A0A087XG80_POEFO Loading...

methylated diphthine methylhydrolase

AlphaFold DB , UniProt , Accession A0A087XG80, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 440 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
1M45.7Very low81.8Confident122 Ų12273.9 Ų73.960%0.60136%0.362SS*.  0116.50-71.4-178.5-81.400105.9Q404M1-Q404 HydrophobicContact CE-CG 3.64Å; M1-Q404 HydrophobicContact SD-CG 4.16Å
2A60Low82.9Confident46 Ų4673.4 Ų73.438%0.3837%0.366SS..  trans-76.6154.517400000108.5E433A2-E433 HydrophobicContact CB-CG 4.37Å; A2-E433 WeakPolarHBondContact CB-OE1 3.33Å; A2-E433 WeakPolarHBondContact CB-OE2 3.38Å; A2-E433 WeakPolarHBondContact O-CB 3.42Å; A2-E433 WeakPolarHBondContact O-CG 3.45Å; A2-E433 PolarHBondContact O-N 3.28Å
3W64.7Low84Confident34 Ų3470.9 Ų70.913%0.12935%0.352CS..EExtended strand (participates in β ladder)trans-116.6136.7-177.6-76.174.2000107.7L402 A406 W430 T431 P432W3-L402 HydrophobicContact CZ2-CB 3.73Å; W3-L402 HydrophobicContact CZ2-CD1 4.07Å; W3-A406 HydrophobicContact CH2-CB 3.62Å; W3-A406 HydrophobicContact CZ2-CB 4.13Å; W3-W430 VanDerWaalsContact CB-NE1 3.29Å; W3-W430 AromaticContact CD2-CE2 3.92Å; W3-W430 HydrophobicContact CD2-CZ2 4.12Å; W3-W430 AromaticContact CD2-NE1 3.74Å; W3-W430 AromaticContact CE3-CD1 3.81Å; W3-W430 AromaticContact CE3-CD2 3.98Å; W3-W430 HydrophobicContact CE3-CD2 3.98Å; W3-W430 AromaticContact CE3-CE2 3.64Å; W3-W430 HydrophobicContact CE3-CG 4.09Å; W3-W430 HydrophobicContact CE3-CZ2 4.17Å; W3-W430 AromaticContact CE3-NE1 3.53Å; W3-W430 HydrophobicContact CG-CZ2 4.38Å; W3-W430 AromaticContact CG-NE1 3.68Å; W3-W430 HydrophobicContact CZ3-CD2 4.36Å; W3-T431 WeakPolarHBondContact CA-O 3.07Å; W3-P432 HydrophobicContact CE3-CG 4.33Å; W3-P432 HydrophobicContact CH2-CB 4.31Å; W3-P432 HydrophobicContact CH2-CG 3.68Å; W3-P432 HydrophobicContact CZ2-CB 4.48Å; W3-P432 HydrophobicContact CZ2-CG 4.29Å; W3-P432 HydrophobicContact CZ3-CB 4.35Å; W3-P432 HydrophobicContact CZ3-CG 3.72Å
4K81.9Confident84.9Confident134 Ų13471.9 Ų71.958%0.58336%0.359SS*.EExtended strand (participates in β ladder)trans-86.7116.7174-167.4174.8-176.5174.80108.8W430 T431K4-W430 WeakPolarHBondContact O-CA 3.07Å; K4-T431 PolarHBondContact N-O 3.46Å; K4-T431 PolarHBondContact O-N 3.35Å
5S89.7Confident85.8Confident47 Ų4767.1 Ų67.133%0.32934%0.335SS..EExtended strand (participates in β ladder)trans-107.9129.2174.6-175.70000108.9V316 A317 W428S5-V316 VanDerWaalsContact CB-O 3.23Å; S5-V316 WeakPolarHBondContact CB-O 3.32Å; S5-V316 PolarHBondContact OG-O 2.98Å; S5-A317 WeakPolarHBondContact OG-CB 3.49Å; S5-W428 PolarHBondContact OG-NE1 3.02Å
6R91.5Very high86.5Confident150 Ų15069.2 Ų69.257%0.56634%0.344SS*.EExtended strand (participates in β ladder)trans-138.6128.6-179.4-175-178.3-177.8-1771.5110.7W428 D429R6-W428 WeakPolarHBondContact O-CA 3.23Å; R6-D429 PolarHBondContact N-O 3.22Å; R6-D429 PolarHBondContact O-N 2.91Å
7T93.4Very high87.1Confident49 Ų4966.8 Ų66.830%0.30133%0.332SS..EExtended strand (participates in β ladder)trans-103.6146.6169.455.10000110.3A317 S318 W426 R427T7-A317 HydrophobicContact CG2-CB 4.21Å; T7-S318 PolarHBondContact OG1-O 2.89Å; T7-W426 HydrophobicContact CG2-CE3 4.19Å; T7-W426 HydrophobicContact CG2-CZ3 3.78Å; T7-R427 CarbonylContact C-O 3.4Å; T7-R427 WeakPolarHBondContact CA-O 3.41Å
8R92.2Very high87.6Confident119 Ų11963.3 Ų63.345%0.44932%0.315SS..EExtended strand (participates in β ladder)trans-143.4121.5177.8178.3179.1177.3-171.1-2.9109.9L10 W426 R427R8-L10 HydrophobicContact CG-CD2 4.42Å; R8-L10 PolarHBondContact O-N 3.48Å; R8-W426 CarbonylContact O-C 3.59Å; R8-W426 VanDerWaalsContact O-CA 3.31Å; R8-W426 WeakPolarHBondContact O-CA 3.41Å; R8-W426 WeakPolarHBondContact O-CB 3.37Å; R8-R427 PolarHBondContact N-O 3.31Å; R8-R427 PolarHBondContact O-N 3.49Å
9S93.6Very high88.1Confident44 Ų4459.9 Ų59.931%0.30830%0.299SS..EExtended strand (participates in β ladder)trans-65131.2167.4-170.80000110Y319S9-Y319 WeakPolarHBondContact CB-OH 3.42Å; S9-Y319 PolarHBondContact OG-OH 2.81Å
10L93.4Very high88.6Confident40 Ų4057.2 Ų57.221%0.20929%0.285CS..EExtended strand (participates in β ladder)trans-101.9-43.9176.5-60.2-179.5000110.7R8 F63 P72 L412 V425 R427R8-L10 HydrophobicContact CG-CD2 4.42Å; R8-L10 PolarHBondContact O-N 3.48Å; L10-F63 HydrophobicContact CD1-CE2 4.31Å; L10-F63 HydrophobicContact CD1-CZ 4.46Å; L10-P72 HydrophobicContact CB-CG 4.28Å; L10-L412 HydrophobicContact CD1-CD1 3.54Å; L10-V425 WeakPolarHBondContact CA-O 3.31Å; L10-V425 HydrophobicContact CB-CG1 4.47Å; L10-V425 WeakPolarHBondContact CB-O 3.32Å; L10-V425 HydrophobicContact CD1-CG1 4.38Å; L10-V425 PolarHBondContact N-O 3.1Å; L10-R427 HydrophobicContact CD1-CB 4.19Å; L10-R427 HydrophobicContact CD2-CB 4.32Å; L10-R427 HydrophobicContact CG-CB 4.29Å
11Q94.3Very high89.1Confident28 Ų2854.5 Ų54.513%0.13127%0.272CS..EExtended strand (participates in β ladder)trans-153.3148.6176.2-177171.7-12.600110.3P71 P72 L73 V425Q11-P71 HydrophobicContact CG-CB 4.46Å; Q11-P72 HydrophobicContact CB-CG 3.98Å; Q11-L73 PolarHBondContact NE2-O 2.97Å; Q11-V425 PolarHBondContact N-O 3.24Å; Q11-V425 VanDerWaalsContact N-O 3.08Å; Q11-V425 PolarHBondContact O-N 3.12Å
12V95.1Very high91.6Very high68 Ų6848.7 Ų48.741%0.41224%0.243SC..EExtended strand (participates in β ladder)trans-121.8130.9165.6-172.20000107M422 L423 H424V12-M422 HydrophobicContact CG1-CB 3.83Å; V12-M422 HydrophobicContact CG1-CG 3.88Å; V12-M422 HydrophobicContact CG1-SD 3.65Å; V12-L423 CarbonylContact C-O 3.52Å; V12-L423 WeakPolarHBondContact CA-O 3.46Å; V12-H424 WeakPolarHBondContact CG2-ND1 3.2Å
13F96.4Very high93.4Very high41 Ų4146.8 Ų46.818%0.1823%0.226CC..EExtended strand (participates in β ladder)trans-122.2127.1-177.3-177-83.7000109.1T15 Y59 F61 L423F13-T15 HydrophobicContact CD1-CG2 3.9Å; F13-T15 HydrophobicContact CE1-CG2 4.32Å; F13-T15 PolarHBondContact O-N 3.04Å; F13-Y59 HydrophobicContact CE1-CD1 4.48Å; F13-Y59 HydrophobicContact CE1-CE1 4.18Å; F13-F61 HydrophobicContact CD1-CE1 4.16Å; F13-F61 AromaticContact CD1-CZ 3.84Å; F13-F61 HydrophobicContact CD1-CZ 3.84Å; F13-F61 HydrophobicContact CD2-CE1 4.14Å; F13-F61 AromaticContact CE1-CE1 3.92Å; F13-F61 HydrophobicContact CE1-CE1 3.92Å; F13-F61 AromaticContact CE1-CZ 3.67Å; F13-F61 HydrophobicContact CE1-CZ 3.67Å; F13-F61 AromaticContact CE2-CE1 3.9Å; F13-F61 HydrophobicContact CE2-CE1 3.9Å; F13-F61 HydrophobicContact CE2-CZ 4.48Å; F13-F61 HydrophobicContact CG-CE1 4.27Å; F13-F61 HydrophobicContact CG-CZ 4.32Å; F13-F61 AromaticContact CZ-CE1 3.78Å; F13-F61 HydrophobicContact CZ-CE1 3.78Å; F13-F61 HydrophobicContact CZ-CZ 4.02Å; F13-L423 HydrophobicContact CB-CB 4.35Å; F13-L423 PolarHBondContact N-O 3.07Å; F13-L423 PolarHBondContact O-N 3.45Å
14D96.9Very high95Very high85 Ų8545.4 Ų45.446%0.45522%0.221SC..EExtended strand (participates in β ladder)trans-79.2114.7174.1-175.5-11.4000109.2E16 M422D14-E16 VanDerWaalsContact C-N 3.27Å; D14-E16 WeakPolarHBondContact OD1-CA 3.37Å; D14-E16 PolarHBondContact OD1-N 2.81Å; D14-M422 HydrophobicContact CB-CE 4.1Å; D14-M422 HydrophobicContact CB-SD 4.13Å
15T97.6Very high95.8Very high0 Ų039.1 Ų39.10%019%0.194CC..  trans-86.76.2-178.859.50000113.3F13 L17 A19 Y59 H421 L423F13-T15 HydrophobicContact CD1-CG2 3.9Å; F13-T15 HydrophobicContact CE1-CG2 4.32Å; F13-T15 PolarHBondContact O-N 3.04Å; T15-L17 PolarHBondContact O-N 3.27Å; T15-L17 PolarHBondContact OG1-O 2.89Å; T15-A19 HydrophobicContact CG2-CB 4.3Å; T15-Y59 HydrophobicContact CG2-CE2 4.45Å; T15-Y59 PolarHBondContact O-OH 2.96Å; T15-H421 PolarHBondContact N-O 3.08Å; T15-H421 PolarHBondContact OG1-O 3.21Å; T15-L423 HydrophobicContact CG2-CB 3.77Å
16E97Very high96.1Very high100 Ų10037.3 Ų37.347%0.46718%0.181SC..SBendtrans63-25.9179.9-54.5167.1-154.500115.2D14 R57 R78D14-E16 VanDerWaalsContact C-N 3.27Å; D14-E16 WeakPolarHBondContact OD1-CA 3.37Å; D14-E16 PolarHBondContact OD1-N 2.81Å; E16-R57 IonicContact OE2-CZ 3.85Å; E16-R57 IonicContact OE2-NH1 2.66Å; E16-R57 PolarHBondContact OE2-NH1 2.76Å; E16-R57 IonicContact OE2-NH2 2.78Å; E16-R78 IonicContact OE1-CZ 3.91Å; E16-R78 IonicContact OE1-NH1 3.5Å; E16-R78 PolarHBondContact OE1-NH1 2.88Å; E16-R78 IonicContact OE1-NH2 2.71Å; E16-R78 IonicContact OE2-NH1 3.37Å
17L96.6Very high96.3Very high28 Ų2831.2 Ų31.215%0.14716%0.16CC..SBendtrans-122.4163.7176-58.9-178.9000108.4T15 A19 T38 Q40 R57 H421T15-L17 PolarHBondContact O-N 3.27Å; T15-L17 PolarHBondContact OG1-O 2.89Å; L17-A19 PolarHBondContact O-N 3.08Å; L17-A19 VanDerWaalsContact O-N 3.09Å; L17-T38 HydrophobicContact CB-CG2 4.21Å; L17-T38 WeakPolarHBondContact CD1-OG1 3.42Å; L17-Q40 HydrophobicContact CB-CB 4.34Å; L17-Q40 HydrophobicContact CD2-CB 3.95Å; L17-Q40 HydrophobicContact CD2-CG 4.08Å; L17-R57 HydrophobicContact CD1-CB 4.09Å; L17-H421 VanDerWaalsContact C-ND1 3.28Å; L17-H421 WeakPolarHBondContact O-CB 3.49Å
18S96.9Very high96.3Very high4 Ų433.6 Ų33.63%0.02818%0.178CC..EExtended strand (participates in β ladder)trans-63.4118.4-179.5-66.60000112.2D20 T38 Y39 F418 H421S18-D20 PolarHBondContact O-N 3.19Å; S18-T38 CarbonylContact O-C 3.55Å; S18-T38 WeakPolarHBondContact O-CA 3.45Å; S18-T38 VanDerWaalsContact O-CB 3.25Å; S18-T38 WeakPolarHBondContact O-CB 3.18Å; S18-Y39 VanDerWaalsContact CB-O 3.23Å; S18-Y39 WeakPolarHBondContact CB-O 3.31Å; S18-Y39 PolarHBondContact O-N 2.8Å; S18-F418 WeakPolarHBondContact CA-O 3.2Å; S18-F418 WeakPolarHBondContact CB-O 3.44Å; S18-F418 PolarHBondContact OG-O 3.08Å; S18-H421 WeakPolarHBondContact CA-ND1 3.41Å; S18-H421 PolarHBondContact N-ND1 3.43Å; S18-H421 VanDerWaalsContact N-ND1 3.19Å; S18-H421 PolarHBondContact OG-CE1 3.18Å; S18-H421 PolarHBondContact OG-ND1 3.04Å
19A97.4Very high96.3Very high0 Ų033.4 Ų33.40%019%0.192CC..EExtended strand (participates in β ladder)trans-68.3124.8177.100000109.1T15 L17 C416 F418T15-A19 HydrophobicContact CG2-CB 4.3Å; L17-A19 PolarHBondContact O-N 3.08Å; L17-A19 VanDerWaalsContact O-N 3.09Å; A19-C416 HydrophobicContact CB-CB 3.76Å; A19-C416 WeakPolarHBondContact O-CB 3.44Å; A19-F418 WeakPolarHBondContact O-CA 3.46Å
20D97.6Very high96.4Very high5 Ų532.1 Ų32.13%0.02718%0.183CC..EExtended strand (participates in β ladder)trans-118.5-52.5-170.5-173.486000111.7S18 G37 Y327 G328 F418S18-D20 PolarHBondContact O-N 3.19Å; D20-G37 PolarHBondContact N-O 3.4Å; D20-Y327 VanDerWaalsContact O-CB 3.27Å; D20-Y327 WeakPolarHBondContact O-CB 3.3Å; D20-Y327 WeakPolarHBondContact OD1-CD1 3.2Å; D20-G328 WeakPolarHBondContact O-CA 3.48Å; D20-G328 PolarHBondContact O-N 3.36Å; D20-F418 HydrophobicContact CB-CD2 4.4Å; D20-F418 HydrophobicContact CB-CE2 4.27Å; D20-F418 WeakPolarHBondContact OD1-CE2 3.44Å
21T98.5Very high96.5Very high1 Ų132.5 Ų32.51%0.00618%0.184CC..EExtended strand (participates in β ladder)trans-132.2148.9-175-177.30000111.7C36 G37 I84 L87T21-C36 CarbonylContact O-C 3.58Å; T21-C36 WeakPolarHBondContact O-CA 3.31Å; T21-G37 PolarHBondContact N-O 2.84Å; T21-G37 VanDerWaalsContact N-O 3.12Å; T21-G37 PolarHBondContact O-N 2.85Å; T21-I84 HydrophobicContact CG2-CG2 3.84Å; T21-L87 HydrophobicContact CG2-CB 4.04Å; T21-L87 HydrophobicContact CG2-CD1 3.83Å; T21-L87 HydrophobicContact CG2-CG 3.63Å
22V98.7Very high96.6Very high0 Ų033 Ų330%019%0.187CC..EExtended strand (participates in β ladder)trans-148.4138.1-177.263.40000110.7L34 A35 D330 A414 C416 L423V22-L34 HydrophobicContact CG2-CD1 3.28Å; V22-L34 HydrophobicContact CG2-CD2 4.16Å; V22-L34 HydrophobicContact CG2-CG 3.9Å; V22-A35 CarbonylContact C-O 3.59Å; V22-A35 VanDerWaalsContact CA-O 3.3Å; V22-A35 WeakPolarHBondContact CA-O 3.46Å; V22-A35 WeakPolarHBondContact CG2-O 3.41Å; V22-D330 WeakPolarHBondContact O-CB 3.06Å; V22-A414 HydrophobicContact CG1-CB 4.4Å; V22-A414 HydrophobicContact CG2-CB 3.69Å; V22-C416 VanDerWaalsContact CB-SG 3.58Å; V22-L423 HydrophobicContact CB-CD1 4.41Å; V22-L423 HydrophobicContact CG2-CD1 3.92Å
23E98.5Very high96.8Very high6 Ų629.9 Ų29.93%0.02817%0.169CC..EExtended strand (participates in β ladder)trans-145127.3-178.3-66.4-78.6126.800112A35 L87 W89 K279 D330E23-A35 PolarHBondContact N-O 3.42Å; E23-A35 PolarHBondContact O-N 3.32Å; E23-L87 VanDerWaalsContact CD-O 3.26Å; E23-L87 HydrophobicContact CG-CB 3.98Å; E23-L87 WeakPolarHBondContact CG-O 3.29Å; E23-W89 PolarHBondContact O-NE1 3.32Å; E23-K279 WeakPolarHBondContact OE1-CE 3.33Å; E23-K279 IonicContact OE1-NZ 3.72Å; E23-K279 PolarHBondContact OE1-NZ 2.82Å; E23-K279 IonicContact OE2-NZ 3.75Å; E23-K279 PolarHBondContact OE2-NZ 2.87Å; E23-D330 WeakPolarHBondContact CA-OD2 3.32Å
24W98.6Very high96.9Very high5 Ų528 Ų282%0.01916%0.16CC..EExtended strand (participates in β ladder)trans-80138.3167.9-69.395000110.2P26 L34 F63 W89 D330 W331 L412 A414W24-P26 WeakPolarHBondContact O-CD 3.33Å; W24-L34 HydrophobicContact CD2-CB 4.29Å; W24-L34 HydrophobicContact CD2-CD1 3.63Å; W24-L34 HydrophobicContact CD2-CG 4.47Å; W24-L34 HydrophobicContact CE3-CB 3.9Å; W24-L34 HydrophobicContact CE3-CD1 4.12Å; W24-L34 HydrophobicContact CG-CD1 3.86Å; W24-L34 HydrophobicContact CH2-CB 4.1Å; W24-L34 HydrophobicContact CH2-CD2 4.1Å; W24-L34 HydrophobicContact CH2-CG 4.47Å; W24-L34 HydrophobicContact CZ2-CB 4.47Å; W24-L34 HydrophobicContact CZ2-CD1 4.07Å; W24-L34 HydrophobicContact CZ2-CD2 3.94Å; W24-L34 HydrophobicContact CZ2-CG 4.39Å; W24-L34 HydrophobicContact CZ3-CB 3.8Å; W24-F63 HydrophobicContact CH2-CB 3.69Å; W24-F63 HydrophobicContact CH2-CD2 4.15Å; W24-F63 HydrophobicContact CH2-CG 4.05Å; W24-F63 HydrophobicContact CZ3-CB 3.66Å; W24-F63 HydrophobicContact CZ3-CG 4.36Å; W24-W89 VanDerWaalsContact O-CD1 3.3Å; W24-D330 PolarHBondContact N-OD2 3.2Å; W24-W331 VanDerWaalsContact CD1-C 3.42Å; W24-L412 HydrophobicContact CH2-CD2 3.72Å; W24-L412 HydrophobicContact CH2-CG 4.37Å; W24-L412 HydrophobicContact CZ2-CD2 3.92Å; W24-L412 HydrophobicContact CZ2-CG 4.07Å; W24-L412 HydrophobicContact CZ3-CD2 4.32Å; W24-A414 HydrophobicContact CZ2-CB 3.97Å
25C98.3Very high97Very high1 Ų123.9 Ų23.91%0.00714%0.138CC..  trans-66.8123.8176.3-179.60000110.2L27 S30 H31 I33 W89C25-L27 VanDerWaalsContact C-N 3.28Å; C25-L27 PolarHBondContact O-N 2.92Å; C25-S30 VanDerWaalsContact CB-O 3.29Å; C25-S30 WeakPolarHBondContact CB-O 3.3Å; C25-H31 WeakPolarHBondContact O-CA 3.39Å; C25-I33 HydrophobicContact CB-CB 4.08Å; C25-I33 PolarHBondContact N-O 2.8Å; C25-W89 HydrophobicContact CB-CD2 3.92Å; C25-W89 HydrophobicContact CB-CE3 4.4Å; C25-W89 HydrophobicContact CB-CG 4.26Å; C25-W89 HydrophobicContact CB-CZ2 4.07Å
26P96.6Very high97Very high10 Ų1023.9 Ų23.97%0.06514%0.138CC..  trans-83.6-3.9-175.234.1-36.5000113.2W24 H31 W89W24-P26 WeakPolarHBondContact O-CD 3.33Å; P26-H31 PolarHBondContact O-NE2 2.88Å; P26-W89 HydrophobicContact CG-CB 3.93Å
27L95.7Very high97.1Very high22 Ų2219.1 Ų19.112%0.11512%0.116CC..SBendtrans-99132.1-173.3-67.4174.9000111.5C25 S30 H31 H91 P93 P98C25-L27 VanDerWaalsContact C-N 3.28Å; C25-L27 PolarHBondContact O-N 2.92Å; L27-S30 CarbonylContact O-C 3.51Å; L27-S30 WeakPolarHBondContact O-CA 3.45Å; L27-S30 PolarHBondContact O-N 3Å; L27-H31 VanDerWaalsContact C-CD2 3.42Å; L27-H31 PolarHBondContact O-CD2 3.03Å; L27-H31 PolarHBondContact O-N 2.86Å; L27-H91 WeakPolarHBondContact CD2-O 3.4Å; L27-P93 HydrophobicContact CD1-CB 4.39Å; L27-P98 HydrophobicContact CB-CG 4.43Å; L27-P98 HydrophobicContact CD1-CB 4.02Å; L27-P98 HydrophobicContact CD1-CG 4.2Å
28S92.2Very high97.2Very high98 Ų9817.8 Ų17.869%0.68511%0.109SC*.THydrogen-bonded Turntrans-73.2140.2170.2-178.70000110.7H31S28-H31 PolarHBondContact N-NE2 2.82Å
29P92.8Very high97.2Very high115 Ų11519.3 Ų19.375%0.74712%0.115SC*.THydrogen-bonded Turncis-86.90.84.734.9-35.9000115.1H31P29-H31 PolarHBondContact O-N 2.92Å
30S95.6Very high97.1Very high17 Ų1721.8 Ų21.812%0.11913%0.126CC..G310 helixtrans-79.124.2-169.7-52.60000115.7C25 L27 D32 I33C25-S30 VanDerWaalsContact CB-O 3.29Å; C25-S30 WeakPolarHBondContact CB-O 3.3Å; L27-S30 CarbonylContact O-C 3.51Å; L27-S30 WeakPolarHBondContact O-CA 3.45Å; L27-S30 PolarHBondContact O-N 3Å; S30-D32 PolarHBondContact O-N 2.99Å; S30-D32 VanDerWaalsContact O-N 3.07Å; S30-I33 WeakPolarHBondContact O-CB 3.33Å; S30-I33 PolarHBondContact O-N 2.87Å
31H96.1Very high96.9Very high48 Ų4825.2 Ų25.222%0.22214%0.144CC..G310 helixtrans-60.8-20.4179.9-69.3173.3000113.7C25 P26 L27 S28 P29 I33 S332 R333 V334C25-H31 WeakPolarHBondContact O-CA 3.39Å; P26-H31 PolarHBondContact O-NE2 2.88Å; L27-H31 VanDerWaalsContact C-CD2 3.42Å; L27-H31 PolarHBondContact O-CD2 3.03Å; L27-H31 PolarHBondContact O-N 2.86Å; S28-H31 PolarHBondContact N-NE2 2.82Å; P29-H31 PolarHBondContact O-N 2.92Å; H31-I33 VanDerWaalsContact C-N 3.32Å; H31-S332 PolarHBondContact O-OG 2.98Å; H31-R333 HydrophobicContact CB-CB 4.15Å; H31-R333 PolarHBondContact ND1-O 2.85Å; H31-V334 HydrophobicContact CB-CG2 4.06Å; H31-V334 WeakPolarHBondContact O-CG2 3.44Å
32D95.8Very high96.2Very high38 Ų3829.4 Ų29.420%0.20316%0.163CC..G310 helixtrans-82.9-4.3176.965.7-33000113.8S30 Q62 F63 V334S30-D32 PolarHBondContact O-N 2.99Å; S30-D32 VanDerWaalsContact O-N 3.07Å; D32-Q62 WeakPolarHBondContact OD2-CG 3.25Å; D32-Q62 PolarHBondContact OD2-NE2 3.3Å; D32-F63 HydrophobicContact CB-CB 4.48Å; D32-F63 WeakPolarHBondContact CB-O 3.32Å; D32-F63 PolarHBondContact O-N 2.67Å; D32-V334 HydrophobicContact CB-CG2 4.21Å
33I98.2Very high95.2Very high4 Ų438.4 Ų38.42%0.02120%0.203CC..EExtended strand (participates in β ladder)trans-88.6129.6179-57.4-55000110.5C25 S30 H31 L60 F61 Q62 L76 W89 L114 C122C25-I33 HydrophobicContact CB-CB 4.08Å; C25-I33 PolarHBondContact N-O 2.8Å; S30-I33 WeakPolarHBondContact O-CB 3.33Å; S30-I33 PolarHBondContact O-N 2.87Å; H31-I33 VanDerWaalsContact C-N 3.32Å; I33-L60 HydrophobicContact CG2-CD1 3.54Å; I33-L60 HydrophobicContact CG2-CG 4.26Å; I33-F61 WeakPolarHBondContact CA-O 3.09Å; I33-Q62 HydrophobicContact CD1-CB 4.17Å; I33-Q62 HydrophobicContact CD1-CG 4.11Å; I33-L76 HydrophobicContact CD1-CD1 4.1Å; I33-W89 HydrophobicContact CG2-CH2 4.29Å; I33-W89 HydrophobicContact CG2-CZ2 4.03Å; I33-L114 HydrophobicContact CG1-CD2 4.22Å; I33-L114 HydrophobicContact CG2-CD2 4.31Å; I33-C122 WeakPolarHBondContact CD1-SG 3.37Å
34L98.7Very high93.9Very high0 Ų039.7 Ų39.70%021%0.214CC..EExtended strand (participates in β ladder)trans-122.1127.7-180-178.763.7000109.9V22 W24 F61 L73 A414 L423 V425V22-L34 HydrophobicContact CG2-CD1 3.28Å; V22-L34 HydrophobicContact CG2-CD2 4.16Å; V22-L34 HydrophobicContact CG2-CG 3.9Å; W24-L34 HydrophobicContact CD2-CB 4.29Å; W24-L34 HydrophobicContact CD2-CD1 3.63Å; W24-L34 HydrophobicContact CD2-CG 4.47Å; W24-L34 HydrophobicContact CE3-CB 3.9Å; W24-L34 HydrophobicContact CE3-CD1 4.12Å; W24-L34 HydrophobicContact CG-CD1 3.86Å; W24-L34 HydrophobicContact CH2-CB 4.1Å; W24-L34 HydrophobicContact CH2-CD2 4.1Å; W24-L34 HydrophobicContact CH2-CG 4.47Å; W24-L34 HydrophobicContact CZ2-CB 4.47Å; W24-L34 HydrophobicContact CZ2-CD1 4.07Å; W24-L34 HydrophobicContact CZ2-CD2 3.94Å; W24-L34 HydrophobicContact CZ2-CG 4.39Å; W24-L34 HydrophobicContact CZ3-CB 3.8Å; L34-F61 HydrophobicContact CB-CB 4.27Å; L34-F61 PolarHBondContact N-O 2.82Å; L34-F61 PolarHBondContact O-N 3.26Å; L34-L73 HydrophobicContact CB-CD1 4.49Å; L34-L73 HydrophobicContact CD2-CD1 4Å; L34-L73 HydrophobicContact CD2-CD2 4.27Å; L34-A414 HydrophobicContact CD1-CB 3.94Å; L34-A414 HydrophobicContact CD2-CB 3.86Å; L34-L423 HydrophobicContact CD2-CD2 4.19Å; L34-V425 HydrophobicContact CD2-CG2 4.32Å
35A98.8Very high92Very high0 Ų049 Ų490%026%0.258CS..EExtended strand (participates in β ladder)trans-102.6138.9169.400000109.8V22 E23 L58 Y59 L87 W89 L100V22-A35 CarbonylContact C-O 3.59Å; V22-A35 VanDerWaalsContact CA-O 3.3Å; V22-A35 WeakPolarHBondContact CA-O 3.46Å; V22-A35 WeakPolarHBondContact CG2-O 3.41Å; E23-A35 PolarHBondContact N-O 3.42Å; E23-A35 PolarHBondContact O-N 3.32Å; A35-L58 HydrophobicContact CB-CD1 4.39Å; A35-Y59 WeakPolarHBondContact CA-O 3.41Å; A35-L87 HydrophobicContact CB-CD1 4.23Å; A35-W89 HydrophobicContact CB-CZ2 4.09Å; A35-L100 HydrophobicContact CB-CD1 4.37Å; A35-L100 HydrophobicContact CB-CD2 3.91Å
36C98.9Very high90.1Very high0 Ų052.3 Ų52.30%029%0.292CS..EExtended strand (participates in β ladder)trans-132.5129.7174.4179.50000109.6T21 Y59 F61 L423T21-C36 CarbonylContact O-C 3.58Å; T21-C36 WeakPolarHBondContact O-CA 3.31Å; C36-Y59 PolarHBondContact N-O 3.07Å; C36-Y59 PolarHBondContact O-N 3.22Å; C36-F61 HydrophobicContact CB-CE2 4Å; C36-L423 HydrophobicContact CB-CD2 4.09Å
37G98.8Very high88.1Confident0 Ų054.5 Ų54.50%032%0.316CS..EExtended strand (participates in β ladder)trans-109.8139.1177.300000110.7D20 T21D20-G37 PolarHBondContact N-O 3.4Å; T21-G37 PolarHBondContact N-O 2.84Å; T21-G37 VanDerWaalsContact N-O 3.12Å; T21-G37 PolarHBondContact O-N 2.85Å
38T98.7Very high86.4Confident0 Ų063.2 Ų63.20%036%0.356CS..EExtended strand (participates in β ladder)trans-113154.8177.669.50000112.4L17 S18 G56 R57 Y59 I84L17-T38 HydrophobicContact CB-CG2 4.21Å; L17-T38 WeakPolarHBondContact CD1-OG1 3.42Å; S18-T38 CarbonylContact O-C 3.55Å; S18-T38 WeakPolarHBondContact O-CA 3.45Å; S18-T38 VanDerWaalsContact O-CB 3.25Å; S18-T38 WeakPolarHBondContact O-CB 3.18Å; T38-G56 VanDerWaalsContact O-CA 3.25Å; T38-G56 WeakPolarHBondContact O-CA 3.42Å; T38-R57 PolarHBondContact N-O 3.34Å; T38-R57 WeakPolarHBondContact OG1-CB 3.37Å; T38-R57 PolarHBondContact OG1-N 2.88Å; T38-R57 PolarHBondContact OG1-O 3.4Å; T38-Y59 HydrophobicContact CG2-CD2 4.14Å; T38-Y59 HydrophobicContact CG2-CE2 3.87Å; T38-I84 PolarHBondContact O-N 3.15Å
39Y97.1Very high84.7Confident36 Ų3666.6 Ų66.614%0.14137%0.367CS..EExtended strand (participates in β ladder)trans-128.6126.6176.3179-72.9000108.9S18 L41 R54 A83 L85 F418S18-Y39 VanDerWaalsContact CB-O 3.23Å; S18-Y39 WeakPolarHBondContact CB-O 3.31Å; S18-Y39 PolarHBondContact O-N 2.8Å; Y39-L41 HydrophobicContact CE1-CB 4.07Å; Y39-R54 WeakPolarHBondContact OH-CD 3.17Å; Y39-R54 PolarHBondContact OH-NE 2.88Å; Y39-R54 VanDerWaalsContact OH-NE 3.09Å; Y39-A83 HydrophobicContact CD2-CB 3.35Å; Y39-A83 HydrophobicContact CE2-CB 3.72Å; Y39-A83 HydrophobicContact CG-CB 3.79Å; Y39-L85 HydrophobicContact CD2-CD1 4.04Å; Y39-L85 HydrophobicContact CD2-CD2 3.92Å; Y39-L85 HydrophobicContact CE2-CD1 4.09Å; Y39-L85 HydrophobicContact CE2-CD2 4.04Å; Y39-F418 HydrophobicContact CD1-CE2 4.23Å; Y39-F418 AromaticContact CD1-CZ 3.79Å; Y39-F418 HydrophobicContact CD1-CZ 3.79Å; Y39-F418 HydrophobicContact CG-CE2 4.44Å; Y39-F418 HydrophobicContact CG-CZ 4.43Å
40Q95.9Very high83.3Confident51 Ų5163.2 Ų63.224%0.23835%0.349CS..EExtended strand (participates in β ladder)trans-134.4121171.4-174.864.558.800109.8L17 Q42 R54 T55L17-Q40 HydrophobicContact CB-CB 4.34Å; L17-Q40 HydrophobicContact CD2-CB 3.95Å; L17-Q40 HydrophobicContact CD2-CG 4.08Å; Q40-Q42 HydrophobicContact CG-CG 4.2Å; Q40-R54 WeakPolarHBondContact O-CA 3.47Å; Q40-T55 WeakPolarHBondContact CA-O 3.45Å; Q40-T55 WeakPolarHBondContact CB-O 3.5Å; Q40-T55 PolarHBondContact N-O 3.39Å; Q40-T55 PolarHBondContact O-N 2.84Å
41L91.7Very high81.9Confident78 Ų7866.5 Ų66.541%0.40838%0.376SS..EExtended strand (participates in β ladder)trans-84.9120166.4-170.267.4000108.2Y39 P52 R54Y39-L41 HydrophobicContact CE1-CB 4.07Å; L41-P52 HydrophobicContact CD1-CB 3.85Å; L41-P52 HydrophobicContact CD1-CG 4.43Å; L41-P52 HydrophobicContact CG-CB 4.43Å; L41-R54 HydrophobicContact CD1-CG 3.73Å
42Q85.8Confident80.9Confident88 Ų8867.5 Ų67.541%0.41139%0.387SS..EExtended strand (participates in β ladder)trans-101.4132.1172-57-176.517.200108.8Q40 P52 S53 T55Q40-Q42 HydrophobicContact CG-CG 4.2Å; Q42-P52 WeakPolarHBondContact O-CA 3.5Å; Q42-P52 WeakPolarHBondContact O-CB 3.45Å; Q42-S53 PolarHBondContact N-O 2.83Å; Q42-S53 PolarHBondContact O-N 2.91Å; Q42-T55 PolarHBondContact NE2-OG1 3.49Å
43K77.1Confident80.5Confident190 Ų19068.1 Ų68.183%0.82640%0.395SS*.PPolyproline II helixtrans-65.5139.3168.9-66.7-176.3-179.5-179.20107.8E45K43-E45 PolarHBondContact O-N 2.89Å
44A69.9Low80.3Confident33 Ų3372.6 Ų72.627%0.27341%0.411SS..PPolyproline II helixtrans-66.9126.9-174.800000111.4G46 A50 A51A44-G46 PolarHBondContact O-N 2.8Å; A44-A50 HydrophobicContact CB-CB 3.34Å; A44-A50 WeakPolarHBondContact CB-O 3.35Å; A44-A51 WeakPolarHBondContact CB-O 3.5Å
45E58.7Low80.2Confident201 Ų20174.5 Ų74.594%0.93942%0.423SS*.THydrogen-bonded Turntrans-82.190.9171.2-66-167.8163.500108.4K43K43-E45 PolarHBondContact O-N 2.89Å
46G58.5Low80.1Confident69 Ų6974.6 Ų74.671%0.71142%0.424SS*.THydrogen-bonded Turntrans173.90.5-178.400000118.6A44A44-G46 PolarHBondContact O-N 2.8Å
47G56.1Low80.1Confident56 Ų5676.1 Ų76.158%0.57743%0.43SS*.SBendtrans101.7179.3-172.400000112.2D49 A50G47-D49 PolarHBondContact O-N 3.29Å; G47-D49 VanDerWaalsContact O-N 3.08Å; G47-A50 PolarHBondContact O-N 2.75Å
48E58.3Low80.1Confident206 Ų20676.2 Ų76.296%0.96343%0.43SS*.THydrogen-bonded Turntrans-62.6-15.7-171-66.7-178.8162.100114.7
49D58.2Low80.1Confident169 Ų16976.2 Ų76.290%0.90443%0.43SS*.THydrogen-bonded Turntrans-98-5.6-175.3-71.3-35.5000115.2G47G47-D49 PolarHBondContact O-N 3.29Å; G47-D49 VanDerWaalsContact O-N 3.08Å
50A62Low80.2Confident44 Ų4474.5 Ų74.536%0.36442%0.423SS..SBendtrans-85131.6-178.300000110.9A44 G47A44-A50 HydrophobicContact CB-CB 3.34Å; A44-A50 WeakPolarHBondContact CB-O 3.35Å; G47-A50 PolarHBondContact O-N 2.75Å
51A67.1Low80.3Confident85 Ų8572 Ų7270%0.70241%0.412SS*.PPolyproline II helixtrans-69.1137.8-178.200000110.8A44 S53A44-A51 WeakPolarHBondContact CB-O 3.5Å; A51-S53 PolarHBondContact O-N 3.31Å
52P75.3Confident80.5Confident69 Ų6969.9 Ų69.945%0.44840%0.4SS..PPolyproline II helixtrans-62.4135.1176.827.4-34.2000110L41 Q42L41-P52 HydrophobicContact CD1-CB 3.85Å; L41-P52 HydrophobicContact CD1-CG 4.43Å; L41-P52 HydrophobicContact CG-CB 4.43Å; Q42-P52 WeakPolarHBondContact O-CA 3.5Å; Q42-P52 WeakPolarHBondContact O-CB 3.45Å
53S87.1Confident80.9Confident52 Ų5266.2 Ų66.236%0.36438%0.383SS..EExtended strand (participates in β ladder)trans-91.8143.7177.471.50000110.1Q42 A51Q42-S53 PolarHBondContact N-O 2.83Å; Q42-S53 PolarHBondContact O-N 2.91Å; A51-S53 PolarHBondContact O-N 3.31Å
54R93.9Very high81.6Confident98 Ų9863.4 Ų63.437%0.3737%0.367SS..EExtended strand (participates in β ladder)trans-113.3103.8178.5-72.4-177.2-177.6102.1-3.8108.7Y39 Q40 L41 A83 A105Y39-R54 WeakPolarHBondContact OH-CD 3.17Å; Y39-R54 PolarHBondContact OH-NE 2.88Å; Y39-R54 VanDerWaalsContact OH-NE 3.09Å; Q40-R54 WeakPolarHBondContact O-CA 3.47Å; L41-R54 HydrophobicContact CD1-CG 3.73Å; R54-A83 HydrophobicContact CB-CB 3.74Å; R54-A83 PolarHBondContact O-N 2.85Å; R54-A105 HydrophobicContact CB-CB 3.75Å; R54-A105 HydrophobicContact CG-CB 4.35Å
55T96.3Very high81.9Confident39 Ų3966.7 Ų66.724%0.23937%0.372CS..EExtended strand (participates in β ladder)trans-108.7148.2-178.857.20000110.3Q40 Q42Q40-T55 WeakPolarHBondContact CA-O 3.45Å; Q40-T55 WeakPolarHBondContact CB-O 3.5Å; Q40-T55 PolarHBondContact N-O 3.39Å; Q40-T55 PolarHBondContact O-N 2.84Å; Q42-T55 PolarHBondContact NE2-OG1 3.49Å
56G97.5Very high82.4Confident2 Ų263 Ų632%0.02136%0.355CS..EExtended strand (participates in β ladder)trans-148.8178.5179.200000111.6T38 T81T38-G56 VanDerWaalsContact O-CA 3.25Å; T38-G56 WeakPolarHBondContact O-CA 3.42Å; G56-T81 CarbonylContact C-O 3.59Å; G56-T81 PolarHBondContact N-O 2.93Å; G56-T81 CarbonylContact O-C 3.58Å; G56-T81 PolarHBondContact O-N 2.99Å; G56-T81 PolarHBondContact O-OG1 2.78Å
57R98.4Very high82.3Confident32 Ų3261.5 Ų61.512%0.12134%0.339CS..EExtended strand (participates in β ladder)trans-148.2133178.5-173.6175.4-73.8152.20109.8E16 L17 T38 Y59 R78 L79 D80 I84E16-R57 IonicContact OE2-CZ 3.85Å; E16-R57 IonicContact OE2-NH1 2.66Å; E16-R57 PolarHBondContact OE2-NH1 2.76Å; E16-R57 IonicContact OE2-NH2 2.78Å; L17-R57 HydrophobicContact CD1-CB 4.09Å; T38-R57 PolarHBondContact N-O 3.34Å; T38-R57 WeakPolarHBondContact OG1-CB 3.37Å; T38-R57 PolarHBondContact OG1-N 2.88Å; T38-R57 PolarHBondContact OG1-O 3.4Å; R57-Y59 HydrophobicContact CB-CD2 4.36Å; R57-Y59 HydrophobicContact CB-CE2 3.91Å; R57-Y59 WeakPolarHBondContact CD-OH 3.42Å; R57-Y59 HydrophobicContact CG-CD2 3.99Å; R57-Y59 HydrophobicContact CG-CE2 3.63Å; R57-Y59 PolarHBondContact NH1-OH 2.82Å; R57-R78 HydrophobicContact CG-CB 4.36Å; R57-L79 CarbonylContact C-O 3.49Å; R57-L79 VanDerWaalsContact CA-O 3.31Å; R57-L79 WeakPolarHBondContact CA-O 3.5Å; R57-L79 WeakPolarHBondContact CG-O 3.15Å; R57-D80 IonicContact CZ-OD1 2.91Å; R57-D80 IonicContact NE-OD1 3.96Å; R57-D80 PolarHBondContact NE-OD1 3.2Å; R57-D80 IonicContact NH2-OD1 3.81Å; R57-D80 PolarHBondContact NH2-OD1 3.33Å; R57-I84 WeakPolarHBondContact O-CD1 3.39Å
58L98.8Very high82.3Confident2 Ų265.2 Ų65.21%0.0135%0.353CS..EExtended strand (participates in β ladder)trans-95.2116.1170.3177.756.8000108.6A35 R78 L79 I84 L87 L100 M102 Y112 L124A35-L58 HydrophobicContact CB-CD1 4.39Å; L58-R78 CarbonylContact O-C 3.58Å; L58-R78 WeakPolarHBondContact O-CA 3.47Å; L58-L79 HydrophobicContact CB-CB 4.4Å; L58-L79 PolarHBondContact N-O 3.2Å; L58-L79 PolarHBondContact O-N 3.05Å; L58-I84 HydrophobicContact CB-CD1 3.81Å; L58-L87 HydrophobicContact CD1-CD1 3.76Å; L58-L87 HydrophobicContact CD1-CD2 4.02Å; L58-L100 HydrophobicContact CD1-CD2 4.23Å; L58-L100 HydrophobicContact CD2-CD2 4.16Å; L58-M102 HydrophobicContact CB-SD 4.41Å; L58-M102 HydrophobicContact CD2-SD 4.06Å; L58-Y112 HydrophobicContact CD2-CD2 4.29Å; L58-Y112 HydrophobicContact CD2-CE2 4.14Å; L58-L124 HydrophobicContact CD2-CD1 3.62Å; L58-L124 HydrophobicContact CG-CD1 4.16Å
59Y98.8Very high82.8Confident0 Ų064.1 Ų64.10%035%0.35CS..EExtended strand (participates in β ladder)trans-98.6139.9171.3-69.2-92.8000110.5F13 T15 A35 C36 T38 R57 F61 E75 R78F13-Y59 HydrophobicContact CE1-CD1 4.48Å; F13-Y59 HydrophobicContact CE1-CE1 4.18Å; T15-Y59 HydrophobicContact CG2-CE2 4.45Å; T15-Y59 PolarHBondContact O-OH 2.96Å; A35-Y59 WeakPolarHBondContact CA-O 3.41Å; C36-Y59 PolarHBondContact N-O 3.07Å; C36-Y59 PolarHBondContact O-N 3.22Å; T38-Y59 HydrophobicContact CG2-CD2 4.14Å; T38-Y59 HydrophobicContact CG2-CE2 3.87Å; R57-Y59 HydrophobicContact CB-CD2 4.36Å; R57-Y59 HydrophobicContact CB-CE2 3.91Å; R57-Y59 WeakPolarHBondContact CD-OH 3.42Å; R57-Y59 HydrophobicContact CG-CD2 3.99Å; R57-Y59 HydrophobicContact CG-CE2 3.63Å; R57-Y59 PolarHBondContact NH1-OH 2.82Å; Y59-F61 HydrophobicContact CD1-CE2 4.34Å; Y59-F61 AromaticContact CD1-CZ 3.8Å; Y59-F61 HydrophobicContact CD1-CZ 3.8Å; Y59-F61 HydrophobicContact CG-CE2 4.01Å; Y59-F61 AromaticContact CG-CZ 3.92Å; Y59-F61 HydrophobicContact CG-CZ 3.92Å; Y59-E75 HydrophobicContact CD1-CG 4.34Å; Y59-R78 HydrophobicContact CD1-CB 4.09Å; Y59-R78 HydrophobicContact CE1-CB 4.18Å
60L98.6Very high83.7Confident0 Ų059.3 Ų59.30%033%0.33CS..EExtended strand (participates in β ladder)trans-117.2127.7168.3-170.575000108.7I33 L76 Q77 W89 L114 L124I33-L60 HydrophobicContact CG2-CD1 3.54Å; I33-L60 HydrophobicContact CG2-CG 4.26Å; L60-L76 HydrophobicContact CD2-CB 4.22Å; L60-L76 HydrophobicContact CD2-CD1 4.17Å; L60-L76 HydrophobicContact CG-CB 4.46Å; L60-L76 HydrophobicContact CG-CD1 4.45Å; L60-L76 PolarHBondContact O-N 3.29Å; L60-Q77 HydrophobicContact CB-CB 4.04Å; L60-Q77 HydrophobicContact CD2-CB 4.48Å; L60-Q77 PolarHBondContact N-O 2.86Å; L60-Q77 PolarHBondContact O-N 3.43Å; L60-W89 HydrophobicContact CD1-CH2 4.4Å; L60-W89 HydrophobicContact CD1-CZ2 4.32Å; L60-L114 HydrophobicContact CD1-CD1 4.34Å; L60-L114 HydrophobicContact CD2-CD1 3.82Å; L60-L124 HydrophobicContact CD1-CD1 4.17Å; L60-L124 HydrophobicContact CD1-CD2 4.47Å; L60-L124 HydrophobicContact CD1-CG 4.15Å; L60-L124 HydrophobicContact CD2-CG 4.19Å
61F98Very high84.9Confident0 Ų061 Ų610%034%0.337CS..EExtended strand (participates in β ladder)trans-124.4156178.9-58.1-87.7000111.7F13 I33 L34 C36 Y59 L73 T74 E75 L423F13-F61 HydrophobicContact CD1-CE1 4.16Å; F13-F61 AromaticContact CD1-CZ 3.84Å; F13-F61 HydrophobicContact CD1-CZ 3.84Å; F13-F61 HydrophobicContact CD2-CE1 4.14Å; F13-F61 AromaticContact CE1-CE1 3.92Å; F13-F61 HydrophobicContact CE1-CE1 3.92Å; F13-F61 AromaticContact CE1-CZ 3.67Å; F13-F61 HydrophobicContact CE1-CZ 3.67Å; F13-F61 AromaticContact CE2-CE1 3.9Å; F13-F61 HydrophobicContact CE2-CE1 3.9Å; F13-F61 HydrophobicContact CE2-CZ 4.48Å; F13-F61 HydrophobicContact CG-CE1 4.27Å; F13-F61 HydrophobicContact CG-CZ 4.32Å; F13-F61 AromaticContact CZ-CE1 3.78Å; F13-F61 HydrophobicContact CZ-CE1 3.78Å; F13-F61 HydrophobicContact CZ-CZ 4.02Å; I33-F61 WeakPolarHBondContact CA-O 3.09Å; L34-F61 HydrophobicContact CB-CB 4.27Å; L34-F61 PolarHBondContact N-O 2.82Å; L34-F61 PolarHBondContact O-N 3.26Å; C36-F61 HydrophobicContact CB-CE2 4Å; Y59-F61 HydrophobicContact CD1-CE2 4.34Å; Y59-F61 AromaticContact CD1-CZ 3.8Å; Y59-F61 HydrophobicContact CD1-CZ 3.8Å; Y59-F61 HydrophobicContact CG-CE2 4.01Å; Y59-F61 AromaticContact CG-CZ 3.92Å; Y59-F61 HydrophobicContact CG-CZ 3.92Å; F61-L73 HydrophobicContact CB-CD1 3.46Å; F61-L73 VanDerWaalsContact CB-CD1 3.46Å; F61-L73 HydrophobicContact CB-CD2 3.98Å; F61-L73 HydrophobicContact CB-CG 3.59Å; F61-L73 HydrophobicContact CD1-CD1 4.5Å; F61-L73 HydrophobicContact CD1-CD2 3.59Å; F61-L73 HydrophobicContact CD1-CG 3.66Å; F61-L73 HydrophobicContact CD2-CD2 4.03Å; F61-L73 HydrophobicContact CE1-CD2 4.02Å; F61-L73 HydrophobicContact CE1-CG 4.49Å; F61-L73 HydrophobicContact CE2-CD2 4.38Å; F61-L73 HydrophobicContact CG-CD1 4.09Å; F61-L73 HydrophobicContact CG-CD2 3.62Å; F61-L73 HydrophobicContact CG-CG 3.72Å; F61-L73 HydrophobicContact CZ-CD2 4.4Å; F61-T74 CarbonylContact C-O 3.59Å; F61-T74 VanDerWaalsContact CA-O 3.25Å; F61-T74 WeakPolarHBondContact CA-O 3.2Å; F61-E75 HydrophobicContact CD1-CB 3.86Å; F61-E75 HydrophobicContact CD1-CG 4.26Å; F61-E75 HydrophobicContact CE1-CB 3.8Å; F61-E75 HydrophobicContact CE1-CG 4.01Å; F61-L423 HydrophobicContact CD2-CD2 4.07Å; F61-L423 HydrophobicContact CE2-CD2 3.55Å; F61-L423 HydrophobicContact CZ-CD2 4.03Å
62Q95.8Very high86Confident32 Ų3257.2 Ų57.215%0.1531%0.306CS..EExtended strand (participates in β ladder)trans-113.1129.2164.6-172.117435.900110D32 I33 R64 T74 L76D32-Q62 WeakPolarHBondContact OD2-CG 3.25Å; D32-Q62 PolarHBondContact OD2-NE2 3.3Å; I33-Q62 HydrophobicContact CD1-CB 4.17Å; I33-Q62 HydrophobicContact CD1-CG 4.11Å; Q62-R64 HydrophobicContact CG-CG 4.3Å; Q62-R64 VanDerWaalsContact OE1-NE 3.08Å; Q62-T74 PolarHBondContact N-O 3.11Å; Q62-T74 PolarHBondContact O-N 2.86Å; Q62-L76 HydrophobicContact CB-CD1 3.88Å; Q62-L76 HydrophobicContact CB-CD2 4.08Å; Q62-L76 HydrophobicContact CB-CG 4Å
63F95.3Very high86.9Confident12 Ų1254.2 Ų54.25%0.05329%0.286CS..EExtended strand (participates in β ladder)trans-85.6129.9169.6-179.7-94.4000110.8L10 W24 D32 R65 P72 L73 V334 L412 V425L10-F63 HydrophobicContact CD1-CE2 4.31Å; L10-F63 HydrophobicContact CD1-CZ 4.46Å; W24-F63 HydrophobicContact CH2-CB 3.69Å; W24-F63 HydrophobicContact CH2-CD2 4.15Å; W24-F63 HydrophobicContact CH2-CG 4.05Å; W24-F63 HydrophobicContact CZ3-CB 3.66Å; W24-F63 HydrophobicContact CZ3-CG 4.36Å; D32-F63 HydrophobicContact CB-CB 4.48Å; D32-F63 WeakPolarHBondContact CB-O 3.32Å; D32-F63 PolarHBondContact O-N 2.67Å; F63-R65 HydrophobicContact CE1-CB 4.44Å; F63-R65 HydrophobicContact CE1-CG 4.44Å; F63-P72 CarbonylContact C-O 3.37Å; F63-P72 WeakPolarHBondContact CA-O 3.41Å; F63-P72 HydrophobicContact CD2-CB 4.02Å; F63-P72 HydrophobicContact CE2-CB 3.62Å; F63-P72 HydrophobicContact CE2-CG 4.29Å; F63-P72 HydrophobicContact CZ-CB 4.29Å; F63-L73 HydrophobicContact CB-CD1 4.42Å; F63-V334 HydrophobicContact CD1-CG1 4.46Å; F63-V334 HydrophobicContact CE1-CG1 4.39Å; F63-L412 HydrophobicContact CD1-CD2 3.69Å; F63-L412 HydrophobicContact CD2-CD1 4.43Å; F63-L412 HydrophobicContact CD2-CD2 3.82Å; F63-L412 HydrophobicContact CE1-CD2 3.63Å; F63-L412 HydrophobicContact CE2-CD1 3.77Å; F63-L412 HydrophobicContact CE2-CD2 3.74Å; F63-L412 HydrophobicContact CE2-CG 4.43Å; F63-L412 HydrophobicContact CG-CD2 3.79Å; F63-L412 HydrophobicContact CZ-CD1 3.92Å; F63-L412 HydrophobicContact CZ-CD2 3.66Å; F63-L412 HydrophobicContact CZ-CG 4.46Å; F63-V425 HydrophobicContact CD2-CG1 4.25Å; F63-V425 HydrophobicContact CE2-CG1 4.13Å
64R89.9Confident87.3Confident130 Ų13054.5 Ų54.549%0.49129%0.285SS..  trans-124124.8175.9-63.2-175.3179.4-165.80.2108.7Q62 E66 P72Q62-R64 HydrophobicContact CG-CG 4.3Å; Q62-R64 VanDerWaalsContact OE1-NE 3.08Å; R64-E66 PolarHBondContact O-N 3.06Å; R64-E66 VanDerWaalsContact O-N 3.16Å; R64-P72 PolarHBondContact N-O 2.88Å; R64-P72 WeakPolarHBondContact O-CA 3.47Å; R64-P72 WeakPolarHBondContact O-CB 3.09Å
65R78.1Confident87.4Confident102 Ų10252.6 Ų52.639%0.38528%0.281SS..  trans-68.4111.2173.9-138.8164.5160.4-159.1-26.4107F63 S335 L336 E337 D338F63-R65 HydrophobicContact CE1-CB 4.44Å; F63-R65 HydrophobicContact CE1-CG 4.44Å; R65-S335 PolarHBondContact NH1-O 3.3Å; R65-L336 PolarHBondContact NH2-O 3.19Å; R65-E337 PolarHBondContact NH1-O 2.9Å; R65-E337 PolarHBondContact NH2-O 2.93Å; R65-D338 IonicContact CZ-OD1 2.76Å; R65-D338 IonicContact NH2-OD1 3.34Å; R65-D338 PolarHBondContact NH2-OD1 3.2Å
66E68.3Low87.4Confident123 Ų12353.1 Ų53.158%0.57528%0.282SS*.  trans-28.1139.6-163.1-71.6175.9174.300118.3R64R64-E66 PolarHBondContact O-N 3.06Å; R64-E66 VanDerWaalsContact O-N 3.16Å
67G57.1Low87.4Confident38 Ų3854.9 Ų54.939%0.39229%0.289SS..  trans-92.9155.813400000109.5M69 S70G67-M69 PolarHBondContact O-N 2.79Å; G67-S70 PolarHBondContact O-N 2.83Å
68P56.3Low87.4Confident134 Ų13457.9 Ų57.987%0.8730%0.301SS*.THydrogen-bonded Turntrans-64.83.9-159.921.8-33.1000118.2
69M68.7Low87.3Confident183 Ų18360.2 Ų60.290%0.90131%0.313SS*.THydrogen-bonded Turntrans-140.93.4-171.6-74.4-65.1-67.800115.4G67G67-M69 PolarHBondContact O-N 2.79Å
70S76.5Confident87.3Confident68 Ų6865.8 Ų65.848%0.47634%0.343SS..SBendtrans-121.6142.6-177.459.80000112.4G67G67-S70 PolarHBondContact O-N 2.83Å
71P86.3Confident87.2Confident79 Ų7967.3 Ų67.351%0.51335%0.352SS..  trans-56.8141.9171.323.7-31.9000110.7Q11 L73Q11-P71 HydrophobicContact CG-CB 4.46Å; P71-L73 VanDerWaalsContact C-N 3.29Å; P71-L73 PolarHBondContact O-N 2.8Å
72P91.5Very high87.1Confident7 Ų768.5 Ų68.55%0.04536%0.362CS..SBendtrans-69-23.5-174.626.6-36.3000113.9L10 Q11 F63 R64L10-P72 HydrophobicContact CB-CG 4.28Å; Q11-P72 HydrophobicContact CB-CG 3.98Å; F63-P72 CarbonylContact C-O 3.37Å; F63-P72 WeakPolarHBondContact CA-O 3.41Å; F63-P72 HydrophobicContact CD2-CB 4.02Å; F63-P72 HydrophobicContact CE2-CB 3.62Å; F63-P72 HydrophobicContact CE2-CG 4.29Å; F63-P72 HydrophobicContact CZ-CB 4.29Å; R64-P72 PolarHBondContact N-O 2.88Å; R64-P72 WeakPolarHBondContact O-CA 3.47Å; R64-P72 WeakPolarHBondContact O-CB 3.09Å
73L94.6Very high87.2Confident6 Ų667 Ų673%0.03136%0.355CS..EExtended strand (participates in β ladder)trans-100.7120.1-179.8-16171.7000110.3Q11 L34 F61 F63 P71 L423 V425Q11-L73 PolarHBondContact NE2-O 2.97Å; L34-L73 HydrophobicContact CB-CD1 4.49Å; L34-L73 HydrophobicContact CD2-CD1 4Å; L34-L73 HydrophobicContact CD2-CD2 4.27Å; F61-L73 HydrophobicContact CB-CD1 3.46Å; F61-L73 VanDerWaalsContact CB-CD1 3.46Å; F61-L73 HydrophobicContact CB-CD2 3.98Å; F61-L73 HydrophobicContact CB-CG 3.59Å; F61-L73 HydrophobicContact CD1-CD1 4.5Å; F61-L73 HydrophobicContact CD1-CD2 3.59Å; F61-L73 HydrophobicContact CD1-CG 3.66Å; F61-L73 HydrophobicContact CD2-CD2 4.03Å; F61-L73 HydrophobicContact CE1-CD2 4.02Å; F61-L73 HydrophobicContact CE1-CG 4.49Å; F61-L73 HydrophobicContact CE2-CD2 4.38Å; F61-L73 HydrophobicContact CG-CD1 4.09Å; F61-L73 HydrophobicContact CG-CD2 3.62Å; F61-L73 HydrophobicContact CG-CG 3.72Å; F61-L73 HydrophobicContact CZ-CD2 4.4Å; F63-L73 HydrophobicContact CB-CD1 4.42Å; P71-L73 VanDerWaalsContact C-N 3.29Å; P71-L73 PolarHBondContact O-N 2.8Å; L73-L423 HydrophobicContact CD2-CD2 3.82Å; L73-V425 HydrophobicContact CD1-CG2 4.42Å; L73-V425 HydrophobicContact CD2-CG2 4.02Å
74T94.3Very high87.4Confident57 Ų5766.4 Ų66.435%0.3535%0.353SS..EExtended strand (participates in β ladder)trans-109.1125.9174.9-56.50000109.6F61 Q62 L76F61-T74 CarbonylContact C-O 3.59Å; F61-T74 VanDerWaalsContact CA-O 3.25Å; F61-T74 WeakPolarHBondContact CA-O 3.2Å; Q62-T74 PolarHBondContact N-O 3.11Å; Q62-T74 PolarHBondContact O-N 2.86Å; T74-L76 PolarHBondContact O-N 2.99Å
75E96.1Very high87.7Confident58 Ų5861.1 Ų61.127%0.27133%0.334SS..EExtended strand (participates in β ladder)trans-70.7127.2173-169.8-172.9126.100110.2Y59 F61 R78Y59-E75 HydrophobicContact CD1-CG 4.34Å; F61-E75 HydrophobicContact CD1-CB 3.86Å; F61-E75 HydrophobicContact CD1-CG 4.26Å; F61-E75 HydrophobicContact CE1-CB 3.8Å; F61-E75 HydrophobicContact CE1-CG 4.01Å; E75-R78 IonicContact OE1-CZ 3.52Å; E75-R78 IonicContact OE1-NE 2.7Å; E75-R78 PolarHBondContact OE1-NE 2.9Å; E75-R78 IonicContact OE1-NH2 2.84Å; E75-R78 PolarHBondContact OE1-NH2 2.85Å; E75-R78 IonicContact OE2-CZ 3.76Å; E75-R78 IonicContact OE2-NE 3.53Å; E75-R78 IonicContact OE2-NH2 3.21Å; E75-R78 PolarHBondContact OE2-NH2 3.27Å
76L96.4Very high88.7Confident50 Ų5056.3 Ų56.326%0.26232%0.316SS..EExtended strand (participates in β ladder)trans-99.2-36.7177.4-63-176.5000112.2I33 L60 Q62 T74 C122I33-L76 HydrophobicContact CD1-CD1 4.1Å; L60-L76 HydrophobicContact CD2-CB 4.22Å; L60-L76 HydrophobicContact CD2-CD1 4.17Å; L60-L76 HydrophobicContact CG-CB 4.46Å; L60-L76 HydrophobicContact CG-CD1 4.45Å; L60-L76 PolarHBondContact O-N 3.29Å; Q62-L76 HydrophobicContact CB-CD1 3.88Å; Q62-L76 HydrophobicContact CB-CD2 4.08Å; Q62-L76 HydrophobicContact CB-CG 4Å; T74-L76 PolarHBondContact O-N 2.99Å; L76-C122 WeakPolarHBondContact CD1-SG 3.43Å
77Q97.6Very high90.2Very high39 Ų3950.4 Ų50.418%0.18229%0.288CS..EExtended strand (participates in β ladder)trans-156.9148.5-175.4-170.7-177.920.600109.9L60 L79 L124L60-Q77 HydrophobicContact CB-CB 4.04Å; L60-Q77 HydrophobicContact CD2-CB 4.48Å; L60-Q77 PolarHBondContact N-O 2.86Å; L60-Q77 PolarHBondContact O-N 3.43Å; Q77-L79 HydrophobicContact CG-CD2 4.29Å; Q77-L79 HydrophobicContact CG-CG 4.26Å; Q77-L124 PolarHBondContact NE2-O 2.82Å; Q77-L124 VanDerWaalsContact NE2-O 3.15Å
78R97.6Very high92.2Very high95 Ų9548.8 Ų48.836%0.35827%0.27SS..EExtended strand (participates in β ladder)trans-131.7141.2164.363.5175.269-167.6-1.7110.2E16 R57 L58 Y59 E75E16-R78 IonicContact OE1-CZ 3.91Å; E16-R78 IonicContact OE1-NH1 3.5Å; E16-R78 PolarHBondContact OE1-NH1 2.88Å; E16-R78 IonicContact OE1-NH2 2.71Å; E16-R78 IonicContact OE2-NH1 3.37Å; R57-R78 HydrophobicContact CG-CB 4.36Å; L58-R78 CarbonylContact O-C 3.58Å; L58-R78 WeakPolarHBondContact O-CA 3.47Å; Y59-R78 HydrophobicContact CD1-CB 4.09Å; Y59-R78 HydrophobicContact CE1-CB 4.18Å; E75-R78 IonicContact OE1-CZ 3.52Å; E75-R78 IonicContact OE1-NE 2.7Å; E75-R78 PolarHBondContact OE1-NE 2.9Å; E75-R78 IonicContact OE1-NH2 2.84Å; E75-R78 PolarHBondContact OE1-NH2 2.85Å; E75-R78 IonicContact OE2-CZ 3.76Å; E75-R78 IonicContact OE2-NE 3.53Å; E75-R78 IonicContact OE2-NH2 3.21Å; E75-R78 PolarHBondContact OE2-NH2 3.27Å
79L98.3Very high94.2Very high51 Ų5142.5 Ų42.527%0.26723%0.229SC..EExtended strand (participates in β ladder)trans-130.7118.3177.8-60.1174.7000108.9R57 L58 Q77 T81 Y112R57-L79 CarbonylContact C-O 3.49Å; R57-L79 VanDerWaalsContact CA-O 3.31Å; R57-L79 WeakPolarHBondContact CA-O 3.5Å; R57-L79 WeakPolarHBondContact CG-O 3.15Å; L58-L79 HydrophobicContact CB-CB 4.4Å; L58-L79 PolarHBondContact N-O 3.2Å; L58-L79 PolarHBondContact O-N 3.05Å; Q77-L79 HydrophobicContact CG-CD2 4.29Å; Q77-L79 HydrophobicContact CG-CG 4.26Å; L79-T81 HydrophobicContact CB-CG2 4.44Å; L79-Y112 HydrophobicContact CD1-CE1 4.26Å
80D97.9Very high95.6Very high118 Ų11833.8 Ų33.863%0.63119%0.186SC*.EExtended strand (participates in β ladder)trans-71.7132.4171.6-67.2-46000109.8R57R57-D80 IonicContact CZ-OD1 2.91Å; R57-D80 IonicContact NE-OD1 3.96Å; R57-D80 PolarHBondContact NE-OD1 3.2Å; R57-D80 IonicContact NH2-OD1 3.81Å; R57-D80 PolarHBondContact NH2-OD1 3.33Å
81T96.8Very high96.5Very high32 Ų3231.5 Ų31.520%0.19617%0.168CC..EExtended strand (participates in β ladder)trans-144.2179.5-172.657.60000110.4G56 L79 M102G56-T81 CarbonylContact C-O 3.59Å; G56-T81 PolarHBondContact N-O 2.93Å; G56-T81 CarbonylContact O-C 3.58Å; G56-T81 PolarHBondContact O-N 2.99Å; G56-T81 PolarHBondContact O-OG1 2.78Å; L79-T81 HydrophobicContact CB-CG2 4.44Å; T81-M102 HydrophobicContact CG2-CE 4.19Å
82A96.2Very high97Very high25 Ų2528.4 Ų28.421%0.20715%0.148CC..EExtended strand (participates in β ladder)trans-65.7162.8160.200000110.3I84 A104 T106A82-I84 PolarHBondContact O-N 2.81Å; A82-A104 HydrophobicContact CB-CB 4.21Å; A82-T106 HydrophobicContact CB-CG2 3.53Å
83A97.8Very high97.1Very high0 Ų031.4 Ų31.40%017%0.167CC..PPolyproline II helixtrans-55132.2179.500000111.4Y39 R54 L85 A104 A105Y39-A83 HydrophobicContact CD2-CB 3.35Å; Y39-A83 HydrophobicContact CE2-CB 3.72Å; Y39-A83 HydrophobicContact CG-CB 3.79Å; R54-A83 HydrophobicContact CB-CB 3.74Å; R54-A83 PolarHBondContact O-N 2.85Å; A83-L85 WeakPolarHBondContact O-CD2 3.37Å; A83-A104 CarbonylContact O-C 3.35Å; A83-A104 WeakPolarHBondContact O-CA 3.49Å; A83-A105 HydrophobicContact CB-CB 3.97Å; A83-A105 WeakPolarHBondContact O-CB 3.45Å; A83-A105 PolarHBondContact O-N 3.24Å
84I98.5Very high97.1Very high0 Ų032 Ų320%017%0.171CC..EExtended strand (participates in β ladder)trans-94.2132.6-174.9-59.7169.6000108.6T21 T38 R57 L58 A82 L87 M102T21-I84 HydrophobicContact CG2-CG2 3.84Å; T38-I84 PolarHBondContact O-N 3.15Å; R57-I84 WeakPolarHBondContact O-CD1 3.39Å; L58-I84 HydrophobicContact CB-CD1 3.81Å; A82-I84 PolarHBondContact O-N 2.81Å; I84-L87 HydrophobicContact CG2-CD2 4.06Å; I84-L87 HydrophobicContact CG2-CG 3.94Å; I84-M102 HydrophobicContact CD1-CG 4.45Å; I84-M102 HydrophobicContact CD1-SD 3.59Å; I84-M102 VanDerWaalsContact CD1-SD 3.59Å; I84-M102 HydrophobicContact CG1-CG 4.25Å; I84-M102 HydrophobicContact CG1-SD 3.75Å; I84-M102 HydrophobicContact CG2-CG 3.86Å; I84-M102 HydrophobicContact CG2-SD 4.39Å
85L97.9Very high97Very high19 Ų1934.9 Ų34.910%0.09919%0.194CC..EExtended strand (participates in β ladder)trans-108.7-30.2-177.8-79.1-64.3000112.2Y39 A83 V103 A105 A138Y39-L85 HydrophobicContact CD2-CD1 4.04Å; Y39-L85 HydrophobicContact CD2-CD2 3.92Å; Y39-L85 HydrophobicContact CE2-CD1 4.09Å; Y39-L85 HydrophobicContact CE2-CD2 4.04Å; A83-L85 WeakPolarHBondContact O-CD2 3.37Å; L85-V103 HydrophobicContact CB-CG2 4.38Å; L85-V103 PolarHBondContact N-O 3.25Å; L85-A105 HydrophobicContact CD2-CB 3.95Å; L85-A138 WeakPolarHBondContact CB-O 3.36Å
86D98.8Very high96.8Very high0 Ų035.4 Ų35.40%022%0.215CC..EExtended strand (participates in β ladder)trans-153.8147.5174.5-154.714.7000111.5M102 V103 S140 L141 R277D86-M102 WeakPolarHBondContact O-CA 3.28Å; D86-V103 HydrophobicContact CB-CG2 3.52Å; D86-V103 PolarHBondContact O-N 2.94Å; D86-S140 WeakPolarHBondContact OD2-CA 3.48Å; D86-L141 HydrophobicContact CB-CD2 4.19Å; D86-L141 PolarHBondContact OD2-N 3.19Å; D86-L141 VanDerWaalsContact OD2-N 3.07Å; D86-R277 IonicContact OD1-CZ 3.15Å; D86-R277 IonicContact OD1-NH1 2.83Å; D86-R277 PolarHBondContact OD1-NH1 2.8Å; D86-R277 IonicContact OD1-NH2 2.98Å; D86-R277 IonicContact OD2-NH1 2.83Å; D86-R277 IonicContact OD2-NH2 3.27Å
87L98.6Very high96.8Very high0 Ų037.9 Ų37.90%022%0.22CC..EExtended strand (participates in β ladder)trans-130137.8175-72.7177.6000107T21 E23 A35 L58 I84 L100 G101 M102T21-L87 HydrophobicContact CG2-CB 4.04Å; T21-L87 HydrophobicContact CG2-CD1 3.83Å; T21-L87 HydrophobicContact CG2-CG 3.63Å; E23-L87 VanDerWaalsContact CD-O 3.26Å; E23-L87 HydrophobicContact CG-CB 3.98Å; E23-L87 WeakPolarHBondContact CG-O 3.29Å; A35-L87 HydrophobicContact CB-CD1 4.23Å; L58-L87 HydrophobicContact CD1-CD1 3.76Å; L58-L87 HydrophobicContact CD1-CD2 4.02Å; I84-L87 HydrophobicContact CG2-CD2 4.06Å; I84-L87 HydrophobicContact CG2-CG 3.94Å; L87-L100 HydrophobicContact CB-CD1 4.43Å; L87-L100 HydrophobicContact CD2-CD1 4.43Å; L87-L100 HydrophobicContact CD2-CD2 4.32Å; L87-L100 HydrophobicContact CD2-CG 4.44Å; L87-G101 WeakPolarHBondContact CA-O 3.47Å; L87-M102 HydrophobicContact CD2-CB 3.56Å; L87-M102 HydrophobicContact CD2-CG 3.53Å; L87-M102 HydrophobicContact CD2-SD 4.24Å
88K98.7Very high96.8Very high4 Ų436.9 Ų36.92%0.01722%0.217CC..EExtended strand (participates in β ladder)trans-150.4133.5166.4-67.5-167.7-177.4169.40112.1G101 L141 D142 W143K88-G101 PolarHBondContact N-O 2.98Å; K88-G101 PolarHBondContact O-N 3.45Å; K88-L141 HydrophobicContact CB-CD1 3.87Å; K88-L141 HydrophobicContact CB-CG 4.25Å; K88-L141 WeakPolarHBondContact CD-O 3.22Å; K88-L141 WeakPolarHBondContact CE-O 3.34Å; K88-L141 HydrophobicContact CG-CG 4.37Å; K88-L141 PolarHBondContact NZ-O 2.93Å; K88-D142 IonicContact NZ-OD1 2.71Å; K88-D142 PolarHBondContact NZ-OD1 2.95Å; K88-W143 PolarHBondContact O-NE1 2.81Å
89W98.6Very high96.8Very high1 Ų132.4 Ų32.40%0.00420%0.2CC..EExtended strand (participates in β ladder)trans-72.3139.3168.3-66.598.8000111E23 W24 C25 P26 I33 A35 L60 H91 P98 L99 L100 L114 L124E23-W89 PolarHBondContact O-NE1 3.32Å; W24-W89 VanDerWaalsContact O-CD1 3.3Å; C25-W89 HydrophobicContact CB-CD2 3.92Å; C25-W89 HydrophobicContact CB-CE3 4.4Å; C25-W89 HydrophobicContact CB-CG 4.26Å; C25-W89 HydrophobicContact CB-CZ2 4.07Å; P26-W89 HydrophobicContact CG-CB 3.93Å; I33-W89 HydrophobicContact CG2-CH2 4.29Å; I33-W89 HydrophobicContact CG2-CZ2 4.03Å; A35-W89 HydrophobicContact CB-CZ2 4.09Å; L60-W89 HydrophobicContact CD1-CH2 4.4Å; L60-W89 HydrophobicContact CD1-CZ2 4.32Å; W89-H91 PolarHBondContact O-N 3.07Å; W89-P98 HydrophobicContact CE3-CB 4.08Å; W89-P98 HydrophobicContact CZ3-CB 3.84Å; W89-L99 CarbonylContact C-O 3.58Å; W89-L99 WeakPolarHBondContact CA-O 3.37Å; W89-L100 HydrophobicContact CD2-CB 4.21Å; W89-L100 HydrophobicContact CD2-CD1 3.86Å; W89-L100 HydrophobicContact CE3-CB 3.82Å; W89-L100 HydrophobicContact CE3-CD1 4.34Å; W89-L100 HydrophobicContact CG-CD1 4.08Å; W89-L100 HydrophobicContact CH2-CB 4.11Å; W89-L100 HydrophobicContact CZ2-CB 4.48Å; W89-L100 HydrophobicContact CZ2-CD1 4.34Å; W89-L100 HydrophobicContact CZ2-CD2 4.4Å; W89-L100 HydrophobicContact CZ3-CB 3.76Å; W89-L114 HydrophobicContact CH2-CB 4.45Å; W89-L114 HydrophobicContact CH2-CD1 4.39Å; W89-L114 HydrophobicContact CH2-CD2 4.38Å; W89-L114 HydrophobicContact CZ3-CB 4.26Å; W89-L124 HydrophobicContact CH2-CD2 4.02Å; W89-L124 HydrophobicContact CZ3-CD2 4.46Å
90C97.9Very high96.8Very high0 Ų030 Ų300%019%0.188CC..  trans-64.6131.7163.6-171.40000108.5V92 L99 W143 T145C90-V92 PolarHBondContact O-N 2.97Å; C90-V92 PolarHBondContact SG-O 3.19Å; C90-V92 VanDerWaalsContact SG-O 3.34Å; C90-L99 HydrophobicContact CB-CB 3.97Å; C90-L99 HydrophobicContact CB-CD2 4.42Å; C90-L99 PolarHBondContact N-O 3.42Å; C90-W143 HydrophobicContact CB-CD2 3.95Å; C90-W143 HydrophobicContact CB-CE3 4.28Å; C90-W143 HydrophobicContact CB-CG 4.35Å; C90-W143 HydrophobicContact CB-CH2 4.49Å; C90-W143 HydrophobicContact CB-CZ2 4.18Å; C90-T145 PolarHBondContact SG-OG1 3.29Å; C90-T145 VanDerWaalsContact SG-OG1 3.4Å
91H96.4Very high96.8Very high21 Ų2124.3 Ų24.310%0.09716%0.158CC..SBendtrans-79.7-2.7-175.3-57.596.4000113.3L27 W89 T145 G146 M148L27-H91 WeakPolarHBondContact CD2-O 3.4Å; W89-H91 PolarHBondContact O-N 3.07Å; H91-T145 WeakPolarHBondContact CB-O 3.36Å; H91-T145 PolarHBondContact N-OG1 2.92Å; H91-G146 WeakPolarHBondContact ND1-CA 3.37Å; H91-M148 HydrophobicContact CB-CG 3.98Å; H91-M148 WeakPolarHBondContact O-CG 3.46Å
92V95.8Very high96.9Very high13 Ų1322.9 Ų22.98%0.07915%0.148CC..SBendtrans-128.4148.9172.6-62.70000109.4C90 T145 M148 I153C90-V92 PolarHBondContact O-N 2.97Å; C90-V92 PolarHBondContact SG-O 3.19Å; C90-V92 VanDerWaalsContact SG-O 3.34Å; V92-T145 HydrophobicContact CG2-CG2 3.52Å; V92-M148 VanDerWaalsContact CG1-C 3.43Å; V92-I153 HydrophobicContact CG2-CD1 3.72Å; V92-I153 HydrophobicContact CG2-CG1 4.09Å
93P95Very high97Very high71 Ų7121.7 Ų21.746%0.46114%0.139SC..  trans-67.7138.4176.728-34.1000111L27 R97L27-P93 HydrophobicContact CD1-CB 4.39Å; P93-R97 CarbonylContact C-O 3.57Å; P93-R97 WeakPolarHBondContact CA-O 3.49Å
94V94Very high96.9Very high18 Ų1821.7 Ų21.711%0.10914%0.139CC..BIsolated β-bridgetrans-105.4121.1171.5-176.50000108G96 R97 L99 M127 I153 L169V94-G96 PolarHBondContact O-N 3.41Å; V94-R97 PolarHBondContact N-O 3.35Å; V94-R97 PolarHBondContact O-N 2.83Å; V94-L99 HydrophobicContact CB-CB 4.4Å; V94-L99 HydrophobicContact CB-CD2 4.17Å; V94-L99 HydrophobicContact CG2-CB 4.11Å; V94-L99 HydrophobicContact CG2-CD2 3.61Å; V94-M127 HydrophobicContact CG1-CE 4.31Å; V94-I153 HydrophobicContact CG2-CD1 3.58Å; V94-L169 HydrophobicContact CG1-CD2 4.08Å; V94-L169 HydrophobicContact CG2-CD2 4.12Å
95S91.8Very high96.8Very high118 Ų11822.4 Ų22.483%0.82514%0.144SC*.THydrogen-bonded Turntrans52.636.8-172.5-58.20000112.9R97S95-R97 VanDerWaalsContact C-N 3.33Å; S95-R97 PolarHBondContact O-N 3.49Å
96G92.6Very high96.6Very high69 Ų6924.9 Ų24.971%0.71116%0.16SC*.THydrogen-bonded Turntrans7711.1179.700000115.2V94V94-G96 PolarHBondContact O-N 3.41Å
97R95.3Very high96.5Very high102 Ų10224.9 Ų24.939%0.38516%0.16SC..BIsolated β-bridgetrans-129.9150.2-174.7-62.1178.9178.8-84.13.1112.5P93 V94 S95 T113 L115P93-R97 CarbonylContact C-O 3.57Å; P93-R97 WeakPolarHBondContact CA-O 3.49Å; V94-R97 PolarHBondContact N-O 3.35Å; V94-R97 PolarHBondContact O-N 2.83Å; S95-R97 VanDerWaalsContact C-N 3.33Å; S95-R97 PolarHBondContact O-N 3.49Å; R97-T113 HydrophobicContact CB-CG2 3.58Å; R97-T113 HydrophobicContact CG-CG2 4.22Å; R97-L115 VanDerWaalsContact CD-CD2 3.46Å
98P97.6Very high96.4Very high18 Ų1827.9 Ų27.912%0.11718%0.175CC..  trans-61.9141.6169.4-22.334.4000111.8L27 W89 L114L27-P98 HydrophobicContact CB-CG 4.43Å; L27-P98 HydrophobicContact CD1-CB 4.02Å; L27-P98 HydrophobicContact CD1-CG 4.2Å; W89-P98 HydrophobicContact CE3-CB 4.08Å; W89-P98 HydrophobicContact CZ3-CB 3.84Å; P98-L114 HydrophobicContact CB-CB 3.94Å; P98-L114 HydrophobicContact CB-CD2 4.26Å; P98-L114 HydrophobicContact CG-CB 4.25Å; P98-L114 HydrophobicContact CG-CD2 4.1Å; P98-L114 PolarHBondContact O-N 2.76Å
99L97.9Very high96.3Very high0 Ų027.7 Ų27.70%017%0.174CC..EExtended strand (participates in β ladder)trans-125.4126.4-179.8-179.166.2000108.9W89 C90 V94 L111 Y112 M127 W143 L169W89-L99 CarbonylContact C-O 3.58Å; W89-L99 WeakPolarHBondContact CA-O 3.37Å; C90-L99 HydrophobicContact CB-CB 3.97Å; C90-L99 HydrophobicContact CB-CD2 4.42Å; C90-L99 PolarHBondContact N-O 3.42Å; V94-L99 HydrophobicContact CB-CB 4.4Å; V94-L99 HydrophobicContact CB-CD2 4.17Å; V94-L99 HydrophobicContact CG2-CB 4.11Å; V94-L99 HydrophobicContact CG2-CD2 3.61Å; L99-L111 HydrophobicContact CD1-CB 3.96Å; L99-L111 HydrophobicContact CD2-CD1 4.29Å; L99-Y112 CarbonylContact C-O 3.54Å; L99-Y112 WeakPolarHBondContact CA-O 3.45Å; L99-Y112 WeakPolarHBondContact CD1-O 3.32Å; L99-M127 HydrophobicContact CD1-CE 3.6Å; L99-M127 HydrophobicContact CD1-SD 4.1Å; L99-W143 HydrophobicContact CD2-CH2 3.66Å; L99-W143 HydrophobicContact CD2-CZ2 4.24Å; L99-W143 HydrophobicContact CD2-CZ3 4.31Å; L99-W143 HydrophobicContact CG-CH2 4.3Å; L99-W143 HydrophobicContact CG-CZ2 4.42Å; L99-L169 HydrophobicContact CD2-CD2 3.42Å; L99-L169 VanDerWaalsContact CD2-CD2 3.42Å
100L98.8Very high96.3Very high0 Ų028.9 Ų28.90%018%0.179CC..EExtended strand (participates in β ladder)trans-104.2126.8175.2179.965000109.2A35 L58 L87 W89 L111 Y112 L124A35-L100 HydrophobicContact CB-CD1 4.37Å; A35-L100 HydrophobicContact CB-CD2 3.91Å; L58-L100 HydrophobicContact CD1-CD2 4.23Å; L58-L100 HydrophobicContact CD2-CD2 4.16Å; L87-L100 HydrophobicContact CB-CD1 4.43Å; L87-L100 HydrophobicContact CD2-CD1 4.43Å; L87-L100 HydrophobicContact CD2-CD2 4.32Å; L87-L100 HydrophobicContact CD2-CG 4.44Å; W89-L100 HydrophobicContact CD2-CB 4.21Å; W89-L100 HydrophobicContact CD2-CD1 3.86Å; W89-L100 HydrophobicContact CE3-CB 3.82Å; W89-L100 HydrophobicContact CE3-CD1 4.34Å; W89-L100 HydrophobicContact CG-CD1 4.08Å; W89-L100 HydrophobicContact CH2-CB 4.11Å; W89-L100 HydrophobicContact CZ2-CB 4.48Å; W89-L100 HydrophobicContact CZ2-CD1 4.34Å; W89-L100 HydrophobicContact CZ2-CD2 4.4Å; W89-L100 HydrophobicContact CZ3-CB 3.76Å; L100-L111 WeakPolarHBondContact O-CA 3.31Å; L100-Y112 PolarHBondContact N-O 3.3Å; L100-Y112 PolarHBondContact O-N 2.78Å; L100-L124 HydrophobicContact CB-CD2 4.37Å; L100-L124 HydrophobicContact CD2-CD1 3.78Å; L100-L124 HydrophobicContact CD2-CD2 4.34Å
101G98.8Very high96.4Very high0 Ų028.9 Ų28.90%018%0.179CC..EExtended strand (participates in β ladder)trans-94.5139.6166.700000110.6L87 K88 H110L87-G101 WeakPolarHBondContact CA-O 3.47Å; K88-G101 PolarHBondContact N-O 2.98Å; K88-G101 PolarHBondContact O-N 3.45Å; G101-H110 WeakPolarHBondContact CA-O 3.38Å
102M98.8Very high96.5Very high1 Ų128.5 Ų28.51%0.00518%0.177CC..EExtended strand (participates in β ladder)trans-135.8131.2177.9179.4-177.786.500109.5L58 T81 I84 D86 L87 L109 H110 Y112L58-M102 HydrophobicContact CB-SD 4.41Å; L58-M102 HydrophobicContact CD2-SD 4.06Å; T81-M102 HydrophobicContact CG2-CE 4.19Å; I84-M102 HydrophobicContact CD1-CG 4.45Å; I84-M102 HydrophobicContact CD1-SD 3.59Å; I84-M102 VanDerWaalsContact CD1-SD 3.59Å; I84-M102 HydrophobicContact CG1-CG 4.25Å; I84-M102 HydrophobicContact CG1-SD 3.75Å; I84-M102 HydrophobicContact CG2-CG 3.86Å; I84-M102 HydrophobicContact CG2-SD 4.39Å; D86-M102 WeakPolarHBondContact O-CA 3.28Å; L87-M102 HydrophobicContact CD2-CB 3.56Å; L87-M102 HydrophobicContact CD2-CG 3.53Å; L87-M102 HydrophobicContact CD2-SD 4.24Å; M102-L109 CarbonylContact O-C 3.56Å; M102-L109 WeakPolarHBondContact O-CA 3.18Å; M102-H110 HydrophobicContact CB-CB 4.44Å; M102-H110 HydrophobicContact CE-CB 4.05Å; M102-H110 PolarHBondContact N-O 2.96Å; M102-H110 PolarHBondContact O-N 2.74Å; M102-Y112 HydrophobicContact CB-CE2 4.09Å; M102-Y112 HydrophobicContact CE-CE2 3.89Å; M102-Y112 WeakPolarHBondContact CE-OH 3.47Å; M102-Y112 HydrophobicContact SD-CE2 4.05Å
103V98.4Very high96.6Very high0 Ų028.8 Ų28.80%018%0.179CC..EExtended strand (participates in β ladder)trans-110.1136.9168.4-680000110.4L85 D86 E108 L109 A138 L141L85-V103 HydrophobicContact CB-CG2 4.38Å; L85-V103 PolarHBondContact N-O 3.25Å; D86-V103 HydrophobicContact CB-CG2 3.52Å; D86-V103 PolarHBondContact O-N 2.94Å; V103-E108 WeakPolarHBondContact CA-O 3.34Å; V103-L109 HydrophobicContact CG1-CB 4.37Å; V103-L109 HydrophobicContact CG1-CD1 3.95Å; V103-A138 HydrophobicContact CB-CB 3.69Å; V103-A138 HydrophobicContact CG1-CB 4.01Å; V103-L141 HydrophobicContact CB-CD2 4.28Å; V103-L141 HydrophobicContact CG1-CB 4.05Å; V103-L141 HydrophobicContact CG1-CD2 3.8Å; V103-L141 HydrophobicContact CG2-CD2 3.96Å
104A95.4Very high96.7Very high1 Ų125.6 Ų25.61%0.00816%0.158CC..EExtended strand (participates in β ladder)trans-121.8163.6-173.500000112.8A82 A83 T106 G107 E108 A138A82-A104 HydrophobicContact CB-CB 4.21Å; A83-A104 CarbonylContact O-C 3.35Å; A83-A104 WeakPolarHBondContact O-CA 3.49Å; A104-T106 PolarHBondContact O-N 2.96Å; A104-G107 PolarHBondContact O-N 2.84Å; A104-E108 PolarHBondContact N-O 2.8Å; A104-E108 VanDerWaalsContact N-O 3.08Å; A104-A138 PolarHBondContact O-N 3.4Å
105A95.6Very high96.8Very high14 Ų1426.4 Ų26.412%0.11616%0.162CC..THydrogen-bonded Turntrans-63.2-10.517700000114.3R54 A83 L85 L137R54-A105 HydrophobicContact CB-CB 3.75Å; R54-A105 HydrophobicContact CG-CB 4.35Å; A83-A105 HydrophobicContact CB-CB 3.97Å; A83-A105 WeakPolarHBondContact O-CB 3.45Å; A83-A105 PolarHBondContact O-N 3.24Å; L85-A105 HydrophobicContact CD2-CB 3.95Å; A105-L137 HydrophobicContact CB-CD2 3.97Å; A105-L137 WeakPolarHBondContact O-CD2 3.06Å
106T94.3Very high96.8Very high71 Ų7126.9 Ų26.944%0.43616%0.155SC..THydrogen-bonded Turntrans-76.1-9.3170.846.70000113.2A82 A104 E108A82-T106 HydrophobicContact CB-CG2 3.53Å; A104-T106 PolarHBondContact O-N 2.96Å; T106-E108 VanDerWaalsContact C-N 3.34Å; T106-E108 PolarHBondContact OG1-OE2 3.27Å
107G95.6Very high96.6Very high0 Ų027 Ų270%014%0.139CC..SBendtrans85.210.7-172.800000113.2A104 V132 R136A104-G107 PolarHBondContact O-N 2.84Å; G107-V132 WeakPolarHBondContact O-CB 3.46Å; G107-V132 PolarHBondContact O-N 3.15Å; G107-R136 WeakPolarHBondContact CA-O 3.01Å; G107-R136 PolarHBondContact N-O 3.37Å
108E96.3Very high95.7Very high64 Ų6432 Ų3230%0.29917%0.167SC..EExtended strand (participates in β ladder)trans-99141-178-64.6-176.6117.500112.2V103 A104 T106 H110 L130V103-E108 WeakPolarHBondContact CA-O 3.34Å; A104-E108 PolarHBondContact N-O 2.8Å; A104-E108 VanDerWaalsContact N-O 3.08Å; T106-E108 VanDerWaalsContact C-N 3.34Å; T106-E108 PolarHBondContact OG1-OE2 3.27Å; E108-H110 VanDerWaalsContact CB-NE2 3.31Å; E108-H110 WeakPolarHBondContact CB-NE2 3.35Å; E108-H110 IonicContact OE2-CE1 3.75Å; E108-H110 PolarHBondContact OE2-CE1 3.44Å; E108-H110 IonicContact OE2-NE2 2.78Å; E108-H110 PolarHBondContact OE2-NE2 3.4Å; E108-L130 WeakPolarHBondContact CA-O 3.48Å
109L98.1Very high94.7Very high0 Ų040.6 Ų40.60%021%0.205CC..EExtended strand (participates in β ladder)trans-96.8120.7163.1168.764.4000108.1M102 V103 L111 S129 L130 V132 V155 L174M102-L109 CarbonylContact O-C 3.56Å; M102-L109 WeakPolarHBondContact O-CA 3.18Å; V103-L109 HydrophobicContact CG1-CB 4.37Å; V103-L109 HydrophobicContact CG1-CD1 3.95Å; L109-L111 HydrophobicContact CD1-CD2 4.26Å; L109-L111 HydrophobicContact CG-CD2 4.5Å; L109-S129 CarbonylContact O-C 3.05Å; L109-S129 WeakPolarHBondContact O-CA 3.37Å; L109-L130 PolarHBondContact N-O 2.88Å; L109-L130 PolarHBondContact O-N 2.97Å; L109-V132 HydrophobicContact CB-CG2 3.8Å; L109-V155 HydrophobicContact CD2-CG1 3.64Å; L109-V155 HydrophobicContact CD2-CG2 4.15Å; L109-L174 HydrophobicContact CD2-CD1 3.53Å; L109-L174 HydrophobicContact CD2-CD2 4.32Å; L109-L174 HydrophobicContact CG-CD1 3.92Å
110H98.3Very high93.5Very high26 Ų2643.8 Ų43.812%0.1224%0.238CC..EExtended strand (participates in β ladder)trans-110139.9175.3-56.6-95.6000110.6G101 M102 E108 Y112 S129G101-H110 WeakPolarHBondContact CA-O 3.38Å; M102-H110 HydrophobicContact CB-CB 4.44Å; M102-H110 HydrophobicContact CE-CB 4.05Å; M102-H110 PolarHBondContact N-O 2.96Å; M102-H110 PolarHBondContact O-N 2.74Å; E108-H110 VanDerWaalsContact CB-NE2 3.31Å; E108-H110 WeakPolarHBondContact CB-NE2 3.35Å; E108-H110 IonicContact OE2-CE1 3.75Å; E108-H110 PolarHBondContact OE2-CE1 3.44Å; E108-H110 IonicContact OE2-NE2 2.78Å; E108-H110 PolarHBondContact OE2-NE2 3.4Å; H110-Y112 HydrophobicContact CB-CD2 4.33Å; H110-Y112 HydrophobicContact CB-CE2 3.53Å; H110-S129 WeakPolarHBondContact ND1-CB 3.15Å
111L98.6Very high92.9Very high0 Ų044.8 Ų44.80%025%0.248CC..EExtended strand (participates in β ladder)trans-113.8129.5172.5-60.5-170.4000110.3L99 L100 L109 M127 C128 W143 L169 L174L99-L111 HydrophobicContact CD1-CB 3.96Å; L99-L111 HydrophobicContact CD2-CD1 4.29Å; L100-L111 WeakPolarHBondContact O-CA 3.31Å; L109-L111 HydrophobicContact CD1-CD2 4.26Å; L109-L111 HydrophobicContact CG-CD2 4.5Å; L111-M127 HydrophobicContact CB-CB 4.26Å; L111-M127 WeakPolarHBondContact O-CB 3.15Å; L111-M127 PolarHBondContact O-N 3.01Å; L111-C128 PolarHBondContact N-O 2.76Å; L111-W143 HydrophobicContact CD1-CH2 4.28Å; L111-W143 HydrophobicContact CD2-CH2 3.57Å; L111-W143 HydrophobicContact CD2-CZ2 3.79Å; L111-L169 HydrophobicContact CD1-CD1 3.74Å; L111-L169 HydrophobicContact CD1-CD2 4.18Å; L111-L174 HydrophobicContact CD1-CD1 3.83Å; L111-L174 HydrophobicContact CD1-CD2 3.89Å; L111-L174 HydrophobicContact CD1-CG 3.75Å; L111-L174 HydrophobicContact CG-CD1 3.88Å; L111-L174 HydrophobicContact CG-CG 4.37Å
112Y98.6Very high92.7Very high13 Ų1345.2 Ų45.25%0.05125%0.251CS..EExtended strand (participates in β ladder)trans-121.4130.8178.2-60.4-89000111.1L58 L79 L99 L100 M102 H110 L124 Q125 T126L58-Y112 HydrophobicContact CD2-CD2 4.29Å; L58-Y112 HydrophobicContact CD2-CE2 4.14Å; L79-Y112 HydrophobicContact CD1-CE1 4.26Å; L99-Y112 CarbonylContact C-O 3.54Å; L99-Y112 WeakPolarHBondContact CA-O 3.45Å; L99-Y112 WeakPolarHBondContact CD1-O 3.32Å; L100-Y112 PolarHBondContact N-O 3.3Å; L100-Y112 PolarHBondContact O-N 2.78Å; M102-Y112 HydrophobicContact CB-CE2 4.09Å; M102-Y112 HydrophobicContact CE-CE2 3.89Å; M102-Y112 WeakPolarHBondContact CE-OH 3.47Å; M102-Y112 HydrophobicContact SD-CE2 4.05Å; H110-Y112 HydrophobicContact CB-CD2 4.33Å; H110-Y112 HydrophobicContact CB-CE2 3.53Å; Y112-L124 HydrophobicContact CD1-CB 4.33Å; Y112-L124 HydrophobicContact CG-CB 4.46Å; Y112-Q125 CarbonylContact C-O 3.46Å; Y112-Q125 WeakPolarHBondContact CA-O 3.33Å; Y112-T126 WeakPolarHBondContact CE1-OG1 3.35Å
113T97.9Very high92.6Very high18 Ų1846.5 Ų46.511%0.1126%0.261CS..EExtended strand (participates in β ladder)trans-91.1134.9172.6-51.60000109.8R97 L115 L124 Q125 M127R97-T113 HydrophobicContact CB-CG2 3.58Å; R97-T113 HydrophobicContact CG-CG2 4.22Å; T113-L115 HydrophobicContact CG2-CD2 3.97Å; T113-L124 WeakPolarHBondContact O-CA 3.23Å; T113-Q125 PolarHBondContact N-O 3.07Å; T113-Q125 PolarHBondContact O-N 2.87Å; T113-M127 WeakPolarHBondContact OG1-CE 3.02Å
114L98.1Very high92.6Very high5 Ų547 Ų473%0.02626%0.263CS..EExtended strand (participates in β ladder)trans-80.8125.4170.5-168.269.9000110.3I33 L60 W89 P98 C122 L124I33-L114 HydrophobicContact CG1-CD2 4.22Å; I33-L114 HydrophobicContact CG2-CD2 4.31Å; L60-L114 HydrophobicContact CD1-CD1 4.34Å; L60-L114 HydrophobicContact CD2-CD1 3.82Å; W89-L114 HydrophobicContact CH2-CB 4.45Å; W89-L114 HydrophobicContact CH2-CD1 4.39Å; W89-L114 HydrophobicContact CH2-CD2 4.38Å; W89-L114 HydrophobicContact CZ3-CB 4.26Å; P98-L114 HydrophobicContact CB-CB 3.94Å; P98-L114 HydrophobicContact CB-CD2 4.26Å; P98-L114 HydrophobicContact CG-CB 4.25Å; P98-L114 HydrophobicContact CG-CD2 4.1Å; P98-L114 PolarHBondContact O-N 2.76Å; L114-C122 HydrophobicContact CD1-CB 3.96Å; L114-C122 HydrophobicContact CG-CB 4.12Å; L114-L124 HydrophobicContact CB-CD2 4.42Å; L114-L124 HydrophobicContact CD1-CD2 3.96Å; L114-L124 HydrophobicContact CD1-CG 4.49Å
115L95.9Very high92.7Very high35 Ų3552.6 Ų52.618%0.18329%0.289CS..EExtended strand (participates in β ladder)trans-121.1137.4178.8-59.5-174.3000111R97 T113 C122 S123 Q125R97-L115 VanDerWaalsContact CD-CD2 3.46Å; T113-L115 HydrophobicContact CG2-CD2 3.97Å; L115-C122 CarbonylContact O-C 3.56Å; L115-C122 WeakPolarHBondContact O-CA 3.24Å; L115-C122 VanDerWaalsContact O-CB 3.25Å; L115-C122 WeakPolarHBondContact O-CB 3.45Å; L115-S123 PolarHBondContact N-O 3.13Å; L115-S123 PolarHBondContact O-N 2.91Å; L115-Q125 HydrophobicContact CD1-CB 3.86Å; L115-Q125 HydrophobicContact CG-CB 4.36Å
116D92.6Very high92.8Very high128 Ų12855.9 Ų55.968%0.68431%0.308SS*.EExtended strand (participates in β ladder)trans-71.9137.2167.6-56.7-41.6000110.3G121D116-G121 CarbonylContact C-O 3.57Å; D116-G121 WeakPolarHBondContact CA-O 3.42Å
117N87.6Confident92.9Very high70 Ų7055.1 Ų55.137%0.37430%0.3SS..  trans-90.9153.1175.7-62.5-10.4000109.8E119 G120 G121 S123N117-E119 PolarHBondContact O-N 2.79Å; N117-E119 VanDerWaalsContact O-N 3.08Å; N117-G120 PolarHBondContact O-N 3.08Å; N117-G121 PolarHBondContact N-O 2.8Å; N117-S123 PolarHBondContact OD1-OG 2.91Å
118Q76.7Confident93Very high209 Ų20956.2 Ų56.298%0.97731%0.308SS*.THydrogen-bonded Turntrans-58.6-24179.3-63.8-95.7-29.700113.3
119E76.9Confident93Very high197 Ų19756.1 Ų56.192%0.92131%0.314SS*.THydrogen-bonded Turntrans-95.611.2-176.4-61.3-177.2168.900114.2N117N117-E119 PolarHBondContact O-N 2.79Å; N117-E119 VanDerWaalsContact O-N 3.08Å
120G72.4Confident92.9Very high67 Ų6758 Ų5869%0.69132%0.324SS*.SBendtrans8626.4174.100000115.7N117N117-G120 PolarHBondContact O-N 3.08Å
121G86.3Confident92.8Very high21 Ų2162.3 Ų62.322%0.21634%0.344CS..  trans-123.1-169.3167.700000111.2D116 N117D116-G121 CarbonylContact C-O 3.57Å; D116-G121 WeakPolarHBondContact CA-O 3.42Å; N117-G121 PolarHBondContact N-O 2.8Å
122C94.9Very high92.5Very high9 Ų962.4 Ų62.46%0.06135%0.345CS..EExtended strand (participates in β ladder)trans-136.2159.5172.861.60000112I33 L76 L114 L115I33-C122 WeakPolarHBondContact CD1-SG 3.37Å; L76-C122 WeakPolarHBondContact CD1-SG 3.43Å; L114-C122 HydrophobicContact CD1-CB 3.96Å; L114-C122 HydrophobicContact CG-CB 4.12Å; L115-C122 CarbonylContact O-C 3.56Å; L115-C122 WeakPolarHBondContact O-CA 3.24Å; L115-C122 VanDerWaalsContact O-CB 3.25Å; L115-C122 WeakPolarHBondContact O-CB 3.45Å
123S97.1Very high92Very high29 Ų2962.3 Ų62.320%0.20335%0.347CS..EExtended strand (participates in β ladder)trans-144.4155.8176.860.10000111.4L115 N117L115-S123 PolarHBondContact N-O 3.13Å; L115-S123 PolarHBondContact O-N 2.91Å; N117-S123 PolarHBondContact OD1-OG 2.91Å
124L98.1Very high91.5Very high9 Ų964.1 Ų64.15%0.04737%0.365CS..EExtended strand (participates in β ladder)trans-84.4129.7172.3-67174.6000110L58 L60 Q77 W89 L100 Y112 T113 L114L58-L124 HydrophobicContact CD2-CD1 3.62Å; L58-L124 HydrophobicContact CG-CD1 4.16Å; L60-L124 HydrophobicContact CD1-CD1 4.17Å; L60-L124 HydrophobicContact CD1-CD2 4.47Å; L60-L124 HydrophobicContact CD1-CG 4.15Å; L60-L124 HydrophobicContact CD2-CG 4.19Å; Q77-L124 PolarHBondContact NE2-O 2.82Å; Q77-L124 VanDerWaalsContact NE2-O 3.15Å; W89-L124 HydrophobicContact CH2-CD2 4.02Å; W89-L124 HydrophobicContact CZ3-CD2 4.46Å; L100-L124 HydrophobicContact CB-CD2 4.37Å; L100-L124 HydrophobicContact CD2-CD1 3.78Å; L100-L124 HydrophobicContact CD2-CD2 4.34Å; Y112-L124 HydrophobicContact CD1-CB 4.33Å; Y112-L124 HydrophobicContact CG-CB 4.46Å; T113-L124 WeakPolarHBondContact O-CA 3.23Å; L114-L124 HydrophobicContact CB-CD2 4.42Å; L114-L124 HydrophobicContact CD1-CD2 3.96Å; L114-L124 HydrophobicContact CD1-CG 4.49Å
125Q97.1Very high91Very high119 Ų11973.6 Ų73.656%0.55641%0.409SS*.EExtended strand (participates in β ladder)trans-114.9131.9168.4-173.8178.911.800109.9Y112 T113 L115 M127Y112-Q125 CarbonylContact C-O 3.46Å; Y112-Q125 WeakPolarHBondContact CA-O 3.33Å; T113-Q125 PolarHBondContact N-O 3.07Å; T113-Q125 PolarHBondContact O-N 2.87Å; L115-Q125 HydrophobicContact CD1-CB 3.86Å; L115-Q125 HydrophobicContact CG-CB 4.36Å; Q125-M127 PolarHBondContact O-N 2.89Å
126T97Very high90.8Very high83 Ų8375.1 Ų75.151%0.50941%0.412SS..EExtended strand (participates in β ladder)trans-57.3124.8173.5-52.40000110.6Y112Y112-T126 WeakPolarHBondContact CE1-OG1 3.35Å
127M97Very high91Very high55 Ų5570.3 Ų70.327%0.27139%0.386SS..EExtended strand (participates in β ladder)trans-89.4-59.5171.2-179.2-174.5-68.700109.9V94 L99 L111 T113 Q125 L169V94-M127 HydrophobicContact CG1-CE 4.31Å; L99-M127 HydrophobicContact CD1-CE 3.6Å; L99-M127 HydrophobicContact CD1-SD 4.1Å; L111-M127 HydrophobicContact CB-CB 4.26Å; L111-M127 WeakPolarHBondContact O-CB 3.15Å; L111-M127 PolarHBondContact O-N 3.01Å; T113-M127 WeakPolarHBondContact OG1-CE 3.02Å; Q125-M127 PolarHBondContact O-N 2.89Å; M127-L169 HydrophobicContact SD-CD1 4.3Å
128C97.1Very high91.5Very high24 Ų2467 Ų6716%0.16237%0.368CS..EExtended strand (participates in β ladder)trans-159.9169.2177.159.50000110.7L111 G172L111-C128 PolarHBondContact N-O 2.76Å; C128-G172 PolarHBondContact SG-O 2.84Å
129S96.7Very high92.5Very high62 Ų6257.6 Ų57.643%0.43433%0.325SS..EExtended strand (participates in β ladder)trans-136.8158.1167.960.40000110.5L109 H110L109-S129 CarbonylContact O-C 3.05Å; L109-S129 WeakPolarHBondContact O-CA 3.37Å; H110-S129 WeakPolarHBondContact ND1-CB 3.15Å
130L96.4Very high93.6Very high38 Ų3848.2 Ų48.220%0.19928%0.281CS..EExtended strand (participates in β ladder)trans-145.6136.9176.9178.2144.5000109.6E108 L109 V132 F167 L174E108-L130 WeakPolarHBondContact CA-O 3.48Å; L109-L130 PolarHBondContact N-O 2.88Å; L109-L130 PolarHBondContact O-N 2.97Å; L130-V132 PolarHBondContact O-N 2.7Å; L130-F167 HydrophobicContact CD1-CD1 4.1Å; L130-F167 HydrophobicContact CD1-CE1 4.38Å; L130-F167 HydrophobicContact CD2-CD1 3.7Å; L130-F167 HydrophobicContact CD2-CE1 3.32Å; L130-F167 HydrophobicContact CD2-CZ 3.94Å; L130-L174 HydrophobicContact CB-CB 4.11Å; L130-L174 HydrophobicContact CB-CD1 3.95Å; L130-L174 HydrophobicContact CD1-CB 3.89Å
131E95.7Very high94.8Very high117 Ų11745 Ų4555%0.54725%0.248SC..EExtended strand (participates in β ladder)trans-75.7117.1173.5-170.5-177.1160.100110G133 A134E131-G133 VanDerWaalsContact C-N 3.33Å; E131-A134 WeakPolarHBondContact OE1-CA 3.37Å; E131-A134 WeakPolarHBondContact OE1-CB 3.24Å; E131-A134 PolarHBondContact OE1-N 2.98Å
132V93.3Very high95.4Very high2 Ų244 Ų441%0.01224%0.238CC..SBendtrans-72.8-31.3179.6-179.20000110.6G107 L109 L130 A138 C157 F167 Q179G107-V132 WeakPolarHBondContact O-CB 3.46Å; G107-V132 PolarHBondContact O-N 3.15Å; L109-V132 HydrophobicContact CB-CG2 3.8Å; L130-V132 PolarHBondContact O-N 2.7Å; V132-A138 HydrophobicContact CB-CB 4.38Å; V132-A138 HydrophobicContact CG2-CB 4.2Å; V132-C157 HydrophobicContact CG1-CB 3.95Å; V132-C157 HydrophobicContact CG2-CB 4.07Å; V132-F167 HydrophobicContact CG1-CZ 4.35Å; V132-Q179 PolarHBondContact O-NE2 2.84Å
133G86.8Confident95.6Very high11 Ų1143.6 Ų43.611%0.11324%0.235CC..SBendtrans-178.4155.9167.900000112.3E131 R136E131-G133 VanDerWaalsContact C-N 3.33Å; G133-R136 WeakPolarHBondContact O-CG 3.31Å
134A87.6Confident95.6Very high57 Ų5742.3 Ų42.347%0.47123%0.226SC..THydrogen-bonded Turntrans-67.9139.9-17900000112.6E131 R136E131-A134 WeakPolarHBondContact OE1-CA 3.37Å; E131-A134 WeakPolarHBondContact OE1-CB 3.24Å; E131-A134 PolarHBondContact OE1-N 2.98Å; A134-R136 VanDerWaalsContact C-N 3.27Å; A134-R136 PolarHBondContact O-N 3.03Å; A134-R136 PolarHBondContact O-NE 3.37Å
135E87.5Confident95.5Very high204 Ų20442 Ų4295%0.95322%0.224SC*.THydrogen-bonded Turntrans50.840.1170.8-59.6-174.3164.400114.3
136R92.7Very high95.2Very high66 Ų6636.6 Ų36.625%0.24920%0.201CC..SBendtrans-143.3160.9-179.666.9-169.674178.10.5110.9G107 G133 A134 D159G107-R136 WeakPolarHBondContact CA-O 3.01Å; G107-R136 PolarHBondContact N-O 3.37Å; G133-R136 WeakPolarHBondContact O-CG 3.31Å; A134-R136 VanDerWaalsContact C-N 3.27Å; A134-R136 PolarHBondContact O-N 3.03Å; A134-R136 PolarHBondContact O-NE 3.37Å; R136-D159 WeakPolarHBondContact CD-OD2 3.41Å; R136-D159 HydrophobicContact CG-CB 4.1Å; R136-D159 IonicContact CZ-OD2 3.85Å; R136-D159 IonicContact NE-OD2 3.86Å; R136-D159 IonicContact NH1-OD2 2.7Å; R136-D159 PolarHBondContact NH1-OD2 2.81Å
137L96.1Very high94.9Very high28 Ų2837 Ų3715%0.14719%0.193CC..  trans-81.4137.8173.7-47.4179.6000109.2A105 L139 D159 S160A105-L137 HydrophobicContact CB-CD2 3.97Å; A105-L137 WeakPolarHBondContact O-CD2 3.06Å; L137-L139 HydrophobicContact CB-CD2 3.79Å; L137-L139 HydrophobicContact CD1-CD2 4.33Å; L137-D159 CarbonylContact O-C 3.54Å; L137-D159 WeakPolarHBondContact O-CA 3.45Å; L137-D159 VanDerWaalsContact O-CB 3.3Å; L137-D159 WeakPolarHBondContact O-CB 3.35Å; L137-S160 PolarHBondContact N-OG 3.44Å; L137-S160 PolarHBondContact O-N 2.89Å
138A97.8Very high94.3Very high0 Ų039 Ų390%020%0.203CC..EExtended strand (participates in β ladder)trans-86.1123.7161.800000107.6L85 V103 A104 V132L85-A138 WeakPolarHBondContact CB-O 3.36Å; V103-A138 HydrophobicContact CB-CB 3.69Å; V103-A138 HydrophobicContact CG1-CB 4.01Å; A104-A138 PolarHBondContact O-N 3.4Å; V132-A138 HydrophobicContact CB-CB 4.38Å; V132-A138 HydrophobicContact CG2-CB 4.2Å
139L98.5Very high93.5Very high11 Ų1143 Ų436%0.05822%0.223CC..EExtended strand (participates in β ladder)trans-102.9-40-163.7-65.7-177.7000113.7L137 S158 E186 A187 W188L137-L139 HydrophobicContact CB-CD2 3.79Å; L137-L139 HydrophobicContact CD1-CD2 4.33Å; L139-S158 PolarHBondContact N-O 3.47Å; L139-E186 HydrophobicContact CD1-CB 3.94Å; L139-E186 HydrophobicContact CD1-CG 4.27Å; L139-A187 WeakPolarHBondContact CD1-O 3.04Å; L139-W188 HydrophobicContact CD1-CE3 3.97Å; L139-W188 HydrophobicContact CD1-CZ3 4.25Å; L139-W188 HydrophobicContact CD2-CE3 4.33Å; L139-W188 HydrophobicContact CD2-CZ3 3.99Å
140S98.8Very high92.7Very high1 Ų141.3 Ų41.31%0.00721%0.211CC..EExtended strand (participates in β ladder)trans-146.9160.2178.673.90000111.8D86 C157 S158 W188 I189 T190D86-S140 WeakPolarHBondContact OD2-CA 3.48Å; S140-C157 VanDerWaalsContact O-CA 3.24Å; S140-C157 WeakPolarHBondContact O-CA 3.33Å; S140-S158 PolarHBondContact N-OG 2.79Å; S140-S158 PolarHBondContact O-N 2.83Å; S140-S158 VanDerWaalsContact O-N 3.13Å; S140-S158 PolarHBondContact OG-OG 2.89Å; S140-W188 WeakPolarHBondContact CB-O 3.47Å; S140-I189 WeakPolarHBondContact OG-CA 3.42Å; S140-T190 PolarHBondContact OG-N 2.87Å
141L98.8Very high91.9Very high0 Ų045.4 Ų45.40%024%0.243CC..EExtended strand (participates in β ladder)trans-132.7159.9165.871.9126.5000112.5D86 K88 V103 V155 A156D86-L141 HydrophobicContact CB-CD2 4.19Å; D86-L141 PolarHBondContact OD2-N 3.19Å; D86-L141 VanDerWaalsContact OD2-N 3.07Å; K88-L141 HydrophobicContact CB-CD1 3.87Å; K88-L141 HydrophobicContact CB-CG 4.25Å; K88-L141 WeakPolarHBondContact CD-O 3.22Å; K88-L141 WeakPolarHBondContact CE-O 3.34Å; K88-L141 HydrophobicContact CG-CG 4.37Å; K88-L141 PolarHBondContact NZ-O 2.93Å; V103-L141 HydrophobicContact CB-CD2 4.28Å; V103-L141 HydrophobicContact CG1-CB 4.05Å; V103-L141 HydrophobicContact CG1-CD2 3.8Å; V103-L141 HydrophobicContact CG2-CD2 3.96Å; L141-V155 HydrophobicContact CB-CG2 4.19Å; L141-V155 HydrophobicContact CD1-CG2 4.11Å; L141-A156 CarbonylContact C-O 3.54Å; L141-A156 WeakPolarHBondContact CA-O 3.25Å
142D98.8Very high91.6Very high0 Ų043.3 Ų43.30%024%0.235CC..EExtended strand (participates in β ladder)trans-151.3146.7168.4-161.244.6000112.7K88 V155 A156 A191 F192K88-D142 IonicContact NZ-OD1 2.71Å; K88-D142 PolarHBondContact NZ-OD1 2.95Å; D142-V155 CarbonylContact O-C 3.57Å; D142-V155 WeakPolarHBondContact O-CA 3.44Å; D142-A156 PolarHBondContact N-O 3.11Å; D142-A156 PolarHBondContact O-N 3.1Å; D142-A191 WeakPolarHBondContact OD2-CA 3.37Å; D142-F192 PolarHBondContact OD2-N 2.71Å
143W98.3Very high91.7Very high0 Ų044.3 Ų44.30%024%0.24CC..EExtended strand (participates in β ladder)trans-97.6138.5-178.5-66.1101.8000111.1K88 C90 L99 L111 T145 I153 V155 F192K88-W143 PolarHBondContact O-NE1 2.81Å; C90-W143 HydrophobicContact CB-CD2 3.95Å; C90-W143 HydrophobicContact CB-CE3 4.28Å; C90-W143 HydrophobicContact CB-CG 4.35Å; C90-W143 HydrophobicContact CB-CH2 4.49Å; C90-W143 HydrophobicContact CB-CZ2 4.18Å; L99-W143 HydrophobicContact CD2-CH2 3.66Å; L99-W143 HydrophobicContact CD2-CZ2 4.24Å; L99-W143 HydrophobicContact CD2-CZ3 4.31Å; L99-W143 HydrophobicContact CG-CH2 4.3Å; L99-W143 HydrophobicContact CG-CZ2 4.42Å; L111-W143 HydrophobicContact CD1-CH2 4.28Å; L111-W143 HydrophobicContact CD2-CH2 3.57Å; L111-W143 HydrophobicContact CD2-CZ2 3.79Å; W143-T145 WeakPolarHBondContact CB-OG1 3.46Å; W143-T145 PolarHBondContact O-N 2.8Å; W143-I153 HydrophobicContact CE3-CG2 3.9Å; W143-I153 HydrophobicContact CZ3-CG2 3.77Å; W143-V155 HydrophobicContact CE3-CB 3.96Å; W143-V155 HydrophobicContact CE3-CG2 4.46Å; W143-V155 HydrophobicContact CH2-CB 4.36Å; W143-V155 HydrophobicContact CZ3-CB 3.88Å; W143-F192 VanDerWaalsContact C-CD2 3.5Å
144S97.1Very high92.2Very high2 Ų244.3 Ų44.31%0.01424%0.237CC..THydrogen-bonded Turntrans-63.1-8.1171.664.70000113.3D152 R154 F192 T197S144-D152 PolarHBondContact OG-O 2.84Å; S144-R154 PolarHBondContact N-O 3.08Å; S144-R154 PolarHBondContact OG-N 3.48Å; S144-R154 PolarHBondContact OG-O 2.86Å; S144-F192 VanDerWaalsContact N-CD2 3.35Å; S144-T197 WeakPolarHBondContact O-CG2 3.49Å
145T96Very high92.7Very high1 Ų141.6 Ų41.61%0.00621%0.214CC..THydrogen-bonded Turntrans-94.39.5-16857.90000113.4C90 H91 V92 W143 R147 M148 I153C90-T145 PolarHBondContact SG-OG1 3.29Å; C90-T145 VanDerWaalsContact SG-OG1 3.4Å; H91-T145 WeakPolarHBondContact CB-O 3.36Å; H91-T145 PolarHBondContact N-OG1 2.92Å; V92-T145 HydrophobicContact CG2-CG2 3.52Å; W143-T145 WeakPolarHBondContact CB-OG1 3.46Å; W143-T145 PolarHBondContact O-N 2.8Å; T145-R147 PolarHBondContact O-N 2.86Å; T145-M148 PolarHBondContact O-N 2.85Å; T145-I153 HydrophobicContact CG2-CB 4.39Å; T145-I153 HydrophobicContact CG2-CG1 4.01Å; T145-I153 HydrophobicContact CG2-CG2 4.19Å
146G90.9Very high93.2Very high6 Ų631.9 Ų31.96%0.06217%0.169CC..THydrogen-bonded Turntrans-51-16.5-171.900000117.9H91H91-G146 WeakPolarHBondContact ND1-CA 3.37Å
147R90.5Very high93.5Very high92 Ų9228.7 Ų28.735%0.34716%0.157SC..THydrogen-bonded Turntrans-95.62.2172.7-66.4-166.270.7-143.5-6.3115.5T145 D149 Y194T145-R147 PolarHBondContact O-N 2.86Å; R147-D149 VanDerWaalsContact CB-OD1 3.3Å; R147-D149 WeakPolarHBondContact CB-OD1 3.42Å; R147-D149 IonicContact NH1-OD2 3.39Å; R147-D149 PolarHBondContact O-N 3.11Å; R147-Y194 WeakPolarHBondContact CD-O 3.36Å; R147-Y194 WeakPolarHBondContact CG-O 3.44Å
148M85.8Confident93.6Very high96 Ų9627.4 Ų27.447%0.47315%0.15SC..SBendtrans63.719.8178.2-51.5178-83.300114.6H91 V92 T145H91-M148 HydrophobicContact CB-CG 3.98Å; H91-M148 WeakPolarHBondContact O-CG 3.46Å; V92-M148 VanDerWaalsContact CG1-C 3.43Å; T145-M148 PolarHBondContact O-N 2.85Å
149D79.7Confident93.7Very high109 Ų10927.4 Ų27.458%0.58315%0.15SC*.  trans-1304.7-174.563.2-5.8000114.4R147R147-D149 VanDerWaalsContact CB-OD1 3.3Å; R147-D149 WeakPolarHBondContact CB-OD1 3.42Å; R147-D149 IonicContact NH1-OD2 3.39Å; R147-D149 PolarHBondContact O-N 3.11Å
150S79.4Confident93.6Very high26 Ų2628.2 Ų28.218%0.18216%0.157CC..  trans-87.1131.3-177.6-172.60000112.8D152S150-D152 PolarHBondContact OG-N 2.89Å; S150-D152 PolarHBondContact OG-O 2.95Å
151S79.9Confident93.6Very high125 Ų12529.8 Ų29.887%0.87417%0.17SC*.SBendtrans-89.2-20.4168.356.40000113.4
152D90.3Very high93.6Very high73 Ų7329.8 Ų29.839%0.3917%0.17SC..SBendtrans-92.5100.9173.517534.2000109.3S144 S150 R154S144-D152 PolarHBondContact OG-O 2.84Å; S150-D152 PolarHBondContact OG-N 2.89Å; S150-D152 PolarHBondContact OG-O 2.95Å; D152-R154 IonicContact OD1-NE 2.8Å; D152-R154 IonicContact OD2-CZ 2.71Å; D152-R154 IonicContact OD2-NE 3.97Å; D152-R154 PolarHBondContact OD2-NE 2.84Å; D152-R154 IonicContact OD2-NH2 3.42Å
153I95.2Very high93.5Very high22 Ų2230.6 Ų30.611%0.11318%0.176CC..  trans-93.4112.1-175.8-54.2-177.6000108.8V92 V94 W143 T145 L169V92-I153 HydrophobicContact CG2-CD1 3.72Å; V92-I153 HydrophobicContact CG2-CG1 4.09Å; V94-I153 HydrophobicContact CG2-CD1 3.58Å; W143-I153 HydrophobicContact CE3-CG2 3.9Å; W143-I153 HydrophobicContact CZ3-CG2 3.77Å; T145-I153 HydrophobicContact CG2-CB 4.39Å; T145-I153 HydrophobicContact CG2-CG1 4.01Å; T145-I153 HydrophobicContact CG2-CG2 4.19Å; I153-L169 HydrophobicContact CB-CB 4.46Å; I153-L169 HydrophobicContact CG2-CB 4.2Å; I153-L169 HydrophobicContact CG2-CD2 4.16Å; I153-L169 PolarHBondContact O-N 2.65Å
154R96.9Very high93.5Very high11 Ų1130.6 Ų30.64%0.04218%0.176CC..EExtended strand (participates in β ladder)trans-124.8149.3175.2-66.8-178.6-79.7140.96.6109.7S144 D152 V166 F167 L177 F192 T197S144-R154 PolarHBondContact N-O 3.08Å; S144-R154 PolarHBondContact OG-N 3.48Å; S144-R154 PolarHBondContact OG-O 2.86Å; D152-R154 IonicContact OD1-NE 2.8Å; D152-R154 IonicContact OD2-CZ 2.71Å; D152-R154 IonicContact OD2-NE 3.97Å; D152-R154 PolarHBondContact OD2-NE 2.84Å; D152-R154 IonicContact OD2-NH2 3.42Å; R154-V166 HydrophobicContact CB-CG1 4.33Å; R154-F167 CarbonylContact C-O 3.6Å; R154-F167 WeakPolarHBondContact CA-O 3.28Å; R154-F167 WeakPolarHBondContact CB-O 3.36Å; R154-L177 HydrophobicContact CG-CD1 4.16Å; R154-F192 HydrophobicContact CB-CZ 4.04Å; R154-T197 PolarHBondContact NH1-O 3.39Å; R154-T197 PolarHBondContact NH2-O 3.13Å; R154-T197 PolarHBondContact NH2-OG1 2.7Å
155V98.2Very high93.5Very high0 Ų030.6 Ų30.60%018%0.175CC..EExtended strand (participates in β ladder)trans-121.3132.8173.360.50000108.4L109 L141 D142 W143 V166 F167 L174L109-V155 HydrophobicContact CD2-CG1 3.64Å; L109-V155 HydrophobicContact CD2-CG2 4.15Å; L141-V155 HydrophobicContact CB-CG2 4.19Å; L141-V155 HydrophobicContact CD1-CG2 4.11Å; D142-V155 CarbonylContact O-C 3.57Å; D142-V155 WeakPolarHBondContact O-CA 3.44Å; W143-V155 HydrophobicContact CE3-CB 3.96Å; W143-V155 HydrophobicContact CE3-CG2 4.46Å; W143-V155 HydrophobicContact CH2-CB 4.36Å; W143-V155 HydrophobicContact CZ3-CB 3.88Å; V155-V166 WeakPolarHBondContact O-CA 3.33Å; V155-F167 HydrophobicContact CG1-CB 3.81Å; V155-F167 HydrophobicContact CG1-CD2 4.27Å; V155-F167 HydrophobicContact CG1-CG 4.46Å; V155-F167 PolarHBondContact N-O 3.41Å; V155-F167 PolarHBondContact O-N 3.22Å; V155-L174 HydrophobicContact CG1-CD2 3.66Å
156A98.4Very high93.6Very high0 Ų030.6 Ų30.60%018%0.176CC..EExtended strand (participates in β ladder)trans-101.4141.617000000108.5L141 D142 G165 V166 T190 F192 L200L141-A156 CarbonylContact C-O 3.54Å; L141-A156 WeakPolarHBondContact CA-O 3.25Å; D142-A156 PolarHBondContact N-O 3.11Å; D142-A156 PolarHBondContact O-N 3.1Å; A156-G165 CarbonylContact C-O 3.42Å; A156-G165 VanDerWaalsContact CA-O 3.23Å; A156-G165 WeakPolarHBondContact CA-O 2.94Å; A156-V166 HydrophobicContact CB-CG2 4.39Å; A156-T190 HydrophobicContact CB-CG2 3.85Å; A156-F192 HydrophobicContact CB-CD2 4.2Å; A156-F192 HydrophobicContact CB-CE2 3.61Å; A156-F192 HydrophobicContact CB-CZ 4.06Å; A156-L200 HydrophobicContact CB-CD1 3.6Å; A156-L200 HydrophobicContact CB-CD2 4.16Å
157C98.4Very high94Very high0 Ų030.4 Ų30.40%017%0.173CC..EExtended strand (participates in β ladder)trans-132.1149.9172.6-65.80000110.9V132 S140 V164 G165 F167V132-C157 HydrophobicContact CG1-CB 3.95Å; V132-C157 HydrophobicContact CG2-CB 4.07Å; S140-C157 VanDerWaalsContact O-CA 3.24Å; S140-C157 WeakPolarHBondContact O-CA 3.33Å; C157-V164 CarbonylContact O-C 3.59Å; C157-V164 WeakPolarHBondContact O-CA 3.4Å; C157-G165 PolarHBondContact N-O 3.01Å; C157-G165 PolarHBondContact O-N 2.85Å; C157-F167 HydrophobicContact CB-CE2 4.12Å
158S98.6Very high94.2Very high0 Ų027.1 Ų27.10%016%0.164CC..EExtended strand (participates in β ladder)trans-117.9158.317269.20000111.3L139 S140 C163 A187L139-S158 PolarHBondContact N-O 3.47Å; S140-S158 PolarHBondContact N-OG 2.79Å; S140-S158 PolarHBondContact O-N 2.83Å; S140-S158 VanDerWaalsContact O-N 3.13Å; S140-S158 PolarHBondContact OG-OG 2.89Å; S158-C163 WeakPolarHBondContact CA-O 3.41Å; S158-A187 WeakPolarHBondContact CB-O 3.32Å; S158-A187 PolarHBondContact OG-O 3.45Å
159D98.5Very high94.6Very high0 Ų023.6 Ų23.60%015%0.147CC..EExtended strand (participates in β ladder)trans-134.1166.7-177.373.328.8000114.4R136 L137 A161 G162 C163 A187R136-D159 WeakPolarHBondContact CD-OD2 3.41Å; R136-D159 HydrophobicContact CG-CB 4.1Å; R136-D159 IonicContact CZ-OD2 3.85Å; R136-D159 IonicContact NE-OD2 3.86Å; R136-D159 IonicContact NH1-OD2 2.7Å; R136-D159 PolarHBondContact NH1-OD2 2.81Å; L137-D159 CarbonylContact O-C 3.54Å; L137-D159 WeakPolarHBondContact O-CA 3.45Å; L137-D159 VanDerWaalsContact O-CB 3.3Å; L137-D159 WeakPolarHBondContact O-CB 3.35Å; D159-A161 PolarHBondContact O-N 2.7Å; D159-A161 VanDerWaalsContact OD1-C 3.25Å; D159-A161 VanDerWaalsContact OD1-CA 3.31Å; D159-A161 WeakPolarHBondContact OD1-CA 3.39Å; D159-A161 WeakPolarHBondContact OD1-CB 3.44Å; D159-A161 PolarHBondContact OD1-N 3.16Å; D159-G162 PolarHBondContact O-N 2.85Å; D159-G162 PolarHBondContact OD1-N 3.34Å; D159-G162 VanDerWaalsContact OD1-N 3.11Å; D159-C163 PolarHBondContact N-O 3.37Å; D159-C163 WeakPolarHBondContact OD1-CB 3.45Å; D159-C163 PolarHBondContact OD1-N 3.19Å; D159-C163 WeakPolarHBondContact OD2-CB 3.29Å; D159-A187 PolarHBondContact O-N 2.98Å; D159-A187 VanDerWaalsContact O-N 3.14Å
160S98Very high95.1Very high28 Ų2821.3 Ų21.320%0.19614%0.14CC..THydrogen-bonded Turntrans-70.7-12.3179.666.40000113.9L137 G162L137-S160 PolarHBondContact N-OG 3.44Å; L137-S160 PolarHBondContact O-N 2.89Å; S160-G162 PolarHBondContact O-N 2.77Å
161A97.8Very high95.4Very high35 Ų3529.9 Ų29.929%0.28918%0.177SC..THydrogen-bonded Turntrans-86.410170.700000111.8D159 C163 K181D159-A161 PolarHBondContact O-N 2.7Å; D159-A161 VanDerWaalsContact OD1-C 3.25Å; D159-A161 VanDerWaalsContact OD1-CA 3.31Å; D159-A161 WeakPolarHBondContact OD1-CA 3.39Å; D159-A161 WeakPolarHBondContact OD1-CB 3.44Å; D159-A161 PolarHBondContact OD1-N 3.16Å; A161-C163 VanDerWaalsContact C-N 3.28Å; A161-C163 PolarHBondContact O-N 2.92Å; A161-K181 WeakPolarHBondContact O-CD 3.3Å; A161-K181 WeakPolarHBondContact O-CE 3.06Å; A161-K181 PolarHBondContact O-NZ 2.64Å
162G97.9Very high95.8Very high0 Ų025.5 Ų25.50%015%0.151CC..SBendtrans74.21617800000114D159 S160 A182 H183 F185D159-G162 PolarHBondContact O-N 2.85Å; D159-G162 PolarHBondContact OD1-N 3.34Å; D159-G162 VanDerWaalsContact OD1-N 3.11Å; S160-G162 PolarHBondContact O-N 2.77Å; G162-A182 CarbonylContact O-C 3.47Å; G162-A182 WeakPolarHBondContact O-CA 3.17Å; G162-A182 PolarHBondContact O-N 2.72Å; G162-H183 PolarHBondContact O-N 2.78Å; G162-F185 WeakPolarHBondContact CA-O 3.24Å
163C98Very high95.9Very high17 Ų1724.1 Ų24.112%0.11515%0.15CC..EExtended strand (participates in β ladder)trans-93.4155177.2-60.80000111.4S158 D159 A161 W180S158-C163 WeakPolarHBondContact CA-O 3.41Å; D159-C163 PolarHBondContact N-O 3.37Å; D159-C163 WeakPolarHBondContact OD1-CB 3.45Å; D159-C163 PolarHBondContact OD1-N 3.19Å; D159-C163 WeakPolarHBondContact OD2-CB 3.29Å; A161-C163 VanDerWaalsContact C-N 3.28Å; A161-C163 PolarHBondContact O-N 2.92Å; C163-W180 CarbonylContact C-O 3.44Å; C163-W180 WeakPolarHBondContact CA-O 3.34Å; C163-W180 WeakPolarHBondContact CB-O 3.45Å
164V98.4Very high96Very high0 Ų023.7 Ų23.70%015%0.148CC..EExtended strand (participates in β ladder)trans-123.5136.8170173.20000108C157 Q179 W180 A182 A187 L200C157-V164 CarbonylContact O-C 3.59Å; C157-V164 WeakPolarHBondContact O-CA 3.4Å; V164-Q179 VanDerWaalsContact O-CA 3.31Å; V164-Q179 WeakPolarHBondContact O-CA 3.37Å; V164-W180 HydrophobicContact CB-CH2 4.21Å; V164-W180 HydrophobicContact CB-CZ2 3.86Å; V164-W180 HydrophobicContact CG1-CH2 3.63Å; V164-W180 HydrophobicContact CG1-CZ2 3.65Å; V164-W180 HydrophobicContact CG1-CZ3 4.28Å; V164-W180 PolarHBondContact N-O 2.74Å; V164-W180 PolarHBondContact O-N 2.89Å; V164-A182 HydrophobicContact CB-CB 4.07Å; V164-A182 HydrophobicContact CG2-CB 3.58Å; V164-A187 HydrophobicContact CG2-CB 4.43Å; V164-L200 HydrophobicContact CG1-CD2 3.52Å
165G97.3Very high95.9Very high1 Ų128.6 Ų28.61%0.0117%0.173CC..EExtended strand (participates in β ladder)trans-123.8148176.700000111.3A156 C157 S178A156-G165 CarbonylContact C-O 3.42Å; A156-G165 VanDerWaalsContact CA-O 3.23Å; A156-G165 WeakPolarHBondContact CA-O 2.94Å; C157-G165 PolarHBondContact N-O 3.01Å; C157-G165 PolarHBondContact O-N 2.85Å; G165-S178 CarbonylContact C-O 3.55Å; G165-S178 WeakPolarHBondContact CA-O 3.44Å
166V98Very high95.8Very high2 Ų231.7 Ų31.71%0.01220%0.198CC..EExtended strand (participates in β ladder)trans-124.1131.2172-178.30000108.5R154 V155 A156 L177 S178 W180 F192 L200 L214R154-V166 HydrophobicContact CB-CG1 4.33Å; V155-V166 WeakPolarHBondContact O-CA 3.33Å; A156-V166 HydrophobicContact CB-CG2 4.39Å; V166-L177 HydrophobicContact CG1-CD1 4.31Å; V166-L177 WeakPolarHBondContact O-CB 3.31Å; V166-L177 PolarHBondContact O-N 3.27Å; V166-S178 PolarHBondContact N-O 3.19Å; V166-S178 PolarHBondContact O-N 3.07Å; V166-W180 HydrophobicContact CG2-CH2 4.05Å; V166-W180 HydrophobicContact CG2-CZ3 4.06Å; V166-F192 HydrophobicContact CG1-CZ 4.09Å; V166-L200 HydrophobicContact CG2-CD2 3.92Å; V166-L214 HydrophobicContact CG2-CD1 4.29Å; V166-L214 HydrophobicContact CG2-CD2 4.1Å
167F97.6Very high95.6Very high2 Ų236.4 Ų36.41%0.00922%0.223CC..EExtended strand (participates in β ladder)trans-127138.1-175.4-48.5-95000109.5L130 V132 R154 V155 C157 L174 M175 A176L130-F167 HydrophobicContact CD1-CD1 4.1Å; L130-F167 HydrophobicContact CD1-CE1 4.38Å; L130-F167 HydrophobicContact CD2-CD1 3.7Å; L130-F167 HydrophobicContact CD2-CE1 3.32Å; L130-F167 HydrophobicContact CD2-CZ 3.94Å; V132-F167 HydrophobicContact CG1-CZ 4.35Å; R154-F167 CarbonylContact C-O 3.6Å; R154-F167 WeakPolarHBondContact CA-O 3.28Å; R154-F167 WeakPolarHBondContact CB-O 3.36Å; V155-F167 HydrophobicContact CG1-CB 3.81Å; V155-F167 HydrophobicContact CG1-CD2 4.27Å; V155-F167 HydrophobicContact CG1-CG 4.46Å; V155-F167 PolarHBondContact N-O 3.41Å; V155-F167 PolarHBondContact O-N 3.22Å; C157-F167 HydrophobicContact CB-CE2 4.12Å; F167-L174 HydrophobicContact CB-CD2 4.11Å; F167-M175 CarbonylContact C-O 3.59Å; F167-M175 WeakPolarHBondContact CA-O 3.46Å; F167-A176 VanDerWaalsContact CD1-CA 3.49Å; F167-A176 HydrophobicContact CD1-CB 3.74Å; F167-A176 HydrophobicContact CE1-CB 3.76Å
168S95.9Very high95.4Very high22 Ų2238.1 Ų38.115%0.15424%0.235CC..EExtended strand (participates in β ladder)trans-88.5145.1168.853.60000110.4L174 M175S168-L174 WeakPolarHBondContact O-CA 3.42Å; S168-M175 PolarHBondContact N-O 2.92Å; S168-M175 PolarHBondContact O-N 3.11Å; S168-M175 PolarHBondContact OG-O 2.98Å
169L95.1Very high95.3Very high22 Ų2242.3 Ų42.312%0.11525%0.254CS..EExtended strand (participates in β ladder)trans-104114.2168.5-179.862.5000109.5V94 L99 L111 M127 I153 L174V94-L169 HydrophobicContact CG1-CD2 4.08Å; V94-L169 HydrophobicContact CG2-CD2 4.12Å; L99-L169 HydrophobicContact CD2-CD2 3.42Å; L99-L169 VanDerWaalsContact CD2-CD2 3.42Å; L111-L169 HydrophobicContact CD1-CD1 3.74Å; L111-L169 HydrophobicContact CD1-CD2 4.18Å; M127-L169 HydrophobicContact SD-CD1 4.3Å; I153-L169 HydrophobicContact CB-CB 4.46Å; I153-L169 HydrophobicContact CG2-CB 4.2Å; I153-L169 HydrophobicContact CG2-CD2 4.16Å; I153-L169 PolarHBondContact O-N 2.65Å; L169-L174 HydrophobicContact CB-CD2 4.46Å; L169-L174 HydrophobicContact CD1-CD2 4.4Å
170S89Confident95.3Very high62 Ų6243.4 Ų43.443%0.43426%0.258SS..EExtended strand (participates in β ladder)trans-137.9134.4177.159.30000110.1G172 A173S170-G172 PolarHBondContact O-N 2.83Å; S170-G172 VanDerWaalsContact O-N 3.08Å; S170-A173 PolarHBondContact N-O 2.94Å; S170-A173 PolarHBondContact O-N 3.02Å
171E86.9Confident95.2Very high206 Ų20647.4 Ų47.496%0.96327%0.272SS*.THydrogen-bonded Turntrans53.531.6176.7-57.6-177.9-177.200113.9A173E171-A173 VanDerWaalsContact C-N 3.3Å; E171-A173 PolarHBondContact O-N 2.83Å
172G87.3Confident95.2Very high32 Ų3245.8 Ų45.833%0.3326%0.259SS..THydrogen-bonded Turntrans79.75-179.900000115.1C128 S170C128-G172 PolarHBondContact SG-O 2.84Å; S170-G172 PolarHBondContact O-N 2.83Å; S170-G172 VanDerWaalsContact O-N 3.08Å
173A92.7Very high95.3Very high44 Ų4445.9 Ų45.936%0.36426%0.259SS..EExtended strand (participates in β ladder)trans-115.9144.9177.900000112S170 E171S170-A173 PolarHBondContact N-O 2.94Å; S170-A173 PolarHBondContact O-N 3.02Å; E171-A173 VanDerWaalsContact C-N 3.3Å; E171-A173 PolarHBondContact O-N 2.83Å
174L96.4Very high95.2Very high14 Ų1450 Ų507%0.07328%0.28CS..EExtended strand (participates in β ladder)trans-87.9133.8171.7-75.9168.2000110.5L109 L111 L130 V155 F167 S168 L169L109-L174 HydrophobicContact CD2-CD1 3.53Å; L109-L174 HydrophobicContact CD2-CD2 4.32Å; L109-L174 HydrophobicContact CG-CD1 3.92Å; L111-L174 HydrophobicContact CD1-CD1 3.83Å; L111-L174 HydrophobicContact CD1-CD2 3.89Å; L111-L174 HydrophobicContact CD1-CG 3.75Å; L111-L174 HydrophobicContact CG-CD1 3.88Å; L111-L174 HydrophobicContact CG-CG 4.37Å; L130-L174 HydrophobicContact CB-CB 4.11Å; L130-L174 HydrophobicContact CB-CD1 3.95Å; L130-L174 HydrophobicContact CD1-CB 3.89Å; V155-L174 HydrophobicContact CG1-CD2 3.66Å; F167-L174 HydrophobicContact CB-CD2 4.11Å; S168-L174 WeakPolarHBondContact O-CA 3.42Å; L169-L174 HydrophobicContact CB-CD2 4.46Å; L169-L174 HydrophobicContact CD1-CD2 4.4Å
175M95.3Very high95.2Very high114 Ų11455.7 Ų55.756%0.56231%0.305SS*.EExtended strand (participates in β ladder)trans-128.2126.4176-65.7-65.3-70.400109.8F167 S168 L177F167-M175 CarbonylContact C-O 3.59Å; F167-M175 WeakPolarHBondContact CA-O 3.46Å; S168-M175 PolarHBondContact N-O 2.92Å; S168-M175 PolarHBondContact O-N 3.11Å; S168-M175 PolarHBondContact OG-O 2.98Å; M175-L177 PolarHBondContact O-N 2.97Å
176A95.3Very high95.3Very high65 Ų6558 Ų5854%0.53732%0.316SS..EExtended strand (participates in β ladder)trans-66.6124.7176.100000110.7F167F167-A176 VanDerWaalsContact CD1-CA 3.49Å; F167-A176 HydrophobicContact CD1-CB 3.74Å; F167-A176 HydrophobicContact CE1-CB 3.76Å
177L95.1Very high95.3Very high99 Ų9957.9 Ų57.952%0.51832%0.315SS..EExtended strand (participates in β ladder)trans-94.4-44.5175-62-179.2000111.2R154 V166 M175R154-L177 HydrophobicContact CG-CD1 4.16Å; V166-L177 HydrophobicContact CG1-CD1 4.31Å; V166-L177 WeakPolarHBondContact O-CB 3.31Å; V166-L177 PolarHBondContact O-N 3.27Å; M175-L177 PolarHBondContact O-N 2.97Å
178S95.2Very high95.3Very high35 Ų3560.4 Ų60.425%0.24533%0.325CS..EExtended strand (participates in β ladder)trans-158.7144.8-177.559.20000110.6G165 V166G165-S178 CarbonylContact C-O 3.55Å; G165-S178 WeakPolarHBondContact CA-O 3.44Å; V166-S178 PolarHBondContact N-O 3.19Å; V166-S178 PolarHBondContact O-N 3.07Å
179Q95.7Very high95.5Very high89 Ų8959.4 Ų59.442%0.41632%0.318SS..EExtended strand (participates in β ladder)trans-145.7138.9172.4-174.2172.5-6.400109.3V132 V164V132-Q179 PolarHBondContact O-NE2 2.84Å; V164-Q179 VanDerWaalsContact O-CA 3.31Å; V164-Q179 WeakPolarHBondContact O-CA 3.37Å
180W97.4Very high95.7Very high23 Ų2358.4 Ų58.49%0.08731%0.312CS..EExtended strand (participates in β ladder)trans-151158.2-177.266.8101000111.6C163 V164 V166 A182 L200 W212 L214 P218C163-W180 CarbonylContact C-O 3.44Å; C163-W180 WeakPolarHBondContact CA-O 3.34Å; C163-W180 WeakPolarHBondContact CB-O 3.45Å; V164-W180 HydrophobicContact CB-CH2 4.21Å; V164-W180 HydrophobicContact CB-CZ2 3.86Å; V164-W180 HydrophobicContact CG1-CH2 3.63Å; V164-W180 HydrophobicContact CG1-CZ2 3.65Å; V164-W180 HydrophobicContact CG1-CZ3 4.28Å; V164-W180 PolarHBondContact N-O 2.74Å; V164-W180 PolarHBondContact O-N 2.89Å; V166-W180 HydrophobicContact CG2-CH2 4.05Å; V166-W180 HydrophobicContact CG2-CZ3 4.06Å; W180-A182 PolarHBondContact O-N 2.89Å; W180-L200 HydrophobicContact CH2-CD2 3.62Å; W180-L200 HydrophobicContact CZ2-CD2 4.02Å; W180-W212 AromaticContact CD1-CE3 3.99Å; W180-W212 AromaticContact CD1-CH2 3.69Å; W180-W212 AromaticContact CD1-CZ3 3.57Å; W180-W212 AromaticContact CE2-CD2 3.89Å; W180-W212 AromaticContact CE2-CE3 3.97Å; W180-W212 HydrophobicContact CZ2-CB 4.14Å; W180-W212 AromaticContact CZ2-CD2 3.87Å; W180-W212 HydrophobicContact CZ2-CD2 3.87Å; W180-W212 HydrophobicContact CZ2-CE3 4.33Å; W180-W212 AromaticContact CZ2-CG 3.75Å; W180-W212 HydrophobicContact CZ2-CG 3.75Å; W180-W212 AromaticContact NE1-CD2 3.39Å; W180-W212 AromaticContact NE1-CE2 3.45Å; W180-W212 AromaticContact NE1-CE3 3.27Å; W180-W212 VanDerWaalsContact NE1-CE3 3.27Å; W180-W212 AromaticContact NE1-CH2 3.35Å; W180-W212 AromaticContact NE1-CZ2 3.46Å; W180-W212 AromaticContact NE1-CZ3 3.25Å; W180-W212 VanDerWaalsContact NE1-CZ3 3.25Å; W180-L214 HydrophobicContact CH2-CD2 3.86Å; W180-L214 HydrophobicContact CZ3-CD2 4.31Å; W180-P218 HydrophobicContact CB-CG 4.24Å; W180-P218 HydrophobicContact CD2-CB 3.53Å; W180-P218 HydrophobicContact CD2-CG 3.64Å; W180-P218 HydrophobicContact CE3-CB 3.75Å; W180-P218 HydrophobicContact CE3-CG 3.42Å; W180-P218 VanDerWaalsContact CE3-CG 3.42Å; W180-P218 HydrophobicContact CG-CB 3.87Å; W180-P218 HydrophobicContact CG-CG 4Å; W180-P218 HydrophobicContact CH2-CB 4.38Å; W180-P218 HydrophobicContact CZ2-CB 4.19Å; W180-P218 HydrophobicContact CZ3-CB 4.18Å; W180-P218 HydrophobicContact CZ3-CG 3.98Å
181K97.3Very high96.1Very high112 Ų11255.4 Ų55.449%0.48729%0.291SS..EExtended strand (participates in β ladder)trans-75.4105.8171.9-177.864.2163156.70108.4A161 H183 D184A161-K181 WeakPolarHBondContact O-CD 3.3Å; A161-K181 WeakPolarHBondContact O-CE 3.06Å; A161-K181 PolarHBondContact O-NZ 2.64Å; K181-H183 VanDerWaalsContact CD-O 3.29Å; K181-H183 WeakPolarHBondContact CD-O 3.18Å; K181-H183 WeakPolarHBondContact CE-O 3.4Å; K181-H183 PolarHBondContact NZ-O 2.85Å; K181-D184 PolarHBondContact NZ-O 2.8Å; K181-D184 VanDerWaalsContact NZ-O 3.14Å
182A98.1Very high96.7Very high1 Ų145.6 Ų45.61%0.00825%0.246CC..  trans-91-38.4-175.100000112G162 V164 W180 K210 W212G162-A182 CarbonylContact O-C 3.47Å; G162-A182 WeakPolarHBondContact O-CA 3.17Å; G162-A182 PolarHBondContact O-N 2.72Å; V164-A182 HydrophobicContact CB-CB 4.07Å; V164-A182 HydrophobicContact CG2-CB 3.58Å; W180-A182 PolarHBondContact O-N 2.89Å; A182-K210 VanDerWaalsContact O-CD 3.31Å; A182-K210 WeakPolarHBondContact O-CD 3.45Å; A182-K210 WeakPolarHBondContact O-CE 3.38Å; A182-K210 PolarHBondContact O-NZ 3.41Å; A182-W212 HydrophobicContact CB-CH2 4.16Å; A182-W212 HydrophobicContact CB-CZ2 3.59Å
183H98.4Very high97.1Very high1 Ų144.4 Ų44.41%0.00523%0.232CC..  trans-133.5156-173.6-67.8-91.3000111.3G162 K181 F185 A187 S202 D206 K208G162-H183 PolarHBondContact O-N 2.78Å; K181-H183 VanDerWaalsContact CD-O 3.29Å; K181-H183 WeakPolarHBondContact CD-O 3.18Å; K181-H183 WeakPolarHBondContact CE-O 3.4Å; K181-H183 PolarHBondContact NZ-O 2.85Å; H183-F185 WeakPolarHBondContact CB-O 3.29Å; H183-A187 HydrophobicContact CB-CB 4.47Å; H183-S202 WeakPolarHBondContact NE2-CB 3.15Å; H183-S202 PolarHBondContact NE2-OG 3.02Å; H183-D206 IonicContact CE1-OD1 3.1Å; H183-D206 IonicContact CG-OD1 3.98Å; H183-D206 IonicContact CG-OD2 2.72Å; H183-D206 IonicContact ND1-OD1 3.72Å; H183-D206 PolarHBondContact ND1-OD1 3.4Å; H183-D206 IonicContact ND1-OD2 3.22Å; H183-D206 PolarHBondContact ND1-OD2 2.8Å; H183-K208 PolarHBondContact CE1-O 2.89Å; H183-K208 VanDerWaalsContact CE1-O 3.27Å
184D97.5Very high97.3Very high105 Ų10542.9 Ų42.956%0.56122%0.217SC*.SBendtrans-74.8-34.1179.8-60.9-43.2000111.3K181 D206 K208K181-D184 PolarHBondContact NZ-O 2.8Å; K181-D184 VanDerWaalsContact NZ-O 3.14Å; D184-D206 HydrophobicContact CB-CB 4.39Å; D184-D206 PolarHBondContact N-OD2 2.71Å; D184-K208 IonicContact OD2-NZ 3.12Å; D184-K208 PolarHBondContact OD2-NZ 3.05Å
185F97.8Very high97.2Very high119 Ų11945.1 Ų45.152%0.52223%0.225SC..SBendtrans-110.6-171.1173.5-61.5-81.9000110.9G162 H183 A187 D205 D206G162-F185 WeakPolarHBondContact CA-O 3.24Å; H183-F185 WeakPolarHBondContact CB-O 3.29Å; F185-A187 PolarHBondContact O-N 3.03Å; F185-D205 HydrophobicContact CB-CB 3.78Å; F185-D206 HydrophobicContact CD2-CB 3.76Å
186E98.5Very high97.2Very high49 Ų4942.5 Ų42.523%0.22921%0.213CC..  trans-44127176.8-7372.3-171.200111.4L139 W188 G204 D205L139-E186 HydrophobicContact CD1-CB 3.94Å; L139-E186 HydrophobicContact CD1-CG 4.27Å; E186-W188 HydrophobicContact CB-CD2 4.38Å; E186-W188 HydrophobicContact CB-CZ2 4.28Å; E186-W188 HydrophobicContact CG-CZ2 4.38Å; E186-W188 PolarHBondContact O-N 3.02Å; E186-G204 CarbonylContact O-C 3.46Å; E186-G204 WeakPolarHBondContact O-CA 3.5Å; E186-D205 HydrophobicContact CB-CB 4.41Å; E186-D205 PolarHBondContact O-N 2.86Å
187A98.5Very high97.2Very high0 Ų040.9 Ų40.90%020%0.196CC..  trans-88.984.5171.600000107.8L139 S158 D159 V164 H183 F185 I189 G203L139-A187 WeakPolarHBondContact CD1-O 3.04Å; S158-A187 WeakPolarHBondContact CB-O 3.32Å; S158-A187 PolarHBondContact OG-O 3.45Å; D159-A187 PolarHBondContact O-N 2.98Å; D159-A187 VanDerWaalsContact O-N 3.14Å; V164-A187 HydrophobicContact CG2-CB 4.43Å; H183-A187 HydrophobicContact CB-CB 4.47Å; F185-A187 PolarHBondContact O-N 3.03Å; A187-I189 PolarHBondContact O-N 3.29Å; A187-G203 CarbonylContact C-O 3.52Å
188W98.6Very high97.2Very high55 Ų5539 Ų3921%0.20819%0.185CC..  trans-55.4-34.7-175.3-74.1121.8000114.1L139 S140 E186 G203 D205 W276L139-W188 HydrophobicContact CD1-CE3 3.97Å; L139-W188 HydrophobicContact CD1-CZ3 4.25Å; L139-W188 HydrophobicContact CD2-CE3 4.33Å; L139-W188 HydrophobicContact CD2-CZ3 3.99Å; S140-W188 WeakPolarHBondContact CB-O 3.47Å; E186-W188 HydrophobicContact CB-CD2 4.38Å; E186-W188 HydrophobicContact CB-CZ2 4.28Å; E186-W188 HydrophobicContact CG-CZ2 4.38Å; E186-W188 PolarHBondContact O-N 3.02Å; W188-G203 PolarHBondContact N-O 3.07Å; W188-D205 PolarHBondContact NE1-OD1 2.66Å; W188-W276 AromaticContact CE3-CH2 3.97Å; W188-W276 HydrophobicContact CE3-CH2 3.97Å; W188-W276 HydrophobicContact CH2-CH2 4.41Å; W188-W276 AromaticContact CZ3-CH2 3.87Å; W188-W276 HydrophobicContact CZ3-CH2 3.87Å
189I98.9Very high97.2Very high1 Ų139.6 Ų39.61%0.00519%0.185CC..EExtended strand (participates in β ladder)trans-145.5140.8-172.5-170.763.4000112.5S140 A187 S202 G203 V232 C233 I235S140-I189 WeakPolarHBondContact OG-CA 3.42Å; A187-I189 PolarHBondContact O-N 3.29Å; I189-S202 CarbonylContact O-C 3.54Å; I189-S202 VanDerWaalsContact O-CA 3.24Å; I189-S202 WeakPolarHBondContact O-CA 3.47Å; I189-G203 PolarHBondContact N-O 3.2Å; I189-G203 PolarHBondContact O-N 3.45Å; I189-V232 WeakPolarHBondContact CG2-O 3.03Å; I189-C233 WeakPolarHBondContact CB-O 3.49Å; I189-I235 HydrophobicContact CG1-CB 4.09Å; I189-I235 HydrophobicContact CG1-CG1 4.24Å; I189-I235 HydrophobicContact CG2-CB 4.42Å; I189-I235 HydrophobicContact CG2-CD1 3.71Å; I189-I235 HydrophobicContact CG2-CG1 3.65Å
190T98.8Very high97.3Very high0 Ų035.3 Ų35.30%017%0.165CC..EExtended strand (participates in β ladder)trans-128.7145.5164-172.90000110.2S140 A156 L200 Y201S140-T190 PolarHBondContact OG-N 2.87Å; A156-T190 HydrophobicContact CB-CG2 3.85Å; T190-L200 WeakPolarHBondContact OG1-CD2 3.38Å; T190-Y201 CarbonylContact C-O 3.58Å; T190-Y201 VanDerWaalsContact CA-O 3.29Å; T190-Y201 WeakPolarHBondContact CA-O 3.37Å; T190-Y201 PolarHBondContact OG1-O 2.83Å
191A98.7Very high97.4Very high0 Ų034.9 Ų34.90%016%0.163CC..EExtended strand (participates in β ladder)trans-150140.5178.400000111.8D142 L200 Y201 I235D142-A191 WeakPolarHBondContact OD2-CA 3.37Å; A191-L200 WeakPolarHBondContact O-CD1 3.45Å; A191-Y201 PolarHBondContact N-O 2.84Å; A191-Y201 PolarHBondContact O-N 3.14Å; A191-I235 HydrophobicContact CB-CB 3.99Å; A191-I235 HydrophobicContact CB-CG2 3.74Å
192F98.2Very high97.5Very high0 Ų029.5 Ų29.50%014%0.14CC..EExtended strand (participates in β ladder)trans-72.7150169.7-78.5-80.4000110.9D142 W143 S144 R154 A156 V166 Y194 L200 L214D142-F192 PolarHBondContact OD2-N 2.71Å; W143-F192 VanDerWaalsContact C-CD2 3.5Å; S144-F192 VanDerWaalsContact N-CD2 3.35Å; R154-F192 HydrophobicContact CB-CZ 4.04Å; A156-F192 HydrophobicContact CB-CD2 4.2Å; A156-F192 HydrophobicContact CB-CE2 3.61Å; A156-F192 HydrophobicContact CB-CZ 4.06Å; V166-F192 HydrophobicContact CG1-CZ 4.09Å; F192-Y194 PolarHBondContact O-N 2.82Å; F192-L200 HydrophobicContact CB-CD1 4.42Å; F192-L200 HydrophobicContact CD1-CD1 3.67Å; F192-L200 HydrophobicContact CD2-CD1 3.97Å; F192-L200 HydrophobicContact CE1-CD1 3.84Å; F192-L200 HydrophobicContact CE2-CD1 4.14Å; F192-L200 HydrophobicContact CG-CD1 3.75Å; F192-L200 HydrophobicContact CZ-CD1 4.08Å; F192-L214 HydrophobicContact CE1-CD1 3.88Å
193S97Very high97.5Very high7 Ų729.5 Ų29.55%0.04914%0.14CC..  trans-70.4117.9153-178.60000108.3W195 N196 L199S193-W195 PolarHBondContact O-N 2.74Å; S193-N196 WeakPolarHBondContact CB-O 3.49Å; S193-N196 CarbonylContact O-C 3.59Å; S193-N196 VanDerWaalsContact O-C 3.23Å; S193-N196 PolarHBondContact O-N 2.93Å; S193-L199 PolarHBondContact N-O 3.35Å
194Y95.9Very high97.5Very high11 Ų1129.4 Ų29.44%0.04314%0.14CC..THydrogen-bonded Turntrans-64.6-23179.4-65.4-12.9000112.5R147 F192 H236 S237 P239R147-Y194 WeakPolarHBondContact CD-O 3.36Å; R147-Y194 WeakPolarHBondContact CG-O 3.44Å; F192-Y194 PolarHBondContact O-N 2.82Å; Y194-H236 PolarHBondContact OH-NE2 3.05Å; Y194-S237 WeakPolarHBondContact CD2-O 3.44Å; Y194-S237 WeakPolarHBondContact CE2-O 3.42Å; Y194-S237 PolarHBondContact N-OG 2.9Å; Y194-P239 HydrophobicContact CD2-CB 4.18Å
195W95.9Very high97.6Very high62 Ų6227.4 Ų27.424%0.23513%0.129CC..THydrogen-bonded Turntrans-92.2-19.6-179-62.885.2000113.8S193 N238 P239 H240 L241 E242S193-W195 PolarHBondContact O-N 2.74Å; W195-N238 PolarHBondContact NE1-O 3.04Å; W195-P239 WeakPolarHBondContact CZ2-O 3.29Å; W195-H240 VanDerWaalsContact CZ2-C 3.47Å; W195-H240 WeakPolarHBondContact CZ2-O 3.33Å; W195-L241 PolarHBondContact NE1-O 2.97Å; W195-E242 HydrophobicContact CB-CG 3.78Å; W195-E242 HydrophobicContact CD2-CB 3.65Å; W195-E242 HydrophobicContact CD2-CG 3.75Å; W195-E242 HydrophobicContact CE3-CB 3.73Å; W195-E242 HydrophobicContact CE3-CG 3.84Å; W195-E242 HydrophobicContact CG-CB 4.02Å; W195-E242 HydrophobicContact CG-CG 3.71Å; W195-E242 HydrophobicContact CZ2-CB 4.47Å; W195-E242 HydrophobicContact CZ3-CB 4.16Å
196N94.9Very high97.6Very high58 Ų5822.7 Ų22.731%0.3111%0.109SC..  trans-147.896.8174.4-179.5-0.8000109.6S193 Q198 L199S193-N196 WeakPolarHBondContact CB-O 3.49Å; S193-N196 CarbonylContact O-C 3.59Å; S193-N196 VanDerWaalsContact O-C 3.23Å; S193-N196 PolarHBondContact O-N 2.93Å; N196-Q198 PolarHBondContact O-N 2.83Å; N196-Q198 VanDerWaalsContact OD1-CB 3.31Å; N196-Q198 WeakPolarHBondContact OD1-CB 3.25Å; N196-Q198 PolarHBondContact OD1-N 3Å; N196-Q198 VanDerWaalsContact OD1-N 3.11Å; N196-L199 HydrophobicContact CB-CD1 4.26Å; N196-L199 HydrophobicContact CB-CG 4.37Å; N196-L199 WeakPolarHBondContact O-CB 3.47Å; N196-L199 PolarHBondContact O-N 2.81Å
197T95.1Very high97.6Very high31 Ų3122.2 Ų22.219%0.1911%0.111CC..THydrogen-bonded Turntrans-71.33.4-176.261.50000113.8S144 R154 L199S144-T197 WeakPolarHBondContact O-CG2 3.49Å; R154-T197 PolarHBondContact NH1-O 3.39Å; R154-T197 PolarHBondContact NH2-O 3.13Å; R154-T197 PolarHBondContact NH2-OG1 2.7Å; T197-L199 VanDerWaalsContact C-N 3.31Å
198Q94.9Very high97.6Very high59 Ų5923.6 Ų23.628%0.27612%0.117SC..THydrogen-bonded Turntrans-85-8.7165.2-58.4-57.7-48.300112.4N196 L214 R215N196-Q198 PolarHBondContact O-N 2.83Å; N196-Q198 VanDerWaalsContact OD1-CB 3.31Å; N196-Q198 WeakPolarHBondContact OD1-CB 3.25Å; N196-Q198 PolarHBondContact OD1-N 3Å; N196-Q198 VanDerWaalsContact OD1-N 3.11Å; Q198-L214 WeakPolarHBondContact O-CB 3.46Å; Q198-L214 WeakPolarHBondContact O-CG 3.48Å; Q198-L214 PolarHBondContact O-N 3.18Å; Q198-R215 HydrophobicContact CB-CG 3.95Å; Q198-R215 HydrophobicContact CG-CG 3.96Å
199L96.1Very high97.6Very high48 Ų4821 Ų2125%0.25111%0.107SC..EExtended strand (participates in β ladder)trans-105.6131.5174.7-58.1178.3000110.1S193 N196 T197 W212 D213S193-L199 PolarHBondContact N-O 3.35Å; N196-L199 HydrophobicContact CB-CD1 4.26Å; N196-L199 HydrophobicContact CB-CG 4.37Å; N196-L199 WeakPolarHBondContact O-CB 3.47Å; N196-L199 PolarHBondContact O-N 2.81Å; T197-L199 VanDerWaalsContact C-N 3.31Å; L199-W212 WeakPolarHBondContact CA-O 3.48Å; L199-D213 HydrophobicContact CD2-CB 4.17Å
200L97.8Very high97.6Very high0 Ų022.1 Ų22.10%011%0.112CC..EExtended strand (participates in β ladder)trans-124.3145174.8-164.376.5000109.1A156 V164 V166 W180 T190 A191 F192 G211 W212 L214A156-L200 HydrophobicContact CB-CD1 3.6Å; A156-L200 HydrophobicContact CB-CD2 4.16Å; V164-L200 HydrophobicContact CG1-CD2 3.52Å; V166-L200 HydrophobicContact CG2-CD2 3.92Å; W180-L200 HydrophobicContact CH2-CD2 3.62Å; W180-L200 HydrophobicContact CZ2-CD2 4.02Å; T190-L200 WeakPolarHBondContact OG1-CD2 3.38Å; A191-L200 WeakPolarHBondContact O-CD1 3.45Å; F192-L200 HydrophobicContact CB-CD1 4.42Å; F192-L200 HydrophobicContact CD1-CD1 3.67Å; F192-L200 HydrophobicContact CD2-CD1 3.97Å; F192-L200 HydrophobicContact CE1-CD1 3.84Å; F192-L200 HydrophobicContact CE2-CD1 4.14Å; F192-L200 HydrophobicContact CG-CD1 3.75Å; F192-L200 HydrophobicContact CZ-CD1 4.08Å; L200-G211 CarbonylContact O-C 3.59Å; L200-G211 WeakPolarHBondContact O-CA 3.45Å; L200-W212 HydrophobicContact CB-CB 4.34Å; L200-W212 PolarHBondContact N-O 3.19Å; L200-W212 PolarHBondContact O-N 2.98Å; L200-L214 HydrophobicContact CB-CD1 4.43Å; L200-L214 HydrophobicContact CB-CD2 4.35Å; L200-L214 HydrophobicContact CB-CG 4.43Å
201Y98.6Very high97.6Very high13 Ų1322.1 Ų22.15%0.05111%0.112CC..EExtended strand (participates in β ladder)trans-116.5147.4174.7-53-68.7000109.7T190 A191 K210 F223 L245T190-Y201 CarbonylContact C-O 3.58Å; T190-Y201 VanDerWaalsContact CA-O 3.29Å; T190-Y201 WeakPolarHBondContact CA-O 3.37Å; T190-Y201 PolarHBondContact OG1-O 2.83Å; A191-Y201 PolarHBondContact N-O 2.84Å; A191-Y201 PolarHBondContact O-N 3.14Å; Y201-K210 CarbonylContact C-O 3.23Å; Y201-K210 VanDerWaalsContact CA-O 3.29Å; Y201-K210 WeakPolarHBondContact CA-O 3.3Å; Y201-F223 HydrophobicContact CD1-CE1 4.06Å; Y201-F223 AromaticContact CD1-CZ 3.94Å; Y201-F223 HydrophobicContact CD1-CZ 3.94Å; Y201-F223 AromaticContact CE1-CE1 3.93Å; Y201-F223 HydrophobicContact CE1-CE1 3.93Å; Y201-F223 HydrophobicContact CE1-CZ 4.14Å; Y201-L245 HydrophobicContact CD1-CD2 4.22Å; Y201-L245 HydrophobicContact CD2-CD1 3.82Å; Y201-L245 HydrophobicContact CD2-CD2 4.03Å; Y201-L245 HydrophobicContact CE1-CD2 4.4Å; Y201-L245 HydrophobicContact CE2-CD1 3.91Å; Y201-L245 HydrophobicContact CE2-CD2 4.21Å; Y201-L245 HydrophobicContact CG-CD2 4.03Å
202S98.8Very high97.5Very high0 Ų022.5 Ų22.50%011%0.114CC..EExtended strand (participates in β ladder)trans-139.4146.9173.567.80000112.1H183 I189 L209 K210 W212H183-S202 WeakPolarHBondContact NE2-CB 3.15Å; H183-S202 PolarHBondContact NE2-OG 3.02Å; I189-S202 CarbonylContact O-C 3.54Å; I189-S202 VanDerWaalsContact O-CA 3.24Å; I189-S202 WeakPolarHBondContact O-CA 3.47Å; S202-L209 WeakPolarHBondContact O-CA 3.49Å; S202-K210 PolarHBondContact N-O 3.24Å; S202-K210 PolarHBondContact O-N 2.54Å; S202-W212 PolarHBondContact OG-NE1 3.24Å
203G98.9Very high97.4Very high0 Ų024.5 Ų24.50%012%0.124CC..EExtended strand (participates in β ladder)trans-127.2145.6175.200000109.8A187 W188 I189 V232A187-G203 CarbonylContact C-O 3.52Å; W188-G203 PolarHBondContact N-O 3.07Å; I189-G203 PolarHBondContact N-O 3.2Å; I189-G203 PolarHBondContact O-N 3.45Å; G203-V232 CarbonylContact C-O 3.52Å
204G98.4Very high97.3Very high0 Ų025.7 Ų25.70%013%0.13CC..  trans-149.8174.9-179.600000113.4E186 D206 C207 K208 G231 V232E186-G204 CarbonylContact O-C 3.46Å; E186-G204 WeakPolarHBondContact O-CA 3.5Å; G204-D206 PolarHBondContact O-N 2.93Å; G204-C207 PolarHBondContact O-N 2.84Å; G204-K208 PolarHBondContact N-O 3.08Å; G204-G231 WeakPolarHBondContact O-CA 3.49Å; G204-V232 PolarHBondContact O-N 3.5Å; G204-V232 VanDerWaalsContact O-N 3.12Å
205D98.5Very high97.2Very high63 Ų6333.2 Ų33.234%0.33716%0.158SC..THydrogen-bonded Turntrans-70.5-10.3-178.1-141.552000113.1F185 E186 W188 C207F185-D205 HydrophobicContact CB-CB 3.78Å; E186-D205 HydrophobicContact CB-CB 4.41Å; E186-D205 PolarHBondContact O-N 2.86Å; W188-D205 PolarHBondContact NE1-OD1 2.66Å; D205-C207 PolarHBondContact O-N 2.91Å; D205-C207 VanDerWaalsContact O-N 3.08Å
206D98.4Very high96.8Very high19 Ų1932.9 Ų32.910%0.10217%0.169CC..THydrogen-bonded Turntrans-75.514.5171.674.3-12.6000114.3H183 D184 F185 G204 K208H183-D206 IonicContact CE1-OD1 3.1Å; H183-D206 IonicContact CG-OD1 3.98Å; H183-D206 IonicContact CG-OD2 2.72Å; H183-D206 IonicContact ND1-OD1 3.72Å; H183-D206 PolarHBondContact ND1-OD1 3.4Å; H183-D206 IonicContact ND1-OD2 3.22Å; H183-D206 PolarHBondContact ND1-OD2 2.8Å; D184-D206 HydrophobicContact CB-CB 4.39Å; D184-D206 PolarHBondContact N-OD2 2.71Å; F185-D206 HydrophobicContact CD2-CB 3.76Å; G204-D206 PolarHBondContact O-N 2.93Å; D206-K208 WeakPolarHBondContact O-CG 3.43Å; D206-K208 PolarHBondContact O-N 2.7Å; D206-K208 WeakPolarHBondContact OD1-CB 3.45Å; D206-K208 PolarHBondContact OD1-N 3.22Å; D206-K208 VanDerWaalsContact OD2-CD 3.27Å; D206-K208 WeakPolarHBondContact OD2-CD 3.39Å; D206-K208 WeakPolarHBondContact OD2-CE 3.47Å; D206-K208 IonicContact OD2-NZ 3.71Å; D206-K208 PolarHBondContact OD2-NZ 3.03Å
207C98.4Very high96.1Very high39 Ų3933.8 Ų33.826%0.26418%0.184SC..SBendtrans5818.9-176.5-44.50000114.8G204 D205 S229 M230G204-C207 PolarHBondContact O-N 2.84Å; D205-C207 PolarHBondContact O-N 2.91Å; D205-C207 VanDerWaalsContact O-N 3.08Å; C207-S229 PolarHBondContact SG-O 3.39Å; C207-M230 WeakPolarHBondContact CA-O 3.4Å; C207-M230 WeakPolarHBondContact SG-CA 3.09Å
208K98.6Very high95.4Very high29 Ų2933.5 Ų33.513%0.12618%0.182CC..  trans-104.8138.7-177.1-63.7168-146.1143.80111.2H183 D184 G204 D206 K210 T224 S225 K226H183-K208 PolarHBondContact CE1-O 2.89Å; H183-K208 VanDerWaalsContact CE1-O 3.27Å; D184-K208 IonicContact OD2-NZ 3.12Å; D184-K208 PolarHBondContact OD2-NZ 3.05Å; G204-K208 PolarHBondContact N-O 3.08Å; D206-K208 WeakPolarHBondContact O-CG 3.43Å; D206-K208 PolarHBondContact O-N 2.7Å; D206-K208 WeakPolarHBondContact OD1-CB 3.45Å; D206-K208 PolarHBondContact OD1-N 3.22Å; D206-K208 VanDerWaalsContact OD2-CD 3.27Å; D206-K208 WeakPolarHBondContact OD2-CD 3.39Å; D206-K208 WeakPolarHBondContact OD2-CE 3.47Å; D206-K208 IonicContact OD2-NZ 3.71Å; D206-K208 PolarHBondContact OD2-NZ 3.03Å; K208-K210 HydrophobicContact CB-CG 4.35Å; K208-T224 HydrophobicContact CB-CG2 4.14Å; K208-T224 HydrophobicContact CD-CG2 3.99Å; K208-T224 HydrophobicContact CG-CG2 4Å; K208-S225 WeakPolarHBondContact CA-O 3.31Å; K208-K226 HydrophobicContact CG-CG 4.16Å
209L98.8Very high94.7Very high2 Ų235.9 Ų35.91%0.0121%0.206CC..EExtended strand (participates in β ladder)trans-100.7126.8158.2172.768.1000108.1S202 F223 T224 S225 I235 T247 W257 M262S202-L209 WeakPolarHBondContact O-CA 3.49Å; L209-F223 HydrophobicContact CD2-CE2 4.33Å; L209-F223 HydrophobicContact CG-CE2 4.1Å; L209-F223 HydrophobicContact CG-CZ 4.47Å; L209-T224 CarbonylContact O-C 3.58Å; L209-T224 WeakPolarHBondContact O-CA 3.48Å; L209-S225 PolarHBondContact N-O 2.98Å; L209-S225 PolarHBondContact O-N 3.43Å; L209-I235 HydrophobicContact CD1-CD1 3.53Å; L209-I235 HydrophobicContact CD1-CG1 4.2Å; L209-T247 HydrophobicContact CD1-CG2 4.06Å; L209-T247 HydrophobicContact CD2-CG2 3.88Å; L209-W257 HydrophobicContact CD2-CD2 4.46Å; L209-W257 HydrophobicContact CD2-CZ2 4.02Å; L209-M262 HydrophobicContact CD2-CE 3.5Å
210K98.6Very high94.4Very high23 Ų2337.4 Ų37.410%0.122%0.22CC..EExtended strand (participates in β ladder)trans-123.4149.1179.8-64.9-178.3-179.3176.60110.9A182 Y201 S202 K208 W212 P221 F223 T224A182-K210 VanDerWaalsContact O-CD 3.31Å; A182-K210 WeakPolarHBondContact O-CD 3.45Å; A182-K210 WeakPolarHBondContact O-CE 3.38Å; A182-K210 PolarHBondContact O-NZ 3.41Å; Y201-K210 CarbonylContact C-O 3.23Å; Y201-K210 VanDerWaalsContact CA-O 3.29Å; Y201-K210 WeakPolarHBondContact CA-O 3.3Å; S202-K210 PolarHBondContact N-O 3.24Å; S202-K210 PolarHBondContact O-N 2.54Å; K208-K210 HydrophobicContact CB-CG 4.35Å; K210-W212 HydrophobicContact CB-CZ2 3.79Å; K210-W212 HydrophobicContact CD-CH2 4.06Å; K210-W212 HydrophobicContact CD-CZ2 3.6Å; K210-W212 HydrophobicContact CG-CZ2 4.33Å; K210-P221 HydrophobicContact CB-CB 4.14Å; K210-P221 HydrophobicContact CD-CB 4.36Å; K210-P221 HydrophobicContact CD-CG 4.32Å; K210-P221 HydrophobicContact CG-CB 4.4Å; K210-F223 WeakPolarHBondContact CA-O 2.98Å; K210-T224 HydrophobicContact CG-CG2 4.14Å
211G98Very high94.3Very high1 Ų139.4 Ų39.41%0.0123%0.233CC..EExtended strand (participates in β ladder)trans-119.6147.3169.500000111.3L200 P221 A222 F223L200-G211 CarbonylContact O-C 3.59Å; L200-G211 WeakPolarHBondContact O-CA 3.45Å; G211-P221 CarbonylContact O-C 3.35Å; G211-P221 VanDerWaalsContact O-CA 3.28Å; G211-P221 WeakPolarHBondContact O-CA 3.49Å; G211-P221 WeakPolarHBondContact O-CB 3.43Å; G211-A222 PolarHBondContact O-N 2.84Å; G211-F223 PolarHBondContact N-O 3.49Å
212W97.9Very high94.1Very high8 Ų842.3 Ų42.33%0.0326%0.26CS..EExtended strand (participates in β ladder)trans-132.9132.8-171.8-48.492.5000109.2W180 A182 L199 L200 S202 K210 P218 P221W180-W212 AromaticContact CD1-CE3 3.99Å; W180-W212 AromaticContact CD1-CH2 3.69Å; W180-W212 AromaticContact CD1-CZ3 3.57Å; W180-W212 AromaticContact CE2-CD2 3.89Å; W180-W212 AromaticContact CE2-CE3 3.97Å; W180-W212 HydrophobicContact CZ2-CB 4.14Å; W180-W212 AromaticContact CZ2-CD2 3.87Å; W180-W212 HydrophobicContact CZ2-CD2 3.87Å; W180-W212 HydrophobicContact CZ2-CE3 4.33Å; W180-W212 AromaticContact CZ2-CG 3.75Å; W180-W212 HydrophobicContact CZ2-CG 3.75Å; W180-W212 AromaticContact NE1-CD2 3.39Å; W180-W212 AromaticContact NE1-CE2 3.45Å; W180-W212 AromaticContact NE1-CE3 3.27Å; W180-W212 VanDerWaalsContact NE1-CE3 3.27Å; W180-W212 AromaticContact NE1-CH2 3.35Å; W180-W212 AromaticContact NE1-CZ2 3.46Å; W180-W212 AromaticContact NE1-CZ3 3.25Å; W180-W212 VanDerWaalsContact NE1-CZ3 3.25Å; A182-W212 HydrophobicContact CB-CH2 4.16Å; A182-W212 HydrophobicContact CB-CZ2 3.59Å; L199-W212 WeakPolarHBondContact CA-O 3.48Å; L200-W212 HydrophobicContact CB-CB 4.34Å; L200-W212 PolarHBondContact N-O 3.19Å; L200-W212 PolarHBondContact O-N 2.98Å; S202-W212 PolarHBondContact OG-NE1 3.24Å; K210-W212 HydrophobicContact CB-CZ2 3.79Å; K210-W212 HydrophobicContact CD-CH2 4.06Å; K210-W212 HydrophobicContact CD-CZ2 3.6Å; K210-W212 HydrophobicContact CG-CZ2 4.33Å; W212-P218 HydrophobicContact CE3-CB 4.32Å; W212-P221 HydrophobicContact CD2-CB 4.26Å; W212-P221 HydrophobicContact CE3-CB 3.97Å; W212-P221 HydrophobicContact CH2-CB 3.97Å; W212-P221 HydrophobicContact CH2-CG 4.37Å; W212-P221 HydrophobicContact CZ2-CB 4.23Å; W212-P221 HydrophobicContact CZ3-CB 3.83Å; W212-P221 HydrophobicContact CZ3-CG 4.4Å
213D95.8Very high94Very high42 Ų4244 Ų4423%0.22527%0.268CS..EExtended strand (participates in β ladder)trans-100108.8170.4-172.1-19.6000108.6L199 R215 A216L199-D213 HydrophobicContact CD2-CB 4.17Å; D213-R215 PolarHBondContact O-N 3.29Å; D213-R215 VanDerWaalsContact OD1-CB 3.3Å; D213-R215 WeakPolarHBondContact OD1-CB 3.12Å; D213-R215 WeakPolarHBondContact OD1-CG 3.46Å; D213-R215 IonicContact OD1-CZ 3.51Å; D213-R215 PolarHBondContact OD1-N 3.08Å; D213-R215 IonicContact OD1-NE 3.95Å; D213-R215 PolarHBondContact OD1-NE 3.25Å; D213-R215 IonicContact OD1-NH2 3.32Å; D213-R215 IonicContact OD2-CZ 3.51Å; D213-R215 IonicContact OD2-NE 2.81Å; D213-R215 PolarHBondContact OD2-NE 2.87Å; D213-R215 IonicContact OD2-NH2 3.7Å; D213-R215 PolarHBondContact OD2-NH2 2.85Å; D213-A216 PolarHBondContact O-N 3.46Å; D213-A216 VanDerWaalsContact O-N 3.07Å; D213-A216 VanDerWaalsContact O-O 3.13Å
214L95.3Very high94Very high32 Ų3247 Ų4717%0.16829%0.286CS..THydrogen-bonded Turntrans-69.4-10.9-175.5-59.4178000113.2V166 W180 F192 Q198 L200 A216V166-L214 HydrophobicContact CG2-CD1 4.29Å; V166-L214 HydrophobicContact CG2-CD2 4.1Å; W180-L214 HydrophobicContact CH2-CD2 3.86Å; W180-L214 HydrophobicContact CZ3-CD2 4.31Å; F192-L214 HydrophobicContact CE1-CD1 3.88Å; Q198-L214 WeakPolarHBondContact O-CB 3.46Å; Q198-L214 WeakPolarHBondContact O-CG 3.48Å; Q198-L214 PolarHBondContact O-N 3.18Å; L200-L214 HydrophobicContact CB-CD1 4.43Å; L200-L214 HydrophobicContact CB-CD2 4.35Å; L200-L214 HydrophobicContact CB-CG 4.43Å; L214-A216 VanDerWaalsContact C-N 3.29Å
215R93.2Very high94Very high169 Ų16947.5 Ų47.564%0.63829%0.29SS*.THydrogen-bonded Turntrans-75.4-23.7172.3-58.5170.7-65.51742.3111.7Q198 D213Q198-R215 HydrophobicContact CB-CG 3.95Å; Q198-R215 HydrophobicContact CG-CG 3.96Å; D213-R215 PolarHBondContact O-N 3.29Å; D213-R215 VanDerWaalsContact OD1-CB 3.3Å; D213-R215 WeakPolarHBondContact OD1-CB 3.12Å; D213-R215 WeakPolarHBondContact OD1-CG 3.46Å; D213-R215 IonicContact OD1-CZ 3.51Å; D213-R215 PolarHBondContact OD1-N 3.08Å; D213-R215 IonicContact OD1-NE 3.95Å; D213-R215 PolarHBondContact OD1-NE 3.25Å; D213-R215 IonicContact OD1-NH2 3.32Å; D213-R215 IonicContact OD2-CZ 3.51Å; D213-R215 IonicContact OD2-NE 2.81Å; D213-R215 PolarHBondContact OD2-NE 2.87Å; D213-R215 IonicContact OD2-NH2 3.7Å; D213-R215 PolarHBondContact OD2-NH2 2.85Å
216A87.6Confident93.9Very high55 Ų5552 Ų5246%0.45531%0.306SS..SBendtrans-96.2156.2171.200000109.5D213 L214 P218D213-A216 PolarHBondContact O-N 3.46Å; D213-A216 VanDerWaalsContact O-N 3.07Å; D213-A216 VanDerWaalsContact O-O 3.13Å; L214-A216 VanDerWaalsContact C-N 3.29Å; A216-P218 WeakPolarHBondContact O-CD 3.3Å
217A79.9Confident93.9Very high76 Ų7655.9 Ų55.963%0.62832%0.319SS*.  trans-58.4126.8167.700000108.2S219A217-S219 PolarHBondContact O-N 3.35Å; A217-S219 PolarHBondContact O-OG 2.74Å
218P80.1Confident93.9Very high25 Ų2554.3 Ų54.316%0.16231%0.308CS..THydrogen-bonded Turntrans-76.140.5-175.132.2-36.3000112.3W180 W212 A216 S220W180-P218 HydrophobicContact CB-CG 4.24Å; W180-P218 HydrophobicContact CD2-CB 3.53Å; W180-P218 HydrophobicContact CD2-CG 3.64Å; W180-P218 HydrophobicContact CE3-CB 3.75Å; W180-P218 HydrophobicContact CE3-CG 3.42Å; W180-P218 VanDerWaalsContact CE3-CG 3.42Å; W180-P218 HydrophobicContact CG-CB 3.87Å; W180-P218 HydrophobicContact CG-CG 4Å; W180-P218 HydrophobicContact CH2-CB 4.38Å; W180-P218 HydrophobicContact CZ2-CB 4.19Å; W180-P218 HydrophobicContact CZ3-CB 4.18Å; W180-P218 HydrophobicContact CZ3-CG 3.98Å; W212-P218 HydrophobicContact CE3-CB 4.32Å; A216-P218 WeakPolarHBondContact O-CD 3.3Å; P218-S220 VanDerWaalsContact C-N 3.29Å
219S80.3Confident93.9Very high109 Ų10957.3 Ų57.376%0.76233%0.333SS*.THydrogen-bonded Turntrans-75.1-19.8175.655.70000112.8A217A217-S219 PolarHBondContact O-N 3.35Å; A217-S219 PolarHBondContact O-OG 2.74Å
220S90Very high93.8Very high80 Ų8061.7 Ų61.756%0.55935%0.354SS*.SBendtrans-144.8138.5176.857.50000110.7P218P218-S220 VanDerWaalsContact C-N 3.29Å
221P96.1Very high93.8Very high42 Ų4260.8 Ų60.827%0.27335%0.351SS..  trans-71.3145.2177.831.9-36000110.9K210 G211 W212 F223 T224K210-P221 HydrophobicContact CB-CB 4.14Å; K210-P221 HydrophobicContact CD-CB 4.36Å; K210-P221 HydrophobicContact CD-CG 4.32Å; K210-P221 HydrophobicContact CG-CB 4.4Å; G211-P221 CarbonylContact O-C 3.35Å; G211-P221 VanDerWaalsContact O-CA 3.28Å; G211-P221 WeakPolarHBondContact O-CA 3.49Å; G211-P221 WeakPolarHBondContact O-CB 3.43Å; W212-P221 HydrophobicContact CD2-CB 4.26Å; W212-P221 HydrophobicContact CE3-CB 3.97Å; W212-P221 HydrophobicContact CH2-CB 3.97Å; W212-P221 HydrophobicContact CH2-CG 4.37Å; W212-P221 HydrophobicContact CZ2-CB 4.23Å; W212-P221 HydrophobicContact CZ3-CB 3.83Å; W212-P221 HydrophobicContact CZ3-CG 4.4Å; P221-F223 WeakPolarHBondContact CB-O 3.34Å; P221-F223 PolarHBondContact O-N 2.9Å; P221-T224 WeakPolarHBondContact CG-OG1 3.42Å
222A95.1Very high93.9Very high75 Ų7560.7 Ų60.762%0.6235%0.351SS*.SBendtrans-63.9-30.817300000111.9G211G211-A222 PolarHBondContact O-N 2.84Å
223F96.6Very high93.9Very high36 Ų3660.7 Ų60.716%0.15835%0.351CS..EExtended strand (participates in β ladder)trans-150.8160.3167.673-91.6000111.1Y201 L209 K210 G211 P221 M262Y201-F223 HydrophobicContact CD1-CE1 4.06Å; Y201-F223 AromaticContact CD1-CZ 3.94Å; Y201-F223 HydrophobicContact CD1-CZ 3.94Å; Y201-F223 AromaticContact CE1-CE1 3.93Å; Y201-F223 HydrophobicContact CE1-CE1 3.93Å; Y201-F223 HydrophobicContact CE1-CZ 4.14Å; L209-F223 HydrophobicContact CD2-CE2 4.33Å; L209-F223 HydrophobicContact CG-CE2 4.1Å; L209-F223 HydrophobicContact CG-CZ 4.47Å; K210-F223 WeakPolarHBondContact CA-O 2.98Å; G211-F223 PolarHBondContact N-O 3.49Å; P221-F223 WeakPolarHBondContact CB-O 3.34Å; P221-F223 PolarHBondContact O-N 2.9Å; F223-M262 HydrophobicContact CD1-CB 4.16Å; F223-M262 HydrophobicContact CD1-CG 3.98Å; F223-M262 HydrophobicContact CD2-CB 3.67Å; F223-M262 HydrophobicContact CD2-CG 4.2Å; F223-M262 HydrophobicContact CE1-CB 4.18Å; F223-M262 HydrophobicContact CE1-CG 3.63Å; F223-M262 HydrophobicContact CE2-CB 3.73Å; F223-M262 HydrophobicContact CE2-CE 3.79Å; F223-M262 HydrophobicContact CE2-CG 3.91Å; F223-M262 HydrophobicContact CG-CB 3.92Å; F223-M262 HydrophobicContact CG-CG 4.26Å; F223-M262 HydrophobicContact CZ-CB 4Å; F223-M262 HydrophobicContact CZ-CE 3.62Å; F223-M262 HydrophobicContact CZ-CG 3.63Å; F223-M262 HydrophobicContact CZ-SD 4.3Å
224T97.8Very high94.1Very high63 Ų6358.7 Ų58.739%0.38734%0.341SS..EExtended strand (participates in β ladder)trans-134.6127.5167.6-630000108.6K208 L209 K210 P221K208-T224 HydrophobicContact CB-CG2 4.14Å; K208-T224 HydrophobicContact CD-CG2 3.99Å; K208-T224 HydrophobicContact CG-CG2 4Å; L209-T224 CarbonylContact O-C 3.58Å; L209-T224 WeakPolarHBondContact O-CA 3.48Å; K210-T224 HydrophobicContact CG-CG2 4.14Å; P221-T224 WeakPolarHBondContact CG-OG1 3.42Å
225S98.3Very high94.2Very high10 Ų1057.3 Ų57.37%0.0733%0.334CS..EExtended strand (participates in β ladder)trans-112.9138.5175.5175.30000109.7K208 L209 R227 W257K208-S225 WeakPolarHBondContact CA-O 3.31Å; L209-S225 PolarHBondContact N-O 2.98Å; L209-S225 PolarHBondContact O-N 3.43Å; S225-R227 WeakPolarHBondContact OG-CG 3.27Å; S225-R227 PolarHBondContact OG-N 2.87Å; S225-W257 VanDerWaalsContact OG-CH2 3.31Å; S225-W257 WeakPolarHBondContact OG-CH2 3.35Å
226K97.5Very high94.5Very high157 Ų15749.9 Ų49.968%0.68331%0.306SS*.  trans-120.433.2175.7-62.9-176.5178.6-174.70110.8K208 H228K208-K226 HydrophobicContact CG-CG 4.16Å; K226-H228 CarbonylContact C-O 3.52Å
227R97.9Very high95Very high101 Ų10147.4 Ų47.438%0.38129%0.286SS..  trans-75-30.1-179.3-73.2-57.9-54.3-126.1-7112.8S225 L255 W257 Q264S225-R227 WeakPolarHBondContact OG-CG 3.27Å; S225-R227 PolarHBondContact OG-N 2.87Å; R227-L255 HydrophobicContact CB-CD1 4.02Å; R227-W257 HydrophobicContact CB-CH2 3.69Å; R227-W257 HydrophobicContact CB-CZ2 4.22Å; R227-W257 HydrophobicContact CG-CH2 3.67Å; R227-W257 HydrophobicContact CG-CZ3 4.36Å; R227-Q264 VanDerWaalsContact NH1-CD 3.26Å
228H98.3Very high95.9Very high5 Ų543.8 Ų43.82%0.02326%0.256CS..SBendtrans-74.7143.1165.5-76.7-62.5000109.8K226 V232 T247 S249 D251K226-H228 CarbonylContact C-O 3.52Å; H228-V232 HydrophobicContact CB-CG2 3.84Å; H228-T247 PolarHBondContact NE2-OG1 3.19Å; H228-S249 VanDerWaalsContact CE1-CB 3.42Å; H228-S249 WeakPolarHBondContact CE1-CB 3.2Å; H228-S249 WeakPolarHBondContact ND1-CB 3.27Å; H228-D251 WeakPolarHBondContact CA-OD2 3.36Å; H228-D251 WeakPolarHBondContact CB-OD2 3.01Å; H228-D251 IonicContact CE1-OD1 3.53Å; H228-D251 IonicContact CG-OD2 3.58Å; H228-D251 IonicContact ND1-OD1 3.38Å; H228-D251 PolarHBondContact ND1-OD1 2.6Å; H228-D251 IonicContact ND1-OD2 3.23Å; H228-D251 PolarHBondContact ND1-OD2 2.86Å
229S98.3Very high96.6Very high92 Ų9243.9 Ų43.964%0.64326%0.256SS*.SBendtrans-98.9-9.5179.752.60000113.2C207 D251C207-S229 PolarHBondContact SG-O 3.39Å; S229-D251 PolarHBondContact N-OD2 2.8Å; S229-D251 VanDerWaalsContact OG-CB 3.3Å; S229-D251 WeakPolarHBondContact OG-CB 3.45Å
230M98.6Very high97.4Very high95 Ų9541.6 Ų41.647%0.46823%0.233SC..SBendtrans-134.1-177175.4-60.7-176.771.400110.3C207 V232 S249 D251C207-M230 WeakPolarHBondContact CA-O 3.4Å; C207-M230 WeakPolarHBondContact SG-CA 3.09Å; M230-V232 PolarHBondContact O-N 2.63Å; M230-S249 PolarHBondContact O-OG 2.87Å; M230-D251 HydrophobicContact CB-CB 4.04Å; M230-D251 HydrophobicContact CG-CB 4.06Å; M230-D251 HydrophobicContact SD-CB 4.44Å
231G98.5Very high97.7Very high3 Ų339.7 Ų39.73%0.03122%0.217CC..  trans-54.6131.5-177.500000113.4G204 C233 S249 Y250G204-G231 WeakPolarHBondContact O-CA 3.49Å; G231-C233 PolarHBondContact O-N 2.9Å; G231-C233 PolarHBondContact O-SG 2.74Å; G231-C233 VanDerWaalsContact O-SG 3.35Å; G231-S249 CarbonylContact O-C 3.58Å; G231-S249 WeakPolarHBondContact O-CA 3.29Å; G231-S249 WeakPolarHBondContact O-CB 3.2Å; G231-S249 PolarHBondContact O-OG 2.93Å; G231-S249 VanDerWaalsContact O-OG 3.07Å; G231-Y250 PolarHBondContact O-N 3.14Å
232V98.9Very high97.7Very high0 Ų042.4 Ų42.40%023%0.226CC..EExtended strand (participates in β ladder)trans-85.9105.7177.4-177.50000108.6I189 G203 G204 H228 M230 I235I189-V232 WeakPolarHBondContact CG2-O 3.03Å; G203-V232 CarbonylContact C-O 3.52Å; G204-V232 PolarHBondContact O-N 3.5Å; G204-V232 VanDerWaalsContact O-N 3.12Å; H228-V232 HydrophobicContact CB-CG2 3.84Å; M230-V232 PolarHBondContact O-N 2.63Å; V232-I235 HydrophobicContact CG1-CG1 4.33Å
233C98.5Very high97.8Very high7 Ų741.6 Ų41.65%0.04721%0.209CC..EExtended strand (participates in β ladder)trans-97.5-21.1-169.8-52.70000113.8I189 G231 G248 Y250 W276I189-C233 WeakPolarHBondContact CB-O 3.49Å; G231-C233 PolarHBondContact O-N 2.9Å; G231-C233 PolarHBondContact O-SG 2.74Å; G231-C233 VanDerWaalsContact O-SG 3.35Å; C233-G248 PolarHBondContact N-O 3.41Å; C233-Y250 WeakPolarHBondContact SG-CD2 3.44Å; C233-Y250 WeakPolarHBondContact SG-CE2 3.45Å; C233-W276 HydrophobicContact CB-CE3 4.1Å; C233-W276 HydrophobicContact CB-CZ3 4.41Å
234S98.7Very high97.8Very high1 Ų140.8 Ų40.81%0.00721%0.206CC..EExtended strand (participates in β ladder)trans-139.8138-174.1-174.30000111.8T247 G248 L278S234-T247 CarbonylContact O-C 3.52Å; S234-T247 VanDerWaalsContact O-CA 3.23Å; S234-T247 WeakPolarHBondContact O-CA 3.49Å; S234-G248 PolarHBondContact N-O 3.4Å; S234-G248 VanDerWaalsContact N-O 3.13Å; S234-G248 PolarHBondContact O-N 2.9Å; S234-L278 VanDerWaalsContact OG-CB 3.29Å; S234-L278 WeakPolarHBondContact OG-CB 3.47Å; S234-L278 PolarHBondContact OG-N 3.42Å
235I98.9Very high97.8Very high3 Ų337.9 Ų37.92%0.01519%0.188CC..EExtended strand (participates in β ladder)trans-140128.3174.5-59.5174.9000106.9I189 A191 L209 V232 L245 A246 T247I189-I235 HydrophobicContact CG1-CB 4.09Å; I189-I235 HydrophobicContact CG1-CG1 4.24Å; I189-I235 HydrophobicContact CG2-CB 4.42Å; I189-I235 HydrophobicContact CG2-CD1 3.71Å; I189-I235 HydrophobicContact CG2-CG1 3.65Å; A191-I235 HydrophobicContact CB-CB 3.99Å; A191-I235 HydrophobicContact CB-CG2 3.74Å; L209-I235 HydrophobicContact CD1-CD1 3.53Å; L209-I235 HydrophobicContact CD1-CG1 4.2Å; V232-I235 HydrophobicContact CG1-CG1 4.33Å; I235-L245 HydrophobicContact CG2-CD1 3.49Å; I235-L245 VanDerWaalsContact CG2-CD1 3.49Å; I235-L245 HydrophobicContact CG2-CD2 4.01Å; I235-L245 HydrophobicContact CG2-CG 3.95Å; I235-A246 WeakPolarHBondContact CA-O 3.44Å; I235-T247 HydrophobicContact CG1-CG2 4.07Å; I235-T247 HydrophobicContact CG2-CG2 4.46Å
236H98.8Very high97.9Very high13 Ų1337.4 Ų37.46%0.0619%0.185CC..EExtended strand (participates in β ladder)trans-139.1117175.3-158-101.2000111.1Y194 A246 L278 W280Y194-H236 PolarHBondContact OH-NE2 3.05Å; H236-A246 PolarHBondContact N-O 2.8Å; H236-A246 PolarHBondContact O-N 3.17Å; H236-L278 HydrophobicContact CB-CB 4.29Å; H236-L278 WeakPolarHBondContact CB-O 3.32Å; H236-W280 PolarHBondContact CE1-N 3.34Å; H236-W280 AromaticContact ND1-CD1 3.13Å; H236-W280 AromaticContact ND1-CG 3.7Å; H236-W280 PolarHBondContact ND1-N 2.78Å; H236-W280 PolarHBondContact O-NE1 3.25Å; H236-W280 VanDerWaalsContact O-NE1 3.07Å
237S98.4Very high97.9Very high3 Ų329.9 Ų29.92%0.02115%0.152CC..EExtended strand (participates in β ladder)trans-70134.3174.9-177.40000109.3Y194 P239Y194-S237 WeakPolarHBondContact CD2-O 3.44Å; Y194-S237 WeakPolarHBondContact CE2-O 3.42Å; Y194-S237 PolarHBondContact N-OG 2.9Å; S237-P239 WeakPolarHBondContact O-CD 3.37Å
238N98.1Very high98Very high0 Ų025.1 Ų25.10%013%0.134CC..  trans-69.4122.7176.3-167.7-55.4000109.3W195 H240 L241 I244 W280 Q285W195-N238 PolarHBondContact NE1-O 3.04Å; N238-H240 VanDerWaalsContact C-N 3.26Å; N238-H240 PolarHBondContact O-N 3.47Å; N238-H240 WeakPolarHBondContact OD1-CA 3.11Å; N238-H240 WeakPolarHBondContact OD1-CB 3.45Å; N238-H240 PolarHBondContact OD1-N 3.28Å; N238-L241 HydrophobicContact CB-CB 4.49Å; N238-L241 PolarHBondContact OD1-N 2.85Å; N238-I244 HydrophobicContact CB-CB 3.74Å; N238-I244 HydrophobicContact CB-CG2 3.86Å; N238-I244 WeakPolarHBondContact CB-O 3.47Å; N238-I244 PolarHBondContact N-O 3.14Å; N238-W280 HydrophobicContact CB-CD2 4.29Å; N238-W280 HydrophobicContact CB-CG 4.31Å; N238-W280 HydrophobicContact CB-CZ2 4.45Å; N238-Q285 PolarHBondContact ND2-O 2.84Å
239P96.1Very high98Very high26 Ų2624.9 Ų24.917%0.16913%0.133CC..SBendtrans-78-11.4-178.530.3-33.4000113.3Y194 W195 S237 W280Y194-P239 HydrophobicContact CD2-CB 4.18Å; W195-P239 WeakPolarHBondContact CZ2-O 3.29Å; S237-P239 WeakPolarHBondContact O-CD 3.37Å; P239-W280 HydrophobicContact CG-CB 4.38Å
240H96.4Very high98Very high61 Ų6123.3 Ų23.328%0.28211%0.114SC..SBendtrans-107.7-33-174.7-55.2-65.6000113.4W195 N238 H281 P282 Q285W195-H240 VanDerWaalsContact CZ2-C 3.47Å; W195-H240 WeakPolarHBondContact CZ2-O 3.33Å; N238-H240 VanDerWaalsContact C-N 3.26Å; N238-H240 PolarHBondContact O-N 3.47Å; N238-H240 WeakPolarHBondContact OD1-CA 3.11Å; N238-H240 WeakPolarHBondContact OD1-CB 3.45Å; N238-H240 PolarHBondContact OD1-N 3.28Å; H240-H281 PolarHBondContact NE2-O 2.87Å; H240-P282 PolarHBondContact CE1-O 3.09Å; H240-P282 PolarHBondContact NE2-O 2.8Å; H240-Q285 HydrophobicContact CB-CB 3.47Å; H240-Q285 VanDerWaalsContact CB-CB 3.47Å
241L96.8Very high98Very high40 Ų4019.6 Ų19.621%0.20910%0.096CC..SBendtrans-115117.2-178.6-60.6174.3000110.3W195 N238 I244 Q285 Y286 L306W195-L241 PolarHBondContact NE1-O 2.97Å; N238-L241 HydrophobicContact CB-CB 4.49Å; N238-L241 PolarHBondContact OD1-N 2.85Å; L241-I244 HydrophobicContact CB-CB 4.13Å; L241-I244 HydrophobicContact CB-CG1 3.69Å; L241-I244 HydrophobicContact CD1-CG1 4.44Å; L241-I244 PolarHBondContact O-N 3.41Å; L241-Q285 HydrophobicContact CD1-CB 4.22Å; L241-Q285 HydrophobicContact CD1-CG 4.31Å; L241-Q285 HydrophobicContact CG-CB 4.1Å; L241-Q285 HydrophobicContact CG-CG 4.47Å; L241-Y286 HydrophobicContact CD1-CD1 4.18Å; L241-Y286 HydrophobicContact CD1-CE1 3.62Å; L241-L306 HydrophobicContact CD1-CD1 4.12Å
242E96.2Very high98Very high99 Ų9923.4 Ų23.446%0.46311%0.112SC..THydrogen-bonded Turntrans-58.4146.3174.9-167.7177.3-178.500111.1W195 I244W195-E242 HydrophobicContact CB-CG 3.78Å; W195-E242 HydrophobicContact CD2-CB 3.65Å; W195-E242 HydrophobicContact CD2-CG 3.75Å; W195-E242 HydrophobicContact CE3-CB 3.73Å; W195-E242 HydrophobicContact CE3-CG 3.84Å; W195-E242 HydrophobicContact CG-CB 4.02Å; W195-E242 HydrophobicContact CG-CG 3.71Å; W195-E242 HydrophobicContact CZ2-CB 4.47Å; W195-E242 HydrophobicContact CZ3-CB 4.16Å; E242-I244 PolarHBondContact O-N 3.27Å
243H95.8Very high98Very high59 Ų5925.1 Ų25.127%0.27312%0.12SC..THydrogen-bonded Turntrans66-5.3-179.3-44-57.9000115.5D258 G259 R260H243-D258 WeakPolarHBondContact CB-OD1 3.48Å; H243-D258 CarbonylContact O-C 3.58Å; H243-D258 WeakPolarHBondContact O-CA 3.44Å; H243-G259 PolarHBondContact O-N 2.71Å; H243-R260 HydrophobicContact CB-CG 4.2Å; H243-R260 VanDerWaalsContact CD2-CD 3.48Å; H243-R260 WeakPolarHBondContact CD2-CD 3.41Å
244I97.8Very high98Very high18 Ų1824.9 Ų24.99%0.09212%0.119CC..EExtended strand (participates in β ladder)trans-85.3128.5-180-58-50.8000111.2N238 L241 E242 W257 L266 W280 L306N238-I244 HydrophobicContact CB-CB 3.74Å; N238-I244 HydrophobicContact CB-CG2 3.86Å; N238-I244 WeakPolarHBondContact CB-O 3.47Å; N238-I244 PolarHBondContact N-O 3.14Å; L241-I244 HydrophobicContact CB-CB 4.13Å; L241-I244 HydrophobicContact CB-CG1 3.69Å; L241-I244 HydrophobicContact CD1-CG1 4.44Å; L241-I244 PolarHBondContact O-N 3.41Å; E242-I244 PolarHBondContact O-N 3.27Å; I244-W257 WeakPolarHBondContact CA-O 3.43Å; I244-L266 HydrophobicContact CD1-CD1 3.72Å; I244-W280 HydrophobicContact CG2-CZ2 3.99Å; I244-L306 HydrophobicContact CB-CD2 4.47Å; I244-L306 HydrophobicContact CD1-CD2 3.88Å; I244-L306 HydrophobicContact CG1-CD2 4.13Å; I244-L306 HydrophobicContact CG2-CD1 4.16Å; I244-L306 HydrophobicContact CG2-CD2 3.5Å; I244-L306 HydrophobicContact CG2-CG 4.5Å
245L97.9Very high98Very high2 Ų224.9 Ų24.91%0.0112%0.119CC..EExtended strand (participates in β ladder)trans-127.7139.1176.6-169.772.3000109.6Y201 I235 T247 L256 W257 M262Y201-L245 HydrophobicContact CD1-CD2 4.22Å; Y201-L245 HydrophobicContact CD2-CD1 3.82Å; Y201-L245 HydrophobicContact CD2-CD2 4.03Å; Y201-L245 HydrophobicContact CE1-CD2 4.4Å; Y201-L245 HydrophobicContact CE2-CD1 3.91Å; Y201-L245 HydrophobicContact CE2-CD2 4.21Å; Y201-L245 HydrophobicContact CG-CD2 4.03Å; I235-L245 HydrophobicContact CG2-CD1 3.49Å; I235-L245 VanDerWaalsContact CG2-CD1 3.49Å; I235-L245 HydrophobicContact CG2-CD2 4.01Å; I235-L245 HydrophobicContact CG2-CG 3.95Å; L245-T247 HydrophobicContact CD2-CG2 4.12Å; L245-T247 HydrophobicContact CG-CG2 4.36Å; L245-L256 CarbonylContact O-C 3.55Å; L245-L256 WeakPolarHBondContact O-CA 3.35Å; L245-W257 HydrophobicContact CB-CB 4.21Å; L245-W257 PolarHBondContact N-O 2.81Å; L245-W257 VanDerWaalsContact N-O 3.14Å; L245-W257 PolarHBondContact O-N 2.76Å; L245-M262 HydrophobicContact CD2-CE 4.14Å
246A98.8Very high98Very high0 Ų024.8 Ų24.80%012%0.118CC..EExtended strand (participates in β ladder)trans-108.3138.8166.800000109.7I235 H236 L255 L256 L278 W280 L288I235-A246 WeakPolarHBondContact CA-O 3.44Å; H236-A246 PolarHBondContact N-O 2.8Å; H236-A246 PolarHBondContact O-N 3.17Å; A246-L255 WeakPolarHBondContact CA-O 3.21Å; A246-L256 HydrophobicContact CB-CD2 3.71Å; A246-L278 HydrophobicContact CB-CD1 4.11Å; A246-W280 HydrophobicContact CB-CZ2 3.75Å; A246-L288 HydrophobicContact CB-CD1 4.32Å; A246-L288 HydrophobicContact CB-CD2 3.86Å
247T98.9Very high97.9Very high0 Ų024.2 Ų24.20%012%0.116CC..EExtended strand (participates in β ladder)trans-126.9146.3171.965.20000111.3L209 H228 S234 I235 L245 V254 L255 W257L209-T247 HydrophobicContact CD1-CG2 4.06Å; L209-T247 HydrophobicContact CD2-CG2 3.88Å; H228-T247 PolarHBondContact NE2-OG1 3.19Å; S234-T247 CarbonylContact O-C 3.52Å; S234-T247 VanDerWaalsContact O-CA 3.23Å; S234-T247 WeakPolarHBondContact O-CA 3.49Å; I235-T247 HydrophobicContact CG1-CG2 4.07Å; I235-T247 HydrophobicContact CG2-CG2 4.46Å; L245-T247 HydrophobicContact CD2-CG2 4.12Å; L245-T247 HydrophobicContact CG-CG2 4.36Å; T247-V254 WeakPolarHBondContact O-CA 3.23Å; T247-L255 PolarHBondContact N-O 3.04Å; T247-L255 PolarHBondContact O-N 3.26Å; T247-W257 PolarHBondContact OG1-NE1 2.98Å
248G98.8Very high97.8Very high0 Ų025.1 Ų25.10%012%0.12CC..EExtended strand (participates in β ladder)trans-128.4146.9177.400000110.3C233 S234C233-G248 PolarHBondContact N-O 3.41Å; S234-G248 PolarHBondContact N-O 3.4Å; S234-G248 VanDerWaalsContact N-O 3.13Å; S234-G248 PolarHBondContact O-N 2.9Å
249S98.8Very high97.6Very high0 Ų026.3 Ų26.30%013%0.133CC..EExtended strand (participates in β ladder)trans-142160.4-173.7164.90000111.6H228 M230 G231 D251 E252 Q253 V275H228-S249 VanDerWaalsContact CE1-CB 3.42Å; H228-S249 WeakPolarHBondContact CE1-CB 3.2Å; H228-S249 WeakPolarHBondContact ND1-CB 3.27Å; M230-S249 PolarHBondContact O-OG 2.87Å; G231-S249 CarbonylContact O-C 3.58Å; G231-S249 WeakPolarHBondContact O-CA 3.29Å; G231-S249 WeakPolarHBondContact O-CB 3.2Å; G231-S249 PolarHBondContact O-OG 2.93Å; G231-S249 VanDerWaalsContact O-OG 3.07Å; S249-D251 WeakPolarHBondContact CB-OD1 3.25Å; S249-D251 PolarHBondContact O-N 2.86Å; S249-D251 VanDerWaalsContact O-N 3.16Å; S249-D251 PolarHBondContact OG-N 3.24Å; S249-D251 VanDerWaalsContact OG-N 3.11Å; S249-D251 PolarHBondContact OG-OD1 3.26Å; S249-D251 PolarHBondContact OG-OD2 2.86Å; S249-E252 PolarHBondContact O-N 2.87Å; S249-Q253 PolarHBondContact N-O 3.13Å; S249-V275 PolarHBondContact O-N 3.41Å
250Y98.3Very high97.5Very high60 Ų6033.7 Ų33.724%0.23516%0.157CC..THydrogen-bonded Turntrans-57.5-18.6168.2-86.4-63.9000113.6G231 C233 E252 W276 M293G231-Y250 PolarHBondContact O-N 3.14Å; C233-Y250 WeakPolarHBondContact SG-CD2 3.44Å; C233-Y250 WeakPolarHBondContact SG-CE2 3.45Å; Y250-E252 PolarHBondContact O-N 2.77Å; Y250-E252 VanDerWaalsContact O-N 3.08Å; Y250-W276 HydrophobicContact CE2-CZ3 4.11Å; Y250-W276 AromaticContact CZ-CZ3 3.7Å; Y250-W276 WeakPolarHBondContact OH-CZ3 3.36Å; Y250-M293 HydrophobicContact CD1-SD 4.15Å; Y250-M293 HydrophobicContact CE1-CE 3.9Å; Y250-M293 HydrophobicContact CE1-SD 3.4Å; Y250-M293 WeakPolarHBondContact CE1-SD 3.45Å
251D98.4Very high97.4Very high17 Ų1735 Ų359%0.09117%0.166CC..THydrogen-bonded Turntrans-74.410.8174.86426.3000114.4H228 S229 M230 S249 Q253H228-D251 WeakPolarHBondContact CA-OD2 3.36Å; H228-D251 WeakPolarHBondContact CB-OD2 3.01Å; H228-D251 IonicContact CE1-OD1 3.53Å; H228-D251 IonicContact CG-OD2 3.58Å; H228-D251 IonicContact ND1-OD1 3.38Å; H228-D251 PolarHBondContact ND1-OD1 2.6Å; H228-D251 IonicContact ND1-OD2 3.23Å; H228-D251 PolarHBondContact ND1-OD2 2.86Å; S229-D251 PolarHBondContact N-OD2 2.8Å; S229-D251 VanDerWaalsContact OG-CB 3.3Å; S229-D251 WeakPolarHBondContact OG-CB 3.45Å; M230-D251 HydrophobicContact CB-CB 4.04Å; M230-D251 HydrophobicContact CG-CB 4.06Å; M230-D251 HydrophobicContact SD-CB 4.44Å; S249-D251 WeakPolarHBondContact CB-OD1 3.25Å; S249-D251 PolarHBondContact O-N 2.86Å; S249-D251 VanDerWaalsContact O-N 3.16Å; S249-D251 PolarHBondContact OG-N 3.24Å; S249-D251 VanDerWaalsContact OG-N 3.11Å; S249-D251 PolarHBondContact OG-OD1 3.26Å; S249-D251 PolarHBondContact OG-OD2 2.86Å; D251-Q253 PolarHBondContact O-N 2.86Å; D251-Q253 VanDerWaalsContact O-N 3.15Å; D251-Q253 PolarHBondContact O-NE2 3.12Å; D251-Q253 WeakPolarHBondContact OD1-CB 3.26Å; D251-Q253 WeakPolarHBondContact OD1-CG 3.09Å; D251-Q253 PolarHBondContact OD1-N 2.95Å
252E98.4Very high97.3Very high82 Ų8233.6 Ų33.638%0.38316%0.159SC..SBendtrans64.315.4177.4-41.6-176.9171.300114.2S249 Y250 V271 G272 G273S249-E252 PolarHBondContact O-N 2.87Å; Y250-E252 PolarHBondContact O-N 2.77Å; Y250-E252 VanDerWaalsContact O-N 3.08Å; E252-V271 WeakPolarHBondContact O-CG2 3.44Å; E252-V271 PolarHBondContact O-N 3.46Å; E252-G272 WeakPolarHBondContact OE2-CA 3.37Å; E252-G273 WeakPolarHBondContact CA-O 3.31Å
253Q98.6Very high97.1Very high36 Ų3635.2 Ų35.217%0.16817%0.166CC..EExtended strand (participates in β ladder)trans-102.1137.2177.9-52.7-57.3-61.400111.9S249 D251 L255 S269S249-Q253 PolarHBondContact N-O 3.13Å; D251-Q253 PolarHBondContact O-N 2.86Å; D251-Q253 VanDerWaalsContact O-N 3.15Å; D251-Q253 PolarHBondContact O-NE2 3.12Å; D251-Q253 WeakPolarHBondContact OD1-CB 3.26Å; D251-Q253 WeakPolarHBondContact OD1-CG 3.09Å; D251-Q253 PolarHBondContact OD1-N 2.95Å; Q253-L255 HydrophobicContact CB-CD2 4.33Å; Q253-S269 WeakPolarHBondContact CA-O 3.38Å
254V98.8Very high97Very high2 Ų237.4 Ų37.41%0.01218%0.177CC..EExtended strand (participates in β ladder)trans-96.9123.8157-179.30000108.3T247 L256 Q268 S269 V271 V275 L278 L288T247-V254 WeakPolarHBondContact O-CA 3.23Å; V254-L256 HydrophobicContact CG1-CD2 4.49Å; V254-Q268 WeakPolarHBondContact O-CA 3.41Å; V254-S269 PolarHBondContact N-O 2.8Å; V254-S269 PolarHBondContact O-N 2.99Å; V254-V271 HydrophobicContact CG2-CG1 3.95Å; V254-V271 HydrophobicContact CG2-CG2 4.16Å; V254-V275 HydrophobicContact CG2-CG1 4.09Å; V254-V275 HydrophobicContact CG2-CG2 4.04Å; V254-L278 HydrophobicContact CG1-CD1 4.41Å; V254-L278 HydrophobicContact CG1-CD2 4.42Å; V254-L278 HydrophobicContact CG2-CD2 4.14Å; V254-L288 HydrophobicContact CG1-CD2 3.9Å
255L98.6Very high96.9Very high2 Ų237.8 Ų37.81%0.0118%0.18CC..EExtended strand (participates in β ladder)trans-112.4134.7174.1-59-175.3000110.3R227 A246 T247 Q253 W257 P265 G267 Q268R227-L255 HydrophobicContact CB-CD1 4.02Å; A246-L255 WeakPolarHBondContact CA-O 3.21Å; T247-L255 PolarHBondContact N-O 3.04Å; T247-L255 PolarHBondContact O-N 3.26Å; Q253-L255 HydrophobicContact CB-CD2 4.33Å; L255-W257 HydrophobicContact CB-CZ2 4.01Å; L255-W257 HydrophobicContact CD1-CH2 4.28Å; L255-W257 HydrophobicContact CD1-CZ2 3.58Å; L255-W257 HydrophobicContact CG-CZ2 4.45Å; L255-P265 HydrophobicContact CB-CB 4.14Å; L255-P265 HydrophobicContact CD2-CB 4.33Å; L255-P265 HydrophobicContact CD2-CG 4.23Å; L255-G267 WeakPolarHBondContact CA-O 3.45Å; L255-Q268 HydrophobicContact CD2-CB 3.52Å; L255-Q268 HydrophobicContact CD2-CG 3.46Å; L255-Q268 VanDerWaalsContact CD2-CG 3.46Å
256L98.4Very high96.8Very high1 Ų140.3 Ų40.31%0.00519%0.193CC..EExtended strand (participates in β ladder)trans-103.6139.8172.2-60.2-173.5000109.9L245 A246 V254 P265 L266 G267 W280 L288 C302 A305 L306 C313L245-L256 CarbonylContact O-C 3.55Å; L245-L256 WeakPolarHBondContact O-CA 3.35Å; A246-L256 HydrophobicContact CB-CD2 3.71Å; V254-L256 HydrophobicContact CG1-CD2 4.49Å; L256-P265 CarbonylContact O-C 3.59Å; L256-P265 WeakPolarHBondContact O-CA 3.47Å; L256-P265 VanDerWaalsContact O-CB 3.23Å; L256-P265 WeakPolarHBondContact O-CB 3.37Å; L256-L266 HydrophobicContact CB-CB 4.37Å; L256-L266 PolarHBondContact O-N 2.83Å; L256-G267 PolarHBondContact N-O 3.41Å; L256-W280 HydrophobicContact CD1-CH2 4.45Å; L256-W280 HydrophobicContact CD2-CH2 3.88Å; L256-W280 HydrophobicContact CD2-CZ2 3.82Å; L256-L288 HydrophobicContact CD2-CD2 4.21Å; L256-C302 HydrophobicContact CD1-CB 3.68Å; L256-A305 HydrophobicContact CD1-CB 3.84Å; L256-L306 HydrophobicContact CB-CD2 4.29Å; L256-L306 HydrophobicContact CD1-CD2 3.86Å; L256-L306 HydrophobicContact CD1-CG 3.99Å; L256-C313 WeakPolarHBondContact CD1-SG 3.29Å
257W97.9Very high96.7Very high0 Ų040.6 Ų40.60%020%0.196CC..EExtended strand (participates in β ladder)trans-130.8152.4-173.2-53.586.8000112.2L209 S225 R227 I244 L245 T247 L255 M262 P265L209-W257 HydrophobicContact CD2-CD2 4.46Å; L209-W257 HydrophobicContact CD2-CZ2 4.02Å; S225-W257 VanDerWaalsContact OG-CH2 3.31Å; S225-W257 WeakPolarHBondContact OG-CH2 3.35Å; R227-W257 HydrophobicContact CB-CH2 3.69Å; R227-W257 HydrophobicContact CB-CZ2 4.22Å; R227-W257 HydrophobicContact CG-CH2 3.67Å; R227-W257 HydrophobicContact CG-CZ3 4.36Å; I244-W257 WeakPolarHBondContact CA-O 3.43Å; L245-W257 HydrophobicContact CB-CB 4.21Å; L245-W257 PolarHBondContact N-O 2.81Å; L245-W257 VanDerWaalsContact N-O 3.14Å; L245-W257 PolarHBondContact O-N 2.76Å; T247-W257 PolarHBondContact OG1-NE1 2.98Å; L255-W257 HydrophobicContact CB-CZ2 4.01Å; L255-W257 HydrophobicContact CD1-CH2 4.28Å; L255-W257 HydrophobicContact CD1-CZ2 3.58Å; L255-W257 HydrophobicContact CG-CZ2 4.45Å; W257-M262 HydrophobicContact CB-CE 3.79Å; W257-M262 HydrophobicContact CB-SD 3.64Å; W257-M262 HydrophobicContact CD2-CE 3.62Å; W257-M262 HydrophobicContact CD2-SD 4.33Å; W257-M262 HydrophobicContact CE3-CE 3.77Å; W257-M262 HydrophobicContact CE3-SD 4.2Å; W257-M262 HydrophobicContact CG-CE 3.64Å; W257-M262 HydrophobicContact CG-SD 4.15Å; W257-M262 WeakPolarHBondContact CZ3-O 3.26Å; W257-P265 HydrophobicContact CD2-CB 4.36Å; W257-P265 HydrophobicContact CE3-CB 4.3Å; W257-P265 HydrophobicContact CH2-CB 4.49Å; W257-P265 HydrophobicContact CZ3-CB 4.37Å
258D95.9Very high96.5Very high23 Ų2344.7 Ų44.712%0.12322%0.215CC..EExtended strand (participates in β ladder)trans-99.5116.4159.9-175-22.7000108.1H243 R260 N261 L266H243-D258 WeakPolarHBondContact CB-OD1 3.48Å; H243-D258 CarbonylContact O-C 3.58Å; H243-D258 WeakPolarHBondContact O-CA 3.44Å; D258-R260 PolarHBondContact O-N 2.7Å; D258-R260 VanDerWaalsContact OD1-CB 3.24Å; D258-R260 WeakPolarHBondContact OD1-CB 3.44Å; D258-R260 WeakPolarHBondContact OD1-CG 3.2Å; D258-R260 IonicContact OD1-CZ 3.98Å; D258-R260 PolarHBondContact OD1-N 2.84Å; D258-R260 IonicContact OD1-NE 3.4Å; D258-R260 PolarHBondContact OD1-NE 2.97Å; D258-R260 IonicContact OD1-NH2 3.67Å; D258-R260 IonicContact OD2-CZ 2.87Å; D258-R260 IonicContact OD2-NE 3.44Å; D258-R260 PolarHBondContact OD2-NE 2.97Å; D258-R260 VanDerWaalsContact OD2-NE 3.15Å; D258-R260 IonicContact OD2-NH2 2.67Å; D258-R260 PolarHBondContact OD2-NH2 2.94Å; D258-N261 CarbonylContact O-C 3.47Å; D258-N261 WeakPolarHBondContact O-CA 3.42Å; D258-N261 PolarHBondContact O-N 2.8Å; D258-N261 VanDerWaalsContact O-O 3.1Å; D258-L266 HydrophobicContact CB-CD1 4.12Å; D258-L266 HydrophobicContact CB-CD2 4.13Å; D258-L266 HydrophobicContact CB-CG 4.26Å
259G94.6Very high96.5Very high25 Ų2544.9 Ų44.926%0.25822%0.217SC..THydrogen-bonded Turntrans-59.2-17.9179.700000114H243 N261H243-G259 PolarHBondContact O-N 2.71Å; G259-N261 VanDerWaalsContact C-N 3.34Å
260R94Very high96.4Very high181 Ų18148.4 Ų48.468%0.68325%0.246SC*.THydrogen-bonded Turntrans-78-21.1172.6-56.1171.9-66-176.16.1112.3H243 D258H243-R260 HydrophobicContact CB-CG 4.2Å; H243-R260 VanDerWaalsContact CD2-CD 3.48Å; H243-R260 WeakPolarHBondContact CD2-CD 3.41Å; D258-R260 PolarHBondContact O-N 2.7Å; D258-R260 VanDerWaalsContact OD1-CB 3.24Å; D258-R260 WeakPolarHBondContact OD1-CB 3.44Å; D258-R260 WeakPolarHBondContact OD1-CG 3.2Å; D258-R260 IonicContact OD1-CZ 3.98Å; D258-R260 PolarHBondContact OD1-N 2.84Å; D258-R260 IonicContact OD1-NE 3.4Å; D258-R260 PolarHBondContact OD1-NE 2.97Å; D258-R260 IonicContact OD1-NH2 3.67Å; D258-R260 IonicContact OD2-CZ 2.87Å; D258-R260 IonicContact OD2-NE 3.44Å; D258-R260 PolarHBondContact OD2-NE 2.97Å; D258-R260 VanDerWaalsContact OD2-NE 3.15Å; D258-R260 IonicContact OD2-NH2 2.67Å; D258-R260 PolarHBondContact OD2-NH2 2.94Å
261N93.3Very high96.3Very high88 Ų8845.9 Ų45.947%0.47124%0.236SC..BIsolated β-bridgetrans-144.587.5178.4-177.410.9000112D258 G259 Q263D258-N261 CarbonylContact O-C 3.47Å; D258-N261 WeakPolarHBondContact O-CA 3.42Å; D258-N261 PolarHBondContact O-N 2.8Å; D258-N261 VanDerWaalsContact O-O 3.1Å; G259-N261 VanDerWaalsContact C-N 3.34Å; N261-Q263 PolarHBondContact O-N 2.86Å; N261-Q263 WeakPolarHBondContact OD1-CB 3.38Å; N261-Q263 WeakPolarHBondContact OD1-CG 3.39Å; N261-Q263 PolarHBondContact OD1-N 2.74Å
262M95.1Very high96.1Very high11 Ų1146.7 Ų46.75%0.05425%0.249CC..THydrogen-bonded Turntrans-84.315.2179.9-63.4-61.9-63.800114.2L209 F223 L245 W257L209-M262 HydrophobicContact CD2-CE 3.5Å; F223-M262 HydrophobicContact CD1-CB 4.16Å; F223-M262 HydrophobicContact CD1-CG 3.98Å; F223-M262 HydrophobicContact CD2-CB 3.67Å; F223-M262 HydrophobicContact CD2-CG 4.2Å; F223-M262 HydrophobicContact CE1-CB 4.18Å; F223-M262 HydrophobicContact CE1-CG 3.63Å; F223-M262 HydrophobicContact CE2-CB 3.73Å; F223-M262 HydrophobicContact CE2-CE 3.79Å; F223-M262 HydrophobicContact CE2-CG 3.91Å; F223-M262 HydrophobicContact CG-CB 3.92Å; F223-M262 HydrophobicContact CG-CG 4.26Å; F223-M262 HydrophobicContact CZ-CB 4Å; F223-M262 HydrophobicContact CZ-CE 3.62Å; F223-M262 HydrophobicContact CZ-CG 3.63Å; F223-M262 HydrophobicContact CZ-SD 4.3Å; L245-M262 HydrophobicContact CD2-CE 4.14Å; W257-M262 HydrophobicContact CB-CE 3.79Å; W257-M262 HydrophobicContact CB-SD 3.64Å; W257-M262 HydrophobicContact CD2-CE 3.62Å; W257-M262 HydrophobicContact CD2-SD 4.33Å; W257-M262 HydrophobicContact CE3-CE 3.77Å; W257-M262 HydrophobicContact CE3-SD 4.2Å; W257-M262 HydrophobicContact CG-CE 3.64Å; W257-M262 HydrophobicContact CG-SD 4.15Å; W257-M262 WeakPolarHBondContact CZ3-O 3.26Å
263Q92.1Very high95.9Very high132 Ų13242.8 Ų42.862%0.61723%0.231SC*.THydrogen-bonded Turntrans-78.2-32179.7-64.7-62.4-39.800112.8N261N261-Q263 PolarHBondContact O-N 2.86Å; N261-Q263 WeakPolarHBondContact OD1-CB 3.38Å; N261-Q263 WeakPolarHBondContact OD1-CG 3.39Å; N261-Q263 PolarHBondContact OD1-N 2.74Å
264Q93.1Very high95.8Very high106 Ų10641.2 Ų41.250%0.49522%0.224SC..SBendtrans-143.2142-177.9-61.5-68.6-53.200109.7R227R227-Q264 VanDerWaalsContact NH1-CD 3.26Å
265P95.9Very high95.8Very high25 Ų2541.1 Ų41.116%0.16222%0.224CC..  trans-72.2149.7173.931.7-34.9000111.2L255 L256 W257 G267L255-P265 HydrophobicContact CB-CB 4.14Å; L255-P265 HydrophobicContact CD2-CB 4.33Å; L255-P265 HydrophobicContact CD2-CG 4.23Å; L256-P265 CarbonylContact O-C 3.59Å; L256-P265 WeakPolarHBondContact O-CA 3.47Å; L256-P265 VanDerWaalsContact O-CB 3.23Å; L256-P265 WeakPolarHBondContact O-CB 3.37Å; W257-P265 HydrophobicContact CD2-CB 4.36Å; W257-P265 HydrophobicContact CE3-CB 4.3Å; W257-P265 HydrophobicContact CH2-CB 4.49Å; W257-P265 HydrophobicContact CZ3-CB 4.37Å; P265-G267 VanDerWaalsContact C-N 3.32Å
266L96.1Very high95.8Very high56 Ų5642.4 Ų42.429%0.29323%0.228SC..SBendtrans-68.1-33.6169.9-62.2176.3000111.9I244 L256 D258 L306I244-L266 HydrophobicContact CD1-CD1 3.72Å; L256-L266 HydrophobicContact CB-CB 4.37Å; L256-L266 PolarHBondContact O-N 2.83Å; D258-L266 HydrophobicContact CB-CD1 4.12Å; D258-L266 HydrophobicContact CB-CD2 4.13Å; D258-L266 HydrophobicContact CB-CG 4.26Å; L266-L306 HydrophobicContact CD1-CD2 3.89Å
267G95.8Very high95.8Very high5 Ų543.1 Ų43.15%0.05223%0.231CC..EExtended strand (participates in β ladder)trans-156.7155179.300000111.4L255 L256 P265 G311L255-G267 WeakPolarHBondContact CA-O 3.45Å; L256-G267 PolarHBondContact N-O 3.41Å; P265-G267 VanDerWaalsContact C-N 3.32Å; G267-G311 WeakPolarHBondContact CA-O 3.31Å
268Q96.4Very high95.9Very high87 Ų8743.2 Ų43.241%0.40723%0.231SC..EExtended strand (participates in β ladder)trans-136.7127.3179.7172.3171.7-12.100108.9V254 L255 A312V254-Q268 WeakPolarHBondContact O-CA 3.41Å; L255-Q268 HydrophobicContact CD2-CB 3.52Å; L255-Q268 HydrophobicContact CD2-CG 3.46Å; L255-Q268 VanDerWaalsContact CD2-CG 3.46Å; Q268-A312 VanDerWaalsContact O-CA 3.3Å; Q268-A312 WeakPolarHBondContact O-CA 3.48Å; Q268-A312 WeakPolarHBondContact O-CB 3.39Å
269S98.1Very high96Very high4 Ų442.6 Ų42.63%0.02823%0.228CC..EExtended strand (participates in β ladder)trans-126.6122177.9-720000110.5Q253 V254 C313Q253-S269 WeakPolarHBondContact CA-O 3.38Å; V254-S269 PolarHBondContact N-O 2.8Å; V254-S269 PolarHBondContact O-N 2.99Å; S269-C313 WeakPolarHBondContact OG-CA 3.21Å; S269-C313 WeakPolarHBondContact OG-CB 3.49Å; S269-C313 PolarHBondContact OG-N 3.22Å; S269-C313 PolarHBondContact OG-O 3.45Å
270A97.5Very high96.2Very high74 Ų7441.8 Ų41.861%0.61222%0.217SC*.EExtended strand (participates in β ladder)trans-76.3129.6165.200000109.3
271V96.1Very high96.4Very high6 Ų633.5 Ų33.54%0.03619%0.186CC..  trans-121.97.8-176.7-62.50000113.7E252 V254 G273 V275 C292 N295 L300E252-V271 WeakPolarHBondContact O-CG2 3.44Å; E252-V271 PolarHBondContact O-N 3.46Å; V254-V271 HydrophobicContact CG2-CG1 3.95Å; V254-V271 HydrophobicContact CG2-CG2 4.16Å; V271-G273 PolarHBondContact O-N 3.18Å; V271-V275 HydrophobicContact CG2-CG2 3.36Å; V271-C292 HydrophobicContact CG2-CB 4.34Å; V271-C292 VanDerWaalsContact CG2-SG 3.52Å; V271-N295 PolarHBondContact O-ND2 2.86Å; V271-L300 HydrophobicContact CG1-CD2 4.07Å
272G92.8Very high96.5Very high35 Ų3530.2 Ų30.236%0.36117%0.169SC..SBendtrans7712.7165.600000116.5E252 N295E252-G272 WeakPolarHBondContact OE2-CA 3.37Å; G272-N295 WeakPolarHBondContact O-CB 3.31Å
273G94.4Very high96.4Very high0 Ų033.3 Ų33.30%019%0.192CC..SBendtrans-172.4157.7173.200000110.9E252 V271 V275E252-G273 WeakPolarHBondContact CA-O 3.31Å; V271-G273 PolarHBondContact O-N 3.18Å; G273-V275 PolarHBondContact O-N 3.3Å
274G97.6Very high96.6Very high3 Ų330.4 Ų30.43%0.03118%0.178CC..  trans-54.1127.2-178.800000112.2W276 C292 M293G274-W276 PolarHBondContact O-N 3.29Å; G274-C292 CarbonylContact O-C 3.56Å; G274-C292 WeakPolarHBondContact O-CA 3.32Å; G274-M293 WeakPolarHBondContact O-CG 3.5Å; G274-M293 PolarHBondContact O-N 3.12Å
275V98.6Very high96.7Very high0 Ų028.9 Ų28.90%017%0.171CC..EExtended strand (participates in β ladder)trans-88.194.3-170.7-172.50000110.4S249 V254 V271 G273 L278S249-V275 PolarHBondContact O-N 3.41Å; V254-V275 HydrophobicContact CG2-CG1 4.09Å; V254-V275 HydrophobicContact CG2-CG2 4.04Å; V271-V275 HydrophobicContact CG2-CG2 3.36Å; G273-V275 PolarHBondContact O-N 3.3Å; V275-L278 HydrophobicContact CG1-CD1 4.24Å; V275-L278 HydrophobicContact CG1-CD2 3.73Å; V275-L278 HydrophobicContact CG1-CG 3.82Å
276W98.2Very high96.8Very high28 Ų2829.4 Ų29.411%0.10617%0.17CC..EExtended strand (participates in β ladder)trans-81.1-37.6-173.5-166.4-102.8000113.6W188 C233 Y250 G274 A291 M293 Y327W188-W276 AromaticContact CE3-CH2 3.97Å; W188-W276 HydrophobicContact CE3-CH2 3.97Å; W188-W276 HydrophobicContact CH2-CH2 4.41Å; W188-W276 AromaticContact CZ3-CH2 3.87Å; W188-W276 HydrophobicContact CZ3-CH2 3.87Å; C233-W276 HydrophobicContact CB-CE3 4.1Å; C233-W276 HydrophobicContact CB-CZ3 4.41Å; Y250-W276 HydrophobicContact CE2-CZ3 4.11Å; Y250-W276 AromaticContact CZ-CZ3 3.7Å; Y250-W276 WeakPolarHBondContact OH-CZ3 3.36Å; G274-W276 PolarHBondContact O-N 3.29Å; W276-A291 PolarHBondContact N-O 2.97Å; W276-M293 HydrophobicContact CB-CG 3.93Å; W276-M293 HydrophobicContact CB-SD 4.39Å; W276-M293 HydrophobicContact CD2-SD 4.42Å; W276-M293 HydrophobicContact CE3-SD 3.82Å; W276-Y327 AromaticContact CD1-CD1 3.46Å; W276-Y327 VanDerWaalsContact CD1-CD1 3.46Å; W276-Y327 AromaticContact CD1-CG 3.8Å; W276-Y327 HydrophobicContact CD2-CD1 4.03Å; W276-Y327 AromaticContact CD2-CE1 3.86Å; W276-Y327 HydrophobicContact CD2-CE1 3.86Å; W276-Y327 AromaticContact CE2-CD1 3.46Å; W276-Y327 VanDerWaalsContact CE2-CD1 3.46Å; W276-Y327 AromaticContact CE2-CE1 3.32Å; W276-Y327 HydrophobicContact CG-CD1 4.02Å; W276-Y327 HydrophobicContact CG-CE1 4.29Å; W276-Y327 HydrophobicContact CG-CG 4.27Å; W276-Y327 HydrophobicContact CH2-CE1 4.21Å; W276-Y327 HydrophobicContact CZ2-CD1 4.03Å; W276-Y327 AromaticContact CZ2-CE1 3.5Å; W276-Y327 HydrophobicContact CZ2-CE1 3.5Å; W276-Y327 VanDerWaalsContact CZ2-CE1 3.5Å; W276-Y327 AromaticContact NE1-CD1 3.07Å; W276-Y327 AromaticContact NE1-CE1 3.5Å; W276-Y327 AromaticContact NE1-CG 3.9Å
277R98.5Very high96.9Very high16 Ų1626.9 Ų26.96%0.0616%0.157CC..EExtended strand (participates in β ladder)trans-136.7138.2-177.4-161.893.9-88.9176.1-14.3111.3D86 A290 A291 Y327D86-R277 IonicContact OD1-CZ 3.15Å; D86-R277 IonicContact OD1-NH1 2.83Å; D86-R277 PolarHBondContact OD1-NH1 2.8Å; D86-R277 IonicContact OD1-NH2 2.98Å; D86-R277 IonicContact OD2-NH1 2.83Å; D86-R277 IonicContact OD2-NH2 3.27Å; R277-A290 WeakPolarHBondContact O-CA 3.43Å; R277-A291 HydrophobicContact CB-CB 3.85Å; R277-A291 PolarHBondContact O-N 2.82Å; R277-Y327 VanDerWaalsContact CB-O 3.26Å; R277-Y327 WeakPolarHBondContact CB-O 3.28Å
278L98.8Very high97Very high2 Ų226.7 Ų26.71%0.0116%0.155CC..EExtended strand (participates in β ladder)trans-130.4133.3173.3-69.5172.7000109.9S234 H236 A246 V254 V275 L288 L289 A290S234-L278 VanDerWaalsContact OG-CB 3.29Å; S234-L278 WeakPolarHBondContact OG-CB 3.47Å; S234-L278 PolarHBondContact OG-N 3.42Å; H236-L278 HydrophobicContact CB-CB 4.29Å; H236-L278 WeakPolarHBondContact CB-O 3.32Å; A246-L278 HydrophobicContact CB-CD1 4.11Å; V254-L278 HydrophobicContact CG1-CD1 4.41Å; V254-L278 HydrophobicContact CG1-CD2 4.42Å; V254-L278 HydrophobicContact CG2-CD2 4.14Å; V275-L278 HydrophobicContact CG1-CD1 4.24Å; V275-L278 HydrophobicContact CG1-CD2 3.73Å; V275-L278 HydrophobicContact CG1-CG 3.82Å; L278-L288 HydrophobicContact CB-CD1 4.21Å; L278-L288 HydrophobicContact CD2-CD1 4.29Å; L278-L288 HydrophobicContact CD2-CD2 4.13Å; L278-L288 HydrophobicContact CD2-CG 4.14Å; L278-L289 VanDerWaalsContact CA-O 3.31Å; L278-L289 WeakPolarHBondContact CA-O 2.96Å; L278-A290 HydrophobicContact CD2-CB 3.67Å
279K98.7Very high97.1Very high11 Ų1122.6 Ų22.65%0.04814%0.136CC..EExtended strand (participates in β ladder)trans-139.4117176.7-71.2-73.4-169.4145.70110.8E23 L289 A329 D330 W331E23-K279 WeakPolarHBondContact OE1-CE 3.33Å; E23-K279 IonicContact OE1-NZ 3.72Å; E23-K279 PolarHBondContact OE1-NZ 2.82Å; E23-K279 IonicContact OE2-NZ 3.75Å; E23-K279 PolarHBondContact OE2-NZ 2.87Å; K279-L289 HydrophobicContact CB-CB 4.41Å; K279-L289 PolarHBondContact N-O 2.81Å; K279-L289 PolarHBondContact O-N 2.89Å; K279-A329 WeakPolarHBondContact CG-O 3.48Å; K279-D330 IonicContact NZ-OD1 2.85Å; K279-W331 PolarHBondContact O-NE1 3.17Å
280W98.6Very high97.1Very high7 Ų722.4 Ų22.43%0.02714%0.135CC..EExtended strand (participates in β ladder)trans-66.4142.1170-72.6114.5000109.8H236 N238 P239 I244 A246 L256 L288 C302 L306H236-W280 PolarHBondContact CE1-N 3.34Å; H236-W280 AromaticContact ND1-CD1 3.13Å; H236-W280 AromaticContact ND1-CG 3.7Å; H236-W280 PolarHBondContact ND1-N 2.78Å; H236-W280 PolarHBondContact O-NE1 3.25Å; H236-W280 VanDerWaalsContact O-NE1 3.07Å; N238-W280 HydrophobicContact CB-CD2 4.29Å; N238-W280 HydrophobicContact CB-CG 4.31Å; N238-W280 HydrophobicContact CB-CZ2 4.45Å; P239-W280 HydrophobicContact CG-CB 4.38Å; I244-W280 HydrophobicContact CG2-CZ2 3.99Å; A246-W280 HydrophobicContact CB-CZ2 3.75Å; L256-W280 HydrophobicContact CD1-CH2 4.45Å; L256-W280 HydrophobicContact CD2-CH2 3.88Å; L256-W280 HydrophobicContact CD2-CZ2 3.82Å; W280-L288 HydrophobicContact CD2-CD1 3.81Å; W280-L288 HydrophobicContact CE3-CB 3.9Å; W280-L288 HydrophobicContact CE3-CD1 4.06Å; W280-L288 HydrophobicContact CE3-CG 4.49Å; W280-L288 HydrophobicContact CG-CD1 4.14Å; W280-L288 HydrophobicContact CH2-CB 4.35Å; W280-L288 HydrophobicContact CH2-CD2 4.25Å; W280-L288 HydrophobicContact CZ2-CD2 4.38Å; W280-L288 HydrophobicContact CZ3-CB 3.8Å; W280-L288 HydrophobicContact CZ3-CD1 4.49Å; W280-C302 HydrophobicContact CH2-CB 3.85Å; W280-C302 HydrophobicContact CZ3-CB 3.91Å; W280-L306 HydrophobicContact CH2-CD1 3.95Å; W280-L306 HydrophobicContact CZ3-CD1 4.41Å
281H98.1Very high97.2Very high8 Ų818.9 Ų18.94%0.03711%0.105CC..  trans-61.9139.5-179.8-173.5-82.3000111.4H240 S283 H284 L287 W331 C411H240-H281 PolarHBondContact NE2-O 2.87Å; H281-S283 PolarHBondContact CE1-OG 2.98Å; H281-S283 PolarHBondContact ND1-N 2.86Å; H281-S283 PolarHBondContact ND1-OG 3.21Å; H281-S283 PolarHBondContact O-N 2.88Å; H281-S283 VanDerWaalsContact O-N 3.11Å; H281-H284 HydrophobicContact CB-CB 4.06Å; H281-H284 WeakPolarHBondContact CB-O 3.42Å; H281-H284 AromaticContact CE1-CD2 3.18Å; H281-H284 PolarHBondContact CE1-CD2 3.08Å; H281-H284 AromaticContact CG-CD2 3.98Å; H281-H284 WeakPolarHBondContact ND1-CB 3.49Å; H281-H284 AromaticContact ND1-CD2 3.25Å; H281-H284 PolarHBondContact ND1-CD2 2.75Å; H281-H284 AromaticContact ND1-CG 3.64Å; H281-H284 PolarHBondContact ND1-N 3.3Å; H281-H284 AromaticContact NE2-CD2 3.81Å; H281-L287 HydrophobicContact CB-CB 3.66Å; H281-L287 PolarHBondContact N-O 3.48Å; H281-W331 HydrophobicContact CB-CZ2 4.38Å; H281-W331 AromaticContact CD2-CD2 3.66Å; H281-W331 AromaticContact CD2-CE2 3.97Å; H281-W331 AromaticContact CD2-CE3 3.46Å; H281-W331 VanDerWaalsContact CD2-CE3 3.46Å; H281-W331 AromaticContact CD2-CH2 3.91Å; H281-W331 AromaticContact CD2-CZ3 3.59Å; H281-W331 AromaticContact NE2-CE3 3.99Å; H281-C411 PolarHBondContact NE2-SG 2.85Å
282P95.6Very high97.3Very high19 Ų1918.6 Ų18.612%0.12310%0.104CC..SBendtrans-60.4-23.6-174.819.3-34000115.8H240 W331 R333H240-P282 PolarHBondContact CE1-O 3.09Å; H240-P282 PolarHBondContact NE2-O 2.8Å; P282-W331 VanDerWaalsContact CD-CB 3.46Å; P282-W331 HydrophobicContact CG-CB 3.98Å; P282-R333 HydrophobicContact CB-CG 3.82Å; P282-R333 HydrophobicContact CG-CG 4.2Å; P282-R333 PolarHBondContact O-NH1 3.11Å
283S93.9Very high97.4Very high76 Ų7617.5 Ų17.553%0.5319%0.089SC..SBendtrans-137.61.1-177.459.70000115.2H281H281-S283 PolarHBondContact CE1-OG 2.98Å; H281-S283 PolarHBondContact ND1-N 2.86Å; H281-S283 PolarHBondContact ND1-OG 3.21Å; H281-S283 PolarHBondContact O-N 2.88Å; H281-S283 VanDerWaalsContact O-N 3.11Å
284H95.6Very high97.3Very high71 Ų7123.9 Ų23.933%0.32912%0.119SC..  trans-127105.5-176.7-66.8-60.2000109.8H281 Y286 L287 L409H281-H284 HydrophobicContact CB-CB 4.06Å; H281-H284 WeakPolarHBondContact CB-O 3.42Å; H281-H284 AromaticContact CE1-CD2 3.18Å; H281-H284 PolarHBondContact CE1-CD2 3.08Å; H281-H284 AromaticContact CG-CD2 3.98Å; H281-H284 WeakPolarHBondContact ND1-CB 3.49Å; H281-H284 AromaticContact ND1-CD2 3.25Å; H281-H284 PolarHBondContact ND1-CD2 2.75Å; H281-H284 AromaticContact ND1-CG 3.64Å; H281-H284 PolarHBondContact ND1-N 3.3Å; H281-H284 AromaticContact NE2-CD2 3.81Å; H284-Y286 PolarHBondContact O-N 2.85Å; H284-L287 HydrophobicContact CB-CB 4.32Å; H284-L287 HydrophobicContact CB-CD1 3.79Å; H284-L287 HydrophobicContact CB-CG 4.17Å; H284-L287 PolarHBondContact O-N 2.81Å; H284-L409 WeakPolarHBondContact NE2-CD1 3.07Å
285Q95.8Very high97.2Very high73 Ų7326.4 Ų26.434%0.34113%0.131SC..THydrogen-bonded Turntrans-62-16-167.268.7-169.725.700116.5N238 H240 L241N238-Q285 PolarHBondContact ND2-O 2.84Å; H240-Q285 HydrophobicContact CB-CB 3.47Å; H240-Q285 VanDerWaalsContact CB-CB 3.47Å; L241-Q285 HydrophobicContact CD1-CB 4.22Å; L241-Q285 HydrophobicContact CD1-CG 4.31Å; L241-Q285 HydrophobicContact CG-CB 4.1Å; L241-Q285 HydrophobicContact CG-CG 4.47Å
286Y96.9Very high97.1Very high36 Ų3627 Ų2714%0.14114%0.135CC..THydrogen-bonded Turntrans-111.11.5-176.7-58.3-46.9000114.5L241 H284 H301 C302 Q303 L306 E307L241-Y286 HydrophobicContact CD1-CD1 4.18Å; L241-Y286 HydrophobicContact CD1-CE1 3.62Å; H284-Y286 PolarHBondContact O-N 2.85Å; Y286-H301 CarbonylContact O-C 3.59Å; Y286-H301 WeakPolarHBondContact O-CA 3.46Å; Y286-C302 PolarHBondContact O-N 3.12Å; Y286-Q303 HydrophobicContact CD1-CB 4.16Å; Y286-Q303 HydrophobicContact CD2-CB 3.76Å; Y286-Q303 HydrophobicContact CD2-CG 3.81Å; Y286-Q303 HydrophobicContact CE1-CG 4.43Å; Y286-Q303 HydrophobicContact CE2-CB 4.16Å; Y286-Q303 HydrophobicContact CE2-CG 3.7Å; Y286-Q303 HydrophobicContact CG-CB 3.76Å; Y286-Q303 HydrophobicContact CG-CG 4.23Å; Y286-L306 HydrophobicContact CD1-CD1 3.86Å; Y286-L306 HydrophobicContact CE1-CB 4.26Å; Y286-L306 HydrophobicContact CE1-CD1 4.21Å; Y286-E307 WeakPolarHBondContact CE2-OE1 3.36Å; Y286-E307 PolarHBondContact OH-OE1 3.43Å
287L98Very high97.1Very high4 Ų425.8 Ų25.82%0.02113%0.13CC..EExtended strand (participates in β ladder)trans-99.9126.7179.8-69.5175.6000110.5H281 H284 I299 L300 H301 V316 L409 W428 W430H281-L287 HydrophobicContact CB-CB 3.66Å; H281-L287 PolarHBondContact N-O 3.48Å; H284-L287 HydrophobicContact CB-CB 4.32Å; H284-L287 HydrophobicContact CB-CD1 3.79Å; H284-L287 HydrophobicContact CB-CG 4.17Å; H284-L287 PolarHBondContact O-N 2.81Å; L287-I299 HydrophobicContact CD2-CG2 4.03Å; L287-L300 WeakPolarHBondContact CA-O 3.1Å; L287-H301 HydrophobicContact CD2-CB 4.38Å; L287-V316 HydrophobicContact CD2-CG2 4.18Å; L287-L409 HydrophobicContact CD1-CD2 3.64Å; L287-W428 HydrophobicContact CD1-CH2 3.78Å; L287-W428 HydrophobicContact CD1-CZ3 3.75Å; L287-W428 HydrophobicContact CD2-CH2 3.91Å; L287-W430 HydrophobicContact CD1-CZ3 4.45Å; L287-W430 HydrophobicContact CD2-CZ3 4.3Å
288L98.8Very high97Very high0 Ų025.4 Ų25.40%013%0.129CC..EExtended strand (participates in β ladder)trans-126.7119.8-178.3-178.961.4000109.7A246 V254 L256 L278 W280 I299 L300A246-L288 HydrophobicContact CB-CD1 4.32Å; A246-L288 HydrophobicContact CB-CD2 3.86Å; V254-L288 HydrophobicContact CG1-CD2 3.9Å; L256-L288 HydrophobicContact CD2-CD2 4.21Å; L278-L288 HydrophobicContact CB-CD1 4.21Å; L278-L288 HydrophobicContact CD2-CD1 4.29Å; L278-L288 HydrophobicContact CD2-CD2 4.13Å; L278-L288 HydrophobicContact CD2-CG 4.14Å; W280-L288 HydrophobicContact CD2-CD1 3.81Å; W280-L288 HydrophobicContact CE3-CB 3.9Å; W280-L288 HydrophobicContact CE3-CD1 4.06Å; W280-L288 HydrophobicContact CE3-CG 4.49Å; W280-L288 HydrophobicContact CG-CD1 4.14Å; W280-L288 HydrophobicContact CH2-CB 4.35Å; W280-L288 HydrophobicContact CH2-CD2 4.25Å; W280-L288 HydrophobicContact CZ2-CD2 4.38Å; W280-L288 HydrophobicContact CZ3-CB 3.8Å; W280-L288 HydrophobicContact CZ3-CD1 4.49Å; L288-I299 CarbonylContact O-C 3.53Å; L288-I299 WeakPolarHBondContact O-CA 3.42Å; L288-L300 HydrophobicContact CB-CB 4.42Å; L288-L300 PolarHBondContact N-O 3Å; L288-L300 PolarHBondContact O-N 2.97Å
289L98.8Very high97Very high2 Ų225.4 Ų25.41%0.0113%0.129CC..EExtended strand (participates in β ladder)trans-84.7135.7170.7-179.364.4000109.4L278 K279 H298 I299 A329 W331 L413 W426L278-L289 VanDerWaalsContact CA-O 3.31Å; L278-L289 WeakPolarHBondContact CA-O 2.96Å; K279-L289 HydrophobicContact CB-CB 4.41Å; K279-L289 PolarHBondContact N-O 2.81Å; K279-L289 PolarHBondContact O-N 2.89Å; L289-H298 CarbonylContact C-O 3.55Å; L289-H298 WeakPolarHBondContact CA-O 3.34Å; L289-I299 HydrophobicContact CD1-CG1 3.98Å; L289-A329 HydrophobicContact CD2-CB 3.67Å; L289-A329 HydrophobicContact CG-CB 4.04Å; L289-W331 HydrophobicContact CB-CZ2 3.56Å; L289-W331 VanDerWaalsContact CB-NE1 3.31Å; L289-W331 HydrophobicContact CD2-CD2 4.48Å; L289-L413 HydrophobicContact CD1-CD2 3.89Å; L289-L413 HydrophobicContact CD2-CD2 3.8Å; L289-L413 HydrophobicContact CG-CD2 4.44Å; L289-W426 HydrophobicContact CD1-CZ2 4.39Å
290A98.7Very high97Very high0 Ų024.9 Ų24.90%013%0.127CC..EExtended strand (participates in β ladder)trans-127.5130.2175.500000110.5R277 L278 F297 H298 L300R277-A290 WeakPolarHBondContact O-CA 3.43Å; L278-A290 HydrophobicContact CD2-CB 3.67Å; A290-F297 CarbonylContact O-C 3.53Å; A290-F297 VanDerWaalsContact O-CA 3.3Å; A290-F297 WeakPolarHBondContact O-CA 3.42Å; A290-H298 PolarHBondContact N-O 2.83Å; A290-H298 PolarHBondContact O-N 3.19Å; A290-L300 HydrophobicContact CB-CD1 3.78Å
291A98.4Very high96.9Very high0 Ų024.8 Ų24.80%013%0.127CC..EExtended strand (participates in β ladder)trans-95.6116.7162.800000108.4W276 R277 F297 A326 Y327 A329W276-A291 PolarHBondContact N-O 2.97Å; R277-A291 HydrophobicContact CB-CB 3.85Å; R277-A291 PolarHBondContact O-N 2.82Å; A291-F297 HydrophobicContact CB-CD1 3.7Å; A291-F297 HydrophobicContact CB-CE1 3.58Å; A291-A326 HydrophobicContact CB-CB 4.28Å; A291-Y327 WeakPolarHBondContact CB-O 3.48Å; A291-A329 HydrophobicContact CB-CB 4.07Å
292C97.7Very high96.8Very high0 Ų024.4 Ų24.40%013%0.125CC..EExtended strand (participates in β ladder)trans-114.7106.7-174.4-48.90000107.2V271 G274 H294 N295 D296 A326V271-C292 HydrophobicContact CG2-CB 4.34Å; V271-C292 VanDerWaalsContact CG2-SG 3.52Å; G274-C292 CarbonylContact O-C 3.56Å; G274-C292 WeakPolarHBondContact O-CA 3.32Å; C292-H294 PolarHBondContact O-N 2.91Å; C292-N295 HydrophobicContact CB-CB 4.26Å; C292-N295 CarbonylContact O-C 3.54Å; C292-N295 PolarHBondContact O-N 3.22Å; C292-D296 WeakPolarHBondContact CB-O 3.49Å; C292-D296 PolarHBondContact N-O 2.88Å; C292-D296 PolarHBondContact O-N 3.25Å; C292-A326 WeakPolarHBondContact O-CB 3.33Å
293M95Very high96.8Very high11 Ų1125.3 Ų25.35%0.05413%0.127CC..THydrogen-bonded Turntrans-45.5-43.9-164-70.4170.566.100113.8Y250 G274 W276 L325 A326 Y327Y250-M293 HydrophobicContact CD1-SD 4.15Å; Y250-M293 HydrophobicContact CE1-CE 3.9Å; Y250-M293 HydrophobicContact CE1-SD 3.4Å; Y250-M293 WeakPolarHBondContact CE1-SD 3.45Å; G274-M293 WeakPolarHBondContact O-CG 3.5Å; G274-M293 PolarHBondContact O-N 3.12Å; W276-M293 HydrophobicContact CB-CG 3.93Å; W276-M293 HydrophobicContact CB-SD 4.39Å; W276-M293 HydrophobicContact CD2-SD 4.42Å; W276-M293 HydrophobicContact CE3-SD 3.82Å; M293-L325 HydrophobicContact CB-CD2 4.41Å; M293-L325 HydrophobicContact CE-CD1 4Å; M293-L325 WeakPolarHBondContact O-CA 3.43Å; M293-L325 WeakPolarHBondContact O-CD2 3.1Å; M293-A326 WeakPolarHBondContact CA-O 3.3Å; M293-A326 PolarHBondContact O-N 2.83Å; M293-A326 VanDerWaalsContact O-N 3.08Å; M293-Y327 HydrophobicContact CE-CE2 3.87Å; M293-Y327 WeakPolarHBondContact CE-OH 3.3Å; M293-Y327 HydrophobicContact CG-CE2 4.23Å
294H93.4Very high96.6Very high134 Ų13424.9 Ų24.962%0.6212%0.117SC*.THydrogen-bonded Turntrans-103.83-178.5-60.5-63.7000115C292 L325C292-H294 PolarHBondContact O-N 2.91Å; H294-L325 WeakPolarHBondContact CE1-CD2 3.47Å; H294-L325 VanDerWaalsContact ND1-CD2 3.3Å; H294-L325 WeakPolarHBondContact ND1-CD2 3.43Å
295N95.3Very high96.6Very high56 Ų5621.6 Ų21.630%0.29910%0.102SC..SBendtrans-140.134.5-175.3-161.538.3000112.5V271 G272 C292 H298V271-N295 PolarHBondContact O-ND2 2.86Å; G272-N295 WeakPolarHBondContact O-CB 3.31Å; C292-N295 HydrophobicContact CB-CB 4.26Å; C292-N295 CarbonylContact O-C 3.54Å; C292-N295 PolarHBondContact O-N 3.22Å; N295-H298 PolarHBondContact ND2-NE2 3.08Å; N295-H298 PolarHBondContact O-CE1 3.23Å; N295-H298 PolarHBondContact O-NE2 3.3Å
296D96Very high96.4Very high14 Ų1419.5 Ų19.58%0.0759%0.093CC..  trans56.3-149.6173.6-53-112.6000115.7C292 Y319 I320 L321 H322C292-D296 WeakPolarHBondContact CB-O 3.49Å; C292-D296 PolarHBondContact N-O 2.88Å; C292-D296 PolarHBondContact O-N 3.25Å; D296-Y319 WeakPolarHBondContact CB-O 3.44Å; D296-I320 HydrophobicContact CB-CG1 4.49Å; D296-I320 WeakPolarHBondContact OD1-CA 3.4Å; D296-L321 PolarHBondContact OD1-N 2.72Å; D296-H322 VanDerWaalsContact CA-CE1 3.41Å; D296-H322 WeakPolarHBondContact CA-CE1 3.5Å; D296-H322 WeakPolarHBondContact CA-NE2 3.17Å; D296-H322 WeakPolarHBondContact CB-NE2 3.09Å; D296-H322 IonicContact OD1-CD2 2.8Å; D296-H322 PolarHBondContact OD1-CD2 3.07Å; D296-H322 IonicContact OD1-CE1 3.74Å; D296-H322 PolarHBondContact OD1-CE1 3.44Å; D296-H322 IonicContact OD1-CG 3.62Å; D296-H322 VanDerWaalsContact OD1-CG 3.23Å; D296-H322 PolarHBondContact OD1-N 3.26Å; D296-H322 IonicContact OD1-ND1 3.22Å; D296-H322 PolarHBondContact OD1-ND1 3.09Å; D296-H322 IonicContact OD1-NE2 3.79Å; D296-H322 PolarHBondContact OD1-NE2 3.23Å; D296-H322 VanDerWaalsContact OD1-NE2 3.12Å; D296-H322 IonicContact OD2-CE1 2.7Å
297F97.9Very high96.1Very high1 Ų122.9 Ų22.90%0.00411%0.11CC..EExtended strand (participates in β ladder)trans-108.1134-175.5-53-81.7000110.8A290 A291 S318 Y319 H322 A326 G328 A329 S415 C416 W426A290-F297 CarbonylContact O-C 3.53Å; A290-F297 VanDerWaalsContact O-CA 3.3Å; A290-F297 WeakPolarHBondContact O-CA 3.42Å; A291-F297 HydrophobicContact CB-CD1 3.7Å; A291-F297 HydrophobicContact CB-CE1 3.58Å; F297-S318 CarbonylContact O-C 3.56Å; F297-S318 VanDerWaalsContact O-CA 3.28Å; F297-S318 WeakPolarHBondContact O-CA 3.19Å; F297-Y319 HydrophobicContact CD2-CD1 4.06Å; F297-Y319 PolarHBondContact O-N 3.41Å; F297-H322 AromaticContact CD2-NE2 3.74Å; F297-H322 AromaticContact CE2-CD2 3.44Å; F297-H322 VanDerWaalsContact CE2-CD2 3.44Å; F297-H322 WeakPolarHBondContact CE2-CD2 3.42Å; F297-H322 AromaticContact CE2-NE2 3.3Å; F297-H322 VanDerWaalsContact CE2-NE2 3.3Å; F297-H322 WeakPolarHBondContact CE2-NE2 3.11Å; F297-H322 AromaticContact CZ-NE2 3.97Å; F297-A326 HydrophobicContact CD1-CB 4.23Å; F297-A326 HydrophobicContact CE1-CB 3.68Å; F297-A326 HydrophobicContact CE2-CB 4.12Å; F297-A326 HydrophobicContact CZ-CB 3.6Å; F297-G328 WeakPolarHBondContact CE1-O 3.44Å; F297-A329 HydrophobicContact CD1-CB 3.8Å; F297-A329 HydrophobicContact CE1-CB 3.93Å; F297-S415 WeakPolarHBondContact CE2-OG 3.39Å; F297-S415 VanDerWaalsContact CZ-CB 3.44Å; F297-C416 WeakPolarHBondContact CZ-O 3.41Å; F297-W426 HydrophobicContact CB-CZ2 4.38Å
298H98.1Very high94.8Very high9 Ų926 Ų264%0.04214%0.143CC..EExtended strand (participates in β ladder)trans-129.5143-178.3-62.6-35.9000111.5L289 A290 N295 L300 V315 A317 S318L289-H298 CarbonylContact C-O 3.55Å; L289-H298 WeakPolarHBondContact CA-O 3.34Å; A290-H298 PolarHBondContact N-O 2.83Å; A290-H298 PolarHBondContact O-N 3.19Å; N295-H298 PolarHBondContact ND2-NE2 3.08Å; N295-H298 PolarHBondContact O-CE1 3.23Å; N295-H298 PolarHBondContact O-NE2 3.3Å; H298-L300 HydrophobicContact CB-CD1 4.13Å; H298-V315 HydrophobicContact CB-CG1 4.12Å; H298-V315 HydrophobicContact CB-CG2 4.44Å; H298-A317 WeakPolarHBondContact CA-O 3.2Å; H298-S318 PolarHBondContact CE1-OG 3.22Å; H298-S318 WeakPolarHBondContact ND1-CB 3.32Å; H298-S318 PolarHBondContact ND1-OG 3.2Å
299I98.4Very high93.5Very high1 Ų130.5 Ų30.51%0.00518%0.175CC..EExtended strand (participates in β ladder)trans-107.5116.6169.5-59.1170.4000107L287 L288 L289 V315 V316 A317 W331 L413 W426 W428L287-I299 HydrophobicContact CD2-CG2 4.03Å; L288-I299 CarbonylContact O-C 3.53Å; L288-I299 WeakPolarHBondContact O-CA 3.42Å; L289-I299 HydrophobicContact CD1-CG1 3.98Å; I299-V315 CarbonylContact O-C 3.43Å; I299-V315 WeakPolarHBondContact O-CA 3.18Å; I299-V316 HydrophobicContact CB-CG2 4.08Å; I299-V316 HydrophobicContact CG2-CG2 3.66Å; I299-V316 VanDerWaalsContact O-CG2 3.3Å; I299-V316 WeakPolarHBondContact O-CG2 3.46Å; I299-V316 PolarHBondContact O-N 3.23Å; I299-A317 HydrophobicContact CB-CB 4.22Å; I299-A317 HydrophobicContact CD1-CB 4.08Å; I299-A317 HydrophobicContact CG1-CB 4.44Å; I299-A317 PolarHBondContact N-O 3.31Å; I299-A317 PolarHBondContact O-N 3.34Å; I299-W331 HydrophobicContact CB-CH2 4.42Å; I299-W331 HydrophobicContact CD1-CH2 3.58Å; I299-W331 HydrophobicContact CD1-CZ3 4.04Å; I299-W331 HydrophobicContact CG1-CH2 3.75Å; I299-W331 HydrophobicContact CG1-CZ2 4.27Å; I299-W331 HydrophobicContact CG2-CH2 3.79Å; I299-W331 HydrophobicContact CG2-CZ2 4.2Å; I299-L413 HydrophobicContact CD1-CD2 4.33Å; I299-W426 HydrophobicContact CD1-CH2 3.98Å; I299-W426 HydrophobicContact CD1-CZ3 4.26Å; I299-W426 HydrophobicContact CG1-CH2 4.48Å; I299-W428 HydrophobicContact CD1-CB 4.13Å; I299-W428 HydrophobicContact CD1-CD2 3.47Å; I299-W428 VanDerWaalsContact CD1-CD2 3.47Å; I299-W428 HydrophobicContact CD1-CE3 3.53Å; I299-W428 HydrophobicContact CD1-CG 3.77Å; I299-W428 HydrophobicContact CD1-CZ3 4.1Å; I299-W428 HydrophobicContact CG2-CH2 3.92Å; I299-W428 HydrophobicContact CG2-CZ2 4.33Å; I299-W428 HydrophobicContact CG2-CZ3 4.08Å
300L98.1Very high92.3Very high0 Ų031.7 Ų31.70%019%0.187CC..EExtended strand (participates in β ladder)trans-98.8143.7178.5-63.284.7000110V271 L287 L288 A290 H298 C313 P314 V315V271-L300 HydrophobicContact CG1-CD2 4.07Å; L287-L300 WeakPolarHBondContact CA-O 3.1Å; L288-L300 HydrophobicContact CB-CB 4.42Å; L288-L300 PolarHBondContact N-O 3Å; L288-L300 PolarHBondContact O-N 2.97Å; A290-L300 HydrophobicContact CB-CD1 3.78Å; H298-L300 HydrophobicContact CB-CD1 4.13Å; L300-C313 HydrophobicContact CB-CB 4.11Å; L300-C313 HydrophobicContact CD2-CB 3.99Å; L300-P314 WeakPolarHBondContact CA-O 3.49Å; L300-V315 HydrophobicContact CG-CG2 4.39Å
301H96.1Very high91.7Very high6 Ų633.8 Ų33.83%0.02821%0.209CC..EExtended strand (participates in β ladder)trans-107.1106.2172.4-173.9-97.6000110.7Y286 L287 Q303 P314 V316 W430Y286-H301 CarbonylContact O-C 3.59Å; Y286-H301 WeakPolarHBondContact O-CA 3.46Å; L287-H301 HydrophobicContact CD2-CB 4.38Å; H301-Q303 WeakPolarHBondContact CE1-CB 3.23Å; H301-Q303 PolarHBondContact CE1-OE1 2.88Å; H301-Q303 VanDerWaalsContact CE1-OE1 3.3Å; H301-P314 HydrophobicContact CB-CG 4.43Å; H301-P314 PolarHBondContact N-O 2.91Å; H301-P314 VanDerWaalsContact O-CD 3.29Å; H301-P314 WeakPolarHBondContact O-CD 3.43Å; H301-V316 HydrophobicContact CB-CG1 3.58Å; H301-V316 HydrophobicContact CB-CG2 4.5Å; H301-W430 AromaticContact CD2-CH2 3.87Å
302C97.1Very high91.4Very high0 Ų036.6 Ų36.60%023%0.232CC..  trans-923.6-165-60.70000115.1L256 W280 Y286 Q304 A305 L306 C313L256-C302 HydrophobicContact CD1-CB 3.68Å; W280-C302 HydrophobicContact CH2-CB 3.85Å; W280-C302 HydrophobicContact CZ3-CB 3.91Å; Y286-C302 PolarHBondContact O-N 3.12Å; C302-Q304 PolarHBondContact O-N 2.88Å; C302-A305 PolarHBondContact O-N 3.07Å; C302-L306 HydrophobicContact CB-CD1 3.82Å; C302-L306 HydrophobicContact CB-CG 4.24Å; C302-L306 VanDerWaalsContact O-CG 3.29Å; C302-L306 WeakPolarHBondContact O-CG 3.23Å; C302-L306 PolarHBondContact O-N 2.91Å; C302-L306 VanDerWaalsContact O-N 3.12Å; C302-C313 VanDerWaalsContact SG-SG 3.62Å
303Q94.3Very high91.2Very high37 Ų3737 Ų3717%0.17324%0.235CC..Hα-helixtrans-54.4-47.9-172.4-175178.24.200113.3Y286 H301 A305 L306 E307Y286-Q303 HydrophobicContact CD1-CB 4.16Å; Y286-Q303 HydrophobicContact CD2-CB 3.76Å; Y286-Q303 HydrophobicContact CD2-CG 3.81Å; Y286-Q303 HydrophobicContact CE1-CG 4.43Å; Y286-Q303 HydrophobicContact CE2-CB 4.16Å; Y286-Q303 HydrophobicContact CE2-CG 3.7Å; Y286-Q303 HydrophobicContact CG-CB 3.76Å; Y286-Q303 HydrophobicContact CG-CG 4.23Å; H301-Q303 WeakPolarHBondContact CE1-CB 3.23Å; H301-Q303 PolarHBondContact CE1-OE1 2.88Å; H301-Q303 VanDerWaalsContact CE1-OE1 3.3Å; Q303-A305 PolarHBondContact O-N 3.22Å; Q303-L306 PolarHBondContact O-N 3.11Å; Q303-E307 HydrophobicContact CG-CG 4.1Å; Q303-E307 VanDerWaalsContact CG-OE2 3.26Å; Q303-E307 WeakPolarHBondContact CG-OE2 3.45Å; Q303-E307 PolarHBondContact NE2-OE1 2.95Å; Q303-E307 PolarHBondContact NE2-OE2 3.35Å; Q303-E307 WeakPolarHBondContact O-CB 3.14Å; Q303-E307 PolarHBondContact O-N 3.15Å
304Q91.5Very high91.2Very high68 Ų6838.4 Ų38.432%0.31825%0.245SC..Hα-helixtrans-62.5-42.5-176-67.6178.3-2.600112.6C302 L306 S309 G310C302-Q304 PolarHBondContact O-N 2.88Å; Q304-L306 VanDerWaalsContact C-N 3.33Å; Q304-S309 PolarHBondContact O-N 3.42Å; Q304-S309 PolarHBondContact O-OG 3.46Å; Q304-G310 PolarHBondContact O-N 2.94Å
305A93.7Very high91.3Very high2 Ų235.2 Ų35.22%0.01723%0.234CC..Hα-helixtrans-66.4-36.5177.200000111.8L256 C302 Q303L256-A305 HydrophobicContact CD1-CB 3.84Å; C302-A305 PolarHBondContact O-N 3.07Å; Q303-A305 PolarHBondContact O-N 3.22Å
306L93.4Very high91.3Very high28 Ų2833.8 Ų33.815%0.14723%0.228CC..Hα-helixtrans-84.3-29.3-175.1-64.1177.6000114L241 I244 L256 L266 W280 Y286 C302 Q303 Q304L241-L306 HydrophobicContact CD1-CD1 4.12Å; I244-L306 HydrophobicContact CB-CD2 4.47Å; I244-L306 HydrophobicContact CD1-CD2 3.88Å; I244-L306 HydrophobicContact CG1-CD2 4.13Å; I244-L306 HydrophobicContact CG2-CD1 4.16Å; I244-L306 HydrophobicContact CG2-CD2 3.5Å; I244-L306 HydrophobicContact CG2-CG 4.5Å; L256-L306 HydrophobicContact CB-CD2 4.29Å; L256-L306 HydrophobicContact CD1-CD2 3.86Å; L256-L306 HydrophobicContact CD1-CG 3.99Å; L266-L306 HydrophobicContact CD1-CD2 3.89Å; W280-L306 HydrophobicContact CH2-CD1 3.95Å; W280-L306 HydrophobicContact CZ3-CD1 4.41Å; Y286-L306 HydrophobicContact CD1-CD1 3.86Å; Y286-L306 HydrophobicContact CE1-CB 4.26Å; Y286-L306 HydrophobicContact CE1-CD1 4.21Å; C302-L306 HydrophobicContact CB-CD1 3.82Å; C302-L306 HydrophobicContact CB-CG 4.24Å; C302-L306 VanDerWaalsContact O-CG 3.29Å; C302-L306 WeakPolarHBondContact O-CG 3.23Å; C302-L306 PolarHBondContact O-N 2.91Å; C302-L306 VanDerWaalsContact O-N 3.12Å; Q303-L306 PolarHBondContact O-N 3.11Å; Q304-L306 VanDerWaalsContact C-N 3.33Å
307E89.6Confident91.3Very high108 Ų10833.5 Ų33.551%0.50523%0.228SC..THydrogen-bonded Turntrans-92.44.1-178.7-67.4-178.5171.400114Y286 Q303Y286-E307 WeakPolarHBondContact CE2-OE1 3.36Å; Y286-E307 PolarHBondContact OH-OE1 3.43Å; Q303-E307 HydrophobicContact CG-CG 4.1Å; Q303-E307 VanDerWaalsContact CG-OE2 3.26Å; Q303-E307 WeakPolarHBondContact CG-OE2 3.45Å; Q303-E307 PolarHBondContact NE2-OE1 2.95Å; Q303-E307 PolarHBondContact NE2-OE2 3.35Å; Q303-E307 WeakPolarHBondContact O-CB 3.14Å; Q303-E307 PolarHBondContact O-N 3.15Å
308G70.7Confident91.2Very high68 Ų6835.4 Ų35.470%0.70124%0.241SC*.THydrogen-bonded Turntrans102.15.6164.900000116.6
309S72.4Confident91.1Very high96 Ų9635 Ų3567%0.67124%0.239SC*.SBendtrans-76-16.3165.440000112.3Q304Q304-S309 PolarHBondContact O-N 3.42Å; Q304-S309 PolarHBondContact O-OG 3.46Å
310G73Confident90.5Very high26 Ų2640.1 Ų40.127%0.26827%0.265SS..  trans63.6-174-174.800000112.2Q304Q304-G310 PolarHBondContact O-N 2.94Å
311G85.2Confident89.1Confident45 Ų4545.2 Ų45.246%0.46429%0.292SS..SBendtrans98.7-173.717400000114.7G267G267-G311 WeakPolarHBondContact CA-O 3.31Å
312A92Very high87.7Confident59 Ų5945.7 Ų45.749%0.48829%0.294SS..PPolyproline II helixtrans-76.9138.2-177.400000111Q268 P314Q268-A312 VanDerWaalsContact O-CA 3.3Å; Q268-A312 WeakPolarHBondContact O-CA 3.48Å; Q268-A312 WeakPolarHBondContact O-CB 3.39Å; A312-P314 WeakPolarHBondContact O-CD 2.99Å
313C95.1Very high86.5Confident8 Ų854.1 Ų54.15%0.05434%0.339CS..PPolyproline II helixtrans-73.2117.6170.4-54.70000109.2L256 S269 L300 C302L256-C313 WeakPolarHBondContact CD1-SG 3.29Å; S269-C313 WeakPolarHBondContact OG-CA 3.21Å; S269-C313 WeakPolarHBondContact OG-CB 3.49Å; S269-C313 PolarHBondContact OG-N 3.22Å; S269-C313 PolarHBondContact OG-O 3.45Å; L300-C313 HydrophobicContact CB-CB 4.11Å; L300-C313 HydrophobicContact CD2-CB 3.99Å; C302-C313 VanDerWaalsContact SG-SG 3.62Å
314P94.4Very high86.4Confident40 Ų4053 Ų5326%0.2634%0.336SS..PPolyproline II helixtrans-64.6142.2176.725.4-35.9000111.8L300 H301 A312L300-P314 WeakPolarHBondContact CA-O 3.49Å; H301-P314 HydrophobicContact CB-CG 4.43Å; H301-P314 PolarHBondContact N-O 2.91Å; H301-P314 VanDerWaalsContact O-CD 3.29Å; H301-P314 WeakPolarHBondContact O-CD 3.43Å; A312-P314 WeakPolarHBondContact O-CD 2.99Å
315V95.6Very high86.5Confident67 Ų6750.7 Ų50.741%0.40633%0.325SS..EExtended strand (participates in β ladder)trans-77.4120.2168.6179.10000108.5H298 I299 L300 A317H298-V315 HydrophobicContact CB-CG1 4.12Å; H298-V315 HydrophobicContact CB-CG2 4.44Å; I299-V315 CarbonylContact O-C 3.43Å; I299-V315 WeakPolarHBondContact O-CA 3.18Å; L300-V315 HydrophobicContact CG-CG2 4.39Å; V315-A317 VanDerWaalsContact CG1-O 3.28Å; V315-A317 WeakPolarHBondContact CG1-O 3.33Å
316V95.6Very high86.6Confident26 Ų2650.6 Ų50.616%0.15832%0.324CS..EExtended strand (participates in β ladder)trans-97-18.2178.8-65.60000112.9S5 L287 I299 H301 W428S5-V316 VanDerWaalsContact CB-O 3.23Å; S5-V316 WeakPolarHBondContact CB-O 3.32Å; S5-V316 PolarHBondContact OG-O 2.98Å; L287-V316 HydrophobicContact CD2-CG2 4.18Å; I299-V316 HydrophobicContact CB-CG2 4.08Å; I299-V316 HydrophobicContact CG2-CG2 3.66Å; I299-V316 VanDerWaalsContact O-CG2 3.3Å; I299-V316 WeakPolarHBondContact O-CG2 3.46Å; I299-V316 PolarHBondContact O-N 3.23Å; H301-V316 HydrophobicContact CB-CG1 3.58Å; H301-V316 HydrophobicContact CB-CG2 4.5Å; V316-W428 HydrophobicContact CB-CZ2 4.49Å; V316-W428 HydrophobicContact CG2-CH2 4.08Å; V316-W428 HydrophobicContact CG2-CZ2 3.75Å
317A95.5Very high86.7Confident9 Ų950.5 Ų50.57%0.07432%0.322CS..EExtended strand (participates in β ladder)trans-157151.1172.800000111.1S5 T7 H298 I299 V315 W428S5-A317 WeakPolarHBondContact OG-CB 3.49Å; T7-A317 HydrophobicContact CG2-CB 4.21Å; H298-A317 WeakPolarHBondContact CA-O 3.2Å; I299-A317 HydrophobicContact CB-CB 4.22Å; I299-A317 HydrophobicContact CD1-CB 4.08Å; I299-A317 HydrophobicContact CG1-CB 4.44Å; I299-A317 PolarHBondContact N-O 3.31Å; I299-A317 PolarHBondContact O-N 3.34Å; V315-A317 VanDerWaalsContact CG1-O 3.28Å; V315-A317 WeakPolarHBondContact CG1-O 3.33Å; A317-W428 HydrophobicContact CB-CG 4.35Å; A317-W428 HydrophobicContact CB-CZ2 4.47Å; A317-W428 VanDerWaalsContact CB-NE1 3.34Å
318S96.1Very high87.1Confident40 Ų4045.4 Ų45.428%0.2830%0.299SS..EExtended strand (participates in β ladder)trans-130.1141.9169.3-51.20000109.2T7 F297 H298T7-S318 PolarHBondContact OG1-O 2.89Å; F297-S318 CarbonylContact O-C 3.56Å; F297-S318 VanDerWaalsContact O-CA 3.28Å; F297-S318 WeakPolarHBondContact O-CA 3.19Å; H298-S318 PolarHBondContact CE1-OG 3.22Å; H298-S318 WeakPolarHBondContact ND1-CB 3.32Å; H298-S318 PolarHBondContact ND1-OG 3.2Å
319Y95Very high88.4Confident1 Ų142.2 Ų42.20%0.00427%0.266CS..EExtended strand (participates in β ladder)trans-110.987.7169.9-177-99.8000107.5S9 D296 F297 L321 H424 W426S9-Y319 WeakPolarHBondContact CB-OH 3.42Å; S9-Y319 PolarHBondContact OG-OH 2.81Å; D296-Y319 WeakPolarHBondContact CB-O 3.44Å; F297-Y319 HydrophobicContact CD2-CD1 4.06Å; F297-Y319 PolarHBondContact O-N 3.41Å; Y319-L321 HydrophobicContact CD2-CD1 4.21Å; Y319-L321 HydrophobicContact CE1-CB 4.16Å; Y319-L321 HydrophobicContact CE1-CD1 4.21Å; Y319-L321 HydrophobicContact CE2-CD1 3.49Å; Y319-L321 VanDerWaalsContact CE2-CD1 3.49Å; Y319-L321 HydrophobicContact CE2-CG 4.38Å; Y319-H424 HydrophobicContact CE1-CB 4Å; Y319-H424 PolarHBondContact OH-ND1 2.99Å; Y319-W426 HydrophobicContact CD1-CD2 4.24Å; Y319-W426 HydrophobicContact CD1-CG 4.27Å; Y319-W426 AromaticContact CD1-NE1 3.92Å; Y319-W426 HydrophobicContact CD2-CB 3.99Å; Y319-W426 AromaticContact CD2-CD2 3.59Å; Y319-W426 HydrophobicContact CD2-CD2 3.59Å; Y319-W426 AromaticContact CD2-CE3 3.7Å; Y319-W426 HydrophobicContact CD2-CE3 3.7Å; Y319-W426 AromaticContact CD2-CG 3.75Å; Y319-W426 HydrophobicContact CD2-CG 3.75Å; Y319-W426 HydrophobicContact CD2-CZ3 4.34Å; Y319-W426 AromaticContact CE1-CD1 3.87Å; Y319-W426 HydrophobicContact CE1-CG 4.14Å; Y319-W426 HydrophobicContact CE2-CB 3.41Å; Y319-W426 VanDerWaalsContact CE2-CB 3.41Å; Y319-W426 AromaticContact CE2-CD2 3.95Å; Y319-W426 HydrophobicContact CE2-CD2 3.95Å; Y319-W426 HydrophobicContact CE2-CE3 4.34Å; Y319-W426 AromaticContact CE2-CG 3.57Å; Y319-W426 HydrophobicContact CE2-CG 3.57Å; Y319-W426 AromaticContact CG-CD2 3.72Å; Y319-W426 HydrophobicContact CG-CD2 3.72Å; Y319-W426 AromaticContact CG-CE2 3.79Å; Y319-W426 HydrophobicContact CG-CE3 4.01Å; Y319-W426 HydrophobicContact CG-CG 4.08Å; Y319-W426 HydrophobicContact CG-CH2 4.41Å; Y319-W426 HydrophobicContact CG-CZ2 4.15Å; Y319-W426 HydrophobicContact CG-CZ3 4.34Å; Y319-W426 AromaticContact CZ-CD1 3.86Å; Y319-W426 AromaticContact CZ-CG 3.76Å
320I86.8Confident89.7Confident108 Ų10838.2 Ų38.255%0.55424%0.237SC*.  trans-101.491.8-173.8-53.3173.1000107.3D296D296-I320 HydrophobicContact CB-CG1 4.49Å; D296-I320 WeakPolarHBondContact OD1-CA 3.4Å
321L68.4Low90.9Very high108 Ų10837.3 Ų37.357%0.56523%0.226SC*.  trans-142.3-2.6-175.3-78.8-177.1000114.2D296 Y319D296-L321 PolarHBondContact OD1-N 2.72Å; Y319-L321 HydrophobicContact CD2-CD1 4.21Å; Y319-L321 HydrophobicContact CE1-CB 4.16Å; Y319-L321 HydrophobicContact CE1-CD1 4.21Å; Y319-L321 HydrophobicContact CE2-CD1 3.49Å; Y319-L321 VanDerWaalsContact CE2-CD1 3.49Å; Y319-L321 HydrophobicContact CE2-CG 4.38Å
322H67.4Low91.5Very high15 Ų1535.6 Ų35.67%0.06921%0.206CC..  trans-109.8150.9-179.956.475.6000112.7D296 F297 S324 A326 S417D296-H322 VanDerWaalsContact CA-CE1 3.41Å; D296-H322 WeakPolarHBondContact CA-CE1 3.5Å; D296-H322 WeakPolarHBondContact CA-NE2 3.17Å; D296-H322 WeakPolarHBondContact CB-NE2 3.09Å; D296-H322 IonicContact OD1-CD2 2.8Å; D296-H322 PolarHBondContact OD1-CD2 3.07Å; D296-H322 IonicContact OD1-CE1 3.74Å; D296-H322 PolarHBondContact OD1-CE1 3.44Å; D296-H322 IonicContact OD1-CG 3.62Å; D296-H322 VanDerWaalsContact OD1-CG 3.23Å; D296-H322 PolarHBondContact OD1-N 3.26Å; D296-H322 IonicContact OD1-ND1 3.22Å; D296-H322 PolarHBondContact OD1-ND1 3.09Å; D296-H322 IonicContact OD1-NE2 3.79Å; D296-H322 PolarHBondContact OD1-NE2 3.23Å; D296-H322 VanDerWaalsContact OD1-NE2 3.12Å; D296-H322 IonicContact OD2-CE1 2.7Å; F297-H322 AromaticContact CD2-NE2 3.74Å; F297-H322 AromaticContact CE2-CD2 3.44Å; F297-H322 VanDerWaalsContact CE2-CD2 3.44Å; F297-H322 WeakPolarHBondContact CE2-CD2 3.42Å; F297-H322 AromaticContact CE2-NE2 3.3Å; F297-H322 VanDerWaalsContact CE2-NE2 3.3Å; F297-H322 WeakPolarHBondContact CE2-NE2 3.11Å; F297-H322 AromaticContact CZ-NE2 3.97Å; H322-S324 VanDerWaalsContact C-N 3.28Å; H322-S324 PolarHBondContact CE1-O 2.78Å; H322-S324 VanDerWaalsContact CE1-O 3.25Å; H322-S324 PolarHBondContact ND1-O 3.19Å; H322-A326 WeakPolarHBondContact NE2-CB 3.47Å; H322-S417 WeakPolarHBondContact CB-OG 3.28Å
323N71.9Confident91.6Very high177 Ų17736.3 Ų36.395%0.94720%0.196SC*.SBendtrans-100.826.5169.4-61.7-56.9000110.7
324S91Very high91.5Very high15 Ų1537.3 Ų37.311%0.10520%0.202CC..SBendtrans-133.9-173-167.4-169.60000111.2H322 S417 F418 Y419 D420H322-S324 VanDerWaalsContact C-N 3.28Å; H322-S324 PolarHBondContact CE1-O 2.78Å; H322-S324 VanDerWaalsContact CE1-O 3.25Å; H322-S324 PolarHBondContact ND1-O 3.19Å; S324-S417 WeakPolarHBondContact CB-OG 3.3Å; S324-F418 PolarHBondContact OG-N 2.95Å; S324-Y419 WeakPolarHBondContact OG-CA 3.44Å; S324-Y419 WeakPolarHBondContact OG-CB 3.38Å; S324-Y419 PolarHBondContact OG-N 3.17Å; S324-D420 WeakPolarHBondContact CB-OD1 3.44Å; S324-D420 PolarHBondContact OG-N 3.24Å; S324-D420 PolarHBondContact OG-OD1 3.02Å
325L93.6Very high91.1Very high18 Ų1839 Ų399%0.09422%0.215CC..  trans-84.3133.1175.8-54.7-177.7000112.5M293 H294 Y327 F418 Y419M293-L325 HydrophobicContact CB-CD2 4.41Å; M293-L325 HydrophobicContact CE-CD1 4Å; M293-L325 WeakPolarHBondContact O-CA 3.43Å; M293-L325 WeakPolarHBondContact O-CD2 3.1Å; H294-L325 WeakPolarHBondContact CE1-CD2 3.47Å; H294-L325 VanDerWaalsContact ND1-CD2 3.3Å; H294-L325 WeakPolarHBondContact ND1-CD2 3.43Å; L325-Y327 HydrophobicContact CB-CD2 3.76Å; L325-Y327 HydrophobicContact CB-CE2 3.61Å; L325-Y327 HydrophobicContact CD1-CE2 3.8Å; L325-Y327 HydrophobicContact CG-CE2 4.36Å; L325-F418 HydrophobicContact CB-CB 4.13Å; L325-F418 PolarHBondContact O-N 2.92Å; L325-Y419 HydrophobicContact CD1-CD2 4.18Å; L325-Y419 HydrophobicContact CD1-CE2 3.43Å; L325-Y419 VanDerWaalsContact CD1-CE2 3.43Å; L325-Y419 HydrophobicContact CG-CD2 3.91Å; L325-Y419 HydrophobicContact CG-CE2 3.63Å
326A96.3Very high90.5Very high0 Ų036.9 Ų36.90%020%0.201CC..EExtended strand (participates in β ladder)trans-81.9115.9171.400000111.1A291 C292 M293 F297 H322A291-A326 HydrophobicContact CB-CB 4.28Å; C292-A326 WeakPolarHBondContact O-CB 3.33Å; M293-A326 WeakPolarHBondContact CA-O 3.3Å; M293-A326 PolarHBondContact O-N 2.83Å; M293-A326 VanDerWaalsContact O-N 3.08Å; F297-A326 HydrophobicContact CD1-CB 4.23Å; F297-A326 HydrophobicContact CE1-CB 3.68Å; F297-A326 HydrophobicContact CE2-CB 4.12Å; F297-A326 HydrophobicContact CZ-CB 3.6Å; H322-A326 WeakPolarHBondContact NE2-CB 3.47Å
327Y95.8Very high89.3Confident26 Ų2642.2 Ų42.210%0.10222%0.224CC..EExtended strand (participates in β ladder)trans-117-83.8-178.9-91.5-116.6000111.6D20 W276 R277 A291 M293 L325 C416 F418D20-Y327 VanDerWaalsContact O-CB 3.27Å; D20-Y327 WeakPolarHBondContact O-CB 3.3Å; D20-Y327 WeakPolarHBondContact OD1-CD1 3.2Å; W276-Y327 AromaticContact CD1-CD1 3.46Å; W276-Y327 VanDerWaalsContact CD1-CD1 3.46Å; W276-Y327 AromaticContact CD1-CG 3.8Å; W276-Y327 HydrophobicContact CD2-CD1 4.03Å; W276-Y327 AromaticContact CD2-CE1 3.86Å; W276-Y327 HydrophobicContact CD2-CE1 3.86Å; W276-Y327 AromaticContact CE2-CD1 3.46Å; W276-Y327 VanDerWaalsContact CE2-CD1 3.46Å; W276-Y327 AromaticContact CE2-CE1 3.32Å; W276-Y327 HydrophobicContact CG-CD1 4.02Å; W276-Y327 HydrophobicContact CG-CE1 4.29Å; W276-Y327 HydrophobicContact CG-CG 4.27Å; W276-Y327 HydrophobicContact CH2-CE1 4.21Å; W276-Y327 HydrophobicContact CZ2-CD1 4.03Å; W276-Y327 AromaticContact CZ2-CE1 3.5Å; W276-Y327 HydrophobicContact CZ2-CE1 3.5Å; W276-Y327 VanDerWaalsContact CZ2-CE1 3.5Å; W276-Y327 AromaticContact NE1-CD1 3.07Å; W276-Y327 AromaticContact NE1-CE1 3.5Å; W276-Y327 AromaticContact NE1-CG 3.9Å; R277-Y327 VanDerWaalsContact CB-O 3.26Å; R277-Y327 WeakPolarHBondContact CB-O 3.28Å; A291-Y327 WeakPolarHBondContact CB-O 3.48Å; M293-Y327 HydrophobicContact CE-CE2 3.87Å; M293-Y327 WeakPolarHBondContact CE-OH 3.3Å; M293-Y327 HydrophobicContact CG-CE2 4.23Å; L325-Y327 HydrophobicContact CB-CD2 3.76Å; L325-Y327 HydrophobicContact CB-CE2 3.61Å; L325-Y327 HydrophobicContact CD1-CE2 3.8Å; L325-Y327 HydrophobicContact CG-CE2 4.36Å; Y327-C416 PolarHBondContact N-O 2.74Å; Y327-C416 VanDerWaalsContact N-O 3.17Å; Y327-F418 HydrophobicContact CD1-CD2 4.33Å; Y327-F418 HydrophobicContact CD2-CB 3.99Å; Y327-F418 HydrophobicContact CD2-CD2 4.28Å; Y327-F418 HydrophobicContact CD2-CG 4.31Å; Y327-F418 HydrophobicContact CE2-CB 4.37Å; Y327-F418 HydrophobicContact CE2-CD2 4.44Å; Y327-F418 HydrophobicContact CE2-CG 4.37Å; Y327-F418 HydrophobicContact CG-CD2 4.24Å
328G97.4Very high86.9Confident1 Ų147.7 Ų47.71%0.0125%0.252CS..EExtended strand (participates in β ladder)trans-74.8140.8-178.200000112.4D20 F297 S415 C416D20-G328 WeakPolarHBondContact O-CA 3.48Å; D20-G328 PolarHBondContact O-N 3.36Å; F297-G328 WeakPolarHBondContact CE1-O 3.44Å; G328-S415 CarbonylContact O-C 3.56Å; G328-S415 WeakPolarHBondContact O-CA 3.44Å; G328-C416 PolarHBondContact O-N 3.41Å
329A98.4Very high84Confident1 Ų151.4 Ų51.41%0.00828%0.276CS..EExtended strand (participates in β ladder)trans-158.6134.2173.200000110.5K279 L289 A291 F297 A414K279-A329 WeakPolarHBondContact CG-O 3.48Å; L289-A329 HydrophobicContact CD2-CB 3.67Å; L289-A329 HydrophobicContact CG-CB 4.04Å; A291-A329 HydrophobicContact CB-CB 4.07Å; F297-A329 HydrophobicContact CD1-CB 3.8Å; F297-A329 HydrophobicContact CE1-CB 3.93Å; A329-A414 WeakPolarHBondContact CA-O 3.46Å
330D98.8Very high80.9Confident13 Ų1355.8 Ų55.87%0.0731%0.312CS..EExtended strand (participates in β ladder)trans-152.4156.1177.9-163.630.5000113.7V22 E23 W24 K279 L413 A414V22-D330 WeakPolarHBondContact O-CB 3.06Å; E23-D330 WeakPolarHBondContact CA-OD2 3.32Å; W24-D330 PolarHBondContact N-OD2 3.2Å; K279-D330 IonicContact NZ-OD1 2.85Å; D330-L413 WeakPolarHBondContact O-CA 3.29Å; D330-A414 PolarHBondContact N-O 2.86Å; D330-A414 PolarHBondContact O-N 2.83Å; D330-A414 VanDerWaalsContact O-N 3.08Å
331W98.4Very high78.6Confident7 Ų756.3 Ų56.33%0.02732%0.322CS..EExtended strand (participates in β ladder)trans-92.9133.2178.2-58.497000111.1W24 K279 H281 P282 L289 I299 C411 L413 W428W24-W331 VanDerWaalsContact CD1-C 3.42Å; K279-W331 PolarHBondContact O-NE1 3.17Å; H281-W331 HydrophobicContact CB-CZ2 4.38Å; H281-W331 AromaticContact CD2-CD2 3.66Å; H281-W331 AromaticContact CD2-CE2 3.97Å; H281-W331 AromaticContact CD2-CE3 3.46Å; H281-W331 VanDerWaalsContact CD2-CE3 3.46Å; H281-W331 AromaticContact CD2-CH2 3.91Å; H281-W331 AromaticContact CD2-CZ3 3.59Å; H281-W331 AromaticContact NE2-CE3 3.99Å; P282-W331 VanDerWaalsContact CD-CB 3.46Å; P282-W331 HydrophobicContact CG-CB 3.98Å; L289-W331 HydrophobicContact CB-CZ2 3.56Å; L289-W331 VanDerWaalsContact CB-NE1 3.31Å; L289-W331 HydrophobicContact CD2-CD2 4.48Å; I299-W331 HydrophobicContact CB-CH2 4.42Å; I299-W331 HydrophobicContact CD1-CH2 3.58Å; I299-W331 HydrophobicContact CD1-CZ3 4.04Å; I299-W331 HydrophobicContact CG1-CH2 3.75Å; I299-W331 HydrophobicContact CG1-CZ2 4.27Å; I299-W331 HydrophobicContact CG2-CH2 3.79Å; I299-W331 HydrophobicContact CG2-CZ2 4.2Å; W331-C411 HydrophobicContact CE3-CB 4Å; W331-C411 HydrophobicContact CZ3-CB 3.81Å; W331-L413 HydrophobicContact CD2-CD2 3.94Å; W331-L413 HydrophobicContact CD2-CG 4.47Å; W331-L413 HydrophobicContact CE3-CD1 4.21Å; W331-L413 HydrophobicContact CE3-CD2 3.42Å; W331-L413 VanDerWaalsContact CE3-CD2 3.42Å; W331-L413 HydrophobicContact CE3-CG 3.69Å; W331-L413 HydrophobicContact CH2-CD2 4.02Å; W331-L413 HydrophobicContact CZ2-CD2 4.47Å; W331-L413 HydrophobicContact CZ3-CD1 4.07Å; W331-L413 HydrophobicContact CZ3-CD2 3.47Å; W331-L413 VanDerWaalsContact CZ3-CD2 3.47Å; W331-L413 HydrophobicContact CZ3-CG 3.96Å; W331-W428 HydrophobicContact CH2-CE3 4.13Å; W331-W428 HydrophobicContact CH2-CZ3 4.06Å; W331-W428 AromaticContact CZ3-CE3 3.96Å; W331-W428 HydrophobicContact CZ3-CE3 3.96Å; W331-W428 HydrophobicContact CZ3-CZ3 4.2Å
332S97.3Very high76.8Confident8 Ų860.4 Ų60.46%0.05634%0.338CS..  trans-79.7152.3167.4-173.10000111.4H31 V334 L412H31-S332 PolarHBondContact O-OG 2.98Å; S332-V334 WeakPolarHBondContact OG-CB 3.4Å; S332-V334 WeakPolarHBondContact OG-CG2 3.28Å; S332-V334 PolarHBondContact OG-N 3.47Å; S332-V334 VanDerWaalsContact OG-N 3.11Å; S332-L412 WeakPolarHBondContact CB-O 3.3Å; S332-L412 PolarHBondContact N-O 3.15Å
333R95.6Very high74.9Confident75 Ų7565 Ų6528%0.28337%0.372SS..  trans-98.27.1169.5-61.6-179.3-172.3-90.1-4.3112.8H31 P282 S335H31-R333 HydrophobicContact CB-CB 4.15Å; H31-R333 PolarHBondContact ND1-O 2.85Å; P282-R333 HydrophobicContact CB-CG 3.82Å; P282-R333 HydrophobicContact CG-CG 4.2Å; P282-R333 PolarHBondContact O-NH1 3.11Å; R333-S335 PolarHBondContact O-N 3.31Å
334V93Very high73.1Confident29 Ų2962 Ų6218%0.17636%0.362CS..  trans-66.9124.7173.4173.50000109.2H31 D32 F63 S332 L336 L412H31-V334 HydrophobicContact CB-CG2 4.06Å; H31-V334 WeakPolarHBondContact O-CG2 3.44Å; D32-V334 HydrophobicContact CB-CG2 4.21Å; F63-V334 HydrophobicContact CD1-CG1 4.46Å; F63-V334 HydrophobicContact CE1-CG1 4.39Å; S332-V334 WeakPolarHBondContact OG-CB 3.4Å; S332-V334 WeakPolarHBondContact OG-CG2 3.28Å; S332-V334 PolarHBondContact OG-N 3.47Å; S332-V334 VanDerWaalsContact OG-N 3.11Å; V334-L336 HydrophobicContact CG1-CD2 4.3Å; V334-L336 PolarHBondContact O-N 3.27Å; V334-L412 HydrophobicContact CB-CD2 4.35Å
335S86Confident70.4Confident74 Ų7467.3 Ų67.352%0.51740%0.396SS..  trans-70.1129.2170.4178.60000109.6R65 R333 E337R65-S335 PolarHBondContact NH1-O 3.3Å; R333-S335 PolarHBondContact O-N 3.31Å; S335-E337 PolarHBondContact OG-N 2.76Å
336L82Confident67.4Low23 Ų2371 Ų7112%0.1243%0.429CS..  trans-101.612.7174.5-65-174.4000113R65 V334 L412 R427R65-L336 PolarHBondContact NH2-O 3.19Å; V334-L336 HydrophobicContact CG1-CD2 4.3Å; V334-L336 PolarHBondContact O-N 3.27Å; L336-L412 HydrophobicContact CD1-CB 3.93Å; L336-L412 HydrophobicContact CD2-CB 4.45Å; L336-L412 HydrophobicContact CG-CB 4.28Å; L336-R427 HydrophobicContact CD1-CG 3.64Å
337E70.1Confident64.1Low138 Ų13877.8 Ų77.865%0.64547%0.471SS*.PPolyproline II helixtrans-75.8130.3171.8-65.6-177.9173.800109.7R65 S335R65-E337 PolarHBondContact NH1-O 2.9Å; R65-E337 PolarHBondContact NH2-O 2.93Å; S335-E337 PolarHBondContact OG-N 2.76Å
338D46.6Very low61Low125 Ų12584.2 Ų84.267%0.66850%0.502SS*.PPolyproline II helixtrans-73.2138.7173-69.3-28.5000108.8R65 A340R65-D338 IonicContact CZ-OD1 2.76Å; R65-D338 IonicContact NH2-OD1 3.34Å; R65-D338 PolarHBondContact NH2-OD1 3.2Å; D338-A340 PolarHBondContact O-N 3.1Å
339P34.8Very low57.7Low118 Ų11890.4 Ų90.477%0.76654%0.542SS*.PPolyproline II helixtrans-57.8125.4166.39.5-7.7000108.5P341P339-P341 VanDerWaalsContact O-CD 3.28Å; P339-P341 WeakPolarHBondContact O-CD 3.45Å; P339-P341 VanDerWaalsContact O-N 3.14Å
340A29.1Very low54.2Low93 Ų9398.8 Ų98.877%0.76958%0.578SS**PPolyproline II helixtrans-47.6117.3-172.700000112.3D338D338-A340 PolarHBondContact O-N 3.1Å
341P38.3Very low50.7Low118 Ų118107 Ų10777%0.76662%0.616SS**PPolyproline II helixtrans-83.9128.4175.826.8-25.3000110.9P339 S343P339-P341 VanDerWaalsContact O-CD 3.28Å; P339-P341 WeakPolarHBondContact O-CD 3.45Å; P339-P341 VanDerWaalsContact O-N 3.14Å; P341-S343 PolarHBondContact O-N 3.48Å
342H31Very low47.3Very low195 Ų195111.2 Ų111.290%0.90365%0.647SS**PPolyproline II helixtrans-58.9122.5162-67.2-79.6000109.6
343S28.6Very low43.9Very low111 Ų111118.6 Ų118.678%0.77669%0.685SS**PPolyproline II helixtrans-82.1158.4169.338.20000110.5P341P341-S343 PolarHBondContact O-N 3.48Å
344P34.3Very low40.6Very low115 Ų115119.9 Ų119.975%0.74771%0.712SS**  cis-147.3-158.540.341.3-19000114.9
345P33.9Very low37.5Very low126 Ų126127.1 Ų127.182%0.81874%0.744SS**  -117.1176.1-51.529.7-10.6000113.3
346A30.5Very low34.7Very low95 Ų95129.6 Ų129.679%0.78576%0.761SS**  trans-73162.4-16500000118.6
347T26.5Very low32.1Very low143 Ų143139 Ų13988%0.87779%0.794SS**  trans-151.2122.4147.911.10000110.9
348E30.8Very low30Very low160 Ų160135.8 Ų135.875%0.74880%0.799SS**  trans-72.1160.3170.1-67.4-169.6159.700111.8
349P27.3Very low29.1Very low132 Ų132137.9 Ų137.986%0.85780%0.804SS**  -139.3160.3113.823.6-3.6000116.2
350K25.1Very low28.8Very low176 Ų176139.9 Ų139.977%0.76581%0.808SS**  trans-84.7170.1-177.2-72.6175.2170.4175.80114.9
351E26.3Very low28.6Very low186 Ų186147.1 Ų147.187%0.86982%0.815SS**  trans96.1156.9155.8-60.8-173.3169.100117.7
352S25.5Very low28.1Very low96 Ų96148.6 Ų148.667%0.67182%0.815SS**  -160.2146.1-62.762.60000108
353L26.9Very low27.7Very low162 Ų162148.6 Ų148.685%0.84882%0.815SS**  trans48.9124.5153.1-70.2155.2000123
354A26.6Very low27.7Very low103 Ų103152.9 Ų152.985%0.85182%0.816SS**  -168.6133113.700000112.1
355Q28.3Very low27.3Very low181 Ų181155.5 Ų155.585%0.84682%0.818SS**  trans-84148.5174.8-72.7171.3-11.100111.4
356S26.8Very low27.2Very low125 Ų125154 Ų15487%0.87481%0.811SS**  trans-140.3119.4154.3176.30000109.3
357R27.1Very low27.2Very low220 Ų220152.8 Ų152.883%0.8380%0.795SS**  trans-87.4131.6175.1-84.6176161.4-174.8-4.9109.2
358G26.6Very low27.5Very low72 Ų72150.6 Ų150.674%0.74278%0.782SS**  trans-138.3111160.900000109.5
359H27.7Very low27.4Very low168 Ų168147.5 Ų147.578%0.77878%0.783SS**  trans-90.1121.9168.5-78.868.7000107.8
360L26.9Very low27.6Very low161 Ų161145.9 Ų145.984%0.84378%0.775SS**  trans-113.8109.7165.2-89.4149.6000107.2
361R26.1Very low27.9Very low244 Ų244146.9 Ų146.992%0.92178%0.78SS**  trans-86.4117167-81.8-179.6170170.8-4107.3
362I26.9Very low28.1Very low149 Ų149144.3 Ų144.376%0.76477%0.772SS**  trans-112.6119.8167.1-61.1178.5000105.9
363Q24.1Very low28.4Very low195 Ų195146.7 Ų146.791%0.91178%0.783SS**  trans-85.4131.8167.9-84.5174.9-46.900107.9
364Y28.2Very low28.6Very low201 Ų201142.3 Ų142.379%0.78877%0.765SS**  trans-144.8143.1168.3-172.3-106000110.9
365E25Very low28.9Very low170 Ų170146.1 Ų146.179%0.79477%0.771SS**  trans-88.8143-174.1-71.1172.7153.200111.5
366S31.8Very low29.1Very low95 Ų95143 Ų14366%0.66476%0.756SS**  trans-60.2131.2-175.5178.50000113.5T368S366-T368 PolarHBondContact OG-OG1 2.8Å
367P30.3Very low29.6Very low69 Ų69140.9 Ų140.945%0.44874%0.735SS.*  trans-104.967.6169.337.8-27.7000111Y419P367-Y419 HydrophobicContact CG-CE1 4.43Å
368T33.8Very low30Very low98 Ų98139.2 Ų139.260%0.60174%0.743SS**  trans-125.290.7159.148.20000108.9S366S366-T368 PolarHBondContact OG-OG1 2.8Å
369A27.5Very low30.6Very low94 Ų94139.3 Ų139.378%0.77774%0.736SS**  trans-79.5124164.300000108.5
370S31.7Very low31.2Very low98 Ų98134 Ų13469%0.68573%0.727SS**SBendtrans57.7107.2179.965.10000114.3
371F32.1Very low31.4Very low197 Ų197135.4 Ų135.486%0.86472%0.721SS**  cis-128.7112.848.7-72.6-97.9000111.7
372D31.1Very low31.8Very low133 Ų133132.6 Ų132.671%0.71171%0.712SS**  trans-127.4106.8164.7-150.8-5.9000104.8S374D372-S374 PolarHBondContact O-N 2.89Å
373T30.4Very low32Very low146 Ų146131.1 Ų131.190%0.89670%0.704SS**  trans-74.479.8161.6410000106.3
374S31Very low32.6Very low69 Ų69125.9 Ų125.948%0.48369%0.687SS.*  trans-74.2125.7178.161.90000110D372D372-S374 PolarHBondContact O-N 2.89Å
375L33.9Very low32.9Very low184 Ų184125.2 Ų125.296%0.96369%0.691SS**  trans-94.390.7153.6-72.7169.7000105.8
376E32.2Very low33.2Very low114 Ų114122.1 Ų122.153%0.53370%0.695SS.*  trans-118.4147.4173.3-74.4-175.1171.200110.6
377D37.6Very low33.2Very low82 Ų82123 Ų12344%0.43970%0.701SS.*  trans-89.4169.9176.370.34.5000112.4A379 G380D377-A379 PolarHBondContact O-N 2.86Å; D377-G380 PolarHBondContact O-N 3.5Å; D377-G380 VanDerWaalsContact O-N 3.08Å
378D34.7Very low33.5Very low185 Ų185122.6 Ų122.699%0.98971%0.709SS**THydrogen-bonded Turntrans-60.45.3-171.5-73.2-27.7000115.6
379A39.9Very low33.5Very low74 Ų74123.7 Ų123.761%0.61272%0.719SS**THydrogen-bonded Turntrans-119.33.6177.900000114.7D377 R381D377-A379 PolarHBondContact O-N 2.86Å; A379-R381 VanDerWaalsContact C-N 3.29Å; A379-R381 PolarHBondContact O-N 3.21Å
380G39.9Very low33.9Very low57 Ų57124.7 Ų124.759%0.58872%0.717SS**  trans6036.1172.700000113.6D377D377-G380 PolarHBondContact O-N 3.5Å; D377-G380 VanDerWaalsContact O-N 3.08Å
381R31.6Very low34.1Very low190 Ų190126 Ų12672%0.71772%0.723SS**  trans-112.8123.4173.1-68.1-176-178.1-178.81.1109.2A379 I383A379-R381 VanDerWaalsContact C-N 3.29Å; A379-R381 PolarHBondContact O-N 3.21Å; R381-I383 PolarHBondContact O-N 2.96Å
382Y33.1Very low34.1Very low184 Ų184127.9 Ų127.972%0.72272%0.724SS**  trans-56.5121.1163.8-176.1-102.3000109.6P384Y382-P384 HydrophobicContact CD1-CB 4.41Å; Y382-P384 HydrophobicContact CD1-CG 3.88Å; Y382-P384 HydrophobicContact CE1-CB 3.9Å; Y382-P384 HydrophobicContact CE1-CG 3.85Å; Y382-P384 WeakPolarHBondContact O-CD 3.49Å
383I32.7Very low34.3Very low118 Ų118126.7 Ų126.761%0.60573%0.727SS**  trans-99104.3171.2-56.5178.1000106.9R381 E385R381-I383 PolarHBondContact O-N 2.96Å; I383-E385 PolarHBondContact O-N 2.7Å
384P37Very low34.4Very low85 Ų85125.4 Ų125.455%0.55272%0.72SS**  trans-69.6117.3167.7-0.815.8000107.7Y382 A386Y382-P384 HydrophobicContact CD1-CB 4.41Å; Y382-P384 HydrophobicContact CD1-CG 3.88Å; Y382-P384 HydrophobicContact CE1-CB 3.9Å; Y382-P384 HydrophobicContact CE1-CG 3.85Å; Y382-P384 WeakPolarHBondContact O-CD 3.49Å; P384-A386 PolarHBondContact O-N 3.37Å
385E33.4Very low34.4Very low187 Ų187126 Ų12687%0.87473%0.729SS**  trans-60.9125.8157.5-81.8-163.2157.400107.6I383 S387I383-E385 PolarHBondContact O-N 2.7Å; E385-S387 PolarHBondContact O-N 2.86Å
386A30.8Very low34.2Very low106 Ų106123.3 Ų123.388%0.87672%0.723SS**  trans-59.896.7-167.700000112.5P384P384-A386 PolarHBondContact O-N 3.37Å
387S31.6Very low34.4Very low112 Ų112123 Ų12378%0.78373%0.729SS**  trans-81.9128.9159.5600000108.8E385E385-S387 PolarHBondContact O-N 2.86Å
388G37.5Very low34.2Very low61 Ų61124.5 Ų124.563%0.62974%0.743SS**  trans-56174.7177.300000113.9
389P33.5Very low34.7Very low122 Ų122118 Ų11879%0.79272%0.715SS**SBendtrans-55.3145.6-174.924.4-33.7000111.4
390P35Very low34.7Very low114 Ų114115.6 Ų115.674%0.7469%0.693SS**PPolyproline II helixtrans-56.7140.8-178.923.9-33.2000110R392P390-R392 PolarHBondContact O-N 3.31Å
391P37.6Very low34.6Very low125 Ų125118 Ų11881%0.81270%0.701SS**PPolyproline II helixtrans-58.1137.3172.124.8-30.9000108.3S393P391-S393 PolarHBondContact O-N 3Å
392R32Very low35.3Very low237 Ų237111 Ų11189%0.89468%0.678SS**PPolyproline II helixtrans-49.2137.3174.3-72.4177.4174.6-179.5-2.4109P390P390-R392 PolarHBondContact O-N 3.31Å
393S34.4Very low35.8Very low109 Ų109105 Ų10576%0.76267%0.672SS**  trans-42125.816732.50000109.3P391 A395P391-S393 PolarHBondContact O-N 3Å; S393-A395 PolarHBondContact O-N 2.85Å
394P33.6Very low36.2Very low118 Ų118107.4 Ų107.477%0.76668%0.681SS**  trans-58.8135178.122.7-29.9000108.1
395A29.7Very low36.6Very low81 Ų81110.9 Ų110.967%0.66969%0.694SS**  trans-52.4146.4171.900000109.3S393 V397S393-A395 PolarHBondContact O-N 2.85Å; A395-V397 PolarHBondContact O-N 2.93Å
396P30.1Very low37.7Very low128 Ų128103.5 Ų103.583%0.83167%0.665SS**  trans-54.3112.9177.320.5-30.7000109.3
397V37.3Very low39.3Very low108 Ų108103.4 Ų103.466%0.65566%0.656SS**PPolyproline II helixtrans-68.8133.7174.4-176.60000106.7A395 A399A395-V397 PolarHBondContact O-N 2.93Å; V397-A399 PolarHBondContact O-N 3.08Å
398P33.3Very low41.8Very low113 Ų113101.6 Ų101.673%0.73464%0.643SS**PPolyproline II helixtrans-56.4133.4179.120.5-30.5000110.3
399A43.8Very low44.3Very low49 Ų4999.9 Ų99.941%0.40562%0.619SS.*PPolyproline II helixtrans-52.5139.4179.900000110.9V397 S401V397-A399 PolarHBondContact O-N 3.08Å; A399-S401 PolarHBondContact O-N 3.38Å
400P40.3Very low47.1Very low23 Ų2395.8 Ų95.815%0.14959%0.594CS.*PPolyproline II helixtrans-56.9134.517622.1-30.6000110.4L402P400-L402 PolarHBondContact O-N 3.2Å
401S37.6Very low50Low109 Ų10990.6 Ų90.676%0.76256%0.56SS**  trans-75.888.1177.657.80000110.2A399A399-S401 PolarHBondContact O-N 3.38Å
402L47.4Very low52.9Low41 Ų4184.7 Ų84.722%0.21552%0.522CS..  trans-73.3144.4160.5-74.3160.9000109W3 P400 W430W3-L402 HydrophobicContact CZ2-CB 3.73Å; W3-L402 HydrophobicContact CZ2-CD1 4.07Å; P400-L402 PolarHBondContact O-N 3.2Å; L402-W430 HydrophobicContact CD1-CH2 3.55Å; L402-W430 HydrophobicContact CD1-CZ2 4.12Å; L402-W430 HydrophobicContact CD1-CZ3 4.33Å
403G43.5Very low56Low58 Ų5873.4 Ų73.460%0.59848%0.479SS*.  trans-56157.7-176.900000113.2D405 A406G403-D405 PolarHBondContact O-N 3.32Å; G403-A406 PolarHBondContact O-N 2.88Å
404Q41.2Very low59.1Low170 Ų17068.2 Ų68.279%0.79444%0.443SS*.THydrogen-bonded Turntrans-59.6-5.6-172.3-75.6177-30.100115.9M1M1-Q404 HydrophobicContact CE-CG 3.64Å; M1-Q404 HydrophobicContact SD-CG 4.16Å
405D46.2Very low62.1Low157 Ų15762.6 Ų62.684%0.8441%0.407SS*.THydrogen-bonded Turntrans-120.213.9-173-67.4-38.2000114.7G403 P407G403-D405 PolarHBondContact O-N 3.32Å; D405-P407 WeakPolarHBondContact O-CD 3.5Å
406A54.8Low65.4Low32 Ų3258.8 Ų58.826%0.26438%0.375SS..PPolyproline II helixtrans-71.1122.9179.600000111.2W3 G403 P432W3-A406 HydrophobicContact CH2-CB 3.62Å; W3-A406 HydrophobicContact CZ2-CB 4.13Å; G403-A406 PolarHBondContact O-N 2.88Å; A406-P432 WeakPolarHBondContact O-CG 3.23Å
407P65.8Low68.5Low105 Ų10552.7 Ų52.768%0.68234%0.335SS*.PPolyproline II helixtrans-65.6153.5-176.327.3-34.4000111.9D405 L409D405-P407 WeakPolarHBondContact O-CD 3.5Å; P407-L409 PolarHBondContact O-N 2.84Å
408S82.6Confident71.1Confident73 Ų7348.4 Ų48.451%0.5131%0.308SS..PPolyproline II helixtrans-56.7133.6167.850.90000110.2
409L90.4Very high73.9Confident25 Ų2547.3 Ų47.313%0.13129%0.29CS..EExtended strand (participates in β ladder)trans-105.1134.5176.217957.6000110.2H284 L287 P407 C411 W428 D429 W430H284-L409 WeakPolarHBondContact NE2-CD1 3.07Å; L287-L409 HydrophobicContact CD1-CD2 3.64Å; P407-L409 PolarHBondContact O-N 2.84Å; L409-C411 VanDerWaalsContact CG-SG 3.54Å; L409-W428 HydrophobicContact CD2-CH2 4.2Å; L409-W428 HydrophobicContact CD2-CZ3 3.76Å; L409-D429 CarbonylContact O-C 3.56Å; L409-D429 WeakPolarHBondContact O-CA 3.16Å; L409-W430 HydrophobicContact CB-CB 4.35Å; L409-W430 HydrophobicContact CD2-CE3 4.29Å; L409-W430 PolarHBondContact N-O 3.16Å; L409-W430 PolarHBondContact O-N 3.31Å
410S93.1Very high76.2Confident36 Ų3647.3 Ų47.325%0.25228%0.283SS..EExtended strand (participates in β ladder)trans-130.6116.5169.8-167.10000109.6R427 W428 D429S410-R427 WeakPolarHBondContact OG-CD 3.3Å; S410-W428 CarbonylContact C-O 3.51Å; S410-W428 WeakPolarHBondContact CA-O 3.44Å; S410-D429 WeakPolarHBondContact CB-OD1 3.47Å; S410-D429 PolarHBondContact OG-OD1 3.08Å
411C95.8Very high78.8Confident6 Ų649 Ų494%0.04129%0.288CS..EExtended strand (participates in β ladder)trans-113.7136.8-176.8-59.90000110.1H281 W331 L409 L413 R427 W428H281-C411 PolarHBondContact NE2-SG 2.85Å; W331-C411 HydrophobicContact CE3-CB 4Å; W331-C411 HydrophobicContact CZ3-CB 3.81Å; L409-C411 VanDerWaalsContact CG-SG 3.54Å; C411-L413 HydrophobicContact CB-CD1 3.93Å; C411-R427 CarbonylContact O-C 3.53Å; C411-R427 VanDerWaalsContact O-CA 3.3Å; C411-R427 WeakPolarHBondContact O-CA 3.4Å; C411-R427 WeakPolarHBondContact O-CG 3.36Å; C411-W428 HydrophobicContact CB-CE3 4.12Å; C411-W428 PolarHBondContact N-O 3.36Å; C411-W428 PolarHBondContact O-N 2.99Å
412L97.3Very high81.7Confident1 Ų146 Ų461%0.00526%0.263CS..EExtended strand (participates in β ladder)trans-93.3135.3165.2178.969.5000108.9L10 W24 F63 S332 V334 L336 V425L10-L412 HydrophobicContact CD1-CD1 3.54Å; W24-L412 HydrophobicContact CH2-CD2 3.72Å; W24-L412 HydrophobicContact CH2-CG 4.37Å; W24-L412 HydrophobicContact CZ2-CD2 3.92Å; W24-L412 HydrophobicContact CZ2-CG 4.07Å; W24-L412 HydrophobicContact CZ3-CD2 4.32Å; F63-L412 HydrophobicContact CD1-CD2 3.69Å; F63-L412 HydrophobicContact CD2-CD1 4.43Å; F63-L412 HydrophobicContact CD2-CD2 3.82Å; F63-L412 HydrophobicContact CE1-CD2 3.63Å; F63-L412 HydrophobicContact CE2-CD1 3.77Å; F63-L412 HydrophobicContact CE2-CD2 3.74Å; F63-L412 HydrophobicContact CE2-CG 4.43Å; F63-L412 HydrophobicContact CG-CD2 3.79Å; F63-L412 HydrophobicContact CZ-CD1 3.92Å; F63-L412 HydrophobicContact CZ-CD2 3.66Å; F63-L412 HydrophobicContact CZ-CG 4.46Å; S332-L412 WeakPolarHBondContact CB-O 3.3Å; S332-L412 PolarHBondContact N-O 3.15Å; V334-L412 HydrophobicContact CB-CD2 4.35Å; L336-L412 HydrophobicContact CD1-CB 3.93Å; L336-L412 HydrophobicContact CD2-CB 4.45Å; L336-L412 HydrophobicContact CG-CB 4.28Å; L412-V425 HydrophobicContact CD1-CG1 3.63Å
413L97.9Very high84.1Confident0 Ų044.1 Ų44.10%025%0.253CS..EExtended strand (participates in β ladder)trans-133.1156179.9-5996.2000110.4L289 I299 D330 W331 C411 V425 W426 W428L289-L413 HydrophobicContact CD1-CD2 3.89Å; L289-L413 HydrophobicContact CD2-CD2 3.8Å; L289-L413 HydrophobicContact CG-CD2 4.44Å; I299-L413 HydrophobicContact CD1-CD2 4.33Å; D330-L413 WeakPolarHBondContact O-CA 3.29Å; W331-L413 HydrophobicContact CD2-CD2 3.94Å; W331-L413 HydrophobicContact CD2-CG 4.47Å; W331-L413 HydrophobicContact CE3-CD1 4.21Å; W331-L413 HydrophobicContact CE3-CD2 3.42Å; W331-L413 VanDerWaalsContact CE3-CD2 3.42Å; W331-L413 HydrophobicContact CE3-CG 3.69Å; W331-L413 HydrophobicContact CH2-CD2 4.02Å; W331-L413 HydrophobicContact CZ2-CD2 4.47Å; W331-L413 HydrophobicContact CZ3-CD1 4.07Å; W331-L413 HydrophobicContact CZ3-CD2 3.47Å; W331-L413 VanDerWaalsContact CZ3-CD2 3.47Å; W331-L413 HydrophobicContact CZ3-CG 3.96Å; C411-L413 HydrophobicContact CB-CD1 3.93Å; L413-V425 WeakPolarHBondContact O-CA 3.18Å; L413-W426 HydrophobicContact CB-CD2 3.98Å; L413-W426 HydrophobicContact CB-CE3 4.49Å; L413-W426 HydrophobicContact CB-CG 4.42Å; L413-W426 HydrophobicContact CB-CH2 4.41Å; L413-W426 HydrophobicContact CB-CZ2 3.88Å; L413-W426 HydrophobicContact CD1-CD2 4.25Å; L413-W426 HydrophobicContact CD1-CE3 3.91Å; L413-W426 HydrophobicContact CD1-CH2 4.01Å; L413-W426 HydrophobicContact CD1-CZ2 4.34Å; L413-W426 HydrophobicContact CD1-CZ3 3.79Å; L413-W426 HydrophobicContact CD2-CH2 3.64Å; L413-W426 HydrophobicContact CD2-CZ2 3.63Å; L413-W426 HydrophobicContact CD2-CZ3 4.29Å; L413-W426 HydrophobicContact CG-CH2 4.24Å; L413-W426 HydrophobicContact CG-CZ2 4.17Å; L413-W426 HydrophobicContact CG-CZ3 4.49Å; L413-W426 PolarHBondContact N-O 3.19Å; L413-W426 PolarHBondContact O-N 3.17Å; L413-W428 HydrophobicContact CD1-CB 3.88Å
414A98.4Very high86.6Confident0 Ų041.8 Ų41.80%023%0.227CC..EExtended strand (participates in β ladder)trans-126.9148.2165.900000110.4V22 W24 L34 A329 D330 L423 H424V22-A414 HydrophobicContact CG1-CB 4.4Å; V22-A414 HydrophobicContact CG2-CB 3.69Å; W24-A414 HydrophobicContact CZ2-CB 3.97Å; L34-A414 HydrophobicContact CD1-CB 3.94Å; L34-A414 HydrophobicContact CD2-CB 3.86Å; A329-A414 WeakPolarHBondContact CA-O 3.46Å; D330-A414 PolarHBondContact N-O 2.86Å; D330-A414 PolarHBondContact O-N 2.83Å; D330-A414 VanDerWaalsContact O-N 3.08Å; A414-L423 HydrophobicContact CB-CD1 4.38Å; A414-H424 CarbonylContact C-O 3.57Å; A414-H424 WeakPolarHBondContact CA-O 3.44Å
415S98.3Very high89.3Confident0 Ų033.8 Ų33.80%019%0.189CC..EExtended strand (participates in β ladder)trans-151.8149-179.462.30000112.9F297 G328 H424 W426F297-S415 WeakPolarHBondContact CE2-OG 3.39Å; F297-S415 VanDerWaalsContact CZ-CB 3.44Å; G328-S415 CarbonylContact O-C 3.56Å; G328-S415 WeakPolarHBondContact O-CA 3.44Å; S415-H424 PolarHBondContact N-O 2.79Å; S415-H424 PolarHBondContact O-N 2.76Å; S415-W426 PolarHBondContact OG-NE1 2.94Å; S415-W426 VanDerWaalsContact OG-NE1 3.1Å
416C98Very high91.7Very high0 Ų026.3 Ų26.30%015%0.15CC..EExtended strand (participates in β ladder)trans-109.3128-175.3-63.10000111.4A19 V22 F297 Y327 G328A19-C416 HydrophobicContact CB-CB 3.76Å; A19-C416 WeakPolarHBondContact O-CB 3.44Å; V22-C416 VanDerWaalsContact CB-SG 3.58Å; F297-C416 WeakPolarHBondContact CZ-O 3.41Å; Y327-C416 PolarHBondContact N-O 2.74Å; Y327-C416 VanDerWaalsContact N-O 3.17Å; G328-C416 PolarHBondContact O-N 3.41Å
417S95.3Very high93.6Very high0 Ų028 Ų280%015%0.149CC..EExtended strand (participates in β ladder)trans-110.6119.4175.2-176.70000108.5H322 S324 D420 H421 M422H322-S417 WeakPolarHBondContact CB-OG 3.28Å; S324-S417 WeakPolarHBondContact CB-OG 3.3Å; S417-D420 WeakPolarHBondContact CB-OD1 3.43Å; S417-D420 PolarHBondContact OG-OD1 2.55Å; S417-D420 PolarHBondContact OG-OD2 3.45Å; S417-H421 PolarHBondContact O-N 3.06Å; S417-M422 PolarHBondContact N-O 2.93Å; S417-M422 PolarHBondContact O-N 2.85Å; S417-M422 VanDerWaalsContact O-N 3.11Å
418F93.1Very high95Very high18 Ų1823 Ų238%0.07912%0.117CC..THydrogen-bonded Turntrans-76.4-69-155.9-171.6-94.4000114.2S18 A19 D20 Y39 S324 L325 Y327 D420 H421S18-F418 WeakPolarHBondContact CA-O 3.2Å; S18-F418 WeakPolarHBondContact CB-O 3.44Å; S18-F418 PolarHBondContact OG-O 3.08Å; A19-F418 WeakPolarHBondContact O-CA 3.46Å; D20-F418 HydrophobicContact CB-CD2 4.4Å; D20-F418 HydrophobicContact CB-CE2 4.27Å; D20-F418 WeakPolarHBondContact OD1-CE2 3.44Å; Y39-F418 HydrophobicContact CD1-CE2 4.23Å; Y39-F418 AromaticContact CD1-CZ 3.79Å; Y39-F418 HydrophobicContact CD1-CZ 3.79Å; Y39-F418 HydrophobicContact CG-CE2 4.44Å; Y39-F418 HydrophobicContact CG-CZ 4.43Å; S324-F418 PolarHBondContact OG-N 2.95Å; L325-F418 HydrophobicContact CB-CB 4.13Å; L325-F418 PolarHBondContact O-N 2.92Å; Y327-F418 HydrophobicContact CD1-CD2 4.33Å; Y327-F418 HydrophobicContact CD2-CB 3.99Å; Y327-F418 HydrophobicContact CD2-CD2 4.28Å; Y327-F418 HydrophobicContact CD2-CG 4.31Å; Y327-F418 HydrophobicContact CE2-CB 4.37Å; Y327-F418 HydrophobicContact CE2-CD2 4.44Å; Y327-F418 HydrophobicContact CE2-CG 4.37Å; Y327-F418 HydrophobicContact CG-CD2 4.24Å; F418-D420 VanDerWaalsContact C-N 3.28Å; F418-D420 PolarHBondContact O-N 3.25Å; F418-H421 PolarHBondContact O-N 2.81Å; F418-H421 VanDerWaalsContact O-N 3.07Å
419Y90.7Very high95.5Very high90 Ų9020.9 Ų20.935%0.35310%0.099SC..THydrogen-bonded Turntrans-69.6-14.6-175.1-65.8-57.8000115.9S324 L325 P367S324-Y419 WeakPolarHBondContact OG-CA 3.44Å; S324-Y419 WeakPolarHBondContact OG-CB 3.38Å; S324-Y419 PolarHBondContact OG-N 3.17Å; L325-Y419 HydrophobicContact CD1-CD2 4.18Å; L325-Y419 HydrophobicContact CD1-CE2 3.43Å; L325-Y419 VanDerWaalsContact CD1-CE2 3.43Å; L325-Y419 HydrophobicContact CG-CD2 3.91Å; L325-Y419 HydrophobicContact CG-CE2 3.63Å; P367-Y419 HydrophobicContact CG-CE1 4.43Å
420D92.7Very high95.5Very high50 Ų5020.8 Ų20.827%0.26710%0.097SC..THydrogen-bonded Turntrans-99.33.417358.6-5.3000112.2S324 S417 F418 M422S324-D420 WeakPolarHBondContact CB-OD1 3.44Å; S324-D420 PolarHBondContact OG-N 3.24Å; S324-D420 PolarHBondContact OG-OD1 3.02Å; S417-D420 WeakPolarHBondContact CB-OD1 3.43Å; S417-D420 PolarHBondContact OG-OD1 2.55Å; S417-D420 PolarHBondContact OG-OD2 3.45Å; F418-D420 VanDerWaalsContact C-N 3.28Å; F418-D420 PolarHBondContact O-N 3.25Å; D420-M422 HydrophobicContact CB-CG 4.26Å; D420-M422 VanDerWaalsContact O-CE 3.31Å; D420-M422 WeakPolarHBondContact O-CE 3.4Å; D420-M422 VanDerWaalsContact O-CG 3.32Å; D420-M422 WeakPolarHBondContact O-CG 3.3Å; D420-M422 PolarHBondContact O-N 3Å
421H95.7Very high95.2Very high57 Ų5721.3 Ų21.326%0.26410%0.099SC..THydrogen-bonded Turntrans65.321.2173-42.6-58.8000114.1T15 L17 S18 S417 F418T15-H421 PolarHBondContact N-O 3.08Å; T15-H421 PolarHBondContact OG1-O 3.21Å; L17-H421 VanDerWaalsContact C-ND1 3.28Å; L17-H421 WeakPolarHBondContact O-CB 3.49Å; S18-H421 WeakPolarHBondContact CA-ND1 3.41Å; S18-H421 PolarHBondContact N-ND1 3.43Å; S18-H421 VanDerWaalsContact N-ND1 3.19Å; S18-H421 PolarHBondContact OG-CE1 3.18Å; S18-H421 PolarHBondContact OG-ND1 3.04Å; S417-H421 PolarHBondContact O-N 3.06Å; F418-H421 PolarHBondContact O-N 2.81Å; F418-H421 VanDerWaalsContact O-N 3.07Å
422M96.9Very high94Very high47 Ų4723.4 Ų23.423%0.23211%0.113CC..EExtended strand (participates in β ladder)trans-99.3126.5-168.9-64.6-57.4160.500113.1V12 D14 S417 D420 H424V12-M422 HydrophobicContact CG1-CB 3.83Å; V12-M422 HydrophobicContact CG1-CG 3.88Å; V12-M422 HydrophobicContact CG1-SD 3.65Å; D14-M422 HydrophobicContact CB-CE 4.1Å; D14-M422 HydrophobicContact CB-SD 4.13Å; S417-M422 PolarHBondContact N-O 2.93Å; S417-M422 PolarHBondContact O-N 2.85Å; S417-M422 VanDerWaalsContact O-N 3.11Å; D420-M422 HydrophobicContact CB-CG 4.26Å; D420-M422 VanDerWaalsContact O-CE 3.31Å; D420-M422 WeakPolarHBondContact O-CE 3.4Å; D420-M422 VanDerWaalsContact O-CG 3.32Å; D420-M422 WeakPolarHBondContact O-CG 3.3Å; D420-M422 PolarHBondContact O-N 3Å; M422-H424 WeakPolarHBondContact CB-NE2 3.14Å
423L97.8Very high92.5Very high1 Ų128.3 Ų28.31%0.00514%0.136CC..EExtended strand (participates in β ladder)trans-91.7122.9159.8171.564.8000109V12 F13 T15 V22 L34 C36 F61 L73 A414V12-L423 CarbonylContact C-O 3.52Å; V12-L423 WeakPolarHBondContact CA-O 3.46Å; F13-L423 HydrophobicContact CB-CB 4.35Å; F13-L423 PolarHBondContact N-O 3.07Å; F13-L423 PolarHBondContact O-N 3.45Å; T15-L423 HydrophobicContact CG2-CB 3.77Å; V22-L423 HydrophobicContact CB-CD1 4.41Å; V22-L423 HydrophobicContact CG2-CD1 3.92Å; L34-L423 HydrophobicContact CD2-CD2 4.19Å; C36-L423 HydrophobicContact CB-CD2 4.09Å; F61-L423 HydrophobicContact CD2-CD2 4.07Å; F61-L423 HydrophobicContact CE2-CD2 3.55Å; F61-L423 HydrophobicContact CZ-CD2 4.03Å; L73-L423 HydrophobicContact CD2-CD2 3.82Å; A414-L423 HydrophobicContact CB-CD1 4.38Å
424H97.4Very high90.4Very high10 Ų1034.1 Ų34.15%0.04617%0.171CC..EExtended strand (participates in β ladder)trans-104.6135176.3-60-95.2000110.4V12 Y319 A414 S415 M422V12-H424 WeakPolarHBondContact CG2-ND1 3.2Å; Y319-H424 HydrophobicContact CE1-CB 4Å; Y319-H424 PolarHBondContact OH-ND1 2.99Å; A414-H424 CarbonylContact C-O 3.57Å; A414-H424 WeakPolarHBondContact CA-O 3.44Å; S415-H424 PolarHBondContact N-O 2.79Å; S415-H424 PolarHBondContact O-N 2.76Å; M422-H424 WeakPolarHBondContact CB-NE2 3.14Å
425V97.2Very high87.8Confident1 Ų139.5 Ų39.51%0.00621%0.209CC..EExtended strand (participates in β ladder)trans-115.2125.9165.7179.40000107.7L10 Q11 L34 F63 L73 L412 L413L10-V425 WeakPolarHBondContact CA-O 3.31Å; L10-V425 HydrophobicContact CB-CG1 4.47Å; L10-V425 WeakPolarHBondContact CB-O 3.32Å; L10-V425 HydrophobicContact CD1-CG1 4.38Å; L10-V425 PolarHBondContact N-O 3.1Å; Q11-V425 PolarHBondContact N-O 3.24Å; Q11-V425 VanDerWaalsContact N-O 3.08Å; Q11-V425 PolarHBondContact O-N 3.12Å; L34-V425 HydrophobicContact CD2-CG2 4.32Å; F63-V425 HydrophobicContact CD2-CG1 4.25Å; F63-V425 HydrophobicContact CE2-CG1 4.13Å; L73-V425 HydrophobicContact CD1-CG2 4.42Å; L73-V425 HydrophobicContact CD2-CG2 4.02Å; L412-V425 HydrophobicContact CD1-CG1 3.63Å; L413-V425 WeakPolarHBondContact O-CA 3.18Å
426W95.6Very high85Confident1 Ų147.7 Ų47.70%0.00425%0.247CC..EExtended strand (participates in β ladder)trans-146.3159.7-172.457.9-80.7000112.1T7 R8 L289 F297 I299 Y319 L413 S415 W428T7-W426 HydrophobicContact CG2-CE3 4.19Å; T7-W426 HydrophobicContact CG2-CZ3 3.78Å; R8-W426 CarbonylContact O-C 3.59Å; R8-W426 VanDerWaalsContact O-CA 3.31Å; R8-W426 WeakPolarHBondContact O-CA 3.41Å; R8-W426 WeakPolarHBondContact O-CB 3.37Å; L289-W426 HydrophobicContact CD1-CZ2 4.39Å; F297-W426 HydrophobicContact CB-CZ2 4.38Å; I299-W426 HydrophobicContact CD1-CH2 3.98Å; I299-W426 HydrophobicContact CD1-CZ3 4.26Å; I299-W426 HydrophobicContact CG1-CH2 4.48Å; Y319-W426 HydrophobicContact CD1-CD2 4.24Å; Y319-W426 HydrophobicContact CD1-CG 4.27Å; Y319-W426 AromaticContact CD1-NE1 3.92Å; Y319-W426 HydrophobicContact CD2-CB 3.99Å; Y319-W426 AromaticContact CD2-CD2 3.59Å; Y319-W426 HydrophobicContact CD2-CD2 3.59Å; Y319-W426 AromaticContact CD2-CE3 3.7Å; Y319-W426 HydrophobicContact CD2-CE3 3.7Å; Y319-W426 AromaticContact CD2-CG 3.75Å; Y319-W426 HydrophobicContact CD2-CG 3.75Å; Y319-W426 HydrophobicContact CD2-CZ3 4.34Å; Y319-W426 AromaticContact CE1-CD1 3.87Å; Y319-W426 HydrophobicContact CE1-CG 4.14Å; Y319-W426 HydrophobicContact CE2-CB 3.41Å; Y319-W426 VanDerWaalsContact CE2-CB 3.41Å; Y319-W426 AromaticContact CE2-CD2 3.95Å; Y319-W426 HydrophobicContact CE2-CD2 3.95Å; Y319-W426 HydrophobicContact CE2-CE3 4.34Å; Y319-W426 AromaticContact CE2-CG 3.57Å; Y319-W426 HydrophobicContact CE2-CG 3.57Å; Y319-W426 AromaticContact CG-CD2 3.72Å; Y319-W426 HydrophobicContact CG-CD2 3.72Å; Y319-W426 AromaticContact CG-CE2 3.79Å; Y319-W426 HydrophobicContact CG-CE3 4.01Å; Y319-W426 HydrophobicContact CG-CG 4.08Å; Y319-W426 HydrophobicContact CG-CH2 4.41Å; Y319-W426 HydrophobicContact CG-CZ2 4.15Å; Y319-W426 HydrophobicContact CG-CZ3 4.34Å; Y319-W426 AromaticContact CZ-CD1 3.86Å; Y319-W426 AromaticContact CZ-CG 3.76Å; L413-W426 HydrophobicContact CB-CD2 3.98Å; L413-W426 HydrophobicContact CB-CE3 4.49Å; L413-W426 HydrophobicContact CB-CG 4.42Å; L413-W426 HydrophobicContact CB-CH2 4.41Å; L413-W426 HydrophobicContact CB-CZ2 3.88Å; L413-W426 HydrophobicContact CD1-CD2 4.25Å; L413-W426 HydrophobicContact CD1-CE3 3.91Å; L413-W426 HydrophobicContact CD1-CH2 4.01Å; L413-W426 HydrophobicContact CD1-CZ2 4.34Å; L413-W426 HydrophobicContact CD1-CZ3 3.79Å; L413-W426 HydrophobicContact CD2-CH2 3.64Å; L413-W426 HydrophobicContact CD2-CZ2 3.63Å; L413-W426 HydrophobicContact CD2-CZ3 4.29Å; L413-W426 HydrophobicContact CG-CH2 4.24Å; L413-W426 HydrophobicContact CG-CZ2 4.17Å; L413-W426 HydrophobicContact CG-CZ3 4.49Å; L413-W426 PolarHBondContact N-O 3.19Å; L413-W426 PolarHBondContact O-N 3.17Å; S415-W426 PolarHBondContact OG-NE1 2.94Å; S415-W426 VanDerWaalsContact OG-NE1 3.1Å; W426-W428 HydrophobicContact CE3-CB 4.43Å; W426-W428 HydrophobicContact CZ3-CB 3.95Å
427R94.9Very high82.2Confident67 Ų6756.4 Ų56.425%0.25329%0.288SS..EExtended strand (participates in β ladder)trans-111.7142.4179.2-168.7174.677-175.79.9110.3T7 R8 L10 L336 S410 C411 D429T7-R427 CarbonylContact C-O 3.4Å; T7-R427 WeakPolarHBondContact CA-O 3.41Å; R8-R427 PolarHBondContact N-O 3.31Å; R8-R427 PolarHBondContact O-N 3.49Å; L10-R427 HydrophobicContact CD1-CB 4.19Å; L10-R427 HydrophobicContact CD2-CB 4.32Å; L10-R427 HydrophobicContact CG-CB 4.29Å; L336-R427 HydrophobicContact CD1-CG 3.64Å; S410-R427 WeakPolarHBondContact OG-CD 3.3Å; C411-R427 CarbonylContact O-C 3.53Å; C411-R427 VanDerWaalsContact O-CA 3.3Å; C411-R427 WeakPolarHBondContact O-CA 3.4Å; C411-R427 WeakPolarHBondContact O-CG 3.36Å; R427-D429 IonicContact CZ-OD1 3.17Å; R427-D429 IonicContact CZ-OD2 3.84Å; R427-D429 VanDerWaalsContact CZ-OD2 3.27Å; R427-D429 IonicContact NE-OD1 3.24Å; R427-D429 PolarHBondContact NE-OD1 2.96Å; R427-D429 IonicContact NE-OD2 2.84Å; R427-D429 PolarHBondContact NE-OD2 3.4Å; R427-D429 IonicContact NH2-OD1 3.99Å; R427-D429 IonicContact NH2-OD2 3.22Å; R427-D429 PolarHBondContact NH2-OD2 2.92Å
428W95.7Very high79.4Confident0 Ų064.6 Ų64.60%033%0.326CS..EExtended strand (participates in β ladder)trans-120.3123.5167.4173.652000110.2S5 R6 L287 I299 V316 A317 W331 L409 S410 C411 L413 W426 W430S5-W428 PolarHBondContact OG-NE1 3.02Å; R6-W428 WeakPolarHBondContact O-CA 3.23Å; L287-W428 HydrophobicContact CD1-CH2 3.78Å; L287-W428 HydrophobicContact CD1-CZ3 3.75Å; L287-W428 HydrophobicContact CD2-CH2 3.91Å; I299-W428 HydrophobicContact CD1-CB 4.13Å; I299-W428 HydrophobicContact CD1-CD2 3.47Å; I299-W428 VanDerWaalsContact CD1-CD2 3.47Å; I299-W428 HydrophobicContact CD1-CE3 3.53Å; I299-W428 HydrophobicContact CD1-CG 3.77Å; I299-W428 HydrophobicContact CD1-CZ3 4.1Å; I299-W428 HydrophobicContact CG2-CH2 3.92Å; I299-W428 HydrophobicContact CG2-CZ2 4.33Å; I299-W428 HydrophobicContact CG2-CZ3 4.08Å; V316-W428 HydrophobicContact CB-CZ2 4.49Å; V316-W428 HydrophobicContact CG2-CH2 4.08Å; V316-W428 HydrophobicContact CG2-CZ2 3.75Å; A317-W428 HydrophobicContact CB-CG 4.35Å; A317-W428 HydrophobicContact CB-CZ2 4.47Å; A317-W428 VanDerWaalsContact CB-NE1 3.34Å; W331-W428 HydrophobicContact CH2-CE3 4.13Å; W331-W428 HydrophobicContact CH2-CZ3 4.06Å; W331-W428 AromaticContact CZ3-CE3 3.96Å; W331-W428 HydrophobicContact CZ3-CE3 3.96Å; W331-W428 HydrophobicContact CZ3-CZ3 4.2Å; L409-W428 HydrophobicContact CD2-CH2 4.2Å; L409-W428 HydrophobicContact CD2-CZ3 3.76Å; S410-W428 CarbonylContact C-O 3.51Å; S410-W428 WeakPolarHBondContact CA-O 3.44Å; C411-W428 HydrophobicContact CB-CE3 4.12Å; C411-W428 PolarHBondContact N-O 3.36Å; C411-W428 PolarHBondContact O-N 2.99Å; L413-W428 HydrophobicContact CD1-CB 3.88Å; W426-W428 HydrophobicContact CE3-CB 4.43Å; W426-W428 HydrophobicContact CZ3-CB 3.95Å; W428-W430 HydrophobicContact CH2-CB 4.11Å; W428-W430 HydrophobicContact CH2-CD2 4.12Å; W428-W430 AromaticContact CH2-CE3 3.84Å; W428-W430 HydrophobicContact CH2-CE3 3.84Å; W428-W430 HydrophobicContact CH2-CG 4.27Å; W428-W430 HydrophobicContact CZ2-CB 3.6Å; W428-W430 AromaticContact CZ2-CD2 3.94Å; W428-W430 HydrophobicContact CZ2-CD2 3.94Å; W428-W430 HydrophobicContact CZ2-CE3 4.15Å; W428-W430 AromaticContact CZ2-CG 3.72Å; W428-W430 HydrophobicContact CZ2-CG 3.72Å
429D94Very high76.8Confident28 Ų2869.1 Ų69.115%0.1536%0.36CS..EExtended strand (participates in β ladder)trans-110.1129.8176-58.9-51.5000109R6 L409 S410 R427R6-D429 PolarHBondContact N-O 3.22Å; R6-D429 PolarHBondContact O-N 2.91Å; L409-D429 CarbonylContact O-C 3.56Å; L409-D429 WeakPolarHBondContact O-CA 3.16Å; S410-D429 WeakPolarHBondContact CB-OD1 3.47Å; S410-D429 PolarHBondContact OG-OD1 3.08Å; R427-D429 IonicContact CZ-OD1 3.17Å; R427-D429 IonicContact CZ-OD2 3.84Å; R427-D429 VanDerWaalsContact CZ-OD2 3.27Å; R427-D429 IonicContact NE-OD1 3.24Å; R427-D429 PolarHBondContact NE-OD1 2.96Å; R427-D429 IonicContact NE-OD2 2.84Å; R427-D429 PolarHBondContact NE-OD2 3.4Å; R427-D429 IonicContact NH2-OD1 3.99Å; R427-D429 IonicContact NH2-OD2 3.22Å; R427-D429 PolarHBondContact NH2-OD2 2.92Å
430W90.7Very high74.4Confident23 Ų2377.2 Ų77.29%0.08740%0.4CS..EExtended strand (participates in β ladder)trans-130.4113.5178.5-170.136.1000110.4W3 K4 L287 H301 L402 L409 W428W3-W430 VanDerWaalsContact CB-NE1 3.29Å; W3-W430 AromaticContact CD2-CE2 3.92Å; W3-W430 HydrophobicContact CD2-CZ2 4.12Å; W3-W430 AromaticContact CD2-NE1 3.74Å; W3-W430 AromaticContact CE3-CD1 3.81Å; W3-W430 AromaticContact CE3-CD2 3.98Å; W3-W430 HydrophobicContact CE3-CD2 3.98Å; W3-W430 AromaticContact CE3-CE2 3.64Å; W3-W430 HydrophobicContact CE3-CG 4.09Å; W3-W430 HydrophobicContact CE3-CZ2 4.17Å; W3-W430 AromaticContact CE3-NE1 3.53Å; W3-W430 HydrophobicContact CG-CZ2 4.38Å; W3-W430 AromaticContact CG-NE1 3.68Å; W3-W430 HydrophobicContact CZ3-CD2 4.36Å; K4-W430 WeakPolarHBondContact O-CA 3.07Å; L287-W430 HydrophobicContact CD1-CZ3 4.45Å; L287-W430 HydrophobicContact CD2-CZ3 4.3Å; H301-W430 AromaticContact CD2-CH2 3.87Å; L402-W430 HydrophobicContact CD1-CH2 3.55Å; L402-W430 HydrophobicContact CD1-CZ2 4.12Å; L402-W430 HydrophobicContact CD1-CZ3 4.33Å; L409-W430 HydrophobicContact CB-CB 4.35Å; L409-W430 HydrophobicContact CD2-CE3 4.29Å; L409-W430 PolarHBondContact N-O 3.16Å; L409-W430 PolarHBondContact O-N 3.31Å; W428-W430 HydrophobicContact CH2-CB 4.11Å; W428-W430 HydrophobicContact CH2-CD2 4.12Å; W428-W430 AromaticContact CH2-CE3 3.84Å; W428-W430 HydrophobicContact CH2-CE3 3.84Å; W428-W430 HydrophobicContact CH2-CG 4.27Å; W428-W430 HydrophobicContact CZ2-CB 3.6Å; W428-W430 AromaticContact CZ2-CD2 3.94Å; W428-W430 HydrophobicContact CZ2-CD2 3.94Å; W428-W430 HydrophobicContact CZ2-CE3 4.15Å; W428-W430 AromaticContact CZ2-CG 3.72Å; W428-W430 HydrophobicContact CZ2-CG 3.72Å
431T85.4Confident73.4Confident48 Ų4878.6 Ų78.629%0.29441%0.407SS..EExtended strand (participates in β ladder)trans-130145.4-172.861.40000112W3 K4W3-T431 WeakPolarHBondContact CA-O 3.07Å; K4-T431 PolarHBondContact N-O 3.46Å; K4-T431 PolarHBondContact O-N 3.35Å
432P70.3Confident72.3Confident50 Ų5079.7 Ų79.733%0.32542%0.415SS..EExtended strand (participates in β ladder)trans-60.5139170.5-14.425.4000110.6W3 A406 T434W3-P432 HydrophobicContact CE3-CG 4.33Å; W3-P432 HydrophobicContact CH2-CB 4.31Å; W3-P432 HydrophobicContact CH2-CG 3.68Å; W3-P432 HydrophobicContact CZ2-CB 4.48Å; W3-P432 HydrophobicContact CZ2-CG 4.29Å; W3-P432 HydrophobicContact CZ3-CB 4.35Å; W3-P432 HydrophobicContact CZ3-CG 3.72Å; A406-P432 WeakPolarHBondContact O-CG 3.23Å; P432-T434 PolarHBondContact O-N 3.39Å
433E65.7Low70.9Confident104 Ų10481.5 Ų81.549%0.48643%0.425SS..  trans-71.3115.3165.5-72.3176.7-178.700109.2A2 S435A2-E433 HydrophobicContact CB-CG 4.37Å; A2-E433 WeakPolarHBondContact CB-OE1 3.33Å; A2-E433 WeakPolarHBondContact CB-OE2 3.38Å; A2-E433 WeakPolarHBondContact O-CB 3.42Å; A2-E433 WeakPolarHBondContact O-CG 3.45Å; A2-E433 PolarHBondContact O-N 3.28Å; E433-S435 PolarHBondContact O-N 3.08Å
434T54.3Low69.3Low122 Ų12286.2 Ų86.275%0.74845%0.45SS*.  trans-70.8116.6162.543.90000107.6P432 Q436P432-T434 PolarHBondContact O-N 3.39Å; T434-Q436 VanDerWaalsContact C-N 3.32Å; T434-Q436 PolarHBondContact O-N 2.76Å
435S43.8Very low67.6Low112 Ų11291 Ų9178%0.78348%0.475SS*.  trans-61.798.3168.850.30000107.9E433 Q437E433-S435 PolarHBondContact O-N 3.08Å; S435-Q437 VanDerWaalsContact C-N 3.3Å; S435-Q437 PolarHBondContact O-N 3.24Å
436Q40.7Very low65.6Low172 Ų17297 Ų9780%0.80451%0.506SS*.  trans-63.799.9163.4-73.2-173.9-400106.2T434 E438T434-Q436 VanDerWaalsContact C-N 3.32Å; T434-Q436 PolarHBondContact O-N 2.76Å; Q436-E438 VanDerWaalsContact C-N 3.29Å; Q436-E438 PolarHBondContact O-N 3.22Å
437Q38.5Very low63.4Low184 Ų184103.9 Ų103.986%0.8654%0.542SS*.  trans-61.9102155.8-88.1176.5-27.100105.6S435 S439S435-Q437 VanDerWaalsContact C-N 3.3Å; S435-Q437 PolarHBondContact O-N 3.24Å; Q437-S439 VanDerWaalsContact C-N 3.3Å; Q437-S439 PolarHBondContact O-N 3.26Å
438E37Very low61Low171 Ų171106.7 Ų106.780%0.79956%0.564SS**  trans-56.6101.2159.9-71.8-176.615600106.6Q436 H440Q436-E438 VanDerWaalsContact C-N 3.29Å; Q436-E438 PolarHBondContact O-N 3.22Å; E438-H440 PolarHBondContact O-N 2.86Å
439S38.5Very low58.1Low114 Ų114115.6 Ų115.680%0.79761%0.611SS**  trans-70110166.354.60000107.1Q437Q437-S439 VanDerWaalsContact C-N 3.3Å; Q437-S439 PolarHBondContact O-N 3.26Å
440H38.8Very low54.9Low259 Ų259123.5 Ų123.5100%1.19965%0.653SS**  trans-46.90172.2-81.2-72000114.6E438E438-H440 PolarHBondContact O-N 2.86Å

Retrieved 440 of 440 residues in 125.3 ms (Link to these results)

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