A0A3Q0KI37_SCHMA Loading...

Subtilisin-like protease

AlphaFold DB (A0A5K4EGZ7), UniProt , Accession A0A3Q0KI37, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 656 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
1M41.3Very low44.6Very low190 Ų190114.7 Ų114.794%0.93659%0.588SS**  0-50.60-97176.378.900113.2V3 L4 I5M1-V3 PolarHBondContact O-N 3.46Å; M1-L4 PolarHBondContact O-N 2.81Å; M1-L4 VanDerWaalsContact O-N 3.17Å; M1-I5 WeakPolarHBondContact O-CG1 3.31Å; M1-I5 PolarHBondContact O-N 3.19Å; M1-I5 VanDerWaalsContact O-N 3.17Å
2I46.5Very low44Very low126 Ų126113.9 Ų113.965%0.64659%0.585SS**Hα-helixtrans-59.6-42.6-177.1-62.8172.3000112.7L4 I5 F6I2-L4 VanDerWaalsContact C-N 3.31Å; I2-L4 PolarHBondContact O-N 2.74Å; I2-I5 PolarHBondContact O-N 3.17Å; I2-F6 HydrophobicContact CG2-CD2 3.97Å; I2-F6 HydrophobicContact CG2-CE2 3.95Å; I2-F6 WeakPolarHBondContact O-CD2 3.4Å; I2-F6 PolarHBondContact O-N 2.76Å
3V51.4Low43.8Very low129 Ų129112.9 Ų112.978%0.78258%0.579SS**Hα-helixtrans-64-33.9177.7-178.40000112.8M1 G7M1-V3 PolarHBondContact O-N 3.46Å; V3-G7 PolarHBondContact O-N 3.28Å; V3-G7 VanDerWaalsContact O-N 3.08Å
4L44.1Very low43.5Very low123 Ų123113.5 Ų113.564%0.64458%0.582SS**Hα-helixtrans-72-35.7177.5-109.3125.7000112.1M1 I2 G7 I8M1-L4 PolarHBondContact O-N 2.81Å; M1-L4 VanDerWaalsContact O-N 3.17Å; I2-L4 VanDerWaalsContact C-N 3.31Å; I2-L4 PolarHBondContact O-N 2.74Å; L4-G7 PolarHBondContact O-N 3.28Å; L4-I8 HydrophobicContact CD2-CD1 4.22Å; L4-I8 WeakPolarHBondContact O-CB 3.45Å; L4-I8 WeakPolarHBondContact O-CD1 3.44Å; L4-I8 VanDerWaalsContact O-CG1 3.31Å; L4-I8 WeakPolarHBondContact O-CG1 3.23Å; L4-I8 PolarHBondContact O-N 3.02Å
5I49.7Very low42.6Very low90 Ų90116.1 Ų116.146%0.46259%0.591SS.*Hα-helixtrans-67.8-40.5177.2-65168.8000110.4M1 I2 I8 I9M1-I5 WeakPolarHBondContact O-CG1 3.31Å; M1-I5 PolarHBondContact O-N 3.19Å; M1-I5 VanDerWaalsContact O-N 3.17Å; I2-I5 PolarHBondContact O-N 3.17Å; I5-I8 PolarHBondContact O-N 3.04Å; I5-I9 HydrophobicContact CG2-CD1 3.86Å; I5-I9 VanDerWaalsContact O-CG1 3.32Å; I5-I9 WeakPolarHBondContact O-CG1 3.41Å; I5-I9 PolarHBondContact O-N 2.95Å
6F44.6Very low42.1Very low146 Ų146114.4 Ų114.464%0.6459%0.588SS**Hα-helixtrans-66.3-41.2174.7-85.2-77.7000112.4I2 I8 I9 Y10I2-F6 HydrophobicContact CG2-CD2 3.97Å; I2-F6 HydrophobicContact CG2-CE2 3.95Å; I2-F6 WeakPolarHBondContact O-CD2 3.4Å; I2-F6 PolarHBondContact O-N 2.76Å; F6-I8 PolarHBondContact O-N 3.18Å; F6-I9 PolarHBondContact O-N 3.32Å; F6-Y10 WeakPolarHBondContact O-CB 3.28Å; F6-Y10 PolarHBondContact O-N 2.98Å
7G40.7Very low41.9Very low33 Ų33113.8 Ų113.834%0.3460%0.596SS.*Hα-helixtrans-62.4-40.5175.900000113.4V3 L4 Y10 L11V3-G7 PolarHBondContact O-N 3.28Å; V3-G7 VanDerWaalsContact O-N 3.08Å; L4-G7 PolarHBondContact O-N 3.28Å; G7-Y10 PolarHBondContact O-N 3.39Å; G7-L11 WeakPolarHBondContact O-CB 3.25Å; G7-L11 PolarHBondContact O-N 3.38Å
8I43.6Very low42.2Very low89 Ų89117.6 Ų117.646%0.45660%0.603SS.*Hα-helixtrans-71.8-39.7179.7-70.3162.5000111.7L4 I5 F6 Y10 L11 L12L4-I8 HydrophobicContact CD2-CD1 4.22Å; L4-I8 WeakPolarHBondContact O-CB 3.45Å; L4-I8 WeakPolarHBondContact O-CD1 3.44Å; L4-I8 VanDerWaalsContact O-CG1 3.31Å; L4-I8 WeakPolarHBondContact O-CG1 3.23Å; L4-I8 PolarHBondContact O-N 3.02Å; I5-I8 PolarHBondContact O-N 3.04Å; F6-I8 PolarHBondContact O-N 3.18Å; I8-Y10 VanDerWaalsContact C-N 3.31Å; I8-Y10 PolarHBondContact O-N 3.49Å; I8-L11 PolarHBondContact O-N 3.03Å; I8-L12 HydrophobicContact CG2-CD1 3.5Å; I8-L12 HydrophobicContact CG2-CG 4.3Å; I8-L12 VanDerWaalsContact O-CB 3.26Å; I8-L12 WeakPolarHBondContact O-CB 3.47Å; I8-L12 WeakPolarHBondContact O-CD1 3.48Å; I8-L12 WeakPolarHBondContact O-CG 3.34Å; I8-L12 PolarHBondContact O-N 3.2Å
9I46.3Very low43Very low91 Ų91113.6 Ų113.647%0.46759%0.594SS.*Hα-helixtrans-65.9-36.2174.5-66.9170.3000110.7I5 F6 I13I5-I9 HydrophobicContact CG2-CD1 3.86Å; I5-I9 VanDerWaalsContact O-CG1 3.32Å; I5-I9 WeakPolarHBondContact O-CG1 3.41Å; I5-I9 PolarHBondContact O-N 2.95Å; F6-I9 PolarHBondContact O-N 3.32Å; I9-I13 HydrophobicContact CG2-CD1 4.07Å; I9-I13 VanDerWaalsContact O-CG1 3.31Å; I9-I13 WeakPolarHBondContact O-CG1 3.41Å; I9-I13 PolarHBondContact O-N 3.43Å
10Y44.4Very low44.6Very low145 Ų145113.9 Ų113.957%0.56959%0.59SS**Hα-helixtrans-69.5-40.4177.7-152.1-97.8000112.5F6 G7 I8 I14F6-Y10 WeakPolarHBondContact O-CB 3.28Å; F6-Y10 PolarHBondContact O-N 2.98Å; G7-Y10 PolarHBondContact O-N 3.39Å; I8-Y10 VanDerWaalsContact C-N 3.31Å; I8-Y10 PolarHBondContact O-N 3.49Å; Y10-I14 HydrophobicContact CD1-CD1 4.09Å; Y10-I14 HydrophobicContact CE1-CD1 4.03Å; Y10-I14 WeakPolarHBondContact O-CG1 3.37Å
11L38.2Very low46.6Very low100 Ų100110.6 Ų110.652%0.52457%0.573SS.*Hα-helixtrans-72-37.1175.4-92.2146.7000113.2G7 I8 I13 I14 Q15G7-L11 WeakPolarHBondContact O-CB 3.25Å; G7-L11 PolarHBondContact O-N 3.38Å; I8-L11 PolarHBondContact O-N 3.03Å; L11-I13 VanDerWaalsContact C-N 3.34Å; L11-I13 PolarHBondContact O-N 3.41Å; L11-I14 PolarHBondContact O-N 3.48Å; L11-Q15 PolarHBondContact O-N 2.9Å
12L36.9Very low48.9Very low105 Ų105102.5 Ų102.555%0.5553%0.533SS..Hα-helixtrans-68.7-30.4179.3-83162.9000113.1I8 I14I8-L12 HydrophobicContact CG2-CD1 3.5Å; I8-L12 HydrophobicContact CG2-CG 4.3Å; I8-L12 VanDerWaalsContact O-CB 3.26Å; I8-L12 WeakPolarHBondContact O-CB 3.47Å; I8-L12 WeakPolarHBondContact O-CD1 3.48Å; I8-L12 WeakPolarHBondContact O-CG 3.34Å; I8-L12 PolarHBondContact O-N 3.2Å; L12-I14 VanDerWaalsContact C-N 3.31Å
13I41.5Very low51.1Low101 Ų10196.6 Ų96.652%0.51850%0.502SS..Hα-helixtrans-70.9-31.2174.6-66.4168.2000110.7I9 L11 T16I9-I13 HydrophobicContact CG2-CD1 4.07Å; I9-I13 VanDerWaalsContact O-CG1 3.31Å; I9-I13 WeakPolarHBondContact O-CG1 3.41Å; I9-I13 PolarHBondContact O-N 3.43Å; L11-I13 VanDerWaalsContact C-N 3.34Å; L11-I13 PolarHBondContact O-N 3.41Å; I13-T16 PolarHBondContact O-OG1 3.03Å
14I39.2Very low53Low121 Ų12191.2 Ų91.262%0.62147%0.469SS*.Hα-helixtrans-87-28.5-176.9-60.3172000112.3Y10 L11 L12Y10-I14 HydrophobicContact CD1-CD1 4.09Å; Y10-I14 HydrophobicContact CE1-CD1 4.03Å; Y10-I14 WeakPolarHBondContact O-CG1 3.37Å; L11-I14 PolarHBondContact O-N 3.48Å; L12-I14 VanDerWaalsContact C-N 3.31Å
15Q31.4Very low55.3Low152 Ų15287.1 Ų87.171%0.7145%0.447SS*.Hα-helixtrans-87.1-3.7-178.2-74.2-170.2-2100115.3L11 S17L11-Q15 PolarHBondContact O-N 2.9Å; Q15-S17 PolarHBondContact O-N 2.82Å
16T33.5Very low57.4Low90 Ų9082.8 Ų82.855%0.55243%0.425SS*.SBendtrans-75.891.7169.656.30000110.6I13 Y18 G19I13-T16 PolarHBondContact O-OG1 3.03Å; T16-Y18 PolarHBondContact O-N 3.01Å; T16-Y18 VanDerWaalsContact O-N 3.17Å; T16-G19 PolarHBondContact O-N 2.86Å
17S39.3Very low59.7Low103 Ų10377 Ų7772%0.7240%0.401SS*.THydrogen-bonded Turntrans15.393.1146.71570000114.3Q15 G19Q15-S17 PolarHBondContact O-N 2.82Å; S17-G19 PolarHBondContact O-N 3.36Å
18Y47.2Very low62.2Low183 Ų18375.5 Ų75.572%0.71838%0.384SS*.THydrogen-bonded Turntrans46.529.2163.1-70.5-85.1000116.6T16 K20T16-Y18 PolarHBondContact O-N 3.01Å; T16-Y18 VanDerWaalsContact O-N 3.17Å; Y18-K20 PolarHBondContact O-N 2.91Å
19G57.3Low64.5Low42 Ų4274.3 Ų74.343%0.43337%0.374SS..PPolyproline II helixtrans-69.9121.7173.900000109.9T16 S17 I21T16-G19 PolarHBondContact O-N 2.86Å; S17-G19 PolarHBondContact O-N 3.36Å; G19-I21 PolarHBondContact O-N 2.86Å
20K74.9Confident66.7Low119 Ų11970.1 Ų70.152%0.51735%0.353SS..PPolyproline II helixtrans-54.6122.8170.2-76.6178.8160.5-147.70109.6Y18 H22 E102Y18-K20 PolarHBondContact O-N 2.91Å; K20-H22 PolarHBondContact O-CE1 3.47Å; K20-H22 VanDerWaalsContact O-CE1 3.29Å; K20-H22 PolarHBondContact O-ND1 2.98Å; K20-E102 WeakPolarHBondContact CD-OE1 3.19Å; K20-E102 IonicContact NZ-OE1 3.7Å; K20-E102 PolarHBondContact NZ-OE1 2.85Å; K20-E102 IonicContact NZ-OE2 3.35Å; K20-E102 PolarHBondContact NZ-OE2 2.8Å; K20-E102 VanDerWaalsContact NZ-OE2 3.12Å
21I86.3Confident68.9Low44 Ų4469.1 Ų69.123%0.22635%0.352CS..EExtended strand (participates in β ladder)trans-75.6128.9173.9-61169000107.3G19 A77 E102 G103 Y267G19-I21 PolarHBondContact O-N 2.86Å; I21-A77 HydrophobicContact CG2-CB 3.86Å; I21-E102 CarbonylContact O-C 3.58Å; I21-E102 WeakPolarHBondContact O-CA 3.49Å; I21-G103 PolarHBondContact O-N 2.98Å; I21-Y267 HydrophobicContact CD1-CD1 4.03Å; I21-Y267 HydrophobicContact CD1-CG 4.03Å; I21-Y267 HydrophobicContact CG2-CD1 4.07Å; I21-Y267 HydrophobicContact CG2-CD2 4.48Å; I21-Y267 HydrophobicContact CG2-CE1 4.05Å; I21-Y267 HydrophobicContact CG2-CE2 4.42Å; I21-Y267 HydrophobicContact CG2-CG 4.29Å
22H90.4Very high70.9Confident21 Ų2167 Ų6710%0.09734%0.339CS..EExtended strand (participates in β ladder)trans-113.1122.5175.4-61.280.7000108.8K20 R78 S81K20-H22 PolarHBondContact O-CE1 3.47Å; K20-H22 VanDerWaalsContact O-CE1 3.29Å; K20-H22 PolarHBondContact O-ND1 2.98Å; H22-R78 PolarHBondContact N-O 2.97Å; H22-R78 PolarHBondContact O-N 3.35Å; H22-S81 VanDerWaalsContact CD2-CB 3.45Å; H22-S81 WeakPolarHBondContact CD2-CB 3.4Å
23T91.4Very high72.4Confident1 Ų170.6 Ų70.61%0.00636%0.358CS..EExtended strand (participates in β ladder)trans-80.3171.8-177.169.40000111.9Q25 Y76 Q100 I101 Y267 T269T23-Q25 PolarHBondContact O-N 3.44Å; T23-Q25 PolarHBondContact OG1-N 2.81Å; T23-Q25 VanDerWaalsContact OG1-N 3.14Å; T23-Q25 PolarHBondContact OG1-O 2.9Å; T23-Y76 VanDerWaalsContact CA-O 3.22Å; T23-Y76 WeakPolarHBondContact CA-O 3.28Å; T23-Q100 PolarHBondContact O-NE2 2.97Å; T23-I101 WeakPolarHBondContact CB-O 3.32Å; T23-I101 HydrophobicContact CG2-CG2 4.22Å; T23-I101 WeakPolarHBondContact CG2-O 3.04Å; T23-I101 PolarHBondContact N-O 2.91Å; T23-I101 WeakPolarHBondContact OG1-CB 3.43Å; T23-I101 PolarHBondContact OG1-O 2.9Å; T23-Y267 HydrophobicContact CG2-CE2 3.6Å; T23-Y267 WeakPolarHBondContact CG2-OH 3.47Å; T23-T269 HydrophobicContact CG2-CG2 4.23Å
24N92.3Very high73.7Confident16 Ų1667.3 Ų67.39%0.08635%0.35CS..EExtended strand (participates in β ladder)trans-83.121.7166.366.9-15.3000113.4W26 T70 H71 L74 Y76N24-W26 WeakPolarHBondContact O-CZ3 3.34Å; N24-T70 WeakPolarHBondContact O-CA 3.45Å; N24-H71 PolarHBondContact ND2-O 2.85Å; N24-H71 PolarHBondContact O-N 2.82Å; N24-L74 HydrophobicContact CB-CB 3.75Å; N24-L74 PolarHBondContact ND2-O 2.85Å; N24-Y76 PolarHBondContact N-O 2.8Å
25Q93.1Very high75.1Confident37 Ų3769.3 Ų69.317%0.17336%0.362CS..EExtended strand (participates in β ladder)trans-122.8149-177.2-56.2-176.3-19.100111.8T23 V68 F69 T70 I101T23-Q25 PolarHBondContact O-N 3.44Å; T23-Q25 PolarHBondContact OG1-N 2.81Å; T23-Q25 VanDerWaalsContact OG1-N 3.14Å; T23-Q25 PolarHBondContact OG1-O 2.9Å; Q25-V68 HydrophobicContact CB-CG1 4.05Å; Q25-F69 CarbonylContact C-O 3.54Å; Q25-F69 VanDerWaalsContact CA-O 3.3Å; Q25-F69 WeakPolarHBondContact CA-O 3.38Å; Q25-T70 HydrophobicContact CG-CG2 4.1Å; Q25-I101 HydrophobicContact CB-CB 4.49Å; Q25-I101 HydrophobicContact CB-CD1 3.81Å; Q25-I101 PolarHBondContact O-N 2.89Å
26W93.8Very high77.6Confident0 Ų065.6 Ų65.60%035%0.347CS..EExtended strand (participates in β ladder)trans-130.4131179.1-76.7-101.1000110N24 V28 F53 V68 F69 H71 L74 H85 N86 L89 V99 Q100N24-W26 WeakPolarHBondContact O-CZ3 3.34Å; W26-V28 HydrophobicContact CB-CG2 3.93Å; W26-F53 HydrophobicContact CD2-CE1 4.13Å; W26-F53 HydrophobicContact CE3-CD1 4.27Å; W26-F53 AromaticContact CE3-CE1 3.52Å; W26-F53 HydrophobicContact CE3-CE1 3.52Å; W26-F53 HydrophobicContact CE3-CZ 4.47Å; W26-F53 AromaticContact CZ3-CE1 3.77Å; W26-F53 HydrophobicContact CZ3-CE1 3.77Å; W26-V68 CarbonylContact O-C 3.58Å; W26-V68 WeakPolarHBondContact O-CA 3.29Å; W26-F69 HydrophobicContact CB-CB 4.44Å; W26-F69 PolarHBondContact N-O 2.79Å; W26-F69 PolarHBondContact O-N 3.46Å; W26-H71 HydrophobicContact CZ3-CB 3.99Å; W26-L74 HydrophobicContact CH2-CD1 3.53Å; W26-L74 HydrophobicContact CZ3-CD1 4.09Å; W26-H85 HydrophobicContact CH2-CB 4.04Å; W26-H85 HydrophobicContact CZ2-CB 3.65Å; W26-N86 PolarHBondContact NE1-OD1 3.14Å; W26-L89 HydrophobicContact CB-CD1 3.91Å; W26-L89 VanDerWaalsContact CD1-CD1 3.47Å; W26-L89 HydrophobicContact CD2-CD1 3.93Å; W26-L89 HydrophobicContact CG-CD1 3.47Å; W26-L89 VanDerWaalsContact CG-CD1 3.47Å; W26-V99 CarbonylContact C-O 3.12Å; W26-V99 VanDerWaalsContact CA-O 3.3Å; W26-V99 WeakPolarHBondContact CA-O 3.21Å; W26-Q100 VanDerWaalsContact CD1-CA 3.45Å; W26-Q100 HydrophobicContact CD2-CB 4.48Å; W26-Q100 HydrophobicContact CD2-CG 4.23Å; W26-Q100 HydrophobicContact CG-CB 4.47Å; W26-Q100 HydrophobicContact CH2-CG 4.28Å; W26-Q100 HydrophobicContact CZ2-CB 4.2Å; W26-Q100 VanDerWaalsContact CZ2-CD 3.42Å; W26-Q100 HydrophobicContact CZ2-CG 3.61Å
27L92.6Very high79.9Confident25 Ų2567.1 Ų67.113%0.13134%0.342CS..EExtended strand (participates in β ladder)trans-80.8117.6163.1-176.268.2000108.1E66 V68 A98 V99 I101 L271 Q306L27-E66 HydrophobicContact CD1-CB 4.28Å; L27-V68 HydrophobicContact CD1-CG2 4.33Å; L27-A98 WeakPolarHBondContact O-CA 3.36Å; L27-V99 PolarHBondContact N-O 3.27Å; L27-V99 PolarHBondContact O-N 2.72Å; L27-I101 HydrophobicContact CB-CG1 4.39Å; L27-L271 HydrophobicContact CD1-CD1 4.34Å; L27-L271 HydrophobicContact CD1-CD2 4.46Å; L27-L271 HydrophobicContact CD2-CD2 4.42Å; L27-Q306 HydrophobicContact CD2-CG 4.25Å; L27-Q306 VanDerWaalsContact CD2-NE2 3.29Å
28V93.5Very high82.1Confident0 Ų067.1 Ų67.10%033%0.334CS..EExtended strand (participates in β ladder)trans-119126.2-173.4-178.70000109.2W26 L30 E66 F67 F69 L89 I95 A98W26-V28 HydrophobicContact CB-CG2 3.93Å; V28-L30 HydrophobicContact CG1-CD2 3.95Å; V28-E66 CarbonylContact O-C 3.59Å; V28-E66 WeakPolarHBondContact O-CA 3.5Å; V28-F67 PolarHBondContact N-O 3.19Å; V28-F67 PolarHBondContact O-N 2.55Å; V28-F69 HydrophobicContact CB-CD1 4.21Å; V28-F69 HydrophobicContact CB-CD2 4.41Å; V28-F69 HydrophobicContact CB-CE1 4.29Å; V28-F69 HydrophobicContact CB-CE2 4.48Å; V28-F69 HydrophobicContact CB-CG 4.27Å; V28-F69 HydrophobicContact CB-CZ 4.43Å; V28-F69 HydrophobicContact CG1-CD2 4.5Å; V28-F69 HydrophobicContact CG1-CE1 4.48Å; V28-F69 HydrophobicContact CG1-CE2 4.17Å; V28-F69 HydrophobicContact CG1-CZ 4.16Å; V28-F69 HydrophobicContact CG2-CB 3.91Å; V28-F69 HydrophobicContact CG2-CD1 4.06Å; V28-F69 HydrophobicContact CG2-CD2 3.77Å; V28-F69 HydrophobicContact CG2-CE2 4.26Å; V28-F69 HydrophobicContact CG2-CG 3.65Å; V28-L89 HydrophobicContact CG2-CD2 4.34Å; V28-I95 HydrophobicContact CG1-CD1 3.68Å; V28-I95 HydrophobicContact CG1-CG1 3.86Å; V28-I95 HydrophobicContact CG1-CG2 3.9Å; V28-A98 HydrophobicContact CG1-CB 4.49Å; V28-A98 HydrophobicContact CG2-CB 3.93Å
29R92.1Very high84.1Confident64 Ų6462.5 Ų62.524%0.24232%0.319CS..EExtended strand (participates in β ladder)trans-104.2124.8173.9-171.2-177.6-74.6-161.5-12.8110.1N65 E66 V96 N97R29-N65 WeakPolarHBondContact CA-O 3.33Å; R29-E66 HydrophobicContact CB-CG 4.09Å; R29-E66 HydrophobicContact CG-CG 4.01Å; R29-E66 IonicContact CZ-OE1 3.64Å; R29-E66 IonicContact NE-OE1 2.66Å; R29-E66 PolarHBondContact NE-OE1 3.26Å; R29-E66 IonicContact NH2-OE1 3.2Å; R29-E66 PolarHBondContact NH2-OE1 3.45Å; R29-V96 HydrophobicContact CB-CB 4.34Å; R29-V96 HydrophobicContact CG-CB 4.32Å; R29-V96 PolarHBondContact O-N 2.86Å; R29-N97 WeakPolarHBondContact CB-OD1 3.48Å; R29-N97 PolarHBondContact N-O 3.4Å
30L92.1Very high85.5Confident3 Ų360.7 Ų60.72%0.01630%0.3CS..EExtended strand (participates in β ladder)trans-90.5150.5-180-57-174.8000112.2V28 A44 I47 N65 F67 S94 I95V28-L30 HydrophobicContact CG1-CD2 3.95Å; L30-A44 HydrophobicContact CD1-CB 3.74Å; L30-I47 HydrophobicContact CD1-CD1 4.27Å; L30-I47 HydrophobicContact CD2-CD1 3.91Å; L30-N65 PolarHBondContact N-O 3.08Å; L30-N65 PolarHBondContact O-ND2 2.86Å; L30-F67 HydrophobicContact CD1-CD2 3.8Å; L30-F67 HydrophobicContact CD1-CE2 3.79Å; L30-F67 HydrophobicContact CG-CD2 4.01Å; L30-F67 HydrophobicContact CG-CE2 4.28Å; L30-S94 CarbonylContact C-O 3.59Å; L30-S94 WeakPolarHBondContact CA-O 3.44Å; L30-I95 HydrophobicContact CD2-CG1 3.86Å
31K90.4Very high86.2Confident125 Ų12558.8 Ų58.854%0.54329%0.291SS..  trans-76.6127.6167.3-66.4-178.9-170.31680108.5P93 S94 V96K31-P93 VanDerWaalsContact CD-O 3.25Å; K31-P93 WeakPolarHBondContact CD-O 3.37Å; K31-P93 VanDerWaalsContact CE-O 3.23Å; K31-P93 WeakPolarHBondContact CE-O 3.3Å; K31-P93 PolarHBondContact NZ-O 3.11Å; K31-S94 PolarHBondContact N-O 3.34Å; K31-V96 HydrophobicContact CB-CG2 4.33Å; K31-V96 HydrophobicContact CG-CG2 3.47Å; K31-V96 VanDerWaalsContact CG-CG2 3.47Å
32H79.7Confident86.4Confident56 Ų5663.6 Ų63.626%0.25931%0.307SS..  trans-155.4145.3173.8-171.157.5000111.2G34 E39 L40H32-G34 PolarHBondContact CD2-N 3.43Å; H32-G34 PolarHBondContact CD2-O 3.07Å; H32-G34 WeakPolarHBondContact NE2-CA 3.24Å; H32-G34 PolarHBondContact NE2-N 3.17Å; H32-G34 PolarHBondContact NE2-O 3.31Å; H32-E39 IonicContact CE1-OE2 2.9Å; H32-L40 HydrophobicContact CB-CD2 3.47Å; H32-L40 VanDerWaalsContact CB-CD2 3.47Å; H32-L40 HydrophobicContact CB-CG 4.43Å; H32-L40 VanDerWaalsContact CG-CD2 3.48Å
33N68.3Low86.5Confident179 Ų17964.4 Ų64.496%0.95732%0.315SS*.SBendtrans-106.612-175.3-70-11.3000112.8
34G68.3Low86.5Confident33 Ų3364.4 Ų64.434%0.3431%0.314SS..SBendtrans-142.2-176.8-176.600000112.5H32H32-G34 PolarHBondContact CD2-N 3.43Å; H32-G34 PolarHBondContact CD2-O 3.07Å; H32-G34 WeakPolarHBondContact NE2-CA 3.24Å; H32-G34 PolarHBondContact NE2-N 3.17Å; H32-G34 PolarHBondContact NE2-O 3.31Å
35N68.8Low86.6Confident162 Ų16265.6 Ų65.687%0.86632%0.321SS*.  trans-115.514.5-179.3-68.6-11.7000112.5R37N35-R37 PolarHBondContact O-N 2.75Å
36D83.4Confident86.6Confident74 Ų7470 Ų7040%0.39634%0.342SS..  trans-77.1104.8178.9-173.7-10000110.6D38 E39 L40D36-D38 VanDerWaalsContact C-N 3.3Å; D36-D38 PolarHBondContact O-N 3.07Å; D36-D38 PolarHBondContact OD1-N 2.79Å; D36-E39 HydrophobicContact CB-CB 3.9Å; D36-E39 PolarHBondContact O-N 3.21Å; D36-E39 PolarHBondContact OD1-N 3.18Å; D36-L40 WeakPolarHBondContact O-CG 3.46Å; D36-L40 PolarHBondContact O-N 3.42Å
37R82.2Confident86.7Confident122 Ų12270.7 Ų70.746%0.4635%0.345SS..Hα-helixtrans-64.7-31.7179.9-166.5176-176.9-164.4-1112.5N35 K41 N60N35-R37 PolarHBondContact O-N 2.75Å; R37-K41 WeakPolarHBondContact O-CB 3.4Å; R37-K41 VanDerWaalsContact O-CG 3.3Å; R37-K41 WeakPolarHBondContact O-CG 3.2Å; R37-K41 PolarHBondContact O-N 3.02Å; R37-N60 PolarHBondContact NH2-OD1 3.43Å
38D86.3Confident86.8Confident103 Ų10369.5 Ų69.555%0.55134%0.339SS*.Hα-helixtrans-78.9-32.8-178.3-71.4-23000111.6D36 R42D36-D38 VanDerWaalsContact C-N 3.3Å; D36-D38 PolarHBondContact O-N 3.07Å; D36-D38 PolarHBondContact OD1-N 2.79Å; D38-R42 WeakPolarHBondContact O-CG 3.43Å; D38-R42 PolarHBondContact O-N 2.81Å; D38-R42 VanDerWaalsContact O-N 3.11Å; D38-R42 PolarHBondContact O-NE 3.17Å
39E88.1Confident86.8Confident87 Ų8778.5 Ų78.541%0.40737%0.373SS..Hα-helixtrans-65.2-45.1168.6-169-176.5173.300111.5H32 D36 K41 R42 S43H32-E39 IonicContact CE1-OE2 2.9Å; D36-E39 HydrophobicContact CB-CB 3.9Å; D36-E39 PolarHBondContact O-N 3.21Å; D36-E39 PolarHBondContact OD1-N 3.18Å; E39-K41 PolarHBondContact O-N 3.32Å; E39-R42 PolarHBondContact O-N 3.14Å; E39-S43 WeakPolarHBondContact O-CB 3.21Å; E39-S43 PolarHBondContact O-N 2.74Å; E39-S43 PolarHBondContact O-OG 3.36Å
40L88.6Confident87Confident4 Ų482.1 Ų82.12%0.02139%0.393CS..Hα-helixtrans-59.5-46.1176-80.5170.8000112.2H32 D36 S43 A44 P64 N65 F67H32-L40 HydrophobicContact CB-CD2 3.47Å; H32-L40 VanDerWaalsContact CB-CD2 3.47Å; H32-L40 HydrophobicContact CB-CG 4.43Å; H32-L40 VanDerWaalsContact CG-CD2 3.48Å; D36-L40 WeakPolarHBondContact O-CG 3.46Å; D36-L40 PolarHBondContact O-N 3.42Å; L40-S43 PolarHBondContact O-N 3.17Å; L40-A44 WeakPolarHBondContact O-CB 3.38Å; L40-A44 PolarHBondContact O-N 2.79Å; L40-P64 HydrophobicContact CD1-CB 4.36Å; L40-P64 WeakPolarHBondContact CD1-O 3.34Å; L40-N65 HydrophobicContact CD1-CB 4.33Å; L40-N65 HydrophobicContact CD2-CB 4.06Å; L40-F67 HydrophobicContact CB-CE2 4.27Å; L40-F67 HydrophobicContact CB-CZ 3.92Å
41K89.4Confident87.1Confident78 Ų7883.4 Ų83.434%0.33940%0.399SS..Hα-helixtrans-60.6-45.2176.4-78.7174.1177.5-179.40112.3R37 E39 A44 N45 F67R37-K41 WeakPolarHBondContact O-CB 3.4Å; R37-K41 VanDerWaalsContact O-CG 3.3Å; R37-K41 WeakPolarHBondContact O-CG 3.2Å; R37-K41 PolarHBondContact O-N 3.02Å; E39-K41 PolarHBondContact O-N 3.32Å; K41-A44 PolarHBondContact O-N 2.96Å; K41-N45 WeakPolarHBondContact O-CB 3.45Å; K41-N45 PolarHBondContact O-N 2.8Å; K41-N45 PolarHBondContact O-ND2 3.41Å; K41-N45 PolarHBondContact O-OD1 3.2Å; K41-F67 HydrophobicContact CG-CE1 3.99Å; K41-F67 HydrophobicContact CG-CZ 4.44Å
42R90.2Very high87.3Confident146 Ų14679.3 Ų79.355%0.55139%0.393SS*.Hα-helixtrans-60.9-48.3176.5-78.7-179-75.1150.3-5.8111.1D38 E39 A44 N45 E46D38-R42 WeakPolarHBondContact O-CG 3.43Å; D38-R42 PolarHBondContact O-N 2.81Å; D38-R42 VanDerWaalsContact O-N 3.11Å; D38-R42 PolarHBondContact O-NE 3.17Å; E39-R42 PolarHBondContact O-N 3.14Å; R42-A44 VanDerWaalsContact C-N 3.34Å; R42-A44 PolarHBondContact O-N 3.29Å; R42-N45 PolarHBondContact O-N 2.88Å; R42-E46 WeakPolarHBondContact O-CG 3.38Å; R42-E46 PolarHBondContact O-N 3.4Å
43S91.3Very high88Confident38 Ų3876.9 Ų76.927%0.26638%0.381SS..Hα-helixtrans-59.1-44.1177.4-57.90000111.9E39 L40 N45 E46 I47E39-S43 WeakPolarHBondContact O-CB 3.21Å; E39-S43 PolarHBondContact O-N 2.74Å; E39-S43 PolarHBondContact O-OG 3.36Å; L40-S43 PolarHBondContact O-N 3.17Å; S43-N45 PolarHBondContact O-N 2.9Å; S43-E46 PolarHBondContact O-N 2.94Å; S43-I47 WeakPolarHBondContact O-CB 3.49Å; S43-I47 WeakPolarHBondContact O-CD1 3.37Å; S43-I47 WeakPolarHBondContact O-CG1 3.33Å; S43-I47 PolarHBondContact O-N 2.95Å
44A92.4Very high89.2Confident0 Ų072.3 Ų72.30%036%0.356CS..Hα-helixtrans-60-45.1176.300000112L30 L40 K41 R42 A48 T55 F67 F69L30-A44 HydrophobicContact CD1-CB 3.74Å; L40-A44 WeakPolarHBondContact O-CB 3.38Å; L40-A44 PolarHBondContact O-N 2.79Å; K41-A44 PolarHBondContact O-N 2.96Å; R42-A44 VanDerWaalsContact C-N 3.34Å; R42-A44 PolarHBondContact O-N 3.29Å; A44-A48 WeakPolarHBondContact O-CB 3.45Å; A44-A48 PolarHBondContact O-N 3.44Å; A44-T55 HydrophobicContact CB-CG2 4.22Å; A44-F67 HydrophobicContact CB-CB 4.31Å; A44-F67 HydrophobicContact CB-CD1 3.62Å; A44-F67 HydrophobicContact CB-CD2 3.69Å; A44-F67 HydrophobicContact CB-CE1 3.78Å; A44-F67 HydrophobicContact CB-CE2 3.84Å; A44-F67 HydrophobicContact CB-CG 3.58Å; A44-F67 HydrophobicContact CB-CZ 3.9Å; A44-F69 HydrophobicContact CB-CE1 4.25Å; A44-F69 WeakPolarHBondContact O-CZ 3.25Å
45N93.8Very high90.2Very high42 Ų4272 Ų7223%0.22535%0.347CS..Hα-helixtrans-63.9-40.4178.7-68.2-17.6000112.2K41 R42 S43 R49 T55K41-N45 WeakPolarHBondContact O-CB 3.45Å; K41-N45 PolarHBondContact O-N 2.8Å; K41-N45 PolarHBondContact O-ND2 3.41Å; K41-N45 PolarHBondContact O-OD1 3.2Å; R42-N45 PolarHBondContact O-N 2.88Å; S43-N45 PolarHBondContact O-N 2.9Å; N45-R49 WeakPolarHBondContact O-CB 3.24Å; N45-R49 VanDerWaalsContact O-CG 3.23Å; N45-R49 WeakPolarHBondContact O-CG 3.45Å; N45-R49 PolarHBondContact O-N 2.94Å; N45-R49 VanDerWaalsContact O-N 3.08Å; N45-T55 WeakPolarHBondContact OD1-CB 3.49Å; N45-T55 WeakPolarHBondContact OD1-CG2 3.43Å; N45-T55 PolarHBondContact OD1-OG1 3.06Å
46E94.2Very high90.5Very high129 Ų12967.8 Ų67.860%0.60332%0.324SS*.Hα-helixtrans-65.8-50.8177.3-73173.7-170.900111.5R42 S43 A48 R49 E50R42-E46 WeakPolarHBondContact O-CG 3.38Å; R42-E46 PolarHBondContact O-N 3.4Å; S43-E46 PolarHBondContact O-N 2.94Å; E46-A48 VanDerWaalsContact C-N 3.34Å; E46-A48 PolarHBondContact O-N 2.66Å; E46-R49 PolarHBondContact O-N 2.95Å; E46-E50 WeakPolarHBondContact O-CB 3.39Å; E46-E50 PolarHBondContact O-N 3.2Å
47I94.3Very high89.2Confident14 Ų1470.8 Ų70.87%0.07234%0.341CS..Hα-helixtrans-62.3-42178.7-63.2164000110.9L30 S43 E50 L51 F69 I95L30-I47 HydrophobicContact CD1-CD1 4.27Å; L30-I47 HydrophobicContact CD2-CD1 3.91Å; S43-I47 WeakPolarHBondContact O-CB 3.49Å; S43-I47 WeakPolarHBondContact O-CD1 3.37Å; S43-I47 WeakPolarHBondContact O-CG1 3.33Å; S43-I47 PolarHBondContact O-N 2.95Å; I47-E50 PolarHBondContact O-N 3.11Å; I47-L51 HydrophobicContact CG2-CD1 3.94Å; I47-L51 WeakPolarHBondContact O-CB 3.32Å; I47-L51 WeakPolarHBondContact O-CG 3.33Å; I47-L51 PolarHBondContact O-N 2.84Å; I47-F69 HydrophobicContact CB-CZ 4.44Å; I47-F69 HydrophobicContact CG2-CE2 4.06Å; I47-F69 HydrophobicContact CG2-CZ 4.35Å; I47-I95 HydrophobicContact CG2-CD1 4Å; I47-I95 HydrophobicContact CG2-CG1 4.34Å
48A94.9Very high87.8Confident1 Ų171.3 Ų71.31%0.00835%0.348CS..Hα-helixtrans-58.9-50.6176.700000110.5A44 E46 E50 L51 G52 F53 T55 F69A44-A48 WeakPolarHBondContact O-CB 3.45Å; A44-A48 PolarHBondContact O-N 3.44Å; E46-A48 VanDerWaalsContact C-N 3.34Å; E46-A48 PolarHBondContact O-N 2.66Å; A48-E50 PolarHBondContact O-N 3.4Å; A48-L51 CarbonylContact O-C 3.19Å; A48-L51 PolarHBondContact O-N 3.42Å; A48-G52 PolarHBondContact O-N 3.35Å; A48-G52 VanDerWaalsContact O-N 3.07Å; A48-F53 CarbonylContact C-O 3.55Å; A48-F53 HydrophobicContact CB-CB 4.02Å; A48-F53 WeakPolarHBondContact O-CA 3.43Å; A48-F53 PolarHBondContact O-N 2.88Å; A48-F53 VanDerWaalsContact O-O 3.13Å; A48-T55 HydrophobicContact CB-CG2 3.72Å; A48-F69 HydrophobicContact CB-CD1 4.24Å; A48-F69 HydrophobicContact CB-CD2 3.99Å; A48-F69 HydrophobicContact CB-CE1 4.07Å; A48-F69 HydrophobicContact CB-CE2 3.82Å; A48-F69 HydrophobicContact CB-CG 4.21Å; A48-F69 HydrophobicContact CB-CZ 3.85Å
49R95Very high86.2Confident189 Ų18968.1 Ų68.171%0.71333%0.33SS*.Hα-helixtrans-60.9-43.8178.4-73.6172.9-170.7167.53.7112.3N45 E46 L51 G52 F53N45-R49 WeakPolarHBondContact O-CB 3.24Å; N45-R49 VanDerWaalsContact O-CG 3.23Å; N45-R49 WeakPolarHBondContact O-CG 3.45Å; N45-R49 PolarHBondContact O-N 2.94Å; N45-R49 VanDerWaalsContact O-N 3.08Å; E46-R49 PolarHBondContact O-N 2.95Å; R49-L51 PolarHBondContact O-N 3.33Å; R49-G52 PolarHBondContact O-N 2.92Å; R49-F53 PolarHBondContact N-O 3.47Å
50E94.9Very high84.7Confident140 Ų14070.3 Ų70.365%0.65434%0.344SS*.Hα-helixtrans-54.4-42.3175.9-177.5-172.2152.200111.4E46 I47 A48 H92E46-E50 WeakPolarHBondContact O-CB 3.39Å; E46-E50 PolarHBondContact O-N 3.2Å; I47-E50 PolarHBondContact O-N 3.11Å; A48-E50 PolarHBondContact O-N 3.4Å; E50-H92 IonicContact OE1-NE2 3.81Å; E50-H92 IonicContact OE2-NE2 3.66Å
51L95Very high83.4Confident30 Ų3071.5 Ų71.516%0.15735%0.349CS..THydrogen-bonded Turntrans-89.81.5-176.4-63.2177.7000114.1I47 A48 R49 F53 L89 H92 I95I47-L51 HydrophobicContact CG2-CD1 3.94Å; I47-L51 WeakPolarHBondContact O-CB 3.32Å; I47-L51 WeakPolarHBondContact O-CG 3.33Å; I47-L51 PolarHBondContact O-N 2.84Å; A48-L51 CarbonylContact O-C 3.19Å; A48-L51 PolarHBondContact O-N 3.42Å; R49-L51 PolarHBondContact O-N 3.33Å; L51-F53 HydrophobicContact CB-CD2 3.66Å; L51-F53 HydrophobicContact CB-CE2 3.86Å; L51-F53 VanDerWaalsContact O-CD2 3.25Å; L51-F53 WeakPolarHBondContact O-CD2 3.44Å; L51-F53 VanDerWaalsContact O-CE2 3.24Å; L51-F53 WeakPolarHBondContact O-CE2 3.15Å; L51-L89 HydrophobicContact CD1-CD2 3.71Å; L51-H92 HydrophobicContact CD1-CB 4.22Å; L51-I95 HydrophobicContact CD1-CD1 4.13Å
52G93.9Very high82.5Confident39 Ų3969.6 Ų69.640%0.40235%0.352SS..THydrogen-bonded Turntrans84.324.2179.400000115.1A48 R49 H71A48-G52 PolarHBondContact O-N 3.35Å; A48-G52 VanDerWaalsContact O-N 3.07Å; R49-G52 PolarHBondContact O-N 2.92Å; G52-H71 PolarHBondContact O-CD2 2.88Å
53F95.9Very high82Confident5 Ų567.4 Ų67.42%0.02235%0.348CS..  trans-112.2163.1178.4-62-100.1000111.4W26 A48 R49 L51 F69 T70 H71 H85 L89W26-F53 HydrophobicContact CD2-CE1 4.13Å; W26-F53 HydrophobicContact CE3-CD1 4.27Å; W26-F53 AromaticContact CE3-CE1 3.52Å; W26-F53 HydrophobicContact CE3-CE1 3.52Å; W26-F53 HydrophobicContact CE3-CZ 4.47Å; W26-F53 AromaticContact CZ3-CE1 3.77Å; W26-F53 HydrophobicContact CZ3-CE1 3.77Å; A48-F53 CarbonylContact C-O 3.55Å; A48-F53 HydrophobicContact CB-CB 4.02Å; A48-F53 WeakPolarHBondContact O-CA 3.43Å; A48-F53 PolarHBondContact O-N 2.88Å; A48-F53 VanDerWaalsContact O-O 3.13Å; R49-F53 PolarHBondContact N-O 3.47Å; L51-F53 HydrophobicContact CB-CD2 3.66Å; L51-F53 HydrophobicContact CB-CE2 3.86Å; L51-F53 VanDerWaalsContact O-CD2 3.25Å; L51-F53 WeakPolarHBondContact O-CD2 3.44Å; L51-F53 VanDerWaalsContact O-CE2 3.24Å; L51-F53 WeakPolarHBondContact O-CE2 3.15Å; F53-F69 HydrophobicContact CB-CB 4.05Å; F53-F69 HydrophobicContact CB-CD2 4.2Å; F53-F69 HydrophobicContact CB-CG 4.36Å; F53-F69 HydrophobicContact CD1-CB 3.88Å; F53-F69 HydrophobicContact CG-CB 4.1Å; F53-F69 HydrophobicContact CG-CD2 4.28Å; F53-T70 WeakPolarHBondContact CA-O 3.32Å; F53-H71 HydrophobicContact CD1-CB 3.75Å; F53-H71 HydrophobicContact CE1-CB 3.64Å; F53-H71 HydrophobicContact CZ-CB 4.44Å; F53-H85 HydrophobicContact CZ-CB 4.07Å; F53-H85 AromaticContact CZ-CD2 3.64Å; F53-L89 HydrophobicContact CD2-CD2 4.34Å; F53-L89 HydrophobicContact CE1-CD1 4.11Å; F53-L89 HydrophobicContact CE2-CD1 4.32Å; F53-L89 HydrophobicContact CE2-CD2 3.97Å; F53-L89 HydrophobicContact CE2-CG 4.16Å; F53-L89 HydrophobicContact CZ-CD1 3.75Å; F53-L89 HydrophobicContact CZ-CD2 4.22Å; F53-L89 HydrophobicContact CZ-CG 4.06Å
54I93.2Very high81.6Confident83 Ų8369.5 Ų69.543%0.42636%0.36SS..EExtended strand (participates in β ladder)trans-112.1149.7162.162.6173.9000108.9F69 T70 I72I54-F69 CarbonylContact O-C 3.57Å; I54-F69 WeakPolarHBondContact O-CA 3.47Å; I54-T70 PolarHBondContact N-O 3.47Å; I54-T70 PolarHBondContact O-N 3.29Å; I54-I72 HydrophobicContact CD1-CG2 3.82Å; I54-I72 HydrophobicContact CG1-CG2 4.22Å
55T88.6Confident81.3Confident25 Ų2571.1 Ų71.115%0.15337%0.369CS..EExtended strand (participates in β ladder)trans-86.4145169.649.10000109.7A44 N45 A48 V68 F69A44-T55 HydrophobicContact CB-CG2 4.22Å; N45-T55 WeakPolarHBondContact OD1-CB 3.49Å; N45-T55 WeakPolarHBondContact OD1-CG2 3.43Å; N45-T55 PolarHBondContact OD1-OG1 3.06Å; A48-T55 HydrophobicContact CB-CG2 3.72Å; T55-V68 WeakPolarHBondContact CA-O 3.34Å; T55-F69 HydrophobicContact CG2-CD1 3.95Å; T55-F69 HydrophobicContact CG2-CE1 3.76Å
56L75.2Confident81.2Confident74 Ų7469.8 Ų69.839%0.38736%0.362SS..  trans-84.5129161.7-62.6176.6000108.1E58 V68L56-E58 PolarHBondContact O-N 3.01Å; L56-V68 HydrophobicContact CB-CB 4.43Å; L56-V68 HydrophobicContact CD1-CB 4.22Å; L56-V68 HydrophobicContact CD1-CG1 3.81Å; L56-V68 HydrophobicContact CG-CG1 4.41Å; L56-V68 PolarHBondContact N-O 2.87Å; L56-V68 VanDerWaalsContact N-O 3.07Å
57N55.4Low81Confident138 Ų13864.8 Ų64.874%0.73834%0.338SS*.THydrogen-bonded Turntrans-71.6-13.8-177.7-76.1-29.6000113.4
58E53.4Low80.8Confident133 Ų13364.3 Ų64.362%0.62134%0.336SS*.THydrogen-bonded Turntrans-119.127.2-160.3-67.4-176.8169.200115.2L56 N60L56-E58 PolarHBondContact O-N 3.01Å; E58-N60 PolarHBondContact O-N 2.94Å; E58-N60 VanDerWaalsContact O-N 3.13Å
59H53.4Low80.8Confident35 Ų3564.3 Ų64.316%0.16234%0.335CS..  trans-82.589.1163.4-154.839.4000109.5Y61 V68H59-Y61 PolarHBondContact CD2-O 2.83Å; H59-Y61 PolarHBondContact NE2-O 3.19Å; H59-Y61 VanDerWaalsContact NE2-O 3.08Å; H59-Y61 PolarHBondContact O-N 3.49Å; H59-V68 HydrophobicContact CB-CG2 4.1Å
60N55.7Low80.7Confident133 Ų13355.9 Ų55.971%0.71131%0.305SS*.  trans-82.212.8174.4-80.8-32.1000113.3R37 E58R37-N60 PolarHBondContact NH2-OD1 3.43Å; E58-N60 PolarHBondContact O-N 2.94Å; E58-N60 VanDerWaalsContact O-N 3.13Å
61Y62.3Low80.6Confident29 Ų2950.8 Ų50.811%0.11428%0.281CS..SBendtrans-128.5145.8-173.7-179.2-95.3000110H59 A274 A278 Q306 R309 A310H59-Y61 PolarHBondContact CD2-O 2.83Å; H59-Y61 PolarHBondContact NE2-O 3.19Å; H59-Y61 VanDerWaalsContact NE2-O 3.08Å; H59-Y61 PolarHBondContact O-N 3.49Å; Y61-A274 HydrophobicContact CD1-CB 3.79Å; Y61-A274 HydrophobicContact CE1-CB 3.47Å; Y61-A274 VanDerWaalsContact CE1-CB 3.47Å; Y61-A278 HydrophobicContact CD2-CB 3.62Å; Y61-A278 HydrophobicContact CE2-CB 3.88Å; Y61-Q306 HydrophobicContact CE1-CB 4.03Å; Y61-Q306 PolarHBondContact OH-O 2.93Å; Y61-R309 WeakPolarHBondContact OH-CB 3.26Å; Y61-A310 HydrophobicContact CE2-CB 3.74Å; Y61-A310 WeakPolarHBondContact OH-CA 2.94Å; Y61-A310 WeakPolarHBondContact OH-CB 3.11Å; Y61-A310 PolarHBondContact OH-N 2.93Å
62G69.3Low80.3Confident39 Ų3955.7 Ų55.740%0.40231%0.306SS..SBendtrans100.9-173.4-174.800000114.3
63E79.8Confident80Confident99 Ų9956.8 Ų56.846%0.46332%0.317SS..  trans-69.1150.5179.2-65-72.4166.200111.1N65 E66E63-N65 VanDerWaalsContact CB-OD1 3.26Å; E63-N65 WeakPolarHBondContact CB-OD1 3.39Å; E63-N65 PolarHBondContact O-N 2.71Å; E63-E66 HydrophobicContact CB-CG 3.99Å; E63-E66 PolarHBondContact N-OE2 3.03Å; E63-E66 WeakPolarHBondContact O-CB 3.27Å; E63-E66 PolarHBondContact O-N 2.91Å
64P82.2Confident79.7Confident82 Ų8257.9 Ų57.953%0.53232%0.323SS..THydrogen-bonded Turntrans-55.3-23.6-179-26.934.6000115.2L40L40-P64 HydrophobicContact CD1-CB 4.36Å; L40-P64 WeakPolarHBondContact CD1-O 3.34Å
65N88Confident79.4Confident35 Ų3557.6 Ų57.619%0.18733%0.327CS..THydrogen-bonded Turntrans-99.811.3179.366.6-23.6000114.1R29 L30 L40 E63R29-N65 WeakPolarHBondContact CA-O 3.33Å; L30-N65 PolarHBondContact N-O 3.08Å; L30-N65 PolarHBondContact O-ND2 2.86Å; L40-N65 HydrophobicContact CD1-CB 4.33Å; L40-N65 HydrophobicContact CD2-CB 4.06Å; E63-N65 VanDerWaalsContact CB-OD1 3.26Å; E63-N65 WeakPolarHBondContact CB-OD1 3.39Å; E63-N65 PolarHBondContact O-N 2.71Å
66E89.7Confident79.2Confident14 Ų1461.5 Ų61.57%0.06534%0.34CS..EExtended strand (participates in β ladder)trans-97.4135.4174.1-73.4177.6158.800111.4L27 V28 R29 E63 R309L27-E66 HydrophobicContact CD1-CB 4.28Å; V28-E66 CarbonylContact O-C 3.59Å; V28-E66 WeakPolarHBondContact O-CA 3.5Å; R29-E66 HydrophobicContact CB-CG 4.09Å; R29-E66 HydrophobicContact CG-CG 4.01Å; R29-E66 IonicContact CZ-OE1 3.64Å; R29-E66 IonicContact NE-OE1 2.66Å; R29-E66 PolarHBondContact NE-OE1 3.26Å; R29-E66 IonicContact NH2-OE1 3.2Å; R29-E66 PolarHBondContact NH2-OE1 3.45Å; E63-E66 HydrophobicContact CB-CG 3.99Å; E63-E66 PolarHBondContact N-OE2 3.03Å; E63-E66 WeakPolarHBondContact O-CB 3.27Å; E63-E66 PolarHBondContact O-N 2.91Å; E66-R309 IonicContact OE1-NH1 3.27Å; E66-R309 IonicContact OE2-NH1 2.72Å
67F90.2Very high79.6Confident24 Ų2459.6 Ų59.611%0.10534%0.335CS..EExtended strand (participates in β ladder)trans-140151-176.8-65.2-86.7000110.8V28 L30 L40 K41 A44 F69V28-F67 PolarHBondContact N-O 3.19Å; V28-F67 PolarHBondContact O-N 2.55Å; L30-F67 HydrophobicContact CD1-CD2 3.8Å; L30-F67 HydrophobicContact CD1-CE2 3.79Å; L30-F67 HydrophobicContact CG-CD2 4.01Å; L30-F67 HydrophobicContact CG-CE2 4.28Å; L40-F67 HydrophobicContact CB-CE2 4.27Å; L40-F67 HydrophobicContact CB-CZ 3.92Å; K41-F67 HydrophobicContact CG-CE1 3.99Å; K41-F67 HydrophobicContact CG-CZ 4.44Å; A44-F67 HydrophobicContact CB-CB 4.31Å; A44-F67 HydrophobicContact CB-CD1 3.62Å; A44-F67 HydrophobicContact CB-CD2 3.69Å; A44-F67 HydrophobicContact CB-CE1 3.78Å; A44-F67 HydrophobicContact CB-CE2 3.84Å; A44-F67 HydrophobicContact CB-CG 3.58Å; A44-F67 HydrophobicContact CB-CZ 3.9Å; F67-F69 HydrophobicContact CB-CD1 4.13Å; F67-F69 HydrophobicContact CB-CE1 3.8Å
68V91.8Very high81.1Confident4 Ų455.8 Ų55.82%0.02431%0.31CS..EExtended strand (participates in β ladder)trans-99.1115.7173.4-176.30000109.7Q25 W26 L27 T55 L56 H59 I101 L271Q25-V68 HydrophobicContact CB-CG1 4.05Å; W26-V68 CarbonylContact O-C 3.58Å; W26-V68 WeakPolarHBondContact O-CA 3.29Å; L27-V68 HydrophobicContact CD1-CG2 4.33Å; T55-V68 WeakPolarHBondContact CA-O 3.34Å; L56-V68 HydrophobicContact CB-CB 4.43Å; L56-V68 HydrophobicContact CD1-CB 4.22Å; L56-V68 HydrophobicContact CD1-CG1 3.81Å; L56-V68 HydrophobicContact CG-CG1 4.41Å; L56-V68 PolarHBondContact N-O 2.87Å; L56-V68 VanDerWaalsContact N-O 3.07Å; H59-V68 HydrophobicContact CB-CG2 4.1Å; V68-I101 HydrophobicContact CG1-CD1 4Å; V68-L271 HydrophobicContact CG2-CD1 3.45Å; V68-L271 VanDerWaalsContact CG2-CD1 3.45Å
69F94.2Very high82.5Confident0 Ų052.1 Ų52.10%031%0.308CS..EExtended strand (participates in β ladder)trans-98.3126176.4-75.820.6000109.3Q25 W26 V28 A44 I47 A48 F53 I54 T55 F67 L89Q25-F69 CarbonylContact C-O 3.54Å; Q25-F69 VanDerWaalsContact CA-O 3.3Å; Q25-F69 WeakPolarHBondContact CA-O 3.38Å; W26-F69 HydrophobicContact CB-CB 4.44Å; W26-F69 PolarHBondContact N-O 2.79Å; W26-F69 PolarHBondContact O-N 3.46Å; V28-F69 HydrophobicContact CB-CD1 4.21Å; V28-F69 HydrophobicContact CB-CD2 4.41Å; V28-F69 HydrophobicContact CB-CE1 4.29Å; V28-F69 HydrophobicContact CB-CE2 4.48Å; V28-F69 HydrophobicContact CB-CG 4.27Å; V28-F69 HydrophobicContact CB-CZ 4.43Å; V28-F69 HydrophobicContact CG1-CD2 4.5Å; V28-F69 HydrophobicContact CG1-CE1 4.48Å; V28-F69 HydrophobicContact CG1-CE2 4.17Å; V28-F69 HydrophobicContact CG1-CZ 4.16Å; V28-F69 HydrophobicContact CG2-CB 3.91Å; V28-F69 HydrophobicContact CG2-CD1 4.06Å; V28-F69 HydrophobicContact CG2-CD2 3.77Å; V28-F69 HydrophobicContact CG2-CE2 4.26Å; V28-F69 HydrophobicContact CG2-CG 3.65Å; A44-F69 HydrophobicContact CB-CE1 4.25Å; A44-F69 WeakPolarHBondContact O-CZ 3.25Å; I47-F69 HydrophobicContact CB-CZ 4.44Å; I47-F69 HydrophobicContact CG2-CE2 4.06Å; I47-F69 HydrophobicContact CG2-CZ 4.35Å; A48-F69 HydrophobicContact CB-CD1 4.24Å; A48-F69 HydrophobicContact CB-CD2 3.99Å; A48-F69 HydrophobicContact CB-CE1 4.07Å; A48-F69 HydrophobicContact CB-CE2 3.82Å; A48-F69 HydrophobicContact CB-CG 4.21Å; A48-F69 HydrophobicContact CB-CZ 3.85Å; F53-F69 HydrophobicContact CB-CB 4.05Å; F53-F69 HydrophobicContact CB-CD2 4.2Å; F53-F69 HydrophobicContact CB-CG 4.36Å; F53-F69 HydrophobicContact CD1-CB 3.88Å; F53-F69 HydrophobicContact CG-CB 4.1Å; F53-F69 HydrophobicContact CG-CD2 4.28Å; I54-F69 CarbonylContact O-C 3.57Å; I54-F69 WeakPolarHBondContact O-CA 3.47Å; T55-F69 HydrophobicContact CG2-CD1 3.95Å; T55-F69 HydrophobicContact CG2-CE1 3.76Å; F67-F69 HydrophobicContact CB-CD1 4.13Å; F67-F69 HydrophobicContact CB-CE1 3.8Å; F69-L89 HydrophobicContact CD2-CD2 3.74Å; F69-L89 HydrophobicContact CE2-CD2 4.18Å
70T92.9Very high84.1Confident12 Ų1254.8 Ų54.87%0.07433%0.327CS..EExtended strand (participates in β ladder)trans-113.2130.7-179.4-57.40000110.2N24 Q25 F53 I54N24-T70 WeakPolarHBondContact O-CA 3.45Å; Q25-T70 HydrophobicContact CG-CG2 4.1Å; F53-T70 WeakPolarHBondContact CA-O 3.32Å; I54-T70 PolarHBondContact N-O 3.47Å; I54-T70 PolarHBondContact O-N 3.29Å
71H93.5Very high85.8Confident34 Ų3450.9 Ų50.916%0.15731%0.309CS..  trans-100105.3176.9-168.8-74.2000110.9N24 W26 G52 F53 G73 L74 H85N24-H71 PolarHBondContact ND2-O 2.85Å; N24-H71 PolarHBondContact O-N 2.82Å; W26-H71 HydrophobicContact CZ3-CB 3.99Å; G52-H71 PolarHBondContact O-CD2 2.88Å; F53-H71 HydrophobicContact CD1-CB 3.75Å; F53-H71 HydrophobicContact CE1-CB 3.64Å; F53-H71 HydrophobicContact CZ-CB 4.44Å; H71-G73 PolarHBondContact ND1-N 2.9Å; H71-G73 VanDerWaalsContact ND1-N 3.16Å; H71-G73 PolarHBondContact O-N 3.41Å; H71-L74 HydrophobicContact CB-CB 4.5Å; H71-L74 HydrophobicContact CB-CD1 4.14Å; H71-L74 HydrophobicContact CB-CG 4.35Å; H71-L74 PolarHBondContact ND1-N 2.78Å; H71-L74 PolarHBondContact O-N 3.02Å; H71-L74 VanDerWaalsContact O-N 3.14Å; H71-H85 AromaticContact CD2-CD2 3.69Å; H71-H85 AromaticContact CD2-NE2 3.42Å; H71-H85 PolarHBondContact CD2-NE2 3.34Å; H71-H85 AromaticContact CE1-NE2 3.97Å; H71-H85 AromaticContact NE2-NE2 3.32Å; H71-H85 PolarHBondContact NE2-NE2 2.88Å
72I87.9Confident87.1Confident132 Ų13249.8 Ų49.868%0.67731%0.306SS*.THydrogen-bonded Turntrans-63.2-25.9-175.756.5166000114.3I54 L74I54-I72 HydrophobicContact CD1-CG2 3.82Å; I54-I72 HydrophobicContact CG1-CG2 4.22Å; I72-L74 VanDerWaalsContact C-N 3.3Å; I72-L74 PolarHBondContact O-N 2.9Å
73G88.5Confident88.2Confident62 Ų6256 Ų5664%0.63932%0.319SS*.THydrogen-bonded Turntrans-81.3-3.7178.900000114.8H71H71-G73 PolarHBondContact ND1-N 2.9Å; H71-G73 VanDerWaalsContact ND1-N 3.16Å; H71-G73 PolarHBondContact O-N 3.41Å
74L88.8Confident88.9Confident29 Ų2956 Ų5615%0.15232%0.321CS..SBendtrans-103.2144.4177.4-73.3179.5000110.4N24 W26 H71 I72N24-L74 HydrophobicContact CB-CB 3.75Å; N24-L74 PolarHBondContact ND2-O 2.85Å; W26-L74 HydrophobicContact CH2-CD1 3.53Å; W26-L74 HydrophobicContact CZ3-CD1 4.09Å; H71-L74 HydrophobicContact CB-CB 4.5Å; H71-L74 HydrophobicContact CB-CD1 4.14Å; H71-L74 HydrophobicContact CB-CG 4.35Å; H71-L74 PolarHBondContact ND1-N 2.78Å; H71-L74 PolarHBondContact O-N 3.02Å; H71-L74 VanDerWaalsContact O-N 3.14Å; I72-L74 VanDerWaalsContact C-N 3.3Å; I72-L74 PolarHBondContact O-N 2.9Å
75P86.4Confident89.5Confident77 Ų7753.1 Ų53.150%0.530%0.3SS..  trans-61.8148.1172.528.5-35.2000110.2A77 R78P75-A77 PolarHBondContact O-N 3.32Å; P75-A77 VanDerWaalsContact O-N 3.14Å; P75-R78 HydrophobicContact CG-CG 3.62Å
76Y83.6Confident89.9Confident107 Ų10752.9 Ų52.942%0.4230%0.299SS..SBendtrans-53.5-36.5-176.4-177.5-117.1000113.3T23 N24 Y267T23-Y76 VanDerWaalsContact CA-O 3.22Å; T23-Y76 WeakPolarHBondContact CA-O 3.28Å; N24-Y76 PolarHBondContact N-O 2.8Å; Y76-Y267 AromaticContact CD1-CE1 3.89Å; Y76-Y267 HydrophobicContact CD1-CE1 3.89Å; Y76-Y267 AromaticContact CD1-CZ 3.78Å; Y76-Y267 WeakPolarHBondContact CD1-OH 3.45Å; Y76-Y267 AromaticContact CE1-CE1 3.57Å; Y76-Y267 HydrophobicContact CE1-CE1 3.57Å; Y76-Y267 HydrophobicContact CE1-CE2 4.2Å; Y76-Y267 AromaticContact CE1-CZ 3.28Å; Y76-Y267 WeakPolarHBondContact CE1-OH 3.25Å; Y76-Y267 AromaticContact CZ-CZ 3.77Å; Y76-Y267 PolarHBondContact O-OH 2.88Å; Y76-Y267 VanDerWaalsContact O-OH 3.1Å
77A83.9Confident90.1Very high34 Ų3457.4 Ų57.428%0.28132%0.316SS..EExtended strand (participates in β ladder)trans-134.1141.8179.700000111.7I21 P75 Y267I21-A77 HydrophobicContact CG2-CB 3.86Å; P75-A77 PolarHBondContact O-N 3.32Å; P75-A77 VanDerWaalsContact O-N 3.14Å; A77-Y267 HydrophobicContact CB-CE1 3.74Å
78R87.5Confident90.4Very high58 Ų5863 Ų6322%0.21934%0.337CS..EExtended strand (participates in β ladder)trans-140.2148.1-179.5-63.8176.858.9-164.5-9.5110.9H22 P75 T80 S82H22-R78 PolarHBondContact N-O 2.97Å; H22-R78 PolarHBondContact O-N 3.35Å; P75-R78 HydrophobicContact CG-CG 3.62Å; R78-T80 VanDerWaalsContact C-N 3.26Å; R78-T80 PolarHBondContact O-N 3.44Å; R78-S82 PolarHBondContact NH1-OG 3.12Å; R78-S82 VanDerWaalsContact NH1-OG 3.14Å
79G83.9Confident90.6Very high56 Ų5662.9 Ų62.958%0.57734%0.336SS*.SBendtrans-76-9.3172.700000114.6
80T87Confident90.7Very high91 Ų9166.2 Ų66.256%0.55835%0.354SS*.SBendtrans-136.5143.3-177.455.20000112.5R78R78-T80 VanDerWaalsContact C-N 3.26Å; R78-T80 PolarHBondContact O-N 3.44Å
81S89.7Confident90.9Very high50 Ų5072.1 Ų72.135%0.3538%0.378SS..  trans-64144.5175.8-1700000111.9H22 Y83 N86 Q100H22-S81 VanDerWaalsContact CD2-CB 3.45Å; H22-S81 WeakPolarHBondContact CD2-CB 3.4Å; S81-Y83 PolarHBondContact O-N 2.9Å; S81-Y83 VanDerWaalsContact O-N 3.17Å; S81-N86 PolarHBondContact OG-ND2 3.21Å; S81-Q100 VanDerWaalsContact CA-OE1 3.25Å; S81-Q100 PolarHBondContact OG-OE1 2.79Å
82S91.3Very high91Very high7 Ų771.5 Ų71.55%0.04938%0.375CS..  trans-86.388.4-179.7-160.70000112.1R78 I84 H85 N86R78-S82 PolarHBondContact NH1-OG 3.12Å; R78-S82 VanDerWaalsContact NH1-OG 3.14Å; S82-I84 VanDerWaalsContact C-N 3.32Å; S82-I84 PolarHBondContact O-N 3.42Å; S82-H85 PolarHBondContact O-N 2.89Å; S82-H85 PolarHBondContact OG-ND1 2.75Å; S82-N86 PolarHBondContact O-N 3.29Å; S82-N86 PolarHBondContact O-ND2 3.35Å
83Y92.3Very high91.3Very high170 Ų17069.7 Ų69.767%0.66737%0.372SS*.Hα-helixtrans-47.8-48.5179.3-179.3-97.7000114S81 H85 N86 Y87S81-Y83 PolarHBondContact O-N 2.9Å; S81-Y83 VanDerWaalsContact O-N 3.17Å; Y83-H85 PolarHBondContact O-N 3.35Å; Y83-N86 PolarHBondContact O-N 3.16Å; Y83-Y87 VanDerWaalsContact O-CB 3.29Å; Y83-Y87 WeakPolarHBondContact O-CB 3.35Å; Y83-Y87 PolarHBondContact O-N 3.47Å
84I93.7Very high91.6Very high97 Ų9769 Ų6950%0.49736%0.358SS..Hα-helixtrans-60.3-46.6-176.5-62.9168.6000111.9S82 Y87 R88S82-I84 VanDerWaalsContact C-N 3.32Å; S82-I84 PolarHBondContact O-N 3.42Å; I84-Y87 PolarHBondContact O-N 3.42Å; I84-R88 WeakPolarHBondContact O-CB 3.29Å; I84-R88 WeakPolarHBondContact O-CG 3.37Å; I84-R88 PolarHBondContact O-N 3.12Å
85H95.1Very high91.8Very high22 Ų2267.9 Ų67.910%0.10235%0.352CS..Hα-helixtrans-71-43.2-178.6-65.1103.9000111.3W26 F53 H71 S82 Y83 Y87 R88 L89W26-H85 HydrophobicContact CH2-CB 4.04Å; W26-H85 HydrophobicContact CZ2-CB 3.65Å; F53-H85 HydrophobicContact CZ-CB 4.07Å; F53-H85 AromaticContact CZ-CD2 3.64Å; H71-H85 AromaticContact CD2-CD2 3.69Å; H71-H85 AromaticContact CD2-NE2 3.42Å; H71-H85 PolarHBondContact CD2-NE2 3.34Å; H71-H85 AromaticContact CE1-NE2 3.97Å; H71-H85 AromaticContact NE2-NE2 3.32Å; H71-H85 PolarHBondContact NE2-NE2 2.88Å; S82-H85 PolarHBondContact O-N 2.89Å; S82-H85 PolarHBondContact OG-ND1 2.75Å; Y83-H85 PolarHBondContact O-N 3.35Å; H85-Y87 VanDerWaalsContact C-N 3.31Å; H85-Y87 PolarHBondContact O-N 3.39Å; H85-R88 PolarHBondContact O-N 3.46Å; H85-L89 WeakPolarHBondContact O-CB 3.32Å; H85-L89 WeakPolarHBondContact O-CG 3.33Å; H85-L89 PolarHBondContact O-N 3.29Å
86N95.1Very high92.2Very high31 Ų3167.9 Ų67.917%0.16635%0.35CS..Hα-helixtrans-55.9-47.4173.2-72.2-35.1000111.5W26 S81 S82 Y83 N90W26-N86 PolarHBondContact NE1-OD1 3.14Å; S81-N86 PolarHBondContact OG-ND2 3.21Å; S82-N86 PolarHBondContact O-N 3.29Å; S82-N86 PolarHBondContact O-ND2 3.35Å; Y83-N86 PolarHBondContact O-N 3.16Å; N86-N90 WeakPolarHBondContact O-CB 3.3Å; N86-N90 PolarHBondContact O-N 3.14Å; N86-N90 PolarHBondContact O-ND2 3.09Å
87Y95.5Very high92.7Very high109 Ų10965.8 Ų65.843%0.42735%0.346SS..Hα-helixtrans-64.2-46179.9175.1-93.4000112Y83 I84 H85 K91Y83-Y87 VanDerWaalsContact O-CB 3.29Å; Y83-Y87 WeakPolarHBondContact O-CB 3.35Å; Y83-Y87 PolarHBondContact O-N 3.47Å; I84-Y87 PolarHBondContact O-N 3.42Å; H85-Y87 VanDerWaalsContact C-N 3.31Å; H85-Y87 PolarHBondContact O-N 3.39Å; Y87-K91 HydrophobicContact CD1-CD 4.42Å; Y87-K91 HydrophobicContact CD2-CD 4.34Å; Y87-K91 HydrophobicContact CD2-CG 4.45Å; Y87-K91 HydrophobicContact CE1-CD 3.78Å; Y87-K91 HydrophobicContact CE1-CG 4.48Å; Y87-K91 HydrophobicContact CE2-CD 3.69Å; Y87-K91 HydrophobicContact CE2-CG 4.26Å; Y87-K91 VanDerWaalsContact O-CB 3.31Å; Y87-K91 WeakPolarHBondContact O-CB 3.31Å; Y87-K91 WeakPolarHBondContact O-CG 3.23Å; Y87-K91 PolarHBondContact O-N 2.97Å; Y87-K91 VanDerWaalsContact OH-CE 3.28Å; Y87-K91 WeakPolarHBondContact OH-CE 3.23Å; Y87-K91 PolarHBondContact OH-NZ 2.94Å
88R95.7Very high93.2Very high142 Ų14264.3 Ų64.354%0.53633%0.334SS..Hα-helixtrans-62.6-48.1179.6-76.7-179.5177.1-177.3-1.3112.3I84 H85 K91 H92I84-R88 WeakPolarHBondContact O-CB 3.29Å; I84-R88 WeakPolarHBondContact O-CG 3.37Å; I84-R88 PolarHBondContact O-N 3.12Å; H85-R88 PolarHBondContact O-N 3.46Å; R88-K91 PolarHBondContact O-N 3.39Å; R88-H92 PolarHBondContact O-N 3.36Å
89L96.6Very high93.5Very high0 Ų065.8 Ų65.80%035%0.349CS..Hα-helixtrans-62.5-49178.9-70.7164.4000111.3W26 V28 L51 F53 F69 H85 K91 H92 I95 A98W26-L89 HydrophobicContact CB-CD1 3.91Å; W26-L89 VanDerWaalsContact CD1-CD1 3.47Å; W26-L89 HydrophobicContact CD2-CD1 3.93Å; W26-L89 HydrophobicContact CG-CD1 3.47Å; W26-L89 VanDerWaalsContact CG-CD1 3.47Å; V28-L89 HydrophobicContact CG2-CD2 4.34Å; L51-L89 HydrophobicContact CD1-CD2 3.71Å; F53-L89 HydrophobicContact CD2-CD2 4.34Å; F53-L89 HydrophobicContact CE1-CD1 4.11Å; F53-L89 HydrophobicContact CE2-CD1 4.32Å; F53-L89 HydrophobicContact CE2-CD2 3.97Å; F53-L89 HydrophobicContact CE2-CG 4.16Å; F53-L89 HydrophobicContact CZ-CD1 3.75Å; F53-L89 HydrophobicContact CZ-CD2 4.22Å; F53-L89 HydrophobicContact CZ-CG 4.06Å; F69-L89 HydrophobicContact CD2-CD2 3.74Å; F69-L89 HydrophobicContact CE2-CD2 4.18Å; H85-L89 WeakPolarHBondContact O-CB 3.32Å; H85-L89 WeakPolarHBondContact O-CG 3.33Å; H85-L89 PolarHBondContact O-N 3.29Å; L89-K91 VanDerWaalsContact C-N 3.25Å; L89-K91 PolarHBondContact O-N 3.24Å; L89-H92 WeakPolarHBondContact O-CB 3.46Å; L89-H92 PolarHBondContact O-N 3.25Å; L89-I95 HydrophobicContact CB-CD1 4.33Å; L89-I95 HydrophobicContact CD2-CD1 3.9Å; L89-I95 WeakPolarHBondContact O-CB 3.5Å; L89-I95 WeakPolarHBondContact O-CD1 3.45Å; L89-I95 WeakPolarHBondContact O-CG2 3.18Å; L89-A98 HydrophobicContact CB-CB 3.44Å; L89-A98 VanDerWaalsContact CB-CB 3.44Å; L89-A98 HydrophobicContact CD1-CB 4.06Å; L89-A98 HydrophobicContact CG-CB 4.28Å
90N96.1Very high93.9Very high71 Ų7163.5 Ų63.538%0.3832%0.324SS..Hα-helixtrans-71.8-15.7-178.3-74.2-77000114.2N86 N97 A98N86-N90 WeakPolarHBondContact O-CB 3.3Å; N86-N90 PolarHBondContact O-N 3.14Å; N86-N90 PolarHBondContact O-ND2 3.09Å; N90-N97 WeakPolarHBondContact OD1-CA 3.15Å; N90-A98 PolarHBondContact ND2-O 3.15Å; N90-A98 PolarHBondContact OD1-N 2.88Å; N90-A98 PolarHBondContact OD1-O 2.78Å
91K96Very high94.2Very high136 Ų13659.8 Ų59.859%0.59130%0.3SS*.Hα-helixtrans-88.9-13172.5-80.5-152.1167.6-172.50114.2Y87 R88 L89Y87-K91 HydrophobicContact CD1-CD 4.42Å; Y87-K91 HydrophobicContact CD2-CD 4.34Å; Y87-K91 HydrophobicContact CD2-CG 4.45Å; Y87-K91 HydrophobicContact CE1-CD 3.78Å; Y87-K91 HydrophobicContact CE1-CG 4.48Å; Y87-K91 HydrophobicContact CE2-CD 3.69Å; Y87-K91 HydrophobicContact CE2-CG 4.26Å; Y87-K91 VanDerWaalsContact O-CB 3.31Å; Y87-K91 WeakPolarHBondContact O-CB 3.31Å; Y87-K91 WeakPolarHBondContact O-CG 3.23Å; Y87-K91 PolarHBondContact O-N 2.97Å; Y87-K91 VanDerWaalsContact OH-CE 3.28Å; Y87-K91 WeakPolarHBondContact OH-CE 3.23Å; Y87-K91 PolarHBondContact OH-NZ 2.94Å; R88-K91 PolarHBondContact O-N 3.39Å; L89-K91 VanDerWaalsContact C-N 3.25Å; L89-K91 PolarHBondContact O-N 3.24Å
92H96Very high94.3Very high20 Ų2059.3 Ų59.39%0.09329%0.293CS..SBendtrans-65.6130.4-178.3-172.3-85.3000110.4E50 L51 R88 L89 S94 I95E50-H92 IonicContact OE1-NE2 3.81Å; E50-H92 IonicContact OE2-NE2 3.66Å; L51-H92 HydrophobicContact CD1-CB 4.22Å; R88-H92 PolarHBondContact O-N 3.36Å; L89-H92 WeakPolarHBondContact O-CB 3.46Å; L89-H92 PolarHBondContact O-N 3.25Å; H92-S94 PolarHBondContact CE1-OG 2.97Å; H92-S94 PolarHBondContact ND1-N 2.04Å; H92-S94 VanDerWaalsContact ND1-N 3.19Å; H92-S94 PolarHBondContact O-N 2.81Å; H92-S94 VanDerWaalsContact O-N 3.17Å; H92-I95 HydrophobicContact CB-CB 4.16Å; H92-I95 HydrophobicContact CB-CD1 3.79Å; H92-I95 HydrophobicContact CB-CG1 3.95Å; H92-I95 PolarHBondContact O-N 3Å
93P95Very high94.2Very high95 Ų9559.2 Ų59.262%0.61729%0.292SS*.THydrogen-bonded Turntrans-62.3-29.3-171.423.3-34.3000113.7K31K31-P93 VanDerWaalsContact CD-O 3.25Å; K31-P93 WeakPolarHBondContact CD-O 3.37Å; K31-P93 VanDerWaalsContact CE-O 3.23Å; K31-P93 WeakPolarHBondContact CE-O 3.3Å; K31-P93 PolarHBondContact NZ-O 3.11Å
94S93.9Very high94Very high48 Ų4851.9 Ų51.934%0.33626%0.264SS..THydrogen-bonded Turntrans-88.1-3.8178.8-44.70000114.2L30 K31 H92L30-S94 CarbonylContact C-O 3.59Å; L30-S94 WeakPolarHBondContact CA-O 3.44Å; K31-S94 PolarHBondContact N-O 3.34Å; H92-S94 PolarHBondContact CE1-OG 2.97Å; H92-S94 PolarHBondContact ND1-N 2.04Å; H92-S94 VanDerWaalsContact ND1-N 3.19Å; H92-S94 PolarHBondContact O-N 2.81Å; H92-S94 VanDerWaalsContact O-N 3.17Å
95I94.5Very high93.6Very high4 Ų450.3 Ų50.32%0.02126%0.259CS..EExtended strand (participates in β ladder)trans-98.2130.8178.1-65.9179.5000108.3V28 L30 I47 L51 L89 H92 N97 A98V28-I95 HydrophobicContact CG1-CD1 3.68Å; V28-I95 HydrophobicContact CG1-CG1 3.86Å; V28-I95 HydrophobicContact CG1-CG2 3.9Å; L30-I95 HydrophobicContact CD2-CG1 3.86Å; I47-I95 HydrophobicContact CG2-CD1 4Å; I47-I95 HydrophobicContact CG2-CG1 4.34Å; L51-I95 HydrophobicContact CD1-CD1 4.13Å; L89-I95 HydrophobicContact CB-CD1 4.33Å; L89-I95 HydrophobicContact CD2-CD1 3.9Å; L89-I95 WeakPolarHBondContact O-CB 3.5Å; L89-I95 WeakPolarHBondContact O-CD1 3.45Å; L89-I95 WeakPolarHBondContact O-CG2 3.18Å; H92-I95 HydrophobicContact CB-CB 4.16Å; H92-I95 HydrophobicContact CB-CD1 3.79Å; H92-I95 HydrophobicContact CB-CG1 3.95Å; H92-I95 PolarHBondContact O-N 3Å; I95-N97 VanDerWaalsContact CG2-C 3.5Å; I95-N97 WeakPolarHBondContact CG2-O 3.08Å; I95-A98 HydrophobicContact CG2-CB 4.29Å
96V93.9Very high93.2Very high77 Ų7750.3 Ų50.347%0.46726%0.258SS..EExtended strand (participates in β ladder)trans-75-52.9171.1175.50000109.1R29 K31R29-V96 HydrophobicContact CB-CB 4.34Å; R29-V96 HydrophobicContact CG-CB 4.32Å; R29-V96 PolarHBondContact O-N 2.86Å; K31-V96 HydrophobicContact CB-CG2 4.33Å; K31-V96 HydrophobicContact CG-CG2 3.47Å; K31-V96 VanDerWaalsContact CG-CG2 3.47Å
97N94.1Very high92.6Very high63 Ų6355.7 Ų55.734%0.33728%0.276SS..EExtended strand (participates in β ladder)trans-157.4159.7174.765-12.9000110.5R29 N90 I95R29-N97 WeakPolarHBondContact CB-OD1 3.48Å; R29-N97 PolarHBondContact N-O 3.4Å; N90-N97 WeakPolarHBondContact OD1-CA 3.15Å; I95-N97 VanDerWaalsContact CG2-C 3.5Å; I95-N97 WeakPolarHBondContact CG2-O 3.08Å
98A94.3Very high92Very high4 Ų452.8 Ų52.83%0.03327%0.266CS..EExtended strand (participates in β ladder)trans-139.3128.1172.700000109.9L27 V28 L89 N90 I95L27-A98 WeakPolarHBondContact O-CA 3.36Å; V28-A98 HydrophobicContact CG1-CB 4.49Å; V28-A98 HydrophobicContact CG2-CB 3.93Å; L89-A98 HydrophobicContact CB-CB 3.44Å; L89-A98 VanDerWaalsContact CB-CB 3.44Å; L89-A98 HydrophobicContact CD1-CB 4.06Å; L89-A98 HydrophobicContact CG-CB 4.28Å; N90-A98 PolarHBondContact ND2-O 3.15Å; N90-A98 PolarHBondContact OD1-N 2.88Å; N90-A98 PolarHBondContact OD1-O 2.78Å; I95-A98 HydrophobicContact CG2-CB 4.29Å
99V93.1Very high91.2Very high88 Ų8846.5 Ų46.553%0.53324%0.242SC..EExtended strand (participates in β ladder)trans-120.5125.1-178.7-177.40000108.6W26 L27 I101W26-V99 CarbonylContact C-O 3.12Å; W26-V99 VanDerWaalsContact CA-O 3.3Å; W26-V99 WeakPolarHBondContact CA-O 3.21Å; L27-V99 PolarHBondContact N-O 3.27Å; L27-V99 PolarHBondContact O-N 2.72Å; V99-I101 PolarHBondContact O-N 2.87Å
100Q93.9Very high89.7Confident9 Ų947.7 Ų47.74%0.04225%0.254CS..EExtended strand (participates in β ladder)trans-65.1130.2173.2-165.9172.510.300109.3T23 W26 S81 E102T23-Q100 PolarHBondContact O-NE2 2.97Å; W26-Q100 VanDerWaalsContact CD1-CA 3.45Å; W26-Q100 HydrophobicContact CD2-CB 4.48Å; W26-Q100 HydrophobicContact CD2-CG 4.23Å; W26-Q100 HydrophobicContact CG-CB 4.47Å; W26-Q100 HydrophobicContact CH2-CG 4.28Å; W26-Q100 HydrophobicContact CZ2-CB 4.2Å; W26-Q100 VanDerWaalsContact CZ2-CD 3.42Å; W26-Q100 HydrophobicContact CZ2-CG 3.61Å; S81-Q100 VanDerWaalsContact CA-OE1 3.25Å; S81-Q100 PolarHBondContact OG-OE1 2.79Å; Q100-E102 PolarHBondContact O-N 3.02Å
101I92.1Very high87.3Confident13 Ų1349.5 Ų49.57%0.06726%0.259CS..EExtended strand (participates in β ladder)trans-71.7129.6-179.5-64.3169.3000108.6T23 Q25 L27 V68 V99 T269 L271T23-I101 WeakPolarHBondContact CB-O 3.32Å; T23-I101 HydrophobicContact CG2-CG2 4.22Å; T23-I101 WeakPolarHBondContact CG2-O 3.04Å; T23-I101 PolarHBondContact N-O 2.91Å; T23-I101 WeakPolarHBondContact OG1-CB 3.43Å; T23-I101 PolarHBondContact OG1-O 2.9Å; Q25-I101 HydrophobicContact CB-CB 4.49Å; Q25-I101 HydrophobicContact CB-CD1 3.81Å; Q25-I101 PolarHBondContact O-N 2.89Å; L27-I101 HydrophobicContact CB-CG1 4.39Å; V68-I101 HydrophobicContact CG1-CD1 4Å; V99-I101 PolarHBondContact O-N 2.87Å; I101-T269 HydrophobicContact CG2-CG2 3.81Å; I101-L271 HydrophobicContact CD1-CD1 3.37Å; I101-L271 HydrophobicContact CD1-CG 4.08Å; I101-L271 HydrophobicContact CG1-CD1 4.31Å
102E91.2Very high85Confident40 Ų4048.3 Ų48.319%0.18725%0.251CS..EExtended strand (participates in β ladder)trans-96.1138.7176.7-65.7-177.9170.100110.5K20 I21 Q100 R304K20-E102 WeakPolarHBondContact CD-OE1 3.19Å; K20-E102 IonicContact NZ-OE1 3.7Å; K20-E102 PolarHBondContact NZ-OE1 2.85Å; K20-E102 IonicContact NZ-OE2 3.35Å; K20-E102 PolarHBondContact NZ-OE2 2.8Å; K20-E102 VanDerWaalsContact NZ-OE2 3.12Å; I21-E102 CarbonylContact O-C 3.58Å; I21-E102 WeakPolarHBondContact O-CA 3.49Å; Q100-E102 PolarHBondContact O-N 3.02Å; E102-R304 IonicContact OE2-CZ 3.73Å; E102-R304 IonicContact OE2-NH1 3.71Å; E102-R304 PolarHBondContact OE2-NH1 3.44Å; E102-R304 IonicContact OE2-NH2 3.82Å
103G89.2Confident82.3Confident4 Ų451.7 Ų51.74%0.04127%0.274CS..EExtended strand (participates in β ladder)trans-91.5146.7167.600000111.5I21 Y267 M268I21-G103 PolarHBondContact O-N 2.98Å; G103-Y267 VanDerWaalsContact CA-CD2 3.5Å; G103-M268 CarbonylContact C-O 3.54Å; G103-M268 VanDerWaalsContact CA-O 3.24Å; G103-M268 WeakPolarHBondContact CA-O 3.34Å
104F88.9Confident79.8Confident16 Ų1648.2 Ų48.27%0.0725%0.251CS..EExtended strand (participates in β ladder)trans-146.6166176.949.3-94000110.7R106 M268 T269 D270 E273F104-R106 HydrophobicContact CD2-CG 4.3Å; F104-R106 VanDerWaalsContact CD2-CZ 3.4Å; F104-R106 HydrophobicContact CE2-CG 4.17Å; F104-M268 HydrophobicContact CD2-CB 3.94Å; F104-M268 HydrophobicContact CD2-CG 4.34Å; F104-M268 HydrophobicContact CE2-CB 3.64Å; F104-M268 HydrophobicContact CE2-CG 3.53Å; F104-M268 HydrophobicContact CZ-CB 4.3Å; F104-M268 HydrophobicContact CZ-CG 3.94Å; F104-M268 PolarHBondContact N-O 2.83Å; F104-M268 PolarHBondContact O-N 2.9Å; F104-T269 VanDerWaalsContact CZ-C 3.44Å; F104-D270 HydrophobicContact CE1-CB 4.45Å; F104-D270 VanDerWaalsContact CE1-N 3.33Å; F104-E273 VanDerWaalsContact CE2-OE1 3.25Å; F104-E273 WeakPolarHBondContact CE2-OE1 3.35Å; F104-E273 HydrophobicContact CZ-CG 4.48Å
105V85Confident77.2Confident64 Ų6451 Ų5139%0.38827%0.266SS..  trans-93.7136.3-177.3179.70000109.9R107V105-R107 HydrophobicContact CG1-CG 4.4Å
106R87.3Confident74.3Confident23 Ų2356.4 Ų56.49%0.08730%0.295CS..  trans-118.9144.5164-65.2-64.2175.8-121.812.5108.9F104 L263 M268 E273 W291 G292 D301 G302 Y344F104-R106 HydrophobicContact CD2-CG 4.3Å; F104-R106 VanDerWaalsContact CD2-CZ 3.4Å; F104-R106 HydrophobicContact CE2-CG 4.17Å; R106-L263 HydrophobicContact CB-CD2 4.34Å; R106-M268 HydrophobicContact CB-CB 4.5Å; R106-M268 HydrophobicContact CG-CB 3.84Å; R106-M268 HydrophobicContact CG-CG 3.98Å; R106-E273 IonicContact CZ-OE1 3.83Å; R106-E273 IonicContact NE-OE1 3.44Å; R106-E273 PolarHBondContact NE-OE1 3.04Å; R106-E273 IonicContact NH2-OE1 3.2Å; R106-W291 HydrophobicContact CB-CE3 4.21Å; R106-W291 HydrophobicContact CG-CE3 4.05Å; R106-W291 HydrophobicContact CG-CZ3 4.05Å; R106-G292 VanDerWaalsContact CD-O 3.31Å; R106-G292 WeakPolarHBondContact CD-O 3.15Å; R106-D301 IonicContact CZ-OD2 2.98Å; R106-D301 IonicContact NH1-OD2 3.54Å; R106-D301 PolarHBondContact NH1-OD2 3.04Å; R106-D301 IonicContact NH2-OD2 2.81Å; R106-D301 PolarHBondContact NH2-OD2 3.03Å; R106-G302 PolarHBondContact NH2-O 2.89Å; R106-Y344 PolarHBondContact NH2-OH 3.08Å
107R82.7Confident71.7Confident143 Ų14358.2 Ų58.254%0.5430%0.302SS..EExtended strand (participates in β ladder)trans-116.5131.2178.7-65.2-61.5-174.5-1680.3109.1V105 W291 G292 T294V105-R107 HydrophobicContact CG1-CG 4.4Å; R107-W291 VanDerWaalsContact O-CA 3.26Å; R107-W291 WeakPolarHBondContact O-CA 3.48Å; R107-W291 VanDerWaalsContact O-CB 3.31Å; R107-W291 WeakPolarHBondContact O-CB 3.04Å; R107-G292 PolarHBondContact N-O 3.04Å; R107-G292 VanDerWaalsContact N-O 3.16Å; R107-G292 PolarHBondContact O-N 2.5Å; R107-T294 HydrophobicContact CG-CG2 4.28Å
108K81.7Confident68.6Low49 Ų4962.4 Ų62.421%0.21332%0.324CS..EExtended strand (participates in β ladder)trans-64.7139.9163.1-63.1-179.7-61.8-167.60108D189 D190 F227 H230 L263K108-D189 VanDerWaalsContact CD-OD1 3.23Å; K108-D189 WeakPolarHBondContact CD-OD1 3.49Å; K108-D190 HydrophobicContact CD-CB 4.19Å; K108-D190 IonicContact NZ-OD2 3.9Å; K108-D190 PolarHBondContact NZ-OD2 3.23Å; K108-F227 PolarHBondContact NZ-O 2.84Å; K108-H230 HydrophobicContact CD-CB 3.86Å; K108-L263 HydrophobicContact CD-CD1 4.13Å; K108-L263 HydrophobicContact CG-CD1 3.56Å
109R80.2Confident65.6Low9 Ų967.9 Ų67.93%0.03435%0.352CS..  trans-82.4163.7172.9-69.6-180180139.7-12.5109.1H230 S290 W291 D295 A329 D332 D342 T406 S407R109-H230 PolarHBondContact O-CD2 3.05Å; R109-H230 PolarHBondContact O-NE2 3.04Å; R109-S290 WeakPolarHBondContact CB-O 3.49Å; R109-S290 PolarHBondContact N-O 3.4Å; R109-W291 PolarHBondContact NH1-O 2.56Å; R109-D295 IonicContact NE-OD1 3.93Å; R109-D295 IonicContact NE-OD2 3.52Å; R109-D295 PolarHBondContact NE-OD2 3.28Å; R109-D295 VanDerWaalsContact NE-OD2 3.15Å; R109-D295 IonicContact NH2-OD1 3.78Å; R109-A329 VanDerWaalsContact NH1-C 3.34Å; R109-A329 PolarHBondContact NH1-O 3.03Å; R109-D332 VanDerWaalsContact CB-OD2 3.31Å; R109-D332 WeakPolarHBondContact CB-OD2 3.4Å; R109-D342 IonicContact CZ-OD2 3.95Å; R109-D342 IonicContact NH1-OD2 2.69Å; R109-D342 IonicContact NH2-OD2 3.61Å; R109-D342 PolarHBondContact NH2-OD2 2.87Å; R109-T406 VanDerWaalsContact CD-OG1 3.32Å; R109-T406 WeakPolarHBondContact CD-OG1 3.38Å; R109-S407 WeakPolarHBondContact CA-OG 3.43Å; R109-S407 WeakPolarHBondContact CB-OG 3.37Å; R109-S407 PolarHBondContact O-OG 3.45Å
110G63.8Low62.6Low26 Ų2666.1 Ų66.127%0.26835%0.352SS..  trans159.5176-179.200000116.3R112 D332G110-R112 PolarHBondContact O-N 2.97Å; G110-D332 PolarHBondContact N-OD2 2.87Å
111F46Very low59.7Low108 Ų10877.7 Ų77.747%0.47440%0.395SS..  trans-40.1122-166.6-172.1-123.4000115.9P113 S404F111-P113 HydrophobicContact CE1-CB 4.02Å; F111-P113 HydrophobicContact CE1-CG 4.49Å; F111-P113 HydrophobicContact CZ-CB 3.88Å; F111-S404 WeakPolarHBondContact CB-OG 3.5Å; F111-S404 WeakPolarHBondContact CD2-OG 3.15Å; F111-S404 WeakPolarHBondContact CG-OG 3.45Å
112R48.8Very low57.1Low112 Ų11281.9 Ų81.942%0.42342%0.417SS..  trans-114.8128.4154.3-63.1-175.9-176.4167.26.8108.1G110 L114 D332 Y365G110-R112 PolarHBondContact O-N 2.97Å; R112-L114 PolarHBondContact O-N 3Å; R112-D332 PolarHBondContact NH1-O 3.16Å; R112-D332 PolarHBondContact NH2-O 3.39Å; R112-Y365 HydrophobicContact CB-CD1 4.16Å
113P38.9Very low54.5Low90 Ų9087.6 Ų87.658%0.58445%0.448SS*.PPolyproline II helixtrans-60.7134.6177.223.3-31.2000110.6F111F111-P113 HydrophobicContact CE1-CB 4.02Å; F111-P113 HydrophobicContact CE1-CG 4.49Å; F111-P113 HydrophobicContact CZ-CB 3.88Å
114L41.5Very low52.6Low23 Ų2393 Ų9312%0.1248%0.475CS..PPolyproline II helixtrans-67.4139.1171.9-62.2170.7000109.2R112 V364 N379 G380 P383R112-L114 PolarHBondContact O-N 3Å; L114-V364 HydrophobicContact CD2-CB 4.07Å; L114-V364 HydrophobicContact CD2-CG2 3.66Å; L114-N379 HydrophobicContact CD1-CB 4.29Å; L114-G380 VanDerWaalsContact CD1-O 3.31Å; L114-G380 WeakPolarHBondContact CD1-O 3.41Å; L114-P383 WeakPolarHBondContact O-CG 3.09Å
115T40.2Very low51Low106 Ų10696.4 Ų96.465%0.6550%0.499SS*.PPolyproline II helixtrans-100.6134.817054.20000109.7
116D33.6Very low49.9Very low118 Ų118103.2 Ų103.263%0.63152%0.523SS*.PPolyproline II helixtrans-69.1140.6-175.6-148.5-4.4000112.4
117D38.6Very low49.2Very low115 Ų115104.5 Ų104.562%0.61554%0.538SS*.  trans172.3133141.5-96.1-18.1000113.6R448D117-R448 PolarHBondContact O-NH1 2.79Å
118N29.6Very low49.1Very low150 Ų150102.7 Ų102.780%0.80253%0.532SS*.  trans56.8123.8161.1-69.2-36.4000122
119L32Very low49.3Very low119 Ų119107.5 Ų107.562%0.62356%0.558SS**  trans-104.9130.8-173.6-88.8149.8000113.4
120G29.5Very low49.8Very low51 Ų51108.9 Ų108.953%0.52657%0.566SS.*  trans-103.1134154.800000110.3
121R33.2Very low51.3Low252 Ų252111 Ų11195%0.95157%0.574SS**  trans-81.6115.1173.6-70.3179.1176.7172.2-1.3109.6
122I37.1Very low53.7Low102 Ų102111.5 Ų111.552%0.52358%0.582SS.*  trans-91.3142.1166.9-59.1177.9000108.5I124 Y446I122-I124 PolarHBondContact O-N 3.21Å; I122-Y446 HydrophobicContact CD1-CD1 3.65Å; I122-Y446 HydrophobicContact CD1-CD2 3.99Å; I122-Y446 HydrophobicContact CD1-CE1 3.64Å; I122-Y446 HydrophobicContact CD1-CE2 3.94Å; I122-Y446 HydrophobicContact CD1-CG 3.8Å
123N37.6Very low56Low159 Ų159111.1 Ų111.185%0.8558%0.583SS**  trans-65.7129.5174.8-91.9-23.7000111P125N123-P125 WeakPolarHBondContact O-CD 3.39Å
124I49.2Very low58.7Low119 Ų119107.1 Ų107.161%0.6156%0.556SS**  trans-93.7114.3-170.6-55.5171.5000109.7I122I122-I124 PolarHBondContact O-N 3.21Å
125P53.9Low61.3Low87 Ų87110.5 Ų110.557%0.56557%0.57SS**PPolyproline II helixtrans-57.8146.2162.3-25.233.2000111.6N123 A127 H444N123-P125 WeakPolarHBondContact O-CD 3.39Å; P125-A127 PolarHBondContact O-N 3.03Å; P125-H444 VanDerWaalsContact CD-CE1 3.48Å; P125-H444 WeakPolarHBondContact CD-CE1 3.06Å
126K63.6Low64.1Low207 Ų207111.6 Ų111.690%0.957%0.568SS**PPolyproline II helixtrans-60.1133.4179.7-70.4-179.3177.8178.80110.7
127A70.8Confident67.1Low49 Ų49107.5 Ų107.541%0.40555%0.546SS..PPolyproline II helixtrans-52.4150.8172.700000111.7P125 I129 P164P125-A127 PolarHBondContact O-N 3.03Å; A127-I129 PolarHBondContact O-N 3.45Å; A127-P164 HydrophobicContact CB-CB 4.26Å; A127-P164 WeakPolarHBondContact CB-O 3.36Å
128R81.7Confident69.8Low105 Ų105102.2 Ų102.240%0.39652%0.518SS..PPolyproline II helixtrans-56.9134.7177-174.4176.67697.9-8.7110.1L130 E134 N169R128-L130 PolarHBondContact O-N 2.83Å; R128-E134 IonicContact CZ-OE1 2.75Å; R128-E134 IonicContact CZ-OE2 3.41Å; R128-E134 VanDerWaalsContact NH1-CD 3.25Å; R128-E134 IonicContact NH1-OE1 3.66Å; R128-E134 PolarHBondContact NH1-OE1 2.95Å; R128-E134 IonicContact NH1-OE2 3.54Å; R128-E134 PolarHBondContact NH1-OE2 3.25Å; R128-E134 IonicContact NH2-OE1 3Å; R128-E134 PolarHBondContact NH2-OE1 3.18Å; R128-E134 IonicContact NH2-OE2 3.52Å; R128-N169 PolarHBondContact NE-OD1 3.04Å; R128-N169 VanDerWaalsContact NE-OD1 3.11Å; R128-N169 PolarHBondContact NH2-OD1 3.04Å
129I85.3Confident73Confident150 Ų150100.5 Ų100.577%0.76951%0.505SS*.  trans-76.9112.3172.1-59.1174.7000107.9A127A127-I129 PolarHBondContact O-N 3.45Å
130L91.3Very high76.1Confident38 Ų3898.7 Ų98.720%0.19950%0.496CS..  trans-65.2138.2173.1-60.3-179.2000110.9R128 E134 K135 L171R128-L130 PolarHBondContact O-N 2.83Å; L130-E134 WeakPolarHBondContact CA-OE2 3.25Å; L130-E134 HydrophobicContact CB-CB 4.09Å; L130-E134 HydrophobicContact CD2-CB 4.22Å; L130-K135 HydrophobicContact CB-CG 3.73Å; L130-K135 HydrophobicContact CD1-CG 4.19Å; L130-K135 WeakPolarHBondContact O-CE 3.46Å; L130-L171 HydrophobicContact CD1-CD1 4.44Å
131T94.9Very high79.4Confident70 Ų7098.1 Ų98.143%0.42948%0.478SS..  trans-64.7162.1165.566.10000110.6K133 E134 K135T131-K133 VanDerWaalsContact C-N 3.27Å; T131-K133 PolarHBondContact O-N 2.93Å; T131-E134 WeakPolarHBondContact CB-OE2 3.28Å; T131-E134 WeakPolarHBondContact CG2-OE2 3.5Å; T131-E134 PolarHBondContact N-OE2 3.32Å; T131-E134 PolarHBondContact O-N 3.16Å; T131-E134 WeakPolarHBondContact OG1-CG 3.19Å; T131-E134 PolarHBondContact OG1-N 2.92Å; T131-E134 PolarHBondContact OG1-OE2 3.26Å; T131-K135 WeakPolarHBondContact O-CG 3.33Å; T131-K135 PolarHBondContact O-N 3.25Å
132N96.1Very high82.3Confident120 Ų12087.7 Ų87.764%0.64244%0.444SS*.Hα-helixtrans-58.9-40.7178.9-66.4-12.3000112E134 K135 E136N132-E134 PolarHBondContact O-N 3.3Å; N132-K135 PolarHBondContact O-N 2.8Å; N132-E136 WeakPolarHBondContact O-CG 3.3Å; N132-E136 PolarHBondContact O-N 2.95Å
133K96.5Very high85.2Confident104 Ų10490.8 Ų90.845%0.45245%0.453SS..Hα-helixtrans-64.4-39.4178.6-172.1172.5-177.4-176.40112.6T131 E136 L137 S175T131-K133 VanDerWaalsContact C-N 3.27Å; T131-K133 PolarHBondContact O-N 2.93Å; K133-E136 PolarHBondContact O-N 3.19Å; K133-L137 HydrophobicContact CG-CD1 4.36Å; K133-L137 WeakPolarHBondContact O-CB 3.47Å; K133-L137 VanDerWaalsContact O-CG 3.31Å; K133-L137 WeakPolarHBondContact O-CG 3.48Å; K133-L137 PolarHBondContact O-N 3.07Å; K133-S175 VanDerWaalsContact CD-O 3.3Å; K133-S175 WeakPolarHBondContact CD-O 3.32Å; K133-S175 WeakPolarHBondContact CE-O 3.27Å; K133-S175 PolarHBondContact NZ-O 2.94Å
134E97.2Very high88.1Confident5 Ų585 Ų852%0.02342%0.424CS..Hα-helixtrans-66.4-40.5176.3-70.5164.5146.100111.7R128 L130 T131 N132 L137 G138 L171 A172R128-E134 IonicContact CZ-OE1 2.75Å; R128-E134 IonicContact CZ-OE2 3.41Å; R128-E134 VanDerWaalsContact NH1-CD 3.25Å; R128-E134 IonicContact NH1-OE1 3.66Å; R128-E134 PolarHBondContact NH1-OE1 2.95Å; R128-E134 IonicContact NH1-OE2 3.54Å; R128-E134 PolarHBondContact NH1-OE2 3.25Å; R128-E134 IonicContact NH2-OE1 3Å; R128-E134 PolarHBondContact NH2-OE1 3.18Å; R128-E134 IonicContact NH2-OE2 3.52Å; L130-E134 WeakPolarHBondContact CA-OE2 3.25Å; L130-E134 HydrophobicContact CB-CB 4.09Å; L130-E134 HydrophobicContact CD2-CB 4.22Å; T131-E134 WeakPolarHBondContact CB-OE2 3.28Å; T131-E134 WeakPolarHBondContact CG2-OE2 3.5Å; T131-E134 PolarHBondContact N-OE2 3.32Å; T131-E134 PolarHBondContact O-N 3.16Å; T131-E134 WeakPolarHBondContact OG1-CG 3.19Å; T131-E134 PolarHBondContact OG1-N 2.92Å; T131-E134 PolarHBondContact OG1-OE2 3.26Å; N132-E134 PolarHBondContact O-N 3.3Å; E134-L137 PolarHBondContact O-N 2.85Å; E134-G138 PolarHBondContact O-N 3.46Å; E134-L171 HydrophobicContact CB-CB 4.24Å; E134-L171 HydrophobicContact CG-CB 4.23Å; E134-A172 WeakPolarHBondContact OE1-CA 3.22Å; E134-A172 VanDerWaalsContact OE1-CB 3.3Å; E134-A172 WeakPolarHBondContact OE1-CB 3.25Å
135K96.2Very high90.4Very high95 Ų9579.4 Ų79.441%0.41340%0.395SS..Hα-helixtrans-62.2-47.8174.6-68.1176.8-177.11740111.6L130 T131 N132 L137 G138 E139L130-K135 HydrophobicContact CB-CG 3.73Å; L130-K135 HydrophobicContact CD1-CG 4.19Å; L130-K135 WeakPolarHBondContact O-CE 3.46Å; T131-K135 WeakPolarHBondContact O-CG 3.33Å; T131-K135 PolarHBondContact O-N 3.25Å; N132-K135 PolarHBondContact O-N 2.8Å; K135-L137 VanDerWaalsContact C-N 3.3Å; K135-L137 PolarHBondContact O-N 2.88Å; K135-G138 PolarHBondContact O-N 3.24Å; K135-E139 WeakPolarHBondContact O-CB 3.25Å; K135-E139 WeakPolarHBondContact O-CG 3.44Å; K135-E139 PolarHBondContact O-N 2.63Å
136E97.2Very high92.5Very high129 Ų12978.9 Ų78.960%0.60339%0.392SS*.Hα-helixtrans-57.9-42.9176.9-74.2169.5-168.300111.7N132 K133 L140N132-E136 WeakPolarHBondContact O-CG 3.3Å; N132-E136 PolarHBondContact O-N 2.95Å; K133-E136 PolarHBondContact O-N 3.19Å; E136-L140 VanDerWaalsContact O-CB 3.24Å; E136-L140 WeakPolarHBondContact O-CB 3.39Å; E136-L140 PolarHBondContact O-N 3.14Å
137L97Very high94Very high32 Ų3270.1 Ų70.117%0.16836%0.355CS..Hα-helixtrans-64.3-47.7175.6-75.2170.6000112.1K133 E134 K135 E139 L140 R141 L171 W174K133-L137 HydrophobicContact CG-CD1 4.36Å; K133-L137 WeakPolarHBondContact O-CB 3.47Å; K133-L137 VanDerWaalsContact O-CG 3.31Å; K133-L137 WeakPolarHBondContact O-CG 3.48Å; K133-L137 PolarHBondContact O-N 3.07Å; E134-L137 PolarHBondContact O-N 2.85Å; K135-L137 VanDerWaalsContact C-N 3.3Å; K135-L137 PolarHBondContact O-N 2.88Å; L137-E139 VanDerWaalsContact C-N 3.34Å; L137-E139 PolarHBondContact O-N 3.2Å; L137-L140 PolarHBondContact O-N 2.81Å; L137-R141 VanDerWaalsContact O-CG 3.29Å; L137-R141 WeakPolarHBondContact O-CG 3.36Å; L137-R141 PolarHBondContact O-N 2.89Å; L137-L171 HydrophobicContact CB-CD2 4.17Å; L137-W174 HydrophobicContact CD1-CB 4.13Å
138G95.9Very high95.3Very high3 Ų368 Ų683%0.03134%0.336CS..Hα-helixtrans-62.1-39.9178.100000112.8E134 K135 S142 F148E134-G138 PolarHBondContact O-N 3.46Å; K135-G138 PolarHBondContact O-N 3.24Å; G138-S142 WeakPolarHBondContact O-CB 3.33Å; G138-S142 PolarHBondContact O-N 2.78Å; G138-S142 PolarHBondContact O-OG 3.16Å; G138-F148 WeakPolarHBondContact O-CE1 3.31Å
139E96.7Very high95.9Very high114 Ų11469.2 Ų69.253%0.53334%0.344SS..Hα-helixtrans-68.3-38.3175-74.9-178.3-164.900112.7K135 L137 K143K135-E139 WeakPolarHBondContact O-CB 3.25Å; K135-E139 WeakPolarHBondContact O-CG 3.44Å; K135-E139 PolarHBondContact O-N 2.63Å; L137-E139 VanDerWaalsContact C-N 3.34Å; L137-E139 PolarHBondContact O-N 3.2Å; E139-K143 WeakPolarHBondContact O-CG 3.45Å; E139-K143 PolarHBondContact O-N 3.43Å
140L97.5Very high96.2Very high81 Ų8163.5 Ų63.542%0.42432%0.316SS..Hα-helixtrans-62.2-53.3175.6177.663.7000110.2E136 L137 S142 K143 T144E136-L140 VanDerWaalsContact O-CB 3.24Å; E136-L140 WeakPolarHBondContact O-CB 3.39Å; E136-L140 PolarHBondContact O-N 3.14Å; L137-L140 PolarHBondContact O-N 2.81Å; L140-S142 VanDerWaalsContact C-N 3.32Å; L140-S142 PolarHBondContact O-N 3.26Å; L140-K143 WeakPolarHBondContact O-CB 3.25Å; L140-K143 PolarHBondContact O-N 3.24Å; L140-T144 HydrophobicContact CD1-CG2 3.92Å; L140-T144 HydrophobicContact CG-CG2 4.43Å; L140-T144 PolarHBondContact O-N 3.1Å; L140-T144 PolarHBondContact O-OG1 3.14Å; L140-T144 VanDerWaalsContact O-OG1 3.07Å
141R97.4Very high96.4Very high40 Ų4061.8 Ų61.815%0.15131%0.306CS..Hα-helixtrans-59.1-42178.9-64.3-69.3163.7-1011.9112L137 K143 T144 D145 F148 W174L137-R141 VanDerWaalsContact O-CG 3.29Å; L137-R141 WeakPolarHBondContact O-CG 3.36Å; L137-R141 PolarHBondContact O-N 2.89Å; R141-K143 PolarHBondContact O-N 3.42Å; R141-T144 PolarHBondContact O-N 3.35Å; R141-T144 VanDerWaalsContact O-N 3.14Å; R141-D145 VanDerWaalsContact CD-OD2 3.3Å; R141-D145 WeakPolarHBondContact CD-OD2 3.48Å; R141-D145 PolarHBondContact O-N 3.19Å; R141-F148 HydrophobicContact CB-CB 4.32Å; R141-F148 HydrophobicContact CB-CD1 3.46Å; R141-F148 VanDerWaalsContact CB-CD1 3.46Å; R141-F148 HydrophobicContact CB-CD2 3.77Å; R141-F148 HydrophobicContact CB-CE1 3.55Å; R141-F148 HydrophobicContact CB-CE2 3.85Å; R141-F148 HydrophobicContact CB-CG 3.55Å; R141-F148 HydrophobicContact CB-CZ 3.73Å; R141-F148 HydrophobicContact CG-CE2 4.27Å; R141-F148 HydrophobicContact CG-CZ 4.26Å; R141-W174 HydrophobicContact CG-CZ3 4.29Å
142S96Very high96.3Very high33 Ų3358.4 Ų58.423%0.23129%0.286CS..Hα-helixtrans-60.1-20.5174.8-61.80000114.5G138 L140 F148 K149G138-S142 WeakPolarHBondContact O-CB 3.33Å; G138-S142 PolarHBondContact O-N 2.78Å; G138-S142 PolarHBondContact O-OG 3.16Å; L140-S142 VanDerWaalsContact C-N 3.32Å; L140-S142 PolarHBondContact O-N 3.26Å; S142-F148 WeakPolarHBondContact OG-CD1 3.42Å; S142-K149 WeakPolarHBondContact O-CE 3.33Å
143K97Very high96.2Very high166 Ų16652.7 Ų52.772%0.72226%0.255SS*.Hα-helixtrans-96.7-31.6176.8-69.2170-171.1167.30112.2E139 L140 R141E139-K143 WeakPolarHBondContact O-CG 3.45Å; E139-K143 PolarHBondContact O-N 3.43Å; L140-K143 WeakPolarHBondContact O-CB 3.25Å; L140-K143 PolarHBondContact O-N 3.24Å; R141-K143 PolarHBondContact O-N 3.42Å
144T97.5Very high96.2Very high38 Ų3847.8 Ų47.823%0.23323%0.234CC..Hα-helixtrans-94.7-26.9-173.154.50000113.9L140 R141 G245L140-T144 HydrophobicContact CD1-CG2 3.92Å; L140-T144 HydrophobicContact CG-CG2 4.43Å; L140-T144 PolarHBondContact O-N 3.1Å; L140-T144 PolarHBondContact O-OG1 3.14Å; L140-T144 VanDerWaalsContact O-OG1 3.07Å; R141-T144 PolarHBondContact O-N 3.35Å; R141-T144 VanDerWaalsContact O-N 3.14Å; T144-G245 WeakPolarHBondContact O-CA 3.24Å; T144-G245 PolarHBondContact O-N 3Å; T144-G245 VanDerWaalsContact O-N 3.14Å
145D98.1Very high96.1Very high1 Ų149.2 Ų49.21%0.00524%0.241CC..  trans-122.9106.7-171.3-54.1-67.9000108.6R141 L147 F148 G243R141-D145 VanDerWaalsContact CD-OD2 3.3Å; R141-D145 WeakPolarHBondContact CD-OD2 3.48Å; R141-D145 PolarHBondContact O-N 3.19Å; D145-L147 VanDerWaalsContact C-N 3.3Å; D145-L147 PolarHBondContact O-N 2.86Å; D145-L147 VanDerWaalsContact O-N 3.17Å; D145-F148 HydrophobicContact CB-CB 4.1Å; D145-F148 WeakPolarHBondContact O-CB 3.32Å; D145-F148 PolarHBondContact O-N 2.81Å; D145-F148 VanDerWaalsContact O-N 3.08Å; D145-G243 WeakPolarHBondContact OD1-CA 3.47Å; D145-G243 PolarHBondContact OD1-N 2.84Å; D145-G243 PolarHBondContact OD2-N 2.79Å
146P97.3Very high95.9Very high77 Ų7744.9 Ų44.950%0.522%0.222SC..THydrogen-bonded Turntrans-52.2-37.7-169.9-31.135.3000116.3C247P146-C247 CarbonylContact C-O 3.57Å; P146-C247 VanDerWaalsContact CD-O 3.23Å; P146-C247 WeakPolarHBondContact CD-O 3.39Å; P146-C247 VanDerWaalsContact N-O 3.12Å
147L96.2Very high95.7Very high23 Ų2343.1 Ų43.112%0.1222%0.22CC..THydrogen-bonded Turntrans-88-8.7-177.8-61.8-166.2000113.6D145 K149 N150 E151 C247 C399 L401D145-L147 VanDerWaalsContact C-N 3.3Å; D145-L147 PolarHBondContact O-N 2.86Å; D145-L147 VanDerWaalsContact O-N 3.17Å; L147-K149 PolarHBondContact O-N 3.2Å; L147-N150 CarbonylContact O-C 3.52Å; L147-N150 VanDerWaalsContact O-CA 3.31Å; L147-N150 WeakPolarHBondContact O-CA 3.39Å; L147-N150 WeakPolarHBondContact O-CB 3.35Å; L147-N150 PolarHBondContact O-N 3.34Å; L147-E151 PolarHBondContact O-N 3.14Å; L147-C247 VanDerWaalsContact CB-O 3.3Å; L147-C247 WeakPolarHBondContact CB-O 3.32Å; L147-C247 HydrophobicContact CD1-CB 4.33Å; L147-C247 WeakPolarHBondContact CG-O 3.42Å; L147-C247 PolarHBondContact N-O 2.96Å; L147-C399 HydrophobicContact CD1-CB 3.58Å; L147-C399 HydrophobicContact CG-CB 4.31Å; L147-L401 HydrophobicContact CB-CD2 4.48Å; L147-L401 HydrophobicContact CD1-CD2 4.01Å; L147-L401 HydrophobicContact CD2-CD1 4.48Å; L147-L401 HydrophobicContact CD2-CD2 3.95Å; L147-L401 HydrophobicContact CD2-CG 4.26Å; L147-L401 HydrophobicContact CG-CD2 4.37Å
148F97.1Very high95.3Very high3 Ų343.1 Ų43.11%0.01323%0.227CC..THydrogen-bonded Turntrans-58.7-29.7-174.8-175.2-103.5000113.7G138 R141 S142 D145 N150 E151 L154 H155 L171 W174 V249G138-F148 WeakPolarHBondContact O-CE1 3.31Å; R141-F148 HydrophobicContact CB-CB 4.32Å; R141-F148 HydrophobicContact CB-CD1 3.46Å; R141-F148 VanDerWaalsContact CB-CD1 3.46Å; R141-F148 HydrophobicContact CB-CD2 3.77Å; R141-F148 HydrophobicContact CB-CE1 3.55Å; R141-F148 HydrophobicContact CB-CE2 3.85Å; R141-F148 HydrophobicContact CB-CG 3.55Å; R141-F148 HydrophobicContact CB-CZ 3.73Å; R141-F148 HydrophobicContact CG-CE2 4.27Å; R141-F148 HydrophobicContact CG-CZ 4.26Å; S142-F148 WeakPolarHBondContact OG-CD1 3.42Å; D145-F148 HydrophobicContact CB-CB 4.1Å; D145-F148 WeakPolarHBondContact O-CB 3.32Å; D145-F148 PolarHBondContact O-N 2.81Å; D145-F148 VanDerWaalsContact O-N 3.08Å; F148-N150 PolarHBondContact O-N 2.82Å; F148-E151 VanDerWaalsContact CA-OE2 3.3Å; F148-E151 WeakPolarHBondContact CA-OE2 3.43Å; F148-E151 WeakPolarHBondContact CD2-OE2 3.2Å; F148-E151 PolarHBondContact O-N 3.38Å; F148-L154 HydrophobicContact CD2-CD1 4.43Å; F148-L154 HydrophobicContact CE2-CB 4.26Å; F148-L154 HydrophobicContact CE2-CD1 4.29Å; F148-H155 HydrophobicContact CE1-CB 4.37Å; F148-H155 HydrophobicContact CZ-CB 3.97Å; F148-L171 HydrophobicContact CZ-CD2 4.35Å; F148-W174 HydrophobicContact CE2-CH2 4.26Å; F148-W174 HydrophobicContact CE2-CZ3 4.06Å; F148-W174 HydrophobicContact CZ-CZ3 4.46Å; F148-V249 HydrophobicContact CD2-CG1 3.44Å; F148-V249 VanDerWaalsContact CD2-CG1 3.44Å; F148-V249 HydrophobicContact CE2-CG1 3.8Å
149K94.6Very high94.9Very high131 Ų13144.7 Ų44.757%0.5723%0.234SC*.THydrogen-bonded Turntrans-66.5-24.4174.4-63.6176.8-173.5165.50112.7S142 L147 Q159S142-K149 WeakPolarHBondContact O-CE 3.33Å; L147-K149 PolarHBondContact O-N 3.2Å; K149-Q159 WeakPolarHBondContact O-CG 3.47Å; K149-Q159 PolarHBondContact O-NE2 2.8Å; K149-Q159 VanDerWaalsContact O-NE2 3.11Å
150N93.1Very high94.2Very high31 Ų3140.3 Ų40.317%0.16622%0.217CC..THydrogen-bonded Turntrans-97.3-15178.8-58.193.6000112.4L147 F148 W152 D387 L401L147-N150 CarbonylContact O-C 3.52Å; L147-N150 VanDerWaalsContact O-CA 3.31Å; L147-N150 WeakPolarHBondContact O-CA 3.39Å; L147-N150 WeakPolarHBondContact O-CB 3.35Å; L147-N150 PolarHBondContact O-N 3.34Å; F148-N150 PolarHBondContact O-N 2.82Å; N150-W152 PolarHBondContact O-N 3.17Å; N150-D387 WeakPolarHBondContact ND2-CB 3.37Å; N150-D387 VanDerWaalsContact ND2-CG 3.33Å; N150-D387 PolarHBondContact ND2-OD2 2.8Å; N150-L401 HydrophobicContact CB-CD1 4.18Å; N150-L401 HydrophobicContact CB-CD2 3.53Å
151E95Very high93.5Very high1 Ų141.3 Ų41.31%0.00522%0.223CC..  trans-78.363175.5-67.7171.8153.200111.5L147 F148 Y153 L154 H155 G248 V249L147-E151 PolarHBondContact O-N 3.14Å; F148-E151 VanDerWaalsContact CA-OE2 3.3Å; F148-E151 WeakPolarHBondContact CA-OE2 3.43Å; F148-E151 WeakPolarHBondContact CD2-OE2 3.2Å; F148-E151 PolarHBondContact O-N 3.38Å; E151-Y153 HydrophobicContact CB-CD1 4.24Å; E151-Y153 HydrophobicContact CB-CE1 3.65Å; E151-Y153 HydrophobicContact CG-CE1 3.72Å; E151-Y153 PolarHBondContact O-N 3.47Å; E151-L154 HydrophobicContact CB-CB 4.4Å; E151-L154 HydrophobicContact CB-CD1 3.87Å; E151-L154 HydrophobicContact CB-CG 4.09Å; E151-L154 HydrophobicContact CG-CD1 4.39Å; E151-L154 WeakPolarHBondContact O-CB 3.49Å; E151-L154 PolarHBondContact O-N 2.88Å; E151-H155 PolarHBondContact O-N 2.67Å; E151-G248 VanDerWaalsContact OE1-CA 3.26Å; E151-G248 WeakPolarHBondContact OE1-CA 3.2Å; E151-V249 PolarHBondContact OE1-N 3.39Å; E151-V249 WeakPolarHBondContact OE2-CG1 3.36Å; E151-V249 PolarHBondContact OE2-N 2.9Å
152W92.8Very high93Very high0 Ų039.9 Ų39.90%022%0.22CC..THydrogen-bonded Turntrans-59.9-25.8-178.251-99000113.2N150 L154 H155 N156 Q159 D167 N358 F377 N379 A388 G389 V390N150-W152 PolarHBondContact O-N 3.17Å; W152-L154 PolarHBondContact O-N 2.78Å; W152-H155 CarbonylContact O-C 3.49Å; W152-H155 PolarHBondContact O-N 3.42Å; W152-N156 WeakPolarHBondContact O-CA 3.4Å; W152-N156 VanDerWaalsContact O-CB 3.3Å; W152-N156 WeakPolarHBondContact O-CB 3.17Å; W152-N156 PolarHBondContact O-N 2.9Å; W152-Q159 HydrophobicContact CB-CG 3.83Å; W152-D167 WeakPolarHBondContact O-CB 3.31Å; W152-N358 HydrophobicContact CD2-CB 3.52Å; W152-N358 HydrophobicContact CE3-CB 3.27Å; W152-N358 HydrophobicContact CG-CB 4.24Å; W152-N358 HydrophobicContact CH2-CB 3.8Å; W152-N358 HydrophobicContact CZ2-CB 4.05Å; W152-N358 HydrophobicContact CZ3-CB 3.4Å; W152-N358 VanDerWaalsContact CZ3-CB 3.4Å; W152-F377 HydrophobicContact CH2-CB 3.65Å; W152-F377 HydrophobicContact CH2-CD1 4.35Å; W152-F377 HydrophobicContact CH2-CG 4.3Å; W152-F377 HydrophobicContact CZ3-CB 3.48Å; W152-F377 VanDerWaalsContact CZ3-CB 3.48Å; W152-F377 AromaticContact CZ3-CD1 3.59Å; W152-F377 HydrophobicContact CZ3-CD1 3.59Å; W152-F377 HydrophobicContact CZ3-CE1 4.46Å; W152-F377 AromaticContact CZ3-CG 3.64Å; W152-F377 HydrophobicContact CZ3-CG 3.64Å; W152-N379 WeakPolarHBondContact CH2-O 3.33Å; W152-N379 VanDerWaalsContact CZ2-C 3.49Å; W152-A388 WeakPolarHBondContact CZ2-O 3.32Å; W152-A388 PolarHBondContact NE1-O 2.97Å; W152-G389 PolarHBondContact NE1-O 3.1Å; W152-V390 HydrophobicContact CZ2-CG2 4.4Å
153Y94.3Very high92.6Very high0 Ų039.3 Ų39.30%022%0.215CC..THydrogen-bonded Turntrans-67.9-21.2175.164.1-83.6000112.7E151 D167 L168 V251 V390 G391 E412E151-Y153 HydrophobicContact CB-CD1 4.24Å; E151-Y153 HydrophobicContact CB-CE1 3.65Å; E151-Y153 HydrophobicContact CG-CE1 3.72Å; E151-Y153 PolarHBondContact O-N 3.47Å; Y153-D167 WeakPolarHBondContact O-CB 3.38Å; Y153-L168 HydrophobicContact CD2-CD1 4.11Å; Y153-L168 WeakPolarHBondContact O-CB 3.45Å; Y153-L168 WeakPolarHBondContact O-CG 3.49Å; Y153-L168 PolarHBondContact O-N 2.82Å; Y153-V251 HydrophobicContact CE2-CG2 4.36Å; Y153-V390 HydrophobicContact CD1-CG1 4.14Å; Y153-V390 HydrophobicContact CD1-CG2 4.26Å; Y153-V390 HydrophobicContact CE1-CB 4.4Å; Y153-V390 HydrophobicContact CE1-CG1 3.64Å; Y153-G391 PolarHBondContact OH-O 3.08Å; Y153-E412 HydrophobicContact CD2-CG 3.93Å; Y153-E412 WeakPolarHBondContact CD2-OE1 3.48Å; Y153-E412 HydrophobicContact CE2-CG 4.16Å
154L96.4Very high92.3Very high1 Ų134.1 Ų34.11%0.00520%0.199CC..THydrogen-bonded Turntrans-92.1-40.6173.7-56-178000112F148 E151 W152 L168 V170 W174 V249 V251F148-L154 HydrophobicContact CD2-CD1 4.43Å; F148-L154 HydrophobicContact CE2-CB 4.26Å; F148-L154 HydrophobicContact CE2-CD1 4.29Å; E151-L154 HydrophobicContact CB-CB 4.4Å; E151-L154 HydrophobicContact CB-CD1 3.87Å; E151-L154 HydrophobicContact CB-CG 4.09Å; E151-L154 HydrophobicContact CG-CD1 4.39Å; E151-L154 WeakPolarHBondContact O-CB 3.49Å; E151-L154 PolarHBondContact O-N 2.88Å; W152-L154 PolarHBondContact O-N 2.78Å; L154-L168 HydrophobicContact CD2-CD1 4.45Å; L154-V170 HydrophobicContact CB-CG2 3.79Å; L154-V170 HydrophobicContact CD2-CG1 4.02Å; L154-V170 HydrophobicContact CD2-CG2 3.98Å; L154-V170 HydrophobicContact CG-CG2 4.43Å; L154-V170 WeakPolarHBondContact O-CG2 3.46Å; L154-W174 HydrophobicContact CD1-CH2 4.24Å; L154-V249 HydrophobicContact CD1-CG1 3.57Å; L154-V249 VanDerWaalsContact CD1-O 3.24Å; L154-V249 WeakPolarHBondContact CD1-O 3.32Å; L154-V251 HydrophobicContact CD2-CB 4.45Å; L154-V251 HydrophobicContact CD2-CG2 3.63Å
155H95.1Very high91.9Very high35 Ų3534.1 Ų34.116%0.16221%0.206CC..  trans-150.595.8-178.9-176.5-140.9000111.2F148 E151 W152 V157 Q159 L171F148-H155 HydrophobicContact CE1-CB 4.37Å; F148-H155 HydrophobicContact CZ-CB 3.97Å; E151-H155 PolarHBondContact O-N 2.67Å; W152-H155 CarbonylContact O-C 3.49Å; W152-H155 PolarHBondContact O-N 3.42Å; H155-V157 VanDerWaalsContact CE1-CG1 3.4Å; H155-V157 WeakPolarHBondContact CE1-CG1 3.26Å; H155-V157 PolarHBondContact O-N 3.14Å; H155-Q159 PolarHBondContact O-NE2 3.36Å; H155-L171 HydrophobicContact CB-CD1 4.21Å
156N92.5Very high91.6Very high4 Ų434.6 Ų34.62%0.02121%0.209CC..  trans-88.6109.3-178.3-162.3-27.8000110.2W152 G158 Q159 V163 P164 G165 L166 D167 N358W152-N156 WeakPolarHBondContact O-CA 3.4Å; W152-N156 VanDerWaalsContact O-CB 3.3Å; W152-N156 WeakPolarHBondContact O-CB 3.17Å; W152-N156 PolarHBondContact O-N 2.9Å; N156-G158 PolarHBondContact OD1-N 3.15Å; N156-Q159 PolarHBondContact OD1-OE1 2.93Å; N156-V163 PolarHBondContact ND2-O 2.85Å; N156-V163 PolarHBondContact OD1-O 2.84Å; N156-P164 CarbonylContact O-C 3.58Å; N156-P164 VanDerWaalsContact O-CA 3.3Å; N156-P164 WeakPolarHBondContact O-CA 3.09Å; N156-G165 PolarHBondContact O-N 3.05Å; N156-L166 WeakPolarHBondContact CB-O 3.48Å; N156-L166 PolarHBondContact ND2-O 3.5Å; N156-D167 HydrophobicContact CB-CB 4.04Å; N156-D167 PolarHBondContact N-OD2 2.79Å; N156-N358 PolarHBondContact ND2-O 3.32Å
157V92Very high91.4Very high92 Ų9232 Ų3256%0.55819%0.191SC*.SBendtrans-105.49.9174.3-61.60000112.2H155H155-V157 VanDerWaalsContact CE1-CG1 3.4Å; H155-V157 WeakPolarHBondContact CE1-CG1 3.26Å; H155-V157 PolarHBondContact O-N 3.14Å
158G88.3Confident91.4Very high31 Ų3130.9 Ų30.932%0.3219%0.185SC..SBendtrans94.513.5-175.700000114.3N156 G162N156-G158 PolarHBondContact OD1-N 3.15Å; G158-G162 WeakPolarHBondContact CA-O 3.42Å
159Q87.2Confident91.4Very high37 Ų3731.2 Ų31.217%0.17319%0.187CC..G310 helixtrans-66.8152172.171.1-86.349.400110.9K149 W152 H155 N156 D161 G162K149-Q159 WeakPolarHBondContact O-CG 3.47Å; K149-Q159 PolarHBondContact O-NE2 2.8Å; K149-Q159 VanDerWaalsContact O-NE2 3.11Å; W152-Q159 HydrophobicContact CB-CG 3.83Å; H155-Q159 PolarHBondContact O-NE2 3.36Å; N156-Q159 PolarHBondContact OD1-OE1 2.93Å; Q159-D161 PolarHBondContact O-N 2.84Å; Q159-G162 PolarHBondContact O-N 2.76Å
160A83Confident91.6Very high22 Ų2225 Ų2518%0.18216%0.16CC..G310 helixtrans52.735.7-177.300000114.4G162 N358 L385A160-G162 PolarHBondContact O-N 3.15Å; A160-N358 PolarHBondContact O-ND2 3.32Å; A160-L385 HydrophobicContact CB-CD1 4.43Å
161D83.1Confident91.8Very high101 Ų10123.7 Ų23.754%0.5415%0.153SC..G310 helixtrans60.421.4-175.4-60.5-34.7000114.9Q159 K381Q159-D161 PolarHBondContact O-N 2.84Å; D161-K381 HydrophobicContact CB-CD 4.46Å
162G86.1Confident91.9Very high10 Ų1024.1 Ų24.110%0.10316%0.156CC..PPolyproline II helixtrans-70.3166.5176.100000113.6G158 Q159 A160 P164 N358G158-G162 WeakPolarHBondContact CA-O 3.42Å; Q159-G162 PolarHBondContact O-N 2.76Å; A160-G162 PolarHBondContact O-N 3.15Å; G162-P164 WeakPolarHBondContact O-CD 3.46Å; G162-N358 CarbonylContact C-O 3.52Å; G162-N358 WeakPolarHBondContact CA-O 3.46Å; G162-N358 PolarHBondContact N-ND2 3.49Å
163V87.8Confident92.2Very high21 Ų2124.1 Ų24.113%0.12716%0.156CC..PPolyproline II helixtrans-89.6117174.1173.40000109.4N156 G165 L166 N358 D359N156-V163 PolarHBondContact ND2-O 2.85Å; N156-V163 PolarHBondContact OD1-O 2.84Å; V163-G165 PolarHBondContact O-N 2.81Å; V163-L166 HydrophobicContact CB-CB 4.09Å; V163-L166 HydrophobicContact CB-CD2 4.41Å; V163-L166 HydrophobicContact CG1-CB 4.31Å; V163-L166 WeakPolarHBondContact O-CB 3.22Å; V163-L166 PolarHBondContact O-N 3.49Å; V163-N358 PolarHBondContact N-O 2.95Å; V163-D359 HydrophobicContact CG2-CB 4.12Å
164P90.3Very high92.4Very high57 Ų5724.6 Ų24.637%0.3716%0.158SC..THydrogen-bonded Turntrans-54.7130.4-179.6-2633000113.1A127 N156 G162 L166A127-P164 HydrophobicContact CB-CB 4.26Å; A127-P164 WeakPolarHBondContact CB-O 3.36Å; N156-P164 CarbonylContact O-C 3.58Å; N156-P164 VanDerWaalsContact O-CA 3.3Å; N156-P164 WeakPolarHBondContact O-CA 3.09Å; G162-P164 WeakPolarHBondContact O-CD 3.46Å; P164-L166 VanDerWaalsContact C-N 3.3Å
165G89.6Confident92.4Very high38 Ų3825.6 Ų25.639%0.39217%0.165SC..THydrogen-bonded Turntrans78.52.7-177.300000115.6N156 V163 D167N156-G165 PolarHBondContact O-N 3.05Å; V163-G165 PolarHBondContact O-N 2.81Å; G165-D167 PolarHBondContact O-N 2.84Å
166L91.2Very high92.5Very high11 Ų1126.6 Ų26.66%0.05817%0.17CC..  trans-86.785.1164.1-175.866.4000108.5N156 V163 P164 G360 F377 N443 H444N156-L166 WeakPolarHBondContact CB-O 3.48Å; N156-L166 PolarHBondContact ND2-O 3.5Å; V163-L166 HydrophobicContact CB-CB 4.09Å; V163-L166 HydrophobicContact CB-CD2 4.41Å; V163-L166 HydrophobicContact CG1-CB 4.31Å; V163-L166 WeakPolarHBondContact O-CB 3.22Å; V163-L166 PolarHBondContact O-N 3.49Å; P164-L166 VanDerWaalsContact C-N 3.3Å; L166-G360 VanDerWaalsContact CD2-CA 3.48Å; L166-F377 HydrophobicContact CD1-CE1 4.36Å; L166-F377 HydrophobicContact CD1-CZ 4.28Å; L166-F377 HydrophobicContact CD2-CE1 4.37Å; L166-F377 HydrophobicContact CG-CE1 3.89Å; L166-F377 HydrophobicContact CG-CZ 4.05Å; L166-N443 WeakPolarHBondContact CD1-O 3.3Å; L166-H444 HydrophobicContact CD1-CB 4.39Å; L166-H444 HydrophobicContact CD2-CB 4.22Å
167D94.1Very high92.8Very high23 Ų2331.4 Ų31.412%0.12320%0.196CC..SBendtrans-147.8177.1179.753.951.3000109.7W152 Y153 N156 G165 N169 F377W152-D167 WeakPolarHBondContact O-CB 3.31Å; Y153-D167 WeakPolarHBondContact O-CB 3.38Å; N156-D167 HydrophobicContact CB-CB 4.04Å; N156-D167 PolarHBondContact N-OD2 2.79Å; G165-D167 PolarHBondContact O-N 2.84Å; D167-N169 PolarHBondContact O-N 2.85Å; D167-N169 VanDerWaalsContact OD1-CA 3.3Å; D167-N169 WeakPolarHBondContact OD1-CA 3.46Å; D167-N169 PolarHBondContact OD1-N 3.19Å; D167-F377 VanDerWaalsContact C-CE2 3.5Å
168L96.7Very high93.1Very high0 Ų027.8 Ų27.80%017%0.173CC..  trans-71.4-2.1178.9-67.8173.1000113.2Y153 L154 V170 V251 T376 F377 E412 V416 V471 L472 A474Y153-L168 HydrophobicContact CD2-CD1 4.11Å; Y153-L168 WeakPolarHBondContact O-CB 3.45Å; Y153-L168 WeakPolarHBondContact O-CG 3.49Å; Y153-L168 PolarHBondContact O-N 2.82Å; L154-L168 HydrophobicContact CD2-CD1 4.45Å; L168-V170 HydrophobicContact CB-CG1 3.83Å; L168-V170 PolarHBondContact O-N 3.47Å; L168-V251 HydrophobicContact CD1-CG2 3.81Å; L168-T376 HydrophobicContact CD2-CG2 3.76Å; L168-F377 HydrophobicContact CD2-CD2 3.99Å; L168-F377 HydrophobicContact CD2-CE2 3.94Å; L168-F377 HydrophobicContact CG-CD2 3.9Å; L168-F377 HydrophobicContact CG-CE2 3.91Å; L168-E412 HydrophobicContact CD1-CB 3.95Å; L168-E412 HydrophobicContact CD1-CG 4.1Å; L168-V416 HydrophobicContact CD1-CG2 4.37Å; L168-V416 HydrophobicContact CD2-CG2 4.29Å; L168-V471 HydrophobicContact CD2-CG1 4.48Å; L168-L472 HydrophobicContact CD2-CB 4.32Å; L168-A474 WeakPolarHBondContact O-CB 3.13Å; L168-A474 PolarHBondContact O-N 2.99Å
169N96Very high93.6Very high10 Ų1027 Ų275%0.05316%0.162CC..  trans57.134.2-178.2-164.530.8000113.6R128 D167 L171 A172 D473R128-N169 PolarHBondContact NE-OD1 3.04Å; R128-N169 VanDerWaalsContact NE-OD1 3.11Å; R128-N169 PolarHBondContact NH2-OD1 3.04Å; D167-N169 PolarHBondContact O-N 2.85Å; D167-N169 VanDerWaalsContact OD1-CA 3.3Å; D167-N169 WeakPolarHBondContact OD1-CA 3.46Å; D167-N169 PolarHBondContact OD1-N 3.19Å; N169-L171 VanDerWaalsContact C-N 3.3Å; N169-L171 PolarHBondContact O-N 2.68Å; N169-A172 WeakPolarHBondContact O-CB 3.43Å; N169-A172 PolarHBondContact O-N 2.72Å; N169-A172 VanDerWaalsContact O-N 3.16Å; N169-A172 WeakPolarHBondContact OD1-CB 3.42Å; N169-D473 PolarHBondContact ND2-OD1 3.1Å; N169-D473 PolarHBondContact ND2-OD2 3.36Å
170V98.2Very high94.1Very high0 Ų025.3 Ų25.30%015%0.154CC..Hα-helixtrans-65.3-30.5-176.5-61.10000113L154 L168 A172 A173 W174 V251 A474L154-V170 HydrophobicContact CB-CG2 3.79Å; L154-V170 HydrophobicContact CD2-CG1 4.02Å; L154-V170 HydrophobicContact CD2-CG2 3.98Å; L154-V170 HydrophobicContact CG-CG2 4.43Å; L154-V170 WeakPolarHBondContact O-CG2 3.46Å; L168-V170 HydrophobicContact CB-CG1 3.83Å; L168-V170 PolarHBondContact O-N 3.47Å; V170-A172 PolarHBondContact O-N 3.24Å; V170-A173 WeakPolarHBondContact O-CA 3.28Å; V170-A173 WeakPolarHBondContact O-CB 3.09Å; V170-A173 PolarHBondContact O-N 3.13Å; V170-W174 HydrophobicContact CB-CD2 4.34Å; V170-W174 HydrophobicContact CB-CH2 4.41Å; V170-W174 HydrophobicContact CB-CZ2 3.89Å; V170-W174 HydrophobicContact CG2-CD2 4.3Å; V170-W174 HydrophobicContact CG2-CE3 4.34Å; V170-W174 HydrophobicContact CG2-CH2 3.64Å; V170-W174 HydrophobicContact CG2-CZ2 3.61Å; V170-W174 HydrophobicContact CG2-CZ3 4.02Å; V170-W174 VanDerWaalsContact O-CG 3.31Å; V170-W174 PolarHBondContact O-N 3.14Å; V170-V251 HydrophobicContact CG1-CG1 3.88Å; V170-A474 HydrophobicContact CG1-CB 4.18Å
171L98.2Very high94.9Very high4 Ų428.6 Ų28.62%0.02116%0.162CC..Hα-helixtrans-58.8-34.3176-66.7-178.7000111.5L130 E134 L137 F148 H155 N169 W174 S175L130-L171 HydrophobicContact CD1-CD1 4.44Å; E134-L171 HydrophobicContact CB-CB 4.24Å; E134-L171 HydrophobicContact CG-CB 4.23Å; L137-L171 HydrophobicContact CB-CD2 4.17Å; F148-L171 HydrophobicContact CZ-CD2 4.35Å; H155-L171 HydrophobicContact CB-CD1 4.21Å; N169-L171 VanDerWaalsContact C-N 3.3Å; N169-L171 PolarHBondContact O-N 2.68Å; L171-W174 HydrophobicContact CD2-CE3 3.71Å; L171-W174 HydrophobicContact CD2-CZ3 3.89Å; L171-S175 WeakPolarHBondContact O-CB 3.4Å; L171-S175 PolarHBondContact O-N 3.19Å; L171-S175 PolarHBondContact O-OG 3.13Å
172A97.4Very high95.6Very high9 Ų927.4 Ų27.47%0.07417%0.173CC..Hα-helixtrans-66.9-36.617500000112.4E134 N169 V170 S175 Q176E134-A172 WeakPolarHBondContact OE1-CA 3.22Å; E134-A172 VanDerWaalsContact OE1-CB 3.3Å; E134-A172 WeakPolarHBondContact OE1-CB 3.25Å; N169-A172 WeakPolarHBondContact O-CB 3.43Å; N169-A172 PolarHBondContact O-N 2.72Å; N169-A172 VanDerWaalsContact O-N 3.16Å; N169-A172 WeakPolarHBondContact OD1-CB 3.42Å; V170-A172 PolarHBondContact O-N 3.24Å; A172-S175 PolarHBondContact O-OG 3.37Å; A172-Q176 WeakPolarHBondContact O-CG 3.38Å; A172-Q176 PolarHBondContact O-NE2 2.78Å
173A98.2Very high96.2Very high0 Ų027.1 Ų27.10%017%0.17CC..Hα-helixtrans-69.1-50.2172.700000111.5V170 S175 Q176 I178 L419 A474 V478V170-A173 WeakPolarHBondContact O-CA 3.28Å; V170-A173 WeakPolarHBondContact O-CB 3.09Å; V170-A173 PolarHBondContact O-N 3.13Å; A173-S175 VanDerWaalsContact C-N 3.31Å; A173-S175 PolarHBondContact O-N 2.98Å; A173-Q176 WeakPolarHBondContact O-CA 3.46Å; A173-Q176 VanDerWaalsContact O-CB 3.3Å; A173-Q176 WeakPolarHBondContact O-CB 3.26Å; A173-Q176 PolarHBondContact O-N 3.08Å; A173-I178 CarbonylContact C-O 3.43Å; A173-I178 PolarHBondContact O-N 2.99Å; A173-L419 HydrophobicContact CB-CD1 3.91Å; A173-A474 HydrophobicContact CB-CB 4.26Å; A173-V478 HydrophobicContact CB-CB 4.38Å; A173-V478 HydrophobicContact CB-CG2 3.9Å
174W98.6Very high96.7Very high11 Ų1127.1 Ų27.14%0.04217%0.169CC..Hα-helixtrans-63.9-33.8-178.8-59.7-10.2000112.7L137 R141 F148 L154 V170 L171 Q176 N177 I178 T179 V249 G250 V251 P253L137-W174 HydrophobicContact CD1-CB 4.13Å; R141-W174 HydrophobicContact CG-CZ3 4.29Å; F148-W174 HydrophobicContact CE2-CH2 4.26Å; F148-W174 HydrophobicContact CE2-CZ3 4.06Å; F148-W174 HydrophobicContact CZ-CZ3 4.46Å; L154-W174 HydrophobicContact CD1-CH2 4.24Å; V170-W174 HydrophobicContact CB-CD2 4.34Å; V170-W174 HydrophobicContact CB-CH2 4.41Å; V170-W174 HydrophobicContact CB-CZ2 3.89Å; V170-W174 HydrophobicContact CG2-CD2 4.3Å; V170-W174 HydrophobicContact CG2-CE3 4.34Å; V170-W174 HydrophobicContact CG2-CH2 3.64Å; V170-W174 HydrophobicContact CG2-CZ2 3.61Å; V170-W174 HydrophobicContact CG2-CZ3 4.02Å; V170-W174 VanDerWaalsContact O-CG 3.31Å; V170-W174 PolarHBondContact O-N 3.14Å; L171-W174 HydrophobicContact CD2-CE3 3.71Å; L171-W174 HydrophobicContact CD2-CZ3 3.89Å; W174-Q176 PolarHBondContact O-N 3.4Å; W174-Q176 VanDerWaalsContact O-N 3.16Å; W174-N177 WeakPolarHBondContact O-CA 3.49Å; W174-N177 PolarHBondContact O-N 2.94Å; W174-I178 WeakPolarHBondContact CA-O 3.3Å; W174-I178 VanDerWaalsContact CD1-O 3.25Å; W174-T179 HydrophobicContact CB-CG2 4.49Å; W174-T179 HydrophobicContact CG-CG2 4.24Å; W174-V249 HydrophobicContact CH2-CG1 3.75Å; W174-V249 HydrophobicContact CH2-CG2 4.17Å; W174-V249 HydrophobicContact CZ3-CG1 4.43Å; W174-G250 WeakPolarHBondContact CZ2-O 3.33Å; W174-V251 PolarHBondContact NE1-O 3.43Å; W174-P253 HydrophobicContact CZ2-CG 4.41Å
175S97.9Very high97.1Very high21 Ų2124.4 Ų24.415%0.14715%0.151CC..THydrogen-bonded Turntrans-62.7-20.2173.478.70000112.8K133 L171 A172 A173 N177K133-S175 VanDerWaalsContact CD-O 3.3Å; K133-S175 WeakPolarHBondContact CD-O 3.32Å; K133-S175 WeakPolarHBondContact CE-O 3.27Å; K133-S175 PolarHBondContact NZ-O 2.94Å; L171-S175 WeakPolarHBondContact O-CB 3.4Å; L171-S175 PolarHBondContact O-N 3.19Å; L171-S175 PolarHBondContact O-OG 3.13Å; A172-S175 PolarHBondContact O-OG 3.37Å; A173-S175 VanDerWaalsContact C-N 3.31Å; A173-S175 PolarHBondContact O-N 2.98Å; S175-N177 PolarHBondContact O-N 3.32Å
176Q96.8Very high97.5Very high57 Ų5722.6 Ų22.627%0.26613%0.132SC..THydrogen-bonded Turntrans-88.210.2172.3-58.7173.46400113A172 A173 W174 I178A172-Q176 WeakPolarHBondContact O-CG 3.38Å; A172-Q176 PolarHBondContact O-NE2 2.78Å; A173-Q176 WeakPolarHBondContact O-CA 3.46Å; A173-Q176 VanDerWaalsContact O-CB 3.3Å; A173-Q176 WeakPolarHBondContact O-CB 3.26Å; A173-Q176 PolarHBondContact O-N 3.08Å; W174-Q176 PolarHBondContact O-N 3.4Å; W174-Q176 VanDerWaalsContact O-N 3.16Å; Q176-I178 VanDerWaalsContact C-N 3.28Å; Q176-I178 HydrophobicContact CB-CG1 4.3Å; Q176-I178 PolarHBondContact O-N 2.85Å
177N97.6Very high97.9Very high105 Ų10522.2 Ų22.256%0.56113%0.13SC*.THydrogen-bonded Turntrans58.836.9-173.5-16452.2000112.5W174 S175 R181W174-N177 WeakPolarHBondContact O-CA 3.49Å; W174-N177 PolarHBondContact O-N 2.94Å; S175-N177 PolarHBondContact O-N 3.32Å; N177-R181 PolarHBondContact O-NH2 2.99Å
178I98.7Very high98.1Very high16 Ų1621.1 Ų21.18%0.08212%0.124CC..  trans-113.4120.9174.4-61.7-62.6000107.1A173 W174 Q176 L419 E422 A423 V478A173-I178 CarbonylContact C-O 3.43Å; A173-I178 PolarHBondContact O-N 2.99Å; W174-I178 WeakPolarHBondContact CA-O 3.3Å; W174-I178 VanDerWaalsContact CD1-O 3.25Å; Q176-I178 VanDerWaalsContact C-N 3.28Å; Q176-I178 HydrophobicContact CB-CG1 4.3Å; Q176-I178 PolarHBondContact O-N 2.85Å; I178-L419 HydrophobicContact CG2-CB 4.04Å; I178-L419 HydrophobicContact CG2-CD2 4.14Å; I178-L419 WeakPolarHBondContact CG2-O 3.37Å; I178-E422 WeakPolarHBondContact CA-OE2 3.23Å; I178-E422 HydrophobicContact CD1-CG 4.05Å; I178-E422 HydrophobicContact CG2-CB 4.21Å; I178-E422 HydrophobicContact CG2-CG 4.43Å; I178-A423 HydrophobicContact CD1-CB 4.3Å; I178-A423 HydrophobicContact CG1-CB 4.49Å; I178-A423 HydrophobicContact CG2-CB 4.47Å; I178-V478 HydrophobicContact CB-CG1 4.22Å; I178-V478 HydrophobicContact CG1-CG1 3.89Å; I178-V478 HydrophobicContact CG2-CG1 4.25Å; I178-V478 HydrophobicContact CG2-CG2 3.97Å
179T98.5Very high98Very high15 Ų1521.1 Ų21.19%0.09213%0.125CC..SBendtrans-141.19.7-171.646.70000113W174 R181 A252 P253 D254 L419 E422W174-T179 HydrophobicContact CB-CG2 4.49Å; W174-T179 HydrophobicContact CG-CG2 4.24Å; T179-R181 PolarHBondContact OG1-NH1 3.39Å; T179-A252 CarbonylContact O-C 3.59Å; T179-A252 VanDerWaalsContact O-CA 3.28Å; T179-A252 WeakPolarHBondContact O-CA 3.47Å; T179-P253 HydrophobicContact CG2-CG 4.35Å; T179-P253 WeakPolarHBondContact O-CD 3.42Å; T179-D254 WeakPolarHBondContact CB-OD2 3.26Å; T179-D254 PolarHBondContact O-N 3.32Å; T179-D254 WeakPolarHBondContact OG1-CB 3.14Å; T179-D254 PolarHBondContact OG1-OD2 2.75Å; T179-L419 VanDerWaalsContact CA-CD2 3.5Å; T179-E422 PolarHBondContact N-OE2 3.03Å
180G98.7Very high98Very high0 Ų020.7 Ų20.70%012%0.122CC..  trans99.212.1174.900000115.3G182 V183 S255 E422G180-G182 PolarHBondContact O-N 2.98Å; G180-V183 PolarHBondContact O-N 3.5Å; G180-S255 WeakPolarHBondContact O-CA 3.33Å; G180-S255 VanDerWaalsContact O-CB 3.28Å; G180-S255 WeakPolarHBondContact O-CB 3.49Å; G180-E422 WeakPolarHBondContact CA-OE2 3.28Å; G180-E422 PolarHBondContact N-OE2 3.35Å
181R98.7Very high97.9Very high92 Ų9220.8 Ų20.835%0.34712%0.123SC..THydrogen-bonded Turntrans-61.3136.7-173.1-73.9-179.7-65.5-90.7-8.8112.5N177 T179 V183 D254 E422N177-R181 PolarHBondContact O-NH2 2.99Å; T179-R181 PolarHBondContact OG1-NH1 3.39Å; R181-V183 VanDerWaalsContact C-N 3.26Å; R181-V183 PolarHBondContact O-N 3.34Å; R181-D254 HydrophobicContact CG-CB 3.47Å; R181-D254 VanDerWaalsContact CG-CB 3.47Å; R181-D254 IonicContact NH1-OD2 3.11Å; R181-D254 PolarHBondContact NH1-OD2 3.38Å; R181-D254 VanDerWaalsContact NH1-OD2 3.11Å; R181-E422 HydrophobicContact CB-CG 4.47Å; R181-E422 IonicContact CZ-OE1 3.32Å; R181-E422 PolarHBondContact N-OE2 3.03Å; R181-E422 IonicContact NE-OE1 2.97Å; R181-E422 PolarHBondContact NE-OE1 3.14Å; R181-E422 VanDerWaalsContact NE-OE1 3.14Å; R181-E422 IonicContact NH2-OE1 3.19Å; R181-E422 PolarHBondContact NH2-OE1 3.37Å
182G98Very high97.8Very high76 Ų7620.6 Ų20.678%0.78412%0.122SC*.THydrogen-bonded Turntrans78.38.7176.800000114.3G180G180-G182 PolarHBondContact O-N 2.98Å
183V98.8Very high97.8Very high4 Ų420.2 Ų20.22%0.02412%0.119CC..  trans-108.1136.9175.1-174.50000109.7G180 R181 K256 D285 I286 A418 L421G180-V183 PolarHBondContact O-N 3.5Å; R181-V183 VanDerWaalsContact C-N 3.26Å; R181-V183 PolarHBondContact O-N 3.34Å; V183-K256 PolarHBondContact O-N 3.11Å; V183-D285 WeakPolarHBondContact CA-OD2 3.4Å; V183-D285 HydrophobicContact CG1-CB 3.7Å; V183-I286 HydrophobicContact CG1-CD1 4.09Å; V183-I286 HydrophobicContact CG1-CG1 4.37Å; V183-A418 HydrophobicContact CB-CB 4.1Å; V183-A418 HydrophobicContact CG1-CB 3.79Å; V183-L421 HydrophobicContact CG1-CB 4.42Å; V183-L421 HydrophobicContact CG1-CD1 4Å; V183-L421 HydrophobicContact CG2-CB 3.69Å
184I98.8Very high97.8Very high20 Ų2022.1 Ų22.110%0.10313%0.127CC..EExtended strand (participates in β ladder)trans-112.4121.9174.3-47.7-169.9000110.4A204 A207 K256 A258 L283 I284 D285 I286I184-A204 HydrophobicContact CD1-CB 4.27Å; I184-A204 HydrophobicContact CG2-CB 4Å; I184-A207 HydrophobicContact CD1-CB 4.36Å; I184-A207 HydrophobicContact CG2-CB 3.96Å; I184-K256 WeakPolarHBondContact CA-O 3.34Å; I184-K256 HydrophobicContact CB-CB 4.42Å; I184-K256 HydrophobicContact CG1-CB 4.03Å; I184-K256 HydrophobicContact CG2-CB 4.35Å; I184-A258 HydrophobicContact CG2-CB 4.21Å; I184-L283 WeakPolarHBondContact CD1-O 3.48Å; I184-I284 HydrophobicContact CG2-CG1 4.37Å; I184-D285 PolarHBondContact N-OD2 3.17Å; I184-D285 PolarHBondContact O-N 2.73Å; I184-I286 PolarHBondContact O-N 3.11Å
185T98.9Very high97.7Very high0 Ų027.1 Ų27.10%015%0.153CC..EExtended strand (participates in β ladder)trans-104.6120.2172.6-59.90000110.4I187 V238 K256 V257 A258 I286 A414T185-I187 HydrophobicContact CG2-CD1 4.23Å; T185-V238 HydrophobicContact CG2-CG1 4.11Å; T185-V238 HydrophobicContact CG2-CG2 4.22Å; T185-K256 PolarHBondContact N-O 2.99Å; T185-V257 CarbonylContact O-C 3.01Å; T185-V257 VanDerWaalsContact O-CA 3.23Å; T185-V257 WeakPolarHBondContact O-CA 3.39Å; T185-V257 WeakPolarHBondContact O-CG2 3.47Å; T185-A258 PolarHBondContact O-N 2.79Å; T185-I286 CarbonylContact C-O 3.59Å; T185-I286 WeakPolarHBondContact CA-O 3.4Å; T185-I286 HydrophobicContact CG2-CB 4.12Å; T185-I286 HydrophobicContact CG2-CG2 4.2Å; T185-A414 HydrophobicContact CG2-CB 3.96Å
186A98.7Very high97.7Very high0 Ų026.1 Ų26.10%015%0.146CC..EExtended strand (participates in β ladder)trans-89.3128.1171.900000111.4A258 L260 I284 I286 Y287 S288A186-A258 CarbonylContact C-O 3.58Å; A186-A258 WeakPolarHBondContact CA-O 3.46Å; A186-A258 HydrophobicContact CB-CB 4.24Å; A186-L260 HydrophobicContact CB-CD1 3.84Å; A186-L260 HydrophobicContact CB-CG 4.02Å; A186-I284 HydrophobicContact CB-CD1 3.62Å; A186-I284 HydrophobicContact CB-CG1 4.06Å; A186-I284 HydrophobicContact CB-CG2 3.64Å; A186-I286 PolarHBondContact N-O 2.98Å; A186-Y287 HydrophobicContact CB-CD1 4.08Å; A186-Y287 HydrophobicContact CB-CE1 4.4Å; A186-S288 PolarHBondContact O-N 2.74Å
187I98.6Very high97.8Very high3 Ų327 Ų272%0.01516%0.157CC..EExtended strand (participates in β ladder)trans-93108.9172.1-55-56.9000108.1T185 D189 V192 C234 A235 V238 V257 A258 L260T185-I187 HydrophobicContact CG2-CD1 4.23Å; I187-D189 HydrophobicContact CG2-CB 3.81Å; I187-D189 PolarHBondContact O-N 3.22Å; I187-V192 HydrophobicContact CB-CG2 4.18Å; I187-C234 HydrophobicContact CD1-CB 4.41Å; I187-C234 HydrophobicContact CG2-CB 4.17Å; I187-A235 HydrophobicContact CG1-CB 3.98Å; I187-V238 HydrophobicContact CD1-CG2 4.22Å; I187-V257 HydrophobicContact CD1-CG2 4.34Å; I187-V257 HydrophobicContact CG1-CG2 3.68Å; I187-A258 PolarHBondContact N-O 3.14Å; I187-L260 PolarHBondContact O-N 3.04Å
188M97.7Very high97.8Very high0 Ų022 Ų220%013%0.13CC..EExtended strand (participates in β ladder)trans-8890177.3-65-170-57.300109.7L260 M262 A276 M277 Y287 S288 A289 W291 W328M188-L260 HydrophobicContact CG-CB 4.25Å; M188-L260 HydrophobicContact CG-CD1 4.02Å; M188-M262 HydrophobicContact CB-SD 3.98Å; M188-A276 HydrophobicContact SD-CB 4.48Å; M188-M277 HydrophobicContact CE-CG 4.13Å; M188-M277 HydrophobicContact SD-CG 3.8Å; M188-Y287 HydrophobicContact CG-CD1 4.29Å; M188-Y287 HydrophobicContact SD-CD1 3.8Å; M188-Y287 HydrophobicContact SD-CG 4.41Å; M188-S288 PolarHBondContact N-O 3.27Å; M188-A289 HydrophobicContact CE-CB 3.72Å; M188-W291 PolarHBondContact O-NE1 2.78Å; M188-W328 HydrophobicContact CE-CH2 4.19Å; M188-W328 HydrophobicContact CE-CZ3 3.92Å
189D96.1Very high97.8Very high1 Ų121.2 Ų21.21%0.00513%0.126CC..EExtended strand (participates in β ladder)trans-153.3-148.8-168.5-145.8-55.8000113.6K108 I187 H230 L260 R261 M262 L263K108-D189 VanDerWaalsContact CD-OD1 3.23Å; K108-D189 WeakPolarHBondContact CD-OD1 3.49Å; I187-D189 HydrophobicContact CG2-CB 3.81Å; I187-D189 PolarHBondContact O-N 3.22Å; D189-H230 IonicContact OD1-CG 2.73Å; D189-H230 IonicContact OD1-ND1 3.71Å; D189-H230 PolarHBondContact OD1-ND1 3.16Å; D189-H230 IonicContact OD2-CE1 3.68Å; D189-H230 PolarHBondContact OD2-CE1 2.94Å; D189-H230 IonicContact OD2-CG 3.61Å; D189-H230 IonicContact OD2-ND1 3.06Å; D189-H230 PolarHBondContact OD2-ND1 3.36Å; D189-L260 PolarHBondContact N-O 2.78Å; D189-L260 VanDerWaalsContact N-O 3.1Å; D189-R261 WeakPolarHBondContact O-CA 3.3Å; D189-M262 PolarHBondContact O-N 2.76Å; D189-L263 HydrophobicContact CB-CD1 4.48Å; D189-L263 PolarHBondContact O-N 3.41Å
190D94.8Very high97.7Very high0 Ų022.8 Ų22.80%014%0.141CC..SBendtrans-85.80.6-179.359.512.5000115.1K108 N228 H230 G231 R261K108-D190 HydrophobicContact CD-CB 4.19Å; K108-D190 IonicContact NZ-OD2 3.9Å; K108-D190 PolarHBondContact NZ-OD2 3.23Å; D190-N228 HydrophobicContact CB-CB 4.2Å; D190-N228 VanDerWaalsContact OD2-C 3.25Å; D190-N228 WeakPolarHBondContact OD2-CA 3.15Å; D190-H230 WeakPolarHBondContact OD2-CB 3.03Å; D190-H230 PolarHBondContact OD2-N 3.46Å; D190-H230 VanDerWaalsContact OD2-N 3.16Å; D190-G231 WeakPolarHBondContact OD1-CA 3.36Å; D190-G231 PolarHBondContact OD1-N 2.72Å; D190-R261 WeakPolarHBondContact O-CD 3.34Å; D190-R261 WeakPolarHBondContact O-CG 3.4Å; D190-R261 PolarHBondContact O-NE 3.32Å
191G95.7Very high97.7Very high2 Ų225.1 Ų25.12%0.02116%0.164CC..  trans123.1166.4-179.900000112.5P218 G231 T232G191-P218 CarbonylContact C-O 3.52Å; G191-P218 WeakPolarHBondContact CA-O 3.44Å; G191-G231 CarbonylContact O-C 3.51Å; G191-G231 WeakPolarHBondContact O-CA 3.4Å; G191-T232 PolarHBondContact O-N 3.24Å
192V97.4Very high97.7Very high0 Ų021.4 Ų21.40%015%0.151CC..  trans-126.8125177.1176.80000108.4I187 Y194 P218 P220 A235I187-V192 HydrophobicContact CB-CG2 4.18Å; V192-Y194 VanDerWaalsContact O-CD1 3.26Å; V192-Y194 WeakPolarHBondContact O-CD1 3.44Å; V192-Y194 PolarHBondContact O-N 3.4Å; V192-P218 PolarHBondContact N-O 3.47Å; V192-P220 WeakPolarHBondContact O-CD 3.18Å; V192-A235 HydrophobicContact CG1-CB 3.81Å; V192-A235 HydrophobicContact CG2-CB 4.06Å
193D97.1Very high97.7Very high2 Ų219.7 Ų19.71%0.01112%0.122CC..  trans-70.574.2171.4-166.8-15.5000109.2L195 H196 Y219 P220 Y222 T232 L395 Y396D193-L195 PolarHBondContact O-N 2.78Å; D193-L195 PolarHBondContact OD1-N 3.12Å; D193-H196 WeakPolarHBondContact O-CB 3.29Å; D193-H196 PolarHBondContact O-N 2.7Å; D193-Y219 HydrophobicContact CB-CE2 4.41Å; D193-Y219 WeakPolarHBondContact OD1-CE2 3.32Å; D193-Y219 PolarHBondContact OD1-OH 3.36Å; D193-Y219 PolarHBondContact OD2-OH 3.17Å; D193-P220 HydrophobicContact CB-CG 4.09Å; D193-Y222 PolarHBondContact OD2-OH 2.73Å; D193-T232 HydrophobicContact CB-CG2 3.76Å; D193-T232 PolarHBondContact N-OG1 3.24Å; D193-L395 HydrophobicContact CB-CD2 4.1Å; D193-Y396 PolarHBondContact OD2-N 3.01Å
194Y96.8Very high97.7Very high40 Ų4019.5 Ų19.516%0.15712%0.12CC..THydrogen-bonded Turntrans-68.2-3.4-176.555.7-107.8000113.5V192 A200 Y203 P218 Y219V192-Y194 VanDerWaalsContact O-CD1 3.26Å; V192-Y194 WeakPolarHBondContact O-CD1 3.44Å; V192-Y194 PolarHBondContact O-N 3.4Å; Y194-A200 WeakPolarHBondContact O-CA 3.22Å; Y194-A200 WeakPolarHBondContact O-CB 3.35Å; Y194-Y203 VanDerWaalsContact CB-CD2 3.43Å; Y194-Y203 VanDerWaalsContact CB-CG 3.47Å; Y194-Y203 HydrophobicContact CD1-CE1 4.18Å; Y194-Y203 AromaticContact CD1-CE2 3.97Å; Y194-Y203 HydrophobicContact CD1-CE2 3.97Å; Y194-Y203 AromaticContact CD1-CZ 3.72Å; Y194-Y203 HydrophobicContact CD2-CD1 4.31Å; Y194-Y203 HydrophobicContact CD2-CE1 4.08Å; Y194-Y203 HydrophobicContact CG-CD1 4.07Å; Y194-Y203 HydrophobicContact CG-CD2 4.24Å; Y194-Y203 AromaticContact CG-CE1 3.81Å; Y194-Y203 HydrophobicContact CG-CE1 3.81Å; Y194-Y203 AromaticContact CG-CE2 3.99Å; Y194-Y203 HydrophobicContact CG-CE2 3.99Å; Y194-Y203 HydrophobicContact CG-CG 4.27Å; Y194-Y203 AromaticContact CG-CZ 3.77Å; Y194-P218 HydrophobicContact CD1-CG 4.46Å; Y194-P218 HydrophobicContact CE1-CG 4.44Å; Y194-Y219 HydrophobicContact CD1-CD2 4.04Å; Y194-Y219 HydrophobicContact CD2-CD2 4.48Å; Y194-Y219 AromaticContact CE1-CD2 3.64Å; Y194-Y219 HydrophobicContact CE1-CD2 3.64Å; Y194-Y219 HydrophobicContact CE1-CG 4.27Å; Y194-Y219 HydrophobicContact CE2-CD2 4.09Å; Y194-Y219 HydrophobicContact CG-CD2 4.44Å; Y194-Y219 AromaticContact CZ-CD2 3.65Å
195L97.5Very high97.7Very high115 Ų11521.2 Ų21.260%0.60214%0.138SC*.THydrogen-bonded Turntrans-91-7.3170.8-62.1178.3000112.2D193 Y219D193-L195 PolarHBondContact O-N 2.78Å; D193-L195 PolarHBondContact OD1-N 3.12Å; L195-Y219 HydrophobicContact CB-CE2 4.21Å; L195-Y219 HydrophobicContact CD1-CE2 3.92Å; L195-Y219 HydrophobicContact CG-CE2 3.95Å
196H98Very high97.6Very high1 Ų127 Ų271%0.00517%0.165CC..  trans-56.2127.3176.6-170.4-79.1000109.9D193 D198 I199 A200 I393 D394 G397 N398D193-H196 WeakPolarHBondContact O-CB 3.29Å; D193-H196 PolarHBondContact O-N 2.7Å; H196-D198 WeakPolarHBondContact ND1-CB 3.46Å; H196-D198 PolarHBondContact ND1-N 2.96Å; H196-D198 VanDerWaalsContact ND1-N 3.15Å; H196-D198 PolarHBondContact O-N 3.15Å; H196-I199 HydrophobicContact CB-CG2 3.93Å; H196-I199 PolarHBondContact O-N 2.85Å; H196-A200 WeakPolarHBondContact O-CB 3.39Å; H196-A200 PolarHBondContact O-N 2.77Å; H196-I393 HydrophobicContact CB-CD1 4.4Å; H196-D394 PolarHBondContact CD2-O 3.12Å; H196-G397 WeakPolarHBondContact CD2-CA 3.18Å; H196-G397 VanDerWaalsContact NE2-C 3.27Å; H196-G397 WeakPolarHBondContact NE2-CA 3.29Å; H196-N398 PolarHBondContact NE2-O 3.13Å
197P98.1Very high97.5Very high75 Ų7527 Ų2749%0.48717%0.165SC..THydrogen-bonded Turntrans-57.4-28.7-172.8-25.633.4000114V246P197-V246 HydrophobicContact CB-CG1 4.29Å; P197-V246 HydrophobicContact CB-CG2 4.26Å
198D98.4Very high97.5Very high0 Ų026.9 Ų26.90%016%0.164CC..THydrogen-bonded Turntrans-85.4-1.7-178.7-157.120.7000114.7H196 A240 I241 N244 V246 C247 G248 I393H196-D198 WeakPolarHBondContact ND1-CB 3.46Å; H196-D198 PolarHBondContact ND1-N 2.96Å; H196-D198 VanDerWaalsContact ND1-N 3.15Å; H196-D198 PolarHBondContact O-N 3.15Å; D198-A240 CarbonylContact O-C 3.57Å; D198-A240 WeakPolarHBondContact O-CA 3.1Å; D198-A240 WeakPolarHBondContact OD2-CB 3.43Å; D198-I241 WeakPolarHBondContact O-CG1 3.42Å; D198-I241 PolarHBondContact O-N 3.32Å; D198-I241 PolarHBondContact OD1-N 2.87Å; D198-N244 PolarHBondContact OD1-ND2 3.15Å; D198-N244 PolarHBondContact OD1-OD1 3.36Å; D198-V246 HydrophobicContact CB-CB 4.05Å; D198-V246 HydrophobicContact CB-CG1 3.79Å; D198-C247 WeakPolarHBondContact OD2-CB 3.24Å; D198-G248 PolarHBondContact OD2-N 2.86Å; D198-I393 HydrophobicContact CB-CG2 3.8Å; D198-I393 WeakPolarHBondContact OD2-CG2 3.42Å
199I98Very high97.4Very high0 Ų028.8 Ų28.80%017%0.172CC..THydrogen-bonded Turntrans-134-17.8178.1-147.3170000114H196 G201 N202 Y203 A235 V257 I393H196-I199 HydrophobicContact CB-CG2 3.93Å; H196-I199 PolarHBondContact O-N 2.85Å; I199-G201 PolarHBondContact O-N 2.92Å; I199-G201 VanDerWaalsContact O-N 3.11Å; I199-N202 CarbonylContact O-C 3.41Å; I199-N202 WeakPolarHBondContact O-CA 3.48Å; I199-N202 PolarHBondContact O-N 3.06Å; I199-Y203 PolarHBondContact O-N 2.99Å; I199-A235 VanDerWaalsContact CD1-C 3.48Å; I199-A235 HydrophobicContact CD1-CB 3.4Å; I199-A235 VanDerWaalsContact CD1-CB 3.4Å; I199-V257 HydrophobicContact CD1-CG1 3.6Å; I199-V257 HydrophobicContact CG1-CG1 3.76Å; I199-I393 HydrophobicContact CB-CD1 3.91Å; I199-I393 HydrophobicContact CD1-CD1 3.75Å; I199-I393 HydrophobicContact CG1-CD1 4.4Å; I199-I393 HydrophobicContact CG2-CD1 4.1Å
200A98.1Very high97.4Very high48 Ų4828.8 Ų28.840%0.39717%0.172SC..THydrogen-bonded Turntrans-55.7-34.4-174.800000113.4Y194 H196 N202Y194-A200 WeakPolarHBondContact O-CA 3.22Å; Y194-A200 WeakPolarHBondContact O-CB 3.35Å; H196-A200 WeakPolarHBondContact O-CB 3.39Å; H196-A200 PolarHBondContact O-N 2.77Å; A200-N202 VanDerWaalsContact C-N 3.29Å; A200-N202 PolarHBondContact O-N 2.71Å
201G97.6Very high97.3Very high48 Ų4829.7 Ų29.750%0.49518%0.176SC..THydrogen-bonded Turntrans-69.3-23.2174.700000114.4I199 K256I199-G201 PolarHBondContact O-N 2.92Å; I199-G201 VanDerWaalsContact O-N 3.11Å; G201-K256 PolarHBondContact O-NZ 2.87Å
202N98.6Very high97Very high14 Ų1430.9 Ų30.98%0.07518%0.184CC..THydrogen-bonded Turntrans-104.5-2.4-178.4-74.2-13.5000113.8I199 A200 A204 A239 I241 P253 S255 K256 V257I199-N202 CarbonylContact O-C 3.41Å; I199-N202 WeakPolarHBondContact O-CA 3.48Å; I199-N202 PolarHBondContact O-N 3.06Å; A200-N202 VanDerWaalsContact C-N 3.29Å; A200-N202 PolarHBondContact O-N 2.71Å; N202-A204 PolarHBondContact O-N 3.18Å; N202-A239 HydrophobicContact CB-CB 4.29Å; N202-A239 PolarHBondContact ND2-O 3.39Å; N202-I241 HydrophobicContact CB-CG1 4.5Å; N202-I241 WeakPolarHBondContact ND2-CG1 3.17Å; N202-P253 PolarHBondContact ND2-O 3.18Å; N202-S255 WeakPolarHBondContact CB-O 3.47Å; N202-S255 VanDerWaalsContact CG-O 3.3Å; N202-K256 CarbonylContact O-C 3.41Å; N202-K256 WeakPolarHBondContact O-CA 3.3Å; N202-K256 WeakPolarHBondContact O-CD 3.45Å; N202-V257 PolarHBondContact O-N 3.01Å
203Y98.6Very high96.6Very high40 Ų4033.7 Ų33.716%0.15720%0.204CC..BIsolated β-bridgetrans-65.1131.6175178.1-121000112.3Y194 I199 A205 S208 V257Y194-Y203 VanDerWaalsContact CB-CD2 3.43Å; Y194-Y203 VanDerWaalsContact CB-CG 3.47Å; Y194-Y203 HydrophobicContact CD1-CE1 4.18Å; Y194-Y203 AromaticContact CD1-CE2 3.97Å; Y194-Y203 HydrophobicContact CD1-CE2 3.97Å; Y194-Y203 AromaticContact CD1-CZ 3.72Å; Y194-Y203 HydrophobicContact CD2-CD1 4.31Å; Y194-Y203 HydrophobicContact CD2-CE1 4.08Å; Y194-Y203 HydrophobicContact CG-CD1 4.07Å; Y194-Y203 HydrophobicContact CG-CD2 4.24Å; Y194-Y203 AromaticContact CG-CE1 3.81Å; Y194-Y203 HydrophobicContact CG-CE1 3.81Å; Y194-Y203 AromaticContact CG-CE2 3.99Å; Y194-Y203 HydrophobicContact CG-CE2 3.99Å; Y194-Y203 HydrophobicContact CG-CG 4.27Å; Y194-Y203 AromaticContact CG-CZ 3.77Å; I199-Y203 PolarHBondContact O-N 2.99Å; Y203-A205 HydrophobicContact CD1-CB 4.11Å; Y203-A205 HydrophobicContact CE1-CB 3.55Å; Y203-S208 WeakPolarHBondContact CE2-OG 3.38Å; Y203-S208 WeakPolarHBondContact OH-CB 3.46Å; Y203-S208 PolarHBondContact OH-OG 3.36Å; Y203-V257 CarbonylContact C-O 3.51Å; Y203-V257 WeakPolarHBondContact CA-O 3.14Å
204A98.4Very high96.1Very high0 Ų038.8 Ų38.80%023%0.231CC..  trans-104.692.1172.300000110.3I184 N202 E206 A207 S208 K256 V257I184-A204 HydrophobicContact CD1-CB 4.27Å; I184-A204 HydrophobicContact CG2-CB 4Å; N202-A204 PolarHBondContact O-N 3.18Å; A204-E206 VanDerWaalsContact C-N 3.29Å; A204-E206 PolarHBondContact O-N 2.59Å; A204-A207 HydrophobicContact CB-CB 4.19Å; A204-A207 PolarHBondContact O-N 2.72Å; A204-S208 WeakPolarHBondContact O-CB 3.4Å; A204-S208 PolarHBondContact O-N 3Å; A204-S208 PolarHBondContact O-OG 3.38Å; A204-K256 HydrophobicContact CB-CB 4.02Å; A204-V257 PolarHBondContact N-O 2.99Å
205A98Very high95.8Very high56 Ų5639.7 Ų39.746%0.46324%0.238SC..G310 helixtrans-63.7-35.9179.600000112.3Y203 A207 S208Y203-A205 HydrophobicContact CD1-CB 4.11Å; Y203-A205 HydrophobicContact CE1-CB 3.55Å; A205-A207 PolarHBondContact O-N 2.89Å; A205-S208 PolarHBondContact O-N 2.73Å
206E96.9Very high95.6Very high122 Ų12236.7 Ų36.757%0.5723%0.23SC*.G310 helixtrans-65.3-20.8179.865.8-88.7-147.900114A204A204-E206 VanDerWaalsContact C-N 3.29Å; A204-E206 PolarHBondContact O-N 2.59Å
207A97.4Very high95.5Very high0 Ų043 Ų430%026%0.258CS..G310 helixtrans-108.46.5179.400000112.4I184 A204 A205 A258 L260 Y279 I284I184-A207 HydrophobicContact CD1-CB 4.36Å; I184-A207 HydrophobicContact CG2-CB 3.96Å; A204-A207 HydrophobicContact CB-CB 4.19Å; A204-A207 PolarHBondContact O-N 2.72Å; A205-A207 PolarHBondContact O-N 2.89Å; A207-A258 HydrophobicContact CB-CB 3.77Å; A207-A258 WeakPolarHBondContact O-CB 3.36Å; A207-L260 WeakPolarHBondContact O-CD2 3.48Å; A207-Y279 WeakPolarHBondContact O-CE1 3.33Å; A207-I284 HydrophobicContact CB-CD1 4.26Å; A207-I284 HydrophobicContact CB-CG1 3.8Å
208S98.3Very high95.4Very high1 Ų139.4 Ų39.41%0.00724%0.235CC..  trans-106.6150.4-173.9-71.20000112.5Y203 A204 A205 A258 G259 Y279Y203-S208 WeakPolarHBondContact CE2-OG 3.38Å; Y203-S208 WeakPolarHBondContact OH-CB 3.46Å; Y203-S208 PolarHBondContact OH-OG 3.36Å; A204-S208 WeakPolarHBondContact O-CB 3.4Å; A204-S208 PolarHBondContact O-N 3Å; A204-S208 PolarHBondContact O-OG 3.38Å; A205-S208 PolarHBondContact O-N 2.73Å; S208-A258 VanDerWaalsContact OG-CA 3.27Å; S208-A258 WeakPolarHBondContact OG-CA 3.38Å; S208-A258 WeakPolarHBondContact OG-CB 3.3Å; S208-G259 WeakPolarHBondContact CA-O 3.36Å; S208-G259 PolarHBondContact OG-N 3.09Å; S208-Y279 PolarHBondContact O-OH 2.72Å; S208-Y279 VanDerWaalsContact O-OH 3.06Å
209Y96.7Very high95.2Very high39 Ų3941.9 Ų41.915%0.15324%0.244CC..EExtended strand (participates in β ladder)trans-162.5143.3178.9-161.7-101.3000113.3F211 D215 G259 L260 R261 Y279Y209-F211 AromaticContact CD1-CD1 3.71Å; Y209-F211 HydrophobicContact CD1-CD1 3.71Å; Y209-F211 AromaticContact CD1-CD2 3.87Å; Y209-F211 HydrophobicContact CD1-CD2 3.87Å; Y209-F211 AromaticContact CD1-CE1 3.58Å; Y209-F211 HydrophobicContact CD1-CE1 3.58Å; Y209-F211 AromaticContact CD1-CE2 3.75Å; Y209-F211 HydrophobicContact CD1-CE2 3.75Å; Y209-F211 AromaticContact CD1-CG 3.83Å; Y209-F211 HydrophobicContact CD1-CG 3.83Å; Y209-F211 AromaticContact CD1-CZ 3.59Å; Y209-F211 HydrophobicContact CD1-CZ 3.59Å; Y209-F211 AromaticContact CE1-CD1 3.91Å; Y209-F211 HydrophobicContact CE1-CD1 3.91Å; Y209-F211 AromaticContact CE1-CE1 3.95Å; Y209-F211 HydrophobicContact CE1-CE1 3.95Å; Y209-F211 HydrophobicContact CE1-CG 4.32Å; Y209-F211 HydrophobicContact CE1-CZ 4.4Å; Y209-F211 HydrophobicContact CG-CE2 4.3Å; Y209-F211 HydrophobicContact CG-CZ 4.2Å; Y209-D215 WeakPolarHBondContact CD2-O 3.25Å; Y209-D215 WeakPolarHBondContact CE2-O 3.24Å; Y209-G259 PolarHBondContact N-O 2.56Å; Y209-L260 WeakPolarHBondContact O-CA 3.24Å; Y209-R261 PolarHBondContact O-N 3.04Å; Y209-Y279 HydrophobicContact CD2-CE2 4.05Å; Y209-Y279 AromaticContact CG-CE2 3.99Å; Y209-Y279 HydrophobicContact CG-CE2 3.99Å
210D95.2Very high95Very high1 Ų142 Ų421%0.00525%0.245CC..EExtended strand (participates in β ladder)trans-98.3102.1171.8-168.8-15.4000110.8S212 S213 N214 D215 P218 R261D210-S212 WeakPolarHBondContact OD1-CA 3.34Å; D210-S212 VanDerWaalsContact OD1-CB 3.29Å; D210-S212 WeakPolarHBondContact OD1-CB 3.24Å; D210-S212 PolarHBondContact OD1-N 2.98Å; D210-S213 PolarHBondContact OD1-N 3.49Å; D210-S213 VanDerWaalsContact OD2-CB 3.25Å; D210-S213 WeakPolarHBondContact OD2-CB 3.45Å; D210-S213 PolarHBondContact OD2-OG 3.22Å; D210-N214 WeakPolarHBondContact O-CA 3.32Å; D210-N214 PolarHBondContact O-N 3.48Å; D210-D215 WeakPolarHBondContact CA-O 3.21Å; D210-D215 WeakPolarHBondContact CB-O 3.44Å; D210-D215 PolarHBondContact N-O 2.99Å; D210-D215 PolarHBondContact O-N 3.05Å; D210-D215 VanDerWaalsContact O-N 3.16Å; D210-P218 HydrophobicContact CB-CB 4.46Å; D210-R261 HydrophobicContact CB-CB 4.39Å; D210-R261 IonicContact OD2-CZ 2.77Å; D210-R261 IonicContact OD2-NE 2.77Å; D210-R261 IonicContact OD2-NH1 3.6Å; D210-R261 PolarHBondContact OD2-NH1 3.47Å
211F92.4Very high94.5Very high19 Ų1945.4 Ų45.48%0.08325%0.247CC..THydrogen-bonded Turntrans-81.1-15.6174-64.5-83.2000113.6Y209 L260 R261 M262 I272 A275 A276 Y279Y209-F211 AromaticContact CD1-CD1 3.71Å; Y209-F211 HydrophobicContact CD1-CD1 3.71Å; Y209-F211 AromaticContact CD1-CD2 3.87Å; Y209-F211 HydrophobicContact CD1-CD2 3.87Å; Y209-F211 AromaticContact CD1-CE1 3.58Å; Y209-F211 HydrophobicContact CD1-CE1 3.58Å; Y209-F211 AromaticContact CD1-CE2 3.75Å; Y209-F211 HydrophobicContact CD1-CE2 3.75Å; Y209-F211 AromaticContact CD1-CG 3.83Å; Y209-F211 HydrophobicContact CD1-CG 3.83Å; Y209-F211 AromaticContact CD1-CZ 3.59Å; Y209-F211 HydrophobicContact CD1-CZ 3.59Å; Y209-F211 AromaticContact CE1-CD1 3.91Å; Y209-F211 HydrophobicContact CE1-CD1 3.91Å; Y209-F211 AromaticContact CE1-CE1 3.95Å; Y209-F211 HydrophobicContact CE1-CE1 3.95Å; Y209-F211 HydrophobicContact CE1-CG 4.32Å; Y209-F211 HydrophobicContact CE1-CZ 4.4Å; Y209-F211 HydrophobicContact CG-CE2 4.3Å; Y209-F211 HydrophobicContact CG-CZ 4.2Å; F211-L260 HydrophobicContact CE2-CB 4.26Å; F211-L260 HydrophobicContact CE2-CD2 4.25Å; F211-R261 WeakPolarHBondContact CA-O 3.31Å; F211-R261 WeakPolarHBondContact CB-O 3.46Å; F211-R261 PolarHBondContact N-O 3.26Å; F211-M262 HydrophobicContact CB-CB 4.26Å; F211-I272 HydrophobicContact CB-CG2 3.96Å; F211-A275 HydrophobicContact CD1-CB 4.1Å; F211-A275 HydrophobicContact CE1-CB 3.67Å; F211-A275 HydrophobicContact CZ-CB 4.48Å; F211-A276 HydrophobicContact CD2-CB 3.94Å; F211-A276 HydrophobicContact CE2-CB 3.8Å; F211-A276 HydrophobicContact CZ-CB 4.31Å; F211-Y279 HydrophobicContact CE2-CG 4.5Å; F211-Y279 AromaticContact CZ-CD2 3.89Å; F211-Y279 HydrophobicContact CZ-CD2 3.89Å; F211-Y279 AromaticContact CZ-CG 3.95Å; F211-Y279 HydrophobicContact CZ-CG 3.95Å
212S90Very high93.9Very high28 Ų2846.9 Ų46.920%0.19624%0.239CC..THydrogen-bonded Turntrans-76.4-39.3173.1-74.90000111.2D210 R261 D264D210-S212 WeakPolarHBondContact OD1-CA 3.34Å; D210-S212 VanDerWaalsContact OD1-CB 3.29Å; D210-S212 WeakPolarHBondContact OD1-CB 3.24Å; D210-S212 PolarHBondContact OD1-N 2.98Å; S212-R261 PolarHBondContact N-O 3Å; S212-D264 WeakPolarHBondContact CB-O 3.37Å; S212-D264 PolarHBondContact OG-O 3.42Å
213S88.1Confident93.1Very high59 Ų5947.4 Ų47.441%0.41324%0.242SC..THydrogen-bonded Turntrans-103.2-12.7-178.1-45.70000113.9D210 D215D210-S213 PolarHBondContact OD1-N 3.49Å; D210-S213 VanDerWaalsContact OD2-CB 3.25Å; D210-S213 WeakPolarHBondContact OD2-CB 3.45Å; D210-S213 PolarHBondContact OD2-OG 3.22Å; S213-D215 WeakPolarHBondContact CB-OD2 3.42Å
214N86.9Confident92Very high108 Ų10853.4 Ų53.458%0.57828%0.277SS*.THydrogen-bonded Turntrans57.153.5-172.2-62.6-50.4000113D210D210-N214 WeakPolarHBondContact O-CA 3.32Å; D210-N214 PolarHBondContact O-N 3.48Å
215D91.6Very high90.9Very high59 Ų5958.8 Ų58.832%0.31631%0.306SS..BIsolated β-bridgetrans-143.3177.7173.367.250.2000111.7Y209 D210 S213 F217Y209-D215 WeakPolarHBondContact CD2-O 3.25Å; Y209-D215 WeakPolarHBondContact CE2-O 3.24Å; D210-D215 WeakPolarHBondContact CA-O 3.21Å; D210-D215 WeakPolarHBondContact CB-O 3.44Å; D210-D215 PolarHBondContact N-O 2.99Å; D210-D215 PolarHBondContact O-N 3.05Å; D210-D215 VanDerWaalsContact O-N 3.16Å; S213-D215 WeakPolarHBondContact CB-OD2 3.42Å; D215-F217 VanDerWaalsContact C-N 3.28Å; D215-F217 HydrophobicContact CB-CD2 4.47Å; D215-F217 PolarHBondContact O-N 3.47Å; D215-F217 WeakPolarHBondContact OD1-CA 3.06Å; D215-F217 WeakPolarHBondContact OD1-CB 3.42Å; D215-F217 PolarHBondContact OD1-N 2.9Å
216A93Very high90.1Very high53 Ų5360.3 Ų60.344%0.43830%0.3SS..SBendtrans-84.87-175.800000114.2P218A216-P218 VanDerWaalsContact O-CD 3.27Å; A216-P218 WeakPolarHBondContact O-CD 2.83Å
217F94.9Very high89.3Confident133 Ų13359.4 Ų59.458%0.58329%0.294SS*.  trans-119.282.2-169-52.7-69.7000110.9D215 Y219D215-F217 VanDerWaalsContact C-N 3.28Å; D215-F217 HydrophobicContact CB-CD2 4.47Å; D215-F217 PolarHBondContact O-N 3.47Å; D215-F217 WeakPolarHBondContact OD1-CA 3.06Å; D215-F217 WeakPolarHBondContact OD1-CB 3.42Å; D215-F217 PolarHBondContact OD1-N 2.9Å; F217-Y219 PolarHBondContact O-N 3.17Å
218P95.8Very high88.9Confident0 Ų059.4 Ų59.40%029%0.294CS..  trans-74.741-178.137.5-43.3000113.2G191 V192 Y194 D210 A216 G259 R261G191-P218 CarbonylContact C-O 3.52Å; G191-P218 WeakPolarHBondContact CA-O 3.44Å; V192-P218 PolarHBondContact N-O 3.47Å; Y194-P218 HydrophobicContact CD1-CG 4.46Å; Y194-P218 HydrophobicContact CE1-CG 4.44Å; D210-P218 HydrophobicContact CB-CB 4.46Å; A216-P218 VanDerWaalsContact O-CD 3.27Å; A216-P218 WeakPolarHBondContact O-CD 2.83Å; P218-G259 VanDerWaalsContact CB-O 3.32Å; P218-G259 WeakPolarHBondContact CB-O 3.27Å; P218-G259 VanDerWaalsContact CG-O 3.26Å; P218-G259 WeakPolarHBondContact CG-O 3.39Å; P218-R261 HydrophobicContact CB-CB 3.69Å
219Y95.1Very high88.6Confident52 Ų5259.8 Ų59.820%0.20430%0.297CS..  trans-71.1135.1179-157.2-98.3000109.6D193 Y194 L195 F217 R221 Y222 R261D193-Y219 HydrophobicContact CB-CE2 4.41Å; D193-Y219 WeakPolarHBondContact OD1-CE2 3.32Å; D193-Y219 PolarHBondContact OD1-OH 3.36Å; D193-Y219 PolarHBondContact OD2-OH 3.17Å; Y194-Y219 HydrophobicContact CD1-CD2 4.04Å; Y194-Y219 HydrophobicContact CD2-CD2 4.48Å; Y194-Y219 AromaticContact CE1-CD2 3.64Å; Y194-Y219 HydrophobicContact CE1-CD2 3.64Å; Y194-Y219 HydrophobicContact CE1-CG 4.27Å; Y194-Y219 HydrophobicContact CE2-CD2 4.09Å; Y194-Y219 HydrophobicContact CG-CD2 4.44Å; Y194-Y219 AromaticContact CZ-CD2 3.65Å; L195-Y219 HydrophobicContact CB-CE2 4.21Å; L195-Y219 HydrophobicContact CD1-CE2 3.92Å; L195-Y219 HydrophobicContact CG-CE2 3.95Å; F217-Y219 PolarHBondContact O-N 3.17Å; Y219-R221 PolarHBondContact O-N 3.49Å; Y219-Y222 HydrophobicContact CE1-CD1 4.25Å; Y219-Y222 AromaticContact CE1-CE1 3.65Å; Y219-Y222 HydrophobicContact CE1-CE1 3.65Å; Y219-Y222 HydrophobicContact CE1-CE2 4.21Å; Y219-Y222 AromaticContact CE1-CZ 3.69Å; Y219-Y222 AromaticContact CZ-CZ 3.92Å; Y219-Y222 PolarHBondContact OH-OH 3.42Å; Y219-R261 WeakPolarHBondContact O-CD 3.16Å; Y219-R261 VanDerWaalsContact O-CZ 3.24Å; Y219-R261 PolarHBondContact O-NE 3.26Å; Y219-R261 PolarHBondContact O-NH1 2.72Å
220P93.7Very high88.4Confident1 Ų158.6 Ų58.61%0.00629%0.293CS..  trans-66.6135.9178.627.3-33.9000109.7V192 D193 Y222 N228 L395V192-P220 WeakPolarHBondContact O-CD 3.18Å; D193-P220 HydrophobicContact CB-CG 4.09Å; P220-Y222 HydrophobicContact CG-CE1 4.27Å; P220-Y222 WeakPolarHBondContact O-CD1 3.34Å; P220-Y222 PolarHBondContact O-N 3.35Å; P220-N228 HydrophobicContact CB-CB 3.99Å; P220-N228 VanDerWaalsContact CB-O 3.24Å; P220-N228 WeakPolarHBondContact CB-O 3.33Å; P220-L395 HydrophobicContact CB-CD2 4.1Å; P220-L395 HydrophobicContact CG-CD2 3.54Å
221R88.2Confident88.5Confident120 Ų12058.6 Ų58.645%0.45329%0.292SS..  trans-72.6115.4173.7177.2177.758.4834.8109.3Y219 N228 D264Y219-R221 PolarHBondContact O-N 3.49Å; R221-N228 PolarHBondContact O-ND2 2.99Å; R221-D264 WeakPolarHBondContact CB-OD2 3.48Å; R221-D264 IonicContact CZ-OD1 2.94Å; R221-D264 IonicContact CZ-OD2 2.87Å; R221-D264 IonicContact NE-OD1 3.82Å; R221-D264 IonicContact NE-OD2 3.86Å; R221-D264 PolarHBondContact NE-OD2 3.3Å; R221-D264 IonicContact NH2-OD1 3.37Å; R221-D264 PolarHBondContact NH2-OD1 2.88Å; R221-D264 IonicContact NH2-OD2 3.96Å
222Y85.4Confident88.7Confident80 Ų8057.7 Ų57.731%0.31429%0.288SS..  trans-64133176.7-71.9-3.8000111.9D193 Y219 P220 L395 Y396D193-Y222 PolarHBondContact OD2-OH 2.73Å; Y219-Y222 HydrophobicContact CE1-CD1 4.25Å; Y219-Y222 AromaticContact CE1-CE1 3.65Å; Y219-Y222 HydrophobicContact CE1-CE1 3.65Å; Y219-Y222 HydrophobicContact CE1-CE2 4.21Å; Y219-Y222 AromaticContact CE1-CZ 3.69Å; Y219-Y222 AromaticContact CZ-CZ 3.92Å; Y219-Y222 PolarHBondContact OH-OH 3.42Å; P220-Y222 HydrophobicContact CG-CE1 4.27Å; P220-Y222 WeakPolarHBondContact O-CD1 3.34Å; P220-Y222 PolarHBondContact O-N 3.35Å; Y222-L395 HydrophobicContact CD1-CD1 4.28Å; Y222-L395 HydrophobicContact CE1-CB 4.23Å; Y222-L395 HydrophobicContact CE1-CD1 4.37Å; Y222-L395 HydrophobicContact CE1-CD2 4.12Å; Y222-L395 HydrophobicContact CE1-CG 4.48Å; Y222-Y396 WeakPolarHBondContact CB-OH 3.46Å; Y222-Y396 HydrophobicContact CD1-CE1 4.2Å; Y222-Y396 AromaticContact CD2-CD1 3.78Å; Y222-Y396 HydrophobicContact CD2-CD1 3.78Å; Y222-Y396 AromaticContact CD2-CE1 3.14Å; Y222-Y396 HydrophobicContact CD2-CE1 3.14Å; Y222-Y396 AromaticContact CD2-CZ 3.84Å; Y222-Y396 HydrophobicContact CE1-CD1 4.47Å; Y222-Y396 HydrophobicContact CE1-CE1 4.3Å; Y222-Y396 AromaticContact CE2-CD1 3.33Å; Y222-Y396 HydrophobicContact CE2-CD1 3.33Å; Y222-Y396 AromaticContact CE2-CE1 3.25Å; Y222-Y396 HydrophobicContact CE2-CE1 3.25Å; Y222-Y396 HydrophobicContact CE2-CG 4.31Å; Y222-Y396 HydrophobicContact CG-CD1 4.46Å; Y222-Y396 AromaticContact CG-CE1 3.61Å; Y222-Y396 HydrophobicContact CG-CE1 3.61Å; Y222-Y396 AromaticContact CG-CZ 3.79Å; Y222-Y396 AromaticContact CZ-CD1 3.7Å; Y222-Y396 AromaticContact CZ-CE1 3.83Å; Y222-Y396 PolarHBondContact OH-N 2.69Å
223T80.1Confident89.1Confident25 Ų2558.8 Ų58.815%0.15329%0.288CS..  trans-140.4152.5176.456.80000109.3D225 W226 F227T223-D225 WeakPolarHBondContact CB-OD1 3.26Å; T223-D225 PolarHBondContact O-N 3.36Å; T223-D225 PolarHBondContact OG1-OD1 3.03Å; T223-W226 PolarHBondContact O-N 2.85Å; T223-W226 VanDerWaalsContact O-N 3.12Å; T223-F227 PolarHBondContact OG1-N 3.2Å
224D75.4Confident89.5Confident166 Ų16656 Ų5689%0.88827%0.269SS*.THydrogen-bonded Turntrans-64-23.5-179-63.8-27.1000112.8
225D77.1Confident90.1Very high113 Ų11350.9 Ų50.960%0.60424%0.241SC*.THydrogen-bonded Turntrans-91.24.6178.967.7-11000113.8T223 F227T223-D225 WeakPolarHBondContact CB-OD1 3.26Å; T223-D225 PolarHBondContact O-N 3.36Å; T223-D225 PolarHBondContact OG1-OD1 3.03Å; D225-F227 PolarHBondContact O-N 2.96Å; D225-F227 VanDerWaalsContact O-N 3.11Å; D225-F227 VanDerWaalsContact OD1-CB 3.28Å; D225-F227 WeakPolarHBondContact OD1-CB 3.39Å; D225-F227 PolarHBondContact OD1-N 2.8Å
226W80.2Confident90.4Very high88 Ų8848.1 Ų48.133%0.33323%0.227SC..  trans56.626.7179.1-66.162.9000113.6T223 N228 S229 D394 L395 Y396 N398T223-W226 PolarHBondContact O-N 2.85Å; T223-W226 VanDerWaalsContact O-N 3.12Å; W226-N228 PolarHBondContact O-N 3.32Å; W226-N228 VanDerWaalsContact O-N 3.13Å; W226-S229 WeakPolarHBondContact O-CB 3.44Å; W226-S229 PolarHBondContact O-N 3.42Å; W226-S229 PolarHBondContact O-OG 3.18Å; W226-D394 HydrophobicContact CZ3-CB 4.22Å; W226-D394 WeakPolarHBondContact CZ3-OD1 3.39Å; W226-L395 HydrophobicContact CE3-CB 4.02Å; W226-L395 HydrophobicContact CE3-CD1 4.37Å; W226-L395 HydrophobicContact CE3-CG 4.38Å; W226-L395 HydrophobicContact CZ3-CB 3.86Å; W226-Y396 HydrophobicContact CD2-CE2 4.15Å; W226-Y396 AromaticContact CE2-CE2 3.85Å; W226-Y396 HydrophobicContact CE3-CD2 4.42Å; W226-Y396 HydrophobicContact CE3-CE2 4.34Å; W226-Y396 AromaticContact CH2-CD2 3.56Å; W226-Y396 HydrophobicContact CH2-CD2 3.56Å; W226-Y396 HydrophobicContact CH2-CE2 4.06Å; W226-Y396 AromaticContact CZ2-CD2 3.67Å; W226-Y396 HydrophobicContact CZ2-CD2 3.67Å; W226-Y396 AromaticContact CZ2-CE2 3.81Å; W226-Y396 HydrophobicContact CZ2-CE2 3.81Å; W226-Y396 AromaticContact CZ3-CD2 3.93Å; W226-Y396 HydrophobicContact CZ3-CD2 3.93Å; W226-Y396 HydrophobicContact CZ3-CE2 4.29Å; W226-N398 HydrophobicContact CH2-CB 4.41Å
227F79.6Confident90.7Very high103 Ų10345.6 Ų45.645%0.45221%0.206SC..THydrogen-bonded Turntrans-56.4-34.2-174-179.6-102000112.9K108 T223 D225K108-F227 PolarHBondContact NZ-O 2.84Å; T223-F227 PolarHBondContact OG1-N 3.2Å; D225-F227 PolarHBondContact O-N 2.96Å; D225-F227 VanDerWaalsContact O-N 3.11Å; D225-F227 VanDerWaalsContact OD1-CB 3.28Å; D225-F227 WeakPolarHBondContact OD1-CB 3.39Å; D225-F227 PolarHBondContact OD1-N 2.8Å
228N89.5Confident90.9Very high0 Ų039.2 Ų39.20%018%0.178CC..THydrogen-bonded Turntrans-101.132-177.3-66-36.8000114.2D190 P220 R221 W226 D264D190-N228 HydrophobicContact CB-CB 4.2Å; D190-N228 VanDerWaalsContact OD2-C 3.25Å; D190-N228 WeakPolarHBondContact OD2-CA 3.15Å; P220-N228 HydrophobicContact CB-CB 3.99Å; P220-N228 VanDerWaalsContact CB-O 3.24Å; P220-N228 WeakPolarHBondContact CB-O 3.33Å; R221-N228 PolarHBondContact O-ND2 2.99Å; W226-N228 PolarHBondContact O-N 3.32Å; W226-N228 VanDerWaalsContact O-N 3.13Å; N228-D264 PolarHBondContact ND2-OD1 2.7Å; N228-D264 PolarHBondContact ND2-OD2 3.37Å
229S91.6Very high91Very high8 Ų839.2 Ų39.26%0.05618%0.178CC..  trans-84.5-9.8177.551.50000114W226 T232 R233 D394W226-S229 WeakPolarHBondContact O-CB 3.44Å; W226-S229 PolarHBondContact O-N 3.42Å; W226-S229 PolarHBondContact O-OG 3.18Å; S229-T232 PolarHBondContact O-N 3.37Å; S229-R233 WeakPolarHBondContact O-CG 3.48Å; S229-R233 PolarHBondContact O-N 2.91Å; S229-D394 VanDerWaalsContact CB-OD1 3.29Å; S229-D394 WeakPolarHBondContact CB-OD1 3.31Å
230H93.9Very high91.2Very high15 Ų1536.9 Ų36.97%0.06917%0.169CC..Hα-helixtrans-70.3-53.3-162.1-168.7-89000112.5K108 R109 D189 D190 T232 R233 C234 H403 S407K108-H230 HydrophobicContact CD-CB 3.86Å; R109-H230 PolarHBondContact O-CD2 3.05Å; R109-H230 PolarHBondContact O-NE2 3.04Å; D189-H230 IonicContact OD1-CG 2.73Å; D189-H230 IonicContact OD1-ND1 3.71Å; D189-H230 PolarHBondContact OD1-ND1 3.16Å; D189-H230 IonicContact OD2-CE1 3.68Å; D189-H230 PolarHBondContact OD2-CE1 2.94Å; D189-H230 IonicContact OD2-CG 3.61Å; D189-H230 IonicContact OD2-ND1 3.06Å; D189-H230 PolarHBondContact OD2-ND1 3.36Å; D190-H230 WeakPolarHBondContact OD2-CB 3.03Å; D190-H230 PolarHBondContact OD2-N 3.46Å; D190-H230 VanDerWaalsContact OD2-N 3.16Å; H230-T232 PolarHBondContact O-N 3.24Å; H230-R233 PolarHBondContact O-N 3.41Å; H230-R233 VanDerWaalsContact O-N 3.17Å; H230-C234 PolarHBondContact O-N 2.88Å; H230-C234 VanDerWaalsContact O-N 3.11Å; H230-C234 PolarHBondContact O-SG 2.6Å; H230-H403 AromaticContact NE2-CE1 3.87Å; H230-S407 VanDerWaalsContact CE1-CB 3.47Å; H230-S407 WeakPolarHBondContact CE1-CB 3.28Å; H230-S407 PolarHBondContact CE1-OG 2.76Å; H230-S407 VanDerWaalsContact CE1-OG 3.22Å; H230-S407 WeakPolarHBondContact NE2-CB 3.36Å; H230-S407 PolarHBondContact NE2-OG 2.95Å
231G96.2Very high91.4Very high0 Ų038.6 Ų38.60%018%0.178CC..Hα-helixtrans-62.5-31.3179.600000113.1D190 G191 A235D190-G231 WeakPolarHBondContact OD1-CA 3.36Å; D190-G231 PolarHBondContact OD1-N 2.72Å; G191-G231 CarbonylContact O-C 3.51Å; G191-G231 WeakPolarHBondContact O-CA 3.4Å; G231-A235 VanDerWaalsContact O-CB 3.3Å; G231-A235 WeakPolarHBondContact O-CB 3.48Å; G231-A235 PolarHBondContact O-N 2.8Å
232T97.5Very high91.9Very high0 Ų034 Ų340%017%0.166CC..Hα-helixtrans-66.4-43.5175.9-61.80000111.7G191 D193 S229 H230 A235 G236 I393 L395G191-T232 PolarHBondContact O-N 3.24Å; D193-T232 HydrophobicContact CB-CG2 3.76Å; D193-T232 PolarHBondContact N-OG1 3.24Å; S229-T232 PolarHBondContact O-N 3.37Å; H230-T232 PolarHBondContact O-N 3.24Å; T232-A235 PolarHBondContact O-N 2.94Å; T232-G236 PolarHBondContact O-N 2.79Å; T232-G236 VanDerWaalsContact O-N 3.12Å; T232-I393 HydrophobicContact CG2-CD1 3.98Å; T232-I393 HydrophobicContact CG2-CG1 3.93Å; T232-I393 WeakPolarHBondContact O-CD1 3.35Å; T232-I393 VanDerWaalsContact O-CG1 3.22Å; T232-I393 WeakPolarHBondContact O-CG1 3.32Å; T232-L395 HydrophobicContact CG2-CD2 4.25Å; T232-L395 WeakPolarHBondContact OG1-CD2 3.35Å
233R97Very high92.5Very high52 Ų5232 Ų3220%0.19617%0.169CC..Hα-helixtrans-62.2-47.6175.6-70.3168.6-179.3168.90.7111.6S229 H230 A235 G236 E237 T392 I393 D394 T400 H403S229-R233 WeakPolarHBondContact O-CG 3.48Å; S229-R233 PolarHBondContact O-N 2.91Å; H230-R233 PolarHBondContact O-N 3.41Å; H230-R233 VanDerWaalsContact O-N 3.17Å; R233-A235 VanDerWaalsContact C-N 3.29Å; R233-A235 PolarHBondContact O-N 3.31Å; R233-G236 PolarHBondContact O-N 3.46Å; R233-E237 PolarHBondContact O-N 3.08Å; R233-T392 HydrophobicContact CB-CG2 3.73Å; R233-T392 HydrophobicContact CG-CG2 4.02Å; R233-T392 PolarHBondContact O-OG1 2.97Å; R233-I393 WeakPolarHBondContact CA-O 3.49Å; R233-I393 WeakPolarHBondContact CG-O 3.47Å; R233-D394 IonicContact CZ-OD1 3.18Å; R233-D394 IonicContact CZ-OD2 2.65Å; R233-D394 VanDerWaalsContact NE-CG 3.34Å; R233-D394 IonicContact NE-OD1 2.76Å; R233-D394 PolarHBondContact NE-OD1 3.06Å; R233-D394 IonicContact NE-OD2 3.86Å; R233-D394 PolarHBondContact NE-OD2 3.21Å; R233-D394 IonicContact NH2-OD1 3.14Å; R233-D394 IonicContact NH2-OD2 2.65Å; R233-D394 PolarHBondContact NH2-OD2 2.94Å; R233-T400 HydrophobicContact CG-CG2 3.99Å; R233-H403 HydrophobicContact CB-CB 4.42Å
234C97.9Very high93.3Very high0 Ų033.5 Ų33.50%018%0.176CC..Hα-helixtrans-60.4-38176.1-63.20000112.4I187 H230 E237 V238 S407 P411I187-C234 HydrophobicContact CD1-CB 4.41Å; I187-C234 HydrophobicContact CG2-CB 4.17Å; H230-C234 PolarHBondContact O-N 2.88Å; H230-C234 VanDerWaalsContact O-N 3.11Å; H230-C234 PolarHBondContact O-SG 2.6Å; C234-E237 WeakPolarHBondContact CA-OE1 3.32Å; C234-E237 PolarHBondContact O-N 3.13Å; C234-V238 PolarHBondContact O-N 2.87Å; C234-S407 PolarHBondContact SG-O 2.8Å; C234-S407 VanDerWaalsContact SG-O 3.41Å; C234-P411 HydrophobicContact CB-CB 4.04Å; C234-P411 HydrophobicContact CB-CG 3.92Å; C234-P411 VanDerWaalsContact O-CB 3.3Å; C234-P411 WeakPolarHBondContact O-CB 3.19Å
235A98.6Very high94.4Very high0 Ų027.9 Ų27.90%016%0.157CC..Hα-helixtrans-64.6-40.6177.600000112.1I187 V192 I199 G231 T232 R233 V238 A239 V257I187-A235 HydrophobicContact CG1-CB 3.98Å; V192-A235 HydrophobicContact CG1-CB 3.81Å; V192-A235 HydrophobicContact CG2-CB 4.06Å; I199-A235 VanDerWaalsContact CD1-C 3.48Å; I199-A235 HydrophobicContact CD1-CB 3.4Å; I199-A235 VanDerWaalsContact CD1-CB 3.4Å; G231-A235 VanDerWaalsContact O-CB 3.3Å; G231-A235 WeakPolarHBondContact O-CB 3.48Å; G231-A235 PolarHBondContact O-N 2.8Å; T232-A235 PolarHBondContact O-N 2.94Å; R233-A235 VanDerWaalsContact C-N 3.29Å; R233-A235 PolarHBondContact O-N 3.31Å; A235-V238 PolarHBondContact O-N 3.29Å; A235-A239 PolarHBondContact O-N 3.42Å; A235-V257 HydrophobicContact CB-CG2 3.88Å
236G98.5Very high95.3Very high1 Ų124.4 Ų24.41%0.0114%0.14CC..Hα-helixtrans-63.5-40.2177.400000113.4T232 R233 V238 A239 A240 G250 T392T232-G236 PolarHBondContact O-N 2.79Å; T232-G236 VanDerWaalsContact O-N 3.12Å; R233-G236 PolarHBondContact O-N 3.46Å; G236-V238 PolarHBondContact O-N 2.83Å; G236-A239 PolarHBondContact O-N 3.32Å; G236-A240 WeakPolarHBondContact O-CB 3.48Å; G236-A240 PolarHBondContact O-N 3.08Å; G236-G250 WeakPolarHBondContact O-CA 3.43Å; G236-T392 WeakPolarHBondContact CA-OG1 3.48Å
237E98.4Very high96.2Very high0 Ų020.4 Ų20.40%013%0.126CC..Hα-helixtrans-60.8-32.2177.3-69.8168.1-95.600112.2R233 C234 G250 V251 V390 T392 H403 A408 P411R233-E237 PolarHBondContact O-N 3.08Å; C234-E237 WeakPolarHBondContact CA-OE1 3.32Å; C234-E237 PolarHBondContact O-N 3.13Å; E237-G250 CarbonylContact O-C 3.53Å; E237-G250 WeakPolarHBondContact O-CA 3.24Å; E237-V251 PolarHBondContact O-N 2.86Å; E237-V390 HydrophobicContact CG-CG1 3.84Å; E237-V390 WeakPolarHBondContact OE2-CG1 3.32Å; E237-T392 HydrophobicContact CG-CG2 4.27Å; E237-T392 PolarHBondContact N-OG1 3.21Å; E237-H403 IonicContact OE1-CD2 3.16Å; E237-H403 PolarHBondContact OE1-CD2 2.79Å; E237-H403 IonicContact OE1-CG 2.67Å; E237-H403 IonicContact OE1-NE2 3.63Å; E237-H403 PolarHBondContact OE1-NE2 2.74Å; E237-H403 IonicContact OE2-CD2 2.78Å; E237-A408 WeakPolarHBondContact OE2-CA 3.47Å; E237-A408 WeakPolarHBondContact OE2-CB 3.31Å; E237-P411 HydrophobicContact CB-CB 4.13Å; E237-P411 HydrophobicContact CB-CG 4.3Å
238V98.8Very high97Very high0 Ų015.5 Ų15.50%011%0.105CC..Hα-helixtrans-77-53.7175.7-177.50000110.8T185 I187 C234 A235 G236 V251 A252 P411 A414T185-V238 HydrophobicContact CG2-CG1 4.11Å; T185-V238 HydrophobicContact CG2-CG2 4.22Å; I187-V238 HydrophobicContact CD1-CG2 4.22Å; C234-V238 PolarHBondContact O-N 2.87Å; A235-V238 PolarHBondContact O-N 3.29Å; G236-V238 PolarHBondContact O-N 2.83Å; V238-V251 PolarHBondContact O-N 2.82Å; V238-A252 CarbonylContact O-C 3.47Å; V238-A252 VanDerWaalsContact O-C 3.29Å; V238-A252 WeakPolarHBondContact O-CA 3.5Å; V238-A252 PolarHBondContact O-N 3.02Å; V238-P411 HydrophobicContact CG2-CB 3.75Å; V238-P411 WeakPolarHBondContact CG2-O 3.42Å; V238-A414 HydrophobicContact CG2-CB 4.34Å
239A98.6Very high97.5Very high0 Ų015.6 Ų15.60%011%0.105CC..Hα-helixtrans-138.523.4-157.800000115.4N202 A235 G236 I241 V257N202-A239 HydrophobicContact CB-CB 4.29Å; N202-A239 PolarHBondContact ND2-O 3.39Å; A235-A239 PolarHBondContact O-N 3.42Å; G236-A239 PolarHBondContact O-N 3.32Å; A239-I241 PolarHBondContact O-N 3.47Å; A239-V257 HydrophobicContact CB-CB 4.09Å; A239-V257 HydrophobicContact CB-CG1 4.37Å
240A98.7Very high97.8Very high2 Ų215.2 Ų15.22%0.01710%0.102CC..  trans-57.9137.2169.100000111.1D198 G236 A242 G250 P253 I393D198-A240 CarbonylContact O-C 3.57Å; D198-A240 WeakPolarHBondContact O-CA 3.1Å; D198-A240 WeakPolarHBondContact OD2-CB 3.43Å; G236-A240 WeakPolarHBondContact O-CB 3.48Å; G236-A240 PolarHBondContact O-N 3.08Å; A240-A242 PolarHBondContact O-N 3.13Å; A240-G250 PolarHBondContact O-N 3.3Å; A240-P253 WeakPolarHBondContact O-CA 3.29Å; A240-P253 VanDerWaalsContact O-CB 3.29Å; A240-P253 WeakPolarHBondContact O-CB 3.43Å; A240-I393 HydrophobicContact CB-CG2 4.26Å
241I98.5Very high98Very high37 Ų3714.5 Ų14.519%0.1910%0.099CC..  trans-77.8115.9-165.7-64.9162.4000109.9D198 N202 A239 G243 N244D198-I241 WeakPolarHBondContact O-CG1 3.42Å; D198-I241 PolarHBondContact O-N 3.32Å; D198-I241 PolarHBondContact OD1-N 2.87Å; N202-I241 HydrophobicContact CB-CG1 4.5Å; N202-I241 WeakPolarHBondContact ND2-CG1 3.17Å; A239-I241 PolarHBondContact O-N 3.47Å; I241-G243 PolarHBondContact O-N 2.99Å; I241-N244 HydrophobicContact CG2-CB 4.06Å; I241-N244 PolarHBondContact O-OD1 3.01Å
242A98Very high98.2Very high24 Ų2414.5 Ų14.520%0.19810%0.099CC..THydrogen-bonded Turntrans-62.9132.9175.200000112.7A240 V249 P253A240-A242 PolarHBondContact O-N 3.13Å; A242-V249 HydrophobicContact CB-CG2 3.54Å; A242-P253 HydrophobicContact CB-CB 3.76Å; A242-P253 HydrophobicContact CB-CG 4.08Å
243G97.5Very high98.2Very high37 Ų3714.6 Ų14.638%0.38110%0.1SC..THydrogen-bonded Turntrans85.713.8163.100000115.7D145 I241D145-G243 WeakPolarHBondContact OD1-CA 3.47Å; D145-G243 PolarHBondContact OD1-N 2.84Å; D145-G243 PolarHBondContact OD2-N 2.79Å; I241-G243 PolarHBondContact O-N 2.99Å
244N97.4Very high98.3Very high57 Ų5715.3 Ų15.331%0.30511%0.108SC..SBendtrans-96-4.9-173.968.8-0.6000114.3D198 I241 V246D198-N244 PolarHBondContact OD1-ND2 3.15Å; D198-N244 PolarHBondContact OD1-OD1 3.36Å; I241-N244 HydrophobicContact CG2-CB 4.06Å; I241-N244 PolarHBondContact O-OD1 3.01Å; N244-V246 PolarHBondContact OD1-N 3.46Å; N244-V246 PolarHBondContact OD1-O 2.97Å
245G97.9Very high98.3Very high48 Ų4815.3 Ų15.350%0.49511%0.108SC..SBendtrans83.48.5-178.100000115.2T144T144-G245 WeakPolarHBondContact O-CA 3.24Å; T144-G245 PolarHBondContact O-N 3Å; T144-G245 VanDerWaalsContact O-N 3.14Å
246V97.9Very high98.3Very high40 Ų4018.8 Ų18.824%0.24212%0.123CC..SBendtrans-118.8139-176-171.20000109P197 D198 N244 G248P197-V246 HydrophobicContact CB-CG1 4.29Å; P197-V246 HydrophobicContact CB-CG2 4.26Å; D198-V246 HydrophobicContact CB-CB 4.05Å; D198-V246 HydrophobicContact CB-CG1 3.79Å; N244-V246 PolarHBondContact OD1-N 3.46Å; N244-V246 PolarHBondContact OD1-O 2.97Å; V246-G248 PolarHBondContact O-N 3.35Å
247C97.8Very high98.3Very high4 Ų418.8 Ų18.83%0.02712%0.122CC..SBendtrans37.9-106.9175.4-55.80000114.9P146 L147 D198 I393 C399P146-C247 CarbonylContact C-O 3.57Å; P146-C247 VanDerWaalsContact CD-O 3.23Å; P146-C247 WeakPolarHBondContact CD-O 3.39Å; P146-C247 VanDerWaalsContact N-O 3.12Å; L147-C247 VanDerWaalsContact CB-O 3.3Å; L147-C247 WeakPolarHBondContact CB-O 3.32Å; L147-C247 HydrophobicContact CD1-CB 4.33Å; L147-C247 WeakPolarHBondContact CG-O 3.42Å; L147-C247 PolarHBondContact N-O 2.96Å; D198-C247 WeakPolarHBondContact OD2-CB 3.24Å; C247-I393 HydrophobicContact CB-CG2 4.16Å; C247-C399 WeakPolarHBondContact CA-SG 3.22Å; C247-C399 HydrophobicContact CB-CB 3.67Å; C247-C399 WeakPolarHBondContact CB-SG 3.32Å; C247-C399 WeakPolarHBondContact SG-CB 3.29Å; C247-C399 CovalentContact SG-SG 2.02Å; C247-C399 PolarHBondContact SG-SG 3.41Å
248G97.6Very high98.4Very high1 Ų118.8 Ų18.81%0.0112%0.122CC..  trans-139-150.9-165.500000112.5E151 D198 V246E151-G248 VanDerWaalsContact OE1-CA 3.26Å; E151-G248 WeakPolarHBondContact OE1-CA 3.2Å; D198-G248 PolarHBondContact OD2-N 2.86Å; V246-G248 PolarHBondContact O-N 3.35Å
249V98.4Very high98.3Very high1 Ų118.8 Ų18.81%0.00612%0.122CC..  trans-139.9136.7177.3680000110.6F148 E151 L154 W174 A242 P253F148-V249 HydrophobicContact CD2-CG1 3.44Å; F148-V249 VanDerWaalsContact CD2-CG1 3.44Å; F148-V249 HydrophobicContact CE2-CG1 3.8Å; E151-V249 PolarHBondContact OE1-N 3.39Å; E151-V249 WeakPolarHBondContact OE2-CG1 3.36Å; E151-V249 PolarHBondContact OE2-N 2.9Å; L154-V249 HydrophobicContact CD1-CG1 3.57Å; L154-V249 VanDerWaalsContact CD1-O 3.24Å; L154-V249 WeakPolarHBondContact CD1-O 3.32Å; W174-V249 HydrophobicContact CH2-CG1 3.75Å; W174-V249 HydrophobicContact CH2-CG2 4.17Å; W174-V249 HydrophobicContact CZ3-CG1 4.43Å; A242-V249 HydrophobicContact CB-CG2 3.54Å; V249-P253 HydrophobicContact CG2-CB 3.57Å; V249-P253 HydrophobicContact CG2-CG 3.95Å
250G98.5Very high98.3Very high0 Ų018.8 Ų18.80%012%0.122CC..  trans-71.7160.8175.200000111.4W174 G236 E237 A240 A252 P253W174-G250 WeakPolarHBondContact CZ2-O 3.33Å; G236-G250 WeakPolarHBondContact O-CA 3.43Å; E237-G250 CarbonylContact O-C 3.53Å; E237-G250 WeakPolarHBondContact O-CA 3.24Å; A240-G250 PolarHBondContact O-N 3.3Å; G250-A252 PolarHBondContact O-N 2.78Å; G250-P253 WeakPolarHBondContact O-CD 3.25Å
251V98.8Very high98.2Very high0 Ų019.8 Ų19.80%013%0.126CC..SBendtrans-56.4-38.6171.2173.10000111Y153 L154 L168 V170 W174 E237 V238 P253 V416 L419Y153-V251 HydrophobicContact CE2-CG2 4.36Å; L154-V251 HydrophobicContact CD2-CB 4.45Å; L154-V251 HydrophobicContact CD2-CG2 3.63Å; L168-V251 HydrophobicContact CD1-CG2 3.81Å; V170-V251 HydrophobicContact CG1-CG1 3.88Å; W174-V251 PolarHBondContact NE1-O 3.43Å; E237-V251 PolarHBondContact O-N 2.86Å; V238-V251 PolarHBondContact O-N 2.82Å; V251-P253 WeakPolarHBondContact O-CD 3.16Å; V251-V416 HydrophobicContact CG1-CG2 3.91Å; V251-L419 HydrophobicContact CG1-CD1 3.98Å
252A98.8Very high97.9Very high0 Ų018 Ų180%012%0.117CC..SBendtrans-122.572.4179.400000110.1T179 V238 G250 D254 S255 A418 L419T179-A252 CarbonylContact O-C 3.59Å; T179-A252 VanDerWaalsContact O-CA 3.28Å; T179-A252 WeakPolarHBondContact O-CA 3.47Å; V238-A252 CarbonylContact O-C 3.47Å; V238-A252 VanDerWaalsContact O-C 3.29Å; V238-A252 WeakPolarHBondContact O-CA 3.5Å; V238-A252 PolarHBondContact O-N 3.02Å; G250-A252 PolarHBondContact O-N 2.78Å; A252-D254 PolarHBondContact O-N 2.91Å; A252-D254 VanDerWaalsContact O-N 3.12Å; A252-S255 VanDerWaalsContact O-CB 3.27Å; A252-S255 WeakPolarHBondContact O-CB 3.41Å; A252-S255 PolarHBondContact O-N 3.33Å; A252-S255 PolarHBondContact O-OG 2.83Å; A252-A418 HydrophobicContact CB-CB 3.86Å; A252-L419 HydrophobicContact CB-CD2 4.19Å; A252-L419 HydrophobicContact CB-CG 4.32Å
253P98.6Very high97.6Very high3 Ų317.9 Ų17.92%0.01911%0.113CC..THydrogen-bonded Turntrans-72.1-10.1-164.529.9-36.2000115.2W174 T179 N202 A240 A242 V249 G250 V251W174-P253 HydrophobicContact CZ2-CG 4.41Å; T179-P253 HydrophobicContact CG2-CG 4.35Å; T179-P253 WeakPolarHBondContact O-CD 3.42Å; N202-P253 PolarHBondContact ND2-O 3.18Å; A240-P253 WeakPolarHBondContact O-CA 3.29Å; A240-P253 VanDerWaalsContact O-CB 3.29Å; A240-P253 WeakPolarHBondContact O-CB 3.43Å; A242-P253 HydrophobicContact CB-CB 3.76Å; A242-P253 HydrophobicContact CB-CG 4.08Å; V249-P253 HydrophobicContact CG2-CB 3.57Å; V249-P253 HydrophobicContact CG2-CG 3.95Å; G250-P253 WeakPolarHBondContact O-CD 3.25Å; V251-P253 WeakPolarHBondContact O-CD 3.16Å
254D98.7Very high97.1Very high67 Ų6717 Ų1736%0.35810%0.099SC..THydrogen-bonded Turntrans-108.98.1171.7-64.9-30.3000112.2T179 R181 A252T179-D254 WeakPolarHBondContact CB-OD2 3.26Å; T179-D254 PolarHBondContact O-N 3.32Å; T179-D254 WeakPolarHBondContact OG1-CB 3.14Å; T179-D254 PolarHBondContact OG1-OD2 2.75Å; R181-D254 HydrophobicContact CG-CB 3.47Å; R181-D254 VanDerWaalsContact CG-CB 3.47Å; R181-D254 IonicContact NH1-OD2 3.11Å; R181-D254 PolarHBondContact NH1-OD2 3.38Å; R181-D254 VanDerWaalsContact NH1-OD2 3.11Å; A252-D254 PolarHBondContact O-N 2.91Å; A252-D254 VanDerWaalsContact O-N 3.12Å
255S98.7Very high96.3Very high0 Ų016.1 Ų16.10%09%0.093CC..SBendtrans-74.9163.5169.871.60000111.3G180 N202 A252G180-S255 WeakPolarHBondContact O-CA 3.33Å; G180-S255 VanDerWaalsContact O-CB 3.28Å; G180-S255 WeakPolarHBondContact O-CB 3.49Å; N202-S255 WeakPolarHBondContact CB-O 3.47Å; N202-S255 VanDerWaalsContact CG-O 3.3Å; A252-S255 VanDerWaalsContact O-CB 3.27Å; A252-S255 WeakPolarHBondContact O-CB 3.41Å; A252-S255 PolarHBondContact O-N 3.33Å; A252-S255 PolarHBondContact O-OG 2.83Å
256K98.8Very high95.5Very high73 Ų7317.9 Ų17.932%0.31710%0.096SC..EExtended strand (participates in β ladder)trans-98.5150.2171.7-63.9-59.9-175.6-172.40110.7V183 I184 T185 G201 N202 A204V183-K256 PolarHBondContact O-N 3.11Å; I184-K256 WeakPolarHBondContact CA-O 3.34Å; I184-K256 HydrophobicContact CB-CB 4.42Å; I184-K256 HydrophobicContact CG1-CB 4.03Å; I184-K256 HydrophobicContact CG2-CB 4.35Å; T185-K256 PolarHBondContact N-O 2.99Å; G201-K256 PolarHBondContact O-NZ 2.87Å; N202-K256 CarbonylContact O-C 3.41Å; N202-K256 WeakPolarHBondContact O-CA 3.3Å; N202-K256 WeakPolarHBondContact O-CD 3.45Å; A204-K256 HydrophobicContact CB-CB 4.02Å
257V98.7Very high94.8Very high0 Ų016.5 Ų16.50%09%0.086CC..EExtended strand (participates in β ladder)trans-126.5136177720000111T185 I187 I199 N202 Y203 A204 A235 A239T185-V257 CarbonylContact O-C 3.01Å; T185-V257 VanDerWaalsContact O-CA 3.23Å; T185-V257 WeakPolarHBondContact O-CA 3.39Å; T185-V257 WeakPolarHBondContact O-CG2 3.47Å; I187-V257 HydrophobicContact CD1-CG2 4.34Å; I187-V257 HydrophobicContact CG1-CG2 3.68Å; I199-V257 HydrophobicContact CD1-CG1 3.6Å; I199-V257 HydrophobicContact CG1-CG1 3.76Å; N202-V257 PolarHBondContact O-N 3.01Å; Y203-V257 CarbonylContact C-O 3.51Å; Y203-V257 WeakPolarHBondContact CA-O 3.14Å; A204-V257 PolarHBondContact N-O 2.99Å; A235-V257 HydrophobicContact CB-CG2 3.88Å; A239-V257 HydrophobicContact CB-CB 4.09Å; A239-V257 HydrophobicContact CB-CG1 4.37Å
258A98.6Very high94.4Very high0 Ų016.6 Ų16.60%09%0.086CC..EExtended strand (participates in β ladder)trans-114.3146.4175.500000110.5I184 T185 A186 I187 A207 S208I184-A258 HydrophobicContact CG2-CB 4.21Å; T185-A258 PolarHBondContact O-N 2.79Å; A186-A258 CarbonylContact C-O 3.58Å; A186-A258 WeakPolarHBondContact CA-O 3.46Å; A186-A258 HydrophobicContact CB-CB 4.24Å; I187-A258 PolarHBondContact N-O 3.14Å; A207-A258 HydrophobicContact CB-CB 3.77Å; A207-A258 WeakPolarHBondContact O-CB 3.36Å; S208-A258 VanDerWaalsContact OG-CA 3.27Å; S208-A258 WeakPolarHBondContact OG-CA 3.38Å; S208-A258 WeakPolarHBondContact OG-CB 3.3Å
259G98.3Very high94.1Very high0 Ų016.7 Ų16.70%09%0.087CC..EExtended strand (participates in β ladder)trans-100.8121.7172.800000110.5S208 Y209 P218S208-G259 WeakPolarHBondContact CA-O 3.36Å; S208-G259 PolarHBondContact OG-N 3.09Å; Y209-G259 PolarHBondContact N-O 2.56Å; P218-G259 VanDerWaalsContact CB-O 3.32Å; P218-G259 WeakPolarHBondContact CB-O 3.27Å; P218-G259 VanDerWaalsContact CG-O 3.26Å; P218-G259 WeakPolarHBondContact CG-O 3.39Å
260L97.7Very high93.8Very high1 Ų117.9 Ų17.91%0.0059%0.093CC..EExtended strand (participates in β ladder)trans-110.890.7168.2-55.2-174.7000108A186 I187 M188 D189 A207 Y209 F211 M262 A276 Y279 I284 Y287A186-L260 HydrophobicContact CB-CD1 3.84Å; A186-L260 HydrophobicContact CB-CG 4.02Å; I187-L260 PolarHBondContact O-N 3.04Å; M188-L260 HydrophobicContact CG-CB 4.25Å; M188-L260 HydrophobicContact CG-CD1 4.02Å; D189-L260 PolarHBondContact N-O 2.78Å; D189-L260 VanDerWaalsContact N-O 3.1Å; A207-L260 WeakPolarHBondContact O-CD2 3.48Å; Y209-L260 WeakPolarHBondContact O-CA 3.24Å; F211-L260 HydrophobicContact CE2-CB 4.26Å; F211-L260 HydrophobicContact CE2-CD2 4.25Å; L260-M262 PolarHBondContact O-N 2.75Å; L260-A276 VanDerWaalsContact CD1-O 3.29Å; L260-A276 WeakPolarHBondContact CD1-O 3.36Å; L260-Y279 HydrophobicContact CD2-CD1 3.56Å; L260-Y279 HydrophobicContact CD2-CE1 4.09Å; L260-Y279 HydrophobicContact CD2-CG 4.3Å; L260-I284 HydrophobicContact CD1-CD1 4.24Å; L260-Y287 HydrophobicContact CD1-CD1 4.1Å; L260-Y287 HydrophobicContact CD1-CE1 3.95Å
261R96.3Very high93.4Very high22 Ų2218.6 Ų18.68%0.08310%0.097CC..EExtended strand (participates in β ladder)trans-78.4111.1-175.8178.3168.7172.6-140.1-6.6109.6D189 D190 Y209 D210 F211 S212 P218 Y219 D264D189-R261 WeakPolarHBondContact O-CA 3.3Å; D190-R261 WeakPolarHBondContact O-CD 3.34Å; D190-R261 WeakPolarHBondContact O-CG 3.4Å; D190-R261 PolarHBondContact O-NE 3.32Å; Y209-R261 PolarHBondContact O-N 3.04Å; D210-R261 HydrophobicContact CB-CB 4.39Å; D210-R261 IonicContact OD2-CZ 2.77Å; D210-R261 IonicContact OD2-NE 2.77Å; D210-R261 IonicContact OD2-NH1 3.6Å; D210-R261 PolarHBondContact OD2-NH1 3.47Å; F211-R261 WeakPolarHBondContact CA-O 3.31Å; F211-R261 WeakPolarHBondContact CB-O 3.46Å; F211-R261 PolarHBondContact N-O 3.26Å; S212-R261 PolarHBondContact N-O 3Å; P218-R261 HydrophobicContact CB-CB 3.69Å; Y219-R261 WeakPolarHBondContact O-CD 3.16Å; Y219-R261 VanDerWaalsContact O-CZ 3.24Å; Y219-R261 PolarHBondContact O-NE 3.26Å; Y219-R261 PolarHBondContact O-NH1 2.72Å; R261-D264 IonicContact CZ-OD2 3.69Å; R261-D264 IonicContact NE-OD2 3.78Å; R261-D264 IonicContact NH2-OD2 3.21Å; R261-D264 PolarHBondContact NH2-OD2 2.77Å
262M93.6Very high93Very high0 Ų019.8 Ų19.80%010%0.103CC..  trans-139-16.4-177.361.4179.9-76.600113.3M188 D189 F211 L260 Q265 M268 I272 E273 A276 W291M188-M262 HydrophobicContact CB-SD 3.98Å; D189-M262 PolarHBondContact O-N 2.76Å; F211-M262 HydrophobicContact CB-CB 4.26Å; L260-M262 PolarHBondContact O-N 2.75Å; M262-Q265 PolarHBondContact O-NE2 3.34Å; M262-M268 HydrophobicContact CB-CE 4.16Å; M262-M268 HydrophobicContact CE-CE 3.43Å; M262-M268 VanDerWaalsContact CE-CE 3.43Å; M262-M268 HydrophobicContact CE-SD 3.78Å; M262-M268 HydrophobicContact CG-CE 4.25Å; M262-M268 WeakPolarHBondContact O-CE 3.31Å; M262-I272 HydrophobicContact CB-CG2 3.96Å; M262-E273 HydrophobicContact CE-CB 4.24Å; M262-E273 HydrophobicContact CE-CG 3.81Å; M262-A276 HydrophobicContact CE-CB 4.32Å; M262-A276 HydrophobicContact SD-CB 3.42Å; M262-A276 WeakPolarHBondContact SD-CB 3.24Å; M262-W291 HydrophobicContact CE-CH2 4Å; M262-W291 HydrophobicContact CE-CZ2 3.58Å; M262-W291 HydrophobicContact SD-CZ2 4.14Å
263L91.6Very high92.8Very high22 Ų2219.8 Ų19.812%0.11510%0.103CC..SBendtrans-94-9.1-175.3-59.5-176.7000114.6R106 K108 D189 Q265 M268 W291R106-L263 HydrophobicContact CB-CD2 4.34Å; K108-L263 HydrophobicContact CD-CD1 4.13Å; K108-L263 HydrophobicContact CG-CD1 3.56Å; D189-L263 HydrophobicContact CB-CD1 4.48Å; D189-L263 PolarHBondContact O-N 3.41Å; L263-Q265 VanDerWaalsContact C-N 3.3Å; L263-Q265 PolarHBondContact O-N 3.06Å; L263-Q265 VanDerWaalsContact O-N 3.16Å; L263-M268 HydrophobicContact CD2-CE 3.59Å; L263-W291 HydrophobicContact CD1-CB 3.82Å; L263-W291 VanDerWaalsContact CD1-CD1 3.49Å; L263-W291 HydrophobicContact CD1-CG 3.7Å; L263-W291 HydrophobicContact CD2-CD2 4.22Å; L263-W291 HydrophobicContact CD2-CG 4.15Å; L263-W291 HydrophobicContact CG-CG 4.5Å
264D86.4Confident92.6Very high18 Ų1819.7 Ų19.710%0.09610%0.102CC..SBendtrans-89.365.4175.8-17335000110.8S212 R221 N228 R261S212-D264 WeakPolarHBondContact CB-O 3.37Å; S212-D264 PolarHBondContact OG-O 3.42Å; R221-D264 WeakPolarHBondContact CB-OD2 3.48Å; R221-D264 IonicContact CZ-OD1 2.94Å; R221-D264 IonicContact CZ-OD2 2.87Å; R221-D264 IonicContact NE-OD1 3.82Å; R221-D264 IonicContact NE-OD2 3.86Å; R221-D264 PolarHBondContact NE-OD2 3.3Å; R221-D264 IonicContact NH2-OD1 3.37Å; R221-D264 PolarHBondContact NH2-OD1 2.88Å; R221-D264 IonicContact NH2-OD2 3.96Å; N228-D264 PolarHBondContact ND2-OD1 2.7Å; N228-D264 PolarHBondContact ND2-OD2 3.37Å; R261-D264 IonicContact CZ-OD2 3.69Å; R261-D264 IonicContact NE-OD2 3.78Å; R261-D264 IonicContact NH2-OD2 3.21Å; R261-D264 PolarHBondContact NH2-OD2 2.77Å
265Q81.2Confident92.3Very high38 Ų3817.5 Ų17.518%0.1789%0.093CC..SBendtrans-153.5160.1174.960.1-177.3-45.200111.3M262 L263 Y267 I272M262-Q265 PolarHBondContact O-NE2 3.34Å; L263-Q265 VanDerWaalsContact C-N 3.3Å; L263-Q265 PolarHBondContact O-N 3.06Å; L263-Q265 VanDerWaalsContact O-N 3.16Å; Q265-Y267 WeakPolarHBondContact CG-O 3.44Å; Q265-Y267 PolarHBondContact O-N 2.83Å; Q265-Y267 VanDerWaalsContact O-N 3.15Å; Q265-Y267 PolarHBondContact OE1-O 3.47Å; Q265-I272 VanDerWaalsContact OE1-CD1 3.27Å
266P79.4Confident92.1Very high85 Ų8517.5 Ų17.555%0.5529%0.093SC*.SBendtrans-61.5-27.6-172.6-25.235.2000114.9
267Y84.4Confident91.9Very high12 Ų1214 Ų145%0.0478%0.078CC..SBendtrans-157.6153.3177.555.3-94.4000110.1I21 T23 Y76 A77 G103 Q265 T269I21-Y267 HydrophobicContact CD1-CD1 4.03Å; I21-Y267 HydrophobicContact CD1-CG 4.03Å; I21-Y267 HydrophobicContact CG2-CD1 4.07Å; I21-Y267 HydrophobicContact CG2-CD2 4.48Å; I21-Y267 HydrophobicContact CG2-CE1 4.05Å; I21-Y267 HydrophobicContact CG2-CE2 4.42Å; I21-Y267 HydrophobicContact CG2-CG 4.29Å; T23-Y267 HydrophobicContact CG2-CE2 3.6Å; T23-Y267 WeakPolarHBondContact CG2-OH 3.47Å; Y76-Y267 AromaticContact CD1-CE1 3.89Å; Y76-Y267 HydrophobicContact CD1-CE1 3.89Å; Y76-Y267 AromaticContact CD1-CZ 3.78Å; Y76-Y267 WeakPolarHBondContact CD1-OH 3.45Å; Y76-Y267 AromaticContact CE1-CE1 3.57Å; Y76-Y267 HydrophobicContact CE1-CE1 3.57Å; Y76-Y267 HydrophobicContact CE1-CE2 4.2Å; Y76-Y267 AromaticContact CE1-CZ 3.28Å; Y76-Y267 WeakPolarHBondContact CE1-OH 3.25Å; Y76-Y267 AromaticContact CZ-CZ 3.77Å; Y76-Y267 PolarHBondContact O-OH 2.88Å; Y76-Y267 VanDerWaalsContact O-OH 3.1Å; A77-Y267 HydrophobicContact CB-CE1 3.74Å; G103-Y267 VanDerWaalsContact CA-CD2 3.5Å; Q265-Y267 WeakPolarHBondContact CG-O 3.44Å; Q265-Y267 PolarHBondContact O-N 2.83Å; Q265-Y267 VanDerWaalsContact O-N 3.15Å; Q265-Y267 PolarHBondContact OE1-O 3.47Å; Y267-T269 HydrophobicContact CD2-CG2 4Å; Y267-T269 HydrophobicContact CE2-CG2 3.88Å
268M89.7Confident91.7Very high5 Ų514.9 Ų14.93%0.0259%0.086CC..EExtended strand (participates in β ladder)trans-88.8155.2173.6-172.654.967.500110.8G103 F104 R106 M262 L263 I272 E273G103-M268 CarbonylContact C-O 3.54Å; G103-M268 VanDerWaalsContact CA-O 3.24Å; G103-M268 WeakPolarHBondContact CA-O 3.34Å; F104-M268 HydrophobicContact CD2-CB 3.94Å; F104-M268 HydrophobicContact CD2-CG 4.34Å; F104-M268 HydrophobicContact CE2-CB 3.64Å; F104-M268 HydrophobicContact CE2-CG 3.53Å; F104-M268 HydrophobicContact CZ-CB 4.3Å; F104-M268 HydrophobicContact CZ-CG 3.94Å; F104-M268 PolarHBondContact N-O 2.83Å; F104-M268 PolarHBondContact O-N 2.9Å; R106-M268 HydrophobicContact CB-CB 4.5Å; R106-M268 HydrophobicContact CG-CB 3.84Å; R106-M268 HydrophobicContact CG-CG 3.98Å; M262-M268 HydrophobicContact CB-CE 4.16Å; M262-M268 HydrophobicContact CE-CE 3.43Å; M262-M268 VanDerWaalsContact CE-CE 3.43Å; M262-M268 HydrophobicContact CE-SD 3.78Å; M262-M268 HydrophobicContact CG-CE 4.25Å; M262-M268 WeakPolarHBondContact O-CE 3.31Å; L263-M268 HydrophobicContact CD2-CE 3.59Å; M268-I272 HydrophobicContact CE-CG2 4.37Å; M268-I272 HydrophobicContact SD-CB 3.74Å; M268-I272 HydrophobicContact SD-CG2 3.52Å; M268-I272 VanDerWaalsContact SD-CG2 3.52Å; M268-E273 HydrophobicContact CG-CG 3.39Å; M268-E273 HydrophobicContact SD-CG 3.64Å
269T91.2Very high91.6Very high4 Ų418 Ų183%0.02510%0.098CC..EExtended strand (participates in β ladder)trans-128.5157.1169.870.30000110.6T23 I101 F104 Y267 L271 I272 E273T23-T269 HydrophobicContact CG2-CG2 4.23Å; I101-T269 HydrophobicContact CG2-CG2 3.81Å; F104-T269 VanDerWaalsContact CZ-C 3.44Å; Y267-T269 HydrophobicContact CD2-CG2 4Å; Y267-T269 HydrophobicContact CE2-CG2 3.88Å; T269-L271 PolarHBondContact O-N 2.9Å; T269-I272 HydrophobicContact CG2-CD1 4.48Å; T269-I272 PolarHBondContact O-N 3.48Å; T269-I272 VanDerWaalsContact O-N 3.14Å; T269-I272 WeakPolarHBondContact OG1-CG1 3.5Å; T269-I272 PolarHBondContact OG1-N 2.83Å; T269-E273 PolarHBondContact O-N 2.83Å; T269-E273 VanDerWaalsContact O-N 3.16Å
270D91.7Very high91.4Very high26 Ų2619.3 Ų19.314%0.13911%0.109CC..Hα-helixtrans-56-35.5177.8-170.821.7000111.2F104 A274 R304 N305 Q306 T307F104-D270 HydrophobicContact CE1-CB 4.45Å; F104-D270 VanDerWaalsContact CE1-N 3.33Å; D270-A274 WeakPolarHBondContact O-CB 3.09Å; D270-A274 PolarHBondContact O-N 2.73Å; D270-R304 HydrophobicContact CB-CB 4.01Å; D270-R304 VanDerWaalsContact OD1-CB 3.24Å; D270-R304 WeakPolarHBondContact OD1-CB 3.46Å; D270-R304 WeakPolarHBondContact OD2-CB 3.4Å; D270-N305 PolarHBondContact OD2-N 2.82Å; D270-Q306 PolarHBondContact OD1-N 2.89Å; D270-Q306 WeakPolarHBondContact OD2-CB 3.41Å; D270-Q306 PolarHBondContact OD2-N 2.89Å; D270-T307 PolarHBondContact O-OG1 3.08Å; D270-T307 PolarHBondContact OD1-N 3.22Å; D270-T307 PolarHBondContact OD1-OG1 3.12Å
271L90Very high91.3Very high15 Ų1522.6 Ų22.68%0.07912%0.121CC..Hα-helixtrans-72.9-35.9179.6-62.9-165.5000113.5L27 V68 I101 T269 A275 Q306L27-L271 HydrophobicContact CD1-CD1 4.34Å; L27-L271 HydrophobicContact CD1-CD2 4.46Å; L27-L271 HydrophobicContact CD2-CD2 4.42Å; V68-L271 HydrophobicContact CG2-CD1 3.45Å; V68-L271 VanDerWaalsContact CG2-CD1 3.45Å; I101-L271 HydrophobicContact CD1-CD1 3.37Å; I101-L271 HydrophobicContact CD1-CG 4.08Å; I101-L271 HydrophobicContact CG1-CD1 4.31Å; T269-L271 PolarHBondContact O-N 2.9Å; L271-A275 WeakPolarHBondContact O-CB 3.05Å; L271-A275 PolarHBondContact O-N 3.2Å; L271-Q306 HydrophobicContact CD2-CB 4.04Å; L271-Q306 HydrophobicContact CD2-CG 3.74Å
272I91.5Very high91.3Very high25 Ų2525 Ų2513%0.12814%0.136CC..Hα-helixtrans-69.8-46179.1-68.1170.7000109.8F211 M262 Q265 M268 T269 A275 A276F211-I272 HydrophobicContact CB-CG2 3.96Å; M262-I272 HydrophobicContact CB-CG2 3.96Å; Q265-I272 VanDerWaalsContact OE1-CD1 3.27Å; M268-I272 HydrophobicContact CE-CG2 4.37Å; M268-I272 HydrophobicContact SD-CB 3.74Å; M268-I272 HydrophobicContact SD-CG2 3.52Å; M268-I272 VanDerWaalsContact SD-CG2 3.52Å; T269-I272 HydrophobicContact CG2-CD1 4.48Å; T269-I272 PolarHBondContact O-N 3.48Å; T269-I272 VanDerWaalsContact O-N 3.14Å; T269-I272 WeakPolarHBondContact OG1-CG1 3.5Å; T269-I272 PolarHBondContact OG1-N 2.83Å; I272-A275 PolarHBondContact O-N 3.15Å; I272-A276 WeakPolarHBondContact O-CB 3.47Å; I272-A276 PolarHBondContact O-N 3.08Å
273E93.9Very high91.5Very high0 Ų029.3 Ų29.30%016%0.158CC..Hα-helixtrans-58.1-49.9174.4-69.5-172.2167.500111.8F104 R106 M262 M268 T269 A275 A276 M277 W291 T307 Y344F104-E273 VanDerWaalsContact CE2-OE1 3.25Å; F104-E273 WeakPolarHBondContact CE2-OE1 3.35Å; F104-E273 HydrophobicContact CZ-CG 4.48Å; R106-E273 IonicContact CZ-OE1 3.83Å; R106-E273 IonicContact NE-OE1 3.44Å; R106-E273 PolarHBondContact NE-OE1 3.04Å; R106-E273 IonicContact NH2-OE1 3.2Å; M262-E273 HydrophobicContact CE-CB 4.24Å; M262-E273 HydrophobicContact CE-CG 3.81Å; M268-E273 HydrophobicContact CG-CG 3.39Å; M268-E273 HydrophobicContact SD-CG 3.64Å; T269-E273 PolarHBondContact O-N 2.83Å; T269-E273 VanDerWaalsContact O-N 3.16Å; E273-A275 VanDerWaalsContact C-N 3.34Å; E273-A275 PolarHBondContact O-N 2.98Å; E273-A276 PolarHBondContact O-N 3.38Å; E273-M277 HydrophobicContact CB-CE 4.25Å; E273-M277 VanDerWaalsContact O-CG 3.3Å; E273-M277 WeakPolarHBondContact O-CG 3.34Å; E273-M277 PolarHBondContact O-N 3.37Å; E273-W291 HydrophobicContact CG-CH2 4.01Å; E273-W291 WeakPolarHBondContact OE1-CZ3 3.38Å; E273-T307 HydrophobicContact CB-CG2 4.01Å; E273-T307 VanDerWaalsContact CB-OG1 3.29Å; E273-T307 WeakPolarHBondContact CB-OG1 3.39Å; E273-T307 PolarHBondContact OE2-OG1 2.8Å; E273-Y344 PolarHBondContact OE1-OH 2.79Å; E273-Y344 VanDerWaalsContact OE1-OH 3.04Å; E273-Y344 PolarHBondContact OE2-OH 2.8Å
274A93.8Very high91.8Very high0 Ų028.3 Ų28.30%015%0.153CC..Hα-helixtrans-61.4-42.4179.900000112.4Y61 D270 M277 A278 Q306 A310Y61-A274 HydrophobicContact CD1-CB 3.79Å; Y61-A274 HydrophobicContact CE1-CB 3.47Å; Y61-A274 VanDerWaalsContact CE1-CB 3.47Å; D270-A274 WeakPolarHBondContact O-CB 3.09Å; D270-A274 PolarHBondContact O-N 2.73Å; A274-M277 PolarHBondContact O-N 3.02Å; A274-A278 WeakPolarHBondContact O-CB 3.5Å; A274-A278 PolarHBondContact O-N 3.04Å; A274-A278 VanDerWaalsContact O-N 3.08Å; A274-Q306 VanDerWaalsContact CB-C 3.49Å; A274-Q306 HydrophobicContact CB-CB 3.92Å; A274-A310 HydrophobicContact CB-CB 4.04Å; A274-A310 WeakPolarHBondContact O-CB 3.29Å
275A92.5Very high92.4Very high21 Ų2128.6 Ų28.617%0.17416%0.155CC..Hα-helixtrans-64.8-43.5178.700000111.7F211 L271 I272 E273 A278 Y279F211-A275 HydrophobicContact CD1-CB 4.1Å; F211-A275 HydrophobicContact CE1-CB 3.67Å; F211-A275 HydrophobicContact CZ-CB 4.48Å; L271-A275 WeakPolarHBondContact O-CB 3.05Å; L271-A275 PolarHBondContact O-N 3.2Å; I272-A275 PolarHBondContact O-N 3.15Å; E273-A275 VanDerWaalsContact C-N 3.34Å; E273-A275 PolarHBondContact O-N 2.98Å; A275-A278 PolarHBondContact O-N 3.29Å; A275-Y279 WeakPolarHBondContact O-CB 3.31Å; A275-Y279 PolarHBondContact O-N 3.44Å
276A95Very high93.2Very high0 Ų026.8 Ų26.80%015%0.146CC..Hα-helixtrans-63.2-44.9176.700000111.9M188 F211 L260 M262 I272 E273 A278 Y279M188-A276 HydrophobicContact SD-CB 4.48Å; F211-A276 HydrophobicContact CD2-CB 3.94Å; F211-A276 HydrophobicContact CE2-CB 3.8Å; F211-A276 HydrophobicContact CZ-CB 4.31Å; L260-A276 VanDerWaalsContact CD1-O 3.29Å; L260-A276 WeakPolarHBondContact CD1-O 3.36Å; M262-A276 HydrophobicContact CE-CB 4.32Å; M262-A276 HydrophobicContact SD-CB 3.42Å; M262-A276 WeakPolarHBondContact SD-CB 3.24Å; I272-A276 WeakPolarHBondContact O-CB 3.47Å; I272-A276 PolarHBondContact O-N 3.08Å; E273-A276 PolarHBondContact O-N 3.38Å; A276-A278 VanDerWaalsContact C-N 3.27Å; A276-A278 PolarHBondContact O-N 3.11Å; A276-Y279 PolarHBondContact O-N 3.46Å
277M95.1Very high94.2Very high0 Ų022.8 Ų22.80%012%0.12CC..Hα-helixtrans-67.9-24179.7-68.7-178.8-159.700114.3M188 E273 A274 W291 T307 A310 L311 Y326 W328 Y344M188-M277 HydrophobicContact CE-CG 4.13Å; M188-M277 HydrophobicContact SD-CG 3.8Å; E273-M277 HydrophobicContact CB-CE 4.25Å; E273-M277 VanDerWaalsContact O-CG 3.3Å; E273-M277 WeakPolarHBondContact O-CG 3.34Å; E273-M277 PolarHBondContact O-N 3.37Å; A274-M277 PolarHBondContact O-N 3.02Å; M277-W291 HydrophobicContact CE-CH2 3.71Å; M277-W291 HydrophobicContact CE-CZ2 4Å; M277-T307 HydrophobicContact CE-CG2 3.48Å; M277-T307 VanDerWaalsContact CE-CG2 3.48Å; M277-T307 HydrophobicContact SD-CG2 3.47Å; M277-T307 WeakPolarHBondContact SD-CG2 3.16Å; M277-A310 HydrophobicContact CB-CB 4.16Å; M277-L311 HydrophobicContact SD-CD1 4.33Å; M277-L311 HydrophobicContact SD-CD2 3.59Å; M277-L311 VanDerWaalsContact SD-CD2 3.59Å; M277-L311 HydrophobicContact SD-CG 3.74Å; M277-Y326 HydrophobicContact CB-CE1 3.93Å; M277-Y326 HydrophobicContact CG-CE1 4.21Å; M277-Y326 PolarHBondContact O-OH 3.17Å; M277-W328 HydrophobicContact CE-CH2 3.43Å; M277-W328 VanDerWaalsContact CE-CH2 3.43Å; M277-W328 HydrophobicContact CE-CZ3 3.93Å; M277-Y344 HydrophobicContact CE-CD1 4.34Å; M277-Y344 HydrophobicContact CE-CE1 3.93Å
278A94.7Very high94.8Very high19 Ų1922.3 Ų22.316%0.15712%0.118CC..Hα-helixtrans-99-9.7179.100000113.3Y61 A274 A275 A276 A280 A310Y61-A278 HydrophobicContact CD2-CB 3.62Å; Y61-A278 HydrophobicContact CE2-CB 3.88Å; A274-A278 WeakPolarHBondContact O-CB 3.5Å; A274-A278 PolarHBondContact O-N 3.04Å; A274-A278 VanDerWaalsContact O-N 3.08Å; A275-A278 PolarHBondContact O-N 3.29Å; A276-A278 VanDerWaalsContact C-N 3.27Å; A276-A278 PolarHBondContact O-N 3.11Å; A278-A280 PolarHBondContact O-N 3.1Å; A278-A310 HydrophobicContact CB-CB 4.37Å
279Y95.4Very high95.2Very high65 Ų6522 Ų2226%0.25512%0.117SC..THydrogen-bonded Turntrans-62.9132-174.8-174.3-102.8000111.1A207 S208 Y209 F211 L260 A275 A276 R281 I284 Y287A207-Y279 WeakPolarHBondContact O-CE1 3.33Å; S208-Y279 PolarHBondContact O-OH 2.72Å; S208-Y279 VanDerWaalsContact O-OH 3.06Å; Y209-Y279 HydrophobicContact CD2-CE2 4.05Å; Y209-Y279 AromaticContact CG-CE2 3.99Å; Y209-Y279 HydrophobicContact CG-CE2 3.99Å; F211-Y279 HydrophobicContact CE2-CG 4.5Å; F211-Y279 AromaticContact CZ-CD2 3.89Å; F211-Y279 HydrophobicContact CZ-CD2 3.89Å; F211-Y279 AromaticContact CZ-CG 3.95Å; F211-Y279 HydrophobicContact CZ-CG 3.95Å; L260-Y279 HydrophobicContact CD2-CD1 3.56Å; L260-Y279 HydrophobicContact CD2-CE1 4.09Å; L260-Y279 HydrophobicContact CD2-CG 4.3Å; A275-Y279 WeakPolarHBondContact O-CB 3.31Å; A275-Y279 PolarHBondContact O-N 3.44Å; A276-Y279 PolarHBondContact O-N 3.46Å; Y279-R281 PolarHBondContact O-N 3.12Å; Y279-I284 HydrophobicContact CD1-CD1 4.32Å; Y279-I284 WeakPolarHBondContact O-CD1 3.01Å; Y279-Y287 PolarHBondContact O-OH 3.04Å
280A95.4Very high95.5Very high28 Ų2822 Ų2223%0.23112%0.117CC..THydrogen-bonded Turntrans46.235.1175.800000114.7A278 D282 L283 I284A278-A280 PolarHBondContact O-N 3.1Å; A280-D282 PolarHBondContact O-N 2.85Å; A280-L283 HydrophobicContact CB-CB 4.29Å; A280-L283 HydrophobicContact CB-CD1 4.34Å; A280-L283 WeakPolarHBondContact O-CA 3.43Å; A280-L283 WeakPolarHBondContact O-CB 3.17Å; A280-L283 PolarHBondContact O-N 2.9Å; A280-I284 HydrophobicContact CB-CD1 4.04Å; A280-I284 HydrophobicContact CB-CG1 4.36Å; A280-I284 PolarHBondContact O-N 2.78Å
281R94.6Very high95.5Very high70 Ų7020.7 Ų20.726%0.26411%0.11SC..THydrogen-bonded Turntrans-56.4-18.2-174.369.2179.7-171.5163.16117Y279 Y287 D313 N317 R319Y279-R281 PolarHBondContact O-N 3.12Å; R281-Y287 WeakPolarHBondContact CA-OH 3.46Å; R281-Y287 PolarHBondContact N-OH 3.1Å; R281-D313 IonicContact CZ-OD2 3.24Å; R281-D313 IonicContact NH1-OD1 3.11Å; R281-D313 PolarHBondContact NH1-OD1 3.28Å; R281-D313 IonicContact NH1-OD2 2.78Å; R281-D313 PolarHBondContact NH1-OD2 3.32Å; R281-N317 VanDerWaalsContact NH1-CB 3.3Å; R281-R319 PolarHBondContact O-N 2.88Å
282D96.3Very high95.7Very high72 Ų7220 Ų2039%0.38511%0.106SC..THydrogen-bonded Turntrans-96.7-6176.1-70.5-47000113.1A280 K320A280-D282 PolarHBondContact O-N 2.85Å; D282-K320 PolarHBondContact OD1-N 3.19Å
283L97.6Very high95.7Very high91 Ų9119 Ų1948%0.47610%0.102SC..THydrogen-bonded Turntrans-105-42.3171.4-61.9178.2000111.5I184 A280I184-L283 WeakPolarHBondContact CD1-O 3.48Å; A280-L283 HydrophobicContact CB-CB 4.29Å; A280-L283 HydrophobicContact CB-CD1 4.34Å; A280-L283 WeakPolarHBondContact O-CA 3.43Å; A280-L283 WeakPolarHBondContact O-CB 3.17Å; A280-L283 PolarHBondContact O-N 2.9Å
284I98.6Very high95.5Very high0 Ų021.1 Ų21.10%012%0.115CC..  trans-80.4128.3177.5-65.4164.2000109.5I184 A186 A207 L260 Y279 A280 I286 Y287I184-I284 HydrophobicContact CG2-CG1 4.37Å; A186-I284 HydrophobicContact CB-CD1 3.62Å; A186-I284 HydrophobicContact CB-CG1 4.06Å; A186-I284 HydrophobicContact CB-CG2 3.64Å; A207-I284 HydrophobicContact CB-CD1 4.26Å; A207-I284 HydrophobicContact CB-CG1 3.8Å; L260-I284 HydrophobicContact CD1-CD1 4.24Å; Y279-I284 HydrophobicContact CD1-CD1 4.32Å; Y279-I284 WeakPolarHBondContact O-CD1 3.01Å; A280-I284 HydrophobicContact CB-CD1 4.04Å; A280-I284 HydrophobicContact CB-CG1 4.36Å; A280-I284 PolarHBondContact O-N 2.78Å; I284-I286 VanDerWaalsContact CG2-O 3.26Å; I284-I286 WeakPolarHBondContact CG2-O 3.49Å; I284-Y287 HydrophobicContact CB-CE1 4.36Å; I284-Y287 HydrophobicContact CB-CE2 4.04Å; I284-Y287 HydrophobicContact CD1-CE1 3.88Å; I284-Y287 HydrophobicContact CG2-CD1 4.2Å; I284-Y287 HydrophobicContact CG2-CD2 3.83Å; I284-Y287 HydrophobicContact CG2-CE1 3.93Å; I284-Y287 HydrophobicContact CG2-CE2 3.51Å; I284-Y287 HydrophobicContact CG2-CG 4.16Å
285D98.7Very high95.2Very high25 Ų2522.2 Ų22.213%0.13412%0.12CC..  trans-89.8-40.3174.8-64.8-78.1000112.2V183 I184 R319 L325 L421V183-D285 WeakPolarHBondContact CA-OD2 3.4Å; V183-D285 HydrophobicContact CG1-CB 3.7Å; I184-D285 PolarHBondContact N-OD2 3.17Å; I184-D285 PolarHBondContact O-N 2.73Å; D285-R319 HydrophobicContact CB-CG 4.43Å; D285-R319 WeakPolarHBondContact O-CD 3.4Å; D285-R319 IonicContact OD1-CZ 2.72Å; D285-R319 IonicContact OD1-NE 3.58Å; D285-R319 PolarHBondContact OD1-NE 3.37Å; D285-R319 IonicContact OD1-NH2 3.56Å; D285-L325 PolarHBondContact O-N 2.9Å; D285-L421 HydrophobicContact CB-CD1 3.77Å
286I98.9Very high95.1Very high0 Ų023.3 Ų23.30%012%0.123CC..EExtended strand (participates in β ladder)trans-130.3129.5-169.6-49.5179.6000109.2V183 I184 T185 A186 I284 L325 V327 A414 F417 A418 L421V183-I286 HydrophobicContact CG1-CD1 4.09Å; V183-I286 HydrophobicContact CG1-CG1 4.37Å; I184-I286 PolarHBondContact O-N 3.11Å; T185-I286 CarbonylContact C-O 3.59Å; T185-I286 WeakPolarHBondContact CA-O 3.4Å; T185-I286 HydrophobicContact CG2-CB 4.12Å; T185-I286 HydrophobicContact CG2-CG2 4.2Å; A186-I286 PolarHBondContact N-O 2.98Å; I284-I286 VanDerWaalsContact CG2-O 3.26Å; I284-I286 WeakPolarHBondContact CG2-O 3.49Å; I286-L325 CarbonylContact C-O 3.51Å; I286-L325 WeakPolarHBondContact CA-O 2.86Å; I286-L325 HydrophobicContact CB-CB 4.43Å; I286-L325 HydrophobicContact CD1-CD1 4.28Å; I286-L325 HydrophobicContact CG1-CB 4.2Å; I286-L325 HydrophobicContact CG1-CD1 3.99Å; I286-L325 HydrophobicContact CG1-CG 4.36Å; I286-L325 HydrophobicContact CG2-CB 4.21Å; I286-V327 HydrophobicContact CG2-CG2 3.69Å; I286-A414 VanDerWaalsContact CD1-O 3.29Å; I286-A414 WeakPolarHBondContact CD1-O 3.37Å; I286-A414 HydrophobicContact CG2-CB 3.84Å; I286-F417 HydrophobicContact CD1-CB 3.83Å; I286-A418 HydrophobicContact CD1-CB 4.01Å; I286-L421 HydrophobicContact CD1-CD1 4.14Å; I286-L421 HydrophobicContact CG1-CD1 4.1Å
287Y98.8Very high94.9Very high0 Ų023.3 Ų23.30%012%0.124CC..EExtended strand (participates in β ladder)trans-108.4114.1170.4-64.4-98.8000107.8A186 M188 L260 Y279 R281 I284 L325 Y326 V327A186-Y287 HydrophobicContact CB-CD1 4.08Å; A186-Y287 HydrophobicContact CB-CE1 4.4Å; M188-Y287 HydrophobicContact CG-CD1 4.29Å; M188-Y287 HydrophobicContact SD-CD1 3.8Å; M188-Y287 HydrophobicContact SD-CG 4.41Å; L260-Y287 HydrophobicContact CD1-CD1 4.1Å; L260-Y287 HydrophobicContact CD1-CE1 3.95Å; Y279-Y287 PolarHBondContact O-OH 3.04Å; R281-Y287 WeakPolarHBondContact CA-OH 3.46Å; R281-Y287 PolarHBondContact N-OH 3.1Å; I284-Y287 HydrophobicContact CB-CE1 4.36Å; I284-Y287 HydrophobicContact CB-CE2 4.04Å; I284-Y287 HydrophobicContact CD1-CE1 3.88Å; I284-Y287 HydrophobicContact CG2-CD1 4.2Å; I284-Y287 HydrophobicContact CG2-CD2 3.83Å; I284-Y287 HydrophobicContact CG2-CE1 3.93Å; I284-Y287 HydrophobicContact CG2-CE2 3.51Å; I284-Y287 HydrophobicContact CG2-CG 4.16Å; Y287-L325 PolarHBondContact N-O 2.84Å; Y287-Y326 HydrophobicContact CD1-CE1 4.35Å; Y287-Y326 HydrophobicContact CD2-CD1 4.13Å; Y287-Y326 AromaticContact CD2-CE1 3.69Å; Y287-Y326 HydrophobicContact CD2-CE1 3.69Å; Y287-Y326 HydrophobicContact CE2-CE1 4.31Å; Y287-Y326 HydrophobicContact CG-CD1 4.01Å; Y287-Y326 AromaticContact CG-CE1 3.71Å; Y287-Y326 HydrophobicContact CG-CE1 3.71Å; Y287-V327 PolarHBondContact O-N 2.65Å
288S98.6Very high94.9Very high2 Ų225 Ų251%0.01413%0.134CC..EExtended strand (participates in β ladder)trans-98.8126.8176.8-170.30000110A186 M188A186-S288 PolarHBondContact O-N 2.74Å; M188-S288 PolarHBondContact N-O 3.27Å
289A97.6Very high94.8Very high0 Ų025.4 Ų25.40%013%0.134CC..EExtended strand (participates in β ladder)trans-128.711618000000111.6M188 V327 W328 A329M188-A289 HydrophobicContact CE-CB 3.72Å; A289-V327 PolarHBondContact N-O 2.78Å; A289-W328 HydrophobicContact CB-CD2 3.61Å; A289-W328 HydrophobicContact CB-CE3 3.59Å; A289-W328 HydrophobicContact CB-CG 4.34Å; A289-W328 HydrophobicContact CB-CH2 3.58Å; A289-W328 HydrophobicContact CB-CZ2 3.63Å; A289-W328 HydrophobicContact CB-CZ3 3.59Å; A289-W328 WeakPolarHBondContact O-CA 3.46Å; A289-A329 PolarHBondContact O-N 3.13Å
290S96.1Very high94.8Very high2 Ų223.6 Ų23.61%0.01413%0.13CC..  trans-107.639.7179.1-66.10000111.7R109 S407R109-S290 WeakPolarHBondContact CB-O 3.49Å; R109-S290 PolarHBondContact N-O 3.4Å; S290-S407 WeakPolarHBondContact OG-CA 3.38Å; S290-S407 PolarHBondContact OG-O 2.95Å; S290-S407 VanDerWaalsContact OG-O 3.12Å
291W93.5Very high94.8Very high0 Ų024.2 Ų24.20%013%0.13CC..EExtended strand (participates in β ladder)trans-147.1163.2-176.657.5-93.3000111.1R106 R107 R109 M188 M262 L263 E273 M277 W328 Y344R106-W291 HydrophobicContact CB-CE3 4.21Å; R106-W291 HydrophobicContact CG-CE3 4.05Å; R106-W291 HydrophobicContact CG-CZ3 4.05Å; R107-W291 VanDerWaalsContact O-CA 3.26Å; R107-W291 WeakPolarHBondContact O-CA 3.48Å; R107-W291 VanDerWaalsContact O-CB 3.31Å; R107-W291 WeakPolarHBondContact O-CB 3.04Å; R109-W291 PolarHBondContact NH1-O 2.56Å; M188-W291 PolarHBondContact O-NE1 2.78Å; M262-W291 HydrophobicContact CE-CH2 4Å; M262-W291 HydrophobicContact CE-CZ2 3.58Å; M262-W291 HydrophobicContact SD-CZ2 4.14Å; L263-W291 HydrophobicContact CD1-CB 3.82Å; L263-W291 VanDerWaalsContact CD1-CD1 3.49Å; L263-W291 HydrophobicContact CD1-CG 3.7Å; L263-W291 HydrophobicContact CD2-CD2 4.22Å; L263-W291 HydrophobicContact CD2-CG 4.15Å; L263-W291 HydrophobicContact CG-CG 4.5Å; E273-W291 HydrophobicContact CG-CH2 4.01Å; E273-W291 WeakPolarHBondContact OE1-CZ3 3.38Å; M277-W291 HydrophobicContact CE-CH2 3.71Å; M277-W291 HydrophobicContact CE-CZ2 4Å; W291-W328 HydrophobicContact CD2-CZ2 4Å; W291-W328 AromaticContact CE2-CZ2 3.89Å; W291-W328 AromaticContact CE3-CZ2 3.88Å; W291-W328 HydrophobicContact CE3-CZ2 3.88Å; W291-W328 AromaticContact CH2-CH2 3.59Å; W291-W328 HydrophobicContact CH2-CH2 3.59Å; W291-W328 AromaticContact CH2-CZ2 3.6Å; W291-W328 HydrophobicContact CH2-CZ2 3.6Å; W291-W328 AromaticContact CZ2-CH2 3.56Å; W291-W328 HydrophobicContact CZ2-CH2 3.56Å; W291-W328 AromaticContact CZ2-CZ2 3.73Å; W291-W328 HydrophobicContact CZ2-CZ2 3.73Å; W291-W328 HydrophobicContact CZ3-CH2 4.15Å; W291-W328 AromaticContact CZ3-CZ2 3.67Å; W291-W328 HydrophobicContact CZ3-CZ2 3.67Å; W291-W328 PolarHBondContact O-NE1 2.85Å; W291-Y344 HydrophobicContact CH2-CE1 4.23Å; W291-Y344 HydrophobicContact CZ3-CE1 4.23Å; W291-Y344 HydrophobicContact CZ3-CE2 4.38Å
292G93Very high94.8Very high0 Ų021.2 Ų21.20%012%0.12CC..EExtended strand (participates in β ladder)trans-166.6-160.5176.800000112.5R106 R107R106-G292 VanDerWaalsContact CD-O 3.31Å; R106-G292 WeakPolarHBondContact CD-O 3.15Å; R107-G292 PolarHBondContact N-O 3.04Å; R107-G292 VanDerWaalsContact N-O 3.16Å; R107-G292 PolarHBondContact O-N 2.5Å
293P91.4Very high94.7Very high5 Ų518.9 Ų18.93%0.03211%0.109CC..SBendtrans-51.2171.5158.6-23.836.9000112.2D295 T299 D301 D342 Y344P293-D295 PolarHBondContact O-N 2.95Å; P293-T299 HydrophobicContact CB-CG2 3.87Å; P293-D301 HydrophobicContact CB-CB 4.07Å; P293-D301 HydrophobicContact CG-CB 4.01Å; P293-D301 WeakPolarHBondContact CG-O 3.47Å; P293-D342 VanDerWaalsContact CD-OD1 3.3Å; P293-D342 WeakPolarHBondContact CD-OD1 3.48Å; P293-D342 WeakPolarHBondContact CD-OD2 3.43Å; P293-D342 HydrophobicContact CG-CB 4.22Å; P293-Y344 HydrophobicContact CG-CD2 4.45Å
294T89.2Confident94.4Very high44 Ų4418 Ų1827%0.2710%0.099SC..  trans-78.4120.5179.1-56.60000110.1R107 D296 T299R107-T294 HydrophobicContact CG-CG2 4.28Å; T294-D296 HydrophobicContact CG2-CB 3.97Å; T294-D296 PolarHBondContact O-N 3.42Å; T294-T299 VanDerWaalsContact O-CB 3.24Å; T294-T299 WeakPolarHBondContact O-CB 3.21Å; T294-T299 PolarHBondContact O-OG1 2.98Å
295D88.9Confident94.1Very high23 Ų2323.9 Ų23.912%0.12313%0.131CC..THydrogen-bonded Turntrans-79.461.4179.7-53.8-20.2000111.7R109 P293 D332 D337R109-D295 IonicContact NE-OD1 3.93Å; R109-D295 IonicContact NE-OD2 3.52Å; R109-D295 PolarHBondContact NE-OD2 3.28Å; R109-D295 VanDerWaalsContact NE-OD2 3.15Å; R109-D295 IonicContact NH2-OD1 3.78Å; P293-D295 PolarHBondContact O-N 2.95Å; D295-D332 PolarHBondContact OD2-N 2.97Å; D295-D337 WeakPolarHBondContact CA-OD2 3.36Å
296D89.1Confident93.7Very high43 Ų4323.1 Ų23.123%0.2313%0.127CC..THydrogen-bonded Turntrans-103.72.4-176.567.44.1000114.6T294 T298 T299 D337 K567T294-D296 HydrophobicContact CG2-CB 3.97Å; T294-D296 PolarHBondContact O-N 3.42Å; D296-T298 VanDerWaalsContact CG-OG1 3.23Å; D296-T298 PolarHBondContact O-N 3.42Å; D296-T298 WeakPolarHBondContact OD1-CA 3.29Å; D296-T298 WeakPolarHBondContact OD1-CB 3.23Å; D296-T298 PolarHBondContact OD1-N 3.23Å; D296-T298 PolarHBondContact OD1-OG1 3.38Å; D296-T298 PolarHBondContact OD2-OG1 3.08Å; D296-T298 VanDerWaalsContact OD2-OG1 3.09Å; D296-T299 PolarHBondContact OD1-N 3.01Å; D296-T299 PolarHBondContact OD1-OG1 3.28Å; D296-T299 VanDerWaalsContact OD1-OG1 3.06Å; D296-T299 PolarHBondContact OD2-OG1 3.17Å; D296-D337 PolarHBondContact N-OD2 2.88Å; D296-K567 WeakPolarHBondContact O-CD 3.49Å
297G91.7Very high93.5Very high1 Ų123.1 Ų23.11%0.0113%0.127CC..THydrogen-bonded Turntrans72.614.1-17400000113.8D337 R565 D568G297-D337 VanDerWaalsContact CA-CG 3.45Å; G297-D337 WeakPolarHBondContact CA-OD1 3.45Å; G297-D337 WeakPolarHBondContact CA-OD2 3.37Å; G297-D337 PolarHBondContact N-OD2 3.13Å; G297-R565 VanDerWaalsContact C-NH2 3.34Å; G297-D568 WeakPolarHBondContact O-CB 3.29Å; G297-D568 PolarHBondContact O-N 3.3Å
298T94.2Very high93.3Very high35 Ų3525.3 Ų25.322%0.21514%0.137CC..THydrogen-bonded Turntrans-134-30.3179.583.10000113.7D296 R544 K567D296-T298 VanDerWaalsContact CG-OG1 3.23Å; D296-T298 PolarHBondContact O-N 3.42Å; D296-T298 WeakPolarHBondContact OD1-CA 3.29Å; D296-T298 WeakPolarHBondContact OD1-CB 3.23Å; D296-T298 PolarHBondContact OD1-N 3.23Å; D296-T298 PolarHBondContact OD1-OG1 3.38Å; D296-T298 PolarHBondContact OD2-OG1 3.08Å; D296-T298 VanDerWaalsContact OD2-OG1 3.09Å; T298-R544 PolarHBondContact O-NH2 3.31Å; T298-K567 HydrophobicContact CG2-CB 3.72Å; T298-K567 WeakPolarHBondContact CG2-O 3.34Å
299T93.8Very high93Very high27 Ų2729.8 Ų29.817%0.16615%0.154CC..  trans-70.9138.1-175.8-59.70000110.4P293 T294 D296 D301 R565P293-T299 HydrophobicContact CB-CG2 3.87Å; T294-T299 VanDerWaalsContact O-CB 3.24Å; T294-T299 WeakPolarHBondContact O-CB 3.21Å; T294-T299 PolarHBondContact O-OG1 2.98Å; D296-T299 PolarHBondContact OD1-N 3.01Å; D296-T299 PolarHBondContact OD1-OG1 3.28Å; D296-T299 VanDerWaalsContact OD1-OG1 3.06Å; D296-T299 PolarHBondContact OD2-OG1 3.17Å; T299-D301 HydrophobicContact CG2-CB 4.08Å; T299-R565 PolarHBondContact O-NH1 3.34Å; T299-R565 PolarHBondContact O-NH2 2.79Å
300V95.5Very high92.8Very high27 Ų2729.8 Ų29.816%0.16415%0.154CC..  trans-132.9109.2168.7176.80000105C341 F575 W578V300-C341 WeakPolarHBondContact CA-O 3.17Å; V300-C341 HydrophobicContact CG2-CB 3.95Å; V300-F575 HydrophobicContact CB-CE1 4.4Å; V300-F575 HydrophobicContact CG1-CD1 4.05Å; V300-F575 HydrophobicContact CG1-CE1 3.8Å; V300-F575 HydrophobicContact CG2-CE1 3.72Å; V300-F575 HydrophobicContact CG2-CZ 4.23Å; V300-W578 HydrophobicContact CG1-CD2 3.86Å; V300-W578 HydrophobicContact CG1-CE3 3.74Å; V300-W578 HydrophobicContact CG1-CH2 3.57Å; V300-W578 HydrophobicContact CG1-CZ2 3.69Å; V300-W578 HydrophobicContact CG1-CZ3 3.6Å
301D94.3Very high92.8Very high42 Ų4229.7 Ų29.723%0.22515%0.153CC..BIsolated β-bridgetrans-157.7165-174.4-163.820.2000110.2R106 P293 T299 C341 G343 W578R106-D301 IonicContact CZ-OD2 2.98Å; R106-D301 IonicContact NH1-OD2 3.54Å; R106-D301 PolarHBondContact NH1-OD2 3.04Å; R106-D301 IonicContact NH2-OD2 2.81Å; R106-D301 PolarHBondContact NH2-OD2 3.03Å; P293-D301 HydrophobicContact CB-CB 4.07Å; P293-D301 HydrophobicContact CG-CB 4.01Å; P293-D301 WeakPolarHBondContact CG-O 3.47Å; T299-D301 HydrophobicContact CG2-CB 4.08Å; D301-C341 PolarHBondContact N-O 2.97Å; D301-G343 PolarHBondContact O-N 3.03Å; D301-W578 WeakPolarHBondContact O-CH2 3.33Å
302G94.1Very high92.9Very high7 Ų731.8 Ų31.87%0.07217%0.166CC..  trans-168.4-169.2-177.200000112.3R106 R304R106-G302 PolarHBondContact NH2-O 2.89Å; G302-R304 PolarHBondContact O-N 2.98Å
303P94.7Very high93Very high23 Ų2334.1 Ų34.115%0.14918%0.179CC..  trans-58.4131.1175.223.6-34.8000111.4T307 M308 L311 G343 Y344P303-T307 HydrophobicContact CB-CG2 3.77Å; P303-M308 HydrophobicContact CB-CG 3.87Å; P303-M308 HydrophobicContact CB-SD 3.55Å; P303-M308 VanDerWaalsContact CB-SD 3.55Å; P303-M308 HydrophobicContact CG-CG 4.07Å; P303-M308 HydrophobicContact CG-SD 3.18Å; P303-M308 WeakPolarHBondContact CG-SD 3.21Å; P303-L311 HydrophobicContact CB-CD1 4.19Å; P303-L311 HydrophobicContact CG-CD1 4.31Å; P303-G343 VanDerWaalsContact CD-C 3.42Å; P303-Y344 HydrophobicContact CB-CD1 4.2Å; P303-Y344 HydrophobicContact CB-CE1 3.72Å; P303-Y344 HydrophobicContact CG-CD1 4.28Å; P303-Y344 HydrophobicContact CG-CE1 4.25Å
304R92Very high93.3Very high72 Ų7233.9 Ų33.927%0.27218%0.177SC..  trans-84.3-178.6172.8-69.5174.9-174-117.43109.9E102 D270 G302 Q306 T307 M308E102-R304 IonicContact OE2-CZ 3.73Å; E102-R304 IonicContact OE2-NH1 3.71Å; E102-R304 PolarHBondContact OE2-NH1 3.44Å; E102-R304 IonicContact OE2-NH2 3.82Å; D270-R304 HydrophobicContact CB-CB 4.01Å; D270-R304 VanDerWaalsContact OD1-CB 3.24Å; D270-R304 WeakPolarHBondContact OD1-CB 3.46Å; D270-R304 WeakPolarHBondContact OD2-CB 3.4Å; G302-R304 PolarHBondContact O-N 2.98Å; R304-Q306 VanDerWaalsContact C-N 3.33Å; R304-Q306 PolarHBondContact O-N 2.84Å; R304-T307 PolarHBondContact O-N 3.29Å; R304-M308 WeakPolarHBondContact O-CB 3.39Å; R304-M308 VanDerWaalsContact O-CG 3.29Å; R304-M308 WeakPolarHBondContact O-CG 3.32Å; R304-M308 PolarHBondContact O-N 3.38Å
305N91.4Very high93.7Very high124 Ų12431.9 Ų31.966%0.66317%0.165SC*.Hα-helixtrans-58.3-40.1-167.5-70.5-11.4000113.9D270 R309D270-N305 PolarHBondContact OD2-N 2.82Å; N305-R309 WeakPolarHBondContact O-CG 3.39Å; N305-R309 PolarHBondContact O-N 2.98Å; N305-R309 VanDerWaalsContact O-N 3.13Å
306Q90.6Very high94Very high9 Ų934.7 Ų34.74%0.04218%0.18CC..Hα-helixtrans-76.9-42.8-178.4-62.7-63.6-6.500110.9L27 Y61 D270 L271 A274 R304 M308 R309 A310L27-Q306 HydrophobicContact CD2-CG 4.25Å; L27-Q306 VanDerWaalsContact CD2-NE2 3.29Å; Y61-Q306 HydrophobicContact CE1-CB 4.03Å; Y61-Q306 PolarHBondContact OH-O 2.93Å; D270-Q306 PolarHBondContact OD1-N 2.89Å; D270-Q306 WeakPolarHBondContact OD2-CB 3.41Å; D270-Q306 PolarHBondContact OD2-N 2.89Å; L271-Q306 HydrophobicContact CD2-CB 4.04Å; L271-Q306 HydrophobicContact CD2-CG 3.74Å; A274-Q306 VanDerWaalsContact CB-C 3.49Å; A274-Q306 HydrophobicContact CB-CB 3.92Å; R304-Q306 VanDerWaalsContact C-N 3.33Å; R304-Q306 PolarHBondContact O-N 2.84Å; Q306-M308 VanDerWaalsContact C-N 3.29Å; Q306-M308 PolarHBondContact O-N 2.85Å; Q306-R309 VanDerWaalsContact NE2-NH1 3.17Å; Q306-R309 PolarHBondContact O-N 3.42Å; Q306-A310 PolarHBondContact O-N 2.6Å
307T94.2Very high94.3Very high0 Ų036.1 Ų36.10%019%0.187CC..Hα-helixtrans-59.3-41.6172.8-53.90000111.5D270 E273 M277 P303 R304 R309 A310 L311 Y344D270-T307 PolarHBondContact O-OG1 3.08Å; D270-T307 PolarHBondContact OD1-N 3.22Å; D270-T307 PolarHBondContact OD1-OG1 3.12Å; E273-T307 HydrophobicContact CB-CG2 4.01Å; E273-T307 VanDerWaalsContact CB-OG1 3.29Å; E273-T307 WeakPolarHBondContact CB-OG1 3.39Å; E273-T307 PolarHBondContact OE2-OG1 2.8Å; M277-T307 HydrophobicContact CE-CG2 3.48Å; M277-T307 VanDerWaalsContact CE-CG2 3.48Å; M277-T307 HydrophobicContact SD-CG2 3.47Å; M277-T307 WeakPolarHBondContact SD-CG2 3.16Å; P303-T307 HydrophobicContact CB-CG2 3.77Å; R304-T307 PolarHBondContact O-N 3.29Å; T307-R309 PolarHBondContact O-N 2.86Å; T307-A310 WeakPolarHBondContact O-CB 3.39Å; T307-A310 PolarHBondContact O-N 2.72Å; T307-L311 PolarHBondContact O-N 3.44Å; T307-Y344 HydrophobicContact CG2-CE1 3.89Å
308M94.5Very high94.6Very high45 Ų4536.1 Ų36.122%0.22219%0.187CC..Hα-helixtrans-59.6-46.2176-85.4-49.2-39.300112.6P303 R304 Q306 A310 V312 W349P303-M308 HydrophobicContact CB-CG 3.87Å; P303-M308 HydrophobicContact CB-SD 3.55Å; P303-M308 VanDerWaalsContact CB-SD 3.55Å; P303-M308 HydrophobicContact CG-CG 4.07Å; P303-M308 HydrophobicContact CG-SD 3.18Å; P303-M308 WeakPolarHBondContact CG-SD 3.21Å; R304-M308 WeakPolarHBondContact O-CB 3.39Å; R304-M308 VanDerWaalsContact O-CG 3.29Å; R304-M308 WeakPolarHBondContact O-CG 3.32Å; R304-M308 PolarHBondContact O-N 3.38Å; Q306-M308 VanDerWaalsContact C-N 3.29Å; Q306-M308 PolarHBondContact O-N 2.85Å; M308-A310 PolarHBondContact O-N 2.76Å; M308-V312 HydrophobicContact CE-CG2 4.2Å; M308-V312 VanDerWaalsContact O-CG2 3.28Å; M308-V312 WeakPolarHBondContact O-CG2 3.3Å; M308-V312 PolarHBondContact O-N 2.62Å; M308-V312 VanDerWaalsContact O-N 3.08Å; M308-W349 HydrophobicContact CE-CD2 4.48Å; M308-W349 HydrophobicContact CE-CE3 3.41Å; M308-W349 VanDerWaalsContact CE-CE3 3.41Å; M308-W349 HydrophobicContact CE-CH2 3.6Å; M308-W349 HydrophobicContact CE-CZ3 2.93Å; M308-W349 HydrophobicContact SD-CZ3 4.22Å
309R92.9Very high94.7Very high97 Ų9735.1 Ų35.137%0.36618%0.179SC..Hα-helixtrans-60.6-34.7174.4-75.2172.3-175.6175.2-0.1111.2Y61 E66 N305 Q306 T307 V312 D313Y61-R309 WeakPolarHBondContact OH-CB 3.26Å; E66-R309 IonicContact OE1-NH1 3.27Å; E66-R309 IonicContact OE2-NH1 2.72Å; N305-R309 WeakPolarHBondContact O-CG 3.39Å; N305-R309 PolarHBondContact O-N 2.98Å; N305-R309 VanDerWaalsContact O-N 3.13Å; Q306-R309 VanDerWaalsContact NE2-NH1 3.17Å; Q306-R309 PolarHBondContact O-N 3.42Å; T307-R309 PolarHBondContact O-N 2.86Å; R309-V312 PolarHBondContact O-N 3.26Å; R309-D313 WeakPolarHBondContact O-CB 3.27Å; R309-D313 PolarHBondContact O-N 2.77Å
310A94.6Very high94.9Very high0 Ų042.5 Ų42.50%021%0.209CC..Hα-helixtrans-73.1-43.6-174.500000110.1Y61 A274 M277 A278 Q306 T307 M308 D313 G314Y61-A310 HydrophobicContact CE2-CB 3.74Å; Y61-A310 WeakPolarHBondContact OH-CA 2.94Å; Y61-A310 WeakPolarHBondContact OH-CB 3.11Å; Y61-A310 PolarHBondContact OH-N 2.93Å; A274-A310 HydrophobicContact CB-CB 4.04Å; A274-A310 WeakPolarHBondContact O-CB 3.29Å; M277-A310 HydrophobicContact CB-CB 4.16Å; A278-A310 HydrophobicContact CB-CB 4.37Å; Q306-A310 PolarHBondContact O-N 2.6Å; T307-A310 WeakPolarHBondContact O-CB 3.39Å; T307-A310 PolarHBondContact O-N 2.72Å; M308-A310 PolarHBondContact O-N 2.76Å; A310-D313 PolarHBondContact O-N 3.08Å; A310-G314 PolarHBondContact O-N 3.3Å
311L95.9Very high94.9Very high0 Ų043.5 Ų43.50%023%0.225CC..Hα-helixtrans-59.2-50.3172.9-71.4171000111.2M277 P303 T307 D313 G314 V315 Y326 T350M277-L311 HydrophobicContact SD-CD1 4.33Å; M277-L311 HydrophobicContact SD-CD2 3.59Å; M277-L311 VanDerWaalsContact SD-CD2 3.59Å; M277-L311 HydrophobicContact SD-CG 3.74Å; P303-L311 HydrophobicContact CB-CD1 4.19Å; P303-L311 HydrophobicContact CG-CD1 4.31Å; T307-L311 PolarHBondContact O-N 3.44Å; L311-D313 PolarHBondContact O-N 3.29Å; L311-G314 PolarHBondContact O-N 3.06Å; L311-V315 WeakPolarHBondContact O-CG2 3.37Å; L311-V315 PolarHBondContact O-N 3.33Å; L311-Y326 HydrophobicContact CD2-CD1 3.73Å; L311-Y326 HydrophobicContact CD2-CD2 3.71Å; L311-Y326 HydrophobicContact CD2-CE1 3.94Å; L311-Y326 HydrophobicContact CD2-CE2 3.88Å; L311-Y326 HydrophobicContact CD2-CG 3.63Å; L311-T350 HydrophobicContact CD2-CG2 4.39Å
312V95.5Very high95.1Very high44 Ų4443.5 Ų43.527%0.26722%0.223SC..Hα-helixtrans-63.1-44-179.3173.30000111.5M308 R309 V315 N316 W349M308-V312 HydrophobicContact CE-CG2 4.2Å; M308-V312 VanDerWaalsContact O-CG2 3.28Å; M308-V312 WeakPolarHBondContact O-CG2 3.3Å; M308-V312 PolarHBondContact O-N 2.62Å; M308-V312 VanDerWaalsContact O-N 3.08Å; R309-V312 PolarHBondContact O-N 3.26Å; V312-V315 VanDerWaalsContact O-CG2 3.32Å; V312-V315 WeakPolarHBondContact O-CG2 3.18Å; V312-N316 WeakPolarHBondContact CG1-ND2 3.39Å; V312-N316 WeakPolarHBondContact O-CB 3.49Å; V312-N316 VanDerWaalsContact O-CG 3.28Å; V312-N316 PolarHBondContact O-N 1.96Å; V312-N316 PolarHBondContact O-ND2 3Å; V312-W349 HydrophobicContact CG2-CD2 4.03Å; V312-W349 HydrophobicContact CG2-CE3 4.34Å; V312-W349 HydrophobicContact CG2-CH2 3.98Å; V312-W349 HydrophobicContact CG2-CZ2 3.6Å; V312-W349 HydrophobicContact CG2-CZ3 4.39Å
313D94.9Very high95.3Very high49 Ų4943.1 Ų43.126%0.26222%0.219SC..Hα-helixtrans-65.2-43.5176.3174.863.3000111.4R281 R309 A310 L311 N316 N317R281-D313 IonicContact CZ-OD2 3.24Å; R281-D313 IonicContact NH1-OD1 3.11Å; R281-D313 PolarHBondContact NH1-OD1 3.28Å; R281-D313 IonicContact NH1-OD2 2.78Å; R281-D313 PolarHBondContact NH1-OD2 3.32Å; R309-D313 WeakPolarHBondContact O-CB 3.27Å; R309-D313 PolarHBondContact O-N 2.77Å; A310-D313 PolarHBondContact O-N 3.08Å; L311-D313 PolarHBondContact O-N 3.29Å; D313-N316 PolarHBondContact O-N 3.47Å; D313-N317 VanDerWaalsContact O-CB 3.31Å; D313-N317 WeakPolarHBondContact O-CB 3.47Å; D313-N317 PolarHBondContact O-N 3.1Å; D313-N317 PolarHBondContact OD1-ND2 2.89Å
314G97.1Very high95.5Very high0 Ų042 Ų420%021%0.212CC..Hα-helixtrans-60.3-46.8177.400000113.1A310 L311 N316 G318 G323 S324A310-G314 PolarHBondContact O-N 3.3Å; L311-G314 PolarHBondContact O-N 3.06Å; G314-N316 VanDerWaalsContact C-N 3.28Å; G314-N316 PolarHBondContact O-N 3.39Å; G314-G318 VanDerWaalsContact O-CA 3.3Å; G314-G318 WeakPolarHBondContact O-CA 3.31Å; G314-G318 PolarHBondContact O-N 2.8Å; G314-G323 WeakPolarHBondContact O-CA 3.29Å; G314-S324 PolarHBondContact O-N 3.16Å; G314-S324 PolarHBondContact O-OG 2.82Å
315V97.4Very high95.8Very high2 Ų238.7 Ų38.71%0.01220%0.2CC..Hα-helixtrans-70-23.5178-61.90000113.4L311 V312 G323 Y326 W349 W429L311-V315 WeakPolarHBondContact O-CG2 3.37Å; L311-V315 PolarHBondContact O-N 3.33Å; V312-V315 VanDerWaalsContact O-CG2 3.32Å; V312-V315 WeakPolarHBondContact O-CG2 3.18Å; V315-G323 WeakPolarHBondContact O-CA 3.28Å; V315-Y326 HydrophobicContact CG1-CD2 3.92Å; V315-Y326 HydrophobicContact CG1-CE2 4.04Å; V315-W349 HydrophobicContact CG1-CB 3.97Å; V315-W349 HydrophobicContact CG2-CG 4.25Å; V315-W429 HydrophobicContact CB-CD2 4.01Å; V315-W429 HydrophobicContact CB-CG 4.12Å; V315-W429 HydrophobicContact CB-CZ2 4.29Å; V315-W429 HydrophobicContact CG1-CD2 4.21Å; V315-W429 HydrophobicContact CG1-CG 4.42Å; V315-W429 HydrophobicContact CG2-CZ2 4.33Å; V315-W429 PolarHBondContact O-NE1 2.74Å
316N95.8Very high96.2Very high82 Ų8232.9 Ų32.944%0.43917%0.168SC..Hα-helixtrans-92.8-33.8-179.5-70.8-42.2000112.8V312 D313 G314V312-N316 WeakPolarHBondContact CG1-ND2 3.39Å; V312-N316 WeakPolarHBondContact O-CB 3.49Å; V312-N316 VanDerWaalsContact O-CG 3.28Å; V312-N316 PolarHBondContact O-N 1.96Å; V312-N316 PolarHBondContact O-ND2 3Å; D313-N316 PolarHBondContact O-N 3.47Å; G314-N316 VanDerWaalsContact C-N 3.28Å; G314-N316 PolarHBondContact O-N 3.39Å
317N95.9Very high96.5Very high73 Ų7332.4 Ų32.439%0.3917%0.166SC..Hα-helixtrans-122.1-20.8-167.8-62.9-48.4000113.7R281 D313 G321R281-N317 VanDerWaalsContact NH1-CB 3.3Å; D313-N317 VanDerWaalsContact O-CB 3.31Å; D313-N317 WeakPolarHBondContact O-CB 3.47Å; D313-N317 PolarHBondContact O-N 3.1Å; D313-N317 PolarHBondContact OD1-ND2 2.89Å; N317-G321 PolarHBondContact O-N 3.18Å
318G97Very high96.7Very high0 Ų032.4 Ų32.40%017%0.166CC..Hα-helixtrans-59.8159.4178.100000112.4G314 K320 G321 K322 G323G314-G318 VanDerWaalsContact O-CA 3.3Å; G314-G318 WeakPolarHBondContact O-CA 3.31Å; G314-G318 PolarHBondContact O-N 2.8Å; G318-K320 PolarHBondContact O-N 3.15Å; G318-G321 PolarHBondContact O-N 2.73Å; G318-G321 VanDerWaalsContact O-N 3.08Å; G318-K322 PolarHBondContact O-N 3.01Å; G318-K322 VanDerWaalsContact O-N 3.13Å; G318-G323 WeakPolarHBondContact O-CA 3.34Å; G318-G323 PolarHBondContact O-N 3.01Å
319R97.5Very high96.7Very high14 Ų1430.3 Ų30.35%0.05316%0.156CC..Hα-helixtrans50.243.2-176.5-58.6170.769.8-132.7-9112R281 D285 G321 K322 G323 L421 N425 L427R281-R319 PolarHBondContact O-N 2.88Å; D285-R319 HydrophobicContact CB-CG 4.43Å; D285-R319 WeakPolarHBondContact O-CD 3.4Å; D285-R319 IonicContact OD1-CZ 2.72Å; D285-R319 IonicContact OD1-NE 3.58Å; D285-R319 PolarHBondContact OD1-NE 3.37Å; D285-R319 IonicContact OD1-NH2 3.56Å; R319-G321 VanDerWaalsContact C-N 3.34Å; R319-G321 PolarHBondContact O-N 2.89Å; R319-K322 HydrophobicContact CB-CB 4.07Å; R319-K322 WeakPolarHBondContact O-CG 3.46Å; R319-K322 PolarHBondContact O-N 2.78Å; R319-G323 VanDerWaalsContact CD-O 3.27Å; R319-G323 WeakPolarHBondContact CD-O 3.07Å; R319-L421 VanDerWaalsContact NH2-CD2 3.25Å; R319-N425 PolarHBondContact NH2-O 2.66Å; R319-L427 PolarHBondContact NH1-O 3.49Å
320K96.5Very high96.7Very high182 Ų18225.7 Ų25.779%0.79114%0.138SC*.Hα-helixtrans58.741.1-179.1-51.7170.6-174.3170.60113D282 G318D282-K320 PolarHBondContact OD1-N 3.19Å; G318-K320 PolarHBondContact O-N 3.15Å
321G97Very high96.4Very high48 Ų4825.7 Ų25.750%0.49514%0.138SC..Hα-helixtrans90.92.1178.200000115.8N317 G318 R319N317-G321 PolarHBondContact O-N 3.18Å; G318-G321 PolarHBondContact O-N 2.73Å; G318-G321 VanDerWaalsContact O-N 3.08Å; R319-G321 VanDerWaalsContact C-N 3.34Å; R319-G321 PolarHBondContact O-N 2.89Å
322K98.2Very high95.9Very high42 Ų4225.9 Ų25.918%0.18314%0.139CC..THydrogen-bonded Turntrans-82.3-20.1174.3-60.9174.3-179.6178.80112.4G318 R319 N425 E426 T428 W429G318-K322 PolarHBondContact O-N 3.01Å; G318-K322 VanDerWaalsContact O-N 3.13Å; R319-K322 HydrophobicContact CB-CB 4.07Å; R319-K322 WeakPolarHBondContact O-CG 3.46Å; R319-K322 PolarHBondContact O-N 2.78Å; K322-N425 WeakPolarHBondContact CD-O 3.39Å; K322-N425 PolarHBondContact NZ-O 3.41Å; K322-E426 WeakPolarHBondContact CE-OE2 3.31Å; K322-E426 IonicContact NZ-OE1 3.8Å; K322-E426 PolarHBondContact NZ-OE1 2.97Å; K322-E426 IonicContact NZ-OE2 3.76Å; K322-E426 PolarHBondContact NZ-OE2 3.14Å; K322-T428 CarbonylContact O-C 3.59Å; K322-T428 WeakPolarHBondContact O-CA 3.35Å; K322-T428 WeakPolarHBondContact O-CB 3.12Å; K322-W429 PolarHBondContact O-N 3.08Å
323G98.1Very high95.4Very high0 Ų024.1 Ų24.10%013%0.131CC..  trans88.6130.5-179.100000113.3G314 V315 G318 R319G314-G323 WeakPolarHBondContact O-CA 3.29Å; V315-G323 WeakPolarHBondContact O-CA 3.28Å; G318-G323 WeakPolarHBondContact O-CA 3.34Å; G318-G323 PolarHBondContact O-N 3.01Å; R319-G323 VanDerWaalsContact CD-O 3.27Å; R319-G323 WeakPolarHBondContact CD-O 3.07Å
324S98.3Very high94.9Very high0 Ų022 Ų220%012%0.12CC..  trans-61.1141.3171.8-580000111.2G314G314-S324 PolarHBondContact O-N 3.16Å; G314-S324 PolarHBondContact O-OG 2.82Å
325L98.8Very high94.3Very high2 Ų225.8 Ų25.81%0.0114%0.138CC..EExtended strand (participates in β ladder)trans-89.5113.9172.6-51.9-172.2000109.3D285 I286 Y287 F417 L421 W429 V432D285-L325 PolarHBondContact O-N 2.9Å; I286-L325 CarbonylContact C-O 3.51Å; I286-L325 WeakPolarHBondContact CA-O 2.86Å; I286-L325 HydrophobicContact CB-CB 4.43Å; I286-L325 HydrophobicContact CD1-CD1 4.28Å; I286-L325 HydrophobicContact CG1-CB 4.2Å; I286-L325 HydrophobicContact CG1-CD1 3.99Å; I286-L325 HydrophobicContact CG1-CG 4.36Å; I286-L325 HydrophobicContact CG2-CB 4.21Å; Y287-L325 PolarHBondContact N-O 2.84Å; L325-F417 HydrophobicContact CD1-CB 4.02Å; L325-L421 HydrophobicContact CD1-CD1 3.88Å; L325-L421 HydrophobicContact CD1-CD2 4.5Å; L325-L421 HydrophobicContact CD1-CG 4.3Å; L325-W429 HydrophobicContact CD2-CB 3.66Å; L325-V432 HydrophobicContact CD1-CB 4.29Å; L325-V432 HydrophobicContact CD1-CG1 4.11Å; L325-V432 HydrophobicContact CD1-CG2 3.83Å; L325-V432 HydrophobicContact CD2-CB 4.12Å; L325-V432 HydrophobicContact CD2-CG2 4Å
326Y98.7Very high93.9Very high1 Ų128.1 Ų28.10%0.00415%0.15CC..EExtended strand (participates in β ladder)trans-97.4104172.3-65.3-76.5000109.6M277 Y287 L311 V315 T350 I351M277-Y326 HydrophobicContact CB-CE1 3.93Å; M277-Y326 HydrophobicContact CG-CE1 4.21Å; M277-Y326 PolarHBondContact O-OH 3.17Å; Y287-Y326 HydrophobicContact CD1-CE1 4.35Å; Y287-Y326 HydrophobicContact CD2-CD1 4.13Å; Y287-Y326 AromaticContact CD2-CE1 3.69Å; Y287-Y326 HydrophobicContact CD2-CE1 3.69Å; Y287-Y326 HydrophobicContact CE2-CE1 4.31Å; Y287-Y326 HydrophobicContact CG-CD1 4.01Å; Y287-Y326 AromaticContact CG-CE1 3.71Å; Y287-Y326 HydrophobicContact CG-CE1 3.71Å; L311-Y326 HydrophobicContact CD2-CD1 3.73Å; L311-Y326 HydrophobicContact CD2-CD2 3.71Å; L311-Y326 HydrophobicContact CD2-CE1 3.94Å; L311-Y326 HydrophobicContact CD2-CE2 3.88Å; L311-Y326 HydrophobicContact CD2-CG 3.63Å; V315-Y326 HydrophobicContact CG1-CD2 3.92Å; V315-Y326 HydrophobicContact CG1-CE2 4.04Å; Y326-T350 CarbonylContact O-C 3.48Å; Y326-T350 VanDerWaalsContact O-CA 3.31Å; Y326-T350 WeakPolarHBondContact O-CA 3.37Å; Y326-I351 PolarHBondContact O-N 3.24Å
327V98.7Very high93.7Very high0 Ų024.5 Ų24.50%013%0.131CC..EExtended strand (participates in β ladder)trans-95.9124.6178.4-170.90000108.5I286 Y287 A289 I353 A410 A413 A414 F417I286-V327 HydrophobicContact CG2-CG2 3.69Å; Y287-V327 PolarHBondContact O-N 2.65Å; A289-V327 PolarHBondContact N-O 2.78Å; V327-I353 HydrophobicContact CG1-CG1 3.81Å; V327-A410 HydrophobicContact CG1-CB 4.29Å; V327-A410 WeakPolarHBondContact CG1-O 3.25Å; V327-A413 HydrophobicContact CG1-CB 4.04Å; V327-A414 HydrophobicContact CG2-CB 4.34Å; V327-F417 HydrophobicContact CG1-CE2 4.24Å; V327-F417 HydrophobicContact CG2-CD2 3.58Å; V327-F417 HydrophobicContact CG2-CE2 3.67Å
328W97.6Very high93.7Very high0 Ų021.1 Ų21.10%011%0.113CC..EExtended strand (participates in β ladder)trans-127.2131.4-171.2-139.3-80.6000110.4M188 M277 A289 W291 Y344 T350 I351 S352 I353M188-W328 HydrophobicContact CE-CH2 4.19Å; M188-W328 HydrophobicContact CE-CZ3 3.92Å; M277-W328 HydrophobicContact CE-CH2 3.43Å; M277-W328 VanDerWaalsContact CE-CH2 3.43Å; M277-W328 HydrophobicContact CE-CZ3 3.93Å; A289-W328 HydrophobicContact CB-CD2 3.61Å; A289-W328 HydrophobicContact CB-CE3 3.59Å; A289-W328 HydrophobicContact CB-CG 4.34Å; A289-W328 HydrophobicContact CB-CH2 3.58Å; A289-W328 HydrophobicContact CB-CZ2 3.63Å; A289-W328 HydrophobicContact CB-CZ3 3.59Å; A289-W328 WeakPolarHBondContact O-CA 3.46Å; W291-W328 HydrophobicContact CD2-CZ2 4Å; W291-W328 AromaticContact CE2-CZ2 3.89Å; W291-W328 AromaticContact CE3-CZ2 3.88Å; W291-W328 HydrophobicContact CE3-CZ2 3.88Å; W291-W328 AromaticContact CH2-CH2 3.59Å; W291-W328 HydrophobicContact CH2-CH2 3.59Å; W291-W328 AromaticContact CH2-CZ2 3.6Å; W291-W328 HydrophobicContact CH2-CZ2 3.6Å; W291-W328 AromaticContact CZ2-CH2 3.56Å; W291-W328 HydrophobicContact CZ2-CH2 3.56Å; W291-W328 AromaticContact CZ2-CZ2 3.73Å; W291-W328 HydrophobicContact CZ2-CZ2 3.73Å; W291-W328 HydrophobicContact CZ3-CH2 4.15Å; W291-W328 AromaticContact CZ3-CZ2 3.67Å; W291-W328 HydrophobicContact CZ3-CZ2 3.67Å; W291-W328 PolarHBondContact O-NE1 2.85Å; W328-Y344 AromaticContact CE2-CG 3.81Å; W328-Y344 AromaticContact CH2-CD1 3.55Å; W328-Y344 HydrophobicContact CH2-CD1 3.55Å; W328-Y344 HydrophobicContact CH2-CE1 4.11Å; W328-Y344 HydrophobicContact CH2-CG 4.18Å; W328-Y344 AromaticContact CZ2-CD1 3.45Å; W328-Y344 HydrophobicContact CZ2-CD1 3.45Å; W328-Y344 VanDerWaalsContact CZ2-CD1 3.45Å; W328-Y344 HydrophobicContact CZ2-CD2 4.39Å; W328-Y344 HydrophobicContact CZ2-CE1 4.13Å; W328-Y344 AromaticContact CZ2-CG 3.62Å; W328-Y344 HydrophobicContact CZ2-CG 3.62Å; W328-Y344 HydrophobicContact CZ3-CD1 4.17Å; W328-T350 HydrophobicContact CE3-CG2 3.99Å; W328-I351 PolarHBondContact N-O 3.07Å; W328-S352 CarbonylContact O-C 3.48Å; W328-S352 WeakPolarHBondContact O-CA 3.38Å; W328-I353 PolarHBondContact O-N 2.92Å
329A95.4Very high93.6Very high0 Ų021.1 Ų21.10%011%0.113CC..EExtended strand (participates in β ladder)trans-59.9142.7168.200000110.1R109 A289 T406 A410R109-A329 VanDerWaalsContact NH1-C 3.34Å; R109-A329 PolarHBondContact NH1-O 3.03Å; A289-A329 PolarHBondContact O-N 3.13Å; A329-T406 WeakPolarHBondContact CB-O 3.3Å; A329-A410 HydrophobicContact CB-CB 4.17Å
330S92.2Very high93.5Very high0 Ų020.4 Ų20.40%011%0.11CC..  trans-78.7-26.9-175.358.30000114.8C339 S352 I353 N354S330-C339 VanDerWaalsContact O-CB 3.3Å; S330-C339 WeakPolarHBondContact O-CB 3.44Å; S330-S352 WeakPolarHBondContact CB-OG 3.33Å; S330-I353 PolarHBondContact N-O 2.91Å; S330-I353 PolarHBondContact OG-O 3.18Å; S330-N354 VanDerWaalsContact OG-CA 3.23Å; S330-N354 WeakPolarHBondContact OG-CA 3.33Å; S330-N354 VanDerWaalsContact OG-CB 3.26Å; S330-N354 WeakPolarHBondContact OG-CB 3.12Å; S330-N354 PolarHBondContact OG-OD1 2.86Å
331G88Confident93.5Very high0 Ų011.9 Ų11.90%07%0.073CC..  trans135.1145.9-174.400000114.1E367 T406G331-E367 VanDerWaalsContact C-OE1 3.22Å; G331-E367 WeakPolarHBondContact CA-OE1 3.26Å; G331-T406 WeakPolarHBondContact O-CG2 3.31Å
332D86.1Confident93.5Very high4 Ų49.9 Ų9.92%0.0215%0.051CC..SBendtrans-113.821.8177.9-69.3-11.5000112.9R109 G110 R112 D295 G334 Y365 E367 T406R109-D332 VanDerWaalsContact CB-OD2 3.31Å; R109-D332 WeakPolarHBondContact CB-OD2 3.4Å; G110-D332 PolarHBondContact N-OD2 2.87Å; R112-D332 PolarHBondContact NH1-O 3.16Å; R112-D332 PolarHBondContact NH2-O 3.39Å; D295-D332 PolarHBondContact OD2-N 2.97Å; D332-G334 VanDerWaalsContact C-N 3.3Å; D332-G334 PolarHBondContact O-N 3.43Å; D332-Y365 CarbonylContact C-O 3.53Å; D332-Y365 VanDerWaalsContact CA-O 3.22Å; D332-Y365 WeakPolarHBondContact CA-O 3.32Å; D332-Y365 HydrophobicContact CB-CD2 4.31Å; D332-Y365 WeakPolarHBondContact OD1-CD2 3.49Å; D332-E367 PolarHBondContact N-OE1 2.73Å; D332-T406 WeakPolarHBondContact OD1-CB 3.23Å; D332-T406 WeakPolarHBondContact OD1-CG2 3.33Å; D332-T406 PolarHBondContact OD1-N 3.16Å; D332-T406 PolarHBondContact OD1-OG1 3.16Å
333G83.5Confident93.4Very high8 Ų88.5 Ų8.58%0.0825%0.049CC..  trans-72.3-18.6-176.400000114.9Y365 E367G333-Y365 PolarHBondContact N-O 2.89Å; G333-E367 VanDerWaalsContact CA-OE1 3.32Å; G333-E367 WeakPolarHBondContact CA-OE1 3.43Å; G333-E367 PolarHBondContact N-OE1 3.21Å
334G85.7Confident93.4Very high4 Ų48.5 Ų8.54%0.0415%0.049CC..G310 helixtrans68.5-163.1-177.200000113.3D332 N336 D337 Y365 D366D332-G334 VanDerWaalsContact C-N 3.3Å; D332-G334 PolarHBondContact O-N 3.43Å; G334-N336 PolarHBondContact O-N 3.11Å; G334-D337 PolarHBondContact O-N 3.13Å; G334-Y365 VanDerWaalsContact CA-O 3.29Å; G334-Y365 WeakPolarHBondContact CA-O 3.49Å; G334-Y365 PolarHBondContact N-O 2.99Å; G334-D366 WeakPolarHBondContact CA-O 3.3Å
335E84.1Confident93.2Very high80 Ų808.5 Ų8.537%0.3745%0.049SC..G310 helixtrans-60.3-11.4-174.171.8174.2-172.400115.9Q449 R563E335-Q449 PolarHBondContact OE2-NE2 2.88Å; E335-Q449 PolarHBondContact OE2-OE1 3.22Å; E335-R563 PolarHBondContact O-NE 3.18Å; E335-R563 VanDerWaalsContact O-NE 3.08Å; E335-R563 PolarHBondContact O-NH2 3.34Å
336N89Confident93.1Very high51 Ų518.6 Ų8.627%0.2735%0.05SC..G310 helixtrans-100.93.8-179-66.5-63.1000112.8G334 R565 P566G334-N336 PolarHBondContact O-N 3.11Å; N336-R565 WeakPolarHBondContact O-CA 3.49Å; N336-P566 HydrophobicContact CB-CG 4.04Å; N336-P566 WeakPolarHBondContact OD1-CG 3.44Å
337D92.6Very high93Very high5 Ų58.9 Ų8.93%0.0275%0.052CC..  trans-126.2174.5176.6-144.7-10.3000111.6D295 D296 G297 G334 E367 R565D295-D337 WeakPolarHBondContact CA-OD2 3.36Å; D296-D337 PolarHBondContact N-OD2 2.88Å; G297-D337 VanDerWaalsContact CA-CG 3.45Å; G297-D337 WeakPolarHBondContact CA-OD1 3.45Å; G297-D337 WeakPolarHBondContact CA-OD2 3.37Å; G297-D337 PolarHBondContact N-OD2 3.13Å; G334-D337 PolarHBondContact O-N 3.13Å; D337-E367 HydrophobicContact CB-CG 4.14Å; D337-R565 IonicContact OD1-CZ 3.21Å; D337-R565 IonicContact OD1-NE 3.36Å; D337-R565 PolarHBondContact OD1-NE 3.16Å; D337-R565 IonicContact OD1-NH2 3.67Å; D337-R565 PolarHBondContact OD1-NH2 3.12Å; D337-R565 IonicContact OD2-NH2 2.7Å
338D94.5Very high92.9Very high2 Ų29 Ų91%0.0115%0.053CC..BIsolated β-bridgetrans-149.8123178.8-170.5-50.5000109.6N340 C341 L562 R563 R565D338-N340 PolarHBondContact O-N 2.89Å; D338-N340 WeakPolarHBondContact OD1-CB 3.32Å; D338-N340 PolarHBondContact OD1-N 3.32Å; D338-C341 VanDerWaalsContact O-CB 3.31Å; D338-C341 WeakPolarHBondContact O-CB 3.45Å; D338-C341 PolarHBondContact O-N 3.16Å; D338-L562 HydrophobicContact CB-CD1 4.06Å; D338-L562 WeakPolarHBondContact OD2-CA 3.38Å; D338-R563 WeakPolarHBondContact OD2-CB 3.38Å; D338-R563 PolarHBondContact OD2-N 2.85Å; D338-R565 HydrophobicContact CB-CG 4.37Å
339C95Very high92.8Very high0 Ų011.7 Ų11.70%06%0.063CC..G310 helixtrans-60-20.6-175.682.20000112S330 C341 D342 A345 E367 S368 C369 S371S330-C339 VanDerWaalsContact O-CB 3.3Å; S330-C339 WeakPolarHBondContact O-CB 3.44Å; C339-C341 PolarHBondContact O-N 3.19Å; C339-C341 VanDerWaalsContact O-N 3.11Å; C339-D342 WeakPolarHBondContact O-CA 3.45Å; C339-D342 WeakPolarHBondContact O-CB 3.31Å; C339-D342 PolarHBondContact O-N 3.44Å; C339-A345 HydrophobicContact CB-CB 4.38Å; C339-E367 WeakPolarHBondContact CA-OE2 3.42Å; C339-E367 HydrophobicContact CB-CB 4.41Å; C339-E367 PolarHBondContact N-OE2 3.44Å; C339-S368 PolarHBondContact N-O 2.85Å; C339-C369 HydrophobicContact CB-CB 3.65Å; C339-C369 WeakPolarHBondContact CB-SG 3.34Å; C339-C369 WeakPolarHBondContact SG-CA 3.26Å; C339-C369 WeakPolarHBondContact SG-CB 3.19Å; C339-C369 CovalentContact SG-SG 1.96Å; C339-C369 PolarHBondContact SG-SG 2.83Å; C339-S371 PolarHBondContact SG-OG 3.13Å
340N96.4Very high93Very high0 Ų011.9 Ų11.90%06%0.064CC..G310 helixtrans-70.7-8.1-177.9-138.8-27.3000110.6D338 A346 L561 W578 F580 M581D338-N340 PolarHBondContact O-N 2.89Å; D338-N340 WeakPolarHBondContact OD1-CB 3.32Å; D338-N340 PolarHBondContact OD1-N 3.32Å; N340-A346 WeakPolarHBondContact OD1-CB 3.46Å; N340-L561 VanDerWaalsContact CB-O 3.3Å; N340-L561 WeakPolarHBondContact CB-O 3.45Å; N340-L561 PolarHBondContact ND2-O 2.96Å; N340-W578 PolarHBondContact O-NE1 2.93Å; N340-F580 HydrophobicContact CB-CD1 4.07Å; N340-F580 WeakPolarHBondContact OD1-CA 3.24Å; N340-M581 PolarHBondContact ND2-O 2.81Å; N340-M581 PolarHBondContact OD1-N 3.33Å
341C96.9Very high93.3Very high3 Ų312.1 Ų12.12%0.027%0.065CC..G310 helixtrans-87.2-6.9167.7-64.70000113.7V300 D301 D338 C339 R565 W578V300-C341 WeakPolarHBondContact CA-O 3.17Å; V300-C341 HydrophobicContact CG2-CB 3.95Å; D301-C341 PolarHBondContact N-O 2.97Å; D338-C341 VanDerWaalsContact O-CB 3.31Å; D338-C341 WeakPolarHBondContact O-CB 3.45Å; D338-C341 PolarHBondContact O-N 3.16Å; C339-C341 PolarHBondContact O-N 3.19Å; C339-C341 VanDerWaalsContact O-N 3.11Å; C341-R565 PolarHBondContact SG-NH1 2.91Å; C341-W578 WeakPolarHBondContact O-CZ2 3.36Å
342D96.3Very high93.7Very high5 Ų512.2 Ų12.23%0.0277%0.066CC..BIsolated β-bridgetrans-98.4108.5168.5177.2-8.2000109.4R109 P293 C339 Y344 A345 A346R109-D342 IonicContact CZ-OD2 3.95Å; R109-D342 IonicContact NH1-OD2 2.69Å; R109-D342 IonicContact NH2-OD2 3.61Å; R109-D342 PolarHBondContact NH2-OD2 2.87Å; P293-D342 VanDerWaalsContact CD-OD1 3.3Å; P293-D342 WeakPolarHBondContact CD-OD1 3.48Å; P293-D342 WeakPolarHBondContact CD-OD2 3.43Å; P293-D342 HydrophobicContact CG-CB 4.22Å; C339-D342 WeakPolarHBondContact O-CA 3.45Å; C339-D342 WeakPolarHBondContact O-CB 3.31Å; C339-D342 PolarHBondContact O-N 3.44Å; D342-Y344 PolarHBondContact O-N 3.26Å; D342-Y344 WeakPolarHBondContact OD1-CA 3.43Å; D342-Y344 WeakPolarHBondContact OD1-CB 3.29Å; D342-Y344 VanDerWaalsContact OD1-CD2 3.27Å; D342-Y344 WeakPolarHBondContact OD1-CD2 3.36Å; D342-Y344 PolarHBondContact OD1-N 2.71Å; D342-A345 HydrophobicContact CB-CB 4.14Å; D342-A345 PolarHBondContact O-N 2.93Å; D342-A345 PolarHBondContact OD1-N 3.09Å; D342-A346 WeakPolarHBondContact O-CB 3.42Å; D342-A346 PolarHBondContact O-N 3.26Å
343G96.3Very high94.2Very high13 Ų1312 Ų1213%0.1347%0.065CC..THydrogen-bonded Turntrans-66.8-13-179.600000115.4D301 P303 S347D301-G343 PolarHBondContact O-N 3.03Å; P303-G343 VanDerWaalsContact CD-C 3.42Å; G343-S347 WeakPolarHBondContact O-CB 3.44Å
344Y97Very high94.7Very high0 Ų011.6 Ų11.60%06%0.061CC..THydrogen-bonded Turntrans-83.4-48.6172.1-56.6-92.6000110.6R106 E273 M277 W291 P293 P303 T307 W328 D342 A346 S347 T350R106-Y344 PolarHBondContact NH2-OH 3.08Å; E273-Y344 PolarHBondContact OE1-OH 2.79Å; E273-Y344 VanDerWaalsContact OE1-OH 3.04Å; E273-Y344 PolarHBondContact OE2-OH 2.8Å; M277-Y344 HydrophobicContact CE-CD1 4.34Å; M277-Y344 HydrophobicContact CE-CE1 3.93Å; W291-Y344 HydrophobicContact CH2-CE1 4.23Å; W291-Y344 HydrophobicContact CZ3-CE1 4.23Å; W291-Y344 HydrophobicContact CZ3-CE2 4.38Å; P293-Y344 HydrophobicContact CG-CD2 4.45Å; P303-Y344 HydrophobicContact CB-CD1 4.2Å; P303-Y344 HydrophobicContact CB-CE1 3.72Å; P303-Y344 HydrophobicContact CG-CD1 4.28Å; P303-Y344 HydrophobicContact CG-CE1 4.25Å; T307-Y344 HydrophobicContact CG2-CE1 3.89Å; W328-Y344 AromaticContact CE2-CG 3.81Å; W328-Y344 AromaticContact CH2-CD1 3.55Å; W328-Y344 HydrophobicContact CH2-CD1 3.55Å; W328-Y344 HydrophobicContact CH2-CE1 4.11Å; W328-Y344 HydrophobicContact CH2-CG 4.18Å; W328-Y344 AromaticContact CZ2-CD1 3.45Å; W328-Y344 HydrophobicContact CZ2-CD1 3.45Å; W328-Y344 VanDerWaalsContact CZ2-CD1 3.45Å; W328-Y344 HydrophobicContact CZ2-CD2 4.39Å; W328-Y344 HydrophobicContact CZ2-CE1 4.13Å; W328-Y344 AromaticContact CZ2-CG 3.62Å; W328-Y344 HydrophobicContact CZ2-CG 3.62Å; W328-Y344 HydrophobicContact CZ3-CD1 4.17Å; D342-Y344 PolarHBondContact O-N 3.26Å; D342-Y344 WeakPolarHBondContact OD1-CA 3.43Å; D342-Y344 WeakPolarHBondContact OD1-CB 3.29Å; D342-Y344 VanDerWaalsContact OD1-CD2 3.27Å; D342-Y344 WeakPolarHBondContact OD1-CD2 3.36Å; D342-Y344 PolarHBondContact OD1-N 2.71Å; Y344-A346 VanDerWaalsContact C-N 3.3Å; Y344-A346 PolarHBondContact O-N 2.93Å; Y344-S347 VanDerWaalsContact O-CB 3.29Å; Y344-S347 WeakPolarHBondContact O-CB 3.31Å; Y344-S347 PolarHBondContact O-N 2.85Å; Y344-T350 WeakPolarHBondContact O-CG2 3.35Å; Y344-T350 PolarHBondContact O-OG1 2.9Å
345A95.4Very high95Very high1 Ų111.4 Ų11.41%0.0086%0.059CC..THydrogen-bonded Turntrans-68.9-28.1176.400000112.6C339 D342 S347 S352 S371C339-A345 HydrophobicContact CB-CB 4.38Å; D342-A345 HydrophobicContact CB-CB 4.14Å; D342-A345 PolarHBondContact O-N 2.93Å; D342-A345 PolarHBondContact OD1-N 3.09Å; A345-S347 VanDerWaalsContact C-N 3.33Å; A345-S352 WeakPolarHBondContact O-CB 3.23Å; A345-S371 WeakPolarHBondContact O-CB 3.42Å; A345-S371 PolarHBondContact O-OG 2.86Å
346A95.9Very high95.2Very high3 Ų37.6 Ų7.63%0.0254%0.041CC..THydrogen-bonded Turntrans-90.612176.300000114.3N340 D342 Y344 M581N340-A346 WeakPolarHBondContact OD1-CB 3.46Å; D342-A346 WeakPolarHBondContact O-CB 3.42Å; D342-A346 PolarHBondContact O-N 3.26Å; Y344-A346 VanDerWaalsContact C-N 3.3Å; Y344-A346 PolarHBondContact O-N 2.93Å; A346-M581 VanDerWaalsContact O-CB 3.25Å; A346-M581 WeakPolarHBondContact O-CB 3.16Å
347S96.6Very high95.2Very high8 Ų85.3 Ų5.36%0.0563%0.029CC..  trans-87.4134.7-179.9175.80000111.3G343 Y344 A345 W349 T350G343-S347 WeakPolarHBondContact O-CB 3.44Å; Y344-S347 VanDerWaalsContact O-CB 3.29Å; Y344-S347 WeakPolarHBondContact O-CB 3.31Å; Y344-S347 PolarHBondContact O-N 2.85Å; A345-S347 VanDerWaalsContact C-N 3.33Å; S347-W349 PolarHBondContact O-N 3.41Å; S347-W349 VanDerWaalsContact OG-CE3 3.27Å; S347-W349 PolarHBondContact OG-N 3.4Å; S347-W349 VanDerWaalsContact OG-N 3.13Å; S347-T350 PolarHBondContact O-N 2.82Å; S347-T350 PolarHBondContact O-OG1 3.21Å; S347-T350 VanDerWaalsContact O-OG1 3.13Å
348M96Very high94.9Very high3 Ų35.1 Ų5.12%0.0153%0.028CC..THydrogen-bonded Turntrans-65.2-19.5171.372.1-17963.600113.1T350 W429 Q433 H532 Q534 M581 H621M348-T350 VanDerWaalsContact C-N 3.35Å; M348-W429 WeakPolarHBondContact O-CZ3 3.43Å; M348-Q433 PolarHBondContact O-NE2 3.06Å; M348-H532 HydrophobicContact CB-CB 4.15Å; M348-Q534 HydrophobicContact CE-CG 3.97Å; M348-M581 HydrophobicContact CB-SD 4.32Å; M348-H621 WeakPolarHBondContact CE-CE1 3.02Å; M348-H621 VanDerWaalsContact CE-NE2 3.26Å; M348-H621 WeakPolarHBondContact CE-NE2 3.3Å
349W97.1Very high94.4Very high55 Ų555.5 Ų5.521%0.2083%0.03CC..THydrogen-bonded Turntrans-87.5-6.6-177.4-57.5-59000113.1M308 V312 V315 S347M308-W349 HydrophobicContact CE-CD2 4.48Å; M308-W349 HydrophobicContact CE-CE3 3.41Å; M308-W349 VanDerWaalsContact CE-CE3 3.41Å; M308-W349 HydrophobicContact CE-CH2 3.6Å; M308-W349 HydrophobicContact CE-CZ3 2.93Å; M308-W349 HydrophobicContact SD-CZ3 4.22Å; V312-W349 HydrophobicContact CG2-CD2 4.03Å; V312-W349 HydrophobicContact CG2-CE3 4.34Å; V312-W349 HydrophobicContact CG2-CH2 3.98Å; V312-W349 HydrophobicContact CG2-CZ2 3.6Å; V312-W349 HydrophobicContact CG2-CZ3 4.39Å; V315-W349 HydrophobicContact CG1-CB 3.97Å; V315-W349 HydrophobicContact CG2-CG 4.25Å; S347-W349 PolarHBondContact O-N 3.41Å; S347-W349 VanDerWaalsContact OG-CE3 3.27Å; S347-W349 PolarHBondContact OG-N 3.4Å; S347-W349 VanDerWaalsContact OG-N 3.13Å
350T98Very high93.8Very high5 Ų55.5 Ų5.53%0.0313%0.03CC..SBendtrans-113161.4175.6650000109.9L311 Y326 W328 Y344 S347 M348L311-T350 HydrophobicContact CD2-CG2 4.39Å; Y326-T350 CarbonylContact O-C 3.48Å; Y326-T350 VanDerWaalsContact O-CA 3.31Å; Y326-T350 WeakPolarHBondContact O-CA 3.37Å; W328-T350 HydrophobicContact CE3-CG2 3.99Å; Y344-T350 WeakPolarHBondContact O-CG2 3.35Å; Y344-T350 PolarHBondContact O-OG1 2.9Å; S347-T350 PolarHBondContact O-N 2.82Å; S347-T350 PolarHBondContact O-OG1 3.21Å; S347-T350 VanDerWaalsContact O-OG1 3.13Å; M348-T350 VanDerWaalsContact C-N 3.35Å
351I98.5Very high93.1Very high4 Ų46.6 Ų6.62%0.0214%0.035CC..EExtended strand (participates in β ladder)trans-107.899.3172.2-53.7-177.3000106.2Y326 W328 I353 L373 F417 V432 Q433Y326-I351 PolarHBondContact O-N 3.24Å; W328-I351 PolarHBondContact N-O 3.07Å; I351-I353 HydrophobicContact CG2-CD1 3.84Å; I351-I353 HydrophobicContact CG2-CG1 4.3Å; I351-L373 HydrophobicContact CG2-CB 4.4Å; I351-L373 HydrophobicContact CG2-CD2 4Å; I351-F417 HydrophobicContact CB-CE2 4.44Å; I351-F417 HydrophobicContact CD1-CD2 4.43Å; I351-F417 HydrophobicContact CD1-CE2 3.89Å; I351-F417 HydrophobicContact CD1-CZ 4.22Å; I351-F417 HydrophobicContact CG2-CE2 4.03Å; I351-F417 HydrophobicContact CG2-CZ 3.95Å; I351-V432 HydrophobicContact CD1-CG1 3.95Å; I351-Q433 HydrophobicContact CD1-CG 4.01Å; I351-Q433 HydrophobicContact CG1-CG 3.91Å
352S97.2Very high92.1Very high2 Ų27.2 Ų7.21%0.0144%0.039CC..EExtended strand (participates in β ladder)trans-75.8122.1177.2-179.40000110.5W328 S330 A345 L373W328-S352 CarbonylContact O-C 3.48Å; W328-S352 WeakPolarHBondContact O-CA 3.38Å; S330-S352 WeakPolarHBondContact CB-OG 3.33Å; A345-S352 WeakPolarHBondContact O-CB 3.23Å; S352-L373 PolarHBondContact O-N 3.41Å
353I97.3Very high90.6Very high0 Ų07.1 Ų7.10%04%0.039CC..EExtended strand (participates in β ladder)trans-117.7122.4-177.8-58-64.6000109.3V327 W328 S330 I351 A374 T376 A409 A413 F417V327-I353 HydrophobicContact CG1-CG1 3.81Å; W328-I353 PolarHBondContact O-N 2.92Å; S330-I353 PolarHBondContact N-O 2.91Å; S330-I353 PolarHBondContact OG-O 3.18Å; I351-I353 HydrophobicContact CG2-CD1 3.84Å; I351-I353 HydrophobicContact CG2-CG1 4.3Å; I353-A374 WeakPolarHBondContact CA-O 3.48Å; I353-A374 HydrophobicContact CD1-CB 4.21Å; I353-T376 HydrophobicContact CG2-CG2 4.18Å; I353-A409 HydrophobicContact CG2-CB 3.97Å; I353-A413 HydrophobicContact CB-CB 4.36Å; I353-A413 HydrophobicContact CD1-CB 3.85Å; I353-A413 HydrophobicContact CG1-CB 3.63Å; I353-A413 HydrophobicContact CG2-CB 4.01Å; I353-F417 HydrophobicContact CD1-CZ 4.38Å
354N94.1Very high89.2Confident0 Ų09.8 Ų9.80%05%0.053CC..EExtended strand (participates in β ladder)trans-98.4177.1174.2-155.2-0.8000111.2S330 D366 E367 T372 A374 S375 T376 A409 L466S330-N354 VanDerWaalsContact OG-CA 3.23Å; S330-N354 WeakPolarHBondContact OG-CA 3.33Å; S330-N354 VanDerWaalsContact OG-CB 3.26Å; S330-N354 WeakPolarHBondContact OG-CB 3.12Å; S330-N354 PolarHBondContact OG-OD1 2.86Å; N354-D366 PolarHBondContact OD1-OD1 3.12Å; N354-D366 VanDerWaalsContact OD1-OD1 3.08Å; N354-E367 PolarHBondContact ND2-O 2.84Å; N354-T372 HydrophobicContact CB-CG2 3.67Å; N354-A374 PolarHBondContact N-O 3.02Å; N354-S375 CarbonylContact O-C 3.54Å; N354-S375 WeakPolarHBondContact O-CA 3.4Å; N354-S375 WeakPolarHBondContact O-CB 3.34Å; N354-T376 PolarHBondContact O-N 3Å; N354-A409 WeakPolarHBondContact O-CB 3.25Å; N354-L466 WeakPolarHBondContact CB-O 3.49Å; N354-L466 PolarHBondContact ND2-O 3.49Å
355S90.6Very high87.9Confident0 Ų09.9 Ų9.90%05%0.053CC..  trans-110.7161-174.691.50000113.8A363 Y365 D366 T376 S378S355-A363 WeakPolarHBondContact OG-CB 3.36Å; S355-Y365 WeakPolarHBondContact OG-CE2 3.44Å; S355-D366 VanDerWaalsContact O-OD2 3.04Å; S355-D366 PolarHBondContact OG-OD1 3.28Å; S355-T376 CarbonylContact C-O 3.29Å; S355-S378 VanDerWaalsContact CB-OG 3.22Å; S355-S378 WeakPolarHBondContact CB-OG 3.41Å; S355-S378 PolarHBondContact OG-OG 2.84Å
356V89.4Confident86.8Confident0 Ų010.2 Ų10.20%05%0.054CC..  trans-142.4146.2177.4-172.70000108.2H361 S375 T376 F377 S378 L445 F467 V471V356-H361 WeakPolarHBondContact CA-O 3.47Å; V356-H361 WeakPolarHBondContact CG1-O 3.43Å; V356-S375 VanDerWaalsContact CG2-CB 3.5Å; V356-T376 WeakPolarHBondContact CB-O 3.39Å; V356-T376 WeakPolarHBondContact CG2-O 3.34Å; V356-T376 PolarHBondContact N-O 2.64Å; V356-F377 HydrophobicContact CB-CD1 4.16Å; V356-F377 HydrophobicContact CB-CE1 4.41Å; V356-F377 HydrophobicContact CG1-CE1 4.46Å; V356-F377 WeakPolarHBondContact O-CA 3.42Å; V356-S378 PolarHBondContact O-N 3.25Å; V356-L445 HydrophobicContact CB-CD2 4.37Å; V356-L445 HydrophobicContact CG1-CD2 3.41Å; V356-L445 VanDerWaalsContact CG1-CD2 3.41Å; V356-L445 HydrophobicContact CG2-CD2 4.04Å; V356-F467 HydrophobicContact CG1-CE1 4.22Å; V356-F467 HydrophobicContact CG2-CD1 3.68Å; V356-F467 HydrophobicContact CG2-CE1 3.82Å; V356-V471 HydrophobicContact CB-CG2 4.25Å; V356-V471 HydrophobicContact CG2-CG2 3.64Å
357T87.8Confident86.2Confident3 Ų310.2 Ų10.22%0.0185%0.054CC..BIsolated β-bridgetrans-79.4162.6171.562.60000113.3D359 G360 H361 N379T357-D359 WeakPolarHBondContact CB-OD1 3.31Å; T357-D359 PolarHBondContact O-N 3.03Å; T357-D359 PolarHBondContact OG1-OD1 3.48Å; T357-G360 PolarHBondContact O-N 2.91Å; T357-H361 HydrophobicContact CG2-CB 4.45Å; T357-H361 PolarHBondContact N-O 2.97Å; T357-H361 WeakPolarHBondContact OG1-CA 3.37Å; T357-H361 VanDerWaalsContact OG1-CB 3.26Å; T357-H361 WeakPolarHBondContact OG1-CB 3.31Å; T357-H361 PolarHBondContact OG1-N 3.37Å; T357-H361 PolarHBondContact OG1-O 2.87Å; T357-N379 CarbonylContact C-O 3.54Å; T357-N379 WeakPolarHBondContact CA-O 3.32Å; T357-N379 VanDerWaalsContact CB-O 3.26Å; T357-N379 WeakPolarHBondContact CB-O 3.35Å
358N86.7Confident85.8Confident0 Ų09.9 Ų9.90%05%0.052CC..THydrogen-bonded Turntrans-60.5-9179.174.6-16.9000115.9W152 N156 A160 G162 V163 N379 G380 K381W152-N358 HydrophobicContact CD2-CB 3.52Å; W152-N358 HydrophobicContact CE3-CB 3.27Å; W152-N358 HydrophobicContact CG-CB 4.24Å; W152-N358 HydrophobicContact CH2-CB 3.8Å; W152-N358 HydrophobicContact CZ2-CB 4.05Å; W152-N358 HydrophobicContact CZ3-CB 3.4Å; W152-N358 VanDerWaalsContact CZ3-CB 3.4Å; N156-N358 PolarHBondContact ND2-O 3.32Å; A160-N358 PolarHBondContact O-ND2 3.32Å; G162-N358 CarbonylContact C-O 3.52Å; G162-N358 WeakPolarHBondContact CA-O 3.46Å; G162-N358 PolarHBondContact N-ND2 3.49Å; V163-N358 PolarHBondContact N-O 2.95Å; N358-N379 PolarHBondContact N-O 3.12Å; N358-G380 VanDerWaalsContact OD1-CA 3.22Å; N358-G380 WeakPolarHBondContact OD1-CA 3.23Å; N358-K381 PolarHBondContact OD1-N 2.92Å
359D83.4Confident85.5Confident11 Ų119.8 Ų9.86%0.0595%0.051CC..THydrogen-bonded Turntrans-1146.2176.266.9-23.9000114.3V163 T357 H361 K381V163-D359 HydrophobicContact CG2-CB 4.12Å; T357-D359 WeakPolarHBondContact CB-OD1 3.31Å; T357-D359 PolarHBondContact O-N 3.03Å; T357-D359 PolarHBondContact OG1-OD1 3.48Å; D359-H361 IonicContact OD1-CD2 2.76Å; D359-H361 PolarHBondContact OD1-CD2 3.01Å; D359-H361 IonicContact OD1-CG 2.72Å; D359-H361 IonicContact OD2-CD2 3.87Å; D359-H361 PolarHBondContact OD2-CD2 2.87Å; D359-H361 IonicContact OD2-NE2 3.62Å; D359-H361 PolarHBondContact OD2-NE2 2.82Å; D359-K381 WeakPolarHBondContact OD2-CD 3.42Å; D359-K381 VanDerWaalsContact OD2-CG 3.26Å; D359-K381 WeakPolarHBondContact OD2-CG 3.42Å
360G84.1Confident85.5Confident0 Ų07.2 Ų7.20%04%0.042CC..SBendtrans90.812.4172.700000114.9L166 T357 L445 Y446L166-G360 VanDerWaalsContact CD2-CA 3.48Å; T357-G360 PolarHBondContact O-N 2.91Å; G360-L445 WeakPolarHBondContact O-CA 3.38Å; G360-Y446 PolarHBondContact O-N 2.92Å
361H81.5Confident85.4Confident22 Ų227.2 Ų7.210%0.1024%0.042CC..BIsolated β-bridgetrans-82.7161.9170.5-62.7-68.7000112V356 T357 D359 Y446V356-H361 WeakPolarHBondContact CA-O 3.47Å; V356-H361 WeakPolarHBondContact CG1-O 3.43Å; T357-H361 HydrophobicContact CG2-CB 4.45Å; T357-H361 PolarHBondContact N-O 2.97Å; T357-H361 WeakPolarHBondContact OG1-CA 3.37Å; T357-H361 VanDerWaalsContact OG1-CB 3.26Å; T357-H361 WeakPolarHBondContact OG1-CB 3.31Å; T357-H361 PolarHBondContact OG1-N 3.37Å; T357-H361 PolarHBondContact OG1-O 2.87Å; D359-H361 IonicContact OD1-CD2 2.76Å; D359-H361 PolarHBondContact OD1-CD2 3.01Å; D359-H361 IonicContact OD1-CG 2.72Å; D359-H361 IonicContact OD2-CD2 3.87Å; D359-H361 PolarHBondContact OD2-CD2 2.87Å; D359-H361 IonicContact OD2-NE2 3.62Å; D359-H361 PolarHBondContact OD2-NE2 2.82Å; H361-Y446 AromaticContact CE1-CE1 3.9Å; H361-Y446 AromaticContact CE1-CE2 3.2Å; H361-Y446 WeakPolarHBondContact CE1-CE2 3.1Å; H361-Y446 AromaticContact CE1-CZ 3Å; H361-Y446 PolarHBondContact CE1-OH 3.45Å; H361-Y446 AromaticContact ND1-CD2 3.95Å; H361-Y446 AromaticContact ND1-CE1 3.77Å; H361-Y446 AromaticContact ND1-CE2 3.29Å; H361-Y446 VanDerWaalsContact ND1-CE2 3.29Å; H361-Y446 WeakPolarHBondContact ND1-CE2 3.31Å; H361-Y446 AromaticContact ND1-CZ 3.23Å; H361-Y446 AromaticContact NE2-CZ 3.88Å; H361-Y446 PolarHBondContact NE2-OH 3.44Å
362T74.6Confident85.3Confident17 Ų177 Ų710%0.1044%0.041CC..PPolyproline II helixtrans-72.4142.8159.956.90000110.5D366 L466 F467T362-D366 WeakPolarHBondContact CA-OD2 3.42Å; T362-D366 WeakPolarHBondContact CB-OD2 3.33Å; T362-L466 HydrophobicContact CG2-CB 3.63Å; T362-L466 HydrophobicContact CG2-CD1 3.5Å; T362-L466 HydrophobicContact CG2-CG 4.06Å; T362-F467 HydrophobicContact CG2-CD1 4.4Å; T362-F467 HydrophobicContact CG2-CE1 3.5Å; T362-F467 HydrophobicContact CG2-CE2 3.79Å; T362-F467 HydrophobicContact CG2-CZ 3.15Å
363A66.2Low85.3Confident3 Ų37 Ų73%0.0254%0.041CC..PPolyproline II helixtrans-67.8150.7166.300000110.3S355 Y365 D366S355-A363 WeakPolarHBondContact OG-CB 3.36Å; A363-Y365 HydrophobicContact CB-CD1 4.03Å; A363-Y365 HydrophobicContact CB-CD2 3.93Å; A363-Y365 HydrophobicContact CB-CE1 3.6Å; A363-Y365 HydrophobicContact CB-CE2 3.44Å; A363-Y365 VanDerWaalsContact CB-CE2 3.44Å; A363-Y365 HydrophobicContact CB-CG 4.2Å; A363-Y365 PolarHBondContact O-N 2.78Å; A363-Y365 VanDerWaalsContact O-N 3.13Å; A363-D366 PolarHBondContact N-OD2 3.33Å; A363-D366 WeakPolarHBondContact O-CB 3.34Å; A363-D366 PolarHBondContact O-N 3.28Å; A363-D366 VanDerWaalsContact O-N 3.09Å
364V66.2Low85.3Confident69 Ų697 Ų742%0.4184%0.041SC..THydrogen-bonded Turntrans-64.1-21.2-177174.30000112.4L114L114-V364 HydrophobicContact CD2-CB 4.07Å; L114-V364 HydrophobicContact CD2-CG2 3.66Å
365Y68.7Low85.4Confident2 Ų27 Ų71%0.0084%0.041CC..THydrogen-bonded Turntrans-93.8-6.7179.351.1-103.6000113.6R112 D332 G333 G334 S355 A363 E367 S378 N379 G405R112-Y365 HydrophobicContact CB-CD1 4.16Å; D332-Y365 CarbonylContact C-O 3.53Å; D332-Y365 VanDerWaalsContact CA-O 3.22Å; D332-Y365 WeakPolarHBondContact CA-O 3.32Å; D332-Y365 HydrophobicContact CB-CD2 4.31Å; D332-Y365 WeakPolarHBondContact OD1-CD2 3.49Å; G333-Y365 PolarHBondContact N-O 2.89Å; G334-Y365 VanDerWaalsContact CA-O 3.29Å; G334-Y365 WeakPolarHBondContact CA-O 3.49Å; G334-Y365 PolarHBondContact N-O 2.99Å; S355-Y365 WeakPolarHBondContact OG-CE2 3.44Å; A363-Y365 HydrophobicContact CB-CD1 4.03Å; A363-Y365 HydrophobicContact CB-CD2 3.93Å; A363-Y365 HydrophobicContact CB-CE1 3.6Å; A363-Y365 HydrophobicContact CB-CE2 3.44Å; A363-Y365 VanDerWaalsContact CB-CE2 3.44Å; A363-Y365 HydrophobicContact CB-CG 4.2Å; A363-Y365 PolarHBondContact O-N 2.78Å; A363-Y365 VanDerWaalsContact O-N 3.13Å; Y365-E367 PolarHBondContact O-N 2.77Å; Y365-S378 WeakPolarHBondContact OH-CB 3.44Å; Y365-S378 PolarHBondContact OH-OG 2.92Å; Y365-N379 PolarHBondContact OH-OD1 2.89Å; Y365-G405 VanDerWaalsContact OH-CA 3.3Å; Y365-G405 WeakPolarHBondContact OH-CA 3.18Å; Y365-G405 PolarHBondContact OH-N 2.96Å; Y365-G405 VanDerWaalsContact OH-N 3.09Å
366D73.3Confident85.7Confident7 Ų77 Ų74%0.0374%0.041CC..PPolyproline II helixtrans-61.5133.1178.9-67-21.9000110.5G334 N354 S355 T362 A363 L466G334-D366 WeakPolarHBondContact CA-O 3.3Å; N354-D366 PolarHBondContact OD1-OD1 3.12Å; N354-D366 VanDerWaalsContact OD1-OD1 3.08Å; S355-D366 VanDerWaalsContact O-OD2 3.04Å; S355-D366 PolarHBondContact OG-OD1 3.28Å; T362-D366 WeakPolarHBondContact CA-OD2 3.42Å; T362-D366 WeakPolarHBondContact CB-OD2 3.33Å; A363-D366 PolarHBondContact N-OD2 3.33Å; A363-D366 WeakPolarHBondContact O-CB 3.34Å; A363-D366 PolarHBondContact O-N 3.28Å; A363-D366 VanDerWaalsContact O-N 3.09Å; D366-L466 HydrophobicContact CB-CD2 4.46Å
367E83.3Confident85.9Confident3 Ų37 Ų71%0.0144%0.041CC..PPolyproline II helixtrans-87.4142.3174.3-64-178.9-147.300110.8G331 D332 G333 D337 C339 N354 Y365 C369G331-E367 VanDerWaalsContact C-OE1 3.22Å; G331-E367 WeakPolarHBondContact CA-OE1 3.26Å; D332-E367 PolarHBondContact N-OE1 2.73Å; G333-E367 VanDerWaalsContact CA-OE1 3.32Å; G333-E367 WeakPolarHBondContact CA-OE1 3.43Å; G333-E367 PolarHBondContact N-OE1 3.21Å; D337-E367 HydrophobicContact CB-CG 4.14Å; C339-E367 WeakPolarHBondContact CA-OE2 3.42Å; C339-E367 HydrophobicContact CB-CB 4.41Å; C339-E367 PolarHBondContact N-OE2 3.44Å; N354-E367 PolarHBondContact ND2-O 2.84Å; Y365-E367 PolarHBondContact O-N 2.77Å; E367-C369 PolarHBondContact O-N 3.01Å
368S87.6Confident85.8Confident2 Ų26.9 Ų6.91%0.0144%0.04CC..BIsolated β-bridgetrans-66.6132.5166.4-1670000109C339 H452 H465C339-S368 PolarHBondContact N-O 2.85Å; S368-H452 PolarHBondContact OG-CE1 2.9Å; S368-H452 PolarHBondContact OG-NE2 2.97Å; S368-H452 VanDerWaalsContact OG-NE2 3.1Å; S368-H465 WeakPolarHBondContact OG-CB 3.42Å
369C90.2Very high85.6Confident0 Ų07.2 Ų7.20%04%0.042CC..  trans-150.4112.6-166.1-170.80000112.2C339 E367 S371 T372 H465C339-C369 HydrophobicContact CB-CB 3.65Å; C339-C369 WeakPolarHBondContact CB-SG 3.34Å; C339-C369 WeakPolarHBondContact SG-CA 3.26Å; C339-C369 WeakPolarHBondContact SG-CB 3.19Å; C339-C369 CovalentContact SG-SG 1.96Å; C339-C369 PolarHBondContact SG-SG 2.83Å; E367-C369 PolarHBondContact O-N 3.01Å; C369-S371 PolarHBondContact O-N 2.88Å; C369-S371 PolarHBondContact SG-OG 3.25Å; C369-T372 WeakPolarHBondContact CB-OG1 3.17Å; C369-T372 PolarHBondContact SG-N 3.3Å; C369-T372 PolarHBondContact SG-OG1 3.18Å; C369-H465 PolarHBondContact N-O 3.26Å; C369-H465 VanDerWaalsContact O-O 3.09Å
370A96.3Very high84.9Confident1 Ų16.8 Ų6.81%0.0084%0.04CC..SBendtrans-71-15.9174.900000113.1M560 L561 M581 T582 T583A370-M560 WeakPolarHBondContact CB-O 3.36Å; A370-L561 HydrophobicContact CB-CD2 4.28Å; A370-M581 WeakPolarHBondContact CB-O 3.21Å; A370-T582 WeakPolarHBondContact O-CA 3.4Å; A370-T582 PolarHBondContact O-OG1 2.96Å; A370-T582 VanDerWaalsContact O-OG1 3.12Å; A370-T583 PolarHBondContact O-N 3.15Å; A370-T583 VanDerWaalsContact O-N 3.08Å
371S96.3Very high83.9Confident5 Ų510 Ų104%0.0355%0.054CC..SBendtrans-98.5-15.1-176.5660000115.2C339 A345 C369 L373C339-S371 PolarHBondContact SG-OG 3.13Å; A345-S371 WeakPolarHBondContact O-CB 3.42Å; A345-S371 PolarHBondContact O-OG 2.86Å; C369-S371 PolarHBondContact O-N 2.88Å; C369-S371 PolarHBondContact SG-OG 3.25Å; S371-L373 PolarHBondContact O-N 3.25Å
372T96.3Very high82.9Confident0 Ų010.2 Ų10.20%06%0.058CC..  trans-57126.1176.1-70.30000109.9N354 C369 A374 G468 T583N354-T372 HydrophobicContact CB-CG2 3.67Å; C369-T372 WeakPolarHBondContact CB-OG1 3.17Å; C369-T372 PolarHBondContact SG-N 3.3Å; C369-T372 PolarHBondContact SG-OG1 3.18Å; T372-A374 VanDerWaalsContact CG2-O 3.23Å; T372-A374 WeakPolarHBondContact CG2-O 3.36Å; T372-G468 WeakPolarHBondContact O-CA 3.38Å; T372-T583 PolarHBondContact O-OG1 2.98Å
373L98Very high82Confident3 Ų312 Ų122%0.0167%0.07CC..  trans-89.8-39.5180-162.469.4000111.3I351 S352 S371 Q433 T436 V437 F469 T583 W586I351-L373 HydrophobicContact CG2-CB 4.4Å; I351-L373 HydrophobicContact CG2-CD2 4Å; S352-L373 PolarHBondContact O-N 3.41Å; S371-L373 PolarHBondContact O-N 3.25Å; L373-Q433 HydrophobicContact CD2-CB 3.83Å; L373-Q433 HydrophobicContact CD2-CG 3.97Å; L373-T436 HydrophobicContact CB-CG2 4.39Å; L373-T436 HydrophobicContact CD2-CG2 3.67Å; L373-T436 HydrophobicContact CG-CG2 3.82Å; L373-V437 HydrophobicContact CD1-CG2 3.53Å; L373-V437 HydrophobicContact CD2-CG2 4.44Å; L373-V437 HydrophobicContact CG-CG2 4.03Å; L373-F469 HydrophobicContact CD1-CD2 4.19Å; L373-F469 HydrophobicContact CD1-CE2 4.15Å; L373-F469 WeakPolarHBondContact O-CD2 3.23Å; L373-F469 PolarHBondContact O-N 2.82Å; L373-T583 HydrophobicContact CD1-CG2 3.93Å; L373-W586 HydrophobicContact CD1-CE3 4.16Å; L373-W586 HydrophobicContact CD1-CZ3 3.88Å
374A97.7Very high81.4Confident0 Ų019.3 Ų19.30%010%0.101CC..EExtended strand (participates in β ladder)trans-156.5177.4-179.800000110.3I353 N354 T372 T436 S440 G470 L472I353-A374 WeakPolarHBondContact CA-O 3.48Å; I353-A374 HydrophobicContact CD1-CB 4.21Å; N354-A374 PolarHBondContact N-O 3.02Å; T372-A374 VanDerWaalsContact CG2-O 3.23Å; T372-A374 WeakPolarHBondContact CG2-O 3.36Å; A374-T436 HydrophobicContact CB-CG2 3.45Å; A374-T436 VanDerWaalsContact CB-CG2 3.45Å; A374-S440 WeakPolarHBondContact CB-OG 3.45Å; A374-G470 WeakPolarHBondContact CA-O 3.43Å; A374-G470 WeakPolarHBondContact CB-O 3.1Å; A374-L472 HydrophobicContact CB-CD2 3.82Å; A374-L472 HydrophobicContact CB-CG 4.22Å
375S96Very high81.1Confident0 Ų019.3 Ų19.30%010%0.098CC..EExtended strand (participates in β ladder)trans-125.8165.1170.4-55.70000112.3N354 V356 L466 F467 G470 V471 L472N354-S375 CarbonylContact O-C 3.54Å; N354-S375 WeakPolarHBondContact O-CA 3.4Å; N354-S375 WeakPolarHBondContact O-CB 3.34Å; V356-S375 VanDerWaalsContact CG2-CB 3.5Å; S375-L466 PolarHBondContact OG-O 2.85Å; S375-F467 VanDerWaalsContact OG-CA 3.31Å; S375-F467 WeakPolarHBondContact OG-CA 3.39Å; S375-F467 PolarHBondContact OG-O 2.9Å; S375-G470 PolarHBondContact N-O 3Å; S375-V471 CarbonylContact O-C 3.56Å; S375-V471 WeakPolarHBondContact O-CA 3.32Å; S375-L472 PolarHBondContact O-N 3.06Å
376T95.7Very high80.4Confident0 Ų028.6 Ų28.60%013%0.133CC..  trans-136.9-152.6165.454.70000107.3L168 I353 N354 S355 V356 A409 E412 A413 L472L168-T376 HydrophobicContact CD2-CG2 3.76Å; I353-T376 HydrophobicContact CG2-CG2 4.18Å; N354-T376 PolarHBondContact O-N 3Å; S355-T376 CarbonylContact C-O 3.29Å; V356-T376 WeakPolarHBondContact CB-O 3.39Å; V356-T376 WeakPolarHBondContact CG2-O 3.34Å; V356-T376 PolarHBondContact N-O 2.64Å; T376-A409 WeakPolarHBondContact OG1-CA 3.11Å; T376-A409 WeakPolarHBondContact OG1-CB 3.34Å; T376-A409 PolarHBondContact OG1-O 3.45Å; T376-E412 WeakPolarHBondContact CB-OE2 3.47Å; T376-E412 HydrophobicContact CG2-CB 4.27Å; T376-A413 HydrophobicContact CG2-CB 3.93Å; T376-L472 HydrophobicContact CG2-CB 4.12Å; T376-L472 HydrophobicContact CG2-CD1 3.6Å; T376-L472 HydrophobicContact CG2-CG 3.9Å
377F93.2Very high79.9Confident0 Ų031.6 Ų31.60%015%0.149CC..  trans-110.1164.7-169.4-59.8-76.7000113.5W152 L166 D167 L168 V356 A409 E412 V471W152-F377 HydrophobicContact CH2-CB 3.65Å; W152-F377 HydrophobicContact CH2-CD1 4.35Å; W152-F377 HydrophobicContact CH2-CG 4.3Å; W152-F377 HydrophobicContact CZ3-CB 3.48Å; W152-F377 VanDerWaalsContact CZ3-CB 3.48Å; W152-F377 AromaticContact CZ3-CD1 3.59Å; W152-F377 HydrophobicContact CZ3-CD1 3.59Å; W152-F377 HydrophobicContact CZ3-CE1 4.46Å; W152-F377 AromaticContact CZ3-CG 3.64Å; W152-F377 HydrophobicContact CZ3-CG 3.64Å; L166-F377 HydrophobicContact CD1-CE1 4.36Å; L166-F377 HydrophobicContact CD1-CZ 4.28Å; L166-F377 HydrophobicContact CD2-CE1 4.37Å; L166-F377 HydrophobicContact CG-CE1 3.89Å; L166-F377 HydrophobicContact CG-CZ 4.05Å; D167-F377 VanDerWaalsContact C-CE2 3.5Å; L168-F377 HydrophobicContact CD2-CD2 3.99Å; L168-F377 HydrophobicContact CD2-CE2 3.94Å; L168-F377 HydrophobicContact CG-CD2 3.9Å; L168-F377 HydrophobicContact CG-CE2 3.91Å; V356-F377 HydrophobicContact CB-CD1 4.16Å; V356-F377 HydrophobicContact CB-CE1 4.41Å; V356-F377 HydrophobicContact CG1-CE1 4.46Å; V356-F377 WeakPolarHBondContact O-CA 3.42Å; F377-A409 WeakPolarHBondContact O-CA 3.2Å; F377-A409 PolarHBondContact O-N 2.76Å; F377-E412 WeakPolarHBondContact CB-OE2 3.25Å; F377-E412 PolarHBondContact N-OE2 3.2Å; F377-V471 HydrophobicContact CE1-CG2 4.47Å; F377-V471 HydrophobicContact CE2-CG1 3.68Å; F377-V471 HydrophobicContact CZ-CG1 3.65Å; F377-V471 HydrophobicContact CZ-CG2 4.34Å
378S87.3Confident79.5Confident0 Ų031.7 Ų31.70%015%0.151CC..  trans-154.2-40.4-179.359.70000115.7S355 V356 Y365 S404 G405S355-S378 VanDerWaalsContact CB-OG 3.22Å; S355-S378 WeakPolarHBondContact CB-OG 3.41Å; S355-S378 PolarHBondContact OG-OG 2.84Å; V356-S378 PolarHBondContact O-N 3.25Å; Y365-S378 WeakPolarHBondContact OH-CB 3.44Å; Y365-S378 PolarHBondContact OH-OG 2.92Å; S378-S404 VanDerWaalsContact O-CA 3.3Å; S378-S404 WeakPolarHBondContact O-CA 3.49Å; S378-S404 VanDerWaalsContact O-CB 3.27Å; S378-S404 WeakPolarHBondContact O-CB 3.26Å; S378-G405 WeakPolarHBondContact CB-O 3.48Å
379N82.3Confident79.4Confident7 Ų731.8 Ų31.84%0.03715%0.152CC..BIsolated β-bridgetrans-144.7157.5-178.2-75.8104.9000112.2L114 W152 T357 N358 Y365 A388 S404L114-N379 HydrophobicContact CD1-CB 4.29Å; W152-N379 WeakPolarHBondContact CH2-O 3.33Å; W152-N379 VanDerWaalsContact CZ2-C 3.49Å; T357-N379 CarbonylContact C-O 3.54Å; T357-N379 WeakPolarHBondContact CA-O 3.32Å; T357-N379 VanDerWaalsContact CB-O 3.26Å; T357-N379 WeakPolarHBondContact CB-O 3.35Å; N358-N379 PolarHBondContact N-O 3.12Å; Y365-N379 PolarHBondContact OH-OD1 2.89Å; N379-A388 CarbonylContact C-O 3.52Å; N379-S404 VanDerWaalsContact CG-CB 3.42Å; N379-S404 WeakPolarHBondContact ND2-CB 3.37Å; N379-S404 WeakPolarHBondContact OD1-CB 3.4Å
380G67.6Low79.5Confident2 Ų231.8 Ų31.82%0.02115%0.152CC..  trans-89.2159166.400000110.9L114 N358 S382 A388L114-G380 VanDerWaalsContact CD1-O 3.31Å; L114-G380 WeakPolarHBondContact CD1-O 3.41Å; N358-G380 VanDerWaalsContact OD1-CA 3.22Å; N358-G380 WeakPolarHBondContact OD1-CA 3.23Å; G380-S382 VanDerWaalsContact C-N 3.31Å; G380-S382 PolarHBondContact O-N 3.08Å; G380-A388 WeakPolarHBondContact CA-O 3.15Å; G380-A388 PolarHBondContact N-O 3.28Å
381K63.5Low79.3Confident68 Ų6831.8 Ų31.830%0.29615%0.152SC..SBendtrans-50.2-43.8-177.2-176.1-169.8-169.6172.50115.2D161 N358 D359D161-K381 HydrophobicContact CB-CD 4.46Å; N358-K381 PolarHBondContact OD1-N 2.92Å; D359-K381 WeakPolarHBondContact OD2-CD 3.42Å; D359-K381 VanDerWaalsContact OD2-CG 3.26Å; D359-K381 WeakPolarHBondContact OD2-CG 3.42Å
382S59.7Low79.3Confident26 Ų2631.6 Ų31.618%0.18215%0.151CC..  trans-103.4115.3-170.3-178.20000111.5G380 F384 L385 A388G380-S382 VanDerWaalsContact C-N 3.31Å; G380-S382 PolarHBondContact O-N 3.08Å; S382-F384 PolarHBondContact O-N 3.4Å; S382-F384 PolarHBondContact OG-N 3.37Å; S382-L385 PolarHBondContact O-N 2.93Å; S382-A388 WeakPolarHBondContact O-CB 3.27Å
383P56.9Low79.4Confident54 Ų5431.6 Ų31.635%0.35115%0.151SC..THydrogen-bonded Turntrans-65.8-18174.430.2-37.2000112.5L114L114-P383 WeakPolarHBondContact O-CG 3.09Å
384F53.8Low79.2Confident157 Ų15731.9 Ų31.969%0.68915%0.152SC*.THydrogen-bonded Turntrans-81.4-20.2179.3-60.6-73.3000113.1S382 R386S382-F384 PolarHBondContact O-N 3.4Å; S382-F384 PolarHBondContact OG-N 3.37Å; F384-R386 PolarHBondContact O-N 2.77Å
385L59.3Low79Confident68 Ų6831.9 Ų31.936%0.35615%0.152SC..SBendtrans-79.9113171.8-66.3176.9000107.8A160 S382 D387 A388A160-L385 HydrophobicContact CB-CD1 4.43Å; S382-L385 PolarHBondContact O-N 2.93Å; L385-D387 PolarHBondContact O-N 2.75Å; L385-A388 HydrophobicContact CB-CB 4.31Å; L385-A388 WeakPolarHBondContact O-CB 3.26Å; L385-A388 PolarHBondContact O-N 3.15Å; L385-A388 VanDerWaalsContact O-N 3.17Å
386R54.3Low78.8Confident198 Ų19836.2 Ų36.275%0.74717%0.169SC*.THydrogen-bonded Turntrans-56.7-21.4-180-71-178.9171.3-109.8-0.7112.9F384 H402F384-R386 PolarHBondContact O-N 2.77Å; R386-H402 PolarHBondContact O-CE1 2.75Å; R386-H402 PolarHBondContact O-ND1 2.82Å
387D63Low78.6Confident69 Ų6937.7 Ų37.737%0.36919%0.185SC..THydrogen-bonded Turntrans-105.920.7-173.6-56.3-6.9000112.7N150 L385 L401N150-D387 WeakPolarHBondContact ND2-CB 3.37Å; N150-D387 VanDerWaalsContact ND2-CG 3.33Å; N150-D387 PolarHBondContact ND2-OD2 2.8Å; L385-D387 PolarHBondContact O-N 2.75Å; D387-L401 HydrophobicContact CB-CD1 4.12Å; D387-L401 VanDerWaalsContact OD1-CD1 3.3Å; D387-L401 WeakPolarHBondContact OD1-CD1 3.17Å
388A75.6Confident78.7Confident5 Ų541.4 Ų41.44%0.04120%0.204CC..  trans-82.1-24.1-18000000113.1W152 N379 G380 S382 L385W152-A388 WeakPolarHBondContact CZ2-O 3.32Å; W152-A388 PolarHBondContact NE1-O 2.97Å; N379-A388 CarbonylContact C-O 3.52Å; G380-A388 WeakPolarHBondContact CA-O 3.15Å; G380-A388 PolarHBondContact N-O 3.28Å; S382-A388 WeakPolarHBondContact O-CB 3.27Å; L385-A388 HydrophobicContact CB-CB 4.31Å; L385-A388 WeakPolarHBondContact O-CB 3.26Å; L385-A388 PolarHBondContact O-N 3.15Å; L385-A388 VanDerWaalsContact O-N 3.17Å
389G84.6Confident79.1Confident5 Ų544 Ų445%0.05222%0.222CC..BIsolated β-bridgetrans-71.4177.517900000113W152 G391 L401W152-G389 PolarHBondContact NE1-O 3.1Å; G389-G391 PolarHBondContact O-N 3.35Å; G389-L401 CarbonylContact C-O 3.49Å; G389-L401 WeakPolarHBondContact CA-O 3.44Å; G389-L401 PolarHBondContact N-O 2.79Å; G389-L401 VanDerWaalsContact N-O 3.1Å
390V91.4Very high79.6Confident0 Ų044.3 Ų44.30%022%0.224CC..EExtended strand (participates in β ladder)trans-71.6124.5169.4169.60000109W152 Y153 E237 H403 A408W152-V390 HydrophobicContact CZ2-CG2 4.4Å; Y153-V390 HydrophobicContact CD1-CG1 4.14Å; Y153-V390 HydrophobicContact CD1-CG2 4.26Å; Y153-V390 HydrophobicContact CE1-CB 4.4Å; Y153-V390 HydrophobicContact CE1-CG1 3.64Å; E237-V390 HydrophobicContact CG-CG1 3.84Å; E237-V390 WeakPolarHBondContact OE2-CG1 3.32Å; V390-H403 HydrophobicContact CB-CB 4.31Å; V390-H403 PolarHBondContact N-O 2.9Å; V390-H403 PolarHBondContact O-N 2.96Å; V390-A408 HydrophobicContact CB-CB 4.22Å; V390-A408 HydrophobicContact CG1-CB 4.49Å; V390-A408 HydrophobicContact CG2-CB 3.89Å
391G93.4Very high80.7Confident0 Ų045.3 Ų45.30%023%0.229CC..EExtended strand (participates in β ladder)trans-77.4125.817300000111Y153 G389 T400Y153-G391 PolarHBondContact OH-O 3.08Å; G389-G391 PolarHBondContact O-N 3.35Å; G391-T400 VanDerWaalsContact CA-O 3.31Å; G391-T400 WeakPolarHBondContact CA-O 3.48Å
392T96.5Very high81.8Confident2 Ų247.2 Ų47.21%0.01224%0.238CC..EExtended strand (participates in β ladder)trans-161.7-175.7178.9-1740000110.6R233 G236 E237 T400 H403R233-T392 HydrophobicContact CB-CG2 3.73Å; R233-T392 HydrophobicContact CG-CG2 4.02Å; R233-T392 PolarHBondContact O-OG1 2.97Å; G236-T392 WeakPolarHBondContact CA-OG1 3.48Å; E237-T392 HydrophobicContact CG-CG2 4.27Å; E237-T392 PolarHBondContact N-OG1 3.21Å; T392-T400 HydrophobicContact CG2-CG2 3.72Å; T392-T400 PolarHBondContact N-O 3.44Å; T392-T400 PolarHBondContact O-N 2.71Å; T392-H403 HydrophobicContact CG2-CB 3.76Å
393I96.8Very high83.1Confident0 Ų046.1 Ų46.10%023%0.231CC..EExtended strand (participates in β ladder)trans-78.6163.517673.4179000111.5H196 D198 I199 T232 R233 A240 C247H196-I393 HydrophobicContact CB-CD1 4.4Å; D198-I393 HydrophobicContact CB-CG2 3.8Å; D198-I393 WeakPolarHBondContact OD2-CG2 3.42Å; I199-I393 HydrophobicContact CB-CD1 3.91Å; I199-I393 HydrophobicContact CD1-CD1 3.75Å; I199-I393 HydrophobicContact CG1-CD1 4.4Å; I199-I393 HydrophobicContact CG2-CD1 4.1Å; T232-I393 HydrophobicContact CG2-CD1 3.98Å; T232-I393 HydrophobicContact CG2-CG1 3.93Å; T232-I393 WeakPolarHBondContact O-CD1 3.35Å; T232-I393 VanDerWaalsContact O-CG1 3.22Å; T232-I393 WeakPolarHBondContact O-CG1 3.32Å; R233-I393 WeakPolarHBondContact CA-O 3.49Å; R233-I393 WeakPolarHBondContact CG-O 3.47Å; A240-I393 HydrophobicContact CB-CG2 4.26Å; C247-I393 HydrophobicContact CB-CG2 4.16Å
394D94.8Very high84.5Confident8 Ų843.6 Ų43.64%0.04321%0.214CC..  trans-144.2177.3177.8-146.6-30.2000110.8H196 W226 S229 R233 N398 T400H196-D394 PolarHBondContact CD2-O 3.12Å; W226-D394 HydrophobicContact CZ3-CB 4.22Å; W226-D394 WeakPolarHBondContact CZ3-OD1 3.39Å; S229-D394 VanDerWaalsContact CB-OD1 3.29Å; S229-D394 WeakPolarHBondContact CB-OD1 3.31Å; R233-D394 IonicContact CZ-OD1 3.18Å; R233-D394 IonicContact CZ-OD2 2.65Å; R233-D394 VanDerWaalsContact NE-CG 3.34Å; R233-D394 IonicContact NE-OD1 2.76Å; R233-D394 PolarHBondContact NE-OD1 3.06Å; R233-D394 IonicContact NE-OD2 3.86Å; R233-D394 PolarHBondContact NE-OD2 3.21Å; R233-D394 IonicContact NH2-OD1 3.14Å; R233-D394 IonicContact NH2-OD2 2.65Å; R233-D394 PolarHBondContact NH2-OD2 2.94Å; D394-N398 WeakPolarHBondContact CA-O 3.43Å; D394-N398 HydrophobicContact CB-CB 4.32Å; D394-N398 PolarHBondContact N-O 2.85Å; D394-T400 HydrophobicContact CB-CG2 4.31Å; D394-T400 WeakPolarHBondContact OD2-CB 3.47Å
395L93.5Very high85.8Confident0 Ų036.1 Ų36.10%018%0.181CC..G310 helixtrans-61.5158.6178.9-57.8-178.3000112.6D193 P220 Y222 W226 T232 G397 N398D193-L395 HydrophobicContact CB-CD2 4.1Å; P220-L395 HydrophobicContact CB-CD2 4.1Å; P220-L395 HydrophobicContact CG-CD2 3.54Å; Y222-L395 HydrophobicContact CD1-CD1 4.28Å; Y222-L395 HydrophobicContact CE1-CB 4.23Å; Y222-L395 HydrophobicContact CE1-CD1 4.37Å; Y222-L395 HydrophobicContact CE1-CD2 4.12Å; Y222-L395 HydrophobicContact CE1-CG 4.48Å; W226-L395 HydrophobicContact CE3-CB 4.02Å; W226-L395 HydrophobicContact CE3-CD1 4.37Å; W226-L395 HydrophobicContact CE3-CG 4.38Å; W226-L395 HydrophobicContact CZ3-CB 3.86Å; T232-L395 HydrophobicContact CG2-CD2 4.25Å; T232-L395 WeakPolarHBondContact OG1-CD2 3.35Å; L395-G397 VanDerWaalsContact C-N 3.29Å; L395-G397 PolarHBondContact O-N 2.93Å; L395-N398 WeakPolarHBondContact O-CB 3.48Å; L395-N398 PolarHBondContact O-N 3.37Å; L395-N398 PolarHBondContact O-ND2 2.67Å
396Y91Very high86.8Confident92 Ų9232.9 Ų32.936%0.36117%0.165SC..G310 helixtrans65.225.4174.8-45.5-85.6000114.5D193 Y222 W226 N398D193-Y396 PolarHBondContact OD2-N 3.01Å; Y222-Y396 WeakPolarHBondContact CB-OH 3.46Å; Y222-Y396 HydrophobicContact CD1-CE1 4.2Å; Y222-Y396 AromaticContact CD2-CD1 3.78Å; Y222-Y396 HydrophobicContact CD2-CD1 3.78Å; Y222-Y396 AromaticContact CD2-CE1 3.14Å; Y222-Y396 HydrophobicContact CD2-CE1 3.14Å; Y222-Y396 AromaticContact CD2-CZ 3.84Å; Y222-Y396 HydrophobicContact CE1-CD1 4.47Å; Y222-Y396 HydrophobicContact CE1-CE1 4.3Å; Y222-Y396 AromaticContact CE2-CD1 3.33Å; Y222-Y396 HydrophobicContact CE2-CD1 3.33Å; Y222-Y396 AromaticContact CE2-CE1 3.25Å; Y222-Y396 HydrophobicContact CE2-CE1 3.25Å; Y222-Y396 HydrophobicContact CE2-CG 4.31Å; Y222-Y396 HydrophobicContact CG-CD1 4.46Å; Y222-Y396 AromaticContact CG-CE1 3.61Å; Y222-Y396 HydrophobicContact CG-CE1 3.61Å; Y222-Y396 AromaticContact CG-CZ 3.79Å; Y222-Y396 AromaticContact CZ-CD1 3.7Å; Y222-Y396 AromaticContact CZ-CE1 3.83Å; Y222-Y396 PolarHBondContact OH-N 2.69Å; W226-Y396 HydrophobicContact CD2-CE2 4.15Å; W226-Y396 AromaticContact CE2-CE2 3.85Å; W226-Y396 HydrophobicContact CE3-CD2 4.42Å; W226-Y396 HydrophobicContact CE3-CE2 4.34Å; W226-Y396 AromaticContact CH2-CD2 3.56Å; W226-Y396 HydrophobicContact CH2-CD2 3.56Å; W226-Y396 HydrophobicContact CH2-CE2 4.06Å; W226-Y396 AromaticContact CZ2-CD2 3.67Å; W226-Y396 HydrophobicContact CZ2-CD2 3.67Å; W226-Y396 AromaticContact CZ2-CE2 3.81Å; W226-Y396 HydrophobicContact CZ2-CE2 3.81Å; W226-Y396 AromaticContact CZ3-CD2 3.93Å; W226-Y396 HydrophobicContact CZ3-CD2 3.93Å; W226-Y396 HydrophobicContact CZ3-CE2 4.29Å; Y396-N398 VanDerWaalsContact C-N 3.26Å; Y396-N398 PolarHBondContact O-N 3.09Å
397G92.6Very high88.4Confident31 Ų3123.5 Ų23.532%0.3213%0.129SC..G310 helixtrans74.815.4-176.800000114H196 L395H196-G397 WeakPolarHBondContact CD2-CA 3.18Å; H196-G397 VanDerWaalsContact NE2-C 3.27Å; H196-G397 WeakPolarHBondContact NE2-CA 3.29Å; L395-G397 VanDerWaalsContact C-N 3.29Å; L395-G397 PolarHBondContact O-N 2.93Å
398N95.6Very high89.7Confident77 Ų7720.2 Ų20.241%0.41211%0.111SC..  trans-91.1168.6179.8-71.2-56.3000111.9H196 W226 D394 L395 Y396H196-N398 PolarHBondContact NE2-O 3.13Å; W226-N398 HydrophobicContact CH2-CB 4.41Å; D394-N398 WeakPolarHBondContact CA-O 3.43Å; D394-N398 HydrophobicContact CB-CB 4.32Å; D394-N398 PolarHBondContact N-O 2.85Å; L395-N398 WeakPolarHBondContact O-CB 3.48Å; L395-N398 PolarHBondContact O-N 3.37Å; L395-N398 PolarHBondContact O-ND2 2.67Å; Y396-N398 VanDerWaalsContact C-N 3.26Å; Y396-N398 PolarHBondContact O-N 3.09Å
399C95.5Very high90.6Very high56 Ų5620 Ų2038%0.37811%0.109SC..EExtended strand (participates in β ladder)trans-117.8159.5172.4-31.60000109.9L147 C247L147-C399 HydrophobicContact CD1-CB 3.58Å; L147-C399 HydrophobicContact CG-CB 4.31Å; C247-C399 WeakPolarHBondContact CA-SG 3.22Å; C247-C399 HydrophobicContact CB-CB 3.67Å; C247-C399 WeakPolarHBondContact CB-SG 3.32Å; C247-C399 WeakPolarHBondContact SG-CB 3.29Å; C247-C399 CovalentContact SG-SG 2.02Å; C247-C399 PolarHBondContact SG-SG 3.41Å
400T92.5Very high91.2Very high12 Ų1219.7 Ų19.77%0.07411%0.107CC..EExtended strand (participates in β ladder)trans-135147.7176.6-172.60000111.3R233 G391 T392 D394 H402 H403R233-T400 HydrophobicContact CG-CG2 3.99Å; G391-T400 VanDerWaalsContact CA-O 3.31Å; G391-T400 WeakPolarHBondContact CA-O 3.48Å; T392-T400 HydrophobicContact CG2-CG2 3.72Å; T392-T400 PolarHBondContact N-O 3.44Å; T392-T400 PolarHBondContact O-N 2.71Å; D394-T400 HydrophobicContact CB-CG2 4.31Å; D394-T400 WeakPolarHBondContact OD2-CB 3.47Å; T400-H402 PolarHBondContact OG1-N 3.33Å; T400-H403 HydrophobicContact CG2-CB 4.36Å
401L90.4Very high91.6Very high24 Ų2419.7 Ų19.713%0.12611%0.107CC..EExtended strand (participates in β ladder)trans-11418.3170-67179.7000111.2L147 N150 D387 G389L147-L401 HydrophobicContact CB-CD2 4.48Å; L147-L401 HydrophobicContact CD1-CD2 4.01Å; L147-L401 HydrophobicContact CD2-CD1 4.48Å; L147-L401 HydrophobicContact CD2-CD2 3.95Å; L147-L401 HydrophobicContact CD2-CG 4.26Å; L147-L401 HydrophobicContact CG-CD2 4.37Å; N150-L401 HydrophobicContact CB-CD1 4.18Å; N150-L401 HydrophobicContact CB-CD2 3.53Å; D387-L401 HydrophobicContact CB-CD1 4.12Å; D387-L401 VanDerWaalsContact OD1-CD1 3.3Å; D387-L401 WeakPolarHBondContact OD1-CD1 3.17Å; G389-L401 CarbonylContact C-O 3.49Å; G389-L401 WeakPolarHBondContact CA-O 3.44Å; G389-L401 PolarHBondContact N-O 2.79Å; G389-L401 VanDerWaalsContact N-O 3.1Å
402H86.5Confident91.8Very high107 Ų10719.7 Ų19.750%0.49511%0.107SC..EExtended strand (participates in β ladder)trans-122.97.3-170.8-56.7-49.2000112.9R386 T400 S404R386-H402 PolarHBondContact O-CE1 2.75Å; R386-H402 PolarHBondContact O-ND1 2.82Å; T400-H402 PolarHBondContact OG1-N 3.33Å; H402-S404 PolarHBondContact O-OG 3.39Å
403H87.9Confident91.9Very high4 Ų419.6 Ų19.62%0.01911%0.106CC..EExtended strand (participates in β ladder)trans-67.8147.4172.7-165.856.4000110.5H230 R233 E237 V390 T392 T400 A408H230-H403 AromaticContact NE2-CE1 3.87Å; R233-H403 HydrophobicContact CB-CB 4.42Å; E237-H403 IonicContact OE1-CD2 3.16Å; E237-H403 PolarHBondContact OE1-CD2 2.79Å; E237-H403 IonicContact OE1-CG 2.67Å; E237-H403 IonicContact OE1-NE2 3.63Å; E237-H403 PolarHBondContact OE1-NE2 2.74Å; E237-H403 IonicContact OE2-CD2 2.78Å; V390-H403 HydrophobicContact CB-CB 4.31Å; V390-H403 PolarHBondContact N-O 2.9Å; V390-H403 PolarHBondContact O-N 2.96Å; T392-H403 HydrophobicContact CG2-CB 3.76Å; T400-H403 HydrophobicContact CG2-CB 4.36Å; H403-A408 VanDerWaalsContact CD2-CB 3.5Å; H403-A408 WeakPolarHBondContact CD2-CB 3.25Å; H403-A408 PolarHBondContact NE2-N 3.49Å
404S85.1Confident92Very high1 Ų119.6 Ų19.61%0.00711%0.106CC..  trans179.7178.9-167.1440000112.8F111 S378 N379 H402F111-S404 WeakPolarHBondContact CB-OG 3.5Å; F111-S404 WeakPolarHBondContact CD2-OG 3.15Å; F111-S404 WeakPolarHBondContact CG-OG 3.45Å; S378-S404 VanDerWaalsContact O-CA 3.3Å; S378-S404 WeakPolarHBondContact O-CA 3.49Å; S378-S404 VanDerWaalsContact O-CB 3.27Å; S378-S404 WeakPolarHBondContact O-CB 3.26Å; N379-S404 VanDerWaalsContact CG-CB 3.42Å; N379-S404 WeakPolarHBondContact ND2-CB 3.37Å; N379-S404 WeakPolarHBondContact OD1-CB 3.4Å; H402-S404 PolarHBondContact O-OG 3.39Å
405G80.9Confident92.2Very high0 Ų019.2 Ų19.20%010%0.104CC..SBendtrans93.3174-170.200000110.5Y365 S378 S407 A408Y365-G405 VanDerWaalsContact OH-CA 3.3Å; Y365-G405 WeakPolarHBondContact OH-CA 3.18Å; Y365-G405 PolarHBondContact OH-N 2.96Å; Y365-G405 VanDerWaalsContact OH-N 3.09Å; S378-G405 WeakPolarHBondContact CB-O 3.48Å; G405-S407 PolarHBondContact O-N 2.64Å; G405-A408 PolarHBondContact O-N 3.04Å
406T81.9Confident92.5Very high0 Ų019.2 Ų19.20%010%0.104CC..Hα-helixtrans-58.2-15.3163.252.20000112.1R109 A329 G331 D332 A408 A409 A410R109-T406 VanDerWaalsContact CD-OG1 3.32Å; R109-T406 WeakPolarHBondContact CD-OG1 3.38Å; A329-T406 WeakPolarHBondContact CB-O 3.3Å; G331-T406 WeakPolarHBondContact O-CG2 3.31Å; D332-T406 WeakPolarHBondContact OD1-CB 3.23Å; D332-T406 WeakPolarHBondContact OD1-CG2 3.33Å; D332-T406 PolarHBondContact OD1-N 3.16Å; D332-T406 PolarHBondContact OD1-OG1 3.16Å; T406-A408 VanDerWaalsContact C-N 3.32Å; T406-A408 PolarHBondContact O-N 3.41Å; T406-A409 WeakPolarHBondContact O-CB 3.25Å; T406-A409 PolarHBondContact O-N 2.78Å; T406-A409 VanDerWaalsContact O-N 3.16Å; T406-A410 PolarHBondContact O-N 2.69Å; T406-A410 VanDerWaalsContact O-N 3.11Å
407S85.8Confident92.8Very high0 Ų014.9 Ų14.90%09%0.087CC..Hα-helixtrans-60.2-30.7169.7-69.20000116.5R109 H230 C234 S290 G405 P411R109-S407 WeakPolarHBondContact CA-OG 3.43Å; R109-S407 WeakPolarHBondContact CB-OG 3.37Å; R109-S407 PolarHBondContact O-OG 3.45Å; H230-S407 VanDerWaalsContact CE1-CB 3.47Å; H230-S407 WeakPolarHBondContact CE1-CB 3.28Å; H230-S407 PolarHBondContact CE1-OG 2.76Å; H230-S407 VanDerWaalsContact CE1-OG 3.22Å; H230-S407 WeakPolarHBondContact NE2-CB 3.36Å; H230-S407 PolarHBondContact NE2-OG 2.95Å; C234-S407 PolarHBondContact SG-O 2.8Å; C234-S407 VanDerWaalsContact SG-O 3.41Å; S290-S407 WeakPolarHBondContact OG-CA 3.38Å; S290-S407 PolarHBondContact OG-O 2.95Å; S290-S407 VanDerWaalsContact OG-O 3.12Å; G405-S407 PolarHBondContact O-N 2.64Å; S407-P411 WeakPolarHBondContact O-CD 3.33Å; S407-P411 WeakPolarHBondContact O-CG 3.36Å
408A91.2Very high93.1Very high0 Ų013.4 Ų13.40%07%0.072CC..Hα-helixtrans-81.4-33.2172.400000110.5E237 V390 H403 G405 T406 A410 P411 E412E237-A408 WeakPolarHBondContact OE2-CA 3.47Å; E237-A408 WeakPolarHBondContact OE2-CB 3.31Å; V390-A408 HydrophobicContact CB-CB 4.22Å; V390-A408 HydrophobicContact CG1-CB 4.49Å; V390-A408 HydrophobicContact CG2-CB 3.89Å; H403-A408 VanDerWaalsContact CD2-CB 3.5Å; H403-A408 WeakPolarHBondContact CD2-CB 3.25Å; H403-A408 PolarHBondContact NE2-N 3.49Å; G405-A408 PolarHBondContact O-N 3.04Å; T406-A408 VanDerWaalsContact C-N 3.32Å; T406-A408 PolarHBondContact O-N 3.41Å; A408-A410 PolarHBondContact O-N 3.22Å; A408-P411 VanDerWaalsContact O-CD 3.24Å; A408-P411 WeakPolarHBondContact O-CD 3.48Å; A408-P411 VanDerWaalsContact O-CG 3.26Å; A408-P411 WeakPolarHBondContact O-CG 3.23Å; A408-E412 WeakPolarHBondContact O-CG 3.46Å; A408-E412 PolarHBondContact O-N 3.06Å
409A95Very high93.3Very high0 Ų09.7 Ų9.70%05%0.052CC..Hα-helixtrans-66-45.6-176.200000112.9I353 N354 T376 F377 T406 E412 A413I353-A409 HydrophobicContact CG2-CB 3.97Å; N354-A409 WeakPolarHBondContact O-CB 3.25Å; T376-A409 WeakPolarHBondContact OG1-CA 3.11Å; T376-A409 WeakPolarHBondContact OG1-CB 3.34Å; T376-A409 PolarHBondContact OG1-O 3.45Å; F377-A409 WeakPolarHBondContact O-CA 3.2Å; F377-A409 PolarHBondContact O-N 2.76Å; T406-A409 WeakPolarHBondContact O-CB 3.25Å; T406-A409 PolarHBondContact O-N 2.78Å; T406-A409 VanDerWaalsContact O-N 3.16Å; A409-E412 PolarHBondContact O-N 3.48Å; A409-A413 PolarHBondContact O-N 2.77Å
410A97.4Very high93.4Very high0 Ų07 Ų70%03%0.034CC..Hα-helixtrans-59.6-49.9179.200000114.8V327 A329 T406 A408 A413 A414V327-A410 HydrophobicContact CG1-CB 4.29Å; V327-A410 WeakPolarHBondContact CG1-O 3.25Å; A329-A410 HydrophobicContact CB-CB 4.17Å; T406-A410 PolarHBondContact O-N 2.69Å; T406-A410 VanDerWaalsContact O-N 3.11Å; A408-A410 PolarHBondContact O-N 3.22Å; A410-A413 PolarHBondContact O-N 2.98Å; A410-A414 PolarHBondContact O-N 3.39Å
411P98.3Very high93.7Very high0 Ų06.6 Ų6.60%03%0.031CC..Hα-helixtrans-66-35.517625-33.6000113C234 E237 V238 S407 A408 A413 A414 G415C234-P411 HydrophobicContact CB-CB 4.04Å; C234-P411 HydrophobicContact CB-CG 3.92Å; C234-P411 VanDerWaalsContact O-CB 3.3Å; C234-P411 WeakPolarHBondContact O-CB 3.19Å; E237-P411 HydrophobicContact CB-CB 4.13Å; E237-P411 HydrophobicContact CB-CG 4.3Å; V238-P411 HydrophobicContact CG2-CB 3.75Å; V238-P411 WeakPolarHBondContact CG2-O 3.42Å; S407-P411 WeakPolarHBondContact O-CD 3.33Å; S407-P411 WeakPolarHBondContact O-CG 3.36Å; A408-P411 VanDerWaalsContact O-CD 3.24Å; A408-P411 WeakPolarHBondContact O-CD 3.48Å; A408-P411 VanDerWaalsContact O-CG 3.26Å; A408-P411 WeakPolarHBondContact O-CG 3.23Å; P411-A413 VanDerWaalsContact C-N 3.31Å; P411-A413 PolarHBondContact O-N 2.69Å; P411-A414 WeakPolarHBondContact O-CB 3.22Å; P411-A414 PolarHBondContact O-N 3.09Å; P411-G415 PolarHBondContact O-N 3.39Å
412E98.5Very high94.1Very high0 Ų07.4 Ų7.40%04%0.035CC..Hα-helixtrans-55.6-47.7170.5-77.7-179.6-160.700111.2Y153 L168 T376 F377 A408 A409 G415 V416Y153-E412 HydrophobicContact CD2-CG 3.93Å; Y153-E412 WeakPolarHBondContact CD2-OE1 3.48Å; Y153-E412 HydrophobicContact CE2-CG 4.16Å; L168-E412 HydrophobicContact CD1-CB 3.95Å; L168-E412 HydrophobicContact CD1-CG 4.1Å; T376-E412 WeakPolarHBondContact CB-OE2 3.47Å; T376-E412 HydrophobicContact CG2-CB 4.27Å; F377-E412 WeakPolarHBondContact CB-OE2 3.25Å; F377-E412 PolarHBondContact N-OE2 3.2Å; A408-E412 WeakPolarHBondContact O-CG 3.46Å; A408-E412 PolarHBondContact O-N 3.06Å; A409-E412 PolarHBondContact O-N 3.48Å; E412-G415 PolarHBondContact O-N 3.01Å; E412-V416 WeakPolarHBondContact O-CG2 3.42Å; E412-V416 PolarHBondContact O-N 3.02Å
413A98.8Very high94.7Very high0 Ų03.2 Ų3.20%02%0.018CC..Hα-helixtrans-64.3-40.8176.700000112.8V327 I353 T376 A409 A410 P411 G415 V416 F417 L472V327-A413 HydrophobicContact CG1-CB 4.04Å; I353-A413 HydrophobicContact CB-CB 4.36Å; I353-A413 HydrophobicContact CD1-CB 3.85Å; I353-A413 HydrophobicContact CG1-CB 3.63Å; I353-A413 HydrophobicContact CG2-CB 4.01Å; T376-A413 HydrophobicContact CG2-CB 3.93Å; A409-A413 PolarHBondContact O-N 2.77Å; A410-A413 PolarHBondContact O-N 2.98Å; P411-A413 VanDerWaalsContact C-N 3.31Å; P411-A413 PolarHBondContact O-N 2.69Å; A413-G415 VanDerWaalsContact C-N 3.27Å; A413-G415 PolarHBondContact O-N 2.91Å; A413-V416 PolarHBondContact O-N 2.77Å; A413-V416 VanDerWaalsContact O-N 3.14Å; A413-F417 HydrophobicContact CB-CE2 4.14Å; A413-F417 HydrophobicContact CB-CZ 4.28Å; A413-F417 VanDerWaalsContact O-CD2 3.26Å; A413-F417 WeakPolarHBondContact O-CD2 3.29Å; A413-F417 WeakPolarHBondContact O-CG 3.33Å; A413-F417 PolarHBondContact O-N 2.9Å; A413-L472 HydrophobicContact CB-CD1 3.5Å
414A98.9Very high95.2Very high0 Ų05.6 Ų5.60%03%0.029CC..Hα-helixtrans-58.4-40.8173.800000111.6T185 V238 I286 V327 A410 P411 F417 A418T185-A414 HydrophobicContact CG2-CB 3.96Å; V238-A414 HydrophobicContact CG2-CB 4.34Å; I286-A414 VanDerWaalsContact CD1-O 3.29Å; I286-A414 WeakPolarHBondContact CD1-O 3.37Å; I286-A414 HydrophobicContact CG2-CB 3.84Å; V327-A414 HydrophobicContact CG2-CB 4.34Å; A410-A414 PolarHBondContact O-N 3.39Å; P411-A414 WeakPolarHBondContact O-CB 3.22Å; P411-A414 PolarHBondContact O-N 3.09Å; A414-F417 PolarHBondContact O-N 3.4Å; A414-A418 PolarHBondContact O-N 3.27Å
415G98.8Very high95.8Very high0 Ų010 Ų100%05%0.053CC..Hα-helixtrans-61.7-45172.400000112.8P411 E412 A413 F417 A418 L419P411-G415 PolarHBondContact O-N 3.39Å; E412-G415 PolarHBondContact O-N 3.01Å; A413-G415 VanDerWaalsContact C-N 3.27Å; A413-G415 PolarHBondContact O-N 2.91Å; G415-F417 VanDerWaalsContact C-N 3.31Å; G415-F417 PolarHBondContact O-N 2.99Å; G415-A418 WeakPolarHBondContact O-CB 3.26Å; G415-A418 PolarHBondContact O-N 3.06Å; G415-A418 VanDerWaalsContact O-N 3.14Å; G415-L419 WeakPolarHBondContact O-CG 3.36Å; G415-L419 PolarHBondContact O-N 3.32Å
416V98.9Very high96.5Very high0 Ų015.1 Ų15.10%08%0.077CC..Hα-helixtrans-61.1-41.7176.4175.30000111.3L168 V251 E412 A413 A418 L419 A420 L472 A474 M477L168-V416 HydrophobicContact CD1-CG2 4.37Å; L168-V416 HydrophobicContact CD2-CG2 4.29Å; V251-V416 HydrophobicContact CG1-CG2 3.91Å; E412-V416 WeakPolarHBondContact O-CG2 3.42Å; E412-V416 PolarHBondContact O-N 3.02Å; A413-V416 PolarHBondContact O-N 2.77Å; A413-V416 VanDerWaalsContact O-N 3.14Å; V416-A418 VanDerWaalsContact C-N 3.33Å; V416-A418 PolarHBondContact O-N 3.44Å; V416-L419 WeakPolarHBondContact O-CB 3.22Å; V416-L419 PolarHBondContact O-N 3.1Å; V416-A420 PolarHBondContact O-N 3.37Å; V416-L472 HydrophobicContact CB-CD1 4.13Å; V416-L472 HydrophobicContact CG1-CB 4.39Å; V416-L472 HydrophobicContact CG1-CD1 4.29Å; V416-L472 HydrophobicContact CG2-CB 4.49Å; V416-L472 HydrophobicContact CG2-CD1 4.39Å; V416-A474 HydrophobicContact CG1-CB 4.03Å; V416-A474 HydrophobicContact CG2-CB 4.11Å; V416-M477 HydrophobicContact CG1-SD 3.77Å
417F98.9Very high97.3Very high0 Ų015.2 Ų15.20%08%0.077CC..Hα-helixtrans-66.8-34.7176-57.8-28.1000112I286 L325 V327 I351 I353 A413 A414 G415 L419 A420 L421 V432 T436 L472 M477I286-F417 HydrophobicContact CD1-CB 3.83Å; L325-F417 HydrophobicContact CD1-CB 4.02Å; V327-F417 HydrophobicContact CG1-CE2 4.24Å; V327-F417 HydrophobicContact CG2-CD2 3.58Å; V327-F417 HydrophobicContact CG2-CE2 3.67Å; I351-F417 HydrophobicContact CB-CE2 4.44Å; I351-F417 HydrophobicContact CD1-CD2 4.43Å; I351-F417 HydrophobicContact CD1-CE2 3.89Å; I351-F417 HydrophobicContact CD1-CZ 4.22Å; I351-F417 HydrophobicContact CG2-CE2 4.03Å; I351-F417 HydrophobicContact CG2-CZ 3.95Å; I353-F417 HydrophobicContact CD1-CZ 4.38Å; A413-F417 HydrophobicContact CB-CE2 4.14Å; A413-F417 HydrophobicContact CB-CZ 4.28Å; A413-F417 VanDerWaalsContact O-CD2 3.26Å; A413-F417 WeakPolarHBondContact O-CD2 3.29Å; A413-F417 WeakPolarHBondContact O-CG 3.33Å; A413-F417 PolarHBondContact O-N 2.9Å; A414-F417 PolarHBondContact O-N 3.4Å; G415-F417 VanDerWaalsContact C-N 3.31Å; G415-F417 PolarHBondContact O-N 2.99Å; F417-L419 VanDerWaalsContact C-N 3.33Å; F417-L419 PolarHBondContact O-N 3.19Å; F417-A420 WeakPolarHBondContact O-CB 3.42Å; F417-A420 PolarHBondContact O-N 2.94Å; F417-A420 VanDerWaalsContact O-N 3.16Å; F417-L421 WeakPolarHBondContact O-CB 3.38Å; F417-L421 WeakPolarHBondContact O-CG 3.49Å; F417-L421 PolarHBondContact O-N 3.5Å; F417-V432 HydrophobicContact CB-CG1 4.37Å; F417-V432 HydrophobicContact CD1-CG1 3.54Å; F417-V432 HydrophobicContact CD2-CG1 4.24Å; F417-V432 HydrophobicContact CE1-CG1 3.84Å; F417-V432 HydrophobicContact CE2-CG1 4.49Å; F417-V432 HydrophobicContact CG-CG1 3.78Å; F417-V432 HydrophobicContact CZ-CG1 4.31Å; F417-T436 WeakPolarHBondContact CE1-OG1 3.22Å; F417-L472 HydrophobicContact CE1-CD1 3.99Å; F417-L472 HydrophobicContact CE1-CD2 4.23Å; F417-L472 HydrophobicContact CZ-CD1 4.07Å; F417-M477 HydrophobicContact CD1-CE 4.38Å; F417-M477 HydrophobicContact CD1-SD 3.81Å; F417-M477 HydrophobicContact CE1-CE 4.04Å; F417-M477 HydrophobicContact CE1-SD 4.08Å
418A98.9Very high97.9Very high0 Ų016.5 Ų16.50%09%0.085CC..Hα-helixtrans-62.4-39.4172.900000112.3V183 A252 I286 A414 G415 V416 A420 L421 E422V183-A418 HydrophobicContact CB-CB 4.1Å; V183-A418 HydrophobicContact CG1-CB 3.79Å; A252-A418 HydrophobicContact CB-CB 3.86Å; I286-A418 HydrophobicContact CD1-CB 4.01Å; A414-A418 PolarHBondContact O-N 3.27Å; G415-A418 WeakPolarHBondContact O-CB 3.26Å; G415-A418 PolarHBondContact O-N 3.06Å; G415-A418 VanDerWaalsContact O-N 3.14Å; V416-A418 VanDerWaalsContact C-N 3.33Å; V416-A418 PolarHBondContact O-N 3.44Å; A418-A420 VanDerWaalsContact C-N 3.35Å; A418-A420 PolarHBondContact O-N 3.28Å; A418-L421 PolarHBondContact O-N 3.38Å; A418-E422 PolarHBondContact O-N 2.87Å
419L98.9Very high98.3Very high0 Ų017.4 Ų17.40%09%0.089CC..Hα-helixtrans-61.3-44172-60.7172.7000111.3A173 I178 T179 V251 A252 G415 V416 F417 L421 E422 A423 A474 V478A173-L419 HydrophobicContact CB-CD1 3.91Å; I178-L419 HydrophobicContact CG2-CB 4.04Å; I178-L419 HydrophobicContact CG2-CD2 4.14Å; I178-L419 WeakPolarHBondContact CG2-O 3.37Å; T179-L419 VanDerWaalsContact CA-CD2 3.5Å; V251-L419 HydrophobicContact CG1-CD1 3.98Å; A252-L419 HydrophobicContact CB-CD2 4.19Å; A252-L419 HydrophobicContact CB-CG 4.32Å; G415-L419 WeakPolarHBondContact O-CG 3.36Å; G415-L419 PolarHBondContact O-N 3.32Å; V416-L419 WeakPolarHBondContact O-CB 3.22Å; V416-L419 PolarHBondContact O-N 3.1Å; F417-L419 VanDerWaalsContact C-N 3.33Å; F417-L419 PolarHBondContact O-N 3.19Å; L419-L421 PolarHBondContact O-N 2.86Å; L419-E422 PolarHBondContact O-N 2.88Å; L419-A423 WeakPolarHBondContact O-CB 3.31Å; L419-A423 PolarHBondContact O-N 3.5Å; L419-A423 VanDerWaalsContact O-N 3.14Å; L419-A474 HydrophobicContact CD1-CB 3.94Å; L419-V478 HydrophobicContact CB-CG2 3.76Å
420A98.9Very high98.4Very high0 Ų018.2 Ų18.20%09%0.092CC..Hα-helixtrans-63.6-40.517800000112.5V416 F417 A418 A423 Q424 L427 M477 A481V416-A420 PolarHBondContact O-N 3.37Å; F417-A420 WeakPolarHBondContact O-CB 3.42Å; F417-A420 PolarHBondContact O-N 2.94Å; F417-A420 VanDerWaalsContact O-N 3.16Å; A418-A420 VanDerWaalsContact C-N 3.35Å; A418-A420 PolarHBondContact O-N 3.28Å; A420-A423 WeakPolarHBondContact O-CB 3.38Å; A420-A423 PolarHBondContact O-N 3.34Å; A420-Q424 PolarHBondContact O-N 3.01Å; A420-L427 HydrophobicContact CB-CD1 4.25Å; A420-M477 HydrophobicContact CB-CG 3.85Å; A420-M477 HydrophobicContact CB-SD 3.96Å; A420-A481 HydrophobicContact CB-CB 4.4Å
421L98.9Very high98.5Very high2 Ų218.2 Ų18.21%0.019%0.092CC..Hα-helixtrans-69.6-35.3178.7-72.1-173.4000113.1V183 D285 I286 R319 L325 F417 A418 L419 A423 Q424 N425 L427 V432V183-L421 HydrophobicContact CG1-CB 4.42Å; V183-L421 HydrophobicContact CG1-CD1 4Å; V183-L421 HydrophobicContact CG2-CB 3.69Å; D285-L421 HydrophobicContact CB-CD1 3.77Å; I286-L421 HydrophobicContact CD1-CD1 4.14Å; I286-L421 HydrophobicContact CG1-CD1 4.1Å; R319-L421 VanDerWaalsContact NH2-CD2 3.25Å; L325-L421 HydrophobicContact CD1-CD1 3.88Å; L325-L421 HydrophobicContact CD1-CD2 4.5Å; L325-L421 HydrophobicContact CD1-CG 4.3Å; F417-L421 WeakPolarHBondContact O-CB 3.38Å; F417-L421 WeakPolarHBondContact O-CG 3.49Å; F417-L421 PolarHBondContact O-N 3.5Å; A418-L421 PolarHBondContact O-N 3.38Å; L419-L421 PolarHBondContact O-N 2.86Å; L421-A423 VanDerWaalsContact C-N 3.29Å; L421-Q424 CarbonylContact O-C 3.55Å; L421-Q424 PolarHBondContact O-N 3.01Å; L421-N425 VanDerWaalsContact O-CA 3.23Å; L421-N425 WeakPolarHBondContact O-CA 3.48Å; L421-N425 PolarHBondContact O-N 2.74Å; L421-N425 VanDerWaalsContact O-N 3.1Å; L421-L427 HydrophobicContact CD2-CB 3.86Å; L421-L427 HydrophobicContact CD2-CD1 4.27Å; L421-V432 HydrophobicContact CD2-CG2 4.38Å
422E98.7Very high98.5Very high42 Ų4218.2 Ų18.220%0.1969%0.092CC..Hα-helixtrans-62.9-41.6169.4179.1-174.9-175.900110.4I178 T179 G180 R181 A418 L419 Q424I178-E422 WeakPolarHBondContact CA-OE2 3.23Å; I178-E422 HydrophobicContact CD1-CG 4.05Å; I178-E422 HydrophobicContact CG2-CB 4.21Å; I178-E422 HydrophobicContact CG2-CG 4.43Å; T179-E422 PolarHBondContact N-OE2 3.03Å; G180-E422 WeakPolarHBondContact CA-OE2 3.28Å; G180-E422 PolarHBondContact N-OE2 3.35Å; R181-E422 HydrophobicContact CB-CG 4.47Å; R181-E422 IonicContact CZ-OE1 3.32Å; R181-E422 PolarHBondContact N-OE2 3.03Å; R181-E422 IonicContact NE-OE1 2.97Å; R181-E422 PolarHBondContact NE-OE1 3.14Å; R181-E422 VanDerWaalsContact NE-OE1 3.14Å; R181-E422 IonicContact NH2-OE1 3.19Å; R181-E422 PolarHBondContact NH2-OE1 3.37Å; A418-E422 PolarHBondContact O-N 2.87Å; L419-E422 PolarHBondContact O-N 2.88Å; E422-Q424 VanDerWaalsContact C-N 3.31Å; E422-Q424 PolarHBondContact O-N 3.02Å
423A98.5Very high98.5Very high18 Ų1818.4 Ų18.415%0.1499%0.093CC..Hα-helixtrans-66.1-33.3-178.600000112.9I178 L419 A420 L421 V478 A481 K482I178-A423 HydrophobicContact CD1-CB 4.3Å; I178-A423 HydrophobicContact CG1-CB 4.49Å; I178-A423 HydrophobicContact CG2-CB 4.47Å; L419-A423 WeakPolarHBondContact O-CB 3.31Å; L419-A423 PolarHBondContact O-N 3.5Å; L419-A423 VanDerWaalsContact O-N 3.14Å; A420-A423 WeakPolarHBondContact O-CB 3.38Å; A420-A423 PolarHBondContact O-N 3.34Å; L421-A423 VanDerWaalsContact C-N 3.29Å; A423-V478 HydrophobicContact CB-CB 4.45Å; A423-V478 HydrophobicContact CB-CG1 3.9Å; A423-V478 HydrophobicContact CB-CG2 4.43Å; A423-A481 HydrophobicContact CB-CB 4.28Å; A423-K482 HydrophobicContact CB-CG 4Å
424Q97.9Very high98.5Very high54 Ų5418.4 Ų18.425%0.2529%0.093SC..  trans-151102.3173.3177.254.2-92.800110.2A420 L421 E422 E426 L427 A481A420-Q424 PolarHBondContact O-N 3.01Å; L421-Q424 CarbonylContact O-C 3.55Å; L421-Q424 PolarHBondContact O-N 3.01Å; E422-Q424 VanDerWaalsContact C-N 3.31Å; E422-Q424 PolarHBondContact O-N 3.02Å; Q424-E426 PolarHBondContact O-N 2.73Å; Q424-E426 VanDerWaalsContact OE1-N 3.1Å; Q424-L427 HydrophobicContact CB-CD1 4.24Å; Q424-L427 HydrophobicContact CB-CD2 4.47Å; Q424-L427 HydrophobicContact CB-CG 3.95Å; Q424-L427 HydrophobicContact CG-CD2 4.13Å; Q424-L427 HydrophobicContact CG-CG 3.85Å; Q424-L427 VanDerWaalsContact O-CG 3.25Å; Q424-L427 WeakPolarHBondContact O-CG 3.22Å; Q424-L427 PolarHBondContact O-N 2.91Å; Q424-A481 HydrophobicContact CB-CB 4.41Å; Q424-A481 WeakPolarHBondContact CB-O 3.43Å
425N97.1Very high98.5Very high95 Ų9518.4 Ų18.451%0.5089%0.093SC..THydrogen-bonded Turntrans-76.8-10.1-176.267.516.7000113.6R319 K322 L421 L427R319-N425 PolarHBondContact NH2-O 2.66Å; K322-N425 WeakPolarHBondContact CD-O 3.39Å; K322-N425 PolarHBondContact NZ-O 3.41Å; L421-N425 VanDerWaalsContact O-CA 3.23Å; L421-N425 WeakPolarHBondContact O-CA 3.48Å; L421-N425 PolarHBondContact O-N 2.74Å; L421-N425 VanDerWaalsContact O-N 3.1Å; N425-L427 VanDerWaalsContact C-N 3.31Å
426E97.4Very high98.5Very high107 Ų10718.4 Ų18.450%0.59%0.093SC..THydrogen-bonded Turntrans-82.8-3174.7-62-56127.800113.5K322 Q424 T428K322-E426 WeakPolarHBondContact CE-OE2 3.31Å; K322-E426 IonicContact NZ-OE1 3.8Å; K322-E426 PolarHBondContact NZ-OE1 2.97Å; K322-E426 IonicContact NZ-OE2 3.76Å; K322-E426 PolarHBondContact NZ-OE2 3.14Å; Q424-E426 PolarHBondContact O-N 2.73Å; Q424-E426 VanDerWaalsContact OE1-N 3.1Å; E426-T428 PolarHBondContact O-N 3.45Å
427L98.6Very high98.5Very high1 Ų118.4 Ų18.41%0.0059%0.093CC..  trans-58.9126.5175.5-67.7174000111.1R319 A420 L421 Q424 N425 D431 V432 L435 A481 W484R319-L427 PolarHBondContact NH1-O 3.49Å; A420-L427 HydrophobicContact CB-CD1 4.25Å; L421-L427 HydrophobicContact CD2-CB 3.86Å; L421-L427 HydrophobicContact CD2-CD1 4.27Å; Q424-L427 HydrophobicContact CB-CD1 4.24Å; Q424-L427 HydrophobicContact CB-CD2 4.47Å; Q424-L427 HydrophobicContact CB-CG 3.95Å; Q424-L427 HydrophobicContact CG-CD2 4.13Å; Q424-L427 HydrophobicContact CG-CG 3.85Å; Q424-L427 VanDerWaalsContact O-CG 3.25Å; Q424-L427 WeakPolarHBondContact O-CG 3.22Å; Q424-L427 PolarHBondContact O-N 2.91Å; N425-L427 VanDerWaalsContact C-N 3.31Å; L427-D431 HydrophobicContact CB-CB 4.3Å; L427-D431 HydrophobicContact CD2-CB 3.8Å; L427-V432 HydrophobicContact CB-CG2 4.28Å; L427-V432 HydrophobicContact CD1-CG2 4.46Å; L427-L435 HydrophobicContact CD1-CD1 3.65Å; L427-L435 HydrophobicContact CD2-CD1 3.76Å; L427-L435 HydrophobicContact CG-CD1 4.35Å; L427-A481 HydrophobicContact CD1-CB 3.97Å; L427-W484 HydrophobicContact CD2-CB 3.91Å; L427-W484 HydrophobicContact CD2-CG 3.77Å
428T98.5Very high98.4Very high28 Ų2818.5 Ų18.517%0.1729%0.093CC..  trans-80.1166.8170.267.20000111.4K322 E426 R430 D431 V432 T486K322-T428 CarbonylContact O-C 3.59Å; K322-T428 WeakPolarHBondContact O-CA 3.35Å; K322-T428 WeakPolarHBondContact O-CB 3.12Å; E426-T428 PolarHBondContact O-N 3.45Å; T428-R430 PolarHBondContact O-N 3.03Å; T428-D431 WeakPolarHBondContact CB-OD2 3.49Å; T428-D431 PolarHBondContact N-OD2 2.9Å; T428-D431 WeakPolarHBondContact O-CB 3.45Å; T428-D431 PolarHBondContact O-N 3.31Å; T428-D431 VanDerWaalsContact O-N 3.12Å; T428-D431 PolarHBondContact OG1-N 3.41Å; T428-D431 VanDerWaalsContact OG1-N 3.17Å; T428-D431 PolarHBondContact OG1-OD2 3.37Å; T428-V432 PolarHBondContact O-N 2.9Å; T428-V432 VanDerWaalsContact O-N 3.12Å; T428-T486 HydrophobicContact CG2-CG2 3.82Å
429W98.2Very high98.3Very high18 Ų1818.7 Ų18.77%0.0689%0.094CC..Hα-helixtrans-58.7-34.2174.573.6-84.3000113.6V315 K322 L325 M348 Q433V315-W429 HydrophobicContact CB-CD2 4.01Å; V315-W429 HydrophobicContact CB-CG 4.12Å; V315-W429 HydrophobicContact CB-CZ2 4.29Å; V315-W429 HydrophobicContact CG1-CD2 4.21Å; V315-W429 HydrophobicContact CG1-CG 4.42Å; V315-W429 HydrophobicContact CG2-CZ2 4.33Å; V315-W429 PolarHBondContact O-NE1 2.74Å; K322-W429 PolarHBondContact O-N 3.08Å; L325-W429 HydrophobicContact CD2-CB 3.66Å; M348-W429 WeakPolarHBondContact O-CZ3 3.43Å; W429-Q433 PolarHBondContact O-N 3.15Å
430R98.1Very high98.2Very high17 Ų1718.8 Ų18.86%0.06410%0.095CC..Hα-helixtrans-69.7-42.5174.5-74.7176.761.9-132.81.8111.3T428 V432 Q433 H434 V487 P488 R490 E531T428-R430 PolarHBondContact O-N 3.03Å; R430-V432 PolarHBondContact O-N 3.14Å; R430-Q433 WeakPolarHBondContact O-CB 3.42Å; R430-Q433 PolarHBondContact O-N 3.04Å; R430-H434 PolarHBondContact O-CD2 2.82Å; R430-H434 PolarHBondContact O-N 2.96Å; R430-V487 HydrophobicContact CB-CG2 4.17Å; R430-P488 PolarHBondContact NH1-O 2.94Å; R430-P488 PolarHBondContact NH2-O 2.94Å; R430-P488 VanDerWaalsContact NH2-O 3.12Å; R430-R490 VanDerWaalsContact NH1-N 3.16Å; R430-E531 IonicContact CZ-OE1 3.06Å; R430-E531 IonicContact CZ-OE2 2.92Å; R430-E531 IonicContact NE-OE1 2.73Å; R430-E531 IonicContact NE-OE2 3.5Å; R430-E531 PolarHBondContact NE-OE2 2.86Å; R430-E531 VanDerWaalsContact NH2-CD 3.28Å; R430-E531 IonicContact NH2-OE1 3.45Å; R430-E531 PolarHBondContact NH2-OE1 3.49Å; R430-E531 IonicContact NH2-OE2 2.79Å; R430-E531 PolarHBondContact NH2-OE2 3.22Å; R430-E531 VanDerWaalsContact NH2-OE2 3.11Å
431D98.7Very high97.9Very high0 Ų021.9 Ų21.90%011%0.108CC..Hα-helixtrans-56.1-41.5177.1-66.3-41.6000111.6L427 T428 Q433 H434 L435 W484 T486 V487L427-D431 HydrophobicContact CB-CB 4.3Å; L427-D431 HydrophobicContact CD2-CB 3.8Å; T428-D431 WeakPolarHBondContact CB-OD2 3.49Å; T428-D431 PolarHBondContact N-OD2 2.9Å; T428-D431 WeakPolarHBondContact O-CB 3.45Å; T428-D431 PolarHBondContact O-N 3.31Å; T428-D431 VanDerWaalsContact O-N 3.12Å; T428-D431 PolarHBondContact OG1-N 3.41Å; T428-D431 VanDerWaalsContact OG1-N 3.17Å; T428-D431 PolarHBondContact OG1-OD2 3.37Å; D431-Q433 PolarHBondContact O-N 3.49Å; D431-H434 PolarHBondContact O-N 2.89Å; D431-L435 WeakPolarHBondContact O-CB 3.1Å; D431-L435 VanDerWaalsContact O-CG 3.31Å; D431-L435 WeakPolarHBondContact O-CG 3.27Å; D431-L435 PolarHBondContact O-N 3.22Å; D431-W484 PolarHBondContact OD1-NE1 3.02Å; D431-T486 VanDerWaalsContact OD1-CA 3.23Å; D431-T486 WeakPolarHBondContact OD1-CA 3.19Å; D431-T486 WeakPolarHBondContact OD2-CB 3.46Å; D431-T486 WeakPolarHBondContact OD2-CG2 3.42Å; D431-T486 PolarHBondContact OD2-OG1 3.5Å; D431-V487 PolarHBondContact OD1-N 3.16Å
432V98.8Very high97.4Very high0 Ų026.7 Ų26.70%013%0.127CC..Hα-helixtrans-63.6-39.7176177.30000111.8L325 I351 F417 L421 L427 T428 R430 L435 T436L325-V432 HydrophobicContact CD1-CB 4.29Å; L325-V432 HydrophobicContact CD1-CG1 4.11Å; L325-V432 HydrophobicContact CD1-CG2 3.83Å; L325-V432 HydrophobicContact CD2-CB 4.12Å; L325-V432 HydrophobicContact CD2-CG2 4Å; I351-V432 HydrophobicContact CD1-CG1 3.95Å; F417-V432 HydrophobicContact CB-CG1 4.37Å; F417-V432 HydrophobicContact CD1-CG1 3.54Å; F417-V432 HydrophobicContact CD2-CG1 4.24Å; F417-V432 HydrophobicContact CE1-CG1 3.84Å; F417-V432 HydrophobicContact CE2-CG1 4.49Å; F417-V432 HydrophobicContact CG-CG1 3.78Å; F417-V432 HydrophobicContact CZ-CG1 4.31Å; L421-V432 HydrophobicContact CD2-CG2 4.38Å; L427-V432 HydrophobicContact CB-CG2 4.28Å; L427-V432 HydrophobicContact CD1-CG2 4.46Å; T428-V432 PolarHBondContact O-N 2.9Å; T428-V432 VanDerWaalsContact O-N 3.12Å; R430-V432 PolarHBondContact O-N 3.14Å; V432-L435 PolarHBondContact O-N 3.39Å; V432-T436 WeakPolarHBondContact O-CB 3.44Å; V432-T436 PolarHBondContact O-N 3.41Å; V432-T436 PolarHBondContact O-OG1 3.26Å
433Q98.7Very high96.3Very high4 Ų429.5 Ų29.52%0.01914%0.143CC..Hα-helixtrans-63-43.6173.5-64.5-163.424.700112.2M348 I351 L373 W429 R430 D431 L435 T436 V437 H532 W586M348-Q433 PolarHBondContact O-NE2 3.06Å; I351-Q433 HydrophobicContact CD1-CG 4.01Å; I351-Q433 HydrophobicContact CG1-CG 3.91Å; L373-Q433 HydrophobicContact CD2-CB 3.83Å; L373-Q433 HydrophobicContact CD2-CG 3.97Å; W429-Q433 PolarHBondContact O-N 3.15Å; R430-Q433 WeakPolarHBondContact O-CB 3.42Å; R430-Q433 PolarHBondContact O-N 3.04Å; D431-Q433 PolarHBondContact O-N 3.49Å; Q433-L435 PolarHBondContact O-N 3.04Å; Q433-T436 WeakPolarHBondContact O-CB 3.23Å; Q433-T436 PolarHBondContact O-N 3.4Å; Q433-V437 WeakPolarHBondContact O-CG2 2.87Å; Q433-V437 PolarHBondContact O-N 3.5Å; Q433-H532 PolarHBondContact OE1-CE1 3.19Å; Q433-H532 PolarHBondContact OE1-NE2 3.12Å; Q433-W586 HydrophobicContact CB-CH2 3.76Å; Q433-W586 HydrophobicContact CB-CZ2 4.41Å
434H98.7Very high95.4Very high1 Ų131 Ų311%0.00515%0.147CC..Hα-helixtrans-61.2-44.6175-79.1-86000112.2R430 D431 T436 V437 L438 W484 V487 E531 W586 Y628R430-H434 PolarHBondContact O-CD2 2.82Å; R430-H434 PolarHBondContact O-N 2.96Å; D431-H434 PolarHBondContact O-N 2.89Å; H434-T436 VanDerWaalsContact C-N 3.35Å; H434-V437 PolarHBondContact O-N 2.89Å; H434-L438 WeakPolarHBondContact O-CB 3.14Å; H434-L438 WeakPolarHBondContact O-CG 3.44Å; H434-L438 PolarHBondContact O-N 3.42Å; H434-W484 HydrophobicContact CB-CH2 3.77Å; H434-W484 HydrophobicContact CB-CZ2 3.57Å; H434-V487 HydrophobicContact CB-CG1 4.49Å; H434-E531 IonicContact CE1-OE1 2.64Å; H434-E531 IonicContact NE2-OE1 3.82Å; H434-E531 PolarHBondContact NE2-OE1 3.24Å; H434-W586 AromaticContact CD2-CZ2 3.92Å; H434-W586 AromaticContact CE1-CE2 3.97Å; H434-W586 AromaticContact CE1-CZ2 3.67Å; H434-W586 AromaticContact CE1-NE1 3.79Å; H434-W586 AromaticContact CG-CZ2 3.82Å; H434-W586 AromaticContact ND1-CE2 3.91Å; H434-W586 AromaticContact ND1-CZ2 3.67Å; H434-W586 AromaticContact ND1-NE1 3.54Å; H434-W586 AromaticContact NE2-CZ2 3.83Å; H434-Y628 AromaticContact ND1-CE1 3.52Å; H434-Y628 AromaticContact ND1-CZ 3.51Å; H434-Y628 PolarHBondContact ND1-OH 2.72Å
435L98.6Very high94.8Very high0 Ų028.7 Ų28.70%014%0.136CC..Hα-helixtrans-57.9-49.5175.7-74.8171.7000110.3L427 D431 V432 Q433 V437 L438 T439 M477 L480 A481 W484L427-L435 HydrophobicContact CD1-CD1 3.65Å; L427-L435 HydrophobicContact CD2-CD1 3.76Å; L427-L435 HydrophobicContact CG-CD1 4.35Å; D431-L435 WeakPolarHBondContact O-CB 3.1Å; D431-L435 VanDerWaalsContact O-CG 3.31Å; D431-L435 WeakPolarHBondContact O-CG 3.27Å; D431-L435 PolarHBondContact O-N 3.22Å; V432-L435 PolarHBondContact O-N 3.39Å; Q433-L435 PolarHBondContact O-N 3.04Å; L435-V437 PolarHBondContact O-N 3.4Å; L435-L438 PolarHBondContact O-N 3Å; L435-L438 VanDerWaalsContact O-N 3.14Å; L435-T439 WeakPolarHBondContact O-CB 3.24Å; L435-T439 WeakPolarHBondContact O-CG2 3.15Å; L435-T439 PolarHBondContact O-N 3.46Å; L435-T439 PolarHBondContact O-OG1 2.84Å; L435-M477 HydrophobicContact CB-CE 4.25Å; L435-M477 HydrophobicContact CB-CG 4.25Å; L435-L480 HydrophobicContact CD2-CB 3.96Å; L435-L480 HydrophobicContact CD2-CD2 3.63Å; L435-L480 HydrophobicContact CD2-CG 3.56Å; L435-A481 HydrophobicContact CD1-CB 4.12Å; L435-W484 HydrophobicContact CD2-CD2 3.86Å; L435-W484 HydrophobicContact CD2-CE3 3.46Å; L435-W484 VanDerWaalsContact CD2-CE3 3.46Å; L435-W484 HydrophobicContact CD2-CG 4.45Å; L435-W484 HydrophobicContact CD2-CH2 4.44Å; L435-W484 HydrophobicContact CD2-CZ3 3.79Å; L435-W484 HydrophobicContact CG-CD2 4.18Å; L435-W484 HydrophobicContact CG-CE3 4.21Å; L435-W484 HydrophobicContact CG-CZ3 4.44Å
436T98.7Very high94.1Very high0 Ų026.7 Ų26.70%012%0.122CC..Hα-helixtrans-51.1-53175.9-65.90000112L373 A374 F417 V432 Q433 H434 L438 T439 S440 L472L373-T436 HydrophobicContact CB-CG2 4.39Å; L373-T436 HydrophobicContact CD2-CG2 3.67Å; L373-T436 HydrophobicContact CG-CG2 3.82Å; A374-T436 HydrophobicContact CB-CG2 3.45Å; A374-T436 VanDerWaalsContact CB-CG2 3.45Å; F417-T436 WeakPolarHBondContact CE1-OG1 3.22Å; V432-T436 WeakPolarHBondContact O-CB 3.44Å; V432-T436 PolarHBondContact O-N 3.41Å; V432-T436 PolarHBondContact O-OG1 3.26Å; Q433-T436 WeakPolarHBondContact O-CB 3.23Å; Q433-T436 PolarHBondContact O-N 3.4Å; H434-T436 VanDerWaalsContact C-N 3.35Å; T436-L438 VanDerWaalsContact C-N 3.32Å; T436-L438 PolarHBondContact O-N 3.42Å; T436-T439 PolarHBondContact O-N 3.39Å; T436-S440 VanDerWaalsContact O-CB 3.22Å; T436-S440 WeakPolarHBondContact O-CB 3.26Å; T436-S440 PolarHBondContact O-N 3.48Å; T436-S440 PolarHBondContact O-OG 3.11Å; T436-L472 HydrophobicContact CG2-CD2 3.66Å
437V98.4Very high93.4Very high0 Ų021.8 Ų21.80%010%0.099CC..Hα-helixtrans-58.8-44.3179.71730000111.9L373 Q433 H434 L435 L461 F469 W586 K641L373-V437 HydrophobicContact CD1-CG2 3.53Å; L373-V437 HydrophobicContact CD2-CG2 4.44Å; L373-V437 HydrophobicContact CG-CG2 4.03Å; Q433-V437 WeakPolarHBondContact O-CG2 2.87Å; Q433-V437 PolarHBondContact O-N 3.5Å; H434-V437 PolarHBondContact O-N 2.89Å; L435-V437 PolarHBondContact O-N 3.4Å; V437-L461 HydrophobicContact CG1-CD1 3.83Å; V437-F469 HydrophobicContact CB-CD2 4.18Å; V437-F469 HydrophobicContact CB-CE2 4.48Å; V437-F469 HydrophobicContact CB-CG 4.34Å; V437-F469 HydrophobicContact CG1-CD1 3.85Å; V437-F469 HydrophobicContact CG1-CD2 3.97Å; V437-F469 HydrophobicContact CG1-CE1 3.93Å; V437-F469 HydrophobicContact CG1-CE2 4.05Å; V437-F469 HydrophobicContact CG1-CG 3.87Å; V437-F469 HydrophobicContact CG1-CZ 4.03Å; V437-F469 HydrophobicContact CG2-CD2 3.64Å; V437-F469 HydrophobicContact CG2-CE2 3.75Å; V437-F469 HydrophobicContact CG2-CG 4.29Å; V437-F469 HydrophobicContact CG2-CZ 4.47Å; V437-W586 HydrophobicContact CG1-CD2 4.47Å; V437-W586 HydrophobicContact CG1-CG 4.08Å; V437-W586 HydrophobicContact CG2-CD2 3.82Å; V437-W586 HydrophobicContact CG2-CE3 4.03Å; V437-W586 HydrophobicContact CG2-CG 4.26Å; V437-W586 HydrophobicContact CG2-CH2 4.38Å; V437-W586 HydrophobicContact CG2-CZ2 4.15Å; V437-W586 HydrophobicContact CG2-CZ3 4.31Å; V437-K641 VanDerWaalsContact O-CD 3.25Å; V437-K641 WeakPolarHBondContact O-CD 3.3Å; V437-K641 PolarHBondContact O-NZ 2.69Å
438L97.2Very high92.1Very high2 Ų226.2 Ų26.21%0.0112%0.116CC..Hα-helixtrans-78.7-26.8-172.2-68.2173.6000113.8H434 L435 T436 L480 W484 Y628 K641 L642H434-L438 WeakPolarHBondContact O-CB 3.14Å; H434-L438 WeakPolarHBondContact O-CG 3.44Å; H434-L438 PolarHBondContact O-N 3.42Å; L435-L438 PolarHBondContact O-N 3Å; L435-L438 VanDerWaalsContact O-N 3.14Å; T436-L438 VanDerWaalsContact C-N 3.32Å; T436-L438 PolarHBondContact O-N 3.42Å; L438-L480 HydrophobicContact CB-CD2 4.31Å; L438-L480 HydrophobicContact CD1-CD2 4.5Å; L438-W484 HydrophobicContact CD1-CH2 3.58Å; L438-W484 HydrophobicContact CD1-CZ3 3.76Å; L438-Y628 HydrophobicContact CD1-CD1 4.35Å; L438-Y628 HydrophobicContact CD1-CE1 3.79Å; L438-K641 HydrophobicContact CD2-CB 4.23Å; L438-L642 HydrophobicContact CD1-CD1 4.14Å; L438-L642 HydrophobicContact CD2-CB 4.24Å
439T97.2Very high91.1Very high3 Ų328.7 Ų28.72%0.01813%0.125CC..Hα-helixtrans-107.4-18.9-174.364.80000113.2L435 T436 D476 M477 L480 A639L435-T439 WeakPolarHBondContact O-CB 3.24Å; L435-T439 WeakPolarHBondContact O-CG2 3.15Å; L435-T439 PolarHBondContact O-N 3.46Å; L435-T439 PolarHBondContact O-OG1 2.84Å; T436-T439 PolarHBondContact O-N 3.39Å; T439-D476 HydrophobicContact CG2-CB 4.39Å; T439-M477 WeakPolarHBondContact OG1-CE 3.47Å; T439-L480 HydrophobicContact CG2-CB 4.23Å; T439-L480 HydrophobicContact CG2-CD2 3.66Å; T439-A639 HydrophobicContact CG2-CB 4.43Å
440S97.1Very high90.1Very high2 Ų234.6 Ų34.61%0.01415%0.153CC..  trans-58.3145173.4-80.50000112.5A374 T436 F469 G470 V471 K641A374-S440 WeakPolarHBondContact CB-OG 3.45Å; T436-S440 VanDerWaalsContact O-CB 3.22Å; T436-S440 WeakPolarHBondContact O-CB 3.26Å; T436-S440 PolarHBondContact O-N 3.48Å; T436-S440 PolarHBondContact O-OG 3.11Å; S440-F469 WeakPolarHBondContact CB-O 2.93Å; S440-G470 WeakPolarHBondContact CB-O 3.49Å; S440-G470 PolarHBondContact OG-O 2.8Å; S440-V471 CarbonylContact C-O 3.54Å; S440-V471 WeakPolarHBondContact CA-O 3.3Å; S440-K641 WeakPolarHBondContact O-CE 3.36Å; S440-K641 PolarHBondContact O-NZ 3.38Å
441K92.4Very high89.4Confident66 Ų6637.8 Ų37.829%0.28717%0.171SC..BIsolated β-bridgetrans-121.5136.3-174.3-67.8-179.4178.7169.20112.4N443 L445 G470 V471 D473 D476K441-N443 VanDerWaalsContact C-N 3.32Å; K441-L445 WeakPolarHBondContact O-CD1 3.22Å; K441-G470 CarbonylContact O-C 3.49Å; K441-G470 VanDerWaalsContact O-CA 3.31Å; K441-G470 WeakPolarHBondContact O-CA 3.4Å; K441-V471 PolarHBondContact N-O 2.96Å; K441-V471 PolarHBondContact O-N 2.75Å; K441-D473 HydrophobicContact CD-CB 4.28Å; K441-D473 VanDerWaalsContact CE-OD2 3.25Å; K441-D473 WeakPolarHBondContact CE-OD2 3.34Å; K441-D473 IonicContact NZ-OD2 2.7Å; K441-D473 PolarHBondContact NZ-OD2 3.16Å; K441-D476 WeakPolarHBondContact CE-OD2 3.29Å; K441-D476 IonicContact NZ-OD2 3.2Å; K441-D476 PolarHBondContact NZ-OD2 3.04Å
442R88.1Confident88.8Confident103 Ų10338.4 Ų38.439%0.38917%0.174SC..  trans-73-20.1173.2167.9176.4177.3-162.4-1.9113.6H444 L445 W454 E462R442-H444 PolarHBondContact O-N 3.15Å; R442-L445 WeakPolarHBondContact O-CB 3.4Å; R442-L445 WeakPolarHBondContact O-CG 3.37Å; R442-L445 PolarHBondContact O-N 2.82Å; R442-W454 HydrophobicContact CB-CE3 4.4Å; R442-W454 HydrophobicContact CB-CH2 3.95Å; R442-W454 HydrophobicContact CB-CZ2 4.13Å; R442-W454 HydrophobicContact CB-CZ3 4.09Å; R442-W454 VanDerWaalsContact CD-CD2 3.48Å; R442-W454 HydrophobicContact CG-CD2 3.82Å; R442-W454 HydrophobicContact CG-CE3 4.12Å; R442-W454 HydrophobicContact CG-CG 4.43Å; R442-W454 HydrophobicContact CG-CH2 4.05Å; R442-W454 HydrophobicContact CG-CZ2 3.75Å; R442-W454 HydrophobicContact CG-CZ3 4.22Å; R442-W454 VanDerWaalsContact NE-CD1 3.32Å; R442-W454 VanDerWaalsContact NE-CG 3.3Å; R442-E462 VanDerWaalsContact CD-OE1 3.27Å; R442-E462 WeakPolarHBondContact CD-OE1 3.34Å; R442-E462 IonicContact CZ-OE1 3.22Å; R442-E462 IonicContact NE-OE1 3.55Å; R442-E462 IonicContact NH1-OE1 2.68Å; R442-E462 PolarHBondContact NH1-OE1 3.37Å
443N76.5Confident88.3Confident101 Ų10143.9 Ų43.954%0.5420%0.204SC..THydrogen-bonded Turntrans-43.3127.1-164.8-65.8-13.7000113.1L166 K441 L445L166-N443 WeakPolarHBondContact CD1-O 3.3Å; K441-N443 VanDerWaalsContact C-N 3.32Å; N443-L445 PolarHBondContact O-N 3.36Å; N443-L445 VanDerWaalsContact O-N 3.11Å
444H77.8Confident87.9Confident49 Ų4945.5 Ų45.523%0.22721%0.21CC..THydrogen-bonded Turntrans64.10.5-179-54.9-83.2000117.1P125 L166 R442 Y446P125-H444 VanDerWaalsContact CD-CE1 3.48Å; P125-H444 WeakPolarHBondContact CD-CE1 3.06Å; L166-H444 HydrophobicContact CD1-CB 4.39Å; L166-H444 HydrophobicContact CD2-CB 4.22Å; R442-H444 PolarHBondContact O-N 3.15Å; H444-Y446 WeakPolarHBondContact O-CD1 3.17Å
445L86Confident87.5Confident6 Ų648.1 Ų48.13%0.03123%0.226CC..  trans-81.4124.5-178.7-55.1-178.2000111.9V356 G360 K441 R442 N443 W454 F467 V471V356-L445 HydrophobicContact CB-CD2 4.37Å; V356-L445 HydrophobicContact CG1-CD2 3.41Å; V356-L445 VanDerWaalsContact CG1-CD2 3.41Å; V356-L445 HydrophobicContact CG2-CD2 4.04Å; G360-L445 WeakPolarHBondContact O-CA 3.38Å; K441-L445 WeakPolarHBondContact O-CD1 3.22Å; R442-L445 WeakPolarHBondContact O-CB 3.4Å; R442-L445 WeakPolarHBondContact O-CG 3.37Å; R442-L445 PolarHBondContact O-N 2.82Å; N443-L445 PolarHBondContact O-N 3.36Å; N443-L445 VanDerWaalsContact O-N 3.11Å; L445-W454 HydrophobicContact CB-CZ2 3.63Å; L445-W454 HydrophobicContact CD1-CH2 4.19Å; L445-W454 HydrophobicContact CD1-CZ2 3.91Å; L445-W454 HydrophobicContact CG-CZ2 4.4Å; L445-W454 PolarHBondContact O-NE1 2.74Å; L445-F467 HydrophobicContact CB-CD1 4.19Å; L445-F467 HydrophobicContact CB-CD2 4.09Å; L445-F467 HydrophobicContact CB-CE1 4.16Å; L445-F467 HydrophobicContact CB-CE2 4.08Å; L445-F467 HydrophobicContact CB-CG 4.12Å; L445-F467 HydrophobicContact CB-CZ 4.08Å; L445-F467 HydrophobicContact CD1-CB 4.01Å; L445-F467 HydrophobicContact CD1-CD1 4.01Å; L445-F467 HydrophobicContact CD1-CG 4.02Å; L445-F467 HydrophobicContact CD2-CD1 4.3Å; L445-F467 HydrophobicContact CD2-CE1 4.21Å; L445-F467 HydrophobicContact CG-CD1 4.4Å; L445-V471 HydrophobicContact CD1-CB 4.41Å; L445-V471 HydrophobicContact CD1-CG2 3.84Å; L445-V471 HydrophobicContact CD2-CG2 3.8Å; L445-V471 HydrophobicContact CG-CG2 4.39Å
446Y82.7Confident87.2Confident52 Ų5253.4 Ų53.420%0.20425%0.253CS..BIsolated β-bridgetrans-149.3144.5173.666-77.3000112.8I122 G360 H361 H444 R448I122-Y446 HydrophobicContact CD1-CD1 3.65Å; I122-Y446 HydrophobicContact CD1-CD2 3.99Å; I122-Y446 HydrophobicContact CD1-CE1 3.64Å; I122-Y446 HydrophobicContact CD1-CE2 3.94Å; I122-Y446 HydrophobicContact CD1-CG 3.8Å; G360-Y446 PolarHBondContact O-N 2.92Å; H361-Y446 AromaticContact CE1-CE1 3.9Å; H361-Y446 AromaticContact CE1-CE2 3.2Å; H361-Y446 WeakPolarHBondContact CE1-CE2 3.1Å; H361-Y446 AromaticContact CE1-CZ 3Å; H361-Y446 PolarHBondContact CE1-OH 3.45Å; H361-Y446 AromaticContact ND1-CD2 3.95Å; H361-Y446 AromaticContact ND1-CE1 3.77Å; H361-Y446 AromaticContact ND1-CE2 3.29Å; H361-Y446 VanDerWaalsContact ND1-CE2 3.29Å; H361-Y446 WeakPolarHBondContact ND1-CE2 3.31Å; H361-Y446 AromaticContact ND1-CZ 3.23Å; H361-Y446 AromaticContact NE2-CZ 3.88Å; H361-Y446 PolarHBondContact NE2-OH 3.44Å; H444-Y446 WeakPolarHBondContact O-CD1 3.17Å; Y446-R448 PolarHBondContact O-N 3.41Å
447D82.1Confident87.1Confident5 Ų553.8 Ų53.83%0.02726%0.255CS..  trans-75117.8171.61781.1000109.8Q449 H450 N451 H452 L466D447-Q449 PolarHBondContact O-N 3.06Å; D447-Q449 PolarHBondContact OD1-N 3.5Å; D447-H450 PolarHBondContact O-N 3.04Å; D447-H450 VanDerWaalsContact O-N 3.15Å; D447-N451 WeakPolarHBondContact OD2-CA 3.47Å; D447-N451 WeakPolarHBondContact OD2-CB 3.2Å; D447-N451 PolarHBondContact OD2-N 2.82Å; D447-H452 IonicContact OD2-CD2 3.64Å; D447-H452 PolarHBondContact OD2-N 2.96Å; D447-L466 HydrophobicContact CB-CD1 3.92Å
448R72.2Confident86.9Confident94 Ų9454.4 Ų54.436%0.35526%0.262SS..THydrogen-bonded Turntrans-61.7-32.4178.2-173.5178.769104.30.2112.5D117 Y446 H450D117-R448 PolarHBondContact O-NH1 2.79Å; Y446-R448 PolarHBondContact O-N 3.41Å; R448-H450 VanDerWaalsContact C-N 3.31Å
449Q76.1Confident86.7Confident80 Ų8054.3 Ų54.337%0.37426%0.261SS..THydrogen-bonded Turntrans-85.4-7.8-179.3-59.5-175.4-30.500112.4E335 D447 N451E335-Q449 PolarHBondContact OE2-NE2 2.88Å; E335-Q449 PolarHBondContact OE2-OE1 3.22Å; D447-Q449 PolarHBondContact O-N 3.06Å; D447-Q449 PolarHBondContact OD1-N 3.5Å; Q449-N451 HydrophobicContact CB-CB 4.37Å; Q449-N451 VanDerWaalsContact CB-ND2 3.32Å; Q449-N451 WeakPolarHBondContact CB-ND2 3.3Å; Q449-N451 PolarHBondContact O-N 2.61Å; Q449-N451 VanDerWaalsContact O-N 3.15Å; Q449-N451 PolarHBondContact OE1-ND2 3.09Å
450H78.6Confident86.5Confident141 Ų14155.3 Ų55.365%0.65327%0.272SS*.SBendtrans53.527.4-173.6-58.6-65.1000113.7D447 R448D447-H450 PolarHBondContact O-N 3.04Å; D447-H450 VanDerWaalsContact O-N 3.15Å; R448-H450 VanDerWaalsContact C-N 3.31Å
451N83Confident86.4Confident84 Ų8455.2 Ų55.245%0.44927%0.272SS..  trans-79.9-31.9178-73.4-26.9000111.3D447 Q449D447-N451 WeakPolarHBondContact OD2-CA 3.47Å; D447-N451 WeakPolarHBondContact OD2-CB 3.2Å; D447-N451 PolarHBondContact OD2-N 2.82Å; Q449-N451 HydrophobicContact CB-CB 4.37Å; Q449-N451 VanDerWaalsContact CB-ND2 3.32Å; Q449-N451 WeakPolarHBondContact CB-ND2 3.3Å; Q449-N451 PolarHBondContact O-N 2.61Å; Q449-N451 VanDerWaalsContact O-N 3.15Å; Q449-N451 PolarHBondContact OE1-ND2 3.09Å
452H86.6Confident86.4Confident13 Ų1355 Ų556%0.0627%0.272CS..SBendtrans-124.7108.1-176.5-64-75.4000111.2S368 D447 N464 H465 L466S368-H452 PolarHBondContact OG-CE1 2.9Å; S368-H452 PolarHBondContact OG-NE2 2.97Å; S368-H452 VanDerWaalsContact OG-NE2 3.1Å; D447-H452 IonicContact OD2-CD2 3.64Å; D447-H452 PolarHBondContact OD2-N 2.96Å; H452-N464 PolarHBondContact O-ND2 3.25Å; H452-H465 HydrophobicContact CB-CB 4.47Å; H452-H465 AromaticContact ND1-CG 3.68Å; H452-H465 AromaticContact ND1-ND1 3.8Å; H452-L466 HydrophobicContact CB-CD1 4.07Å; H452-L466 HydrophobicContact CB-CG 4.35Å
453N86.9Confident86.7Confident115 Ų11550.2 Ų50.262%0.61525%0.253SS*.  trans-84.4144.5175.2-70.3-39.3000111.5T455N453-T455 PolarHBondContact O-N 3.13Å; N453-T455 PolarHBondContact O-OG1 2.79Å
454W90.6Very high87.6Confident38 Ų3845.4 Ų45.414%0.14423%0.228CC..  trans-59.5126.9165-75.595.2000110.1R442 L445 E462 N464 F467R442-W454 HydrophobicContact CB-CE3 4.4Å; R442-W454 HydrophobicContact CB-CH2 3.95Å; R442-W454 HydrophobicContact CB-CZ2 4.13Å; R442-W454 HydrophobicContact CB-CZ3 4.09Å; R442-W454 VanDerWaalsContact CD-CD2 3.48Å; R442-W454 HydrophobicContact CG-CD2 3.82Å; R442-W454 HydrophobicContact CG-CE3 4.12Å; R442-W454 HydrophobicContact CG-CG 4.43Å; R442-W454 HydrophobicContact CG-CH2 4.05Å; R442-W454 HydrophobicContact CG-CZ2 3.75Å; R442-W454 HydrophobicContact CG-CZ3 4.22Å; R442-W454 VanDerWaalsContact NE-CD1 3.32Å; R442-W454 VanDerWaalsContact NE-CG 3.3Å; L445-W454 HydrophobicContact CB-CZ2 3.63Å; L445-W454 HydrophobicContact CD1-CH2 4.19Å; L445-W454 HydrophobicContact CD1-CZ2 3.91Å; L445-W454 HydrophobicContact CG-CZ2 4.4Å; L445-W454 PolarHBondContact O-NE1 2.74Å; W454-E462 HydrophobicContact CE3-CB 4.14Å; W454-E462 HydrophobicContact CZ3-CB 4.45Å; W454-N464 HydrophobicContact CD2-CB 3.82Å; W454-N464 HydrophobicContact CE3-CB 3.81Å; W454-N464 HydrophobicContact CG-CB 4.45Å; W454-N464 HydrophobicContact CH2-CB 4.01Å; W454-N464 HydrophobicContact CZ2-CB 4.01Å; W454-N464 HydrophobicContact CZ3-CB 3.92Å; W454-N464 PolarHBondContact N-ND2 2.62Å; W454-F467 AromaticContact CE2-CD2 3.98Å; W454-F467 HydrophobicContact CH2-CB 3.63Å; W454-F467 HydrophobicContact CH2-CD2 4.35Å; W454-F467 HydrophobicContact CH2-CG 4.34Å; W454-F467 HydrophobicContact CZ2-CB 3.62Å; W454-F467 AromaticContact CZ2-CD2 3.51Å; W454-F467 HydrophobicContact CZ2-CD2 3.51Å; W454-F467 HydrophobicContact CZ2-CE2 4.41Å; W454-F467 AromaticContact CZ2-CG 3.81Å; W454-F467 HydrophobicContact CZ2-CG 3.81Å
455T91Very high88.3Confident57 Ų5743.9 Ų43.935%0.3522%0.221SC..EExtended strand (participates in β ladder)trans-123143.9-177.3-57.80000109.3N453 E462 F463N453-T455 PolarHBondContact O-N 3.13Å; N453-T455 PolarHBondContact O-OG1 2.79Å; T455-E462 CarbonylContact O-C 3.59Å; T455-E462 WeakPolarHBondContact O-CA 3.16Å; T455-F463 HydrophobicContact CG2-CE1 3.74Å; T455-F463 HydrophobicContact CG2-CZ 3.63Å; T455-F463 PolarHBondContact N-O 3.19Å; T455-F463 VanDerWaalsContact O-CD1 3.32Å; T455-F463 WeakPolarHBondContact O-CD1 3.4Å; T455-F463 PolarHBondContact O-N 2.78Å
456I93Very high88.6Confident111 Ų11144 Ų4457%0.56922%0.222SC*.EExtended strand (participates in β ladder)trans-98.4125.5173.4-61.8171.2000107.7L461 E462I456-L461 WeakPolarHBondContact CA-O 3.26Å; I456-E462 HydrophobicContact CG1-CG 3.81Å
457N96.2Very high89.2Confident7 Ų741.6 Ų41.64%0.03721%0.212CC..  trans-79.8174.9178.287.3-8.8000111.9A459 G460 L461 F463 T557 H584 W586 E588N457-A459 PolarHBondContact O-N 3.39Å; N457-A459 VanDerWaalsContact OD1-CA 3.31Å; N457-A459 WeakPolarHBondContact OD1-CA 3.5Å; N457-A459 WeakPolarHBondContact OD1-CB 3.48Å; N457-A459 PolarHBondContact OD1-N 3.26Å; N457-G460 PolarHBondContact O-N 3.5Å; N457-G460 PolarHBondContact OD1-N 3.17Å; N457-L461 PolarHBondContact N-O 3.4Å; N457-L461 PolarHBondContact OD1-N 3.23Å; N457-F463 HydrophobicContact CB-CD1 3.91Å; N457-F463 HydrophobicContact CB-CE1 3.75Å; N457-T557 VanDerWaalsContact CA-OG1 3.29Å; N457-T557 WeakPolarHBondContact CA-OG1 3.25Å; N457-T557 HydrophobicContact CB-CG2 3.87Å; N457-H584 WeakPolarHBondContact CB-O 3.45Å; N457-H584 PolarHBondContact ND2-O 2.82Å; N457-W586 PolarHBondContact ND2-O 3.19Å; N457-E588 WeakPolarHBondContact CB-OE1 3.41Å
458G93.5Very high89.8Confident14 Ų1441.3 Ų41.314%0.14421%0.211CC..THydrogen-bonded Turntrans-64.1-19.4-179.800000114.1G460 M555 T557 E588 Q648G458-G460 VanDerWaalsContact C-N 3.34Å; G458-M555 WeakPolarHBondContact O-CE 3.47Å; G458-T557 PolarHBondContact N-OG1 2.91Å; G458-E588 PolarHBondContact N-OE1 2.97Å; G458-Q648 WeakPolarHBondContact O-CG 3.47Å; G458-Q648 PolarHBondContact O-NE2 3.32Å
459A94.1Very high91Very high0 Ų036.9 Ų36.90%019%0.194CC..THydrogen-bonded Turntrans-85.1-5.8172.900000113.2N457 W586 E588N457-A459 PolarHBondContact O-N 3.39Å; N457-A459 VanDerWaalsContact OD1-CA 3.31Å; N457-A459 WeakPolarHBondContact OD1-CA 3.5Å; N457-A459 WeakPolarHBondContact OD1-CB 3.48Å; N457-A459 PolarHBondContact OD1-N 3.26Å; A459-W586 WeakPolarHBondContact CB-O 3.22Å; A459-E588 HydrophobicContact CB-CG 4.12Å
460G92.2Very high91.9Very high24 Ų2433 Ų3325%0.24718%0.176CC..SBendtrans86.49.8-176.600000114.6N457 G458N457-G460 PolarHBondContact O-N 3.5Å; N457-G460 PolarHBondContact OD1-N 3.17Å; G458-G460 VanDerWaalsContact C-N 3.34Å
461L94.8Very high92.7Very high0 Ų026.7 Ų26.70%015%0.147CC..  trans-87.4132.6178.7-64.6173.3000111.2V437 I456 N457 F469 W586 K641 V645V437-L461 HydrophobicContact CG1-CD1 3.83Å; I456-L461 WeakPolarHBondContact CA-O 3.26Å; N457-L461 PolarHBondContact N-O 3.4Å; N457-L461 PolarHBondContact OD1-N 3.23Å; L461-F469 HydrophobicContact CB-CD1 4.25Å; L461-F469 HydrophobicContact CB-CE1 3.82Å; L461-F469 HydrophobicContact CD1-CE1 4.02Å; L461-W586 HydrophobicContact CD1-CB 4.27Å; L461-K641 HydrophobicContact CD2-CB 3.79Å; L461-K641 HydrophobicContact CD2-CD 4.08Å; L461-K641 HydrophobicContact CD2-CG 3.93Å; L461-V645 HydrophobicContact CD1-CG2 3.89Å; L461-V645 HydrophobicContact CD2-CG2 3.51Å; L461-V645 HydrophobicContact CG-CG2 3.62Å
462E93.2Very high93.4Very high62 Ų6222.8 Ų22.829%0.2913%0.126SC..EExtended strand (participates in β ladder)trans-76.8132.5170.2-70.6179.9105.800111R442 W454 T455 I456 F469R442-E462 VanDerWaalsContact CD-OE1 3.27Å; R442-E462 WeakPolarHBondContact CD-OE1 3.34Å; R442-E462 IonicContact CZ-OE1 3.22Å; R442-E462 IonicContact NE-OE1 3.55Å; R442-E462 IonicContact NH1-OE1 2.68Å; R442-E462 PolarHBondContact NH1-OE1 3.37Å; W454-E462 HydrophobicContact CE3-CB 4.14Å; W454-E462 HydrophobicContact CZ3-CB 4.45Å; T455-E462 CarbonylContact O-C 3.59Å; T455-E462 WeakPolarHBondContact O-CA 3.16Å; I456-E462 HydrophobicContact CG1-CG 3.81Å; E462-F469 VanDerWaalsContact O-CD1 3.31Å; E462-F469 WeakPolarHBondContact O-CD1 3.24Å
463F94.4Very high93.9Very high1 Ų122.8 Ų22.80%0.00413%0.126CC..EExtended strand (participates in β ladder)trans-138.7162.7174.271.3-89.6000111.7T455 N457 G468 F469 T557 H584T455-F463 HydrophobicContact CG2-CE1 3.74Å; T455-F463 HydrophobicContact CG2-CZ 3.63Å; T455-F463 PolarHBondContact N-O 3.19Å; T455-F463 VanDerWaalsContact O-CD1 3.32Å; T455-F463 WeakPolarHBondContact O-CD1 3.4Å; T455-F463 PolarHBondContact O-N 2.78Å; N457-F463 HydrophobicContact CB-CD1 3.91Å; N457-F463 HydrophobicContact CB-CE1 3.75Å; F463-G468 CarbonylContact C-O 3.36Å; F463-G468 VanDerWaalsContact CA-O 3.3Å; F463-G468 WeakPolarHBondContact CA-O 3.49Å; F463-F469 HydrophobicContact CB-CD1 4.29Å; F463-F469 HydrophobicContact CB-CE1 4.13Å; F463-T557 HydrophobicContact CE1-CG2 3.81Å; F463-T557 HydrophobicContact CZ-CG2 3.9Å; F463-H584 HydrophobicContact CD1-CB 4.22Å; F463-H584 HydrophobicContact CD2-CB 3.69Å; F463-H584 AromaticContact CD2-CD2 3.28Å; F463-H584 WeakPolarHBondContact CD2-CD2 3.48Å; F463-H584 AromaticContact CD2-CE1 3.71Å; F463-H584 AromaticContact CD2-CG 3.24Å; F463-H584 AromaticContact CD2-ND1 3.53Å; F463-H584 AromaticContact CD2-NE2 3.58Å; F463-H584 HydrophobicContact CE1-CB 4.16Å; F463-H584 HydrophobicContact CE2-CB 3.64Å; F463-H584 AromaticContact CE2-CD2 3.93Å; F463-H584 AromaticContact CE2-CE1 3.87Å; F463-H584 AromaticContact CE2-CG 3.39Å; F463-H584 AromaticContact CE2-ND1 3.37Å; F463-H584 WeakPolarHBondContact CE2-ND1 3.31Å; F463-H584 HydrophobicContact CG-CB 3.99Å; F463-H584 AromaticContact CG-CD2 3.8Å; F463-H584 AromaticContact CG-CG 3.9Å; F463-H584 HydrophobicContact CZ-CB 3.87Å
464N94.1Very high94.5Very high0 Ų017.3 Ų17.30%010%0.097CC..BIsolated β-bridgetrans-149.6141.5173.3-172.8-69.3000109.9H452 W454 L466 F467 G468H452-N464 PolarHBondContact O-ND2 3.25Å; W454-N464 HydrophobicContact CD2-CB 3.82Å; W454-N464 HydrophobicContact CE3-CB 3.81Å; W454-N464 HydrophobicContact CG-CB 4.45Å; W454-N464 HydrophobicContact CH2-CB 4.01Å; W454-N464 HydrophobicContact CZ2-CB 4.01Å; W454-N464 HydrophobicContact CZ3-CB 3.92Å; W454-N464 PolarHBondContact N-ND2 2.62Å; N464-L466 PolarHBondContact O-N 3.18Å; N464-L466 VanDerWaalsContact O-N 3.13Å; N464-L466 WeakPolarHBondContact OD1-CB 3.41Å; N464-L466 PolarHBondContact OD1-N 3.11Å; N464-F467 HydrophobicContact CB-CB 4.19Å; N464-F467 HydrophobicContact CB-CD2 4Å; N464-F467 PolarHBondContact O-N 3.13Å; N464-G468 PolarHBondContact N-O 2.74Å; N464-G468 WeakPolarHBondContact O-CA 3.5Å; N464-G468 PolarHBondContact O-N 3.12Å
465H94.1Very high94.8Very high17 Ų1715.6 Ų15.68%0.0799%0.092CC..THydrogen-bonded Turntrans-59.9-21.5179.1-70.577.5000115.2S368 C369 H452 M560 H584S368-H465 WeakPolarHBondContact OG-CB 3.42Å; C369-H465 PolarHBondContact N-O 3.26Å; C369-H465 VanDerWaalsContact O-O 3.09Å; H452-H465 HydrophobicContact CB-CB 4.47Å; H452-H465 AromaticContact ND1-CG 3.68Å; H452-H465 AromaticContact ND1-ND1 3.8Å; H465-M560 WeakPolarHBondContact NE2-CB 3.28Å; H465-M560 PolarHBondContact NE2-N 2.73Å; H465-M560 PolarHBondContact NE2-O 2.57Å; H465-M560 VanDerWaalsContact NE2-O 3.15Å; H465-H584 AromaticContact CD2-CE1 3.51Å; H465-H584 AromaticContact CE1-CE1 3.58Å; H465-H584 AromaticContact CE1-ND1 3.86Å; H465-H584 AromaticContact CG-CE1 3.74Å; H465-H584 AromaticContact ND1-CE1 3.82Å; H465-H584 AromaticContact NE2-CE1 3.38Å; H465-H584 PolarHBondContact NE2-CE1 2.61Å; H465-H584 AromaticContact NE2-ND1 3.73Å
466L92.2Very high95Very high10 Ų1014.5 Ų14.55%0.0528%0.084CC..THydrogen-bonded Turntrans-97.6-34.1178.9-59167.2000111.1N354 T362 D366 S375 D447 H452 N464N354-L466 WeakPolarHBondContact CB-O 3.49Å; N354-L466 PolarHBondContact ND2-O 3.49Å; T362-L466 HydrophobicContact CG2-CB 3.63Å; T362-L466 HydrophobicContact CG2-CD1 3.5Å; T362-L466 HydrophobicContact CG2-CG 4.06Å; D366-L466 HydrophobicContact CB-CD2 4.46Å; S375-L466 PolarHBondContact OG-O 2.85Å; D447-L466 HydrophobicContact CB-CD1 3.92Å; H452-L466 HydrophobicContact CB-CD1 4.07Å; H452-L466 HydrophobicContact CB-CG 4.35Å; N464-L466 PolarHBondContact O-N 3.18Å; N464-L466 VanDerWaalsContact O-N 3.13Å; N464-L466 WeakPolarHBondContact OD1-CB 3.41Å; N464-L466 PolarHBondContact OD1-N 3.11Å
467F93.8Very high95.3Very high0 Ų09.2 Ų9.20%06%0.057CC..THydrogen-bonded Turntrans-105.5-2.2-171.8-55.4-68000114.8V356 T362 S375 L445 W454 N464 F469 G470V356-F467 HydrophobicContact CG1-CE1 4.22Å; V356-F467 HydrophobicContact CG2-CD1 3.68Å; V356-F467 HydrophobicContact CG2-CE1 3.82Å; T362-F467 HydrophobicContact CG2-CD1 4.4Å; T362-F467 HydrophobicContact CG2-CE1 3.5Å; T362-F467 HydrophobicContact CG2-CE2 3.79Å; T362-F467 HydrophobicContact CG2-CZ 3.15Å; S375-F467 VanDerWaalsContact OG-CA 3.31Å; S375-F467 WeakPolarHBondContact OG-CA 3.39Å; S375-F467 PolarHBondContact OG-O 2.9Å; L445-F467 HydrophobicContact CB-CD1 4.19Å; L445-F467 HydrophobicContact CB-CD2 4.09Å; L445-F467 HydrophobicContact CB-CE1 4.16Å; L445-F467 HydrophobicContact CB-CE2 4.08Å; L445-F467 HydrophobicContact CB-CG 4.12Å; L445-F467 HydrophobicContact CB-CZ 4.08Å; L445-F467 HydrophobicContact CD1-CB 4.01Å; L445-F467 HydrophobicContact CD1-CD1 4.01Å; L445-F467 HydrophobicContact CD1-CG 4.02Å; L445-F467 HydrophobicContact CD2-CD1 4.3Å; L445-F467 HydrophobicContact CD2-CE1 4.21Å; L445-F467 HydrophobicContact CG-CD1 4.4Å; W454-F467 AromaticContact CE2-CD2 3.98Å; W454-F467 HydrophobicContact CH2-CB 3.63Å; W454-F467 HydrophobicContact CH2-CD2 4.35Å; W454-F467 HydrophobicContact CH2-CG 4.34Å; W454-F467 HydrophobicContact CZ2-CB 3.62Å; W454-F467 AromaticContact CZ2-CD2 3.51Å; W454-F467 HydrophobicContact CZ2-CD2 3.51Å; W454-F467 HydrophobicContact CZ2-CE2 4.41Å; W454-F467 AromaticContact CZ2-CG 3.81Å; W454-F467 HydrophobicContact CZ2-CG 3.81Å; N464-F467 HydrophobicContact CB-CB 4.19Å; N464-F467 HydrophobicContact CB-CD2 4Å; N464-F467 PolarHBondContact O-N 3.13Å; F467-F469 PolarHBondContact O-N 2.54Å; F467-G470 WeakPolarHBondContact O-CA 3.29Å; F467-G470 PolarHBondContact O-N 3.22Å
468G96.2Very high95.4Very high0 Ų08.9 Ų8.90%06%0.055CC..BIsolated β-bridgetrans54.7-128-167.200000110.8T372 F463 N464 G470T372-G468 WeakPolarHBondContact O-CA 3.38Å; F463-G468 CarbonylContact C-O 3.36Å; F463-G468 VanDerWaalsContact CA-O 3.3Å; F463-G468 WeakPolarHBondContact CA-O 3.49Å; N464-G468 PolarHBondContact N-O 2.74Å; N464-G468 WeakPolarHBondContact O-CA 3.5Å; N464-G468 PolarHBondContact O-N 3.12Å; G468-G470 VanDerWaalsContact C-N 3.3Å
469F96.2Very high95.5Very high0 Ų011.5 Ų11.50%06%0.063CC..THydrogen-bonded Turntrans-85.33.6173.8-69.6-81.3000113.9L373 V437 S440 L461 E462 F463 F467 T583 W586 K641L373-F469 HydrophobicContact CD1-CD2 4.19Å; L373-F469 HydrophobicContact CD1-CE2 4.15Å; L373-F469 WeakPolarHBondContact O-CD2 3.23Å; L373-F469 PolarHBondContact O-N 2.82Å; V437-F469 HydrophobicContact CB-CD2 4.18Å; V437-F469 HydrophobicContact CB-CE2 4.48Å; V437-F469 HydrophobicContact CB-CG 4.34Å; V437-F469 HydrophobicContact CG1-CD1 3.85Å; V437-F469 HydrophobicContact CG1-CD2 3.97Å; V437-F469 HydrophobicContact CG1-CE1 3.93Å; V437-F469 HydrophobicContact CG1-CE2 4.05Å; V437-F469 HydrophobicContact CG1-CG 3.87Å; V437-F469 HydrophobicContact CG1-CZ 4.03Å; V437-F469 HydrophobicContact CG2-CD2 3.64Å; V437-F469 HydrophobicContact CG2-CE2 3.75Å; V437-F469 HydrophobicContact CG2-CG 4.29Å; V437-F469 HydrophobicContact CG2-CZ 4.47Å; S440-F469 WeakPolarHBondContact CB-O 2.93Å; L461-F469 HydrophobicContact CB-CD1 4.25Å; L461-F469 HydrophobicContact CB-CE1 3.82Å; L461-F469 HydrophobicContact CD1-CE1 4.02Å; E462-F469 VanDerWaalsContact O-CD1 3.31Å; E462-F469 WeakPolarHBondContact O-CD1 3.24Å; F463-F469 HydrophobicContact CB-CD1 4.29Å; F463-F469 HydrophobicContact CB-CE1 4.13Å; F467-F469 PolarHBondContact O-N 2.54Å; F469-T583 WeakPolarHBondContact CZ-O 3.37Å; F469-W586 HydrophobicContact CE1-CB 4.39Å; F469-W586 HydrophobicContact CE2-CB 4.26Å; F469-W586 HydrophobicContact CZ-CB 3.6Å; F469-W586 HydrophobicContact CZ-CG 4.38Å; F469-K641 PolarHBondContact O-NZ 2.91Å
470G95.5Very high95.7Very high0 Ų011.5 Ų11.50%06%0.063CC..  trans118-176.1178.900000113.9A374 S375 S440 K441 F467 G468A374-G470 WeakPolarHBondContact CA-O 3.43Å; A374-G470 WeakPolarHBondContact CB-O 3.1Å; S375-G470 PolarHBondContact N-O 3Å; S440-G470 WeakPolarHBondContact CB-O 3.49Å; S440-G470 PolarHBondContact OG-O 2.8Å; K441-G470 CarbonylContact O-C 3.49Å; K441-G470 VanDerWaalsContact O-CA 3.31Å; K441-G470 WeakPolarHBondContact O-CA 3.4Å; F467-G470 WeakPolarHBondContact O-CA 3.29Å; F467-G470 PolarHBondContact O-N 3.22Å; G468-G470 VanDerWaalsContact C-N 3.3Å
471V95.6Very high96Very high8 Ų810.4 Ų10.45%0.0485%0.051CC..BIsolated β-bridgetrans-72.8137.9178167.40000110.9L168 V356 S375 F377 S440 K441 L445L168-V471 HydrophobicContact CD2-CG1 4.48Å; V356-V471 HydrophobicContact CB-CG2 4.25Å; V356-V471 HydrophobicContact CG2-CG2 3.64Å; S375-V471 CarbonylContact O-C 3.56Å; S375-V471 WeakPolarHBondContact O-CA 3.32Å; F377-V471 HydrophobicContact CE1-CG2 4.47Å; F377-V471 HydrophobicContact CE2-CG1 3.68Å; F377-V471 HydrophobicContact CZ-CG1 3.65Å; F377-V471 HydrophobicContact CZ-CG2 4.34Å; S440-V471 CarbonylContact C-O 3.54Å; S440-V471 WeakPolarHBondContact CA-O 3.3Å; K441-V471 PolarHBondContact N-O 2.96Å; K441-V471 PolarHBondContact O-N 2.75Å; L445-V471 HydrophobicContact CD1-CB 4.41Å; L445-V471 HydrophobicContact CD1-CG2 3.84Å; L445-V471 HydrophobicContact CD2-CG2 3.8Å; L445-V471 HydrophobicContact CG-CG2 4.39Å
472L97.9Very high96.1Very high2 Ų214.2 Ų14.21%0.017%0.068CC..  trans-58.9136.4175.8-67-178.7000112.1L168 A374 S375 T376 A413 V416 F417 T436 M477L168-L472 HydrophobicContact CD2-CB 4.32Å; A374-L472 HydrophobicContact CB-CD2 3.82Å; A374-L472 HydrophobicContact CB-CG 4.22Å; S375-L472 PolarHBondContact O-N 3.06Å; T376-L472 HydrophobicContact CG2-CB 4.12Å; T376-L472 HydrophobicContact CG2-CD1 3.6Å; T376-L472 HydrophobicContact CG2-CG 3.9Å; A413-L472 HydrophobicContact CB-CD1 3.5Å; V416-L472 HydrophobicContact CB-CD1 4.13Å; V416-L472 HydrophobicContact CG1-CB 4.39Å; V416-L472 HydrophobicContact CG1-CD1 4.29Å; V416-L472 HydrophobicContact CG2-CB 4.49Å; V416-L472 HydrophobicContact CG2-CD1 4.39Å; F417-L472 HydrophobicContact CE1-CD1 3.99Å; F417-L472 HydrophobicContact CE1-CD2 4.23Å; F417-L472 HydrophobicContact CZ-CD1 4.07Å; T436-L472 HydrophobicContact CG2-CD2 3.66Å; L472-M477 HydrophobicContact CD2-CE 3.94Å
473D97.1Very high96.2Very high12 Ų1215.4 Ų15.46%0.0647%0.072CC..  trans-114105.7171.5-172.1-50.7000109.5N169 K441 G475 D476 M477N169-D473 PolarHBondContact ND2-OD1 3.1Å; N169-D473 PolarHBondContact ND2-OD2 3.36Å; K441-D473 HydrophobicContact CD-CB 4.28Å; K441-D473 VanDerWaalsContact CE-OD2 3.25Å; K441-D473 WeakPolarHBondContact CE-OD2 3.34Å; K441-D473 IonicContact NZ-OD2 2.7Å; K441-D473 PolarHBondContact NZ-OD2 3.16Å; D473-G475 VanDerWaalsContact C-N 3.32Å; D473-G475 PolarHBondContact O-N 3.15Å; D473-G475 WeakPolarHBondContact OD1-CA 3.38Å; D473-G475 PolarHBondContact OD1-N 3.28Å; D473-D476 HydrophobicContact CB-CB 4.24Å; D473-D476 PolarHBondContact OD1-N 3.02Å; D473-M477 WeakPolarHBondContact O-CB 3.4Å; D473-M477 PolarHBondContact O-N 2.98Å
474A98.5Very high96.3Very high0 Ų016 Ų160%08%0.075CC..Hα-helixtrans-64.6-36.5-177.300000112.6L168 V170 A173 V416 L419 V478L168-A474 WeakPolarHBondContact O-CB 3.13Å; L168-A474 PolarHBondContact O-N 2.99Å; V170-A474 HydrophobicContact CG1-CB 4.18Å; A173-A474 HydrophobicContact CB-CB 4.26Å; V416-A474 HydrophobicContact CG1-CB 4.03Å; V416-A474 HydrophobicContact CG2-CB 4.11Å; L419-A474 HydrophobicContact CD1-CB 3.94Å; A474-V478 VanDerWaalsContact O-CB 3.32Å; A474-V478 WeakPolarHBondContact O-CB 3.49Å; A474-V478 VanDerWaalsContact O-CG2 3.28Å; A474-V478 WeakPolarHBondContact O-CG2 3.47Å; A474-V478 PolarHBondContact O-N 3.42Å
475G97.1Very high96.4Very high3 Ų322 Ų223%0.03110%0.101CC..Hα-helixtrans-63.4-52.2179.300000112.3D473 H479D473-G475 VanDerWaalsContact C-N 3.32Å; D473-G475 PolarHBondContact O-N 3.15Å; D473-G475 WeakPolarHBondContact OD1-CA 3.38Å; D473-G475 PolarHBondContact OD1-N 3.28Å; G475-H479 VanDerWaalsContact O-CB 3.3Å; G475-H479 WeakPolarHBondContact O-CB 3.18Å; G475-H479 PolarHBondContact O-N 3.48Å
476D96Very high96.6Very high34 Ų3424.7 Ų24.718%0.18212%0.118CC..Hα-helixtrans-69.9-36.8179.9-72.9-8.4000111.3T439 K441 D473 H479 L480 I638T439-D476 HydrophobicContact CG2-CB 4.39Å; K441-D476 WeakPolarHBondContact CE-OD2 3.29Å; K441-D476 IonicContact NZ-OD2 3.2Å; K441-D476 PolarHBondContact NZ-OD2 3.04Å; D473-D476 HydrophobicContact CB-CB 4.24Å; D473-D476 PolarHBondContact OD1-N 3.02Å; D476-H479 PolarHBondContact O-N 3.38Å; D476-L480 VanDerWaalsContact O-CB 3.29Å; D476-L480 WeakPolarHBondContact O-CB 3.38Å; D476-L480 PolarHBondContact O-N 3.22Å; D476-I638 HydrophobicContact CB-CG2 4.45Å
477M98.2Very high96.8Very high0 Ų024.5 Ų24.50%012%0.118CC..Hα-helixtrans-61.2-49.6174.1-172.9170.7-71.300111.8V416 F417 A420 L435 T439 L472 D473 H479 L480 A481V416-M477 HydrophobicContact CG1-SD 3.77Å; F417-M477 HydrophobicContact CD1-CE 4.38Å; F417-M477 HydrophobicContact CD1-SD 3.81Å; F417-M477 HydrophobicContact CE1-CE 4.04Å; F417-M477 HydrophobicContact CE1-SD 4.08Å; A420-M477 HydrophobicContact CB-CG 3.85Å; A420-M477 HydrophobicContact CB-SD 3.96Å; L435-M477 HydrophobicContact CB-CE 4.25Å; L435-M477 HydrophobicContact CB-CG 4.25Å; T439-M477 WeakPolarHBondContact OG1-CE 3.47Å; L472-M477 HydrophobicContact CD2-CE 3.94Å; D473-M477 WeakPolarHBondContact O-CB 3.4Å; D473-M477 PolarHBondContact O-N 2.98Å; M477-H479 VanDerWaalsContact C-N 3.32Å; M477-H479 PolarHBondContact O-N 3.31Å; M477-L480 PolarHBondContact O-N 3.48Å; M477-A481 WeakPolarHBondContact O-CB 3.27Å; M477-A481 PolarHBondContact O-N 2.81Å
478V98.6Very high97Very high0 Ų025.3 Ų25.30%012%0.123CC..Hα-helixtrans-61.1-42.1175.2163.50000111.3A173 I178 L419 A423 A474 A481 K482A173-V478 HydrophobicContact CB-CB 4.38Å; A173-V478 HydrophobicContact CB-CG2 3.9Å; I178-V478 HydrophobicContact CB-CG1 4.22Å; I178-V478 HydrophobicContact CG1-CG1 3.89Å; I178-V478 HydrophobicContact CG2-CG1 4.25Å; I178-V478 HydrophobicContact CG2-CG2 3.97Å; L419-V478 HydrophobicContact CB-CG2 3.76Å; A423-V478 HydrophobicContact CB-CB 4.45Å; A423-V478 HydrophobicContact CB-CG1 3.9Å; A423-V478 HydrophobicContact CB-CG2 4.43Å; A474-V478 VanDerWaalsContact O-CB 3.32Å; A474-V478 WeakPolarHBondContact O-CB 3.49Å; A474-V478 VanDerWaalsContact O-CG2 3.28Å; A474-V478 WeakPolarHBondContact O-CG2 3.47Å; A474-V478 PolarHBondContact O-N 3.42Å; V478-A481 PolarHBondContact O-N 3.41Å; V478-K482 WeakPolarHBondContact O-CG 3.14Å; V478-K482 PolarHBondContact O-N 2.85Å
479H96.8Very high96.9Very high69 Ų6932.2 Ų32.232%0.31916%0.155SC..Hα-helixtrans-68.1-37.9-177.4-165.556.3000112.2G475 D476 M477 I638G475-H479 VanDerWaalsContact O-CB 3.3Å; G475-H479 WeakPolarHBondContact O-CB 3.18Å; G475-H479 PolarHBondContact O-N 3.48Å; D476-H479 PolarHBondContact O-N 3.38Å; M477-H479 VanDerWaalsContact C-N 3.32Å; M477-H479 PolarHBondContact O-N 3.31Å; H479-I638 HydrophobicContact CB-CG2 3.94Å; H479-I638 WeakPolarHBondContact CD2-CD1 3.29Å; H479-I638 WeakPolarHBondContact CD2-CG1 3.49Å; H479-I638 VanDerWaalsContact CD2-CG2 3.48Å; H479-I638 WeakPolarHBondContact CD2-CG2 3.3Å; H479-I638 WeakPolarHBondContact NE2-CD1 3.33Å
480L97.4Very high96.9Very high0 Ų035.1 Ų35.10%017%0.166CC..Hα-helixtrans-74.2-40.7174.9-175.257.5000112L435 L438 T439 D476 M477 K482 K483 W484 T635 I638 A639 L642L435-L480 HydrophobicContact CD2-CB 3.96Å; L435-L480 HydrophobicContact CD2-CD2 3.63Å; L435-L480 HydrophobicContact CD2-CG 3.56Å; L438-L480 HydrophobicContact CB-CD2 4.31Å; L438-L480 HydrophobicContact CD1-CD2 4.5Å; T439-L480 HydrophobicContact CG2-CB 4.23Å; T439-L480 HydrophobicContact CG2-CD2 3.66Å; D476-L480 VanDerWaalsContact O-CB 3.29Å; D476-L480 WeakPolarHBondContact O-CB 3.38Å; D476-L480 PolarHBondContact O-N 3.22Å; M477-L480 PolarHBondContact O-N 3.48Å; L480-K482 VanDerWaalsContact C-N 3.3Å; L480-K482 PolarHBondContact O-N 3.33Å; L480-K483 CarbonylContact O-C 3.58Å; L480-K483 PolarHBondContact O-N 3.15Å; L480-W484 HydrophobicContact CD1-CE3 4.16Å; L480-W484 HydrophobicContact CD1-CZ3 4.37Å; L480-W484 HydrophobicContact CD2-CE3 4.2Å; L480-W484 HydrophobicContact CD2-CZ3 3.9Å; L480-W484 HydrophobicContact CG-CE3 3.84Å; L480-W484 HydrophobicContact CG-CZ3 4.06Å; L480-W484 PolarHBondContact O-N 3.14Å; L480-T635 HydrophobicContact CD1-CG2 4.04Å; L480-I638 HydrophobicContact CB-CG2 4.23Å; L480-A639 HydrophobicContact CD2-CB 3.82Å; L480-L642 HydrophobicContact CD1-CD2 4.45Å
481A98.1Very high97Very high0 Ų037.2 Ų37.20%018%0.175CC..Hα-helixtrans-53.4-44.2176.800000112.4A420 A423 Q424 L427 L435 M477 V478 K483 W484A420-A481 HydrophobicContact CB-CB 4.4Å; A423-A481 HydrophobicContact CB-CB 4.28Å; Q424-A481 HydrophobicContact CB-CB 4.41Å; Q424-A481 WeakPolarHBondContact CB-O 3.43Å; L427-A481 HydrophobicContact CD1-CB 3.97Å; L435-A481 HydrophobicContact CD1-CB 4.12Å; M477-A481 WeakPolarHBondContact O-CB 3.27Å; M477-A481 PolarHBondContact O-N 2.81Å; V478-A481 PolarHBondContact O-N 3.41Å; A481-K483 PolarHBondContact O-N 3.21Å; A481-K483 VanDerWaalsContact O-N 3.1Å; A481-W484 VanDerWaalsContact O-CB 3.25Å; A481-W484 WeakPolarHBondContact O-CB 3.28Å; A481-W484 PolarHBondContact O-N 3.47Å
482K97Very high97.1Very high81 Ų8141 Ų4135%0.35219%0.192SC..THydrogen-bonded Turntrans-57.9-26.5177.2-73.2174.1179.5175.50114.2A423 V478 L480A423-K482 HydrophobicContact CB-CG 4Å; V478-K482 WeakPolarHBondContact O-CG 3.14Å; V478-K482 PolarHBondContact O-N 2.85Å; L480-K482 VanDerWaalsContact C-N 3.3Å; L480-K482 PolarHBondContact O-N 3.33Å
483K96Very high97.1Very high86 Ų8641 Ų4137%0.37419%0.192SC..THydrogen-bonded Turntrans-107.53.6-179.1-59.6-177.7-178.7-178.40112.2L480 A481 T635 I638L480-K483 CarbonylContact O-C 3.58Å; L480-K483 PolarHBondContact O-N 3.15Å; A481-K483 PolarHBondContact O-N 3.21Å; A481-K483 VanDerWaalsContact O-N 3.1Å; K483-T635 HydrophobicContact CB-CG2 3.91Å; K483-T635 HydrophobicContact CD-CG2 3.84Å; K483-I638 HydrophobicContact CD-CD1 3.88Å
484W97Very high97.2Very high15 Ų1545.4 Ų45.46%0.05722%0.215CC..  trans-72146.9-173.4-164.5-100.9000111.1L427 D431 H434 L435 L438 L480 A481 V487 Y628 L631L427-W484 HydrophobicContact CD2-CB 3.91Å; L427-W484 HydrophobicContact CD2-CG 3.77Å; D431-W484 PolarHBondContact OD1-NE1 3.02Å; H434-W484 HydrophobicContact CB-CH2 3.77Å; H434-W484 HydrophobicContact CB-CZ2 3.57Å; L435-W484 HydrophobicContact CD2-CD2 3.86Å; L435-W484 HydrophobicContact CD2-CE3 3.46Å; L435-W484 VanDerWaalsContact CD2-CE3 3.46Å; L435-W484 HydrophobicContact CD2-CG 4.45Å; L435-W484 HydrophobicContact CD2-CH2 4.44Å; L435-W484 HydrophobicContact CD2-CZ3 3.79Å; L435-W484 HydrophobicContact CG-CD2 4.18Å; L435-W484 HydrophobicContact CG-CE3 4.21Å; L435-W484 HydrophobicContact CG-CZ3 4.44Å; L438-W484 HydrophobicContact CD1-CH2 3.58Å; L438-W484 HydrophobicContact CD1-CZ3 3.76Å; L480-W484 HydrophobicContact CD1-CE3 4.16Å; L480-W484 HydrophobicContact CD1-CZ3 4.37Å; L480-W484 HydrophobicContact CD2-CE3 4.2Å; L480-W484 HydrophobicContact CD2-CZ3 3.9Å; L480-W484 HydrophobicContact CG-CE3 3.84Å; L480-W484 HydrophobicContact CG-CZ3 4.06Å; L480-W484 PolarHBondContact O-N 3.14Å; A481-W484 VanDerWaalsContact O-CB 3.25Å; A481-W484 WeakPolarHBondContact O-CB 3.28Å; A481-W484 PolarHBondContact O-N 3.47Å; W484-V487 HydrophobicContact CZ2-CG1 3.85Å; W484-Y628 HydrophobicContact CH2-CD1 4.17Å; W484-Y628 AromaticContact CH2-CE1 3.94Å; W484-Y628 HydrophobicContact CH2-CE1 3.94Å; W484-L631 HydrophobicContact CE3-CD1 3.95Å; W484-L631 HydrophobicContact CE3-CD2 4.44Å; W484-L631 HydrophobicContact CH2-CD1 4.19Å; W484-L631 HydrophobicContact CZ3-CD1 3.64Å
485K95.4Very high97.1Very high126 Ų12645.8 Ų45.855%0.54822%0.218SC..  trans-126.7133.4168-69.7-178.9179.31740106.5V487 H630 L631K485-V487 PolarHBondContact O-N 3.07Å; K485-H630 HydrophobicContact CD-CB 3.98Å; K485-L631 HydrophobicContact CB-CD2 4.39Å
486T97.1Very high97.2Very high72 Ų7246.4 Ų46.444%0.44222%0.224SC..PPolyproline II helixtrans-53.8136.1-175.5-670000111.9T428 D431T428-T486 HydrophobicContact CG2-CG2 3.82Å; D431-T486 VanDerWaalsContact OD1-CA 3.23Å; D431-T486 WeakPolarHBondContact OD1-CA 3.19Å; D431-T486 WeakPolarHBondContact OD2-CB 3.46Å; D431-T486 WeakPolarHBondContact OD2-CG2 3.42Å; D431-T486 PolarHBondContact OD2-OG1 3.5Å
487V97.6Very high97.3Very high7 Ų747.8 Ų47.84%0.04223%0.234CC..PPolyproline II helixtrans-64.5154.4177.4-63.60000111.2R430 D431 H434 W484 K485 P627R430-V487 HydrophobicContact CB-CG2 4.17Å; D431-V487 PolarHBondContact OD1-N 3.16Å; H434-V487 HydrophobicContact CB-CG1 4.49Å; W484-V487 HydrophobicContact CZ2-CG1 3.85Å; K485-V487 PolarHBondContact O-N 3.07Å; V487-P627 HydrophobicContact CB-CB 4.38Å; V487-P627 HydrophobicContact CG1-CB 4.15Å
488P96.9Very high97.3Very high17 Ų1749.7 Ų49.711%0.1124%0.242CC..PPolyproline II helixtrans-57.7164.4176-2434.1000113.5R430 T623 Q625R430-P488 PolarHBondContact NH1-O 2.94Å; R430-P488 PolarHBondContact NH2-O 2.94Å; R430-P488 VanDerWaalsContact NH2-O 3.12Å; P488-T623 HydrophobicContact CB-CG2 4.09Å; P488-T623 HydrophobicContact CG-CG2 4.49Å; P488-T623 WeakPolarHBondContact O-CG2 3.43Å; P488-Q625 HydrophobicContact CB-CB 3.99Å; P488-Q625 HydrophobicContact CG-CB 3.8Å
489E95.5Very high97.3Very high145 Ų14555.2 Ų55.268%0.67827%0.272SS*.PPolyproline II helixtrans-51.2144177.1-71.4-60.6157.200113.2F491E489-F491 HydrophobicContact CB-CE2 4.05Å; E489-F491 HydrophobicContact CB-CZ 4.1Å; E489-F491 WeakPolarHBondContact O-CD2 3.44Å; E489-F491 WeakPolarHBondContact O-CE2 3.17Å
490R95.6Very high97.3Very high61 Ų6153.4 Ų53.423%0.2327%0.272CS..EExtended strand (participates in β ladder)trans-85.7135179.1-157.2-177.953.771.81.2109.8R430 H621 G622R430-R490 VanDerWaalsContact NH1-N 3.16Å; R490-H621 PolarHBondContact NH1-ND1 3.01Å; R490-H621 VanDerWaalsContact NH1-ND1 3.15Å; R490-G622 WeakPolarHBondContact CA-O 3.3Å
491F97.7Very high97.3Very high44 Ų4461.6 Ų61.619%0.19330%0.303CS..EExtended strand (participates in β ladder)trans-118.1165.8169.8-60.3-76.6000110.6E489 I524 Q526 V527 H621 G622 Q624E489-F491 HydrophobicContact CB-CE2 4.05Å; E489-F491 HydrophobicContact CB-CZ 4.1Å; E489-F491 WeakPolarHBondContact O-CD2 3.44Å; E489-F491 WeakPolarHBondContact O-CE2 3.17Å; F491-I524 WeakPolarHBondContact CD1-O 3.43Å; F491-Q526 WeakPolarHBondContact CB-O 3.45Å; F491-V527 HydrophobicContact CB-CG2 4.04Å; F491-H621 WeakPolarHBondContact O-CA 3.2Å; F491-G622 PolarHBondContact N-O 3.43Å; F491-G622 PolarHBondContact O-N 3.44Å; F491-G622 VanDerWaalsContact O-N 3.15Å; F491-Q624 HydrophobicContact CD2-CB 3.92Å; F491-Q624 HydrophobicContact CE2-CB 3.94Å
492H97.5Very high97.3Very high86 Ų8666.3 Ų66.340%0.39832%0.323SS..EExtended strand (participates in β ladder)trans-136.514317069.5-72.7000109.6N525 V619 V620H492-N525 CarbonylContact C-O 3.49Å; H492-N525 WeakPolarHBondContact O-CB 3.42Å; H492-V619 HydrophobicContact CB-CG1 4.46Å; H492-V620 CarbonylContact C-O 3.59Å; H492-V620 VanDerWaalsContact CA-O 3.27Å; H492-V620 WeakPolarHBondContact CA-O 3.18Å
493C98.5Very high97.3Very high2 Ų265.1 Ų65.11%0.01432%0.32CS..EExtended strand (participates in β ladder)trans-125.7129.6176177.40000109.1A495 C519 N525 V527 V619 V620C493-A495 VanDerWaalsContact C-N 3.26Å; C493-A495 PolarHBondContact O-N 2.73Å; C493-C519 HydrophobicContact CB-CB 3.8Å; C493-C519 WeakPolarHBondContact CB-SG 3.29Å; C493-C519 WeakPolarHBondContact SG-CB 3.34Å; C493-C519 PolarHBondContact SG-N 3.06Å; C493-C519 CovalentContact SG-SG 2.04Å; C493-C519 PolarHBondContact SG-SG 2.91Å; C493-N525 WeakPolarHBondContact CB-O 3.5Å; C493-V527 HydrophobicContact CB-CG2 4.25Å; C493-V619 WeakPolarHBondContact O-CA 3.21Å; C493-V620 HydrophobicContact CB-CG2 3.75Å; C493-V620 PolarHBondContact N-O 2.89Å; C493-V620 PolarHBondContact O-N 3.45Å
494I98.4Very high97.4Very high105 Ų10561 Ų6154%0.53830%0.302SS..EExtended strand (participates in β ladder)trans-73.891.4161.8-58.9174.9000105.9G496 I617 L618 V619I494-G496 PolarHBondContact O-N 3.49Å; I494-I617 HydrophobicContact CG2-CG2 3.85Å; I494-L618 CarbonylContact C-O 3.52Å; I494-V619 HydrophobicContact CG1-CG2 4.46Å
495A97.5Very high97.4Very high8 Ų865.3 Ų65.37%0.06632%0.318CS..EExtended strand (participates in β ladder)trans-67.6-26.1-172.300000112.5C493 T516 L618 V620C493-A495 VanDerWaalsContact C-N 3.26Å; C493-A495 PolarHBondContact O-N 2.73Å; A495-T516 WeakPolarHBondContact CA-OG1 3.48Å; A495-T516 HydrophobicContact CB-CG2 3.97Å; A495-T516 WeakPolarHBondContact CB-OG1 3.41Å; A495-T516 WeakPolarHBondContact O-CB 3.21Å; A495-T516 PolarHBondContact O-OG1 3.23Å; A495-L618 HydrophobicContact CB-CB 4.34Å; A495-L618 HydrophobicContact CB-CD2 3.76Å; A495-L618 HydrophobicContact CB-CG 3.9Å; A495-L618 PolarHBondContact N-O 3.3Å; A495-V620 HydrophobicContact CB-CG1 4.22Å; A495-V620 HydrophobicContact CB-CG2 4.19Å
496G97.9Very high97.4Very high16 Ų1661.9 Ų61.917%0.16531%0.306CS..EExtended strand (participates in β ladder)trans178.6168.4173.500000112.4I494 L618I494-G496 PolarHBondContact O-N 3.49Å; G496-L618 PolarHBondContact O-N 3.19Å
497T98.4Very high97.3Very high63 Ų6361.8 Ų61.839%0.38732%0.319SS..EExtended strand (participates in β ladder)trans-143.1132.5177.8-59.30000110.3N499 W616 I617T497-N499 WeakPolarHBondContact CG2-ND2 3.33Å; T497-W616 CarbonylContact C-O 3.47Å; T497-W616 WeakPolarHBondContact CA-O 3.4Å; T497-I617 HydrophobicContact CG2-CG1 3.82Å
498F98.4Very high97.2Very high40 Ų4067.5 Ų67.518%0.17535%0.346CS..EExtended strand (participates in β ladder)trans-106.9122.7167.1171.4-97.1000109.2G500 K502 L512 L613 E615 W616F498-G500 WeakPolarHBondContact CE1-O 3.48Å; F498-K502 HydrophobicContact CE1-CG 4.13Å; F498-K502 HydrophobicContact CE2-CG 4.49Å; F498-K502 HydrophobicContact CZ-CG 3.63Å; F498-L512 HydrophobicContact CD1-CD1 3.85Å; F498-L512 HydrophobicContact CD2-CD2 3.95Å; F498-L512 HydrophobicContact CE1-CD1 4.09Å; F498-L512 HydrophobicContact CE1-CD2 4.45Å; F498-L512 HydrophobicContact CE2-CD2 3.9Å; F498-L512 HydrophobicContact CG-CD1 4.13Å; F498-L512 HydrophobicContact CG-CD2 4.27Å; F498-L512 HydrophobicContact CZ-CD2 4.17Å; F498-L613 HydrophobicContact CD1-CD2 4.06Å; F498-L613 HydrophobicContact CE1-CD2 4.03Å; F498-L613 HydrophobicContact CE1-CG 4.47Å; F498-E615 WeakPolarHBondContact O-CA 3.27Å; F498-W616 HydrophobicContact CB-CB 4.31Å; F498-W616 HydrophobicContact CB-CE3 4.35Å; F498-W616 PolarHBondContact N-O 3.41Å; F498-W616 PolarHBondContact O-N 3.46Å
499N97.9Very high97.3Very high117 Ų11769.3 Ų69.363%0.62636%0.357SS*.EExtended strand (participates in β ladder)trans-120.7114.7170.5-73-56.9000108.4T497T497-N499 WeakPolarHBondContact CG2-ND2 3.33Å
500G96.7Very high97.3Very high30 Ų3063.2 Ų63.231%0.30933%0.329SS..EExtended strand (participates in β ladder)trans164.2164.7-178.200000112.7F498 T614F498-G500 WeakPolarHBondContact CE1-O 3.48Å; G500-T614 PolarHBondContact N-O 3.07Å; G500-T614 CarbonylContact O-C 3.38Å; G500-T614 VanDerWaalsContact O-CA 3.24Å; G500-T614 WeakPolarHBondContact O-CA 3.21Å; G500-T614 VanDerWaalsContact O-O 3.08Å
501R97.8Very high97.5Very high173 Ų17366.3 Ų66.365%0.65335%0.345SS*.EExtended strand (participates in β ladder)trans-93.3116.6-177.5-173.2172.5172.2-100.92.6111I612 L613R501-I612 HydrophobicContact CG-CG2 3.76Å; R501-L613 WeakPolarHBondContact CA-O 3.34Å
502K98.1Very high97.5Very high99 Ų9964.9 Ų64.943%0.4334%0.339SS..EExtended strand (participates in β ladder)trans-123.5144.7170.7-69.6-74.9-172.9173.30110F498 I510 L512 I612 L613F498-K502 HydrophobicContact CE1-CG 4.13Å; F498-K502 HydrophobicContact CE2-CG 4.49Å; F498-K502 HydrophobicContact CZ-CG 3.63Å; K502-I510 HydrophobicContact CB-CD1 3.68Å; K502-I510 HydrophobicContact CB-CG2 4.44Å; K502-L512 HydrophobicContact CG-CD2 4.32Å; K502-I612 CarbonylContact O-C 3.08Å; K502-I612 WeakPolarHBondContact O-CA 3.37Å; K502-L613 HydrophobicContact CB-CB 4.46Å; K502-L613 PolarHBondContact N-O 3.05Å; K502-L613 PolarHBondContact O-N 2.99Å
503I98Very high97.5Very high56 Ų5666.3 Ų66.329%0.28735%0.346SS..EExtended strand (participates in β ladder)trans-119.1118.6-178.2-52.9178000108.2R505 I510 Y610 A611 I612I503-R505 HydrophobicContact CG2-CG 4.22Å; I503-I510 WeakPolarHBondContact O-CG2 3.41Å; I503-Y610 HydrophobicContact CG2-CD2 4.43Å; I503-A611 CarbonylContact C-O 3.57Å; I503-A611 VanDerWaalsContact CA-O 3.29Å; I503-A611 WeakPolarHBondContact CA-O 3.23Å; I503-I612 HydrophobicContact CG1-CG1 4.44Å
504A97.6Very high97.5Very high0 Ų067.2 Ų67.20%035%0.35CS..EExtended strand (participates in β ladder)trans-92141.3165.800000109.2I510 I598 Y610 A611A504-I510 HydrophobicContact CB-CG1 4.29Å; A504-I510 HydrophobicContact CB-CG2 4.2Å; A504-I598 HydrophobicContact CB-CG2 4.43Å; A504-Y610 CarbonylContact O-C 3.55Å; A504-Y610 VanDerWaalsContact O-CA 3.25Å; A504-Y610 WeakPolarHBondContact O-CA 3.41Å; A504-Y610 WeakPolarHBondContact O-CB 3.41Å; A504-A611 HydrophobicContact CB-CB 4.46Å; A504-A611 PolarHBondContact N-O 3.18Å; A504-A611 PolarHBondContact O-N 3.25Å
505R97.7Very high97.5Very high104 Ų10468.2 Ų68.239%0.39236%0.357SS..EExtended strand (participates in β ladder)trans-127.7165.3173.6-58.9-175.1175.6-74.70.4109.4I503 G507 Q508I503-R505 HydrophobicContact CG2-CG 4.22Å; R505-G507 PolarHBondContact O-N 3.02Å; R505-Q508 HydrophobicContact CB-CB 4.22Å; R505-Q508 PolarHBondContact N-O 3.25Å; R505-Q508 VanDerWaalsContact N-O 3.16Å; R505-Q508 CarbonylContact O-C 3.54Å; R505-Q508 PolarHBondContact O-N 2.82Å
506L95.1Very high97.5Very high54 Ų5468.4 Ų68.428%0.28336%0.357SS..THydrogen-bonded Turntrans-54.8126.7173.8-167.664.9000110.5Q508 L600 D601L506-Q508 PolarHBondContact O-N 2.86Å; L506-L600 HydrophobicContact CD1-CB 4.25Å; L506-D601 VanDerWaalsContact CD1-O 3.25Å; L506-D601 WeakPolarHBondContact CD1-O 3.3Å
507G94.4Very high97.5Very high71 Ų7171.7 Ų71.773%0.73237%0.371SS*.THydrogen-bonded Turntrans70.41.5-176.100000115.8R505R505-G507 PolarHBondContact O-N 3.02Å
508Q96.7Very high97.4Very high126 Ų12668.7 Ų68.759%0.58935%0.352SS*.BIsolated β-bridgetrans-129.374178.7-61178.9-3.900109.6R505 L506R505-Q508 HydrophobicContact CB-CB 4.22Å; R505-Q508 PolarHBondContact N-O 3.25Å; R505-Q508 VanDerWaalsContact N-O 3.16Å; R505-Q508 CarbonylContact O-C 3.54Å; R505-Q508 PolarHBondContact O-N 2.82Å; L506-Q508 PolarHBondContact O-N 2.86Å
509P97.3Very high97.4Very high55 Ų5568.1 Ų68.136%0.35735%0.353SS..  trans-66.4154.6176.629.3-34.5000111.2F511 T597 I598P509-F511 HydrophobicContact CB-CE2 4.4Å; P509-F511 HydrophobicContact CB-CZ 4.34Å; P509-F511 HydrophobicContact CG-CE2 3.83Å; P509-F511 HydrophobicContact CG-CZ 3.75Å; P509-T597 HydrophobicContact CB-CG2 4.22Å; P509-I598 CarbonylContact C-O 3.54Å; P509-I598 VanDerWaalsContact CA-O 3.25Å; P509-I598 WeakPolarHBondContact CA-O 3.45Å; P509-I598 WeakPolarHBondContact CB-O 3.49Å
510I97.3Very high97.3Very high18 Ų1867.1 Ų67.19%0.09235%0.346CS..EExtended strand (participates in β ladder)trans-98143.7169.861.3175.7000109.9K502 I503 A504 T597 I598 L613K502-I510 HydrophobicContact CB-CD1 3.68Å; K502-I510 HydrophobicContact CB-CG2 4.44Å; I503-I510 WeakPolarHBondContact O-CG2 3.41Å; A504-I510 HydrophobicContact CB-CG1 4.29Å; A504-I510 HydrophobicContact CB-CG2 4.2Å; I510-T597 WeakPolarHBondContact O-CA 3.34Å; I510-I598 HydrophobicContact CD1-CB 3.97Å; I510-I598 HydrophobicContact CD1-CD1 3.85Å; I510-I598 HydrophobicContact CD1-CG1 4.32Å; I510-I598 HydrophobicContact CD1-CG2 4.47Å; I510-I598 HydrophobicContact CG1-CB 3.59Å; I510-I598 HydrophobicContact CG1-CD1 4.29Å; I510-I598 HydrophobicContact CG1-CG1 4.21Å; I510-I598 HydrophobicContact CG1-CG2 4.4Å; I510-I598 PolarHBondContact N-O 3.45Å; I510-I598 PolarHBondContact O-N 2.88Å; I510-L613 HydrophobicContact CD1-CB 4.04Å; I510-L613 HydrophobicContact CD1-CD2 4.08Å
511F98.1Very high97.2Very high126 Ų12668.8 Ų68.855%0.55336%0.363SS*.EExtended strand (participates in β ladder)trans-118.7120.2177.1-60.1-83.4000107.5P509 L595 T597P509-F511 HydrophobicContact CB-CE2 4.4Å; P509-F511 HydrophobicContact CB-CZ 4.34Å; P509-F511 HydrophobicContact CG-CE2 3.83Å; P509-F511 HydrophobicContact CG-CZ 3.75Å; F511-L595 HydrophobicContact CB-CD1 3.98Å; F511-L595 HydrophobicContact CD1-CD1 4.26Å; F511-T597 HydrophobicContact CD1-CG2 4Å; F511-T597 WeakPolarHBondContact CD1-OG1 3.49Å; F511-T597 HydrophobicContact CE1-CG2 3.66Å; F511-T597 HydrophobicContact CZ-CG2 4.35Å
512L98.2Very high97.1Very high13 Ų1363.3 Ų63.37%0.06835%0.347CS..EExtended strand (participates in β ladder)trans-118.4128.2176.6-72.6173.5000109.5F498 K502 L595 L596 L613 W616F498-L512 HydrophobicContact CD1-CD1 3.85Å; F498-L512 HydrophobicContact CD2-CD2 3.95Å; F498-L512 HydrophobicContact CE1-CD1 4.09Å; F498-L512 HydrophobicContact CE1-CD2 4.45Å; F498-L512 HydrophobicContact CE2-CD2 3.9Å; F498-L512 HydrophobicContact CG-CD1 4.13Å; F498-L512 HydrophobicContact CG-CD2 4.27Å; F498-L512 HydrophobicContact CZ-CD2 4.17Å; K502-L512 HydrophobicContact CG-CD2 4.32Å; L512-L595 WeakPolarHBondContact O-CA 3.48Å; L512-L596 HydrophobicContact CB-CB 4.43Å; L512-L596 PolarHBondContact N-O 2.96Å; L512-L596 PolarHBondContact O-N 2.77Å; L512-L613 HydrophobicContact CD1-CD2 3.12Å; L512-W616 HydrophobicContact CB-CE3 3.83Å; L512-W616 HydrophobicContact CB-CZ3 3.62Å; L512-W616 HydrophobicContact CD1-CE3 4.13Å; L512-W616 WeakPolarHBondContact O-CZ3 3.02Å
513E98.1Very high96.9Very high116 Ų11662.9 Ų62.954%0.54235%0.354SS..EExtended strand (participates in β ladder)trans-107.4136.2177.9-61.4-173.7164.100110K593 W594 L595E513-K593 HydrophobicContact CB-CD 4.46Å; E513-K593 HydrophobicContact CB-CG 4.36Å; E513-K593 VanDerWaalsContact CD-NZ 3.31Å; E513-K593 HydrophobicContact CG-CD 4.16Å; E513-K593 HydrophobicContact CG-CG 4.46Å; E513-K593 IonicContact OE1-NZ 3.12Å; E513-K593 PolarHBondContact OE1-NZ 3.25Å; E513-K593 VanDerWaalsContact OE2-CE 3.25Å; E513-K593 WeakPolarHBondContact OE2-CE 3.3Å; E513-K593 IonicContact OE2-NZ 2.79Å; E513-K593 PolarHBondContact OE2-NZ 3.45Å; E513-W594 VanDerWaalsContact CA-O 3.28Å; E513-W594 WeakPolarHBondContact CA-O 3.44Å; E513-L595 HydrophobicContact CG-CD1 3.98Å
514L98.3Very high96.7Very high22 Ų2265.9 Ų65.912%0.11537%0.369CS..EExtended strand (participates in β ladder)trans-124.5127.3165.8-70.2175.2000107.7W594 W616 L618L514-W594 PolarHBondContact N-O 2.9Å; L514-W594 PolarHBondContact O-N 2.67Å; L514-W616 HydrophobicContact CB-CH2 4.16Å; L514-W616 HydrophobicContact CB-CZ3 4.37Å; L514-W616 HydrophobicContact CD1-CD2 3.95Å; L514-W616 HydrophobicContact CD1-CE3 3.77Å; L514-W616 HydrophobicContact CD1-CH2 3.6Å; L514-W616 HydrophobicContact CD1-CZ2 3.76Å; L514-W616 HydrophobicContact CD1-CZ3 3.6Å; L514-W616 HydrophobicContact CG-CE3 4.08Å; L514-W616 HydrophobicContact CG-CH2 3.76Å; L514-W616 HydrophobicContact CG-CZ2 4.42Å; L514-W616 HydrophobicContact CG-CZ3 3.56Å; L514-L618 HydrophobicContact CD1-CB 3.88Å
515D98Very high96.7Very high126 Ų12668.1 Ų68.167%0.67438%0.382SS*.EExtended strand (participates in β ladder)trans-100.4132.4171.6-162-2.4000108.6G592D515-G592 WeakPolarHBondContact OD1-CA 3.34Å
516T97.9Very high96.7Very high11 Ų1164.2 Ų64.27%0.06737%0.368CS..EExtended strand (participates in β ladder)trans-138.9140-174.1-1660000111.4A495 A518 P590 R591 G592A495-T516 WeakPolarHBondContact CA-OG1 3.48Å; A495-T516 HydrophobicContact CB-CG2 3.97Å; A495-T516 WeakPolarHBondContact CB-OG1 3.41Å; A495-T516 WeakPolarHBondContact O-CB 3.21Å; A495-T516 PolarHBondContact O-OG1 3.23Å; T516-A518 VanDerWaalsContact C-N 3.25Å; T516-A518 PolarHBondContact OG1-N 2.89Å; T516-A518 VanDerWaalsContact OG1-N 3.11Å; T516-P590 VanDerWaalsContact CG2-O 3.26Å; T516-P590 WeakPolarHBondContact CG2-O 3.07Å; T516-R591 CarbonylContact O-C 3.58Å; T516-R591 WeakPolarHBondContact O-CA 3.33Å; T516-G592 PolarHBondContact N-O 2.93Å; T516-G592 VanDerWaalsContact N-O 3.15Å; T516-G592 PolarHBondContact O-N 3.01Å
517D97.2Very high96.8Very high85 Ų8561.6 Ų61.646%0.45535%0.354SS..  trans-89.56.516666.23.2000112.1C519 M520 R591D517-C519 VanDerWaalsContact C-N 3.27Å; D517-C519 PolarHBondContact O-N 3.11Å; D517-C519 PolarHBondContact OD1-N 3.04Å; D517-M520 HydrophobicContact CB-CB 4.05Å; D517-M520 HydrophobicContact CB-CE 4.46Å; D517-M520 VanDerWaalsContact O-CB 3.32Å; D517-M520 WeakPolarHBondContact O-CB 3.44Å; D517-M520 PolarHBondContact O-N 3.02Å; D517-R591 WeakPolarHBondContact O-CG 3.44Å
518A97.5Very high97Very high0 Ų059.3 Ų59.30%033%0.325CS..THydrogen-bonded Turntrans53.542.3-175.600000113.4T516 M520 V527 P590 R591T516-A518 VanDerWaalsContact C-N 3.25Å; T516-A518 PolarHBondContact OG1-N 2.89Å; T516-A518 VanDerWaalsContact OG1-N 3.11Å; A518-M520 VanDerWaalsContact C-N 3.27Å; A518-M520 PolarHBondContact O-N 3.32Å; A518-V527 VanDerWaalsContact CB-O 3.25Å; A518-V527 WeakPolarHBondContact CB-O 3.37Å; A518-V527 PolarHBondContact O-N 2.85Å; A518-V527 VanDerWaalsContact O-N 3.14Å; A518-P590 HydrophobicContact CB-CB 3.97Å; A518-P590 HydrophobicContact CB-CG 3.5Å; A518-R591 HydrophobicContact CB-CG 3.87Å
519C97.9Very high97Very high28 Ų2854.1 Ų54.119%0.18930%0.3CS..THydrogen-bonded Turntrans62.133.8178.5-610000112.4C493 D517 G521 N522 N525 Q526C493-C519 HydrophobicContact CB-CB 3.8Å; C493-C519 WeakPolarHBondContact CB-SG 3.29Å; C493-C519 WeakPolarHBondContact SG-CB 3.34Å; C493-C519 PolarHBondContact SG-N 3.06Å; C493-C519 CovalentContact SG-SG 2.04Å; C493-C519 PolarHBondContact SG-SG 2.91Å; D517-C519 VanDerWaalsContact C-N 3.27Å; D517-C519 PolarHBondContact O-N 3.11Å; D517-C519 PolarHBondContact OD1-N 3.04Å; C519-G521 PolarHBondContact O-N 3.47Å; C519-N522 WeakPolarHBondContact O-CB 3.2Å; C519-N522 PolarHBondContact O-N 3.29Å; C519-N522 VanDerWaalsContact O-N 3.12Å; C519-N525 HydrophobicContact CB-CB 4.06Å; C519-Q526 WeakPolarHBondContact O-CB 3.43Å
520M95.8Very high97.1Very high96 Ų9651.6 Ų51.647%0.47328%0.283SS..THydrogen-bonded Turntrans-54.8135.2-179-175.3169.365.100112D517 A518 N522D517-M520 HydrophobicContact CB-CB 4.05Å; D517-M520 HydrophobicContact CB-CE 4.46Å; D517-M520 VanDerWaalsContact O-CB 3.32Å; D517-M520 WeakPolarHBondContact O-CB 3.44Å; D517-M520 PolarHBondContact O-N 3.02Å; A518-M520 VanDerWaalsContact C-N 3.27Å; A518-M520 PolarHBondContact O-N 3.32Å; M520-N522 VanDerWaalsContact C-N 3.25Å; M520-N522 PolarHBondContact O-N 3.24Å
521G94.1Very high97.2Very high65 Ų6550.9 Ų50.967%0.6728%0.28SS*.THydrogen-bonded Turntrans83.4-7.6-179.100000114.4C519 P523C519-G521 PolarHBondContact O-N 3.47Å; G521-P523 WeakPolarHBondContact O-CD 3.33Å
522N95.8Very high97.2Very high58 Ų5845 Ų4531%0.3125%0.254SS..  trans-94.2107.9171.7-174.3-19.1000110.9C519 M520 I524 N525 Q526C519-N522 WeakPolarHBondContact O-CB 3.2Å; C519-N522 PolarHBondContact O-N 3.29Å; C519-N522 VanDerWaalsContact O-N 3.12Å; M520-N522 VanDerWaalsContact C-N 3.25Å; M520-N522 PolarHBondContact O-N 3.24Å; N522-I524 PolarHBondContact O-N 3.22Å; N522-I524 VanDerWaalsContact O-N 3.09Å; N522-I524 WeakPolarHBondContact OD1-CG1 3.22Å; N522-I524 PolarHBondContact OD1-N 2.82Å; N522-I524 VanDerWaalsContact OD1-N 3.14Å; N522-N525 PolarHBondContact O-N 2.86Å; N522-Q526 WeakPolarHBondContact O-CB 3.38Å; N522-Q526 PolarHBondContact O-N 3.47Å
523P93.3Very high97.2Very high90 Ų9044.4 Ų44.458%0.58425%0.251SS*.THydrogen-bonded Turntrans-66.2-15.3-173.228-36.1000114.8G521G521-P523 WeakPolarHBondContact O-CD 3.33Å
524I95.2Very high97.2Very high119 Ų11939.4 Ų39.461%0.6123%0.228SC*.THydrogen-bonded Turntrans-101.6-11.2-178.560.1160.7000114.1F491 N522F491-I524 WeakPolarHBondContact CD1-O 3.43Å; N522-I524 PolarHBondContact O-N 3.22Å; N522-I524 VanDerWaalsContact O-N 3.09Å; N522-I524 WeakPolarHBondContact OD1-CG1 3.22Å; N522-I524 PolarHBondContact OD1-N 2.82Å; N522-I524 VanDerWaalsContact OD1-N 3.14Å
525N97.1Very high97.3Very high48 Ų4838.4 Ų38.426%0.25722%0.222SC..THydrogen-bonded Turntrans-132.4-11.6-174.6-67.4-16.8000113.7H492 C493 C519 N522 V527H492-N525 CarbonylContact C-O 3.49Å; H492-N525 WeakPolarHBondContact O-CB 3.42Å; C493-N525 WeakPolarHBondContact CB-O 3.5Å; C519-N525 HydrophobicContact CB-CB 4.06Å; N522-N525 PolarHBondContact O-N 2.86Å; N525-V527 PolarHBondContact O-N 3.23Å
526Q97.6Very high97.3Very high21 Ų2135 Ų3510%0.09820%0.202CC..  trans-62.5131.5-176.3-179.4176.7-19.200112.1F491 C519 N522 N528 Q624F491-Q526 WeakPolarHBondContact CB-O 3.45Å; C519-Q526 WeakPolarHBondContact O-CB 3.43Å; N522-Q526 WeakPolarHBondContact O-CB 3.38Å; N522-Q526 PolarHBondContact O-N 3.47Å; Q526-N528 WeakPolarHBondContact CG-OD1 3.27Å; Q526-N528 PolarHBondContact NE2-ND2 2.85Å; Q526-N528 PolarHBondContact NE2-OD1 3.2Å; Q526-Q624 HydrophobicContact CB-CG 4.24Å; Q526-Q624 HydrophobicContact CG-CG 4.08Å; Q526-Q624 VanDerWaalsContact OE1-NE2 3.16Å
527V98.2Very high97.3Very high0 Ų034.5 Ų34.50%020%0.198CC..  trans-122.5127.9174.7-177.60000109.4F491 C493 A518 N525 L530 P590 V620F491-V527 HydrophobicContact CB-CG2 4.04Å; C493-V527 HydrophobicContact CB-CG2 4.25Å; A518-V527 VanDerWaalsContact CB-O 3.25Å; A518-V527 WeakPolarHBondContact CB-O 3.37Å; A518-V527 PolarHBondContact O-N 2.85Å; A518-V527 VanDerWaalsContact O-N 3.14Å; N525-V527 PolarHBondContact O-N 3.23Å; V527-L530 HydrophobicContact CG1-CD2 4.44Å; V527-P590 HydrophobicContact CB-CG 4.44Å; V527-P590 HydrophobicContact CG1-CG 4.2Å; V527-P590 WeakPolarHBondContact O-CG 3.16Å; V527-V620 HydrophobicContact CB-CG2 4.24Å; V527-V620 HydrophobicContact CG2-CG2 4.4Å
528N97.3Very high97.4Very high22 Ų2231.3 Ų31.312%0.11818%0.182CC..SBendtrans-117.4-26.6-179.4-62.5-22.9000112.8Q526 P590 R591 T623 Q624Q526-N528 WeakPolarHBondContact CG-OD1 3.27Å; Q526-N528 PolarHBondContact NE2-ND2 2.85Å; Q526-N528 PolarHBondContact NE2-OD1 3.2Å; N528-P590 WeakPolarHBondContact O-CD 3.36Å; N528-R591 PolarHBondContact OD1-NH2 3.2Å; N528-T623 PolarHBondContact N-O 2.76Å; N528-Q624 PolarHBondContact ND2-O 2.72Å
529Y98Very high97.4Very high17 Ų1731.3 Ų31.37%0.06718%0.182CC..EExtended strand (participates in β ladder)trans-131.2116-179-50.7-87.5000109.3G622 T623 Q625 P626 P627 H649 F654Y529-G622 CarbonylContact O-C 3.44Å; Y529-G622 VanDerWaalsContact O-CA 3.24Å; Y529-G622 WeakPolarHBondContact O-CA 3.11Å; Y529-T623 PolarHBondContact N-O 3.33Å; Y529-T623 PolarHBondContact O-N 2.88Å; Y529-Q625 WeakPolarHBondContact CD2-O 3.45Å; Y529-Q625 VanDerWaalsContact CE2-C 3.46Å; Y529-P626 HydrophobicContact CE1-CB 4.4Å; Y529-P626 VanDerWaalsContact CE2-CA 3.42Å; Y529-P626 HydrophobicContact CE2-CB 4.08Å; Y529-P626 HydrophobicContact CE2-CG 4.13Å; Y529-P626 VanDerWaalsContact CE2-N 3.33Å; Y529-P626 WeakPolarHBondContact OH-CG 3.42Å; Y529-P627 HydrophobicContact CG-CG 4.5Å; Y529-H649 AromaticContact CD1-CD2 3.76Å; Y529-H649 AromaticContact CD1-CE1 3.46Å; Y529-H649 VanDerWaalsContact CD1-CE1 3.46Å; Y529-H649 WeakPolarHBondContact CD1-CE1 3.3Å; Y529-H649 AromaticContact CD1-CG 3.89Å; Y529-H649 AromaticContact CD1-ND1 3.73Å; Y529-H649 AromaticContact CD1-NE2 3.49Å; Y529-H649 WeakPolarHBondContact CD1-NE2 3.26Å; Y529-H649 HydrophobicContact CE1-CB 4.08Å; Y529-H649 AromaticContact CE1-CD2 3.86Å; Y529-H649 AromaticContact CE1-CE1 4Å; Y529-H649 AromaticContact CE1-CG 3.68Å; Y529-H649 AromaticContact CE1-ND1 3.79Å; Y529-F654 AromaticContact CD1-CD1 3.64Å; Y529-F654 HydrophobicContact CD1-CD1 3.64Å; Y529-F654 AromaticContact CD1-CE1 3.55Å; Y529-F654 HydrophobicContact CD1-CE1 3.55Å; Y529-F654 HydrophobicContact CE1-CB 4.48Å; Y529-F654 AromaticContact CE1-CD1 3.31Å; Y529-F654 HydrophobicContact CE1-CD1 3.31Å; Y529-F654 AromaticContact CE1-CE1 3.73Å; Y529-F654 HydrophobicContact CE1-CE1 3.73Å; Y529-F654 HydrophobicContact CE1-CG 4.11Å
530L98.7Very high97.4Very high2 Ų235.4 Ų35.41%0.0120%0.197CC..EExtended strand (participates in β ladder)trans-71.4144.6-173.3-77.3175.8000114.1V527 V533 M585 S587 E588 P590 W594 V620V527-L530 HydrophobicContact CG1-CD2 4.44Å; L530-V533 HydrophobicContact CD1-CG2 3.91Å; L530-V533 HydrophobicContact CD2-CG2 3.82Å; L530-V533 HydrophobicContact CG-CG2 4.43Å; L530-M585 VanDerWaalsContact CB-O 3.32Å; L530-M585 WeakPolarHBondContact CB-O 3.4Å; L530-M585 HydrophobicContact CD1-CB 3.98Å; L530-S587 WeakPolarHBondContact O-CA 3.26Å; L530-S587 PolarHBondContact O-N 3.04Å; L530-E588 HydrophobicContact CD1-CB 4.1Å; L530-E588 PolarHBondContact N-O 3.41Å; L530-P590 HydrophobicContact CD1-CB 4.08Å; L530-P590 HydrophobicContact CD2-CB 3.85Å; L530-P590 HydrophobicContact CD2-CG 4.37Å; L530-P590 HydrophobicContact CG-CB 3.92Å; L530-P590 HydrophobicContact CG-CG 4.33Å; L530-W594 HydrophobicContact CD1-CH2 4Å; L530-W594 HydrophobicContact CD1-CZ2 4.04Å; L530-V620 HydrophobicContact CD2-CB 3.67Å; L530-V620 HydrophobicContact CD2-CG1 4Å
531E98.6Very high97.5Very high3 Ų331.2 Ų31.21%0.01418%0.177CC..EExtended strand (participates in β ladder)trans-118.6-57.8165-73.4164.8-161.800109.2R430 H434 W586 H621R430-E531 IonicContact CZ-OE1 3.06Å; R430-E531 IonicContact CZ-OE2 2.92Å; R430-E531 IonicContact NE-OE1 2.73Å; R430-E531 IonicContact NE-OE2 3.5Å; R430-E531 PolarHBondContact NE-OE2 2.86Å; R430-E531 VanDerWaalsContact NH2-CD 3.28Å; R430-E531 IonicContact NH2-OE1 3.45Å; R430-E531 PolarHBondContact NH2-OE1 3.49Å; R430-E531 IonicContact NH2-OE2 2.79Å; R430-E531 PolarHBondContact NH2-OE2 3.22Å; R430-E531 VanDerWaalsContact NH2-OE2 3.11Å; H434-E531 IonicContact CE1-OE1 2.64Å; H434-E531 IonicContact NE2-OE1 3.82Å; H434-E531 PolarHBondContact NE2-OE1 3.24Å; E531-W586 HydrophobicContact CB-CE3 4.43Å; E531-W586 HydrophobicContact CB-CH2 4.03Å; E531-W586 HydrophobicContact CB-CZ2 4.28Å; E531-W586 HydrophobicContact CB-CZ3 4.12Å; E531-W586 HydrophobicContact CG-CH2 4.11Å; E531-W586 HydrophobicContact CG-CZ2 3.91Å; E531-W586 WeakPolarHBondContact O-CZ3 3.42Å; E531-H621 PolarHBondContact N-O 2.98Å
532H98.6Very high97.7Very high2 Ų229.8 Ų29.81%0.00916%0.156CC..EExtended strand (participates in β ladder)trans-128.2146.6179.5-48.688000111M348 Q433 M581 W586 H621M348-H532 HydrophobicContact CB-CB 4.15Å; Q433-H532 PolarHBondContact OE1-CE1 3.19Å; Q433-H532 PolarHBondContact OE1-NE2 3.12Å; H532-M581 HydrophobicContact CB-SD 4.43Å; H532-W586 AromaticContact NE2-CZ3 3.86Å; H532-H621 HydrophobicContact CB-CB 4.17Å; H532-H621 PolarHBondContact N-O 3.34Å; H532-H621 WeakPolarHBondContact O-CB 3.33Å; H532-H621 PolarHBondContact O-N 3.48Å
533V98.7Very high97.7Very high1 Ų128.2 Ų28.21%0.00615%0.146CC..EExtended strand (participates in β ladder)trans-125.1130.5172.2-177.90000108.4L530 L551 M581 T582 M585 W594 L618 V620L530-V533 HydrophobicContact CD1-CG2 3.91Å; L530-V533 HydrophobicContact CD2-CG2 3.82Å; L530-V533 HydrophobicContact CG-CG2 4.43Å; V533-L551 HydrophobicContact CG1-CD2 3.68Å; V533-M581 CarbonylContact O-C 3.43Å; V533-M581 VanDerWaalsContact O-CA 3.32Å; V533-M581 WeakPolarHBondContact O-CA 2.98Å; V533-T582 HydrophobicContact CB-CG2 4.03Å; V533-T582 PolarHBondContact N-O 3.36Å; V533-T582 PolarHBondContact O-N 2.91Å; V533-M585 HydrophobicContact CB-SD 4.33Å; V533-M585 HydrophobicContact CG2-CB 4.42Å; V533-M585 HydrophobicContact CG2-SD 3.99Å; V533-W594 HydrophobicContact CG1-CH2 3.96Å; V533-W594 HydrophobicContact CG1-CZ3 3.93Å; V533-W594 HydrophobicContact CG2-CH2 3.84Å; V533-W594 HydrophobicContact CG2-CZ3 4.49Å; V533-L618 HydrophobicContact CG1-CD1 3.74Å; V533-V620 HydrophobicContact CG1-CG1 4.36Å; V533-V620 HydrophobicContact CG2-CG1 4.42Å
534Q98.6Very high97.9Very high12 Ų1224.3 Ų24.36%0.05612%0.119CC..EExtended strand (participates in β ladder)trans-117.5133.8175.9-69.7-171.7-47.100111.1M348 F536 F580 M581 V619M348-Q534 HydrophobicContact CE-CG 3.97Å; Q534-F536 HydrophobicContact CB-CD2 4.24Å; Q534-F536 HydrophobicContact CB-CE2 3.74Å; Q534-F536 HydrophobicContact CB-CZ 4.43Å; Q534-F580 CarbonylContact C-O 3.51Å; Q534-F580 WeakPolarHBondContact CA-O 3.09Å; Q534-M581 HydrophobicContact CG-CB 4.12Å; Q534-M581 HydrophobicContact CG-CG 3.78Å; Q534-V619 HydrophobicContact CB-CB 4.46Å; Q534-V619 PolarHBondContact N-O 3.46Å; Q534-V619 PolarHBondContact O-N 2.91Å
535A98.4Very high98Very high0 Ų018.8 Ų18.80%09%0.091CC..EExtended strand (participates in β ladder)trans-112.198.1168.600000108.7I537 L561 W578 F580A535-I537 HydrophobicContact CB-CD1 4.06Å; A535-I537 HydrophobicContact CB-CG1 4.27Å; A535-I537 PolarHBondContact O-N 3.11Å; A535-L561 HydrophobicContact CB-CD1 3.78Å; A535-W578 VanDerWaalsContact O-O 3.11Å; A535-F580 PolarHBondContact N-O 3.31Å; A535-F580 PolarHBondContact O-N 2.96Å
536F98.5Very high98Very high55 Ų5516.5 Ų16.524%0.2418%0.08CC..EExtended strand (participates in β ladder)trans-74.8113.6173-63.5-100.8000108.7Q534 W578 P579 W616 I617 V619Q534-F536 HydrophobicContact CB-CD2 4.24Å; Q534-F536 HydrophobicContact CB-CE2 3.74Å; Q534-F536 HydrophobicContact CB-CZ 4.43Å; F536-W578 VanDerWaalsContact CA-O 3.31Å; F536-W578 WeakPolarHBondContact CA-O 3.33Å; F536-P579 HydrophobicContact CD1-CB 3.86Å; F536-P579 HydrophobicContact CE1-CB 3.57Å; F536-P579 HydrophobicContact CZ-CB 4.04Å; F536-W616 CarbonylContact O-C 3.59Å; F536-W616 VanDerWaalsContact O-CA 3.32Å; F536-W616 WeakPolarHBondContact O-CA 3.31Å; F536-I617 HydrophobicContact CB-CB 4.14Å; F536-I617 PolarHBondContact N-O 2.98Å; F536-I617 PolarHBondContact O-N 3.39Å; F536-V619 HydrophobicContact CD2-CG2 3.78Å; F536-V619 HydrophobicContact CE2-CB 4.08Å; F536-V619 HydrophobicContact CE2-CG2 3.56Å
537I98.5Very high98.1Very high0 Ų015.5 Ų15.50%08%0.075CC..EExtended strand (participates in β ladder)trans-120.3131.3-172.3-68.6171000110.7A535 I539 L549 K577 W578 F580 L596 L613A535-I537 HydrophobicContact CB-CD1 4.06Å; A535-I537 HydrophobicContact CB-CG1 4.27Å; A535-I537 PolarHBondContact O-N 3.11Å; I537-I539 HydrophobicContact CG2-CB 3.84Å; I537-I539 HydrophobicContact CG2-CG2 3.59Å; I537-L549 HydrophobicContact CD1-CD1 3.78Å; I537-L549 HydrophobicContact CD1-CD2 4.28Å; I537-K577 PolarHBondContact O-N 2.79Å; I537-W578 PolarHBondContact N-O 2.98Å; I537-W578 PolarHBondContact O-N 3.36Å; I537-F580 HydrophobicContact CB-CD2 4.04Å; I537-F580 HydrophobicContact CB-CE2 4.08Å; I537-F580 HydrophobicContact CD1-CD2 3.92Å; I537-F580 HydrophobicContact CD1-CE2 4.39Å; I537-F580 HydrophobicContact CG1-CD2 4.3Å; I537-L596 HydrophobicContact CD1-CD1 4.21Å; I537-L596 HydrophobicContact CD1-CD2 3.98Å; I537-L596 HydrophobicContact CG1-CD2 4.43Å; I537-L613 HydrophobicContact CG2-CD1 3.7Å
538T98.7Very high98Very high18 Ų1816.4 Ų16.411%0.118%0.08CC..EExtended strand (participates in β ladder)trans-111.6101.4168.1-54.30000109.2F575 T576 K577 T614 E615T538-F575 CarbonylContact C-O 3.56Å; T538-F575 VanDerWaalsContact CA-O 3.32Å; T538-F575 WeakPolarHBondContact CA-O 3.47Å; T538-T576 HydrophobicContact CG2-CG2 4.47Å; T538-K577 PolarHBondContact OG1-N 2.79Å; T538-T614 VanDerWaalsContact CG2-OG1 3.28Å; T538-T614 WeakPolarHBondContact CG2-OG1 3.13Å; T538-T614 PolarHBondContact O-N 2.85Å; T538-T614 PolarHBondContact O-OG1 3.29Å; T538-E615 PolarHBondContact N-O 3.38Å; T538-E615 PolarHBondContact O-N 3.17Å; T538-E615 PolarHBondContact OG1-OE2 3.06Å
539I98.4Very high98.1Very high0 Ų015.4 Ų15.40%08%0.075CC..EExtended strand (participates in β ladder)trans-138.8137.2-175.6-170.4166.8000111.3I537 I547 G574 F575 I598 A611 I612 L613I537-I539 HydrophobicContact CG2-CB 3.84Å; I537-I539 HydrophobicContact CG2-CG2 3.59Å; I539-I547 HydrophobicContact CD1-CD1 4.25Å; I539-I547 HydrophobicContact CD1-CG2 4.29Å; I539-I547 HydrophobicContact CG1-CD1 4.21Å; I539-I547 HydrophobicContact CG2-CD1 3.95Å; I539-G574 CarbonylContact O-C 3.46Å; I539-G574 WeakPolarHBondContact O-CA 3.48Å; I539-F575 HydrophobicContact CG2-CB 4.07Å; I539-F575 HydrophobicContact CG2-CD2 3.86Å; I539-F575 HydrophobicContact CG2-CG 4.44Å; I539-F575 PolarHBondContact N-O 2.9Å; I539-F575 PolarHBondContact O-N 3.21Å; I539-I598 HydrophobicContact CD1-CD1 4.36Å; I539-I598 HydrophobicContact CD1-CG2 3.57Å; I539-A611 HydrophobicContact CD1-CB 3.86Å; I539-A611 HydrophobicContact CG1-CB 4.12Å; I539-I612 WeakPolarHBondContact CA-O 3.3Å; I539-L613 HydrophobicContact CB-CD1 4.1Å; I539-L613 HydrophobicContact CD1-CB 4.27Å; I539-L613 HydrophobicContact CG1-CB 4.38Å
540K98Very high98.1Very high114 Ų11417.6 Ų17.650%0.4969%0.085SC..EExtended strand (participates in β ladder)trans-121.1142.3173.3-65.7-172176.7-167.10110.1A611 I612K540-A611 CarbonylContact O-C 3.56Å; K540-A611 VanDerWaalsContact O-CA 3.31Å; K540-A611 WeakPolarHBondContact O-CA 3.47Å; K540-I612 PolarHBondContact N-O 2.9Å; K540-I612 PolarHBondContact O-N 3.46Å
541A97.6Very high98.1Very high8 Ų817.5 Ų17.57%0.0668%0.084CC..EExtended strand (participates in β ladder)trans-132.9162.8177.100000111.4R543 I547 Y610 A611A541-R543 WeakPolarHBondContact CB-O 3.39Å; A541-R543 PolarHBondContact O-N 2.87Å; A541-I547 HydrophobicContact CB-CD1 3.77Å; A541-I547 HydrophobicContact CB-CG1 3.85Å; A541-Y610 VanDerWaalsContact CA-O 3.23Å; A541-Y610 WeakPolarHBondContact CA-O 3.26Å; A541-A611 HydrophobicContact CB-CB 3.76Å
542T97.2Very high98.1Very high36 Ų3618.2 Ų18.222%0.2219%0.089CC..SBendtrans-63.4-27.3168.354.30000112N571 D606 G609 Y610T542-N571 WeakPolarHBondContact O-CB 3.42Å; T542-D606 WeakPolarHBondContact CB-OD2 3.19Å; T542-D606 PolarHBondContact OG1-OD2 2.56Å; T542-G609 WeakPolarHBondContact OG1-CA 3.14Å; T542-Y610 HydrophobicContact CG2-CD1 3.6Å; T542-Y610 HydrophobicContact CG2-CE1 3.39Å; T542-Y610 HydrophobicContact CG2-CE2 4.32Å; T542-Y610 HydrophobicContact CG2-CG 4.18Å; T542-Y610 PolarHBondContact N-O 3.38Å; T542-Y610 PolarHBondContact OG1-N 3.11Å
543R97.4Very high98.1Very high25 Ų2518.2 Ų18.29%0.0949%0.089CC..SBendtrans-142.1111.4164.9-66.3-175.465.2-128.3-4.7109.2A541 G545 D546 P566 D570 D606A541-R543 WeakPolarHBondContact CB-O 3.39Å; A541-R543 PolarHBondContact O-N 2.87Å; R543-G545 VanDerWaalsContact C-N 3.26Å; R543-G545 PolarHBondContact O-N 3.49Å; R543-D546 HydrophobicContact CB-CB 4.39Å; R543-D546 WeakPolarHBondContact CB-OD2 2.99Å; R543-D546 WeakPolarHBondContact CD-OD2 3.35Å; R543-D546 IonicContact CZ-OD1 3.15Å; R543-D546 IonicContact CZ-OD2 2.66Å; R543-D546 IonicContact NE-OD2 3.66Å; R543-D546 IonicContact NH1-OD1 3.26Å; R543-D546 PolarHBondContact NH1-OD1 3.35Å; R543-D546 IonicContact NH1-OD2 3.99Å; R543-D546 PolarHBondContact NH1-OD2 2.66Å; R543-D546 IonicContact NH2-OD1 3.99Å; R543-D546 PolarHBondContact O-N 3.05Å; R543-P566 PolarHBondContact NH2-O 2.69Å; R543-D570 CarbonylContact C-O 3.57Å; R543-D606 HydrophobicContact CG-CB 4.37Å
544R97.6Very high98Very high7 Ų720.1 Ų20.13%0.02610%0.102CC..G310 helixtrans-58.2-38.9-179.2-174.3176.761.7172.70.1112.1T298 D546 I547 D568 D570 G574 F575T298-R544 PolarHBondContact O-NH2 3.31Å; R544-D546 PolarHBondContact O-N 2.92Å; R544-D546 VanDerWaalsContact O-N 3.15Å; R544-I547 HydrophobicContact CG-CD1 4.3Å; R544-I547 WeakPolarHBondContact O-CB 3.25Å; R544-I547 VanDerWaalsContact O-CG1 3.32Å; R544-I547 WeakPolarHBondContact O-CG1 3.48Å; R544-I547 PolarHBondContact O-N 2.94Å; R544-I547 VanDerWaalsContact O-N 3.12Å; R544-D568 IonicContact CZ-OD1 3.32Å; R544-D568 IonicContact CZ-OD2 3.7Å; R544-D568 IonicContact NE-OD1 2.72Å; R544-D568 PolarHBondContact NE-OD1 3.37Å; R544-D568 IonicContact NE-OD2 3.48Å; R544-D568 PolarHBondContact NE-OD2 3.22Å; R544-D568 VanDerWaalsContact NH2-CG 3.29Å; R544-D568 IonicContact NH2-OD1 3.72Å; R544-D568 PolarHBondContact NH2-OD1 2.85Å; R544-D568 IonicContact NH2-OD2 2.65Å; R544-D568 PolarHBondContact NH2-OD2 3.33Å; R544-D570 HydrophobicContact CB-CB 3.97Å; R544-D570 WeakPolarHBondContact CB-O 3.12Å; R544-D570 PolarHBondContact N-O 2.81Å; R544-G574 WeakPolarHBondContact CD-O 3.36Å; R544-G574 PolarHBondContact NH1-O 2.82Å; R544-F575 HydrophobicContact CG-CD2 3.87Å; R544-F575 HydrophobicContact CG-CE2 3.34Å; R544-F575 HydrophobicContact CG-CZ 3.88Å
545G97.1Very high97.9Very high3 Ų321.3 Ų21.33%0.03111%0.108CC..G310 helixtrans-65.3-11.9179.300000116.2R543 R564 R565 D568R543-G545 VanDerWaalsContact C-N 3.26Å; R543-G545 PolarHBondContact O-N 3.49Å; G545-R564 CarbonylContact O-C 3.59Å; G545-R564 WeakPolarHBondContact O-CA 3.31Å; G545-R564 WeakPolarHBondContact O-CG 3.41Å; G545-R565 WeakPolarHBondContact CA-O 3.16Å; G545-R565 PolarHBondContact O-N 3.45Å; G545-D568 VanDerWaalsContact CA-O 3.31Å; G545-D568 WeakPolarHBondContact CA-O 3.4Å; G545-D568 PolarHBondContact N-O 2.96Å
546D97.4Very high97.9Very high1 Ų127.7 Ų27.71%0.00514%0.142CC..G310 helixtrans-89.2-10.3176.3-67.5-26.5000112.4R543 R544 T548 R564 L600 D601 S604R543-D546 HydrophobicContact CB-CB 4.39Å; R543-D546 WeakPolarHBondContact CB-OD2 2.99Å; R543-D546 WeakPolarHBondContact CD-OD2 3.35Å; R543-D546 IonicContact CZ-OD1 3.15Å; R543-D546 IonicContact CZ-OD2 2.66Å; R543-D546 IonicContact NE-OD2 3.66Å; R543-D546 IonicContact NH1-OD1 3.26Å; R543-D546 PolarHBondContact NH1-OD1 3.35Å; R543-D546 IonicContact NH1-OD2 3.99Å; R543-D546 PolarHBondContact NH1-OD2 2.66Å; R543-D546 IonicContact NH2-OD1 3.99Å; R543-D546 PolarHBondContact O-N 3.05Å; R544-D546 PolarHBondContact O-N 2.92Å; R544-D546 VanDerWaalsContact O-N 3.15Å; D546-T548 PolarHBondContact O-N 3.26Å; D546-R564 IonicContact OD1-CZ 2.71Å; D546-R564 IonicContact OD1-NH1 3.66Å; D546-R564 IonicContact OD1-NH2 3.65Å; D546-L600 HydrophobicContact CB-CD2 4.09Å; D546-L600 CarbonylContact O-C 3.57Å; D546-L600 VanDerWaalsContact O-CA 3.24Å; D546-L600 WeakPolarHBondContact O-CA 3.4Å; D546-D601 PolarHBondContact O-N 2.77Å; D546-S604 VanDerWaalsContact CG-OG 3.29Å; D546-S604 WeakPolarHBondContact OD2-CB 3.12Å; D546-S604 PolarHBondContact OD2-OG 3.31Å
547I98Very high97.8Very high0 Ų025.3 Ų25.30%013%0.132CC..EExtended strand (participates in β ladder)trans-66.7133.1179.1-59.6170.5000109.6I539 A541 R544 L549 L562 F575 I598 L600 A611I539-I547 HydrophobicContact CD1-CD1 4.25Å; I539-I547 HydrophobicContact CD1-CG2 4.29Å; I539-I547 HydrophobicContact CG1-CD1 4.21Å; I539-I547 HydrophobicContact CG2-CD1 3.95Å; A541-I547 HydrophobicContact CB-CD1 3.77Å; A541-I547 HydrophobicContact CB-CG1 3.85Å; R544-I547 HydrophobicContact CG-CD1 4.3Å; R544-I547 WeakPolarHBondContact O-CB 3.25Å; R544-I547 VanDerWaalsContact O-CG1 3.32Å; R544-I547 WeakPolarHBondContact O-CG1 3.48Å; R544-I547 PolarHBondContact O-N 2.94Å; R544-I547 VanDerWaalsContact O-N 3.12Å; I547-L549 HydrophobicContact CG2-CD2 3.8Å; I547-L549 HydrophobicContact CG2-CG 4.01Å; I547-L562 HydrophobicContact CB-CD2 4.25Å; I547-L562 HydrophobicContact CG2-CD2 4.15Å; I547-F575 HydrophobicContact CD1-CD2 4.3Å; I547-F575 HydrophobicContact CD1-CE2 4.28Å; I547-I598 HydrophobicContact CG2-CG2 4.36Å; I547-L600 HydrophobicContact CG1-CD2 4.27Å; I547-A611 HydrophobicContact CG1-CB 4.21Å
548T97.3Very high97.8Very high19 Ų1928.2 Ų28.212%0.11715%0.15CC..EExtended strand (participates in β ladder)trans-121.1138.5168.157.40000110D546 L562 R564 I598 G599 D601D546-T548 PolarHBondContact O-N 3.26Å; T548-L562 WeakPolarHBondContact CA-O 3.3Å; T548-R564 HydrophobicContact CG2-CB 4.46Å; T548-I598 WeakPolarHBondContact O-CA 3.43Å; T548-G599 PolarHBondContact N-O 2.85Å; T548-G599 PolarHBondContact O-N 3.48Å; T548-D601 HydrophobicContact CG2-CB 3.97Å
549L98.2Very high97.8Very high0 Ų027.4 Ų27.40%014%0.144CC..EExtended strand (participates in β ladder)trans-127.2129-176.5-57.2176.5000110.1I537 I547 M560 L561 L562 F580 I598I537-L549 HydrophobicContact CD1-CD1 3.78Å; I537-L549 HydrophobicContact CD1-CD2 4.28Å; I547-L549 HydrophobicContact CG2-CD2 3.8Å; I547-L549 HydrophobicContact CG2-CG 4.01Å; L549-M560 CarbonylContact O-C 3.47Å; L549-M560 WeakPolarHBondContact O-CA 3.39Å; L549-L561 HydrophobicContact CB-CB 3.96Å; L549-L561 PolarHBondContact O-N 2.84Å; L549-L562 HydrophobicContact CB-CB 3.91Å; L549-L562 HydrophobicContact CD1-CB 3.76Å; L549-L562 HydrophobicContact CD1-CD2 4.04Å; L549-L562 HydrophobicContact CG-CB 3.82Å; L549-L562 HydrophobicContact CG-CD2 4.25Å; L549-L562 PolarHBondContact N-O 2.68Å; L549-L562 PolarHBondContact O-N 3.44Å; L549-F580 HydrophobicContact CD1-CD1 4.19Å; L549-F580 HydrophobicContact CD1-CD2 3.76Å; L549-F580 HydrophobicContact CD1-CE1 3.98Å; L549-F580 HydrophobicContact CD1-CE2 3.51Å; L549-F580 HydrophobicContact CD1-CG 4.09Å; L549-F580 HydrophobicContact CD1-CZ 3.63Å; L549-I598 HydrophobicContact CD2-CB 4.1Å; L549-I598 HydrophobicContact CD2-CD1 4.2Å; L549-I598 HydrophobicContact CD2-CG1 3.62Å; L549-I598 HydrophobicContact CD2-CG2 3.83Å
550F98.1Very high97.7Very high63 Ų6329.3 Ų29.328%0.27615%0.154SC..EExtended strand (participates in β ladder)trans-129.3133.5172.2-60.3-98.2000109.8T558 S559 M560 L596 T597F550-T558 HydrophobicContact CB-CG2 4.14Å; F550-T558 HydrophobicContact CD1-CG2 4.18Å; F550-S559 CarbonylContact C-O 3.37Å; F550-S559 WeakPolarHBondContact CA-O 3.5Å; F550-M560 HydrophobicContact CD1-CB 3.8Å; F550-M560 HydrophobicContact CD1-CG 4.14Å; F550-M560 HydrophobicContact CE1-CB 3.65Å; F550-M560 HydrophobicContact CE1-CE 3.58Å; F550-M560 HydrophobicContact CE1-CG 3.72Å; F550-M560 HydrophobicContact CE1-SD 4.45Å; F550-M560 HydrophobicContact CZ-CB 4.46Å; F550-M560 HydrophobicContact CZ-CE 3.71Å; F550-M560 HydrophobicContact CZ-CG 4.04Å; F550-L596 WeakPolarHBondContact O-CA 3.44Å; F550-T597 PolarHBondContact N-O 3.48Å; F550-T597 PolarHBondContact O-N 3.26Å
551L98.7Very high97.7Very high0 Ų023.9 Ų23.90%013%0.131CC..EExtended strand (participates in β ladder)trans-116.1126.2174.9-176.268000109.3V533 T558 S559 L561 M585 W594 L595 L596 W616 L618V533-L551 HydrophobicContact CG1-CD2 3.68Å; L551-T558 WeakPolarHBondContact O-CA 3.45Å; L551-S559 PolarHBondContact N-O 2.65Å; L551-S559 PolarHBondContact O-N 2.65Å; L551-L561 HydrophobicContact CB-CD1 3.74Å; L551-L561 HydrophobicContact CB-CD2 4.35Å; L551-L561 HydrophobicContact CB-CG 3.95Å; L551-L561 HydrophobicContact CD2-CD1 4.27Å; L551-M585 HydrophobicContact CB-CE 4.26Å; L551-M585 HydrophobicContact CD2-CE 4.2Å; L551-M585 HydrophobicContact CG-CE 4.05Å; L551-M585 WeakPolarHBondContact O-CE 3.33Å; L551-W594 HydrophobicContact CD1-CE3 3.87Å; L551-W594 HydrophobicContact CD1-CZ3 4.45Å; L551-W594 HydrophobicContact CD2-CE3 3.99Å; L551-W594 HydrophobicContact CD2-CZ3 3.76Å; L551-W594 HydrophobicContact CG-CE3 3.84Å; L551-W594 HydrophobicContact CG-CZ3 3.93Å; L551-L595 WeakPolarHBondContact CA-O 3.36Å; L551-L596 HydrophobicContact CD1-CB 4.37Å; L551-L596 HydrophobicContact CD1-CD1 4.48Å; L551-W616 HydrophobicContact CD1-CZ2 3.87Å; L551-L618 HydrophobicContact CD1-CD1 4.48Å; L551-L618 HydrophobicContact CD2-CD1 4.14Å
552T98.7Very high97.7Very high18 Ų1823.6 Ų23.611%0.1113%0.128CC..EExtended strand (participates in β ladder)trans-110.5128.1176.1-52.20000110.1T557 T558 W594 L595T552-T557 CarbonylContact C-O 3.58Å; T552-T557 VanDerWaalsContact CA-O 3.24Å; T552-T557 WeakPolarHBondContact CA-O 2.99Å; T552-T558 WeakPolarHBondContact CG2-OG1 3.28Å; T552-T558 PolarHBondContact OG1-OG1 2.82Å; T552-W594 WeakPolarHBondContact O-CA 3.44Å; T552-L595 PolarHBondContact N-O 3.25Å; T552-L595 PolarHBondContact O-N 3.38Å
553S98.5Very high97.5Very high3 Ų324.2 Ų24.22%0.02113%0.126CC..  trans-79.5164.7177.575.50000112.3M555 N556 T557 E588S553-M555 PolarHBondContact O-N 3.14Å; S553-M555 PolarHBondContact OG-N 2.67Å; S553-N556 WeakPolarHBondContact O-CA 3.47Å; S553-N556 PolarHBondContact O-N 2.88Å; S553-T557 PolarHBondContact N-O 2.94Å; S553-T557 WeakPolarHBondContact OG-CB 3.32Å; S553-T557 PolarHBondContact OG-N 2.67Å; S553-E588 VanDerWaalsContact CB-OE2 3.23Å; S553-E588 WeakPolarHBondContact CB-OE2 3.46Å; S553-E588 PolarHBondContact OG-OE2 2.87Å
554P98.1Very high97.3Very high41 Ų4124.3 Ų24.327%0.26613%0.126SC..THydrogen-bonded Turntrans-60.7-24174.8-24.934.8000113.9N556 R591 K593 W594P554-N556 PolarHBondContact O-N 3.03Å; P554-R591 WeakPolarHBondContact CB-O 3.39Å; P554-R591 WeakPolarHBondContact CG-O 3.3Å; P554-K593 WeakPolarHBondContact CA-O 3.13Å; P554-W594 HydrophobicContact CG-CD2 4.47Å; P554-W594 HydrophobicContact CG-CG 4.36Å
555M96.4Very high97.3Very high36 Ų3624.1 Ų24.118%0.17713%0.126CC..THydrogen-bonded Turntrans-87.215.4174.1-57.2-171.475.800113G458 S553 T557 E588 N589 L653 F654G458-M555 WeakPolarHBondContact O-CE 3.47Å; S553-M555 PolarHBondContact O-N 3.14Å; S553-M555 PolarHBondContact OG-N 2.67Å; M555-T557 VanDerWaalsContact C-N 3.32Å; M555-T557 PolarHBondContact O-N 3Å; M555-E588 HydrophobicContact CB-CG 4.41Å; M555-E588 HydrophobicContact CG-CB 4.36Å; M555-E588 HydrophobicContact SD-CB 3.57Å; M555-E588 VanDerWaalsContact SD-CB 3.57Å; M555-E588 HydrophobicContact SD-CG 3.76Å; M555-N589 HydrophobicContact SD-CB 4.02Å; M555-N589 PolarHBondContact SD-N 3.17Å; M555-L653 HydrophobicContact CE-CD1 3.86Å; M555-F654 HydrophobicContact CE-CE2 4.05Å; M555-F654 HydrophobicContact CE-CZ 4.43Å; M555-F654 HydrophobicContact SD-CE2 4.3Å; M555-F654 HydrophobicContact SD-CZ 4.12Å
556N97.1Very high97.2Very high135 Ų13525.4 Ų25.472%0.72213%0.133SC*.  trans68.222.2174.5-160.753.5000115.1S553 P554S553-N556 WeakPolarHBondContact O-CA 3.47Å; S553-N556 PolarHBondContact O-N 2.88Å; P554-N556 PolarHBondContact O-N 3.03Å
557T98Very high97.1Very high4 Ų430.9 Ų30.93%0.02516%0.157CC..  trans-84.5123.1171.5-62.90000109.7N457 G458 F463 T552 S553 M555 M585 E588N457-T557 VanDerWaalsContact CA-OG1 3.29Å; N457-T557 WeakPolarHBondContact CA-OG1 3.25Å; N457-T557 HydrophobicContact CB-CG2 3.87Å; G458-T557 PolarHBondContact N-OG1 2.91Å; F463-T557 HydrophobicContact CE1-CG2 3.81Å; F463-T557 HydrophobicContact CZ-CG2 3.9Å; T552-T557 CarbonylContact C-O 3.58Å; T552-T557 VanDerWaalsContact CA-O 3.24Å; T552-T557 WeakPolarHBondContact CA-O 2.99Å; S553-T557 PolarHBondContact N-O 2.94Å; S553-T557 WeakPolarHBondContact OG-CB 3.32Å; S553-T557 PolarHBondContact OG-N 2.67Å; M555-T557 VanDerWaalsContact C-N 3.32Å; M555-T557 PolarHBondContact O-N 3Å; T557-M585 HydrophobicContact CG2-CG 4.01Å; T557-E588 WeakPolarHBondContact CB-OE1 3.34Å; T557-E588 PolarHBondContact OG1-OE1 2.76Å
558T97.8Very high97Very high62 Ų6231 Ų3138%0.3816%0.158SC..EExtended strand (participates in β ladder)trans-104.6125176.3-59.20000110.7F550 L551 T552F550-T558 HydrophobicContact CB-CG2 4.14Å; F550-T558 HydrophobicContact CD1-CG2 4.18Å; L551-T558 WeakPolarHBondContact O-CA 3.45Å; T552-T558 WeakPolarHBondContact CG2-OG1 3.28Å; T552-T558 PolarHBondContact OG1-OG1 2.82Å
559S97.8Very high97Very high0 Ų034.5 Ų34.50%018%0.179CC..EExtended strand (participates in β ladder)trans-113.9123.8174.6-1720000110F550 L551 L561 T582 H584F550-S559 CarbonylContact C-O 3.37Å; F550-S559 WeakPolarHBondContact CA-O 3.5Å; L551-S559 PolarHBondContact N-O 2.65Å; L551-S559 PolarHBondContact O-N 2.65Å; S559-L561 PolarHBondContact O-N 2.69Å; S559-T582 PolarHBondContact OG-OG1 3.02Å; S559-H584 PolarHBondContact OG-ND1 3.19Å
560M97Very high96.9Very high41 Ų4135.2 Ų35.220%0.20218%0.183CC..EExtended strand (participates in β ladder)trans-69.5112.3165.4-174.2-170.9-61.200108.2A370 H465 L549 F550 R563A370-M560 WeakPolarHBondContact CB-O 3.36Å; H465-M560 WeakPolarHBondContact NE2-CB 3.28Å; H465-M560 PolarHBondContact NE2-N 2.73Å; H465-M560 PolarHBondContact NE2-O 2.57Å; H465-M560 VanDerWaalsContact NE2-O 3.15Å; L549-M560 CarbonylContact O-C 3.47Å; L549-M560 WeakPolarHBondContact O-CA 3.39Å; F550-M560 HydrophobicContact CD1-CB 3.8Å; F550-M560 HydrophobicContact CD1-CG 4.14Å; F550-M560 HydrophobicContact CE1-CB 3.65Å; F550-M560 HydrophobicContact CE1-CE 3.58Å; F550-M560 HydrophobicContact CE1-CG 3.72Å; F550-M560 HydrophobicContact CE1-SD 4.45Å; F550-M560 HydrophobicContact CZ-CB 4.46Å; F550-M560 HydrophobicContact CZ-CE 3.71Å; F550-M560 HydrophobicContact CZ-CG 4.04Å; M560-R563 HydrophobicContact SD-CB 3.76Å; M560-R563 HydrophobicContact SD-CG 4.34Å
561L97.6Very high96.8Very high0 Ų037.6 Ų37.60%020%0.199CC..EExtended strand (participates in β ladder)trans-85.5-30.3179.2-63.1-175.1000112.6N340 A370 A535 L549 L551 S559 F580 T582N340-L561 VanDerWaalsContact CB-O 3.3Å; N340-L561 WeakPolarHBondContact CB-O 3.45Å; N340-L561 PolarHBondContact ND2-O 2.96Å; A370-L561 HydrophobicContact CB-CD2 4.28Å; A535-L561 HydrophobicContact CB-CD1 3.78Å; L549-L561 HydrophobicContact CB-CB 3.96Å; L549-L561 PolarHBondContact O-N 2.84Å; L551-L561 HydrophobicContact CB-CD1 3.74Å; L551-L561 HydrophobicContact CB-CD2 4.35Å; L551-L561 HydrophobicContact CB-CG 3.95Å; L551-L561 HydrophobicContact CD2-CD1 4.27Å; S559-L561 PolarHBondContact O-N 2.69Å; L561-F580 HydrophobicContact CB-CB 4.24Å; L561-F580 HydrophobicContact CD1-CB 4.12Å; L561-T582 HydrophobicContact CD2-CG2 3.82Å
562L97.1Very high96.6Very high2 Ų242 Ų421%0.0123%0.226CC..EExtended strand (participates in β ladder)trans-147.1124.1177.8178.464.7000109.5D338 I547 T548 L549 F575 F580D338-L562 HydrophobicContact CB-CD1 4.06Å; D338-L562 WeakPolarHBondContact OD2-CA 3.38Å; I547-L562 HydrophobicContact CB-CD2 4.25Å; I547-L562 HydrophobicContact CG2-CD2 4.15Å; T548-L562 WeakPolarHBondContact CA-O 3.3Å; L549-L562 HydrophobicContact CB-CB 3.91Å; L549-L562 HydrophobicContact CD1-CB 3.76Å; L549-L562 HydrophobicContact CD1-CD2 4.04Å; L549-L562 HydrophobicContact CG-CB 3.82Å; L549-L562 HydrophobicContact CG-CD2 4.25Å; L549-L562 PolarHBondContact N-O 2.68Å; L549-L562 PolarHBondContact O-N 3.44Å; L562-F575 HydrophobicContact CD2-CE2 3.68Å; L562-F575 HydrophobicContact CD2-CZ 3.79Å; L562-F580 HydrophobicContact CB-CD1 4.35Å; L562-F580 HydrophobicContact CB-CE1 3.89Å; L562-F580 HydrophobicContact CD1-CE1 4.19Å; L562-F580 HydrophobicContact CD2-CE1 3.99Å; L562-F580 HydrophobicContact CD2-CZ 3.95Å; L562-F580 HydrophobicContact CG-CE1 4.24Å
563R93.4Very high96.3Very high49 Ų4948.3 Ų48.319%0.18525%0.248CC..  trans-85.9161.1168.5177.3179.3166.7159.20.6111.1E335 D338 M560 R565E335-R563 PolarHBondContact O-NE 3.18Å; E335-R563 VanDerWaalsContact O-NE 3.08Å; E335-R563 PolarHBondContact O-NH2 3.34Å; D338-R563 WeakPolarHBondContact OD2-CB 3.38Å; D338-R563 PolarHBondContact OD2-N 2.85Å; M560-R563 HydrophobicContact SD-CB 3.76Å; M560-R563 HydrophobicContact SD-CG 4.34Å; R563-R565 PolarHBondContact O-N 3.23Å
564R94.2Very high96.2Very high26 Ų2648.5 Ų48.510%0.09825%0.25CC..  trans-55.8128.5166.3-174-149.8178.285.92.3112G545 D546 T548 P566 D601 N603 S604G545-R564 CarbonylContact O-C 3.59Å; G545-R564 WeakPolarHBondContact O-CA 3.31Å; G545-R564 WeakPolarHBondContact O-CG 3.41Å; D546-R564 IonicContact OD1-CZ 2.71Å; D546-R564 IonicContact OD1-NH1 3.66Å; D546-R564 IonicContact OD1-NH2 3.65Å; T548-R564 HydrophobicContact CG2-CB 4.46Å; R564-P566 WeakPolarHBondContact O-CD 3.41Å; R564-D601 HydrophobicContact CB-CB 3.72Å; R564-D601 WeakPolarHBondContact CB-OD2 3.21Å; R564-D601 VanDerWaalsContact CD-CG 3.46Å; R564-D601 WeakPolarHBondContact CD-OD1 3.3Å; R564-D601 HydrophobicContact CG-CB 3.67Å; R564-D601 IonicContact CZ-OD1 3.86Å; R564-D601 IonicContact NE-OD1 3.48Å; R564-D601 IonicContact NH1-OD1 2.71Å; R564-D601 PolarHBondContact NH1-OD1 3.33Å; R564-N603 VanDerWaalsContact CZ-C 3.5Å; R564-N603 VanDerWaalsContact CZ-O 3.3Å; R564-N603 PolarHBondContact NH1-O 2.85Å; R564-N603 VanDerWaalsContact NH2-C 3.34Å; R564-N603 PolarHBondContact NH2-O 3.27Å; R564-S604 VanDerWaalsContact NH1-CA 3.29Å
565R96.2Very high96.2Very high4 Ų446.7 Ų46.72%0.01524%0.238CC..  trans-114.887173.6-60.717369.2-144.514.3109.5G297 T299 N336 D337 D338 C341 G545 R563 K567 D568G297-R565 VanDerWaalsContact C-NH2 3.34Å; T299-R565 PolarHBondContact O-NH1 3.34Å; T299-R565 PolarHBondContact O-NH2 2.79Å; N336-R565 WeakPolarHBondContact O-CA 3.49Å; D337-R565 IonicContact OD1-CZ 3.21Å; D337-R565 IonicContact OD1-NE 3.36Å; D337-R565 PolarHBondContact OD1-NE 3.16Å; D337-R565 IonicContact OD1-NH2 3.67Å; D337-R565 PolarHBondContact OD1-NH2 3.12Å; D337-R565 IonicContact OD2-NH2 2.7Å; D338-R565 HydrophobicContact CB-CG 4.37Å; C341-R565 PolarHBondContact SG-NH1 2.91Å; G545-R565 WeakPolarHBondContact CA-O 3.16Å; G545-R565 PolarHBondContact O-N 3.45Å; R563-R565 PolarHBondContact O-N 3.23Å; R565-K567 PolarHBondContact O-N 2.75Å; R565-D568 HydrophobicContact CB-CB 4.1Å; R565-D568 IonicContact NH1-OD2 2.81Å; R565-D568 PolarHBondContact NH1-OD2 3.18Å; R565-D568 WeakPolarHBondContact O-CB 3.38Å; R565-D568 PolarHBondContact O-N 2.88Å
566P95Very high96.3Very high29 Ų2949.6 Ų49.619%0.18826%0.258CS..THydrogen-bonded Turntrans-62.9-20.3-165.820.7-31.4000115.3N336 R543 R564N336-P566 HydrophobicContact CB-CG 4.04Å; N336-P566 WeakPolarHBondContact OD1-CG 3.44Å; R543-P566 PolarHBondContact NH2-O 2.69Å; R564-P566 WeakPolarHBondContact O-CD 3.41Å
567K95.3Very high96.3Very high116 Ų11648.6 Ų48.650%0.50425%0.247SC..THydrogen-bonded Turntrans-81.3-23.1177.4-65.1175.5-179172.70112.4D296 T298 R565 T569D296-K567 WeakPolarHBondContact O-CD 3.49Å; T298-K567 HydrophobicContact CG2-CB 3.72Å; T298-K567 WeakPolarHBondContact CG2-O 3.34Å; R565-K567 PolarHBondContact O-N 2.75Å; K567-T569 PolarHBondContact O-N 3Å
568D96.9Very high96.3Very high3 Ų350.1 Ų50.12%0.01625%0.253CS..  trans-7695.2-179.7-172.10.1000111G297 R544 G545 R565 D570G297-D568 WeakPolarHBondContact O-CB 3.29Å; G297-D568 PolarHBondContact O-N 3.3Å; R544-D568 IonicContact CZ-OD1 3.32Å; R544-D568 IonicContact CZ-OD2 3.7Å; R544-D568 IonicContact NE-OD1 2.72Å; R544-D568 PolarHBondContact NE-OD1 3.37Å; R544-D568 IonicContact NE-OD2 3.48Å; R544-D568 PolarHBondContact NE-OD2 3.22Å; R544-D568 VanDerWaalsContact NH2-CG 3.29Å; R544-D568 IonicContact NH2-OD1 3.72Å; R544-D568 PolarHBondContact NH2-OD1 2.85Å; R544-D568 IonicContact NH2-OD2 2.65Å; R544-D568 PolarHBondContact NH2-OD2 3.33Å; G545-D568 VanDerWaalsContact CA-O 3.31Å; G545-D568 WeakPolarHBondContact CA-O 3.4Å; G545-D568 PolarHBondContact N-O 2.96Å; R565-D568 HydrophobicContact CB-CB 4.1Å; R565-D568 IonicContact NH1-OD2 2.81Å; R565-D568 PolarHBondContact NH1-OD2 3.18Å; R565-D568 WeakPolarHBondContact O-CB 3.38Å; R565-D568 PolarHBondContact O-N 2.88Å; D568-D570 VanDerWaalsContact OD1-CB 3.26Å; D568-D570 WeakPolarHBondContact OD1-CB 3.38Å; D568-D570 PolarHBondContact OD1-N 3.44Å; D568-D570 VanDerWaalsContact OD1-N 3.16Å
569T96.4Very high96.2Very high92 Ų9249 Ų4956%0.56425%0.246SC*.  trans-95.312.7177.856.70000113K567 N571K567-T569 PolarHBondContact O-N 3Å; T569-N571 PolarHBondContact O-N 3.11Å
570D96.5Very high96.3Very high16 Ų1649 Ų499%0.08625%0.246CC..  trans-55.9126.3179.5-175.495.3000110.9R543 R544 D568 T572 R573 G574R543-D570 CarbonylContact C-O 3.57Å; R544-D570 HydrophobicContact CB-CB 3.97Å; R544-D570 WeakPolarHBondContact CB-O 3.12Å; R544-D570 PolarHBondContact N-O 2.81Å; D568-D570 VanDerWaalsContact OD1-CB 3.26Å; D568-D570 WeakPolarHBondContact OD1-CB 3.38Å; D568-D570 PolarHBondContact OD1-N 3.44Å; D568-D570 VanDerWaalsContact OD1-N 3.16Å; D570-T572 PolarHBondContact OD2-N 3.48Å; D570-R573 IonicContact OD1-CZ 2.85Å; D570-R573 IonicContact OD1-NE 3.45Å; D570-R573 PolarHBondContact OD1-NE 2.87Å; D570-R573 IonicContact OD1-NH2 3.92Å; D570-R573 PolarHBondContact OD1-NH2 3.35Å; D570-R573 WeakPolarHBondContact OD2-CA 3.43Å; D570-R573 PolarHBondContact OD2-N 3.18Å; D570-G574 PolarHBondContact OD2-N 3.01Å
571N96.1Very high96.3Very high112 Ų11247.1 Ų47.160%0.59924%0.237SC*.  trans-12711.6-177.265.5-10.6000112.6T542 T569T542-N571 WeakPolarHBondContact O-CB 3.42Å; T569-N571 PolarHBondContact O-N 3.11Å
572T94.2Very high96.4Very high94 Ų9447.1 Ų47.158%0.57724%0.237SC*.SBendtrans-126.2-43.2-173.454.10000113.2D570D570-T572 PolarHBondContact OD2-N 3.48Å
573R93.7Very high96.4Very high149 Ų14947.1 Ų47.156%0.56224%0.237SC*.  trans-88.6-49.9-172.8-64.5-179.8-70.3176.8-1.6110.9D570D570-R573 IonicContact OD1-CZ 2.85Å; D570-R573 IonicContact OD1-NE 3.45Å; D570-R573 PolarHBondContact OD1-NE 2.87Å; D570-R573 IonicContact OD1-NH2 3.92Å; D570-R573 PolarHBondContact OD1-NH2 3.35Å; D570-R573 WeakPolarHBondContact OD2-CA 3.43Å; D570-R573 PolarHBondContact OD2-N 3.18Å
574G96.1Very high96.7Very high7 Ų744.8 Ų44.87%0.07223%0.228CC..  trans64.5-147.3-170.700000112I539 R544 D570I539-G574 CarbonylContact O-C 3.46Å; I539-G574 WeakPolarHBondContact O-CA 3.48Å; R544-G574 WeakPolarHBondContact CD-O 3.36Å; R544-G574 PolarHBondContact NH1-O 2.82Å; D570-G574 PolarHBondContact OD2-N 3.01Å
575F98.1Very high96.8Very high3 Ų343.7 Ų43.71%0.01322%0.224CC..EExtended strand (participates in β ladder)trans-111.9136.1167.9-62.1-83.2000108.7V300 T538 I539 R544 I547 L562 W578 F580V300-F575 HydrophobicContact CB-CE1 4.4Å; V300-F575 HydrophobicContact CG1-CD1 4.05Å; V300-F575 HydrophobicContact CG1-CE1 3.8Å; V300-F575 HydrophobicContact CG2-CE1 3.72Å; V300-F575 HydrophobicContact CG2-CZ 4.23Å; T538-F575 CarbonylContact C-O 3.56Å; T538-F575 VanDerWaalsContact CA-O 3.32Å; T538-F575 WeakPolarHBondContact CA-O 3.47Å; I539-F575 HydrophobicContact CG2-CB 4.07Å; I539-F575 HydrophobicContact CG2-CD2 3.86Å; I539-F575 HydrophobicContact CG2-CG 4.44Å; I539-F575 PolarHBondContact N-O 2.9Å; I539-F575 PolarHBondContact O-N 3.21Å; R544-F575 HydrophobicContact CG-CD2 3.87Å; R544-F575 HydrophobicContact CG-CE2 3.34Å; R544-F575 HydrophobicContact CG-CZ 3.88Å; I547-F575 HydrophobicContact CD1-CD2 4.3Å; I547-F575 HydrophobicContact CD1-CE2 4.28Å; L562-F575 HydrophobicContact CD2-CE2 3.68Å; L562-F575 HydrophobicContact CD2-CZ 3.79Å; F575-W578 HydrophobicContact CB-CB 3.82Å; F575-W578 HydrophobicContact CD1-CB 3.86Å; F575-W578 AromaticContact CD1-CD1 3.99Å; F575-W578 HydrophobicContact CD1-CD2 4.23Å; F575-W578 AromaticContact CD1-CG 3.72Å; F575-W578 HydrophobicContact CD1-CG 3.72Å; F575-W578 HydrophobicContact CE1-CG 4.42Å; F575-W578 HydrophobicContact CG-CB 4.26Å; F575-F580 HydrophobicContact CB-CE2 4.47Å; F575-F580 HydrophobicContact CD1-CE2 4.23Å; F575-F580 AromaticContact CD1-CZ 3.7Å; F575-F580 HydrophobicContact CD1-CZ 3.7Å; F575-F580 HydrophobicContact CD2-CE2 4.49Å; F575-F580 HydrophobicContact CD2-CZ 4.05Å; F575-F580 HydrophobicContact CE1-CE1 4.26Å; F575-F580 AromaticContact CE1-CZ 3.67Å; F575-F580 HydrophobicContact CE1-CZ 3.67Å; F575-F580 HydrophobicContact CE2-CZ 4.02Å; F575-F580 HydrophobicContact CG-CE2 4.16Å; F575-F580 AromaticContact CG-CZ 3.89Å; F575-F580 HydrophobicContact CG-CZ 3.89Å; F575-F580 HydrophobicContact CZ-CE1 4.42Å; F575-F580 AromaticContact CZ-CZ 3.84Å; F575-F580 HydrophobicContact CZ-CZ 3.84Å
576T97.3Very high97Very high97 Ų9743.5 Ų43.560%0.59522%0.224SC*.EExtended strand (participates in β ladder)trans-125.4110.8178.8-61.70000108.5T538 W578T538-T576 HydrophobicContact CG2-CG2 4.47Å; T576-W578 PolarHBondContact O-N 3.17Å; T576-W578 VanDerWaalsContact O-N 3.08Å
577K97.1Very high97.1Very high114 Ų11442.2 Ų42.250%0.49622%0.215SC..EExtended strand (participates in β ladder)trans44.638.7-173.1-65.5-172.2171.7-166.10112.8I537 T538 E615I537-K577 PolarHBondContact O-N 2.79Å; T538-K577 PolarHBondContact OG1-N 2.79Å; K577-E615 VanDerWaalsContact CE-CD 3.41Å; K577-E615 WeakPolarHBondContact CE-OE1 3.33Å; K577-E615 WeakPolarHBondContact CE-OE2 3.45Å; K577-E615 VanDerWaalsContact CG-OE2 3.27Å; K577-E615 WeakPolarHBondContact CG-OE2 3.32Å; K577-E615 IonicContact NZ-OE1 2.95Å; K577-E615 PolarHBondContact NZ-OE1 2.96Å
578W98Very high97.2Very high37 Ų3736.7 Ų36.714%0.1419%0.191CC..EExtended strand (participates in β ladder)trans-74127-176.3-173.3-97.2000109.8V300 D301 N340 C341 A535 F536 I537 F575 T576 F580V300-W578 HydrophobicContact CG1-CD2 3.86Å; V300-W578 HydrophobicContact CG1-CE3 3.74Å; V300-W578 HydrophobicContact CG1-CH2 3.57Å; V300-W578 HydrophobicContact CG1-CZ2 3.69Å; V300-W578 HydrophobicContact CG1-CZ3 3.6Å; D301-W578 WeakPolarHBondContact O-CH2 3.33Å; N340-W578 PolarHBondContact O-NE1 2.93Å; C341-W578 WeakPolarHBondContact O-CZ2 3.36Å; A535-W578 VanDerWaalsContact O-O 3.11Å; F536-W578 VanDerWaalsContact CA-O 3.31Å; F536-W578 WeakPolarHBondContact CA-O 3.33Å; I537-W578 PolarHBondContact N-O 2.98Å; I537-W578 PolarHBondContact O-N 3.36Å; F575-W578 HydrophobicContact CB-CB 3.82Å; F575-W578 HydrophobicContact CD1-CB 3.86Å; F575-W578 AromaticContact CD1-CD1 3.99Å; F575-W578 HydrophobicContact CD1-CD2 4.23Å; F575-W578 AromaticContact CD1-CG 3.72Å; F575-W578 HydrophobicContact CD1-CG 3.72Å; F575-W578 HydrophobicContact CE1-CG 4.42Å; F575-W578 HydrophobicContact CG-CB 4.26Å; T576-W578 PolarHBondContact O-N 3.17Å; T576-W578 VanDerWaalsContact O-N 3.08Å; W578-F580 VanDerWaalsContact C-N 3.34Å; W578-F580 HydrophobicContact CB-CD2 4.46Å; W578-F580 HydrophobicContact CB-CE2 4.07Å; W578-F580 AromaticContact CD1-CD1 3.81Å; W578-F580 AromaticContact CD1-CD2 3.73Å; W578-F580 AromaticContact CD1-CE1 3.62Å; W578-F580 AromaticContact CD1-CE2 3.56Å; W578-F580 AromaticContact CD1-CG 3.85Å; W578-F580 AromaticContact CD1-CZ 3.5Å; W578-F580 VanDerWaalsContact CD1-CZ 3.5Å; W578-F580 HydrophobicContact CG-CE2 4.17Å; W578-F580 HydrophobicContact CG-CZ 4.29Å; W578-F580 PolarHBondContact O-N 2.95Å
579P97.3Very high97.3Very high37 Ų3737.2 Ų37.224%0.2419%0.194CC..EExtended strand (participates in β ladder)trans-85.168.2-170.735.8-37.4000111.8F536 M581F536-P579 HydrophobicContact CD1-CB 3.86Å; F536-P579 HydrophobicContact CE1-CB 3.57Å; F536-P579 HydrophobicContact CZ-CB 4.04Å; P579-M581 PolarHBondContact O-N 3.19Å; P579-M581 VanDerWaalsContact O-N 3.14Å
580F98.3Very high97.3Very high0 Ų032.9 Ų32.90%017%0.167CC..EExtended strand (participates in β ladder)trans-57.2123.9175.4-68-80.3000109.8N340 Q534 A535 I537 L549 L561 L562 F575 W578N340-F580 HydrophobicContact CB-CD1 4.07Å; N340-F580 WeakPolarHBondContact OD1-CA 3.24Å; Q534-F580 CarbonylContact C-O 3.51Å; Q534-F580 WeakPolarHBondContact CA-O 3.09Å; A535-F580 PolarHBondContact N-O 3.31Å; A535-F580 PolarHBondContact O-N 2.96Å; I537-F580 HydrophobicContact CB-CD2 4.04Å; I537-F580 HydrophobicContact CB-CE2 4.08Å; I537-F580 HydrophobicContact CD1-CD2 3.92Å; I537-F580 HydrophobicContact CD1-CE2 4.39Å; I537-F580 HydrophobicContact CG1-CD2 4.3Å; L549-F580 HydrophobicContact CD1-CD1 4.19Å; L549-F580 HydrophobicContact CD1-CD2 3.76Å; L549-F580 HydrophobicContact CD1-CE1 3.98Å; L549-F580 HydrophobicContact CD1-CE2 3.51Å; L549-F580 HydrophobicContact CD1-CG 4.09Å; L549-F580 HydrophobicContact CD1-CZ 3.63Å; L561-F580 HydrophobicContact CB-CB 4.24Å; L561-F580 HydrophobicContact CD1-CB 4.12Å; L562-F580 HydrophobicContact CB-CD1 4.35Å; L562-F580 HydrophobicContact CB-CE1 3.89Å; L562-F580 HydrophobicContact CD1-CE1 4.19Å; L562-F580 HydrophobicContact CD2-CE1 3.99Å; L562-F580 HydrophobicContact CD2-CZ 3.95Å; L562-F580 HydrophobicContact CG-CE1 4.24Å; F575-F580 HydrophobicContact CB-CE2 4.47Å; F575-F580 HydrophobicContact CD1-CE2 4.23Å; F575-F580 AromaticContact CD1-CZ 3.7Å; F575-F580 HydrophobicContact CD1-CZ 3.7Å; F575-F580 HydrophobicContact CD2-CE2 4.49Å; F575-F580 HydrophobicContact CD2-CZ 4.05Å; F575-F580 HydrophobicContact CE1-CE1 4.26Å; F575-F580 AromaticContact CE1-CZ 3.67Å; F575-F580 HydrophobicContact CE1-CZ 3.67Å; F575-F580 HydrophobicContact CE2-CZ 4.02Å; F575-F580 HydrophobicContact CG-CE2 4.16Å; F575-F580 AromaticContact CG-CZ 3.89Å; F575-F580 HydrophobicContact CG-CZ 3.89Å; F575-F580 HydrophobicContact CZ-CE1 4.42Å; F575-F580 AromaticContact CZ-CZ 3.84Å; F575-F580 HydrophobicContact CZ-CZ 3.84Å; W578-F580 VanDerWaalsContact C-N 3.34Å; W578-F580 HydrophobicContact CB-CD2 4.46Å; W578-F580 HydrophobicContact CB-CE2 4.07Å; W578-F580 AromaticContact CD1-CD1 3.81Å; W578-F580 AromaticContact CD1-CD2 3.73Å; W578-F580 AromaticContact CD1-CE1 3.62Å; W578-F580 AromaticContact CD1-CE2 3.56Å; W578-F580 AromaticContact CD1-CG 3.85Å; W578-F580 AromaticContact CD1-CZ 3.5Å; W578-F580 VanDerWaalsContact CD1-CZ 3.5Å; W578-F580 HydrophobicContact CG-CE2 4.17Å; W578-F580 HydrophobicContact CG-CZ 4.29Å; W578-F580 PolarHBondContact O-N 2.95Å
581M98Very high97.4Very high2 Ų234.2 Ų34.21%0.0117%0.171CC..EExtended strand (participates in β ladder)trans-117.1149.3-172.5-166.2-131.66700111.1N340 A346 M348 A370 H532 V533 Q534 P579 T583N340-M581 PolarHBondContact ND2-O 2.81Å; N340-M581 PolarHBondContact OD1-N 3.33Å; A346-M581 VanDerWaalsContact O-CB 3.25Å; A346-M581 WeakPolarHBondContact O-CB 3.16Å; M348-M581 HydrophobicContact CB-SD 4.32Å; A370-M581 WeakPolarHBondContact CB-O 3.21Å; H532-M581 HydrophobicContact CB-SD 4.43Å; V533-M581 CarbonylContact O-C 3.43Å; V533-M581 VanDerWaalsContact O-CA 3.32Å; V533-M581 WeakPolarHBondContact O-CA 2.98Å; Q534-M581 HydrophobicContact CG-CB 4.12Å; Q534-M581 HydrophobicContact CG-CG 3.78Å; P579-M581 PolarHBondContact O-N 3.19Å; P579-M581 VanDerWaalsContact O-N 3.14Å; M581-T583 HydrophobicContact CE-CG2 3.59Å
582T98.5Very high97.5Very high0 Ų029.9 Ų29.90%015%0.153CC..EExtended strand (participates in β ladder)trans-140.6144.2168.2-169.60000113.5A370 V533 S559 L561 H584 M585A370-T582 WeakPolarHBondContact O-CA 3.4Å; A370-T582 PolarHBondContact O-OG1 2.96Å; A370-T582 VanDerWaalsContact O-OG1 3.12Å; V533-T582 HydrophobicContact CB-CG2 4.03Å; V533-T582 PolarHBondContact N-O 3.36Å; V533-T582 PolarHBondContact O-N 2.91Å; S559-T582 PolarHBondContact OG-OG1 3.02Å; L561-T582 HydrophobicContact CD2-CG2 3.82Å; T582-H584 PolarHBondContact OG1-N 3.48Å; T582-M585 HydrophobicContact CG2-CE 4.2Å; T582-M585 HydrophobicContact CG2-SD 3.83Å
583T98.3Very high97.7Very high3 Ų330.4 Ų30.42%0.01815%0.147CC..  trans-103-7.3172.5580000112.5A370 T372 L373 F469 M581 M585 W586A370-T583 PolarHBondContact O-N 3.15Å; A370-T583 VanDerWaalsContact O-N 3.08Å; T372-T583 PolarHBondContact O-OG1 2.98Å; L373-T583 HydrophobicContact CD1-CG2 3.93Å; F469-T583 WeakPolarHBondContact CZ-O 3.37Å; M581-T583 HydrophobicContact CE-CG2 3.59Å; T583-M585 PolarHBondContact O-N 3.22Å; T583-W586 VanDerWaalsContact O-CB 3.32Å; T583-W586 WeakPolarHBondContact O-CB 3.39Å; T583-W586 PolarHBondContact O-N 2.96Å
584H98.3Very high97.9Very high0 Ų023.3 Ų23.30%012%0.12CC..THydrogen-bonded Turntrans-62.1-21.4-172.4-65.1165.3000114.5N457 F463 H465 S559 T582 W586N457-H584 WeakPolarHBondContact CB-O 3.45Å; N457-H584 PolarHBondContact ND2-O 2.82Å; F463-H584 HydrophobicContact CD1-CB 4.22Å; F463-H584 HydrophobicContact CD2-CB 3.69Å; F463-H584 AromaticContact CD2-CD2 3.28Å; F463-H584 WeakPolarHBondContact CD2-CD2 3.48Å; F463-H584 AromaticContact CD2-CE1 3.71Å; F463-H584 AromaticContact CD2-CG 3.24Å; F463-H584 AromaticContact CD2-ND1 3.53Å; F463-H584 AromaticContact CD2-NE2 3.58Å; F463-H584 HydrophobicContact CE1-CB 4.16Å; F463-H584 HydrophobicContact CE2-CB 3.64Å; F463-H584 AromaticContact CE2-CD2 3.93Å; F463-H584 AromaticContact CE2-CE1 3.87Å; F463-H584 AromaticContact CE2-CG 3.39Å; F463-H584 AromaticContact CE2-ND1 3.37Å; F463-H584 WeakPolarHBondContact CE2-ND1 3.31Å; F463-H584 HydrophobicContact CG-CB 3.99Å; F463-H584 AromaticContact CG-CD2 3.8Å; F463-H584 AromaticContact CG-CG 3.9Å; F463-H584 HydrophobicContact CZ-CB 3.87Å; H465-H584 AromaticContact CD2-CE1 3.51Å; H465-H584 AromaticContact CE1-CE1 3.58Å; H465-H584 AromaticContact CE1-ND1 3.86Å; H465-H584 AromaticContact CG-CE1 3.74Å; H465-H584 AromaticContact ND1-CE1 3.82Å; H465-H584 AromaticContact NE2-CE1 3.38Å; H465-H584 PolarHBondContact NE2-CE1 2.61Å; H465-H584 AromaticContact NE2-ND1 3.73Å; S559-H584 PolarHBondContact OG-ND1 3.19Å; T582-H584 PolarHBondContact OG1-N 3.48Å; H584-W586 VanDerWaalsContact C-N 3.29Å
585M98Very high98Very high2 Ų225 Ų251%0.0113%0.128CC..THydrogen-bonded Turntrans-94.217.9178.8-58146.3-178.700112L530 V533 L551 T557 T582 T583 S587 E588 W594L530-M585 VanDerWaalsContact CB-O 3.32Å; L530-M585 WeakPolarHBondContact CB-O 3.4Å; L530-M585 HydrophobicContact CD1-CB 3.98Å; V533-M585 HydrophobicContact CB-SD 4.33Å; V533-M585 HydrophobicContact CG2-CB 4.42Å; V533-M585 HydrophobicContact CG2-SD 3.99Å; L551-M585 HydrophobicContact CB-CE 4.26Å; L551-M585 HydrophobicContact CD2-CE 4.2Å; L551-M585 HydrophobicContact CG-CE 4.05Å; L551-M585 WeakPolarHBondContact O-CE 3.33Å; T557-M585 HydrophobicContact CG2-CG 4.01Å; T582-M585 HydrophobicContact CG2-CE 4.2Å; T582-M585 HydrophobicContact CG2-SD 3.83Å; T583-M585 PolarHBondContact O-N 3.22Å; M585-S587 PolarHBondContact O-N 3.32Å; M585-E588 VanDerWaalsContact O-CB 3.29Å; M585-E588 WeakPolarHBondContact O-CB 3.26Å; M585-E588 WeakPolarHBondContact O-CG 3.17Å; M585-E588 PolarHBondContact O-N 2.97Å; M585-E588 VanDerWaalsContact O-N 3.13Å; M585-W594 HydrophobicContact CE-CZ3 3.89Å; M585-W594 HydrophobicContact SD-CH2 3.59Å; M585-W594 VanDerWaalsContact SD-CH2 3.59Å; M585-W594 HydrophobicContact SD-CZ3 3.42Å; M585-W594 WeakPolarHBondContact SD-CZ3 3.4Å
586W98.5Very high98Very high1 Ų124.9 Ų24.90%0.00413%0.127CC..THydrogen-bonded Turntrans-51.3135.1179.3-160.8-84.1000111.5L373 Q433 H434 V437 N457 A459 L461 F469 E531 H532 T583 H584 E588 Y628L373-W586 HydrophobicContact CD1-CE3 4.16Å; L373-W586 HydrophobicContact CD1-CZ3 3.88Å; Q433-W586 HydrophobicContact CB-CH2 3.76Å; Q433-W586 HydrophobicContact CB-CZ2 4.41Å; H434-W586 AromaticContact CD2-CZ2 3.92Å; H434-W586 AromaticContact CE1-CE2 3.97Å; H434-W586 AromaticContact CE1-CZ2 3.67Å; H434-W586 AromaticContact CE1-NE1 3.79Å; H434-W586 AromaticContact CG-CZ2 3.82Å; H434-W586 AromaticContact ND1-CE2 3.91Å; H434-W586 AromaticContact ND1-CZ2 3.67Å; H434-W586 AromaticContact ND1-NE1 3.54Å; H434-W586 AromaticContact NE2-CZ2 3.83Å; V437-W586 HydrophobicContact CG1-CD2 4.47Å; V437-W586 HydrophobicContact CG1-CG 4.08Å; V437-W586 HydrophobicContact CG2-CD2 3.82Å; V437-W586 HydrophobicContact CG2-CE3 4.03Å; V437-W586 HydrophobicContact CG2-CG 4.26Å; V437-W586 HydrophobicContact CG2-CH2 4.38Å; V437-W586 HydrophobicContact CG2-CZ2 4.15Å; V437-W586 HydrophobicContact CG2-CZ3 4.31Å; N457-W586 PolarHBondContact ND2-O 3.19Å; A459-W586 WeakPolarHBondContact CB-O 3.22Å; L461-W586 HydrophobicContact CD1-CB 4.27Å; F469-W586 HydrophobicContact CE1-CB 4.39Å; F469-W586 HydrophobicContact CE2-CB 4.26Å; F469-W586 HydrophobicContact CZ-CB 3.6Å; F469-W586 HydrophobicContact CZ-CG 4.38Å; E531-W586 HydrophobicContact CB-CE3 4.43Å; E531-W586 HydrophobicContact CB-CH2 4.03Å; E531-W586 HydrophobicContact CB-CZ2 4.28Å; E531-W586 HydrophobicContact CB-CZ3 4.12Å; E531-W586 HydrophobicContact CG-CH2 4.11Å; E531-W586 HydrophobicContact CG-CZ2 3.91Å; E531-W586 WeakPolarHBondContact O-CZ3 3.42Å; H532-W586 AromaticContact NE2-CZ3 3.86Å; T583-W586 VanDerWaalsContact O-CB 3.32Å; T583-W586 WeakPolarHBondContact O-CB 3.39Å; T583-W586 PolarHBondContact O-N 2.96Å; H584-W586 VanDerWaalsContact C-N 3.29Å; W586-E588 PolarHBondContact O-N 3.07Å; W586-Y628 PolarHBondContact NE1-OH 3Å
587S97.9Very high98.1Very high1 Ų121.5 Ų21.51%0.00711%0.106CC..THydrogen-bonded Turntrans64.79.3-178.7-61.70000116.4L530 M585 Y628 H649 F654L530-S587 WeakPolarHBondContact O-CA 3.26Å; L530-S587 PolarHBondContact O-N 3.04Å; M585-S587 PolarHBondContact O-N 3.32Å; S587-Y628 PolarHBondContact OG-OH 3.21Å; S587-H649 PolarHBondContact O-NE2 3.11Å; S587-F654 WeakPolarHBondContact O-CZ 3.14Å
588E98.2Very high98.2Very high0 Ų016 Ų160%08%0.082CC..  trans-78.3161.2173.5-70.9-179.4-16400113.3N457 G458 A459 L530 S553 M555 T557 M585 W586 P590N457-E588 WeakPolarHBondContact CB-OE1 3.41Å; G458-E588 PolarHBondContact N-OE1 2.97Å; A459-E588 HydrophobicContact CB-CG 4.12Å; L530-E588 HydrophobicContact CD1-CB 4.1Å; L530-E588 PolarHBondContact N-O 3.41Å; S553-E588 VanDerWaalsContact CB-OE2 3.23Å; S553-E588 WeakPolarHBondContact CB-OE2 3.46Å; S553-E588 PolarHBondContact OG-OE2 2.87Å; M555-E588 HydrophobicContact CB-CG 4.41Å; M555-E588 HydrophobicContact CG-CB 4.36Å; M555-E588 HydrophobicContact SD-CB 3.57Å; M555-E588 VanDerWaalsContact SD-CB 3.57Å; M555-E588 HydrophobicContact SD-CG 3.76Å; T557-E588 WeakPolarHBondContact CB-OE1 3.34Å; T557-E588 PolarHBondContact OG1-OE1 2.76Å; M585-E588 VanDerWaalsContact O-CB 3.29Å; M585-E588 WeakPolarHBondContact O-CB 3.26Å; M585-E588 WeakPolarHBondContact O-CG 3.17Å; M585-E588 PolarHBondContact O-N 2.97Å; M585-E588 VanDerWaalsContact O-N 3.13Å; W586-E588 PolarHBondContact O-N 3.07Å; E588-P590 WeakPolarHBondContact O-CD 3.35Å
589N97.9Very high98.2Very high15 Ų1514.7 Ų14.78%0.088%0.08CC..  trans-78.7119.6167.2-178-8.3000109.2M555 R591 L653 F654M555-N589 HydrophobicContact SD-CB 4.02Å; M555-N589 PolarHBondContact SD-N 3.17Å; N589-R591 VanDerWaalsContact C-N 3.28Å; N589-R591 PolarHBondContact O-N 3.1Å; N589-R591 VanDerWaalsContact OD1-CB 3.32Å; N589-R591 WeakPolarHBondContact OD1-CB 3.38Å; N589-R591 VanDerWaalsContact OD1-CG 3.28Å; N589-R591 WeakPolarHBondContact OD1-CG 3.41Å; N589-R591 PolarHBondContact OD1-N 3.23Å; N589-L653 PolarHBondContact ND2-O 2.94Å; N589-F654 HydrophobicContact CB-CD1 3.94Å; N589-F654 HydrophobicContact CB-CE1 3.62Å; N589-F654 HydrophobicContact CB-CE2 4.35Å; N589-F654 HydrophobicContact CB-CG 4.46Å; N589-F654 HydrophobicContact CB-CZ 3.84Å; N589-F654 VanDerWaalsContact N-CZ 3.29Å
590P97.8Very high98.2Very high0 Ų013.6 Ų13.60%07%0.072CC..  trans-76.1-6.5-179.930.6-35.6000115T516 A518 V527 N528 L530 E588 W594 V620T516-P590 VanDerWaalsContact CG2-O 3.26Å; T516-P590 WeakPolarHBondContact CG2-O 3.07Å; A518-P590 HydrophobicContact CB-CB 3.97Å; A518-P590 HydrophobicContact CB-CG 3.5Å; V527-P590 HydrophobicContact CB-CG 4.44Å; V527-P590 HydrophobicContact CG1-CG 4.2Å; V527-P590 WeakPolarHBondContact O-CG 3.16Å; N528-P590 WeakPolarHBondContact O-CD 3.36Å; L530-P590 HydrophobicContact CD1-CB 4.08Å; L530-P590 HydrophobicContact CD2-CB 3.85Å; L530-P590 HydrophobicContact CD2-CG 4.37Å; L530-P590 HydrophobicContact CG-CB 3.92Å; L530-P590 HydrophobicContact CG-CG 4.33Å; E588-P590 WeakPolarHBondContact O-CD 3.35Å; P590-W594 HydrophobicContact CB-CZ2 4.32Å; P590-W594 PolarHBondContact O-NE1 3.26Å; P590-V620 HydrophobicContact CB-CB 4.41Å; P590-V620 HydrophobicContact CB-CG1 4.27Å; P590-V620 HydrophobicContact CB-CG2 4.31Å
591R97.6Very high98Very high44 Ų4415.2 Ų15.217%0.1668%0.081CC..  trans-80.7137-173.1-60.3-176.9-163.3146.2-1.1112.8T516 D517 A518 N528 P554 N589 A656T516-R591 CarbonylContact O-C 3.58Å; T516-R591 WeakPolarHBondContact O-CA 3.33Å; D517-R591 WeakPolarHBondContact O-CG 3.44Å; A518-R591 HydrophobicContact CB-CG 3.87Å; N528-R591 PolarHBondContact OD1-NH2 3.2Å; P554-R591 WeakPolarHBondContact CB-O 3.39Å; P554-R591 WeakPolarHBondContact CG-O 3.3Å; N589-R591 VanDerWaalsContact C-N 3.28Å; N589-R591 PolarHBondContact O-N 3.1Å; N589-R591 VanDerWaalsContact OD1-CB 3.32Å; N589-R591 WeakPolarHBondContact OD1-CB 3.38Å; N589-R591 VanDerWaalsContact OD1-CG 3.28Å; N589-R591 WeakPolarHBondContact OD1-CG 3.41Å; N589-R591 PolarHBondContact OD1-N 3.23Å; R591-A656 PolarHBondContact NH1-O 3.33Å
592G97.5Very high97.8Very high21 Ų2119.8 Ų19.822%0.21611%0.112CC..EExtended strand (participates in β ladder)trans113.6-155.1178.500000111.9D515 T516D515-G592 WeakPolarHBondContact OD1-CA 3.34Å; T516-G592 PolarHBondContact N-O 2.93Å; T516-G592 VanDerWaalsContact N-O 3.15Å; T516-G592 PolarHBondContact O-N 3.01Å
593K98.4Very high97.6Very high106 Ų10625.4 Ų25.446%0.46114%0.143SC..EExtended strand (participates in β ladder)trans-81.8122.2-171.7-174.5-176.8-69.9-1570112.4E513 P554E513-K593 HydrophobicContact CB-CD 4.46Å; E513-K593 HydrophobicContact CB-CG 4.36Å; E513-K593 VanDerWaalsContact CD-NZ 3.31Å; E513-K593 HydrophobicContact CG-CD 4.16Å; E513-K593 HydrophobicContact CG-CG 4.46Å; E513-K593 IonicContact OE1-NZ 3.12Å; E513-K593 PolarHBondContact OE1-NZ 3.25Å; E513-K593 VanDerWaalsContact OE2-CE 3.25Å; E513-K593 WeakPolarHBondContact OE2-CE 3.3Å; E513-K593 IonicContact OE2-NZ 2.79Å; E513-K593 PolarHBondContact OE2-NZ 3.45Å; P554-K593 WeakPolarHBondContact CA-O 3.13Å
594W98.7Very high97.3Very high0 Ų025.9 Ų25.90%015%0.146CC..EExtended strand (participates in β ladder)trans-98.5139.7166.8-71.780.6000110.6E513 L514 L530 V533 L551 T552 P554 M585 P590 L618 V620E513-W594 VanDerWaalsContact CA-O 3.28Å; E513-W594 WeakPolarHBondContact CA-O 3.44Å; L514-W594 PolarHBondContact N-O 2.9Å; L514-W594 PolarHBondContact O-N 2.67Å; L530-W594 HydrophobicContact CD1-CH2 4Å; L530-W594 HydrophobicContact CD1-CZ2 4.04Å; V533-W594 HydrophobicContact CG1-CH2 3.96Å; V533-W594 HydrophobicContact CG1-CZ3 3.93Å; V533-W594 HydrophobicContact CG2-CH2 3.84Å; V533-W594 HydrophobicContact CG2-CZ3 4.49Å; L551-W594 HydrophobicContact CD1-CE3 3.87Å; L551-W594 HydrophobicContact CD1-CZ3 4.45Å; L551-W594 HydrophobicContact CD2-CE3 3.99Å; L551-W594 HydrophobicContact CD2-CZ3 3.76Å; L551-W594 HydrophobicContact CG-CE3 3.84Å; L551-W594 HydrophobicContact CG-CZ3 3.93Å; T552-W594 WeakPolarHBondContact O-CA 3.44Å; P554-W594 HydrophobicContact CG-CD2 4.47Å; P554-W594 HydrophobicContact CG-CG 4.36Å; M585-W594 HydrophobicContact CE-CZ3 3.89Å; M585-W594 HydrophobicContact SD-CH2 3.59Å; M585-W594 VanDerWaalsContact SD-CH2 3.59Å; M585-W594 HydrophobicContact SD-CZ3 3.42Å; M585-W594 WeakPolarHBondContact SD-CZ3 3.4Å; P590-W594 HydrophobicContact CB-CZ2 4.32Å; P590-W594 PolarHBondContact O-NE1 3.26Å; W594-L618 HydrophobicContact CB-CD2 3.77Å; W594-L618 HydrophobicContact CD2-CD1 4.46Å; W594-L618 HydrophobicContact CD2-CD2 3.6Å; W594-L618 HydrophobicContact CE3-CD1 4.27Å; W594-L618 HydrophobicContact CE3-CD2 4.19Å; W594-L618 HydrophobicContact CG-CD2 3.38Å; W594-V620 HydrophobicContact CZ2-CG1 4.03Å
595L98.7Very high97Very high43 Ų4334 Ų3423%0.22518%0.181CC..EExtended strand (participates in β ladder)trans-122.3118.1178175.168.2000110.3F511 L512 E513 L551 T552F511-L595 HydrophobicContact CB-CD1 3.98Å; F511-L595 HydrophobicContact CD1-CD1 4.26Å; L512-L595 WeakPolarHBondContact O-CA 3.48Å; E513-L595 HydrophobicContact CG-CD1 3.98Å; L551-L595 WeakPolarHBondContact CA-O 3.36Å; T552-L595 PolarHBondContact N-O 3.25Å; T552-L595 PolarHBondContact O-N 3.38Å
596L98.7Very high96.8Very high0 Ų035.7 Ų35.70%019%0.191CC..EExtended strand (participates in β ladder)trans-98.2119.6167.6179.666.6000109.3L512 I537 F550 L551 I598 W616L512-L596 HydrophobicContact CB-CB 4.43Å; L512-L596 PolarHBondContact N-O 2.96Å; L512-L596 PolarHBondContact O-N 2.77Å; I537-L596 HydrophobicContact CD1-CD1 4.21Å; I537-L596 HydrophobicContact CD1-CD2 3.98Å; I537-L596 HydrophobicContact CG1-CD2 4.43Å; F550-L596 WeakPolarHBondContact O-CA 3.44Å; L551-L596 HydrophobicContact CD1-CB 4.37Å; L551-L596 HydrophobicContact CD1-CD1 4.48Å; L596-I598 HydrophobicContact CD1-CG1 4.41Å; L596-I598 HydrophobicContact CD2-CD1 3.81Å; L596-I598 HydrophobicContact CD2-CG1 4.13Å; L596-I598 HydrophobicContact CG-CD1 4.16Å; L596-I598 HydrophobicContact CG-CG1 3.92Å; L596-W616 HydrophobicContact CB-CD2 4.07Å; L596-W616 HydrophobicContact CB-CE3 3.87Å; L596-W616 HydrophobicContact CB-CH2 3.44Å; L596-W616 VanDerWaalsContact CB-CH2 3.44Å; L596-W616 HydrophobicContact CB-CZ2 3.65Å; L596-W616 HydrophobicContact CB-CZ3 3.56Å; L596-W616 HydrophobicContact CD2-CB 4.12Å; L596-W616 HydrophobicContact CD2-CD2 3.39Å; L596-W616 HydrophobicContact CD2-CE3 3.75Å; L596-W616 HydrophobicContact CD2-CG 3.56Å; L596-W616 HydrophobicContact CD2-CZ2 4.32Å; L596-W616 HydrophobicContact CD2-CZ3 4.34Å; L596-W616 HydrophobicContact CG-CD2 4.36Å; L596-W616 HydrophobicContact CG-CE3 4.47Å
597T98.5Very high96.4Very high25 Ų2540.3 Ų40.315%0.15322%0.221CC..EExtended strand (participates in β ladder)trans-104.8125.3172.9-560000109.2P509 I510 F511 F550P509-T597 HydrophobicContact CB-CG2 4.22Å; I510-T597 WeakPolarHBondContact O-CA 3.34Å; F511-T597 HydrophobicContact CD1-CG2 4Å; F511-T597 WeakPolarHBondContact CD1-OG1 3.49Å; F511-T597 HydrophobicContact CE1-CG2 3.66Å; F511-T597 HydrophobicContact CZ-CG2 4.35Å; F550-T597 PolarHBondContact N-O 3.48Å; F550-T597 PolarHBondContact O-N 3.26Å
598I98.5Very high96.3Very high0 Ų047.5 Ų47.50%026%0.258CS..EExtended strand (participates in β ladder)trans-122.4122.3178.2-53.3174.4000108.3A504 P509 I510 I539 I547 T548 L549 L596 L613A504-I598 HydrophobicContact CB-CG2 4.43Å; P509-I598 CarbonylContact C-O 3.54Å; P509-I598 VanDerWaalsContact CA-O 3.25Å; P509-I598 WeakPolarHBondContact CA-O 3.45Å; P509-I598 WeakPolarHBondContact CB-O 3.49Å; I510-I598 HydrophobicContact CD1-CB 3.97Å; I510-I598 HydrophobicContact CD1-CD1 3.85Å; I510-I598 HydrophobicContact CD1-CG1 4.32Å; I510-I598 HydrophobicContact CD1-CG2 4.47Å; I510-I598 HydrophobicContact CG1-CB 3.59Å; I510-I598 HydrophobicContact CG1-CD1 4.29Å; I510-I598 HydrophobicContact CG1-CG1 4.21Å; I510-I598 HydrophobicContact CG1-CG2 4.4Å; I510-I598 PolarHBondContact N-O 3.45Å; I510-I598 PolarHBondContact O-N 2.88Å; I539-I598 HydrophobicContact CD1-CD1 4.36Å; I539-I598 HydrophobicContact CD1-CG2 3.57Å; I547-I598 HydrophobicContact CG2-CG2 4.36Å; T548-I598 WeakPolarHBondContact O-CA 3.43Å; L549-I598 HydrophobicContact CD2-CB 4.1Å; L549-I598 HydrophobicContact CD2-CD1 4.2Å; L549-I598 HydrophobicContact CD2-CG1 3.62Å; L549-I598 HydrophobicContact CD2-CG2 3.83Å; L596-I598 HydrophobicContact CD1-CG1 4.41Å; L596-I598 HydrophobicContact CD2-CD1 3.81Å; L596-I598 HydrophobicContact CD2-CG1 4.13Å; L596-I598 HydrophobicContact CG-CD1 4.16Å; L596-I598 HydrophobicContact CG-CG1 3.92Å; I598-L613 HydrophobicContact CD1-CB 4.28Å; I598-L613 HydrophobicContact CD1-CD1 3.94Å; I598-L613 HydrophobicContact CD1-CD2 3.54Å; I598-L613 HydrophobicContact CD1-CG 4.13Å
599G97.5Very high96.1Very high8 Ų847.6 Ų47.68%0.08226%0.259CS..EExtended strand (participates in β ladder)trans-126.7177.2179.800000112.9T548T548-G599 PolarHBondContact N-O 2.85Å; T548-G599 PolarHBondContact O-N 3.48Å
600L97.7Very high96.1Very high14 Ų1451.4 Ų51.47%0.07327%0.273CS..EExtended strand (participates in β ladder)trans-113134.5159.3-65.2-178.2000108.1L506 D546 I547 G609 A611L506-L600 HydrophobicContact CD1-CB 4.25Å; D546-L600 HydrophobicContact CB-CD2 4.09Å; D546-L600 CarbonylContact O-C 3.57Å; D546-L600 VanDerWaalsContact O-CA 3.24Å; D546-L600 WeakPolarHBondContact O-CA 3.4Å; I547-L600 HydrophobicContact CG1-CD2 4.27Å; L600-G609 VanDerWaalsContact CD1-C 3.46Å; L600-G609 WeakPolarHBondContact CD1-O 3.36Å; L600-A611 HydrophobicContact CD2-CB 4.08Å
601D95.6Very high96.1Very high35 Ų3551.4 Ų51.419%0.18727%0.273CS..  trans-61.3136.1-179.5-176.2-80.2000111.8L506 D546 T548 R564 N603 S604L506-D601 VanDerWaalsContact CD1-O 3.25Å; L506-D601 WeakPolarHBondContact CD1-O 3.3Å; D546-D601 PolarHBondContact O-N 2.77Å; T548-D601 HydrophobicContact CG2-CB 3.97Å; R564-D601 HydrophobicContact CB-CB 3.72Å; R564-D601 WeakPolarHBondContact CB-OD2 3.21Å; R564-D601 VanDerWaalsContact CD-CG 3.46Å; R564-D601 WeakPolarHBondContact CD-OD1 3.3Å; R564-D601 HydrophobicContact CG-CB 3.67Å; R564-D601 IonicContact CZ-OD1 3.86Å; R564-D601 IonicContact NE-OD1 3.48Å; R564-D601 IonicContact NH1-OD1 2.71Å; R564-D601 PolarHBondContact NH1-OD1 3.33Å; D601-N603 PolarHBondContact O-N 2.93Å; D601-N603 VanDerWaalsContact O-N 3.13Å; D601-N603 WeakPolarHBondContact OD1-CB 3.47Å; D601-N603 PolarHBondContact OD1-N 3.4Å; D601-S604 VanDerWaalsContact O-CB 3.24Å; D601-S604 WeakPolarHBondContact O-CB 3.3Å; D601-S604 PolarHBondContact O-N 3.16Å
602S93.8Very high96.1Very high97 Ų9751 Ų5168%0.67827%0.274SS*.THydrogen-bonded Turntrans-59.9-26.1-174.154.10000114.1S604S602-S604 PolarHBondContact O-N 2.97Å
603N93.4Very high96.2Very high119 Ų11950 Ų5064%0.63626%0.264SS*.THydrogen-bonded Turntrans-82.510.3177.9-62.4-48.2000112.4R564 D601 K605R564-N603 VanDerWaalsContact CZ-C 3.5Å; R564-N603 VanDerWaalsContact CZ-O 3.3Å; R564-N603 PolarHBondContact NH1-O 2.85Å; R564-N603 VanDerWaalsContact NH2-C 3.34Å; R564-N603 PolarHBondContact NH2-O 3.27Å; D601-N603 PolarHBondContact O-N 2.93Å; D601-N603 VanDerWaalsContact O-N 3.13Å; D601-N603 WeakPolarHBondContact OD1-CB 3.47Å; D601-N603 PolarHBondContact OD1-N 3.4Å; N603-K605 PolarHBondContact O-N 2.76Å
604S92.8Very high96.2Very high13 Ų1348 Ų489%0.09126%0.26CS..  trans-54.2136-174.3172.20000110.4D546 R564 D601 S602 D606D546-S604 VanDerWaalsContact CG-OG 3.29Å; D546-S604 WeakPolarHBondContact OD2-CB 3.12Å; D546-S604 PolarHBondContact OD2-OG 3.31Å; R564-S604 VanDerWaalsContact NH1-CA 3.29Å; D601-S604 VanDerWaalsContact O-CB 3.24Å; D601-S604 WeakPolarHBondContact O-CB 3.3Å; D601-S604 PolarHBondContact O-N 3.16Å; S602-S604 PolarHBondContact O-N 2.97Å; S604-D606 PolarHBondContact O-N 2.75Å; S604-D606 PolarHBondContact OG-N 3Å; S604-D606 PolarHBondContact OG-O 3.11Å
605K91.7Very high96.2Very high169 Ų16949.3 Ų49.374%0.73527%0.266SS*.SBendtrans-78.71.5173.2-62.6-175.4179.4179.70112.6N603N603-K605 PolarHBondContact O-N 2.76Å
606D93.6Very high96.2Very high39 Ų3947.3 Ų47.321%0.20926%0.256CS..  trans-121.287178.4-177.711.1000110T542 R543 S604 L608 G609T542-D606 WeakPolarHBondContact CB-OD2 3.19Å; T542-D606 PolarHBondContact OG1-OD2 2.56Å; R543-D606 HydrophobicContact CG-CB 4.37Å; S604-D606 PolarHBondContact O-N 2.75Å; S604-D606 PolarHBondContact OG-N 3Å; S604-D606 PolarHBondContact OG-O 3.11Å; D606-L608 PolarHBondContact O-N 2.84Å; D606-L608 PolarHBondContact OD1-N 2.98Å; D606-G609 VanDerWaalsContact CG-N 3.35Å; D606-G609 WeakPolarHBondContact O-CA 3.45Å; D606-G609 PolarHBondContact O-N 3.22Å; D606-G609 PolarHBondContact OD1-N 2.77Å; D606-G609 VanDerWaalsContact OD1-N 3.14Å; D606-G609 WeakPolarHBondContact OD2-CA 3.42Å
607P90.8Very high96.2Very high98 Ų9848.8 Ų48.864%0.63626%0.263SS*.THydrogen-bonded Turntrans-62.5-23.2-178.2-23.734.1000114.4G609P607-G609 VanDerWaalsContact C-N 3.34Å
608L93.9Very high96.2Very high151 Ų15147.6 Ų47.679%0.79126%0.256SS*.THydrogen-bonded Turntrans-96.56.2175.1-62.3179.8000112.1D606D606-L608 PolarHBondContact O-N 2.84Å; D606-L608 PolarHBondContact OD1-N 2.98Å
609G94.8Very high96.2Very high2 Ų248.1 Ų48.12%0.02126%0.259CS..  trans-61.4149-175.800000112.5T542 L600 D606 P607T542-G609 WeakPolarHBondContact OG1-CA 3.14Å; L600-G609 VanDerWaalsContact CD1-C 3.46Å; L600-G609 WeakPolarHBondContact CD1-O 3.36Å; D606-G609 VanDerWaalsContact CG-N 3.35Å; D606-G609 WeakPolarHBondContact O-CA 3.45Å; D606-G609 PolarHBondContact O-N 3.22Å; D606-G609 PolarHBondContact OD1-N 2.77Å; D606-G609 VanDerWaalsContact OD1-N 3.14Å; D606-G609 WeakPolarHBondContact OD2-CA 3.42Å; P607-G609 VanDerWaalsContact C-N 3.34Å
610Y97.5Very high96.2Very high96 Ų9647.8 Ų47.838%0.37626%0.256SS..EExtended strand (participates in β ladder)trans-146.6152.8177.763.8-91000110.5I503 A504 A541 T542 I612I503-Y610 HydrophobicContact CG2-CD2 4.43Å; A504-Y610 CarbonylContact O-C 3.55Å; A504-Y610 VanDerWaalsContact O-CA 3.25Å; A504-Y610 WeakPolarHBondContact O-CA 3.41Å; A504-Y610 WeakPolarHBondContact O-CB 3.41Å; A541-Y610 VanDerWaalsContact CA-O 3.23Å; A541-Y610 WeakPolarHBondContact CA-O 3.26Å; T542-Y610 HydrophobicContact CG2-CD1 3.6Å; T542-Y610 HydrophobicContact CG2-CE1 3.39Å; T542-Y610 HydrophobicContact CG2-CE2 4.32Å; T542-Y610 HydrophobicContact CG2-CG 4.18Å; T542-Y610 PolarHBondContact N-O 3.38Å; T542-Y610 PolarHBondContact OG1-N 3.11Å; Y610-I612 HydrophobicContact CD2-CD1 4.11Å; Y610-I612 HydrophobicContact CD2-CG1 3.72Å; Y610-I612 HydrophobicContact CE2-CD1 3.64Å; Y610-I612 HydrophobicContact CE2-CG1 3.76Å
611A98.2Very high96.3Very high0 Ų047.6 Ų47.60%025%0.254CS..EExtended strand (participates in β ladder)trans-119.2134.3170.200000109.8I503 A504 I539 K540 A541 I547 L600I503-A611 CarbonylContact C-O 3.57Å; I503-A611 VanDerWaalsContact CA-O 3.29Å; I503-A611 WeakPolarHBondContact CA-O 3.23Å; A504-A611 HydrophobicContact CB-CB 4.46Å; A504-A611 PolarHBondContact N-O 3.18Å; A504-A611 PolarHBondContact O-N 3.25Å; I539-A611 HydrophobicContact CD1-CB 3.86Å; I539-A611 HydrophobicContact CG1-CB 4.12Å; K540-A611 CarbonylContact O-C 3.56Å; K540-A611 VanDerWaalsContact O-CA 3.31Å; K540-A611 WeakPolarHBondContact O-CA 3.47Å; A541-A611 HydrophobicContact CB-CB 3.76Å; I547-A611 HydrophobicContact CG1-CB 4.21Å; L600-A611 HydrophobicContact CD2-CB 4.08Å
612I98.2Very high96.4Very high36 Ų3646 Ų4619%0.18525%0.246CC..EExtended strand (participates in β ladder)trans-108105.2177.6-54-177.1000108R501 K502 I503 I539 K540 Y610 T614R501-I612 HydrophobicContact CG-CG2 3.76Å; K502-I612 CarbonylContact O-C 3.08Å; K502-I612 WeakPolarHBondContact O-CA 3.37Å; I503-I612 HydrophobicContact CG1-CG1 4.44Å; I539-I612 WeakPolarHBondContact CA-O 3.3Å; K540-I612 PolarHBondContact N-O 2.9Å; K540-I612 PolarHBondContact O-N 3.46Å; Y610-I612 HydrophobicContact CD2-CD1 4.11Å; Y610-I612 HydrophobicContact CD2-CG1 3.72Å; Y610-I612 HydrophobicContact CE2-CD1 3.64Å; Y610-I612 HydrophobicContact CE2-CG1 3.76Å; I612-T614 HydrophobicContact CG2-CG2 4.22Å
613L98.5Very high96.6Very high0 Ų041.3 Ų41.30%021%0.213CC..EExtended strand (participates in β ladder)trans-79.2138.2167.2179.572.7000109F498 R501 K502 I510 L512 I537 I539 I598 E615F498-L613 HydrophobicContact CD1-CD2 4.06Å; F498-L613 HydrophobicContact CE1-CD2 4.03Å; F498-L613 HydrophobicContact CE1-CG 4.47Å; R501-L613 WeakPolarHBondContact CA-O 3.34Å; K502-L613 HydrophobicContact CB-CB 4.46Å; K502-L613 PolarHBondContact N-O 3.05Å; K502-L613 PolarHBondContact O-N 2.99Å; I510-L613 HydrophobicContact CD1-CB 4.04Å; I510-L613 HydrophobicContact CD1-CD2 4.08Å; L512-L613 HydrophobicContact CD1-CD2 3.12Å; I537-L613 HydrophobicContact CG2-CD1 3.7Å; I539-L613 HydrophobicContact CB-CD1 4.1Å; I539-L613 HydrophobicContact CD1-CB 4.27Å; I539-L613 HydrophobicContact CG1-CB 4.38Å; I598-L613 HydrophobicContact CD1-CB 4.28Å; I598-L613 HydrophobicContact CD1-CD1 3.94Å; I598-L613 HydrophobicContact CD1-CD2 3.54Å; I598-L613 HydrophobicContact CD1-CG 4.13Å; L613-E615 WeakPolarHBondContact CD1-O 3.33Å
614T98.3Very high96.7Very high62 Ų6238.2 Ų38.238%0.3820%0.195SC..EExtended strand (participates in β ladder)trans-122.1-29.7177.452.90000113.7G500 T538 I612G500-T614 PolarHBondContact N-O 3.07Å; G500-T614 CarbonylContact O-C 3.38Å; G500-T614 VanDerWaalsContact O-CA 3.24Å; G500-T614 WeakPolarHBondContact O-CA 3.21Å; G500-T614 VanDerWaalsContact O-O 3.08Å; T538-T614 VanDerWaalsContact CG2-OG1 3.28Å; T538-T614 WeakPolarHBondContact CG2-OG1 3.13Å; T538-T614 PolarHBondContact O-N 2.85Å; T538-T614 PolarHBondContact O-OG1 3.29Å; I612-T614 HydrophobicContact CG2-CG2 4.22Å
615E98.5Very high96.8Very high29 Ų2942.9 Ų42.914%0.13622%0.215CC..EExtended strand (participates in β ladder)trans-150.4137.2-175.9-174-177.7-142.400109.9F498 T538 K577 L613 I617F498-E615 WeakPolarHBondContact O-CA 3.27Å; T538-E615 PolarHBondContact N-O 3.38Å; T538-E615 PolarHBondContact O-N 3.17Å; T538-E615 PolarHBondContact OG1-OE2 3.06Å; K577-E615 VanDerWaalsContact CE-CD 3.41Å; K577-E615 WeakPolarHBondContact CE-OE1 3.33Å; K577-E615 WeakPolarHBondContact CE-OE2 3.45Å; K577-E615 VanDerWaalsContact CG-OE2 3.27Å; K577-E615 WeakPolarHBondContact CG-OE2 3.32Å; K577-E615 IonicContact NZ-OE1 2.95Å; K577-E615 PolarHBondContact NZ-OE1 2.96Å; L613-E615 WeakPolarHBondContact CD1-O 3.33Å; E615-I617 HydrophobicContact CG-CD1 4.42Å; E615-I617 HydrophobicContact CG-CG1 4.25Å
616W98.6Very high97Very high0 Ų037.3 Ų37.30%020%0.196CC..EExtended strand (participates in β ladder)trans-137.3123.1166.3165.639000108.8T497 F498 L512 L514 F536 L551 L596 L618T497-W616 CarbonylContact C-O 3.47Å; T497-W616 WeakPolarHBondContact CA-O 3.4Å; F498-W616 HydrophobicContact CB-CB 4.31Å; F498-W616 HydrophobicContact CB-CE3 4.35Å; F498-W616 PolarHBondContact N-O 3.41Å; F498-W616 PolarHBondContact O-N 3.46Å; L512-W616 HydrophobicContact CB-CE3 3.83Å; L512-W616 HydrophobicContact CB-CZ3 3.62Å; L512-W616 HydrophobicContact CD1-CE3 4.13Å; L512-W616 WeakPolarHBondContact O-CZ3 3.02Å; L514-W616 HydrophobicContact CB-CH2 4.16Å; L514-W616 HydrophobicContact CB-CZ3 4.37Å; L514-W616 HydrophobicContact CD1-CD2 3.95Å; L514-W616 HydrophobicContact CD1-CE3 3.77Å; L514-W616 HydrophobicContact CD1-CH2 3.6Å; L514-W616 HydrophobicContact CD1-CZ2 3.76Å; L514-W616 HydrophobicContact CD1-CZ3 3.6Å; L514-W616 HydrophobicContact CG-CE3 4.08Å; L514-W616 HydrophobicContact CG-CH2 3.76Å; L514-W616 HydrophobicContact CG-CZ2 4.42Å; L514-W616 HydrophobicContact CG-CZ3 3.56Å; F536-W616 CarbonylContact O-C 3.59Å; F536-W616 VanDerWaalsContact O-CA 3.32Å; F536-W616 WeakPolarHBondContact O-CA 3.31Å; L551-W616 HydrophobicContact CD1-CZ2 3.87Å; L596-W616 HydrophobicContact CB-CD2 4.07Å; L596-W616 HydrophobicContact CB-CE3 3.87Å; L596-W616 HydrophobicContact CB-CH2 3.44Å; L596-W616 VanDerWaalsContact CB-CH2 3.44Å; L596-W616 HydrophobicContact CB-CZ2 3.65Å; L596-W616 HydrophobicContact CB-CZ3 3.56Å; L596-W616 HydrophobicContact CD2-CB 4.12Å; L596-W616 HydrophobicContact CD2-CD2 3.39Å; L596-W616 HydrophobicContact CD2-CE3 3.75Å; L596-W616 HydrophobicContact CD2-CG 3.56Å; L596-W616 HydrophobicContact CD2-CZ2 4.32Å; L596-W616 HydrophobicContact CD2-CZ3 4.34Å; L596-W616 HydrophobicContact CG-CD2 4.36Å; L596-W616 HydrophobicContact CG-CE3 4.47Å; W616-L618 HydrophobicContact CZ2-CB 4.12Å; W616-L618 HydrophobicContact CZ2-CD1 4.38Å; W616-L618 HydrophobicContact CZ2-CD2 4.47Å
617I98.7Very high97.1Very high31 Ų3135.8 Ų35.816%0.15919%0.188CC..EExtended strand (participates in β ladder)trans-115.1121.9171.8-54.3161.5000107.4I494 T497 F536 E615 V619I494-I617 HydrophobicContact CG2-CG2 3.85Å; T497-I617 HydrophobicContact CG2-CG1 3.82Å; F536-I617 HydrophobicContact CB-CB 4.14Å; F536-I617 PolarHBondContact N-O 2.98Å; F536-I617 PolarHBondContact O-N 3.39Å; E615-I617 HydrophobicContact CG-CD1 4.42Å; E615-I617 HydrophobicContact CG-CG1 4.25Å; I617-V619 HydrophobicContact CG2-CG2 3.93Å
618L98.8Very high97.4Very high0 Ų031.1 Ų31.10%016%0.158CC..EExtended strand (participates in β ladder)trans-92.5122.8173.4-179.967.5000108.7I494 A495 G496 L514 V533 L551 W594 W616I494-L618 CarbonylContact C-O 3.52Å; A495-L618 HydrophobicContact CB-CB 4.34Å; A495-L618 HydrophobicContact CB-CD2 3.76Å; A495-L618 HydrophobicContact CB-CG 3.9Å; A495-L618 PolarHBondContact N-O 3.3Å; G496-L618 PolarHBondContact O-N 3.19Å; L514-L618 HydrophobicContact CD1-CB 3.88Å; V533-L618 HydrophobicContact CG1-CD1 3.74Å; L551-L618 HydrophobicContact CD1-CD1 4.48Å; L551-L618 HydrophobicContact CD2-CD1 4.14Å; W594-L618 HydrophobicContact CB-CD2 3.77Å; W594-L618 HydrophobicContact CD2-CD1 4.46Å; W594-L618 HydrophobicContact CD2-CD2 3.6Å; W594-L618 HydrophobicContact CE3-CD1 4.27Å; W594-L618 HydrophobicContact CE3-CD2 4.19Å; W594-L618 HydrophobicContact CG-CD2 3.38Å; W616-L618 HydrophobicContact CZ2-CB 4.12Å; W616-L618 HydrophobicContact CZ2-CD1 4.38Å; W616-L618 HydrophobicContact CZ2-CD2 4.47Å
619V98.7Very high97.3Very high12 Ų1226.9 Ų26.97%0.07315%0.145CC..EExtended strand (participates in β ladder)trans-122.7128.7174.4-168.80000108.7H492 C493 I494 Q534 F536 I617 H621H492-V619 HydrophobicContact CB-CG1 4.46Å; C493-V619 WeakPolarHBondContact O-CA 3.21Å; I494-V619 HydrophobicContact CG1-CG2 4.46Å; Q534-V619 HydrophobicContact CB-CB 4.46Å; Q534-V619 PolarHBondContact N-O 3.46Å; Q534-V619 PolarHBondContact O-N 2.91Å; F536-V619 HydrophobicContact CD2-CG2 3.78Å; F536-V619 HydrophobicContact CE2-CB 4.08Å; F536-V619 HydrophobicContact CE2-CG2 3.56Å; I617-V619 HydrophobicContact CG2-CG2 3.93Å; V619-H621 VanDerWaalsContact CG1-NE2 3.3Å; V619-H621 WeakPolarHBondContact CG1-NE2 3.38Å
620V98.6Very high97.1Very high0 Ų032.2 Ų32.20%017%0.169CC..EExtended strand (participates in β ladder)trans-112.6140.3177.6-64.60000109.7H492 C493 A495 V527 L530 V533 P590 W594H492-V620 CarbonylContact C-O 3.59Å; H492-V620 VanDerWaalsContact CA-O 3.27Å; H492-V620 WeakPolarHBondContact CA-O 3.18Å; C493-V620 HydrophobicContact CB-CG2 3.75Å; C493-V620 PolarHBondContact N-O 2.89Å; C493-V620 PolarHBondContact O-N 3.45Å; A495-V620 HydrophobicContact CB-CG1 4.22Å; A495-V620 HydrophobicContact CB-CG2 4.19Å; V527-V620 HydrophobicContact CB-CG2 4.24Å; V527-V620 HydrophobicContact CG2-CG2 4.4Å; L530-V620 HydrophobicContact CD2-CB 3.67Å; L530-V620 HydrophobicContact CD2-CG1 4Å; V533-V620 HydrophobicContact CG1-CG1 4.36Å; V533-V620 HydrophobicContact CG2-CG1 4.42Å; P590-V620 HydrophobicContact CB-CB 4.41Å; P590-V620 HydrophobicContact CB-CG1 4.27Å; P590-V620 HydrophobicContact CB-CG2 4.31Å; W594-V620 HydrophobicContact CZ2-CG1 4.03Å
621H98.5Very high96.8Very high11 Ų1128 Ų285%0.05115%0.153CC..EExtended strand (participates in β ladder)trans-126.3141.3-177.6-56.1-100.4000109.5M348 R490 F491 E531 H532 V619M348-H621 WeakPolarHBondContact CE-CE1 3.02Å; M348-H621 VanDerWaalsContact CE-NE2 3.26Å; M348-H621 WeakPolarHBondContact CE-NE2 3.3Å; R490-H621 PolarHBondContact NH1-ND1 3.01Å; R490-H621 VanDerWaalsContact NH1-ND1 3.15Å; F491-H621 WeakPolarHBondContact O-CA 3.2Å; E531-H621 PolarHBondContact N-O 2.98Å; H532-H621 HydrophobicContact CB-CB 4.17Å; H532-H621 PolarHBondContact N-O 3.34Å; H532-H621 WeakPolarHBondContact O-CB 3.33Å; H532-H621 PolarHBondContact O-N 3.48Å; V619-H621 VanDerWaalsContact CG1-NE2 3.3Å; V619-H621 WeakPolarHBondContact CG1-NE2 3.38Å
622G98.2Very high96.4Very high0 Ų031 Ų310%017%0.174CC..EExtended strand (participates in β ladder)trans161.1-151.9176.400000112.6R490 F491 Y529R490-G622 WeakPolarHBondContact CA-O 3.3Å; F491-G622 PolarHBondContact N-O 3.43Å; F491-G622 PolarHBondContact O-N 3.44Å; F491-G622 VanDerWaalsContact O-N 3.15Å; Y529-G622 CarbonylContact O-C 3.44Å; Y529-G622 VanDerWaalsContact O-CA 3.24Å; Y529-G622 WeakPolarHBondContact O-CA 3.11Å
623T97.8Very high95.9Very high0 Ų034.5 Ų34.50%019%0.193CC..EExtended strand (participates in β ladder)trans-108.4149.1-174.150.80000112.5P488 N528 Y529 Q625P488-T623 HydrophobicContact CB-CG2 4.09Å; P488-T623 HydrophobicContact CG-CG2 4.49Å; P488-T623 WeakPolarHBondContact O-CG2 3.43Å; N528-T623 PolarHBondContact N-O 2.76Å; Y529-T623 PolarHBondContact N-O 3.33Å; Y529-T623 PolarHBondContact O-N 2.88Å; T623-Q625 WeakPolarHBondContact CB-O 3.21Å; T623-Q625 PolarHBondContact OG1-O 3.05Å; T623-Q625 VanDerWaalsContact OG1-O 3.1Å
624Q95.9Very high95.3Very high54 Ų5437.3 Ų37.325%0.25221%0.213SC..SBendtrans-81.8-40.6169-169.7-17234.200110.9F491 Q526 N528F491-Q624 HydrophobicContact CD2-CB 3.92Å; F491-Q624 HydrophobicContact CE2-CB 3.94Å; Q526-Q624 HydrophobicContact CB-CG 4.24Å; Q526-Q624 HydrophobicContact CG-CG 4.08Å; Q526-Q624 VanDerWaalsContact OE1-NE2 3.16Å; N528-Q624 PolarHBondContact ND2-O 2.72Å
625Q95.2Very high94.8Very high111 Ų11134.4 Ų34.452%0.51920%0.195SC..SBendtrans-90.8152.1178.9-67.2178.4-18.100110.9P488 Y529 T623 P627P488-Q625 HydrophobicContact CB-CB 3.99Å; P488-Q625 HydrophobicContact CG-CB 3.8Å; Y529-Q625 WeakPolarHBondContact CD2-O 3.45Å; Y529-Q625 VanDerWaalsContact CE2-C 3.46Å; T623-Q625 WeakPolarHBondContact CB-O 3.21Å; T623-Q625 PolarHBondContact OG1-O 3.05Å; T623-Q625 VanDerWaalsContact OG1-O 3.1Å; Q625-P627 WeakPolarHBondContact O-CD 3.44Å
626P95.6Very high94.2Very high51 Ų5135.5 Ų35.533%0.33120%0.201SC..  trans-60.5119.6179.3-10.818.6000110.9Y529 Y628 A629Y529-P626 HydrophobicContact CE1-CB 4.4Å; Y529-P626 VanDerWaalsContact CE2-CA 3.42Å; Y529-P626 HydrophobicContact CE2-CB 4.08Å; Y529-P626 HydrophobicContact CE2-CG 4.13Å; Y529-P626 VanDerWaalsContact CE2-N 3.33Å; Y529-P626 WeakPolarHBondContact OH-CG 3.42Å; P626-Y628 PolarHBondContact O-N 2.75Å; P626-Y628 VanDerWaalsContact O-N 3.11Å; P626-A629 HydrophobicContact CB-CB 4.07Å; P626-A629 HydrophobicContact CG-CB 4.45Å
627P96.5Very high93.6Very high7 Ų742.6 Ų42.65%0.04524%0.239CC..THydrogen-bonded Turntrans-68.5-18.2-168.323.8-33000114.1V487 Y529 Q625V487-P627 HydrophobicContact CB-CB 4.38Å; V487-P627 HydrophobicContact CG1-CB 4.15Å; Y529-P627 HydrophobicContact CG-CG 4.5Å; Q625-P627 WeakPolarHBondContact O-CD 3.44Å
628Y95.9Very high93Very high1 Ų141.7 Ų41.70%0.00423%0.234CC..THydrogen-bonded Turntrans-120.24.5-172.3-46.6-54.4000114.8H434 L438 W484 W586 S587 P626 H630 L631 L642 V645H434-Y628 AromaticContact ND1-CE1 3.52Å; H434-Y628 AromaticContact ND1-CZ 3.51Å; H434-Y628 PolarHBondContact ND1-OH 2.72Å; L438-Y628 HydrophobicContact CD1-CD1 4.35Å; L438-Y628 HydrophobicContact CD1-CE1 3.79Å; W484-Y628 HydrophobicContact CH2-CD1 4.17Å; W484-Y628 AromaticContact CH2-CE1 3.94Å; W484-Y628 HydrophobicContact CH2-CE1 3.94Å; W586-Y628 PolarHBondContact NE1-OH 3Å; S587-Y628 PolarHBondContact OG-OH 3.21Å; P626-Y628 PolarHBondContact O-N 2.75Å; P626-Y628 VanDerWaalsContact O-N 3.11Å; Y628-H630 PolarHBondContact O-N 3.45Å; Y628-H630 VanDerWaalsContact O-N 3.11Å; Y628-L631 HydrophobicContact CD1-CD1 4.21Å; Y628-L631 PolarHBondContact O-N 3.03Å; Y628-L631 VanDerWaalsContact O-N 3.13Å; Y628-L642 HydrophobicContact CD1-CD1 3.94Å; Y628-L642 HydrophobicContact CD2-CD1 4.08Å; Y628-L642 HydrophobicContact CG-CD1 3.61Å; Y628-V645 HydrophobicContact CD2-CG1 3.82Å; Y628-V645 HydrophobicContact CE2-CB 4.38Å; Y628-V645 HydrophobicContact CE2-CG1 3.54Å
629A91.6Very high92.6Very high62 Ų6241.7 Ų41.751%0.51224%0.235SC..THydrogen-bonded Turntrans-59.2-27.5-176.300000113P626P626-A629 HydrophobicContact CB-CB 4.07Å; P626-A629 HydrophobicContact CG-CB 4.45Å
630H90.6Very high92.2Very high114 Ų11445.3 Ų45.353%0.52826%0.258SS..THydrogen-bonded Turntrans-86-7.6-177.2-53.3-55.6000114.7K485 Y628K485-H630 HydrophobicContact CD-CB 3.98Å; Y628-H630 PolarHBondContact O-N 3.45Å; Y628-H630 VanDerWaalsContact O-N 3.11Å
631L92.6Very high91.9Very high7 Ų746.7 Ų46.74%0.03726%0.264CS..SBendtrans-85128179.7-62.7179000110.3W484 K485 Y628 L642 K646W484-L631 HydrophobicContact CE3-CD1 3.95Å; W484-L631 HydrophobicContact CE3-CD2 4.44Å; W484-L631 HydrophobicContact CH2-CD1 4.19Å; W484-L631 HydrophobicContact CZ3-CD1 3.64Å; K485-L631 HydrophobicContact CB-CD2 4.39Å; Y628-L631 HydrophobicContact CD1-CD1 4.21Å; Y628-L631 PolarHBondContact O-N 3.03Å; Y628-L631 VanDerWaalsContact O-N 3.13Å; L631-L642 HydrophobicContact CB-CD2 4.37Å; L631-L642 HydrophobicContact CD1-CD1 4.03Å; L631-L642 HydrophobicContact CD1-CD2 3.85Å; L631-K646 PolarHBondContact O-NZ 2.86Å
632S89.4Confident91.6Very high62 Ų6246.1 Ų46.143%0.43426%0.262SS..  trans-63.4148.8-179.371.60000111.8S634 T635S632-S634 PolarHBondContact O-N 3.38Å; S632-S634 PolarHBondContact OG-OG 3.17Å; S632-T635 PolarHBondContact O-N 3.25Å; S632-T635 PolarHBondContact O-OG1 2.02Å
633D87.2Confident91.3Very high110 Ų11046.8 Ų46.859%0.58827%0.269SS*.G310 helixtrans-62.6-17.8177.6-60.4-27000113.7T635 I636 K646D633-T635 PolarHBondContact O-N 3.01Å; D633-T635 VanDerWaalsContact O-N 3.15Å; D633-I636 HydrophobicContact CB-CD1 4.06Å; D633-I636 VanDerWaalsContact O-CB 3.32Å; D633-I636 WeakPolarHBondContact O-CB 3.21Å; D633-I636 WeakPolarHBondContact O-CG1 3.31Å; D633-I636 PolarHBondContact O-N 3.42Å; D633-K646 IonicContact OD1-NZ 2.6Å; D633-K646 PolarHBondContact OD1-NZ 2.74Å
634S86.7Confident91Very high60 Ų6050.8 Ų50.842%0.4229%0.289SS..G310 helixtrans-60.3-20.9171.682.20000113.9S632 I636S632-S634 PolarHBondContact O-N 3.38Å; S632-S634 PolarHBondContact OG-OG 3.17Å; S634-I636 VanDerWaalsContact C-N 3.34Å
635T87.7Confident90.9Very high1 Ų148.2 Ų48.21%0.00628%0.277CS..G310 helixtrans-79.3-16.7176.758.80000112.8L480 K483 S632 D633 N637 I638 A639 L642L480-T635 HydrophobicContact CD1-CG2 4.04Å; K483-T635 HydrophobicContact CB-CG2 3.91Å; K483-T635 HydrophobicContact CD-CG2 3.84Å; S632-T635 PolarHBondContact O-N 3.25Å; S632-T635 PolarHBondContact O-OG1 2.02Å; D633-T635 PolarHBondContact O-N 3.01Å; D633-T635 VanDerWaalsContact O-N 3.15Å; T635-N637 VanDerWaalsContact C-N 3.25Å; T635-N637 PolarHBondContact O-N 2.7Å; T635-I638 HydrophobicContact CG2-CD1 4.4Å; T635-I638 VanDerWaalsContact O-CB 3.3Å; T635-I638 WeakPolarHBondContact O-CB 3.47Å; T635-I638 PolarHBondContact O-N 2.87Å; T635-A639 PolarHBondContact O-N 2.73Å; T635-L642 WeakPolarHBondContact OG1-CD2 3.3Å
636I85.9Confident90.8Very high51 Ų5144.1 Ų44.126%0.26226%0.257SS..THydrogen-bonded Turntrans-65.6-32.6178.2-61.8172.7000111D633 S634 I638 A639D633-I636 HydrophobicContact CB-CD1 4.06Å; D633-I636 VanDerWaalsContact O-CB 3.32Å; D633-I636 WeakPolarHBondContact O-CB 3.21Å; D633-I636 WeakPolarHBondContact O-CG1 3.31Å; D633-I636 PolarHBondContact O-N 3.42Å; S634-I636 VanDerWaalsContact C-N 3.34Å; I636-I638 PolarHBondContact O-N 3.33Å; I636-A639 CarbonylContact O-C 3.56Å
637N85.8Confident90.6Very high149 Ų14948.9 Ų48.980%0.79727%0.273SS*.THydrogen-bonded Turntrans-67.5-18.7174.7-66.6-21.2000113T635T635-N637 VanDerWaalsContact C-N 3.25Å; T635-N637 PolarHBondContact O-N 2.7Å
638I85.7Confident90.4Very high12 Ų1251 Ų516%0.06228%0.282CS..THydrogen-bonded Turntrans-89.5-51.5178.7-47.4175000109.4D476 H479 L480 K483 T635 I636D476-I638 HydrophobicContact CB-CG2 4.45Å; H479-I638 HydrophobicContact CB-CG2 3.94Å; H479-I638 WeakPolarHBondContact CD2-CD1 3.29Å; H479-I638 WeakPolarHBondContact CD2-CG1 3.49Å; H479-I638 VanDerWaalsContact CD2-CG2 3.48Å; H479-I638 WeakPolarHBondContact CD2-CG2 3.3Å; H479-I638 WeakPolarHBondContact NE2-CD1 3.33Å; L480-I638 HydrophobicContact CB-CG2 4.23Å; K483-I638 HydrophobicContact CD-CD1 3.88Å; T635-I638 HydrophobicContact CG2-CD1 4.4Å; T635-I638 VanDerWaalsContact O-CB 3.3Å; T635-I638 WeakPolarHBondContact O-CB 3.47Å; T635-I638 PolarHBondContact O-N 2.87Å; I636-I638 PolarHBondContact O-N 3.33Å
639A90Very high90.4Very high1 Ų151.6 Ų51.61%0.00829%0.285CS..  trans-123.391.7-177.500000109.5T439 L480 T635 I636 K641 L642T439-A639 HydrophobicContact CG2-CB 4.43Å; L480-A639 HydrophobicContact CD2-CB 3.82Å; T635-A639 PolarHBondContact O-N 2.73Å; I636-A639 CarbonylContact O-C 3.56Å; A639-K641 PolarHBondContact O-N 3.42Å; A639-K641 VanDerWaalsContact O-N 3.15Å; A639-L642 HydrophobicContact CB-CB 4.22Å; A639-L642 WeakPolarHBondContact O-CB 3.4Å; A639-L642 PolarHBondContact O-N 3.46Å
640P90.1Very high90.4Very high88 Ų8855 Ų5557%0.57129%0.291SS*.Hα-helixtrans-55.6-33.6-179.1-29.136.3000113.8L642 G643 I644P640-L642 PolarHBondContact O-N 2.99Å; P640-G643 PolarHBondContact O-N 3.49Å; P640-I644 PolarHBondContact O-N 2.95Å
641K93.3Very high90.4Very high28 Ų2851.5 Ų51.512%0.12228%0.277CS..Hα-helixtrans-55-37.5173.9-76.2177.7169.8175.40112.6V437 L438 S440 L461 F469 A639 G643 I644 V645V437-K641 VanDerWaalsContact O-CD 3.25Å; V437-K641 WeakPolarHBondContact O-CD 3.3Å; V437-K641 PolarHBondContact O-NZ 2.69Å; L438-K641 HydrophobicContact CD2-CB 4.23Å; S440-K641 WeakPolarHBondContact O-CE 3.36Å; S440-K641 PolarHBondContact O-NZ 3.38Å; L461-K641 HydrophobicContact CD2-CB 3.79Å; L461-K641 HydrophobicContact CD2-CD 4.08Å; L461-K641 HydrophobicContact CD2-CG 3.93Å; F469-K641 PolarHBondContact O-NZ 2.91Å; A639-K641 PolarHBondContact O-N 3.42Å; A639-K641 VanDerWaalsContact O-N 3.15Å; K641-G643 VanDerWaalsContact C-N 3.33Å; K641-G643 PolarHBondContact O-N 3.26Å; K641-I644 PolarHBondContact O-N 2.74Å; K641-V645 WeakPolarHBondContact O-CG2 3.44Å; K641-V645 PolarHBondContact O-N 3Å
642L93Very high90.2Very high0 Ų060.2 Ų60.20%032%0.315CS..Hα-helixtrans-61-42.9176.6177.662.1000111.5L438 L480 Y628 L631 T635 A639 P640 V645 K646L438-L642 HydrophobicContact CD1-CD1 4.14Å; L438-L642 HydrophobicContact CD2-CB 4.24Å; L480-L642 HydrophobicContact CD1-CD2 4.45Å; Y628-L642 HydrophobicContact CD1-CD1 3.94Å; Y628-L642 HydrophobicContact CD2-CD1 4.08Å; Y628-L642 HydrophobicContact CG-CD1 3.61Å; L631-L642 HydrophobicContact CB-CD2 4.37Å; L631-L642 HydrophobicContact CD1-CD1 4.03Å; L631-L642 HydrophobicContact CD1-CD2 3.85Å; T635-L642 WeakPolarHBondContact OG1-CD2 3.3Å; A639-L642 HydrophobicContact CB-CB 4.22Å; A639-L642 WeakPolarHBondContact O-CB 3.4Å; A639-L642 PolarHBondContact O-N 3.46Å; P640-L642 PolarHBondContact O-N 2.99Å; L642-V645 PolarHBondContact O-N 3.25Å; L642-K646 HydrophobicContact CD1-CD 4.31Å; L642-K646 HydrophobicContact CD1-CG 4.18Å; L642-K646 HydrophobicContact CG-CD 4.25Å; L642-K646 HydrophobicContact CG-CG 4.47Å; L642-K646 WeakPolarHBondContact O-CB 3.44Å; L642-K646 WeakPolarHBondContact O-CG 3.43Å; L642-K646 PolarHBondContact O-N 3.27Å
643G90.7Very high90.1Very high14 Ų1461.9 Ų61.914%0.14432%0.318CS..Hα-helixtrans-64.3-39.9177.400000112.7P640 K641 K647P640-G643 PolarHBondContact O-N 3.49Å; K641-G643 VanDerWaalsContact C-N 3.33Å; K641-G643 PolarHBondContact O-N 3.26Å; G643-K647 WeakPolarHBondContact O-CB 3.13Å; G643-K647 PolarHBondContact O-N 3.07Å; G643-K647 VanDerWaalsContact O-N 3.09Å
644I91.4Very high90.2Very high83 Ų8357.4 Ų57.443%0.42629%0.293SS..Hα-helixtrans-60.4-50.5175.4-63.9170.5000110.1P640 K641 K647 Q648P640-I644 PolarHBondContact O-N 2.95Å; K641-I644 PolarHBondContact O-N 2.74Å; I644-K647 PolarHBondContact O-N 3.14Å; I644-Q648 PolarHBondContact O-N 2.86Å
645V93.5Very high89.7Confident0 Ų060 Ų600%030%0.302CS..Hα-helixtrans-66.6-44.4-177.5176.60000111.9L461 Y628 K641 L642 K647 Q648 H649L461-V645 HydrophobicContact CD1-CG2 3.89Å; L461-V645 HydrophobicContact CD2-CG2 3.51Å; L461-V645 HydrophobicContact CG-CG2 3.62Å; Y628-V645 HydrophobicContact CD2-CG1 3.82Å; Y628-V645 HydrophobicContact CE2-CB 4.38Å; Y628-V645 HydrophobicContact CE2-CG1 3.54Å; K641-V645 WeakPolarHBondContact O-CG2 3.44Å; K641-V645 PolarHBondContact O-N 3Å; L642-V645 PolarHBondContact O-N 3.25Å; V645-K647 VanDerWaalsContact C-N 3.33Å; V645-K647 PolarHBondContact O-N 3.06Å; V645-Q648 PolarHBondContact O-N 3.45Å; V645-Q648 VanDerWaalsContact O-N 3.09Å; V645-H649 WeakPolarHBondContact CG1-CE1 3.33Å; V645-H649 WeakPolarHBondContact CG1-NE2 3.34Å; V645-H649 PolarHBondContact O-N 3.31Å
646K93Very high88.4Confident25 Ų2565.4 Ų65.411%0.10935%0.347CS..Hα-helixtrans-55.5-48.7175.6-77.4-176.271177.60111.2L631 D633 L642 Q648 H649 E650L631-K646 PolarHBondContact O-NZ 2.86Å; D633-K646 IonicContact OD1-NZ 2.6Å; D633-K646 PolarHBondContact OD1-NZ 2.74Å; L642-K646 HydrophobicContact CD1-CD 4.31Å; L642-K646 HydrophobicContact CD1-CG 4.18Å; L642-K646 HydrophobicContact CG-CD 4.25Å; L642-K646 HydrophobicContact CG-CG 4.47Å; L642-K646 WeakPolarHBondContact O-CB 3.44Å; L642-K646 WeakPolarHBondContact O-CG 3.43Å; L642-K646 PolarHBondContact O-N 3.27Å; K646-Q648 VanDerWaalsContact C-N 3.26Å; K646-Q648 PolarHBondContact O-N 3.28Å; K646-H649 PolarHBondContact O-N 3.38Å; K646-E650 WeakPolarHBondContact O-CG 3.24Å; K646-E650 PolarHBondContact O-N 3.14Å
647K92.1Very high88.5Confident152 Ų15266.1 Ų66.166%0.66135%0.352SS*.Hα-helixtrans-59.9-37.8177.8-175.5179179.8-178.50112G643 I644 V645 E650G643-K647 WeakPolarHBondContact O-CB 3.13Å; G643-K647 PolarHBondContact O-N 3.07Å; G643-K647 VanDerWaalsContact O-N 3.09Å; I644-K647 PolarHBondContact O-N 3.14Å; V645-K647 VanDerWaalsContact C-N 3.33Å; V645-K647 PolarHBondContact O-N 3.06Å; K647-E650 PolarHBondContact O-N 3.08Å
648Q92.9Very high88.6Confident51 Ų5161.7 Ų61.724%0.23833%0.328CS..Hα-helixtrans-71.1-37.1178.5-170.1611.600112.3G458 I644 V645 K646 E650 T651 F654G458-Q648 WeakPolarHBondContact O-CG 3.47Å; G458-Q648 PolarHBondContact O-NE2 3.32Å; I644-Q648 PolarHBondContact O-N 2.86Å; V645-Q648 PolarHBondContact O-N 3.45Å; V645-Q648 VanDerWaalsContact O-N 3.09Å; K646-Q648 VanDerWaalsContact C-N 3.26Å; K646-Q648 PolarHBondContact O-N 3.28Å; Q648-E650 PolarHBondContact O-N 3.17Å; Q648-T651 WeakPolarHBondContact O-CB 3.38Å; Q648-T651 VanDerWaalsContact O-CG2 3.31Å; Q648-T651 WeakPolarHBondContact O-CG2 3.43Å; Q648-T651 PolarHBondContact O-N 3Å; Q648-T651 VanDerWaalsContact O-N 3.16Å; Q648-T651 PolarHBondContact O-OG1 3.33Å; Q648-F654 HydrophobicContact CG-CE2 4.28Å; Q648-F654 WeakPolarHBondContact O-CD2 3.45Å
649H94.7Very high88.8Confident13 Ų1364.5 Ų64.56%0.0634%0.343CS..Hα-helixtrans-66.5-21.5174.7-68.9178.3000113.6Y529 S587 V645 K646 T651 F654Y529-H649 AromaticContact CD1-CD2 3.76Å; Y529-H649 AromaticContact CD1-CE1 3.46Å; Y529-H649 VanDerWaalsContact CD1-CE1 3.46Å; Y529-H649 WeakPolarHBondContact CD1-CE1 3.3Å; Y529-H649 AromaticContact CD1-CG 3.89Å; Y529-H649 AromaticContact CD1-ND1 3.73Å; Y529-H649 AromaticContact CD1-NE2 3.49Å; Y529-H649 WeakPolarHBondContact CD1-NE2 3.26Å; Y529-H649 HydrophobicContact CE1-CB 4.08Å; Y529-H649 AromaticContact CE1-CD2 3.86Å; Y529-H649 AromaticContact CE1-CE1 4Å; Y529-H649 AromaticContact CE1-CG 3.68Å; Y529-H649 AromaticContact CE1-ND1 3.79Å; S587-H649 PolarHBondContact O-NE2 3.11Å; V645-H649 WeakPolarHBondContact CG1-CE1 3.33Å; V645-H649 WeakPolarHBondContact CG1-NE2 3.34Å; V645-H649 PolarHBondContact O-N 3.31Å; K646-H649 PolarHBondContact O-N 3.38Å; H649-T651 VanDerWaalsContact C-N 3.3Å; H649-F654 AromaticContact CD2-CE1 3.78Å; H649-F654 AromaticContact CD2-CE2 3.92Å; H649-F654 AromaticContact CD2-CZ 3.6Å; H649-F654 WeakPolarHBondContact O-CB 3.46Å
650E91.3Very high88.7Confident135 Ų13568.2 Ų68.263%0.63136%0.363SS*.THydrogen-bonded Turntrans-80.9-9.1174.7-70.1168.8-177.600113.4K646 K647 Q648 N655K646-E650 WeakPolarHBondContact O-CG 3.24Å; K646-E650 PolarHBondContact O-N 3.14Å; K647-E650 PolarHBondContact O-N 3.08Å; Q648-E650 PolarHBondContact O-N 3.17Å; E650-N655 PolarHBondContact O-ND2 2.87Å
651T91.7Very high88.7Confident40 Ų4067 Ų6725%0.24535%0.35CS..SBendtrans-72.4161.6-178.568.80000112.4Q648 H649 L653 F654 N655Q648-T651 WeakPolarHBondContact O-CB 3.38Å; Q648-T651 VanDerWaalsContact O-CG2 3.31Å; Q648-T651 WeakPolarHBondContact O-CG2 3.43Å; Q648-T651 PolarHBondContact O-N 3Å; Q648-T651 VanDerWaalsContact O-N 3.16Å; Q648-T651 PolarHBondContact O-OG1 3.33Å; H649-T651 VanDerWaalsContact C-N 3.3Å; T651-L653 PolarHBondContact O-N 3.22Å; T651-L653 WeakPolarHBondContact OG1-CB 3.34Å; T651-L653 PolarHBondContact OG1-N 3.39Å; T651-F654 PolarHBondContact O-N 3.28Å; T651-F654 VanDerWaalsContact O-N 3.1Å; T651-N655 PolarHBondContact O-N 2.9Å; T651-N655 PolarHBondContact O-ND2 2.98Å
652K88.2Confident88.3Confident190 Ų19069.6 Ų69.683%0.82637%0.365SS*.THydrogen-bonded Turntrans-59.4-16.7173.6-65.7-175.2179.5-178.50113.6F654K652-F654 PolarHBondContact O-N 3.06Å
653L87.1Confident88Confident97 Ų9774.6 Ų74.651%0.50839%0.391SS..THydrogen-bonded Turntrans-65.4-25.7176.7-62.4172.1000111.9M555 N589 T651M555-L653 HydrophobicContact CE-CD1 3.86Å; N589-L653 PolarHBondContact ND2-O 2.94Å; T651-L653 PolarHBondContact O-N 3.22Å; T651-L653 WeakPolarHBondContact OG1-CB 3.34Å; T651-L653 PolarHBondContact OG1-N 3.39Å
654F89.5Confident87.8Confident15 Ų1579.2 Ų79.27%0.06641%0.41CS..THydrogen-bonded Turntrans-106.2-20.1178.3-71-95.7000113.5Y529 M555 S587 N589 Q648 H649 T651 K652 A656Y529-F654 AromaticContact CD1-CD1 3.64Å; Y529-F654 HydrophobicContact CD1-CD1 3.64Å; Y529-F654 AromaticContact CD1-CE1 3.55Å; Y529-F654 HydrophobicContact CD1-CE1 3.55Å; Y529-F654 HydrophobicContact CE1-CB 4.48Å; Y529-F654 AromaticContact CE1-CD1 3.31Å; Y529-F654 HydrophobicContact CE1-CD1 3.31Å; Y529-F654 AromaticContact CE1-CE1 3.73Å; Y529-F654 HydrophobicContact CE1-CE1 3.73Å; Y529-F654 HydrophobicContact CE1-CG 4.11Å; M555-F654 HydrophobicContact CE-CE2 4.05Å; M555-F654 HydrophobicContact CE-CZ 4.43Å; M555-F654 HydrophobicContact SD-CE2 4.3Å; M555-F654 HydrophobicContact SD-CZ 4.12Å; S587-F654 WeakPolarHBondContact O-CZ 3.14Å; N589-F654 HydrophobicContact CB-CD1 3.94Å; N589-F654 HydrophobicContact CB-CE1 3.62Å; N589-F654 HydrophobicContact CB-CE2 4.35Å; N589-F654 HydrophobicContact CB-CG 4.46Å; N589-F654 HydrophobicContact CB-CZ 3.84Å; N589-F654 VanDerWaalsContact N-CZ 3.29Å; Q648-F654 HydrophobicContact CG-CE2 4.28Å; Q648-F654 WeakPolarHBondContact O-CD2 3.45Å; H649-F654 AromaticContact CD2-CE1 3.78Å; H649-F654 AromaticContact CD2-CE2 3.92Å; H649-F654 AromaticContact CD2-CZ 3.6Å; H649-F654 WeakPolarHBondContact O-CB 3.46Å; T651-F654 PolarHBondContact O-N 3.28Å; T651-F654 VanDerWaalsContact O-N 3.1Å; K652-F654 PolarHBondContact O-N 3.06Å; F654-A656 VanDerWaalsContact C-N 3.3Å; F654-A656 PolarHBondContact O-N 2.97Å
655N76.3Confident87.5Confident114 Ų11478.9 Ų78.961%0.6141%0.409SS*.  trans-89.722.2-175.8-67-36000114.3E650 T651E650-N655 PolarHBondContact O-ND2 2.87Å; T651-N655 PolarHBondContact O-N 2.9Å; T651-N655 PolarHBondContact O-ND2 2.98Å
656A60.1Low87Confident115 Ų11586.1 Ų86.195%0.9545%0.446SS*.  trans-100.90-178.800000112.7R591 F654R591-A656 PolarHBondContact NH1-O 3.33Å; F654-A656 VanDerWaalsContact C-N 3.3Å; F654-A656 PolarHBondContact O-N 2.97Å

Retrieved 656 of 656 residues in 862 ms (Link to these results)

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