A0A5K4EIB4_SCHMA Loading...

Zinc finger protein

AlphaFold DB , UniProt , Accession A0A5K4EIB4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 232 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
1M58.1Low85.3Confident231 Ų231142.1 Ų142.1100%1.13870%0.699SS**  0128.50-78.71637000109.8K3M1-K3 PolarHBondContact O-N 3.44Å
2P70.5Confident86Confident131 Ų131135.4 Ų135.485%0.85168%0.684SS**PPolyproline II helixtrans-58.6135170.2-19.931.7000110.1K4P2-K4 PolarHBondContact O-N 3.26Å
3K78.7Confident86.6Confident203 Ų203130.2 Ų130.288%0.88366%0.655SS**PPolyproline II helixtrans-54.6131.8179.7-69.4-174.8178.3-179.50110.1M1 K5M1-K3 PolarHBondContact O-N 3.44Å; K3-K5 PolarHBondContact O-N 3.33Å
4K85.8Confident87.2Confident190 Ų190132.3 Ų132.383%0.82666%0.658SS**PPolyproline II helixtrans-53.1126.9176.5-172.3176.3-178177.60109P2 T6P2-K4 PolarHBondContact O-N 3.26Å; K4-T6 PolarHBondContact O-N 3.42Å
5K85.9Confident87.3Confident88 Ų88126.5 Ų126.538%0.38364%0.639SS.*PPolyproline II helixtrans-60.2129.8178.5-65.5-173.9-176.9-174.50109.9K3 K10 E13K3-K5 PolarHBondContact O-N 3.33Å; K5-K10 HydrophobicContact CB-CG 3.99Å; K5-K10 WeakPolarHBondContact O-CE 3.44Å; K5-E13 WeakPolarHBondContact CD-OE2 3.48Å; K5-E13 WeakPolarHBondContact CE-OE1 3.43Å; K5-E13 IonicContact NZ-OE1 2.73Å; K5-E13 PolarHBondContact NZ-OE1 3.45Å; K5-E13 IonicContact NZ-OE2 2.83Å; K5-E13 PolarHBondContact NZ-OE2 3.26Å
6T91Very high87.6Confident84 Ų84127.2 Ų127.252%0.51564%0.637SS.*PPolyproline II helixtrans-62.4158.1173.765.60000111K4 Q8 R9 K10K4-T6 PolarHBondContact O-N 3.42Å; T6-Q8 VanDerWaalsContact C-N 3.27Å; T6-Q8 PolarHBondContact O-N 2.73Å; T6-R9 PolarHBondContact O-N 3.42Å; T6-R9 WeakPolarHBondContact OG1-CB 3.47Å; T6-R9 PolarHBondContact OG1-N 2.83Å; T6-R9 VanDerWaalsContact OG1-N 3.14Å; T6-K10 WeakPolarHBondContact O-CG 3.25Å; T6-K10 PolarHBondContact O-N 3.47Å
7G93.6Very high87.9Confident60 Ų60125.8 Ų125.862%0.61963%0.63SS**Hα-helixtrans-56.9-41.3174.800000112.4K10 K11G7-K10 PolarHBondContact O-N 3.17Å; G7-K11 PolarHBondContact O-N 3.12Å
8Q94Very high88Confident166 Ų166127.4 Ų127.478%0.77663%0.628SS**Hα-helixtrans-59.9-46.5174.8-70.8174.6-23.300112.2T6 K10 K11 A12T6-Q8 VanDerWaalsContact C-N 3.27Å; T6-Q8 PolarHBondContact O-N 2.73Å; Q8-K10 PolarHBondContact O-N 2.77Å; Q8-K11 PolarHBondContact O-N 2.65Å; Q8-A12 PolarHBondContact O-N 2.87Å
9R92.2Very high87.9Confident140 Ų140126.3 Ų126.353%0.52862%0.621SS.*Hα-helixtrans-62.5-41.9177.9-175.7173.9175.9169.25.4111.8T6 K11 A12 E13T6-R9 PolarHBondContact O-N 3.42Å; T6-R9 WeakPolarHBondContact OG1-CB 3.47Å; T6-R9 PolarHBondContact OG1-N 2.83Å; T6-R9 VanDerWaalsContact OG1-N 3.14Å; R9-K11 VanDerWaalsContact C-N 3.33Å; R9-K11 PolarHBondContact O-N 2.68Å; R9-A12 PolarHBondContact O-N 3.31Å; R9-E13 IonicContact NE-OE1 2.63Å; R9-E13 PolarHBondContact NE-OE1 3.49Å; R9-E13 WeakPolarHBondContact O-CG 3.4Å; R9-E13 PolarHBondContact O-N 3.5Å
10K94.5Very high87.9Confident104 Ų104127.1 Ų127.145%0.45262%0.621SS.*Hα-helixtrans-61.3-40.9175.1-68.4179-179.1-176.20111.7K5 T6 G7 Q8 K14K5-K10 HydrophobicContact CB-CG 3.99Å; K5-K10 WeakPolarHBondContact O-CE 3.44Å; T6-K10 WeakPolarHBondContact O-CG 3.25Å; T6-K10 PolarHBondContact O-N 3.47Å; G7-K10 PolarHBondContact O-N 3.17Å; Q8-K10 PolarHBondContact O-N 2.77Å; K10-K14 WeakPolarHBondContact O-CG 3.44Å; K10-K14 PolarHBondContact O-N 3.13Å; K10-K14 VanDerWaalsContact O-N 3.11Å
11K94.4Very high87.8Confident166 Ų166125.9 Ų125.972%0.72262%0.616SS**Hα-helixtrans-65.2-45.2177-171.4177.4-179.9-179.50111.7G7 Q8 R9 K14 A15G7-K11 PolarHBondContact O-N 3.12Å; Q8-K11 PolarHBondContact O-N 2.65Å; R9-K11 VanDerWaalsContact C-N 3.33Å; R9-K11 PolarHBondContact O-N 2.68Å; K11-K14 PolarHBondContact O-N 3.4Å; K11-A15 WeakPolarHBondContact O-CB 3.25Å; K11-A15 PolarHBondContact O-N 2.95Å
12A93.5Very high89.1Confident62 Ų62116 Ų11651%0.51257%0.568SS.*Hα-helixtrans-62.7-42.4177.900000112.5Q8 R9 A15 K16Q8-A12 PolarHBondContact O-N 2.87Å; R9-A12 PolarHBondContact O-N 3.31Å; A12-A15 PolarHBondContact O-N 3.18Å; A12-K16 WeakPolarHBondContact O-CB 3.12Å; A12-K16 PolarHBondContact O-N 3.39Å
13E94.1Very high89.7Confident67 Ų67116.8 Ų116.831%0.31355%0.554SS.*Hα-helixtrans-63.3-44176.2-73.9176.3174.900111.9K5 R9 A15 K16 I17K5-E13 WeakPolarHBondContact CD-OE2 3.48Å; K5-E13 WeakPolarHBondContact CE-OE1 3.43Å; K5-E13 IonicContact NZ-OE1 2.73Å; K5-E13 PolarHBondContact NZ-OE1 3.45Å; K5-E13 IonicContact NZ-OE2 2.83Å; K5-E13 PolarHBondContact NZ-OE2 3.26Å; R9-E13 IonicContact NE-OE1 2.63Å; R9-E13 PolarHBondContact NE-OE1 3.49Å; R9-E13 WeakPolarHBondContact O-CG 3.4Å; R9-E13 PolarHBondContact O-N 3.5Å; E13-A15 PolarHBondContact O-N 3.41Å; E13-K16 PolarHBondContact O-N 3.38Å; E13-I17 WeakPolarHBondContact O-CG1 3.39Å; E13-I17 PolarHBondContact O-N 2.93Å
14K94.2Very high89.7Confident160 Ų160113.7 Ų113.770%0.69654%0.541SS*.Hα-helixtrans-60.6-43.5174-74.4-178.1178.6-170.60112K10 K11 K16 I17 R18K10-K14 WeakPolarHBondContact O-CG 3.44Å; K10-K14 PolarHBondContact O-N 3.13Å; K10-K14 VanDerWaalsContact O-N 3.11Å; K11-K14 PolarHBondContact O-N 3.4Å; K14-K16 VanDerWaalsContact C-N 3.33Å; K14-K16 PolarHBondContact O-N 2.97Å; K14-I17 PolarHBondContact O-N 3.39Å; K14-R18 PolarHBondContact O-N 3.3Å
15A89.6Confident89.5Confident45 Ų45110 Ų11037%0.37253%0.526SS..Hα-helixtrans-61.6-41.117700000111.9K11 A12 E13 R18 Q19K11-A15 WeakPolarHBondContact O-CB 3.25Å; K11-A15 PolarHBondContact O-N 2.95Å; A12-A15 PolarHBondContact O-N 3.18Å; E13-A15 PolarHBondContact O-N 3.41Å; A15-R18 PolarHBondContact O-N 3.38Å; A15-Q19 WeakPolarHBondContact O-CG 3.39Å; A15-Q19 PolarHBondContact O-N 3.34Å
16K91.9Very high89Confident138 Ų138106.5 Ų106.560%0.652%0.516SS*.Hα-helixtrans-64.7-40177.4-161.3173.9-170.6173.90112.3A12 E13 K14 K20A12-K16 WeakPolarHBondContact O-CB 3.12Å; A12-K16 PolarHBondContact O-N 3.39Å; E13-K16 PolarHBondContact O-N 3.38Å; K14-K16 VanDerWaalsContact C-N 3.33Å; K14-K16 PolarHBondContact O-N 2.97Å; K16-K20 WeakPolarHBondContact O-CG 3.15Å; K16-K20 PolarHBondContact O-N 3.44Å; K16-K20 VanDerWaalsContact O-N 3.11Å
17I92Very high88.2Confident104 Ų104107 Ų10753%0.53352%0.515SS..Hα-helixtrans-64.6-46.2174.3-66.3165.9000110.2E13 K14 Q19 K20 L21E13-I17 WeakPolarHBondContact O-CG1 3.39Å; E13-I17 PolarHBondContact O-N 2.93Å; K14-I17 PolarHBondContact O-N 3.39Å; I17-Q19 PolarHBondContact O-N 3.2Å; I17-K20 WeakPolarHBondContact O-CB 3.38Å; I17-K20 PolarHBondContact O-N 3Å; I17-L21 HydrophobicContact CG2-CD1 4.28Å; I17-L21 WeakPolarHBondContact O-CG 3.22Å; I17-L21 PolarHBondContact O-N 3.41Å
18R89.5Confident87.5Confident155 Ų155111.4 Ų111.459%0.58552%0.519SS*.Hα-helixtrans-57.1-48.4176.6-176.7178.8176.7-171.9-2111.5K14 A15 K20 L21 L22K14-R18 PolarHBondContact O-N 3.3Å; A15-R18 PolarHBondContact O-N 3.38Å; R18-K20 VanDerWaalsContact C-N 3.3Å; R18-K20 PolarHBondContact O-N 2.82Å; R18-L21 WeakPolarHBondContact O-CB 3.45Å; R18-L21 PolarHBondContact O-N 2.93Å; R18-L21 VanDerWaalsContact O-N 3.13Å; R18-L22 HydrophobicContact CG-CD1 4.34Å; R18-L22 HydrophobicContact CG-CG 4.44Å; R18-L22 WeakPolarHBondContact O-CG 3.35Å; R18-L22 PolarHBondContact O-N 2.99Å
19Q86.9Confident87Confident106 Ų106106 Ų10650%0.49550%0.495SS..Hα-helixtrans-59.7-38.9177.5-75.3177.8-4.700112.7A15 I17 L22 R23A15-Q19 WeakPolarHBondContact O-CG 3.39Å; A15-Q19 PolarHBondContact O-N 3.34Å; I17-Q19 PolarHBondContact O-N 3.2Å; Q19-L22 PolarHBondContact O-N 3.37Å; Q19-R23 WeakPolarHBondContact O-CB 3.36Å; Q19-R23 WeakPolarHBondContact O-CG 3.47Å; Q19-R23 PolarHBondContact O-N 3.03Å
20K86.7Confident86.8Confident141 Ų141103.7 Ų103.761%0.61349%0.493SS*.Hα-helixtrans-63.2-41174.7-74.6-179.7177.1-169.80112.3K16 I17 R18 R23 K24K16-K20 WeakPolarHBondContact O-CG 3.15Å; K16-K20 PolarHBondContact O-N 3.44Å; K16-K20 VanDerWaalsContact O-N 3.11Å; I17-K20 WeakPolarHBondContact O-CB 3.38Å; I17-K20 PolarHBondContact O-N 3Å; R18-K20 VanDerWaalsContact C-N 3.3Å; R18-K20 PolarHBondContact O-N 2.82Å; K20-R23 PolarHBondContact O-N 3.38Å; K20-K24 PolarHBondContact O-N 3.46Å; K20-K24 VanDerWaalsContact O-N 3.08Å
21L87.2Confident86.6Confident102 Ų10299 Ų9953%0.53447%0.473SS..Hα-helixtrans-65.4-45.6176.6-68.3172.4000111.3I17 R18 R23 K24 Q25I17-L21 HydrophobicContact CG2-CD1 4.28Å; I17-L21 WeakPolarHBondContact O-CG 3.22Å; I17-L21 PolarHBondContact O-N 3.41Å; R18-L21 WeakPolarHBondContact O-CB 3.45Å; R18-L21 PolarHBondContact O-N 2.93Å; R18-L21 VanDerWaalsContact O-N 3.13Å; L21-R23 VanDerWaalsContact C-N 3.3Å; L21-R23 PolarHBondContact O-N 3.14Å; L21-K24 WeakPolarHBondContact O-CB 3.38Å; L21-K24 PolarHBondContact O-N 3.48Å; L21-K24 VanDerWaalsContact O-N 3.1Å; L21-Q25 WeakPolarHBondContact O-CG 3.23Å; L21-Q25 PolarHBondContact O-N 3.22Å
22L85.9Confident86.4Confident23 Ų2394.3 Ų94.312%0.1246%0.455CS..Hα-helixtrans-59-42.2176.2-69-179.5000111.8R18 Q19 K24 Q25 G26 C120 E121R18-L22 HydrophobicContact CG-CD1 4.34Å; R18-L22 HydrophobicContact CG-CG 4.44Å; R18-L22 WeakPolarHBondContact O-CG 3.35Å; R18-L22 PolarHBondContact O-N 2.99Å; Q19-L22 PolarHBondContact O-N 3.37Å; L22-K24 VanDerWaalsContact C-N 3.33Å; L22-K24 PolarHBondContact O-N 3.38Å; L22-Q25 PolarHBondContact O-N 3.41Å; L22-G26 PolarHBondContact O-N 2.79Å; L22-C120 HydrophobicContact CD1-CB 3.99Å; L22-E121 HydrophobicContact CD1-CG 4.16Å; L22-E121 HydrophobicContact CD2-CG 3.91Å
23R81.4Confident86.2Confident148 Ų14896.7 Ų96.756%0.55846%0.459SS*.Hα-helixtrans-62.4-39.4175.3-76178.6177-167.5-3.5112.6Q19 K20 L21 G26Q19-R23 WeakPolarHBondContact O-CB 3.36Å; Q19-R23 WeakPolarHBondContact O-CG 3.47Å; Q19-R23 PolarHBondContact O-N 3.03Å; K20-R23 PolarHBondContact O-N 3.38Å; L21-R23 VanDerWaalsContact C-N 3.3Å; L21-R23 PolarHBondContact O-N 3.14Å; R23-G26 PolarHBondContact O-N 3.06Å
24K80.4Confident86.3Confident139 Ų13994.9 Ų94.960%0.60445%0.451SS*.Hα-helixtrans-65.7-46.1176.2-171.4-178.3175.3-172.40110.9K20 L21 L22 G26 L27K20-K24 PolarHBondContact O-N 3.46Å; K20-K24 VanDerWaalsContact O-N 3.08Å; L21-K24 WeakPolarHBondContact O-CB 3.38Å; L21-K24 PolarHBondContact O-N 3.48Å; L21-K24 VanDerWaalsContact O-N 3.1Å; L22-K24 VanDerWaalsContact C-N 3.33Å; L22-K24 PolarHBondContact O-N 3.38Å; K24-G26 VanDerWaalsContact C-N 3.26Å; K24-G26 PolarHBondContact O-N 3.01Å; K24-L27 WeakPolarHBondContact O-CB 3.49Å; K24-L27 PolarHBondContact O-N 2.97Å; K24-L27 VanDerWaalsContact O-N 3.14Å
25Q79.9Confident86.4Confident112 Ų11288.4 Ų88.452%0.52343%0.425SS..Hα-helixtrans-61.6-35.9176.1-71.4172.6-27.200111.9L21 L22 L27 E28 I29L21-Q25 WeakPolarHBondContact O-CG 3.23Å; L21-Q25 PolarHBondContact O-N 3.22Å; L22-Q25 PolarHBondContact O-N 3.41Å; Q25-L27 PolarHBondContact O-N 2.9Å; Q25-L27 VanDerWaalsContact O-N 3.13Å; Q25-E28 PolarHBondContact O-N 2.73Å; Q25-I29 PolarHBondContact O-N 2.85Å
26G76.3Confident86.7Confident15 Ų1586.2 Ų86.216%0.15541%0.407CS..Hα-helixtrans-59.6-21.5175.800000114.7L22 R23 K24 E28L22-G26 PolarHBondContact O-N 2.79Å; R23-G26 PolarHBondContact O-N 3.06Å; K24-G26 VanDerWaalsContact C-N 3.26Å; K24-G26 PolarHBondContact O-N 3.01Å; G26-E28 VanDerWaalsContact C-N 3.33Å
27L74Confident86.9Confident95 Ų9579.7 Ų79.750%0.49738%0.378SS..THydrogen-bonded Turntrans-74.9-24.6174.2-60.4174.1000112.6K24 Q25K24-L27 WeakPolarHBondContact O-CB 3.49Å; K24-L27 PolarHBondContact O-N 2.97Å; K24-L27 VanDerWaalsContact O-N 3.14Å; Q25-L27 PolarHBondContact O-N 2.9Å; Q25-L27 VanDerWaalsContact O-N 3.13Å
28E78.5Confident87Confident152 Ų15277.2 Ų77.271%0.7137%0.366SS*.THydrogen-bonded Turntrans-95-6.3-178.6-63.3173.9-173.500112.4Q25 G26 D30Q25-E28 PolarHBondContact O-N 2.73Å; G26-E28 VanDerWaalsContact C-N 3.33Å; E28-D30 PolarHBondContact O-N 3.48Å
29I85.1Confident87.3Confident52 Ų5273 Ų7327%0.26735%0.354SS..SBendtrans-65.3127.8178.3-66.2177000109.3Q25 L31 H34 P123Q25-I29 PolarHBondContact O-N 2.85Å; I29-L31 VanDerWaalsContact C-N 3.3Å; I29-L31 PolarHBondContact O-N 2.82Å; I29-H34 HydrophobicContact CG2-CB 4.34Å; I29-P123 HydrophobicContact CB-CB 4.33Å; I29-P123 HydrophobicContact CD1-CB 3.97Å; I29-P123 HydrophobicContact CG2-CB 4.06Å; I29-P123 HydrophobicContact CG2-CG 4.35Å
30D86Confident87.6Confident92 Ų9268.8 Ų68.849%0.49234%0.335SS..  trans-65.691.2169.7-179.218.4000110.5E28 I32 N33 H34E28-D30 PolarHBondContact O-N 3.48Å; D30-I32 VanDerWaalsContact C-N 3.26Å; D30-I32 PolarHBondContact O-N 3.16Å; D30-I32 VanDerWaalsContact OD1-CG2 3.26Å; D30-I32 WeakPolarHBondContact OD1-CG2 3.08Å; D30-I32 PolarHBondContact OD1-N 2.85Å; D30-N33 PolarHBondContact O-N 2.74Å; D30-N33 WeakPolarHBondContact OD2-CB 3.49Å; D30-N33 PolarHBondContact OD2-ND2 2.88Å; D30-H34 PolarHBondContact O-N 3.4Å
31L91.4Very high88Confident5 Ų567.9 Ų67.93%0.02633%0.333CS..THydrogen-bonded Turntrans-67.1-28.7-172.2-172.657.9000112.1I29 N33 H34 N37 P123 L124 V143 K152I29-L31 VanDerWaalsContact C-N 3.3Å; I29-L31 PolarHBondContact O-N 2.82Å; L31-N33 PolarHBondContact O-N 2.86Å; L31-H34 PolarHBondContact O-N 3.36Å; L31-N37 HydrophobicContact CD1-CB 4.14Å; L31-N37 VanDerWaalsContact O-CB 3.29Å; L31-N37 WeakPolarHBondContact O-CB 3.49Å; L31-N37 PolarHBondContact O-ND2 3.32Å; L31-P123 HydrophobicContact CD1-CB 4.07Å; L31-P123 HydrophobicContact CD1-CG 4.15Å; L31-L124 HydrophobicContact CD1-CD2 3.77Å; L31-L124 HydrophobicContact CD1-CG 4.29Å; L31-L124 HydrophobicContact CD2-CD2 4.35Å; L31-V143 HydrophobicContact CD2-CB 3.86Å; L31-V143 HydrophobicContact CD2-CG1 3.62Å; L31-V143 WeakPolarHBondContact CD2-O 3.39Å; L31-K152 HydrophobicContact CD2-CD 3.92Å
32I89.5Confident88.4Confident67 Ų6763 Ų6334%0.34431%0.307SS..THydrogen-bonded Turntrans-65.3-43.3-177.3-156.5171.9000110.1D30 R142 F144D30-I32 VanDerWaalsContact C-N 3.26Å; D30-I32 PolarHBondContact O-N 3.16Å; D30-I32 VanDerWaalsContact OD1-CG2 3.26Å; D30-I32 WeakPolarHBondContact OD1-CG2 3.08Å; D30-I32 PolarHBondContact OD1-N 2.85Å; I32-R142 VanDerWaalsContact CG1-NH2 3.34Å; I32-R142 PolarHBondContact O-NH2 2.99Å; I32-F144 HydrophobicContact CD1-CD1 4.42Å; I32-F144 HydrophobicContact CD1-CE1 3.96Å; I32-F144 HydrophobicContact CG1-CE1 4.07Å
33N90.7Very high88.8Confident112 Ų11265.8 Ų65.860%0.59934%0.342SS*.THydrogen-bonded Turntrans-92.9-3.8-176.5-64.7-46.3000113.4D30 L31D30-N33 PolarHBondContact O-N 2.74Å; D30-N33 WeakPolarHBondContact OD2-CB 3.49Å; D30-N33 PolarHBondContact OD2-ND2 2.88Å; L31-N33 PolarHBondContact O-N 2.86Å
34H95.5Very high89.5Confident30 Ų3065.6 Ų65.614%0.13935%0.347CS..SBendtrans-65.6134.1-178.9-168.2-90.6000111.7I29 D30 L31 S36 N37 I38 C68 P123I29-H34 HydrophobicContact CG2-CB 4.34Å; D30-H34 PolarHBondContact O-N 3.4Å; L31-H34 PolarHBondContact O-N 3.36Å; H34-S36 WeakPolarHBondContact ND1-CB 3.38Å; H34-S36 PolarHBondContact ND1-N 3.47Å; H34-S36 PolarHBondContact ND1-OG 3.33Å; H34-S36 PolarHBondContact O-N 3.45Å; H34-N37 CarbonylContact O-C 3.51Å; H34-N37 WeakPolarHBondContact O-CA 3.46Å; H34-N37 PolarHBondContact O-N 2.93Å; H34-I38 PolarHBondContact O-N 3.36Å; H34-I38 VanDerWaalsContact O-N 3.16Å; H34-C68 PolarHBondContact CE1-O 3.05Å; H34-P123 HydrophobicContact CB-CG 4.48Å; H34-P123 WeakPolarHBondContact ND1-CG 3.41Å
35P96.7Very high90.3Very high23 Ų2361.4 Ų61.415%0.14934%0.335CS..THydrogen-bonded Turntrans-57.4-23.4-176.8-30.337.8000116.4N37 I38 N51 C67P35-N37 PolarHBondContact O-N 2.95Å; P35-I38 WeakPolarHBondContact O-CG1 3.4Å; P35-N51 WeakPolarHBondContact O-CB 3.36Å; P35-N51 PolarHBondContact O-ND2 3.46Å; P35-C67 WeakPolarHBondContact CB-O 3.34Å
36S95.3Very high91Very high0 Ų057.9 Ų57.90%033%0.329CS..THydrogen-bonded Turntrans-74.9-9.617371.60000114H34 C68 L124H34-S36 WeakPolarHBondContact ND1-CB 3.38Å; H34-S36 PolarHBondContact ND1-N 3.47Å; H34-S36 PolarHBondContact ND1-OG 3.33Å; H34-S36 PolarHBondContact O-N 3.45Å; S36-C68 PolarHBondContact N-O 3.11Å; S36-L124 WeakPolarHBondContact O-CD1 3.23Å
37N96Very high92Very high0 Ų062.4 Ų62.40%034%0.344CS..THydrogen-bonded Turntrans-130.74.6-173-168.151.7000112.9L31 H34 P35 R142 V143L31-N37 HydrophobicContact CD1-CB 4.14Å; L31-N37 VanDerWaalsContact O-CB 3.29Å; L31-N37 WeakPolarHBondContact O-CB 3.49Å; L31-N37 PolarHBondContact O-ND2 3.32Å; H34-N37 CarbonylContact O-C 3.51Å; H34-N37 WeakPolarHBondContact O-CA 3.46Å; H34-N37 PolarHBondContact O-N 2.93Å; P35-N37 PolarHBondContact O-N 2.95Å; N37-R142 PolarHBondContact O-NE 3.49Å; N37-R142 WeakPolarHBondContact OD1-CA 3.47Å; N37-V143 PolarHBondContact ND2-O 3.29Å; N37-V143 PolarHBondContact OD1-N 2.95Å
38I95.2Very high93Very high52 Ų5265.7 Ų65.727%0.26735%0.35SS..SBendtrans-60.8151.6169.865.2178.6000109.6H34 P35 K50 N51 V66H34-I38 PolarHBondContact O-N 3.36Å; H34-I38 VanDerWaalsContact O-N 3.16Å; P35-I38 WeakPolarHBondContact O-CG1 3.4Å; I38-K50 CarbonylContact O-C 3.41Å; I38-K50 WeakPolarHBondContact O-CA 2.99Å; I38-N51 HydrophobicContact CD1-CB 4.49Å; I38-N51 HydrophobicContact CG1-CB 3.75Å; I38-N51 PolarHBondContact O-N 3.11Å; I38-V66 HydrophobicContact CD1-CB 4.26Å; I38-V66 HydrophobicContact CD1-CG1 3.69Å; I38-V66 HydrophobicContact CD1-CG2 4.41Å
39L94.8Very high93.8Very high67 Ų6758.5 Ų58.535%0.35132%0.316SS..EExtended strand (participates in β ladder)trans-68.8137.5174.8-178.477.2000110.9R48L39-R48 HydrophobicContact CD1-CB 4.01Å; L39-R48 HydrophobicContact CD1-CG 4.49Å
40M93.7Very high94.3Very high17 Ų1756 Ų568%0.08430%0.304CS..EExtended strand (participates in β ladder)trans-130.4155168.670.3179.4-64.500110.1R48 Q49 K50 N51 R52 Q62M40-R48 WeakPolarHBondContact O-CA 3.32Å; M40-Q49 HydrophobicContact CG-CG 3.43Å; M40-Q49 VanDerWaalsContact CG-CG 3.43Å; M40-Q49 WeakPolarHBondContact CG-O 3.5Å; M40-Q49 PolarHBondContact N-O 3.4Å; M40-Q49 PolarHBondContact O-N 2.86Å; M40-Q49 VanDerWaalsContact O-O 3.06Å; M40-Q49 HydrophobicContact SD-CG 3.74Å; M40-K50 WeakPolarHBondContact CG-O 3.49Å; M40-N51 WeakPolarHBondContact SD-CA 3.38Å; M40-R52 HydrophobicContact SD-CB 4.36Å; M40-R52 PolarHBondContact SD-N 2.76Å; M40-Q62 HydrophobicContact CE-CB 3.77Å; M40-Q62 HydrophobicContact CE-CG 3.3Å; M40-Q62 VanDerWaalsContact CE-OE1 3.28Å
41E95.3Very high94.8Very high122 Ų12251.7 Ų51.757%0.5728%0.28SS*.EExtended strand (participates in β ladder)trans-109.7135.6168.4-168.1178.9145.600109.4G43 G46E41-G43 PolarHBondContact O-N 2.93Å; E41-G46 WeakPolarHBondContact CG-O 3.34Å
42C95.7Very high95Very high0 Ų052.2 Ų52.20%028%0.282CS..  trans-72.8119.7174.7176.10000110.2Q44 C45 G46 K47 C55 C58 S60C42-Q44 PolarHBondContact O-N 2.9Å; C42-Q44 VanDerWaalsContact O-N 3.09Å; C42-Q44 PolarHBondContact SG-N 2.95Å; C42-Q44 VanDerWaalsContact SG-N 3.39Å; C42-C45 PolarHBondContact SG-N 2.65Å; C42-C45 VanDerWaalsContact SG-N 3.42Å; C42-C45 VanDerWaalsContact SG-SG 3.62Å; C42-G46 VanDerWaalsContact O-CA 3.29Å; C42-G46 WeakPolarHBondContact O-CA 3.2Å; C42-G46 PolarHBondContact O-N 3.28Å; C42-K47 PolarHBondContact N-O 3.18Å; C42-C55 HydrophobicContact CB-CB 4.19Å; C42-C58 VanDerWaalsContact SG-SG 3.6Å; C42-S60 PolarHBondContact SG-OG 3.18Å
43G93.6Very high95.3Very high82 Ų8249 Ų4985%0.84527%0.266SS*.THydrogen-bonded Turntrans-65.4-11.4177.500000115.3E41E41-G43 PolarHBondContact O-N 2.93Å
44Q95.9Very high95.5Very high144 Ų14446.9 Ų46.967%0.67325%0.251SS*.THydrogen-bonded Turntrans-99.4-40.7179.1-172.5169-31.500113.3C42C42-Q44 PolarHBondContact O-N 2.9Å; C42-Q44 VanDerWaalsContact O-N 3.09Å; C42-Q44 PolarHBondContact SG-N 2.95Å; C42-Q44 VanDerWaalsContact SG-N 3.39Å
45C97.1Very high95.5Very high50 Ų5045.5 Ų45.534%0.33825%0.245SC..THydrogen-bonded Turntrans-115.40.4-177.176.30000114.4C42 K47 C58C42-C45 PolarHBondContact SG-N 2.65Å; C42-C45 VanDerWaalsContact SG-N 3.42Å; C42-C45 VanDerWaalsContact SG-SG 3.62Å; C45-K47 PolarHBondContact O-N 2.86Å; C45-C58 HydrophobicContact CB-CB 4.21Å
46G95.9Very high95.4Very high39 Ų3947.8 Ų47.840%0.40225%0.251SS..  trans66.80.8179.600000115.3E41 C42E41-G46 WeakPolarHBondContact CG-O 3.34Å; C42-G46 VanDerWaalsContact O-CA 3.29Å; C42-G46 WeakPolarHBondContact O-CA 3.2Å; C42-G46 PolarHBondContact O-N 3.28Å
47K95.8Very high95.3Very high109 Ų10952 Ų5247%0.47427%0.27SS..  trans-77138.6-178.2-67.6-176.3176.9-175.70110.9C42 C45 F57C42-K47 PolarHBondContact N-O 3.18Å; C45-K47 PolarHBondContact O-N 2.86Å; K47-F57 HydrophobicContact CB-CD2 3.49Å; K47-F57 VanDerWaalsContact CB-CD2 3.49Å; K47-F57 HydrophobicContact CB-CE2 3.72Å; K47-F57 HydrophobicContact CB-CG 4.19Å; K47-F57 HydrophobicContact CD-CB 3.67Å; K47-F57 HydrophobicContact CD-CD1 3.73Å; K47-F57 HydrophobicContact CD-CD2 3.6Å; K47-F57 HydrophobicContact CD-CE1 4.22Å; K47-F57 HydrophobicContact CD-CE2 4.11Å; K47-F57 HydrophobicContact CD-CG 3.38Å; K47-F57 HydrophobicContact CD-CZ 4.39Å; K47-F57 HydrophobicContact CG-CD2 4.19Å; K47-F57 HydrophobicContact CG-CG 4.41Å
48R95.5Very high95.3Very high165 Ų16554.2 Ų54.262%0.62328%0.284SS*.EExtended strand (participates in β ladder)trans-82139175.3-69.1174.578.2-175.37.7110.8L39 M40 F57L39-R48 HydrophobicContact CD1-CB 4.01Å; L39-R48 HydrophobicContact CD1-CG 4.49Å; M40-R48 WeakPolarHBondContact O-CA 3.32Å; R48-F57 WeakPolarHBondContact O-CE2 3.42Å
49Q95.2Very high95.3Very high0 Ų057.8 Ų57.80%030%0.3CS..EExtended strand (participates in β ladder)trans-156.4175179.863.5-167.3-57.700110M40 C55 F57 G140M40-Q49 HydrophobicContact CG-CG 3.43Å; M40-Q49 VanDerWaalsContact CG-CG 3.43Å; M40-Q49 WeakPolarHBondContact CG-O 3.5Å; M40-Q49 PolarHBondContact N-O 3.4Å; M40-Q49 PolarHBondContact O-N 2.86Å; M40-Q49 VanDerWaalsContact O-O 3.06Å; M40-Q49 HydrophobicContact SD-CG 3.74Å; Q49-C55 PolarHBondContact NE2-SG 3.32Å; Q49-F57 HydrophobicContact CB-CE2 4.23Å; Q49-G140 WeakPolarHBondContact CA-O 3.49Å; Q49-G140 WeakPolarHBondContact CB-O 3.23Å
50K95.5Very high95.4Very high0 Ų055.2 Ų55.20%029%0.287CS..EExtended strand (participates in β ladder)trans-72.715716870.2-175.5162-71.90111.6I38 M40 R52 F139 G140 G141 R142 V143I38-K50 CarbonylContact O-C 3.41Å; I38-K50 WeakPolarHBondContact O-CA 2.99Å; M40-K50 WeakPolarHBondContact CG-O 3.49Å; K50-R52 HydrophobicContact CG-CG 4.12Å; K50-R52 PolarHBondContact O-N 3.29Å; K50-F139 PolarHBondContact NZ-O 3.34Å; K50-G140 WeakPolarHBondContact CG-O 3.44Å; K50-G140 PolarHBondContact N-O 3.16Å; K50-G140 PolarHBondContact NZ-O 2.75Å; K50-G141 WeakPolarHBondContact CD-O 3.49Å; K50-G141 PolarHBondContact NZ-O 3.28Å; K50-R142 HydrophobicContact CB-CG 4.22Å; K50-V143 HydrophobicContact CD-CG2 4.29Å
51N95.9Very high95.5Very high1 Ų158.8 Ų58.81%0.00531%0.306CS..SBendtrans-51.4118.9176.4-173.820.9000112.4P35 I38 M40 V66 A106P35-N51 WeakPolarHBondContact O-CB 3.36Å; P35-N51 PolarHBondContact O-ND2 3.46Å; I38-N51 HydrophobicContact CD1-CB 4.49Å; I38-N51 HydrophobicContact CG1-CB 3.75Å; I38-N51 PolarHBondContact O-N 3.11Å; M40-N51 WeakPolarHBondContact SD-CA 3.38Å; N51-V66 PolarHBondContact ND2-O 3.46Å; N51-A106 WeakPolarHBondContact O-CB 3.15Å
52R95.5Very high95.4Very high16 Ų1653.7 Ų53.76%0.0628%0.282CS..  trans-148.3157.7179.1-66.5-175.585.9-134.313110.1M40 K50 F54 Q62 D105M40-R52 HydrophobicContact SD-CB 4.36Å; M40-R52 PolarHBondContact SD-N 2.76Å; K50-R52 HydrophobicContact CG-CG 4.12Å; K50-R52 PolarHBondContact O-N 3.29Å; R52-F54 VanDerWaalsContact C-N 3.33Å; R52-F54 WeakPolarHBondContact CB-O 3.4Å; R52-F54 PolarHBondContact NH1-O 3.35Å; R52-Q62 WeakPolarHBondContact O-CB 3.48Å; R52-D105 CarbonylContact C-O 3.56Å; R52-D105 WeakPolarHBondContact CA-O 3.35Å; R52-D105 IonicContact CZ-OD2 3.65Å; R52-D105 IonicContact NE-OD2 3.42Å; R52-D105 IonicContact NH2-OD2 2.65Å; R52-D105 PolarHBondContact NH2-OD2 3.27Å
53A96.3Very high95Very high0 Ų063.7 Ų63.70%032%0.32CS..SBendtrans-70.3-33.117300000111.7Q62 I100 D105 W107A53-Q62 WeakPolarHBondContact O-CB 3.49Å; A53-Q62 PolarHBondContact O-N 3.45Å; A53-I100 HydrophobicContact CB-CD1 4.11Å; A53-I100 HydrophobicContact CB-CG1 4.22Å; A53-I100 HydrophobicContact CB-CG2 4.28Å; A53-D105 VanDerWaalsContact CB-O 3.31Å; A53-D105 WeakPolarHBondContact CB-O 3.37Å; A53-D105 PolarHBondContact N-O 2.95Å; A53-W107 HydrophobicContact CB-CD2 3.63Å; A53-W107 VanDerWaalsContact CB-CE2 3.47Å; A53-W107 HydrophobicContact CB-CE3 3.96Å; A53-W107 HydrophobicContact CB-CG 4.16Å; A53-W107 HydrophobicContact CB-CH2 4.03Å; A53-W107 HydrophobicContact CB-CZ2 3.68Å; A53-W107 HydrophobicContact CB-CZ3 4.17Å
54F95Very high95Very high68 Ų6865.8 Ų65.830%0.29831%0.311SS..BIsolated β-bridgetrans-126.1138.3179.9-46.9-81.3000110.9R52 Y56 S60 I61 I100R52-F54 VanDerWaalsContact C-N 3.33Å; R52-F54 WeakPolarHBondContact CB-O 3.4Å; R52-F54 PolarHBondContact NH1-O 3.35Å; F54-Y56 PolarHBondContact O-N 2.8Å; F54-S60 WeakPolarHBondContact CA-O 3.33Å; F54-I61 HydrophobicContact CD1-CG1 3.97Å; F54-I61 HydrophobicContact CE1-CG1 3.91Å; F54-I100 HydrophobicContact CE2-CD1 3.66Å; F54-I100 HydrophobicContact CZ-CD1 3.67Å
55C95.4Very high94.9Very high1 Ų159 Ų591%0.00728%0.28CS..  trans-62.5124.2174177.80000110.2C42 Q49 F57 C58 Q59 S60C42-C55 HydrophobicContact CB-CB 4.19Å; Q49-C55 PolarHBondContact NE2-SG 3.32Å; C55-F57 PolarHBondContact O-N 3.47Å; C55-F57 PolarHBondContact SG-N 2.9Å; C55-F57 VanDerWaalsContact SG-N 3.38Å; C55-C58 PolarHBondContact SG-N 3.23Å; C55-C58 PolarHBondContact SG-SG 3.44Å; C55-Q59 WeakPolarHBondContact O-CA 3.41Å; C55-Q59 PolarHBondContact O-N 3.17Å; C55-S60 WeakPolarHBondContact CB-OG 3.35Å; C55-S60 PolarHBondContact N-O 3.26Å
56Y93.9Very high94.9Very high70 Ų7057.4 Ų57.428%0.27527%0.268SS..THydrogen-bonded Turntrans-55.6-36.6175.2177.3-98.4000112.7F54 S138 G140F54-Y56 PolarHBondContact O-N 2.8Å; Y56-S138 VanDerWaalsContact OH-C 3.24Å; Y56-S138 PolarHBondContact OH-O 3.17Å; Y56-G140 VanDerWaalsContact CG-CA 3.45Å
57F94.6Very high94.9Very high90 Ų9055.5 Ų55.540%0.39525%0.249SC..THydrogen-bonded Turntrans-86.5-36.6-171.7-57-76.8000114.8K47 R48 Q49 C55K47-F57 HydrophobicContact CB-CD2 3.49Å; K47-F57 VanDerWaalsContact CB-CD2 3.49Å; K47-F57 HydrophobicContact CB-CE2 3.72Å; K47-F57 HydrophobicContact CB-CG 4.19Å; K47-F57 HydrophobicContact CD-CB 3.67Å; K47-F57 HydrophobicContact CD-CD1 3.73Å; K47-F57 HydrophobicContact CD-CD2 3.6Å; K47-F57 HydrophobicContact CD-CE1 4.22Å; K47-F57 HydrophobicContact CD-CE2 4.11Å; K47-F57 HydrophobicContact CD-CG 3.38Å; K47-F57 HydrophobicContact CD-CZ 4.39Å; K47-F57 HydrophobicContact CG-CD2 4.19Å; K47-F57 HydrophobicContact CG-CG 4.41Å; R48-F57 WeakPolarHBondContact O-CE2 3.42Å; Q49-F57 HydrophobicContact CB-CE2 4.23Å; C55-F57 PolarHBondContact O-N 3.47Å; C55-F57 PolarHBondContact SG-N 2.9Å; C55-F57 VanDerWaalsContact SG-N 3.38Å
58C96.4Very high95Very high45 Ų4550.3 Ų50.330%0.30423%0.226SC..THydrogen-bonded Turntrans-125.64.2-174.770.10000113.8C42 C45 C55 S60C42-C58 VanDerWaalsContact SG-SG 3.6Å; C45-C58 HydrophobicContact CB-CB 4.21Å; C55-C58 PolarHBondContact SG-N 3.23Å; C55-C58 PolarHBondContact SG-SG 3.44Å; C58-S60 PolarHBondContact O-N 2.92Å; C58-S60 PolarHBondContact SG-OG 3.13Å
59Q94.8Very high95Very high128 Ų12844.2 Ų44.260%0.59821%0.205SC*.  trans58.87-179.5-54.7-60.8-20.600115.3C55C55-Q59 WeakPolarHBondContact O-CA 3.41Å; C55-Q59 PolarHBondContact O-N 3.17Å
60S96.4Very high94.9Very high12 Ų1246.3 Ų46.38%0.08422%0.219CC..  trans-62.2140.5176.865.60000111.5C42 F54 C55 C58 Q62C42-S60 PolarHBondContact SG-OG 3.18Å; F54-S60 WeakPolarHBondContact CA-O 3.33Å; C55-S60 WeakPolarHBondContact CB-OG 3.35Å; C55-S60 PolarHBondContact N-O 3.26Å; C58-S60 PolarHBondContact O-N 2.92Å; C58-S60 PolarHBondContact SG-OG 3.13Å; S60-Q62 PolarHBondContact O-N 3.36Å
61I95.4Very high94.9Very high92 Ų9247.9 Ų47.947%0.47224%0.235SC..BIsolated β-bridgetrans-68.3129.5174.4-59.5179.9000108.9F54 R63 W107F54-I61 HydrophobicContact CD1-CG1 3.97Å; F54-I61 HydrophobicContact CE1-CG1 3.91Å; I61-R63 PolarHBondContact O-N 3.3Å; I61-R63 VanDerWaalsContact O-N 3.16Å; I61-W107 HydrophobicContact CG2-CZ2 3.87Å
62Q93.1Very high94.8Very high16 Ų1652.4 Ų52.48%0.07526%0.255CS..  trans-72108.6175.5-18062.7200111M40 R52 A53 S60 L64 W107M40-Q62 HydrophobicContact CE-CB 3.77Å; M40-Q62 HydrophobicContact CE-CG 3.3Å; M40-Q62 VanDerWaalsContact CE-OE1 3.28Å; R52-Q62 WeakPolarHBondContact O-CB 3.48Å; A53-Q62 WeakPolarHBondContact O-CB 3.49Å; A53-Q62 PolarHBondContact O-N 3.45Å; S60-Q62 PolarHBondContact O-N 3.36Å; Q62-L64 WeakPolarHBondContact CG-O 3.33Å; Q62-L64 PolarHBondContact NE2-O 3.04Å; Q62-W107 PolarHBondContact O-NE1 3.03Å
63R88.7Confident94.8Very high210 Ų21057.3 Ų57.379%0.79228%0.278SS*.SBendtrans-80.3-14.9-177.4-61.1-171.2-177.5-1621.1114.8I61 P65I61-R63 PolarHBondContact O-N 3.3Å; I61-R63 VanDerWaalsContact O-N 3.16Å; R63-P65 WeakPolarHBondContact O-CD 3.2Å
64L91.7Very high94.5Very high125 Ų12563.6 Ų63.665%0.65431%0.306SS*.SBendtrans-105.277.4169.3-64.4176.9000109.3Q62Q62-L64 WeakPolarHBondContact CG-O 3.33Å; Q62-L64 PolarHBondContact NE2-O 3.04Å
65P94.9Very high94.3Very high3 Ų360.6 Ų60.62%0.01929%0.293CS..  trans-68.1134.7-17726.7-33.5000111.3R63 G93 M96 V97 W107R63-P65 WeakPolarHBondContact O-CD 3.2Å; P65-G93 VanDerWaalsContact CG-C 3.41Å; P65-G93 WeakPolarHBondContact CG-O 3.16Å; P65-M96 HydrophobicContact CB-CE 4.1Å; P65-M96 HydrophobicContact CG-CE 4.08Å; P65-M96 VanDerWaalsContact O-CE 3.31Å; P65-M96 WeakPolarHBondContact O-CE 3.32Å; P65-V97 HydrophobicContact CB-CG2 3.77Å; P65-V97 HydrophobicContact CG-CG2 3.97Å; P65-W107 HydrophobicContact CB-CB 4.18Å; P65-W107 HydrophobicContact CB-CG 3.79Å
66V96.5Very high93.8Very high15 Ų1562.3 Ų62.39%0.09131%0.305CS..  trans-116.6126.6168.6-1750000107.9I38 N51 C68 G71 Q73I38-V66 HydrophobicContact CD1-CB 4.26Å; I38-V66 HydrophobicContact CD1-CG1 3.69Å; I38-V66 HydrophobicContact CD1-CG2 4.41Å; N51-V66 PolarHBondContact ND2-O 3.46Å; V66-C68 PolarHBondContact O-N 3.18Å; V66-G71 WeakPolarHBondContact CG1-O 3.26Å; V66-Q73 HydrophobicContact CB-CG 4.37Å; V66-Q73 HydrophobicContact CG1-CG 4.45Å; V66-Q73 HydrophobicContact CG2-CG 3.69Å
67C96.7Very high93Very high0 Ų061.6 Ų61.60%031%0.313CS..  trans-62.3123.6177178.40000111.2P35 H69 C70 G71 K72 W107 C109P35-C67 WeakPolarHBondContact CB-O 3.34Å; C67-H69 PolarHBondContact O-N 3.44Å; C67-H69 PolarHBondContact SG-N 3.38Å; C67-H69 VanDerWaalsContact SG-N 3.43Å; C67-C70 VanDerWaalsContact CB-SG 3.56Å; C67-G71 VanDerWaalsContact O-CA 3.23Å; C67-G71 WeakPolarHBondContact O-CA 3.21Å; C67-G71 PolarHBondContact O-N 3.41Å; C67-K72 PolarHBondContact N-O 3.09Å; C67-W107 CarbonylContact C-O 3.54Å; C67-W107 VanDerWaalsContact CA-O 3.31Å; C67-W107 WeakPolarHBondContact CA-O 3.4Å; C67-C109 HydrophobicContact CB-CB 3.91Å; C67-C109 PolarHBondContact SG-N 3.08Å
68C96.6Very high92.1Very high0 Ų068.9 Ų68.90%034%0.338CS..THydrogen-bonded Turntrans-74.8-2.2-179.864.80000114.8H34 S36 V66 A106 W107 H118H34-C68 PolarHBondContact CE1-O 3.05Å; S36-C68 PolarHBondContact N-O 3.11Å; V66-C68 PolarHBondContact O-N 3.18Å; C68-A106 HydrophobicContact CB-CB 3.52Å; C68-W107 PolarHBondContact N-O 3.19Å; C68-W107 PolarHBondContact SG-O 2.67Å; C68-H118 PolarHBondContact O-CE1 2.96Å; C68-H118 PolarHBondContact SG-CE1 2.63Å; C68-H118 PolarHBondContact SG-NE2 2.98Å
69H95.6Very high91Very high36 Ų3669 Ų6917%0.16734%0.34CS..THydrogen-bonded Turntrans-101.4-53.7171-175.775.5000112.2C67 C114 V117 H118C67-H69 PolarHBondContact O-N 3.44Å; C67-H69 PolarHBondContact SG-N 3.38Å; C67-H69 VanDerWaalsContact SG-N 3.43Å; H69-C114 HydrophobicContact CB-CB 4.04Å; H69-C114 PolarHBondContact CD2-SG 3.48Å; H69-V117 WeakPolarHBondContact CE1-CG2 3.13Å; H69-H118 HydrophobicContact CB-CB 3.96Å
70C94.8Very high90.1Very high45 Ų4566.3 Ų66.330%0.30435%0.346SS..THydrogen-bonded Turntrans-103.9-6.5-17369.40000114.8C67 K72C67-C70 VanDerWaalsContact CB-SG 3.56Å; C70-K72 HydrophobicContact CB-CG 4.39Å; C70-K72 PolarHBondContact O-N 3.4Å; C70-K72 VanDerWaalsContact O-N 3.17Å
71G95.2Very high89.7Confident32 Ų3267.9 Ų67.933%0.3335%0.353SS..  trans71.91.4-178.700000115.2V66 C67V66-G71 WeakPolarHBondContact CG1-O 3.26Å; C67-G71 VanDerWaalsContact O-CA 3.23Å; C67-G71 WeakPolarHBondContact O-CA 3.21Å; C67-G71 PolarHBondContact O-N 3.41Å
72K94.1Very high89.5Confident97 Ų9764.7 Ų64.742%0.42234%0.339SS..  trans-76.1142.5-179.6-62.3177.8-177173.30111.4C67 C70 M96C67-K72 PolarHBondContact N-O 3.09Å; C70-K72 HydrophobicContact CB-CG 4.39Å; C70-K72 PolarHBondContact O-N 3.4Å; C70-K72 VanDerWaalsContact O-N 3.17Å; K72-M96 WeakPolarHBondContact O-CE 3.43Å
73Q93.7Very high89.4Confident119 Ų11969.2 Ų69.256%0.55636%0.363SS*.SBendtrans-97.7-5168.3-69177.8800112.9V66V66-Q73 HydrophobicContact CB-CG 4.37Å; V66-Q73 HydrophobicContact CG1-CG 4.45Å; V66-Q73 HydrophobicContact CG2-CG 3.69Å
74K91.5Very high89.4Confident132 Ų13263 Ų6357%0.57435%0.348SS*.EExtended strand (participates in β ladder)trans-141.6143.1179.769.5-176.1178.2-175.90111.3V91 T92K74-V91 VanDerWaalsContact CA-O 3.27Å; K74-V91 WeakPolarHBondContact CA-O 3.33Å; K74-T92 HydrophobicContact CB-CG2 3.8Å
75C89.9Confident89.1Confident5 Ų566.7 Ų66.73%0.03436%0.359CS..EExtended strand (participates in β ladder)trans-106.4145.3168.5-77.20000109.2H90 V91 M96 H110C75-H90 CarbonylContact O-C 3.49Å; C75-H90 WeakPolarHBondContact O-CA 3.32Å; C75-H90 VanDerWaalsContact O-CB 3.29Å; C75-H90 WeakPolarHBondContact O-CB 3.4Å; C75-V91 HydrophobicContact CB-CG2 3.87Å; C75-V91 PolarHBondContact N-O 3.48Å; C75-V91 PolarHBondContact O-N 2.6Å; C75-M96 HydrophobicContact CB-CG 4.06Å; C75-M96 VanDerWaalsContact SG-CG 3.52Å; C75-H110 WeakPolarHBondContact CB-NE2 3.27Å; C75-H110 VanDerWaalsContact SG-CD2 3.54Å; C75-H110 PolarHBondContact SG-NE2 3.05Å
76S86.2Confident88.7Confident37 Ų3767.7 Ų67.726%0.25936%0.363SS..EExtended strand (participates in β ladder)trans-130.1143.6-177.272.40000110.7R78 S79 H86 G89S76-R78 PolarHBondContact O-N 3.37Å; S76-R78 VanDerWaalsContact O-N 3.16Å; S76-S79 PolarHBondContact O-N 2.94Å; S76-S79 VanDerWaalsContact O-N 3.16Å; S76-S79 PolarHBondContact O-OG 3.33Å; S76-S79 PolarHBondContact OG-N 3.13Å; S76-H86 VanDerWaalsContact C-ND1 3.3Å; S76-G89 CarbonylContact C-O 3.49Å; S76-G89 VanDerWaalsContact CA-O 3.25Å; S76-G89 WeakPolarHBondContact CA-O 3.37Å
77A75.9Confident87.7Confident54 Ų5471.2 Ų71.245%0.44640%0.402SS..G310 helixtrans-58.8-27.9174.100000111.9S79 G80 H86 G89A77-S79 VanDerWaalsContact C-N 3.28Å; A77-S79 PolarHBondContact O-N 2.91Å; A77-G80 PolarHBondContact O-N 3.14Å; A77-G80 VanDerWaalsContact O-N 3.12Å; A77-H86 HydrophobicContact CB-CB 4.33Å; A77-H86 PolarHBondContact N-ND1 3.39Å; A77-H86 VanDerWaalsContact N-ND1 3.12Å; A77-G89 PolarHBondContact N-O 3.1Å
78R76.2Confident86.4Confident244 Ų24475.7 Ų75.792%0.92143%0.434SS*.G310 helixtrans-63.9-26.4178.8-64.4-173.8-177.8-175.20.6114.2S76 G80S76-R78 PolarHBondContact O-N 3.37Å; S76-R78 VanDerWaalsContact O-N 3.16Å; R78-G80 VanDerWaalsContact C-N 3.28Å
79S73.5Confident85.7Confident48 Ų4877.3 Ų77.334%0.33645%0.451SS..G310 helixtrans-77.6-16.3176.662.50000112.9S76 A77 D81S76-S79 PolarHBondContact O-N 2.94Å; S76-S79 VanDerWaalsContact O-N 3.16Å; S76-S79 PolarHBondContact O-OG 3.33Å; S76-S79 PolarHBondContact OG-N 3.13Å; A77-S79 VanDerWaalsContact C-N 3.28Å; A77-S79 PolarHBondContact O-N 2.91Å; S79-D81 WeakPolarHBondContact CB-OD1 3.36Å; S79-D81 PolarHBondContact O-N 3.39Å; S79-D81 PolarHBondContact OG-OD1 2.83Å
80G75.5Confident85.4Confident70 Ų7080.3 Ų80.372%0.72247%0.465SS*.  trans69.4-8.4172.600000116.2A77 R78A77-G80 PolarHBondContact O-N 3.14Å; A77-G80 VanDerWaalsContact O-N 3.12Å; R78-G80 VanDerWaalsContact C-N 3.28Å
81D87.9Confident85.3Confident45 Ų4579.4 Ų79.424%0.24146%0.458CS..  trans-96.72.5-172.570.5-38.1000114.2S79 G111 E112S79-D81 WeakPolarHBondContact CB-OD1 3.36Å; S79-D81 PolarHBondContact O-N 3.39Å; S79-D81 PolarHBondContact OG-OD1 2.83Å; D81-G111 CarbonylContact O-C 3.55Å; D81-G111 WeakPolarHBondContact O-CA 3.31Å; D81-E112 VanDerWaalsContact O-CB 3.31Å; D81-E112 WeakPolarHBondContact O-CB 3.47Å; D81-E112 PolarHBondContact O-N 3.22Å
82C91.9Very high85.1Confident26 Ų2681.7 Ų81.718%0.17647%0.465CS..BIsolated β-bridgetrans-82.7130.5-174.7-63.30000111.8V84 H86C82-V84 PolarHBondContact O-N 3.46Å; C82-H86 VanDerWaalsContact SG-CE1 3.53Å
83L90.8Very high85Confident111 Ų11178.1 Ų78.158%0.58146%0.456SS*.SBendtrans-71.4-16.2177.3-63.2-177.5000113H110 E112 L115L83-H110 PolarHBondContact N-O 3.37Å; L83-E112 HydrophobicContact CD2-CB 3.79Å; L83-E112 HydrophobicContact CD2-CG 4.02Å; L83-E112 HydrophobicContact CG-CB 4.15Å; L83-L115 HydrophobicContact CD1-CD1 3.54Å; L83-L115 HydrophobicContact CG-CD1 4.43Å
84V88.5Confident85Confident78 Ų7877.6 Ų77.647%0.47346%0.457SS..SBendtrans-107.2133175.7-176.50000109.2C82 H86 H110C82-V84 PolarHBondContact O-N 3.46Å; V84-H86 PolarHBondContact O-NE2 2.83Å; V84-H110 WeakPolarHBondContact CB-ND1 3.16Å; V84-H110 HydrophobicContact CG2-CB 4.14Å; V84-H110 VanDerWaalsContact CG2-ND1 3.32Å; V84-H110 WeakPolarHBondContact CG2-ND1 3.27Å
85K85.7Confident85Confident204 Ų20475.4 Ų75.489%0.88746%0.458SS*.  trans-71.1131176-65.8-176.4179.1-179.80110.5
86H85.4Confident85.1Confident23 Ų2375.2 Ų75.211%0.10646%0.456CS..  trans-97115174.9-51140000110.4S76 A77 C82 V84 V91 H110S76-H86 VanDerWaalsContact C-ND1 3.3Å; A77-H86 HydrophobicContact CB-CB 4.33Å; A77-H86 PolarHBondContact N-ND1 3.39Å; A77-H86 VanDerWaalsContact N-ND1 3.12Å; C82-H86 VanDerWaalsContact SG-CE1 3.53Å; V84-H86 PolarHBondContact O-NE2 2.83Å; H86-V91 HydrophobicContact CB-CG1 4.28Å; H86-V91 VanDerWaalsContact CD2-CG1 3.41Å; H86-V91 WeakPolarHBondContact CD2-CG1 3.27Å; H86-V91 VanDerWaalsContact NE2-CG2 3.3Å; H86-V91 WeakPolarHBondContact NE2-CG2 3.18Å; H86-H110 AromaticContact CD2-CE1 3.98Å; H86-H110 AromaticContact CE1-NE2 3.76Å; H86-H110 AromaticContact NE2-CE1 3.16Å; H86-H110 PolarHBondContact NE2-CE1 3.45Å; H86-H110 AromaticContact NE2-NE2 3.07Å; H86-H110 PolarHBondContact NE2-NE2 3.41Å
87G75.5Confident85.5Confident89 Ų8974.9 Ų74.992%0.91845%0.453SS*.THydrogen-bonded Turntrans-65.3-39.3175.700000113.3
88S69.7Low86.4Confident94 Ų9474.1 Ų74.166%0.65745%0.451SS*.THydrogen-bonded Turntrans-104.423.3-17254.20000114.5H90S88-H90 PolarHBondContact O-N 3.17Å; S88-H90 PolarHBondContact OG-O 2.87Å
89G83.3Confident87.4Confident35 Ų3564.2 Ų64.236%0.36142%0.42SS..SBendtrans78.8-25.7177.900000115.2S76 A77S76-G89 CarbonylContact C-O 3.49Å; S76-G89 VanDerWaalsContact CA-O 3.25Å; S76-G89 WeakPolarHBondContact CA-O 3.37Å; A77-G89 PolarHBondContact N-O 3.1Å
90H89.2Confident88.5Confident99 Ų9964.8 Ų64.846%0.45842%0.419SS..EExtended strand (participates in β ladder)trans-150.8158.5171.767.9-71.1000113.3C75 S88C75-H90 CarbonylContact O-C 3.49Å; C75-H90 WeakPolarHBondContact O-CA 3.32Å; C75-H90 VanDerWaalsContact O-CB 3.29Å; C75-H90 WeakPolarHBondContact O-CB 3.4Å; S88-H90 PolarHBondContact O-N 3.17Å; S88-H90 PolarHBondContact OG-O 2.87Å
91V91.1Very high89.5Confident26 Ų2661.6 Ų61.616%0.15839%0.386CS..EExtended strand (participates in β ladder)trans-131.4150.4173.5-63.10000110.4K74 C75 H86 M96K74-V91 VanDerWaalsContact CA-O 3.27Å; K74-V91 WeakPolarHBondContact CA-O 3.33Å; C75-V91 HydrophobicContact CB-CG2 3.87Å; C75-V91 PolarHBondContact N-O 3.48Å; C75-V91 PolarHBondContact O-N 2.6Å; H86-V91 HydrophobicContact CB-CG1 4.28Å; H86-V91 VanDerWaalsContact CD2-CG1 3.41Å; H86-V91 WeakPolarHBondContact CD2-CG1 3.27Å; H86-V91 VanDerWaalsContact NE2-CG2 3.3Å; H86-V91 WeakPolarHBondContact NE2-CG2 3.18Å; V91-M96 HydrophobicContact CG2-CB 4.17Å
92T92.1Very high89.7Confident79 Ų7966 Ų6649%0.48541%0.41SS..EExtended strand (participates in β ladder)trans-138175.9-178.462.90000109.8K74 S95K74-T92 HydrophobicContact CB-CG2 3.8Å; T92-S95 PolarHBondContact O-N 3.27Å
93G92.4Very high89.8Confident22 Ų2267.7 Ų67.723%0.22741%0.414CS..G310 helixtrans61-147.3178.600000111.9P65 S95 M96P65-G93 VanDerWaalsContact CG-C 3.41Å; P65-G93 WeakPolarHBondContact CG-O 3.16Å; G93-S95 PolarHBondContact O-N 3.24Å; G93-M96 WeakPolarHBondContact O-CB 3.28Å; G93-M96 PolarHBondContact O-N 3.33Å; G93-M96 VanDerWaalsContact O-N 3.12Å
94L92.1Very high90Very high109 Ų10962.4 Ų62.457%0.57139%0.386SS*.G310 helixtrans-63.3-25.2-180-65.7177000113.1M96 V97 W107L94-M96 PolarHBondContact O-N 2.93Å; L94-V97 HydrophobicContact CD2-CG2 4.44Å; L94-V97 WeakPolarHBondContact O-CB 3.36Å; L94-V97 PolarHBondContact O-N 3.06Å; L94-V97 VanDerWaalsContact O-N 3.11Å; L94-W107 HydrophobicContact CD2-CH2 4.46Å; L94-W107 HydrophobicContact CD2-CZ2 4.24Å
95S91.3Very high90.2Very high86 Ų8660.4 Ų60.460%0.60137%0.373SS*.G310 helixtrans-66.7-15.2176.4-52.80000113.7T92 G93 H110T92-S95 PolarHBondContact O-N 3.27Å; G93-S95 PolarHBondContact O-N 3.24Å; S95-H110 PolarHBondContact O-CE1 2.78Å
96M92.3Very high90.7Very high0 Ų050.7 Ų50.70%033%0.331CS..G310 helixtrans-88.4-23.9174.5176.2-86.8-77.100112.9P65 K72 C75 V91 G93 L94 C109 H110P65-M96 HydrophobicContact CB-CE 4.1Å; P65-M96 HydrophobicContact CG-CE 4.08Å; P65-M96 VanDerWaalsContact O-CE 3.31Å; P65-M96 WeakPolarHBondContact O-CE 3.32Å; K72-M96 WeakPolarHBondContact O-CE 3.43Å; C75-M96 HydrophobicContact CB-CG 4.06Å; C75-M96 VanDerWaalsContact SG-CG 3.52Å; V91-M96 HydrophobicContact CG2-CB 4.17Å; G93-M96 WeakPolarHBondContact O-CB 3.28Å; G93-M96 PolarHBondContact O-N 3.33Å; G93-M96 VanDerWaalsContact O-N 3.12Å; L94-M96 PolarHBondContact O-N 2.93Å; M96-C109 HydrophobicContact CG-CB 4.07Å; M96-C109 VanDerWaalsContact O-CA 3.3Å; M96-C109 WeakPolarHBondContact O-CA 3.35Å; M96-C109 HydrophobicContact SD-CB 3.2Å; M96-C109 WeakPolarHBondContact SD-CB 3.26Å; M96-H110 PolarHBondContact O-N 3.23Å
97V94.7Very high91.3Very high30 Ų3050.6 Ų50.618%0.18233%0.329CS..EExtended strand (participates in β ladder)trans-72.1132.9-174.1174.90000110.3P65 L94 W107P65-V97 HydrophobicContact CB-CG2 3.77Å; P65-V97 HydrophobicContact CG-CG2 3.97Å; L94-V97 HydrophobicContact CD2-CG2 4.44Å; L94-V97 WeakPolarHBondContact O-CB 3.36Å; L94-V97 PolarHBondContact O-N 3.06Å; L94-V97 VanDerWaalsContact O-N 3.11Å; V97-W107 HydrophobicContact CB-CE3 4.27Å; V97-W107 HydrophobicContact CG1-CD2 4.02Å; V97-W107 HydrophobicContact CG1-CE3 3.24Å; V97-W107 HydrophobicContact CG1-CZ3 3.62Å; V97-W107 HydrophobicContact CG2-CB 4.29Å; V97-W107 HydrophobicContact CG2-CD2 3.95Å; V97-W107 HydrophobicContact CG2-CE3 4.02Å; V97-W107 HydrophobicContact CG2-CG 4.11Å
98G95.3Very high92.3Very high39 Ų3946.7 Ų46.740%0.40229%0.287SS..EExtended strand (participates in β ladder)trans-109.5-31.4173.200000113.8I108G98-I108 PolarHBondContact N-O 3.37Å
99A96.8Very high93.6Very high35 Ų3542.3 Ų42.329%0.28926%0.257SS..EExtended strand (participates in β ladder)trans-160.4170.8-179.500000112.1I108 L115A99-I108 HydrophobicContact CB-CB 4.4Å; A99-I108 HydrophobicContact CB-CD1 4.33Å; A99-I108 PolarHBondContact N-O 3.07Å; A99-I108 PolarHBondContact O-N 3.1Å; A99-L115 HydrophobicContact CB-CD2 3.52Å
100I96.8Very high94.1Very high61 Ų6140.8 Ų40.831%0.31324%0.24SC..EExtended strand (participates in β ladder)trans-107.1138.4163.1-58.8176.1000107.3A53 F54 W107A53-I100 HydrophobicContact CB-CD1 4.11Å; A53-I100 HydrophobicContact CB-CG1 4.22Å; A53-I100 HydrophobicContact CB-CG2 4.28Å; F54-I100 HydrophobicContact CE2-CD1 3.66Å; F54-I100 HydrophobicContact CZ-CD1 3.67Å; I100-W107 HydrophobicContact CD1-CE3 4.17Å; I100-W107 HydrophobicContact CD1-CH2 3.89Å; I100-W107 HydrophobicContact CD1-CZ3 3.47Å; I100-W107 VanDerWaalsContact CD1-CZ3 3.47Å; I100-W107 HydrophobicContact CG1-CE3 3.5Å; I100-W107 VanDerWaalsContact CG1-CE3 3.5Å; I100-W107 HydrophobicContact CG1-CH2 4.14Å; I100-W107 HydrophobicContact CG1-CZ3 3.23Å
101C96.5Very high94.3Very high2 Ų236.1 Ų36.11%0.01422%0.219CC..  trans-81.6119.9172.7-175.80000110.8F103 C104 D105 A106 I108 H118C101-F103 PolarHBondContact O-N 3.28Å; C101-C104 WeakPolarHBondContact CB-SG 3.01Å; C101-C104 PolarHBondContact O-N 3.08Å; C101-D105 VanDerWaalsContact O-CA 3.24Å; C101-D105 WeakPolarHBondContact O-CA 3.37Å; C101-D105 PolarHBondContact O-N 3.42Å; C101-A106 PolarHBondContact N-O 3.46Å; C101-I108 HydrophobicContact CB-CD1 3.89Å; C101-I108 HydrophobicContact CB-CG1 4.18Å; C101-H118 PolarHBondContact SG-CD2 3.39Å; C101-H118 PolarHBondContact SG-NE2 3.39Å
102D93.2Very high94.4Very high139 Ų13940.4 Ų40.474%0.74324%0.237SC*.THydrogen-bonded Turntrans-62.2-9.9176.5-60.6-18.8000114.6
103F93.5Very high94.5Very high60 Ų6043.2 Ų43.226%0.26324%0.243SC..THydrogen-bonded Turntrans-97.2-40.9-178.3-63.5-55.9000113.7C101 A119 C122 R125 L136C101-F103 PolarHBondContact O-N 3.28Å; F103-A119 HydrophobicContact CE2-CB 4.18Å; F103-C122 HydrophobicContact CB-CB 4.16Å; F103-C122 HydrophobicContact CD2-CB 4.28Å; F103-R125 HydrophobicContact CB-CB 4.25Å; F103-R125 HydrophobicContact CD1-CB 4.04Å; F103-R125 HydrophobicContact CD1-CG 3.66Å; F103-R125 HydrophobicContact CE1-CG 3.99Å; F103-R125 HydrophobicContact CG-CB 3.97Å; F103-R125 HydrophobicContact CG-CG 4.03Å; F103-L136 VanDerWaalsContact O-CD1 3.23Å; F103-L136 WeakPolarHBondContact O-CD1 3.42Å
104C94.3Very high94.7Very high1 Ų142.4 Ų42.41%0.00723%0.233CC..THydrogen-bonded Turntrans-113-2.2-177.763.70000113.2C101 A106 H118 L124C101-C104 WeakPolarHBondContact CB-SG 3.01Å; C101-C104 PolarHBondContact O-N 3.08Å; C104-A106 PolarHBondContact O-N 3.31Å; C104-H118 PolarHBondContact SG-NE2 3.02Å; C104-L124 HydrophobicContact CB-CB 3.95Å; C104-L124 HydrophobicContact CB-CD1 3.76Å; C104-L124 HydrophobicContact CB-CG 4.46Å
105D94.1Very high94.8Very high36 Ų3639.6 Ų39.619%0.19322%0.219CC..  trans52.631.4-175.8-56.8-40.7000113.1R52 A53 C101R52-D105 CarbonylContact C-O 3.56Å; R52-D105 WeakPolarHBondContact CA-O 3.35Å; R52-D105 IonicContact CZ-OD2 3.65Å; R52-D105 IonicContact NE-OD2 3.42Å; R52-D105 IonicContact NH2-OD2 2.65Å; R52-D105 PolarHBondContact NH2-OD2 3.27Å; A53-D105 VanDerWaalsContact CB-O 3.31Å; A53-D105 WeakPolarHBondContact CB-O 3.37Å; A53-D105 PolarHBondContact N-O 2.95Å; C101-D105 VanDerWaalsContact O-CA 3.24Å; C101-D105 WeakPolarHBondContact O-CA 3.37Å; C101-D105 PolarHBondContact O-N 3.42Å
106A95.6Very high94.9Very high0 Ų039.4 Ų39.40%022%0.217CC..  trans-112.7156.8-177.700000112.1N51 C68 C101 C104N51-A106 WeakPolarHBondContact O-CB 3.15Å; C68-A106 HydrophobicContact CB-CB 3.52Å; C101-A106 PolarHBondContact N-O 3.46Å; C104-A106 PolarHBondContact O-N 3.31Å
107W97.2Very high94.9Very high20 Ų2040.5 Ų40.58%0.07622%0.224CC..EExtended strand (participates in β ladder)trans-66.2134.5179.6-63.8122.2000112.1A53 I61 Q62 P65 C67 C68 L94 V97 I100A53-W107 HydrophobicContact CB-CD2 3.63Å; A53-W107 VanDerWaalsContact CB-CE2 3.47Å; A53-W107 HydrophobicContact CB-CE3 3.96Å; A53-W107 HydrophobicContact CB-CG 4.16Å; A53-W107 HydrophobicContact CB-CH2 4.03Å; A53-W107 HydrophobicContact CB-CZ2 3.68Å; A53-W107 HydrophobicContact CB-CZ3 4.17Å; I61-W107 HydrophobicContact CG2-CZ2 3.87Å; Q62-W107 PolarHBondContact O-NE1 3.03Å; P65-W107 HydrophobicContact CB-CB 4.18Å; P65-W107 HydrophobicContact CB-CG 3.79Å; C67-W107 CarbonylContact C-O 3.54Å; C67-W107 VanDerWaalsContact CA-O 3.31Å; C67-W107 WeakPolarHBondContact CA-O 3.4Å; C68-W107 PolarHBondContact N-O 3.19Å; C68-W107 PolarHBondContact SG-O 2.67Å; L94-W107 HydrophobicContact CD2-CH2 4.46Å; L94-W107 HydrophobicContact CD2-CZ2 4.24Å; V97-W107 HydrophobicContact CB-CE3 4.27Å; V97-W107 HydrophobicContact CG1-CD2 4.02Å; V97-W107 HydrophobicContact CG1-CE3 3.24Å; V97-W107 HydrophobicContact CG1-CZ3 3.62Å; V97-W107 HydrophobicContact CG2-CB 4.29Å; V97-W107 HydrophobicContact CG2-CD2 3.95Å; V97-W107 HydrophobicContact CG2-CE3 4.02Å; V97-W107 HydrophobicContact CG2-CG 4.11Å; I100-W107 HydrophobicContact CD1-CE3 4.17Å; I100-W107 HydrophobicContact CD1-CH2 3.89Å; I100-W107 HydrophobicContact CD1-CZ3 3.47Å; I100-W107 VanDerWaalsContact CD1-CZ3 3.47Å; I100-W107 HydrophobicContact CG1-CE3 3.5Å; I100-W107 VanDerWaalsContact CG1-CE3 3.5Å; I100-W107 HydrophobicContact CG1-CH2 4.14Å; I100-W107 HydrophobicContact CG1-CZ3 3.23Å
108I97.2Very high94.9Very high7 Ų739.1 Ų39.14%0.03622%0.215CC..EExtended strand (participates in β ladder)trans-108.3131.5166.8-51.4168.9000107G98 A99 C101 C114 L115 H118G98-I108 PolarHBondContact N-O 3.37Å; A99-I108 HydrophobicContact CB-CB 4.4Å; A99-I108 HydrophobicContact CB-CD1 4.33Å; A99-I108 PolarHBondContact N-O 3.07Å; A99-I108 PolarHBondContact O-N 3.1Å; C101-I108 HydrophobicContact CB-CD1 3.89Å; C101-I108 HydrophobicContact CB-CG1 4.18Å; I108-C114 HydrophobicContact CG2-CB 3.77Å; I108-L115 HydrophobicContact CB-CD2 4.21Å; I108-L115 HydrophobicContact CG2-CD2 3.89Å; I108-L115 HydrophobicContact CG2-CG 4.35Å; I108-H118 HydrophobicContact CD1-CB 4.11Å; I108-H118 HydrophobicContact CG1-CB 4.46Å; I108-H118 HydrophobicContact CG2-CB 4.49Å
109C96Very high94.8Very high2 Ų239.1 Ų39.11%0.01421%0.212CC..EExtended strand (participates in β ladder)trans-69.4159.517473.50000110.8C67 M96 G111 C114 L115C67-C109 HydrophobicContact CB-CB 3.91Å; C67-C109 PolarHBondContact SG-N 3.08Å; M96-C109 HydrophobicContact CG-CB 4.07Å; M96-C109 VanDerWaalsContact O-CA 3.3Å; M96-C109 WeakPolarHBondContact O-CA 3.35Å; M96-C109 HydrophobicContact SD-CB 3.2Å; M96-C109 WeakPolarHBondContact SD-CB 3.26Å; C109-G111 PolarHBondContact O-N 2.95Å; C109-G111 PolarHBondContact SG-N 3.43Å; C109-C114 PolarHBondContact SG-SG 3.31Å; C109-L115 WeakPolarHBondContact O-CG 3.5Å
110H94.2Very high94.5Very high4 Ų440.6 Ų40.62%0.01922%0.219CC..SBendtrans-72.914.5176.659.9-165.9000115.6C75 L83 V84 H86 S95 M96 E112 L115C75-H110 WeakPolarHBondContact CB-NE2 3.27Å; C75-H110 VanDerWaalsContact SG-CD2 3.54Å; C75-H110 PolarHBondContact SG-NE2 3.05Å; L83-H110 PolarHBondContact N-O 3.37Å; V84-H110 WeakPolarHBondContact CB-ND1 3.16Å; V84-H110 HydrophobicContact CG2-CB 4.14Å; V84-H110 VanDerWaalsContact CG2-ND1 3.32Å; V84-H110 WeakPolarHBondContact CG2-ND1 3.27Å; H86-H110 AromaticContact CD2-CE1 3.98Å; H86-H110 AromaticContact CE1-NE2 3.76Å; H86-H110 AromaticContact NE2-CE1 3.16Å; H86-H110 PolarHBondContact NE2-CE1 3.45Å; H86-H110 AromaticContact NE2-NE2 3.07Å; H86-H110 PolarHBondContact NE2-NE2 3.41Å; S95-H110 PolarHBondContact O-CE1 2.78Å; M96-H110 PolarHBondContact O-N 3.23Å; H110-E112 PolarHBondContact O-N 3.42Å; H110-L115 HydrophobicContact CB-CD1 4.41Å
111G93.7Very high94.3Very high0 Ų041.1 Ų41.10%022%0.22CC..BIsolated β-bridgetrans-65.7126.3170.700000109.1D81 C109 K113 C114 L115D81-G111 CarbonylContact O-C 3.55Å; D81-G111 WeakPolarHBondContact O-CA 3.31Å; C109-G111 PolarHBondContact O-N 2.95Å; C109-G111 PolarHBondContact SG-N 3.43Å; G111-K113 PolarHBondContact O-N 3.31Å; G111-C114 WeakPolarHBondContact O-CA 3.48Å; G111-C114 WeakPolarHBondContact O-CB 3.49Å; G111-C114 PolarHBondContact O-N 3.16Å; G111-L115 PolarHBondContact O-N 3.17Å
112E93.8Very high94.1Very high117 Ų11741.3 Ų41.355%0.54722%0.222SC..Hα-helixtrans-50.4-45.3-178.3-177.2-179.4-178.700111D81 L83 H110 C114 S116D81-E112 VanDerWaalsContact O-CB 3.31Å; D81-E112 WeakPolarHBondContact O-CB 3.47Å; D81-E112 PolarHBondContact O-N 3.22Å; L83-E112 HydrophobicContact CD2-CB 3.79Å; L83-E112 HydrophobicContact CD2-CG 4.02Å; L83-E112 HydrophobicContact CG-CB 4.15Å; H110-E112 PolarHBondContact O-N 3.42Å; E112-C114 PolarHBondContact O-N 3.49Å; E112-S116 WeakPolarHBondContact O-CB 3.3Å; E112-S116 PolarHBondContact O-N 2.83Å; E112-S116 PolarHBondContact O-OG 2.75Å
113K93.8Very high94.1Very high138 Ų13835.4 Ų35.460%0.619%0.191SC*.Hα-helixtrans-57.9-48.8175.4-178.1179.8176.2-178.70111.6G111 S116 V117G111-K113 PolarHBondContact O-N 3.31Å; K113-S116 PolarHBondContact O-OG 2.64Å; K113-V117 WeakPolarHBondContact O-CG2 3.4Å; K113-V117 PolarHBondContact O-N 3.02Å
114C95.6Very high94Very high4 Ų432.6 Ų32.63%0.02718%0.179CC..Hα-helixtrans-65.3-47.2-176.2-59.10000111.4H69 I108 C109 G111 E112 H118H69-C114 HydrophobicContact CB-CB 4.04Å; H69-C114 PolarHBondContact CD2-SG 3.48Å; I108-C114 HydrophobicContact CG2-CB 3.77Å; C109-C114 PolarHBondContact SG-SG 3.31Å; G111-C114 WeakPolarHBondContact O-CA 3.48Å; G111-C114 WeakPolarHBondContact O-CB 3.49Å; G111-C114 PolarHBondContact O-N 3.16Å; E112-C114 PolarHBondContact O-N 3.49Å; C114-H118 WeakPolarHBondContact O-CB 3.44Å; C114-H118 PolarHBondContact O-N 3.25Å
115L95.1Very high93.8Very high51 Ų5136.1 Ų36.127%0.26719%0.192SC..Hα-helixtrans-65.1-41.5179.4-74.3174.7000112.6L83 A99 I108 C109 H110 G111 V117L83-L115 HydrophobicContact CD1-CD1 3.54Å; L83-L115 HydrophobicContact CG-CD1 4.43Å; A99-L115 HydrophobicContact CB-CD2 3.52Å; I108-L115 HydrophobicContact CB-CD2 4.21Å; I108-L115 HydrophobicContact CG2-CD2 3.89Å; I108-L115 HydrophobicContact CG2-CG 4.35Å; C109-L115 WeakPolarHBondContact O-CG 3.5Å; H110-L115 HydrophobicContact CB-CD1 4.41Å; G111-L115 PolarHBondContact O-N 3.17Å; L115-V117 PolarHBondContact O-N 3.15Å
116S93.5Very high93.5Very high81 Ų8139.6 Ų39.657%0.56621%0.21SC*.Hα-helixtrans-73.6-24.4-17459.50000113.9E112 K113E112-S116 WeakPolarHBondContact O-CB 3.3Å; E112-S116 PolarHBondContact O-N 2.83Å; E112-S116 PolarHBondContact O-OG 2.75Å; K113-S116 PolarHBondContact O-OG 2.64Å
117V93Very high93.4Very high24 Ų2439.9 Ų39.915%0.14521%0.213CC..Hα-helixtrans-118.1-30.5-172.2-47.90000114.8H69 K113 L115 A119 C120 E121H69-V117 WeakPolarHBondContact CE1-CG2 3.13Å; K113-V117 WeakPolarHBondContact O-CG2 3.4Å; K113-V117 PolarHBondContact O-N 3.02Å; L115-V117 PolarHBondContact O-N 3.15Å; V117-A119 PolarHBondContact O-N 3.1Å; V117-C120 PolarHBondContact O-N 3.03Å; V117-E121 HydrophobicContact CB-CG 4.5Å; V117-E121 PolarHBondContact O-N 3.45Å
118H94.7Very high93.2Very high1 Ų142.5 Ų42.51%0.00523%0.231CC..Hα-helixtrans-58.2-45.6-166.9176.977.5000112.6C68 H69 C101 C104 I108 C114 C120 E121 C122C68-H118 PolarHBondContact O-CE1 2.96Å; C68-H118 PolarHBondContact SG-CE1 2.63Å; C68-H118 PolarHBondContact SG-NE2 2.98Å; H69-H118 HydrophobicContact CB-CB 3.96Å; C101-H118 PolarHBondContact SG-CD2 3.39Å; C101-H118 PolarHBondContact SG-NE2 3.39Å; C104-H118 PolarHBondContact SG-NE2 3.02Å; I108-H118 HydrophobicContact CD1-CB 4.11Å; I108-H118 HydrophobicContact CG1-CB 4.46Å; I108-H118 HydrophobicContact CG2-CB 4.49Å; C114-H118 WeakPolarHBondContact O-CB 3.44Å; C114-H118 PolarHBondContact O-N 3.25Å; H118-C120 VanDerWaalsContact C-N 3.3Å; H118-C120 PolarHBondContact O-N 3.19Å; H118-E121 CarbonylContact O-C 3.53Å; H118-E121 PolarHBondContact O-N 3.33Å; H118-E121 VanDerWaalsContact O-N 3.1Å; H118-C122 WeakPolarHBondContact O-CA 3.38Å; H118-C122 WeakPolarHBondContact O-CB 3.16Å; H118-C122 PolarHBondContact O-N 3.01Å
119A92.2Very high93.2Very high39 Ų3942.2 Ų42.232%0.32223%0.229SC..Hα-helixtrans-53.5-51.3179.400000110.3F103 V117 E121 R125F103-A119 HydrophobicContact CE2-CB 4.18Å; V117-A119 PolarHBondContact O-N 3.1Å; A119-E121 VanDerWaalsContact C-N 3.31Å; A119-E121 PolarHBondContact O-N 2.84Å; A119-R125 VanDerWaalsContact C-NH2 3.29Å; A119-R125 PolarHBondContact O-NH2 2.91Å
120C90.8Very high93.2Very high66 Ų6644.8 Ų44.845%0.44625%0.245SC..Hα-helixtrans-63.7-32.6179.6-67.40000114.1L22 V117 H118L22-C120 HydrophobicContact CD1-CB 3.99Å; V117-C120 PolarHBondContact O-N 3.03Å; H118-C120 VanDerWaalsContact C-N 3.3Å; H118-C120 PolarHBondContact O-N 3.19Å
121E91.5Very high93.3Very high71 Ų7149.5 Ų49.533%0.33227%0.267SS..Hα-helixtrans-102.81.3-173.3-63-179.6-177.500113.5L22 V117 H118 A119 P123L22-E121 HydrophobicContact CD1-CG 4.16Å; L22-E121 HydrophobicContact CD2-CG 3.91Å; V117-E121 HydrophobicContact CB-CG 4.5Å; V117-E121 PolarHBondContact O-N 3.45Å; H118-E121 CarbonylContact O-C 3.53Å; H118-E121 PolarHBondContact O-N 3.33Å; H118-E121 VanDerWaalsContact O-N 3.1Å; A119-E121 VanDerWaalsContact C-N 3.31Å; A119-E121 PolarHBondContact O-N 2.84Å; E121-P123 WeakPolarHBondContact O-CD 3.5Å
122C93.4Very high93.4Very high7 Ų751.6 Ų51.65%0.04728%0.281CS..  trans-57.3115.3-174-177.80000110F103 H118 L124 R125F103-C122 HydrophobicContact CB-CB 4.16Å; F103-C122 HydrophobicContact CD2-CB 4.28Å; H118-C122 WeakPolarHBondContact O-CA 3.38Å; H118-C122 WeakPolarHBondContact O-CB 3.16Å; H118-C122 PolarHBondContact O-N 3.01Å; C122-L124 PolarHBondContact O-N 3.44Å; C122-R125 HydrophobicContact CB-CB 4.5Å; C122-R125 WeakPolarHBondContact O-CB 3.47Å; C122-R125 PolarHBondContact O-N 3.45Å; C122-R125 VanDerWaalsContact O-N 3.15Å
123P91.9Very high93.5Very high15 Ų1553.8 Ų53.810%0.09729%0.291CS..THydrogen-bonded Turntrans-67.4-10.6-176.927.1-34.9000112.9I29 L31 H34 E121I29-P123 HydrophobicContact CB-CB 4.33Å; I29-P123 HydrophobicContact CD1-CB 3.97Å; I29-P123 HydrophobicContact CG2-CB 4.06Å; I29-P123 HydrophobicContact CG2-CG 4.35Å; L31-P123 HydrophobicContact CD1-CB 4.07Å; L31-P123 HydrophobicContact CD1-CG 4.15Å; H34-P123 HydrophobicContact CB-CG 4.48Å; H34-P123 WeakPolarHBondContact ND1-CG 3.41Å; E121-P123 WeakPolarHBondContact O-CD 3.5Å
124L92.8Very high93.6Very high1 Ų151.1 Ų51.11%0.00528%0.277CS..THydrogen-bonded Turntrans-99.1-8.2-176.9-75.5-170.1000113.2L31 S36 C104 C122 D126 A127 L136 V143L31-L124 HydrophobicContact CD1-CD2 3.77Å; L31-L124 HydrophobicContact CD1-CG 4.29Å; L31-L124 HydrophobicContact CD2-CD2 4.35Å; S36-L124 WeakPolarHBondContact O-CD1 3.23Å; C104-L124 HydrophobicContact CB-CB 3.95Å; C104-L124 HydrophobicContact CB-CD1 3.76Å; C104-L124 HydrophobicContact CB-CG 4.46Å; C122-L124 PolarHBondContact O-N 3.44Å; L124-D126 VanDerWaalsContact C-N 3.31Å; L124-D126 PolarHBondContact O-N 3.45Å; L124-D126 VanDerWaalsContact O-N 3.1Å; L124-A127 HydrophobicContact CD2-CB 4.01Å; L124-A127 WeakPolarHBondContact O-CB 3.37Å; L124-A127 PolarHBondContact O-N 3.21Å; L124-L136 HydrophobicContact CB-CD1 3.59Å; L124-L136 HydrophobicContact CD1-CD1 4.41Å; L124-L136 HydrophobicContact CD1-CD2 4.48Å; L124-L136 HydrophobicContact CD2-CD1 4.42Å; L124-L136 HydrophobicContact CD2-CD2 4.15Å; L124-L136 HydrophobicContact CG-CD1 4.34Å; L124-L136 WeakPolarHBondContact O-CD1 3.24Å; L124-V143 HydrophobicContact CD2-CB 3.92Å; L124-V143 HydrophobicContact CD2-CG1 4.15Å; L124-V143 HydrophobicContact CD2-CG2 3.77Å
125R90.5Very high93.4Very high74 Ų7452.1 Ų52.128%0.27929%0.288SS..THydrogen-bonded Turntrans-43.2-48.4-177.7173.6-174.6-75.3-81.61.4116.1F103 A119 C122F103-R125 HydrophobicContact CB-CB 4.25Å; F103-R125 HydrophobicContact CD1-CB 4.04Å; F103-R125 HydrophobicContact CD1-CG 3.66Å; F103-R125 HydrophobicContact CE1-CG 3.99Å; F103-R125 HydrophobicContact CG-CB 3.97Å; F103-R125 HydrophobicContact CG-CG 4.03Å; A119-R125 VanDerWaalsContact C-NH2 3.29Å; A119-R125 PolarHBondContact O-NH2 2.91Å; C122-R125 HydrophobicContact CB-CB 4.5Å; C122-R125 WeakPolarHBondContact O-CB 3.47Å; C122-R125 PolarHBondContact O-N 3.45Å; C122-R125 VanDerWaalsContact O-N 3.15Å
126D87.7Confident93.1Very high109 Ų10950.2 Ų50.258%0.58328%0.279SS*.THydrogen-bonded Turntrans-116.324.3-175.6-56.8-51.4000110.4L124 V128L124-D126 VanDerWaalsContact C-N 3.31Å; L124-D126 PolarHBondContact O-N 3.45Å; L124-D126 VanDerWaalsContact O-N 3.1Å; D126-V128 PolarHBondContact O-N 2.72Å
127A91.8Very high92.8Very high6 Ų650.6 Ų50.65%0.0528%0.281CS..  trans-75.8113.6-176.300000110.8L124 L136 V143 K152L124-A127 HydrophobicContact CD2-CB 4.01Å; L124-A127 WeakPolarHBondContact O-CB 3.37Å; L124-A127 PolarHBondContact O-N 3.21Å; A127-L136 HydrophobicContact CB-CD1 4.11Å; A127-L136 HydrophobicContact CB-CD2 4.12Å; A127-L136 HydrophobicContact CB-CG 4.15Å; A127-V143 HydrophobicContact CB-CG1 4.41Å; A127-K152 HydrophobicContact CB-CB 4.49Å; A127-K152 HydrophobicContact CB-CG 4.2Å
128V94.6Very high92.7Very high75 Ų7552 Ų5246%0.45529%0.292SS..BIsolated β-bridgetrans-127.9133.6173.5178.50000107.1D126 V130 E133D126-V128 PolarHBondContact O-N 2.72Å; V128-V130 PolarHBondContact O-N 3.48Å; V128-E133 WeakPolarHBondContact CG1-O 3.32Å
129C96.2Very high92.5Very high2 Ų252.2 Ų52.21%0.01429%0.293CS..  trans-65.8127.3173.8-170.90000109.5E131 C132 E133 R134 K152 C154 D157C129-E131 VanDerWaalsContact C-N 3.25Å; C129-E131 PolarHBondContact O-N 2.91Å; C129-C132 WeakPolarHBondContact CB-SG 3.22Å; C129-E133 WeakPolarHBondContact O-CA 3.5Å; C129-E133 PolarHBondContact O-N 2.93Å; C129-R134 PolarHBondContact N-O 3.41Å; C129-K152 WeakPolarHBondContact CA-O 3.45Å; C129-C154 HydrophobicContact CB-CB 4.24Å; C129-C154 PolarHBondContact SG-N 3.1Å; C129-D157 PolarHBondContact SG-OD2 3.07Å
130V95.5Very high92.4Very high55 Ų5550.6 Ų50.633%0.33328%0.28SS..THydrogen-bonded Turntrans-69.9-21.9179.6670000113.4V128 H151 K152 L153V128-V130 PolarHBondContact O-N 3.48Å; V130-H151 HydrophobicContact CB-CB 3.89Å; V130-H151 HydrophobicContact CG1-CB 3.71Å; V130-H151 HydrophobicContact CG2-CB 4.32Å; V130-K152 PolarHBondContact N-O 3Å; V130-L153 HydrophobicContact CG1-CD2 3.67Å
131E96.2Very high92.6Very high104 Ų10448 Ų4849%0.48626%0.264SS..THydrogen-bonded Turntrans-87-56.2-179.3-65-55.1134.900112.4C129 L153 D157 H161C129-E131 VanDerWaalsContact C-N 3.25Å; C129-E131 PolarHBondContact O-N 2.91Å; E131-L153 HydrophobicContact CG-CD2 3.98Å; E131-D157 HydrophobicContact CB-CB 3.95Å; E131-D157 HydrophobicContact CG-CB 4.11Å; E131-H161 HydrophobicContact CG-CB 4.07Å; E131-H161 IonicContact OE1-CE1 2.65Å; E131-H161 PolarHBondContact OE1-CE1 3.34Å; E131-H161 IonicContact OE1-CG 3.97Å; E131-H161 IonicContact OE1-ND1 3.87Å; E131-H161 PolarHBondContact OE1-ND1 2.62Å
132C96.4Very high92.8Very high43 Ų4346.7 Ų46.729%0.29126%0.256SS..THydrogen-bonded Turntrans-95.20.3-177.266.20000114.7C129 R134 D157C129-C132 WeakPolarHBondContact CB-SG 3.22Å; C132-R134 HydrophobicContact CB-CG 4.38Å; C132-R134 PolarHBondContact O-N 3.21Å; C132-R134 PolarHBondContact SG-NE 3.21Å; C132-D157 PolarHBondContact SG-OD2 2.73Å
133E96.5Very high92.8Very high164 Ų16446.5 Ų46.577%0.76626%0.255SS*.  trans57.56.8-179.1-56.5-172.7166.300115.6V128 C129V128-E133 WeakPolarHBondContact CG1-O 3.32Å; C129-E133 WeakPolarHBondContact O-CA 3.5Å; C129-E133 PolarHBondContact O-N 2.93Å
134R94.5Very high93Very high81 Ų8147.1 Ų47.131%0.30626%0.256SS..  trans-71.9133.8178.5-68.4-171.5-65.5166.1-4.6111C129 C132 S138 F139 D156C129-R134 PolarHBondContact N-O 3.41Å; C132-R134 HydrophobicContact CB-CG 4.38Å; C132-R134 PolarHBondContact O-N 3.21Å; C132-R134 PolarHBondContact SG-NE 3.21Å; R134-S138 PolarHBondContact NH1-O 3.15Å; R134-F139 HydrophobicContact CB-CD1 4.09Å; R134-D156 IonicContact NH2-OD2 2.99Å; R134-D156 PolarHBondContact NH2-OD2 2.86Å
135G92.3Very high93Very high25 Ų2549 Ų4926%0.25827%0.269SS..BIsolated β-bridgetrans-82.2173.4167.100000112.5S137 S138 F139G135-S137 PolarHBondContact O-N 2.85Å; G135-S138 WeakPolarHBondContact O-CB 3.46Å; G135-S138 PolarHBondContact O-N 2.82Å; G135-F139 VanDerWaalsContact O-CD1 3.22Å; G135-F139 WeakPolarHBondContact O-CD1 3.35Å; G135-F139 WeakPolarHBondContact O-CE1 3.47Å
136L89.9Confident93.2Very high12 Ų1245.6 Ų45.66%0.06326%0.257CS..G310 helixtrans-60.7-29-173.6-66.4169.5000115.3F103 L124 A127 S138 F139 V143F103-L136 VanDerWaalsContact O-CD1 3.23Å; F103-L136 WeakPolarHBondContact O-CD1 3.42Å; L124-L136 HydrophobicContact CB-CD1 3.59Å; L124-L136 HydrophobicContact CD1-CD1 4.41Å; L124-L136 HydrophobicContact CD1-CD2 4.48Å; L124-L136 HydrophobicContact CD2-CD1 4.42Å; L124-L136 HydrophobicContact CD2-CD2 4.15Å; L124-L136 HydrophobicContact CG-CD1 4.34Å; L124-L136 WeakPolarHBondContact O-CD1 3.24Å; A127-L136 HydrophobicContact CB-CD1 4.11Å; A127-L136 HydrophobicContact CB-CD2 4.12Å; A127-L136 HydrophobicContact CB-CG 4.15Å; L136-S138 PolarHBondContact O-N 2.87Å; L136-F139 HydrophobicContact CD2-CE1 4.41Å; L136-F139 HydrophobicContact CD2-CE2 4.11Å; L136-F139 HydrophobicContact CD2-CZ 3.63Å; L136-V143 HydrophobicContact CD2-CG2 3.54Å
137S86.8Confident93.4Very high89 Ų8944.3 Ų44.362%0.62226%0.261SS*.G310 helixtrans-71.1-9.2176.8-47.90000112.7G135G135-S137 PolarHBondContact O-N 2.85Å
138S90.5Very high93.4Very high54 Ų5447.8 Ų47.838%0.37827%0.274SS..G310 helixtrans-113.27.1-173-530000114Y56 R134 G135 L136Y56-S138 VanDerWaalsContact OH-C 3.24Å; Y56-S138 PolarHBondContact OH-O 3.17Å; R134-S138 PolarHBondContact NH1-O 3.15Å; G135-S138 WeakPolarHBondContact O-CB 3.46Å; G135-S138 PolarHBondContact O-N 2.82Å; L136-S138 PolarHBondContact O-N 2.87Å
139F91Very high93.4Very high5 Ų544.3 Ų44.32%0.02225%0.252CS..  trans-152.1145.8170.563.1-95.4000112.5K50 R134 G135 L136 G141 V143 C154K50-F139 PolarHBondContact NZ-O 3.34Å; R134-F139 HydrophobicContact CB-CD1 4.09Å; G135-F139 VanDerWaalsContact O-CD1 3.22Å; G135-F139 WeakPolarHBondContact O-CD1 3.35Å; G135-F139 WeakPolarHBondContact O-CE1 3.47Å; L136-F139 HydrophobicContact CD2-CE1 4.41Å; L136-F139 HydrophobicContact CD2-CE2 4.11Å; L136-F139 HydrophobicContact CD2-CZ 3.63Å; F139-G141 WeakPolarHBondContact CD2-O 3.43Å; F139-G141 WeakPolarHBondContact CE2-O 3.29Å; F139-V143 HydrophobicContact CE2-CG2 3.69Å; F139-V143 HydrophobicContact CZ-CG2 3.81Å; F139-C154 HydrophobicContact CD1-CB 4.16Å; F139-C154 HydrophobicContact CD2-CB 3.99Å; F139-C154 HydrophobicContact CE1-CB 4.14Å; F139-C154 HydrophobicContact CE2-CB 3.98Å; F139-C154 HydrophobicContact CG-CB 4.09Å; F139-C154 HydrophobicContact CZ-CB 4.04Å
140G89.4Confident93.2Very high4 Ų445.1 Ų45.14%0.04126%0.262CS..  trans-84.6-33.5179.400000114.1Q49 K50 Y56Q49-G140 WeakPolarHBondContact CA-O 3.49Å; Q49-G140 WeakPolarHBondContact CB-O 3.23Å; K50-G140 WeakPolarHBondContact CG-O 3.44Å; K50-G140 PolarHBondContact N-O 3.16Å; K50-G140 PolarHBondContact NZ-O 2.75Å; Y56-G140 VanDerWaalsContact CG-CA 3.45Å
141G94.3Very high93.1Very high12 Ų1245.2 Ų45.212%0.12426%0.258CS..SBendtrans-60.9170.9-174.400000115.2K50 F139 E155K50-G141 WeakPolarHBondContact CD-O 3.49Å; K50-G141 PolarHBondContact NZ-O 3.28Å; F139-G141 WeakPolarHBondContact CD2-O 3.43Å; F139-G141 WeakPolarHBondContact CE2-O 3.29Å; G141-E155 WeakPolarHBondContact CA-OE2 3.33Å
142R95.5Very high93Very high44 Ų4441.6 Ų41.617%0.16624%0.241CC..  trans-66.2163.9175.1-61.8179.272.9-164.34.8111.7I32 N37 K50 F144 E155I32-R142 VanDerWaalsContact CG1-NH2 3.34Å; I32-R142 PolarHBondContact O-NH2 2.99Å; N37-R142 PolarHBondContact O-NE 3.49Å; N37-R142 WeakPolarHBondContact OD1-CA 3.47Å; K50-R142 HydrophobicContact CB-CG 4.22Å; R142-F144 HydrophobicContact CB-CE2 3.75Å; R142-F144 HydrophobicContact CB-CZ 3.98Å; R142-E155 PolarHBondContact N-OE2 3.4Å; R142-E155 PolarHBondContact O-N 2.94Å
143V95.4Very high93Very high2 Ų239.6 Ų39.61%0.01223%0.227CC..EExtended strand (participates in β ladder)trans-115.8135.9179.8-170.40000108.9L31 N37 K50 L124 A127 L136 F139 K152 L153L31-V143 HydrophobicContact CD2-CB 3.86Å; L31-V143 HydrophobicContact CD2-CG1 3.62Å; L31-V143 WeakPolarHBondContact CD2-O 3.39Å; N37-V143 PolarHBondContact ND2-O 3.29Å; N37-V143 PolarHBondContact OD1-N 2.95Å; K50-V143 HydrophobicContact CD-CG2 4.29Å; L124-V143 HydrophobicContact CD2-CB 3.92Å; L124-V143 HydrophobicContact CD2-CG1 4.15Å; L124-V143 HydrophobicContact CD2-CG2 3.77Å; A127-V143 HydrophobicContact CB-CG1 4.41Å; L136-V143 HydrophobicContact CD2-CG2 3.54Å; F139-V143 HydrophobicContact CE2-CG2 3.69Å; F139-V143 HydrophobicContact CZ-CG2 3.81Å; V143-K152 HydrophobicContact CG1-CB 4.12Å; V143-K152 HydrophobicContact CG1-CD 4.48Å; V143-L153 CarbonylContact C-O 3.51Å; V143-L153 WeakPolarHBondContact CA-O 3.44Å
144F95Very high92.9Very high28 Ų2831.8 Ų31.812%0.12319%0.191CC..EExtended strand (participates in β ladder)trans-120.5156.3-179.8-61.4-92.3000109.9I32 R142 K152 L153 E155 Q158I32-F144 HydrophobicContact CD1-CD1 4.42Å; I32-F144 HydrophobicContact CD1-CE1 3.96Å; I32-F144 HydrophobicContact CG1-CE1 4.07Å; R142-F144 HydrophobicContact CB-CE2 3.75Å; R142-F144 HydrophobicContact CB-CZ 3.98Å; F144-K152 CarbonylContact O-C 3.58Å; F144-K152 VanDerWaalsContact O-CA 3.3Å; F144-K152 WeakPolarHBondContact O-CA 3.41Å; F144-L153 PolarHBondContact N-O 3.47Å; F144-L153 PolarHBondContact O-N 3.08Å; F144-E155 HydrophobicContact CE2-CB 4Å; F144-E155 HydrophobicContact CE2-CG 4.02Å; F144-Q158 HydrophobicContact CB-CB 3.99Å; F144-Q158 HydrophobicContact CB-CG 4.44Å; F144-Q158 HydrophobicContact CD2-CB 3.94Å; F144-Q158 HydrophobicContact CD2-CG 3.66Å; F144-Q158 HydrophobicContact CE2-CG 4.06Å; F144-Q158 HydrophobicContact CG-CB 4.11Å; F144-Q158 HydrophobicContact CG-CG 4.01Å
145S93.5Very high93Very high40 Ų4031.3 Ų31.328%0.2819%0.192SC..EExtended strand (participates in β ladder)trans-108.3124.7168.2-50.30000107A147 H151 K152S145-A147 PolarHBondContact O-N 3.28Å; S145-H151 WeakPolarHBondContact CA-O 3.35Å; S145-K152 PolarHBondContact OG-NZ 2.83Å
146C94.1Very high93.1Very high3 Ų335.5 Ų35.52%0.0221%0.208CC..  trans-58128.1176.3178.40000110.1Y148 C149 G150 H151 L153 H161 C165C146-Y148 PolarHBondContact O-N 3.34Å; C146-Y148 PolarHBondContact SG-N 3.25Å; C146-Y148 VanDerWaalsContact SG-N 3.42Å; C146-C149 WeakPolarHBondContact CB-SG 3.47Å; C146-C149 PolarHBondContact SG-SG 3.32Å; C146-G150 VanDerWaalsContact O-CA 3.27Å; C146-G150 WeakPolarHBondContact O-CA 3.3Å; C146-G150 PolarHBondContact O-N 3.47Å; C146-H151 PolarHBondContact N-O 3.42Å; C146-L153 HydrophobicContact CB-CD1 3.76Å; C146-H161 VanDerWaalsContact SG-CD2 3.5Å; C146-C165 VanDerWaalsContact SG-SG 3.65Å
147A91.5Very high93.4Very high82 Ų8236.3 Ų36.368%0.67821%0.213SC*.THydrogen-bonded Turntrans-59.3-19.7178.400000113.7S145S145-A147 PolarHBondContact O-N 3.28Å
148Y92.7Very high93.8Very high80 Ų8032.7 Ų32.731%0.31419%0.186SC..THydrogen-bonded Turntrans-102.2-53.3-174.1-54.2-58000113.2C146 Q162 C165 Q166 H218C146-Y148 PolarHBondContact O-N 3.34Å; C146-Y148 PolarHBondContact SG-N 3.25Å; C146-Y148 VanDerWaalsContact SG-N 3.42Å; Y148-Q162 WeakPolarHBondContact CE2-O 3.4Å; Y148-C165 HydrophobicContact CD2-CB 4.08Å; Y148-Q166 HydrophobicContact CD1-CG 3.66Å; Y148-Q166 HydrophobicContact CD2-CG 3.82Å; Y148-Q166 VanDerWaalsContact CE1-CD 3.49Å; Y148-Q166 HydrophobicContact CE1-CG 3.8Å; Y148-Q166 HydrophobicContact CE2-CG 3.91Å; Y148-Q166 HydrophobicContact CG-CG 3.66Å; Y148-H218 PolarHBondContact O-NE2 3.39Å
149C93.4Very high94.1Very high1 Ų137.6 Ų37.61%0.00720%0.201CC..THydrogen-bonded Turntrans-98.9-13-176.170.90000113.6C146 H151 H161 C165 L187 R188C146-C149 WeakPolarHBondContact CB-SG 3.47Å; C146-C149 PolarHBondContact SG-SG 3.32Å; C149-H151 PolarHBondContact O-N 3.4Å; C149-H151 VanDerWaalsContact SG-CD2 3.53Å; C149-H151 PolarHBondContact SG-N 3.04Å; C149-H151 VanDerWaalsContact SG-N 3.43Å; C149-H161 PolarHBondContact SG-NE2 3.01Å; C149-C165 VanDerWaalsContact CB-SG 3.54Å; C149-C165 VanDerWaalsContact SG-SG 3.63Å; C149-L187 WeakPolarHBondContact CB-O 3.31Å; C149-R188 HydrophobicContact CB-CB 4.43Å; C149-R188 WeakPolarHBondContact O-CB 3.5Å; C149-R188 WeakPolarHBondContact O-CD 3.5Å; C149-R188 WeakPolarHBondContact O-CG 3.15Å
150G92.1Very high94.3Very high20 Ų2044.7 Ų44.721%0.20623%0.234CC..  trans68.74.2-177.400000115.4C146C146-G150 VanDerWaalsContact O-CA 3.27Å; C146-G150 WeakPolarHBondContact O-CA 3.3Å; C146-G150 PolarHBondContact O-N 3.47Å
151H94Very high94.6Very high56 Ų5645.2 Ų45.226%0.25924%0.236SC..  trans-66.7153.9173.3-75.3-73.6000111.4V130 S145 C146 C149 R188V130-H151 HydrophobicContact CB-CB 3.89Å; V130-H151 HydrophobicContact CG1-CB 3.71Å; V130-H151 HydrophobicContact CG2-CB 4.32Å; S145-H151 WeakPolarHBondContact CA-O 3.35Å; C146-H151 PolarHBondContact N-O 3.42Å; C149-H151 PolarHBondContact O-N 3.4Å; C149-H151 VanDerWaalsContact SG-CD2 3.53Å; C149-H151 PolarHBondContact SG-N 3.04Å; C149-H151 VanDerWaalsContact SG-N 3.43Å; H151-R188 WeakPolarHBondContact NE2-CG 3.37Å; H151-R188 PolarHBondContact NE2-O 2.71Å
152K94.4Very high94.6Very high28 Ų2847.2 Ų47.212%0.12224%0.242CC..EExtended strand (participates in β ladder)trans-81.8141.9175.6-58.7-50-172.2-151.90109.8L31 A127 C129 V130 V143 F144 S145L31-K152 HydrophobicContact CD2-CD 3.92Å; A127-K152 HydrophobicContact CB-CB 4.49Å; A127-K152 HydrophobicContact CB-CG 4.2Å; C129-K152 WeakPolarHBondContact CA-O 3.45Å; V130-K152 PolarHBondContact N-O 3Å; V143-K152 HydrophobicContact CG1-CB 4.12Å; V143-K152 HydrophobicContact CG1-CD 4.48Å; F144-K152 CarbonylContact O-C 3.58Å; F144-K152 VanDerWaalsContact O-CA 3.3Å; F144-K152 WeakPolarHBondContact O-CA 3.41Å; S145-K152 PolarHBondContact OG-NZ 2.83Å
153L95.8Very high94.4Very high1 Ų149.1 Ų49.11%0.00527%0.267CS..EExtended strand (participates in β ladder)trans-132.5139.9-177.9-66.3161.2000108.7V130 E131 V143 F144 C146 Q158 H161 Q162V130-L153 HydrophobicContact CG1-CD2 3.67Å; E131-L153 HydrophobicContact CG-CD2 3.98Å; V143-L153 CarbonylContact C-O 3.51Å; V143-L153 WeakPolarHBondContact CA-O 3.44Å; F144-L153 PolarHBondContact N-O 3.47Å; F144-L153 PolarHBondContact O-N 3.08Å; C146-L153 HydrophobicContact CB-CD1 3.76Å; L153-Q158 HydrophobicContact CB-CB 3.78Å; L153-Q158 HydrophobicContact CD1-CB 4.23Å; L153-H161 HydrophobicContact CD1-CB 3.86Å; L153-H161 HydrophobicContact CD2-CB 3.56Å; L153-H161 HydrophobicContact CG-CB 4.36Å; L153-Q162 HydrophobicContact CD1-CG 4.28Å
154C95.6Very high94.2Very high0 Ų051.2 Ų51.20%028%0.281CS..EExtended strand (participates in β ladder)trans-75.7163168.183.20000110C129 F139 D156 D157 Q158C129-C154 HydrophobicContact CB-CB 4.24Å; C129-C154 PolarHBondContact SG-N 3.1Å; F139-C154 HydrophobicContact CD1-CB 4.16Å; F139-C154 HydrophobicContact CD2-CB 3.99Å; F139-C154 HydrophobicContact CE1-CB 4.14Å; F139-C154 HydrophobicContact CE2-CB 3.98Å; F139-C154 HydrophobicContact CG-CB 4.09Å; F139-C154 HydrophobicContact CZ-CB 4.04Å; C154-D156 PolarHBondContact O-N 3.09Å; C154-D157 PolarHBondContact O-N 3.31Å; C154-D157 PolarHBondContact SG-OD2 3.12Å; C154-Q158 WeakPolarHBondContact O-CB 3.31Å; C154-Q158 PolarHBondContact O-N 3.18Å; C154-Q158 VanDerWaalsContact O-N 3.11Å
155E95Very high94.1Very high72 Ų7250 Ų5034%0.33628%0.277SS..THydrogen-bonded Turntrans-57.6-30.4-179.9-169.6159.6-154.800113.2G141 R142 F144G141-E155 WeakPolarHBondContact CA-OE2 3.33Å; R142-E155 PolarHBondContact N-OE2 3.4Å; R142-E155 PolarHBondContact O-N 2.94Å; F144-E155 HydrophobicContact CE2-CB 4Å; F144-E155 HydrophobicContact CE2-CG 4.02Å
156D94.1Very high93.9Very high112 Ų11251.7 Ų51.760%0.59928%0.28SS*.THydrogen-bonded Turntrans-69.6-41.8178.9-50-31.6000111.5R134 C154R134-D156 IonicContact NH2-OD2 2.99Å; R134-D156 PolarHBondContact NH2-OD2 2.86Å; C154-D156 PolarHBondContact O-N 3.09Å
157D96.8Very high93.4Very high30 Ų3057.7 Ų57.716%0.1630%0.302CS..THydrogen-bonded Turntrans-95.7-12.9-170.2-55.5-40.4000113.7C129 E131 C132 C154 F159 E160 H161C129-D157 PolarHBondContact SG-OD2 3.07Å; E131-D157 HydrophobicContact CB-CB 3.95Å; E131-D157 HydrophobicContact CG-CB 4.11Å; C132-D157 PolarHBondContact SG-OD2 2.73Å; C154-D157 PolarHBondContact O-N 3.31Å; C154-D157 PolarHBondContact SG-OD2 3.12Å; D157-F159 VanDerWaalsContact C-N 3.31Å; D157-F159 PolarHBondContact O-N 2.99Å; D157-E160 PolarHBondContact O-N 3.17Å; D157-H161 PolarHBondContact O-N 3.46Å; D157-H161 VanDerWaalsContact O-N 3.08Å
158Q95.4Very high92.9Very high13 Ų1354.1 Ų54.16%0.06127%0.272CS..Hα-helixtrans-65.8-30.9-164.670.487.82200114.1F144 L153 C154 Q162F144-Q158 HydrophobicContact CB-CB 3.99Å; F144-Q158 HydrophobicContact CB-CG 4.44Å; F144-Q158 HydrophobicContact CD2-CB 3.94Å; F144-Q158 HydrophobicContact CD2-CG 3.66Å; F144-Q158 HydrophobicContact CE2-CG 4.06Å; F144-Q158 HydrophobicContact CG-CB 4.11Å; F144-Q158 HydrophobicContact CG-CG 4.01Å; L153-Q158 HydrophobicContact CB-CB 3.78Å; L153-Q158 HydrophobicContact CD1-CB 4.23Å; C154-Q158 WeakPolarHBondContact O-CB 3.31Å; C154-Q158 PolarHBondContact O-N 3.18Å; C154-Q158 VanDerWaalsContact O-N 3.11Å; Q158-Q162 VanDerWaalsContact O-CB 3.27Å; Q158-Q162 WeakPolarHBondContact O-CB 3.43Å; Q158-Q162 WeakPolarHBondContact O-CG 3.25Å; Q158-Q162 PolarHBondContact O-N 2.71Å; Q158-Q162 PolarHBondContact O-NE2 3.43Å
159F96.3Very high92.1Very high156 Ų15658 Ų5868%0.68429%0.292SS*.Hα-helixtrans-74.1-48.7178.1-71.7-64000112D157 H161 Q162 A163D157-F159 VanDerWaalsContact C-N 3.31Å; D157-F159 PolarHBondContact O-N 2.99Å; F159-H161 PolarHBondContact O-N 3.48Å; F159-Q162 PolarHBondContact O-N 2.93Å; F159-A163 WeakPolarHBondContact O-CB 3.36Å; F159-A163 PolarHBondContact O-N 2.83Å
160E95.9Very high91.1Very high155 Ų15560.1 Ų60.172%0.72432%0.315SS*.Hα-helixtrans-61.9-45.1-178.4-176.6170-175.900111.3D157 A163 S164D157-E160 PolarHBondContact O-N 3.17Å; E160-A163 PolarHBondContact O-N 3.43Å; E160-S164 PolarHBondContact O-N 3.34Å; E160-S164 PolarHBondContact O-OG 3.42Å
161H95.8Very high90.1Very high15 Ų1569.2 Ų69.27%0.06935%0.352CS..Hα-helixtrans-61.7-49.7175-177.796.6000111.6E131 C146 C149 L153 D157 F159 A163 S164 C165E131-H161 HydrophobicContact CG-CB 4.07Å; E131-H161 IonicContact OE1-CE1 2.65Å; E131-H161 PolarHBondContact OE1-CE1 3.34Å; E131-H161 IonicContact OE1-CG 3.97Å; E131-H161 IonicContact OE1-ND1 3.87Å; E131-H161 PolarHBondContact OE1-ND1 2.62Å; C146-H161 VanDerWaalsContact SG-CD2 3.5Å; C149-H161 PolarHBondContact SG-NE2 3.01Å; L153-H161 HydrophobicContact CD1-CB 3.86Å; L153-H161 HydrophobicContact CD2-CB 3.56Å; L153-H161 HydrophobicContact CG-CB 4.36Å; D157-H161 PolarHBondContact O-N 3.46Å; D157-H161 VanDerWaalsContact O-N 3.08Å; F159-H161 PolarHBondContact O-N 3.48Å; H161-A163 PolarHBondContact O-N 3.22Å; H161-S164 PolarHBondContact O-N 3.31Å; H161-S164 VanDerWaalsContact O-N 3.15Å; H161-S164 PolarHBondContact O-OG 3.03Å; H161-C165 PolarHBondContact NE2-SG 3.5Å; H161-C165 WeakPolarHBondContact O-CB 3.41Å; H161-C165 PolarHBondContact O-N 2.86Å
162Q93.9Very high89.4Confident54 Ų5469.9 Ų69.925%0.25236%0.363SS..Hα-helixtrans-64.8-29.5-177.1-73.5-175.614300112.7Y148 L153 Q158 F159 S164Y148-Q162 WeakPolarHBondContact CE2-O 3.4Å; L153-Q162 HydrophobicContact CD1-CG 4.28Å; Q158-Q162 VanDerWaalsContact O-CB 3.27Å; Q158-Q162 WeakPolarHBondContact O-CB 3.43Å; Q158-Q162 WeakPolarHBondContact O-CG 3.25Å; Q158-Q162 PolarHBondContact O-N 2.71Å; Q158-Q162 PolarHBondContact O-NE2 3.43Å; F159-Q162 PolarHBondContact O-N 2.93Å; Q162-S164 VanDerWaalsContact C-N 3.33Å
163A92.6Very high89Confident83 Ų8371.4 Ų71.469%0.68637%0.37SS*.Hα-helixtrans-68.5-30.817600000113.1F159 E160 H161F159-A163 WeakPolarHBondContact O-CB 3.36Å; F159-A163 PolarHBondContact O-N 2.83Å; E160-A163 PolarHBondContact O-N 3.43Å; H161-A163 PolarHBondContact O-N 3.22Å
164S91.3Very high88.9Confident46 Ų4676.3 Ų76.332%0.32239%0.391SS..Hα-helixtrans-106.5-17.7-175.163.50000114.2E160 H161 Q162 Q166 R167E160-S164 PolarHBondContact O-N 3.34Å; E160-S164 PolarHBondContact O-OG 3.42Å; H161-S164 PolarHBondContact O-N 3.31Å; H161-S164 VanDerWaalsContact O-N 3.15Å; H161-S164 PolarHBondContact O-OG 3.03Å; Q162-S164 VanDerWaalsContact C-N 3.33Å; S164-Q166 VanDerWaalsContact C-N 3.27Å; S164-Q166 PolarHBondContact O-N 3.44Å; S164-Q166 VanDerWaalsContact O-N 3.08Å; S164-R167 VanDerWaalsContact O-CB 3.28Å; S164-R167 WeakPolarHBondContact O-CB 3.3Å; S164-R167 WeakPolarHBondContact O-CG 3.15Å; S164-R167 PolarHBondContact O-N 3.16Å
165C92.4Very high88.8Confident4 Ų476.6 Ų76.63%0.02739%0.393CS..THydrogen-bonded Turntrans-60.4-28-167.6-1700000114.9C146 Y148 C149 H161 R167 K190C146-C165 VanDerWaalsContact SG-SG 3.65Å; Y148-C165 HydrophobicContact CD2-CB 4.08Å; C149-C165 VanDerWaalsContact CB-SG 3.54Å; C149-C165 VanDerWaalsContact SG-SG 3.63Å; H161-C165 PolarHBondContact NE2-SG 3.5Å; H161-C165 WeakPolarHBondContact O-CB 3.41Å; H161-C165 PolarHBondContact O-N 2.86Å; C165-R167 PolarHBondContact O-N 2.81Å; C165-K190 PolarHBondContact O-NZ 2.73Å; C165-K190 PolarHBondContact SG-NZ 3.27Å
166Q88.4Confident88.6Confident74 Ų7476 Ų7635%0.34640%0.401SS..THydrogen-bonded Turntrans-72.7-9.7177.9-67.7-177.6-39.600113.6Y148 S164 L187 L226Y148-Q166 HydrophobicContact CD1-CG 3.66Å; Y148-Q166 HydrophobicContact CD2-CG 3.82Å; Y148-Q166 VanDerWaalsContact CE1-CD 3.49Å; Y148-Q166 HydrophobicContact CE1-CG 3.8Å; Y148-Q166 HydrophobicContact CE2-CG 3.91Å; Y148-Q166 HydrophobicContact CG-CG 3.66Å; S164-Q166 VanDerWaalsContact C-N 3.27Å; S164-Q166 PolarHBondContact O-N 3.44Å; S164-Q166 VanDerWaalsContact O-N 3.08Å; Q166-L187 HydrophobicContact CG-CD1 4.43Å; Q166-L226 HydrophobicContact CB-CD2 4.31Å
167R85Confident88.6Confident130 Ų13074 Ų7449%0.49140%0.395SS..  trans-73.7138.9177-61.8178.9-176.3163.91.3110.3S164 C165S164-R167 VanDerWaalsContact O-CB 3.28Å; S164-R167 WeakPolarHBondContact O-CB 3.3Å; S164-R167 WeakPolarHBondContact O-CG 3.15Å; S164-R167 PolarHBondContact O-N 3.16Å; C165-R167 PolarHBondContact O-N 2.81Å
168L80Confident88.5Confident7 Ų774.2 Ų74.24%0.03740%0.399CS..  trans-106.8112.6167.3-71.7179000108.7F173 T185 K190 T192 L226L168-F173 HydrophobicContact CB-CE1 3.9Å; L168-F173 HydrophobicContact CD1-CD1 4.25Å; L168-F173 HydrophobicContact CD1-CE1 4.39Å; L168-T185 HydrophobicContact CD1-CG2 3.64Å; L168-T185 HydrophobicContact CD2-CG2 3.64Å; L168-T185 HydrophobicContact CG-CG2 4Å; L168-K190 HydrophobicContact CD2-CD 4.31Å; L168-T192 HydrophobicContact CD1-CG2 3.95Å; L168-L226 HydrophobicContact CD1-CD1 3.92Å; L168-L226 HydrophobicContact CG-CD1 4.14Å
169E75.1Confident88.1Confident160 Ų16080.2 Ų80.275%0.74843%0.431SS*.  trans-98.2116.5169.7-62.8-174.6-176.600107.9
170G72.6Confident88Confident47 Ų4778.5 Ų78.549%0.48542%0.423SS..  trans-169.5148.517900000111.5S172G170-S172 PolarHBondContact O-N 2.75Å
171E71.7Confident87.8Confident210 Ų21077.3 Ų77.398%0.98142%0.42SS*.SBendtrans-69.5-25.2176.5-62.9177.2176.900112.1
172S79.3Confident87.6Confident70 Ų7077 Ų7749%0.4942%0.42SS..  trans-144.4140.5176.788.20000112.1G170 K174G170-S172 PolarHBondContact O-N 2.75Å; S172-K174 PolarHBondContact O-N 2.81Å
173F87.1Confident87.5Confident61 Ų6177.2 Ų77.227%0.26843%0.425SS..  trans-92.722.5172.7-55.8-76.2000112L168 M181 G182 T192 V228L168-F173 HydrophobicContact CB-CE1 3.9Å; L168-F173 HydrophobicContact CD1-CD1 4.25Å; L168-F173 HydrophobicContact CD1-CE1 4.39Å; F173-M181 HydrophobicContact CB-SD 4.08Å; F173-G182 WeakPolarHBondContact O-CA 3.42Å; F173-G182 PolarHBondContact O-N 2.82Å; F173-T192 PolarHBondContact O-OG1 3.2Å; F173-V228 HydrophobicContact CD1-CG1 4.39Å; F173-V228 HydrophobicContact CD2-CG1 4.34Å; F173-V228 HydrophobicContact CE1-CG1 3.59Å; F173-V228 HydrophobicContact CE1-CG2 4.42Å; F173-V228 HydrophobicContact CE2-CG1 3.53Å; F173-V228 HydrophobicContact CZ-CB 4.47Å; F173-V228 HydrophobicContact CZ-CG1 3.11Å
174K91.9Very high87.6Confident103 Ų10374.2 Ų74.245%0.44840%0.397SS..BIsolated β-bridgetrans-71.9150.1177.7-68.2176.6178.9172.90110.5S172 A176 K180 T192S172-K174 PolarHBondContact O-N 2.81Å; K174-A176 PolarHBondContact O-N 2.87Å; K174-K180 CarbonylContact C-O 3.57Å; K174-K180 WeakPolarHBondContact CA-O 3.31Å; K174-T192 PolarHBondContact O-OG1 2.98Å
175C93.7Very high87.7Confident7 Ų772 Ų725%0.04738%0.382CS..BIsolated β-bridgetrans-54.6132176.7174.60000111.1S177 C178 K180 T192 C194 H197C175-S177 PolarHBondContact O-N 3.38Å; C175-S177 PolarHBondContact SG-N 3.23Å; C175-S177 VanDerWaalsContact SG-N 3.38Å; C175-C178 CarbonylContact C-O 3.58Å; C175-C178 WeakPolarHBondContact CB-O 3.47Å; C175-C178 CarbonylContact O-C 3.59Å; C175-C178 PolarHBondContact O-N 3.01Å; C175-K180 PolarHBondContact N-O 3.17Å; C175-T192 CarbonylContact C-O 3.47Å; C175-T192 WeakPolarHBondContact CA-O 3.2Å; C175-C194 HydrophobicContact CB-CB 4.04Å; C175-C194 PolarHBondContact SG-N 3.12Å; C175-C194 VanDerWaalsContact SG-N 3.38Å; C175-H197 PolarHBondContact SG-ND1 3.02Å
176A92.2Very high87.7Confident60 Ų6071.8 Ų71.850%0.49638%0.38SS..THydrogen-bonded Turntrans-63.9-6.817800000114.5K174 V191 T192 Y193K174-A176 PolarHBondContact O-N 2.87Å; A176-V191 HydrophobicContact CB-CB 4.05Å; A176-V191 HydrophobicContact CB-CG1 4.39Å; A176-V191 HydrophobicContact CB-CG2 4.43Å; A176-T192 PolarHBondContact N-O 2.65Å; A176-Y193 HydrophobicContact CB-CE1 3.97Å
177S93Very high88Confident69 Ų6968.4 Ų68.448%0.48336%0.364SS..THydrogen-bonded Turntrans-114.6-14.2179-57.90000113.5C175C175-S177 PolarHBondContact O-N 3.38Å; C175-S177 PolarHBondContact SG-N 3.23Å; C175-S177 VanDerWaalsContact SG-N 3.38Å
178C93.9Very high88.4Confident34 Ų3465.6 Ų65.623%0.2335%0.354CS..SBendtrans-158.2168.917669.80000112.4C175 K180 C194 H197C175-C178 CarbonylContact C-O 3.58Å; C175-C178 WeakPolarHBondContact CB-O 3.47Å; C175-C178 CarbonylContact O-C 3.59Å; C175-C178 PolarHBondContact O-N 3.01Å; C178-K180 PolarHBondContact O-N 2.8Å; C178-K180 VanDerWaalsContact O-N 3.12Å; C178-C194 VanDerWaalsContact SG-SG 3.61Å; C178-H197 VanDerWaalsContact SG-CE1 3.55Å; C178-H197 PolarHBondContact SG-ND1 2.94Å; C178-H197 VanDerWaalsContact SG-ND1 3.42Å
179N88.8Confident89Confident139 Ų13966.7 Ų66.774%0.74336%0.362SS*.SBendtrans-77.35.3-177.1-70.1-40.1000115.6
180K92.7Very high89.9Confident120 Ų12063.2 Ų63.252%0.52234%0.344SS..SBendtrans-73.6159176.1-62.7-175.4-176.9-178.60111K174 C175 C178 C194 D196K174-K180 CarbonylContact C-O 3.57Å; K174-K180 WeakPolarHBondContact CA-O 3.31Å; C175-K180 PolarHBondContact N-O 3.17Å; C178-K180 PolarHBondContact O-N 2.8Å; C178-K180 VanDerWaalsContact O-N 3.12Å; K180-C194 HydrophobicContact CB-CB 4.26Å; K180-D196 IonicContact NZ-OD2 3.72Å; K180-D196 PolarHBondContact NZ-OD2 3.07Å
181M91.5Very high90.8Very high131 Ų13162.6 Ų62.665%0.64533%0.331SS*.BIsolated β-bridgetrans-61.7135.5172.7-169.860.468.700111.2F173 C194F173-M181 HydrophobicContact CB-SD 4.08Å; M181-C194 WeakPolarHBondContact O-CB 3.49Å
182G92.5Very high91.8Very high7 Ų753 Ų537%0.07229%0.286CS..PPolyproline II helixtrans-83.7127175.800000111.9F173 Y193 S223F173-G182 WeakPolarHBondContact O-CA 3.42Å; F173-G182 PolarHBondContact O-N 2.82Å; G182-Y193 CarbonylContact C-O 3.55Å; G182-Y193 WeakPolarHBondContact CA-O 3.46Å; G182-S223 PolarHBondContact O-OG 2.81Å
183T92.2Very high92.5Very high59 Ų5950.1 Ų50.136%0.36227%0.265SS..  trans-97.5-28.7179.446.40000112.3Y193 D195 S223T183-Y193 PolarHBondContact N-O 3.16Å; T183-Y193 PolarHBondContact OG1-O 3.32Å; T183-D195 PolarHBondContact OG1-N 3.45Å; T183-D195 PolarHBondContact OG1-OD1 3.16Å; T183-S223 VanDerWaalsContact C-OG 3.24Å; T183-S223 WeakPolarHBondContact O-CB 3.38Å; T183-S223 PolarHBondContact O-N 3.18Å; T183-S223 PolarHBondContact O-OG 3.23Å; T183-S223 VanDerWaalsContact O-OG 3.06Å
184Q93.4Very high92.9Very high20 Ų2047.5 Ų47.59%0.09325%0.254CS..EExtended strand (participates in β ladder)trans-115139.5179.4-60.2-54.295.300111T192 Y193 C198 L220 D222Q184-T192 CarbonylContact O-C 3.5Å; Q184-T192 WeakPolarHBondContact O-CA 3.32Å; Q184-Y193 PolarHBondContact N-O 2.85Å; Q184-Y193 PolarHBondContact O-N 2.81Å; Q184-C198 HydrophobicContact CB-CB 4.33Å; Q184-C198 HydrophobicContact CG-CB 4.24Å; Q184-L220 HydrophobicContact CB-CB 4.09Å; Q184-L220 HydrophobicContact CB-CD1 3.84Å; Q184-L220 HydrophobicContact CB-CG 4.46Å; Q184-L220 HydrophobicContact CG-CD1 4.47Å; Q184-D222 PolarHBondContact NE2-OD1 2.79Å; Q184-D222 PolarHBondContact OE1-OD1 2.88Å
185T93.4Very high92.8Very high0 Ų045.7 Ų45.70%025%0.249CC..EExtended strand (participates in β ladder)trans-119.1134.9-178.1-69.50000111.8L168 L187 T192 L220 T221 S223 L226L168-T185 HydrophobicContact CD1-CG2 3.64Å; L168-T185 HydrophobicContact CD2-CG2 3.64Å; L168-T185 HydrophobicContact CG-CG2 4Å; T185-L187 HydrophobicContact CG2-CD2 4.06Å; T185-L187 HydrophobicContact CG2-CG 4.47Å; T185-T192 WeakPolarHBondContact OG1-CG2 3.46Å; T185-L220 CarbonylContact O-C 3.56Å; T185-L220 WeakPolarHBondContact O-CA 3.42Å; T185-T221 PolarHBondContact N-O 3.48Å; T185-T221 PolarHBondContact O-N 3.16Å; T185-S223 PolarHBondContact OG1-OG 3.13Å; T185-L226 HydrophobicContact CG2-CD1 3.49Å; T185-L226 VanDerWaalsContact CG2-CD1 3.49Å
186C94.3Very high92.7Very high0 Ų050.2 Ų50.20%027%0.273CS..EExtended strand (participates in β ladder)trans-91.8104.9165.7-176.50000110.1R188 C189 K190 V191 C213 C216 L220C186-R188 PolarHBondContact O-N 2.96Å; C186-C189 HydrophobicContact CB-CB 4.04Å; C186-C189 PolarHBondContact O-N 3.11Å; C186-C189 PolarHBondContact SG-N 3.21Å; C186-K190 WeakPolarHBondContact O-CA 3.43Å; C186-K190 PolarHBondContact O-N 3.2Å; C186-V191 HydrophobicContact CB-CG2 4.33Å; C186-V191 PolarHBondContact N-O 2.99Å; C186-C213 HydrophobicContact CB-CB 4.03Å; C186-C216 PolarHBondContact SG-SG 2.99Å; C186-L220 HydrophobicContact CB-CD2 3.54Å
187L93.3Very high92.8Very high2 Ų250.9 Ų50.91%0.0127%0.266CS..THydrogen-bonded Turntrans-67.1-14.7177.6-69177.5000113.8C149 Q166 T185 K190 L226C149-L187 WeakPolarHBondContact CB-O 3.31Å; Q166-L187 HydrophobicContact CG-CD1 4.43Å; T185-L187 HydrophobicContact CG2-CD2 4.06Å; T185-L187 HydrophobicContact CG2-CG 4.47Å; L187-K190 WeakPolarHBondContact O-CD 3.42Å; L187-K190 VanDerWaalsContact O-CE 3.26Å; L187-K190 WeakPolarHBondContact O-CE 3.39Å; L187-K190 PolarHBondContact O-NZ 3.17Å; L187-L226 HydrophobicContact CD1-CD2 4.04Å; L187-L226 HydrophobicContact CD2-CD1 3.82Å; L187-L226 HydrophobicContact CD2-CD2 3.91Å; L187-L226 HydrophobicContact CG-CD2 4.4Å
188R93.9Very high92.7Very high71 Ų7147.6 Ų47.627%0.26824%0.243SC..THydrogen-bonded Turntrans-81.6-42.4172-168.6172.9-169.4167.43113.6C149 H151 C186 H218C149-R188 HydrophobicContact CB-CB 4.43Å; C149-R188 WeakPolarHBondContact O-CB 3.5Å; C149-R188 WeakPolarHBondContact O-CD 3.5Å; C149-R188 WeakPolarHBondContact O-CG 3.15Å; H151-R188 WeakPolarHBondContact NE2-CG 3.37Å; H151-R188 PolarHBondContact NE2-O 2.71Å; C186-R188 PolarHBondContact O-N 2.96Å; R188-H218 HydrophobicContact CB-CB 3.91Å
189C93.4Very high92.6Very high31 Ų3150.5 Ų50.521%0.20925%0.252CS..THydrogen-bonded Turntrans-92-10.9-179.6-70.20000113.4C186 V191 K215 C216C186-C189 HydrophobicContact CB-CB 4.04Å; C186-C189 PolarHBondContact O-N 3.11Å; C186-C189 PolarHBondContact SG-N 3.21Å; C189-V191 VanDerWaalsContact C-N 3.28Å; C189-V191 HydrophobicContact CB-CG2 3.68Å; C189-V191 PolarHBondContact O-N 3.26Å; C189-K215 HydrophobicContact CB-CD 4.36Å; C189-C216 VanDerWaalsContact SG-CB 3.57Å; C189-C216 PolarHBondContact SG-SG 3.18Å
190K92.6Very high92.3Very high86 Ų8650.5 Ų50.537%0.37424%0.241SC..THydrogen-bonded Turntrans53.143.8-172.3-54.6-57.9-172.7-162.70112.7C165 L168 C186 L187C165-K190 PolarHBondContact O-NZ 2.73Å; C165-K190 PolarHBondContact SG-NZ 3.27Å; L168-K190 HydrophobicContact CD2-CD 4.31Å; C186-K190 WeakPolarHBondContact O-CA 3.43Å; C186-K190 PolarHBondContact O-N 3.2Å; L187-K190 WeakPolarHBondContact O-CD 3.42Å; L187-K190 VanDerWaalsContact O-CE 3.26Å; L187-K190 WeakPolarHBondContact O-CE 3.39Å; L187-K190 PolarHBondContact O-NZ 3.17Å
191V92Very high91.8Very high34 Ų3454.9 Ų54.921%0.20626%0.261CS..EExtended strand (participates in β ladder)trans-133.3151.2178.3-63.30000111A176 C186 C189 Y193A176-V191 HydrophobicContact CB-CB 4.05Å; A176-V191 HydrophobicContact CB-CG1 4.39Å; A176-V191 HydrophobicContact CB-CG2 4.43Å; C186-V191 HydrophobicContact CB-CG2 4.33Å; C186-V191 PolarHBondContact N-O 2.99Å; C189-V191 VanDerWaalsContact C-N 3.28Å; C189-V191 HydrophobicContact CB-CG2 3.68Å; C189-V191 PolarHBondContact O-N 3.26Å; V191-Y193 HydrophobicContact CG2-CE2 3.63Å
192T93.6Very high91.3Very high8 Ų853 Ų535%0.04927%0.274CS..EExtended strand (participates in β ladder)trans-104.5156.1176.372.40000111.5L168 F173 K174 C175 A176 Q184 T185L168-T192 HydrophobicContact CD1-CG2 3.95Å; F173-T192 PolarHBondContact O-OG1 3.2Å; K174-T192 PolarHBondContact O-OG1 2.98Å; C175-T192 CarbonylContact C-O 3.47Å; C175-T192 WeakPolarHBondContact CA-O 3.2Å; A176-T192 PolarHBondContact N-O 2.65Å; Q184-T192 CarbonylContact O-C 3.5Å; Q184-T192 WeakPolarHBondContact O-CA 3.32Å; T185-T192 WeakPolarHBondContact OG1-CG2 3.46Å
193Y94.3Very high90.9Very high10 Ų1056.1 Ų56.14%0.03929%0.292CS..EExtended strand (participates in β ladder)trans-135.2141.5177-67-78.1000109.9A176 G182 T183 Q184 V191 H197 P214 K215 L220A176-Y193 HydrophobicContact CB-CE1 3.97Å; G182-Y193 CarbonylContact C-O 3.55Å; G182-Y193 WeakPolarHBondContact CA-O 3.46Å; T183-Y193 PolarHBondContact N-O 3.16Å; T183-Y193 PolarHBondContact OG1-O 3.32Å; Q184-Y193 PolarHBondContact N-O 2.85Å; Q184-Y193 PolarHBondContact O-N 2.81Å; V191-Y193 HydrophobicContact CG2-CE2 3.63Å; Y193-H197 HydrophobicContact CD1-CB 4.18Å; Y193-P214 HydrophobicContact CD1-CG 4.27Å; Y193-P214 HydrophobicContact CD2-CG 4.46Å; Y193-P214 HydrophobicContact CE1-CB 4.45Å; Y193-P214 HydrophobicContact CE1-CG 4.22Å; Y193-P214 HydrophobicContact CE2-CG 4.39Å; Y193-P214 HydrophobicContact CG-CG 4.4Å; Y193-K215 WeakPolarHBondContact OH-CB 3.39Å; Y193-L220 HydrophobicContact CD2-CD2 4.23Å
194C93.9Very high90.5Very high6 Ų662.8 Ų62.84%0.04132%0.316CS..  trans-77.1163.6166.869.80000110.3C175 C178 K180 M181 D196 H197 C198C175-C194 HydrophobicContact CB-CB 4.04Å; C175-C194 PolarHBondContact SG-N 3.12Å; C175-C194 VanDerWaalsContact SG-N 3.38Å; C178-C194 VanDerWaalsContact SG-SG 3.61Å; K180-C194 HydrophobicContact CB-CB 4.26Å; M181-C194 WeakPolarHBondContact O-CB 3.49Å; C194-D196 PolarHBondContact O-N 3.5Å; C194-H197 PolarHBondContact O-N 3.16Å; C194-H197 PolarHBondContact SG-ND1 3.02Å; C194-H197 VanDerWaalsContact SG-ND1 3.39Å; C194-C198 PolarHBondContact O-N 2.81Å
195D90.6Very high90.1Very high65 Ų6565.1 Ų65.135%0.34832%0.324SS..Hα-helixtrans-51.5-40.8179.8-88.942.3000113.7T183 H197 C198 K199T183-D195 PolarHBondContact OG1-N 3.45Å; T183-D195 PolarHBondContact OG1-OD1 3.16Å; D195-H197 PolarHBondContact O-N 3.47Å; D195-C198 VanDerWaalsContact CA-SG 3.56Å; D195-C198 PolarHBondContact O-SG 3.42Å; D195-C198 VanDerWaalsContact O-SG 3.4Å; D195-K199 WeakPolarHBondContact O-CB 3.33Å; D195-K199 PolarHBondContact O-N 3.11Å; D195-K199 VanDerWaalsContact O-N 3.13Å; D195-K199 IonicContact OD2-NZ 2.68Å; D195-K199 PolarHBondContact OD2-NZ 2.99Å
196D92.1Very high89.7Confident102 Ų10270.8 Ų70.855%0.54535%0.351SS..Hα-helixtrans-62.1-30.8179-59.2-27.1000113.2K180 C194K180-D196 IonicContact NZ-OD2 3.72Å; K180-D196 PolarHBondContact NZ-OD2 3.07Å; C194-D196 PolarHBondContact O-N 3.5Å
197H93.5Very high89.1Confident74 Ų7483.1 Ų83.134%0.34340%0.397SS..Hα-helixtrans-101.6-21-175.7-74.2122.7000113.5C175 C178 Y193 C194 D195 P214C175-H197 PolarHBondContact SG-ND1 3.02Å; C178-H197 VanDerWaalsContact SG-CE1 3.55Å; C178-H197 PolarHBondContact SG-ND1 2.94Å; C178-H197 VanDerWaalsContact SG-ND1 3.42Å; Y193-H197 HydrophobicContact CD1-CB 4.18Å; C194-H197 PolarHBondContact O-N 3.16Å; C194-H197 PolarHBondContact SG-ND1 3.02Å; C194-H197 VanDerWaalsContact SG-ND1 3.39Å; D195-H197 PolarHBondContact O-N 3.47Å; H197-P214 WeakPolarHBondContact O-CG 3.5Å
198C92Very high88.6Confident1 Ų186.9 Ų86.91%0.00744%0.436CS..Hα-helixtrans-80.7-34172.272.40000112.1Q184 C194 D195 Y205 I211 L220Q184-C198 HydrophobicContact CB-CB 4.33Å; Q184-C198 HydrophobicContact CG-CB 4.24Å; C194-C198 PolarHBondContact O-N 2.81Å; D195-C198 VanDerWaalsContact CA-SG 3.56Å; D195-C198 PolarHBondContact O-SG 3.42Å; D195-C198 VanDerWaalsContact O-SG 3.4Å; C198-Y205 PolarHBondContact O-OH 3.33Å; C198-I211 HydrophobicContact CB-CG2 4.14Å; C198-I211 VanDerWaalsContact O-CG2 3.25Å; C198-I211 WeakPolarHBondContact O-CG2 3.42Å; C198-L220 HydrophobicContact CB-CD1 3.6Å
199K90.1Very high88.2Confident94 Ų9489.8 Ų89.841%0.40945%0.451SS..SBendtrans-95.2109.1179.5-66.1164.8-175.7163.20110.7D195 Y205 I211D195-K199 WeakPolarHBondContact O-CB 3.33Å; D195-K199 PolarHBondContact O-N 3.11Å; D195-K199 VanDerWaalsContact O-N 3.13Å; D195-K199 IonicContact OD2-NZ 2.68Å; D195-K199 PolarHBondContact OD2-NZ 2.99Å; K199-Y205 HydrophobicContact CB-CE2 3.93Å; K199-Y205 HydrophobicContact CG-CD2 4.37Å; K199-Y205 HydrophobicContact CG-CE2 4.18Å; K199-I211 HydrophobicContact CD-CD1 4.43Å; K199-I211 HydrophobicContact CG-CD1 3.91Å
200R83.9Confident88Confident140 Ų14093.4 Ų93.453%0.52846%0.464SS..  trans-73.7135.4176.8-63.8-179.4-171.6165.71.4110.6G202 V203 Y205 P214R200-G202 PolarHBondContact O-N 3.19Å; R200-V203 HydrophobicContact CB-CB 4.45Å; R200-V203 HydrophobicContact CB-CG2 3.87Å; R200-V203 PolarHBondContact O-N 3.11Å; R200-Y205 PolarHBondContact N-OH 2.82Å; R200-P214 PolarHBondContact NH2-O 3.12Å
201K81.3Confident88Confident212 Ų21290.2 Ų90.292%0.92245%0.451SS*.THydrogen-bonded Turntrans-56.4134174.1-68.6-174.5177.4-179.10110.6V203K201-V203 VanDerWaalsContact C-N 3.31Å; K201-V203 PolarHBondContact O-N 2.99Å
202G81.2Confident88.1Confident90 Ų9091.1 Ų91.193%0.92846%0.458SS*.THydrogen-bonded Turntrans81.5-1.417800000115.7R200R200-G202 PolarHBondContact O-N 3.19Å
203V84.3Confident88.1Confident74 Ų7490.8 Ų90.845%0.44846%0.456SS..PPolyproline II helixtrans-94.5125.4174.4-179.50000109.4R200 K201 Y205R200-V203 HydrophobicContact CB-CB 4.45Å; R200-V203 HydrophobicContact CB-CG2 3.87Å; R200-V203 PolarHBondContact O-N 3.11Å; K201-V203 VanDerWaalsContact C-N 3.31Å; K201-V203 PolarHBondContact O-N 2.99Å; V203-Y205 HydrophobicContact CB-CE2 3.83Å; V203-Y205 HydrophobicContact CG1-CD2 4.43Å; V203-Y205 HydrophobicContact CG1-CE1 4.12Å; V203-Y205 HydrophobicContact CG1-CE2 3.95Å; V203-Y205 VanDerWaalsContact O-CD2 3.25Å; V203-Y205 WeakPolarHBondContact O-CD2 3.39Å; V203-Y205 WeakPolarHBondContact O-CE2 3.16Å; V203-Y205 PolarHBondContact O-N 2.79Å
204K83.5Confident88Confident199 Ų19992 Ų9287%0.86547%0.465SS*.PPolyproline II helixtrans-79.9119.2172.6-169.6178.2-178.9-1790109
205Y84.8Confident87.9Confident69 Ų6998.9 Ų98.927%0.27149%0.494SS..PPolyproline II helixtrans-97.3132.7174.3-64.6-84.7000109.5C198 K199 R200 V203 I211C198-Y205 PolarHBondContact O-OH 3.33Å; K199-Y205 HydrophobicContact CB-CE2 3.93Å; K199-Y205 HydrophobicContact CG-CD2 4.37Å; K199-Y205 HydrophobicContact CG-CE2 4.18Å; R200-Y205 PolarHBondContact N-OH 2.82Å; V203-Y205 HydrophobicContact CB-CE2 3.83Å; V203-Y205 HydrophobicContact CG1-CD2 4.43Å; V203-Y205 HydrophobicContact CG1-CE1 4.12Å; V203-Y205 HydrophobicContact CG1-CE2 3.95Å; V203-Y205 VanDerWaalsContact O-CD2 3.25Å; V203-Y205 WeakPolarHBondContact O-CD2 3.39Å; V203-Y205 WeakPolarHBondContact O-CE2 3.16Å; V203-Y205 PolarHBondContact O-N 2.79Å; Y205-I211 HydrophobicContact CD1-CG1 4.19Å; Y205-I211 HydrophobicContact CD1-CG2 4.44Å; Y205-I211 HydrophobicContact CE1-CG1 4.46Å; Y205-I211 HydrophobicContact CE1-CG2 3.88Å
206E84.7Confident88Confident118 Ų11898.3 Ų98.355%0.55149%0.494SS*.PPolyproline II helixtrans-83.3135.7175.1-69.4176.1-152.700110.1G208 K209E206-G208 PolarHBondContact O-N 3.28Å; E206-K209 HydrophobicContact CB-CB 4.4Å; E206-K209 HydrophobicContact CB-CD 4.05Å; E206-K209 HydrophobicContact CB-CG 4.2Å; E206-K209 PolarHBondContact O-N 2.84Å; E206-K209 IonicContact OE1-NZ 3.91Å; E206-K209 PolarHBondContact OE1-NZ 3.22Å; E206-K209 WeakPolarHBondContact OE2-CD 3.29Å; E206-K209 WeakPolarHBondContact OE2-CE 3.13Å; E206-K209 IonicContact OE2-NZ 2.77Å; E206-K209 PolarHBondContact OE2-NZ 2.86Å
207R81.6Confident87.9Confident260 Ų26095.4 Ų95.498%0.98149%0.489SS*.THydrogen-bonded Turntrans-63.8129.9177.5-168.8177.4-177.7-178.80.1109.4
208G82.4Confident87.9Confident80 Ų8093.8 Ų93.883%0.82548%0.481SS*.THydrogen-bonded Turntrans89.2-8.1-179.200000115E206E206-G208 PolarHBondContact O-N 3.28Å
209K87.3Confident87.9Confident133 Ų13397.6 Ų97.658%0.57850%0.502SS*.SBendtrans-91.6144.1169.3-70.1-169.5177163.70110.8E206E206-K209 HydrophobicContact CB-CB 4.4Å; E206-K209 HydrophobicContact CB-CD 4.05Å; E206-K209 HydrophobicContact CB-CG 4.2Å; E206-K209 PolarHBondContact O-N 2.84Å; E206-K209 IonicContact OE1-NZ 3.91Å; E206-K209 PolarHBondContact OE1-NZ 3.22Å; E206-K209 WeakPolarHBondContact OE2-CD 3.29Å; E206-K209 WeakPolarHBondContact OE2-CE 3.13Å; E206-K209 IonicContact OE2-NZ 2.77Å; E206-K209 PolarHBondContact OE2-NZ 2.86Å
210H89.3Confident88.1Confident107 Ų10793.1 Ų93.150%0.49548%0.482SS..PPolyproline II helixtrans-64.2144.1174.4-70.1-79.1000111.4D219 L220H210-D219 HydrophobicContact CB-CB 3.59Å; H210-D219 VanDerWaalsContact CB-CG 3.49Å; H210-D219 IonicContact CD2-OD2 3.48Å; H210-D219 IonicContact CG-OD2 3.41Å; H210-L220 PolarHBondContact ND1-O 3.2Å
211I92.5Very high88.5Confident18 Ų1888.1 Ų88.19%0.09247%0.467CS..PPolyproline II helixtrans-80.5128.3173.9-60.9170.8000107.4C198 K199 Y205 L220C198-I211 HydrophobicContact CB-CG2 4.14Å; C198-I211 VanDerWaalsContact O-CG2 3.25Å; C198-I211 WeakPolarHBondContact O-CG2 3.42Å; K199-I211 HydrophobicContact CD-CD1 4.43Å; K199-I211 HydrophobicContact CG-CD1 3.91Å; Y205-I211 HydrophobicContact CD1-CG1 4.19Å; Y205-I211 HydrophobicContact CD1-CG2 4.44Å; Y205-I211 HydrophobicContact CE1-CG1 4.46Å; Y205-I211 HydrophobicContact CE1-CG2 3.88Å; I211-L220 HydrophobicContact CB-CD1 4.2Å; I211-L220 HydrophobicContact CG2-CD1 3.99Å; I211-L220 WeakPolarHBondContact O-CB 3.27Å; I211-L220 WeakPolarHBondContact O-CG 3.29Å; I211-L220 PolarHBondContact O-N 3.38Å
212P92.5Very high88.7Confident54 Ų5480.3 Ų80.335%0.35144%0.436SS..BIsolated β-bridgetrans-72.2136.9177.728.7-34.9000111.1
213C93.5Very high88.7Confident0 Ų077 Ų770%040%0.398CS..PPolyproline II helixtrans-55.6128.5178.2173.80000111.1C186 K215 C216 G217 H218 L220C186-C213 HydrophobicContact CB-CB 4.03Å; C213-K215 PolarHBondContact O-N 3.3Å; C213-K215 VanDerWaalsContact O-N 3.16Å; C213-K215 PolarHBondContact SG-N 3.04Å; C213-K215 VanDerWaalsContact SG-N 3.4Å; C213-C216 VanDerWaalsContact SG-SG 3.68Å; C213-G217 VanDerWaalsContact O-CA 3.23Å; C213-G217 WeakPolarHBondContact O-CA 3.49Å; C213-G217 PolarHBondContact O-N 3.24Å; C213-H218 WeakPolarHBondContact CA-O 3.19Å; C213-H218 WeakPolarHBondContact CB-O 3.04Å; C213-H218 PolarHBondContact N-O 2.88Å; C213-L220 HydrophobicContact CB-CD2 3.73Å; C213-L220 HydrophobicContact CB-CG 4.26Å
214P93.2Very high88.4Confident37 Ų3782 Ų8224%0.2441%0.41CS..THydrogen-bonded Turntrans-56.9-32.3177.8-26.933.8000114Y193 H197 R200Y193-P214 HydrophobicContact CD1-CG 4.27Å; Y193-P214 HydrophobicContact CD2-CG 4.46Å; Y193-P214 HydrophobicContact CE1-CB 4.45Å; Y193-P214 HydrophobicContact CE1-CG 4.22Å; Y193-P214 HydrophobicContact CE2-CG 4.39Å; Y193-P214 HydrophobicContact CG-CG 4.4Å; H197-P214 WeakPolarHBondContact O-CG 3.5Å; R200-P214 PolarHBondContact NH2-O 3.12Å
215K92.6Very high87.9Confident150 Ų15077 Ų7765%0.65239%0.393SS*.THydrogen-bonded Turntrans-82.9-51.4-177.3-179.2176178.9-178.20113.2C189 Y193 C213C189-K215 HydrophobicContact CB-CD 4.36Å; Y193-K215 WeakPolarHBondContact OH-CB 3.39Å; C213-K215 PolarHBondContact O-N 3.3Å; C213-K215 VanDerWaalsContact O-N 3.16Å; C213-K215 PolarHBondContact SG-N 3.04Å; C213-K215 VanDerWaalsContact SG-N 3.4Å
216C92.3Very high87.5Confident52 Ų5274.4 Ų74.435%0.35138%0.383SS..THydrogen-bonded Turntrans-117.9-8.9-172.370.70000115C186 C189 C213 H218C186-C216 PolarHBondContact SG-SG 2.99Å; C189-C216 VanDerWaalsContact SG-CB 3.57Å; C189-C216 PolarHBondContact SG-SG 3.18Å; C213-C216 VanDerWaalsContact SG-SG 3.68Å; C216-H218 PolarHBondContact O-N 3.36Å; C216-H218 WeakPolarHBondContact SG-CB 3.47Å; C216-H218 PolarHBondContact SG-N 3.36Å
217G90.6Very high86.7Confident41 Ų4172.7 Ų72.742%0.42339%0.385SS..  trans76.7-1.9-177.200000115.6C213C213-G217 VanDerWaalsContact O-CA 3.23Å; C213-G217 WeakPolarHBondContact O-CA 3.49Å; C213-G217 PolarHBondContact O-N 3.24Å
218H92Very high85.8Confident41 Ų4163.7 Ų63.719%0.1936%0.358CS..PPolyproline II helixtrans-66148.6173.3-170.273.2000111.4Y148 R188 C213 C216 L220Y148-H218 PolarHBondContact O-NE2 3.39Å; R188-H218 HydrophobicContact CB-CB 3.91Å; C213-H218 WeakPolarHBondContact CA-O 3.19Å; C213-H218 WeakPolarHBondContact CB-O 3.04Å; C213-H218 PolarHBondContact N-O 2.88Å; C216-H218 PolarHBondContact O-N 3.36Å; C216-H218 WeakPolarHBondContact SG-CB 3.47Å; C216-H218 PolarHBondContact SG-N 3.36Å; H218-L220 PolarHBondContact O-N 2.92Å
219D92.8Very high84.7Confident81 Ų8162.9 Ų62.943%0.43334%0.34SS..BIsolated β-bridgetrans-58.4133.1-180-75-4.1000111.7H210H210-D219 HydrophobicContact CB-CB 3.59Å; H210-D219 VanDerWaalsContact CB-CG 3.49Å; H210-D219 IonicContact CD2-OD2 3.48Å; H210-D219 IonicContact CG-OD2 3.41Å
220L93.7Very high82.9Confident0 Ų059.3 Ų59.30%034%0.341CS..PPolyproline II helixtrans-83.8139.7172.9-62.3175.9000110.3Q184 T185 C186 Y193 C198 H210 I211 C213 H218Q184-L220 HydrophobicContact CB-CB 4.09Å; Q184-L220 HydrophobicContact CB-CD1 3.84Å; Q184-L220 HydrophobicContact CB-CG 4.46Å; Q184-L220 HydrophobicContact CG-CD1 4.47Å; T185-L220 CarbonylContact O-C 3.56Å; T185-L220 WeakPolarHBondContact O-CA 3.42Å; C186-L220 HydrophobicContact CB-CD2 3.54Å; Y193-L220 HydrophobicContact CD2-CD2 4.23Å; C198-L220 HydrophobicContact CB-CD1 3.6Å; H210-L220 PolarHBondContact ND1-O 3.2Å; I211-L220 HydrophobicContact CB-CD1 4.2Å; I211-L220 HydrophobicContact CG2-CD1 3.99Å; I211-L220 WeakPolarHBondContact O-CB 3.27Å; I211-L220 WeakPolarHBondContact O-CG 3.29Å; I211-L220 PolarHBondContact O-N 3.38Å; C213-L220 HydrophobicContact CB-CD2 3.73Å; C213-L220 HydrophobicContact CB-CG 4.26Å; H218-L220 PolarHBondContact O-N 2.92Å
221T91.8Very high80.8Confident35 Ų3564 Ų6422%0.21536%0.36CS..EExtended strand (participates in β ladder)trans-105.2141.7172.8-49.40000108.7T185 S223 L226T185-T221 PolarHBondContact N-O 3.48Å; T185-T221 PolarHBondContact O-N 3.16Å; T221-S223 PolarHBondContact O-N 3.39Å; T221-L226 HydrophobicContact CG2-CD2 4.04Å
222D86.6Confident78Confident48 Ų4874.9 Ų74.926%0.25742%0.417SS..EExtended strand (participates in β ladder)trans-63.6130.5175.1-47.9-34.7000109.8Q184 Y224 N225Q184-D222 PolarHBondContact NE2-OD1 2.79Å; Q184-D222 PolarHBondContact OE1-OD1 2.88Å; D222-Y224 HydrophobicContact CB-CD1 3.65Å; D222-Y224 HydrophobicContact CB-CE1 3.24Å; D222-Y224 HydrophobicContact CB-CG 4.45Å; D222-Y224 PolarHBondContact O-N 3.14Å; D222-Y224 VanDerWaalsContact O-N 3.16Å; D222-Y224 PolarHBondContact OD2-OH 3.09Å; D222-N225 PolarHBondContact O-N 2.92Å; D222-N225 VanDerWaalsContact O-N 3.09Å
223S81.9Confident77.3Confident20 Ų2075.9 Ų75.914%0.1442%0.42CS..G310 helixtrans-62.8-26.3-171.6-59.80000113.1G182 T183 T185 T221 N225 L226G182-S223 PolarHBondContact O-OG 2.81Å; T183-S223 VanDerWaalsContact C-OG 3.24Å; T183-S223 WeakPolarHBondContact O-CB 3.38Å; T183-S223 PolarHBondContact O-N 3.18Å; T183-S223 PolarHBondContact O-OG 3.23Å; T183-S223 VanDerWaalsContact O-OG 3.06Å; T185-S223 PolarHBondContact OG1-OG 3.13Å; T221-S223 PolarHBondContact O-N 3.39Å; S223-N225 VanDerWaalsContact C-N 3.26Å; S223-N225 PolarHBondContact O-N 3.47Å; S223-L226 PolarHBondContact O-N 3.42Å
224Y76.4Confident76.5Confident179 Ų17979.9 Ų79.970%0.70244%0.442SS*.G310 helixtrans-72.9-17.5179.466.4-98.9000113.5D222 L226D222-Y224 HydrophobicContact CB-CD1 3.65Å; D222-Y224 HydrophobicContact CB-CE1 3.24Å; D222-Y224 HydrophobicContact CB-CG 4.45Å; D222-Y224 PolarHBondContact O-N 3.14Å; D222-Y224 VanDerWaalsContact O-N 3.16Å; D222-Y224 PolarHBondContact OD2-OH 3.09Å; Y224-L226 PolarHBondContact O-N 2.96Å
225N72.8Confident75.5Confident95 Ų9582.3 Ų82.351%0.50845%0.454SS..G310 helixtrans-830.4175.2-69-42.5000112.5D222 S223D222-N225 PolarHBondContact O-N 2.92Å; D222-N225 VanDerWaalsContact O-N 3.09Å; S223-N225 VanDerWaalsContact C-N 3.26Å; S223-N225 PolarHBondContact O-N 3.47Å
226L77.5Confident74.5Confident13 Ų1378.3 Ų78.37%0.06844%0.442CS..SBendtrans-104.4141.6-175-58.5178.5000111Q166 L168 T185 L187 T221 S223 Y224 V228Q166-L226 HydrophobicContact CB-CD2 4.31Å; L168-L226 HydrophobicContact CD1-CD1 3.92Å; L168-L226 HydrophobicContact CG-CD1 4.14Å; T185-L226 HydrophobicContact CG2-CD1 3.49Å; T185-L226 VanDerWaalsContact CG2-CD1 3.49Å; L187-L226 HydrophobicContact CD1-CD2 4.04Å; L187-L226 HydrophobicContact CD2-CD1 3.82Å; L187-L226 HydrophobicContact CD2-CD2 3.91Å; L187-L226 HydrophobicContact CG-CD2 4.4Å; T221-L226 HydrophobicContact CG2-CD2 4.04Å; S223-L226 PolarHBondContact O-N 3.42Å; Y224-L226 PolarHBondContact O-N 2.96Å; L226-V228 PolarHBondContact O-N 3.49Å
227S67.5Low73.4Confident82 Ų8279.9 Ų79.957%0.57345%0.448SS*.  trans-71.2100.8170.2-60.10000109.4S229S227-S229 PolarHBondContact O-N 3.09Å
228V62.9Low72.3Confident71 Ų7182.5 Ų82.543%0.4345%0.449SS..  trans-88.2100.2173.8-177.70000108.5F173 L226 G230F173-V228 HydrophobicContact CD1-CG1 4.39Å; F173-V228 HydrophobicContact CD2-CG1 4.34Å; F173-V228 HydrophobicContact CE1-CG1 3.59Å; F173-V228 HydrophobicContact CE1-CG2 4.42Å; F173-V228 HydrophobicContact CE2-CG1 3.53Å; F173-V228 HydrophobicContact CZ-CB 4.47Å; F173-V228 HydrophobicContact CZ-CG1 3.11Å; L226-V228 PolarHBondContact O-N 3.49Å; V228-G230 PolarHBondContact O-N 2.84Å
229S58.2Low70.9Confident63 Ų6385.5 Ų85.544%0.44147%0.468SS..  trans-83.9100.3167.350.50000108.6S227S227-S229 PolarHBondContact O-N 3.09Å
230G50.5Low69.2Low58 Ų5885.8 Ų85.860%0.59847%0.47SS*.  trans-65.1133159.300000108.4V228 L232V228-G230 PolarHBondContact O-N 2.84Å; G230-L232 PolarHBondContact O-N 3Å
231K44.5Very low67.2Low205 Ų20593 Ų9389%0.89151%0.51SS*.  trans-63.9118.5158.5-74.5-177.6177.4177.10106.1
232L35.2Very low64.9Low247 Ų24798.3 Ų98.3100%1.29354%0.536SS*.  trans-65.40159.5-79.3165.2000108.9G230G230-L232 PolarHBondContact O-N 3Å

Retrieved 232 of 232 residues in 130.7 ms (Link to these results)

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