG2 4.2Å; Q14-V126 VanDerWaalsContact OE1-CB 3.3Å
15V95.4Very high89.8Confident19 Ų1968.6 Ų68.612%0.11536%0.361CS..Hα-helixtrans-60.1-47.8175.5172.80000110.7W11 I12 E13 I17 L18 E19 V126 I128W11-V15 HydrophobicContact CD2-CG2 3.96Å; W11-V15 HydrophobicContact CE3-CG2 4Å; W11-V15 HydrophobicContact CH2-CG2 3.81Å; W11-V15 HydrophobicContact CZ2-CG2 3.75Å; W11-V15 HydrophobicContact CZ3-CG2 3.93Å; W11-V15 WeakPolarHBondContact O-CG2 3.22Å; W11-V15 PolarHBondContact O-N 3.07Å; I12-V15 PolarHBondContact O-N 3.08Å; E13-V15 PolarHBondContact O-N 3.32Å; V15-I17 VanDerWaalsContact C-N 3.26Å; V15-I17 PolarHBondContact O-N 2.86Å; V15-L18 PolarHBondContact O-N 2.89Å; V15-E19 HydrophobicContact CG1-CG 4.08Å; V15-E19 WeakPolarHBondContact CG1-OE1 3.45Å; V15-E19 WeakPolarHBondContact O-CG 3.44Å; V15-E19 PolarHBondContact O-N 3.01Å; V15-V126 HydrophobicContact CG2-CG1 3.59Å; V15-I128 HydrophobicContact CG1-CG2 4.45Å
16K96.4Very high91.4Very high127 Ų12769.4 Ų69.455%0.55236%0.363SS*.Hα-helixtrans-57.9-36.2178.2-75.4178178.3-177.90113.3I12 E13 Q20I12-K16 HydrophobicContact CG2-CD 4.26Å; I12-K16 WeakPolarHBondContact O-CG 3.37Å; I12-K16 PolarHBondContact O-N 3.38Å; E13-K16 PolarHBondContact O-N 3.02Å; K16-Q20 WeakPolarHBondContact O-CG 3.25Å; K16-Q20 PolarHBondContact O-NE2 3.49Å; K16-Q20 VanDerWaalsContact O-NE2 3.08Å
17I96.8Very high92.9Very high22 Ų2266.1 Ų66.111%0.11335%0.348CS..Hα-helixtrans-69.7-47.4175.5-65.9161.2000109.9E13 Q14 V15 E19 Q20 T48 K50 L106E13-I17 HydrophobicContact CG-CD1 4.23Å; E13-I17 WeakPolarHBondContact O-CG1 3.4Å; E13-I17 PolarHBondContact O-N 3.3Å; E13-I17 VanDerWaalsContact O-N 3.08Å; Q14-I17 PolarHBondContact O-N 3.32Å; V15-I17 VanDerWaalsContact C-N 3.26Å; V15-I17 PolarHBondContact O-N 2.86Å; I17-E19 VanDerWaalsContact C-N 3.32Å; I17-E19 PolarHBondContact O-N 3.01Å; I17-Q20 WeakPolarHBondContact O-CB 3.38Å; I17-Q20 PolarHBondContact O-N 2.95Å; I17-T48 HydrophobicContact CG2-CG2 3.93Å; I17-K50 HydrophobicContact CD1-CG 4.18Å; I17-K50 HydrophobicContact CG2-CB 4.16Å; I17-K50 HydrophobicContact CG2-CG 4.03Å; I17-L106 HydrophobicContact CD1-CD1 4.33Å; I17-L106 HydrophobicContact CG2-CD2 3.83Å
18L97.5Very high94.1Very high0 Ų062.4 Ų62.40%033%0.328CS..Hα-helixtrans-65.4-35.5-177.7-66.8174000112.1Q14 V15 Q20 L21 V52 F104 L106 V126 I128Q14-L18 VanDerWaalsContact O-CG 3.25Å; Q14-L18 WeakPolarHBondContact O-CG 3.12Å; Q14-L18 PolarHBondContact O-N 3.14Å; V15-L18 PolarHBondContact O-N 2.89Å; L18-Q20 PolarHBondContact O-N 2.63Å; L18-L21 HydrophobicContact CB-CD1 4.42Å; L18-L21 HydrophobicContact CD2-CD1 3.82Å; L18-L21 VanDerWaalsContact O-CB 3.25Å; L18-L21 WeakPolarHBondContact O-CB 3.36Å; L18-L21 WeakPolarHBondContact O-CD1 3.48Å; L18-L21 WeakPolarHBondContact O-CG 3.45Å; L18-L21 PolarHBondContact O-N 3.32Å; L18-V52 HydrophobicContact CD2-CG1 4.4Å; L18-F104 HydrophobicContact CD2-CB 4.03Å; L18-L106 HydrophobicContact CD2-CD2 3.71Å; L18-L106 HydrophobicContact CD2-CG 4.04Å; L18-L106 HydrophobicContact CG-CD2 4.26Å; L18-L106 HydrophobicContact CG-CG 4.29Å; L18-V126 HydrophobicContact CD1-CG1 4.15Å; L18-I128 HydrophobicContact CB-CB 4.5Å; L18-I128 HydrophobicContact CB-CD1 3.59Å; L18-I128 HydrophobicContact CB-CG1 3.75Å; L18-I128 HydrophobicContact CB-CG2 3.98Å; L18-I128 HydrophobicContact CD1-CG1 4.48Å; L18-I128 HydrophobicContact CD1-CG2 4.12Å; L18-I128 WeakPolarHBondContact O-CD1 3.3Å
19E97.3Very high94.8Very high114 Ų11465.5 Ų65.553%0.53334%0.335SS..Hα-helixtrans-59.8-29.3178.9-78.5174.7164.900113.1V15 I17 L21 K130V15-E19 HydrophobicContact CG1-CG 4.08Å; V15-E19 WeakPolarHBondContact CG1-OE1 3.45Å; V15-E19 WeakPolarHBondContact O-CG 3.44Å; V15-E19 PolarHBondContact O-N 3.01Å; I17-E19 VanDerWaalsContact C-N 3.32Å; I17-E19 PolarHBondContact O-N 3.01Å; E19-L21 PolarHBondContact O-N 3.27Å; E19-K130 PolarHBondContact O-NZ 3.27Å
20Q98Very high95.1Very high101 Ų10163 Ų6347%0.47231%0.314SS..THydrogen-bonded Turntrans-69.6-18177.5-66171.15100113.5K16 I17 L18 P47 T48K16-Q20 WeakPolarHBondContact O-CG 3.25Å; K16-Q20 PolarHBondContact O-NE2 3.49Å; K16-Q20 VanDerWaalsContact O-NE2 3.08Å; I17-Q20 WeakPolarHBondContact O-CB 3.38Å; I17-Q20 PolarHBondContact O-N 2.95Å; L18-Q20 PolarHBondContact O-N 2.63Å; Q20-P47 HydrophobicContact CB-CG 4.31Å; Q20-P47 WeakPolarHBondContact O-CG 3.48Å; Q20-T48 HydrophobicContact CB-CG2 3.92Å
21L98Very high95.4Very high0 Ų062.7 Ų62.70%031%0.311CS..  trans-63.3137.8179.5-61.7172000110.8L18 E19 N46 T48 V52 F104 K130L18-L21 HydrophobicContact CB-CD1 4.42Å; L18-L21 HydrophobicContact CD2-CD1 3.82Å; L18-L21 VanDerWaalsContact O-CB 3.25Å; L18-L21 WeakPolarHBondContact O-CB 3.36Å; L18-L21 WeakPolarHBondContact O-CD1 3.48Å; L18-L21 WeakPolarHBondContact O-CG 3.45Å; L18-L21 PolarHBondContact O-N 3.32Å; E19-L21 PolarHBondContact O-N 3.27Å; L21-N46 HydrophobicContact CD2-CB 3.81Å; L21-N46 WeakPolarHBondContact CD2-OD1 3.4Å; L21-T48 HydrophobicContact CD2-CG2 4.46Å; L21-V52 HydrophobicContact CD1-CB 4.47Å; L21-V52 HydrophobicContact CD1-CG1 3.55Å; L21-V52 HydrophobicContact CD1-CG2 4.28Å; L21-V52 HydrophobicContact CD2-CB 4.49Å; L21-V52 HydrophobicContact CD2-CG1 4.3Å; L21-V52 HydrophobicContact CD2-CG2 4.1Å; L21-F104 HydrophobicContact CB-CD2 4.46Å; L21-F104 HydrophobicContact CB-CE1 4.35Å; L21-F104 HydrophobicContact CB-CE2 4.34Å; L21-F104 HydrophobicContact CB-CZ 4.26Å; L21-F104 HydrophobicContact CD1-CB 3.54Å; L21-F104 HydrophobicContact CD1-CD1 3.42Å; L21-F104 VanDerWaalsContact CD1-CD1 3.42Å; L21-F104 HydrophobicContact CD1-CD2 4.04Å; L21-F104 HydrophobicContact CD1-CE1 4.02Å; L21-F104 HydrophobicContact CD1-CG 3.39Å; L21-K130 WeakPolarHBondContact O-CE 3.38Å; L21-K130 PolarHBondContact O-NZ 3.1Å
22Q97.9Very high95.7Very high97 Ų9756 Ų5645%0.45329%0.286SS..EExtended strand (participates in β ladder)trans-111.6143.2-174.4-57.4175.4-14.900110.6I44 K45Q22-I44 CarbonylContact O-C 3.57Å; Q22-I44 WeakPolarHBondContact O-CA 3.49Å; Q22-K45 HydrophobicContact CB-CB 4.18Å; Q22-K45 PolarHBondContact N-O 3.33Å; Q22-K45 PolarHBondContact O-N 2.91Å
23V98.2Very high95.7Very high24 Ų2452.2 Ų52.215%0.14527%0.266CS..EExtended strand (participates in β ladder)trans-129.3119.5175.7178.20000106.6L42 I44 V102 F104 K130 V132V23-L42 HydrophobicContact CG1-CD1 3.6Å; V23-L42 HydrophobicContact CG1-CD2 3.84Å; V23-L42 HydrophobicContact CG1-CG 3.99Å; V23-I44 HydrophobicContact CG2-CG2 4.47Å; V23-V102 HydrophobicContact CG1-CG2 4.08Å; V23-V102 HydrophobicContact CG2-CB 4.24Å; V23-V102 HydrophobicContact CG2-CG1 4.39Å; V23-V102 HydrophobicContact CG2-CG2 4.26Å; V23-F104 HydrophobicContact CG2-CE2 3.76Å; V23-F104 HydrophobicContact CG2-CZ 3.53Å; V23-K130 HydrophobicContact CG2-CB 4.17Å; V23-K130 HydrophobicContact CG2-CD 4.19Å; V23-V132 HydrophobicContact CG1-CG2 3.43Å; V23-V132 VanDerWaalsContact CG1-CG2 3.43Å
24S97.5Very high95.7Very high42 Ų4249.2 Ų49.229%0.29425%0.254SS..EExtended strand (participates in β ladder)trans-139.8134.4-175.860.40000111.1I43S24-I43 PolarHBondContact N-O 3.4Å; S24-I43 PolarHBondContact O-N 3.25Å; S24-I43 PolarHBondContact OG-O 3.2Å
25P97.1Very high95.5Very high62 Ų6249.1 Ų49.140%0.40325%0.252SS..  cis-71.1162.9-3.332.8-38.2000112.5V27 V28 L42P25-V27 VanDerWaalsContact C-N 3.26Å; P25-V27 VanDerWaalsContact CB-O 3.22Å; P25-V27 WeakPolarHBondContact CB-O 3.44Å; P25-V27 WeakPolarHBondContact CG-O 3.41Å; P25-V28 HydrophobicContact CG-CG2 4.17Å; P25-L42 VanDerWaalsContact O-CD1 3.3Å; P25-L42 WeakPolarHBondContact O-CD1 3.36Å
26S95.2Very high95.3Very high80 Ų8051.1 Ų51.156%0.55926%0.26SS*.SBendtrans-76.8-16.7170.251.90000112.6V132 C133S26-V132 CarbonylContact O-C 3.55Å; S26-V132 WeakPolarHBondContact O-CA 3.46Å; S26-C133 PolarHBondContact O-N 3.17Å
27V95.4Very high95.2Very high33 Ų3346.7 Ų46.720%0.225%0.247CC..EExtended strand (participates in β ladder)trans-127.6131.1178.3-178.60000108.7P25 C133 E135P25-V27 VanDerWaalsContact C-N 3.26Å; P25-V27 VanDerWaalsContact CB-O 3.22Å; P25-V27 WeakPolarHBondContact CB-O 3.44Å; P25-V27 WeakPolarHBondContact CG-O 3.41Å; V27-C133 WeakPolarHBondContact CA-O 3.1Å; V27-C133 HydrophobicContact CG2-CB 4.21Å; V27-E135 HydrophobicContact CG1-CB 3.96Å; V27-E135 HydrophobicContact CG1-CG 3.59Å; V27-E135 WeakPolarHBondContact CG1-OE1 3.5Å
28V95Very high95.2Very high3 Ų349.3 Ų49.32%0.01826%0.255CS..EExtended strand (participates in β ladder)trans-111.8113174.1168.50000108.5P25 A40 V83 V132 C133 L134 E135P25-V28 HydrophobicContact CG-CG2 4.17Å; V28-A40 HydrophobicContact CG1-CB 3.47Å; V28-A40 VanDerWaalsContact CG1-CB 3.47Å; V28-V83 HydrophobicContact CG1-CG1 4.46Å; V28-V132 HydrophobicContact CB-CG1 4.29Å; V28-V132 HydrophobicContact CG2-CG1 3.61Å; V28-C133 PolarHBondContact N-O 2.71Å; V28-L134 HydrophobicContact CB-CD2 4.28Å; V28-L134 HydrophobicContact CG1-CD2 4.49Å; V28-E135 PolarHBondContact O-N 3.04Å
29H94.4Very high95.1Very high123 Ų12353.7 Ų53.757%0.56928%0.282SS*.EExtended strand (participates in β ladder)trans-84.5127.9173.7-56.7-89.6000110.4E135H29-E135 CarbonylContact C-O 3.46Å; H29-E135 VanDerWaalsContact CA-O 3.25Å; H29-E135 WeakPolarHBondContact CA-O 3.46Å; H29-E135 IonicContact CE1-OE2 3.98Å; H29-E135 PolarHBondContact CE1-OE2 3.42Å; H29-E135 IonicContact ND1-OE2 3.78Å; H29-E135 PolarHBondContact ND1-OE2 3.17Å; H29-E135 VanDerWaalsContact ND1-OE2 3.17Å; H29-E135 IonicContact NE2-OE2 2.71Å
30I93.8Very high95Very high6 Ų649.3 Ų49.33%0.03127%0.266CS..EExtended strand (participates in β ladder)trans-143.7131.2179.5-164.4151.1000111P32 R38 L85 E135 Y136 G137I30-P32 WeakPolarHBondContact O-CD 3.36Å; I30-R38 HydrophobicContact CD1-CB 3.85Å; I30-R38 HydrophobicContact CG1-CB 3.71Å; I30-L85 HydrophobicContact CD1-CB 3.38Å; I30-L85 HydrophobicContact CD1-CD2 4.28Å; I30-L85 HydrophobicContact CD1-CG 4.47Å; I30-L85 HydrophobicContact CG1-CB 4.05Å; I30-L85 HydrophobicContact CG1-CD2 4.03Å; I30-L85 HydrophobicContact CG2-CD2 4.06Å; I30-E135 PolarHBondContact N-O 2.71Å; I30-Y136 HydrophobicContact CG2-CD1 3.73Å; I30-Y136 HydrophobicContact CG2-CE1 3.85Å; I30-Y136 VanDerWaalsContact O-CA 3.28Å; I30-Y136 WeakPolarHBondContact O-CA 3.16Å; I30-G137 PolarHBondContact O-N 3.33Å; I30-G137 VanDerWaalsContact O-N 3.1Å
31H92.2Very high95Very high71 Ų7148.9 Ų48.933%0.32926%0.264SS..  trans-92.5120.5177-6866.9000108.6R38 D138 I140H31-R38 VanDerWaalsContact O-CG 3.3Å; H31-R38 WeakPolarHBondContact O-CG 3.43Å; H31-D138 PolarHBondContact CD2-N 3.08Å; H31-D138 PolarHBondContact CD2-O 2.89Å; H31-I140 HydrophobicContact CB-CD1 3.68Å; H31-I140 HydrophobicContact CB-CG1 4.08Å
32P93.7Very high94.9Very high2 Ų248.9 Ų48.91%0.01326%0.264CS..  trans-58.2147.5171-26.138.1000112.1I30 L85 V88 F92 I94 Y136 G137 Y139 I140I30-P32 WeakPolarHBondContact O-CD 3.36Å; P32-L85 HydrophobicContact CG-CD2 4.48Å; P32-V88 HydrophobicContact CB-CG2 3.68Å; P32-F92 HydrophobicContact CB-CD1 4.24Å; P32-F92 HydrophobicContact CG-CD1 4.04Å; P32-F92 HydrophobicContact CG-CE1 4.26Å; P32-I94 HydrophobicContact CG-CD1 4.41Å; P32-Y136 HydrophobicContact CG-CD1 4.03Å; P32-G137 WeakPolarHBondContact CD-O 3.19Å; P32-Y139 HydrophobicContact CB-CD2 3.91Å; P32-I140 PolarHBondContact O-N 3.3Å
33C92.7Very high95Very high1 Ų146.3 Ų46.31%0.00725%0.253CS..BIsolated β-bridgetrans-154.1141.2-176.3-178.70000112.2Y35 R38 K87 V88 I140C33-Y35 WeakPolarHBondContact SG-CD1 3.46Å; C33-Y35 WeakPolarHBondContact SG-CE1 3.47Å; C33-Y35 VanDerWaalsContact SG-CE2 3.56Å; C33-R38 HydrophobicContact CB-CG 4.11Å; C33-K87 CarbonylContact O-C 3.52Å; C33-K87 VanDerWaalsContact O-CA 3.26Å; C33-K87 WeakPolarHBondContact O-CA 3.44Å; C33-V88 CarbonylContact C-O 3.56Å; C33-V88 VanDerWaalsContact C-O 3.24Å; C33-V88 PolarHBondContact O-N 3.06Å; C33-V88 VanDerWaalsContact O-O 3.1Å; C33-I140 WeakPolarHBondContact CA-O 3.42Å; C33-I140 HydrophobicContact CB-CB 4.48Å; C33-I140 PolarHBondContact SG-O 3.42Å; C33-I140 VanDerWaalsContact SG-O 3.33Å
34D92.6Very high95Very high52 Ų5245.2 Ų45.228%0.27825%0.246SC..SBendtrans-82.4-27.9177.749.623.6000114.5K87 V88 Y139 S142D34-K87 WeakPolarHBondContact O-CD 3.49Å; D34-V88 WeakPolarHBondContact CA-O 3.35Å; D34-V88 PolarHBondContact N-O 2.61Å; D34-Y139 WeakPolarHBondContact CB-OH 3.32Å; D34-Y139 PolarHBondContact OD2-OH 3.39Å; D34-S142 PolarHBondContact OD1-N 3.47Å; D34-S142 PolarHBondContact OD2-N 3.01Å
35Y90.1Very high95Very high53 Ų5347.2 Ų47.221%0.20825%0.249CC..SBendtrans-100.4-20-171.160.7-101.1000114.1C33 K87 I140 D141 R145C33-Y35 WeakPolarHBondContact SG-CD1 3.46Å; C33-Y35 WeakPolarHBondContact SG-CE1 3.47Å; C33-Y35 VanDerWaalsContact SG-CE2 3.56Å; Y35-K87 WeakPolarHBondContact O-CD 3.35Å; Y35-K87 WeakPolarHBondContact O-CE 3.41Å; Y35-K87 PolarHBondContact O-NZ 3.33Å; Y35-I140 HydrophobicContact CE1-CG2 3.99Å; Y35-I140 VanDerWaalsContact OH-CG2 3.24Å; Y35-I140 WeakPolarHBondContact OH-CG2 3.32Å; Y35-D141 WeakPolarHBondContact CE1-O 3.32Å; Y35-R145 HydrophobicContact CE1-CB 3.97Å; Y35-R145 VanDerWaalsContact CZ-CD 3.43Å
36E92.5Very high95.1Very high61 Ų6144.3 Ų44.329%0.28523%0.231SC..SBendtrans-142.9151.3178.370.8-177.7-152.500114.1R38 K87 R145E36-R38 IonicContact OE1-CZ 3.19Å; E36-R38 IonicContact OE1-NH1 3.18Å; E36-R38 PolarHBondContact OE1-NH1 3.4Å; E36-K87 VanDerWaalsContact C-CG 3.45Å; E36-R145 IonicContact OE2-NH1 3.79Å; E36-R145 PolarHBondContact OE2-NH1 2.72Å
37A94.6Very high95.2Very high33 Ų3342.6 Ų42.627%0.27322%0.217SC..  trans-78.8141171.900000108.9K84 L85A37-K84 HydrophobicContact CB-CD 4.45Å; A37-K84 HydrophobicContact CB-CG 4.29Å; A37-L85 CarbonylContact C-O 3.5Å; A37-L85 VanDerWaalsContact CA-O 3.29Å; A37-L85 WeakPolarHBondContact CA-O 3.34Å; A37-L85 WeakPolarHBondContact CB-O 3.33Å
38R95.1Very high95.3Very high77 Ų7741.4 Ų41.429%0.29121%0.21SC..EExtended strand (participates in β ladder)trans-107.5138.3-174.1-58.9-72.1-67.9178.7-2.1108.7I30 H31 C33 E36 K84 L85I30-R38 HydrophobicContact CD1-CB 3.85Å; I30-R38 HydrophobicContact CG1-CB 3.71Å; H31-R38 VanDerWaalsContact O-CG 3.3Å; H31-R38 WeakPolarHBondContact O-CG 3.43Å; C33-R38 HydrophobicContact CB-CG 4.11Å; E36-R38 IonicContact OE1-CZ 3.19Å; E36-R38 IonicContact OE1-NH1 3.18Å; E36-R38 PolarHBondContact OE1-NH1 3.4Å; R38-K84 CarbonylContact O-C 3.54Å; R38-K84 WeakPolarHBondContact O-CA 3.15Å; R38-L85 PolarHBondContact N-O 2.72Å; R38-L85 PolarHBondContact O-N 3.27Å
39T95.8Very high95.4Very high92 Ų9248 Ų4856%0.56425%0.245SC*.EExtended strand (participates in β ladder)trans-128.5131.9-173.7-53.20000109.7A82 V83T39-A82 HydrophobicContact CG2-CB 4.04Å; T39-V83 CarbonylContact C-O 3.55Å; T39-V83 VanDerWaalsContact CA-O 3.27Å; T39-V83 WeakPolarHBondContact CA-O 3.16Å
40A96.2Very high95.5Very high23 Ų2347.3 Ų47.319%0.1924%0.24CC..EExtended strand (participates in β ladder)trans-117.3166167.500000109.7V28 V83V28-A40 HydrophobicContact CG1-CB 3.47Å; V28-A40 VanDerWaalsContact CG1-CB 3.47Å; A40-V83 HydrophobicContact CB-CB 4.43Å; A40-V83 PolarHBondContact N-O 2.84Å; A40-V83 PolarHBondContact O-N 2.76Å
41E96.7Very high95.5Very high91 Ų9148.4 Ų48.443%0.42525%0.246SC..EExtended strand (participates in β ladder)trans-113.7133.7178.6-172.2172.845.200110.4R80E41-R80 HydrophobicContact CG-CB 4.39Å; E41-R80 HydrophobicContact CG-CG 4.49Å; E41-R80 IonicContact OE1-NH1 3.17Å; E41-R80 PolarHBondContact OE1-NH1 2.97Å; E41-R80 WeakPolarHBondContact OE2-CB 3.17Å; E41-R80 WeakPolarHBondContact OE2-CD 3.12Å; E41-R80 WeakPolarHBondContact OE2-CG 3.45Å; E41-R80 IonicContact OE2-CZ 3.32Å; E41-R80 IonicContact OE2-NE 2.84Å; E41-R80 IonicContact OE2-NH1 3.61Å; E41-R80 PolarHBondContact OE2-NH1 3.45Å
42L97.4Very high95.8Very high0 Ų045 Ų450%023%0.23CC..EExtended strand (participates in β ladder)trans-116132.5171.2-175.375.9000109.1V23 P25 I44 R80 V81 V83 L100 V102 V132V23-L42 HydrophobicContact CG1-CD1 3.6Å; V23-L42 HydrophobicContact CG1-CD2 3.84Å; V23-L42 HydrophobicContact CG1-CG 3.99Å; P25-L42 VanDerWaalsContact O-CD1 3.3Å; P25-L42 WeakPolarHBondContact O-CD1 3.36Å; L42-I44 HydrophobicContact CD2-CD1 4.46Å; L42-I44 HydrophobicContact CD2-CG1 4.23Å; L42-I44 HydrophobicContact CG-CG1 4.49Å; L42-R80 CarbonylContact O-C 3.24Å; L42-R80 WeakPolarHBondContact O-CA 3.42Å; L42-V81 HydrophobicContact CB-CB 4.29Å; L42-V81 PolarHBondContact N-O 3.14Å; L42-V81 PolarHBondContact O-N 3.19Å; L42-V83 HydrophobicContact CB-CG2 4Å; L42-L100 HydrophobicContact CD2-CD2 4.33Å; L42-V102 HydrophobicContact CD2-CG2 3.92Å; L42-V132 HydrophobicContact CD1-CG1 4.22Å; L42-V132 HydrophobicContact CD1-CG2 3.92Å; L42-V132 HydrophobicContact CD2-CG2 4.18Å
43I98.2Very high95.9Very high44 Ų4444.9 Ų44.923%0.22623%0.229CC..EExtended strand (participates in β ladder)trans-104.9126.3174.2-59.8173000108.5S24 K45 H78 R80S24-I43 PolarHBondContact N-O 3.4Å; S24-I43 PolarHBondContact O-N 3.25Å; S24-I43 PolarHBondContact OG-O 3.2Å; I43-K45 HydrophobicContact CG2-CD 4.5Å; I43-K45 HydrophobicContact CG2-CG 3.83Å; I43-H78 HydrophobicContact CG2-CB 4.18Å; I43-R80 HydrophobicContact CG1-CG 4.39Å
44I98.4Very high96.2Very high0 Ų044.9 Ų44.90%023%0.229CC..EExtended strand (participates in β ladder)trans-111.7121.7173.8-54.6173000108.1Q22 V23 L42 F54 I73 H78 I79 V81 V102 F104Q22-I44 CarbonylContact O-C 3.57Å; Q22-I44 WeakPolarHBondContact O-CA 3.49Å; V23-I44 HydrophobicContact CG2-CG2 4.47Å; L42-I44 HydrophobicContact CD2-CD1 4.46Å; L42-I44 HydrophobicContact CD2-CG1 4.23Å; L42-I44 HydrophobicContact CG-CG1 4.49Å; I44-F54 HydrophobicContact CD1-CD2 3.73Å; I44-F54 HydrophobicContact CD1-CE2 3.84Å; I44-F54 HydrophobicContact CD1-CG 4.09Å; I44-F54 HydrophobicContact CD1-CZ 4.27Å; I44-I73 HydrophobicContact CB-CD1 3.97Å; I44-I73 HydrophobicContact CG2-CD1 3.35Å; I44-H78 CarbonylContact O-C 3.52Å; I44-H78 WeakPolarHBondContact O-CA 3.31Å; I44-H78 WeakPolarHBondContact O-CB 3.49Å; I44-I79 HydrophobicContact CB-CG2 3.9Å; I44-I79 HydrophobicContact CD1-CG2 4.47Å; I44-I79 PolarHBondContact N-O 3.44Å; I44-I79 PolarHBondContact O-N 3.26Å; I44-V81 HydrophobicContact CD1-CG2 3.68Å; I44-V81 HydrophobicContact CG1-CG2 4.3Å; I44-V102 HydrophobicContact CD1-CG1 3.81Å; I44-V102 HydrophobicContact CD1-CG2 4.48Å; I44-F104 HydrophobicContact CG2-CE1 3.47Å; I44-F104 VanDerWaalsContact CG2-CE1 3.47Å; I44-F104 HydrophobicContact CG2-CZ 3.59Å
45K98.4Very high96.4Very high85 Ų8545.2 Ų45.237%0.3723%0.228SC..EExtended strand (participates in β ladder)trans-113.3138-177.9-49.1-176178.3174.20111.4Q22 I43 P47 H78Q22-K45 HydrophobicContact CB-CB 4.18Å; Q22-K45 PolarHBondContact N-O 3.33Å; Q22-K45 PolarHBondContact O-N 2.91Å; I43-K45 HydrophobicContact CG2-CD 4.5Å; I43-K45 HydrophobicContact CG2-CG 3.83Å; K45-P47 WeakPolarHBondContact O-CD 3.38Å; K45-H78 HydrophobicContact CB-CB 4.28Å; K45-H78 HydrophobicContact CG-CB 3.86Å
46N98.4Very high96.8Very high1 Ų142.9 Ų42.91%0.00522%0.219CC..EExtended strand (participates in β ladder)trans-109.891.2170.4179.910.1000109.9L21 T48 K50 I73 F74 Q76 Q77L21-N46 HydrophobicContact CD2-CB 3.81Å; L21-N46 WeakPolarHBondContact CD2-OD1 3.4Å; N46-T48 PolarHBondContact O-N 3.17Å; N46-T48 WeakPolarHBondContact OD1-CB 3.33Å; N46-T48 PolarHBondContact OD1-N 3.08Å; N46-T48 PolarHBondContact OD1-OG1 3.4Å; N46-K50 PolarHBondContact ND2-O 2.93Å; N46-I73 HydrophobicContact CB-CB 4Å; N46-I73 HydrophobicContact CB-CG2 3.47Å; N46-I73 VanDerWaalsContact CB-CG2 3.47Å; N46-I73 PolarHBondContact ND2-O 2.89Å; N46-F74 PolarHBondContact ND2-O 3.14Å; N46-Q76 WeakPolarHBondContact O-CA 3.15Å; N46-Q76 PolarHBondContact O-N 3.24Å; N46-Q77 PolarHBondContact N-O 3.29Å; N46-Q77 PolarHBondContact O-N 3.42Å
47P98Very high97Very high44 Ų4447.6 Ų47.629%0.28623%0.234SC..  trans-79.47177.135.2-36.7000112.8Q20 K45 Q76Q20-P47 HydrophobicContact CB-CG 4.31Å; Q20-P47 WeakPolarHBondContact O-CG 3.48Å; K45-P47 WeakPolarHBondContact O-CD 3.38Å; P47-Q76 VanDerWaalsContact C-NE2 3.32Å; P47-Q76 PolarHBondContact O-NE2 3.01Å; P47-Q76 PolarHBondContact O-OE1 2.77Å
48T97.6Very high97.1Very high7 Ų746.5 Ų46.54%0.04323%0.225CC..SBendtrans-94.4171-175.582.70000111.2I17 Q20 L21 N46 K50 P75 Q76I17-T48 HydrophobicContact CG2-CG2 3.93Å; Q20-T48 HydrophobicContact CB-CG2 3.92Å; L21-T48 HydrophobicContact CD2-CG2 4.46Å; N46-T48 PolarHBondContact O-N 3.17Å; N46-T48 WeakPolarHBondContact OD1-CB 3.33Å; N46-T48 PolarHBondContact OD1-N 3.08Å; N46-T48 PolarHBondContact OD1-OG1 3.4Å; T48-K50 VanDerWaalsContact C-N 3.3Å; T48-K50 PolarHBondContact OG1-N 3.14Å; T48-K50 VanDerWaalsContact OG1-N 3.13Å; T48-K50 PolarHBondContact OG1-O 3.04Å; T48-P75 VanDerWaalsContact O-CA 3.27Å; T48-P75 WeakPolarHBondContact O-CA 3.2Å; T48-P75 WeakPolarHBondContact O-CB 3.33Å; T48-Q76 PolarHBondContact O-N 3.17Å; T48-Q76 PolarHBondContact O-NE2 3.06Å
49L96.6Very high97.1Very high142 Ų14246.6 Ų46.674%0.74323%0.234SC*.SBendtrans-89.27.8172.3-60.1-179.8000113.4Q76L49-Q76 HydrophobicContact CD2-CG 4.47Å
50K95.7Very high97Very high108 Ų10843.1 Ų43.147%0.4721%0.212SC..SBendtrans-108148.5-177-61.9-61.6-173.5175.60111.3I17 N46 T48 L106I17-K50 HydrophobicContact CD1-CG 4.18Å; I17-K50 HydrophobicContact CG2-CB 4.16Å; I17-K50 HydrophobicContact CG2-CG 4.03Å; N46-K50 PolarHBondContact ND2-O 2.93Å; T48-K50 VanDerWaalsContact C-N 3.3Å; T48-K50 PolarHBondContact OG1-N 3.14Å; T48-K50 VanDerWaalsContact OG1-N 3.13Å; T48-K50 PolarHBondContact OG1-O 3.04Å; K50-L106 HydrophobicContact CB-CD2 4.05Å
51L95.6Very high96.9Very high29 Ų2946 Ų4615%0.15223%0.231CC..  trans-77.2127.8172.9-167.965.5000109.6I72 F74 I107 E112L51-I72 HydrophobicContact CD1-CG2 3.46Å; L51-I72 VanDerWaalsContact CD1-CG2 3.46Å; L51-I72 HydrophobicContact CD2-CG2 4.2Å; L51-I72 HydrophobicContact CG-CG2 3.82Å; L51-F74 HydrophobicContact CD1-CB 4.32Å; L51-F74 HydrophobicContact CD1-CD1 3.61Å; L51-F74 HydrophobicContact CD1-CE1 3.98Å; L51-F74 HydrophobicContact CD1-CG 3.92Å; L51-I107 HydrophobicContact CD2-CB 4.31Å; L51-I107 HydrophobicContact CD2-CD1 3.76Å; L51-I107 HydrophobicContact CD2-CG1 4.43Å; L51-I107 HydrophobicContact CG-CB 4.41Å; L51-I107 HydrophobicContact CG-CD1 3.71Å; L51-I107 HydrophobicContact CG-CG1 4.22Å; L51-I107 PolarHBondContact O-N 3.14Å; L51-I107 VanDerWaalsContact O-N 3.14Å; L51-E112 HydrophobicContact CD2-CB 3.76Å; L51-E112 HydrophobicContact CD2-CG 3.76Å
52V96.8Very high96.7Very high0 Ų050.2 Ų50.20%024%0.243CC..EExtended strand (participates in β ladder)trans-124144.5-174.2174.50000109.9L18 L21 I72 I73 F104 S105 L106L18-V52 HydrophobicContact CD2-CG1 4.4Å; L21-V52 HydrophobicContact CD1-CB 4.47Å; L21-V52 HydrophobicContact CD1-CG1 3.55Å; L21-V52 HydrophobicContact CD1-CG2 4.28Å; L21-V52 HydrophobicContact CD2-CB 4.49Å; L21-V52 HydrophobicContact CD2-CG1 4.3Å; L21-V52 HydrophobicContact CD2-CG2 4.1Å; V52-I72 CarbonylContact O-C 3.55Å; V52-I72 WeakPolarHBondContact O-CA 3.47Å; V52-I73 PolarHBondContact N-O 2.8Å; V52-I73 PolarHBondContact O-N 2.79Å; V52-F104 HydrophobicContact CG1-CB 4.42Å; V52-F104 HydrophobicContact CG1-CD1 4.01Å; V52-S105 WeakPolarHBondContact CG1-O 3.45Å; V52-L106 HydrophobicContact CG2-CD2 3.89Å
53T97.4Very high96.6Very high0 Ų053.9 Ų53.90%026%0.257CS..EExtended strand (participates in β ladder)trans-111.4151.5164.4-175.40000111.1G71 F104 S105 I107 L119 W120 I124T53-G71 CarbonylContact C-O 3.59Å; T53-G71 WeakPolarHBondContact CA-O 3.15Å; T53-G71 WeakPolarHBondContact CB-O 3.33Å; T53-G71 PolarHBondContact OG1-O 2.97Å; T53-F104 WeakPolarHBondContact O-CA 3.27Å; T53-S105 PolarHBondContact N-O 2.73Å; T53-S105 PolarHBondContact O-N 3.44Å; T53-I107 HydrophobicContact CG2-CG1 4.18Å; T53-L119 HydrophobicContact CG2-CD1 4.33Å; T53-W120 HydrophobicContact CG2-CZ2 4.06Å; T53-W120 PolarHBondContact OG1-NE1 3.17Å; T53-I124 HydrophobicContact CG2-CD1 3.16Å
54F97.8Very high96.6Very high0 Ų051.9 Ų51.90%025%0.247CC..EExtended strand (participates in β ladder)trans-125.8158.2173.674.1-84000112.1I44 T56 P68 Y70 G71 I73 I79 V81 V102 Y103 F104 W120I44-F54 HydrophobicContact CD1-CD2 3.73Å; I44-F54 HydrophobicContact CD1-CE2 3.84Å; I44-F54 HydrophobicContact CD1-CG 4.09Å; I44-F54 HydrophobicContact CD1-CZ 4.27Å; F54-T56 HydrophobicContact CD2-CG2 4.26Å; F54-T56 HydrophobicContact CE2-CG2 4.28Å; F54-P68 HydrophobicContact CZ-CG 3.98Å; F54-Y70 WeakPolarHBondContact O-CA 3.25Å; F54-G71 WeakPolarHBondContact CD1-O 3.35Å; F54-G71 PolarHBondContact N-O 3.17Å; F54-G71 PolarHBondContact O-N 2.68Å; F54-I73 HydrophobicContact CD1-CD1 3.74Å; F54-I73 HydrophobicContact CD1-CG1 3.78Å; F54-I73 HydrophobicContact CE1-CD1 4.16Å; F54-I73 HydrophobicContact CE1-CG1 4Å; F54-I79 HydrophobicContact CD1-CG2 4.48Å; F54-I79 HydrophobicContact CE1-CD1 4.02Å; F54-I79 HydrophobicContact CE1-CG2 3.69Å; F54-I79 HydrophobicContact CZ-CD1 4.07Å; F54-I79 HydrophobicContact CZ-CG2 3.96Å; F54-V81 HydrophobicContact CE2-CG2 3.96Å; F54-V81 HydrophobicContact CZ-CG2 4.02Å; F54-V102 HydrophobicContact CB-CG1 4.18Å; F54-V102 HydrophobicContact CD2-CG1 4.46Å; F54-Y103 CarbonylContact C-O 3.53Å; F54-Y103 WeakPolarHBondContact CA-O 3.5Å; F54-Y103 WeakPolarHBondContact CB-O 3.36Å; F54-F104 HydrophobicContact CB-CD1 3.78Å; F54-F104 HydrophobicContact CB-CE1 3.81Å; F54-W120 PolarHBondContact O-NE1 2.89Å
55K97.6Very high96.5Very high59 Ų5954.1 Ų54.126%0.25726%0.261SS..EExtended strand (participates in β ladder)trans-136.6134168.2172.7-174.3-172.5173.40109.2I69 Y70 Y103 W120K55-I69 CarbonylContact C-O 3.56Å; K55-I69 WeakPolarHBondContact CA-O 3.13Å; K55-Y70 HydrophobicContact CB-CD1 3.86Å; K55-Y70 HydrophobicContact CB-CE1 4Å; K55-Y70 HydrophobicContact CD-CD1 4.27Å; K55-Y70 HydrophobicContact CD-CE1 3.54Å; K55-Y70 WeakPolarHBondContact CE-OH 3.13Å; K55-Y70 HydrophobicContact CG-CD1 3.81Å; K55-Y70 HydrophobicContact CG-CE1 3.48Å; K55-Y70 VanDerWaalsContact CG-CE1 3.48Å; K55-Y103 PolarHBondContact N-O 2.85Å; K55-Y103 PolarHBondContact O-N 2.92Å; K55-W120 HydrophobicContact CB-CD2 3.6Å; K55-W120 VanDerWaalsContact CB-CE2 3.49Å; K55-W120 HydrophobicContact CB-CE3 3.94Å; K55-W120 HydrophobicContact CB-CG 4.09Å; K55-W120 HydrophobicContact CB-CH2 4.12Å; K55-W120 HydrophobicContact CB-CZ2 3.78Å; K55-W120 HydrophobicContact CB-CZ3 4.18Å; K55-W120 HydrophobicContact CD-CD2 4.12Å; K55-W120 HydrophobicContact CD-CE3 3.97Å; K55-W120 HydrophobicContact CD-CG 4.37Å; K55-W120 HydrophobicContact CG-CD2 4.46Å
56T98Very high96.5Very high4 Ų450.8 Ų50.83%0.02525%0.247CC..EExtended strand (participates in β ladder)trans-95.3149.2170.7540000111.7F54 T66 I69 V81 C101 V102F54-T56 HydrophobicContact CD2-CG2 4.26Å; F54-T56 HydrophobicContact CE2-CG2 4.28Å; T56-T66 WeakPolarHBondContact CB-OG1 3.44Å; T56-T66 HydrophobicContact CG2-CG2 4.3Å; T56-T66 PolarHBondContact OG1-OG1 3.25Å; T56-I69 PolarHBondContact N-O 3.11Å; T56-I69 WeakPolarHBondContact OG1-CA 3.36Å; T56-I69 PolarHBondContact OG1-O 2.88Å; T56-I69 VanDerWaalsContact OG1-O 3.11Å; T56-V81 HydrophobicContact CG2-CG1 4.39Å; T56-C101 CarbonylContact C-O 3.6Å; T56-C101 VanDerWaalsContact CA-O 3.27Å; T56-C101 WeakPolarHBondContact CA-O 3.45Å; T56-V102 HydrophobicContact CG2-CG2 4.42Å
57R96.9Very high96.4Very high160 Ų16058.8 Ų58.860%0.60428%0.282SS*.EExtended strand (participates in β ladder)trans-148.8137.2172-174.1-179.7178.2170.9-0.2109.6C101 Y103R57-C101 PolarHBondContact N-O 3.17Å; R57-C101 PolarHBondContact O-N 2.92Å; R57-Y103 HydrophobicContact CB-CE2 3.91Å
58S96.3Very high96.4Very high10 Ų1058.9 Ų58.97%0.0728%0.283CS..EExtended strand (participates in β ladder)trans-113.6148.8172.3177.50000111.3I60 E99S58-I60 WeakPolarHBondContact OG-CG1 3.44Å; S58-I60 PolarHBondContact OG-N 2.67Å; S58-E99 VanDerWaalsContact CA-O 3.3Å; S58-E99 WeakPolarHBondContact CA-O 3.12Å; S58-E99 PolarHBondContact OG-O 3.07Å
59T94.9Very high96.4Very high79 Ų7962.2 Ų62.249%0.48530%0.299SS..THydrogen-bonded Turntrans-63.4-32.2170.254.30000111.7D98 E99T59-D98 WeakPolarHBondContact OG1-CA 3.46Å; T59-E99 HydrophobicContact CG2-CB 4.24Å; T59-E99 PolarHBondContact N-O 3.31Å; T59-E99 VanDerWaalsContact N-O 3.14Å; T59-E99 PolarHBondContact OG1-N 3.42Å
60I94.1Very high96.4Very high20 Ų2058.2 Ų58.210%0.10328%0.275CS..THydrogen-bonded Turntrans-105.944.5178.653.5156.6000112.7S58 R62 Y63 L64 L85 F92 D98 L134 Y136S58-I60 WeakPolarHBondContact OG-CG1 3.44Å; S58-I60 PolarHBondContact OG-N 2.67Å; I60-R62 PolarHBondContact O-N 3.3Å; I60-Y63 HydrophobicContact CB-CD2 4.38Å; I60-Y63 PolarHBondContact O-N 3.25Å; I60-L64 HydrophobicContact CD1-CB 3.72Å; I60-L64 HydrophobicContact CD1-CD1 4.4Å; I60-L64 HydrophobicContact CG1-CB 3.82Å; I60-L64 PolarHBondContact O-N 3.19Å; I60-L85 HydrophobicContact CD1-CD1 4.18Å; I60-F92 HydrophobicContact CD1-CZ 4.15Å; I60-D98 WeakPolarHBondContact CG2-OD1 3.27Å; I60-L134 HydrophobicContact CD1-CD1 4.42Å; I60-L134 HydrophobicContact CG1-CD1 4.49Å; I60-Y136 WeakPolarHBondContact CD1-OH 3.3Å
61S94Very high96.5Very high83 Ų8353.4 Ų53.458%0.5826%0.255SS*.THydrogen-bonded Turntrans-53.3-19.1-176.662.40000116.1Y63 L64S61-Y63 VanDerWaalsContact C-N 3.3Å; S61-L64 WeakPolarHBondContact CA-O 3.47Å
62R93.4Very high96.5Very high180 Ų18053.7 Ų53.768%0.67926%0.257SS*.THydrogen-bonded Turntrans-65.4-33.1171.4-175.8177.2-179.3-177.50112.6I60 R86I60-R62 PolarHBondContact O-N 3.3Å; R62-R86 WeakPolarHBondContact O-CD 3.33Å; R62-R86 PolarHBondContact O-NH1 2.76Å
63Y95.2Very high96.5Very high76 Ų7653.8 Ų53.830%0.29826%0.258SS..THydrogen-bonded Turntrans-111.3-41.4-174-56.8-74.2000112.3I60 S61 L85 R86 V88 F92I60-Y63 HydrophobicContact CB-CD2 4.38Å; I60-Y63 PolarHBondContact O-N 3.25Å; S61-Y63 VanDerWaalsContact C-N 3.3Å; Y63-L85 CarbonylContact O-C 3.53Å; Y63-L85 WeakPolarHBondContact O-CA 3.38Å; Y63-R86 WeakPolarHBondContact O-CG 3.18Å; Y63-R86 PolarHBondContact O-N 3.21Å; Y63-V88 HydrophobicContact CD1-CG1 3.47Å; Y63-V88 VanDerWaalsContact CD1-CG1 3.47Å; Y63-V88 HydrophobicContact CE1-CG1 3.95Å; Y63-V88 HydrophobicContact CG-CG1 4.22Å; Y63-F92 HydrophobicContact CD1-CD2 4.49Å; Y63-F92 HydrophobicContact CD1-CE2 4.34Å; Y63-F92 HydrophobicContact CD2-CD2 4.49Å; Y63-F92 AromaticContact CD2-CE2 3.84Å; Y63-F92 HydrophobicContact CD2-CE2 3.84Å; Y63-F92 HydrophobicContact CE2-CE2 4.28Å; Y63-F92 HydrophobicContact CG-CD2 4.44Å; Y63-F92 AromaticContact CG-CE2 3.87Å; Y63-F92 HydrophobicContact CG-CE2 3.87Å
64L96.4Very high96.5Very high3 Ų359.1 Ų59.12%0.01628%0.281CS..EExtended strand (participates in β ladder)trans-105.9124.7-177.4-168.7140000111.4I60 S61 V83 K84 L85 L100 L134I60-L64 HydrophobicContact CD1-CB 3.72Å; I60-L64 HydrophobicContact CD1-CD1 4.4Å; I60-L64 HydrophobicContact CG1-CB 3.82Å; I60-L64 PolarHBondContact O-N 3.19Å; S61-L64 WeakPolarHBondContact CA-O 3.47Å; L64-V83 HydrophobicContact CD1-CG1 3.87Å; L64-V83 HydrophobicContact CD2-CG1 3.89Å; L64-V83 HydrophobicContact CG-CG1 4Å; L64-K84 WeakPolarHBondContact CA-O 3.12Å; L64-L85 HydrophobicContact CB-CD1 4.32Å; L64-L100 HydrophobicContact CD2-CD1 4.15Å; L64-L134 HydrophobicContact CD1-CD1 3.78Å; L64-L134 HydrophobicContact CD1-CD2 3.74Å; L64-L134 HydrophobicContact CD1-CG 4.44Å
65T97.1Very high96.5Very high47 Ų4761.4 Ų61.429%0.28830%0.296SS..EExtended strand (participates in β ladder)trans-128.5161.6179.556.80000109.9K84T65-K84 PolarHBondContact N-O 3.06Å; T65-K84 PolarHBondContact O-N 2.67Å; T65-K84 PolarHBondContact OG1-O 2.85Å
66T97.9Very high96.5Very high15 Ų1564.4 Ų64.49%0.09231%0.311CS..EExtended strand (participates in β ladder)trans-126.8151.6176.645.10000110.8T56 I69 V81 A82 V83 L100T56-T66 WeakPolarHBondContact CB-OG1 3.44Å; T56-T66 HydrophobicContact CG2-CG2 4.3Å; T56-T66 PolarHBondContact OG1-OG1 3.25Å; T66-I69 WeakPolarHBondContact O-CG1 3.4Å; T66-V81 HydrophobicContact CG2-CG1 3.97Å; T66-A82 CarbonylContact C-O 3.51Å; T66-A82 WeakPolarHBondContact CA-O 3.4Å; T66-V83 HydrophobicContact CG2-CG2 4.14Å; T66-L100 HydrophobicContact CG2-CD1 3.81Å; T66-L100 HydrophobicContact CG2-CD2 4.03Å
67K97.7Very high96.5Very high168 Ų16869.2 Ų69.273%0.7333%0.333SS*.EExtended strand (participates in β ladder)trans-138.1121.1173-169.2173.3-179.5-179.70110.3V81 A82K67-V81 WeakPolarHBondContact O-CA 3.2Å; K67-A82 PolarHBondContact N-O 3.08Å; K67-A82 PolarHBondContact O-N 2.94Å
68P97.7Very high96.6Very high46 Ų4666.7 Ų66.730%0.29933%0.328SS..SBendcis-72.1154.9-7.333.3-37.6000112.6F54 Y70 I79F54-P68 HydrophobicContact CZ-CG 3.98Å; P68-Y70 WeakPolarHBondContact CB-O 3.25Å; P68-I79 HydrophobicContact CG-CD1 3.85Å
69I97.5Very high96.7Very high77 Ų7768.2 Ų68.240%0.39534%0.335SS..SBendtrans-78.9-36.3174-59.7175.8000111K55 T56 T66K55-I69 CarbonylContact C-O 3.56Å; K55-I69 WeakPolarHBondContact CA-O 3.13Å; T56-I69 PolarHBondContact N-O 3.11Å; T56-I69 WeakPolarHBondContact OG1-CA 3.36Å; T56-I69 PolarHBondContact OG1-O 2.88Å; T56-I69 VanDerWaalsContact OG1-O 3.11Å; T66-I69 WeakPolarHBondContact O-CG1 3.4Å
70Y97.4Very high96.8Very high59 Ų5971.5 Ų71.523%0.23134%0.338CS..EExtended strand (participates in β ladder)trans-126.1146.1-179.5-54.4-90.1000108.4F54 K55 P68 R117 W120F54-Y70 WeakPolarHBondContact O-CA 3.25Å; K55-Y70 HydrophobicContact CB-CD1 3.86Å; K55-Y70 HydrophobicContact CB-CE1 4Å; K55-Y70 HydrophobicContact CD-CD1 4.27Å; K55-Y70 HydrophobicContact CD-CE1 3.54Å; K55-Y70 WeakPolarHBondContact CE-OH 3.13Å; K55-Y70 HydrophobicContact CG-CD1 3.81Å; K55-Y70 HydrophobicContact CG-CE1 3.48Å; K55-Y70 VanDerWaalsContact CG-CE1 3.48Å; P68-Y70 WeakPolarHBondContact CB-O 3.25Å; Y70-R117 HydrophobicContact CD2-CB 4.18Å; Y70-R117 HydrophobicContact CD2-CG 4.42Å; Y70-R117 HydrophobicContact CE2-CB 4.45Å; Y70-R117 HydrophobicContact CE2-CG 4.19Å; Y70-R117 HydrophobicContact CG-CB 4.44Å; Y70-W120 HydrophobicContact CD1-CB 4.05Å; Y70-W120 AromaticContact CD1-CD1 3.5Å; Y70-W120 VanDerWaalsContact CD1-CD1 3.5Å; Y70-W120 AromaticContact CD1-CG 3.82Å; Y70-W120 HydrophobicContact CD1-CG 3.82Å; Y70-W120 HydrophobicContact CE1-CB 3.78Å; Y70-W120 AromaticContact CE1-CG 3.96Å; Y70-W120 HydrophobicContact CE1-CG 3.96Å
71G96.7Very high97Very high6 Ų670.6 Ų70.66%0.06233%0.333CS..EExtended strand (participates in β ladder)trans-163.9173.617300000112.8T53 F54T53-G71 CarbonylContact C-O 3.59Å; T53-G71 WeakPolarHBondContact CA-O 3.15Å; T53-G71 WeakPolarHBondContact CB-O 3.33Å; T53-G71 PolarHBondContact OG1-O 2.97Å; F54-G71 WeakPolarHBondContact CD1-O 3.35Å; F54-G71 PolarHBondContact N-O 3.17Å; F54-G71 PolarHBondContact O-N 2.68Å
72I96.2Very high97.2Very high35 Ų3568.5 Ų68.518%0.17932%0.321CS..EExtended strand (participates in β ladder)trans-119.2135.6174.2-66.4172000106.5L51 V52 I107 P116 L119L51-I72 HydrophobicContact CD1-CG2 3.46Å; L51-I72 VanDerWaalsContact CD1-CG2 3.46Å; L51-I72 HydrophobicContact CD2-CG2 4.2Å; L51-I72 HydrophobicContact CG-CG2 3.82Å; V52-I72 CarbonylContact O-C 3.55Å; V52-I72 WeakPolarHBondContact O-CA 3.47Å; I72-I107 HydrophobicContact CB-CD1 4.14Å; I72-I107 HydrophobicContact CD1-CD1 3.62Å; I72-I107 HydrophobicContact CG1-CD1 3.52Å; I72-I107 HydrophobicContact CG2-CD1 3.62Å; I72-P116 HydrophobicContact CD1-CG 4.08Å; I72-P116 HydrophobicContact CG1-CB 4.38Å; I72-P116 HydrophobicContact CG1-CG 3.96Å; I72-L119 HydrophobicContact CD1-CD1 4.12Å; I72-L119 HydrophobicContact CG1-CD1 4.45Å
73I97.2Very high97.4Very high3 Ų359.9 Ų59.92%0.01529%0.289CS..EExtended strand (participates in β ladder)trans-119.3113.5179.6-45.3176.6000106.9I44 N46 V52 F54 Q77 I79I44-I73 HydrophobicContact CB-CD1 3.97Å; I44-I73 HydrophobicContact CG2-CD1 3.35Å; N46-I73 HydrophobicContact CB-CB 4Å; N46-I73 HydrophobicContact CB-CG2 3.47Å; N46-I73 VanDerWaalsContact CB-CG2 3.47Å; N46-I73 PolarHBondContact ND2-O 2.89Å; V52-I73 PolarHBondContact N-O 2.8Å; V52-I73 PolarHBondContact O-N 2.79Å; F54-I73 HydrophobicContact CD1-CD1 3.74Å; F54-I73 HydrophobicContact CD1-CG1 3.78Å; F54-I73 HydrophobicContact CE1-CD1 4.16Å; F54-I73 HydrophobicContact CE1-CG1 4Å; I73-Q77 HydrophobicContact CG2-CB 4.3Å; I73-Q77 WeakPolarHBondContact CG2-O 3.48Å; I73-I79 HydrophobicContact CD1-CG2 3.74Å; I73-I79 HydrophobicContact CG1-CG2 3.91Å
74F96.4Very high97.5Very high112 Ų11260.8 Ų60.849%0.49129%0.294SS..  trans-65159.3176.2-70.6-91.3000111.3N46 L51 Q76 Q77N46-F74 PolarHBondContact ND2-O 3.14Å; L51-F74 HydrophobicContact CD1-CB 4.32Å; L51-F74 HydrophobicContact CD1-CD1 3.61Å; L51-F74 HydrophobicContact CD1-CE1 3.98Å; L51-F74 HydrophobicContact CD1-CG 3.92Å; F74-Q76 PolarHBondContact O-N 2.95Å; F74-Q77 HydrophobicContact CB-CB 4.34Å; F74-Q77 HydrophobicContact CB-CG 4.02Å; F74-Q77 WeakPolarHBondContact O-CB 3.42Å; F74-Q77 PolarHBondContact O-N 3.23Å
75P97.6Very high97.5Very high48 Ų4860.7 Ų60.731%0.31229%0.293SS..THydrogen-bonded Turntrans-47.6136.1171.1-32.239.1000112.8T48 Q77T48-P75 VanDerWaalsContact O-CA 3.27Å; T48-P75 WeakPolarHBondContact O-CA 3.2Å; T48-P75 WeakPolarHBondContact O-CB 3.33Å; P75-Q77 PolarHBondContact O-N 3.13Å; P75-Q77 VanDerWaalsContact O-N 3.14Å
76Q98.1Very high97.5Very high122 Ų12264.7 Ų64.757%0.5730%0.303SS*.THydrogen-bonded Turntrans57.423178.8-52.1-57.5-26.800115N46 P47 T48 L49 F74N46-Q76 WeakPolarHBondContact O-CA 3.15Å; N46-Q76 PolarHBondContact O-N 3.24Å; P47-Q76 VanDerWaalsContact C-NE2 3.32Å; P47-Q76 PolarHBondContact O-NE2 3.01Å; P47-Q76 PolarHBondContact O-OE1 2.77Å; T48-Q76 PolarHBondContact O-N 3.17Å; T48-Q76 PolarHBondContact O-NE2 3.06Å; L49-Q76 HydrophobicContact CD2-CG 4.47Å; F74-Q76 PolarHBondContact O-N 2.95Å
77Q98.2Very high97.3Very high104 Ų10469.9 Ų69.949%0.48633%0.325SS..EExtended strand (participates in β ladder)trans-114169.7178.2-66.2-166.7-4.100112.5N46 I73 F74 P75N46-Q77 PolarHBondContact N-O 3.29Å; N46-Q77 PolarHBondContact O-N 3.42Å; I73-Q77 HydrophobicContact CG2-CB 4.3Å; I73-Q77 WeakPolarHBondContact CG2-O 3.48Å; F74-Q77 HydrophobicContact CB-CB 4.34Å; F74-Q77 HydrophobicContact CB-CG 4.02Å; F74-Q77 WeakPolarHBondContact O-CB 3.42Å; F74-Q77 PolarHBondContact O-N 3.23Å; P75-Q77 PolarHBondContact O-N 3.13Å; P75-Q77 VanDerWaalsContact O-N 3.14Å
78H98.1Very high97.2Very high108 Ų10862.3 Ų62.350%0.529%0.292SS..EExtended strand (participates in β ladder)trans-134.4161.5173.967.5-87.2000110.6I43 I44 K45I43-H78 HydrophobicContact CG2-CB 4.18Å; I44-H78 CarbonylContact O-C 3.52Å; I44-H78 WeakPolarHBondContact O-CA 3.31Å; I44-H78 WeakPolarHBondContact O-CB 3.49Å; K45-H78 HydrophobicContact CB-CB 4.28Å; K45-H78 HydrophobicContact CG-CB 3.86Å
79I98.2Very high96.8Very high42 Ų4264.1 Ų64.122%0.21530%0.3CS..EExtended strand (participates in β ladder)trans-133.5142.1173.6-169.5164.8000109.9I44 F54 P68 I73 V81I44-I79 HydrophobicContact CB-CG2 3.9Å; I44-I79 HydrophobicContact CD1-CG2 4.47Å; I44-I79 PolarHBondContact N-O 3.44Å; I44-I79 PolarHBondContact O-N 3.26Å; F54-I79 HydrophobicContact CD1-CG2 4.48Å; F54-I79 HydrophobicContact CE1-CD1 4.02Å; F54-I79 HydrophobicContact CE1-CG2 3.69Å; F54-I79 HydrophobicContact CZ-CD1 4.07Å; F54-I79 HydrophobicContact CZ-CG2 3.96Å; P68-I79 HydrophobicContact CG-CD1 3.85Å; I73-I79 HydrophobicContact CD1-CG2 3.74Å; I73-I79 HydrophobicContact CG1-CG2 3.91Å; I79-V81 HydrophobicContact CG2-CG2 4.45Å
80R98.2Very high96.3Very high148 Ų14863.9 Ų63.956%0.55831%0.309SS*.EExtended strand (participates in β ladder)trans-92.2130.6172.2-68.7161.9173.2-121.611.5109E41 L42 I43E41-R80 HydrophobicContact CG-CB 4.39Å; E41-R80 HydrophobicContact CG-CG 4.49Å; E41-R80 IonicContact OE1-NH1 3.17Å; E41-R80 PolarHBondContact OE1-NH1 2.97Å; E41-R80 WeakPolarHBondContact OE2-CB 3.17Å; E41-R80 WeakPolarHBondContact OE2-CD 3.12Å; E41-R80 WeakPolarHBondContact OE2-CG 3.45Å; E41-R80 IonicContact OE2-CZ 3.32Å; E41-R80 IonicContact OE2-NE 2.84Å; E41-R80 IonicContact OE2-NH1 3.61Å; E41-R80 PolarHBondContact OE2-NH1 3.45Å; L42-R80 CarbonylContact O-C 3.24Å; L42-R80 WeakPolarHBondContact O-CA 3.42Å; I43-R80 HydrophobicContact CG1-CG 4.39Å
81V98.4Very high95.8Very high0 Ų068.2 Ų68.20%033%0.331CS..EExtended strand (participates in β ladder)trans-119.7116.5178.2178.70000107.7L42 I44 F54 T56 T66 K67 I79 V83L42-V81 HydrophobicContact CB-CB 4.29Å; L42-V81 PolarHBondContact N-O 3.14Å; L42-V81 PolarHBondContact O-N 3.19Å; I44-V81 HydrophobicContact CD1-CG2 3.68Å; I44-V81 HydrophobicContact CG1-CG2 4.3Å; F54-V81 HydrophobicContact CE2-CG2 3.96Å; F54-V81 HydrophobicContact CZ-CG2 4.02Å; T56-V81 HydrophobicContact CG2-CG1 4.39Å; T66-V81 HydrophobicContact CG2-CG1 3.97Å; K67-V81 WeakPolarHBondContact O-CA 3.2Å; I79-V81 HydrophobicContact CG2-CG2 4.45Å; V81-V83 PolarHBondContact O-N 2.81Å
82A98Very high95.5Very high39 Ų3969.1 Ų69.132%0.32233%0.333SS..EExtended strand (participates in β ladder)trans-74123.9172.500000109.1T39 T66 K67T39-A82 HydrophobicContact CG2-CB 4.04Å; T66-A82 CarbonylContact C-O 3.51Å; T66-A82 WeakPolarHBondContact CA-O 3.4Å; K67-A82 PolarHBondContact N-O 3.08Å; K67-A82 PolarHBondContact O-N 2.94Å
83V97.8Very high95.2Very high0 Ų077.7 Ų77.70%036%0.363CS..EExtended strand (participates in β ladder)trans-99.8112.1173.5-1760000107.6V28 T39 A40 L42 L64 T66 V81 L100V28-V83 HydrophobicContact CG1-CG1 4.46Å; T39-V83 CarbonylContact C-O 3.55Å; T39-V83 VanDerWaalsContact CA-O 3.27Å; T39-V83 WeakPolarHBondContact CA-O 3.16Å; A40-V83 HydrophobicContact CB-CB 4.43Å; A40-V83 PolarHBondContact N-O 2.84Å; A40-V83 PolarHBondContact O-N 2.76Å; L42-V83 HydrophobicContact CB-CG2 4Å; L64-V83 HydrophobicContact CD1-CG1 3.87Å; L64-V83 HydrophobicContact CD2-CG1 3.89Å; L64-V83 HydrophobicContact CG-CG1 4Å; T66-V83 HydrophobicContact CG2-CG2 4.14Å; V81-V83 PolarHBondContact O-N 2.81Å; V83-L100 HydrophobicContact CG1-CD2 4.09Å; V83-L100 HydrophobicContact CG2-CD2 3.67Å
84K97.3Very high94.6Very high95 Ų9581.6 Ų81.641%0.41338%0.384SS..EExtended strand (participates in β ladder)trans-116115.6-172.6-176.6176.7-176.7172.90111.2A37 R38 L64 T65A37-K84 HydrophobicContact CB-CD 4.45Å; A37-K84 HydrophobicContact CB-CG 4.29Å; R38-K84 CarbonylContact O-C 3.54Å; R38-K84 WeakPolarHBondContact O-CA 3.15Å; L64-K84 WeakPolarHBondContact CA-O 3.12Å; T65-K84 PolarHBondContact N-O 3.06Å; T65-K84 PolarHBondContact O-N 2.67Å; T65-K84 PolarHBondContact OG1-O 2.85Å
85L96.7Very high94.2Very high0 Ų083.1 Ų83.10%039%0.386CS..EExtended strand (participates in β ladder)trans-88126.3165.1-173.666.9000108.9I30 P32 A37 R38 I60 Y63 L64 F92 Y136I30-L85 HydrophobicContact CD1-CB 3.38Å; I30-L85 HydrophobicContact CD1-CD2 4.28Å; I30-L85 HydrophobicContact CD1-CG 4.47Å; I30-L85 HydrophobicContact CG1-CB 4.05Å; I30-L85 HydrophobicContact CG1-CD2 4.03Å; I30-L85 HydrophobicContact CG2-CD2 4.06Å; P32-L85 HydrophobicContact CG-CD2 4.48Å; A37-L85 CarbonylContact C-O 3.5Å; A37-L85 VanDerWaalsContact CA-O 3.29Å; A37-L85 WeakPolarHBondContact CA-O 3.34Å; A37-L85 WeakPolarHBondContact CB-O 3.33Å; R38-L85 PolarHBondContact N-O 2.72Å; R38-L85 PolarHBondContact O-N 3.27Å; I60-L85 HydrophobicContact CD1-CD1 4.18Å; Y63-L85 CarbonylContact O-C 3.53Å; Y63-L85 WeakPolarHBondContact O-CA 3.38Å; L64-L85 HydrophobicContact CB-CD1 4.32Å; L85-F92 HydrophobicContact CD1-CZ 4.38Å; L85-Y136 HydrophobicContact CD2-CE1 4.37Å
86R96Very high93.6Very high132 Ų13289.2 Ų89.250%0.49842%0.416SS..PPolyproline II helixtrans-66.7164.7174.6-70.6175.3175.4-179.7-8.4110.5R62 Y63 V88R62-R86 WeakPolarHBondContact O-CD 3.33Å; R62-R86 PolarHBondContact O-NH1 2.76Å; Y63-R86 WeakPolarHBondContact O-CG 3.18Å; Y63-R86 PolarHBondContact O-N 3.21Å; R86-V88 PolarHBondContact O-N 3.42Å
87K94.8Very high93.2Very high124 Ų12487.1 Ų87.154%0.53941%0.409SS..PPolyproline II helixtrans-55.9135.3167.8-55.9-176.5-165.2-161.30109.2C33 D34 Y35 E36C33-K87 CarbonylContact O-C 3.52Å; C33-K87 VanDerWaalsContact O-CA 3.26Å; C33-K87 WeakPolarHBondContact O-CA 3.44Å; D34-K87 WeakPolarHBondContact O-CD 3.49Å; Y35-K87 WeakPolarHBondContact O-CD 3.35Å; Y35-K87 WeakPolarHBondContact O-CE 3.41Å; Y35-K87 PolarHBondContact O-NZ 3.33Å; E36-K87 VanDerWaalsContact C-CG 3.45Å
88V93.8Very high92.9Very high9 Ų982.5 Ų82.56%0.05539%0.387CS..  trans-138149.1178-64.50000109.2P32 C33 D34 Y63 R86 F92 Y139P32-V88 HydrophobicContact CB-CG2 3.68Å; C33-V88 CarbonylContact C-O 3.56Å; C33-V88 VanDerWaalsContact C-O 3.24Å; C33-V88 PolarHBondContact O-N 3.06Å; C33-V88 VanDerWaalsContact O-O 3.1Å; D34-V88 WeakPolarHBondContact CA-O 3.35Å; D34-V88 PolarHBondContact N-O 2.61Å; Y63-V88 HydrophobicContact CD1-CG1 3.47Å; Y63-V88 VanDerWaalsContact CD1-CG1 3.47Å; Y63-V88 HydrophobicContact CE1-CG1 3.95Å; Y63-V88 HydrophobicContact CG-CG1 4.22Å; R86-V88 PolarHBondContact O-N 3.42Å; V88-F92 HydrophobicContact CB-CB 3.81Å; V88-F92 HydrophobicContact CB-CD2 3.91Å; V88-F92 HydrophobicContact CB-CG 3.91Å; V88-F92 HydrophobicContact CG1-CD2 3.65Å; V88-F92 HydrophobicContact CG1-CE2 4.11Å; V88-F92 HydrophobicContact CG1-CG 4.14Å; V88-F92 HydrophobicContact CG2-CB 3.72Å; V88-F92 HydrophobicContact CG2-CD1 4.11Å; V88-F92 HydrophobicContact CG2-CD2 4.11Å; V88-F92 HydrophobicContact CG2-CG 3.7Å; V88-Y139 WeakPolarHBondContact O-CE2 3.39Å
89D90.8Very high92.7Very high84 Ų8480 Ų8045%0.44938%0.376SS..  trans-83.7177.9177.168.4-6.1000111.2H91 F92 Y139D89-H91 PolarHBondContact O-N 3.22Å; D89-H91 WeakPolarHBondContact OD1-CB 3.44Å; D89-H91 PolarHBondContact OD1-N 2.82Å; D89-H91 IonicContact OD1-ND1 3.58Å; D89-H91 IonicContact OD2-CG 3.63Å; D89-H91 IonicContact OD2-ND1 2.84Å; D89-H91 PolarHBondContact OD2-ND1 3.33Å; D89-F92 WeakPolarHBondContact O-CB 3.39Å; D89-F92 PolarHBondContact O-N 3.22Å; D89-F92 PolarHBondContact OD1-N 2.94Å; D89-Y139 VanDerWaalsContact C-CE2 3.4Å; D89-Y139 WeakPolarHBondContact O-CE2 3.29Å
90A86.1Confident92.7Very high72 Ų7278 Ų7860%0.59537%0.366SS*.THydrogen-bonded Turntrans-63-10.9178.400000113.6F92 Y139A90-F92 VanDerWaalsContact C-N 3.33Å; A90-Y139 HydrophobicContact CB-CE1 4.03Å; A90-Y139 PolarHBondContact N-OH 3.07Å
91H87.3Confident92.7Very high149 Ų14971.4 Ų71.469%0.6934%0.342SS*.THydrogen-bonded Turntrans-90.63.7177.1-50.4104000112.9D89 R93D89-H91 PolarHBondContact O-N 3.22Å; D89-H91 WeakPolarHBondContact OD1-CB 3.44Å; D89-H91 PolarHBondContact OD1-N 2.82Å; D89-H91 IonicContact OD1-ND1 3.58Å; D89-H91 IonicContact OD2-CG 3.63Å; D89-H91 IonicContact OD2-ND1 2.84Å; D89-H91 PolarHBondContact OD2-ND1 3.33Å; H91-R93 PolarHBondContact O-N 2.88Å
92F90.5Very high92.7Very high26 Ų2671.4 Ų71.411%0.11434%0.342CS..  trans-57.3112.4173.7-176.8-111.1000110.8P32 I60 Y63 L85 V88 D89 A90 I94 Y136P32-F92 HydrophobicContact CB-CD1 4.24Å; P32-F92 HydrophobicContact CG-CD1 4.04Å; P32-F92 HydrophobicContact CG-CE1 4.26Å; I60-F92 HydrophobicContact CD1-CZ 4.15Å; Y63-F92 HydrophobicContact CD1-CD2 4.49Å; Y63-F92 HydrophobicContact CD1-CE2 4.34Å; Y63-F92 HydrophobicContact CD2-CD2 4.49Å; Y63-F92 AromaticContact CD2-CE2 3.84Å; Y63-F92 HydrophobicContact CD2-CE2 3.84Å; Y63-F92 HydrophobicContact CE2-CE2 4.28Å; Y63-F92 HydrophobicContact CG-CD2 4.44Å; Y63-F92 AromaticContact CG-CE2 3.87Å; Y63-F92 HydrophobicContact CG-CE2 3.87Å; L85-F92 HydrophobicContact CD1-CZ 4.38Å; V88-F92 HydrophobicContact CB-CB 3.81Å; V88-F92 HydrophobicContact CB-CD2 3.91Å; V88-F92 HydrophobicContact CB-CG 3.91Å; V88-F92 HydrophobicContact CG1-CD2 3.65Å; V88-F92 HydrophobicContact CG1-CE2 4.11Å; V88-F92 HydrophobicContact CG1-CG 4.14Å; V88-F92 HydrophobicContact CG2-CB 3.72Å; V88-F92 HydrophobicContact CG2-CD1 4.11Å; V88-F92 HydrophobicContact CG2-CD2 4.11Å; V88-F92 HydrophobicContact CG2-CG 3.7Å; D89-F92 WeakPolarHBondContact O-CB 3.39Å; D89-F92 PolarHBondContact O-N 3.22Å; D89-F92 PolarHBondContact OD1-N 2.94Å; A90-F92 VanDerWaalsContact C-N 3.33Å; F92-I94 HydrophobicContact CD1-CG1 3.88Å; F92-I94 HydrophobicContact CE1-CG1 3.77Å; F92-I94 PolarHBondContact O-N 2.79Å; F92-Y136 HydrophobicContact CE1-CD1 4.28Å; F92-Y136 AromaticContact CE1-CE1 3.88Å; F92-Y136 HydrophobicContact CE1-CE1 3.88Å; F92-Y136 HydrophobicContact CZ-CE1 4.23Å
93R88.9Confident92.6Very high214 Ų21472.3 Ų72.381%0.80834%0.337SS*.  trans-84.6104.9178.6-64.4-173.9-178-178.1-0.9109.5H91H91-R93 PolarHBondContact O-N 2.88Å
94I86.4Confident92.6Very high86 Ų8672.3 Ų72.344%0.44134%0.337SS..  trans-68133.8166.5-67160.5000108.2P32 F92 Y136P32-I94 HydrophobicContact CG-CD1 4.41Å; F92-I94 HydrophobicContact CD1-CG1 3.88Å; F92-I94 HydrophobicContact CE1-CG1 3.77Å; F92-I94 PolarHBondContact O-N 2.79Å; I94-Y136 HydrophobicContact CB-CD2 4.15Å; I94-Y136 HydrophobicContact CB-CE2 4.47Å; I94-Y136 HydrophobicContact CD1-CD2 4.32Å; I94-Y136 HydrophobicContact CD1-CG 3.92Å; I94-Y136 HydrophobicContact CG1-CD1 4.29Å; I94-Y136 HydrophobicContact CG1-CD2 3.86Å; I94-Y136 HydrophobicContact CG1-CE2 4.32Å; I94-Y136 HydrophobicContact CG1-CG 3.79Å; I94-Y136 HydrophobicContact CG2-CD2 3.3Å; I94-Y136 HydrophobicContact CG2-CE2 3.73Å; I94-Y136 HydrophobicContact CG2-CG 4.05Å
95R86.8Confident92.6Very high143 Ų14367.8 Ų67.854%0.5432%0.318SS..  trans-121.2144175.6-57.3167.554.6147-1.4109.8D97 D98R95-D97 WeakPolarHBondContact CB-OD1 3.49Å; R95-D97 IonicContact CZ-OD1 3.77Å; R95-D97 IonicContact CZ-OD2 3.39Å; R95-D97 IonicContact NE-OD1 3.95Å; R95-D97 PolarHBondContact NE-OD1 2.88Å; R95-D97 IonicContact NE-OD2 2.76Å; R95-D97 IonicContact NH2-OD1 2.94Å; R95-D97 PolarHBondContact NH2-OD1 2.84Å; R95-D97 IonicContact NH2-OD2 3.21Å; R95-D97 PolarHBondContact NH2-OD2 3.19Å; R95-D97 PolarHBondContact O-N 2.87Å; R95-D98 WeakPolarHBondContact O-CB 3.39Å; R95-D98 PolarHBondContact O-N 3.46Å; R95-D98 VanDerWaalsContact O-N 3.14Å
96D84.6Confident92.6Very high176 Ų17669 Ų6994%0.94133%0.325SS*.THydrogen-bonded Turntrans-67-18.5178.4-59.1-25.8000112.8
97D89.3Confident92.4Very high79 Ų7963.6 Ų63.642%0.42231%0.305SS..THydrogen-bonded Turntrans-94.914.2176.769.8-26000113.5R95 E99R95-D97 WeakPolarHBondContact CB-OD1 3.49Å; R95-D97 IonicContact CZ-OD1 3.77Å; R95-D97 IonicContact CZ-OD2 3.39Å; R95-D97 IonicContact NE-OD1 3.95Å; R95-D97 PolarHBondContact NE-OD1 2.88Å; R95-D97 IonicContact NE-OD2 2.76Å; R95-D97 IonicContact NH2-OD1 2.94Å; R95-D97 PolarHBondContact NH2-OD1 2.84Å; R95-D97 IonicContact NH2-OD2 3.21Å; R95-D97 PolarHBondContact NH2-OD2 3.19Å; R95-D97 PolarHBondContact O-N 2.87Å; D97-E99 PolarHBondContact O-N 2.57Å
98D93.2Very high92.1Very high6 Ų660.4 Ų60.43%0.03230%0.297CS..  trans-72.6116.5175.1-81-11.3000111.7T59 I60 R95 L134 Y136T59-D98 WeakPolarHBondContact OG1-CA 3.46Å; I60-D98 WeakPolarHBondContact CG2-OD1 3.27Å; R95-D98 WeakPolarHBondContact O-CB 3.39Å; R95-D98 PolarHBondContact O-N 3.46Å; R95-D98 VanDerWaalsContact O-N 3.14Å; D98-L134 HydrophobicContact CB-CD1 4.17Å; D98-Y136 HydrophobicContact CB-CE2 3.99Å; D98-Y136 PolarHBondContact OD2-OH 3.14Å
99E94.3Very high91.8Very high55 Ų5566.6 Ų66.626%0.25734%0.335SS..EExtended strand (participates in β ladder)trans-134.4150.8-175.7-66.7-175.6-173.200112.7S58 T59 D97 R129 T131S58-E99 VanDerWaalsContact CA-O 3.3Å; S58-E99 WeakPolarHBondContact CA-O 3.12Å; S58-E99 PolarHBondContact OG-O 3.07Å; T59-E99 HydrophobicContact CG2-CB 4.24Å; T59-E99 PolarHBondContact N-O 3.31Å; T59-E99 VanDerWaalsContact N-O 3.14Å; T59-E99 PolarHBondContact OG1-N 3.42Å; D97-E99 PolarHBondContact O-N 2.57Å; E99-R129 IonicContact OE1-NH2 3.93Å; E99-R129 IonicContact OE2-CZ 3.8Å; E99-R129 IonicContact OE2-NH2 2.67Å; E99-R129 PolarHBondContact OE2-NH2 3.04Å; E99-T131 HydrophobicContact CB-CG2 4.12Å; E99-T131 VanDerWaalsContact CD-CG2 3.47Å; E99-T131 HydrophobicContact CG-CG2 3.85Å; E99-T131 VanDerWaalsContact OE2-CG2 3.25Å; E99-T131 WeakPolarHBondContact OE2-CG2 3.34Å; E99-T131 PolarHBondContact OE2-OG1 3.44Å
100L97.3Very high91.7Very high1 Ų165 Ų651%0.00534%0.339CS..EExtended strand (participates in β ladder)trans-108.5116.6160.917465.8000109.4L42 L64 T66 V83 V132 L134L42-L100 HydrophobicContact CD2-CD2 4.33Å; L64-L100 HydrophobicContact CD2-CD1 4.15Å; T66-L100 HydrophobicContact CG2-CD1 3.81Å; T66-L100 HydrophobicContact CG2-CD2 4.03Å; V83-L100 HydrophobicContact CG1-CD2 4.09Å; V83-L100 HydrophobicContact CG2-CD2 3.67Å; L100-V132 HydrophobicContact CB-CB 4.17Å; L100-V132 HydrophobicContact CD2-CB 4.47Å; L100-V132 HydrophobicContact CG-CB 4.46Å; L100-V132 PolarHBondContact N-O 2.84Å; L100-V132 WeakPolarHBondContact O-CA 3.28Å; L100-V132 WeakPolarHBondContact O-CB 3.25Å; L100-V132 PolarHBondContact O-N 2.87Å; L100-L134 HydrophobicContact CB-CD2 4.31Å
101C97.5Very high91.9Very high9 Ų965.2 Ų65.26%0.06133%0.327CS..EExtended strand (participates in β ladder)trans-97.9135.3176.9-65.50000111.2T56 R57 Y103 R129T56-C101 CarbonylContact C-O 3.6Å; T56-C101 VanDerWaalsContact CA-O 3.27Å; T56-C101 WeakPolarHBondContact CA-O 3.45Å; R57-C101 PolarHBondContact N-O 3.17Å; R57-C101 PolarHBondContact O-N 2.92Å; C101-Y103 HydrophobicContact CB-CD2 4.36Å; C101-Y103 HydrophobicContact CB-CE2 3.71Å; C101-R129 HydrophobicContact CB-CG 4.24Å; C101-R129 PolarHBondContact SG-NE 2.84Å
102V98.2Very high91.9Very high0 Ų062.3 Ų62.30%031%0.313CS..EExtended strand (participates in β ladder)trans-109.7113.7167.2-169.60000108.6V23 L42 I44 F54 T56 F104 R129 K130 V132V23-V102 HydrophobicContact CG1-CG2 4.08Å; V23-V102 HydrophobicContact CG2-CB 4.24Å; V23-V102 HydrophobicContact CG2-CG1 4.39Å; V23-V102 HydrophobicContact CG2-CG2 4.26Å; L42-V102 HydrophobicContact CD2-CG2 3.92Å; I44-V102 HydrophobicContact CD1-CG1 3.81Å; I44-V102 HydrophobicContact CD1-CG2 4.48Å; F54-V102 HydrophobicContact CB-CG1 4.18Å; F54-V102 HydrophobicContact CD2-CG1 4.46Å; T56-V102 HydrophobicContact CG2-CG2 4.42Å; V102-F104 HydrophobicContact CB-CE2 4.12Å; V102-F104 HydrophobicContact CB-CZ 4.17Å; V102-F104 HydrophobicContact CG1-CD1 4.46Å; V102-F104 HydrophobicContact CG1-CD2 4.43Å; V102-F104 HydrophobicContact CG1-CE1 3.78Å; V102-F104 HydrophobicContact CG1-CE2 3.71Å; V102-F104 HydrophobicContact CG1-CZ 3.35Å; V102-R129 WeakPolarHBondContact O-CA 3.49Å; V102-K130 PolarHBondContact N-O 3.3Å; V102-K130 PolarHBondContact O-N 2.95Å; V102-V132 HydrophobicContact CG2-CG2 4.36Å
103Y97.8Very high91.8Very high58 Ų5872.8 Ų72.823%0.22735%0.352CS..EExtended strand (participates in β ladder)trans-92.2141.1173.8-62-92.5000109.6F54 K55 R57 C101 W120 I128 R129F54-Y103 CarbonylContact C-O 3.53Å; F54-Y103 WeakPolarHBondContact CA-O 3.5Å; F54-Y103 WeakPolarHBondContact CB-O 3.36Å; K55-Y103 PolarHBondContact N-O 2.85Å; K55-Y103 PolarHBondContact O-N 2.92Å; R57-Y103 HydrophobicContact CB-CE2 3.91Å; C101-Y103 HydrophobicContact CB-CD2 4.36Å; C101-Y103 HydrophobicContact CB-CE2 3.71Å; Y103-W120 VanDerWaalsContact CB-CH2 3.48Å; Y103-I128 CarbonylContact C-O 3.6Å; Y103-I128 WeakPolarHBondContact CA-O 3.43Å; Y103-R129 HydrophobicContact CD1-CB 4.03Å; Y103-R129 HydrophobicContact CE1-CB 4.01Å; Y103-R129 HydrophobicContact CE1-CG 4.25Å
104F97.8Very high91.8Very high0 Ų067.5 Ų67.50%033%0.333CS..EExtended strand (participates in β ladder)trans-124.2150.5177.5-62.8-74.1000111.5L18 L21 V23 I44 V52 T53 F54 V102 R127 I128 K130L18-F104 HydrophobicContact CD2-CB 4.03Å; L21-F104 HydrophobicContact CB-CD2 4.46Å; L21-F104 HydrophobicContact CB-CE1 4.35Å; L21-F104 HydrophobicContact CB-CE2 4.34Å; L21-F104 HydrophobicContact CB-CZ 4.26Å; L21-F104 HydrophobicContact CD1-CB 3.54Å; L21-F104 HydrophobicContact CD1-CD1 3.42Å; L21-F104 VanDerWaalsContact CD1-CD1 3.42Å; L21-F104 HydrophobicContact CD1-CD2 4.04Å; L21-F104 HydrophobicContact CD1-CE1 4.02Å; L21-F104 HydrophobicContact CD1-CG 3.39Å; V23-F104 HydrophobicContact CG2-CE2 3.76Å; V23-F104 HydrophobicContact CG2-CZ 3.53Å; I44-F104 HydrophobicContact CG2-CE1 3.47Å; I44-F104 VanDerWaalsContact CG2-CE1 3.47Å; I44-F104 HydrophobicContact CG2-CZ 3.59Å; V52-F104 HydrophobicContact CG1-CB 4.42Å; V52-F104 HydrophobicContact CG1-CD1 4.01Å; T53-F104 WeakPolarHBondContact O-CA 3.27Å; F54-F104 HydrophobicContact CB-CD1 3.78Å; F54-F104 HydrophobicContact CB-CE1 3.81Å; V102-F104 HydrophobicContact CB-CE2 4.12Å; V102-F104 HydrophobicContact CB-CZ 4.17Å; V102-F104 HydrophobicContact CG1-CD1 4.46Å; V102-F104 HydrophobicContact CG1-CD2 4.43Å; V102-F104 HydrophobicContact CG1-CE1 3.78Å; V102-F104 HydrophobicContact CG1-CE2 3.71Å; V102-F104 HydrophobicContact CG1-CZ 3.35Å; F104-R127 VanDerWaalsContact O-CA 3.22Å; F104-R127 WeakPolarHBondContact O-CA 3.38Å; F104-I128 HydrophobicContact CB-CG1 3.92Å; F104-I128 HydrophobicContact CD2-CD1 4.27Å; F104-I128 HydrophobicContact CD2-CG1 4.09Å; F104-I128 HydrophobicContact CG-CG1 4.49Å; F104-I128 PolarHBondContact N-O 2.84Å; F104-I128 PolarHBondContact O-N 2.87Å; F104-I128 VanDerWaalsContact O-N 3.17Å; F104-K130 HydrophobicContact CD2-CG 4.33Å; F104-K130 HydrophobicContact CE2-CB 4.22Å; F104-K130 HydrophobicContact CE2-CD 4.08Å; F104-K130 HydrophobicContact CE2-CG 3.94Å
105S96.8Very high92.1Very high1 Ų167.9 Ų67.91%0.00734%0.336CS..EExtended strand (participates in β ladder)trans-154.2153.8168.1-165.10000110.5V52 T53 V126V52-S105 WeakPolarHBondContact CG1-O 3.45Å; T53-S105 PolarHBondContact N-O 2.73Å; T53-S105 PolarHBondContact O-N 3.44Å; S105-V126 WeakPolarHBondContact CB-O 3.3Å; S105-V126 PolarHBondContact OG-O 2.74Å
106L95.8Very high92.4Very high26 Ų2662.7 Ų62.714%0.13632%0.32CS..EExtended strand (participates in β ladder)trans-73.4142.5171-59.9-175000109.2Q14 I17 L18 K50 V52 P108Q14-L106 HydrophobicContact CB-CD1 4.03Å; Q14-L106 HydrophobicContact CG-CD1 3.71Å; I17-L106 HydrophobicContact CD1-CD1 4.33Å; I17-L106 HydrophobicContact CG2-CD2 3.83Å; L18-L106 HydrophobicContact CD2-CD2 3.71Å; L18-L106 HydrophobicContact CD2-CG 4.04Å; L18-L106 HydrophobicContact CG-CD2 4.26Å; L18-L106 HydrophobicContact CG-CG 4.29Å; K50-L106 HydrophobicContact CB-CD2 4.05Å; V52-L106 HydrophobicContact CG2-CD2 3.89Å; L106-P108 WeakPolarHBondContact O-CD 3.11Å
107I93.2Very high92.9Very high18 Ų1861.6 Ų61.69%0.09230%0.303CS..PPolyproline II helixtrans-78.1126.2174.4-56.6-168000108.7L51 T53 I72 K111 L119L51-I107 HydrophobicContact CD2-CB 4.31Å; L51-I107 HydrophobicContact CD2-CD1 3.76Å; L51-I107 HydrophobicContact CD2-CG1 4.43Å; L51-I107 HydrophobicContact CG-CB 4.41Å; L51-I107 HydrophobicContact CG-CD1 3.71Å; L51-I107 HydrophobicContact CG-CG1 4.22Å; L51-I107 PolarHBondContact O-N 3.14Å; L51-I107 VanDerWaalsContact O-N 3.14Å; T53-I107 HydrophobicContact CG2-CG1 4.18Å; I72-I107 HydrophobicContact CB-CD1 4.14Å; I72-I107 HydrophobicContact CD1-CD1 3.62Å; I72-I107 HydrophobicContact CG1-CD1 3.52Å; I72-I107 HydrophobicContact CG2-CD1 3.62Å; I107-K111 HydrophobicContact CG2-CB 3.96Å; I107-L119 HydrophobicContact CD1-CD1 4.03Å; I107-L119 HydrophobicContact CG1-CD1 4.37Å; I107-L119 HydrophobicContact CG2-CD1 4.42Å
108P88.3Confident93Very high56 Ų5662.4 Ų62.436%0.36431%0.307SS..PPolyproline II helixtrans-59.9144.6173.9-22.333.2000111.4L106 G110 K111L106-P108 WeakPolarHBondContact O-CD 3.11Å; P108-G110 PolarHBondContact O-N 3.02Å; P108-K111 HydrophobicContact CB-CG 4.19Å; P108-K111 WeakPolarHBondContact O-CB 3.33Å; P108-K111 PolarHBondContact O-N 3.45Å; P108-K111 VanDerWaalsContact O-N 3.07Å
109T87Confident93Very high139 Ų13962.2 Ų62.285%0.85331%0.306SS*.THydrogen-bonded Turntrans-54.2133174.7-540000111E112T109-E112 WeakPolarHBondContact CA-OE1 3.26Å
110G88.7Confident92.9Very high52 Ų5260.6 Ų60.654%0.53630%0.297SS..THydrogen-bonded Turntrans85.72.7-177.300000114.8P108 E112P108-G110 PolarHBondContact O-N 3.02Å; G110-E112 WeakPolarHBondContact CA-OE2 3.22Å; G110-E112 VanDerWaalsContact N-CD 3.32Å; G110-E112 PolarHBondContact N-OE1 2.89Å; G110-E112 PolarHBondContact N-OE2 2.75Å; G110-E112 VanDerWaalsContact N-OE2 3.08Å
111K89.4Confident92.6Very high76 Ų7666.5 Ų66.533%0.3333%0.328SS..  trans-11413.9177.6-58.3-68.4-175.31730113.3I107 P108 R113 Y114 L119I107-K111 HydrophobicContact CG2-CB 3.96Å; P108-K111 HydrophobicContact CB-CG 4.19Å; P108-K111 WeakPolarHBondContact O-CB 3.33Å; P108-K111 PolarHBondContact O-N 3.45Å; P108-K111 VanDerWaalsContact O-N 3.07Å; K111-R113 PolarHBondContact O-N 2.86Å; K111-Y114 HydrophobicContact CB-CD2 4.18Å; K111-Y114 HydrophobicContact CB-CG 4.33Å; K111-Y114 HydrophobicContact CD-CD1 3.98Å; K111-Y114 HydrophobicContact CD-CD2 3.67Å; K111-Y114 HydrophobicContact CD-CE1 3.75Å; K111-Y114 HydrophobicContact CD-CE2 3.45Å; K111-Y114 VanDerWaalsContact CD-CE2 3.45Å; K111-Y114 HydrophobicContact CD-CG 3.95Å; K111-Y114 VanDerWaalsContact CD-CZ 3.5Å; K111-Y114 PolarHBondContact NZ-OH 2.8Å; K111-Y114 WeakPolarHBondContact O-CB 3.38Å; K111-Y114 PolarHBondContact O-N 2.88Å; K111-Y114 VanDerWaalsContact O-N 3.08Å; K111-L119 HydrophobicContact CB-CD2 3.87Å
112E88Confident92Very high88 Ų8869 Ų6941%0.41135%0.346SS..THydrogen-bonded Turntrans-62.6-27.8-173.8-57.779.7-174.400112.8L51 T109 G110L51-E112 HydrophobicContact CD2-CB 3.76Å; L51-E112 HydrophobicContact CD2-CG 3.76Å; T109-E112 WeakPolarHBondContact CA-OE1 3.26Å; G110-E112 WeakPolarHBondContact CA-OE2 3.22Å; G110-E112 VanDerWaalsContact N-CD 3.32Å; G110-E112 PolarHBondContact N-OE1 2.89Å; G110-E112 PolarHBondContact N-OE2 2.75Å; G110-E112 VanDerWaalsContact N-OE2 3.08Å
113R88.6Confident90.9Very high246 Ų24678.3 Ų78.393%0.92838%0.383SS*.THydrogen-bonded Turntrans-98.34.5179.9-60.8-175.2-179.8-178.60.1113.9K111K111-R113 PolarHBondContact O-N 2.86Å
114Y88.7Confident89.9Confident103 Ų10375.7 Ų75.740%0.40437%0.372SS..SBendtrans-70.5148.4-178.5-90-125.6000111.2K111 P116 L119K111-Y114 HydrophobicContact CB-CD2 4.18Å; K111-Y114 HydrophobicContact CB-CG 4.33Å; K111-Y114 HydrophobicContact CD-CD1 3.98Å; K111-Y114 HydrophobicContact CD-CD2 3.67Å; K111-Y114 HydrophobicContact CD-CE1 3.75Å; K111-Y114 HydrophobicContact CD-CE2 3.45Å; K111-Y114 VanDerWaalsContact CD-CE2 3.45Å; K111-Y114 HydrophobicContact CD-CG 3.95Å; K111-Y114 VanDerWaalsContact CD-CZ 3.5Å; K111-Y114 PolarHBondContact NZ-OH 2.8Å; K111-Y114 WeakPolarHBondContact O-CB 3.38Å; K111-Y114 PolarHBondContact O-N 2.88Å; K111-Y114 VanDerWaalsContact O-N 3.08Å; Y114-P116 WeakPolarHBondContact O-CD 3.29Å; Y114-L119 HydrophobicContact CD1-CD2 4.38Å; Y114-L119 HydrophobicContact CG-CD2 4.23Å
115N92.5Very high89.3Confident94 Ų9477 Ų7750%0.50339%0.385SS..  trans-58.5126.1169.5-175.2-52.4000109R117 L118 L119N115-R117 PolarHBondContact O-N 2.85Å; N115-R117 VanDerWaalsContact O-N 3.14Å; N115-R117 VanDerWaalsContact OD1-CB 3.31Å; N115-R117 WeakPolarHBondContact OD1-CB 3.27Å; N115-R117 PolarHBondContact OD1-N 2.86Å; N115-L118 HydrophobicContact CB-CB 4.33Å; N115-L118 HydrophobicContact CB-CD1 3.99Å; N115-L118 HydrophobicContact CB-CG 4Å; N115-L118 WeakPolarHBondContact O-CB 3.15Å; N115-L118 PolarHBondContact O-N 2.8Å; N115-L119 PolarHBondContact O-N 2.94Å
116P93.3Very high89.1Confident33 Ų3377.7 Ų77.721%0.21439%0.39CS..Hα-helixtrans-53.7-39.7-177.1-25.131.4000112.5I72 Y114 L118 L119 W120I72-P116 HydrophobicContact CD1-CG 4.08Å; I72-P116 HydrophobicContact CG1-CB 4.38Å; I72-P116 HydrophobicContact CG1-CG 3.96Å; Y114-P116 WeakPolarHBondContact O-CD 3.29Å; P116-L118 VanDerWaalsContact C-N 3.3Å; P116-L118 PolarHBondContact O-N 2.85Å; P116-L119 WeakPolarHBondContact O-CB 3.36Å; P116-L119 PolarHBondContact O-N 3.48Å; P116-W120 PolarHBondContact O-N 3.06Å
117R94.5Very high89Confident153 Ų15382.3 Ų82.358%0.57741%0.406SS*.Hα-helixtrans-59-41.1177-178.6-178.4174.7-172.3-2112.2Y70 N115 W120 L121Y70-R117 HydrophobicContact CD2-CB 4.18Å; Y70-R117 HydrophobicContact CD2-CG 4.42Å; Y70-R117 HydrophobicContact CE2-CB 4.45Å; Y70-R117 HydrophobicContact CE2-CG 4.19Å; Y70-R117 HydrophobicContact CG-CB 4.44Å; N115-R117 PolarHBondContact O-N 2.85Å; N115-R117 VanDerWaalsContact O-N 3.14Å; N115-R117 VanDerWaalsContact OD1-CB 3.31Å; N115-R117 WeakPolarHBondContact OD1-CB 3.27Å; N115-R117 PolarHBondContact OD1-N 2.86Å; R117-W120 PolarHBondContact O-N 2.79Å; R117-L121 HydrophobicContact CG-CD1 4.33Å; R117-L121 WeakPolarHBondContact O-CG 3.05Å; R117-L121 PolarHBondContact O-N 3.45Å
118L93Very high89.2Confident96 Ų9682.7 Ų82.750%0.50341%0.408SS..Hα-helixtrans-70.2-35.8-178.8-64.8-179.7000111.8N115 P116 W120 L121 S122N115-L118 HydrophobicContact CB-CB 4.33Å; N115-L118 HydrophobicContact CB-CD1 3.99Å; N115-L118 HydrophobicContact CB-CG 4Å; N115-L118 WeakPolarHBondContact O-CB 3.15Å; N115-L118 PolarHBondContact O-N 2.8Å; P116-L118 VanDerWaalsContact C-N 3.3Å; P116-L118 PolarHBondContact O-N 2.85Å; L118-W120 PolarHBondContact O-N 2.75Å; L118-L121 HydrophobicContact CD2-CD1 4.34Å; L118-L121 PolarHBondContact O-N 2.92Å; L118-L121 VanDerWaalsContact O-N 3.14Å; L118-S122 PolarHBondContact O-N 2.76Å; L118-S122 PolarHBondContact O-OG 3.32Å
119L92.1Very high89.6Confident2 Ų286.1 Ų86.11%0.0141%0.413CS..Hα-helixtrans-53.9-45.9173.6-69174.9000111T53 I72 I107 K111 Y114 N115 P116 L121 S122 I124T53-L119 HydrophobicContact CG2-CD1 4.33Å; I72-L119 HydrophobicContact CD1-CD1 4.12Å; I72-L119 HydrophobicContact CG1-CD1 4.45Å; I107-L119 HydrophobicContact CD1-CD1 4.03Å; I107-L119 HydrophobicContact CG1-CD1 4.37Å; I107-L119 HydrophobicContact CG2-CD1 4.42Å; K111-L119 HydrophobicContact CB-CD2 3.87Å; Y114-L119 HydrophobicContact CD1-CD2 4.38Å; Y114-L119 HydrophobicContact CG-CD2 4.23Å; N115-L119 PolarHBondContact O-N 2.94Å; P116-L119 WeakPolarHBondContact O-CB 3.36Å; P116-L119 PolarHBondContact O-N 3.48Å; L119-L121 PolarHBondContact O-N 3.5Å; L119-S122 PolarHBondContact O-N 3.05Å; L119-S122 PolarHBondContact O-OG 2.97Å; L119-I124 HydrophobicContact CB-CD1 4.07Å
120W92.7Very high90.1Very high21 Ų2182.5 Ų82.58%0.0839%0.385CS..Hα-helixtrans-76.8-16.2-179-73.495.2000115.1T53 F54 K55 Y70 Y103 P116 R117 L118 I124T53-W120 HydrophobicContact CG2-CZ2 4.06Å; T53-W120 PolarHBondContact OG1-NE1 3.17Å; F54-W120 PolarHBondContact O-NE1 2.89Å; K55-W120 HydrophobicContact CB-CD2 3.6Å; K55-W120 VanDerWaalsContact CB-CE2 3.49Å; K55-W120 HydrophobicContact CB-CE3 3.94Å; K55-W120 HydrophobicContact CB-CG 4.09Å; K55-W120 HydrophobicContact CB-CH2 4.12Å; K55-W120 HydrophobicContact CB-CZ2 3.78Å; K55-W120 HydrophobicContact CB-CZ3 4.18Å; K55-W120 HydrophobicContact CD-CD2 4.12Å; K55-W120 HydrophobicContact CD-CE3 3.97Å; K55-W120 HydrophobicContact CD-CG 4.37Å; K55-W120 HydrophobicContact CG-CD2 4.46Å; Y70-W120 HydrophobicContact CD1-CB 4.05Å; Y70-W120 AromaticContact CD1-CD1 3.5Å; Y70-W120 VanDerWaalsContact CD1-CD1 3.5Å; Y70-W120 AromaticContact CD1-CG 3.82Å; Y70-W120 HydrophobicContact CD1-CG 3.82Å; Y70-W120 HydrophobicContact CE1-CB 3.78Å; Y70-W120 AromaticContact CE1-CG 3.96Å; Y70-W120 HydrophobicContact CE1-CG 3.96Å; Y103-W120 VanDerWaalsContact CB-CH2 3.48Å; P116-W120 PolarHBondContact O-N 3.06Å; R117-W120 PolarHBondContact O-N 2.79Å; L118-W120 PolarHBondContact O-N 2.75Å; W120-I124 HydrophobicContact CD2-CG2 4.35Å; W120-I124 HydrophobicContact CE3-CG2 3.92Å; W120-I124 HydrophobicContact CZ3-CG2 4.1Å
121L90Very high90.5Very high125 Ų12582.5 Ų82.565%0.65438%0.375SS*.Hα-helixtrans-85.1-25.1170.8-69.3174.1000111.8R117 L118 L119R117-L121 HydrophobicContact CG-CD1 4.33Å; R117-L121 WeakPolarHBondContact O-CG 3.05Å; R117-L121 PolarHBondContact O-N 3.45Å; L118-L121 HydrophobicContact CD2-CD1 4.34Å; L118-L121 PolarHBondContact O-N 2.92Å; L118-L121 VanDerWaalsContact O-N 3.14Å; L119-L121 PolarHBondContact O-N 3.5Å
122S85.3Confident90.8Very high62 Ų6278.9 Ų78.943%0.43436%0.359SS..SBendtrans-87.2175.7172.769.20000112.4L118 L119 I124L118-S122 PolarHBondContact O-N 2.76Å; L118-S122 PolarHBondContact O-OG 3.32Å; L119-S122 PolarHBondContact O-N 3.05Å; L119-S122 PolarHBondContact O-OG 2.97Å; S122-I124 PolarHBondContact O-N 2.86Å
123Y75.2Confident91.2Very high196 Ų19677.6 Ų77.677%0.76936%0.359SS*.  trans-63.8108169.5179.8-96.5000110
124I77.4Confident91.5Very high2 Ų266.6 Ų66.61%0.0132%0.319CS..  trans-109119.3167.4-152.2173.1000107.8T53 L119 W120 S122 R127T53-I124 HydrophobicContact CG2-CD1 3.16Å; L119-I124 HydrophobicContact CB-CD1 4.07Å; W120-I124 HydrophobicContact CD2-CG2 4.35Å; W120-I124 HydrophobicContact CE3-CG2 3.92Å; W120-I124 HydrophobicContact CZ3-CG2 4.1Å; S122-I124 PolarHBondContact O-N 2.86Å; I124-R127 HydrophobicContact CG2-CG 4.33Å; I124-R127 PolarHBondContact O-NE 3.44Å; I124-R127 PolarHBondContact O-NH2 2.89Å
125G84.9Confident91.7Very high27 Ų2766.1 Ų66.128%0.27832%0.32SS..  trans-59-114.4-161.100000115.5
126V92.2Very high91.7Very high17 Ų1763.5 Ų63.510%0.10330%0.304CS..SBendtrans-68136.2179.21780000110.3W11 Q14 V15 L18 S105W11-V126 HydrophobicContact CB-CG2 4.48Å; W11-V126 HydrophobicContact CG-CG2 4Å; Q14-V126 HydrophobicContact CB-CB 4.07Å; Q14-V126 HydrophobicContact CB-CG1 4.27Å; Q14-V126 HydrophobicContact CB-CG2 4.2Å; Q14-V126 VanDerWaalsContact OE1-CB 3.3Å; V15-V126 HydrophobicContact CG2-CG1 3.59Å; L18-V126 HydrophobicContact CD1-CG1 4.15Å; S105-V126 WeakPolarHBondContact CB-O 3.3Å; S105-V126 PolarHBondContact OG-O 2.74Å
127R94.3Very high91.6Very high123 Ų12363.1 Ų63.146%0.46431%0.306SS..EExtended strand (participates in β ladder)trans-130.4142.3-180-57.6171.6-162.2-178.72.3110.3F104 I124F104-R127 VanDerWaalsContact O-CA 3.22Å; F104-R127 WeakPolarHBondContact O-CA 3.38Å; I124-R127 HydrophobicContact CG2-CG 4.33Å; I124-R127 PolarHBondContact O-NE 3.44Å; I124-R127 PolarHBondContact O-NH2 2.89Å
128I96.6Very high91.3Very high26 Ų2662.3 Ų62.313%0.13331%0.313CS..EExtended strand (participates in β ladder)trans-121.1162.3164.671.6164.2000109.5V15 L18 Y103 F104V15-I128 HydrophobicContact CG1-CG2 4.45Å; L18-I128 HydrophobicContact CB-CB 4.5Å; L18-I128 HydrophobicContact CB-CD1 3.59Å; L18-I128 HydrophobicContact CB-CG1 3.75Å; L18-I128 HydrophobicContact CB-CG2 3.98Å; L18-I128 HydrophobicContact CD1-CG1 4.48Å; L18-I128 HydrophobicContact CD1-CG2 4.12Å; L18-I128 WeakPolarHBondContact O-CD1 3.3Å; Y103-I128 CarbonylContact C-O 3.6Å; Y103-I128 WeakPolarHBondContact CA-O 3.43Å; F104-I128 HydrophobicContact CB-CG1 3.92Å; F104-I128 HydrophobicContact CD2-CD1 4.27Å; F104-I128 HydrophobicContact CD2-CG1 4.09Å; F104-I128 HydrophobicContact CG-CG1 4.49Å; F104-I128 PolarHBondContact N-O 2.84Å; F104-I128 PolarHBondContact O-N 2.87Å; F104-I128 VanDerWaalsContact O-N 3.17Å
129R97.1Very high91.2Very high128 Ų12860.9 Ų60.948%0.48330%0.301SS..EExtended strand (participates in β ladder)trans-122.1136.1175.2167.6-177.1153.2-160.43.4108.8E99 C101 V102 Y103 T131E99-R129 IonicContact OE1-NH2 3.93Å; E99-R129 IonicContact OE2-CZ 3.8Å; E99-R129 IonicContact OE2-NH2 2.67Å; E99-R129 PolarHBondContact OE2-NH2 3.04Å; C101-R129 HydrophobicContact CB-CG 4.24Å; C101-R129 PolarHBondContact SG-NE 2.84Å; V102-R129 WeakPolarHBondContact O-CA 3.49Å; Y103-R129 HydrophobicContact CD1-CB 4.03Å; Y103-R129 HydrophobicContact CE1-CB 4.01Å; Y103-R129 HydrophobicContact CE1-CG 4.25Å; R129-T131 PolarHBondContact NE-OG1 3.32Å; R129-T131 PolarHBondContact NH2-OG1 3.19Å
130K97.5Very high91Very high62 Ų6262.5 Ų62.527%0.2731%0.31SS..EExtended strand (participates in β ladder)trans-115.9131.9163.1-61.1-160.8175.4-153.10109E19 L21 V23 V102 F104E19-K130 PolarHBondContact O-NZ 3.27Å; L21-K130 WeakPolarHBondContact O-CE 3.38Å; L21-K130 PolarHBondContact O-NZ 3.1Å; V23-K130 HydrophobicContact CG2-CB 4.17Å; V23-K130 HydrophobicContact CG2-CD 4.19Å; V102-K130 PolarHBondContact N-O 3.3Å; V102-K130 PolarHBondContact O-N 2.95Å; F104-K130 HydrophobicContact CD2-CG 4.33Å; F104-K130 HydrophobicContact CE2-CB 4.22Å; F104-K130 HydrophobicContact CE2-CD 4.08Å; F104-K130 HydrophobicContact CE2-CG 3.94Å
131T97.1Very high90.6Very high52 Ų5263.2 Ų63.232%0.31932%0.315SS..EExtended strand (participates in β ladder)trans-93.6138178.7-65.40000109.6E99 R129E99-T131 HydrophobicContact CB-CG2 4.12Å; E99-T131 VanDerWaalsContact CD-CG2 3.47Å; E99-T131 HydrophobicContact CG-CG2 3.85Å; E99-T131 VanDerWaalsContact OE2-CG2 3.25Å; E99-T131 WeakPolarHBondContact OE2-CG2 3.34Å; E99-T131 PolarHBondContact OE2-OG1 3.44Å; R129-T131 PolarHBondContact NE-OG1 3.32Å; R129-T131 PolarHBondContact NH2-OG1 3.19Å
132V96.6Very high90.1Very high0 Ų059.9 Ų59.90%030%0.302CS..EExtended strand (participates in β ladder)trans-113117168.5-179.50000106.5V23 S26 V28 L42 L100 V102V23-V132 HydrophobicContact CG1-CG2 3.43Å; V23-V132 VanDerWaalsContact CG1-CG2 3.43Å; S26-V132 CarbonylContact O-C 3.55Å; S26-V132 WeakPolarHBondContact O-CA 3.46Å; V28-V132 HydrophobicContact CB-CG1 4.29Å; V28-V132 HydrophobicContact CG2-CG1 3.61Å; L42-V132 HydrophobicContact CD1-CG1 4.22Å; L42-V132 HydrophobicContact CD1-CG2 3.92Å; L42-V132 HydrophobicContact CD2-CG2 4.18Å; L100-V132 HydrophobicContact CB-CB 4.17Å; L100-V132 HydrophobicContact CD2-CB 4.47Å; L100-V132 HydrophobicContact CG-CB 4.46Å; L100-V132 PolarHBondContact N-O 2.84Å; L100-V132 WeakPolarHBondContact O-CA 3.28Å; L100-V132 WeakPolarHBondContact O-CB 3.25Å; L100-V132 PolarHBondContact O-N 2.87Å; V102-V132 HydrophobicContact CG2-CG2 4.36Å
133C94.6Very high89.6Confident61 Ų6164.5 Ų64.541%0.41231%0.314SS..EExtended strand (participates in β ladder)trans-70.2142179.5-57.10000109.9S26 V27 V28S26-C133 PolarHBondContact O-N 3.17Å; V27-C133 WeakPolarHBondContact CA-O 3.1Å; V27-C133 HydrophobicContact CG2-CB 4.21Å; V28-C133 PolarHBondContact N-O 2.71Å
134L95.1Very high89.1Confident16 Ų1659.8 Ų59.88%0.08430%0.301CS..EExtended strand (participates in β ladder)trans-101.7118.5173.2-62.4174.9000108V28 I60 L64 D98 L100 Y136V28-L134 HydrophobicContact CB-CD2 4.28Å; V28-L134 HydrophobicContact CG1-CD2 4.49Å; I60-L134 HydrophobicContact CD1-CD1 4.42Å; I60-L134 HydrophobicContact CG1-CD1 4.49Å; L64-L134 HydrophobicContact CD1-CD1 3.78Å; L64-L134 HydrophobicContact CD1-CD2 3.74Å; L64-L134 HydrophobicContact CD1-CG 4.44Å; D98-L134 HydrophobicContact CB-CD1 4.17Å; L100-L134 HydrophobicContact CB-CD2 4.31Å; L134-Y136 HydrophobicContact CB-CE2 4.16Å
135E94Very high88.5Confident92 Ų9263.8 Ų63.843%0.4332%0.316SS..EExtended strand (participates in β ladder)trans-110.3127.2173.2-77.3-174.5-155.600109.3V27 V28 H29 I30V27-E135 HydrophobicContact CG1-CB 3.96Å; V27-E135 HydrophobicContact CG1-CG 3.59Å; V27-E135 WeakPolarHBondContact CG1-OE1 3.5Å; V28-E135 PolarHBondContact O-N 3.04Å; H29-E135 CarbonylContact C-O 3.46Å; H29-E135 VanDerWaalsContact CA-O 3.25Å; H29-E135 WeakPolarHBondContact CA-O 3.46Å; H29-E135 IonicContact CE1-OE2 3.98Å; H29-E135 PolarHBondContact CE1-OE2 3.42Å; H29-E135 IonicContact ND1-OE2 3.78Å; H29-E135 PolarHBondContact ND1-OE2 3.17Å; H29-E135 VanDerWaalsContact ND1-OE2 3.17Å; H29-E135 IonicContact NE2-OE2 2.71Å; I30-E135 PolarHBondContact N-O 2.71Å
136Y92.7Very high87.3Confident40 Ų4070 Ų7016%0.15734%0.336CS..EExtended strand (participates in β ladder)trans-100.5126-177-59.9-82.2000110I30 P32 I60 L85 F92 I94 D98 L134I30-Y136 HydrophobicContact CG2-CD1 3.73Å; I30-Y136 HydrophobicContact CG2-CE1 3.85Å; I30-Y136 VanDerWaalsContact O-CA 3.28Å; I30-Y136 WeakPolarHBondContact O-CA 3.16Å; P32-Y136 HydrophobicContact CG-CD1 4.03Å; I60-Y136 WeakPolarHBondContact CD1-OH 3.3Å; L85-Y136 HydrophobicContact CD2-CE1 4.37Å; F92-Y136 HydrophobicContact CE1-CD1 4.28Å; F92-Y136 AromaticContact CE1-CE1 3.88Å; F92-Y136 HydrophobicContact CE1-CE1 3.88Å; F92-Y136 HydrophobicContact CZ-CE1 4.23Å; I94-Y136 HydrophobicContact CB-CD2 4.15Å; I94-Y136 HydrophobicContact CB-CE2 4.47Å; I94-Y136 HydrophobicContact CD1-CD2 4.32Å; I94-Y136 HydrophobicContact CD1-CG 3.92Å; I94-Y136 HydrophobicContact CG1-CD1 4.29Å; I94-Y136 HydrophobicContact CG1-CD2 3.86Å; I94-Y136 HydrophobicContact CG1-CE2 4.32Å; I94-Y136 HydrophobicContact CG1-CG 3.79Å; I94-Y136 HydrophobicContact CG2-CD2 3.3Å; I94-Y136 HydrophobicContact CG2-CE2 3.73Å; I94-Y136 HydrophobicContact CG2-CG 4.05Å; D98-Y136 HydrophobicContact CB-CE2 3.99Å; D98-Y136 PolarHBondContact OD2-OH 3.14Å; L134-Y136 HydrophobicContact CB-CE2 4.16Å
137G90.2Very high85.9Confident24 Ų2472.9 Ų72.925%0.24736%0.355CS..  trans-81.9-175166.900000111.4I30 P32I30-G137 PolarHBondContact O-N 3.33Å; I30-G137 VanDerWaalsContact O-N 3.1Å; P32-G137 WeakPolarHBondContact CD-O 3.19Å
138D89.5Confident84.3Confident137 Ų13772.8 Ų72.873%0.73336%0.361SS*.  trans-57.8147.9178.9-64.7-39.7000112.4H31 I140H31-D138 PolarHBondContact CD2-N 3.08Å; H31-D138 PolarHBondContact CD2-O 2.89Å; D138-I140 PolarHBondContact O-N 3.32Å
139Y90Very high83Confident66 Ų6675.4 Ų75.426%0.25937%0.373SS..  trans-69.1123.2174.3177.4-94.4000110.4P32 D34 V88 D89 A90 D141P32-Y139 HydrophobicContact CB-CD2 3.91Å; D34-Y139 WeakPolarHBondContact CB-OH 3.32Å; D34-Y139 PolarHBondContact OD2-OH 3.39Å; V88-Y139 WeakPolarHBondContact O-CE2 3.39Å; D89-Y139 VanDerWaalsContact C-CE2 3.4Å; D89-Y139 WeakPolarHBondContact O-CE2 3.29Å; A90-Y139 HydrophobicContact CB-CE1 4.03Å; A90-Y139 PolarHBondContact N-OH 3.07Å; Y139-D141 HydrophobicContact CD1-CB 4.02Å; Y139-D141 HydrophobicContact CE1-CB 3.49Å; Y139-D141 VanDerWaalsContact CE1-CB 3.49Å
140I87.9Confident81.4Confident36 Ų3677.6 Ų77.619%0.18538%0.381CS..BIsolated β-bridgetrans-98.8104.8179-52.8174.6000108.9H31 P32 C33 Y35 D138H31-I140 HydrophobicContact CB-CD1 3.68Å; H31-I140 HydrophobicContact CB-CG1 4.08Å; P32-I140 PolarHBondContact O-N 3.3Å; C33-I140 WeakPolarHBondContact CA-O 3.42Å; C33-I140 HydrophobicContact CB-CB 4.48Å; C33-I140 PolarHBondContact SG-O 3.42Å; C33-I140 VanDerWaalsContact SG-O 3.33Å; Y35-I140 HydrophobicContact CE1-CG2 3.99Å; Y35-I140 VanDerWaalsContact OH-CG2 3.24Å; Y35-I140 WeakPolarHBondContact OH-CG2 3.32Å; D138-I140 PolarHBondContact O-N 3.32Å
141D84.8Confident80.3Confident36 Ų3680 Ų8019%0.19339%0.393CS..  trans-85.5159.3176.789.2-6.7000112.1Y35 Y139 K143 I144Y35-D141 WeakPolarHBondContact CE1-O 3.32Å; Y139-D141 HydrophobicContact CD1-CB 4.02Å; Y139-D141 HydrophobicContact CE1-CB 3.49Å; Y139-D141 VanDerWaalsContact CE1-CB 3.49Å; D141-K143 PolarHBondContact O-N 3.18Å; D141-K143 VanDerWaalsContact O-N 3.16Å; D141-K143 WeakPolarHBondContact OD1-CA 3.46Å; D141-K143 VanDerWaalsContact OD1-CB 3.32Å; D141-K143 WeakPolarHBondContact OD1-CB 3.24Å; D141-K143 PolarHBondContact OD1-N 2.74Å; D141-I144 PolarHBondContact O-N 3.3Å; D141-I144 VanDerWaalsContact OD1-CG1 3.26Å; D141-I144 WeakPolarHBondContact OD1-CG1 3.26Å; D141-I144 PolarHBondContact OD1-N 2.9Å
142S79.3Confident79.3Confident55 Ų5581.6 Ų81.639%0.38540%0.399SS..Hα-helixtrans-61.5-17.217556.10000114.4D34D34-S142 PolarHBondContact OD1-N 3.47Å; D34-S142 PolarHBondContact OD2-N 3.01Å
143K73.5Confident78.3Confident159 Ų15987.1 Ų87.169%0.69143%0.425SS*.Hα-helixtrans-80.1-32.8179.3-57.4178.3-178.4173.20111.8D141 P147D141-K143 PolarHBondContact O-N 3.18Å; D141-K143 VanDerWaalsContact O-N 3.16Å; D141-K143 WeakPolarHBondContact OD1-CA 3.46Å; D141-K143 VanDerWaalsContact OD1-CB 3.32Å; D141-K143 WeakPolarHBondContact OD1-CB 3.24Å; D141-K143 PolarHBondContact OD1-N 2.74Å; K143-P147 WeakPolarHBondContact O-CD 3.34Å
144I66.2Low77.7Confident96 Ų9689.3 Ų89.349%0.49243%0.427SS..Hα-helixtrans-71.3-33.3175.5-66.9161.8000110.8D141 P147D141-I144 PolarHBondContact O-N 3.3Å; D141-I144 VanDerWaalsContact OD1-CG1 3.26Å; D141-I144 WeakPolarHBondContact OD1-CG1 3.26Å; D141-I144 PolarHBondContact OD1-N 2.9Å; I144-P147 WeakPolarHBondContact O-CD 3.41Å
145R63.7Low76.9Confident86 Ų8696.3 Ų96.333%0.32545%0.452SS..Hα-helixtrans-66-40.1-179.9180170.1171.6156.19.7113.4Y35 E36 M148 E149Y35-R145 HydrophobicContact CE1-CB 3.97Å; Y35-R145 VanDerWaalsContact CZ-CD 3.43Å; E36-R145 IonicContact OE2-NH1 3.79Å; E36-R145 PolarHBondContact OE2-NH1 2.72Å; R145-M148 PolarHBondContact O-N 3.16Å; R145-M148 VanDerWaalsContact O-N 3.11Å; R145-E149 HydrophobicContact CG-CG 4.03Å; R145-E149 IonicContact CZ-OE1 2.72Å; R145-E149 IonicContact NE-OE1 2.72Å; R145-E149 PolarHBondContact NE-OE1 3.46Å; R145-E149 IonicContact NE-OE2 3.95Å; R145-E149 IonicContact NH2-OE1 2.77Å; R145-E149 PolarHBondContact NH2-OE1 3.38Å; R145-E149 PolarHBondContact O-N 2.77Å
146K60.3Low76.3Confident159 Ų15997.8 Ų97.869%0.69146%0.458SS*.Hα-helixtrans-59.5-47.3-177-74.5-175.9-180-175.50113M148 W150K146-M148 VanDerWaalsContact C-N 3.33Å; K146-M148 PolarHBondContact O-N 2.9Å; K146-W150 WeakPolarHBondContact O-CB 2.87Å; K146-W150 PolarHBondContact O-N 3.11Å; K146-W150 VanDerWaalsContact O-N 3.14Å
147P62Low75.7Confident76 Ų76101.8 Ų101.849%0.49448%0.481SS..Hα-helixtrans-56-44.2170.6-2733000113K143 I144 W150 E151K143-P147 WeakPolarHBondContact O-CD 3.34Å; I144-P147 WeakPolarHBondContact O-CD 3.41Å; P147-W150 PolarHBondContact O-N 2.95Å; P147-E151 PolarHBondContact O-N 2.99Å
148M62.3Low75.3Confident121 Ų121105.4 Ų105.460%0.59649%0.492SS*.Hα-helixtrans-69.3-40.1-175.5-154.9178.2-176.900112.6R145 K146 E151 I152R145-M148 PolarHBondContact O-N 3.16Å; R145-M148 VanDerWaalsContact O-N 3.11Å; K146-M148 VanDerWaalsContact C-N 3.33Å; K146-M148 PolarHBondContact O-N 2.9Å; M148-E151 PolarHBondContact O-N 3.04Å; M148-I152 HydrophobicContact CG-CD1 4.45Å; M148-I152 WeakPolarHBondContact O-CD1 3.44Å; M148-I152 VanDerWaalsContact O-CG1 3.23Å; M148-I152 WeakPolarHBondContact O-CG1 3.48Å; M148-I152 PolarHBondContact O-N 2.95Å
149E68.4Low74.7Confident82 Ų82105 Ų10538%0.38349%0.485SS..Hα-helixtrans-64.8-41.8174.4-74.9-176.6158.900111.9R145 E151 I152 Q153R145-E149 HydrophobicContact CG-CG 4.03Å; R145-E149 IonicContact CZ-OE1 2.72Å; R145-E149 IonicContact NE-OE1 2.72Å; R145-E149 PolarHBondContact NE-OE1 3.46Å; R145-E149 IonicContact NE-OE2 3.95Å; R145-E149 IonicContact NH2-OE1 2.77Å; R145-E149 PolarHBondContact NH2-OE1 3.38Å; R145-E149 PolarHBondContact O-N 2.77Å; E149-E151 VanDerWaalsContact C-N 3.35Å; E149-I152 PolarHBondContact O-N 3.39Å; E149-Q153 WeakPolarHBondContact O-CB 3.47Å; E149-Q153 WeakPolarHBondContact O-CG 3.23Å; E149-Q153 PolarHBondContact O-N 3.14Å
150W64.2Low73.9Confident174 Ų174109 Ų10966%0.65951%0.508SS*.Hα-helixtrans-60.1-44174.1171-97.7000111.8K146 P147 Q153 K154K146-W150 WeakPolarHBondContact O-CB 2.87Å; K146-W150 PolarHBondContact O-N 3.11Å; K146-W150 VanDerWaalsContact O-N 3.14Å; P147-W150 PolarHBondContact O-N 2.95Å; W150-Q153 PolarHBondContact O-N 3.37Å; W150-K154 WeakPolarHBondContact O-CB 3.4Å; W150-K154 PolarHBondContact O-N 3.37Å
151E73.7Confident72.7Confident113 Ų113110 Ų11053%0.52853%0.527SS..Hα-helixtrans-65.6-40.7178.3-119.6163.2-16900112.7P147 M148 E149 Q153 K154 R155P147-E151 PolarHBondContact O-N 2.99Å; M148-E151 PolarHBondContact O-N 3.04Å; E149-E151 VanDerWaalsContact C-N 3.35Å; E151-Q153 VanDerWaalsContact C-N 3.35Å; E151-K154 PolarHBondContact O-N 3.32Å; E151-R155 WeakPolarHBondContact O-CG 3.42Å; E151-R155 PolarHBondContact O-N 3.15Å
152I75.8Confident71.5Confident85 Ų85116.1 Ų116.144%0.43655%0.554SS.*Hα-helixtrans-63.6-42.1174.7-68.5164.3000110.6M148 E149 K156M148-I152 HydrophobicContact CG-CD1 4.45Å; M148-I152 WeakPolarHBondContact O-CD1 3.44Å; M148-I152 VanDerWaalsContact O-CG1 3.23Å; M148-I152 WeakPolarHBondContact O-CG1 3.48Å; M148-I152 PolarHBondContact O-N 2.95Å; E149-I152 PolarHBondContact O-N 3.39Å; I152-K156 HydrophobicContact CG2-CD 4.5Å; I152-K156 WeakPolarHBondContact O-CG 3.46Å; I152-K156 PolarHBondContact O-N 3Å; I152-K156 VanDerWaalsContact O-N 3.15Å
153Q76.4Confident70.3Confident115 Ų115118.5 Ų118.554%0.53757%0.571SS.*Hα-helixtrans-65.6-41.6176.4-78172.5-27.700111.9E149 W150 E151 K156 L157E149-Q153 WeakPolarHBondContact O-CB 3.47Å; E149-Q153 WeakPolarHBondContact O-CG 3.23Å; E149-Q153 PolarHBondContact O-N 3.14Å; W150-Q153 PolarHBondContact O-N 3.37Å; E151-Q153 VanDerWaalsContact C-N 3.35Å; Q153-K156 PolarHBondContact O-N 3.35Å; Q153-L157 WeakPolarHBondContact O-CG 3.39Å; Q153-L157 PolarHBondContact O-N 2.87Å
154K81.4Confident69.1Low107 Ų107114.1 Ų114.147%0.46557%0.571SS.*Hα-helixtrans-61.7-46.7177.7-168.8-176.7176.4-162.40111.9W150 E151 K156 L157 E158W150-K154 WeakPolarHBondContact O-CB 3.4Å; W150-K154 PolarHBondContact O-N 3.37Å; E151-K154 PolarHBondContact O-N 3.32Å; K154-K156 PolarHBondContact O-N 3.39Å; K154-L157 WeakPolarHBondContact O-CB 3.29Å; K154-L157 PolarHBondContact O-N 3.14Å; K154-L157 VanDerWaalsContact O-N 3.14Å; K154-E158 VanDerWaalsContact CE-OE1 3.22Å; K154-E158 WeakPolarHBondContact CE-OE1 3.37Å; K154-E158 IonicContact NZ-OE1 3.86Å; K154-E158 WeakPolarHBondContact O-CG 3.45Å; K154-E158 PolarHBondContact O-N 3.43Å
155R79.4Confident68.2Low163 Ų163114.5 Ų114.562%0.61558%0.582SS**Hα-helixtrans-60.7-41.9176-73-174.7-172-167.82.9112.7E151 L157 E158 E159E151-R155 WeakPolarHBondContact O-CG 3.42Å; E151-R155 PolarHBondContact O-N 3.15Å; R155-L157 VanDerWaalsContact C-N 3.29Å; R155-L157 PolarHBondContact O-N 3.1Å; R155-E158 PolarHBondContact O-N 3.23Å; R155-E159 WeakPolarHBondContact O-CG 3.5Å; R155-E159 PolarHBondContact O-N 3.43Å
156K80.8Confident67.2Low124 Ų124116.4 Ų116.454%0.53960%0.603SS.*Hα-helixtrans-61.1-38175-76179.9177.1-175.40112.5I152 Q153 K154 M160I152-K156 HydrophobicContact CG2-CD 4.5Å; I152-K156 WeakPolarHBondContact O-CG 3.46Å; I152-K156 PolarHBondContact O-N 3Å; I152-K156 VanDerWaalsContact O-N 3.15Å; Q153-K156 PolarHBondContact O-N 3.35Å; K154-K156 PolarHBondContact O-N 3.39Å; K156-M160 VanDerWaalsContact O-CG 3.29Å; K156-M160 WeakPolarHBondContact O-CG 3.22Å; K156-M160 PolarHBondContact O-N 2.98Å; K156-M160 VanDerWaalsContact O-N 3.1Å
157L80Confident66.2Low124 Ų124115.4 Ų115.465%0.64961%0.611SS**Hα-helixtrans-68.2-39.7176.1-73.8164.6000111.8Q153 K154 R155 M160 G161Q153-L157 WeakPolarHBondContact O-CG 3.39Å; Q153-L157 PolarHBondContact O-N 2.87Å; K154-L157 WeakPolarHBondContact O-CB 3.29Å; K154-L157 PolarHBondContact O-N 3.14Å; K154-L157 VanDerWaalsContact O-N 3.14Å; R155-L157 VanDerWaalsContact C-N 3.29Å; R155-L157 PolarHBondContact O-N 3.1Å; L157-M160 PolarHBondContact O-N 2.93Å; L157-G161 PolarHBondContact O-N 3.41Å
158E81.5Confident65.4Low100 Ų100117.6 Ų117.647%0.46762%0.623SS.*Hα-helixtrans-63.2-45.3175.1-70.6167.2174.700111.3K154 R155 M160 G161 E162K154-E158 VanDerWaalsContact CE-OE1 3.22Å; K154-E158 WeakPolarHBondContact CE-OE1 3.37Å; K154-E158 IonicContact NZ-OE1 3.86Å; K154-E158 WeakPolarHBondContact O-CG 3.45Å; K154-E158 PolarHBondContact O-N 3.43Å; R155-E158 PolarHBondContact O-N 3.23Å; E158-M160 PolarHBondContact O-N 3.02Å; E158-G161 PolarHBondContact O-N 3.12Å; E158-G161 VanDerWaalsContact O-N 3.12Å; E158-E162 PolarHBondContact O-N 2.97Å; E158-E162 VanDerWaalsContact O-N 3.14Å
159E77Confident64.6Low128 Ų128119.1 Ų119.160%0.59863%0.634SS**Hα-helixtrans-62.3-37.7176.1-72.1170.6-178.100112.9R155 S163R155-E159 WeakPolarHBondContact O-CG 3.5Å; R155-E159 PolarHBondContact O-N 3.43Å; E159-S163 PolarHBondContact O-OG 3.14Å
160M73.7Confident63.4Low150 Ų150123.4 Ų123.474%0.73966%0.656SS**Hα-helixtrans-72.8-27.8175.3-70.2-177.485.400112.7K156 L157 E158K156-M160 VanDerWaalsContact O-CG 3.29Å; K156-M160 WeakPolarHBondContact O-CG 3.22Å; K156-M160 PolarHBondContact O-N 2.98Å; K156-M160 VanDerWaalsContact O-N 3.1Å; L157-M160 PolarHBondContact O-N 2.93Å; E158-M160 PolarHBondContact O-N 3.02Å
161G63.4Low62.7Low56 Ų56120.9 Ų120.958%0.57766%0.664SS**Hα-helixtrans-76.1-33.1178.700000114.2L157 E158 S163L157-G161 PolarHBondContact O-N 3.41Å; E158-G161 PolarHBondContact O-N 3.12Å; E158-G161 VanDerWaalsContact O-N 3.12Å; G161-S163 VanDerWaalsContact C-N 3.3Å; G161-S163 PolarHBondContact O-N 3.49Å
162E57.9Low61.8Low166 Ų166127.2 Ų127.278%0.77670%0.699SS**Hα-helixtrans-78.8-13.3178.6-75.9-179.715800113.6E158 G164E158-E162 PolarHBondContact O-N 2.97Å; E158-E162 VanDerWaalsContact O-N 3.14Å; E162-G164 PolarHBondContact O-N 3.24Å
163S54.4Low61.1Low104 Ų104129.3 Ų129.373%0.72771%0.713SS**THydrogen-bonded Turntrans-77.72.7177.6-54.70000113.9E159 G161E159-S163 PolarHBondContact O-OG 3.14Å; G161-S163 VanDerWaalsContact C-N 3.3Å; G161-S163 PolarHBondContact O-N 3.49Å
164G49.5Very low60.3Low68 Ų68130.1 Ų130.170%0.70172%0.722SS**THydrogen-bonded Turntrans-115.93.4-167.900000117.5E162E162-G164 PolarHBondContact O-N 3.24Å
165S46.4Very low59.2Low104 Ų104131.3 Ų131.373%0.72774%0.736SS**  trans-120.670.2-179.179.10000113.9
166T42.7Very low58Low125 Ų125129.5 Ų129.577%0.76774%0.743SS**  trans-145.6139.6158.4430000107.7
167T40.3Very low56.5Low139 Ų139129.8 Ų129.885%0.85376%0.756SS**  trans76.8107.7-169.963.90000112.5
168T44.6Very low55Low121 Ų121130.2 Ų130.274%0.74276%0.763SS**  -177.4127.172.9-41.90000104
169D45Very low53.1Low153 Ų153132.4 Ų132.482%0.81878%0.784SS**  -169.7123.389.1-94.2-30.5000110.2
170M43.8Very low51.2Low173 Ų173132.7 Ų132.785%0.85280%0.799SS**  trans-86.1137.9152.3-59.9-169.2-43.300107.6
171S49.5Very low49.4Very low120 Ų120131.3 Ų131.384%0.83980%0.803SS**  trans163.3114134.5-67.80000110.6
172I55.2Low48.1Very low246 Ų246138.1 Ų138.1100%1.26282%0.824SS**  trans-109.40145.9-65.4176.9000105.6

Retrieved 172 of 172 residues in 34.4 ms (Link to these results)

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