A0A087WQT0_MOUSE Loading...

non-specific serine/threonine protein kinase

AlphaFold DB , UniProt , Accession A0A087WQT0, Species MOUSE (Mus musculus, Mouse), Gene Stk16, Length 219 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
1M33.1Very low42.8Very low239 Ų239124.9 Ų124.9100%1.17776%0.761SS**  0107.60-74.9173.9-174.800107.1H3M1-H3 PolarHBondContact O-N 2.92Å
2G35.3Very low46.9Very low80 Ų80120.4 Ų120.483%0.82573%0.734SS**  trans-72.5121.5-175.800000110.7A4G2-A4 PolarHBondContact O-N 3.37Å; G2-A4 VanDerWaalsContact O-N 3.16Å
3H32.7Very low50.4Low184 Ų184113.9 Ų113.985%0.85269%0.694SS**  trans-73.4103.2164.2-82.5-86000107.8M1 L5M1-H3 PolarHBondContact O-N 2.92Å; H3-L5 PolarHBondContact O-N 2.7Å
4A36.4Very low53.6Low99 Ų99112.4 Ų112.482%0.81868%0.679SS**  trans-58.5107164.100000108G2 C6G2-A4 PolarHBondContact O-N 3.37Å; G2-A4 VanDerWaalsContact O-N 3.16Å; A4-C6 PolarHBondContact O-N 2.83Å; A4-C6 VanDerWaalsContact O-N 3.15Å
5L33.3Very low56.4Low163 Ų163105 Ų10585%0.85363%0.634SS**  trans-62.1114.2169.1-81.5156.2000107.6H3 V7H3-L5 PolarHBondContact O-N 2.7Å; L5-V7 PolarHBondContact O-N 3.26Å
6C32.4Very low58.7Low90 Ų90104.6 Ų104.661%0.60863%0.627SS**  trans-53119.9173.8-177.40000109.8A4 C8A4-C6 PolarHBondContact O-N 2.83Å; A4-C6 VanDerWaalsContact O-N 3.15Å; C6-C8 PolarHBondContact O-N 2.9Å; C6-C8 VanDerWaalsContact O-N 3.1Å
7V43.1Very low60.8Low117 Ų117108.1 Ų108.171%0.70964%0.642SS**G310 helixtrans-68.2-4.6-177.8178.80000112.6L5 S9L5-V7 PolarHBondContact O-N 3.26Å; V7-S9 PolarHBondContact O-N 2.88Å
8C38.9Very low62.8Low120 Ų120107.4 Ų107.481%0.81163%0.629SS**G310 helixtrans-82.95.7-171.8-58.70000116.1C6C6-C8 PolarHBondContact O-N 2.9Å; C6-C8 VanDerWaalsContact O-N 3.1Å
9S41.8Very low64.6Low110 Ų110109.9 Ų109.977%0.76963%0.627SS**G310 helixtrans-109.64.5-178.958.70000115.2V7 G11V7-S9 PolarHBondContact O-N 2.88Å; S9-G11 PolarHBondContact O-N 2.98Å
10R58.8Low66.3Low126 Ų126104.9 Ų104.948%0.47560%0.597SS.*SBendtrans-76.8113.4172-70.6-177.8-177.3-167.31.1109.2T12 L21 F22R10-T12 PolarHBondContact O-N 2.63Å; R10-L21 HydrophobicContact CB-CD1 3.65Å; R10-L21 HydrophobicContact CB-CG 4.33Å; R10-F22 WeakPolarHBondContact CD-O 3.36Å
11G84.8Confident67.8Low46 Ų46101.4 Ų101.447%0.47458%0.577SS.*  trans-56.7128.3-179.600000111.3S9 F22S9-G11 PolarHBondContact O-N 2.98Å; G11-F22 WeakPolarHBondContact O-CB 3.35Å; G11-F22 PolarHBondContact O-N 2.98Å
12T91.9Very high70.8Confident71 Ų7193.5 Ų93.544%0.43654%0.536SS..EExtended strand (participates in β ladder)trans-96.8140.1171.1-58.40000108.9R10 R19 Y20 L40R10-T12 PolarHBondContact O-N 2.63Å; T12-R19 HydrophobicContact CG2-CB 3.9Å; T12-R19 HydrophobicContact CG2-CG 4.27Å; T12-Y20 CarbonylContact C-O 3.55Å; T12-Y20 WeakPolarHBondContact CA-O 3.13Å; T12-Y20 WeakPolarHBondContact CG2-O 3.47Å; T12-L40 HydrophobicContact CG2-CD1 4.44Å
13V93.3Very high73.7Confident36 Ų3691.1 Ų91.122%0.21851%0.506CS..EExtended strand (participates in β ladder)trans-119.5156.5174.6-58.50000111.2R19 Y20 L48 W95V13-R19 WeakPolarHBondContact O-CA 3.16Å; V13-Y20 PolarHBondContact N-O 3.25Å; V13-Y20 PolarHBondContact O-N 3.22Å; V13-L48 HydrophobicContact CG2-CD2 4.03Å; V13-W95 HydrophobicContact CB-CH2 3.76Å; V13-W95 HydrophobicContact CB-CZ3 3.65Å; V13-W95 HydrophobicContact CG1-CH2 3.63Å; V13-W95 HydrophobicContact CG1-CZ3 4.03Å; V13-W95 HydrophobicContact CG2-CH2 4.49Å; V13-W95 HydrophobicContact CG2-CZ3 4.05Å
14I94.5Very high76.7Confident93 Ų9387.4 Ų87.448%0.47749%0.489SS..EExtended strand (participates in β ladder)trans-119.2123.5179.8-56.6176.5000110K18 R19 K86I14-K18 WeakPolarHBondContact CA-O 3.26Å; I14-R19 HydrophobicContact CG1-CG 4.24Å; I14-K86 WeakPolarHBondContact O-CE 3.41Å; I14-K86 PolarHBondContact O-NZ 3.43Å
15I95.3Very high79.6Confident1 Ų187.2 Ų87.21%0.00547%0.469CS..EExtended strand (participates in β ladder)trans-133.6126.9176-50.7175.3000106.8N17 K18 Y20 L48 A82 W95 L97I15-N17 VanDerWaalsContact C-N 3.29Å; I15-N17 PolarHBondContact O-N 3.01Å; I15-K18 PolarHBondContact N-O 2.78Å; I15-K18 WeakPolarHBondContact O-CB 3.41Å; I15-K18 PolarHBondContact O-N 3.47Å; I15-Y20 HydrophobicContact CB-CD2 4.3Å; I15-Y20 HydrophobicContact CB-CE2 3.85Å; I15-Y20 HydrophobicContact CD1-CD2 4.43Å; I15-Y20 HydrophobicContact CG1-CD2 4.32Å; I15-Y20 HydrophobicContact CG1-CE2 4.35Å; I15-L48 HydrophobicContact CD1-CD1 3.65Å; I15-L48 HydrophobicContact CD1-CD2 4.49Å; I15-A82 HydrophobicContact CG2-CB 3.55Å; I15-W95 HydrophobicContact CD1-CE3 3.8Å; I15-W95 HydrophobicContact CD1-CZ3 4.32Å; I15-W95 HydrophobicContact CG1-CE3 3.84Å; I15-W95 HydrophobicContact CG1-CZ3 4.08Å; I15-L97 HydrophobicContact CD1-CB 4.33Å; I15-L97 HydrophobicContact CD1-CD1 4.24Å
16D94.1Very high82.5Confident99 Ų9982.8 Ų82.853%0.52945%0.446SS..THydrogen-bonded Turntrans46.948.4-177.4-59.9-11.7000113.7K18 A82D16-K18 PolarHBondContact O-N 3.3Å; D16-A82 WeakPolarHBondContact OD2-CB 3.49Å
17N94.2Very high85.2Confident163 Ų16379.8 Ų79.887%0.87243%0.431SS*.THydrogen-bonded Turntrans59.813.4-178-58.7-34000115.7I15I15-N17 VanDerWaalsContact C-N 3.29Å; I15-N17 PolarHBondContact O-N 3.01Å
18K96.9Very high87.4Confident96 Ų9680.2 Ų80.242%0.41743%0.425SS..EExtended strand (participates in β ladder)trans-106.8142.2175.4-67.5164.9167.4-159.70110.4I14 I15 D16 Y20 H41I14-K18 WeakPolarHBondContact CA-O 3.26Å; I15-K18 PolarHBondContact N-O 2.78Å; I15-K18 WeakPolarHBondContact O-CB 3.41Å; I15-K18 PolarHBondContact O-N 3.47Å; D16-K18 PolarHBondContact O-N 3.3Å; K18-Y20 HydrophobicContact CB-CE2 3.67Å; K18-Y20 WeakPolarHBondContact O-CD2 3.4Å; K18-Y20 WeakPolarHBondContact O-CE2 3.47Å; K18-H41 WeakPolarHBondContact CD-NE2 3.5Å; K18-H41 PolarHBondContact NZ-NE2 3.43Å
19R96.9Very high89.1Confident156 Ų15676.2 Ų76.259%0.58940%0.404SS*.EExtended strand (participates in β ladder)trans-93.1135.3178.4-66.3-171.2-64.5-174.40.1110.8T12 V13 I14 L40T12-R19 HydrophobicContact CG2-CB 3.9Å; T12-R19 HydrophobicContact CG2-CG 4.27Å; V13-R19 WeakPolarHBondContact O-CA 3.16Å; I14-R19 HydrophobicContact CG1-CG 4.24Å; R19-L40 HydrophobicContact CB-CB 4.31Å; R19-L40 HydrophobicContact CB-CD1 4.04Å; R19-L40 HydrophobicContact CB-CG 4.49Å; R19-L40 PolarHBondContact O-N 2.83Å
20Y97.6Very high90.8Very high8 Ų874.7 Ų74.73%0.03141%0.406CS..EExtended strand (participates in β ladder)trans-126.6127.8176.3-57.6-94.3000109.7T12 V13 I15 K18 V37 E38 H41 Y46 L97T12-Y20 CarbonylContact C-O 3.55Å; T12-Y20 WeakPolarHBondContact CA-O 3.13Å; T12-Y20 WeakPolarHBondContact CG2-O 3.47Å; V13-Y20 PolarHBondContact N-O 3.25Å; V13-Y20 PolarHBondContact O-N 3.22Å; I15-Y20 HydrophobicContact CB-CD2 4.3Å; I15-Y20 HydrophobicContact CB-CE2 3.85Å; I15-Y20 HydrophobicContact CD1-CD2 4.43Å; I15-Y20 HydrophobicContact CG1-CD2 4.32Å; I15-Y20 HydrophobicContact CG1-CE2 4.35Å; K18-Y20 HydrophobicContact CB-CE2 3.67Å; K18-Y20 WeakPolarHBondContact O-CD2 3.4Å; K18-Y20 WeakPolarHBondContact O-CE2 3.47Å; Y20-V37 HydrophobicContact CD1-CG2 4.08Å; Y20-V37 HydrophobicContact CG-CG2 4.31Å; Y20-E38 CarbonylContact C-O 3.18Å; Y20-E38 VanDerWaalsContact CA-O 3.24Å; Y20-E38 WeakPolarHBondContact CA-O 3.43Å; Y20-H41 AromaticContact CE1-CE1 3.78Å; Y20-H41 AromaticContact CZ-CE1 3.81Å; Y20-Y46 HydrophobicContact CD1-CD2 4.02Å; Y20-Y46 HydrophobicContact CD1-CE2 4.44Å; Y20-Y46 AromaticContact CE1-CD2 3.84Å; Y20-Y46 HydrophobicContact CE1-CD2 3.84Å; Y20-Y46 AromaticContact CE1-CE2 3.92Å; Y20-Y46 HydrophobicContact CE1-CE2 3.92Å; Y20-Y46 HydrophobicContact CE1-CG 4.41Å; Y20-L97 HydrophobicContact CD1-CD1 4.42Å; Y20-L97 HydrophobicContact CD1-CD2 4.43Å; Y20-L97 HydrophobicContact CE1-CD1 4.34Å; Y20-L97 HydrophobicContact CE1-CD2 3.6Å; Y20-L97 HydrophobicContact CE2-CD2 4.15Å; Y20-L97 VanDerWaalsContact CZ-CD2 3.42Å; Y20-L97 VanDerWaalsContact OH-CD2 3.31Å; Y20-L97 WeakPolarHBondContact OH-CD2 3.04Å
21L97.7Very high91.9Very high33 Ų3375.7 Ų75.717%0.17341%0.414CS..EExtended strand (participates in β ladder)trans-89.8126.7179-177.966000109.6R10 V23 V37 E38 L40R10-L21 HydrophobicContact CB-CD1 3.65Å; R10-L21 HydrophobicContact CB-CG 4.33Å; L21-V23 PolarHBondContact O-N 3.23Å; L21-V37 CarbonylContact O-C 3.58Å; L21-V37 WeakPolarHBondContact O-CA 3.25Å; L21-E38 PolarHBondContact N-O 2.94Å; L21-E38 PolarHBondContact O-N 3.25Å; L21-L40 HydrophobicContact CB-CD1 4.45Å; L21-L40 HydrophobicContact CB-CD2 3.84Å; L21-L40 HydrophobicContact CB-CG 4.16Å; L21-L40 HydrophobicContact CD2-CD2 4.37Å
22F97Very high92.1Very high72 Ų7274.6 Ų74.632%0.31640%0.398SS..EExtended strand (participates in β ladder)trans-62.1132.2170.8173.5-94.6000111.2R10 G11 Q24 D35R10-F22 WeakPolarHBondContact CD-O 3.36Å; G11-F22 WeakPolarHBondContact O-CB 3.35Å; G11-F22 PolarHBondContact O-N 2.98Å; F22-Q24 VanDerWaalsContact CZ-C 3.47Å; F22-Q24 VanDerWaalsContact CZ-CA 3.5Å; F22-D35 HydrophobicContact CD2-CB 4Å; F22-D35 HydrophobicContact CE2-CB 3.92Å
23V97.1Very high92.2Very high31 Ų3174.1 Ų74.119%0.18839%0.389CS..EExtended strand (participates in β ladder)trans-107.5-60.9178-176.90000110.3L21 L36 E38 F45L21-V23 PolarHBondContact O-N 3.23Å; V23-L36 HydrophobicContact CB-CB 4.24Å; V23-L36 HydrophobicContact CB-CD2 4.11Å; V23-L36 HydrophobicContact CB-CG 4.01Å; V23-L36 WeakPolarHBondContact CB-O 3.44Å; V23-L36 HydrophobicContact CG1-CD2 3.91Å; V23-L36 HydrophobicContact CG1-CG 4.38Å; V23-L36 HydrophobicContact CG2-CG 4.38Å; V23-L36 PolarHBondContact N-O 2.73Å; V23-E38 HydrophobicContact CG2-CB 4.04Å; V23-F45 HydrophobicContact CG2-CD1 4.3Å; V23-F45 HydrophobicContact CG2-CE1 3.99Å
24Q95.8Very high92.3Very high106 Ų10674.2 Ų74.250%0.49539%0.39SS..EExtended strand (participates in β ladder)trans-161.1164.8-179.864.3-179.158.400111.2F22 L36F22-Q24 VanDerWaalsContact CZ-C 3.47Å; F22-Q24 VanDerWaalsContact CZ-CA 3.5Å; Q24-L36 HydrophobicContact CG-CB 3.9Å; Q24-L36 HydrophobicContact CG-CD2 3.99Å; Q24-L36 PolarHBondContact N-O 3.05Å; Q24-L36 PolarHBondContact O-N 3.45Å
25K95.8Very high92.4Very high95 Ų9570.3 Ų70.341%0.41337%0.37SS..EExtended strand (participates in β ladder)trans-77.5134.7169.4-171.2173.5178.6-179.80109.9G27 E28K25-G27 WeakPolarHBondContact CE-O 3.46Å; K25-E28 IonicContact NZ-OE2 2.61Å; K25-E28 PolarHBondContact NZ-OE2 3.43Å
26L93.9Very high92.5Very high70 Ų7070.8 Ų70.837%0.36637%0.372SS..EExtended strand (participates in β ladder)trans-97-35.7174.9-67.8176.5000112.1V34 L36 A47 F100L26-V34 WeakPolarHBondContact CA-O 3.41Å; L26-V34 HydrophobicContact CB-CB 4.3Å; L26-V34 HydrophobicContact CB-CG1 4.13Å; L26-V34 WeakPolarHBondContact CB-O 3.18Å; L26-V34 HydrophobicContact CD1-CG1 4.11Å; L26-V34 PolarHBondContact N-O 3.12Å; L26-L36 HydrophobicContact CD1-CB 3.99Å; L26-L36 HydrophobicContact CD1-CD1 4.39Å; L26-L36 HydrophobicContact CD2-CB 3.98Å; L26-L36 HydrophobicContact CG-CB 3.83Å; L26-A47 HydrophobicContact CD1-CB 4.14Å; L26-F100 HydrophobicContact CD1-CD2 3.95Å; L26-F100 HydrophobicContact CD1-CE2 3.95Å; L26-F100 HydrophobicContact CD2-CE2 4.02Å
27G90.1Very high92.7Very high27 Ų2766.2 Ų66.228%0.27835%0.348SS..EExtended strand (participates in β ladder)trans-172170.9-177.600000114.1K25 V34K25-G27 WeakPolarHBondContact CE-O 3.46Å; G27-V34 PolarHBondContact N-O 3.07Å; G27-V34 VanDerWaalsContact N-O 3.15Å; G27-V34 PolarHBondContact O-N 3Å
28E88.6Confident92.9Very high126 Ų12661.3 Ų61.359%0.58932%0.32SS*.EExtended strand (participates in β ladder)trans-142.2130.8174.9177.7171.1-174.800108.6K25 S32 Y33K25-E28 IonicContact NZ-OE2 2.61Å; K25-E28 PolarHBondContact NZ-OE2 3.43Å; E28-S32 WeakPolarHBondContact CA-O 3.43Å; E28-Y33 HydrophobicContact CB-CD1 4.2Å; E28-Y33 VanDerWaalsContact CD-CE1 3.5Å; E28-Y33 HydrophobicContact CG-CD1 3.84Å; E28-Y33 HydrophobicContact CG-CE1 3.75Å; E28-Y33 WeakPolarHBondContact OE1-CE1 3.46Å
29G75.4Confident93Very high36 Ų3656.8 Ų56.837%0.37130%0.3SS..EExtended strand (participates in β ladder)trans-112.6177.8164.700000109.8F31 S32G29-F31 PolarHBondContact O-N 2.87Å; G29-S32 PolarHBondContact N-O 2.88Å; G29-S32 PolarHBondContact O-N 3.4Å
30G76.6Confident93Very high78 Ų7853.1 Ų53.180%0.80429%0.292SS*.THydrogen-bonded Turntrans-51.5-37.4-173.400000115
31F82.9Confident93Very high147 Ų14756.8 Ų56.865%0.64531%0.309SS*.THydrogen-bonded Turntrans-128.311.5-177-52.5-74.9000113.7G29 L52G29-F31 PolarHBondContact O-N 2.87Å; F31-L52 PolarHBondContact O-N 2.86Å
32S89.8Confident93Very high22 Ų2257.8 Ų57.815%0.15432%0.315CS..EExtended strand (participates in β ladder)trans-146.7152-176.573.40000113.6E28 G29 R50E28-S32 WeakPolarHBondContact CA-O 3.43Å; G29-S32 PolarHBondContact N-O 2.88Å; G29-S32 PolarHBondContact O-N 3.4Å; S32-R50 CarbonylContact C-O 3.51Å; S32-R50 WeakPolarHBondContact CA-O 3.46Å; S32-R50 WeakPolarHBondContact CB-O 3.15Å
33Y92.1Very high93Very high62 Ų6256.3 Ų56.324%0.24332%0.319CS..EExtended strand (participates in β ladder)trans-118.2146.6173.8-51.7-81000109.4E28 K49 R50 L52E28-Y33 HydrophobicContact CB-CD1 4.2Å; E28-Y33 VanDerWaalsContact CD-CE1 3.5Å; E28-Y33 HydrophobicContact CG-CD1 3.84Å; E28-Y33 HydrophobicContact CG-CE1 3.75Å; E28-Y33 WeakPolarHBondContact OE1-CE1 3.46Å; Y33-K49 CarbonylContact O-C 3.6Å; Y33-K49 WeakPolarHBondContact O-CA 3.41Å; Y33-R50 PolarHBondContact N-O 3.11Å; Y33-R50 PolarHBondContact O-N 3.05Å; Y33-L52 HydrophobicContact CE2-CD1 3.77Å; Y33-L52 HydrophobicContact CE2-CD2 4.13Å; Y33-L52 HydrophobicContact CE2-CG 3.89Å
34V95.8Very high93Very high38 Ų3860.3 Ų60.323%0.2334%0.336CS..EExtended strand (participates in β ladder)trans-119.8121.2171.5-171.30000108.3L26 G27 A47 L48 K49L26-V34 WeakPolarHBondContact CA-O 3.41Å; L26-V34 HydrophobicContact CB-CB 4.3Å; L26-V34 HydrophobicContact CB-CG1 4.13Å; L26-V34 WeakPolarHBondContact CB-O 3.18Å; L26-V34 HydrophobicContact CD1-CG1 4.11Å; L26-V34 PolarHBondContact N-O 3.12Å; G27-V34 PolarHBondContact N-O 3.07Å; G27-V34 VanDerWaalsContact N-O 3.15Å; G27-V34 PolarHBondContact O-N 3Å; V34-A47 HydrophobicContact CG1-CB 4.05Å; V34-L48 WeakPolarHBondContact CA-O 3.49Å; V34-K49 HydrophobicContact CG2-CB 4.42Å; V34-K49 HydrophobicContact CG2-CG 4.3Å
35D97.3Very high93.1Very high10 Ų1059.7 Ų59.75%0.05333%0.332CS..EExtended strand (participates in β ladder)trans-111.8141.7177.6-61.8-45.9000110.6F22 V37 L48 R50F22-D35 HydrophobicContact CD2-CB 4Å; F22-D35 HydrophobicContact CE2-CB 3.92Å; D35-V37 HydrophobicContact CB-CG1 4.35Å; D35-L48 PolarHBondContact N-O 2.89Å; D35-L48 PolarHBondContact O-N 2.95Å; D35-R50 IonicContact OD1-NH2 3.61Å; D35-R50 IonicContact OD2-CZ 2.73Å; D35-R50 IonicContact OD2-NE 3.76Å; D35-R50 PolarHBondContact OD2-NE 3.03Å; D35-R50 IonicContact OD2-NH2 2.74Å; D35-R50 PolarHBondContact OD2-NH2 3.23Å
36L97.9Very high93.3Very high12 Ų1256 Ų566%0.06332%0.315CS..EExtended strand (participates in β ladder)trans-79.2125.1165.2-176.863.1000108.3V23 Q24 L26 F45 F100V23-L36 HydrophobicContact CB-CB 4.24Å; V23-L36 HydrophobicContact CB-CD2 4.11Å; V23-L36 HydrophobicContact CB-CG 4.01Å; V23-L36 WeakPolarHBondContact CB-O 3.44Å; V23-L36 HydrophobicContact CG1-CD2 3.91Å; V23-L36 HydrophobicContact CG1-CG 4.38Å; V23-L36 HydrophobicContact CG2-CG 4.38Å; V23-L36 PolarHBondContact N-O 2.73Å; Q24-L36 HydrophobicContact CG-CB 3.9Å; Q24-L36 HydrophobicContact CG-CD2 3.99Å; Q24-L36 PolarHBondContact N-O 3.05Å; Q24-L36 PolarHBondContact O-N 3.45Å; L26-L36 HydrophobicContact CD1-CB 3.99Å; L26-L36 HydrophobicContact CD1-CD1 4.39Å; L26-L36 HydrophobicContact CD2-CB 3.98Å; L26-L36 HydrophobicContact CG-CB 3.83Å; L36-F45 HydrophobicContact CD1-CB 3.94Å; L36-F45 HydrophobicContact CD1-CD1 4.08Å; L36-F45 HydrophobicContact CD1-CG 4.37Å; L36-F45 HydrophobicContact CD2-CD1 4.29Å; L36-F45 HydrophobicContact CG-CD1 4.14Å; L36-F100 HydrophobicContact CD1-CB 4.08Å; L36-F100 HydrophobicContact CD1-CD1 3.71Å; L36-F100 HydrophobicContact CD1-CD2 3.66Å; L36-F100 HydrophobicContact CD1-CE1 3.99Å; L36-F100 HydrophobicContact CD1-CE2 3.97Å; L36-F100 HydrophobicContact CD1-CG 3.52Å; L36-F100 HydrophobicContact CD1-CZ 4.12Å
37V98.4Very high93.5Very high3 Ų353.3 Ų53.32%0.01830%0.303CS..EExtended strand (participates in β ladder)trans-128.6147.7176.9-54.40000110.8Y20 L21 D35 F45 Y46 L48 L97Y20-V37 HydrophobicContact CD1-CG2 4.08Å; Y20-V37 HydrophobicContact CG-CG2 4.31Å; L21-V37 CarbonylContact O-C 3.58Å; L21-V37 WeakPolarHBondContact O-CA 3.25Å; D35-V37 HydrophobicContact CB-CG1 4.35Å; V37-F45 CarbonylContact O-C 3.51Å; V37-F45 WeakPolarHBondContact O-CA 3.43Å; V37-Y46 PolarHBondContact N-O 3.23Å; V37-Y46 PolarHBondContact O-N 3.08Å; V37-L48 HydrophobicContact CG1-CB 4Å; V37-L48 HydrophobicContact CG1-CD2 4.15Å; V37-L48 HydrophobicContact CG2-CB 4.19Å; V37-L97 HydrophobicContact CG2-CD1 3.99Å
38E98.4Very high93.8Very high60 Ų6052.1 Ų52.128%0.2829%0.29SS..EExtended strand (participates in β ladder)trans-105.4126.6175.9-174.9-174.5165.200109.6Y20 L21 V23 L40 H44 F45Y20-E38 CarbonylContact C-O 3.18Å; Y20-E38 VanDerWaalsContact CA-O 3.24Å; Y20-E38 WeakPolarHBondContact CA-O 3.43Å; L21-E38 PolarHBondContact N-O 2.94Å; L21-E38 PolarHBondContact O-N 3.25Å; V23-E38 HydrophobicContact CG2-CB 4.04Å; E38-L40 PolarHBondContact O-N 2.71Å; E38-H44 CarbonylContact C-O 3.43Å; E38-H44 WeakPolarHBondContact CA-O 3.47Å; E38-F45 HydrophobicContact CB-CD1 4.13Å; E38-F45 HydrophobicContact CB-CE1 3.98Å; E38-F45 HydrophobicContact CG-CD1 4.47Å; E38-F45 HydrophobicContact CG-CE1 4.17Å
39G98.1Very high94.2Very high0 Ų047.6 Ų47.60%027%0.269CS..EExtended strand (participates in β ladder)trans-70.2111.5173.800000110.6H41 D42 G43 H44G39-H41 PolarHBondContact O-N 3.38Å; G39-D42 WeakPolarHBondContact CA-OD1 3.38Å; G39-D42 PolarHBondContact O-N 3.37Å; G39-D42 VanDerWaalsContact O-OD1 3.12Å; G39-G43 WeakPolarHBondContact O-CA 3.43Å; G39-G43 PolarHBondContact O-N 3.1Å; G39-H44 PolarHBondContact N-O 3.02Å
40L97.5Very high95.1Very high80 Ų8048.6 Ų48.642%0.41926%0.261SS..THydrogen-bonded Turntrans-69.3-5.5-179.7-64.3-176.5000113.9T12 R19 L21 E38T12-L40 HydrophobicContact CG2-CD1 4.44Å; R19-L40 HydrophobicContact CB-CB 4.31Å; R19-L40 HydrophobicContact CB-CD1 4.04Å; R19-L40 HydrophobicContact CB-CG 4.49Å; R19-L40 PolarHBondContact O-N 2.83Å; L21-L40 HydrophobicContact CB-CD1 4.45Å; L21-L40 HydrophobicContact CB-CD2 3.84Å; L21-L40 HydrophobicContact CB-CG 4.16Å; L21-L40 HydrophobicContact CD2-CD2 4.37Å; E38-L40 PolarHBondContact O-N 2.71Å
41H96.4Very high96Very high84 Ų8445.9 Ų45.939%0.38923%0.228SC..THydrogen-bonded Turntrans-97.4-20.3-179.363.2-76.4000112.8K18 Y20 G39K18-H41 WeakPolarHBondContact CD-NE2 3.5Å; K18-H41 PolarHBondContact NZ-NE2 3.43Å; Y20-H41 AromaticContact CE1-CE1 3.78Å; Y20-H41 AromaticContact CZ-CE1 3.81Å; G39-H41 PolarHBondContact O-N 3.38Å
42D97.6Very high96.4Very high55 Ų5540.7 Ų40.729%0.29421%0.207SC..THydrogen-bonded Turntrans-139.1-9.9-17465.4-9.5000114.3G39 H44 Y46G39-D42 WeakPolarHBondContact CA-OD1 3.38Å; G39-D42 PolarHBondContact O-N 3.37Å; G39-D42 VanDerWaalsContact O-OD1 3.12Å; D42-H44 VanDerWaalsContact CG-ND1 3.27Å; D42-H44 PolarHBondContact O-N 2.94Å; D42-H44 PolarHBondContact OD1-N 3.34Å; D42-H44 VanDerWaalsContact OD1-N 3.15Å; D42-H44 IonicContact OD2-CE1 3.14Å; D42-H44 IonicContact OD2-CG 3.11Å; D42-H44 IonicContact OD2-ND1 3.94Å; D42-H44 PolarHBondContact OD2-ND1 3.23Å; D42-Y46 PolarHBondContact OD2-OH 3.49Å
43G97.5Very high96.6Very high40 Ų4039.9 Ų39.941%0.41220%0.201SC..  trans72.15.4-177.800000114.3G39G39-G43 WeakPolarHBondContact O-CA 3.43Å; G39-G43 PolarHBondContact O-N 3.1Å
44H97.9Very high96.5Very high115 Ų11543.8 Ų43.853%0.53222%0.221SC..  trans-81.5149.8-180-64.7124.4000111.5E38 G39 D42 Y46E38-H44 CarbonylContact C-O 3.43Å; E38-H44 WeakPolarHBondContact CA-O 3.47Å; G39-H44 PolarHBondContact N-O 3.02Å; D42-H44 VanDerWaalsContact CG-ND1 3.27Å; D42-H44 PolarHBondContact O-N 2.94Å; D42-H44 PolarHBondContact OD1-N 3.34Å; D42-H44 VanDerWaalsContact OD1-N 3.15Å; D42-H44 IonicContact OD2-CE1 3.14Å; D42-H44 IonicContact OD2-CG 3.11Å; D42-H44 IonicContact OD2-ND1 3.94Å; D42-H44 PolarHBondContact OD2-ND1 3.23Å; H44-Y46 HydrophobicContact CB-CE2 3.71Å; H44-Y46 VanDerWaalsContact O-CD2 3.28Å; H44-Y46 WeakPolarHBondContact O-CD2 3.44Å; H44-Y46 VanDerWaalsContact O-CE2 3.32Å; H44-Y46 WeakPolarHBondContact O-CE2 3.5Å
45F98.3Very high96.3Very high94 Ų9448 Ų4841%0.41224%0.239SC..EExtended strand (participates in β ladder)trans-90.2143.1173-68-78.1000111.7V23 L36 V37 E38 F100V23-F45 HydrophobicContact CG2-CD1 4.3Å; V23-F45 HydrophobicContact CG2-CE1 3.99Å; L36-F45 HydrophobicContact CD1-CB 3.94Å; L36-F45 HydrophobicContact CD1-CD1 4.08Å; L36-F45 HydrophobicContact CD1-CG 4.37Å; L36-F45 HydrophobicContact CD2-CD1 4.29Å; L36-F45 HydrophobicContact CG-CD1 4.14Å; V37-F45 CarbonylContact O-C 3.51Å; V37-F45 WeakPolarHBondContact O-CA 3.43Å; E38-F45 HydrophobicContact CB-CD1 4.13Å; E38-F45 HydrophobicContact CB-CE1 3.98Å; E38-F45 HydrophobicContact CG-CD1 4.47Å; E38-F45 HydrophobicContact CG-CE1 4.17Å; F45-F100 HydrophobicContact CB-CB 4.04Å; F45-F100 HydrophobicContact CB-CD1 3.77Å; F45-F100 HydrophobicContact CB-CG 4.25Å; F45-F100 WeakPolarHBondContact O-CB 3.41Å; F45-F100 PolarHBondContact O-N 3Å
46Y98.5Very high95.9Very high17 Ų1753.2 Ų53.27%0.06726%0.263CS..EExtended strand (participates in β ladder)trans-135.3150.3-178.5-61.5-87.4000110.5Y20 V37 D42 H44 M81 L97 L98Y20-Y46 HydrophobicContact CD1-CD2 4.02Å; Y20-Y46 HydrophobicContact CD1-CE2 4.44Å; Y20-Y46 AromaticContact CE1-CD2 3.84Å; Y20-Y46 HydrophobicContact CE1-CD2 3.84Å; Y20-Y46 AromaticContact CE1-CE2 3.92Å; Y20-Y46 HydrophobicContact CE1-CE2 3.92Å; Y20-Y46 HydrophobicContact CE1-CG 4.41Å; V37-Y46 PolarHBondContact N-O 3.23Å; V37-Y46 PolarHBondContact O-N 3.08Å; D42-Y46 PolarHBondContact OD2-OH 3.49Å; H44-Y46 HydrophobicContact CB-CE2 3.71Å; H44-Y46 VanDerWaalsContact O-CD2 3.28Å; H44-Y46 WeakPolarHBondContact O-CD2 3.44Å; H44-Y46 VanDerWaalsContact O-CE2 3.32Å; H44-Y46 WeakPolarHBondContact O-CE2 3.5Å; Y46-M81 HydrophobicContact CD1-CG 4.08Å; Y46-M81 HydrophobicContact CE1-CE 4.1Å; Y46-M81 HydrophobicContact CE1-CG 4Å; Y46-M81 HydrophobicContact CE1-SD 4.47Å; Y46-L97 HydrophobicContact CD1-CD1 4.48Å; Y46-L97 HydrophobicContact CD1-CD2 4.35Å; Y46-L97 HydrophobicContact CD1-CG 4.2Å; Y46-L97 HydrophobicContact CG-CD1 4.12Å; Y46-L97 HydrophobicContact CG-CG 4.33Å; Y46-L98 CarbonylContact C-O 3.6Å; Y46-L98 WeakPolarHBondContact CA-O 3.43Å; Y46-L98 WeakPolarHBondContact CB-O 3.45Å
47A98.1Very high95.7Very high13 Ų1358.1 Ų58.111%0.10729%0.285CS..EExtended strand (participates in β ladder)trans-94.4119.6166.600000108.7L26 V34 L98L26-A47 HydrophobicContact CD1-CB 4.14Å; V34-A47 HydrophobicContact CG1-CB 4.05Å; A47-L98 HydrophobicContact CB-CB 4.37Å; A47-L98 PolarHBondContact N-O 3.42Å; A47-L98 PolarHBondContact O-N 2.93Å
48L97.7Very high95.4Very high3 Ų360 Ų602%0.01630%0.295CS..EExtended strand (participates in β ladder)trans-101103.6175.9177.860.9000109.2V13 I15 V34 D35 V37 R50 W95 L97V13-L48 HydrophobicContact CG2-CD2 4.03Å; I15-L48 HydrophobicContact CD1-CD1 3.65Å; I15-L48 HydrophobicContact CD1-CD2 4.49Å; V34-L48 WeakPolarHBondContact CA-O 3.49Å; D35-L48 PolarHBondContact N-O 2.89Å; D35-L48 PolarHBondContact O-N 2.95Å; V37-L48 HydrophobicContact CG1-CB 4Å; V37-L48 HydrophobicContact CG1-CD2 4.15Å; V37-L48 HydrophobicContact CG2-CB 4.19Å; L48-R50 HydrophobicContact CD2-CG 4.26Å; L48-R50 HydrophobicContact CG-CG 3.95Å; L48-W95 HydrophobicContact CD1-CB 4.04Å; L48-W95 HydrophobicContact CD1-CD2 4.38Å; L48-W95 HydrophobicContact CD1-CE3 4.31Å; L48-W95 HydrophobicContact CD1-CG 4.31Å; L48-W95 HydrophobicContact CD2-CE3 4.34Å; L48-L97 HydrophobicContact CB-CD1 4.4Å; L48-L97 HydrophobicContact CD1-CD1 4.29Å
49K96.2Very high95.1Very high30 Ų3058.8 Ų58.813%0.1329%0.289CS..EExtended strand (participates in β ladder)trans-82.8122.6171.5-173.1-174.5-171-171.90108.7Y33 V34 I51 E65 W95 L96 L98Y33-K49 CarbonylContact O-C 3.6Å; Y33-K49 WeakPolarHBondContact O-CA 3.41Å; V34-K49 HydrophobicContact CG2-CB 4.42Å; V34-K49 HydrophobicContact CG2-CG 4.3Å; K49-I51 HydrophobicContact CD-CD1 4.35Å; K49-I51 HydrophobicContact CD-CG1 4.37Å; K49-I51 HydrophobicContact CG-CG1 4.27Å; K49-E65 IonicContact NZ-OE1 3.68Å; K49-E65 PolarHBondContact NZ-OE1 3.36Å; K49-E65 IonicContact NZ-OE2 2.81Å; K49-E65 PolarHBondContact NZ-OE2 2.97Å; K49-W95 CarbonylContact O-C 3.44Å; K49-W95 WeakPolarHBondContact O-CA 3.49Å; K49-L96 HydrophobicContact CB-CB 4.28Å; K49-L96 PolarHBondContact N-O 3.3Å; K49-L96 PolarHBondContact O-N 2.75Å; K49-L98 HydrophobicContact CB-CD1 4.44Å
50R94.7Very high94.9Very high58 Ų5864 Ų6422%0.21931%0.314CS..EExtended strand (participates in β ladder)trans-115.1111.8177.7-57.9-172.8-72.6129.4-2.2108.7S32 Y33 D35 L48 E93 W95S32-R50 CarbonylContact C-O 3.51Å; S32-R50 WeakPolarHBondContact CA-O 3.46Å; S32-R50 WeakPolarHBondContact CB-O 3.15Å; Y33-R50 PolarHBondContact N-O 3.11Å; Y33-R50 PolarHBondContact O-N 3.05Å; D35-R50 IonicContact OD1-NH2 3.61Å; D35-R50 IonicContact OD2-CZ 2.73Å; D35-R50 IonicContact OD2-NE 3.76Å; D35-R50 PolarHBondContact OD2-NE 3.03Å; D35-R50 IonicContact OD2-NH2 2.74Å; D35-R50 PolarHBondContact OD2-NH2 3.23Å; L48-R50 HydrophobicContact CD2-CG 4.26Å; L48-R50 HydrophobicContact CG-CG 3.95Å; R50-E93 IonicContact NH1-OE2 3.82Å; R50-W95 HydrophobicContact CG-CD2 4.44Å; R50-W95 HydrophobicContact CG-CG 4.21Å
51I94.1Very high94.7Very high20 Ų2063.5 Ų63.510%0.10331%0.309CS..EExtended strand (participates in β ladder)trans-97.8122.7179.7-58.4170.2000107.8K49 A62 E93 A94 L96K49-I51 HydrophobicContact CD-CD1 4.35Å; K49-I51 HydrophobicContact CD-CG1 4.37Å; K49-I51 HydrophobicContact CG-CG1 4.27Å; I51-A62 HydrophobicContact CD1-CB 3.74Å; I51-A62 HydrophobicContact CG2-CB 4.44Å; I51-E93 CarbonylContact O-C 3.5Å; I51-E93 WeakPolarHBondContact O-CA 3.38Å; I51-A94 HydrophobicContact CB-CB 4.37Å; I51-A94 PolarHBondContact N-O 3.19Å; I51-A94 PolarHBondContact O-N 3.48Å; I51-L96 HydrophobicContact CD1-CD1 4.01Å
52L92.6Very high94.5Very high38 Ų3859.6 Ų59.620%0.19929%0.292CS..EExtended strand (participates in β ladder)trans-73.7127173.6-63.2-179.3000108.9F31 Y33 E93F31-L52 PolarHBondContact O-N 2.86Å; Y33-L52 HydrophobicContact CE2-CD1 3.77Å; Y33-L52 HydrophobicContact CE2-CD2 4.13Å; Y33-L52 HydrophobicContact CE2-CG 3.89Å; L52-E93 HydrophobicContact CD2-CG 3.98Å
53C93.2Very high94.4Very high6 Ų661 Ų614%0.04130%0.297CS..EExtended strand (participates in β ladder)trans-111.2113.4177.8-560000108.9D58 Q59 H92C53-D58 HydrophobicContact CB-CB 3.89Å; C53-Q59 HydrophobicContact CB-CG 3.64Å; C53-H92 HydrophobicContact CB-CB 4.02Å; C53-H92 PolarHBondContact N-O 2.72Å
54H90.9Very high94.3Very high143 Ų14362.3 Ų62.366%0.66229%0.289SS*.SBendtrans-93.6-33175.3-64-62000111.3D58H54-D58 WeakPolarHBondContact CA-OD2 3.32Å; H54-D58 PolarHBondContact N-OD2 3.32Å
55E90.4Very high94.2Very high128 Ų12857.5 Ų57.560%0.59827%0.267SS*.SBendtrans-127.4167-179-60.4-174.8-178.900111.5Q57 D58E55-Q57 PolarHBondContact O-N 3.39Å; E55-D58 PolarHBondContact N-OD2 3.34Å; E55-D58 PolarHBondContact O-N 2.8Å
56Q90.2Very high94.1Very high118 Ų11853.1 Ų53.155%0.55125%0.248SC*.Hα-helixtrans-59.4-35.7176.2-174.562.624.900111.6D58 Q59 E60Q56-D58 VanDerWaalsContact C-N 3.29Å; Q56-D58 PolarHBondContact O-N 3.42Å; Q56-Q59 WeakPolarHBondContact O-CB 3.33Å; Q56-Q59 PolarHBondContact O-N 2.97Å; Q56-Q59 VanDerWaalsContact O-N 3.14Å; Q56-E60 WeakPolarHBondContact O-CG 3.39Å; Q56-E60 PolarHBondContact O-N 3.37Å
57Q91.9Very high94Very high115 Ų11556 Ų5654%0.53726%0.262SS..Hα-helixtrans-61.2-36.4178.9-173.1173.5-15.300112.2E55 Q59 E60 E61E55-Q57 PolarHBondContact O-N 3.39Å; Q57-Q59 VanDerWaalsContact C-N 3.31Å; Q57-Q59 PolarHBondContact O-N 3.14Å; Q57-E60 PolarHBondContact O-N 3.42Å; Q57-E61 WeakPolarHBondContact O-CG 3.46Å; Q57-E61 PolarHBondContact O-N 3.41Å
58D92.3Very high93.9Very high44 Ų4456.1 Ų56.124%0.23526%0.26CS..Hα-helixtrans-64.6-38.3176.9-57.7-36.4000111.5C53 H54 E55 Q56 E61 A62C53-D58 HydrophobicContact CB-CB 3.89Å; H54-D58 WeakPolarHBondContact CA-OD2 3.32Å; H54-D58 PolarHBondContact N-OD2 3.32Å; E55-D58 PolarHBondContact N-OD2 3.34Å; E55-D58 PolarHBondContact O-N 2.8Å; Q56-D58 VanDerWaalsContact C-N 3.29Å; Q56-D58 PolarHBondContact O-N 3.42Å; D58-E61 PolarHBondContact O-N 3.46Å; D58-A62 WeakPolarHBondContact O-CB 3.49Å; D58-A62 PolarHBondContact O-N 2.8Å
59Q92.6Very high93.8Very high33 Ų3356.1 Ų56.115%0.15426%0.26CS..Hα-helixtrans-67-42176.8-58.6-174.314.900111.1C53 Q56 Q57 A62 Q63C53-Q59 HydrophobicContact CB-CG 3.64Å; Q56-Q59 WeakPolarHBondContact O-CB 3.33Å; Q56-Q59 PolarHBondContact O-N 2.97Å; Q56-Q59 VanDerWaalsContact O-N 3.14Å; Q57-Q59 VanDerWaalsContact C-N 3.31Å; Q57-Q59 PolarHBondContact O-N 3.14Å; Q59-A62 PolarHBondContact O-N 3.02Å; Q59-Q63 WeakPolarHBondContact O-CB 3.4Å; Q59-Q63 PolarHBondContact O-N 2.92Å
60E94Very high93.8Very high110 Ų11062 Ų6251%0.51428%0.281SS..Hα-helixtrans-63.3-41.6176.1-70.2174.8-17300111.6Q56 Q57 Q63 R64Q56-E60 WeakPolarHBondContact O-CG 3.39Å; Q56-E60 PolarHBondContact O-N 3.37Å; Q57-E60 PolarHBondContact O-N 3.42Å; E60-Q63 PolarHBondContact O-N 3.41Å; E60-R64 WeakPolarHBondContact O-CB 3.35Å; E60-R64 PolarHBondContact O-N 3.01Å
61E92.6Very high93.9Very high69 Ų6961.9 Ų61.932%0.32229%0.285SS..Hα-helixtrans-65-43175.7-72.7-167.2164.200112.2Q57 D58 R64 E65 R193Q57-E61 WeakPolarHBondContact O-CG 3.46Å; Q57-E61 PolarHBondContact O-N 3.41Å; D58-E61 PolarHBondContact O-N 3.46Å; E61-R64 PolarHBondContact O-N 2.73Å; E61-E65 PolarHBondContact O-N 2.82Å; E61-R193 IonicContact OE1-CZ 2.82Å; E61-R193 IonicContact OE1-NH2 3.99Å; E61-R193 PolarHBondContact OE1-NH2 3.07Å; E61-R193 IonicContact OE2-NH2 3.68Å
62A94.1Very high94Very high2 Ų261.6 Ų61.62%0.01728%0.283CS..Hα-helixtrans-66.7-38.5176.200000112.6I51 D58 Q59 E65 A66 A94I51-A62 HydrophobicContact CD1-CB 3.74Å; I51-A62 HydrophobicContact CG2-CB 4.44Å; D58-A62 WeakPolarHBondContact O-CB 3.49Å; D58-A62 PolarHBondContact O-N 2.8Å; Q59-A62 PolarHBondContact O-N 3.02Å; A62-E65 PolarHBondContact O-N 3.29Å; A62-A66 PolarHBondContact O-N 3.39Å; A62-A94 HydrophobicContact CB-CB 3.42Å; A62-A94 VanDerWaalsContact CB-CB 3.42Å
63Q95.4Very high94.1Very high86 Ų8669.3 Ų69.340%0.40232%0.318SS..Hα-helixtrans-63.6-45.3173.8-179.5177.4-21.900110.6Q59 E60 E65 A66 E67Q59-Q63 WeakPolarHBondContact O-CB 3.4Å; Q59-Q63 PolarHBondContact O-N 2.92Å; E60-Q63 PolarHBondContact O-N 3.41Å; Q63-E65 VanDerWaalsContact C-N 3.32Å; Q63-E65 PolarHBondContact O-N 3.14Å; Q63-A66 WeakPolarHBondContact O-CB 3.43Å; Q63-A66 PolarHBondContact O-N 2.79Å; Q63-A66 VanDerWaalsContact O-N 3.14Å; Q63-E67 HydrophobicContact CG-CG 4.46Å; Q63-E67 WeakPolarHBondContact CG-OE1 3.3Å; Q63-E67 PolarHBondContact NE2-OE1 3.4Å; Q63-E67 WeakPolarHBondContact O-CG 3.27Å; Q63-E67 PolarHBondContact O-N 2.81Å
64R94.9Very high94.3Very high66 Ų6671.4 Ų71.425%0.24933%0.327CS..Hα-helixtrans-59.2-42.8176.3-171.8-176.167.584.52.3111.4E60 E61 E67 M68 G168 M170E60-R64 WeakPolarHBondContact O-CB 3.35Å; E60-R64 PolarHBondContact O-N 3.01Å; E61-R64 PolarHBondContact O-N 2.73Å; R64-E67 PolarHBondContact O-N 3.23Å; R64-M68 HydrophobicContact CG-CE 4.39Å; R64-M68 WeakPolarHBondContact O-CG 3.37Å; R64-M68 PolarHBondContact O-N 3.15Å; R64-G168 PolarHBondContact NH2-O 3.46Å; R64-M170 PolarHBondContact NH1-O 3.22Å
65E94.6Very high94.7Very high15 Ų1569.3 Ų69.37%0.0733%0.326CS..Hα-helixtrans-59.2-47174.3-173.1-176.8162.600111.2K49 E61 A62 Q63 E67 M68 H69 L96K49-E65 IonicContact NZ-OE1 3.68Å; K49-E65 PolarHBondContact NZ-OE1 3.36Å; K49-E65 IonicContact NZ-OE2 2.81Å; K49-E65 PolarHBondContact NZ-OE2 2.97Å; E61-E65 PolarHBondContact O-N 2.82Å; A62-E65 PolarHBondContact O-N 3.29Å; Q63-E65 VanDerWaalsContact C-N 3.32Å; Q63-E65 PolarHBondContact O-N 3.14Å; E65-E67 VanDerWaalsContact C-N 3.3Å; E65-E67 PolarHBondContact O-N 2.88Å; E65-M68 WeakPolarHBondContact O-CB 3.42Å; E65-M68 PolarHBondContact O-N 3.03Å; E65-H69 PolarHBondContact O-CD2 3.29Å; E65-H69 VanDerWaalsContact O-CD2 3.31Å; E65-H69 PolarHBondContact O-N 3.4Å; E65-H69 VanDerWaalsContact O-N 3.16Å; E65-L96 HydrophobicContact CG-CD2 4.09Å
66A96.4Very high95.1Very high1 Ų163.8 Ų63.81%0.00830%0.301CS..Hα-helixtrans-62-37.3177.100000112.6A62 Q63 H69 R70 L80 Y83 L96A62-A66 PolarHBondContact O-N 3.39Å; Q63-A66 WeakPolarHBondContact O-CB 3.43Å; Q63-A66 PolarHBondContact O-N 2.79Å; Q63-A66 VanDerWaalsContact O-N 3.14Å; A66-H69 PolarHBondContact O-N 3.32Å; A66-R70 WeakPolarHBondContact O-CG 3.47Å; A66-R70 PolarHBondContact O-N 2.85Å; A66-L80 HydrophobicContact CB-CD2 3.92Å; A66-Y83 HydrophobicContact CB-CD2 3.46Å; A66-Y83 VanDerWaalsContact CB-CD2 3.46Å; A66-Y83 HydrophobicContact CB-CE2 3.9Å; A66-Y83 HydrophobicContact CB-CG 3.86Å; A66-L96 HydrophobicContact CB-CD2 4.4Å; A66-L96 HydrophobicContact CB-CG 4.45Å
67E96.3Very high95.5Very high79 Ų7958.5 Ų58.537%0.36928%0.276SS..Hα-helixtrans-65.6-41.8174.1-73.2172.4-17400112Q63 R64 E65 H69 R70 L71Q63-E67 HydrophobicContact CG-CG 4.46Å; Q63-E67 WeakPolarHBondContact CG-OE1 3.3Å; Q63-E67 PolarHBondContact NE2-OE1 3.4Å; Q63-E67 WeakPolarHBondContact O-CG 3.27Å; Q63-E67 PolarHBondContact O-N 2.81Å; R64-E67 PolarHBondContact O-N 3.23Å; E65-E67 VanDerWaalsContact C-N 3.3Å; E65-E67 PolarHBondContact O-N 2.88Å; E67-H69 VanDerWaalsContact C-N 3.3Å; E67-H69 PolarHBondContact O-N 3.33Å; E67-R70 WeakPolarHBondContact O-CB 3.16Å; E67-R70 PolarHBondContact O-N 2.95Å; E67-L71 PolarHBondContact O-N 3.25Å
68M96.3Very high95.8Very high14 Ų1453.3 Ų53.37%0.06925%0.252CS..Hα-helixtrans-57.2-44.3174.8-68.6-56.4108.300111.3R64 E65 R70 L71 F72 Y144 L167 M170R64-M68 HydrophobicContact CG-CE 4.39Å; R64-M68 WeakPolarHBondContact O-CG 3.37Å; R64-M68 PolarHBondContact O-N 3.15Å; E65-M68 WeakPolarHBondContact O-CB 3.42Å; E65-M68 PolarHBondContact O-N 3.03Å; M68-R70 VanDerWaalsContact C-N 3.29Å; M68-R70 PolarHBondContact O-N 3.15Å; M68-L71 HydrophobicContact CE-CD1 4Å; M68-L71 WeakPolarHBondContact O-CB 3.41Å; M68-L71 PolarHBondContact O-N 3.12Å; M68-L71 HydrophobicContact SD-CD1 3.99Å; M68-F72 WeakPolarHBondContact O-CD2 3.41Å; M68-F72 WeakPolarHBondContact O-CE2 3.32Å; M68-Y144 HydrophobicContact CE-CE1 4.01Å; M68-Y144 HydrophobicContact SD-CD1 4.02Å; M68-Y144 HydrophobicContact SD-CE1 3.84Å; M68-L167 HydrophobicContact CB-CB 3.9Å; M68-L167 HydrophobicContact CB-CD1 4.24Å; M68-M170 HydrophobicContact CB-SD 4.29Å; M68-M170 HydrophobicContact CG-CB 4.21Å; M68-M170 HydrophobicContact SD-CB 4.18Å
69H96.6Very high96Very high3 Ų358.4 Ų58.41%0.01427%0.268CS..Hα-helixtrans-61.2-36.4175.4-80.4-80.8000113.2E65 A66 E67 L71 F72 L78 L80 L167E65-H69 PolarHBondContact O-CD2 3.29Å; E65-H69 VanDerWaalsContact O-CD2 3.31Å; E65-H69 PolarHBondContact O-N 3.4Å; E65-H69 VanDerWaalsContact O-N 3.16Å; A66-H69 PolarHBondContact O-N 3.32Å; E67-H69 VanDerWaalsContact C-N 3.3Å; E67-H69 PolarHBondContact O-N 3.33Å; H69-L71 VanDerWaalsContact C-N 3.26Å; H69-L71 PolarHBondContact O-N 3.34Å; H69-F72 PolarHBondContact O-N 3.44Å; H69-L78 PolarHBondContact ND1-O 3.47Å; H69-L80 HydrophobicContact CB-CB 3.58Å; H69-L167 HydrophobicContact CB-CD1 4.33Å
70R96.2Very high96.2Very high153 Ų15358.1 Ų58.158%0.57727%0.268SS*.Hα-helixtrans-71.2-19.7-179.5-71.9169.9174.8165.6-1.2113.2A66 E67 M68 F72 L80A66-R70 WeakPolarHBondContact O-CG 3.47Å; A66-R70 PolarHBondContact O-N 2.85Å; E67-R70 WeakPolarHBondContact O-CB 3.16Å; E67-R70 PolarHBondContact O-N 2.95Å; M68-R70 VanDerWaalsContact C-N 3.29Å; M68-R70 PolarHBondContact O-N 3.15Å; R70-F72 PolarHBondContact O-N 3.4Å; R70-L80 HydrophobicContact CG-CD2 4.05Å
71L96Very high96.4Very high57 Ų5755.9 Ų55.930%0.29826%0.258SS..THydrogen-bonded Turntrans-66.7-23.7177.5-67.9176.7000112.6E67 M68 H69 K142 Y144E67-L71 PolarHBondContact O-N 3.25Å; M68-L71 HydrophobicContact CE-CD1 4Å; M68-L71 WeakPolarHBondContact O-CB 3.41Å; M68-L71 PolarHBondContact O-N 3.12Å; M68-L71 HydrophobicContact SD-CD1 3.99Å; H69-L71 VanDerWaalsContact C-N 3.26Å; H69-L71 PolarHBondContact O-N 3.34Å; L71-K142 HydrophobicContact CB-CD 4.3Å; L71-K142 WeakPolarHBondContact O-CE 3.49Å; L71-K142 PolarHBondContact O-NZ 3.23Å; L71-Y144 HydrophobicContact CD1-CD2 4.22Å; L71-Y144 HydrophobicContact CD1-CE2 3.64Å
72F95.9Very high96.6Very high13 Ų1353 Ų536%0.05725%0.246CC..  trans-118130.1-168.8-54-73.3000112.2M68 H69 R70 I77 A138 I139 K142 L167 M170M68-F72 WeakPolarHBondContact O-CD2 3.41Å; M68-F72 WeakPolarHBondContact O-CE2 3.32Å; H69-F72 PolarHBondContact O-N 3.44Å; R70-F72 PolarHBondContact O-N 3.4Å; F72-I77 HydrophobicContact CB-CB 4.23Å; F72-I77 HydrophobicContact CB-CD1 3.82Å; F72-I77 HydrophobicContact CB-CG2 3.88Å; F72-I77 HydrophobicContact CD1-CD1 3.75Å; F72-I77 HydrophobicContact CD2-CD1 4.42Å; F72-I77 HydrophobicContact CD2-CG2 4.17Å; F72-I77 HydrophobicContact CE1-CD1 4.47Å; F72-I77 HydrophobicContact CG-CD1 3.72Å; F72-I77 HydrophobicContact CG-CG2 4.18Å; F72-A138 WeakPolarHBondContact CE1-O 3.44Å; F72-I139 HydrophobicContact CE1-CB 4.41Å; F72-I139 HydrophobicContact CE1-CG1 4.03Å; F72-I139 HydrophobicContact CE2-CG1 4.38Å; F72-I139 HydrophobicContact CZ-CB 4.38Å; F72-I139 HydrophobicContact CZ-CG1 3.94Å; F72-K142 HydrophobicContact CD1-CD 4.01Å; F72-K142 HydrophobicContact CE1-CB 4.08Å; F72-K142 HydrophobicContact CE1-CD 3.62Å; F72-K142 HydrophobicContact CE1-CG 3.94Å; F72-K142 HydrophobicContact CZ-CB 4.5Å; F72-K142 HydrophobicContact CZ-CD 4.36Å; F72-L167 HydrophobicContact CD2-CD1 4.37Å; F72-M170 HydrophobicContact CE2-CE 4.07Å; F72-M170 HydrophobicContact CE2-SD 4.18Å; F72-M170 HydrophobicContact CZ-CE 4.12Å
73Q95.7Very high96.8Very high201 Ų20154.6 Ų54.694%0.93925%0.252SS*.  trans-121.884.1164.5-173.3176.43.900107.4
74H98.1Very high96.8Very high50 Ų5051.5 Ų51.523%0.23124%0.24CC..  trans-141.6138.8-172.9-170.3-94.7000110.5N76 I77H74-N76 PolarHBondContact CE1-OD1 3.39Å; H74-N76 VanDerWaalsContact CE1-OD1 3.25Å; H74-N76 PolarHBondContact ND1-N 2.99Å; H74-N76 VanDerWaalsContact ND1-N 3.12Å; H74-N76 PolarHBondContact O-N 3.23Å; H74-I77 HydrophobicContact CB-CB 4.27Å; H74-I77 HydrophobicContact CB-CD1 3.96Å; H74-I77 HydrophobicContact CB-CG1 4.11Å; H74-I77 PolarHBondContact O-N 3.21Å; H74-I77 VanDerWaalsContact O-N 3.16Å; H74-I77 VanDerWaalsContact O-O 3.11Å
75P97.6Very high96.8Very high98 Ų9851.9 Ų51.964%0.63625%0.246SC*.THydrogen-bonded Turntrans-62.1-25-177.624.4-35.7000114.1
76N98.7Very high96.6Very high13 Ų1354.2 Ų54.27%0.0726%0.256CS..THydrogen-bonded Turntrans-99.913.3179.1-53.4107.1000114H74 G131 P162 L164H74-N76 PolarHBondContact CE1-OD1 3.39Å; H74-N76 VanDerWaalsContact CE1-OD1 3.25Å; H74-N76 PolarHBondContact ND1-N 2.99Å; H74-N76 VanDerWaalsContact ND1-N 3.12Å; H74-N76 PolarHBondContact O-N 3.23Å; N76-G131 WeakPolarHBondContact CB-O 3.42Å; N76-G131 PolarHBondContact OD1-O 3.14Å; N76-P162 WeakPolarHBondContact CA-O 2.98Å; N76-P162 PolarHBondContact ND2-O 2.83Å; N76-L164 WeakPolarHBondContact O-CB 3.41Å; N76-L164 WeakPolarHBondContact O-CG 3.35Å; N76-L164 PolarHBondContact O-N 3.26Å
77I98.6Very high96.2Very high7 Ų760.9 Ų60.94%0.03629%0.287CS..BIsolated β-bridgetrans-127.4131.1175.1-57.3172.3000108.7F72 H74 R79 A138 I139 L167F72-I77 HydrophobicContact CB-CB 4.23Å; F72-I77 HydrophobicContact CB-CD1 3.82Å; F72-I77 HydrophobicContact CB-CG2 3.88Å; F72-I77 HydrophobicContact CD1-CD1 3.75Å; F72-I77 HydrophobicContact CD2-CD1 4.42Å; F72-I77 HydrophobicContact CD2-CG2 4.17Å; F72-I77 HydrophobicContact CE1-CD1 4.47Å; F72-I77 HydrophobicContact CG-CD1 3.72Å; F72-I77 HydrophobicContact CG-CG2 4.18Å; H74-I77 HydrophobicContact CB-CB 4.27Å; H74-I77 HydrophobicContact CB-CD1 3.96Å; H74-I77 HydrophobicContact CB-CG1 4.11Å; H74-I77 PolarHBondContact O-N 3.21Å; H74-I77 VanDerWaalsContact O-N 3.16Å; H74-I77 VanDerWaalsContact O-O 3.11Å; I77-R79 PolarHBondContact O-N 3.45Å; I77-A138 HydrophobicContact CD1-CB 3.99Å; I77-I139 HydrophobicContact CD1-CD1 4.22Å; I77-I139 HydrophobicContact CD1-CG1 3.76Å; I77-L167 HydrophobicContact CG2-CD1 4.3Å
78L98.2Very high95.2Very high6 Ų667.7 Ų67.73%0.03131%0.31CS..PPolyproline II helixtrans-62.6121.2-177.9-174.663.7000110H69 L98 P99 F101 L155 V163 L164 M165H69-L78 PolarHBondContact ND1-O 3.47Å; L78-L98 HydrophobicContact CD2-CB 4.34Å; L78-L98 HydrophobicContact CD2-CD1 4.03Å; L78-L98 HydrophobicContact CD2-CD2 4.05Å; L78-L98 HydrophobicContact CD2-CG 4.36Å; L78-L98 HydrophobicContact CG-CD2 4.24Å; L78-P99 HydrophobicContact CD1-CG 4.34Å; L78-F101 HydrophobicContact CD1-CD2 4.3Å; L78-F101 HydrophobicContact CD1-CE2 3.53Å; L78-F101 HydrophobicContact CD1-CZ 4.35Å; L78-L155 HydrophobicContact CD1-CD1 4.1Å; L78-L155 HydrophobicContact CD2-CD1 4.13Å; L78-V163 HydrophobicContact CB-CG1 4Å; L78-V163 HydrophobicContact CD1-CG1 4.37Å; L78-L164 VanDerWaalsContact CB-O 3.23Å; L78-L164 WeakPolarHBondContact CB-O 3.37Å; L78-L164 PolarHBondContact N-O 3.04Å; L78-M165 HydrophobicContact CB-CB 4.19Å; L78-M165 HydrophobicContact CD2-CB 3.71Å
79R96.9Very high94.3Very high150 Ų15070.5 Ų70.557%0.56634%0.342SS*.PPolyproline II helixtrans-83.5147.9176.674.1-179.8-165.2-1781.9111.6I77 M81 P99I77-R79 PolarHBondContact O-N 3.45Å; R79-M81 HydrophobicContact CG-SD 4.21Å; R79-M81 VanDerWaalsContact CZ-SD 3.56Å; R79-M81 PolarHBondContact NE-SD 3.07Å; R79-M81 PolarHBondContact NH2-SD 3.37Å; R79-P99 HydrophobicContact CG-CG 3.91Å; R79-P99 VanDerWaalsContact O-CD 3.22Å; R79-P99 WeakPolarHBondContact O-CD 3.38Å
80L97.9Very high93.3Very high28 Ų2875 Ų7515%0.14738%0.38CS..PPolyproline II helixtrans-83.8128.1167.6-178.371.5000110.2A66 H69 R70 A82 L96 L98A66-L80 HydrophobicContact CB-CD2 3.92Å; H69-L80 HydrophobicContact CB-CB 3.58Å; R70-L80 HydrophobicContact CG-CD2 4.05Å; L80-A82 VanDerWaalsContact CD1-O 3.25Å; L80-A82 WeakPolarHBondContact CD1-O 3.37Å; L80-L96 HydrophobicContact CD1-CB 3.83Å; L80-L96 HydrophobicContact CD1-CD2 4.24Å; L80-L96 HydrophobicContact CD1-CG 3.96Å; L80-L98 HydrophobicContact CD1-CD2 4.11Å
81M97.6Very high92.5Very high62 Ų6274.8 Ų74.831%0.30538%0.383SS..  trans-83.8-42.9174.8-59.8-59.3-54.600111.7Y46 R79 L97 P99Y46-M81 HydrophobicContact CD1-CG 4.08Å; Y46-M81 HydrophobicContact CE1-CE 4.1Å; Y46-M81 HydrophobicContact CE1-CG 4Å; Y46-M81 HydrophobicContact CE1-SD 4.47Å; R79-M81 HydrophobicContact CG-SD 4.21Å; R79-M81 VanDerWaalsContact CZ-SD 3.56Å; R79-M81 PolarHBondContact NE-SD 3.07Å; R79-M81 PolarHBondContact NH2-SD 3.37Å; M81-L97 WeakPolarHBondContact CA-O 3.44Å; M81-L97 HydrophobicContact CB-CB 4.18Å; M81-L97 HydrophobicContact CB-CD2 3.99Å; M81-L97 HydrophobicContact CB-CG 4.06Å; M81-L97 VanDerWaalsContact CB-O 3.24Å; M81-L97 WeakPolarHBondContact CB-O 3.31Å; M81-L97 PolarHBondContact N-O 2.92Å; M81-P99 HydrophobicContact CG-CG 4.22Å; M81-P99 HydrophobicContact SD-CG 4.02Å
82A97.5Very high92.2Very high9 Ų974.9 Ų74.97%0.07438%0.382CS..EExtended strand (participates in β ladder)trans-160.3154.7-179.600000110.6I15 D16 L80 L97I15-A82 HydrophobicContact CG2-CB 3.55Å; D16-A82 WeakPolarHBondContact OD2-CB 3.49Å; L80-A82 VanDerWaalsContact CD1-O 3.25Å; L80-A82 WeakPolarHBondContact CD1-O 3.37Å; A82-L97 HydrophobicContact CB-CB 4.07Å; A82-L97 HydrophobicContact CB-CD2 4.31Å; A82-L97 PolarHBondContact O-N 3.38Å
83Y97.3Very high92.1Very high35 Ų3575.7 Ų75.714%0.13739%0.386CS..EExtended strand (participates in β ladder)trans-133135.6172.1169.4-93.4000109.9A66 L85 A94 W95 L96A66-Y83 HydrophobicContact CB-CD2 3.46Å; A66-Y83 VanDerWaalsContact CB-CD2 3.46Å; A66-Y83 HydrophobicContact CB-CE2 3.9Å; A66-Y83 HydrophobicContact CB-CG 3.86Å; Y83-L85 HydrophobicContact CE1-CG 4.23Å; Y83-L85 VanDerWaalsContact OH-CD2 3.28Å; Y83-L85 WeakPolarHBondContact OH-CD2 3.45Å; Y83-A94 HydrophobicContact CE2-CB 4.1Å; Y83-W95 VanDerWaalsContact CA-O 3.28Å; Y83-W95 WeakPolarHBondContact CA-O 3.18Å; Y83-L96 HydrophobicContact CD2-CD1 3.9Å; Y83-L96 HydrophobicContact CD2-CG 4.15Å; Y83-L96 HydrophobicContact CE2-CD1 4.12Å
84S95.5Very high92.1Very high21 Ų2166.1 Ų66.115%0.14734%0.341CS..EExtended strand (participates in β ladder)trans-145.7135.3177.4-178.90000110.1K86 W95S84-K86 VanDerWaalsContact OG-CE 3.26Å; S84-K86 WeakPolarHBondContact OG-CE 3.37Å; S84-K86 PolarHBondContact OG-NZ 3.1Å; S84-W95 PolarHBondContact N-O 3.24Å; S84-W95 WeakPolarHBondContact O-CB 3.49Å; S84-W95 PolarHBondContact O-N 3.17Å
85L94.1Very high92.1Very high75 Ų7565 Ų6539%0.39334%0.335SS..EExtended strand (participates in β ladder)trans-80139.2160.1-66.6174.7000108.9Y83 E93 A94Y83-L85 HydrophobicContact CE1-CG 4.23Å; Y83-L85 VanDerWaalsContact OH-CD2 3.28Å; Y83-L85 WeakPolarHBondContact OH-CD2 3.45Å; L85-E93 CarbonylContact C-O 3.58Å; L85-A94 HydrophobicContact CD2-CB 3.83Å
86K91.1Very high92.1Very high63 Ų6360.4 Ų60.427%0.27431%0.305SS..EExtended strand (participates in β ladder)trans-127.5133.4177.5-63.5-58-172-159.20109.4I14 S84 H92 E93 W95I14-K86 WeakPolarHBondContact O-CE 3.41Å; I14-K86 PolarHBondContact O-NZ 3.43Å; S84-K86 VanDerWaalsContact OG-CE 3.26Å; S84-K86 WeakPolarHBondContact OG-CE 3.37Å; S84-K86 PolarHBondContact OG-NZ 3.1Å; K86-H92 WeakPolarHBondContact O-CA 3.16Å; K86-E93 HydrophobicContact CB-CB 4.49Å; K86-E93 PolarHBondContact N-O 3.18Å; K86-E93 PolarHBondContact O-N 2.94Å; K86-W95 HydrophobicContact CB-CZ2 4.46Å; K86-W95 HydrophobicContact CD-CE3 4.35Å; K86-W95 HydrophobicContact CD-CZ3 4.32Å; K86-W95 VanDerWaalsContact CE-CZ3 3.48Å; K86-W95 HydrophobicContact CG-CD2 3.6Å; K86-W95 HydrophobicContact CG-CE3 3.84Å; K86-W95 HydrophobicContact CG-CG 4.08Å; K86-W95 HydrophobicContact CG-CH2 4.09Å; K86-W95 HydrophobicContact CG-CZ2 3.87Å; K86-W95 HydrophobicContact CG-CZ3 4.07Å
87E87.3Confident92Very high142 Ų14259.8 Ų59.866%0.66430%0.302SS*.EExtended strand (participates in β ladder)trans-121.4126.4177.4-59.1-176.4175.600108.7H92E87-H92 IonicContact OE1-CD2 3.6Å; E87-H92 IonicContact OE1-NE2 2.85Å
88R75.4Confident92Very high222 Ų22260.1 Ų60.184%0.83830%0.303SS*.EExtended strand (participates in β ladder)trans-136.392.5172.7-169178.6177.8-172.7-0.6109.8A90 K91R88-A90 PolarHBondContact O-N 2.91Å; R88-K91 PolarHBondContact N-O 3.43Å; R88-K91 PolarHBondContact O-N 2.84Å
89G78.6Confident92Very high73 Ų7361.2 Ų61.275%0.75331%0.311SS*.THydrogen-bonded Turntrans65.4-126.6-173.100000109.9K91G89-K91 VanDerWaalsContact C-N 3.29Å; G89-K91 PolarHBondContact O-N 3.27Å
90A76Confident92.1Very high98 Ų9857.4 Ų57.481%0.8130%0.298SS*.THydrogen-bonded Turntrans-79.3-7.317800000114.3R88 H92R88-A90 PolarHBondContact O-N 2.91Å; A90-H92 PolarHBondContact O-ND1 2.83Å
91K78Confident92Very high147 Ų14757.7 Ų57.764%0.63930%0.299SS*.EExtended strand (participates in β ladder)trans-91122.2-178.6-64.7-172.2178.2-170.20110.4R88 G89R88-K91 PolarHBondContact N-O 3.43Å; R88-K91 PolarHBondContact O-N 2.84Å; G89-K91 VanDerWaalsContact C-N 3.29Å; G89-K91 PolarHBondContact O-N 3.27Å
92H90.6Very high92Very high59 Ų5961.2 Ų61.227%0.27331%0.312SS..EExtended strand (participates in β ladder)trans-108.5131.6171.7-5976000108C53 K86 E87 A90C53-H92 HydrophobicContact CB-CB 4.02Å; C53-H92 PolarHBondContact N-O 2.72Å; K86-H92 WeakPolarHBondContact O-CA 3.16Å; E87-H92 IonicContact OE1-CD2 3.6Å; E87-H92 IonicContact OE1-NE2 2.85Å; A90-H92 PolarHBondContact O-ND1 2.83Å
93E93.7Very high92Very high30 Ų3065.4 Ų65.414%0.1433%0.329CS..EExtended strand (participates in β ladder)trans-131.5136.6177.2-62.6-175.7-175.300110.1R50 I51 L52 L85 K86 W95R50-E93 IonicContact NH1-OE2 3.82Å; I51-E93 CarbonylContact O-C 3.5Å; I51-E93 WeakPolarHBondContact O-CA 3.38Å; L52-E93 HydrophobicContact CD2-CG 3.98Å; L85-E93 CarbonylContact C-O 3.58Å; K86-E93 HydrophobicContact CB-CB 4.49Å; K86-E93 PolarHBondContact N-O 3.18Å; K86-E93 PolarHBondContact O-N 2.94Å; E93-W95 PolarHBondContact OE2-NE1 3.38Å
94A95.8Very high92Very high0 Ų064.7 Ų64.70%033%0.333CS..EExtended strand (participates in β ladder)trans-98.6127.2166.800000109.4I51 A62 Y83 L85I51-A94 HydrophobicContact CB-CB 4.37Å; I51-A94 PolarHBondContact N-O 3.19Å; I51-A94 PolarHBondContact O-N 3.48Å; A62-A94 HydrophobicContact CB-CB 3.42Å; A62-A94 VanDerWaalsContact CB-CB 3.42Å; Y83-A94 HydrophobicContact CE2-CB 4.1Å; L85-A94 HydrophobicContact CD2-CB 3.83Å
95W96.9Very high92.1Very high28 Ų2864.7 Ų64.711%0.10633%0.332CS..EExtended strand (participates in β ladder)trans-111.7125.4-176.5-71.210.4000110.6V13 I15 L48 K49 R50 Y83 S84 K86 E93V13-W95 HydrophobicContact CB-CH2 3.76Å; V13-W95 HydrophobicContact CB-CZ3 3.65Å; V13-W95 HydrophobicContact CG1-CH2 3.63Å; V13-W95 HydrophobicContact CG1-CZ3 4.03Å; V13-W95 HydrophobicContact CG2-CH2 4.49Å; V13-W95 HydrophobicContact CG2-CZ3 4.05Å; I15-W95 HydrophobicContact CD1-CE3 3.8Å; I15-W95 HydrophobicContact CD1-CZ3 4.32Å; I15-W95 HydrophobicContact CG1-CE3 3.84Å; I15-W95 HydrophobicContact CG1-CZ3 4.08Å; L48-W95 HydrophobicContact CD1-CB 4.04Å; L48-W95 HydrophobicContact CD1-CD2 4.38Å; L48-W95 HydrophobicContact CD1-CE3 4.31Å; L48-W95 HydrophobicContact CD1-CG 4.31Å; L48-W95 HydrophobicContact CD2-CE3 4.34Å; K49-W95 CarbonylContact O-C 3.44Å; K49-W95 WeakPolarHBondContact O-CA 3.49Å; R50-W95 HydrophobicContact CG-CD2 4.44Å; R50-W95 HydrophobicContact CG-CG 4.21Å; Y83-W95 VanDerWaalsContact CA-O 3.28Å; Y83-W95 WeakPolarHBondContact CA-O 3.18Å; S84-W95 PolarHBondContact N-O 3.24Å; S84-W95 WeakPolarHBondContact O-CB 3.49Å; S84-W95 PolarHBondContact O-N 3.17Å; K86-W95 HydrophobicContact CB-CZ2 4.46Å; K86-W95 HydrophobicContact CD-CE3 4.35Å; K86-W95 HydrophobicContact CD-CZ3 4.32Å; K86-W95 VanDerWaalsContact CE-CZ3 3.48Å; K86-W95 HydrophobicContact CG-CD2 3.6Å; K86-W95 HydrophobicContact CG-CE3 3.84Å; K86-W95 HydrophobicContact CG-CG 4.08Å; K86-W95 HydrophobicContact CG-CH2 4.09Å; K86-W95 HydrophobicContact CG-CZ2 3.87Å; K86-W95 HydrophobicContact CG-CZ3 4.07Å; E93-W95 PolarHBondContact OE2-NE1 3.38Å
96L97.6Very high92.3Very high0 Ų061.8 Ų61.80%032%0.316CS..EExtended strand (participates in β ladder)trans-113116.3171.7-7272.4000108.3K49 I51 E65 A66 L80 Y83K49-L96 HydrophobicContact CB-CB 4.28Å; K49-L96 PolarHBondContact N-O 3.3Å; K49-L96 PolarHBondContact O-N 2.75Å; I51-L96 HydrophobicContact CD1-CD1 4.01Å; E65-L96 HydrophobicContact CG-CD2 4.09Å; A66-L96 HydrophobicContact CB-CD2 4.4Å; A66-L96 HydrophobicContact CB-CG 4.45Å; L80-L96 HydrophobicContact CD1-CB 3.83Å; L80-L96 HydrophobicContact CD1-CD2 4.24Å; L80-L96 HydrophobicContact CD1-CG 3.96Å; Y83-L96 HydrophobicContact CD2-CD1 3.9Å; Y83-L96 HydrophobicContact CD2-CG 4.15Å; Y83-L96 HydrophobicContact CE2-CD1 4.12Å
97L98.3Very high92.6Very high1 Ų163.6 Ų63.61%0.00532%0.322CS..EExtended strand (participates in β ladder)trans-90.8123.6173.7-171.472.6000109.1I15 Y20 V37 Y46 L48 M81 A82I15-L97 HydrophobicContact CD1-CB 4.33Å; I15-L97 HydrophobicContact CD1-CD1 4.24Å; Y20-L97 HydrophobicContact CD1-CD1 4.42Å; Y20-L97 HydrophobicContact CD1-CD2 4.43Å; Y20-L97 HydrophobicContact CE1-CD1 4.34Å; Y20-L97 HydrophobicContact CE1-CD2 3.6Å; Y20-L97 HydrophobicContact CE2-CD2 4.15Å; Y20-L97 VanDerWaalsContact CZ-CD2 3.42Å; Y20-L97 VanDerWaalsContact OH-CD2 3.31Å; Y20-L97 WeakPolarHBondContact OH-CD2 3.04Å; V37-L97 HydrophobicContact CG2-CD1 3.99Å; Y46-L97 HydrophobicContact CD1-CD1 4.48Å; Y46-L97 HydrophobicContact CD1-CD2 4.35Å; Y46-L97 HydrophobicContact CD1-CG 4.2Å; Y46-L97 HydrophobicContact CG-CD1 4.12Å; Y46-L97 HydrophobicContact CG-CG 4.33Å; L48-L97 HydrophobicContact CB-CD1 4.4Å; L48-L97 HydrophobicContact CD1-CD1 4.29Å; M81-L97 WeakPolarHBondContact CA-O 3.44Å; M81-L97 HydrophobicContact CB-CB 4.18Å; M81-L97 HydrophobicContact CB-CD2 3.99Å; M81-L97 HydrophobicContact CB-CG 4.06Å; M81-L97 VanDerWaalsContact CB-O 3.24Å; M81-L97 WeakPolarHBondContact CB-O 3.31Å; M81-L97 PolarHBondContact N-O 2.92Å; A82-L97 HydrophobicContact CB-CB 4.07Å; A82-L97 HydrophobicContact CB-CD2 4.31Å; A82-L97 PolarHBondContact O-N 3.38Å
98L98.1Very high93.1Very high13 Ų1361 Ų617%0.06831%0.312CS..EExtended strand (participates in β ladder)trans-127.4151.6-172.8-57.9166.2000109.8Y46 A47 K49 L78 L80Y46-L98 CarbonylContact C-O 3.6Å; Y46-L98 WeakPolarHBondContact CA-O 3.43Å; Y46-L98 WeakPolarHBondContact CB-O 3.45Å; A47-L98 HydrophobicContact CB-CB 4.37Å; A47-L98 PolarHBondContact N-O 3.42Å; A47-L98 PolarHBondContact O-N 2.93Å; K49-L98 HydrophobicContact CB-CD1 4.44Å; L78-L98 HydrophobicContact CD2-CB 4.34Å; L78-L98 HydrophobicContact CD2-CD1 4.03Å; L78-L98 HydrophobicContact CD2-CD2 4.05Å; L78-L98 HydrophobicContact CD2-CG 4.36Å; L78-L98 HydrophobicContact CG-CD2 4.24Å; L80-L98 HydrophobicContact CD1-CD2 4.11Å
99P97.8Very high94.1Very high29 Ų2952.6 Ų52.619%0.18828%0.283CS..EExtended strand (participates in β ladder)trans-59.3142.1170.5-18.729.8000111.3L78 R79 M81 F101L78-P99 HydrophobicContact CD1-CG 4.34Å; R79-P99 HydrophobicContact CG-CG 3.91Å; R79-P99 VanDerWaalsContact O-CD 3.22Å; R79-P99 WeakPolarHBondContact O-CD 3.38Å; M81-P99 HydrophobicContact CG-CG 4.22Å; M81-P99 HydrophobicContact SD-CG 4.02Å; P99-F101 HydrophobicContact CB-CE2 3.91Å
100F98.1Very high95Very high70 Ų7051.8 Ų51.831%0.30726%0.26SS..  trans-89.1132.8173.8175.6-116.8000111.4L26 L36 F45 K102L26-F100 HydrophobicContact CD1-CD2 3.95Å; L26-F100 HydrophobicContact CD1-CE2 3.95Å; L26-F100 HydrophobicContact CD2-CE2 4.02Å; L36-F100 HydrophobicContact CD1-CB 4.08Å; L36-F100 HydrophobicContact CD1-CD1 3.71Å; L36-F100 HydrophobicContact CD1-CD2 3.66Å; L36-F100 HydrophobicContact CD1-CE1 3.99Å; L36-F100 HydrophobicContact CD1-CE2 3.97Å; L36-F100 HydrophobicContact CD1-CG 3.52Å; L36-F100 HydrophobicContact CD1-CZ 4.12Å; F45-F100 HydrophobicContact CB-CB 4.04Å; F45-F100 HydrophobicContact CB-CD1 3.77Å; F45-F100 HydrophobicContact CB-CG 4.25Å; F45-F100 WeakPolarHBondContact O-CB 3.41Å; F45-F100 PolarHBondContact O-N 3Å; F100-K102 HydrophobicContact CE1-CB 3.89Å; F100-K102 HydrophobicContact CZ-CB 4.41Å
101F97.8Very high96.1Very high35 Ų3549.7 Ų49.715%0.15423%0.234CC..  trans-111.1102.9178.1-73.9-99.9000109.6L78 P99 K103 G104 L155 L156 V163L78-F101 HydrophobicContact CD1-CD2 4.3Å; L78-F101 HydrophobicContact CD1-CE2 3.53Å; L78-F101 HydrophobicContact CD1-CZ 4.35Å; P99-F101 HydrophobicContact CB-CE2 3.91Å; F101-K103 PolarHBondContact O-N 2.68Å; F101-G104 PolarHBondContact O-N 2.8Å; F101-L155 HydrophobicContact CB-CB 4.11Å; F101-L155 HydrophobicContact CB-CD1 4.45Å; F101-L155 HydrophobicContact CB-CD2 4.29Å; F101-L155 HydrophobicContact CD1-CB 4.16Å; F101-L155 HydrophobicContact CD2-CB 4.24Å; F101-L155 HydrophobicContact CD2-CD1 3.62Å; F101-L155 HydrophobicContact CD2-CG 4.45Å; F101-L155 HydrophobicContact CE2-CD1 4.08Å; F101-L155 HydrophobicContact CG-CB 3.91Å; F101-L155 HydrophobicContact CG-CD1 4.11Å; F101-L155 HydrophobicContact CG-CG 4.48Å; F101-L156 WeakPolarHBondContact CD1-O 3.35Å; F101-V163 HydrophobicContact CE1-CB 4.19Å; F101-V163 HydrophobicContact CE1-CG2 3.61Å; F101-V163 HydrophobicContact CZ-CB 4.12Å; F101-V163 HydrophobicContact CZ-CG1 4.07Å; F101-V163 HydrophobicContact CZ-CG2 3.79Å
102K96.8Very high97Very high136 Ų13647.4 Ų47.459%0.59122%0.221SC*.THydrogen-bonded Turntrans-64.4-25-171.673.8-165.5-176.1-151.40114.5F100 G104 D158F100-K102 HydrophobicContact CE1-CB 3.89Å; F100-K102 HydrophobicContact CZ-CB 4.41Å; K102-G104 PolarHBondContact O-N 2.84Å; K102-D158 WeakPolarHBondContact CD-OD1 3.28Å; K102-D158 WeakPolarHBondContact CE-OD1 3.49Å; K102-D158 IonicContact NZ-OD1 3.95Å; K102-D158 PolarHBondContact NZ-OD1 2.73Å; K102-D158 VanDerWaalsContact NZ-OD1 3.14Å; K102-D158 IonicContact NZ-OD2 3.67Å; K102-D158 PolarHBondContact NZ-OD2 2.93Å
103K96.6Very high97.4Very high96 Ų9645.3 Ų45.342%0.41721%0.212SC..THydrogen-bonded Turntrans-78.4-5.8175.7-63.6-170.7-173.4167.40112.9F101 L156 G157 D158F101-K103 PolarHBondContact O-N 2.68Å; K103-L156 HydrophobicContact CB-CB 3.89Å; K103-L156 HydrophobicContact CD-CB 4.4Å; K103-G157 WeakPolarHBondContact CD-O 3.47Å; K103-G157 WeakPolarHBondContact CE-O 3.28Å; K103-G157 PolarHBondContact NZ-O 2.99Å; K103-D158 VanDerWaalsContact CE-O 3.28Å; K103-D158 WeakPolarHBondContact CE-O 3.26Å; K103-D158 PolarHBondContact NZ-O 3.22Å
104G96.9Very high97.5Very high21 Ų2149.4 Ų49.422%0.21623%0.229CC..  trans69.5-145.2179.800000112.7F101 K102 L155 L156F101-G104 PolarHBondContact O-N 2.8Å; K102-G104 PolarHBondContact O-N 2.84Å; G104-L155 WeakPolarHBondContact O-CA 3.33Å; G104-L156 PolarHBondContact O-N 3.26Å
105T98.1Very high97.6Very high21 Ų2155.9 Ų55.913%0.12926%0.264CS..BIsolated β-bridgetrans-93.1158.9-176.368.80000112.1W107 N108 E109 T152 I154 L155T105-W107 PolarHBondContact O-N 2.94Å; T105-N108 PolarHBondContact N-OD1 3.08Å; T105-N108 WeakPolarHBondContact O-CB 3.23Å; T105-N108 PolarHBondContact O-N 2.63Å; T105-N108 PolarHBondContact OG1-N 3.46Å; T105-N108 PolarHBondContact OG1-OD1 2.92Å; T105-E109 PolarHBondContact O-N 2.95Å; T105-T152 VanDerWaalsContact CG2-O 3.28Å; T105-T152 WeakPolarHBondContact CG2-O 3.49Å; T105-I154 CarbonylContact C-O 3.59Å; T105-I154 WeakPolarHBondContact CA-O 3.3Å; T105-L155 HydrophobicContact CG2-CD2 4.19Å
106L98.4Very high97.6Very high14 Ų1460.5 Ų60.57%0.07329%0.287CS..Hα-helixtrans-57.1-36.4170.817759.3000111.3N108 E109 I110 L120 L128 P151 I154 L156L106-N108 VanDerWaalsContact C-N 3.32Å; L106-N108 PolarHBondContact O-N 3.13Å; L106-E109 PolarHBondContact O-N 3.4Å; L106-I110 HydrophobicContact CD1-CD1 4.15Å; L106-I110 HydrophobicContact CD1-CG1 4.25Å; L106-I110 HydrophobicContact CG-CD1 3.86Å; L106-I110 HydrophobicContact CG-CG1 4.42Å; L106-I110 WeakPolarHBondContact O-CG1 3.49Å; L106-I110 PolarHBondContact O-N 3.41Å; L106-L120 HydrophobicContact CD1-CD1 4.13Å; L106-L128 HydrophobicContact CD1-CD1 3.95Å; L106-P151 HydrophobicContact CG-CB 4.44Å; L106-P151 PolarHBondContact N-O 3.34Å; L106-I154 HydrophobicContact CB-CB 4.02Å; L106-I154 HydrophobicContact CB-CG2 4.07Å; L106-I154 HydrophobicContact CD2-CB 4.44Å; L106-I154 HydrophobicContact CD2-CD1 3.99Å; L106-I154 HydrophobicContact CD2-CG2 4.29Å; L106-I154 PolarHBondContact N-O 3.46Å; L106-L156 HydrophobicContact CD1-CD2 4.42Å
107W98.1Very high97.6Very high101 Ų10163.8 Ų63.838%0.38332%0.32SS..Hα-helixtrans-58.1-42.6173.8-178-104.3000112.7T105 E109 I110 E111 P151 T152T105-W107 PolarHBondContact O-N 2.94Å; W107-E109 VanDerWaalsContact C-N 3.3Å; W107-E109 PolarHBondContact O-N 3.2Å; W107-I110 PolarHBondContact O-N 3.1Å; W107-E111 HydrophobicContact CD2-CG 4.25Å; W107-E111 HydrophobicContact CH2-CG 4.5Å; W107-E111 HydrophobicContact CZ2-CG 3.8Å; W107-E111 PolarHBondContact O-N 3.35Å; W107-P151 HydrophobicContact CB-CB 3.98Å; W107-P151 HydrophobicContact CE3-CB 4.1Å; W107-P151 HydrophobicContact CE3-CG 4.46Å; W107-P151 PolarHBondContact N-O 2.97Å; W107-P151 VanDerWaalsContact N-O 3.15Å; W107-T152 HydrophobicContact CB-CG2 3.62Å; W107-T152 HydrophobicContact CD2-CG2 4.4Å; W107-T152 HydrophobicContact CG-CG2 3.69Å
108N96.7Very high97.6Very high88 Ų8865.5 Ų65.547%0.47133%0.333SS..Hα-helixtrans-62.1-39.8178.5-59.2125.5000111.7T105 L106 R112T105-N108 PolarHBondContact N-OD1 3.08Å; T105-N108 WeakPolarHBondContact O-CB 3.23Å; T105-N108 PolarHBondContact O-N 2.63Å; T105-N108 PolarHBondContact OG1-N 3.46Å; T105-N108 PolarHBondContact OG1-OD1 2.92Å; L106-N108 VanDerWaalsContact C-N 3.32Å; L106-N108 PolarHBondContact O-N 3.13Å; N108-R112 VanDerWaalsContact O-CB 3.28Å; N108-R112 WeakPolarHBondContact O-CB 3.44Å; N108-R112 PolarHBondContact O-N 3.22Å
109E97.6Very high97.6Very high45 Ų4573 Ų7321%0.2137%0.365CS..Hα-helixtrans-68.8-42177.9179.359.2-17200112.1T105 L106 W107 R112 L113 L120 L156T105-E109 PolarHBondContact O-N 2.95Å; L106-E109 PolarHBondContact O-N 3.4Å; W107-E109 VanDerWaalsContact C-N 3.3Å; W107-E109 PolarHBondContact O-N 3.2Å; E109-R112 PolarHBondContact O-N 2.79Å; E109-R112 IonicContact OE1-CZ 2.7Å; E109-R112 IonicContact OE1-NE 2.76Å; E109-R112 IonicContact OE1-NH2 2.79Å; E109-R112 PolarHBondContact OE1-NH2 3.2Å; E109-R112 IonicContact OE2-CZ 2.64Å; E109-R112 IonicContact OE2-NE 3.46Å; E109-R112 PolarHBondContact OE2-NE 2.81Å; E109-R112 IonicContact OE2-NH2 2.85Å; E109-R112 PolarHBondContact OE2-NH2 2.85Å; E109-L113 HydrophobicContact CG-CD1 4.15Å; E109-L113 WeakPolarHBondContact O-CG 3.28Å; E109-L113 PolarHBondContact O-N 3.28Å; E109-L120 HydrophobicContact CG-CD2 4.46Å; E109-L156 HydrophobicContact CB-CD1 3.78Å; E109-L156 HydrophobicContact CG-CD1 4.22Å
110I97.9Very high97.6Very high56 Ų5673.1 Ų73.129%0.28736%0.364SS..Hα-helixtrans-60.8-48.1176.9-68.5167.1000110.7L106 W107 R112 L113 K114 L120 P151L106-I110 HydrophobicContact CD1-CD1 4.15Å; L106-I110 HydrophobicContact CD1-CG1 4.25Å; L106-I110 HydrophobicContact CG-CD1 3.86Å; L106-I110 HydrophobicContact CG-CG1 4.42Å; L106-I110 WeakPolarHBondContact O-CG1 3.49Å; L106-I110 PolarHBondContact O-N 3.41Å; W107-I110 PolarHBondContact O-N 3.1Å; I110-R112 PolarHBondContact O-N 3.35Å; I110-L113 PolarHBondContact O-N 3.16Å; I110-K114 WeakPolarHBondContact O-CB 3.39Å; I110-K114 PolarHBondContact O-N 3.19Å; I110-L120 HydrophobicContact CG1-CD1 4.11Å; I110-P151 HydrophobicContact CD1-CB 4.4Å
111E98.1Very high97.6Very high54 Ų5473.3 Ų73.325%0.25237%0.371SS..Hα-helixtrans-65.3-39.7178.7-72.8-69.7108.600111.5W107 L113 K114 D115W107-E111 HydrophobicContact CD2-CG 4.25Å; W107-E111 HydrophobicContact CH2-CG 4.5Å; W107-E111 HydrophobicContact CZ2-CG 3.8Å; W107-E111 PolarHBondContact O-N 3.35Å; E111-L113 VanDerWaalsContact C-N 3.34Å; E111-L113 PolarHBondContact O-N 2.75Å; E111-K114 PolarHBondContact O-N 3.16Å; E111-K114 VanDerWaalsContact OE1-CD 3.3Å; E111-K114 WeakPolarHBondContact OE1-CD 3.29Å; E111-K114 IonicContact OE1-NZ 2.8Å; E111-K114 PolarHBondContact OE1-NZ 3.21Å; E111-K114 IonicContact OE2-NZ 3.52Å; E111-K114 PolarHBondContact OE2-NZ 2.92Å; E111-D115 PolarHBondContact O-N 3.39Å
112R97.7Very high97.6Very high99 Ų9978.3 Ų78.337%0.37440%0.395SS..Hα-helixtrans-59.1-43175-170.8-16469.270.3-1.2112.3N108 E109 I110 Q116N108-R112 VanDerWaalsContact O-CB 3.28Å; N108-R112 WeakPolarHBondContact O-CB 3.44Å; N108-R112 PolarHBondContact O-N 3.22Å; E109-R112 PolarHBondContact O-N 2.79Å; E109-R112 IonicContact OE1-CZ 2.7Å; E109-R112 IonicContact OE1-NE 2.76Å; E109-R112 IonicContact OE1-NH2 2.79Å; E109-R112 PolarHBondContact OE1-NH2 3.2Å; E109-R112 IonicContact OE2-CZ 2.64Å; E109-R112 IonicContact OE2-NE 3.46Å; E109-R112 PolarHBondContact OE2-NE 2.81Å; E109-R112 IonicContact OE2-NH2 2.85Å; E109-R112 PolarHBondContact OE2-NH2 2.85Å; I110-R112 PolarHBondContact O-N 3.35Å; R112-Q116 VanDerWaalsContact O-CG 3.31Å; R112-Q116 WeakPolarHBondContact O-CG 3.49Å; R112-Q116 PolarHBondContact O-N 3.03Å
113L97.5Very high97.6Very high15 Ų1578.3 Ų78.38%0.07940%0.401CS..Hα-helixtrans-68.6-41.3178.3-73169.5000111.6E109 I110 E111 Q116 G117 S118 L120E109-L113 HydrophobicContact CG-CD1 4.15Å; E109-L113 WeakPolarHBondContact O-CG 3.28Å; E109-L113 PolarHBondContact O-N 3.28Å; I110-L113 PolarHBondContact O-N 3.16Å; E111-L113 VanDerWaalsContact C-N 3.34Å; E111-L113 PolarHBondContact O-N 2.75Å; L113-Q116 CarbonylContact O-C 3.54Å; L113-Q116 WeakPolarHBondContact O-CA 3.32Å; L113-Q116 WeakPolarHBondContact O-CB 3.48Å; L113-Q116 PolarHBondContact O-N 2.82Å; L113-G117 PolarHBondContact O-N 3.31Å; L113-S118 CarbonylContact C-O 3.59Å; L113-S118 WeakPolarHBondContact CA-OG 3.47Å; L113-S118 VanDerWaalsContact CD2-OG 3.31Å; L113-S118 WeakPolarHBondContact CD2-OG 3.26Å; L113-S118 CarbonylContact O-C 3.54Å; L113-S118 WeakPolarHBondContact O-CA 3.38Å; L113-S118 PolarHBondContact O-N 3.45Å; L113-S118 VanDerWaalsContact O-O 3.06Å; L113-S118 PolarHBondContact O-OG 3.14Å; L113-L120 HydrophobicContact CD1-CD2 3.54Å; L113-L120 HydrophobicContact CD1-CG 3.73Å
114K97.2Very high97.6Very high115 Ų11577.9 Ų77.950%0.540%0.4SS..Hα-helixtrans-62.2-42.7177.2179.1-168.2176-164.30112.1I110 E111 Q116 G117 S118I110-K114 WeakPolarHBondContact O-CB 3.39Å; I110-K114 PolarHBondContact O-N 3.19Å; E111-K114 PolarHBondContact O-N 3.16Å; E111-K114 VanDerWaalsContact OE1-CD 3.3Å; E111-K114 WeakPolarHBondContact OE1-CD 3.29Å; E111-K114 IonicContact OE1-NZ 2.8Å; E111-K114 PolarHBondContact OE1-NZ 3.21Å; E111-K114 IonicContact OE2-NZ 3.52Å; E111-K114 PolarHBondContact OE2-NZ 2.92Å; K114-Q116 PolarHBondContact O-N 3.27Å; K114-G117 PolarHBondContact O-N 2.86Å; K114-S118 PolarHBondContact N-O 3.03Å
115D97.8Very high97.7Very high137 Ų13780.6 Ų80.673%0.73341%0.409SS*.Hα-helixtrans-60.4-25.8173.9-74.7-14.9000112.3E111E111-D115 PolarHBondContact O-N 3.39Å
116Q97.4Very high97.7Very high125 Ų12584 Ų8458%0.58443%0.426SS*.THydrogen-bonded Turntrans-90.12.3175.3-64.4175.1-4.200113.2R112 L113 K114 S118R112-Q116 VanDerWaalsContact O-CG 3.31Å; R112-Q116 WeakPolarHBondContact O-CG 3.49Å; R112-Q116 PolarHBondContact O-N 3.03Å; L113-Q116 CarbonylContact O-C 3.54Å; L113-Q116 WeakPolarHBondContact O-CA 3.32Å; L113-Q116 WeakPolarHBondContact O-CB 3.48Å; L113-Q116 PolarHBondContact O-N 2.82Å; K114-Q116 PolarHBondContact O-N 3.27Å; Q116-S118 VanDerWaalsContact C-N 3.31Å
117G97.8Very high97.7Very high68 Ų6886.9 Ų86.970%0.70145%0.446SS*.THydrogen-bonded Turntrans69.826.6-176.600000113.7L113 K114L113-G117 PolarHBondContact O-N 3.31Å; K114-G117 PolarHBondContact O-N 2.86Å
118S97.8Very high97.7Very high38 Ų3883 Ų8327%0.26643%0.433SS..  trans-126.9170.6-176.869.70000111.9L113 K114 Q116L113-S118 CarbonylContact C-O 3.59Å; L113-S118 WeakPolarHBondContact CA-OG 3.47Å; L113-S118 VanDerWaalsContact CD2-OG 3.31Å; L113-S118 WeakPolarHBondContact CD2-OG 3.26Å; L113-S118 CarbonylContact O-C 3.54Å; L113-S118 WeakPolarHBondContact O-CA 3.38Å; L113-S118 PolarHBondContact O-N 3.45Å; L113-S118 VanDerWaalsContact O-O 3.06Å; L113-S118 PolarHBondContact O-OG 3.14Å; K114-S118 PolarHBondContact N-O 3.03Å; Q116-S118 VanDerWaalsContact C-N 3.31Å
119F97.8Very high97.8Very high169 Ų16983.5 Ų83.574%0.74144%0.435SS*.  trans-136.6163.5178.9-57.6-81.9000109.8T121F119-T121 PolarHBondContact O-N 2.86Å
120L97.6Very high97.8Very high32 Ų3285.5 Ų85.517%0.16845%0.446CS..  trans-60.8133.9166.5-68167.8000109.1L106 E109 I110 L113 Q124 I125 L128L106-L120 HydrophobicContact CD1-CD1 4.13Å; E109-L120 HydrophobicContact CG-CD2 4.46Å; I110-L120 HydrophobicContact CG1-CD1 4.11Å; L113-L120 HydrophobicContact CD1-CD2 3.54Å; L113-L120 HydrophobicContact CD1-CG 3.73Å; L120-Q124 HydrophobicContact CB-CB 4.36Å; L120-Q124 HydrophobicContact CD2-CB 4.09Å; L120-I125 HydrophobicContact CB-CD1 4.17Å; L120-I125 HydrophobicContact CB-CG1 3.73Å; L120-L128 HydrophobicContact CD1-CD1 3.96Å
121T97.7Very high97.9Very high74 Ų7483.1 Ų83.145%0.45444%0.435SS..  trans-74.8162.4172.967.90000110.5F119 D123 Q124 I125F119-T121 PolarHBondContact O-N 2.86Å; T121-D123 PolarHBondContact O-N 3.48Å; T121-Q124 WeakPolarHBondContact O-CA 3.45Å; T121-Q124 WeakPolarHBondContact O-CB 3.5Å; T121-Q124 PolarHBondContact O-N 2.96Å; T121-Q124 WeakPolarHBondContact OG1-CG 3.46Å; T121-Q124 PolarHBondContact OG1-N 3.41Å; T121-Q124 PolarHBondContact OG1-OE1 3.41Å; T121-I125 WeakPolarHBondContact O-CG1 3.47Å; T121-I125 PolarHBondContact O-N 2.82Å
122E97.8Very high97.9Very high141 Ų14181.5 Ų81.566%0.65943%0.428SS*.Hα-helixtrans-56.4-40.5175-170.5173.8164.500112Q124 I125 L126E122-Q124 PolarHBondContact O-N 3.3Å; E122-I125 PolarHBondContact O-N 2.88Å; E122-I125 VanDerWaalsContact O-N 3.1Å; E122-L126 HydrophobicContact CG-CD1 3.95Å; E122-L126 HydrophobicContact CG-CG 4.12Å; E122-L126 WeakPolarHBondContact O-CG 3.32Å; E122-L126 PolarHBondContact O-N 3.26Å
123D97.2Very high98Very high135 Ų13579.5 Ų79.572%0.72243%0.429SS*.Hα-helixtrans-61.9-22.9175.3-67.1-31.4000113.6T121 P127T121-D123 PolarHBondContact O-N 3.48Å; D123-P127 WeakPolarHBondContact O-CD 3.23Å; D123-P127 VanDerWaalsContact O-CG 3.26Å; D123-P127 WeakPolarHBondContact O-CG 3.34Å
124Q96.8Very high98Very high87 Ų8784.8 Ų84.841%0.40745%0.448SS..Hα-helixtrans-89.7-37.3173-66.2173.4-49.800111.6L120 T121 E122 P127 L128L120-Q124 HydrophobicContact CB-CB 4.36Å; L120-Q124 HydrophobicContact CD2-CB 4.09Å; T121-Q124 WeakPolarHBondContact O-CA 3.45Å; T121-Q124 WeakPolarHBondContact O-CB 3.5Å; T121-Q124 PolarHBondContact O-N 2.96Å; T121-Q124 WeakPolarHBondContact OG1-CG 3.46Å; T121-Q124 PolarHBondContact OG1-N 3.41Å; T121-Q124 PolarHBondContact OG1-OE1 3.41Å; E122-Q124 PolarHBondContact O-N 3.3Å; Q124-P127 WeakPolarHBondContact O-CD 3.44Å; Q124-L128 WeakPolarHBondContact O-CD1 3.36Å; Q124-L128 VanDerWaalsContact O-CG 3.23Å; Q124-L128 WeakPolarHBondContact O-CG 3.4Å; Q124-L128 PolarHBondContact O-N 2.84Å
125I98.3Very high98.1Very high79 Ų7979.3 Ų79.341%0.40542%0.424SS..Hα-helixtrans-67.3-45.5-178.6-69.2168.2000111L120 T121 E122 L128 L129L120-I125 HydrophobicContact CB-CD1 4.17Å; L120-I125 HydrophobicContact CB-CG1 3.73Å; T121-I125 WeakPolarHBondContact O-CG1 3.47Å; T121-I125 PolarHBondContact O-N 2.82Å; E122-I125 PolarHBondContact O-N 2.88Å; E122-I125 VanDerWaalsContact O-N 3.1Å; I125-L128 WeakPolarHBondContact O-CB 3.38Å; I125-L128 PolarHBondContact O-N 2.94Å; I125-L129 WeakPolarHBondContact O-CB 3.44Å; I125-L129 PolarHBondContact O-N 3.35Å
126L98.3Very high98.1Very high91 Ų9173.5 Ų73.548%0.47639%0.393SS..Hα-helixtrans-61.7-45.5-174.3-68.2174000113E122 L128 L129 L130E122-L126 HydrophobicContact CG-CD1 3.95Å; E122-L126 HydrophobicContact CG-CG 4.12Å; E122-L126 WeakPolarHBondContact O-CG 3.32Å; E122-L126 PolarHBondContact O-N 3.26Å; L126-L128 PolarHBondContact O-N 3.43Å; L126-L129 PolarHBondContact O-N 2.87Å; L126-L130 VanDerWaalsContact O-CB 3.31Å; L126-L130 WeakPolarHBondContact O-CB 3.34Å; L126-L130 PolarHBondContact O-N 3.4Å
127P98.1Very high98.2Very high76 Ų7673.9 Ų73.949%0.49440%0.395SS..Hα-helixtrans-64.1-36.2174-24.435.5000113.8D123 Q124 G131D123-P127 WeakPolarHBondContact O-CD 3.23Å; D123-P127 VanDerWaalsContact O-CG 3.26Å; D123-P127 WeakPolarHBondContact O-CG 3.34Å; Q124-P127 WeakPolarHBondContact O-CD 3.44Å; P127-G131 PolarHBondContact O-N 2.91Å
128L98.6Very high98.2Very high20 Ų2071.8 Ų71.811%0.10537%0.371CS..Hα-helixtrans-64.8-49.8175.5-69.2169000110.4L106 L120 Q124 I125 L126 L130 G131 I132 L156 G160 P162L106-L128 HydrophobicContact CD1-CD1 3.95Å; L120-L128 HydrophobicContact CD1-CD1 3.96Å; Q124-L128 WeakPolarHBondContact O-CD1 3.36Å; Q124-L128 VanDerWaalsContact O-CG 3.23Å; Q124-L128 WeakPolarHBondContact O-CG 3.4Å; Q124-L128 PolarHBondContact O-N 2.84Å; I125-L128 WeakPolarHBondContact O-CB 3.38Å; I125-L128 PolarHBondContact O-N 2.94Å; L126-L128 PolarHBondContact O-N 3.43Å; L128-L130 VanDerWaalsContact C-N 3.34Å; L128-L130 PolarHBondContact O-N 3Å; L128-G131 PolarHBondContact O-N 3.06Å; L128-I132 WeakPolarHBondContact O-CD1 3.45Å; L128-I132 VanDerWaalsContact O-CG1 3.23Å; L128-I132 WeakPolarHBondContact O-CG1 3.48Å; L128-I132 PolarHBondContact O-N 2.95Å; L128-L156 HydrophobicContact CD2-CD2 3.66Å; L128-G160 WeakPolarHBondContact CD2-O 3.5Å; L128-P162 HydrophobicContact CD2-CB 4.18Å; L128-P162 HydrophobicContact CD2-CG 4.43Å; L128-P162 WeakPolarHBondContact O-CG 3.39Å
129L98.6Very high98.3Very high98 Ų9870 Ų7051%0.51336%0.359SS..Hα-helixtrans-59.7-46.4178.2-175.761.5000110.9I125 L126 G131 I132 S133I125-L129 WeakPolarHBondContact O-CB 3.44Å; I125-L129 PolarHBondContact O-N 3.35Å; L126-L129 PolarHBondContact O-N 2.87Å; L129-G131 PolarHBondContact O-N 3.29Å; L129-I132 PolarHBondContact O-N 3.43Å; L129-S133 WeakPolarHBondContact O-CB 3.35Å; L129-S133 PolarHBondContact O-N 2.85Å; L129-S133 PolarHBondContact O-OG 2.88Å
130L98.7Very high98.3Very high87 Ų8764.1 Ų64.146%0.45533%0.333SS..Hα-helixtrans-59.1-43.9177.5178.861.3000112.4L126 L128 S133 R134L126-L130 VanDerWaalsContact O-CB 3.31Å; L126-L130 WeakPolarHBondContact O-CB 3.34Å; L126-L130 PolarHBondContact O-N 3.4Å; L128-L130 VanDerWaalsContact C-N 3.34Å; L128-L130 PolarHBondContact O-N 3Å; L130-S133 PolarHBondContact O-N 3.46Å; L130-R134 HydrophobicContact CD1-CG 4.47Å; L130-R134 WeakPolarHBondContact O-CG 3.29Å; L130-R134 PolarHBondContact O-N 3.09Å
131G98.8Very high98.3Very high5 Ų566.7 Ų66.75%0.05236%0.359CS..Hα-helixtrans-66.4-41.217800000112.8N76 P127 L128 L129 R134 G135N76-G131 WeakPolarHBondContact CB-O 3.42Å; N76-G131 PolarHBondContact OD1-O 3.14Å; P127-G131 PolarHBondContact O-N 2.91Å; L128-G131 PolarHBondContact O-N 3.06Å; L129-G131 PolarHBondContact O-N 3.29Å; G131-R134 PolarHBondContact O-N 3.38Å; G131-G135 PolarHBondContact O-N 3.36Å
132I98.8Very high98.4Very high20 Ų2068.6 Ų68.610%0.10336%0.361CS..Hα-helixtrans-60.7-49.2174-68.2159.1000109.9L128 L129 R134 G135 L136 L149 I154 P162 L164L128-I132 WeakPolarHBondContact O-CD1 3.45Å; L128-I132 VanDerWaalsContact O-CG1 3.23Å; L128-I132 WeakPolarHBondContact O-CG1 3.48Å; L128-I132 PolarHBondContact O-N 2.95Å; L129-I132 PolarHBondContact O-N 3.43Å; I132-R134 VanDerWaalsContact C-N 3.34Å; I132-R134 PolarHBondContact O-N 3.31Å; I132-G135 WeakPolarHBondContact O-CA 3.44Å; I132-G135 PolarHBondContact O-N 3.22Å; I132-G135 VanDerWaalsContact O-N 3.07Å; I132-L136 HydrophobicContact CG2-CD1 4.28Å; I132-L136 PolarHBondContact O-N 3.32Å; I132-L149 HydrophobicContact CG2-CD2 4.3Å; I132-I154 HydrophobicContact CD1-CD1 3.62Å; I132-I154 HydrophobicContact CD1-CG2 4.5Å; I132-I154 HydrophobicContact CG1-CD1 4.02Å; I132-I154 HydrophobicContact CG1-CG2 4.39Å; I132-P162 HydrophobicContact CG1-CB 3.89Å; I132-P162 HydrophobicContact CG1-CG 4.1Å; I132-L164 HydrophobicContact CG1-CD2 4.43Å; I132-L164 HydrophobicContact CG2-CD2 4.25Å
133S98.8Very high98.4Very high57 Ų5763.8 Ų63.840%0.39935%0.349SS..Hα-helixtrans-60.5-39.9178.9-61.40000112.5L129 L130 G135 L136 E137L129-S133 WeakPolarHBondContact O-CB 3.35Å; L129-S133 PolarHBondContact O-N 2.85Å; L129-S133 PolarHBondContact O-OG 2.88Å; L130-S133 PolarHBondContact O-N 3.46Å; S133-G135 VanDerWaalsContact C-N 3.33Å; S133-L136 PolarHBondContact O-N 3.46Å; S133-E137 WeakPolarHBondContact O-CB 3.41Å; S133-E137 PolarHBondContact O-N 3.45Å
134R98.8Very high98.4Very high126 Ų12660.2 Ų60.248%0.47533%0.326SS..Hα-helixtrans-64.9-36.9173.8-74.9174.7173.4171.7-0.1112.6L130 G131 I132 A138L130-R134 HydrophobicContact CD1-CG 4.47Å; L130-R134 WeakPolarHBondContact O-CG 3.29Å; L130-R134 PolarHBondContact O-N 3.09Å; G131-R134 PolarHBondContact O-N 3.38Å; I132-R134 VanDerWaalsContact C-N 3.34Å; I132-R134 PolarHBondContact O-N 3.31Å; R134-A138 PolarHBondContact O-N 2.87Å; R134-A138 VanDerWaalsContact O-N 3.14Å
135G98.7Very high98.5Very high0 Ų056.1 Ų56.10%031%0.307CS..Hα-helixtrans-61.4-48.417200000111.9G131 I132 S133 A138 I139G131-G135 PolarHBondContact O-N 3.36Å; I132-G135 WeakPolarHBondContact O-CA 3.44Å; I132-G135 PolarHBondContact O-N 3.22Å; I132-G135 VanDerWaalsContact O-N 3.07Å; S133-G135 VanDerWaalsContact C-N 3.33Å; G135-A138 PolarHBondContact O-N 2.94Å; G135-I139 WeakPolarHBondContact O-CG1 3.31Å; G135-I139 PolarHBondContact O-N 2.79Å; G135-I139 VanDerWaalsContact O-N 3.14Å
136L98.7Very high98.5Very high15 Ų1552.3 Ų52.38%0.07929%0.288CS..Hα-helixtrans-65-42.2177.3-67.6176.2000112.4I132 S133 A138 I139 H140 H146 L149 L164 D217I132-L136 HydrophobicContact CG2-CD1 4.28Å; I132-L136 PolarHBondContact O-N 3.32Å; S133-L136 PolarHBondContact O-N 3.46Å; L136-A138 VanDerWaalsContact C-N 3.29Å; L136-A138 PolarHBondContact O-N 2.64Å; L136-I139 CarbonylContact O-C 3.55Å; L136-I139 WeakPolarHBondContact O-CA 3.35Å; L136-I139 WeakPolarHBondContact O-CB 3.22Å; L136-I139 PolarHBondContact O-N 2.72Å; L136-H140 WeakPolarHBondContact O-CB 3.23Å; L136-H140 PolarHBondContact O-CD2 3.12Å; L136-H140 PolarHBondContact O-N 2.7Å; L136-H146 HydrophobicContact CD2-CB 4.15Å; L136-L149 HydrophobicContact CD1-CD2 3.73Å; L136-L149 HydrophobicContact CD2-CD1 4.5Å; L136-L149 HydrophobicContact CD2-CD2 4.25Å; L136-L149 HydrophobicContact CG-CD2 4.43Å; L136-L164 HydrophobicContact CD2-CD1 4Å; L136-L164 HydrophobicContact CG-CD1 4.2Å; L136-D217 HydrophobicContact CD1-CB 4.49Å; L136-D217 HydrophobicContact CD2-CB 4.16Å
137E98.8Very high98.5Very high134 Ų13448.6 Ų48.663%0.62627%0.267SS*.Hα-helixtrans-54-47.2174.9177.7-175.8-138.400110.9S133 I139 H140 A141S133-E137 WeakPolarHBondContact O-CB 3.41Å; S133-E137 PolarHBondContact O-N 3.45Å; E137-I139 VanDerWaalsContact C-N 3.31Å; E137-I139 PolarHBondContact O-N 2.81Å; E137-H140 PolarHBondContact O-N 2.86Å; E137-A141 WeakPolarHBondContact O-CB 3.25Å; E137-A141 PolarHBondContact O-N 3.15Å
138A98.6Very high98.4Very high24 Ų2445.5 Ų45.520%0.19825%0.247CC..Hα-helixtrans-64.9-33.2177.500000113.1F72 I77 R134 G135 L136F72-A138 WeakPolarHBondContact CE1-O 3.44Å; I77-A138 HydrophobicContact CD1-CB 3.99Å; R134-A138 PolarHBondContact O-N 2.87Å; R134-A138 VanDerWaalsContact O-N 3.14Å; G135-A138 PolarHBondContact O-N 2.94Å; L136-A138 VanDerWaalsContact C-N 3.29Å; L136-A138 PolarHBondContact O-N 2.64Å
139I98.6Very high98.4Very high0 Ų046.1 Ų46.10%025%0.25CC..Hα-helixtrans-68.2-52.7174.7-71.9168.1000110.7F72 I77 G135 L136 E137 A141 K142 Y144 L164 M170F72-I139 HydrophobicContact CE1-CB 4.41Å; F72-I139 HydrophobicContact CE1-CG1 4.03Å; F72-I139 HydrophobicContact CE2-CG1 4.38Å; F72-I139 HydrophobicContact CZ-CB 4.38Å; F72-I139 HydrophobicContact CZ-CG1 3.94Å; I77-I139 HydrophobicContact CD1-CD1 4.22Å; I77-I139 HydrophobicContact CD1-CG1 3.76Å; G135-I139 WeakPolarHBondContact O-CG1 3.31Å; G135-I139 PolarHBondContact O-N 2.79Å; G135-I139 VanDerWaalsContact O-N 3.14Å; L136-I139 CarbonylContact O-C 3.55Å; L136-I139 WeakPolarHBondContact O-CA 3.35Å; L136-I139 WeakPolarHBondContact O-CB 3.22Å; L136-I139 PolarHBondContact O-N 2.72Å; E137-I139 VanDerWaalsContact C-N 3.31Å; E137-I139 PolarHBondContact O-N 2.81Å; I139-A141 VanDerWaalsContact C-N 3.33Å; I139-A141 PolarHBondContact O-N 3.48Å; I139-K142 PolarHBondContact O-N 3.31Å; I139-Y144 CarbonylContact C-O 3.6Å; I139-Y144 WeakPolarHBondContact CG2-O 3.35Å; I139-Y144 PolarHBondContact O-N 3.44Å; I139-L164 HydrophobicContact CD1-CD1 3.88Å; I139-M170 HydrophobicContact CB-CE 4.04Å; I139-M170 HydrophobicContact CD1-CE 3.76Å; I139-M170 HydrophobicContact CG1-CE 3.71Å; I139-M170 HydrophobicContact CG2-CE 3.18Å
140H98.6Very high98.4Very high45 Ų4543.2 Ų43.221%0.20823%0.233CC..Hα-helixtrans-63.8-38.9-177.8-62.5174.1000111.3L136 E137 K142 G143 Y144 E214 D217L136-H140 WeakPolarHBondContact O-CB 3.23Å; L136-H140 PolarHBondContact O-CD2 3.12Å; L136-H140 PolarHBondContact O-N 2.7Å; E137-H140 PolarHBondContact O-N 2.86Å; H140-K142 PolarHBondContact O-N 3.42Å; H140-K142 VanDerWaalsContact O-N 3.12Å; H140-G143 PolarHBondContact O-N 2.77Å; H140-Y144 WeakPolarHBondContact CA-O 3.22Å; H140-Y144 PolarHBondContact CD2-O 3.06Å; H140-E214 HydrophobicContact CB-CG 4.2Å; H140-D217 IonicContact CD2-OD2 2.73Å; H140-D217 IonicContact CE1-OD2 3.87Å; H140-D217 IonicContact NE2-OD2 3.53Å; H140-D217 PolarHBondContact NE2-OD2 3.15Å
141A98.2Very high98.4Very high87 Ų8740.1 Ų40.172%0.71922%0.218SC*.THydrogen-bonded Turntrans-61.1-20.6175.400000113.7E137 I139E137-A141 WeakPolarHBondContact O-CB 3.25Å; E137-A141 PolarHBondContact O-N 3.15Å; I139-A141 VanDerWaalsContact C-N 3.33Å; I139-A141 PolarHBondContact O-N 3.48Å
142K97.9Very high98.3Very high114 Ų11442.5 Ų42.550%0.49623%0.231SC..THydrogen-bonded Turntrans-92.23.3172.7-67.8-155.3174.6-141.30114L71 F72 I139 H140 Y144L71-K142 HydrophobicContact CB-CD 4.3Å; L71-K142 WeakPolarHBondContact O-CE 3.49Å; L71-K142 PolarHBondContact O-NZ 3.23Å; F72-K142 HydrophobicContact CD1-CD 4.01Å; F72-K142 HydrophobicContact CE1-CB 4.08Å; F72-K142 HydrophobicContact CE1-CD 3.62Å; F72-K142 HydrophobicContact CE1-CG 3.94Å; F72-K142 HydrophobicContact CZ-CB 4.5Å; F72-K142 HydrophobicContact CZ-CD 4.36Å; I139-K142 PolarHBondContact O-N 3.31Å; H140-K142 PolarHBondContact O-N 3.42Å; H140-K142 VanDerWaalsContact O-N 3.12Å; K142-Y144 HydrophobicContact CB-CD2 3.96Å; K142-Y144 HydrophobicContact CB-CE2 4.46Å; K142-Y144 VanDerWaalsContact O-CD2 3.25Å; K142-Y144 WeakPolarHBondContact O-CD2 3.28Å; K142-Y144 WeakPolarHBondContact O-CE2 3.42Å
143G97.9Very high98.3Very high39 Ų3942 Ų4240%0.40223%0.229SC..THydrogen-bonded Turntrans78.223.1-179.700000114H140 A173H140-G143 PolarHBondContact O-N 2.77Å; G143-A173 WeakPolarHBondContact O-CB 3.45Å; G143-A173 PolarHBondContact O-N 2.99Å
144Y98.4Very high98.3Very high61 Ų6139.7 Ų39.724%0.23921%0.212CC..EExtended strand (participates in β ladder)trans-115.6160.5175.9-67.1-90.1000111.1M68 L71 I139 H140 K142 N171M68-Y144 HydrophobicContact CE-CE1 4.01Å; M68-Y144 HydrophobicContact SD-CD1 4.02Å; M68-Y144 HydrophobicContact SD-CE1 3.84Å; L71-Y144 HydrophobicContact CD1-CD2 4.22Å; L71-Y144 HydrophobicContact CD1-CE2 3.64Å; I139-Y144 CarbonylContact C-O 3.6Å; I139-Y144 WeakPolarHBondContact CG2-O 3.35Å; I139-Y144 PolarHBondContact O-N 3.44Å; H140-Y144 WeakPolarHBondContact CA-O 3.22Å; H140-Y144 PolarHBondContact CD2-O 3.06Å; K142-Y144 HydrophobicContact CB-CD2 3.96Å; K142-Y144 HydrophobicContact CB-CE2 4.46Å; K142-Y144 VanDerWaalsContact O-CD2 3.25Å; K142-Y144 WeakPolarHBondContact O-CD2 3.28Å; K142-Y144 WeakPolarHBondContact O-CE2 3.42Å; Y144-N171 CarbonylContact C-O 3.27Å; Y144-N171 VanDerWaalsContact CA-O 3.27Å; Y144-N171 WeakPolarHBondContact CA-O 3.5Å; Y144-N171 WeakPolarHBondContact CD1-O 3.42Å
145A98.4Very high98.3Very high0 Ų034.6 Ų34.60%019%0.194CC..EExtended strand (participates in β ladder)trans-122.7150.2167.200000109.8R147 M170 N171 E214 D217A145-R147 HydrophobicContact CB-CG 4.14Å; A145-M170 VanDerWaalsContact O-CA 3.3Å; A145-M170 WeakPolarHBondContact O-CA 3.21Å; A145-N171 PolarHBondContact N-O 2.78Å; A145-N171 PolarHBondContact O-N 2.84Å; A145-E214 HydrophobicContact CB-CB 4.3Å; A145-D217 WeakPolarHBondContact CA-OD2 3.2Å
146H98.4Very high98.2Very high0 Ų035.2 Ų35.20%020%0.197CC..  trans-72.2-43.2-178.8-169.6-80.4000112.4L136 D148 L149 M165 D217L136-H146 HydrophobicContact CD2-CB 4.15Å; H146-D148 PolarHBondContact CE1-O 3.44Å; H146-D148 VanDerWaalsContact ND1-C 3.3Å; H146-D148 PolarHBondContact ND1-N 2.76Å; H146-D148 PolarHBondContact O-N 2.94Å; H146-L149 PolarHBondContact ND1-N 3.33Å; H146-M165 PolarHBondContact NE2-O 2.7Å; H146-M165 VanDerWaalsContact NE2-O 3.17Å; H146-D217 PolarHBondContact N-OD1 3.35Å; H146-D217 PolarHBondContact N-OD2 3.16Å
147R97.5Very high98.1Very high13 Ų1334.5 Ų34.55%0.04919%0.194CC..SBendtrans66.8-14.6175.8-52.3-65.7-164.9-167-3.6117.3A145 N171 Q172 A173 W189 C194 D213 T216 D217A145-R147 HydrophobicContact CB-CG 4.14Å; R147-N171 WeakPolarHBondContact CG-OD1 3.36Å; R147-N171 PolarHBondContact NE-OD1 2.95Å; R147-N171 PolarHBondContact NH2-OD1 3.23Å; R147-Q172 PolarHBondContact NH2-O 2.85Å; R147-A173 PolarHBondContact NH2-O 2.73Å; R147-W189 HydrophobicContact CB-CH2 3.9Å; R147-W189 HydrophobicContact CB-CZ3 4.43Å; R147-W189 HydrophobicContact CG-CH2 3.91Å; R147-W189 HydrophobicContact CG-CZ3 4.42Å; R147-C194 PolarHBondContact O-SG 2.76Å; R147-D213 PolarHBondContact NH1-O 3.44Å; R147-T216 PolarHBondContact NH1-OG1 3.22Å; R147-D217 PolarHBondContact N-OD1 3.04Å
148D97.4Very high97.8Very high11 Ų1132.6 Ų32.66%0.05919%0.188CC..  trans-13649.9173.8-16340.8000112.5H146 K150 N153 T195H146-D148 PolarHBondContact CE1-O 3.44Å; H146-D148 VanDerWaalsContact ND1-C 3.3Å; H146-D148 PolarHBondContact ND1-N 2.76Å; H146-D148 PolarHBondContact O-N 2.94Å; D148-K150 IonicContact OD1-NZ 3.4Å; D148-K150 WeakPolarHBondContact OD2-CE 3.28Å; D148-K150 IonicContact OD2-NZ 3.92Å; D148-K150 PolarHBondContact OD2-NZ 3.34Å; D148-N153 PolarHBondContact O-ND2 3Å; D148-N153 PolarHBondContact OD2-ND2 2.85Å; D148-T195 VanDerWaalsContact OD1-CB 3.28Å; D148-T195 WeakPolarHBondContact OD1-CB 3.35Å; D148-T195 PolarHBondContact OD1-N 2.89Å; D148-T195 PolarHBondContact OD1-OG1 3.5Å
149L98.4Very high97.5Very high33 Ų3340.1 Ų40.117%0.17322%0.219CC..  trans-75.9124.8177.8-17271.2000110.4I132 L136 H146 I154 L164I132-L149 HydrophobicContact CG2-CD2 4.3Å; L136-L149 HydrophobicContact CD1-CD2 3.73Å; L136-L149 HydrophobicContact CD2-CD1 4.5Å; L136-L149 HydrophobicContact CD2-CD2 4.25Å; L136-L149 HydrophobicContact CG-CD2 4.43Å; H146-L149 PolarHBondContact ND1-N 3.33Å; L149-I154 HydrophobicContact CD1-CD1 4.49Å; L149-I154 HydrophobicContact CD1-CG1 4.49Å; L149-L164 HydrophobicContact CD1-CD2 3.68Å
150K97.9Very high97.2Very high36 Ų3641.4 Ų41.416%0.15723%0.232CC..  trans-164160.7-179.758.5-169.2-179.7-1570110.3D148 T152 N153 T195 Y198D148-K150 IonicContact OD1-NZ 3.4Å; D148-K150 WeakPolarHBondContact OD2-CE 3.28Å; D148-K150 IonicContact OD2-NZ 3.92Å; D148-K150 PolarHBondContact OD2-NZ 3.34Å; K150-T152 WeakPolarHBondContact CE-OG1 3.48Å; K150-T152 WeakPolarHBondContact CG-OG1 3.44Å; K150-T152 PolarHBondContact O-N 2.98Å; K150-T152 VanDerWaalsContact O-N 3.09Å; K150-N153 VanDerWaalsContact CE-ND2 3.35Å; K150-N153 WeakPolarHBondContact CE-ND2 3.36Å; K150-N153 WeakPolarHBondContact CE-OD1 3.33Å; K150-N153 HydrophobicContact CG-CB 4.08Å; K150-N153 PolarHBondContact O-N 3.27Å; K150-T195 HydrophobicContact CD-CG2 4.23Å; K150-T195 VanDerWaalsContact CD-OG1 3.31Å; K150-T195 WeakPolarHBondContact CD-OG1 3.49Å; K150-T195 PolarHBondContact NZ-OG1 2.81Å; K150-Y198 HydrophobicContact CB-CD1 4.17Å; K150-Y198 HydrophobicContact CB-CD2 3.76Å; K150-Y198 HydrophobicContact CB-CE1 4.28Å; K150-Y198 HydrophobicContact CB-CE2 3.89Å; K150-Y198 HydrophobicContact CB-CG 3.93Å
151P98.4Very high97.1Very high22 Ų2242.8 Ų42.814%0.14324%0.239CC..G310 helixtrans-57.2-26.8-178.1-28.336.7000115.7L106 W107 I110 N153 Y198L106-P151 HydrophobicContact CG-CB 4.44Å; L106-P151 PolarHBondContact N-O 3.34Å; W107-P151 HydrophobicContact CB-CB 3.98Å; W107-P151 HydrophobicContact CE3-CB 4.1Å; W107-P151 HydrophobicContact CE3-CG 4.46Å; W107-P151 PolarHBondContact N-O 2.97Å; W107-P151 VanDerWaalsContact N-O 3.15Å; I110-P151 HydrophobicContact CD1-CB 4.4Å; P151-N153 VanDerWaalsContact C-N 3.28Å; P151-Y198 VanDerWaalsContact CD-OH 3.29Å; P151-Y198 WeakPolarHBondContact CD-OH 3.42Å
152T97.2Very high97.2Very high55 Ų5538.8 Ų38.834%0.33721%0.206SC..G310 helixtrans-75.8-16.8175.659.40000113.1T105 W107 K150T105-T152 VanDerWaalsContact CG2-O 3.28Å; T105-T152 WeakPolarHBondContact CG2-O 3.49Å; W107-T152 HydrophobicContact CB-CG2 3.62Å; W107-T152 HydrophobicContact CD2-CG2 4.4Å; W107-T152 HydrophobicContact CG-CG2 3.69Å; K150-T152 WeakPolarHBondContact CE-OG1 3.48Å; K150-T152 WeakPolarHBondContact CG-OG1 3.44Å; K150-T152 PolarHBondContact O-N 2.98Å; K150-T152 VanDerWaalsContact O-N 3.09Å
153N98Very high97.2Very high10 Ų1033.6 Ų33.65%0.05318%0.184CC..G310 helixtrans-100.517.5177.7-725.6000111.9D148 K150 P151 M165 D166D148-N153 PolarHBondContact O-ND2 3Å; D148-N153 PolarHBondContact OD2-ND2 2.85Å; K150-N153 VanDerWaalsContact CE-ND2 3.35Å; K150-N153 WeakPolarHBondContact CE-ND2 3.36Å; K150-N153 WeakPolarHBondContact CE-OD1 3.33Å; K150-N153 HydrophobicContact CG-CB 4.08Å; K150-N153 PolarHBondContact O-N 3.27Å; P151-N153 VanDerWaalsContact C-N 3.28Å; N153-M165 HydrophobicContact CB-CG 4.4Å; N153-M165 WeakPolarHBondContact O-CG 3.49Å; N153-M165 PolarHBondContact O-N 2.91Å; N153-D166 HydrophobicContact CB-CB 4.48Å; N153-D166 PolarHBondContact ND2-OD2 2.87Å
154I98.7Very high97.2Very high8 Ų831.8 Ų31.84%0.04117%0.165CC..EExtended strand (participates in β ladder)trans-121.7112.1175.1-60.4163.3000107.6T105 L106 I132 L149 P162 L164T105-I154 CarbonylContact C-O 3.59Å; T105-I154 WeakPolarHBondContact CA-O 3.3Å; L106-I154 HydrophobicContact CB-CB 4.02Å; L106-I154 HydrophobicContact CB-CG2 4.07Å; L106-I154 HydrophobicContact CD2-CB 4.44Å; L106-I154 HydrophobicContact CD2-CD1 3.99Å; L106-I154 HydrophobicContact CD2-CG2 4.29Å; L106-I154 PolarHBondContact N-O 3.46Å; I132-I154 HydrophobicContact CD1-CD1 3.62Å; I132-I154 HydrophobicContact CD1-CG2 4.5Å; I132-I154 HydrophobicContact CG1-CD1 4.02Å; I132-I154 HydrophobicContact CG1-CG2 4.39Å; L149-I154 HydrophobicContact CD1-CD1 4.49Å; L149-I154 HydrophobicContact CD1-CG1 4.49Å; I154-P162 HydrophobicContact CG2-CB 3.68Å; I154-L164 HydrophobicContact CG1-CD2 3.97Å
155L98.6Very high97.2Very high20 Ų2031.1 Ų31.111%0.10516%0.164CC..EExtended strand (participates in β ladder)trans-83.5151.9173.5-64.6167.2000110.7L78 F101 G104 T105 P162 V163 M165L78-L155 HydrophobicContact CD1-CD1 4.1Å; L78-L155 HydrophobicContact CD2-CD1 4.13Å; F101-L155 HydrophobicContact CB-CB 4.11Å; F101-L155 HydrophobicContact CB-CD1 4.45Å; F101-L155 HydrophobicContact CB-CD2 4.29Å; F101-L155 HydrophobicContact CD1-CB 4.16Å; F101-L155 HydrophobicContact CD2-CB 4.24Å; F101-L155 HydrophobicContact CD2-CD1 3.62Å; F101-L155 HydrophobicContact CD2-CG 4.45Å; F101-L155 HydrophobicContact CE2-CD1 4.08Å; F101-L155 HydrophobicContact CG-CB 3.91Å; F101-L155 HydrophobicContact CG-CD1 4.11Å; F101-L155 HydrophobicContact CG-CG 4.48Å; G104-L155 WeakPolarHBondContact O-CA 3.33Å; T105-L155 HydrophobicContact CG2-CD2 4.19Å; L155-P162 CarbonylContact O-C 3.56Å; L155-P162 WeakPolarHBondContact O-CA 3.38Å; L155-V163 HydrophobicContact CB-CB 4.28Å; L155-V163 PolarHBondContact N-O 2.92Å; L155-V163 PolarHBondContact O-N 2.83Å; L155-M165 HydrophobicContact CD1-CB 4.05Å; L155-M165 HydrophobicContact CD1-CG 4.24Å; L155-M165 HydrophobicContact CD1-SD 3.7Å; L155-M165 HydrophobicContact CD2-SD 3.63Å; L155-M165 HydrophobicContact CG-CB 4.37Å; L155-M165 HydrophobicContact CG-CG 4.08Å; L155-M165 HydrophobicContact CG-SD 3.49Å; L155-M165 WeakPolarHBondContact CG-SD 3.24Å
156L98.5Very high96.9Very high12 Ų1233.3 Ų33.36%0.06318%0.176CC..EExtended strand (participates in β ladder)trans-107.1119.3174.8-65.7179.9000111F101 K103 G104 L106 E109 L128F101-L156 WeakPolarHBondContact CD1-O 3.35Å; K103-L156 HydrophobicContact CB-CB 3.89Å; K103-L156 HydrophobicContact CD-CB 4.4Å; G104-L156 PolarHBondContact O-N 3.26Å; L106-L156 HydrophobicContact CD1-CD2 4.42Å; E109-L156 HydrophobicContact CB-CD1 3.78Å; E109-L156 HydrophobicContact CG-CD1 4.22Å; L128-L156 HydrophobicContact CD2-CD2 3.66Å
157G96.6Very high96.6Very high1 Ų133.3 Ų33.31%0.0118%0.176CC..  trans-67.1167.7172.500000113.7K103 E159 G160 Q161K103-G157 WeakPolarHBondContact CD-O 3.47Å; K103-G157 WeakPolarHBondContact CE-O 3.28Å; K103-G157 PolarHBondContact NZ-O 2.99Å; G157-E159 PolarHBondContact O-N 3.27Å; G157-G160 WeakPolarHBondContact O-CA 3.38Å; G157-G160 PolarHBondContact O-N 3.14Å; G157-Q161 PolarHBondContact N-O 3.47Å
158D92.1Very high96.3Very high93 Ų9333.5 Ų33.550%0.49718%0.182SC..THydrogen-bonded Turntrans-59.2-32.4-179.8-81.42.5000112.9K102 K103 G160K102-D158 WeakPolarHBondContact CD-OD1 3.28Å; K102-D158 WeakPolarHBondContact CE-OD1 3.49Å; K102-D158 IonicContact NZ-OD1 3.95Å; K102-D158 PolarHBondContact NZ-OD1 2.73Å; K102-D158 VanDerWaalsContact NZ-OD1 3.14Å; K102-D158 IonicContact NZ-OD2 3.67Å; K102-D158 PolarHBondContact NZ-OD2 2.93Å; K103-D158 VanDerWaalsContact CE-O 3.28Å; K103-D158 WeakPolarHBondContact CE-O 3.26Å; K103-D158 PolarHBondContact NZ-O 3.22Å; D158-G160 VanDerWaalsContact C-N 3.34Å
159E92.3Very high96.1Very high182 Ų18233.5 Ų33.585%0.8518%0.183SC*.THydrogen-bonded Turntrans-91.12.9175.4-56.9-175171.900112.8G157 Q161G157-E159 PolarHBondContact O-N 3.27Å; E159-Q161 VanDerWaalsContact N-OE1 3.13Å
160G92.4Very high95.9Very high27 Ų2732 Ų3228%0.27818%0.175SC..SBendtrans87.84.1179.400000114.5L128 G157 D158L128-G160 WeakPolarHBondContact CD2-O 3.5Å; G157-G160 WeakPolarHBondContact O-CA 3.38Å; G157-G160 PolarHBondContact O-N 3.14Å; D158-G160 VanDerWaalsContact C-N 3.34Å
161Q96.8Very high95.8Very high74 Ų7431.7 Ų31.735%0.34618%0.175SC..  trans-65.6137.317573.4-77.122.900111.4G157 E159G157-Q161 PolarHBondContact N-O 3.47Å; E159-Q161 VanDerWaalsContact N-OE1 3.13Å
162P98.7Very high95.7Very high4 Ų437.3 Ų37.33%0.02620%0.199CC..EExtended strand (participates in β ladder)trans-79.6143.5178.534-36.5000110.8N76 L128 I132 I154 L155N76-P162 WeakPolarHBondContact CA-O 2.98Å; N76-P162 PolarHBondContact ND2-O 2.83Å; L128-P162 HydrophobicContact CD2-CB 4.18Å; L128-P162 HydrophobicContact CD2-CG 4.43Å; L128-P162 WeakPolarHBondContact O-CG 3.39Å; I132-P162 HydrophobicContact CG1-CB 3.89Å; I132-P162 HydrophobicContact CG1-CG 4.1Å; I154-P162 HydrophobicContact CG2-CB 3.68Å; L155-P162 CarbonylContact O-C 3.56Å; L155-P162 WeakPolarHBondContact O-CA 3.38Å
163V98.8Very high95.6Very high5 Ų535 Ų353%0.0319%0.186CC..EExtended strand (participates in β ladder)trans-132.2116.4177-177.80000109.3L78 F101 L155L78-V163 HydrophobicContact CB-CG1 4Å; L78-V163 HydrophobicContact CD1-CG1 4.37Å; F101-V163 HydrophobicContact CE1-CB 4.19Å; F101-V163 HydrophobicContact CE1-CG2 3.61Å; F101-V163 HydrophobicContact CZ-CB 4.12Å; F101-V163 HydrophobicContact CZ-CG1 4.07Å; F101-V163 HydrophobicContact CZ-CG2 3.79Å; L155-V163 HydrophobicContact CB-CB 4.28Å; L155-V163 PolarHBondContact N-O 2.92Å; L155-V163 PolarHBondContact O-N 2.83Å
164L98.7Very high95.6Very high0 Ų038.1 Ų38.10%021%0.207CC..EExtended strand (participates in β ladder)trans-66.7133.3176.5-56.2-175.1000110.1N76 L78 I132 L136 I139 L149 I154N76-L164 WeakPolarHBondContact O-CB 3.41Å; N76-L164 WeakPolarHBondContact O-CG 3.35Å; N76-L164 PolarHBondContact O-N 3.26Å; L78-L164 VanDerWaalsContact CB-O 3.23Å; L78-L164 WeakPolarHBondContact CB-O 3.37Å; L78-L164 PolarHBondContact N-O 3.04Å; I132-L164 HydrophobicContact CG1-CD2 4.43Å; I132-L164 HydrophobicContact CG2-CD2 4.25Å; L136-L164 HydrophobicContact CD2-CD1 4Å; L136-L164 HydrophobicContact CG-CD1 4.2Å; I139-L164 HydrophobicContact CD1-CD1 3.88Å; L149-L164 HydrophobicContact CD1-CD2 3.68Å; I154-L164 HydrophobicContact CG1-CD2 3.97Å
165M96.9Very high95.6Very high48 Ų4839.6 Ų39.624%0.23622%0.215CC..  trans-131.8176.7176.869.4167.9-68.100111.2L78 H146 N153 L155L78-M165 HydrophobicContact CB-CB 4.19Å; L78-M165 HydrophobicContact CD2-CB 3.71Å; H146-M165 PolarHBondContact NE2-O 2.7Å; H146-M165 VanDerWaalsContact NE2-O 3.17Å; N153-M165 HydrophobicContact CB-CG 4.4Å; N153-M165 WeakPolarHBondContact O-CG 3.49Å; N153-M165 PolarHBondContact O-N 2.91Å; L155-M165 HydrophobicContact CD1-CB 4.05Å; L155-M165 HydrophobicContact CD1-CG 4.24Å; L155-M165 HydrophobicContact CD1-SD 3.7Å; L155-M165 HydrophobicContact CD2-SD 3.63Å; L155-M165 HydrophobicContact CG-CB 4.37Å; L155-M165 HydrophobicContact CG-CG 4.08Å; L155-M165 HydrophobicContact CG-SD 3.49Å; L155-M165 WeakPolarHBondContact CG-SD 3.24Å
166D91.9Very high95.5Very high46 Ų4643.7 Ų43.725%0.24623%0.234CC..  trans64.867.9179.2-164.113.3000113.4N153 G168N153-D166 HydrophobicContact CB-CB 4.48Å; N153-D166 PolarHBondContact ND2-OD2 2.87Å; D166-G168 PolarHBondContact O-N 2.78Å
167L93.1Very high95.5Very high0 Ų043.1 Ų43.10%023%0.231CC..G310 helixtrans-82.49.6-178.7-51.5-171.4000112.7M68 H69 F72 I77 S169 M170M68-L167 HydrophobicContact CB-CB 3.9Å; M68-L167 HydrophobicContact CB-CD1 4.24Å; H69-L167 HydrophobicContact CB-CD1 4.33Å; F72-L167 HydrophobicContact CD2-CD1 4.37Å; I77-L167 HydrophobicContact CG2-CD1 4.3Å; L167-S169 VanDerWaalsContact C-N 3.29Å; L167-S169 PolarHBondContact O-N 3.05Å; L167-M170 HydrophobicContact CB-CG 3.97Å; L167-M170 HydrophobicContact CB-SD 3.59Å; L167-M170 VanDerWaalsContact CB-SD 3.59Å; L167-M170 HydrophobicContact CD1-SD 4.03Å; L167-M170 HydrophobicContact CD2-CG 4.39Å; L167-M170 HydrophobicContact CD2-SD 3.62Å; L167-M170 HydrophobicContact CG-SD 3.9Å; L167-M170 WeakPolarHBondContact O-CB 3.44Å; L167-M170 WeakPolarHBondContact O-CG 3.35Å; L167-M170 PolarHBondContact O-N 2.84Å
168G90.3Very high95.5Very high16 Ų1648.8 Ų48.817%0.16526%0.257CS..G310 helixtrans-65.7-28.8-177.200000113.4R64 D166R64-G168 PolarHBondContact NH2-O 3.46Å; D166-G168 PolarHBondContact O-N 2.78Å
169S92.8Very high95.8Very high12 Ų1245.4 Ų45.48%0.08424%0.244CC..G310 helixtrans-90.1-4.7177.7-66.30000114L167 W189 R193L167-S169 VanDerWaalsContact C-N 3.29Å; L167-S169 PolarHBondContact O-N 3.05Å; S169-W189 WeakPolarHBondContact O-CH2 3.49Å; S169-W189 WeakPolarHBondContact O-CZ2 3.43Å; S169-R193 PolarHBondContact OG-O 2.98Å
170M95.7Very high96Very high0 Ų040.7 Ų40.70%023%0.231CC..  trans-61.8140.2-177.8-63.2-169.590.300112R64 M68 F72 I139 A145 L167R64-M170 PolarHBondContact NH1-O 3.22Å; M68-M170 HydrophobicContact CB-SD 4.29Å; M68-M170 HydrophobicContact CG-CB 4.21Å; M68-M170 HydrophobicContact SD-CB 4.18Å; F72-M170 HydrophobicContact CE2-CE 4.07Å; F72-M170 HydrophobicContact CE2-SD 4.18Å; F72-M170 HydrophobicContact CZ-CE 4.12Å; I139-M170 HydrophobicContact CB-CE 4.04Å; I139-M170 HydrophobicContact CD1-CE 3.76Å; I139-M170 HydrophobicContact CG1-CE 3.71Å; I139-M170 HydrophobicContact CG2-CE 3.18Å; A145-M170 VanDerWaalsContact O-CA 3.3Å; A145-M170 WeakPolarHBondContact O-CA 3.21Å; L167-M170 HydrophobicContact CB-CG 3.97Å; L167-M170 HydrophobicContact CB-SD 3.59Å; L167-M170 VanDerWaalsContact CB-SD 3.59Å; L167-M170 HydrophobicContact CD1-SD 4.03Å; L167-M170 HydrophobicContact CD2-CG 4.39Å; L167-M170 HydrophobicContact CD2-SD 3.62Å; L167-M170 HydrophobicContact CG-SD 3.9Å; L167-M170 WeakPolarHBondContact O-CB 3.44Å; L167-M170 WeakPolarHBondContact O-CG 3.35Å; L167-M170 PolarHBondContact O-N 2.84Å
171N94.6Very high96.3Very high30 Ų3050 Ų5016%0.1626%0.258CS..EExtended strand (participates in β ladder)trans-149.2-179172.865.811.6000110.4Y144 A145 R147 A173 W189Y144-N171 CarbonylContact C-O 3.27Å; Y144-N171 VanDerWaalsContact CA-O 3.27Å; Y144-N171 WeakPolarHBondContact CA-O 3.5Å; Y144-N171 WeakPolarHBondContact CD1-O 3.42Å; A145-N171 PolarHBondContact N-O 2.78Å; A145-N171 PolarHBondContact O-N 2.84Å; R147-N171 WeakPolarHBondContact CG-OD1 3.36Å; R147-N171 PolarHBondContact NE-OD1 2.95Å; R147-N171 PolarHBondContact NH2-OD1 3.23Å; N171-A173 PolarHBondContact O-N 3.38Å; N171-W189 WeakPolarHBondContact ND2-CH2 3.47Å; N171-W189 WeakPolarHBondContact ND2-CZ2 3.32Å
172Q96.6Very high96.3Very high140 Ų14050.8 Ų50.865%0.65426%0.262SS*.EExtended strand (participates in β ladder)trans-54.7135.8175.5-72.1-178.9-29.900110.3R147R147-Q172 PolarHBondContact NH2-O 2.85Å
173A96.5Very high96.3Very high6 Ų650.8 Ų50.85%0.0526%0.262CS..SBendtrans-58.2-53.7-179.200000110.6G143 R147 N171 D213 E214G143-A173 WeakPolarHBondContact O-CB 3.45Å; G143-A173 PolarHBondContact O-N 2.99Å; R147-A173 PolarHBondContact NH2-O 2.73Å; N171-A173 PolarHBondContact O-N 3.38Å; A173-D213 CarbonylContact O-C 3.59Å; A173-D213 VanDerWaalsContact O-C 3.27Å; A173-D213 WeakPolarHBondContact O-CA 3.32Å; A173-E214 HydrophobicContact CB-CB 3.99Å
174C97.3Very high96.2Very high76 Ų7655.2 Ų55.251%0.51429%0.285SS..  trans-94.9120.6-177.5-172.70000111.6V211 I212C174-V211 WeakPolarHBondContact SG-CG1 3.22Å; C174-I212 CarbonylContact C-O 3.55Å; C174-I212 WeakPolarHBondContact CA-O 3.37Å
175I97.4Very high96.2Very high39 Ų3958 Ų5820%0.231%0.308CS..EExtended strand (participates in β ladder)trans-122.4110.7177.5-56173.5000107.8V177 L186 I212I175-V177 HydrophobicContact CG2-CG2 4.36Å; I175-L186 HydrophobicContact CD1-CD1 4.04Å; I175-L186 HydrophobicContact CG2-CD2 4.13Å; I175-I212 HydrophobicContact CB-CB 4.44Å; I175-I212 PolarHBondContact N-O 2.87Å; I175-I212 PolarHBondContact O-N 2.9Å
176Q97.8Very high96.2Very high106 Ų10656.6 Ų56.650%0.49530%0.302SS..EExtended strand (participates in β ladder)trans-79.2123.8171.1-171.975.421.400108.9E178 V211Q176-E178 HydrophobicContact CG-CG 3.95Å; Q176-V211 VanDerWaalsContact OE1-CG2 3.24Å
177V97.9Very high96.5Very high1 Ų157.3 Ų57.31%0.00630%0.303CS..EExtended strand (participates in β ladder)trans-105.2120.8176.2-1790000109.3I175 Q182 A183 L186 V206 Q207 H209 C210I175-V177 HydrophobicContact CG2-CG2 4.36Å; V177-Q182 HydrophobicContact CG1-CB 3.98Å; V177-A183 HydrophobicContact CG1-CB 3.75Å; V177-L186 HydrophobicContact CG2-CD2 3.73Å; V177-V206 HydrophobicContact CG1-CG1 4.35Å; V177-V206 HydrophobicContact CG2-CG1 4.19Å; V177-Q207 WeakPolarHBondContact CG1-O 3.47Å; V177-H209 WeakPolarHBondContact O-CA 3.45Å; V177-C210 PolarHBondContact N-O 2.96Å; V177-C210 PolarHBondContact O-N 3.25Å
178E97.6Very high96.7Very high119 Ų11961 Ų6156%0.55632%0.323SS*.EExtended strand (participates in β ladder)trans-126.998.4-179.3-61.3-175.9174.900111.1Q176Q176-E178 HydrophobicContact CG-CG 3.95Å
179G97.9Very high97Very high22 Ų2262.5 Ų62.523%0.22732%0.324CS..SBendtrans92.7161.5-179.700000114.5R181 Q182 A183 S208G179-R181 VanDerWaalsContact C-N 3.27Å; G179-R181 PolarHBondContact O-N 3.41Å; G179-Q182 PolarHBondContact O-N 3.01Å; G179-A183 PolarHBondContact O-N 2.87Å; G179-S208 WeakPolarHBondContact CA-O 3.38Å; G179-S208 PolarHBondContact N-O 3.4Å
180S97.1Very high97.2Very high83 Ų8362 Ų6258%0.5832%0.32SS*.Hα-helixtrans-65.7-26.3-171.9-44.80000114.1L184 S208S180-L184 WeakPolarHBondContact O-CB 3.41Å; S180-L184 PolarHBondContact O-N 2.81Å; S180-S208 WeakPolarHBondContact CA-OG 3.47Å; S180-S208 WeakPolarHBondContact CB-OG 3.24Å; S180-S208 PolarHBondContact OG-OG 3.02Å
181R97.8Very high97.3Very high223 Ų22364.6 Ų64.684%0.84234%0.342SS*.Hα-helixtrans-65.6-45.5176.4179.1-177.5-84.3173.5-5.8111.5G179 A183 A185G179-R181 VanDerWaalsContact C-N 3.27Å; G179-R181 PolarHBondContact O-N 3.41Å; R181-A183 VanDerWaalsContact C-N 3.35Å; R181-A185 WeakPolarHBondContact O-CB 3.19Å; R181-A185 PolarHBondContact O-N 3.06Å
182Q97.8Very high97.3Very high91 Ų9170.6 Ų70.643%0.42537%0.369SS..Hα-helixtrans-68.1-39.6178.7-66.4-177900110.8V177 G179 L184 A185 L186V177-Q182 HydrophobicContact CG1-CB 3.98Å; G179-Q182 PolarHBondContact O-N 3.01Å; Q182-L184 PolarHBondContact O-N 2.9Å; Q182-A185 PolarHBondContact O-N 2.96Å; Q182-L186 WeakPolarHBondContact O-CB 3.31Å; Q182-L186 PolarHBondContact O-N 3.22Å
183A97.9Very high97.1Very high4 Ų466.9 Ų66.93%0.03335%0.349CS..Hα-helixtrans-58.2-48.7175.500000112V177 G179 R181 L186 Q187 V206 Q207V177-A183 HydrophobicContact CG1-CB 3.75Å; G179-A183 PolarHBondContact O-N 2.87Å; R181-A183 VanDerWaalsContact C-N 3.35Å; A183-L186 PolarHBondContact O-N 2.86Å; A183-Q187 WeakPolarHBondContact O-CB 3.31Å; A183-Q187 PolarHBondContact O-N 3Å; A183-V206 HydrophobicContact CB-CB 4.18Å; A183-V206 HydrophobicContact CB-CG1 3.88Å; A183-V206 WeakPolarHBondContact O-CB 3.36Å; A183-Q207 WeakPolarHBondContact CB-O 3.44Å
184L97.8Very high97.1Very high98 Ų9866.9 Ų66.951%0.51335%0.348SS..Hα-helixtrans-63.5-43.7178.4-173.763.2000111.9S180 Q182 L186 Q187 D188S180-L184 WeakPolarHBondContact O-CB 3.41Å; S180-L184 PolarHBondContact O-N 2.81Å; Q182-L184 PolarHBondContact O-N 2.9Å; L184-L186 VanDerWaalsContact C-N 3.35Å; L184-L186 PolarHBondContact O-N 3.4Å; L184-Q187 WeakPolarHBondContact O-CB 3.39Å; L184-Q187 PolarHBondContact O-N 2.84Å; L184-D188 PolarHBondContact O-N 2.86Å
185A97.6Very high97.1Very high59 Ų5965.1 Ų65.149%0.48834%0.335SS..Hα-helixtrans-61.8-41177.700000112.5R181 Q182 W189R181-A185 WeakPolarHBondContact O-CB 3.19Å; R181-A185 PolarHBondContact O-N 3.06Å; Q182-A185 PolarHBondContact O-N 2.96Å; A185-W189 VanDerWaalsContact O-CB 3.32Å; A185-W189 WeakPolarHBondContact O-CB 3.28Å; A185-W189 PolarHBondContact O-N 3.05Å
186L97.4Very high97.1Very high18 Ų1868.9 Ų68.99%0.09435%0.354CS..Hα-helixtrans-67.5-38.9176-178.458.4000111.7I175 V177 Q182 A183 L184 W189 A190 L203 V206 I212I175-L186 HydrophobicContact CD1-CD1 4.04Å; I175-L186 HydrophobicContact CG2-CD2 4.13Å; V177-L186 HydrophobicContact CG2-CD2 3.73Å; Q182-L186 WeakPolarHBondContact O-CB 3.31Å; Q182-L186 PolarHBondContact O-N 3.22Å; A183-L186 PolarHBondContact O-N 2.86Å; L184-L186 VanDerWaalsContact C-N 3.35Å; L184-L186 PolarHBondContact O-N 3.4Å; L186-W189 HydrophobicContact CD1-CE3 4.07Å; L186-W189 PolarHBondContact O-N 3.43Å; L186-A190 WeakPolarHBondContact O-CB 3.46Å; L186-A190 PolarHBondContact O-N 2.91Å; L186-L203 HydrophobicContact CG-CD2 4.47Å; L186-V206 HydrophobicContact CB-CG1 4.46Å; L186-V206 HydrophobicContact CD2-CG1 4.08Å; L186-V206 HydrophobicContact CG-CG2 4.44Å; L186-I212 HydrophobicContact CD2-CB 4.35Å; L186-I212 HydrophobicContact CD2-CG1 3.75Å
187Q97.8Very high97Very high60 Ų6068.1 Ų68.128%0.2836%0.361SS..Hα-helixtrans-63.5-45.3176-169.2178.1-70.200111.5A183 L184 W189 A190 A191 F204 V206A183-Q187 WeakPolarHBondContact O-CB 3.31Å; A183-Q187 PolarHBondContact O-N 3Å; L184-Q187 WeakPolarHBondContact O-CB 3.39Å; L184-Q187 PolarHBondContact O-N 2.84Å; Q187-W189 VanDerWaalsContact C-N 3.34Å; Q187-A190 PolarHBondContact O-N 2.85Å; Q187-A191 WeakPolarHBondContact O-CB 3.28Å; Q187-A191 PolarHBondContact O-N 3.31Å; Q187-F204 VanDerWaalsContact CD-O 3.31Å; Q187-F204 PolarHBondContact OE1-O 3.15Å; Q187-F204 VanDerWaalsContact OE1-O 3.11Å; Q187-V206 HydrophobicContact CB-CB 4.37Å; Q187-V206 HydrophobicContact CB-CG2 3.79Å; Q187-V206 HydrophobicContact CG-CG2 4.33Å
188D97.8Very high97Very high79 Ų7972.5 Ų72.542%0.42238%0.378SS..Hα-helixtrans-64.8-39.7176.9-71.1-19.4000111.4L184 A191 Q192L184-D188 PolarHBondContact O-N 2.86Å; D188-A191 WeakPolarHBondContact O-CB 3.31Å; D188-A191 PolarHBondContact O-N 3.07Å; D188-Q192 WeakPolarHBondContact O-CG 3.41Å; D188-Q192 PolarHBondContact O-N 3.36Å; D188-Q192 VanDerWaalsContact O-N 3.15Å
189W96.7Very high97.1Very high47 Ų4768.1 Ų68.118%0.17836%0.356CS..Hα-helixtrans-61.2-47.6173.6178.788.5000111.8R147 S169 N171 A185 L186 Q187 A191 Q192 R193R147-W189 HydrophobicContact CB-CH2 3.9Å; R147-W189 HydrophobicContact CB-CZ3 4.43Å; R147-W189 HydrophobicContact CG-CH2 3.91Å; R147-W189 HydrophobicContact CG-CZ3 4.42Å; S169-W189 WeakPolarHBondContact O-CH2 3.49Å; S169-W189 WeakPolarHBondContact O-CZ2 3.43Å; N171-W189 WeakPolarHBondContact ND2-CH2 3.47Å; N171-W189 WeakPolarHBondContact ND2-CZ2 3.32Å; A185-W189 VanDerWaalsContact O-CB 3.32Å; A185-W189 WeakPolarHBondContact O-CB 3.28Å; A185-W189 PolarHBondContact O-N 3.05Å; L186-W189 HydrophobicContact CD1-CE3 4.07Å; L186-W189 PolarHBondContact O-N 3.43Å; Q187-W189 VanDerWaalsContact C-N 3.34Å; W189-A191 VanDerWaalsContact C-N 3.27Å; W189-A191 PolarHBondContact O-N 2.9Å; W189-Q192 PolarHBondContact O-N 3.2Å; W189-Q192 VanDerWaalsContact O-N 3.13Å; W189-R193 HydrophobicContact CD2-CB 4.47Å; W189-R193 HydrophobicContact CH2-CB 4.32Å; W189-R193 HydrophobicContact CZ2-CB 4.05Å; W189-R193 HydrophobicContact CZ2-CG 4.35Å; W189-R193 VanDerWaalsContact NE1-NH1 3.18Å; W189-R193 WeakPolarHBondContact O-CB 3.38Å; W189-R193 PolarHBondContact O-N 2.93Å
190A97Very high97.1Very high0 Ų067.1 Ų67.10%035%0.346CS..Hα-helixtrans-64.8-34.4177.200000111.5L186 Q187 Q192 R193 C194 R199 L203L186-A190 WeakPolarHBondContact O-CB 3.46Å; L186-A190 PolarHBondContact O-N 2.91Å; Q187-A190 PolarHBondContact O-N 2.85Å; A190-Q192 PolarHBondContact O-N 2.6Å; A190-R193 PolarHBondContact O-N 3.23Å; A190-C194 VanDerWaalsContact O-CB 3.29Å; A190-C194 WeakPolarHBondContact O-CB 3.41Å; A190-C194 PolarHBondContact O-N 2.91Å; A190-R199 VanDerWaalsContact O-CZ 3.28Å; A190-R199 PolarHBondContact O-NE 2.8Å; A190-R199 PolarHBondContact O-NH2 3.46Å; A190-R199 VanDerWaalsContact O-NH2 3.1Å; A190-L203 HydrophobicContact CB-CB 3.93Å; A190-L203 HydrophobicContact CB-CD1 4.26Å; A190-L203 HydrophobicContact CB-CD2 4.22Å; A190-L203 HydrophobicContact CB-CG 4.37Å
191A96.7Very high97.1Very high55 Ų5566.3 Ų66.346%0.45534%0.339SS..Hα-helixtrans-57.8-37.7173.400000112.7Q187 D188 W189 R199Q187-A191 WeakPolarHBondContact O-CB 3.28Å; Q187-A191 PolarHBondContact O-N 3.31Å; D188-A191 WeakPolarHBondContact O-CB 3.31Å; D188-A191 PolarHBondContact O-N 3.07Å; W189-A191 VanDerWaalsContact C-N 3.27Å; W189-A191 PolarHBondContact O-N 2.9Å; A191-R199 VanDerWaalsContact CA-NH2 3.32Å; A191-R199 PolarHBondContact O-NH2 3.15Å
192Q94.5Very high97.1Very high156 Ų15658.8 Ų58.873%0.72931%0.313SS*.Hα-helixtrans-85.4-34.6-179.3-66.817212.400113.6D188 W189 A190D188-Q192 WeakPolarHBondContact O-CG 3.41Å; D188-Q192 PolarHBondContact O-N 3.36Å; D188-Q192 VanDerWaalsContact O-N 3.15Å; W189-Q192 PolarHBondContact O-N 3.2Å; W189-Q192 VanDerWaalsContact O-N 3.13Å; A190-Q192 PolarHBondContact O-N 2.6Å
193R93.9Very high97.1Very high63 Ų6354.7 Ų54.724%0.23829%0.294CS..Hα-helixtrans-112-17.6-166.4-62.2-144.9179.2147.80116E61 S169 W189 A190E61-R193 IonicContact OE1-CZ 2.82Å; E61-R193 IonicContact OE1-NH2 3.99Å; E61-R193 PolarHBondContact OE1-NH2 3.07Å; E61-R193 IonicContact OE2-NH2 3.68Å; S169-R193 PolarHBondContact OG-O 2.98Å; W189-R193 HydrophobicContact CD2-CB 4.47Å; W189-R193 HydrophobicContact CH2-CB 4.32Å; W189-R193 HydrophobicContact CZ2-CB 4.05Å; W189-R193 HydrophobicContact CZ2-CG 4.35Å; W189-R193 VanDerWaalsContact NE1-NH1 3.18Å; W189-R193 WeakPolarHBondContact O-CB 3.38Å; W189-R193 PolarHBondContact O-N 2.93Å; A190-R193 PolarHBondContact O-N 3.23Å
194C96.2Very high97Very high5 Ų558.5 Ų58.53%0.03431%0.31CS..SBendtrans-106.7124.4178.2-53.60000109.2R147 A190 I196 R199R147-C194 PolarHBondContact O-SG 2.76Å; A190-C194 VanDerWaalsContact O-CB 3.29Å; A190-C194 WeakPolarHBondContact O-CB 3.41Å; A190-C194 PolarHBondContact O-N 2.91Å; C194-I196 PolarHBondContact O-N 2.77Å; C194-R199 HydrophobicContact CB-CB 4.35Å; C194-R199 HydrophobicContact CB-CG 4.06Å; C194-R199 PolarHBondContact O-NE 2.9Å; C194-R199 PolarHBondContact O-NH2 2.77Å
195T96.1Very high96.9Very high40 Ų4058.3 Ų58.325%0.24532%0.317CS..  trans-59.3122.5177.6-58.80000110.6D148 K150 S197 Y198 R199D148-T195 VanDerWaalsContact OD1-CB 3.28Å; D148-T195 WeakPolarHBondContact OD1-CB 3.35Å; D148-T195 PolarHBondContact OD1-N 2.89Å; D148-T195 PolarHBondContact OD1-OG1 3.5Å; K150-T195 HydrophobicContact CD-CG2 4.23Å; K150-T195 VanDerWaalsContact CD-OG1 3.31Å; K150-T195 WeakPolarHBondContact CD-OG1 3.49Å; K150-T195 PolarHBondContact NZ-OG1 2.81Å; T195-S197 VanDerWaalsContact C-N 3.26Å; T195-S197 PolarHBondContact O-N 2.95Å; T195-S197 VanDerWaalsContact O-N 3.08Å; T195-Y198 HydrophobicContact CG2-CD2 4.03Å; T195-Y198 CarbonylContact O-C 3.54Å; T195-Y198 PolarHBondContact O-N 2.79Å; T195-R199 PolarHBondContact O-N 2.74Å
196I97.1Very high96.8Very high117 Ų11756.2 Ų56.260%0.630%0.298SS*.G310 helixtrans-52.5-38.3-170.2-167.9172.5000114.2C194 Y198 F204C194-I196 PolarHBondContact O-N 2.77Å; I196-Y198 VanDerWaalsContact C-N 3.29Å; I196-Y198 PolarHBondContact O-N 2.73Å; I196-F204 HydrophobicContact CG1-CE1 3.94Å; I196-F204 HydrophobicContact CG1-CZ 4.27Å; I196-F204 WeakPolarHBondContact O-CZ 3.41Å
197S97.5Very high96.8Very high90 Ų9061.8 Ų61.863%0.62932%0.324SS*.G310 helixtrans-76.3-13.4-178.358.40000114.5T195T195-S197 VanDerWaalsContact C-N 3.26Å; T195-S197 PolarHBondContact O-N 2.95Å; T195-S197 VanDerWaalsContact O-N 3.08Å
198Y97.9Very high96.7Very high93 Ų9360.8 Ų60.837%0.36532%0.323SS..G310 helixtrans-117.66.7178.5-65.7-88.5000111.7K150 P151 T195 I196K150-Y198 HydrophobicContact CB-CD1 4.17Å; K150-Y198 HydrophobicContact CB-CD2 3.76Å; K150-Y198 HydrophobicContact CB-CE1 4.28Å; K150-Y198 HydrophobicContact CB-CE2 3.89Å; K150-Y198 HydrophobicContact CB-CG 3.93Å; P151-Y198 VanDerWaalsContact CD-OH 3.29Å; P151-Y198 WeakPolarHBondContact CD-OH 3.42Å; T195-Y198 HydrophobicContact CG2-CD2 4.03Å; T195-Y198 CarbonylContact O-C 3.54Å; T195-Y198 PolarHBondContact O-N 2.79Å; I196-Y198 VanDerWaalsContact C-N 3.29Å; I196-Y198 PolarHBondContact O-N 2.73Å
199R98.3Very high96.7Very high27 Ų2763.8 Ų63.810%0.10233%0.334CS..  trans-75.6134.8-177.1-175.3-177.3-56.4162.87109.9A190 A191 C194 T195 L203 F204 W219A190-R199 VanDerWaalsContact O-CZ 3.28Å; A190-R199 PolarHBondContact O-NE 2.8Å; A190-R199 PolarHBondContact O-NH2 3.46Å; A190-R199 VanDerWaalsContact O-NH2 3.1Å; A191-R199 VanDerWaalsContact CA-NH2 3.32Å; A191-R199 PolarHBondContact O-NH2 3.15Å; C194-R199 HydrophobicContact CB-CB 4.35Å; C194-R199 HydrophobicContact CB-CG 4.06Å; C194-R199 PolarHBondContact O-NE 2.9Å; C194-R199 PolarHBondContact O-NH2 2.77Å; T195-R199 PolarHBondContact O-N 2.74Å; R199-L203 HydrophobicContact CG-CB 3.78Å; R199-L203 HydrophobicContact CG-CD1 4.2Å; R199-F204 HydrophobicContact CB-CE2 3.75Å; R199-F204 HydrophobicContact CB-CZ 3.79Å; R199-F204 HydrophobicContact CG-CD2 4.24Å; R199-F204 HydrophobicContact CG-CE2 3.85Å; R199-F204 HydrophobicContact CG-CZ 4.16Å; R199-F204 WeakPolarHBondContact O-CE2 3.39Å; R199-W219 PolarHBondContact O-NE1 3.45Å; R199-W219 VanDerWaalsContact O-NE1 3.15Å
200A97.9Very high96.7Very high2 Ų262.7 Ų62.72%0.01733%0.334CS..  trans-64.4142.4174.500000112E202 L203 F204 T216 W219A200-E202 VanDerWaalsContact C-N 3.26Å; A200-E202 HydrophobicContact CB-CG 4.37Å; A200-E202 WeakPolarHBondContact CB-OE2 3.42Å; A200-E202 PolarHBondContact O-N 2.61Å; A200-L203 HydrophobicContact CB-CD1 4.42Å; A200-L203 WeakPolarHBondContact O-CB 3.48Å; A200-L203 PolarHBondContact O-N 3.31Å; A200-F204 WeakPolarHBondContact O-CD2 3.47Å; A200-T216 HydrophobicContact CB-CG2 3.98Å; A200-W219 VanDerWaalsContact CA-CD1 3.46Å; A200-W219 HydrophobicContact CB-CB 4.06Å; A200-W219 HydrophobicContact CB-CG 4.11Å
201P97.9Very high96.8Very high65 Ų6566 Ų6642%0.42235%0.354SS..G310 helixtrans-57.2-37.3-174.220.1-31.5000113.3L203 F204 W219P201-L203 PolarHBondContact O-N 2.78Å; P201-L203 VanDerWaalsContact O-N 3.1Å; P201-F204 PolarHBondContact O-N 2.95Å; P201-F204 VanDerWaalsContact O-N 3.08Å; P201-W219 VanDerWaalsContact CD-CD2 3.46Å; P201-W219 HydrophobicContact CG-CD2 4.31Å; P201-W219 HydrophobicContact CG-CE3 4.18Å; P201-W219 HydrophobicContact CG-CH2 4.32Å; P201-W219 HydrophobicContact CG-CZ2 4.43Å; P201-W219 HydrophobicContact CG-CZ3 4.19Å
202E97.6Very high96.8Very high66 Ų6663.6 Ų63.631%0.30833%0.333SS..G310 helixtrans-63.1-13.4178.363.3-90.1-14900114.1A200 I212 T216A200-E202 VanDerWaalsContact C-N 3.26Å; A200-E202 HydrophobicContact CB-CG 4.37Å; A200-E202 WeakPolarHBondContact CB-OE2 3.42Å; A200-E202 PolarHBondContact O-N 2.61Å; E202-I212 HydrophobicContact CB-CD1 3.77Å; E202-I212 HydrophobicContact CG-CD1 3.63Å; E202-T216 HydrophobicContact CG-CG2 4.2Å; E202-T216 WeakPolarHBondContact OE1-CG2 3.47Å
203L97.4Very high97Very high4 Ų457.3 Ų57.32%0.02131%0.305CS..G310 helixtrans-96.2-5.5176.4-64.3175.7000114L186 A190 R199 A200 P201 I212 T216L186-L203 HydrophobicContact CG-CD2 4.47Å; A190-L203 HydrophobicContact CB-CB 3.93Å; A190-L203 HydrophobicContact CB-CD1 4.26Å; A190-L203 HydrophobicContact CB-CD2 4.22Å; A190-L203 HydrophobicContact CB-CG 4.37Å; R199-L203 HydrophobicContact CG-CB 3.78Å; R199-L203 HydrophobicContact CG-CD1 4.2Å; A200-L203 HydrophobicContact CB-CD1 4.42Å; A200-L203 WeakPolarHBondContact O-CB 3.48Å; A200-L203 PolarHBondContact O-N 3.31Å; P201-L203 PolarHBondContact O-N 2.78Å; P201-L203 VanDerWaalsContact O-N 3.1Å; L203-I212 HydrophobicContact CD2-CG2 4.01Å; L203-T216 HydrophobicContact CD1-CG2 4.12Å; L203-T216 HydrophobicContact CG-CG2 4.34Å
204F96.9Very high97.2Very high84 Ų8457.5 Ų57.537%0.36831%0.308SS..THydrogen-bonded Turntrans-88.2-32.5175.6-73.1-90000113.5Q187 I196 R199 A200 P201Q187-F204 VanDerWaalsContact CD-O 3.31Å; Q187-F204 PolarHBondContact OE1-O 3.15Å; Q187-F204 VanDerWaalsContact OE1-O 3.11Å; I196-F204 HydrophobicContact CG1-CE1 3.94Å; I196-F204 HydrophobicContact CG1-CZ 4.27Å; I196-F204 WeakPolarHBondContact O-CZ 3.41Å; R199-F204 HydrophobicContact CB-CE2 3.75Å; R199-F204 HydrophobicContact CB-CZ 3.79Å; R199-F204 HydrophobicContact CG-CD2 4.24Å; R199-F204 HydrophobicContact CG-CE2 3.85Å; R199-F204 HydrophobicContact CG-CZ 4.16Å; R199-F204 WeakPolarHBondContact O-CE2 3.39Å; A200-F204 WeakPolarHBondContact O-CD2 3.47Å; P201-F204 PolarHBondContact O-N 2.95Å; P201-F204 VanDerWaalsContact O-N 3.08Å
205S94.1Very high97.3Very high95 Ų9565 Ų6566%0.66434%0.336SS*.SBendtrans-137.773.8-179.8-65.30000108Q207S205-Q207 PolarHBondContact O-N 3.24Å
206V96.3Very high97.4Very high14 Ų1463.6 Ų63.69%0.08533%0.327CS..  trans-65.7124.6-175.4-1760000108.7V177 A183 L186 Q187V177-V206 HydrophobicContact CG1-CG1 4.35Å; V177-V206 HydrophobicContact CG2-CG1 4.19Å; A183-V206 HydrophobicContact CB-CB 4.18Å; A183-V206 HydrophobicContact CB-CG1 3.88Å; A183-V206 WeakPolarHBondContact O-CB 3.36Å; L186-V206 HydrophobicContact CB-CG1 4.46Å; L186-V206 HydrophobicContact CD2-CG1 4.08Å; L186-V206 HydrophobicContact CG-CG2 4.44Å; Q187-V206 HydrophobicContact CB-CB 4.37Å; Q187-V206 HydrophobicContact CB-CG2 3.79Å; Q187-V206 HydrophobicContact CG-CG2 4.33Å
207Q96.9Very high97.5Very high135 Ų13558.2 Ų58.263%0.63130%0.3SS*.  trans-73.9151.1-179.9-64.6-176.9-2.900110.9V177 A183 S205 H209 C210V177-Q207 WeakPolarHBondContact CG1-O 3.47Å; A183-Q207 WeakPolarHBondContact CB-O 3.44Å; S205-Q207 PolarHBondContact O-N 3.24Å; Q207-H209 PolarHBondContact O-N 2.82Å; Q207-C210 HydrophobicContact CB-CB 4.04Å; Q207-C210 PolarHBondContact O-SG 2.83Å
208S96.3Very high97.5Very high40 Ų4059.4 Ų59.428%0.2830%0.303SS..SBendtrans-68-18.6179.3-65.20000113.6G179 S180G179-S208 WeakPolarHBondContact CA-O 3.38Å; G179-S208 PolarHBondContact N-O 3.4Å; S180-S208 WeakPolarHBondContact CA-OG 3.47Å; S180-S208 WeakPolarHBondContact CB-OG 3.24Å; S180-S208 PolarHBondContact OG-OG 3.02Å
209H97.3Very high97.5Very high141 Ų14163.9 Ų63.965%0.65332%0.319SS*.EExtended strand (participates in β ladder)trans-140.890.3177.4-65.1-70.9000109.3V177 Q207V177-H209 WeakPolarHBondContact O-CA 3.45Å; Q207-H209 PolarHBondContact O-N 2.82Å
210C97.7Very high97.5Very high24 Ų2465.8 Ų65.816%0.16233%0.33CS..EExtended strand (participates in β ladder)trans-149.9174179.766.10000112V177 Q207V177-C210 PolarHBondContact N-O 2.96Å; V177-C210 PolarHBondContact O-N 3.25Å; Q207-C210 HydrophobicContact CB-CB 4.04Å; Q207-C210 PolarHBondContact O-SG 2.83Å
211V97.9Very high97.4Very high69 Ų6969.1 Ų69.142%0.41835%0.347SS..EExtended strand (participates in β ladder)trans-118124.1169.6-173.70000107.4C174 Q176C174-V211 WeakPolarHBondContact SG-CG1 3.22Å; Q176-V211 VanDerWaalsContact OE1-CG2 3.24Å
212I97.9Very high97.4Very high5 Ų569.3 Ų69.33%0.02634%0.342CS..EExtended strand (participates in β ladder)trans-100.7125.5167.7-57.8-61.6000106.8C174 I175 L186 E202 L203 T216C174-I212 CarbonylContact C-O 3.55Å; C174-I212 WeakPolarHBondContact CA-O 3.37Å; I175-I212 HydrophobicContact CB-CB 4.44Å; I175-I212 PolarHBondContact N-O 2.87Å; I175-I212 PolarHBondContact O-N 2.9Å; L186-I212 HydrophobicContact CD2-CB 4.35Å; L186-I212 HydrophobicContact CD2-CG1 3.75Å; E202-I212 HydrophobicContact CB-CD1 3.77Å; E202-I212 HydrophobicContact CG-CD1 3.63Å; L203-I212 HydrophobicContact CD2-CG2 4.01Å; I212-T216 HydrophobicContact CG2-CG2 3.73Å
213D98.1Very high97.4Very high24 Ų2469.5 Ų69.513%0.12834%0.344CS..  trans-122.5-168.8-17865.126.6000112.2R147 A173 R215R147-D213 PolarHBondContact NH1-O 3.44Å; A173-D213 CarbonylContact O-C 3.59Å; A173-D213 VanDerWaalsContact O-C 3.27Å; A173-D213 WeakPolarHBondContact O-CA 3.32Å; D213-R215 VanDerWaalsContact CG-NE 3.27Å; D213-R215 PolarHBondContact O-N 2.88Å; D213-R215 WeakPolarHBondContact OD1-CB 3.22Å; D213-R215 VanDerWaalsContact OD1-CG 3.26Å; D213-R215 WeakPolarHBondContact OD1-CG 3.39Å; D213-R215 IonicContact OD1-CZ 3.78Å; D213-R215 PolarHBondContact OD1-N 2.89Å; D213-R215 IonicContact OD1-NE 2.9Å; D213-R215 PolarHBondContact OD1-NE 3.33Å; D213-R215 IonicContact OD1-NH2 3.83Å; D213-R215 IonicContact OD2-CZ 3.13Å; D213-R215 IonicContact OD2-NE 2.88Å; D213-R215 PolarHBondContact OD2-NE 3.32Å; D213-R215 IonicContact OD2-NH2 2.63Å; D213-R215 PolarHBondContact OD2-NH2 3.32Å
214E98.1Very high97.4Very high68 Ų6873.6 Ų73.632%0.31837%0.365SS..G310 helixtrans-67.4-11.2-179.470.3-77175.600114.6H140 A145 A173 T216 D217H140-E214 HydrophobicContact CB-CG 4.2Å; A145-E214 HydrophobicContact CB-CB 4.3Å; A173-E214 HydrophobicContact CB-CB 3.99Å; E214-T216 PolarHBondContact O-N 3.1Å; E214-D217 WeakPolarHBondContact O-CB 3.33Å; E214-D217 PolarHBondContact O-N 3.47Å
215R98.4Very high97.4Very high163 Ų16372.9 Ų72.962%0.61536%0.364SS*.G310 helixtrans-62.7-15.3177.4-66176.9-75.4176.1-4.9112.6D213 D217 V218 W219D213-R215 VanDerWaalsContact CG-NE 3.27Å; D213-R215 PolarHBondContact O-N 2.88Å; D213-R215 WeakPolarHBondContact OD1-CB 3.22Å; D213-R215 VanDerWaalsContact OD1-CG 3.26Å; D213-R215 WeakPolarHBondContact OD1-CG 3.39Å; D213-R215 IonicContact OD1-CZ 3.78Å; D213-R215 PolarHBondContact OD1-N 2.89Å; D213-R215 IonicContact OD1-NE 2.9Å; D213-R215 PolarHBondContact OD1-NE 3.33Å; D213-R215 IonicContact OD1-NH2 3.83Å; D213-R215 IonicContact OD2-CZ 3.13Å; D213-R215 IonicContact OD2-NE 2.88Å; D213-R215 PolarHBondContact OD2-NE 3.32Å; D213-R215 IonicContact OD2-NH2 2.63Å; D213-R215 PolarHBondContact OD2-NH2 3.32Å; R215-D217 PolarHBondContact O-N 3.27Å; R215-V218 WeakPolarHBondContact O-CB 3.42Å; R215-V218 PolarHBondContact O-N 3.42Å; R215-W219 PolarHBondContact O-N 3Å
216T98.1Very high97.7Very high9 Ų971.4 Ų71.46%0.05534%0.343CS..G310 helixtrans-58.7-27.5169.364.60000113.3R147 A200 E202 L203 I212 E214 V218R147-T216 PolarHBondContact NH1-OG1 3.22Å; A200-T216 HydrophobicContact CB-CG2 3.98Å; E202-T216 HydrophobicContact CG-CG2 4.2Å; E202-T216 WeakPolarHBondContact OE1-CG2 3.47Å; L203-T216 HydrophobicContact CD1-CG2 4.12Å; L203-T216 HydrophobicContact CG-CG2 4.34Å; I212-T216 HydrophobicContact CG2-CG2 3.73Å; E214-T216 PolarHBondContact O-N 3.1Å; T216-V218 VanDerWaalsContact C-N 3.32Å
217D98.5Very high97.8Very high5 Ų575.8 Ų75.83%0.02736%0.363CS..G310 helixtrans-82.2-12.4177.9-65.4-20.5000112.9L136 H140 A145 H146 R147 E214 R215L136-D217 HydrophobicContact CD1-CB 4.49Å; L136-D217 HydrophobicContact CD2-CB 4.16Å; H140-D217 IonicContact CD2-OD2 2.73Å; H140-D217 IonicContact CE1-OD2 3.87Å; H140-D217 IonicContact NE2-OD2 3.53Å; H140-D217 PolarHBondContact NE2-OD2 3.15Å; A145-D217 WeakPolarHBondContact CA-OD2 3.2Å; H146-D217 PolarHBondContact N-OD1 3.35Å; H146-D217 PolarHBondContact N-OD2 3.16Å; R147-D217 PolarHBondContact N-OD1 3.04Å; E214-D217 WeakPolarHBondContact O-CB 3.33Å; E214-D217 PolarHBondContact O-N 3.47Å; R215-D217 PolarHBondContact O-N 3.27Å
218V98.4Very high97.8Very high115 Ų11570.8 Ų70.870%0.69734%0.341SS*.THydrogen-bonded Turntrans-87.8-27.3179.9-1800000111.4R215 T216R215-V218 WeakPolarHBondContact O-CB 3.42Å; R215-V218 PolarHBondContact O-N 3.42Å; T216-V218 VanDerWaalsContact C-N 3.32Å
219W97.3Very high98Very high187 Ų18773.6 Ų73.671%0.70835%0.346SS*.  trans-65.90173.2174-89.5000111.7R199 A200 P201 R215R199-W219 PolarHBondContact O-NE1 3.45Å; R199-W219 VanDerWaalsContact O-NE1 3.15Å; A200-W219 VanDerWaalsContact CA-CD1 3.46Å; A200-W219 HydrophobicContact CB-CB 4.06Å; A200-W219 HydrophobicContact CB-CG 4.11Å; P201-W219 VanDerWaalsContact CD-CD2 3.46Å; P201-W219 HydrophobicContact CG-CD2 4.31Å; P201-W219 HydrophobicContact CG-CE3 4.18Å; P201-W219 HydrophobicContact CG-CH2 4.32Å; P201-W219 HydrophobicContact CG-CZ2 4.43Å; P201-W219 HydrophobicContact CG-CZ3 4.19Å; R215-W219 PolarHBondContact O-N 3Å

Retrieved 219 of 219 residues in 248.8 ms (Link to these results)

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