A0A3Q0KJZ0_SCHMA Loading...

tRNA (guanine-N(7)-)-methyltransferase non-catalytic subunit

Required for the formation of N(7)-methylguanine at position 46 (m7G46) in tRNA. In the complex, it is required to stabilize and induce conformational changes of the catalytic subunit.

AlphaFold DB , UniProt , Accession A0A3Q0KJZ0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 415 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M84.3Confident84.6Confident10 Ų1023.6 Ų23.65%0.04911%0.105CC..  0136.70-67.2-68.5-65.300107.6S11 S48 L49 L50 R243 D292 P356 R357M1-S11 WeakPolarHBondContact CB-OG 3.37Å; M1-S11 PolarHBondContact N-OG 2.8Å; M1-S11 PolarHBondContact O-N 3.36Å; M1-S48 WeakPolarHBondContact CG-O 3.36Å; M1-L49 HydrophobicContact CE-CD2 4.1Å; M1-L50 HydrophobicContact CB-CB 4.07Å; M1-R243 PolarHBondContact SD-NH2 2.75Å; M1-R243 VanDerWaalsContact SD-NH2 3.37Å; M1-D292 WeakPolarHBondContact CA-OD2 3.32Å; M1-P356 HydrophobicContact CG-CG 4.4Å; M1-P356 HydrophobicContact SD-CB 4.49Å; M1-R357 HydrophobicContact SD-CB 3.99Å
2L84.6Confident84.5Confident4 Ų421.7 Ų21.72%0.02110%0.096CC..EExtended strand (participates in β ladder)trans-118.9134.1-178.1-16771.5000109V8 Y9 L10 W19 D292 A294 I303 L305 L314L2-V8 HydrophobicContact CD1-CG1 3.61Å; L2-V8 HydrophobicContact CG-CG1 4.17Å; L2-Y9 WeakPolarHBondContact CA-O 3.36Å; L2-L10 HydrophobicContact CD1-CB 4.31Å; L2-L10 HydrophobicContact CD1-CD1 4.2Å; L2-W19 HydrophobicContact CD1-CH2 3.62Å; L2-W19 HydrophobicContact CD1-CZ2 4.35Å; L2-D292 HydrophobicContact CB-CB 4.07Å; L2-D292 PolarHBondContact N-OD2 2.96Å; L2-A294 HydrophobicContact CB-CB 4.23Å; L2-A294 HydrophobicContact CD2-CB 3.75Å; L2-A294 HydrophobicContact CG-CB 3.59Å; L2-I303 HydrophobicContact CD2-CB 3.97Å; L2-I303 HydrophobicContact CD2-CG2 3.81Å; L2-I303 VanDerWaalsContact CD2-O 3.22Å; L2-I303 WeakPolarHBondContact CD2-O 3.47Å; L2-L305 HydrophobicContact CD2-CB 4.4Å; L2-L314 HydrophobicContact CD1-CD2 4.18Å
3T86.3Confident83.9Confident13 Ų1327.2 Ų27.28%0.0812%0.12CC..EExtended strand (participates in β ladder)trans-142157.2171.9-167.80000109.3Y9 L50 V52T3-Y9 HydrophobicContact CG2-CD2 4.18Å; T3-Y9 HydrophobicContact CG2-CG 4.45Å; T3-Y9 PolarHBondContact N-O 3.37Å; T3-Y9 PolarHBondContact O-N 3.07Å; T3-L50 HydrophobicContact CG2-CD2 4.02Å; T3-L50 HydrophobicContact CG2-CG 3.86Å; T3-V52 HydrophobicContact CG2-CB 4.17Å; T3-V52 HydrophobicContact CG2-CG1 4.07Å
4A82.4Confident83.4Confident16 Ų1631.6 Ų31.613%0.13214%0.136CC..EExtended strand (participates in β ladder)trans-150.9152.2-177.200000112.2E7 V8 A294 L295A4-E7 CarbonylContact C-O 3.57Å; A4-E7 VanDerWaalsContact CA-O 3.25Å; A4-E7 WeakPolarHBondContact CA-O 3.37Å; A4-V8 HydrophobicContact CB-CB 4.44Å; A4-V8 HydrophobicContact CB-CG1 4.31Å; A4-V8 HydrophobicContact CB-CG2 4.2Å; A4-A294 HydrophobicContact CB-CB 3.75Å; A4-L295 WeakPolarHBondContact CB-O 3.43Å
5C82.9Confident83.5Confident7 Ų729.5 Ų29.55%0.04713%0.127CC..SBendtrans-134.5-101.4162.961.70000108.5E7 V52C5-E7 PolarHBondContact N-O 2.81Å; C5-V52 HydrophobicContact CB-CG1 3.96Å
6R79.4Confident83.7Confident176 Ų17627.7 Ų27.766%0.66412%0.119SC*.SBendtrans-80.8-28166.5-55.5-170.3171.2173-1.3112.8
7E83.1Confident83.7Confident30 Ų3026.1 Ų26.114%0.1411%0.113CC..SBendtrans-120.1161.2176.9-68.7176-175.600108.1A4 C5 Y9 W19 N20A4-E7 CarbonylContact C-O 3.57Å; A4-E7 VanDerWaalsContact CA-O 3.25Å; A4-E7 WeakPolarHBondContact CA-O 3.37Å; C5-E7 PolarHBondContact N-O 2.81Å; E7-Y9 HydrophobicContact CB-CE1 4.35Å; E7-Y9 HydrophobicContact CB-CE2 4.01Å; E7-Y9 WeakPolarHBondContact CB-OH 3.24Å; E7-Y9 PolarHBondContact OE2-OH 3.13Å; E7-Y9 VanDerWaalsContact OE2-OH 3.04Å; E7-W19 WeakPolarHBondContact CA-O 3.39Å; E7-W19 WeakPolarHBondContact CB-O 3.25Å; E7-N20 HydrophobicContact CG-CB 4.23Å
8V85.9Confident83.7Confident0 Ų024.7 Ų24.70%011%0.106CC..EExtended strand (participates in β ladder)trans-108.9139.5179.6-1690000107.9L2 A4 G18 W19 L21 C296 I303L2-V8 HydrophobicContact CD1-CG1 3.61Å; L2-V8 HydrophobicContact CG-CG1 4.17Å; A4-V8 HydrophobicContact CB-CB 4.44Å; A4-V8 HydrophobicContact CB-CG1 4.31Å; A4-V8 HydrophobicContact CB-CG2 4.2Å; V8-G18 CarbonylContact O-C 3.55Å; V8-G18 WeakPolarHBondContact O-CA 3.38Å; V8-W19 HydrophobicContact CB-CD2 3.89Å; V8-W19 VanDerWaalsContact CB-CE2 3.48Å; V8-W19 HydrophobicContact CB-CE3 4.19Å; V8-W19 HydrophobicContact CB-CH2 3.78Å; V8-W19 HydrophobicContact CB-CZ2 3.44Å; V8-W19 VanDerWaalsContact CB-CZ2 3.44Å; V8-W19 HydrophobicContact CB-CZ3 4.12Å; V8-W19 HydrophobicContact CG1-CD2 4.48Å; V8-W19 HydrophobicContact CG1-CH2 3.28Å; V8-W19 HydrophobicContact CG1-CZ2 3.2Å; V8-W19 HydrophobicContact CG1-CZ3 3.96Å; V8-W19 HydrophobicContact CG2-CZ2 4.25Å; V8-W19 PolarHBondContact N-O 3.47Å; V8-W19 WeakPolarHBondContact O-CZ3 3.3Å; V8-W19 PolarHBondContact O-N 3.24Å; V8-L21 HydrophobicContact CG2-CD1 4.43Å; V8-L21 HydrophobicContact CG2-CD2 4.15Å; V8-L21 HydrophobicContact CG2-CG 4.13Å; V8-C296 VanDerWaalsContact CG2-SG 3.53Å; V8-I303 HydrophobicContact CG1-CB 4.38Å; V8-I303 HydrophobicContact CG1-CG1 4.34Å; V8-I303 HydrophobicContact CG1-CG2 4.33Å; V8-I303 HydrophobicContact CG2-CG1 3.87Å
9Y87.8Confident83.5Confident3 Ų323.4 Ų23.41%0.01210%0.101CC..EExtended strand (participates in β ladder)trans-125.2128-177.9-54.3-81.1000109.9L2 T3 E7 V17 V52 L59 W78L2-Y9 WeakPolarHBondContact CA-O 3.36Å; T3-Y9 HydrophobicContact CG2-CD2 4.18Å; T3-Y9 HydrophobicContact CG2-CG 4.45Å; T3-Y9 PolarHBondContact N-O 3.37Å; T3-Y9 PolarHBondContact O-N 3.07Å; E7-Y9 HydrophobicContact CB-CE1 4.35Å; E7-Y9 HydrophobicContact CB-CE2 4.01Å; E7-Y9 WeakPolarHBondContact CB-OH 3.24Å; E7-Y9 PolarHBondContact OE2-OH 3.13Å; E7-Y9 VanDerWaalsContact OE2-OH 3.04Å; Y9-V17 WeakPolarHBondContact CA-O 3.37Å; Y9-V52 HydrophobicContact CD2-CB 4.22Å; Y9-V52 HydrophobicContact CD2-CG1 4.28Å; Y9-V52 HydrophobicContact CD2-CG2 4.35Å; Y9-V52 HydrophobicContact CE2-CB 4.26Å; Y9-V52 HydrophobicContact CE2-CG1 4.37Å; Y9-V52 HydrophobicContact CE2-CG2 3.9Å; Y9-L59 HydrophobicContact CD1-CD1 3.92Å; Y9-L59 HydrophobicContact CD2-CD1 4.31Å; Y9-L59 HydrophobicContact CE1-CD1 4.38Å; Y9-L59 HydrophobicContact CG-CD1 3.89Å; Y9-W78 AromaticContact CD1-NE1 3.84Å; Y9-W78 AromaticContact CE1-CE2 3.76Å; Y9-W78 AromaticContact CE1-CZ2 3.89Å; Y9-W78 HydrophobicContact CE1-CZ2 3.89Å; Y9-W78 AromaticContact CE1-NE1 3.08Å; Y9-W78 HydrophobicContact CE2-CZ2 4.21Å; Y9-W78 AromaticContact CZ-CE2 3.91Å; Y9-W78 AromaticContact CZ-CZ2 3.54Å; Y9-W78 AromaticContact CZ-NE1 3.67Å; Y9-W78 VanDerWaalsContact OH-CZ2 3.27Å; Y9-W78 WeakPolarHBondContact OH-CZ2 3.4Å
10L87.2Confident83.2Confident1 Ų123.8 Ų23.81%0.00510%0.104CC..EExtended strand (participates in β ladder)trans-116.4122.4-179.7176.265.7000108.4L2 L12 F16 V17 W19 L305 L314 I343 L348 V351L2-L10 HydrophobicContact CD1-CB 4.31Å; L2-L10 HydrophobicContact CD1-CD1 4.2Å; L10-L12 HydrophobicContact CD2-CD2 3.92Å; L10-L12 HydrophobicContact CG-CD2 4.04Å; L10-F16 WeakPolarHBondContact O-CA 3.14Å; L10-F16 WeakPolarHBondContact O-CB 3.5Å; L10-V17 PolarHBondContact N-O 2.55Å; L10-V17 PolarHBondContact O-N 3.19Å; L10-W19 HydrophobicContact CB-CH2 3.73Å; L10-W19 HydrophobicContact CB-CZ3 3.39Å; L10-L305 HydrophobicContact CD1-CD1 3.98Å; L10-L305 HydrophobicContact CD1-CD2 3.71Å; L10-L305 HydrophobicContact CD1-CG 4.4Å; L10-L314 HydrophobicContact CD2-CD1 4.49Å; L10-I343 HydrophobicContact CD2-CD1 4.43Å; L10-L348 HydrophobicContact CD2-CD2 4.13Å; L10-V351 HydrophobicContact CD1-CG2 4.22Å; L10-V351 HydrophobicContact CD2-CG2 3.96Å; L10-V351 HydrophobicContact CG-CG2 4.31Å
11S87.2Confident82.6Confident0 Ų025.1 Ų25.10%011%0.112CC..EExtended strand (participates in β ladder)trans-75.7127.4168.483.10000110.1M1M1-S11 WeakPolarHBondContact CB-OG 3.37Å; M1-S11 PolarHBondContact N-OG 2.8Å; M1-S11 PolarHBondContact O-N 3.36Å
12L83.1Confident81.9Confident0 Ų035 Ų350%015%0.149CC..  trans-94.2-162.8166.3-52.3-175.2000108.4L10 S15 V17 F347 Q350 V351L10-L12 HydrophobicContact CD2-CD2 3.92Å; L10-L12 HydrophobicContact CG-CD2 4.04Å; L12-S15 WeakPolarHBondContact CA-O 3.38Å; L12-S15 WeakPolarHBondContact CB-O 3.15Å; L12-S15 PolarHBondContact N-O 2.83Å; L12-V17 HydrophobicContact CD1-CG2 3.8Å; L12-V17 HydrophobicContact CG-CG2 4.45Å; L12-F347 HydrophobicContact CD1-CB 3.97Å; L12-F347 HydrophobicContact CD1-CD1 3.53Å; L12-F347 HydrophobicContact CD1-CE1 4.44Å; L12-F347 HydrophobicContact CD1-CG 4.15Å; L12-F347 HydrophobicContact CD2-CB 4.48Å; L12-F347 WeakPolarHBondContact CD2-O 3.44Å; L12-Q350 HydrophobicContact CB-CB 4.05Å; L12-Q350 HydrophobicContact CD1-CB 4.49Å; L12-V351 HydrophobicContact CD2-CG2 3.95Å
13K76.5Confident81.1Confident93 Ų9341 Ų4140%0.40418%0.181SC..SBendtrans-59.9-61174.8-86.3160.9-173.6178.50111.5T46 I47 Q350K13-T46 VanDerWaalsContact O-CA 3.28Å; K13-T46 WeakPolarHBondContact O-CA 3.24Å; K13-I47 PolarHBondContact O-N 3.25Å; K13-I47 VanDerWaalsContact O-N 3.08Å; K13-Q350 VanDerWaalsContact CG-O 3.28Å; K13-Q350 WeakPolarHBondContact CG-O 3.28Å; K13-Q350 PolarHBondContact N-O 3.45Å; K13-Q350 VanDerWaalsContact N-O 3.1Å
14Y77.5Confident80.4Confident90 Ų9041.1 Ų41.135%0.35319%0.185SC..SBendtrans-127.511-17150.3-97.8000113.7L31 V34 Q350Y14-L31 WeakPolarHBondContact O-CB 3.33Å; Y14-L31 WeakPolarHBondContact O-CG 3.39Å; Y14-L31 PolarHBondContact O-N 3.13Å; Y14-V34 HydrophobicContact CG-CG1 4.25Å; Y14-Q350 PolarHBondContact OH-OE1 3.32Å
15S83.9Confident79.7Confident0 Ų043.9 Ų43.90%020%0.197CC..EExtended strand (participates in β ladder)trans-142.2168.4174.3610000109.3L12 T29 I47L12-S15 WeakPolarHBondContact CA-O 3.38Å; L12-S15 WeakPolarHBondContact CB-O 3.15Å; L12-S15 PolarHBondContact N-O 2.83Å; S15-T29 CarbonylContact C-O 3.52Å; S15-T29 VanDerWaalsContact CA-O 3.31Å; S15-T29 WeakPolarHBondContact CA-O 3.42Å; S15-T29 WeakPolarHBondContact CB-O 3.47Å; S15-I47 WeakPolarHBondContact O-CD1 3.49Å
16F86.6Confident79.2Confident0 Ų046 Ų460%021%0.209CC..EExtended strand (participates in β ladder)trans-128.6148.5163.961.9-89.7000109.3L10 T29 I47 L50 L59 Y71 W78L10-F16 WeakPolarHBondContact O-CA 3.14Å; L10-F16 WeakPolarHBondContact O-CB 3.5Å; F16-T29 HydrophobicContact CE1-CG2 3.87Å; F16-T29 HydrophobicContact CE2-CG2 4.45Å; F16-T29 VanDerWaalsContact CZ-CB 3.49Å; F16-T29 HydrophobicContact CZ-CG2 3.67Å; F16-T29 PolarHBondContact N-O 2.98Å; F16-T29 PolarHBondContact O-N 2.83Å; F16-I47 HydrophobicContact CB-CD1 4.3Å; F16-I47 HydrophobicContact CD1-CD1 4.27Å; F16-L50 HydrophobicContact CB-CD1 4.4Å; F16-L50 HydrophobicContact CB-CD2 4.2Å; F16-L50 HydrophobicContact CD1-CD1 4.42Å; F16-L50 HydrophobicContact CG-CD1 4.28Å; F16-L59 HydrophobicContact CD2-CD1 4.11Å; F16-L59 HydrophobicContact CD2-CD2 4.46Å; F16-L59 HydrophobicContact CE1-CD2 3.94Å; F16-L59 HydrophobicContact CE2-CD1 3.75Å; F16-L59 HydrophobicContact CE2-CD2 3.85Å; F16-L59 HydrophobicContact CE2-CG 4.47Å; F16-L59 HydrophobicContact CZ-CD1 4.32Å; F16-L59 HydrophobicContact CZ-CD2 3.56Å; F16-Y71 HydrophobicContact CE1-CD2 4.16Å; F16-Y71 HydrophobicContact CE1-CE1 4.21Å; F16-Y71 AromaticContact CE1-CE2 3.65Å; F16-Y71 HydrophobicContact CE1-CE2 3.65Å; F16-Y71 AromaticContact CE1-CZ 3.69Å; F16-Y71 HydrophobicContact CZ-CD1 4.26Å; F16-Y71 HydrophobicContact CZ-CD2 4.09Å; F16-Y71 HydrophobicContact CZ-CE1 4.21Å; F16-Y71 HydrophobicContact CZ-CE2 4.02Å; F16-Y71 HydrophobicContact CZ-CG 4.21Å; F16-W78 HydrophobicContact CE2-CB 4.44Å; F16-W78 AromaticContact CE2-CD1 3.84Å; F16-W78 HydrophobicContact CE2-CG 4.12Å; F16-W78 HydrophobicContact CZ-CB 4.34Å; F16-W78 HydrophobicContact CZ-CG 4.4Å
17V84.2Confident79.1Confident1 Ų138 Ų381%0.00618%0.181CC..EExtended strand (participates in β ladder)trans-115.6129.9178.6-178.70000107.9Y9 L10 L12 I25 S27 E28 F347Y9-V17 WeakPolarHBondContact CA-O 3.37Å; L10-V17 PolarHBondContact N-O 2.55Å; L10-V17 PolarHBondContact O-N 3.19Å; L12-V17 HydrophobicContact CD1-CG2 3.8Å; L12-V17 HydrophobicContact CG-CG2 4.45Å; V17-I25 HydrophobicContact CG1-CD1 4.36Å; V17-I25 HydrophobicContact CG1-CG1 4.23Å; V17-I25 HydrophobicContact CG1-CG2 3.82Å; V17-S27 CarbonylContact C-O 3.58Å; V17-S27 WeakPolarHBondContact CA-O 3.36Å; V17-E28 HydrophobicContact CG2-CB 4.35Å; V17-E28 HydrophobicContact CG2-CG 4.05Å; V17-F347 HydrophobicContact CG2-CD1 4.18Å; V17-F347 HydrophobicContact CG2-CE1 4.32Å; V17-F347 HydrophobicContact CG2-CG 4.45Å
18G83.6Confident79Confident0 Ų041.2 Ų41.20%020%0.195CC..EExtended strand (participates in β ladder)trans-101.5133.1170.600000110.9V8 V26 S27V8-G18 CarbonylContact O-C 3.55Å; V8-G18 WeakPolarHBondContact O-CA 3.38Å; G18-V26 PolarHBondContact O-N 3.3Å; G18-S27 PolarHBondContact N-O 3.03Å; G18-S27 PolarHBondContact O-N 3.06Å; G18-S27 VanDerWaalsContact O-O 3.09Å
19W80.8Confident78.7Confident0 Ų042.2 Ų42.20%020%0.202CC..EExtended strand (participates in β ladder)trans-138.5151.6175.674.6100.1000111.8L2 E7 V8 L10 G24 I25 I303 L314 I343L2-W19 HydrophobicContact CD1-CH2 3.62Å; L2-W19 HydrophobicContact CD1-CZ2 4.35Å; E7-W19 WeakPolarHBondContact CA-O 3.39Å; E7-W19 WeakPolarHBondContact CB-O 3.25Å; V8-W19 HydrophobicContact CB-CD2 3.89Å; V8-W19 VanDerWaalsContact CB-CE2 3.48Å; V8-W19 HydrophobicContact CB-CE3 4.19Å; V8-W19 HydrophobicContact CB-CH2 3.78Å; V8-W19 HydrophobicContact CB-CZ2 3.44Å; V8-W19 VanDerWaalsContact CB-CZ2 3.44Å; V8-W19 HydrophobicContact CB-CZ3 4.12Å; V8-W19 HydrophobicContact CG1-CD2 4.48Å; V8-W19 HydrophobicContact CG1-CH2 3.28Å; V8-W19 HydrophobicContact CG1-CZ2 3.2Å; V8-W19 HydrophobicContact CG1-CZ3 3.96Å; V8-W19 HydrophobicContact CG2-CZ2 4.25Å; V8-W19 PolarHBondContact N-O 3.47Å; V8-W19 WeakPolarHBondContact O-CZ3 3.3Å; V8-W19 PolarHBondContact O-N 3.24Å; L10-W19 HydrophobicContact CB-CH2 3.73Å; L10-W19 HydrophobicContact CB-CZ3 3.39Å; W19-G24 CarbonylContact C-O 3.53Å; W19-G24 WeakPolarHBondContact CA-O 3.2Å; W19-G24 WeakPolarHBondContact CB-O 3.42Å; W19-I25 HydrophobicContact CB-CG1 4.48Å; W19-I303 HydrophobicContact CZ2-CG2 4.37Å; W19-L314 HydrophobicContact CH2-CD1 3.74Å; W19-L314 HydrophobicContact CH2-CD2 4.44Å; W19-L314 HydrophobicContact CZ2-CD1 3.54Å; W19-L314 HydrophobicContact CZ2-CD2 4.43Å; W19-I343 HydrophobicContact CD2-CD1 3.75Å; W19-I343 HydrophobicContact CD2-CG1 4.45Å; W19-I343 HydrophobicContact CE3-CD1 3.65Å; W19-I343 HydrophobicContact CG-CD1 4.44Å; W19-I343 HydrophobicContact CH2-CD1 3.85Å; W19-I343 HydrophobicContact CZ2-CD1 3.96Å; W19-I343 HydrophobicContact CZ3-CD1 3.71Å
20N77.5Confident78.3Confident32 Ų3245.4 Ų45.417%0.17122%0.224CC..EExtended strand (participates in β ladder)trans-98.7131.7171.2-174.1-67.9000108.2E7 R22 N23 G24 V26E7-N20 HydrophobicContact CG-CB 4.23Å; N20-R22 PolarHBondContact O-N 2.96Å; N20-R22 WeakPolarHBondContact OD1-CB 3.24Å; N20-R22 PolarHBondContact OD1-N 3.22Å; N20-N23 HydrophobicContact CB-CB 4.16Å; N20-N23 PolarHBondContact O-N 3.17Å; N20-N23 PolarHBondContact OD1-N 3.04Å; N20-G24 PolarHBondContact N-O 2.94Å; N20-G24 WeakPolarHBondContact O-CA 3.44Å; N20-G24 PolarHBondContact O-N 3.41Å; N20-V26 HydrophobicContact CB-CG2 3.53Å
21L70.2Confident77.8Confident51 Ų5145.7 Ų45.727%0.26723%0.225SC..THydrogen-bonded Turntrans-60.9-19.3-178.6-66172.9000114.1V8 R301 I303V8-L21 HydrophobicContact CG2-CD1 4.43Å; V8-L21 HydrophobicContact CG2-CD2 4.15Å; V8-L21 HydrophobicContact CG2-CG 4.13Å; L21-R301 VanDerWaalsContact CD1-CD 3.41Å; L21-R301 HydrophobicContact CD1-CG 4.49Å; L21-I303 HydrophobicContact CD1-CD1 4.01Å; L21-I303 HydrophobicContact CD2-CD1 3.69Å; L21-I303 HydrophobicContact CD2-CG1 4.33Å; L21-I303 HydrophobicContact CG-CD1 4.5Å
22R69.9Low77.3Confident217 Ų21747.1 Ų47.182%0.81924%0.235SC*.THydrogen-bonded Turntrans-95.5-37.2176.3-59.8-177.5-177.8174.31.1113N20N20-R22 PolarHBondContact O-N 2.96Å; N20-R22 WeakPolarHBondContact OD1-CB 3.24Å; N20-R22 PolarHBondContact OD1-N 3.22Å
23N66.7Low76.5Confident130 Ų13052.4 Ų52.470%0.69526%0.263SS*.THydrogen-bonded Turntrans-106.5-3.1-168.3-57.4-19.1000113.7N20N20-N23 HydrophobicContact CB-CB 4.16Å; N20-N23 PolarHBondContact O-N 3.17Å; N20-N23 PolarHBondContact OD1-N 3.04Å
24G71.5Confident75.7Confident16 Ų1651 Ų5117%0.16526%0.262CS..EExtended strand (participates in β ladder)trans78-153.8-174.100000112.3W19 N20 V26W19-G24 CarbonylContact C-O 3.53Å; W19-G24 WeakPolarHBondContact CA-O 3.2Å; W19-G24 WeakPolarHBondContact CB-O 3.42Å; N20-G24 PolarHBondContact N-O 2.94Å; N20-G24 WeakPolarHBondContact O-CA 3.44Å; N20-G24 PolarHBondContact O-N 3.41Å; G24-V26 PolarHBondContact O-N 3.2Å
25I68.8Low74.6Confident75 Ų7551.6 Ų51.639%0.38528%0.275SS..EExtended strand (participates in β ladder)trans-61.8126.8-177.1-60.6174.8000109.9V17 W19 F347V17-I25 HydrophobicContact CG1-CD1 4.36Å; V17-I25 HydrophobicContact CG1-CG1 4.23Å; V17-I25 HydrophobicContact CG1-CG2 3.82Å; W19-I25 HydrophobicContact CB-CG1 4.48Å; I25-F347 HydrophobicContact CD1-CD2 4.37Å; I25-F347 HydrophobicContact CD1-CE2 4.07Å
26V72.3Confident73.2Confident50 Ų5056.8 Ų56.830%0.30330%0.301SS..EExtended strand (participates in β ladder)trans-105.3-34.8179179.90000110.6G18 N20 G24G18-V26 PolarHBondContact O-N 3.3Å; N20-V26 HydrophobicContact CB-CG2 3.53Å; G24-V26 PolarHBondContact O-N 3.2Å
27S77.7Confident71.5Confident10 Ų1059.2 Ų59.27%0.0731%0.314CS..EExtended strand (participates in β ladder)trans-151.7145.9-17954.50000111.9V17 G18V17-S27 CarbonylContact C-O 3.58Å; V17-S27 WeakPolarHBondContact CA-O 3.36Å; G18-S27 PolarHBondContact N-O 3.03Å; G18-S27 PolarHBondContact O-N 3.06Å; G18-S27 VanDerWaalsContact O-O 3.09Å
28E80Confident70Confident96 Ų9664.6 Ų64.645%0.44935%0.349SS..EExtended strand (participates in β ladder)trans-123136.6162176.4175.9-170.300107.5V17 F347V17-E28 HydrophobicContact CG2-CB 4.35Å; V17-E28 HydrophobicContact CG2-CG 4.05Å; E28-F347 VanDerWaalsContact OE1-CE1 3.31Å; E28-F347 WeakPolarHBondContact OE1-CE1 3.42Å; E28-F347 WeakPolarHBondContact OE2-CZ 3.33Å
29T79.8Confident68.6Low21 Ų2172.2 Ų72.213%0.12939%0.385CS..EExtended strand (participates in β ladder)trans-139.1118.5-180-58.80000109.7S15 F16 Y71S15-T29 CarbonylContact C-O 3.52Å; S15-T29 VanDerWaalsContact CA-O 3.31Å; S15-T29 WeakPolarHBondContact CA-O 3.42Å; S15-T29 WeakPolarHBondContact CB-O 3.47Å; F16-T29 HydrophobicContact CE1-CG2 3.87Å; F16-T29 HydrophobicContact CE2-CG2 4.45Å; F16-T29 VanDerWaalsContact CZ-CB 3.49Å; F16-T29 HydrophobicContact CZ-CG2 3.67Å; F16-T29 PolarHBondContact N-O 2.98Å; F16-T29 PolarHBondContact O-N 2.83Å; T29-Y71 HydrophobicContact CG2-CD1 4.12Å; T29-Y71 HydrophobicContact CG2-CE1 3.53Å
30C79.7Confident67.2Low71 Ų7175.6 Ų75.648%0.4840%0.399SS..EExtended strand (participates in β ladder)trans-80.4148.6174.2-64.90000110.9
31L77.5Confident66.1Low7 Ų777.4 Ų77.44%0.03743%0.426CS..PPolyproline II helixtrans-63.2143.2165.7-64.9-175.7000109.4Y14 V34 I47 F69Y14-L31 WeakPolarHBondContact O-CB 3.33Å; Y14-L31 WeakPolarHBondContact O-CG 3.39Å; Y14-L31 PolarHBondContact O-N 3.13Å; L31-V34 HydrophobicContact CB-CG2 4.2Å; L31-V34 VanDerWaalsContact O-CG2 3.31Å; L31-V34 WeakPolarHBondContact O-CG2 3.49Å; L31-I47 HydrophobicContact CD1-CD1 4.27Å; L31-I47 HydrophobicContact CD1-CG1 3.69Å; L31-I47 HydrophobicContact CD2-CD1 4.08Å; L31-I47 HydrophobicContact CD2-CG1 4.2Å; L31-I47 HydrophobicContact CG-CD1 4.12Å; L31-I47 HydrophobicContact CG-CG1 4.1Å; L31-F69 HydrophobicContact CD1-CE2 4.01Å; L31-F69 HydrophobicContact CD1-CZ 4.37Å; L31-F69 HydrophobicContact CD2-CD2 3.64Å; L31-F69 HydrophobicContact CD2-CE2 3.7Å; L31-F69 HydrophobicContact CD2-CG 4.08Å; L31-F69 HydrophobicContact CD2-CZ 4.18Å; L31-F69 HydrophobicContact CG-CE2 4.37Å
32P75.3Confident65.3Low30 Ų3076.7 Ų76.720%0.19543%0.431CS..SBendtrans-68.5155.2171.233.2-38.6000110.5V34 F69 L80P32-V34 PolarHBondContact O-N 3.38Å; P32-F69 HydrophobicContact CG-CD1 3.82Å; P32-F69 HydrophobicContact CG-CE1 3.48Å; P32-F69 VanDerWaalsContact CG-CE1 3.48Å; P32-L80 HydrophobicContact CB-CD2 4.12Å; P32-L80 HydrophobicContact CG-CD2 3.67Å
33D66.7Low65.1Low111 Ų11174.8 Ų74.859%0.59442%0.423SS*.  trans49.253.1173.7-52.9-38000113.5V35 R67D33-V35 PolarHBondContact O-N 2.95Å; D33-R67 PolarHBondContact O-NH1 2.99Å
34V60Low65.3Low62 Ų6271.9 Ų71.938%0.37641%0.41SS..  trans-74.358.4165.6-167.30000108.5Y14 L31 P32 P45Y14-V34 HydrophobicContact CG-CG1 4.25Å; L31-V34 HydrophobicContact CB-CG2 4.2Å; L31-V34 VanDerWaalsContact O-CG2 3.31Å; L31-V34 WeakPolarHBondContact O-CG2 3.49Å; P32-V34 PolarHBondContact O-N 3.38Å; V34-P45 HydrophobicContact CG1-CG 4.26Å
35V54.4Low65.8Low104 Ų10471.1 Ų71.163%0.6340%0.403SS*.  trans-93.7132.7169.6-176.30000106.4D33 D37D33-V35 PolarHBondContact O-N 2.95Å; V35-D37 VanDerWaalsContact C-N 3.31Å; V35-D37 PolarHBondContact O-N 3.33Å
36I55.4Low66.6Low108 Ų10869.2 Ų69.255%0.55439%0.394SS*.  trans-63.198.2171.5-63174.9000106.5P38 G42I36-P38 VanDerWaalsContact O-CD 3.23Å; I36-P38 WeakPolarHBondContact O-CD 3.26Å; I36-G42 VanDerWaalsContact CG2-CA 3.41Å
37D49.6Very low67.5Low52 Ų5266.8 Ų66.828%0.27838%0.38SS..  trans-73.8115.2-177.8-172-15.2000109.2V35 E39 F40 G42V35-D37 VanDerWaalsContact C-N 3.31Å; V35-D37 PolarHBondContact O-N 3.33Å; D37-E39 PolarHBondContact O-N 3.09Å; D37-E39 WeakPolarHBondContact OD1-CB 3.4Å; D37-E39 PolarHBondContact OD1-N 3Å; D37-F40 HydrophobicContact CB-CD2 3.92Å; D37-F40 PolarHBondContact O-N 3.44Å; D37-F40 VanDerWaalsContact O-N 3.14Å; D37-F40 WeakPolarHBondContact OD2-CD2 3.49Å; D37-F40 WeakPolarHBondContact OD2-CE2 3.33Å; D37-G42 PolarHBondContact O-N 3.32Å
38P53Low68.1Low113 Ų11366.9 Ų66.973%0.73438%0.38SS*.G310 helixtrans-62.5-25177.923.9-30.7000112.6I36 F40 G41I36-P38 VanDerWaalsContact O-CD 3.23Å; I36-P38 WeakPolarHBondContact O-CD 3.26Å; P38-F40 PolarHBondContact O-N 3.46Å; P38-G41 PolarHBondContact O-N 2.79Å; P38-G41 VanDerWaalsContact O-N 3.15Å
39E54Low68.8Low160 Ų16063.2 Ų63.275%0.74836%0.364SS*.G310 helixtrans-61-29.5175.1-74.3-162.2156.800112.3D37D37-E39 PolarHBondContact O-N 3.09Å; D37-E39 WeakPolarHBondContact OD1-CB 3.4Å; D37-E39 PolarHBondContact OD1-N 3Å
40F51Low69.6Low71 Ų7162.7 Ų62.731%0.31136%0.36SS..G310 helixtrans-97.621.5-179.9-65.9-78.7000113.3D37 P38 G42 R43 L65D37-F40 HydrophobicContact CB-CD2 3.92Å; D37-F40 PolarHBondContact O-N 3.44Å; D37-F40 VanDerWaalsContact O-N 3.14Å; D37-F40 WeakPolarHBondContact OD2-CD2 3.49Å; D37-F40 WeakPolarHBondContact OD2-CE2 3.33Å; P38-F40 PolarHBondContact O-N 3.46Å; F40-G42 VanDerWaalsContact C-N 3.29Å; F40-G42 PolarHBondContact O-N 3.24Å; F40-R43 WeakPolarHBondContact O-CB 3.36Å; F40-R43 WeakPolarHBondContact O-CG 3.43Å; F40-R43 PolarHBondContact O-N 2.62Å; F40-L65 HydrophobicContact CB-CD2 4.16Å; F40-L65 HydrophobicContact CD1-CD2 3.92Å; F40-L65 HydrophobicContact CD2-CD1 4.4Å; F40-L65 HydrophobicContact CD2-CD2 4.3Å; F40-L65 HydrophobicContact CE1-CD2 4.4Å; F40-L65 HydrophobicContact CG-CD2 3.86Å
41G54.4Low70.3Confident71 Ų7160.4 Ų60.473%0.73234%0.344SS*.THydrogen-bonded Turntrans67.229.4176.300000113.2P38 R43P38-G41 PolarHBondContact O-N 2.79Å; P38-G41 VanDerWaalsContact O-N 3.15Å; G41-R43 VanDerWaalsContact C-N 3.3Å; G41-R43 PolarHBondContact O-N 2.92Å
42G54.7Low71.1Confident35 Ų3560.7 Ų60.736%0.36135%0.346SS..THydrogen-bonded Turntrans74.417.1-17900000114.7I36 D37 F40 V44I36-G42 VanDerWaalsContact CG2-CA 3.41Å; D37-G42 PolarHBondContact O-N 3.32Å; F40-G42 VanDerWaalsContact C-N 3.29Å; F40-G42 PolarHBondContact O-N 3.24Å; G42-V44 PolarHBondContact O-N 2.81Å
43R64.2Low72Confident177 Ų17759.3 Ų59.367%0.66834%0.337SS*.PPolyproline II helixtrans-71.7125.2177.4-74.3-178.5179.4-167.30110.9F40 G41F40-R43 WeakPolarHBondContact O-CB 3.36Å; F40-R43 WeakPolarHBondContact O-CG 3.43Å; F40-R43 PolarHBondContact O-N 2.62Å; G41-R43 VanDerWaalsContact C-N 3.3Å; G41-R43 PolarHBondContact O-N 2.92Å
44V72.2Confident73.1Confident69 Ų6957.6 Ų57.642%0.41833%0.334SS..PPolyproline II helixtrans-69.9131.8171.5-176.90000108.8G42G42-V44 PolarHBondContact O-N 2.81Å
45P81.3Confident74.5Confident1 Ų160.9 Ų60.91%0.00634%0.343CS..PPolyproline II helixtrans-63.3138.217624.4-32.6000111V34 N64 L65V34-P45 HydrophobicContact CG1-CG 4.26Å; P45-N64 WeakPolarHBondContact CA-OD1 3.2Å; P45-L65 HydrophobicContact CB-CD1 3.8Å; P45-L65 HydrophobicContact CB-CG 4.17Å; P45-L65 HydrophobicContact CG-CD1 4.45Å
46T86.3Confident76.2Confident34 Ų3456.4 Ų56.421%0.20932%0.317CS..  trans-122129175.9-55.10000110K13 S48 D63 N64 P352K13-T46 VanDerWaalsContact O-CA 3.28Å; K13-T46 WeakPolarHBondContact O-CA 3.24Å; T46-S48 PolarHBondContact O-N 2.85Å; T46-S48 VanDerWaalsContact O-N 3.13Å; T46-D63 CarbonylContact O-C 3.55Å; T46-D63 VanDerWaalsContact O-CA 3.24Å; T46-D63 WeakPolarHBondContact O-CA 3.37Å; T46-D63 WeakPolarHBondContact O-CB 3.5Å; T46-N64 PolarHBondContact N-OD1 2.87Å; T46-N64 PolarHBondContact O-N 3.26Å; T46-P352 HydrophobicContact CG2-CB 4.11Å; T46-P352 HydrophobicContact CG2-CG 3.51Å
47I90.5Very high78Confident0 Ų053.4 Ų53.40%031%0.306CS..EExtended strand (participates in β ladder)trans-61.3117.3171-61.7175.5000108.9K13 S15 F16 L31 L49 L50 A61 P356K13-I47 PolarHBondContact O-N 3.25Å; K13-I47 VanDerWaalsContact O-N 3.08Å; S15-I47 WeakPolarHBondContact O-CD1 3.49Å; F16-I47 HydrophobicContact CB-CD1 4.3Å; F16-I47 HydrophobicContact CD1-CD1 4.27Å; L31-I47 HydrophobicContact CD1-CD1 4.27Å; L31-I47 HydrophobicContact CD1-CG1 3.69Å; L31-I47 HydrophobicContact CD2-CD1 4.08Å; L31-I47 HydrophobicContact CD2-CG1 4.2Å; L31-I47 HydrophobicContact CG-CD1 4.12Å; L31-I47 HydrophobicContact CG-CG1 4.1Å; I47-L49 VanDerWaalsContact CG2-O 3.28Å; I47-L49 WeakPolarHBondContact CG2-O 3.41Å; I47-L50 HydrophobicContact CG2-CB 4.5Å; I47-A61 HydrophobicContact CG2-CB 4.34Å; I47-P356 WeakPolarHBondContact O-CG 3.43Å
48S91.2Very high80.1Confident11 Ų1153 Ų538%0.07730%0.301CS..EExtended strand (participates in β ladder)trans-99.9-25.9-178.764.90000113.2M1 T46 A62 D63 Q89 P356M1-S48 WeakPolarHBondContact CG-O 3.36Å; T46-S48 PolarHBondContact O-N 2.85Å; T46-S48 VanDerWaalsContact O-N 3.13Å; S48-A62 WeakPolarHBondContact CA-O 3.49Å; S48-A62 PolarHBondContact N-O 3.39Å; S48-A62 PolarHBondContact OG-O 3.43Å; S48-D63 PolarHBondContact OG-O 3.39Å; S48-Q89 PolarHBondContact OG-NE2 3.33Å; S48-P356 WeakPolarHBondContact O-CB 3.47Å
49L94.5Very high82.1Confident19 Ų1947.6 Ų47.610%0.09927%0.266CS..EExtended strand (participates in β ladder)trans-140.5143.9177.5-62.2169.3000109.7M1 I47 A61 A62 A90 L93M1-L49 HydrophobicContact CE-CD2 4.1Å; I47-L49 VanDerWaalsContact CG2-O 3.28Å; I47-L49 WeakPolarHBondContact CG2-O 3.41Å; L49-A61 CarbonylContact O-C 3.59Å; L49-A61 VanDerWaalsContact O-CA 3.29Å; L49-A61 WeakPolarHBondContact O-CA 3.49Å; L49-A62 HydrophobicContact CB-CB 4.29Å; L49-A62 PolarHBondContact N-O 3.13Å; L49-A62 PolarHBondContact O-N 3Å; L49-A90 HydrophobicContact CD1-CB 3.59Å; L49-L93 HydrophobicContact CB-CD1 3.91Å; L49-L93 HydrophobicContact CB-CG 4.23Å; L49-L93 HydrophobicContact CD1-CD1 4.48Å; L49-L93 HydrophobicContact CD1-CG 4.01Å
50L94.8Very high84.1Confident10 Ų1040 Ų405%0.05223%0.23CC..EExtended strand (participates in β ladder)trans-144.3129.1175.6-172.369.7000107.7M1 T3 F16 I47 L59 S60 A61M1-L50 HydrophobicContact CB-CB 4.07Å; T3-L50 HydrophobicContact CG2-CD2 4.02Å; T3-L50 HydrophobicContact CG2-CG 3.86Å; F16-L50 HydrophobicContact CB-CD1 4.4Å; F16-L50 HydrophobicContact CB-CD2 4.2Å; F16-L50 HydrophobicContact CD1-CD1 4.42Å; F16-L50 HydrophobicContact CG-CD1 4.28Å; I47-L50 HydrophobicContact CG2-CB 4.5Å; L50-L59 HydrophobicContact CD1-CD1 4.27Å; L50-L59 HydrophobicContact CD1-CD2 3.76Å; L50-L59 HydrophobicContact CD1-CG 4.13Å; L50-S60 WeakPolarHBondContact CA-O 3.37Å; L50-A61 HydrophobicContact CD1-CB 3.85Å
51T94.9Very high86.2Confident23 Ų2336.6 Ų36.614%0.14122%0.216CC..EExtended strand (participates in β ladder)trans-144146.3177.4-169.80000110.4L59 S60 L93 F95 L102T51-L59 WeakPolarHBondContact O-CA 3.38Å; T51-S60 PolarHBondContact N-O 3.21Å; T51-S60 PolarHBondContact O-N 3.21Å; T51-L93 HydrophobicContact CG2-CB 3.59Å; T51-L93 HydrophobicContact CG2-CD1 4.31Å; T51-F95 HydrophobicContact CG2-CD2 3.9Å; T51-F95 HydrophobicContact CG2-CE2 3.76Å; T51-L102 HydrophobicContact CG2-CD1 4.41Å
52V94.8Very high88.2Confident14 Ų1433.2 Ų33.29%0.08518%0.181CC..EExtended strand (participates in β ladder)trans-120144176.868.40000109.3T3 C5 Y9 Y58 W78T3-V52 HydrophobicContact CG2-CB 4.17Å; T3-V52 HydrophobicContact CG2-CG1 4.07Å; C5-V52 HydrophobicContact CB-CG1 3.96Å; Y9-V52 HydrophobicContact CD2-CB 4.22Å; Y9-V52 HydrophobicContact CD2-CG1 4.28Å; Y9-V52 HydrophobicContact CD2-CG2 4.35Å; Y9-V52 HydrophobicContact CE2-CB 4.26Å; Y9-V52 HydrophobicContact CE2-CG1 4.37Å; Y9-V52 HydrophobicContact CE2-CG2 3.9Å; V52-Y58 WeakPolarHBondContact CG2-O 3.3Å; V52-W78 HydrophobicContact CG2-CH2 4.13Å; V52-W78 HydrophobicContact CG2-CZ2 4.27Å
53S94.7Very high90Very high1 Ų131.6 Ų31.61%0.00716%0.164CC..  trans-72.5158.8178.974.80000111.5K55 G56 S57 Y58 E99S53-K55 VanDerWaalsContact C-N 3.28Å; S53-K55 PolarHBondContact O-N 3Å; S53-G56 WeakPolarHBondContact O-CA 2.98Å; S53-G56 PolarHBondContact O-N 3.36Å; S53-S57 PolarHBondContact OG-N 2.95Å; S53-S57 VanDerWaalsContact OG-N 3.13Å; S53-Y58 PolarHBondContact N-O 3.32Å; S53-Y58 PolarHBondContact OG-N 2.97Å; S53-Y58 PolarHBondContact OG-O 3.48Å; S53-E99 WeakPolarHBondContact CB-OE1 3.23Å; S53-E99 PolarHBondContact OG-OE1 2.95Å
54S90.1Very high91.1Very high75 Ų7525.8 Ų25.852%0.52415%0.146SC..THydrogen-bonded Turntrans-57.9-34.7-170.655.90000114.1P97 E99S54-P97 PolarHBondContact OG-O 3.1Å; S54-E99 PolarHBondContact N-OE1 3.38Å
55K89.6Confident92Very high131 Ų13123.3 Ų23.357%0.5713%0.131SC*.THydrogen-bonded Turntrans-92.9-1.6176.7-51.3177.5-172.2160.10112.8S53 S57 E99S53-K55 VanDerWaalsContact C-N 3.28Å; S53-K55 PolarHBondContact O-N 3Å; K55-S57 VanDerWaalsContact C-N 3.27Å; K55-S57 PolarHBondContact O-N 3.17Å; K55-E99 WeakPolarHBondContact CA-OE1 3.46Å; K55-E99 VanDerWaalsContact CB-OE1 3.26Å; K55-E99 WeakPolarHBondContact CB-OE1 3.47Å; K55-E99 WeakPolarHBondContact CD-OE2 3.49Å; K55-E99 PolarHBondContact N-OE1 2.97Å
56G89.7Confident92.5Very high9 Ų927 Ų279%0.09315%0.146CC..SBendtrans70.721-176.200000114S53 N73 W78S53-G56 WeakPolarHBondContact O-CA 2.98Å; S53-G56 PolarHBondContact O-N 3.36Å; G56-N73 VanDerWaalsContact O-CB 3.26Å; G56-N73 WeakPolarHBondContact O-CB 3.38Å; G56-W78 WeakPolarHBondContact O-CH2 3.26Å
57S92.3Very high92.9Very high46 Ų4627 Ų2732%0.32214%0.143SC..SBendtrans-80.4-30.1-179.1-640000112.2S53 K55 V72 N73 E99S53-S57 PolarHBondContact OG-N 2.95Å; S53-S57 VanDerWaalsContact OG-N 3.13Å; K55-S57 VanDerWaalsContact C-N 3.27Å; K55-S57 PolarHBondContact O-N 3.17Å; S57-V72 WeakPolarHBondContact O-CA 3.31Å; S57-N73 PolarHBondContact O-N 2.89Å; S57-E99 WeakPolarHBondContact CB-OE2 3.49Å; S57-E99 PolarHBondContact OG-OE2 2.97Å
58Y94.8Very high93.1Very high42 Ų4227.1 Ų27.117%0.16514%0.143CC..EExtended strand (participates in β ladder)trans-128.6148.1-179.2-53.6-79.2000111.3V52 S53 Y71 V72 F95 E99 L116 L118V52-Y58 WeakPolarHBondContact CG2-O 3.3Å; S53-Y58 PolarHBondContact N-O 3.32Å; S53-Y58 PolarHBondContact OG-N 2.97Å; S53-Y58 PolarHBondContact OG-O 3.48Å; Y58-Y71 WeakPolarHBondContact CA-O 3.37Å; Y58-V72 HydrophobicContact CD1-CG2 3.9Å; Y58-V72 HydrophobicContact CE1-CG2 3.89Å; Y58-F95 HydrophobicContact CG-CE1 4.33Å; Y58-E99 HydrophobicContact CD2-CB 4.14Å; Y58-E99 HydrophobicContact CE2-CB 4.01Å; Y58-L116 HydrophobicContact CD2-CD1 3.98Å; Y58-L116 HydrophobicContact CE2-CD1 4.18Å; Y58-L116 HydrophobicContact CG-CD1 4.16Å; Y58-L118 HydrophobicContact CE1-CD1 3.72Å; Y58-L118 HydrophobicContact CE1-CG 4.46Å
59L95.1Very high93.3Very high0 Ų026.6 Ų26.60%014%0.14CC..EExtended strand (participates in β ladder)trans-132.7137.4169.1176.3153000108.1Y9 F16 L50 T51 Y71 W78Y9-L59 HydrophobicContact CD1-CD1 3.92Å; Y9-L59 HydrophobicContact CD2-CD1 4.31Å; Y9-L59 HydrophobicContact CE1-CD1 4.38Å; Y9-L59 HydrophobicContact CG-CD1 3.89Å; F16-L59 HydrophobicContact CD2-CD1 4.11Å; F16-L59 HydrophobicContact CD2-CD2 4.46Å; F16-L59 HydrophobicContact CE1-CD2 3.94Å; F16-L59 HydrophobicContact CE2-CD1 3.75Å; F16-L59 HydrophobicContact CE2-CD2 3.85Å; F16-L59 HydrophobicContact CE2-CG 4.47Å; F16-L59 HydrophobicContact CZ-CD1 4.32Å; F16-L59 HydrophobicContact CZ-CD2 3.56Å; L50-L59 HydrophobicContact CD1-CD1 4.27Å; L50-L59 HydrophobicContact CD1-CD2 3.76Å; L50-L59 HydrophobicContact CD1-CG 4.13Å; T51-L59 WeakPolarHBondContact O-CA 3.38Å; L59-Y71 HydrophobicContact CD2-CD2 3.64Å; L59-Y71 HydrophobicContact CD2-CE2 4.26Å; L59-Y71 HydrophobicContact CD2-CG 4.29Å; L59-Y71 PolarHBondContact N-O 3.25Å; L59-Y71 PolarHBondContact O-N 3.06Å; L59-W78 HydrophobicContact CB-CD2 4.11Å; L59-W78 HydrophobicContact CB-CE3 3.78Å; L59-W78 HydrophobicContact CB-CH2 3.49Å; L59-W78 VanDerWaalsContact CB-CH2 3.49Å; L59-W78 HydrophobicContact CB-CZ2 3.82Å; L59-W78 HydrophobicContact CB-CZ3 3.47Å; L59-W78 VanDerWaalsContact CB-CZ3 3.47Å; L59-W78 HydrophobicContact CD1-CD2 4.38Å; L59-W78 HydrophobicContact CD1-CH2 4.49Å; L59-W78 HydrophobicContact CD1-CZ2 3.96Å
60S95.9Very high93.3Very high0 Ų025.8 Ų25.80%014%0.136CC..EExtended strand (participates in β ladder)trans-125.1138.4173.8-175.30000110.9L50 T51 L68 F69 L102L50-S60 WeakPolarHBondContact CA-O 3.37Å; T51-S60 PolarHBondContact N-O 3.21Å; T51-S60 PolarHBondContact O-N 3.21Å; S60-L68 WeakPolarHBondContact OG-CD1 3.49Å; S60-F69 VanDerWaalsContact CA-O 3.23Å; S60-F69 WeakPolarHBondContact CA-O 3.38Å; S60-F69 PolarHBondContact OG-O 3.39Å; S60-L102 WeakPolarHBondContact OG-CD2 3.25Å
61A95.3Very high93.2Very high0 Ų025.5 Ų25.50%013%0.134CC..EExtended strand (participates in β ladder)trans-124.7144.5174.100000109I47 L49 L50 F69I47-A61 HydrophobicContact CG2-CB 4.34Å; L49-A61 CarbonylContact O-C 3.59Å; L49-A61 VanDerWaalsContact O-CA 3.29Å; L49-A61 WeakPolarHBondContact O-CA 3.49Å; L50-A61 HydrophobicContact CD1-CB 3.85Å; A61-F69 HydrophobicContact CB-CD2 4.43Å; A61-F69 PolarHBondContact N-O 2.77Å; A61-F69 VanDerWaalsContact N-O 3.08Å; A61-F69 PolarHBondContact O-N 3.13Å
62A94.8Very high93.1Very high1 Ų125.1 Ų25.11%0.00813%0.132CC..EExtended strand (participates in β ladder)trans-129.3140.2169.200000110.9S48 L49 R67 L68 A90 L93S48-A62 WeakPolarHBondContact CA-O 3.49Å; S48-A62 PolarHBondContact N-O 3.39Å; S48-A62 PolarHBondContact OG-O 3.43Å; L49-A62 HydrophobicContact CB-CB 4.29Å; L49-A62 PolarHBondContact N-O 3.13Å; L49-A62 PolarHBondContact O-N 3Å; A62-R67 VanDerWaalsContact CA-O 3.25Å; A62-R67 WeakPolarHBondContact CA-O 3.29Å; A62-L68 HydrophobicContact CB-CD1 4.02Å; A62-A90 HydrophobicContact CB-CB 3.9Å; A62-L93 HydrophobicContact CB-CD1 4.01Å
63D92.3Very high92.9Very high0 Ų026.5 Ų26.50%014%0.138CC..EExtended strand (participates in β ladder)trans-103.9174.1-179.674.711.2000113.7T46 S48 L65 K66 R67 F69T46-D63 CarbonylContact O-C 3.55Å; T46-D63 VanDerWaalsContact O-CA 3.24Å; T46-D63 WeakPolarHBondContact O-CA 3.37Å; T46-D63 WeakPolarHBondContact O-CB 3.5Å; S48-D63 PolarHBondContact OG-O 3.39Å; D63-L65 PolarHBondContact O-N 3.37Å; D63-L65 VanDerWaalsContact OD1-C 3.25Å; D63-L65 VanDerWaalsContact OD1-CA 3.29Å; D63-L65 WeakPolarHBondContact OD1-CA 3.45Å; D63-L65 WeakPolarHBondContact OD1-CB 3.28Å; D63-L65 PolarHBondContact OD1-N 3.31Å; D63-K66 PolarHBondContact O-N 3.4Å; D63-K66 PolarHBondContact OD1-N 2.82Å; D63-K66 VanDerWaalsContact OD1-N 3.1Å; D63-R67 PolarHBondContact N-O 2.81Å; D63-R67 WeakPolarHBondContact OD1-CB 3.25Å; D63-R67 PolarHBondContact OD1-N 3.36Å; D63-R67 IonicContact OD2-CZ 3.68Å; D63-R67 IonicContact OD2-NE 3.94Å; D63-R67 PolarHBondContact OD2-NE 2.72Å; D63-R67 IonicContact OD2-NH2 2.67Å; D63-R67 PolarHBondContact OD2-NH2 2.79Å; D63-F69 HydrophobicContact CB-CE2 4.44Å
64N88.8Confident92.5Very high56 Ų5634.4 Ų34.430%0.29917%0.168SC..THydrogen-bonded Turntrans-72.9-5.417565.8-16.1000114.6P45 T46P45-N64 WeakPolarHBondContact CA-OD1 3.2Å; T46-N64 PolarHBondContact N-OD1 2.87Å; T46-N64 PolarHBondContact O-N 3.26Å
65L90.4Very high92.1Very high17 Ų1738.6 Ų38.69%0.08919%0.185CC..THydrogen-bonded Turntrans-97.913.4174.8-56.6-172.6000112.5F40 P45 D63 R67F40-L65 HydrophobicContact CB-CD2 4.16Å; F40-L65 HydrophobicContact CD1-CD2 3.92Å; F40-L65 HydrophobicContact CD2-CD1 4.4Å; F40-L65 HydrophobicContact CD2-CD2 4.3Å; F40-L65 HydrophobicContact CE1-CD2 4.4Å; F40-L65 HydrophobicContact CG-CD2 3.86Å; P45-L65 HydrophobicContact CB-CD1 3.8Å; P45-L65 HydrophobicContact CB-CG 4.17Å; P45-L65 HydrophobicContact CG-CD1 4.45Å; D63-L65 PolarHBondContact O-N 3.37Å; D63-L65 VanDerWaalsContact OD1-C 3.25Å; D63-L65 VanDerWaalsContact OD1-CA 3.29Å; D63-L65 WeakPolarHBondContact OD1-CA 3.45Å; D63-L65 WeakPolarHBondContact OD1-CB 3.28Å; D63-L65 PolarHBondContact OD1-N 3.31Å; L65-R67 VanDerWaalsContact C-N 3.27Å; L65-R67 PolarHBondContact O-N 3.29Å
66K92.8Very high91.6Very high77 Ų7733.2 Ų33.234%0.33517%0.166SC..SBendtrans67.524.8178-38.9170.3-174.2169.20112.7D63 L86 Q89D63-K66 PolarHBondContact O-N 3.4Å; D63-K66 PolarHBondContact OD1-N 2.82Å; D63-K66 VanDerWaalsContact OD1-N 3.1Å; K66-L86 HydrophobicContact CB-CB 4.3Å; K66-L86 WeakPolarHBondContact CB-O 3.45Å; K66-L86 WeakPolarHBondContact O-CB 3.39Å; K66-L86 PolarHBondContact O-N 2.75Å; K66-Q89 HydrophobicContact CG-CB 4.27Å
67R93.3Very high91.3Very high35 Ų3538.5 Ų38.513%0.13219%0.188CC..EExtended strand (participates in β ladder)trans-91.8137.4171.6-59.6-178.6-66.1175.46.3109.3D33 A62 D63 L65 F69 L84D33-R67 PolarHBondContact O-NH1 2.99Å; A62-R67 VanDerWaalsContact CA-O 3.25Å; A62-R67 WeakPolarHBondContact CA-O 3.29Å; D63-R67 PolarHBondContact N-O 2.81Å; D63-R67 WeakPolarHBondContact OD1-CB 3.25Å; D63-R67 PolarHBondContact OD1-N 3.36Å; D63-R67 IonicContact OD2-CZ 3.68Å; D63-R67 IonicContact OD2-NE 3.94Å; D63-R67 PolarHBondContact OD2-NE 2.72Å; D63-R67 IonicContact OD2-NH2 2.67Å; D63-R67 PolarHBondContact OD2-NH2 2.79Å; L65-R67 VanDerWaalsContact C-N 3.27Å; L65-R67 PolarHBondContact O-N 3.29Å; R67-F69 HydrophobicContact CB-CE1 4.35Å; R67-F69 HydrophobicContact CB-CE2 3.77Å; R67-F69 HydrophobicContact CB-CZ 3.6Å; R67-F69 HydrophobicContact CG-CZ 4.48Å; R67-L84 CarbonylContact C-O 3.51Å; R67-L84 WeakPolarHBondContact CA-O 3.02Å
68L95.2Very high91.2Very high2 Ų237 Ų371%0.0118%0.175CC..EExtended strand (participates in β ladder)trans-111133.4170.1-175.276.6000108S60 A62 Q83 L84 L86 L93 L102 I104 L114S60-L68 WeakPolarHBondContact OG-CD1 3.49Å; A62-L68 HydrophobicContact CB-CD1 4.02Å; L68-Q83 CarbonylContact O-C 3.52Å; L68-Q83 VanDerWaalsContact O-CA 3.31Å; L68-Q83 WeakPolarHBondContact O-CA 3.44Å; L68-L84 HydrophobicContact CB-CB 4.3Å; L68-L84 HydrophobicContact CD2-CD1 4.22Å; L68-L84 PolarHBondContact N-O 3.06Å; L68-L84 PolarHBondContact O-N 3.04Å; L68-L86 HydrophobicContact CB-CD1 4.15Å; L68-L86 HydrophobicContact CB-CD2 4.2Å; L68-L86 HydrophobicContact CB-CG 4.12Å; L68-L86 HydrophobicContact CD2-CD2 4.49Å; L68-L93 HydrophobicContact CD1-CD1 3.9Å; L68-L93 HydrophobicContact CD1-CD2 3.68Å; L68-L93 HydrophobicContact CD1-CG 4.46Å; L68-L102 HydrophobicContact CD1-CD2 4.47Å; L68-L102 HydrophobicContact CD2-CD2 4.06Å; L68-I104 HydrophobicContact CD1-CG1 4.5Å; L68-I104 HydrophobicContact CD2-CD1 4.2Å; L68-I104 HydrophobicContact CD2-CG1 3.94Å; L68-L114 HydrophobicContact CD2-CD2 4.38Å
69F94.5Very high91Very high0 Ų039 Ų390%019%0.188CC..EExtended strand (participates in β ladder)trans-117.3136.7177-52.6-84.2000108.4L31 P32 S60 A61 D63 R67 Y71 L80 Q83L31-F69 HydrophobicContact CD1-CE2 4.01Å; L31-F69 HydrophobicContact CD1-CZ 4.37Å; L31-F69 HydrophobicContact CD2-CD2 3.64Å; L31-F69 HydrophobicContact CD2-CE2 3.7Å; L31-F69 HydrophobicContact CD2-CG 4.08Å; L31-F69 HydrophobicContact CD2-CZ 4.18Å; L31-F69 HydrophobicContact CG-CE2 4.37Å; P32-F69 HydrophobicContact CG-CD1 3.82Å; P32-F69 HydrophobicContact CG-CE1 3.48Å; P32-F69 VanDerWaalsContact CG-CE1 3.48Å; S60-F69 VanDerWaalsContact CA-O 3.23Å; S60-F69 WeakPolarHBondContact CA-O 3.38Å; S60-F69 PolarHBondContact OG-O 3.39Å; A61-F69 HydrophobicContact CB-CD2 4.43Å; A61-F69 PolarHBondContact N-O 2.77Å; A61-F69 VanDerWaalsContact N-O 3.08Å; A61-F69 PolarHBondContact O-N 3.13Å; D63-F69 HydrophobicContact CB-CE2 4.44Å; R67-F69 HydrophobicContact CB-CE1 4.35Å; R67-F69 HydrophobicContact CB-CE2 3.77Å; R67-F69 HydrophobicContact CB-CZ 3.6Å; R67-F69 HydrophobicContact CG-CZ 4.48Å; F69-Y71 HydrophobicContact CB-CD2 4.26Å; F69-Y71 HydrophobicContact CB-CE2 3.44Å; F69-Y71 VanDerWaalsContact CB-CE2 3.44Å; F69-Y71 HydrophobicContact CG-CE2 4.45Å; F69-L80 HydrophobicContact CB-CD1 4.01Å; F69-L80 HydrophobicContact CD1-CD1 4.17Å; F69-Q83 HydrophobicContact CD1-CB 4.28Å; F69-Q83 HydrophobicContact CD1-CG 3.97Å; F69-Q83 HydrophobicContact CE1-CG 3.79Å
70L95.1Very high90.8Very high3 Ų342.5 Ų42.52%0.01621%0.207CC..EExtended strand (participates in β ladder)trans-120.6126.7174.5-18067.5000108.9V81 S82 F95 L116 L118 I122L70-V81 HydrophobicContact CB-CG2 4.21Å; L70-V81 HydrophobicContact CD2-CG2 3.89Å; L70-V81 HydrophobicContact CG-CG2 3.78Å; L70-V81 VanDerWaalsContact O-CG2 3.27Å; L70-V81 WeakPolarHBondContact O-CG2 3.47Å; L70-V81 PolarHBondContact O-N 3.31Å; L70-S82 PolarHBondContact N-O 2.84Å; L70-S82 PolarHBondContact O-N 2.99Å; L70-F95 HydrophobicContact CD1-CE1 4.13Å; L70-F95 HydrophobicContact CD1-CZ 4.08Å; L70-L116 HydrophobicContact CD1-CD2 3.93Å; L70-L116 HydrophobicContact CD2-CD2 3.55Å; L70-L116 HydrophobicContact CG-CD2 4.4Å; L70-L118 HydrophobicContact CD2-CD2 4.23Å; L70-I122 HydrophobicContact CD2-CD1 3.7Å
71Y93.4Very high90.6Very high3 Ų345.3 Ų45.31%0.01222%0.224CC..EExtended strand (participates in β ladder)trans-118.6148.8179.3-59.2-97.6000110.4F16 T29 Y58 L59 F69 W78 L79 L80F16-Y71 HydrophobicContact CE1-CD2 4.16Å; F16-Y71 HydrophobicContact CE1-CE1 4.21Å; F16-Y71 AromaticContact CE1-CE2 3.65Å; F16-Y71 HydrophobicContact CE1-CE2 3.65Å; F16-Y71 AromaticContact CE1-CZ 3.69Å; F16-Y71 HydrophobicContact CZ-CD1 4.26Å; F16-Y71 HydrophobicContact CZ-CD2 4.09Å; F16-Y71 HydrophobicContact CZ-CE1 4.21Å; F16-Y71 HydrophobicContact CZ-CE2 4.02Å; F16-Y71 HydrophobicContact CZ-CG 4.21Å; T29-Y71 HydrophobicContact CG2-CD1 4.12Å; T29-Y71 HydrophobicContact CG2-CE1 3.53Å; Y58-Y71 WeakPolarHBondContact CA-O 3.37Å; L59-Y71 HydrophobicContact CD2-CD2 3.64Å; L59-Y71 HydrophobicContact CD2-CE2 4.26Å; L59-Y71 HydrophobicContact CD2-CG 4.29Å; L59-Y71 PolarHBondContact N-O 3.25Å; L59-Y71 PolarHBondContact O-N 3.06Å; F69-Y71 HydrophobicContact CB-CD2 4.26Å; F69-Y71 HydrophobicContact CB-CE2 3.44Å; F69-Y71 VanDerWaalsContact CB-CE2 3.44Å; F69-Y71 HydrophobicContact CG-CE2 4.45Å; Y71-W78 HydrophobicContact CD1-CB 4.22Å; Y71-L79 CarbonylContact C-O 3.56Å; Y71-L79 WeakPolarHBondContact CA-O 3.32Å; Y71-L80 HydrophobicContact CD1-CB 3.9Å; Y71-L80 HydrophobicContact CD1-CD1 4.18Å; Y71-L80 HydrophobicContact CE1-CB 3.69Å; Y71-L80 HydrophobicContact CE1-CD1 3.74Å; Y71-L80 HydrophobicContact CE1-CG 4.29Å; Y71-L80 HydrophobicContact CE2-CD1 4.11Å
72V92.6Very high90.5Very high16 Ų1645.8 Ų45.810%0.09723%0.227CC..EExtended strand (participates in β ladder)trans-113.4137.3171.21740000109.4S57 Y58 R74 W78 L79 V81 L118S57-V72 WeakPolarHBondContact O-CA 3.31Å; Y58-V72 HydrophobicContact CD1-CG2 3.9Å; Y58-V72 HydrophobicContact CE1-CG2 3.89Å; V72-R74 HydrophobicContact CG1-CG 4.07Å; V72-W78 VanDerWaalsContact C-CE3 3.46Å; V72-L79 PolarHBondContact N-O 3.14Å; V72-L79 PolarHBondContact O-N 3.28Å; V72-V81 HydrophobicContact CB-CG1 4.1Å; V72-V81 HydrophobicContact CG2-CB 4.37Å; V72-V81 HydrophobicContact CG2-CG1 3.65Å; V72-V81 HydrophobicContact CG2-CG2 3.82Å; V72-L118 HydrophobicContact CG2-CD1 3.17Å
73N89.7Confident90.3Very high42 Ų4249.4 Ų49.423%0.22524%0.244CC..EExtended strand (participates in β ladder)trans-79.5120.9171.1-164-69.6000109.7G56 S57 G76 H77 W78G56-N73 VanDerWaalsContact O-CB 3.26Å; G56-N73 WeakPolarHBondContact O-CB 3.38Å; S57-N73 PolarHBondContact O-N 2.89Å; N73-G76 WeakPolarHBondContact OD1-CA 3.48Å; N73-G76 PolarHBondContact OD1-N 3.31Å; N73-H77 CarbonylContact C-O 3.55Å; N73-H77 WeakPolarHBondContact CA-O 3.3Å; N73-W78 HydrophobicContact CB-CE3 3.99Å; N73-W78 HydrophobicContact CB-CH2 3.76Å; N73-W78 HydrophobicContact CB-CZ2 4.29Å; N73-W78 HydrophobicContact CB-CZ3 3.58Å; N73-W78 VanDerWaalsContact N-CZ3 3.26Å
74R87.5Confident90.4Very high168 Ų16849.9 Ų49.963%0.63425%0.246SC*.EExtended strand (participates in β ladder)trans-123.4108.9167.5-65.6-148.5-179.7-154.23.1109.1V72 G76 H77 L79V72-R74 HydrophobicContact CG1-CG 4.07Å; R74-G76 VanDerWaalsContact C-N 3.3Å; R74-G76 PolarHBondContact O-N 3.34Å; R74-H77 PolarHBondContact N-O 2.82Å; R74-H77 PolarHBondContact O-N 2.86Å; R74-L79 HydrophobicContact CB-CD1 3.95Å; R74-L79 HydrophobicContact CG-CD1 3.83Å
75N81.5Confident90.6Very high163 Ų16354.1 Ų54.187%0.87226%0.262SS*.THydrogen-bonded Turntrans51.847178.3-57.1-21.7000112.4H77N75-H77 VanDerWaalsContact C-N 3.3Å; N75-H77 PolarHBondContact O-N 3.23Å; N75-H77 PolarHBondContact O-ND1 3.01Å
76G78.5Confident90.7Very high17 Ų1753.9 Ų53.918%0.17526%0.261CS..THydrogen-bonded Turntrans83.5-3.5178.900000115.3N73 R74N73-G76 WeakPolarHBondContact OD1-CA 3.48Å; N73-G76 PolarHBondContact OD1-N 3.31Å; R74-G76 VanDerWaalsContact C-N 3.3Å; R74-G76 PolarHBondContact O-N 3.34Å
77H83.7Confident90.7Very high121 Ų12159.2 Ų59.256%0.5628%0.279SS*.EExtended strand (participates in β ladder)trans-107.5137.2179.5-59.882000111.1N73 R74 N75N73-H77 CarbonylContact C-O 3.55Å; N73-H77 WeakPolarHBondContact CA-O 3.3Å; R74-H77 PolarHBondContact N-O 2.82Å; R74-H77 PolarHBondContact O-N 2.86Å; N75-H77 VanDerWaalsContact C-N 3.3Å; N75-H77 PolarHBondContact O-N 3.23Å; N75-H77 PolarHBondContact O-ND1 3.01Å
78W89.7Confident90.8Very high14 Ų1462.2 Ų62.25%0.05329%0.293CS..EExtended strand (participates in β ladder)trans-88.2115.9176.2-69.4110.2000111Y9 F16 V52 G56 L59 Y71 V72 N73Y9-W78 AromaticContact CD1-NE1 3.84Å; Y9-W78 AromaticContact CE1-CE2 3.76Å; Y9-W78 AromaticContact CE1-CZ2 3.89Å; Y9-W78 HydrophobicContact CE1-CZ2 3.89Å; Y9-W78 AromaticContact CE1-NE1 3.08Å; Y9-W78 HydrophobicContact CE2-CZ2 4.21Å; Y9-W78 AromaticContact CZ-CE2 3.91Å; Y9-W78 AromaticContact CZ-CZ2 3.54Å; Y9-W78 AromaticContact CZ-NE1 3.67Å; Y9-W78 VanDerWaalsContact OH-CZ2 3.27Å; Y9-W78 WeakPolarHBondContact OH-CZ2 3.4Å; F16-W78 HydrophobicContact CE2-CB 4.44Å; F16-W78 AromaticContact CE2-CD1 3.84Å; F16-W78 HydrophobicContact CE2-CG 4.12Å; F16-W78 HydrophobicContact CZ-CB 4.34Å; F16-W78 HydrophobicContact CZ-CG 4.4Å; V52-W78 HydrophobicContact CG2-CH2 4.13Å; V52-W78 HydrophobicContact CG2-CZ2 4.27Å; G56-W78 WeakPolarHBondContact O-CH2 3.26Å; L59-W78 HydrophobicContact CB-CD2 4.11Å; L59-W78 HydrophobicContact CB-CE3 3.78Å; L59-W78 HydrophobicContact CB-CH2 3.49Å; L59-W78 VanDerWaalsContact CB-CH2 3.49Å; L59-W78 HydrophobicContact CB-CZ2 3.82Å; L59-W78 HydrophobicContact CB-CZ3 3.47Å; L59-W78 VanDerWaalsContact CB-CZ3 3.47Å; L59-W78 HydrophobicContact CD1-CD2 4.38Å; L59-W78 HydrophobicContact CD1-CH2 4.49Å; L59-W78 HydrophobicContact CD1-CZ2 3.96Å; Y71-W78 HydrophobicContact CD1-CB 4.22Å; V72-W78 VanDerWaalsContact C-CE3 3.46Å; N73-W78 HydrophobicContact CB-CE3 3.99Å; N73-W78 HydrophobicContact CB-CH2 3.76Å; N73-W78 HydrophobicContact CB-CZ2 4.29Å; N73-W78 HydrophobicContact CB-CZ3 3.58Å; N73-W78 VanDerWaalsContact N-CZ3 3.26Å
79L90.2Very high90.7Very high84 Ų8464 Ų6444%0.4430%0.301SS..EExtended strand (participates in β ladder)trans-103.5122.5175.6-61177.5000109.2Y71 V72 R74 V81Y71-L79 CarbonylContact C-O 3.56Å; Y71-L79 WeakPolarHBondContact CA-O 3.32Å; V72-L79 PolarHBondContact N-O 3.14Å; V72-L79 PolarHBondContact O-N 3.28Å; R74-L79 HydrophobicContact CB-CD1 3.95Å; R74-L79 HydrophobicContact CG-CD1 3.83Å; L79-V81 PolarHBondContact O-N 2.81Å
80L91.6Very high90.8Very high73 Ų7364.1 Ų64.138%0.38230%0.302SS..EExtended strand (participates in β ladder)trans-65.4122.7172.7-178.770.9000109.1P32 F69 Y71 S82P32-L80 HydrophobicContact CB-CD2 4.12Å; P32-L80 HydrophobicContact CG-CD2 3.67Å; F69-L80 HydrophobicContact CB-CD1 4.01Å; F69-L80 HydrophobicContact CD1-CD1 4.17Å; Y71-L80 HydrophobicContact CD1-CB 3.9Å; Y71-L80 HydrophobicContact CD1-CD1 4.18Å; Y71-L80 HydrophobicContact CE1-CB 3.69Å; Y71-L80 HydrophobicContact CE1-CD1 3.74Å; Y71-L80 HydrophobicContact CE1-CG 4.29Å; Y71-L80 HydrophobicContact CE2-CD1 4.11Å; L80-S82 WeakPolarHBondContact CD1-O 3.47Å
81V91.7Very high90.9Very high59 Ų5964.2 Ų64.236%0.35830%0.303SS..EExtended strand (participates in β ladder)trans-114.4-21.8-179.8-65.60000113.4L70 V72 L79 L118L70-V81 HydrophobicContact CB-CG2 4.21Å; L70-V81 HydrophobicContact CD2-CG2 3.89Å; L70-V81 HydrophobicContact CG-CG2 3.78Å; L70-V81 VanDerWaalsContact O-CG2 3.27Å; L70-V81 WeakPolarHBondContact O-CG2 3.47Å; L70-V81 PolarHBondContact O-N 3.31Å; V72-V81 HydrophobicContact CB-CG1 4.1Å; V72-V81 HydrophobicContact CG2-CB 4.37Å; V72-V81 HydrophobicContact CG2-CG1 3.65Å; V72-V81 HydrophobicContact CG2-CG2 3.82Å; L79-V81 PolarHBondContact O-N 2.81Å; V81-L118 HydrophobicContact CB-CD2 4.31Å; V81-L118 HydrophobicContact CG2-CD1 4.21Å; V81-L118 HydrophobicContact CG2-CD2 3.86Å
82S92.4Very high91Very high10 Ų1064.4 Ų64.47%0.0731%0.305CS..EExtended strand (participates in β ladder)trans-154.5149175-178.40000111.6L70 L80 I122L70-S82 PolarHBondContact N-O 2.84Å; L70-S82 PolarHBondContact O-N 2.99Å; L80-S82 WeakPolarHBondContact CD1-O 3.47Å; S82-I122 PolarHBondContact OG-O 2.76Å
83Q92.2Very high91.2Very high78 Ų7864.6 Ų64.636%0.36431%0.305SS..EExtended strand (participates in β ladder)trans-134.1122.3172.2175.4176.2-30.800108.7L68 F69L68-Q83 CarbonylContact O-C 3.52Å; L68-Q83 VanDerWaalsContact O-CA 3.31Å; L68-Q83 WeakPolarHBondContact O-CA 3.44Å; F69-Q83 HydrophobicContact CD1-CB 4.28Å; F69-Q83 HydrophobicContact CD1-CG 3.97Å; F69-Q83 HydrophobicContact CE1-CG 3.79Å
84L93.8Very high91.6Very high9 Ų964.6 Ų64.65%0.04731%0.305CS..EExtended strand (participates in β ladder)trans-119.4143-177.3-54.2179.9000110.7R67 L68 L114 I122 H123 L127R67-L84 CarbonylContact C-O 3.51Å; R67-L84 WeakPolarHBondContact CA-O 3.02Å; L68-L84 HydrophobicContact CB-CB 4.3Å; L68-L84 HydrophobicContact CD2-CD1 4.22Å; L68-L84 PolarHBondContact N-O 3.06Å; L68-L84 PolarHBondContact O-N 3.04Å; L84-L114 HydrophobicContact CD1-CD1 4.11Å; L84-L114 HydrophobicContact CD1-CD2 3.9Å; L84-I122 HydrophobicContact CD1-CG2 4.17Å; L84-I122 HydrophobicContact CD2-CG2 4.34Å; L84-H123 VanDerWaalsContact CD2-C 3.5Å; L84-L127 HydrophobicContact CD1-CD1 4.47Å; L84-L127 HydrophobicContact CD1-CD2 4.41Å; L84-L127 HydrophobicContact CD1-CG 4.44Å
85K92.1Very high92.1Very high146 Ų14657.2 Ų57.264%0.63528%0.277SS*.EExtended strand (participates in β ladder)trans-96.3109170.1-173.7173-176.21710109.1
86L93.6Very high92.8Very high12 Ų1249.5 Ų49.56%0.06324%0.236CC..  trans-76.9149.7179.1-55.6178.2000111.4K66 L68 K88 A90 I104 L127K66-L86 HydrophobicContact CB-CB 4.3Å; K66-L86 WeakPolarHBondContact CB-O 3.45Å; K66-L86 WeakPolarHBondContact O-CB 3.39Å; K66-L86 PolarHBondContact O-N 2.75Å; L68-L86 HydrophobicContact CB-CD1 4.15Å; L68-L86 HydrophobicContact CB-CD2 4.2Å; L68-L86 HydrophobicContact CB-CG 4.12Å; L68-L86 HydrophobicContact CD2-CD2 4.49Å; L86-K88 WeakPolarHBondContact CB-O 3.26Å; L86-A90 HydrophobicContact CD1-CB 3.95Å; L86-I104 HydrophobicContact CD1-CG2 3.95Å; L86-I104 HydrophobicContact CD2-CG2 4.43Å; L86-L127 HydrophobicContact CD2-CD1 4.03Å
87R92.3Very high93.6Very high189 Ų18950.5 Ų50.571%0.71324%0.24SC*.SBendtrans-62.4-44.2176.9-173.2-177.3-177-168.41.9112
88K94.5Very high94.2Very high98 Ų9846.4 Ų46.443%0.42623%0.225SC..SBendtrans-125.3164.2171.8-60.9-62.6-174.9171.40109.6L86 D106 S108L86-K88 WeakPolarHBondContact CB-O 3.26Å; K88-D106 HydrophobicContact CB-CB 4.16Å; K88-S108 VanDerWaalsContact CG-OG 3.24Å; K88-S108 WeakPolarHBondContact CG-OG 3.36Å
89Q94.6Very high94.4Very high39 Ų3946.4 Ų46.418%0.18223%0.225CC..  trans-62.7141.6175.4-170.4-174.4-2.500109S48 K66 D106 K107S48-Q89 PolarHBondContact OG-NE2 3.33Å; K66-Q89 HydrophobicContact CG-CB 4.27Å; Q89-D106 CarbonylContact O-C 3.6Å; Q89-D106 WeakPolarHBondContact O-CA 3.28Å; Q89-K107 HydrophobicContact CB-CD 4Å; Q89-K107 HydrophobicContact CB-CG 4.22Å; Q89-K107 WeakPolarHBondContact O-CB 3.39Å; Q89-K107 WeakPolarHBondContact O-CG 3.45Å; Q89-K107 PolarHBondContact O-N 2.97Å; Q89-K107 VanDerWaalsContact OE1-CE 3.26Å
90A96.7Very high94.7Very high3 Ų349.6 Ų49.63%0.02524%0.236CC..EExtended strand (participates in β ladder)trans-67.2143.5171.200000110.8L49 A62 L86 L93 I104 G105L49-A90 HydrophobicContact CD1-CB 3.59Å; A62-A90 HydrophobicContact CB-CB 3.9Å; L86-A90 HydrophobicContact CD1-CB 3.95Å; A90-L93 HydrophobicContact CB-CD2 4.3Å; A90-I104 HydrophobicContact CB-CG2 4.11Å; A90-G105 CarbonylContact C-O 3.58Å; A90-G105 WeakPolarHBondContact CA-O 3.31Å
91S95.7Very high94.9Very high4 Ų446.2 Ų46.23%0.02822%0.218CC..EExtended strand (participates in β ladder)trans-110.8-22.9170.160.90000112.7G105 L137 L360S91-G105 PolarHBondContact N-O 3.05Å; S91-G105 PolarHBondContact OG-O 3.36Å; S91-L137 WeakPolarHBondContact CB-O 3.21Å; S91-L137 PolarHBondContact OG-O 2.98Å; S91-L360 WeakPolarHBondContact O-CD2 3.44Å
92C95.9Very high95.2Very high8 Ų843.4 Ų43.45%0.05420%0.201CC..EExtended strand (participates in β ladder)trans-151.4149.3172.850.50000111.7G105C92-G105 PolarHBondContact N-O 2.9Å; C92-G105 PolarHBondContact O-N 2.8Å
93L97.7Very high95.5Very high20 Ų2042.9 Ų42.911%0.10520%0.198CC..EExtended strand (participates in β ladder)trans-131.3139.1176.2-65.5177.6000108.9L49 T51 A62 L68 A90 L102 L103 I104L49-L93 HydrophobicContact CB-CD1 3.91Å; L49-L93 HydrophobicContact CB-CG 4.23Å; L49-L93 HydrophobicContact CD1-CD1 4.48Å; L49-L93 HydrophobicContact CD1-CG 4.01Å; T51-L93 HydrophobicContact CG2-CB 3.59Å; T51-L93 HydrophobicContact CG2-CD1 4.31Å; A62-L93 HydrophobicContact CB-CD1 4.01Å; L68-L93 HydrophobicContact CD1-CD1 3.9Å; L68-L93 HydrophobicContact CD1-CD2 3.68Å; L68-L93 HydrophobicContact CD1-CG 4.46Å; A90-L93 HydrophobicContact CB-CD2 4.3Å; L93-L102 HydrophobicContact CB-CD1 4.42Å; L93-L103 WeakPolarHBondContact CA-O 3.39Å; L93-I104 HydrophobicContact CD2-CB 4.08Å; L93-I104 HydrophobicContact CD2-CG1 3.71Å; L93-I104 HydrophobicContact CD2-CG2 3.88Å
94L97.4Very high95.7Very high42 Ų4239.2 Ų39.222%0.2218%0.18CC..EExtended strand (participates in β ladder)trans-149120.2-179178.764000110.9L103 M140 I142L94-L103 HydrophobicContact CB-CB 4.46Å; L94-L103 PolarHBondContact N-O 3.02Å; L94-L103 PolarHBondContact O-N 3.28Å; L94-M140 HydrophobicContact CD2-CB 4.19Å; L94-I142 HydrophobicContact CD2-CB 4.27Å; L94-I142 HydrophobicContact CD2-CD1 3.71Å; L94-I142 HydrophobicContact CD2-CG1 3.64Å; L94-I142 HydrophobicContact CG-CD1 4.06Å; L94-I142 HydrophobicContact CG-CG1 4.5Å
95F97.8Very high95.9Very high12 Ų1238.8 Ų38.85%0.05318%0.178CC..EExtended strand (participates in β ladder)trans-73.9142.6167.6-73.7-74.2000110.3T51 Y58 L70 L102 L116T51-F95 HydrophobicContact CG2-CD2 3.9Å; T51-F95 HydrophobicContact CG2-CE2 3.76Å; Y58-F95 HydrophobicContact CG-CE1 4.33Å; L70-F95 HydrophobicContact CD1-CE1 4.13Å; L70-F95 HydrophobicContact CD1-CZ 4.08Å; F95-L102 HydrophobicContact CD1-CB 4.02Å; F95-L102 HydrophobicContact CD1-CD1 3.92Å; F95-L102 HydrophobicContact CD2-CD1 4.29Å; F95-L102 HydrophobicContact CE1-CB 3.94Å; F95-L102 HydrophobicContact CE1-CD1 3.9Å; F95-L102 HydrophobicContact CE1-CD2 4.49Å; F95-L102 HydrophobicContact CE1-CG 4.33Å; F95-L102 HydrophobicContact CE2-CD1 4.28Å; F95-L102 HydrophobicContact CG-CD1 4.13Å; F95-L102 HydrophobicContact CZ-CD1 4.08Å; F95-L116 HydrophobicContact CD1-CD1 3.69Å; F95-L116 HydrophobicContact CE1-CD1 3.67Å; F95-L116 HydrophobicContact CE1-CD2 4.49Å
96S97.1Very high96.1Very high1 Ų132 Ų321%0.00715%0.149CC..  trans-68.5143.4171.585.60000109.9S98 E99 K100 S101 E146S96-S98 PolarHBondContact O-N 3.5Å; S96-S98 VanDerWaalsContact O-N 3.13Å; S96-S98 PolarHBondContact OG-OG 3.01Å; S96-E99 WeakPolarHBondContact O-CA 3.38Å; S96-E99 PolarHBondContact O-N 2.85Å; S96-K100 PolarHBondContact OG-N 3.38Å; S96-S101 WeakPolarHBondContact CB-OG 3.39Å; S96-S101 PolarHBondContact N-O 2.91Å; S96-S101 PolarHBondContact OG-N 2.85Å; S96-S101 PolarHBondContact OG-OG 3.45Å; S96-E146 VanDerWaalsContact C-OE1 3.31Å; S96-E146 WeakPolarHBondContact CB-OE1 3.49Å; S96-E146 PolarHBondContact OG-OE1 2.91Å
97P95.2Very high96.1Very high39 Ų3934.9 Ų34.925%0.25316%0.161SC..THydrogen-bonded Turntrans-48-36.8177.5-31.233.3000115S54 E99 I142 E146S54-P97 PolarHBondContact OG-O 3.1Å; P97-E99 PolarHBondContact O-N 3.5Å; P97-I142 HydrophobicContact CG-CB 4.44Å; P97-I142 HydrophobicContact CG-CG2 4.03Å; P97-E146 HydrophobicContact CB-CG 4.01Å; P97-E146 VanDerWaalsContact CD-OE1 3.26Å; P97-E146 WeakPolarHBondContact CD-OE1 3.41Å; P97-E146 HydrophobicContact CG-CG 3.93Å
98S95.4Very high96.1Very high35 Ų3527.8 Ų27.825%0.24514%0.14CC..THydrogen-bonded Turntrans-75-7.7176.967.20000114.4S96 K100 E146S96-S98 PolarHBondContact O-N 3.5Å; S96-S98 VanDerWaalsContact O-N 3.13Å; S96-S98 PolarHBondContact OG-OG 3.01Å; S98-K100 PolarHBondContact O-N 3.41Å; S98-K100 WeakPolarHBondContact OG-CG 3.42Å; S98-E146 WeakPolarHBondContact CB-OE1 3.32Å; S98-E146 VanDerWaalsContact CB-OE2 3.26Å; S98-E146 WeakPolarHBondContact CB-OE2 3.29Å; S98-E146 PolarHBondContact N-OE1 3.15Å; S98-E146 PolarHBondContact OG-OE1 3.03Å; S98-E146 PolarHBondContact OG-OE2 3.42Å
99E95.2Very high96.1Very high14 Ų1423.1 Ų23.17%0.06512%0.12CC..SBendtrans5825.5-173.6-52.6-170.6141.600114.2S53 S54 K55 S57 Y58 S96 P97S53-E99 WeakPolarHBondContact CB-OE1 3.23Å; S53-E99 PolarHBondContact OG-OE1 2.95Å; S54-E99 PolarHBondContact N-OE1 3.38Å; K55-E99 WeakPolarHBondContact CA-OE1 3.46Å; K55-E99 VanDerWaalsContact CB-OE1 3.26Å; K55-E99 WeakPolarHBondContact CB-OE1 3.47Å; K55-E99 WeakPolarHBondContact CD-OE2 3.49Å; K55-E99 PolarHBondContact N-OE1 2.97Å; S57-E99 WeakPolarHBondContact CB-OE2 3.49Å; S57-E99 PolarHBondContact OG-OE2 2.97Å; Y58-E99 HydrophobicContact CD2-CB 4.14Å; Y58-E99 HydrophobicContact CE2-CB 4.01Å; S96-E99 WeakPolarHBondContact O-CA 3.38Å; S96-E99 PolarHBondContact O-N 2.85Å; P97-E99 PolarHBondContact O-N 3.5Å
100K95.5Very high96.2Very high150 Ų15022.8 Ų22.865%0.65212%0.12SC*.SBendtrans-89.3-15.7177.3-67.5178.4-178174.20113.2S96 S98 L116S96-K100 PolarHBondContact OG-N 3.38Å; S98-K100 PolarHBondContact O-N 3.41Å; S98-K100 WeakPolarHBondContact OG-CG 3.42Å; K100-L116 PolarHBondContact O-N 3.25Å
101S96.1Very high96.2Very high2 Ų222.7 Ų22.71%0.01412%0.118CC..EExtended strand (participates in β ladder)trans-151.1153.7-179.353.90000113.2S96 K113 L114S96-S101 WeakPolarHBondContact CB-OG 3.39Å; S96-S101 PolarHBondContact N-O 2.91Å; S96-S101 PolarHBondContact OG-N 2.85Å; S96-S101 PolarHBondContact OG-OG 3.45Å; S101-K113 WeakPolarHBondContact OG-CE 3.44Å; S101-L114 CarbonylContact C-O 3.07Å; S101-L114 WeakPolarHBondContact CA-O 3.26Å; S101-L114 WeakPolarHBondContact CB-O 3.43Å
102L97.8Very high96.3Very high0 Ų024.1 Ų24.10%012%0.124CC..EExtended strand (participates in β ladder)trans-107.5130.3166.6173.267000108.5T51 S60 L68 L93 F95 I104 L114 L116T51-L102 HydrophobicContact CG2-CD1 4.41Å; S60-L102 WeakPolarHBondContact OG-CD2 3.25Å; L68-L102 HydrophobicContact CD1-CD2 4.47Å; L68-L102 HydrophobicContact CD2-CD2 4.06Å; L93-L102 HydrophobicContact CB-CD1 4.42Å; F95-L102 HydrophobicContact CD1-CB 4.02Å; F95-L102 HydrophobicContact CD1-CD1 3.92Å; F95-L102 HydrophobicContact CD2-CD1 4.29Å; F95-L102 HydrophobicContact CE1-CB 3.94Å; F95-L102 HydrophobicContact CE1-CD1 3.9Å; F95-L102 HydrophobicContact CE1-CD2 4.49Å; F95-L102 HydrophobicContact CE1-CG 4.33Å; F95-L102 HydrophobicContact CE2-CD1 4.28Å; F95-L102 HydrophobicContact CG-CD1 4.13Å; F95-L102 HydrophobicContact CZ-CD1 4.08Å; L102-I104 HydrophobicContact CD2-CD1 4.2Å; L102-I104 HydrophobicContact CD2-CG1 4.29Å; L102-I104 HydrophobicContact CG-CD1 4Å; L102-I104 HydrophobicContact CG-CG1 4.22Å; L102-L114 HydrophobicContact CB-CB 4.34Å; L102-L114 HydrophobicContact CD2-CD2 4.45Å; L102-L114 PolarHBondContact N-O 2.51Å; L102-L114 PolarHBondContact O-N 3.39Å; L102-L116 HydrophobicContact CB-CD2 4.33Å
103L98Very high96.3Very high0 Ų026.2 Ų26.20%013%0.132CC..EExtended strand (participates in β ladder)trans-94.8137.9168.8-60.9-163.7000110.8L93 L94 V111 F112 K113 L130 M140 I142 L149 F163L93-L103 WeakPolarHBondContact CA-O 3.39Å; L94-L103 HydrophobicContact CB-CB 4.46Å; L94-L103 PolarHBondContact N-O 3.02Å; L94-L103 PolarHBondContact O-N 3.28Å; L103-V111 HydrophobicContact CD1-CG1 4.34Å; L103-F112 CarbonylContact C-O 3.52Å; L103-F112 VanDerWaalsContact CA-O 3.29Å; L103-F112 WeakPolarHBondContact CA-O 3.46Å; L103-K113 HydrophobicContact CD2-CB 3.81Å; L103-K113 HydrophobicContact CD2-CD 4.48Å; L103-K113 HydrophobicContact CD2-CG 3.9Å; L103-L130 HydrophobicContact CD1-CD1 4.34Å; L103-L130 HydrophobicContact CD2-CD1 3.55Å; L103-M140 HydrophobicContact CB-CE 3.85Å; L103-I142 HydrophobicContact CD1-CD1 3.77Å; L103-I142 HydrophobicContact CD1-CG1 4.22Å; L103-I142 HydrophobicContact CG-CD1 4.11Å; L103-L149 HydrophobicContact CD1-CD1 3.58Å; L103-L149 HydrophobicContact CD1-CD2 4.06Å; L103-L149 HydrophobicContact CD1-CG 4.46Å; L103-F163 HydrophobicContact CD1-CD2 4.47Å; L103-F163 HydrophobicContact CD1-CE2 3.93Å; L103-F163 HydrophobicContact CD2-CE2 4.03Å; L103-F163 HydrophobicContact CG-CE2 4.2Å
104I98.1Very high96.2Very high0 Ų025.2 Ų25.20%013%0.127CC..EExtended strand (participates in β ladder)trans-124.9109179.8-55.394.6000108.2L68 L86 A90 L93 L102 V111 F112 L114 L127L68-I104 HydrophobicContact CD1-CG1 4.5Å; L68-I104 HydrophobicContact CD2-CD1 4.2Å; L68-I104 HydrophobicContact CD2-CG1 3.94Å; L86-I104 HydrophobicContact CD1-CG2 3.95Å; L86-I104 HydrophobicContact CD2-CG2 4.43Å; A90-I104 HydrophobicContact CB-CG2 4.11Å; L93-I104 HydrophobicContact CD2-CB 4.08Å; L93-I104 HydrophobicContact CD2-CG1 3.71Å; L93-I104 HydrophobicContact CD2-CG2 3.88Å; L102-I104 HydrophobicContact CD2-CD1 4.2Å; L102-I104 HydrophobicContact CD2-CG1 4.29Å; L102-I104 HydrophobicContact CG-CD1 4Å; L102-I104 HydrophobicContact CG-CG1 4.22Å; I104-V111 CarbonylContact O-C 3.59Å; I104-V111 WeakPolarHBondContact O-CA 3.49Å; I104-F112 HydrophobicContact CB-CB 4.48Å; I104-F112 PolarHBondContact N-O 3.45Å; I104-F112 PolarHBondContact O-N 3.07Å; I104-L114 HydrophobicContact CD1-CB 3.86Å; I104-L127 HydrophobicContact CD1-CD2 3.89Å
105G97.1Very high96.1Very high0 Ų026 Ų260%014%0.135CC..EExtended strand (participates in β ladder)trans-90.5123.2168.200000109A90 S91 C92 D110A90-G105 CarbonylContact C-O 3.58Å; A90-G105 WeakPolarHBondContact CA-O 3.31Å; S91-G105 PolarHBondContact N-O 3.05Å; S91-G105 PolarHBondContact OG-O 3.36Å; C92-G105 PolarHBondContact N-O 2.9Å; C92-G105 PolarHBondContact O-N 2.8Å; G105-D110 WeakPolarHBondContact CA-O 3.44Å
106D95.4Very high96Very high3 Ų326.2 Ų26.22%0.01614%0.136CC..EExtended strand (participates in β ladder)trans-102.6169.3-178.686.94.9000113.5K88 Q89 S108 G109 D110K88-D106 HydrophobicContact CB-CB 4.16Å; Q89-D106 CarbonylContact O-C 3.6Å; Q89-D106 WeakPolarHBondContact O-CA 3.28Å; D106-S108 PolarHBondContact O-N 3.32Å; D106-S108 VanDerWaalsContact O-N 3.13Å; D106-S108 WeakPolarHBondContact OD1-CA 3.44Å; D106-S108 VanDerWaalsContact OD1-CB 3.22Å; D106-S108 WeakPolarHBondContact OD1-CB 3.33Å; D106-S108 PolarHBondContact OD1-N 3.36Å; D106-S108 PolarHBondContact OD1-OG 2.93Å; D106-S108 PolarHBondContact OD2-OG 3.04Å; D106-G109 PolarHBondContact O-N 3.17Å; D106-G109 PolarHBondContact OD1-N 2.78Å; D106-D110 PolarHBondContact N-O 3.39Å; D106-D110 PolarHBondContact OD1-N 2.98Å
107K94.3Very high95.4Very high73 Ų7329.6 Ų29.632%0.31716%0.159SC..THydrogen-bonded Turntrans-69.1-5.1-178.3-72.3-166178.6176.50114.7Q89 G109 L136Q89-K107 HydrophobicContact CB-CD 4Å; Q89-K107 HydrophobicContact CB-CG 4.22Å; Q89-K107 WeakPolarHBondContact O-CB 3.39Å; Q89-K107 WeakPolarHBondContact O-CG 3.45Å; Q89-K107 PolarHBondContact O-N 2.97Å; Q89-K107 VanDerWaalsContact OE1-CE 3.26Å; K107-G109 VanDerWaalsContact C-N 3.32Å; K107-L136 HydrophobicContact CB-CD1 3.74Å; K107-L136 HydrophobicContact CG-CD1 3.69Å
108S93.3Very high94.8Very high41 Ų4130.8 Ų30.829%0.28716%0.163SC..THydrogen-bonded Turntrans-78.7-20.3167.2-6.30000112.4K88 D106K88-S108 VanDerWaalsContact CG-OG 3.24Å; K88-S108 WeakPolarHBondContact CG-OG 3.36Å; D106-S108 PolarHBondContact O-N 3.32Å; D106-S108 VanDerWaalsContact O-N 3.13Å; D106-S108 WeakPolarHBondContact OD1-CA 3.44Å; D106-S108 VanDerWaalsContact OD1-CB 3.22Å; D106-S108 WeakPolarHBondContact OD1-CB 3.33Å; D106-S108 PolarHBondContact OD1-N 3.36Å; D106-S108 PolarHBondContact OD1-OG 2.93Å; D106-S108 PolarHBondContact OD2-OG 3.04Å
109G94.2Very high94.2Very high0 Ų037.4 Ų37.40%019%0.19CC..SBendtrans96.35-167.100000113.7D106 K107 H133 S135 L137D106-G109 PolarHBondContact O-N 3.17Å; D106-G109 PolarHBondContact OD1-N 2.78Å; K107-G109 VanDerWaalsContact C-N 3.32Å; G109-H133 WeakPolarHBondContact O-CB 3.39Å; G109-H133 PolarHBondContact O-N 2.9Å; G109-S135 WeakPolarHBondContact CA-O 3.42Å; G109-L137 VanDerWaalsContact O-CD1 3.28Å; G109-L137 WeakPolarHBondContact O-CD1 3.39Å
110D96.1Very high93.6Very high32 Ų3244.4 Ų44.417%0.17122%0.22CC..EExtended strand (participates in β ladder)trans-84142.7177.3-71.7-25.1000110.9G105 D106 F112 L129 G132G105-D110 WeakPolarHBondContact CA-O 3.44Å; D106-D110 PolarHBondContact N-O 3.39Å; D106-D110 PolarHBondContact OD1-N 2.98Å; D110-F112 HydrophobicContact CB-CD2 4.37Å; D110-F112 HydrophobicContact CB-CE2 3.54Å; D110-F112 HydrophobicContact CB-CZ 3.85Å; D110-L129 HydrophobicContact CB-CD1 3.76Å; D110-G132 WeakPolarHBondContact OD1-CA 3.48Å
111V97.4Very high93Very high0 Ų041.9 Ų41.90%022%0.219CC..EExtended strand (participates in β ladder)trans-110.7120.5173.2-176.90000109.3L103 I104 L130 C131 L137 M140L103-V111 HydrophobicContact CD1-CG1 4.34Å; I104-V111 CarbonylContact O-C 3.59Å; I104-V111 WeakPolarHBondContact O-CA 3.49Å; V111-L130 HydrophobicContact CB-CB 4.48Å; V111-L130 HydrophobicContact CG1-CB 4.36Å; V111-L130 HydrophobicContact CG1-CD1 4.34Å; V111-L130 WeakPolarHBondContact O-CB 3.43Å; V111-L130 PolarHBondContact O-N 2.82Å; V111-C131 PolarHBondContact N-O 3.29Å; V111-L137 HydrophobicContact CG2-CD1 3.44Å; V111-L137 VanDerWaalsContact CG2-CD1 3.44Å; V111-M140 HydrophobicContact CB-SD 4.19Å; V111-M140 HydrophobicContact CG1-CE 4.34Å; V111-M140 HydrophobicContact CG1-SD 3.49Å; V111-M140 WeakPolarHBondContact CG1-SD 3.45Å; V111-M140 HydrophobicContact CG2-SD 3.59Å; V111-M140 VanDerWaalsContact CG2-SD 3.59Å
112F97.1Very high92.7Very high34 Ų3442.5 Ų42.515%0.14922%0.222CC..EExtended strand (participates in β ladder)trans-106.8149.5175.1-60.2-88.7000111.1L103 I104 D110 L127 T128 L129L103-F112 CarbonylContact C-O 3.52Å; L103-F112 VanDerWaalsContact CA-O 3.29Å; L103-F112 WeakPolarHBondContact CA-O 3.46Å; I104-F112 HydrophobicContact CB-CB 4.48Å; I104-F112 PolarHBondContact N-O 3.45Å; I104-F112 PolarHBondContact O-N 3.07Å; D110-F112 HydrophobicContact CB-CD2 4.37Å; D110-F112 HydrophobicContact CB-CE2 3.54Å; D110-F112 HydrophobicContact CB-CZ 3.85Å; F112-L127 HydrophobicContact CB-CB 4.4Å; F112-L127 HydrophobicContact CB-CD2 4.19Å; F112-L127 HydrophobicContact CD1-CB 4.24Å; F112-T128 CarbonylContact C-O 3.54Å; F112-T128 VanDerWaalsContact CA-O 3.3Å; F112-T128 WeakPolarHBondContact CA-O 3.33Å; F112-L129 HydrophobicContact CD1-CB 4.22Å; F112-L129 HydrophobicContact CD1-CD1 4.31Å; F112-L129 HydrophobicContact CE1-CB 4.04Å; F112-L129 HydrophobicContact CE1-CD1 3.91Å; F112-L129 HydrophobicContact CZ-CD1 4.04Å
113K96.5Very high92.2Very high52 Ų5247.3 Ų47.323%0.22625%0.245CC..EExtended strand (participates in β ladder)trans-110.6129.9170.2-176.3173.6-176.8170.60109.7S101 L103 T128 L130S101-K113 WeakPolarHBondContact OG-CE 3.44Å; L103-K113 HydrophobicContact CD2-CB 3.81Å; L103-K113 HydrophobicContact CD2-CD 4.48Å; L103-K113 HydrophobicContact CD2-CG 3.9Å; K113-T128 PolarHBondContact N-O 2.8Å; K113-T128 PolarHBondContact O-N 2.93Å; K113-L130 HydrophobicContact CB-CD1 3.83Å; K113-L130 HydrophobicContact CB-CD2 3.68Å; K113-L130 HydrophobicContact CB-CG 3.69Å; K113-L130 HydrophobicContact CD-CD1 4.35Å; K113-L130 HydrophobicContact CD-CD2 3.96Å; K113-L130 HydrophobicContact CG-CD2 4.49Å
114L96.3Very high91.5Very high0 Ų051.9 Ų51.90%027%0.269CS..EExtended strand (participates in β ladder)trans-111110.5171.2-175.563.1000109.2L68 L84 S101 L102 I104 I122 D126 L127L68-L114 HydrophobicContact CD2-CD2 4.38Å; L84-L114 HydrophobicContact CD1-CD1 4.11Å; L84-L114 HydrophobicContact CD1-CD2 3.9Å; S101-L114 CarbonylContact C-O 3.07Å; S101-L114 WeakPolarHBondContact CA-O 3.26Å; S101-L114 WeakPolarHBondContact CB-O 3.43Å; L102-L114 HydrophobicContact CB-CB 4.34Å; L102-L114 HydrophobicContact CD2-CD2 4.45Å; L102-L114 PolarHBondContact N-O 2.51Å; L102-L114 PolarHBondContact O-N 3.39Å; I104-L114 HydrophobicContact CD1-CB 3.86Å; L114-I122 HydrophobicContact CD1-CG2 3.3Å; L114-I122 HydrophobicContact CD2-CG2 4.09Å; L114-I122 HydrophobicContact CG-CG2 4.07Å; L114-D126 HydrophobicContact CD1-CB 4.15Å; L114-L127 HydrophobicContact CB-CD2 3.89Å; L114-L127 HydrophobicContact CD1-CD2 3.94Å; L114-L127 HydrophobicContact CD1-CG 4.5Å; L114-L127 HydrophobicContact CG-CD2 4.4Å
115P95.1Very high91.1Very high59 Ų5957.4 Ų57.438%0.38330%0.303SS..EExtended strand (participates in β ladder)trans-63.2134.2171.4-20.433.2000111.3C117P115-C117 VanDerWaalsContact C-N 3.32Å; P115-C117 PolarHBondContact O-N 2.75Å
116L94.3Very high90.8Very high15 Ų1560.5 Ų60.58%0.07932%0.319CS..  trans-95.159.3179.3-60.8174.3000110.6Y58 L70 F95 K100 L102Y58-L116 HydrophobicContact CD2-CD1 3.98Å; Y58-L116 HydrophobicContact CE2-CD1 4.18Å; Y58-L116 HydrophobicContact CG-CD1 4.16Å; L70-L116 HydrophobicContact CD1-CD2 3.93Å; L70-L116 HydrophobicContact CD2-CD2 3.55Å; L70-L116 HydrophobicContact CG-CD2 4.4Å; F95-L116 HydrophobicContact CD1-CD1 3.69Å; F95-L116 HydrophobicContact CE1-CD1 3.67Å; F95-L116 HydrophobicContact CE1-CD2 4.49Å; K100-L116 PolarHBondContact O-N 3.25Å; L102-L116 HydrophobicContact CB-CD2 4.33Å
117C86.1Confident90.8Very high72 Ų7262 Ų6249%0.48633%0.327SS..  trans-101.789.3174.4-172.60000109.6P115 E119P115-C117 VanDerWaalsContact C-N 3.32Å; P115-C117 PolarHBondContact O-N 2.75Å; C117-E119 PolarHBondContact O-N 3.19Å; C117-E119 VanDerWaalsContact O-N 3.13Å
118L80.8Confident90.8Very high64 Ų6462.3 Ų62.334%0.33534%0.336SS..THydrogen-bonded Turntrans-79.514.4-175-60.4-178.8000114.6Y58 L70 V72 V81 K120 I122Y58-L118 HydrophobicContact CE1-CD1 3.72Å; Y58-L118 HydrophobicContact CE1-CG 4.46Å; L70-L118 HydrophobicContact CD2-CD2 4.23Å; V72-L118 HydrophobicContact CG2-CD1 3.17Å; V81-L118 HydrophobicContact CB-CD2 4.31Å; V81-L118 HydrophobicContact CG2-CD1 4.21Å; V81-L118 HydrophobicContact CG2-CD2 3.86Å; L118-K120 PolarHBondContact O-N 3.14Å; L118-I122 HydrophobicContact CD2-CD1 3.61Å; L118-I122 HydrophobicContact CD2-CG1 4.37Å
119E83.6Confident90.9Very high175 Ų17564.9 Ų64.982%0.81835%0.346SS*.THydrogen-bonded Turntrans-68.6-21.3169.6-63.5-176.8179.300111.5C117C117-E119 PolarHBondContact O-N 3.19Å; C117-E119 VanDerWaalsContact O-N 3.13Å
120K83.1Confident90.9Very high160 Ų16066 Ų6670%0.69635%0.352SS*.SBendtrans-132.4152.8178.9-62.4178.8-174.7173.90110.5L118 I122L118-K120 PolarHBondContact O-N 3.14Å; K120-I122 PolarHBondContact O-N 3.18Å
121P83.2Confident90.9Very high97 Ų9765.1 Ų65.163%0.6335%0.348SS*.  trans-56.3133.2170.3-21.933.2000110.4H123P121-H123 PolarHBondContact O-CD2 3.33Å
122I89.1Confident90.6Very high15 Ų1566.7 Ų66.78%0.07736%0.364CS..  trans-86.6128.5177.1-64.6172.4000108.9L70 S82 L84 L114 L118 K120 D126L70-I122 HydrophobicContact CD2-CD1 3.7Å; S82-I122 PolarHBondContact OG-O 2.76Å; L84-I122 HydrophobicContact CD1-CG2 4.17Å; L84-I122 HydrophobicContact CD2-CG2 4.34Å; L114-I122 HydrophobicContact CD1-CG2 3.3Å; L114-I122 HydrophobicContact CD2-CG2 4.09Å; L114-I122 HydrophobicContact CG-CG2 4.07Å; L118-I122 HydrophobicContact CD2-CD1 3.61Å; L118-I122 HydrophobicContact CD2-CG1 4.37Å; K120-I122 PolarHBondContact O-N 3.18Å; I122-D126 WeakPolarHBondContact CA-OD2 3.27Å; I122-D126 HydrophobicContact CG2-CB 4.48Å
123H87.4Confident90.5Very high102 Ų10265.6 Ų65.647%0.47236%0.359SS..  trans-114.7166.5177.9-65.4-75000111.8L84 P121 T125 D126L84-H123 VanDerWaalsContact CD2-C 3.5Å; P121-H123 PolarHBondContact O-CD2 3.33Å; H123-T125 PolarHBondContact O-N 2.87Å; H123-D126 PolarHBondContact N-OD2 2.83Å; H123-D126 WeakPolarHBondContact O-CB 3.47Å; H123-D126 PolarHBondContact O-N 3.06Å
124D83.9Confident90.1Very high96 Ų9671.5 Ų71.551%0.51339%0.392SS..G310 helixtrans-63.3-28.7176.361-21.5000112.3D126 L127D124-D126 PolarHBondContact O-N 2.99Å; D124-L127 VanDerWaalsContact O-CB 3.32Å; D124-L127 WeakPolarHBondContact O-CB 3.2Å; D124-L127 PolarHBondContact O-N 2.88Å; D124-L127 VanDerWaalsContact O-N 3.14Å
125T88.8Confident89.9Confident116 Ų11672.4 Ų72.471%0.71240%0.399SS*.G310 helixtrans-63.3-18.4172.355.30000114.1H123 L127H123-T125 PolarHBondContact O-N 2.87Å; T125-L127 VanDerWaalsContact C-N 3.26Å
126D91.5Very high89.7Confident64 Ų6470.9 Ų70.934%0.34239%0.387SS..G310 helixtrans-80.5-9.9177.1-58.8-41.4000112.3L114 I122 H123 D124 T128L114-D126 HydrophobicContact CD1-CB 4.15Å; I122-D126 WeakPolarHBondContact CA-OD2 3.27Å; I122-D126 HydrophobicContact CG2-CB 4.48Å; H123-D126 PolarHBondContact N-OD2 2.83Å; H123-D126 WeakPolarHBondContact O-CB 3.47Å; H123-D126 PolarHBondContact O-N 3.06Å; D124-D126 PolarHBondContact O-N 2.99Å; D126-T128 PolarHBondContact O-N 2.86Å
127L94.5Very high89.7Confident34 Ų3470.2 Ų70.218%0.17838%0.383CS..  trans-71.9114.5174.6-66.6172.1000110.4L84 L86 I104 F112 L114 D124 T125L84-L127 HydrophobicContact CD1-CD1 4.47Å; L84-L127 HydrophobicContact CD1-CD2 4.41Å; L84-L127 HydrophobicContact CD1-CG 4.44Å; L86-L127 HydrophobicContact CD2-CD1 4.03Å; I104-L127 HydrophobicContact CD1-CD2 3.89Å; F112-L127 HydrophobicContact CB-CB 4.4Å; F112-L127 HydrophobicContact CB-CD2 4.19Å; F112-L127 HydrophobicContact CD1-CB 4.24Å; L114-L127 HydrophobicContact CB-CD2 3.89Å; L114-L127 HydrophobicContact CD1-CD2 3.94Å; L114-L127 HydrophobicContact CD1-CG 4.5Å; L114-L127 HydrophobicContact CG-CD2 4.4Å; D124-L127 VanDerWaalsContact O-CB 3.32Å; D124-L127 WeakPolarHBondContact O-CB 3.2Å; D124-L127 PolarHBondContact O-N 2.88Å; D124-L127 VanDerWaalsContact O-N 3.14Å; T125-L127 VanDerWaalsContact C-N 3.26Å
128T94.7Very high90.1Very high81 Ų8166.8 Ų66.850%0.49736%0.36SS..EExtended strand (participates in β ladder)trans-98.6125.8174.1-54.30000109.9F112 K113 D126 L130F112-T128 CarbonylContact C-O 3.54Å; F112-T128 VanDerWaalsContact CA-O 3.3Å; F112-T128 WeakPolarHBondContact CA-O 3.33Å; K113-T128 PolarHBondContact N-O 2.8Å; K113-T128 PolarHBondContact O-N 2.93Å; D126-T128 PolarHBondContact O-N 2.86Å; T128-L130 PolarHBondContact O-N 2.84Å
129L95.4Very high90.8Very high95 Ų9565.7 Ų65.750%0.49735%0.353SS..EExtended strand (participates in β ladder)trans-66.6120.4171.6179.966.7000109.5D110 F112D110-L129 HydrophobicContact CB-CD1 3.76Å; F112-L129 HydrophobicContact CD1-CB 4.22Å; F112-L129 HydrophobicContact CD1-CD1 4.31Å; F112-L129 HydrophobicContact CE1-CB 4.04Å; F112-L129 HydrophobicContact CE1-CD1 3.91Å; F112-L129 HydrophobicContact CZ-CD1 4.04Å
130L95Very high91.5Very high24 Ų2457.6 Ų57.613%0.12632%0.316CS..EExtended strand (participates in β ladder)trans-88.3-53.5176.4-70.1-166.6000111.4L103 V111 K113 T128 L149 P166L103-L130 HydrophobicContact CD1-CD1 4.34Å; L103-L130 HydrophobicContact CD2-CD1 3.55Å; V111-L130 HydrophobicContact CB-CB 4.48Å; V111-L130 HydrophobicContact CG1-CB 4.36Å; V111-L130 HydrophobicContact CG1-CD1 4.34Å; V111-L130 WeakPolarHBondContact O-CB 3.43Å; V111-L130 PolarHBondContact O-N 2.82Å; K113-L130 HydrophobicContact CB-CD1 3.83Å; K113-L130 HydrophobicContact CB-CD2 3.68Å; K113-L130 HydrophobicContact CB-CG 3.69Å; K113-L130 HydrophobicContact CD-CD1 4.35Å; K113-L130 HydrophobicContact CD-CD2 3.96Å; K113-L130 HydrophobicContact CG-CD2 4.49Å; T128-L130 PolarHBondContact O-N 2.84Å; L130-L149 HydrophobicContact CD1-CD2 4.31Å; L130-P166 HydrophobicContact CB-CB 4.02Å; L130-P166 HydrophobicContact CB-CG 3.6Å; L130-P166 HydrophobicContact CD2-CG 3.82Å; L130-P166 HydrophobicContact CG-CG 4.15Å; L130-P166 WeakPolarHBondContact O-CB 3.47Å; L130-P166 WeakPolarHBondContact O-CG 3.5Å
131C95Very high92.1Very high13 Ų1350.4 Ų50.49%0.08829%0.286CS..EExtended strand (participates in β ladder)trans-158.4166.1179.564.20000110.6V111 P166V111-C131 PolarHBondContact N-O 3.29Å; C131-P166 HydrophobicContact CB-CB 4.43Å
132G92Very high92.8Very high32 Ų3246.6 Ų46.633%0.3326%0.26SS..EExtended strand (participates in β ladder)trans-129.8142.117700000112.4D110 R159D110-G132 WeakPolarHBondContact OD1-CA 3.48Å; G132-R159 PolarHBondContact O-NH1 2.84Å
133H93.3Very high93.2Very high11 Ų1146 Ų465%0.05126%0.257CS..  trans-105.1152.3168.4-72.4-110.5000109.4G109 L137 S151 D153 R159G109-H133 WeakPolarHBondContact O-CB 3.39Å; G109-H133 PolarHBondContact O-N 2.9Å; H133-L137 HydrophobicContact CB-CD2 4.41Å; H133-L137 HydrophobicContact CB-CG 4.42Å; H133-S151 PolarHBondContact NE2-OG 2.84Å; H133-S151 VanDerWaalsContact NE2-OG 3.08Å; H133-D153 HydrophobicContact CB-CB 4.27Å; H133-D153 IonicContact CE1-OD2 3.06Å; H133-D153 IonicContact CG-OD2 3.87Å; H133-D153 IonicContact ND1-OD2 3.56Å; H133-D153 PolarHBondContact ND1-OD2 2.94Å; H133-R159 PolarHBondContact NE2-NH1 2.94Å
134L89.3Confident93.5Very high177 Ų17747.4 Ų47.493%0.92726%0.264SS*.SBendtrans-80.5-11.6177.5-63.2179.6000112.7
135S91.1Very high94Very high19 Ų1947.2 Ų47.213%0.13326%0.263CS..SBendtrans-131.5167.7-175.2-1580000109.9G109 L137 R154 D155G109-S135 WeakPolarHBondContact CA-O 3.42Å; S135-L137 PolarHBondContact O-N 3.08Å; S135-R154 WeakPolarHBondContact OG-CB 3.4Å; S135-D155 WeakPolarHBondContact CB-OD2 3.42Å; S135-D155 PolarHBondContact OG-OD1 2.78Å
136L92Very high94.3Very high27 Ų2743.6 Ų43.614%0.14124%0.238CC..  trans-61.1121.5-176.1175.662.7000110.3K107 D153 R154 L360 L363 F364K107-L136 HydrophobicContact CB-CD1 3.74Å; K107-L136 HydrophobicContact CG-CD1 3.69Å; L136-D153 WeakPolarHBondContact O-CA 3.44Å; L136-R154 PolarHBondContact O-N 3.25Å; L136-L360 HydrophobicContact CD2-CD1 4Å; L136-L363 HydrophobicContact CD2-CB 4.43Å; L136-F364 HydrophobicContact CB-CE1 3.74Å; L136-F364 HydrophobicContact CD2-CD1 4.01Å; L136-F364 HydrophobicContact CD2-CE1 3.31Å; L136-F364 HydrophobicContact CD2-CZ 3.8Å; L136-F364 HydrophobicContact CG-CD1 4.37Å; L136-F364 HydrophobicContact CG-CE1 3.33Å; L136-F364 HydrophobicContact CG-CZ 3.78Å; L136-F364 WeakPolarHBondContact O-CE1 3.43Å
137L94.3Very high94.6Very high0 Ų045.2 Ų45.20%025%0.245CC..EExtended strand (participates in β ladder)trans-64.2131.7172.9-83.1167.4000110.6S91 G109 V111 H133 S135 C152S91-L137 WeakPolarHBondContact CB-O 3.21Å; S91-L137 PolarHBondContact OG-O 2.98Å; G109-L137 VanDerWaalsContact O-CD1 3.28Å; G109-L137 WeakPolarHBondContact O-CD1 3.39Å; V111-L137 HydrophobicContact CG2-CD1 3.44Å; V111-L137 VanDerWaalsContact CG2-CD1 3.44Å; H133-L137 HydrophobicContact CB-CD2 4.41Å; H133-L137 HydrophobicContact CB-CG 4.42Å; S135-L137 PolarHBondContact O-N 3.08Å; L137-C152 WeakPolarHBondContact CA-O 3.32Å; L137-C152 WeakPolarHBondContact CD2-O 3.36Å
138S93.6Very high94.7Very high1 Ų144.3 Ų44.31%0.00724%0.239CC..EExtended strand (participates in β ladder)trans-103.8-32.518058.60000113.3C152 V180 F364S138-C152 PolarHBondContact N-O 2.8Å; S138-C152 PolarHBondContact OG-O 3.49Å; S138-C152 VanDerWaalsContact OG-O 3.14Å; S138-C152 PolarHBondContact OG-SG 2.9Å; S138-V180 WeakPolarHBondContact CB-O 3.45Å; S138-V180 PolarHBondContact OG-O 2.83Å; S138-F364 VanDerWaalsContact CA-CZ 3.46Å
139H96.3Very high94.8Very high40 Ų4040.4 Ų40.419%0.18522%0.215CC..EExtended strand (participates in β ladder)trans-163.1164.6177.6-143.7-113.4000113.1C152 Q182 L183H139-C152 PolarHBondContact O-N 3.43Å; H139-C152 VanDerWaalsContact O-N 3.07Å; H139-Q182 PolarHBondContact CD2-NE2 2.8Å; H139-Q182 PolarHBondContact NE2-NE2 2.86Å; H139-Q182 VanDerWaalsContact NE2-NE2 3.12Å; H139-L183 HydrophobicContact CB-CG 4.48Å; H139-L183 PolarHBondContact ND1-N 2.78Å; H139-L183 PolarHBondContact ND1-O 2.78Å
140M97.4Very high95Very high5 Ų535.9 Ų35.93%0.02519%0.192CC..EExtended strand (participates in β ladder)trans-139.1156.1171.3-62.6-175.3-64.800109.7L94 L103 V111 L149 A150L94-M140 HydrophobicContact CD2-CB 4.19Å; L103-M140 HydrophobicContact CB-CE 3.85Å; V111-M140 HydrophobicContact CB-SD 4.19Å; V111-M140 HydrophobicContact CG1-CE 4.34Å; V111-M140 HydrophobicContact CG1-SD 3.49Å; V111-M140 WeakPolarHBondContact CG1-SD 3.45Å; V111-M140 HydrophobicContact CG2-SD 3.59Å; V111-M140 VanDerWaalsContact CG2-SD 3.59Å; M140-L149 HydrophobicContact CB-CD1 4.42Å; M140-A150 CarbonylContact C-O 3.53Å; M140-A150 VanDerWaalsContact CA-O 3.25Å; M140-A150 WeakPolarHBondContact CA-O 3.43Å
141A97.4Very high95.1Very high9 Ų934.8 Ų34.87%0.07419%0.186CC..EExtended strand (participates in β ladder)trans-146.1149.8169.900000109.8A150 L183 F185A141-A150 HydrophobicContact CB-CB 4.45Å; A141-A150 PolarHBondContact N-O 3.43Å; A141-A150 PolarHBondContact O-N 2.81Å; A141-L183 HydrophobicContact CB-CB 3.96Å; A141-F185 HydrophobicContact CB-CD2 3.79Å; A141-F185 HydrophobicContact CB-CE2 3.92Å
142I97.3Very high95.1Very high17 Ų1734.1 Ų34.19%0.08718%0.182CC..EExtended strand (participates in β ladder)trans-119.8137174.9-64161.1000107.4L94 P97 L103 E146 Y148 L149 F163 F185L94-I142 HydrophobicContact CD2-CB 4.27Å; L94-I142 HydrophobicContact CD2-CD1 3.71Å; L94-I142 HydrophobicContact CD2-CG1 3.64Å; L94-I142 HydrophobicContact CG-CD1 4.06Å; L94-I142 HydrophobicContact CG-CG1 4.5Å; P97-I142 HydrophobicContact CG-CB 4.44Å; P97-I142 HydrophobicContact CG-CG2 4.03Å; L103-I142 HydrophobicContact CD1-CD1 3.77Å; L103-I142 HydrophobicContact CD1-CG1 4.22Å; L103-I142 HydrophobicContact CG-CD1 4.11Å; I142-E146 HydrophobicContact CG2-CB 4.38Å; I142-E146 HydrophobicContact CG2-CG 4.24Å; I142-Y148 WeakPolarHBondContact CA-O 3.16Å; I142-L149 HydrophobicContact CG1-CD1 3.96Å; I142-F163 HydrophobicContact CD1-CD2 4.25Å; I142-F163 HydrophobicContact CD1-CE2 3.74Å; I142-F163 HydrophobicContact CD1-CZ 4.15Å; I142-F163 HydrophobicContact CG1-CD2 4.26Å; I142-F163 HydrophobicContact CG1-CE2 4.24Å; I142-F185 VanDerWaalsContact C-CE2 3.46Å; I142-F185 WeakPolarHBondContact O-CD2 3.36Å
143S96.2Very high95.2Very high3 Ų333 Ų332%0.02117%0.168CC..  trans-66.9151.2173.959.40000110.6D145 E146 M147 Y148 F185S143-D145 VanDerWaalsContact CB-OD1 3.24Å; S143-D145 WeakPolarHBondContact CB-OD1 3.31Å; S143-D145 PolarHBondContact O-N 2.84Å; S143-D145 PolarHBondContact OG-OD1 3.24Å; S143-E146 WeakPolarHBondContact O-CA 3.5Å; S143-E146 PolarHBondContact O-N 2.94Å; S143-M147 PolarHBondContact OG-N 3.34Å; S143-Y148 PolarHBondContact N-O 3.5Å; S143-Y148 PolarHBondContact OG-N 2.96Å; S143-F185 VanDerWaalsContact N-CE2 3.3Å
144E93.9Very high95.1Very high131 Ų13136.2 Ų36.261%0.61218%0.179SC*.THydrogen-bonded Turntrans-60.9-33.3-173.6-173.9168.1-170.600113.4E146E144-E146 PolarHBondContact O-N 3.19Å
145D94.7Very high95Very high92 Ų9230.8 Ų30.849%0.49215%0.151SC..THydrogen-bonded Turntrans-75.6-0.3173.265.6-2.8000114.1S143 M147S143-D145 VanDerWaalsContact CB-OD1 3.24Å; S143-D145 WeakPolarHBondContact CB-OD1 3.31Å; S143-D145 PolarHBondContact O-N 2.84Å; S143-D145 PolarHBondContact OG-OD1 3.24Å; D145-M147 HydrophobicContact CB-CG 4.15Å; D145-M147 VanDerWaalsContact CG-CG 3.4Å; D145-M147 PolarHBondContact O-N 3.01Å; D145-M147 WeakPolarHBondContact OD1-CB 3.34Å; D145-M147 PolarHBondContact OD1-N 3.47Å; D145-M147 VanDerWaalsContact OD2-CG 3.24Å; D145-M147 WeakPolarHBondContact OD2-CG 3.43Å
146E95.9Very high94.9Very high41 Ų4132.4 Ų32.419%0.19216%0.157CC..SBendtrans54.527.5-175.1-56.6-165142.600114S96 P97 S98 I142 S143 E144 F163S96-E146 VanDerWaalsContact C-OE1 3.31Å; S96-E146 WeakPolarHBondContact CB-OE1 3.49Å; S96-E146 PolarHBondContact OG-OE1 2.91Å; P97-E146 HydrophobicContact CB-CG 4.01Å; P97-E146 VanDerWaalsContact CD-OE1 3.26Å; P97-E146 WeakPolarHBondContact CD-OE1 3.41Å; P97-E146 HydrophobicContact CG-CG 3.93Å; S98-E146 WeakPolarHBondContact CB-OE1 3.32Å; S98-E146 VanDerWaalsContact CB-OE2 3.26Å; S98-E146 WeakPolarHBondContact CB-OE2 3.29Å; S98-E146 PolarHBondContact N-OE1 3.15Å; S98-E146 PolarHBondContact OG-OE1 3.03Å; S98-E146 PolarHBondContact OG-OE2 3.42Å; I142-E146 HydrophobicContact CG2-CB 4.38Å; I142-E146 HydrophobicContact CG2-CG 4.24Å; S143-E146 WeakPolarHBondContact O-CA 3.5Å; S143-E146 PolarHBondContact O-N 2.94Å; E144-E146 PolarHBondContact O-N 3.19Å; E146-F163 HydrophobicContact CB-CD1 3.85Å; E146-F163 HydrophobicContact CB-CE1 4.15Å; E146-F163 VanDerWaalsContact O-CB 3.3Å; E146-F163 WeakPolarHBondContact O-CB 3.44Å; E146-F163 WeakPolarHBondContact O-CD1 3.38Å
147M96.5Very high94.9Very high97 Ų9735.9 Ų35.948%0.47817%0.171SC..  trans-81.9-37.4176.9-70.2-63.3-65.700112.4S143 D145 R162 F163S143-M147 PolarHBondContact OG-N 3.34Å; D145-M147 HydrophobicContact CB-CG 4.15Å; D145-M147 VanDerWaalsContact CG-CG 3.4Å; D145-M147 PolarHBondContact O-N 3.01Å; D145-M147 WeakPolarHBondContact OD1-CB 3.34Å; D145-M147 PolarHBondContact OD1-N 3.47Å; D145-M147 VanDerWaalsContact OD2-CG 3.24Å; D145-M147 WeakPolarHBondContact OD2-CG 3.43Å; M147-R162 WeakPolarHBondContact O-CA 3.26Å; M147-F163 PolarHBondContact O-N 3.33Å
148Y97.2Very high95Very high15 Ų1535.9 Ų35.96%0.05917%0.171CC..EExtended strand (participates in β ladder)trans-121.3139.3-173.8-57.6-72.1000112.8I142 S143 I160 S161 Q170 R190 E207I142-Y148 WeakPolarHBondContact CA-O 3.16Å; S143-Y148 PolarHBondContact N-O 3.5Å; S143-Y148 PolarHBondContact OG-N 2.96Å; Y148-I160 HydrophobicContact CD1-CG2 3.8Å; Y148-I160 HydrophobicContact CG-CG2 4.15Å; Y148-S161 CarbonylContact C-O 3.59Å; Y148-S161 WeakPolarHBondContact CA-O 3.31Å; Y148-Q170 HydrophobicContact CD1-CB 4.31Å; Y148-Q170 HydrophobicContact CD1-CG 4.3Å; Y148-Q170 HydrophobicContact CE1-CB 4.12Å; Y148-Q170 HydrophobicContact CE1-CG 3.71Å; Y148-R190 HydrophobicContact CE2-CG 4.45Å; Y148-E207 WeakPolarHBondContact OH-CG 3.16Å; Y148-E207 PolarHBondContact OH-OE1 2.78Å; Y148-E207 VanDerWaalsContact OH-OE1 3.13Å
149L97.7Very high95.2Very high0 Ų038 Ų380%018%0.179CC..EExtended strand (participates in β ladder)trans-107.9116165172.960.9000108L103 L130 M140 I142 S161 F163L103-L149 HydrophobicContact CD1-CD1 3.58Å; L103-L149 HydrophobicContact CD1-CD2 4.06Å; L103-L149 HydrophobicContact CD1-CG 4.46Å; L130-L149 HydrophobicContact CD1-CD2 4.31Å; M140-L149 HydrophobicContact CB-CD1 4.42Å; I142-L149 HydrophobicContact CG1-CD1 3.96Å; L149-S161 PolarHBondContact N-O 3Å; L149-S161 PolarHBondContact O-N 2.95Å; L149-F163 HydrophobicContact CB-CB 4.37Å; L149-F163 HydrophobicContact CB-CD2 4.27Å
150A98.2Very high95.3Very high0 Ų036.1 Ų36.10%017%0.17CC..EExtended strand (participates in β ladder)trans-94.2134.3168.100000109.4M140 A141 R159 I160 L183 F185 L192M140-A150 CarbonylContact C-O 3.53Å; M140-A150 VanDerWaalsContact CA-O 3.25Å; M140-A150 WeakPolarHBondContact CA-O 3.43Å; A141-A150 HydrophobicContact CB-CB 4.45Å; A141-A150 PolarHBondContact N-O 3.43Å; A141-A150 PolarHBondContact O-N 2.81Å; A150-R159 WeakPolarHBondContact CA-O 3.39Å; A150-I160 HydrophobicContact CB-CD1 3.67Å; A150-L183 HydrophobicContact CB-CD1 3.99Å; A150-F185 HydrophobicContact CB-CE2 3.91Å; A150-F185 HydrophobicContact CB-CZ 4.02Å; A150-L192 HydrophobicContact CB-CD1 3.71Å; A150-L192 HydrophobicContact CB-CD2 3.83Å; A150-L192 HydrophobicContact CB-CG 4.46Å
151S97.7Very high95.3Very high0 Ų035.9 Ų35.90%017%0.169CC..EExtended strand (participates in β ladder)trans-139.4141.9179.449.30000109.7H133 I158 R159H133-S151 PolarHBondContact NE2-OG 2.84Å; H133-S151 VanDerWaalsContact NE2-OG 3.08Å; S151-I158 CarbonylContact O-C 3.5Å; S151-I158 WeakPolarHBondContact O-CA 3.42Å; S151-R159 PolarHBondContact N-O 3.29Å; S151-R159 PolarHBondContact O-N 3.34Å; S151-R159 PolarHBondContact OG-O 3.29Å
152C96.2Very high95.3Very high0 Ų040.4 Ų40.40%018%0.184CC..EExtended strand (participates in β ladder)trans-136.5150.4178.362.80000112.7L137 S138 H139 K157 I158 V180 L183L137-C152 WeakPolarHBondContact CA-O 3.32Å; L137-C152 WeakPolarHBondContact CD2-O 3.36Å; S138-C152 PolarHBondContact N-O 2.8Å; S138-C152 PolarHBondContact OG-O 3.49Å; S138-C152 VanDerWaalsContact OG-O 3.14Å; S138-C152 PolarHBondContact OG-SG 2.9Å; H139-C152 PolarHBondContact O-N 3.43Å; H139-C152 VanDerWaalsContact O-N 3.07Å; C152-K157 VanDerWaalsContact CA-O 3.26Å; C152-K157 WeakPolarHBondContact CA-O 3.46Å; C152-K157 WeakPolarHBondContact CB-O 3.42Å; C152-I158 HydrophobicContact CB-CG1 4.04Å; C152-V180 HydrophobicContact CB-CB 3.78Å; C152-V180 HydrophobicContact CB-CG1 3.87Å; C152-V180 HydrophobicContact CB-CG2 4.44Å; C152-L183 HydrophobicContact CB-CD1 3.85Å; C152-L183 HydrophobicContact CB-CD2 4.44Å; C152-L183 HydrophobicContact CB-CG 4.25Å; C152-L183 VanDerWaalsContact SG-CD1 3.57Å
153D92.4Very high95.2Very high7 Ų740.1 Ų40.14%0.03718%0.182CC..EExtended strand (participates in β ladder)trans-125.7179.9-178.463.940.2000112.2H133 L136 D155 K157H133-D153 HydrophobicContact CB-CB 4.27Å; H133-D153 IonicContact CE1-OD2 3.06Å; H133-D153 IonicContact CG-OD2 3.87Å; H133-D153 IonicContact ND1-OD2 3.56Å; H133-D153 PolarHBondContact ND1-OD2 2.94Å; L136-D153 WeakPolarHBondContact O-CA 3.44Å; D153-D155 PolarHBondContact O-N 2.95Å; D153-D155 WeakPolarHBondContact OD1-CA 3.46Å; D153-D155 WeakPolarHBondContact OD1-CB 3.45Å; D153-D155 PolarHBondContact OD1-N 3.48Å; D153-K157 PolarHBondContact N-O 3.31Å
154R91.5Very high95.1Very high79 Ų7944.2 Ų44.230%0.29821%0.211SC..THydrogen-bonded Turntrans-61.4-24.7177.4-173.7-175.8179.9-1615.3113.9S135 L136 E156 F364 F365S135-R154 WeakPolarHBondContact OG-CB 3.4Å; L136-R154 PolarHBondContact O-N 3.25Å; R154-E156 PolarHBondContact O-N 3.37Å; R154-F364 HydrophobicContact CB-CD1 3.67Å; R154-F364 HydrophobicContact CB-CE1 4.07Å; R154-F364 HydrophobicContact CG-CB 4.28Å; R154-F364 HydrophobicContact CG-CD1 3.76Å; R154-F364 HydrophobicContact CG-CG 4.47Å; R154-F364 PolarHBondContact NE-O 3.22Å; R154-F365 PolarHBondContact NH2-O 2.88Å
155D88.1Confident95.1Very high63 Ų6341.6 Ų41.634%0.33720%0.199SC..THydrogen-bonded Turntrans-93.135.9-171.5-62.1-9.6000111.6S135 D153 K157S135-D155 WeakPolarHBondContact CB-OD2 3.42Å; S135-D155 PolarHBondContact OG-OD1 2.78Å; D153-D155 PolarHBondContact O-N 2.95Å; D153-D155 WeakPolarHBondContact OD1-CA 3.46Å; D153-D155 WeakPolarHBondContact OD1-CB 3.45Å; D153-D155 PolarHBondContact OD1-N 3.48Å; D155-K157 PolarHBondContact O-N 3.44Å
156E88.6Confident94.9Very high54 Ų5437.7 Ų37.725%0.25218%0.179SC..SBendtrans66.7-1.8173.2-62135-149.500115.7R154 H176 S178 K366R154-E156 PolarHBondContact O-N 3.37Å; E156-H176 HydrophobicContact CB-CB 4.33Å; E156-H176 WeakPolarHBondContact CB-O 3.39Å; E156-S178 WeakPolarHBondContact CG-O 3.29Å; E156-K366 IonicContact OE1-NZ 2.74Å; E156-K366 PolarHBondContact OE1-NZ 2.94Å
157K90.9Very high94.6Very high100 Ų10043.9 Ų43.944%0.43520%0.201SC..  trans-88.9133.4-172-70.5168.9-170.7173.40111.5C152 D153 D155 L174C152-K157 VanDerWaalsContact CA-O 3.26Å; C152-K157 WeakPolarHBondContact CA-O 3.46Å; C152-K157 WeakPolarHBondContact CB-O 3.42Å; D153-K157 PolarHBondContact N-O 3.31Å; D155-K157 PolarHBondContact O-N 3.44Å; K157-L174 HydrophobicContact CG-CD2 4.15Å
158I97.7Very high94.5Very high0 Ų041.1 Ų41.10%019%0.19CC..EExtended strand (participates in β ladder)trans-110.6121.4164.7-55.2169000107.3S151 C152 I160 F172 C173 V180 L183 L192S151-I158 CarbonylContact O-C 3.5Å; S151-I158 WeakPolarHBondContact O-CA 3.42Å; C152-I158 HydrophobicContact CB-CG1 4.04Å; I158-I160 HydrophobicContact CG2-CD1 3.99Å; I158-F172 WeakPolarHBondContact O-CA 3.33Å; I158-C173 HydrophobicContact CB-CB 3.91Å; I158-C173 HydrophobicContact CD1-CB 4.27Å; I158-C173 HydrophobicContact CG2-CB 4.16Å; I158-C173 PolarHBondContact O-N 3.4Å; I158-V180 HydrophobicContact CD1-CG1 4.23Å; I158-V180 HydrophobicContact CD1-CG2 4.1Å; I158-V180 HydrophobicContact CG1-CB 4.46Å; I158-V180 HydrophobicContact CG1-CG1 4.24Å; I158-V180 HydrophobicContact CG1-CG2 3.85Å; I158-L183 HydrophobicContact CD1-CD2 3.92Å; I158-L183 HydrophobicContact CG1-CD2 4.16Å; I158-L183 HydrophobicContact CG2-CD1 4.39Å; I158-L183 HydrophobicContact CG2-CD2 4.14Å; I158-L192 HydrophobicContact CG2-CD2 3.67Å
159R97.9Very high94.5Very high45 Ų4543.9 Ų43.917%0.1721%0.205CC..EExtended strand (participates in β ladder)trans-103.7129.2175.3177.8-174.2-70.6159.8-3.9109.1G132 H133 A150 S151 I169 F172G132-R159 PolarHBondContact O-NH1 2.84Å; H133-R159 PolarHBondContact NE2-NH1 2.94Å; A150-R159 WeakPolarHBondContact CA-O 3.39Å; S151-R159 PolarHBondContact N-O 3.29Å; S151-R159 PolarHBondContact O-N 3.34Å; S151-R159 PolarHBondContact OG-O 3.29Å; R159-I169 HydrophobicContact CG-CG1 4.4Å; R159-I169 HydrophobicContact CG-CG2 4.19Å; R159-F172 HydrophobicContact CB-CD1 4.04Å; R159-F172 HydrophobicContact CB-CE1 3.81Å; R159-F172 HydrophobicContact CG-CD1 4.36Å; R159-F172 HydrophobicContact CG-CE1 3.87Å; R159-F172 HydrophobicContact CG-CZ 4.39Å
160I98.1Very high94.5Very high0 Ų046.7 Ų46.70%022%0.218CC..EExtended strand (participates in β ladder)trans-104117.6168.7-47-55.7000107.9Y148 A150 I158 Q170 S171 L192 C206Y148-I160 HydrophobicContact CD1-CG2 3.8Å; Y148-I160 HydrophobicContact CG-CG2 4.15Å; A150-I160 HydrophobicContact CB-CD1 3.67Å; I158-I160 HydrophobicContact CG2-CD1 3.99Å; I160-Q170 HydrophobicContact CB-CB 4.44Å; I160-Q170 HydrophobicContact CG2-CB 4.12Å; I160-Q170 PolarHBondContact O-N 3.31Å; I160-S171 WeakPolarHBondContact CG1-OG 3.48Å; I160-S171 PolarHBondContact N-O 2.96Å; I160-S171 PolarHBondContact O-N 2.84Å; I160-L192 HydrophobicContact CD1-CD2 3.67Å; I160-C206 HydrophobicContact CG2-CB 4.08Å
161S97.8Very high94.5Very high0 Ų047.3 Ų47.30%022%0.222CC..EExtended strand (participates in β ladder)trans-118.5160174.9-70.50000110.5Y148 L149 P166 V168Y148-S161 CarbonylContact C-O 3.59Å; Y148-S161 WeakPolarHBondContact CA-O 3.31Å; L149-S161 PolarHBondContact N-O 3Å; L149-S161 PolarHBondContact O-N 2.95Å; S161-P166 WeakPolarHBondContact CB-O 3.22Å; S161-P166 PolarHBondContact OG-O 2.95Å; S161-V168 WeakPolarHBondContact CA-O 3.24Å
162R96.6Very high94.5Very high105 Ų10551.4 Ų51.440%0.39624%0.24SC..EExtended strand (participates in β ladder)trans-69.5130.1167.4-65-175.4-178.6171.7-1.5109.5M147 S164 E165 P166 V168M147-R162 WeakPolarHBondContact O-CA 3.26Å; R162-S164 PolarHBondContact O-N 2.87Å; R162-E165 HydrophobicContact CB-CB 4.42Å; R162-E165 CarbonylContact O-C 3.57Å; R162-E165 PolarHBondContact O-N 2.88Å; R162-P166 WeakPolarHBondContact O-CA 3.47Å; R162-V168 HydrophobicContact CB-CB 4.43Å; R162-V168 HydrophobicContact CG-CB 4.24Å; R162-V168 HydrophobicContact CG-CG1 4.17Å; R162-V168 PolarHBondContact N-O 2.9Å
163F96.2Very high94.5Very high10 Ų1051.4 Ų51.44%0.04424%0.24CC..SBendtrans-68.3-36.9-173.8173.4-115.7000113.3L103 I142 E146 M147 L149 E165L103-F163 HydrophobicContact CD1-CD2 4.47Å; L103-F163 HydrophobicContact CD1-CE2 3.93Å; L103-F163 HydrophobicContact CD2-CE2 4.03Å; L103-F163 HydrophobicContact CG-CE2 4.2Å; I142-F163 HydrophobicContact CD1-CD2 4.25Å; I142-F163 HydrophobicContact CD1-CE2 3.74Å; I142-F163 HydrophobicContact CD1-CZ 4.15Å; I142-F163 HydrophobicContact CG1-CD2 4.26Å; I142-F163 HydrophobicContact CG1-CE2 4.24Å; E146-F163 HydrophobicContact CB-CD1 3.85Å; E146-F163 HydrophobicContact CB-CE1 4.15Å; E146-F163 VanDerWaalsContact O-CB 3.3Å; E146-F163 WeakPolarHBondContact O-CB 3.44Å; E146-F163 WeakPolarHBondContact O-CD1 3.38Å; M147-F163 PolarHBondContact O-N 3.33Å; L149-F163 HydrophobicContact CB-CB 4.37Å; L149-F163 HydrophobicContact CB-CD2 4.27Å; F163-E165 VanDerWaalsContact C-N 3.31Å
164S94Very high94.7Very high90 Ų9056.3 Ų56.363%0.62927%0.266SS*.SBendtrans-69.6-29.8174.657.10000112.9R162R162-S164 PolarHBondContact O-N 2.87Å
165E93Very high94.7Very high75 Ų7555.2 Ų55.235%0.3528%0.279SS..  trans-13869.5-171.9-67.5178.4-14300110.2R162 F163 Y167 V168R162-E165 HydrophobicContact CB-CB 4.42Å; R162-E165 CarbonylContact O-C 3.57Å; R162-E165 PolarHBondContact O-N 2.88Å; F163-E165 VanDerWaalsContact C-N 3.31Å; E165-Y167 HydrophobicContact CB-CD1 4.47Å; E165-Y167 HydrophobicContact CB-CE1 3.83Å; E165-Y167 HydrophobicContact CB-CE2 4.25Å; E165-Y167 HydrophobicContact CG-CE1 4.11Å; E165-Y167 WeakPolarHBondContact CG-OH 3.33Å; E165-Y167 PolarHBondContact O-N 3.13Å; E165-Y167 PolarHBondContact OE2-OH 3.34Å; E165-V168 HydrophobicContact CB-CG2 4.1Å; E165-V168 WeakPolarHBondContact O-CA 3.37Å; E165-V168 WeakPolarHBondContact O-CB 3.26Å; E165-V168 PolarHBondContact O-N 3.02Å
166P90.4Very high94.9Very high11 Ų1152.7 Ų52.77%0.07127%0.265CS..THydrogen-bonded Turntrans-65.2-15.9-16925.8-38.5000115.1L130 C131 S161 R162 V168L130-P166 HydrophobicContact CB-CB 4.02Å; L130-P166 HydrophobicContact CB-CG 3.6Å; L130-P166 HydrophobicContact CD2-CG 3.82Å; L130-P166 HydrophobicContact CG-CG 4.15Å; L130-P166 WeakPolarHBondContact O-CB 3.47Å; L130-P166 WeakPolarHBondContact O-CG 3.5Å; C131-P166 HydrophobicContact CB-CB 4.43Å; S161-P166 WeakPolarHBondContact CB-O 3.22Å; S161-P166 PolarHBondContact OG-O 2.95Å; R162-P166 WeakPolarHBondContact O-CA 3.47Å; P166-V168 PolarHBondContact O-N 2.87Å
167Y89.3Confident95Very high171 Ų17157.5 Ų57.567%0.67129%0.286SS*.THydrogen-bonded Turntrans-66.7-22.1169.258.5-97.4000112.4E165 I169E165-Y167 HydrophobicContact CB-CD1 4.47Å; E165-Y167 HydrophobicContact CB-CE1 3.83Å; E165-Y167 HydrophobicContact CB-CE2 4.25Å; E165-Y167 HydrophobicContact CG-CE1 4.11Å; E165-Y167 WeakPolarHBondContact CG-OH 3.33Å; E165-Y167 PolarHBondContact O-N 3.13Å; E165-Y167 PolarHBondContact OE2-OH 3.34Å; Y167-I169 PolarHBondContact O-N 3.47Å
168V95.7Very high95Very high38 Ų3854 Ų5423%0.2327%0.273CS..SBendtrans-83.799169.4-173.70000108.5S161 R162 E165 P166 Q170S161-V168 WeakPolarHBondContact CA-O 3.24Å; R162-V168 HydrophobicContact CB-CB 4.43Å; R162-V168 HydrophobicContact CG-CB 4.24Å; R162-V168 HydrophobicContact CG-CG1 4.17Å; R162-V168 PolarHBondContact N-O 2.9Å; E165-V168 HydrophobicContact CB-CG2 4.1Å; E165-V168 WeakPolarHBondContact O-CA 3.37Å; E165-V168 WeakPolarHBondContact O-CB 3.26Å; E165-V168 PolarHBondContact O-N 3.02Å; P166-V168 PolarHBondContact O-N 2.87Å; V168-Q170 PolarHBondContact O-N 2.93Å
169I97.1Very high94.7Very high73 Ų7354.1 Ų54.137%0.37427%0.274SS..EExtended strand (participates in β ladder)trans-76.9119.8171-59.7169.7000107.6R159 Y167 F172R159-I169 HydrophobicContact CG-CG1 4.4Å; R159-I169 HydrophobicContact CG-CG2 4.19Å; Y167-I169 PolarHBondContact O-N 3.47Å; I169-F172 HydrophobicContact CD1-CE2 4.2Å; I169-F172 HydrophobicContact CD1-CZ 3.85Å; I169-F172 HydrophobicContact CG2-CD2 4.11Å; I169-F172 HydrophobicContact CG2-CE2 3.7Å; I169-F172 HydrophobicContact CG2-CZ 4Å
170Q97.6Very high94.5Very high60 Ų6052 Ų5228%0.2827%0.266SS..EExtended strand (participates in β ladder)trans-76.4-49.1176.1179.863.343.300110.6Y148 I160 V168 E207Y148-Q170 HydrophobicContact CD1-CB 4.31Å; Y148-Q170 HydrophobicContact CD1-CG 4.3Å; Y148-Q170 HydrophobicContact CE1-CB 4.12Å; Y148-Q170 HydrophobicContact CE1-CG 3.71Å; I160-Q170 HydrophobicContact CB-CB 4.44Å; I160-Q170 HydrophobicContact CG2-CB 4.12Å; I160-Q170 PolarHBondContact O-N 3.31Å; V168-Q170 PolarHBondContact O-N 2.93Å; Q170-E207 PolarHBondContact NE2-O 3.34Å
171S97.5Very high94.3Very high12 Ų1252 Ų528%0.08427%0.266CS..EExtended strand (participates in β ladder)trans-161.3171.3-178.7750000111.7I160 C206I160-S171 WeakPolarHBondContact CG1-OG 3.48Å; I160-S171 PolarHBondContact N-O 2.96Å; I160-S171 PolarHBondContact O-N 2.84Å; S171-C206 WeakPolarHBondContact CB-O 3.45Å; S171-C206 PolarHBondContact OG-O 3.45Å
172F97.5Very high94.3Very high86 Ų8652.1 Ų52.138%0.37727%0.266SS..EExtended strand (participates in β ladder)trans-121.1131.7165-71.4-84.2000109I158 R159 I169 L174I158-F172 WeakPolarHBondContact O-CA 3.33Å; R159-F172 HydrophobicContact CB-CD1 4.04Å; R159-F172 HydrophobicContact CB-CE1 3.81Å; R159-F172 HydrophobicContact CG-CD1 4.36Å; R159-F172 HydrophobicContact CG-CE1 3.87Å; R159-F172 HydrophobicContact CG-CZ 4.39Å; I169-F172 HydrophobicContact CD1-CE2 4.2Å; I169-F172 HydrophobicContact CD1-CZ 3.85Å; I169-F172 HydrophobicContact CG2-CD2 4.11Å; I169-F172 HydrophobicContact CG2-CE2 3.7Å; I169-F172 HydrophobicContact CG2-CZ 4Å; F172-L174 HydrophobicContact CB-CD1 4.39Å; F172-L174 HydrophobicContact CB-CD2 4.06Å; F172-L174 HydrophobicContact CB-CG 4Å
173C97.5Very high94.3Very high0 Ų047.3 Ų47.30%025%0.249CC..EExtended strand (participates in β ladder)trans-95.2104.1173.2-60.60000108.1I158 W204I158-C173 HydrophobicContact CB-CB 3.91Å; I158-C173 HydrophobicContact CD1-CB 4.27Å; I158-C173 HydrophobicContact CG2-CB 4.16Å; I158-C173 PolarHBondContact O-N 3.4Å; C173-W204 HydrophobicContact CB-CB 4.26Å; C173-W204 HydrophobicContact CB-CD2 3.49Å; C173-W204 VanDerWaalsContact CB-CD2 3.49Å; C173-W204 HydrophobicContact CB-CE3 3.46Å; C173-W204 VanDerWaalsContact CB-CE3 3.46Å; C173-W204 HydrophobicContact CB-CG 3.83Å; C173-W204 HydrophobicContact CB-CH2 4.49Å; C173-W204 HydrophobicContact CB-CZ3 3.97Å; C173-W204 VanDerWaalsContact SG-CB 3.59Å
174L95.6Very high94.3Very high110 Ų11047.3 Ų47.358%0.57625%0.251SS*.  trans-114.9135-171.9-57.3178000110.5K157 F172 W204K157-L174 HydrophobicContact CG-CD2 4.15Å; F172-L174 HydrophobicContact CB-CD1 4.39Å; F172-L174 HydrophobicContact CB-CD2 4.06Å; F172-L174 HydrophobicContact CB-CG 4Å; L174-W204 WeakPolarHBondContact O-CH2 3.47Å; L174-W204 WeakPolarHBondContact O-CZ3 3.5Å
175G91.4Very high94.4Very high57 Ų5743.9 Ų43.959%0.58823%0.225SC*.  trans157-22.1175.900000115
176H93.5Very high94.5Very high10 Ų1040.5 Ų40.55%0.04621%0.209CC..  trans-57.5142.2171.8-82.7-71000111.3E156 V180 S194 D198 C200E156-H176 HydrophobicContact CB-CB 4.33Å; E156-H176 WeakPolarHBondContact CB-O 3.39Å; H176-V180 HydrophobicContact CB-CG2 4.09Å; H176-V180 VanDerWaalsContact CD2-CG2 3.48Å; H176-V180 WeakPolarHBondContact CD2-CG2 3.48Å; H176-S194 PolarHBondContact NE2-OG 3.03Å; H176-D198 WeakPolarHBondContact CA-OD2 3.33Å; H176-D198 WeakPolarHBondContact CB-OD2 3.47Å; H176-D198 IonicContact CE1-OD1 3.88Å; H176-D198 IonicContact CE1-OD2 3.62Å; H176-D198 IonicContact CG-OD2 3.98Å; H176-D198 VanDerWaalsContact ND1-CG 3.35Å; H176-D198 IonicContact ND1-OD1 3.48Å; H176-D198 PolarHBondContact ND1-OD1 2.8Å; H176-D198 VanDerWaalsContact ND1-OD1 3.12Å; H176-D198 IonicContact ND1-OD2 3.73Å; H176-D198 PolarHBondContact ND1-OD2 2.87Å; H176-C200 PolarHBondContact CE1-O 3.3Å
177K90.3Very high94.4Very high155 Ų15541.6 Ų41.667%0.67422%0.217SC*.SBendtrans-103.1-2.8-178.2-62176.8-176.9168.70113.1D198K177-D198 HydrophobicContact CB-CB 4.12Å; K177-D198 PolarHBondContact N-OD2 3.13Å
178S89.9Confident94.3Very high26 Ų2641 Ų4118%0.18223%0.225CC..SBendtrans-147.3176.5175.8-167.70000109.2E156 V180 G197E156-S178 WeakPolarHBondContact CG-O 3.29Å; S178-V180 PolarHBondContact O-N 3.5Å; S178-G197 VanDerWaalsContact CB-C 3.45Å
179F91.6Very high94Very high2 Ų241.3 Ų41.31%0.00923%0.227CC..  trans-53.9141.3-179.463.4-91.5000111.5G196 G197 V240 L361 F364 F365F179-G196 CarbonylContact O-C 3.6Å; F179-G196 WeakPolarHBondContact O-CA 3.48Å; F179-G197 PolarHBondContact O-N 3.07Å; F179-V240 HydrophobicContact CE2-CG1 4.24Å; F179-V240 HydrophobicContact CZ-CG1 4.1Å; F179-L361 HydrophobicContact CE2-CD2 4.02Å; F179-F364 HydrophobicContact CB-CB 3.94Å; F179-F364 HydrophobicContact CB-CG 4.42Å; F179-F364 HydrophobicContact CD1-CB 3.58Å; F179-F364 HydrophobicContact CD2-CB 3.72Å; F179-F364 HydrophobicContact CD2-CD2 4.05Å; F179-F364 HydrophobicContact CD2-CG 4.18Å; F179-F364 HydrophobicContact CE1-CB 3.96Å; F179-F364 HydrophobicContact CE2-CB 4.11Å; F179-F364 HydrophobicContact CE2-CD2 4.4Å; F179-F364 HydrophobicContact CG-CB 3.45Å; F179-F364 VanDerWaalsContact CG-CB 3.45Å; F179-F364 HydrophobicContact CG-CG 4.21Å; F179-F364 HydrophobicContact CZ-CB 4.21Å; F179-F365 AromaticContact CE1-CD1 3.85Å; F179-F365 HydrophobicContact CE1-CD1 3.85Å; F179-F365 HydrophobicContact CE1-CD2 4.08Å; F179-F365 AromaticContact CE1-CE1 3.91Å; F179-F365 HydrophobicContact CE1-CE1 3.91Å; F179-F365 HydrophobicContact CE1-CE2 4.16Å; F179-F365 AromaticContact CE1-CG 3.95Å; F179-F365 HydrophobicContact CE1-CG 3.95Å; F179-F365 HydrophobicContact CE1-CZ 4.08Å; F179-F365 HydrophobicContact CZ-CD1 4.39Å; F179-F365 HydrophobicContact CZ-CD2 4.16Å; F179-F365 HydrophobicContact CZ-CE1 4.06Å; F179-F365 AromaticContact CZ-CE2 3.82Å; F179-F365 HydrophobicContact CZ-CE2 3.82Å; F179-F365 HydrophobicContact CZ-CG 4.45Å; F179-F365 AromaticContact CZ-CZ 3.78Å; F179-F365 HydrophobicContact CZ-CZ 3.78Å
180V94.6Very high93.7Very high0 Ų043.2 Ų43.20%023%0.23CC..EExtended strand (participates in β ladder)trans-81.6130.4170.9-178.10000107.6S138 C152 I158 H176 S178 L183 T195S138-V180 WeakPolarHBondContact CB-O 3.45Å; S138-V180 PolarHBondContact OG-O 2.83Å; C152-V180 HydrophobicContact CB-CB 3.78Å; C152-V180 HydrophobicContact CB-CG1 3.87Å; C152-V180 HydrophobicContact CB-CG2 4.44Å; I158-V180 HydrophobicContact CD1-CG1 4.23Å; I158-V180 HydrophobicContact CD1-CG2 4.1Å; I158-V180 HydrophobicContact CG1-CB 4.46Å; I158-V180 HydrophobicContact CG1-CG1 4.24Å; I158-V180 HydrophobicContact CG1-CG2 3.85Å; H176-V180 HydrophobicContact CB-CG2 4.09Å; H176-V180 VanDerWaalsContact CD2-CG2 3.48Å; H176-V180 WeakPolarHBondContact CD2-CG2 3.48Å; S178-V180 PolarHBondContact O-N 3.5Å; V180-L183 HydrophobicContact CG1-CD2 3.88Å; V180-L183 HydrophobicContact CG1-CG 4.43Å; V180-T195 CarbonylContact C-O 3.58Å; V180-T195 WeakPolarHBondContact CA-O 3.36Å; V180-T195 WeakPolarHBondContact CG1-O 3.37Å
181S94Very high93.6Very high0 Ų040.9 Ų40.90%022%0.218CC..EExtended strand (participates in β ladder)trans-99.5-34.7-175.865.80000112.7T195 V241 R357S181-T195 PolarHBondContact N-O 3.4Å; S181-T195 PolarHBondContact OG-O 2.8Å; S181-T195 PolarHBondContact OG-OG1 3.24Å; S181-V241 VanDerWaalsContact CB-O 3.27Å; S181-V241 WeakPolarHBondContact CB-O 3.1Å; S181-V241 PolarHBondContact OG-O 2.93Å; S181-R357 PolarHBondContact O-NH2 2.97Å
182Q96.1Very high93.6Very high3 Ų340.3 Ų40.31%0.01421%0.214CC..EExtended strand (participates in β ladder)trans-143.9151.9-175.8-66.1-73.9-77.100110.9H139 S194 T195 V241 L244H139-Q182 PolarHBondContact CD2-NE2 2.8Å; H139-Q182 PolarHBondContact NE2-NE2 2.86Å; H139-Q182 VanDerWaalsContact NE2-NE2 3.12Å; Q182-S194 WeakPolarHBondContact O-CA 3.38Å; Q182-T195 WeakPolarHBondContact CB-OG1 3.47Å; Q182-T195 PolarHBondContact N-O 2.85Å; Q182-T195 PolarHBondContact O-N 2.86Å; Q182-T195 VanDerWaalsContact O-N 3.13Å; Q182-V241 HydrophobicContact CG-CG1 4.32Å; Q182-L244 HydrophobicContact CB-CB 3.8Å; Q182-L244 HydrophobicContact CG-CB 4.11Å; Q182-L244 VanDerWaalsContact OE1-N 3.13Å
183L97.7Very high93.6Very high5 Ų536.2 Ų36.23%0.02620%0.196CC..EExtended strand (participates in β ladder)trans-134.6142.5175-66.3179.6000108.3H139 A141 A150 C152 I158 V180 L192 I193H139-L183 HydrophobicContact CB-CG 4.48Å; H139-L183 PolarHBondContact ND1-N 2.78Å; H139-L183 PolarHBondContact ND1-O 2.78Å; A141-L183 HydrophobicContact CB-CB 3.96Å; A150-L183 HydrophobicContact CB-CD1 3.99Å; C152-L183 HydrophobicContact CB-CD1 3.85Å; C152-L183 HydrophobicContact CB-CD2 4.44Å; C152-L183 HydrophobicContact CB-CG 4.25Å; C152-L183 VanDerWaalsContact SG-CD1 3.57Å; I158-L183 HydrophobicContact CD1-CD2 3.92Å; I158-L183 HydrophobicContact CG1-CD2 4.16Å; I158-L183 HydrophobicContact CG2-CD1 4.39Å; I158-L183 HydrophobicContact CG2-CD2 4.14Å; V180-L183 HydrophobicContact CG1-CD2 3.88Å; V180-L183 HydrophobicContact CG1-CG 4.43Å; L183-L192 HydrophobicContact CB-CD1 4.3Å; L183-L192 HydrophobicContact CD2-CD2 4.03Å; L183-L192 HydrophobicContact CD2-CG 4.4Å; L183-I193 WeakPolarHBondContact CA-O 3.42Å
184G96.5Very high93.5Very high9 Ų936.2 Ų36.29%0.09320%0.196CC..EExtended strand (participates in β ladder)trans-150.8141.4171.100000110.8L192 I193G184-L192 WeakPolarHBondContact O-CD1 3.49Å; G184-I193 PolarHBondContact N-O 3.38Å; G184-I193 VanDerWaalsContact O-CG2 3.23Å; G184-I193 WeakPolarHBondContact O-CG2 3.18Å; G184-I193 PolarHBondContact O-N 2.95Å
185F96.2Very high93.5Very high18 Ų1831 Ų318%0.07917%0.169CC..EExtended strand (participates in β ladder)trans-81.8140.6170-79.9-88.4000109.7A141 I142 S143 A150 P187 L192 C206 T246A141-F185 HydrophobicContact CB-CD2 3.79Å; A141-F185 HydrophobicContact CB-CE2 3.92Å; I142-F185 VanDerWaalsContact C-CE2 3.46Å; I142-F185 WeakPolarHBondContact O-CD2 3.36Å; S143-F185 VanDerWaalsContact N-CE2 3.3Å; A150-F185 HydrophobicContact CB-CE2 3.91Å; A150-F185 HydrophobicContact CB-CZ 4.02Å; F185-P187 WeakPolarHBondContact O-CD 3.29Å; F185-L192 HydrophobicContact CD1-CD1 4.45Å; F185-L192 HydrophobicContact CD2-CD1 4.1Å; F185-L192 HydrophobicContact CE1-CD1 4.37Å; F185-L192 HydrophobicContact CE2-CD1 4Å; F185-L192 HydrophobicContact CG-CD1 4.33Å; F185-L192 HydrophobicContact CZ-CD1 4.14Å; F185-C206 WeakPolarHBondContact CE1-SG 3.38Å; F185-T246 WeakPolarHBondContact O-CB 3.44Å; F185-T246 PolarHBondContact O-OG1 2.81Å
186I93.7Very high93.4Very high4 Ų428.3 Ų28.32%0.02114%0.142CC..PPolyproline II helixtrans-78.3118.8167.5-59174.3000106.4T189 Y191 I203 I266 I268I186-T189 WeakPolarHBondContact CB-OG1 3.36Å; I186-T189 HydrophobicContact CG2-CG2 4.03Å; I186-T189 PolarHBondContact O-N 3.3Å; I186-T189 PolarHBondContact O-OG1 2.76Å; I186-Y191 PolarHBondContact N-O 2.78Å; I186-I203 HydrophobicContact CD1-CD1 4.47Å; I186-I203 HydrophobicContact CD1-CG1 4.48Å; I186-I203 HydrophobicContact CD1-CG2 4.02Å; I186-I266 HydrophobicContact CD1-CD1 3.52Å; I186-I266 HydrophobicContact CD1-CG2 4.33Å; I186-I266 HydrophobicContact CG1-CD1 4.14Å; I186-I268 HydrophobicContact CG2-CD1 4.31Å
187P89.8Confident93.1Very high35 Ų3528.4 Ų28.423%0.22715%0.145CC..THydrogen-bonded Turntrans-52.4150.6179.9-26.335.7000112.9F185 T189 K248F185-P187 WeakPolarHBondContact O-CD 3.29Å; P187-T189 PolarHBondContact O-N 3.03Å; P187-K248 WeakPolarHBondContact CD-O 3.47Å
188D85.9Confident92.9Very high158 Ų15822.3 Ų22.385%0.84512%0.12SC*.THydrogen-bonded Turntrans57.412.7-178.7-56.4-48000115.3
189T89.5Confident92.9Very high44 Ų4423.8 Ų23.827%0.2712%0.124SC..SBendtrans-130.8169.917777.70000111.5I186 P187 Y191 I268I186-T189 WeakPolarHBondContact CB-OG1 3.36Å; I186-T189 HydrophobicContact CG2-CG2 4.03Å; I186-T189 PolarHBondContact O-N 3.3Å; I186-T189 PolarHBondContact O-OG1 2.76Å; P187-T189 PolarHBondContact O-N 3.03Å; T189-Y191 VanDerWaalsContact C-N 3.32Å; T189-Y191 HydrophobicContact CG2-CD2 4.34Å; T189-Y191 WeakPolarHBondContact OG1-CB 3.49Å; T189-Y191 PolarHBondContact OG1-N 2.8Å; T189-I268 HydrophobicContact CG2-CD1 3.82Å
190R91Very high92.9Very high114 Ų11424 Ų2443%0.4313%0.125SC..SBendtrans-9827165.9-65.8-157.1-72.9-106.210112.6Y148 C206 E207Y148-R190 HydrophobicContact CE2-CG 4.45Å; R190-C206 VanDerWaalsContact O-CB 3.28Å; R190-C206 WeakPolarHBondContact O-CB 3.29Å; R190-C206 PolarHBondContact O-N 2.57Å; R190-C206 VanDerWaalsContact O-N 3.15Å; R190-C206 PolarHBondContact O-SG 2.93Å; R190-E207 IonicContact CZ-OE1 3.05Å; R190-E207 IonicContact CZ-OE2 3.34Å; R190-E207 IonicContact NE-OE1 3.04Å; R190-E207 PolarHBondContact NE-OE1 3.02Å; R190-E207 IonicContact NE-OE2 3.17Å; R190-E207 PolarHBondContact NE-OE2 2.96Å; R190-E207 IonicContact NH1-OE1 3.87Å; R190-E207 IonicContact NH2-OE1 2.96Å; R190-E207 PolarHBondContact NH2-OE1 2.96Å; R190-E207 IonicContact NH2-OE2 2.75Å; R190-E207 PolarHBondContact NH2-OE2 3.45Å
191Y95.6Very high92.9Very high10 Ų1024 Ų244%0.03913%0.125CC..EExtended strand (participates in β ladder)trans-99.7137.4-178.7-57.1-24.7000112.1I186 T189 I203 W204 N205 L212 I268 E272 V274I186-Y191 PolarHBondContact N-O 2.78Å; T189-Y191 VanDerWaalsContact C-N 3.32Å; T189-Y191 HydrophobicContact CG2-CD2 4.34Å; T189-Y191 WeakPolarHBondContact OG1-CB 3.49Å; T189-Y191 PolarHBondContact OG1-N 2.8Å; Y191-I203 HydrophobicContact CG-CG2 4.46Å; Y191-W204 VanDerWaalsContact CA-O 3.25Å; Y191-W204 WeakPolarHBondContact CA-O 3.4Å; Y191-N205 HydrophobicContact CD1-CB 4.46Å; Y191-N205 HydrophobicContact CE1-CB 4.38Å; Y191-L212 HydrophobicContact CD1-CD1 3.75Å; Y191-L212 HydrophobicContact CD2-CD1 4.29Å; Y191-L212 HydrophobicContact CE1-CD1 3.64Å; Y191-L212 HydrophobicContact CE2-CD1 4.17Å; Y191-L212 HydrophobicContact CG-CD1 4.1Å; Y191-I268 HydrophobicContact CD2-CD1 3.79Å; Y191-I268 HydrophobicContact CE2-CD1 4.03Å; Y191-I268 HydrophobicContact CE2-CG2 3.98Å; Y191-E272 VanDerWaalsContact OH-CB 3.24Å; Y191-E272 WeakPolarHBondContact OH-CB 3.35Å; Y191-E272 VanDerWaalsContact OH-CG 3.25Å; Y191-E272 WeakPolarHBondContact OH-CG 3.15Å; Y191-E272 PolarHBondContact OH-OE2 2.87Å; Y191-V274 HydrophobicContact CD2-CG2 4.19Å; Y191-V274 HydrophobicContact CE2-CG2 3.96Å
192L97.3Very high93Very high0 Ų024.2 Ų24.20%013%0.127CC..EExtended strand (participates in β ladder)trans-106.6134.1175.8-177.375.3000108.5A150 I158 I160 L183 G184 F185 I203 W204 C206A150-L192 HydrophobicContact CB-CD1 3.71Å; A150-L192 HydrophobicContact CB-CD2 3.83Å; A150-L192 HydrophobicContact CB-CG 4.46Å; I158-L192 HydrophobicContact CG2-CD2 3.67Å; I160-L192 HydrophobicContact CD1-CD2 3.67Å; L183-L192 HydrophobicContact CB-CD1 4.3Å; L183-L192 HydrophobicContact CD2-CD2 4.03Å; L183-L192 HydrophobicContact CD2-CG 4.4Å; G184-L192 WeakPolarHBondContact O-CD1 3.49Å; F185-L192 HydrophobicContact CD1-CD1 4.45Å; F185-L192 HydrophobicContact CD2-CD1 4.1Å; F185-L192 HydrophobicContact CE1-CD1 4.37Å; F185-L192 HydrophobicContact CE2-CD1 4Å; F185-L192 HydrophobicContact CG-CD1 4.33Å; F185-L192 HydrophobicContact CZ-CD1 4.14Å; L192-I203 CarbonylContact O-C 3.6Å; L192-I203 VanDerWaalsContact O-CA 3.31Å; L192-I203 WeakPolarHBondContact O-CA 3.43Å; L192-W204 HydrophobicContact CB-CB 4.46Å; L192-W204 PolarHBondContact N-O 3.22Å; L192-W204 PolarHBondContact O-N 2.89Å; L192-C206 VanDerWaalsContact CB-SG 3.54Å
193I97Very high93.1Very high0 Ų024 Ų240%013%0.126CC..EExtended strand (participates in β ladder)trans-98137.5161.9-172.5162.4000110.3L183 G184 M201 S202 I203 L244 T246 V251 I266 W276L183-I193 WeakPolarHBondContact CA-O 3.42Å; G184-I193 PolarHBondContact N-O 3.38Å; G184-I193 VanDerWaalsContact O-CG2 3.23Å; G184-I193 WeakPolarHBondContact O-CG2 3.18Å; G184-I193 PolarHBondContact O-N 2.95Å; I193-M201 HydrophobicContact CD1-CE 3.74Å; I193-S202 CarbonylContact C-O 3.58Å; I193-S202 WeakPolarHBondContact CA-O 3.32Å; I193-I203 HydrophobicContact CG1-CG1 4.49Å; I193-L244 HydrophobicContact CD1-CD1 4.18Å; I193-L244 HydrophobicContact CG1-CD1 4.18Å; I193-L244 HydrophobicContact CG2-CD1 4.05Å; I193-L244 HydrophobicContact CG2-CD2 3.78Å; I193-T246 HydrophobicContact CG2-CG2 3.9Å; I193-V251 HydrophobicContact CD1-CB 4.27Å; I193-V251 HydrophobicContact CD1-CG1 3.92Å; I193-V251 HydrophobicContact CD1-CG2 3.48Å; I193-V251 VanDerWaalsContact CD1-CG2 3.48Å; I193-I266 HydrophobicContact CD1-CD1 4.26Å; I193-W276 HydrophobicContact CD1-CH2 4.17Å; I193-W276 HydrophobicContact CD1-CZ3 4.35Å
194S97.1Very high93.1Very high0 Ų024 Ų240%013%0.125CC..EExtended strand (participates in β ladder)trans-128152.7171.965.80000111.4H176 Q182 M201 S202 W204H176-S194 PolarHBondContact NE2-OG 3.03Å; Q182-S194 WeakPolarHBondContact O-CA 3.38Å; S194-M201 CarbonylContact O-C 3.55Å; S194-M201 VanDerWaalsContact O-CA 3.29Å; S194-M201 WeakPolarHBondContact O-CA 3.37Å; S194-S202 PolarHBondContact N-O 2.89Å; S194-S202 PolarHBondContact O-N 3.42Å; S194-W204 PolarHBondContact OG-NE1 3.05Å
195T94.8Very high93Very high0 Ų024.7 Ų24.70%013%0.127CC..EExtended strand (participates in β ladder)trans-137.9156.7173.667.70000109.9V180 S181 Q182 C200 M201 V241 L244V180-T195 CarbonylContact C-O 3.58Å; V180-T195 WeakPolarHBondContact CA-O 3.36Å; V180-T195 WeakPolarHBondContact CG1-O 3.37Å; S181-T195 PolarHBondContact N-O 3.4Å; S181-T195 PolarHBondContact OG-O 2.8Å; S181-T195 PolarHBondContact OG-OG1 3.24Å; Q182-T195 WeakPolarHBondContact CB-OG1 3.47Å; Q182-T195 PolarHBondContact N-O 2.85Å; Q182-T195 PolarHBondContact O-N 2.86Å; Q182-T195 VanDerWaalsContact O-N 3.13Å; T195-C200 WeakPolarHBondContact CA-O 3.42Å; T195-M201 HydrophobicContact CG2-CB 4.25Å; T195-M201 HydrophobicContact CG2-CE 4.16Å; T195-M201 HydrophobicContact CG2-CG 3.77Å; T195-V241 HydrophobicContact CG2-CB 4.24Å; T195-V241 HydrophobicContact CG2-CG1 4.19Å; T195-V241 HydrophobicContact CG2-CG2 4.14Å; T195-V241 WeakPolarHBondContact OG1-CB 3.27Å; T195-V241 WeakPolarHBondContact OG1-CG1 3.44Å; T195-L244 HydrophobicContact CG2-CD1 3.51Å
196G89.3Confident93Very high2 Ų223.9 Ų23.92%0.02112%0.124CC..EExtended strand (participates in β ladder)trans-154.1-172.1-176.900000115.9F179 D198 C200F179-G196 CarbonylContact O-C 3.6Å; F179-G196 WeakPolarHBondContact O-CA 3.48Å; G196-D198 PolarHBondContact O-N 3.38Å; G196-C200 PolarHBondContact N-O 2.88Å
197G87.1Confident93Very high11 Ų1126.8 Ų26.811%0.11314%0.137CC..THydrogen-bonded Turntrans-76.17.5174.400000114.3S178 F179S178-G197 VanDerWaalsContact CB-C 3.45Å; F179-G197 PolarHBondContact O-N 3.07Å
198D86.9Confident93.3Very high28 Ų2827.9 Ų27.915%0.1515%0.146CC..THydrogen-bonded Turntrans-105.113.1176.660.4-2000112.6H176 K177 G196 C200H176-D198 WeakPolarHBondContact CA-OD2 3.33Å; H176-D198 WeakPolarHBondContact CB-OD2 3.47Å; H176-D198 IonicContact CE1-OD1 3.88Å; H176-D198 IonicContact CE1-OD2 3.62Å; H176-D198 IonicContact CG-OD2 3.98Å; H176-D198 VanDerWaalsContact ND1-CG 3.35Å; H176-D198 IonicContact ND1-OD1 3.48Å; H176-D198 PolarHBondContact ND1-OD1 2.8Å; H176-D198 VanDerWaalsContact ND1-OD1 3.12Å; H176-D198 IonicContact ND1-OD2 3.73Å; H176-D198 PolarHBondContact ND1-OD2 2.87Å; K177-D198 HydrophobicContact CB-CB 4.12Å; K177-D198 PolarHBondContact N-OD2 3.13Å; G196-D198 PolarHBondContact O-N 3.38Å; D198-C200 PolarHBondContact O-N 2.63Å; D198-C200 WeakPolarHBondContact OD1-CB 3.23Å; D198-C200 PolarHBondContact OD1-N 2.84Å
199E88.9Confident93.8Very high56 Ų5620.8 Ų20.826%0.26211%0.11SC..SBendtrans60.913.1179-52.2179.2172.400113.4V217 S237 A239E199-V217 PolarHBondContact O-N 2.9Å; E199-S237 VanDerWaalsContact CG-OG 3.23Å; E199-S237 WeakPolarHBondContact CG-OG 3.49Å; E199-S237 WeakPolarHBondContact OE1-CB 3.25Å; E199-S237 PolarHBondContact OE1-OG 3.23Å; E199-A239 HydrophobicContact CB-CB 4.33Å; E199-A239 HydrophobicContact CG-CB 4.07Å
200C92Very high94.1Very high6 Ų624.6 Ų24.64%0.04112%0.124CC..EExtended strand (participates in β ladder)trans-101.9134-178.2-166.20000110.7H176 T195 G196 D198 S202 Y215 Y216H176-C200 PolarHBondContact CE1-O 3.3Å; T195-C200 WeakPolarHBondContact CA-O 3.42Å; G196-C200 PolarHBondContact N-O 2.88Å; D198-C200 PolarHBondContact O-N 2.63Å; D198-C200 WeakPolarHBondContact OD1-CB 3.23Å; D198-C200 PolarHBondContact OD1-N 2.84Å; C200-S202 PolarHBondContact SG-OG 2.96Å; C200-Y215 CarbonylContact C-O 3.53Å; C200-Y215 WeakPolarHBondContact CA-O 3.25Å; C200-Y216 HydrophobicContact CB-CD1 4.14Å; C200-Y216 HydrophobicContact CB-CE1 4.01Å
201M94.7Very high94.4Very high1 Ų121.8 Ų21.81%0.00512%0.122CC..EExtended strand (participates in β ladder)trans-104.8127.1163.7-53.8-179.256.400107.5I193 S194 T195 S214 Y215 V217 V251 M262 W276I193-M201 HydrophobicContact CD1-CE 3.74Å; S194-M201 CarbonylContact O-C 3.55Å; S194-M201 VanDerWaalsContact O-CA 3.29Å; S194-M201 WeakPolarHBondContact O-CA 3.37Å; T195-M201 HydrophobicContact CG2-CB 4.25Å; T195-M201 HydrophobicContact CG2-CE 4.16Å; T195-M201 HydrophobicContact CG2-CG 3.77Å; M201-S214 CarbonylContact O-C 3.57Å; M201-S214 WeakPolarHBondContact O-CA 3.33Å; M201-Y215 PolarHBondContact N-O 3.13Å; M201-Y215 PolarHBondContact O-N 2.94Å; M201-V217 HydrophobicContact CG-CG2 3.93Å; M201-V217 HydrophobicContact SD-CG2 3.7Å; M201-V251 HydrophobicContact CE-CG1 3.79Å; M201-M262 HydrophobicContact CE-CE 4.35Å; M201-M262 HydrophobicContact SD-CE 3.51Å; M201-M262 VanDerWaalsContact SD-CE 3.51Å; M201-W276 HydrophobicContact CB-CH2 3.77Å; M201-W276 HydrophobicContact CB-CZ3 4.27Å; M201-W276 HydrophobicContact CE-CZ3 4.34Å
202S96Very high94.4Very high4 Ų424.5 Ų24.53%0.02814%0.136CC..EExtended strand (participates in β ladder)trans-127.8142.9-178.9-68.90000111.3I193 S194 C200 W204 S213 S214I193-S202 CarbonylContact C-O 3.58Å; I193-S202 WeakPolarHBondContact CA-O 3.32Å; S194-S202 PolarHBondContact N-O 2.89Å; S194-S202 PolarHBondContact O-N 3.42Å; C200-S202 PolarHBondContact SG-OG 2.96Å; S202-W204 VanDerWaalsContact CB-CE2 3.47Å; S202-W204 VanDerWaalsContact CB-CZ2 3.48Å; S202-W204 PolarHBondContact O-NE1 3.35Å; S202-S213 WeakPolarHBondContact CA-O 3.25Å; S202-S214 PolarHBondContact OG-OG 2.88Å
203I97.3Very high94.3Very high0 Ų025.7 Ų25.70%015%0.145CC..EExtended strand (participates in β ladder)trans-109.4130.9174.9-60.3165.9000108.1I186 Y191 L192 I193 L212 S213 I266 V274 W276I186-I203 HydrophobicContact CD1-CD1 4.47Å; I186-I203 HydrophobicContact CD1-CG1 4.48Å; I186-I203 HydrophobicContact CD1-CG2 4.02Å; Y191-I203 HydrophobicContact CG-CG2 4.46Å; L192-I203 CarbonylContact O-C 3.6Å; L192-I203 VanDerWaalsContact O-CA 3.31Å; L192-I203 WeakPolarHBondContact O-CA 3.43Å; I193-I203 HydrophobicContact CG1-CG1 4.49Å; I203-L212 HydrophobicContact CG2-CD1 4.44Å; I203-L212 PolarHBondContact O-N 2.64Å; I203-S213 PolarHBondContact N-O 2.91Å; I203-S213 PolarHBondContact O-N 3.19Å; I203-I266 HydrophobicContact CD1-CB 4.46Å; I203-I266 HydrophobicContact CD1-CD1 3.6Å; I203-I266 HydrophobicContact CD1-CG1 3.94Å; I203-I266 HydrophobicContact CD1-CG2 3.67Å; I203-I266 HydrophobicContact CG1-CD1 4.28Å; I203-V274 HydrophobicContact CB-CG1 4.21Å; I203-V274 HydrophobicContact CD1-CG1 3.36Å; I203-V274 HydrophobicContact CG1-CG1 4.38Å; I203-V274 HydrophobicContact CG2-CG1 4.05Å; I203-V274 HydrophobicContact CG2-CG2 4.44Å; I203-W276 HydrophobicContact CD1-CH2 3.71Å; I203-W276 HydrophobicContact CD1-CZ2 3.66Å; I203-W276 HydrophobicContact CD1-CZ3 4.19Å; I203-W276 HydrophobicContact CG1-CH2 3.8Å; I203-W276 HydrophobicContact CG1-CZ2 3.82Å
204W97.5Very high94.2Very high3 Ų328.1 Ų28.11%0.01116%0.161CC..EExtended strand (participates in β ladder)trans-125.2142.4-171.9-49.186.9000111.2C173 L174 Y191 L192 S194 S202 C206 H210 C211C173-W204 HydrophobicContact CB-CB 4.26Å; C173-W204 HydrophobicContact CB-CD2 3.49Å; C173-W204 VanDerWaalsContact CB-CD2 3.49Å; C173-W204 HydrophobicContact CB-CE3 3.46Å; C173-W204 VanDerWaalsContact CB-CE3 3.46Å; C173-W204 HydrophobicContact CB-CG 3.83Å; C173-W204 HydrophobicContact CB-CH2 4.49Å; C173-W204 HydrophobicContact CB-CZ3 3.97Å; C173-W204 VanDerWaalsContact SG-CB 3.59Å; L174-W204 WeakPolarHBondContact O-CH2 3.47Å; L174-W204 WeakPolarHBondContact O-CZ3 3.5Å; Y191-W204 VanDerWaalsContact CA-O 3.25Å; Y191-W204 WeakPolarHBondContact CA-O 3.4Å; L192-W204 HydrophobicContact CB-CB 4.46Å; L192-W204 PolarHBondContact N-O 3.22Å; L192-W204 PolarHBondContact O-N 2.89Å; S194-W204 PolarHBondContact OG-NE1 3.05Å; S202-W204 VanDerWaalsContact CB-CE2 3.47Å; S202-W204 VanDerWaalsContact CB-CZ2 3.48Å; S202-W204 PolarHBondContact O-NE1 3.35Å; W204-C206 PolarHBondContact O-N 2.99Å; W204-H210 VanDerWaalsContact CA-O 3.31Å; W204-H210 WeakPolarHBondContact CA-O 3.37Å; W204-C211 HydrophobicContact CD2-CB 4.37Å; W204-C211 VanDerWaalsContact CE3-CA 3.43Å; W204-C211 HydrophobicContact CE3-CB 3.63Å; W204-C211 HydrophobicContact CH2-CB 3.95Å; W204-C211 HydrophobicContact CZ3-CB 3.4Å; W204-C211 VanDerWaalsContact CZ3-CB 3.4Å
205N96Very high94Very high25 Ų2529.2 Ų29.213%0.13417%0.166CC..EExtended strand (participates in β ladder)trans-78.7116162.3178.3-66.1000108.8Y191 E207 S208 G209 H210 L212Y191-N205 HydrophobicContact CD1-CB 4.46Å; Y191-N205 HydrophobicContact CE1-CB 4.38Å; N205-E207 VanDerWaalsContact C-N 3.34Å; N205-E207 PolarHBondContact O-N 2.7Å; N205-E207 PolarHBondContact OD1-N 3.47Å; N205-E207 VanDerWaalsContact OD1-N 3.13Å; N205-S208 PolarHBondContact OD1-N 3.08Å; N205-S208 PolarHBondContact OD1-OG 3.14Å; N205-G209 VanDerWaalsContact O-CA 3.3Å; N205-G209 WeakPolarHBondContact O-CA 3.33Å; N205-G209 PolarHBondContact O-N 3.23Å; N205-H210 PolarHBondContact N-O 3.3Å; N205-L212 HydrophobicContact CB-CD1 4.12Å; N205-L212 HydrophobicContact CB-CD2 4.07Å; N205-L212 HydrophobicContact CB-CG 4.17Å
206C94.9Very high93.8Very high0 Ų035.5 Ų35.50%019%0.191CC..THydrogen-bonded Turntrans-67.1-31.7-173.4-68.10000113.9I160 S171 F185 R190 L192 W204I160-C206 HydrophobicContact CG2-CB 4.08Å; S171-C206 WeakPolarHBondContact CB-O 3.45Å; S171-C206 PolarHBondContact OG-O 3.45Å; F185-C206 WeakPolarHBondContact CE1-SG 3.38Å; R190-C206 VanDerWaalsContact O-CB 3.28Å; R190-C206 WeakPolarHBondContact O-CB 3.29Å; R190-C206 PolarHBondContact O-N 2.57Å; R190-C206 VanDerWaalsContact O-N 3.15Å; R190-C206 PolarHBondContact O-SG 2.93Å; L192-C206 VanDerWaalsContact CB-SG 3.54Å; W204-C206 PolarHBondContact O-N 2.99Å
207E95.3Very high93.7Very high66 Ų6635.4 Ų35.431%0.30819%0.19SC..THydrogen-bonded Turntrans-73.6-39.4-176-72-176.1141.400112.2Y148 Q170 R190 N205Y148-E207 WeakPolarHBondContact OH-CG 3.16Å; Y148-E207 PolarHBondContact OH-OE1 2.78Å; Y148-E207 VanDerWaalsContact OH-OE1 3.13Å; Q170-E207 PolarHBondContact NE2-O 3.34Å; R190-E207 IonicContact CZ-OE1 3.05Å; R190-E207 IonicContact CZ-OE2 3.34Å; R190-E207 IonicContact NE-OE1 3.04Å; R190-E207 PolarHBondContact NE-OE1 3.02Å; R190-E207 IonicContact NE-OE2 3.17Å; R190-E207 PolarHBondContact NE-OE2 2.96Å; R190-E207 IonicContact NH1-OE1 3.87Å; R190-E207 IonicContact NH2-OE1 2.96Å; R190-E207 PolarHBondContact NH2-OE1 2.96Å; R190-E207 IonicContact NH2-OE2 2.75Å; R190-E207 PolarHBondContact NH2-OE2 3.45Å; N205-E207 VanDerWaalsContact C-N 3.34Å; N205-E207 PolarHBondContact O-N 2.7Å; N205-E207 PolarHBondContact OD1-N 3.47Å; N205-E207 VanDerWaalsContact OD1-N 3.13Å
208S95.7Very high93.1Very high58 Ų5836.6 Ų36.641%0.40620%0.196SC..THydrogen-bonded Turntrans-99.3-18.8-176.368.30000113.6N205 H210N205-S208 PolarHBondContact OD1-N 3.08Å; N205-S208 PolarHBondContact OD1-OG 3.14Å; S208-H210 WeakPolarHBondContact CB-ND1 3.28Å; S208-H210 PolarHBondContact O-N 2.83Å; S208-H210 PolarHBondContact OG-ND1 3.14Å
209G96Very high92.3Very high8 Ų841.1 Ų41.18%0.08221%0.214CC..  trans77.81.7-177.100000114.4N205N205-G209 VanDerWaalsContact O-CA 3.3Å; N205-G209 WeakPolarHBondContact O-CA 3.33Å; N205-G209 PolarHBondContact O-N 3.23Å
210H96.3Very high91.4Very high124 Ų12443.7 Ų43.757%0.57424%0.238SC*.  trans-71.7138.4-178.1-66.6102.4000112W204 N205 S208 L212W204-H210 VanDerWaalsContact CA-O 3.31Å; W204-H210 WeakPolarHBondContact CA-O 3.37Å; N205-H210 PolarHBondContact N-O 3.3Å; S208-H210 WeakPolarHBondContact CB-ND1 3.28Å; S208-H210 PolarHBondContact O-N 2.83Å; S208-H210 PolarHBondContact OG-ND1 3.14Å; H210-L212 PolarHBondContact O-N 2.83Å
211C96Very high90.6Very high56 Ų5647 Ų4738%0.37825%0.253SS..EExtended strand (participates in β ladder)trans-72.8116.3166.4-166.50000108.6W204 S214W204-C211 HydrophobicContact CD2-CB 4.37Å; W204-C211 VanDerWaalsContact CE3-CA 3.43Å; W204-C211 HydrophobicContact CE3-CB 3.63Å; W204-C211 HydrophobicContact CH2-CB 3.95Å; W204-C211 HydrophobicContact CZ3-CB 3.4Å; W204-C211 VanDerWaalsContact CZ3-CB 3.4Å; C211-S214 PolarHBondContact SG-OG 3.12Å
212L95.8Very high89.8Confident66 Ų6647.1 Ų47.135%0.34625%0.254SS..EExtended strand (participates in β ladder)trans-82.4-40.5177.5-60.1178.7000110.8Y191 I203 N205 H210 V274Y191-L212 HydrophobicContact CD1-CD1 3.75Å; Y191-L212 HydrophobicContact CD2-CD1 4.29Å; Y191-L212 HydrophobicContact CE1-CD1 3.64Å; Y191-L212 HydrophobicContact CE2-CD1 4.17Å; Y191-L212 HydrophobicContact CG-CD1 4.1Å; I203-L212 HydrophobicContact CG2-CD1 4.44Å; I203-L212 PolarHBondContact O-N 2.64Å; N205-L212 HydrophobicContact CB-CD1 4.12Å; N205-L212 HydrophobicContact CB-CD2 4.07Å; N205-L212 HydrophobicContact CB-CG 4.17Å; H210-L212 PolarHBondContact O-N 2.83Å; L212-V274 HydrophobicContact CB-CB 4.29Å; L212-V274 HydrophobicContact CB-CG2 4.13Å; L212-V274 HydrophobicContact CD1-CG2 3.74Å
213S95.6Very high88.5Confident26 Ų2649.5 Ų49.518%0.18227%0.269CS..EExtended strand (participates in β ladder)trans-159.1147.5-178.8-157.10000111.1S202 I203 W276S202-S213 WeakPolarHBondContact CA-O 3.25Å; I203-S213 PolarHBondContact N-O 2.91Å; I203-S213 PolarHBondContact O-N 3.19Å; S213-W276 VanDerWaalsContact OG-CD1 3.29Å; S213-W276 PolarHBondContact OG-NE1 3.42Å
214S94.7Very high86.6Confident50 Ų5055.3 Ų55.335%0.3531%0.31SS..EExtended strand (participates in β ladder)trans-128.9145175.9-62.10000110.3M201 S202 C211M201-S214 CarbonylContact O-C 3.57Å; M201-S214 WeakPolarHBondContact O-CA 3.33Å; S202-S214 PolarHBondContact OG-OG 2.88Å; C211-S214 PolarHBondContact SG-OG 3.12Å
215Y93.2Very high84.6Confident23 Ų2356.8 Ų56.89%0.0932%0.318CS..EExtended strand (participates in β ladder)trans-130.4126.3176.7-177.1-97.9000109.8C200 M201 V217 E221 F264 W276 K279C200-Y215 CarbonylContact C-O 3.53Å; C200-Y215 WeakPolarHBondContact CA-O 3.25Å; M201-Y215 PolarHBondContact N-O 3.13Å; M201-Y215 PolarHBondContact O-N 2.94Å; Y215-V217 HydrophobicContact CD1-CG2 3.87Å; Y215-V217 HydrophobicContact CE1-CB 4.49Å; Y215-V217 HydrophobicContact CE1-CG2 3.87Å; Y215-E221 PolarHBondContact OH-OE1 3.46Å; Y215-E221 PolarHBondContact OH-OE2 2.86Å; Y215-F264 HydrophobicContact CD1-CE2 4.19Å; Y215-F264 HydrophobicContact CD2-CE2 4.39Å; Y215-F264 HydrophobicContact CD2-CZ 4.3Å; Y215-F264 AromaticContact CE1-CE2 3.8Å; Y215-F264 HydrophobicContact CE1-CE2 3.8Å; Y215-F264 HydrophobicContact CE2-CE2 4.02Å; Y215-F264 HydrophobicContact CE2-CZ 4.11Å; Y215-F264 HydrophobicContact CG-CE2 4.46Å; Y215-F264 AromaticContact CZ-CE2 3.7Å; Y215-W276 VanDerWaalsContact CB-CE2 3.44Å; Y215-W276 HydrophobicContact CD2-CB 4.36Å; Y215-W276 HydrophobicContact CD2-CD2 4.37Å; Y215-W276 HydrophobicContact CD2-CG 4.18Å; Y215-W276 HydrophobicContact CG-CD2 4.15Å; Y215-W276 HydrophobicContact CG-CE3 4.26Å; Y215-W276 HydrophobicContact CG-CG 4.44Å; Y215-K279 VanDerWaalsContact CZ-NZ 3.29Å; Y215-K279 PolarHBondContact OH-NZ 2.81Å
216Y91.1Very high82.2Confident133 Ų13361.4 Ų61.452%0.52235%0.352SS..EExtended strand (participates in β ladder)trans-96.3115.2176.9-68.9-87.4000109C200 S218C200-Y216 HydrophobicContact CB-CD1 4.14Å; C200-Y216 HydrophobicContact CB-CE1 4.01Å; Y216-S218 PolarHBondContact O-N 3.29Å
217V86.7Confident80Confident0 Ų064.2 Ų64.20%037%0.369CS..  trans-7992.5176.5-173.90000107.7E199 M201 Y215 L222 A239 F255 M262E199-V217 PolarHBondContact O-N 2.9Å; M201-V217 HydrophobicContact CG-CG2 3.93Å; M201-V217 HydrophobicContact SD-CG2 3.7Å; Y215-V217 HydrophobicContact CD1-CG2 3.87Å; Y215-V217 HydrophobicContact CE1-CB 4.49Å; Y215-V217 HydrophobicContact CE1-CG2 3.87Å; V217-L222 HydrophobicContact CG1-CD1 4.32Å; V217-L222 HydrophobicContact CG1-CD2 4.06Å; V217-L222 HydrophobicContact CG1-CG 4.14Å; V217-A239 HydrophobicContact CB-CB 4.14Å; V217-A239 HydrophobicContact CG1-CB 3.97Å; V217-A239 WeakPolarHBondContact O-CB 3.38Å; V217-F255 HydrophobicContact CG1-CE1 3.87Å; V217-F255 HydrophobicContact CG1-CZ 3.97Å; V217-M262 HydrophobicContact CG2-CE 4.05Å
218S74.4Confident77.8Confident36 Ų3664.5 Ų64.525%0.25238%0.378SS..  trans-72145.3-179.575.20000111.3Y216 S220 E221 L222Y216-S218 PolarHBondContact O-N 3.29Å; S218-S220 PolarHBondContact O-N 3.46Å; S218-S220 VanDerWaalsContact O-N 3.15Å; S218-S220 PolarHBondContact OG-OG 3.2Å; S218-E221 PolarHBondContact O-N 3.31Å; S218-E221 VanDerWaalsContact OG-CG 3.3Å; S218-E221 WeakPolarHBondContact OG-CG 3.33Å; S218-E221 PolarHBondContact OG-N 2.96Å; S218-L222 PolarHBondContact O-N 2.96Å
219K69.6Low75.5Confident123 Ų12368.4 Ų68.454%0.53540%0.4SS..THydrogen-bonded Turntrans-50.5-37.5171.3173.4174.6175.2163.30112.8E221 L222 E238K219-E221 VanDerWaalsContact C-N 3.29Å; K219-E221 PolarHBondContact O-N 3.45Å; K219-L222 PolarHBondContact O-N 3.43Å; K219-E238 HydrophobicContact CD-CG 4.48Å; K219-E238 WeakPolarHBondContact CD-OE2 3.34Å; K219-E238 VanDerWaalsContact CE-CD 3.42Å; K219-E238 WeakPolarHBondContact CE-OE1 3.38Å; K219-E238 WeakPolarHBondContact CE-OE2 3.48Å; K219-E238 VanDerWaalsContact CG-OE2 3.26Å; K219-E238 WeakPolarHBondContact CG-OE2 3.44Å; K219-E238 VanDerWaalsContact NZ-CD 3.26Å; K219-E238 IonicContact NZ-OE1 2.64Å; K219-E238 PolarHBondContact NZ-OE1 3.08Å; K219-E238 IonicContact NZ-OE2 3.26Å; K219-E238 PolarHBondContact NZ-OE2 2.97Å
220S71.7Confident73.3Confident109 Ų10974.7 Ų74.776%0.76243%0.432SS*.THydrogen-bonded Turntrans-70.4-20.5-179.344.40000114.5S218S218-S220 PolarHBondContact O-N 3.46Å; S218-S220 VanDerWaalsContact O-N 3.15Å; S218-S220 PolarHBondContact OG-OG 3.2Å
221E73.4Confident71.1Confident76 Ų7671 Ų7136%0.35542%0.416SS..THydrogen-bonded Turntrans-82.8-30.8176.1-76.9174.8175.500112.4Y215 S218 K219Y215-E221 PolarHBondContact OH-OE1 3.46Å; Y215-E221 PolarHBondContact OH-OE2 2.86Å; S218-E221 PolarHBondContact O-N 3.31Å; S218-E221 VanDerWaalsContact OG-CG 3.3Å; S218-E221 WeakPolarHBondContact OG-CG 3.33Å; S218-E221 PolarHBondContact OG-N 2.96Å; K219-E221 VanDerWaalsContact C-N 3.29Å; K219-E221 PolarHBondContact O-N 3.45Å
222L78.3Confident68.9Low4 Ų476.5 Ų76.52%0.02144%0.436CS..SBendtrans-70.2132172.9-62177000108.1V217 S218 K219 S224 A239 F255 N258 V260 F281V217-L222 HydrophobicContact CG1-CD1 4.32Å; V217-L222 HydrophobicContact CG1-CD2 4.06Å; V217-L222 HydrophobicContact CG1-CG 4.14Å; S218-L222 PolarHBondContact O-N 2.96Å; K219-L222 PolarHBondContact O-N 3.43Å; L222-S224 PolarHBondContact O-N 2.96Å; L222-S224 VanDerWaalsContact O-N 3.12Å; L222-A239 HydrophobicContact CD1-CB 3.8Å; L222-F255 HydrophobicContact CD1-CD1 4.44Å; L222-F255 HydrophobicContact CD1-CD2 4.38Å; L222-F255 HydrophobicContact CD1-CE1 4.5Å; L222-F255 HydrophobicContact CD1-CE2 4.46Å; L222-F255 HydrophobicContact CD1-CG 4.37Å; L222-F255 HydrophobicContact CD2-CD2 4.1Å; L222-F255 HydrophobicContact CD2-CE1 4.44Å; L222-F255 HydrophobicContact CD2-CE2 3.51Å; L222-F255 HydrophobicContact CD2-CZ 3.7Å; L222-N258 HydrophobicContact CD1-CB 4.1Å; L222-V260 HydrophobicContact CD2-CG1 4.33Å; L222-F281 HydrophobicContact CD2-CD1 4.37Å; L222-F281 HydrophobicContact CD2-CE1 3.98Å
223P70.2Confident66.8Low53 Ų5375.8 Ų75.834%0.34443%0.43SS..  trans-46126.5170.7-27.833.2000109.7L225 V260 F281P223-L225 HydrophobicContact CB-CG 4.44Å; P223-L225 WeakPolarHBondContact O-CG 3.5Å; P223-L225 PolarHBondContact O-N 2.77Å; P223-V260 HydrophobicContact CG-CG2 4.25Å; P223-F281 HydrophobicContact CG-CB 4.34Å
224S57Low64.6Low122 Ų12282.2 Ų82.285%0.85346%0.463SS*.  trans-66.5110.1178.4490000108.2L222L222-S224 PolarHBondContact O-N 2.96Å; L222-S224 VanDerWaalsContact O-N 3.12Å
225L54.2Low62.8Low35 Ų3581 Ų8118%0.18345%0.451CS..  trans-112.3116.1-179.5-64.5174.3000107.6P223 V227 P259 V260 K287P223-L225 HydrophobicContact CB-CG 4.44Å; P223-L225 WeakPolarHBondContact O-CG 3.5Å; P223-L225 PolarHBondContact O-N 2.77Å; L225-V227 PolarHBondContact O-N 3.41Å; L225-P259 HydrophobicContact CB-CG 4.21Å; L225-P259 HydrophobicContact CD1-CG 3.63Å; L225-V260 HydrophobicContact CD1-CG2 3.58Å; L225-K287 HydrophobicContact CD1-CD 4.12Å; L225-K287 HydrophobicContact CD2-CD 3.47Å; L225-K287 VanDerWaalsContact CD2-CD 3.47Å; L225-K287 VanDerWaalsContact CD2-CE 3.44Å; L225-K287 HydrophobicContact CD2-CG 3.97Å; L225-K287 HydrophobicContact CG-CD 4.39Å
226S45.7Very low61.1Low122 Ų12287.8 Ų87.885%0.85348%0.481SS*.  trans-64.785.2168.555.40000107.5S228S226-S228 PolarHBondContact O-N 3.05Å; S226-S228 VanDerWaalsContact O-N 3.17Å
227V49.5Very low59.8Low58 Ų5882.3 Ų82.335%0.35246%0.462SS..  trans-56.5121.8168.2167.80000106.6L225 T229 L231L225-V227 PolarHBondContact O-N 3.41Å; V227-T229 PolarHBondContact O-N 2.96Å; V227-L231 HydrophobicContact CG1-CB 3.68Å; V227-L231 HydrophobicContact CG1-CD1 3.38Å; V227-L231 HydrophobicContact CG1-CG 3.65Å; V227-L231 HydrophobicContact CG2-CD1 4.31Å
228S47.9Very low58.9Low72 Ų7285.3 Ų85.350%0.50348%0.476SS..  trans-52.7126.3166.255.70000107.1S226 D230 L231S226-S228 PolarHBondContact O-N 3.05Å; S226-S228 VanDerWaalsContact O-N 3.17Å; S228-D230 PolarHBondContact O-N 3.07Å; S228-L231 PolarHBondContact O-N 3.31Å
229T49.2Very low59.2Low140 Ų14083.6 Ų83.686%0.85947%0.465SS*.THydrogen-bonded Turntrans-50.2-2.4-177.334.30000116V227 L231V227-T229 PolarHBondContact O-N 2.96Å; T229-L231 VanDerWaalsContact C-N 3.31Å
230D48.2Very low60Low141 Ų14177.8 Ų77.875%0.75444%0.439SS*.THydrogen-bonded Turntrans-76.3-10.7175-64-15.3000114S228 Q232S228-D230 PolarHBondContact O-N 3.07Å; D230-Q232 VanDerWaalsContact C-N 3.32Å; D230-Q232 PolarHBondContact O-N 2.9Å
231L50.5Low60.9Low46 Ų4672.7 Ų72.724%0.24140%0.404CS..  trans-69.299.3164.4-76.2-174.1000108.2V227 S228 T229 F233 P289V227-L231 HydrophobicContact CG1-CB 3.68Å; V227-L231 HydrophobicContact CG1-CD1 3.38Å; V227-L231 HydrophobicContact CG1-CG 3.65Å; V227-L231 HydrophobicContact CG2-CD1 4.31Å; S228-L231 PolarHBondContact O-N 3.31Å; T229-L231 VanDerWaalsContact C-N 3.31Å; L231-F233 HydrophobicContact CD2-CD2 4.37Å; L231-F233 PolarHBondContact O-N 3.46Å; L231-P289 HydrophobicContact CD1-CB 3.95Å; L231-P289 HydrophobicContact CD1-CG 4.41Å; L231-P289 HydrophobicContact CD2-CB 4.17Å; L231-P289 HydrophobicContact CD2-CG 3.96Å
232Q50.6Low61.8Low172 Ų17269.2 Ų69.280%0.80439%0.388SS*.  trans-58.212.9176.4-139.7177.944.200114.4D230D230-Q232 VanDerWaalsContact C-N 3.32Å; D230-Q232 PolarHBondContact O-N 2.9Å
233F50.9Low62.5Low51 Ų5170 Ų7022%0.22439%0.39CS..  trans-12686.5-166.4-46.5-47.2000109.8L231 F235 P354 K362L231-F233 HydrophobicContact CD2-CD2 4.37Å; L231-F233 PolarHBondContact O-N 3.46Å; F233-F235 VanDerWaalsContact C-N 3.32Å; F233-F235 HydrophobicContact CB-CD2 3.83Å; F233-F235 HydrophobicContact CB-CE2 3.38Å; F233-F235 HydrophobicContact CB-CZ 4.05Å; F233-F235 HydrophobicContact CG-CE2 4.22Å; F233-F235 PolarHBondContact O-N 3.22Å; F233-P354 HydrophobicContact CE2-CB 4.27Å; F233-P354 HydrophobicContact CZ-CB 3.78Å; F233-P354 HydrophobicContact CZ-CG 4.24Å; F233-K362 VanDerWaalsContact CD1-CE 3.46Å
234D50.3Low63.7Low161 Ų16167.9 Ų67.986%0.86138%0.376SS*.  trans-7682.5172.2-167.316.3000109.3
235F55.4Low65.4Low25 Ų2564.8 Ų64.811%0.1135%0.346CS..  trans-84.6117.5171.9-65.8-74.4000108.8F233 S237 L256 S257 K362 F365F233-F235 VanDerWaalsContact C-N 3.32Å; F233-F235 HydrophobicContact CB-CD2 3.83Å; F233-F235 HydrophobicContact CB-CE2 3.38Å; F233-F235 HydrophobicContact CB-CZ 4.05Å; F233-F235 HydrophobicContact CG-CE2 4.22Å; F233-F235 PolarHBondContact O-N 3.22Å; F235-S237 WeakPolarHBondContact CB-O 3.33Å; F235-S237 PolarHBondContact O-N 3.33Å; F235-S237 VanDerWaalsContact O-N 3.1Å; F235-L256 HydrophobicContact CD1-CD2 4.04Å; F235-L256 HydrophobicContact CD2-CD2 4.25Å; F235-L256 HydrophobicContact CD2-CG 4.2Å; F235-L256 HydrophobicContact CE1-CD2 3.46Å; F235-L256 VanDerWaalsContact CE1-CD2 3.46Å; F235-L256 HydrophobicContact CE1-CG 4.32Å; F235-L256 HydrophobicContact CE2-CD1 4.43Å; F235-L256 HydrophobicContact CE2-CD2 3.67Å; F235-L256 HydrophobicContact CE2-CG 3.58Å; F235-L256 HydrophobicContact CG-CD2 4.41Å; F235-L256 HydrophobicContact CZ-CD1 4.37Å; F235-L256 HydrophobicContact CZ-CD2 3.25Å; F235-L256 HydrophobicContact CZ-CG 3.67Å; F235-S257 VanDerWaalsContact CB-OG 3.3Å; F235-S257 WeakPolarHBondContact CB-OG 3.43Å; F235-S257 WeakPolarHBondContact CD2-OG 3.49Å; F235-S257 WeakPolarHBondContact CG-OG 3.4Å; F235-K362 HydrophobicContact CE1-CG 3.98Å; F235-K362 HydrophobicContact CZ-CG 4.01Å; F235-F365 HydrophobicContact CD1-CD2 4.4Å; F235-F365 HydrophobicContact CD1-CE1 4.32Å; F235-F365 AromaticContact CD1-CE2 3.64Å; F235-F365 HydrophobicContact CD1-CE2 3.64Å; F235-F365 AromaticContact CD1-CZ 3.58Å; F235-F365 HydrophobicContact CD1-CZ 3.58Å; F235-F365 HydrophobicContact CE1-CD2 4.2Å; F235-F365 AromaticContact CE1-CE2 3.5Å; F235-F365 HydrophobicContact CE1-CE2 3.5Å; F235-F365 AromaticContact CE1-CZ 3.93Å; F235-F365 HydrophobicContact CE1-CZ 3.93Å
236K58.1Low67.3Low164 Ų16464.7 Ų64.771%0.71335%0.347SS*.SBendtrans-55.2-27.9174.2-76.3-176.9177.2172.90113.3T368K236-T368 PolarHBondContact NZ-OG1 2.83Å
237S63.3Low69.3Low19 Ų1959.6 Ų59.613%0.13331%0.31CS..  trans-110.6126.7176.6170.20000109.4E199 F235 V240 S257E199-S237 VanDerWaalsContact CG-OG 3.23Å; E199-S237 WeakPolarHBondContact CG-OG 3.49Å; E199-S237 WeakPolarHBondContact OE1-CB 3.25Å; E199-S237 PolarHBondContact OE1-OG 3.23Å; F235-S237 WeakPolarHBondContact CB-O 3.33Å; F235-S237 PolarHBondContact O-N 3.33Å; F235-S237 VanDerWaalsContact O-N 3.1Å; S237-V240 WeakPolarHBondContact OG-CG2 3.11Å; S237-S257 PolarHBondContact O-OG 2.78Å
238E67.6Low71.1Confident62 Ų6263.2 Ų63.229%0.2932%0.321SS..SBendtrans-92.3-27.2-171.5-71-176.3-171.500113.1K219 V240K219-E238 HydrophobicContact CD-CG 4.48Å; K219-E238 WeakPolarHBondContact CD-OE2 3.34Å; K219-E238 VanDerWaalsContact CE-CD 3.42Å; K219-E238 WeakPolarHBondContact CE-OE1 3.38Å; K219-E238 WeakPolarHBondContact CE-OE2 3.48Å; K219-E238 VanDerWaalsContact CG-OE2 3.26Å; K219-E238 WeakPolarHBondContact CG-OE2 3.44Å; K219-E238 VanDerWaalsContact NZ-CD 3.26Å; K219-E238 IonicContact NZ-OE1 2.64Å; K219-E238 PolarHBondContact NZ-OE1 3.08Å; K219-E238 IonicContact NZ-OE2 3.26Å; K219-E238 PolarHBondContact NZ-OE2 2.97Å; E238-V240 PolarHBondContact O-N 2.88Å
239A81.4Confident73Confident1 Ų161.8 Ų61.81%0.00831%0.308CS..  trans-99.729.2-172.300000113.7E199 V217 L222 V241 F255E199-A239 HydrophobicContact CB-CB 4.33Å; E199-A239 HydrophobicContact CG-CB 4.07Å; V217-A239 HydrophobicContact CB-CB 4.14Å; V217-A239 HydrophobicContact CG1-CB 3.97Å; V217-A239 WeakPolarHBondContact O-CB 3.38Å; L222-A239 HydrophobicContact CD1-CB 3.8Å; A239-V241 PolarHBondContact O-N 2.81Å; A239-F255 HydrophobicContact CB-CD1 4.32Å; A239-F255 HydrophobicContact CB-CE1 4.45Å; A239-F255 WeakPolarHBondContact O-CD1 3.43Å
240V86.8Confident75.1Confident0 Ų055.1 Ų55.10%027%0.267CS..  trans-71.4112.8175.5-177.50000109.7F179 S237 E238 S242 F255 L256 F365F179-V240 HydrophobicContact CE2-CG1 4.24Å; F179-V240 HydrophobicContact CZ-CG1 4.1Å; S237-V240 WeakPolarHBondContact OG-CG2 3.11Å; E238-V240 PolarHBondContact O-N 2.88Å; V240-S242 PolarHBondContact O-N 3.48Å; V240-F255 CarbonylContact O-C 3.41Å; V240-F255 WeakPolarHBondContact O-CA 3.34Å; V240-L256 HydrophobicContact CB-CB 4.34Å; V240-L256 PolarHBondContact O-N 2.92Å; V240-F365 HydrophobicContact CG1-CZ 4.5Å; V240-F365 HydrophobicContact CG2-CE1 4.32Å; V240-F365 HydrophobicContact CG2-CZ 4.04Å
241V91.4Very high77.3Confident3 Ų348.5 Ų48.52%0.01823%0.231CC..EExtended strand (participates in β ladder)trans-65.8124.1176.71720000110.1S181 Q182 T195 A239 R243 L244 C253 C254 F255S181-V241 VanDerWaalsContact CB-O 3.27Å; S181-V241 WeakPolarHBondContact CB-O 3.1Å; S181-V241 PolarHBondContact OG-O 2.93Å; Q182-V241 HydrophobicContact CG-CG1 4.32Å; T195-V241 HydrophobicContact CG2-CB 4.24Å; T195-V241 HydrophobicContact CG2-CG1 4.19Å; T195-V241 HydrophobicContact CG2-CG2 4.14Å; T195-V241 WeakPolarHBondContact OG1-CB 3.27Å; T195-V241 WeakPolarHBondContact OG1-CG1 3.44Å; A239-V241 PolarHBondContact O-N 2.81Å; V241-R243 WeakPolarHBondContact CG1-O 3.44Å; V241-L244 HydrophobicContact CG1-CB 4.42Å; V241-C253 HydrophobicContact CG1-CB 3.75Å; V241-C253 HydrophobicContact CG2-CB 4.33Å; V241-C254 CarbonylContact C-O 3.59Å; V241-C254 WeakPolarHBondContact CA-O 3.37Å; V241-F255 HydrophobicContact CG2-CD1 3.95Å; V241-F255 HydrophobicContact CG2-CE1 3.71Å
242S90.4Very high79.4Confident2 Ų246.3 Ų46.31%0.01422%0.22CC..EExtended strand (participates in β ladder)trans-93.1-34.5-18069.40000112.3V240 C254 R357V240-S242 PolarHBondContact O-N 3.48Å; S242-C254 PolarHBondContact N-O 2.83Å; S242-C254 PolarHBondContact OG-O 2.83Å; S242-C254 PolarHBondContact OG-SG 2.81Å; S242-R357 PolarHBondContact O-NE 3.36Å; S242-R357 VanDerWaalsContact O-NE 3.08Å; S242-R357 PolarHBondContact O-NH2 3.34Å
243R93.6Very high81.5Confident20 Ų2038.1 Ų38.18%0.07518%0.182CC..EExtended strand (participates in β ladder)trans-142.3145.4179.1-73.5-66.6-171.3-110.3-19.6112.1M1 V241 C253 C254 D292 I293M1-R243 PolarHBondContact SD-NH2 2.75Å; M1-R243 VanDerWaalsContact SD-NH2 3.37Å; V241-R243 WeakPolarHBondContact CG1-O 3.44Å; R243-C253 WeakPolarHBondContact O-CA 3.1Å; R243-C253 WeakPolarHBondContact O-CB 3.46Å; R243-C254 PolarHBondContact O-N 2.87Å; R243-D292 WeakPolarHBondContact CG-OD1 3.32Å; R243-D292 IonicContact CZ-OD1 3.3Å; R243-D292 VanDerWaalsContact CZ-OD1 3.3Å; R243-D292 IonicContact CZ-OD2 3.99Å; R243-D292 IonicContact NE-OD1 2.66Å; R243-D292 PolarHBondContact NE-OD1 2.9Å; R243-D292 IonicContact NE-OD2 3.97Å; R243-D292 IonicContact NH2-OD1 3.09Å; R243-D292 PolarHBondContact NH2-OD1 2.86Å; R243-D292 VanDerWaalsContact NH2-OD1 3.09Å; R243-D292 IonicContact NH2-OD2 3.07Å; R243-D292 PolarHBondContact NH2-OD2 3.43Å; R243-I293 HydrophobicContact CB-CD1 3.89Å; R243-I293 HydrophobicContact CB-CG1 3.43Å; R243-I293 VanDerWaalsContact CB-CG1 3.43Å; R243-I293 HydrophobicContact CG-CG1 3.97Å
244L94.9Very high83.5Confident9 Ų935.7 Ų35.75%0.04717%0.171CC..EExtended strand (participates in β ladder)trans-138.4141176.6179.6148.2000110.5Q182 I193 T195 V241 T246 V251 V252 C253Q182-L244 HydrophobicContact CB-CB 3.8Å; Q182-L244 HydrophobicContact CG-CB 4.11Å; Q182-L244 VanDerWaalsContact OE1-N 3.13Å; I193-L244 HydrophobicContact CD1-CD1 4.18Å; I193-L244 HydrophobicContact CG1-CD1 4.18Å; I193-L244 HydrophobicContact CG2-CD1 4.05Å; I193-L244 HydrophobicContact CG2-CD2 3.78Å; T195-L244 HydrophobicContact CG2-CD1 3.51Å; V241-L244 HydrophobicContact CG1-CB 4.42Å; L244-T246 HydrophobicContact CD2-CG2 4.22Å; L244-V251 HydrophobicContact CD1-CG1 3.65Å; L244-V251 HydrophobicContact CD2-CG1 4.5Å; L244-V251 HydrophobicContact CG-CG1 3.86Å; L244-V252 CarbonylContact C-O 3.55Å; L244-V252 WeakPolarHBondContact CA-O 3.32Å; L244-C253 HydrophobicContact CB-CB 4.44Å
245Y94.5Very high85.4Confident58 Ų5828.1 Ų28.123%0.22713%0.13CC..EExtended strand (participates in β ladder)trans-133.5151167.3-65.6-76.6000110.2V251 V252 I293 L295Y245-V251 WeakPolarHBondContact O-CA 3.43Å; Y245-V252 PolarHBondContact N-O 3.4Å; Y245-V252 PolarHBondContact O-N 3.1Å; Y245-I293 HydrophobicContact CD2-CD1 4.04Å; Y245-I293 HydrophobicContact CD2-CG1 4.36Å; Y245-I293 HydrophobicContact CE2-CD1 4.16Å; Y245-I293 HydrophobicContact CE2-CG1 3.96Å; Y245-I293 WeakPolarHBondContact CE2-O 3.38Å; Y245-I293 PolarHBondContact OH-O 2.93Å; Y245-L295 HydrophobicContact CD1-CB 3.96Å; Y245-L295 HydrophobicContact CD1-CD2 4.46Å; Y245-L295 HydrophobicContact CD2-CB 4.08Å; Y245-L295 HydrophobicContact CE1-CB 4.36Å; Y245-L295 HydrophobicContact CE2-CB 4.46Å; Y245-L295 HydrophobicContact CG-CB 3.81Å; Y245-L295 HydrophobicContact CG-CD2 4.38Å
246T92.1Very high86.7Confident33 Ų3327.9 Ų27.920%0.20213%0.13CC..EExtended strand (participates in β ladder)trans-110.9134.517148.90000109.5F185 I193 L244 V250 V251F185-T246 WeakPolarHBondContact O-CB 3.44Å; F185-T246 PolarHBondContact O-OG1 2.81Å; I193-T246 HydrophobicContact CG2-CG2 3.9Å; L244-T246 HydrophobicContact CD2-CG2 4.22Å; T246-V250 CarbonylContact C-O 3.49Å; T246-V250 WeakPolarHBondContact CA-O 3.3Å; T246-V251 HydrophobicContact CG2-CG2 4.37Å
247I89.8Confident87.5Confident15 Ų1521.1 Ų21.18%0.07710%0.104CC..EExtended strand (participates in β ladder)trans-127.797.1174.6-53.9168.1000105.5D249 V250 V252 L295 N300 L319 I321I247-D249 PolarHBondContact O-N 2.91Å; I247-V250 PolarHBondContact N-O 2.95Å; I247-V250 PolarHBondContact O-N 2.65Å; I247-V252 HydrophobicContact CD1-CG2 4.09Å; I247-L295 HydrophobicContact CD1-CD1 3.49Å; I247-L295 VanDerWaalsContact CD1-CD1 3.49Å; I247-L295 HydrophobicContact CD1-CD2 4.21Å; I247-L295 HydrophobicContact CG1-CD1 3.84Å; I247-L295 HydrophobicContact CG1-CD2 3.59Å; I247-L295 HydrophobicContact CG1-CG 4.38Å; I247-N300 WeakPolarHBondContact CG2-OD1 3.49Å; I247-L319 HydrophobicContact CD1-CD2 3.87Å; I247-I321 HydrophobicContact CG2-CD1 4.24Å
248K86.4Confident88.4Confident134 Ų13420.8 Ų20.858%0.58310%0.1SC*.THydrogen-bonded Turntrans51.9-128.5-166.9-53179.7176.7-175.20110P187 V250P187-K248 WeakPolarHBondContact CD-O 3.47Å; K248-V250 VanDerWaalsContact C-N 3.27Å; K248-V250 PolarHBondContact O-N 3.45Å
249D87.7Confident89.2Confident41 Ų4118 Ų1822%0.2199%0.087CC..THydrogen-bonded Turntrans-78.53.3176.752.5-0.1000114.5I247 H265 I266 H323I247-D249 PolarHBondContact O-N 2.91Å; D249-H265 IonicContact OD1-CD2 3.95Å; D249-H265 IonicContact OD2-CD2 2.75Å; D249-H265 IonicContact OD2-NE2 3.18Å; D249-H265 PolarHBondContact OD2-NE2 3.34Å; D249-I266 WeakPolarHBondContact O-CB 3.3Å; D249-I266 PolarHBondContact O-N 2.98Å; D249-H323 IonicContact OD1-CE1 2.8Å; D249-H323 IonicContact OD2-CE1 3.63Å
250V93.1Very high89.6Confident0 Ų018 Ų180%09%0.087CC..EExtended strand (participates in β ladder)trans-104.8129.8177.9-177.20000111.6T246 I247 K248 A263 F264 H265 L319 I321 V332T246-V250 CarbonylContact C-O 3.49Å; T246-V250 WeakPolarHBondContact CA-O 3.3Å; I247-V250 PolarHBondContact N-O 2.95Å; I247-V250 PolarHBondContact O-N 2.65Å; K248-V250 VanDerWaalsContact C-N 3.27Å; K248-V250 PolarHBondContact O-N 3.45Å; V250-A263 HydrophobicContact CG1-CB 4.23Å; V250-F264 CarbonylContact C-O 3.59Å; V250-F264 WeakPolarHBondContact CA-O 3.5Å; V250-H265 HydrophobicContact CG2-CB 4.4Å; V250-L319 HydrophobicContact CG1-CD2 3.93Å; V250-I321 HydrophobicContact CB-CD1 4.2Å; V250-I321 HydrophobicContact CG2-CD1 3.85Å; V250-I321 HydrophobicContact CG2-CG1 4.26Å; V250-I321 HydrophobicContact CG2-CG2 4.29Å; V250-V332 HydrophobicContact CG1-CG1 4.26Å; V250-V332 HydrophobicContact CG1-CG2 4.25Å; V250-V332 HydrophobicContact CG2-CG2 3.86Å
251V94.5Very high89.8Confident2 Ų218 Ų181%0.0129%0.087CC..EExtended strand (participates in β ladder)trans-96.8134.6172.1-178.70000109I193 M201 L244 Y245 T246 A263 F264 I266I193-V251 HydrophobicContact CD1-CB 4.27Å; I193-V251 HydrophobicContact CD1-CG1 3.92Å; I193-V251 HydrophobicContact CD1-CG2 3.48Å; I193-V251 VanDerWaalsContact CD1-CG2 3.48Å; M201-V251 HydrophobicContact CE-CG1 3.79Å; L244-V251 HydrophobicContact CD1-CG1 3.65Å; L244-V251 HydrophobicContact CD2-CG1 4.5Å; L244-V251 HydrophobicContact CG-CG1 3.86Å; Y245-V251 WeakPolarHBondContact O-CA 3.43Å; T246-V251 HydrophobicContact CG2-CG2 4.37Å; V251-A263 CarbonylContact O-C 3.59Å; V251-A263 VanDerWaalsContact O-CA 3.25Å; V251-A263 WeakPolarHBondContact O-CA 3.46Å; V251-F264 PolarHBondContact N-O 2.87Å; V251-F264 PolarHBondContact O-N 3.2Å; V251-I266 HydrophobicContact CG2-CD1 3.37Å; V251-I266 HydrophobicContact CG2-CG1 3.98Å
252V95.3Very high90Very high0 Ų017.8 Ų17.80%09%0.087CC..EExtended strand (participates in β ladder)trans-119.8131.6170.9179.90000109L244 Y245 I247 L261 M262 A263 I302 L319 W334L244-V252 CarbonylContact C-O 3.55Å; L244-V252 WeakPolarHBondContact CA-O 3.32Å; Y245-V252 PolarHBondContact N-O 3.4Å; Y245-V252 PolarHBondContact O-N 3.1Å; I247-V252 HydrophobicContact CD1-CG2 4.09Å; V252-L261 HydrophobicContact CG1-CD1 3.64Å; V252-L261 HydrophobicContact CG1-CD2 4.47Å; V252-L261 HydrophobicContact CG1-CG 4.08Å; V252-M262 CarbonylContact C-O 3.49Å; V252-M262 WeakPolarHBondContact CA-O 3.46Å; V252-A263 HydrophobicContact CG2-CB 4.2Å; V252-I302 HydrophobicContact CB-CD1 4.41Å; V252-I302 HydrophobicContact CG1-CD1 3.98Å; V252-I302 HydrophobicContact CG1-CG1 3.98Å; V252-L319 HydrophobicContact CG2-CD2 3.8Å; V252-W334 HydrophobicContact CG1-CH2 3.82Å; V252-W334 HydrophobicContact CG1-CZ2 4.06Å; V252-W334 HydrophobicContact CG2-CH2 4.18Å; V252-W334 HydrophobicContact CG2-CZ2 4.48Å
253C94.5Very high90.2Very high1 Ų117.7 Ų17.71%0.0079%0.086CC..EExtended strand (participates in β ladder)trans-146155.6176.562.40000113V241 R243 L244 M262V241-C253 HydrophobicContact CG1-CB 3.75Å; V241-C253 HydrophobicContact CG2-CB 4.33Å; R243-C253 WeakPolarHBondContact O-CA 3.1Å; R243-C253 WeakPolarHBondContact O-CB 3.46Å; L244-C253 HydrophobicContact CB-CB 4.44Å; C253-M262 PolarHBondContact N-O 3.03Å; C253-M262 PolarHBondContact O-N 3.12Å; C253-M262 VanDerWaalsContact SG-CE 3.52Å
254C92.6Very high90Very high0 Ų016.8 Ų16.80%08%0.082CC..EExtended strand (participates in β ladder)trans-122.2163.216971.20000111V241 S242 R243 L261 L290 I293V241-C254 CarbonylContact C-O 3.59Å; V241-C254 WeakPolarHBondContact CA-O 3.37Å; S242-C254 PolarHBondContact N-O 2.83Å; S242-C254 PolarHBondContact OG-O 2.83Å; S242-C254 PolarHBondContact OG-SG 2.81Å; R243-C254 PolarHBondContact O-N 2.87Å; C254-L261 HydrophobicContact CB-CD1 4.2Å; C254-L290 HydrophobicContact CB-CB 4.36Å; C254-L290 HydrophobicContact CB-CD1 4.16Å; C254-I293 HydrophobicContact CB-CD1 4.18Å; C254-I293 HydrophobicContact CB-CG1 4.47Å; C254-I293 HydrophobicContact CB-CG2 4.12Å
255F89.1Confident89.9Confident1 Ų116.6 Ų16.60%0.0048%0.081CC..EExtended strand (participates in β ladder)trans-112.8151.7-171.1-53-84.3000111.5V217 L222 A239 V240 V241 N258 V260 M262V217-F255 HydrophobicContact CG1-CE1 3.87Å; V217-F255 HydrophobicContact CG1-CZ 3.97Å; L222-F255 HydrophobicContact CD1-CD1 4.44Å; L222-F255 HydrophobicContact CD1-CD2 4.38Å; L222-F255 HydrophobicContact CD1-CE1 4.5Å; L222-F255 HydrophobicContact CD1-CE2 4.46Å; L222-F255 HydrophobicContact CD1-CG 4.37Å; L222-F255 HydrophobicContact CD2-CD2 4.1Å; L222-F255 HydrophobicContact CD2-CE1 4.44Å; L222-F255 HydrophobicContact CD2-CE2 3.51Å; L222-F255 HydrophobicContact CD2-CZ 3.7Å; A239-F255 HydrophobicContact CB-CD1 4.32Å; A239-F255 HydrophobicContact CB-CE1 4.45Å; A239-F255 WeakPolarHBondContact O-CD1 3.43Å; V240-F255 CarbonylContact O-C 3.41Å; V240-F255 WeakPolarHBondContact O-CA 3.34Å; V241-F255 HydrophobicContact CG2-CD1 3.95Å; V241-F255 HydrophobicContact CG2-CE1 3.71Å; F255-N258 HydrophobicContact CB-CB 3.98Å; F255-V260 HydrophobicContact CD2-CB 4.37Å; F255-V260 WeakPolarHBondContact CD2-O 3.2Å; F255-V260 HydrophobicContact CE2-CG1 4.35Å; F255-M262 HydrophobicContact CE2-CB 3.91Å; F255-M262 HydrophobicContact CZ-CB 4.05Å; F255-M262 HydrophobicContact CZ-CE 3.95Å; F255-M262 HydrophobicContact CZ-SD 4.23Å
256L83.3Confident89.8Confident20 Ų2013.9 Ų13.911%0.1057%0.071CC..SBendtrans-69.7-35.7-178.4-170.660000112.7F235 V240 T358 L361 F365F235-L256 HydrophobicContact CD1-CD2 4.04Å; F235-L256 HydrophobicContact CD2-CD2 4.25Å; F235-L256 HydrophobicContact CD2-CG 4.2Å; F235-L256 HydrophobicContact CE1-CD2 3.46Å; F235-L256 VanDerWaalsContact CE1-CD2 3.46Å; F235-L256 HydrophobicContact CE1-CG 4.32Å; F235-L256 HydrophobicContact CE2-CD1 4.43Å; F235-L256 HydrophobicContact CE2-CD2 3.67Å; F235-L256 HydrophobicContact CE2-CG 3.58Å; F235-L256 HydrophobicContact CG-CD2 4.41Å; F235-L256 HydrophobicContact CZ-CD1 4.37Å; F235-L256 HydrophobicContact CZ-CD2 3.25Å; F235-L256 HydrophobicContact CZ-CG 3.67Å; V240-L256 HydrophobicContact CB-CB 4.34Å; V240-L256 PolarHBondContact O-N 2.92Å; L256-T358 HydrophobicContact CD1-CG2 4Å; L256-T358 WeakPolarHBondContact CD1-OG1 3.44Å; L256-L361 HydrophobicContact CD1-CD1 4.11Å; L256-L361 HydrophobicContact CD2-CB 4.15Å; L256-L361 HydrophobicContact CD2-CD1 4.15Å; L256-F365 HydrophobicContact CD2-CE2 4.16Å; L256-F365 HydrophobicContact CD2-CZ 4.39Å
257S76.1Confident89.6Confident22 Ų2214.6 Ų14.615%0.1547%0.071CC..SBendtrans-113.9-3.1-171.6-40.70000113.1F235 S237F235-S257 VanDerWaalsContact CB-OG 3.3Å; F235-S257 WeakPolarHBondContact CB-OG 3.43Å; F235-S257 WeakPolarHBondContact CD2-OG 3.49Å; F235-S257 WeakPolarHBondContact CG-OG 3.4Å; S237-S257 PolarHBondContact O-OG 2.78Å
258N81.5Confident89.6Confident12 Ų1216.2 Ų16.26%0.0648%0.08CC..SBendtrans-129.7121.9-175.7-158.6-50.7000110.1L222 F255 V260L222-N258 HydrophobicContact CD1-CB 4.1Å; F255-N258 HydrophobicContact CB-CB 3.98Å; N258-V260 PolarHBondContact O-N 2.72Å; N258-V260 WeakPolarHBondContact OD1-CG2 3.1Å
259P84.8Confident89.5Confident3 Ų312 Ų122%0.0197%0.065CC..  trans-75.449-178.226-27.1000113L225 S283 K287 M288L225-P259 HydrophobicContact CB-CG 4.21Å; L225-P259 HydrophobicContact CD1-CG 3.63Å; P259-S283 WeakPolarHBondContact O-CB 3.5Å; P259-K287 HydrophobicContact CG-CB 4.46Å; P259-K287 WeakPolarHBondContact CG-O 3.24Å; P259-M288 WeakPolarHBondContact CB-O 3.42Å
260V88.4Confident89.2Confident1 Ų119.4 Ų19.41%0.00610%0.099CC..EExtended strand (participates in β ladder)trans-120.7136.6-177.5169.70000109.6L222 P223 L225 F255 N258 F281 T282L222-V260 HydrophobicContact CD2-CG1 4.33Å; P223-V260 HydrophobicContact CG-CG2 4.25Å; L225-V260 HydrophobicContact CD1-CG2 3.58Å; F255-V260 HydrophobicContact CD2-CB 4.37Å; F255-V260 WeakPolarHBondContact CD2-O 3.2Å; F255-V260 HydrophobicContact CE2-CG1 4.35Å; N258-V260 PolarHBondContact O-N 2.72Å; N258-V260 WeakPolarHBondContact OD1-CG2 3.1Å; V260-F281 HydrophobicContact CG1-CB 4.15Å; V260-F281 HydrophobicContact CG1-CD1 3.77Å; V260-F281 HydrophobicContact CG1-CG 4.44Å; V260-T282 WeakPolarHBondContact CA-O 3.34Å
261L92.7Very high88.7Confident0 Ų026.2 Ų26.20%014%0.135CC..EExtended strand (participates in β ladder)trans-99.5122.7164-172.368.7000107.6V252 C254 F281 T282 L290 I293 I302 W317 W334V252-L261 HydrophobicContact CG1-CD1 3.64Å; V252-L261 HydrophobicContact CG1-CD2 4.47Å; V252-L261 HydrophobicContact CG1-CG 4.08Å; C254-L261 HydrophobicContact CB-CD1 4.2Å; L261-F281 WeakPolarHBondContact O-CA 3.31Å; L261-T282 HydrophobicContact CB-CG2 3.81Å; L261-T282 HydrophobicContact CD2-CG2 4.1Å; L261-T282 HydrophobicContact CG-CG2 4.4Å; L261-T282 PolarHBondContact N-O 2.99Å; L261-T282 PolarHBondContact O-N 3.3Å; L261-L290 HydrophobicContact CB-CD1 4.25Å; L261-I293 HydrophobicContact CD1-CD1 3.86Å; L261-I293 HydrophobicContact CD1-CG2 4.25Å; L261-I302 HydrophobicContact CD1-CG2 4.17Å; L261-I302 HydrophobicContact CD2-CB 4Å; L261-I302 HydrophobicContact CD2-CG1 4.31Å; L261-I302 HydrophobicContact CD2-CG2 3.81Å; L261-W317 HydrophobicContact CD2-CB 4.41Å; L261-W317 HydrophobicContact CD2-CD2 4.22Å; L261-W317 HydrophobicContact CD2-CE3 4.3Å; L261-W317 HydrophobicContact CD2-CG 4.31Å; L261-W334 HydrophobicContact CD2-CE3 4.29Å; L261-W334 HydrophobicContact CD2-CH2 3.25Å; L261-W334 HydrophobicContact CD2-CZ2 3.5Å; L261-W334 VanDerWaalsContact CD2-CZ2 3.5Å; L261-W334 HydrophobicContact CD2-CZ3 3.67Å; L261-W334 HydrophobicContact CG-CH2 3.81Å; L261-W334 HydrophobicContact CG-CZ2 3.57Å
262M93.8Very high88.1Confident0 Ų031.9 Ų31.90%016%0.161CC..EExtended strand (participates in β ladder)trans-106.2135.4176-177.517473.200109M201 V217 V252 C253 F255 F264 A280 F281M201-M262 HydrophobicContact CE-CE 4.35Å; M201-M262 HydrophobicContact SD-CE 3.51Å; M201-M262 VanDerWaalsContact SD-CE 3.51Å; V217-M262 HydrophobicContact CG2-CE 4.05Å; V252-M262 CarbonylContact C-O 3.49Å; V252-M262 WeakPolarHBondContact CA-O 3.46Å; C253-M262 PolarHBondContact N-O 3.03Å; C253-M262 PolarHBondContact O-N 3.12Å; C253-M262 VanDerWaalsContact SG-CE 3.52Å; F255-M262 HydrophobicContact CE2-CB 3.91Å; F255-M262 HydrophobicContact CZ-CB 4.05Å; F255-M262 HydrophobicContact CZ-CE 3.95Å; F255-M262 HydrophobicContact CZ-SD 4.23Å; M262-F264 HydrophobicContact CE-CD2 4.29Å; M262-F264 HydrophobicContact SD-CD2 4.19Å; M262-A280 WeakPolarHBondContact CA-O 3.45Å; M262-F281 HydrophobicContact CB-CD1 3.99Å; M262-F281 HydrophobicContact CB-CE1 4.04Å; M262-F281 HydrophobicContact CG-CD1 3.9Å; M262-F281 HydrophobicContact CG-CE1 3.57Å; M262-F281 HydrophobicContact CG-CZ 4.3Å; M262-F281 HydrophobicContact SD-CD1 4.33Å; M262-F281 HydrophobicContact SD-CE1 3.44Å; M262-F281 WeakPolarHBondContact SD-CE1 3.36Å; M262-F281 HydrophobicContact SD-CZ 3.97Å
263A94.5Very high87.5Confident0 Ų036 Ų360%019%0.186CC..EExtended strand (participates in β ladder)trans-117142.4163.200000110.1V250 V251 V252 K279 A280 L319 V332 W334V250-A263 HydrophobicContact CG1-CB 4.23Å; V251-A263 CarbonylContact O-C 3.59Å; V251-A263 VanDerWaalsContact O-CA 3.25Å; V251-A263 WeakPolarHBondContact O-CA 3.46Å; V252-A263 HydrophobicContact CG2-CB 4.2Å; A263-K279 WeakPolarHBondContact O-CA 3.22Å; A263-A280 PolarHBondContact N-O 3.03Å; A263-A280 PolarHBondContact O-N 3.44Å; A263-L319 HydrophobicContact CB-CD1 3.67Å; A263-L319 HydrophobicContact CB-CD2 4.43Å; A263-V332 HydrophobicContact CB-CG1 3.61Å; A263-W334 HydrophobicContact CB-CH2 4.35Å; A263-W334 HydrophobicContact CB-CZ2 3.47Å; A263-W334 VanDerWaalsContact CB-CZ2 3.47Å
264F90.7Very high87.3Confident0 Ų036.5 Ų36.50%019%0.189CC..EExtended strand (participates in β ladder)trans-144.1122.3-170.4-152.2-62.3000110.1Y215 V250 V251 M262 W276 K279Y215-F264 HydrophobicContact CD1-CE2 4.19Å; Y215-F264 HydrophobicContact CD2-CE2 4.39Å; Y215-F264 HydrophobicContact CD2-CZ 4.3Å; Y215-F264 AromaticContact CE1-CE2 3.8Å; Y215-F264 HydrophobicContact CE1-CE2 3.8Å; Y215-F264 HydrophobicContact CE2-CE2 4.02Å; Y215-F264 HydrophobicContact CE2-CZ 4.11Å; Y215-F264 HydrophobicContact CG-CE2 4.46Å; Y215-F264 AromaticContact CZ-CE2 3.7Å; V250-F264 CarbonylContact C-O 3.59Å; V250-F264 WeakPolarHBondContact CA-O 3.5Å; V251-F264 PolarHBondContact N-O 2.87Å; V251-F264 PolarHBondContact O-N 3.2Å; M262-F264 HydrophobicContact CE-CD2 4.29Å; M262-F264 HydrophobicContact SD-CD2 4.19Å; F264-W276 AromaticContact CD1-CE3 3.81Å; F264-W276 HydrophobicContact CD1-CE3 3.81Å; F264-W276 HydrophobicContact CE1-CB 3.49Å; F264-W276 VanDerWaalsContact CE1-CB 3.49Å; F264-W276 HydrophobicContact CE1-CD2 4.27Å; F264-W276 AromaticContact CE1-CE3 3.66Å; F264-W276 HydrophobicContact CE1-CE3 3.66Å; F264-W276 HydrophobicContact CE1-CG 4.27Å; F264-W276 HydrophobicContact CG-CE3 4.41Å; F264-W276 HydrophobicContact CZ-CB 3.63Å; F264-W276 HydrophobicContact CZ-CE3 4.06Å; F264-W276 HydrophobicContact CZ-CG 4.41Å; F264-K279 HydrophobicContact CD2-CB 4.19Å; F264-K279 HydrophobicContact CD2-CD 4.16Å; F264-K279 HydrophobicContact CD2-CG 3.96Å; F264-K279 HydrophobicContact CE1-CG 4.34Å; F264-K279 HydrophobicContact CE2-CB 4.22Å; F264-K279 HydrophobicContact CE2-CD 3.37Å; F264-K279 HydrophobicContact CE2-CG 3.51Å; F264-K279 HydrophobicContact CZ-CD 3.73Å; F264-K279 HydrophobicContact CZ-CG 3.69Å
265H92.1Very high87.2Confident5 Ų538.8 Ų38.82%0.02321%0.205CC..EExtended strand (participates in β ladder)trans-83.7130.5174.6175-100000111.6D249 V250 G277 S278 C330 V332D249-H265 IonicContact OD1-CD2 3.95Å; D249-H265 IonicContact OD2-CD2 2.75Å; D249-H265 IonicContact OD2-NE2 3.18Å; D249-H265 PolarHBondContact OD2-NE2 3.34Å; V250-H265 HydrophobicContact CG2-CB 4.4Å; H265-G277 WeakPolarHBondContact O-CA 3.31Å; H265-G277 PolarHBondContact O-N 3.38Å; H265-S278 PolarHBondContact N-O 3.03Å; H265-C330 WeakPolarHBondContact CD2-CB 3.42Å; H265-C330 VanDerWaalsContact NE2-CB 3.26Å; H265-C330 WeakPolarHBondContact NE2-CB 3.44Å; H265-V332 HydrophobicContact CB-CG2 3.85Å
266I92.1Very high87.3Confident2 Ų240.9 Ų40.91%0.0121%0.213CC..EExtended strand (participates in β ladder)trans-97.3119.7172.6-60.3174.6000107.8I186 I193 I203 D249 V251 I268 V274I186-I266 HydrophobicContact CD1-CD1 3.52Å; I186-I266 HydrophobicContact CD1-CG2 4.33Å; I186-I266 HydrophobicContact CG1-CD1 4.14Å; I193-I266 HydrophobicContact CD1-CD1 4.26Å; I203-I266 HydrophobicContact CD1-CB 4.46Å; I203-I266 HydrophobicContact CD1-CD1 3.6Å; I203-I266 HydrophobicContact CD1-CG1 3.94Å; I203-I266 HydrophobicContact CD1-CG2 3.67Å; I203-I266 HydrophobicContact CG1-CD1 4.28Å; D249-I266 WeakPolarHBondContact O-CB 3.3Å; D249-I266 PolarHBondContact O-N 2.98Å; V251-I266 HydrophobicContact CG2-CD1 3.37Å; V251-I266 HydrophobicContact CG2-CG1 3.98Å; I266-I268 HydrophobicContact CG2-CD1 4.47Å; I266-I268 HydrophobicContact CG2-CG1 4Å; I266-V274 HydrophobicContact CG2-CG1 3.75Å
267H89.1Confident87.5Confident47 Ų4741.2 Ų41.222%0.21822%0.222CC..EExtended strand (participates in β ladder)trans-95.8124.5173.4-177.153.8000110V274 S275 P328H267-V274 WeakPolarHBondContact O-CA 3.43Å; H267-S275 PolarHBondContact N-O 2.71Å; H267-S275 PolarHBondContact O-N 3.29Å; H267-P328 VanDerWaalsContact CE1-CB 3.49Å; H267-P328 WeakPolarHBondContact CE1-CB 3.43Å
268I88.6Confident88.1Confident49 Ų4942 Ų4225%0.25123%0.227SC..EExtended strand (participates in β ladder)trans-115.5120.8176.2-54.3173.7000107.1I186 T189 Y191 I266 V273 V274I186-I268 HydrophobicContact CG2-CD1 4.31Å; T189-I268 HydrophobicContact CG2-CD1 3.82Å; Y191-I268 HydrophobicContact CD2-CD1 3.79Å; Y191-I268 HydrophobicContact CE2-CD1 4.03Å; Y191-I268 HydrophobicContact CE2-CG2 3.98Å; I266-I268 HydrophobicContact CG2-CD1 4.47Å; I266-I268 HydrophobicContact CG2-CG1 4Å; I268-V273 WeakPolarHBondContact CA-O 3.3Å; I268-V274 HydrophobicContact CG1-CG2 4.37Å
269T85.5Confident88.6Confident45 Ų4545.6 Ų45.628%0.27624%0.242SC..  trans-80.5167.8176.868.80000111.4D271 E272 V273T269-D271 PolarHBondContact O-N 2.8Å; T269-D271 PolarHBondContact OG1-N 2.87Å; T269-E272 WeakPolarHBondContact O-CA 3.3Å; T269-E272 PolarHBondContact O-N 3.24Å; T269-V273 HydrophobicContact CG2-CB 4.21Å; T269-V273 PolarHBondContact N-O 3.49Å; T269-V273 VanDerWaalsContact OG1-CB 3.29Å; T269-V273 WeakPolarHBondContact OG1-CB 3.19Å; T269-V273 PolarHBondContact OG1-N 3.25Å
270E80.8Confident89Confident198 Ų19846 Ų4693%0.92525%0.246SC*.THydrogen-bonded Turntrans-59.1-31.6172.4-64.9-178.1177.200112.4E272E270-E272 PolarHBondContact O-N 2.75Å
271D81.8Confident89.2Confident143 Ų14349.1 Ų49.177%0.76526%0.26SS*.THydrogen-bonded Turntrans-79.516173.8-60.7-44.4000113.3T269 V273T269-D271 PolarHBondContact O-N 2.8Å; T269-D271 PolarHBondContact OG1-N 2.87Å; D271-V273 HydrophobicContact CB-CG2 4.22Å; D271-V273 PolarHBondContact O-N 3.06Å; D271-V273 VanDerWaalsContact O-N 3.09Å
272E82.1Confident89.2Confident120 Ų12050.2 Ų50.256%0.56127%0.266SS*.  trans60.418-179-68.9-169.5165.600114.8Y191 T269 E270 V274Y191-E272 VanDerWaalsContact OH-CB 3.24Å; Y191-E272 WeakPolarHBondContact OH-CB 3.35Å; Y191-E272 VanDerWaalsContact OH-CG 3.25Å; Y191-E272 WeakPolarHBondContact OH-CG 3.15Å; Y191-E272 PolarHBondContact OH-OE2 2.87Å; T269-E272 WeakPolarHBondContact O-CA 3.3Å; T269-E272 PolarHBondContact O-N 3.24Å; E270-E272 PolarHBondContact O-N 2.75Å; E272-V274 PolarHBondContact O-N 3.47Å
273V83.4Confident89.1Confident87 Ų8751 Ų5153%0.52727%0.272SS..  trans-77123.9176.3-177.30000109.1I268 T269 D271I268-V273 WeakPolarHBondContact CA-O 3.3Å; T269-V273 HydrophobicContact CG2-CB 4.21Å; T269-V273 PolarHBondContact N-O 3.49Å; T269-V273 VanDerWaalsContact OG1-CB 3.29Å; T269-V273 WeakPolarHBondContact OG1-CB 3.19Å; T269-V273 PolarHBondContact OG1-N 3.25Å; D271-V273 HydrophobicContact CB-CG2 4.22Å; D271-V273 PolarHBondContact O-N 3.06Å; D271-V273 VanDerWaalsContact O-N 3.09Å
274V90Very high88.8Confident11 Ų1151 Ų517%0.06727%0.272CS..EExtended strand (participates in β ladder)trans-100.3124.4-178.1-177.20000110.4Y191 I203 L212 I266 H267 I268 E272Y191-V274 HydrophobicContact CD2-CG2 4.19Å; Y191-V274 HydrophobicContact CE2-CG2 3.96Å; I203-V274 HydrophobicContact CB-CG1 4.21Å; I203-V274 HydrophobicContact CD1-CG1 3.36Å; I203-V274 HydrophobicContact CG1-CG1 4.38Å; I203-V274 HydrophobicContact CG2-CG1 4.05Å; I203-V274 HydrophobicContact CG2-CG2 4.44Å; L212-V274 HydrophobicContact CB-CB 4.29Å; L212-V274 HydrophobicContact CB-CG2 4.13Å; L212-V274 HydrophobicContact CD1-CG2 3.74Å; I266-V274 HydrophobicContact CG2-CG1 3.75Å; H267-V274 WeakPolarHBondContact O-CA 3.43Å; I268-V274 HydrophobicContact CG1-CG2 4.37Å; E272-V274 PolarHBondContact O-N 3.47Å
275S90.9Very high88.6Confident48 Ų4858.1 Ų58.134%0.33631%0.305SS..EExtended strand (participates in β ladder)trans-132155.2176.964.70000112.4H267H267-S275 PolarHBondContact N-O 2.71Å; H267-S275 PolarHBondContact O-N 3.29Å
276W90.6Very high88.2Confident45 Ų4560.9 Ų60.917%0.1732%0.32CS..EExtended strand (participates in β ladder)trans-93.7107.8-177.2-62.495.3000109I193 M201 I203 S213 Y215 F264I193-W276 HydrophobicContact CD1-CH2 4.17Å; I193-W276 HydrophobicContact CD1-CZ3 4.35Å; M201-W276 HydrophobicContact CB-CH2 3.77Å; M201-W276 HydrophobicContact CB-CZ3 4.27Å; M201-W276 HydrophobicContact CE-CZ3 4.34Å; I203-W276 HydrophobicContact CD1-CH2 3.71Å; I203-W276 HydrophobicContact CD1-CZ2 3.66Å; I203-W276 HydrophobicContact CD1-CZ3 4.19Å; I203-W276 HydrophobicContact CG1-CH2 3.8Å; I203-W276 HydrophobicContact CG1-CZ2 3.82Å; S213-W276 VanDerWaalsContact OG-CD1 3.29Å; S213-W276 PolarHBondContact OG-NE1 3.42Å; Y215-W276 VanDerWaalsContact CB-CE2 3.44Å; Y215-W276 HydrophobicContact CD2-CB 4.36Å; Y215-W276 HydrophobicContact CD2-CD2 4.37Å; Y215-W276 HydrophobicContact CD2-CG 4.18Å; Y215-W276 HydrophobicContact CG-CD2 4.15Å; Y215-W276 HydrophobicContact CG-CE3 4.26Å; Y215-W276 HydrophobicContact CG-CG 4.44Å; F264-W276 AromaticContact CD1-CE3 3.81Å; F264-W276 HydrophobicContact CD1-CE3 3.81Å; F264-W276 HydrophobicContact CE1-CB 3.49Å; F264-W276 VanDerWaalsContact CE1-CB 3.49Å; F264-W276 HydrophobicContact CE1-CD2 4.27Å; F264-W276 AromaticContact CE1-CE3 3.66Å; F264-W276 HydrophobicContact CE1-CE3 3.66Å; F264-W276 HydrophobicContact CE1-CG 4.27Å; F264-W276 HydrophobicContact CG-CE3 4.41Å; F264-W276 HydrophobicContact CZ-CB 3.63Å; F264-W276 HydrophobicContact CZ-CE3 4.06Å; F264-W276 HydrophobicContact CZ-CG 4.41Å
277G88.3Confident87.8Confident28 Ų2865 Ų6529%0.28934%0.338SS..EExtended strand (participates in β ladder)trans-88-139.2-176.200000114.8H265H265-G277 WeakPolarHBondContact O-CA 3.31Å; H265-G277 PolarHBondContact O-N 3.38Å
278S89.2Confident87.5Confident38 Ų3863.4 Ų63.427%0.26633%0.331SS..EExtended strand (participates in β ladder)trans-66.4151.3-175.570.10000112.6H265 C330 V332H265-S278 PolarHBondContact N-O 3.03Å; S278-C330 WeakPolarHBondContact CB-O 3.36Å; S278-C330 PolarHBondContact OG-O 2.66Å; S278-V332 PolarHBondContact OG-N 3.17Å
279K91.5Very high87.3Confident87 Ų8761.9 Ų61.938%0.37832%0.324SS..EExtended strand (participates in β ladder)trans-133.3142.7-173.5-26.6178.5-170.8-156.50109.1Y215 A263 F264 F281Y215-K279 VanDerWaalsContact CZ-NZ 3.29Å; Y215-K279 PolarHBondContact OH-NZ 2.81Å; A263-K279 WeakPolarHBondContact O-CA 3.22Å; F264-K279 HydrophobicContact CD2-CB 4.19Å; F264-K279 HydrophobicContact CD2-CD 4.16Å; F264-K279 HydrophobicContact CD2-CG 3.96Å; F264-K279 HydrophobicContact CE1-CG 4.34Å; F264-K279 HydrophobicContact CE2-CB 4.22Å; F264-K279 HydrophobicContact CE2-CD 3.37Å; F264-K279 HydrophobicContact CE2-CG 3.51Å; F264-K279 HydrophobicContact CZ-CD 3.73Å; F264-K279 HydrophobicContact CZ-CG 3.69Å; K279-F281 HydrophobicContact CB-CE2 4.36Å
280A92.9Very high87.4Confident12 Ų1260 Ų6010%0.09931%0.312CS..EExtended strand (participates in β ladder)trans-139139.7172.800000110.9M262 A263 V332 W334M262-A280 WeakPolarHBondContact CA-O 3.45Å; A263-A280 PolarHBondContact N-O 3.03Å; A263-A280 PolarHBondContact O-N 3.44Å; A280-V332 HydrophobicContact CB-CG1 4.4Å; A280-V332 WeakPolarHBondContact CB-O 3.5Å; A280-W334 PolarHBondContact O-NE1 2.91Å
281F93Very high87.7Confident67 Ų6751.6 Ų51.629%0.29427%0.274SS..EExtended strand (participates in β ladder)trans-118145.6177.5-56-85.4000109.4L222 P223 V260 L261 M262 K279L222-F281 HydrophobicContact CD2-CD1 4.37Å; L222-F281 HydrophobicContact CD2-CE1 3.98Å; P223-F281 HydrophobicContact CG-CB 4.34Å; V260-F281 HydrophobicContact CG1-CB 4.15Å; V260-F281 HydrophobicContact CG1-CD1 3.77Å; V260-F281 HydrophobicContact CG1-CG 4.44Å; L261-F281 WeakPolarHBondContact O-CA 3.31Å; M262-F281 HydrophobicContact CB-CD1 3.99Å; M262-F281 HydrophobicContact CB-CE1 4.04Å; M262-F281 HydrophobicContact CG-CD1 3.9Å; M262-F281 HydrophobicContact CG-CE1 3.57Å; M262-F281 HydrophobicContact CG-CZ 4.3Å; M262-F281 HydrophobicContact SD-CD1 4.33Å; M262-F281 HydrophobicContact SD-CE1 3.44Å; M262-F281 WeakPolarHBondContact SD-CE1 3.36Å; M262-F281 HydrophobicContact SD-CZ 3.97Å; K279-F281 HydrophobicContact CB-CE2 4.36Å
282T93.3Very high88.1Confident22 Ų2244.8 Ų44.814%0.13524%0.238CC..EExtended strand (participates in β ladder)trans-145.4162.9168.6-170.20000109.4V260 L261 W317 W334V260-T282 WeakPolarHBondContact CA-O 3.34Å; L261-T282 HydrophobicContact CB-CG2 3.81Å; L261-T282 HydrophobicContact CD2-CG2 4.1Å; L261-T282 HydrophobicContact CG-CG2 4.4Å; L261-T282 PolarHBondContact N-O 2.99Å; L261-T282 PolarHBondContact O-N 3.3Å; T282-W317 HydrophobicContact CG2-CG 4.04Å; T282-W317 PolarHBondContact OG1-NE1 3.35Å; T282-W334 HydrophobicContact CG2-CB 3.99Å; T282-W334 HydrophobicContact CG2-CD2 3.6Å; T282-W334 HydrophobicContact CG2-CE3 4.23Å; T282-W334 HydrophobicContact CG2-CG 3.47Å; T282-W334 VanDerWaalsContact CG2-CG 3.47Å
283S91.2Very high88.7Confident17 Ų1739 Ų3912%0.11921%0.211CC..EExtended strand (participates in β ladder)trans-145.1173.2176.571.90000109.1P259 K287P259-S283 WeakPolarHBondContact O-CB 3.5Å; S283-K287 PolarHBondContact OG-NZ 2.82Å
284T88.9Confident89.1Confident0 Ų034.9 Ų34.90%019%0.186CC..  trans-67.9159.3162.367.10000110.3D286 K287 M288 C306 Y315 W317T284-D286 VanDerWaalsContact C-N 3.33Å; T284-D286 WeakPolarHBondContact CB-OD1 3.36Å; T284-D286 PolarHBondContact OG1-OD1 3.35Å; T284-K287 WeakPolarHBondContact O-CD 3.42Å; T284-K287 PolarHBondContact O-N 2.81Å; T284-K287 WeakPolarHBondContact OG1-CA 3.34Å; T284-K287 PolarHBondContact OG1-N 3.3Å; T284-M288 PolarHBondContact OG1-N 3.31Å; T284-C306 WeakPolarHBondContact CG2-SG 3.37Å; T284-Y315 HydrophobicContact CG2-CD1 4.01Å; T284-Y315 HydrophobicContact CG2-CD2 3.46Å; T284-Y315 VanDerWaalsContact CG2-CD2 3.46Å; T284-Y315 HydrophobicContact CG2-CE1 4.03Å; T284-Y315 HydrophobicContact CG2-CE2 3.48Å; T284-Y315 VanDerWaalsContact CG2-CE2 3.48Å; T284-Y315 HydrophobicContact CG2-CG 3.75Å; T284-W317 HydrophobicContact CG2-CH2 4Å; T284-W317 HydrophobicContact CG2-CZ2 3.93Å
285E85.2Confident89.2Confident150 Ų15035.6 Ų35.670%0.70119%0.189SC*.THydrogen-bonded Turntrans-65.5-39.5176.4-64.8-175.8161.500111.6K287E285-K287 VanDerWaalsContact C-N 3.32Å; E285-K287 PolarHBondContact O-N 2.91Å
286D83.2Confident89Confident62 Ų6233.5 Ų33.533%0.33217%0.174SC..THydrogen-bonded Turntrans-84.90.3-17961.95.6000114.3T284 M288 R313 Y315T284-D286 VanDerWaalsContact C-N 3.33Å; T284-D286 WeakPolarHBondContact CB-OD1 3.36Å; T284-D286 PolarHBondContact OG1-OD1 3.35Å; D286-M288 HydrophobicContact CB-CG 4.49Å; D286-M288 VanDerWaalsContact CG-CG 3.47Å; D286-M288 PolarHBondContact O-N 3.42Å; D286-M288 WeakPolarHBondContact OD1-CB 3.48Å; D286-M288 WeakPolarHBondContact OD1-CG 3.29Å; D286-M288 PolarHBondContact OD1-N 3.38Å; D286-M288 VanDerWaalsContact OD1-N 3.09Å; D286-M288 WeakPolarHBondContact OD2-CG 3.37Å; D286-R313 IonicContact OD2-CZ 3.88Å; D286-R313 IonicContact OD2-NH1 2.69Å; D286-R313 PolarHBondContact OD2-NH1 2.84Å; D286-Y315 PolarHBondContact OD2-OH 3.44Å
287K83.9Confident88.2Confident90 Ų9034.5 Ų34.539%0.39119%0.189SC..  trans56.628.3-177.9-48.3-56.2-174.2171.50114.3L225 P259 S283 T284 E285L225-K287 HydrophobicContact CD1-CD 4.12Å; L225-K287 HydrophobicContact CD2-CD 3.47Å; L225-K287 VanDerWaalsContact CD2-CD 3.47Å; L225-K287 VanDerWaalsContact CD2-CE 3.44Å; L225-K287 HydrophobicContact CD2-CG 3.97Å; L225-K287 HydrophobicContact CG-CD 4.39Å; P259-K287 HydrophobicContact CG-CB 4.46Å; P259-K287 WeakPolarHBondContact CG-O 3.24Å; S283-K287 PolarHBondContact OG-NZ 2.82Å; T284-K287 WeakPolarHBondContact O-CD 3.42Å; T284-K287 PolarHBondContact O-N 2.81Å; T284-K287 WeakPolarHBondContact OG1-CA 3.34Å; T284-K287 PolarHBondContact OG1-N 3.3Å; E285-K287 VanDerWaalsContact C-N 3.32Å; E285-K287 PolarHBondContact O-N 2.91Å
288M84.1Confident87.6Confident12 Ų1238.3 Ų38.36%0.05920%0.202CC..  trans-60.7141.5172.5-78-175.874.300112.5P259 T284 D286 L290 C306 T308 S311 R313P259-M288 WeakPolarHBondContact CB-O 3.42Å; T284-M288 PolarHBondContact OG1-N 3.31Å; D286-M288 HydrophobicContact CB-CG 4.49Å; D286-M288 VanDerWaalsContact CG-CG 3.47Å; D286-M288 PolarHBondContact O-N 3.42Å; D286-M288 WeakPolarHBondContact OD1-CB 3.48Å; D286-M288 WeakPolarHBondContact OD1-CG 3.29Å; D286-M288 PolarHBondContact OD1-N 3.38Å; D286-M288 VanDerWaalsContact OD1-N 3.09Å; D286-M288 WeakPolarHBondContact OD2-CG 3.37Å; M288-L290 PolarHBondContact O-N 2.86Å; M288-C306 HydrophobicContact CB-CB 3.87Å; M288-C306 HydrophobicContact CE-CB 4.3Å; M288-T308 HydrophobicContact CE-CG2 3.92Å; M288-T308 HydrophobicContact CG-CG2 4.14Å; M288-S311 WeakPolarHBondContact CE-O 3.46Å; M288-R313 HydrophobicContact SD-CG 4.35Å
289P83.7Confident87.3Confident18 Ų1838.6 Ų38.612%0.11720%0.201CC..  trans-61.4130.5178.929-39.4000112.7L231 T291 C306 S307 T308L231-P289 HydrophobicContact CD1-CB 3.95Å; L231-P289 HydrophobicContact CD1-CG 4.41Å; L231-P289 HydrophobicContact CD2-CB 4.17Å; L231-P289 HydrophobicContact CD2-CG 3.96Å; P289-T291 PolarHBondContact O-N 3.28Å; P289-C306 VanDerWaalsContact O-CA 3.23Å; P289-C306 WeakPolarHBondContact O-CA 3.46Å; P289-S307 WeakPolarHBondContact CG-O 3.5Å; P289-S307 PolarHBondContact O-N 2.88Å; P289-T308 HydrophobicContact CG-CG2 4.33Å
290L88.3Confident87.1Confident6 Ų636.9 Ų36.93%0.03120%0.196CC..EExtended strand (participates in β ladder)trans-80.1106.4172.3-75166.5000110C254 L261 M288 I293 C306 W317C254-L290 HydrophobicContact CB-CB 4.36Å; C254-L290 HydrophobicContact CB-CD1 4.16Å; L261-L290 HydrophobicContact CB-CD1 4.25Å; M288-L290 PolarHBondContact O-N 2.86Å; L290-I293 HydrophobicContact CD2-CG2 4.37Å; L290-C306 WeakPolarHBondContact CD2-SG 3.43Å; L290-W317 HydrophobicContact CD2-CH2 3.89Å; L290-W317 HydrophobicContact CD2-CZ3 4.33Å
291T86.6Confident87Confident20 Ų2038.6 Ų38.612%0.12320%0.2CC..EExtended strand (participates in β ladder)trans-89.3-24.5-177.162.60000113.9P289 L305 S355P289-T291 PolarHBondContact O-N 3.28Å; T291-L305 PolarHBondContact N-O 2.91Å; T291-L305 WeakPolarHBondContact OG1-CG 3.27Å; T291-L305 PolarHBondContact OG1-O 2.98Å; T291-S355 PolarHBondContact O-OG 3.41Å
292D90.6Very high87Confident0 Ų035.4 Ų35.40%019%0.186CC..EExtended strand (participates in β ladder)trans-160.8157.6174.6-148.8-10.2000110.1M1 L2 R243 L305M1-D292 WeakPolarHBondContact CA-OD2 3.32Å; L2-D292 HydrophobicContact CB-CB 4.07Å; L2-D292 PolarHBondContact N-OD2 2.96Å; R243-D292 WeakPolarHBondContact CG-OD1 3.32Å; R243-D292 IonicContact CZ-OD1 3.3Å; R243-D292 VanDerWaalsContact CZ-OD1 3.3Å; R243-D292 IonicContact CZ-OD2 3.99Å; R243-D292 IonicContact NE-OD1 2.66Å; R243-D292 PolarHBondContact NE-OD1 2.9Å; R243-D292 IonicContact NE-OD2 3.97Å; R243-D292 IonicContact NH2-OD1 3.09Å; R243-D292 PolarHBondContact NH2-OD1 2.86Å; R243-D292 VanDerWaalsContact NH2-OD1 3.09Å; R243-D292 IonicContact NH2-OD2 3.07Å; R243-D292 PolarHBondContact NH2-OD2 3.43Å; D292-L305 HydrophobicContact CB-CB 4.29Å; D292-L305 HydrophobicContact CB-CD2 4.38Å; D292-L305 PolarHBondContact O-N 2.89Å
293I93.6Very high87Confident0 Ų034.4 Ų34.40%018%0.179CC..EExtended strand (participates in β ladder)trans-137154.2172.756.5162.8000110.8R243 Y245 C254 L261 L290 I302 I303R243-I293 HydrophobicContact CB-CD1 3.89Å; R243-I293 HydrophobicContact CB-CG1 3.43Å; R243-I293 VanDerWaalsContact CB-CG1 3.43Å; R243-I293 HydrophobicContact CG-CG1 3.97Å; Y245-I293 HydrophobicContact CD2-CD1 4.04Å; Y245-I293 HydrophobicContact CD2-CG1 4.36Å; Y245-I293 HydrophobicContact CE2-CD1 4.16Å; Y245-I293 HydrophobicContact CE2-CG1 3.96Å; Y245-I293 WeakPolarHBondContact CE2-O 3.38Å; Y245-I293 PolarHBondContact OH-O 2.93Å; C254-I293 HydrophobicContact CB-CD1 4.18Å; C254-I293 HydrophobicContact CB-CG1 4.47Å; C254-I293 HydrophobicContact CB-CG2 4.12Å; L261-I293 HydrophobicContact CD1-CD1 3.86Å; L261-I293 HydrophobicContact CD1-CG2 4.25Å; L290-I293 HydrophobicContact CD2-CG2 4.37Å; I293-I302 HydrophobicContact CB-CG2 4.03Å; I293-I302 HydrophobicContact CG2-CG2 4.22Å; I293-I303 CarbonylContact C-O 3.56Å; I293-I303 WeakPolarHBondContact CA-O 3.38Å
294A93Very high87Confident0 Ų033.6 Ų33.60%017%0.174CC..EExtended strand (participates in β ladder)trans-138.4143.5173.500000111.6L2 A4 I302 I303L2-A294 HydrophobicContact CB-CB 4.23Å; L2-A294 HydrophobicContact CD2-CB 3.75Å; L2-A294 HydrophobicContact CG-CB 3.59Å; A4-A294 HydrophobicContact CB-CB 3.75Å; A294-I302 WeakPolarHBondContact O-CA 3.33Å; A294-I303 PolarHBondContact N-O 3.31Å; A294-I303 PolarHBondContact O-N 3.15Å
295L91.7Very high87.1Confident25 Ų2533.6 Ų33.613%0.13117%0.174CC..EExtended strand (participates in β ladder)trans-95.3120.5178.1170.561.7000110.9A4 Y245 I247 I302A4-L295 WeakPolarHBondContact CB-O 3.43Å; Y245-L295 HydrophobicContact CD1-CB 3.96Å; Y245-L295 HydrophobicContact CD1-CD2 4.46Å; Y245-L295 HydrophobicContact CD2-CB 4.08Å; Y245-L295 HydrophobicContact CE1-CB 4.36Å; Y245-L295 HydrophobicContact CE2-CB 4.46Å; Y245-L295 HydrophobicContact CG-CB 3.81Å; Y245-L295 HydrophobicContact CG-CD2 4.38Å; I247-L295 HydrophobicContact CD1-CD1 3.49Å; I247-L295 VanDerWaalsContact CD1-CD1 3.49Å; I247-L295 HydrophobicContact CD1-CD2 4.21Å; I247-L295 HydrophobicContact CG1-CD1 3.84Å; I247-L295 HydrophobicContact CG1-CD2 3.59Å; I247-L295 HydrophobicContact CG1-CG 4.38Å; L295-I302 HydrophobicContact CB-CD1 4.01Å; L295-I302 HydrophobicContact CD1-CD1 3.66Å; L295-I302 HydrophobicContact CG-CD1 4.43Å
296C87.2Confident87.2Confident4 Ų426.4 Ų26.43%0.02714%0.14CC..EExtended strand (participates in β ladder)trans-89.3100165.5-58.80000108.5V8 N298 N300 R301V8-C296 VanDerWaalsContact CG2-SG 3.53Å; C296-N298 VanDerWaalsContact C-N 3.25Å; C296-N298 PolarHBondContact O-N 2.85Å; C296-N300 PolarHBondContact O-N 2.78Å; C296-R301 HydrophobicContact CB-CB 4.24Å; C296-R301 WeakPolarHBondContact CB-O 3.21Å; C296-R301 PolarHBondContact N-O 3.01Å; C296-R301 PolarHBondContact O-N 3.04Å
297S73.3Confident87.2Confident67 Ų6723.7 Ų23.747%0.46913%0.126SC..THydrogen-bonded Turntrans-66-23-170.154.20000114.5D299S297-D299 VanDerWaalsContact C-N 3.31Å; S297-D299 PolarHBondContact O-N 2.83Å
298N76.1Confident86.8Confident108 Ų10821.1 Ų21.158%0.57812%0.118SC*.THydrogen-bonded Turntrans-65.2-28.8-175.5-67.7-15.4000114.4C296C296-N298 VanDerWaalsContact C-N 3.25Å; C296-N298 PolarHBondContact O-N 2.85Å
299D82.2Confident86.1Confident44 Ų4424 Ų2424%0.23515%0.151CC..THydrogen-bonded Turntrans-141.623.1-173.965.7-11.4000114.1S297 R301S297-D299 VanDerWaalsContact C-N 3.31Å; S297-D299 PolarHBondContact O-N 2.83Å; D299-R301 PolarHBondContact O-N 2.87Å; D299-R301 WeakPolarHBondContact OD1-CB 3.17Å; D299-R301 IonicContact OD1-NH1 3.25Å; D299-R301 IonicContact OD2-CZ 2.83Å; D299-R301 VanDerWaalsContact OD2-CZ 3.25Å; D299-R301 IonicContact OD2-NH1 2.64Å; D299-R301 PolarHBondContact OD2-NH1 2.67Å; D299-R301 IonicContact OD2-NH2 3.12Å
300N87.1Confident85.7Confident51 Ų5129.2 Ų29.227%0.27318%0.183SC..THydrogen-bonded Turntrans51.438.4-178.6-59.9-20.3000112.6I247 C296 L319I247-N300 WeakPolarHBondContact CG2-OD1 3.49Å; C296-N300 PolarHBondContact O-N 2.78Å; N300-L319 HydrophobicContact CB-CB 4.28Å; N300-L319 VanDerWaalsContact O-CB 3.3Å; N300-L319 WeakPolarHBondContact O-CB 3.31Å; N300-L319 PolarHBondContact O-N 3.49Å
301R91.1Very high85.4Confident48 Ų4830.5 Ų30.518%0.18119%0.192CC..EExtended strand (participates in β ladder)trans-98.3135.4-179.5-175.5-179.4-86135.21.1110.5L21 C296 D299 I303 S316 W317L21-R301 VanDerWaalsContact CD1-CD 3.41Å; L21-R301 HydrophobicContact CD1-CG 4.49Å; C296-R301 HydrophobicContact CB-CB 4.24Å; C296-R301 WeakPolarHBondContact CB-O 3.21Å; C296-R301 PolarHBondContact N-O 3.01Å; C296-R301 PolarHBondContact O-N 3.04Å; D299-R301 PolarHBondContact O-N 2.87Å; D299-R301 WeakPolarHBondContact OD1-CB 3.17Å; D299-R301 IonicContact OD1-NH1 3.25Å; D299-R301 IonicContact OD2-CZ 2.83Å; D299-R301 VanDerWaalsContact OD2-CZ 3.25Å; D299-R301 IonicContact OD2-NH1 2.64Å; D299-R301 PolarHBondContact OD2-NH1 2.67Å; D299-R301 IonicContact OD2-NH2 3.12Å; R301-I303 HydrophobicContact CG-CD1 4.06Å; R301-S316 WeakPolarHBondContact CD-OG 3.46Å; R301-S316 WeakPolarHBondContact CG-OG 3.47Å; R301-S316 PolarHBondContact NE-OG 2.87Å; R301-S316 VanDerWaalsContact NE-OG 3.15Å; R301-W317 CarbonylContact C-O 3.58Å; R301-W317 VanDerWaalsContact CA-O 3.3Å; R301-W317 WeakPolarHBondContact CA-O 3.47Å; R301-W317 WeakPolarHBondContact CG-O 3.41Å
302I93.4Very high85.4Confident0 Ų030.3 Ų30.30%019%0.191CC..EExtended strand (participates in β ladder)trans-103.9130.6171.7-56.9-63.9000108.5V252 L261 I293 A294 L295 S316 W317 W334V252-I302 HydrophobicContact CB-CD1 4.41Å; V252-I302 HydrophobicContact CG1-CD1 3.98Å; V252-I302 HydrophobicContact CG1-CG1 3.98Å; L261-I302 HydrophobicContact CD1-CG2 4.17Å; L261-I302 HydrophobicContact CD2-CB 4Å; L261-I302 HydrophobicContact CD2-CG1 4.31Å; L261-I302 HydrophobicContact CD2-CG2 3.81Å; I293-I302 HydrophobicContact CB-CG2 4.03Å; I293-I302 HydrophobicContact CG2-CG2 4.22Å; A294-I302 WeakPolarHBondContact O-CA 3.33Å; L295-I302 HydrophobicContact CB-CD1 4.01Å; L295-I302 HydrophobicContact CD1-CD1 3.66Å; L295-I302 HydrophobicContact CG-CD1 4.43Å; I302-S316 WeakPolarHBondContact O-CA 3.33Å; I302-W317 PolarHBondContact N-O 2.87Å; I302-W317 PolarHBondContact O-N 3.23Å; I302-W334 HydrophobicContact CB-CH2 4.46Å; I302-W334 HydrophobicContact CB-CZ3 4.38Å; I302-W334 HydrophobicContact CG1-CH2 3.77Å; I302-W334 HydrophobicContact CG1-CZ3 3.94Å
303I92.1Very high85.3Confident0 Ų035 Ų350%021%0.208CC..EExtended strand (participates in β ladder)trans-101.9131.5167.9-52.3-57.3000107.8L2 V8 W19 L21 I293 A294 R301 L314 Y315L2-I303 HydrophobicContact CD2-CB 3.97Å; L2-I303 HydrophobicContact CD2-CG2 3.81Å; L2-I303 VanDerWaalsContact CD2-O 3.22Å; L2-I303 WeakPolarHBondContact CD2-O 3.47Å; V8-I303 HydrophobicContact CG1-CB 4.38Å; V8-I303 HydrophobicContact CG1-CG1 4.34Å; V8-I303 HydrophobicContact CG1-CG2 4.33Å; V8-I303 HydrophobicContact CG2-CG1 3.87Å; W19-I303 HydrophobicContact CZ2-CG2 4.37Å; L21-I303 HydrophobicContact CD1-CD1 4.01Å; L21-I303 HydrophobicContact CD2-CD1 3.69Å; L21-I303 HydrophobicContact CD2-CG1 4.33Å; L21-I303 HydrophobicContact CG-CD1 4.5Å; I293-I303 CarbonylContact C-O 3.56Å; I293-I303 WeakPolarHBondContact CA-O 3.38Å; A294-I303 PolarHBondContact N-O 3.31Å; A294-I303 PolarHBondContact O-N 3.15Å; R301-I303 HydrophobicContact CG-CD1 4.06Å; I303-L314 HydrophobicContact CG2-CD2 3.93Å; I303-Y315 CarbonylContact C-O 3.58Å; I303-Y315 VanDerWaalsContact CA-O 3.27Å; I303-Y315 WeakPolarHBondContact CA-O 3.23Å
304G92Very high85.1Confident0 Ų035 Ų350%021%0.209CC..EExtended strand (participates in β ladder)trans-117.2132.8175.700000111L314 Y315G304-L314 WeakPolarHBondContact O-CA 3.34Å; G304-Y315 PolarHBondContact N-O 2.74Å; G304-Y315 PolarHBondContact O-N 2.75Å
305L90.3Very high85Confident0 Ų035.2 Ų35.20%021%0.209CC..EExtended strand (participates in β ladder)trans-92111.7172.1177.466.4000109L2 L10 T291 D292 V312 L314 V351L2-L305 HydrophobicContact CD2-CB 4.4Å; L10-L305 HydrophobicContact CD1-CD1 3.98Å; L10-L305 HydrophobicContact CD1-CD2 3.71Å; L10-L305 HydrophobicContact CD1-CG 4.4Å; T291-L305 PolarHBondContact N-O 2.91Å; T291-L305 WeakPolarHBondContact OG1-CG 3.27Å; T291-L305 PolarHBondContact OG1-O 2.98Å; D292-L305 HydrophobicContact CB-CB 4.29Å; D292-L305 HydrophobicContact CB-CD2 4.38Å; D292-L305 PolarHBondContact O-N 2.89Å; L305-V312 HydrophobicContact CD1-CG1 3.74Å; L305-L314 HydrophobicContact CB-CD2 4.1Å; L305-L314 HydrophobicContact CD1-CD2 3.88Å; L305-L314 HydrophobicContact CD1-CG 4.4Å; L305-V351 HydrophobicContact CD1-CG2 4.49Å; L305-V351 HydrophobicContact CD2-CG1 3.98Å
306C88.2Confident85Confident0 Ų034.4 Ų34.40%021%0.206CC..EExtended strand (participates in β ladder)trans-103132.4178.9-58.90000110T284 M288 P289 L290 V312 R313 Y315T284-C306 WeakPolarHBondContact CG2-SG 3.37Å; M288-C306 HydrophobicContact CB-CB 3.87Å; M288-C306 HydrophobicContact CE-CB 4.3Å; P289-C306 VanDerWaalsContact O-CA 3.23Å; P289-C306 WeakPolarHBondContact O-CA 3.46Å; L290-C306 WeakPolarHBondContact CD2-SG 3.43Å; C306-V312 CarbonylContact O-C 3.59Å; C306-V312 VanDerWaalsContact O-CA 3.32Å; C306-V312 WeakPolarHBondContact O-CA 3.44Å; C306-R313 PolarHBondContact N-O 3.26Å; C306-R313 PolarHBondContact O-N 2.79Å; C306-Y315 HydrophobicContact CB-CD2 4.33Å
307S83.7Confident85.3Confident5 Ų534.2 Ų34.24%0.03521%0.205CC..EExtended strand (participates in β ladder)trans-148.7119.3178.7173.60000113.4P289 S311 V353P289-S307 WeakPolarHBondContact CG-O 3.5Å; P289-S307 PolarHBondContact O-N 2.88Å; S307-S311 CarbonylContact C-O 3.54Å; S307-S311 VanDerWaalsContact CA-O 3.24Å; S307-S311 WeakPolarHBondContact CA-O 3.45Å; S307-V353 WeakPolarHBondContact OG-CG2 3.36Å
308T74.3Confident86.3Confident36 Ų3635.4 Ų35.422%0.22120%0.201CC..EExtended strand (participates in β ladder)trans-91.9154.315662.80000106.8M288 P289 T310 S311M288-T308 HydrophobicContact CE-CG2 3.92Å; M288-T308 HydrophobicContact CG-CG2 4.14Å; P289-T308 HydrophobicContact CG-CG2 4.33Å; T308-T310 PolarHBondContact O-N 2.83Å; T308-T310 PolarHBondContact OG1-OG1 2.93Å; T308-S311 PolarHBondContact N-O 2.83Å; T308-S311 CarbonylContact O-C 3.58Å; T308-S311 PolarHBondContact O-N 2.95Å; T308-S311 WeakPolarHBondContact OG1-CB 3.23Å; T308-S311 PolarHBondContact OG1-N 2.81Å
309G69.8Low87.1Confident73 Ų7330.4 Ų30.475%0.75318%0.175SC*.THydrogen-bonded Turntrans-54.3-10.9-178.200000115.7
310T75.8Confident87.6Confident127 Ų12731.2 Ų31.278%0.77918%0.178SC*.THydrogen-bonded Turntrans-114.1-14.1179.254.40000114.8T308T308-T310 PolarHBondContact O-N 2.83Å; T308-T310 PolarHBondContact OG1-OG1 2.93Å
311S81.8Confident87.7Confident33 Ų3330.5 Ų30.523%0.23117%0.174CC..EExtended strand (participates in β ladder)trans-143.1136.3-175.3179.70000110.3M288 S307 T308M288-S311 WeakPolarHBondContact CE-O 3.46Å; S307-S311 CarbonylContact C-O 3.54Å; S307-S311 VanDerWaalsContact CA-O 3.24Å; S307-S311 WeakPolarHBondContact CA-O 3.45Å; T308-S311 PolarHBondContact N-O 2.83Å; T308-S311 CarbonylContact O-C 3.58Å; T308-S311 PolarHBondContact O-N 2.95Å; T308-S311 WeakPolarHBondContact OG1-CB 3.23Å; T308-S311 PolarHBondContact OG1-N 2.81Å
312V86.5Confident87.5Confident16 Ų1632.7 Ų32.710%0.09719%0.186CC..EExtended strand (participates in β ladder)trans-128.8131.2176.4-179.10000107.8L305 C306 L348 V351L305-V312 HydrophobicContact CD1-CG1 3.74Å; C306-V312 CarbonylContact O-C 3.59Å; C306-V312 VanDerWaalsContact O-CA 3.32Å; C306-V312 WeakPolarHBondContact O-CA 3.44Å; V312-L348 HydrophobicContact CB-CB 3.95Å; V312-L348 HydrophobicContact CG1-CB 4.05Å; V312-L348 HydrophobicContact CG1-CD2 4.18Å; V312-L348 WeakPolarHBondContact CG2-O 3.27Å; V312-L348 WeakPolarHBondContact O-CD1 3.48Å; V312-V351 HydrophobicContact CG1-CB 4.17Å; V312-V351 HydrophobicContact CG1-CG1 4.44Å; V312-V351 HydrophobicContact CG1-CG2 4.07Å; V312-V351 HydrophobicContact CG2-CB 4.4Å
313R87.6Confident86.8Confident97 Ų9737.4 Ų37.437%0.36621%0.208SC..EExtended strand (participates in β ladder)trans-138.5154.1-179.6-69.9-176.8176.2149.4-2.3110.6D286 M288 C306 Y315D286-R313 IonicContact OD2-CZ 3.88Å; D286-R313 IonicContact OD2-NH1 2.69Å; D286-R313 PolarHBondContact OD2-NH1 2.84Å; M288-R313 HydrophobicContact SD-CG 4.35Å; C306-R313 PolarHBondContact N-O 3.26Å; C306-R313 PolarHBondContact O-N 2.79Å; R313-Y315 HydrophobicContact CB-CD2 4.26Å; R313-Y315 HydrophobicContact CB-CE2 3.93Å
314L89.7Confident85.8Confident1 Ų141.9 Ų41.91%0.00523%0.232CC..EExtended strand (participates in β ladder)trans-111.6135.2168.2-74.3166.5000109.1L2 L10 W19 I303 G304 L305 V340 I343 L348L2-L314 HydrophobicContact CD1-CD2 4.18Å; L10-L314 HydrophobicContact CD2-CD1 4.49Å; W19-L314 HydrophobicContact CH2-CD1 3.74Å; W19-L314 HydrophobicContact CH2-CD2 4.44Å; W19-L314 HydrophobicContact CZ2-CD1 3.54Å; W19-L314 HydrophobicContact CZ2-CD2 4.43Å; I303-L314 HydrophobicContact CG2-CD2 3.93Å; G304-L314 WeakPolarHBondContact O-CA 3.34Å; L305-L314 HydrophobicContact CB-CD2 4.1Å; L305-L314 HydrophobicContact CD1-CD2 3.88Å; L305-L314 HydrophobicContact CD1-CG 4.4Å; L314-V340 HydrophobicContact CB-CB 3.83Å; L314-V340 HydrophobicContact CB-CG2 4.38Å; L314-V340 PolarHBondContact O-N 2.84Å; L314-I343 HydrophobicContact CD1-CD1 3.32Å; L314-I343 HydrophobicContact CD1-CG1 4.12Å; L314-L348 HydrophobicContact CD1-CD2 4.35Å
315Y91.4Very high84.6Confident5 Ų547 Ų472%0.0228%0.275CS..EExtended strand (participates in β ladder)trans-120.4149.9175-80.9-97.2000109.8T284 D286 I303 G304 C306 R313 W317 P337 Q338 I339T284-Y315 HydrophobicContact CG2-CD1 4.01Å; T284-Y315 HydrophobicContact CG2-CD2 3.46Å; T284-Y315 VanDerWaalsContact CG2-CD2 3.46Å; T284-Y315 HydrophobicContact CG2-CE1 4.03Å; T284-Y315 HydrophobicContact CG2-CE2 3.48Å; T284-Y315 VanDerWaalsContact CG2-CE2 3.48Å; T284-Y315 HydrophobicContact CG2-CG 3.75Å; D286-Y315 PolarHBondContact OD2-OH 3.44Å; I303-Y315 CarbonylContact C-O 3.58Å; I303-Y315 VanDerWaalsContact CA-O 3.27Å; I303-Y315 WeakPolarHBondContact CA-O 3.23Å; G304-Y315 PolarHBondContact N-O 2.74Å; G304-Y315 PolarHBondContact O-N 2.75Å; C306-Y315 HydrophobicContact CB-CD2 4.33Å; R313-Y315 HydrophobicContact CB-CD2 4.26Å; R313-Y315 HydrophobicContact CB-CE2 3.93Å; Y315-W317 HydrophobicContact CD1-CH2 4.43Å; Y315-W317 HydrophobicContact CD1-CZ2 4.32Å; Y315-W317 AromaticContact CG-CH2 3.83Å; Y315-W317 HydrophobicContact CG-CH2 3.83Å; Y315-W317 HydrophobicContact CG-CZ2 4.16Å; Y315-W317 HydrophobicContact CG-CZ3 4.42Å; Y315-W317 WeakPolarHBondContact O-CZ3 3.36Å; Y315-P337 HydrophobicContact CD1-CB 4.02Å; Y315-Q338 CarbonylContact C-O 3.38Å; Y315-Q338 WeakPolarHBondContact CA-O 3.3Å; Y315-I339 HydrophobicContact CD1-CG1 4.21Å; Y315-I339 HydrophobicContact CE1-CD1 4.35Å; Y315-I339 HydrophobicContact CE1-CG1 3.64Å
316S92.1Very high83.2Confident8 Ų853.1 Ų53.16%0.05632%0.316CS..EExtended strand (participates in β ladder)trans-123.1127.6177.9158.20000109.4R301 I302 Q338R301-S316 WeakPolarHBondContact CD-OG 3.46Å; R301-S316 WeakPolarHBondContact CG-OG 3.47Å; R301-S316 PolarHBondContact NE-OG 2.87Å; R301-S316 VanDerWaalsContact NE-OG 3.15Å; I302-S316 WeakPolarHBondContact O-CA 3.33Å; S316-Q338 PolarHBondContact N-O 2.86Å; S316-Q338 PolarHBondContact O-N 2.85Å
317W93.6Very high82Confident0 Ų058.9 Ų58.90%034%0.343CS..EExtended strand (participates in β ladder)trans-121.8132.2172.4-63.7-97.1000109.9L261 T282 T284 L290 R301 I302 Y315 W334 P337L261-W317 HydrophobicContact CD2-CB 4.41Å; L261-W317 HydrophobicContact CD2-CD2 4.22Å; L261-W317 HydrophobicContact CD2-CE3 4.3Å; L261-W317 HydrophobicContact CD2-CG 4.31Å; T282-W317 HydrophobicContact CG2-CG 4.04Å; T282-W317 PolarHBondContact OG1-NE1 3.35Å; T284-W317 HydrophobicContact CG2-CH2 4Å; T284-W317 HydrophobicContact CG2-CZ2 3.93Å; L290-W317 HydrophobicContact CD2-CH2 3.89Å; L290-W317 HydrophobicContact CD2-CZ3 4.33Å; R301-W317 CarbonylContact C-O 3.58Å; R301-W317 VanDerWaalsContact CA-O 3.3Å; R301-W317 WeakPolarHBondContact CA-O 3.47Å; R301-W317 WeakPolarHBondContact CG-O 3.41Å; I302-W317 PolarHBondContact N-O 2.87Å; I302-W317 PolarHBondContact O-N 3.23Å; Y315-W317 HydrophobicContact CD1-CH2 4.43Å; Y315-W317 HydrophobicContact CD1-CZ2 4.32Å; Y315-W317 AromaticContact CG-CH2 3.83Å; Y315-W317 HydrophobicContact CG-CH2 3.83Å; Y315-W317 HydrophobicContact CG-CZ2 4.16Å; Y315-W317 HydrophobicContact CG-CZ3 4.42Å; Y315-W317 WeakPolarHBondContact O-CZ3 3.36Å; W317-W334 HydrophobicContact CB-CE3 3.65Å; W317-W334 HydrophobicContact CB-CZ3 3.79Å; W317-W334 HydrophobicContact CG-CE3 4.4Å; W317-P337 HydrophobicContact CZ2-CB 4.35Å
318K92.8Very high80.9Confident91 Ų9163.4 Ų63.440%0.39637%0.372SS..EExtended strand (participates in β ladder)trans-91.7127.4169-169.8176.8-178.5-178.30109.4D335K318-D335 HydrophobicContact CB-CB 3.93Å; K318-D335 PolarHBondContact O-N 3.04Å
319L93.8Very high80.6Confident4 Ų463.9 Ų63.92%0.02138%0.377CS..EExtended strand (participates in β ladder)trans-87.7122.6173.6-171.464.9000109.7I247 V250 V252 A263 N300 I321 V332 W334I247-L319 HydrophobicContact CD1-CD2 3.87Å; V250-L319 HydrophobicContact CG1-CD2 3.93Å; V252-L319 HydrophobicContact CG2-CD2 3.8Å; A263-L319 HydrophobicContact CB-CD1 3.67Å; A263-L319 HydrophobicContact CB-CD2 4.43Å; N300-L319 HydrophobicContact CB-CB 4.28Å; N300-L319 VanDerWaalsContact O-CB 3.3Å; N300-L319 WeakPolarHBondContact O-CB 3.31Å; N300-L319 PolarHBondContact O-N 3.49Å; L319-I321 HydrophobicContact CD2-CD1 4.04Å; L319-I321 HydrophobicContact CD2-CG1 4.1Å; L319-I321 HydrophobicContact CG-CD1 4.46Å; L319-I321 HydrophobicContact CG-CG1 4.01Å; L319-V332 HydrophobicContact CD1-CG1 3.43Å; L319-V332 VanDerWaalsContact CD1-CG1 3.43Å; L319-V332 HydrophobicContact CG-CG1 4.19Å; L319-W334 HydrophobicContact CB-CE3 4.18Å; L319-W334 HydrophobicContact CB-CH2 4.27Å; L319-W334 HydrophobicContact CB-CZ3 3.77Å; L319-W334 HydrophobicContact CD1-CD2 3.82Å; L319-W334 HydrophobicContact CD1-CE3 3.77Å; L319-W334 HydrophobicContact CD1-CH2 3.76Å; L319-W334 HydrophobicContact CD1-CZ2 3.84Å; L319-W334 HydrophobicContact CD1-CZ3 3.76Å; L319-W334 HydrophobicContact CG-CH2 4.43Å; L319-W334 HydrophobicContact CG-CZ3 4.31Å
320I91.9Very high81Confident61 Ų6160.6 Ų60.631%0.31334%0.342SS..EExtended strand (participates in β ladder)trans-101.9112.1177.8-55.7173.3000107.3Q322 K333 D335I320-Q322 HydrophobicContact CG2-CG 4.04Å; I320-K333 PolarHBondContact N-O 2.9Å; I320-K333 PolarHBondContact O-N 3.13Å; I320-D335 HydrophobicContact CD1-CB 4.18Å
321I90Very high81.5Confident35 Ų3556.2 Ų56.218%0.17932%0.317CS..EExtended strand (participates in β ladder)trans-107.5114.9178.6-55.9177000106.8I247 V250 L319 C330I247-I321 HydrophobicContact CG2-CD1 4.24Å; V250-I321 HydrophobicContact CB-CD1 4.2Å; V250-I321 HydrophobicContact CG2-CD1 3.85Å; V250-I321 HydrophobicContact CG2-CG1 4.26Å; V250-I321 HydrophobicContact CG2-CG2 4.29Å; L319-I321 HydrophobicContact CD2-CD1 4.04Å; L319-I321 HydrophobicContact CD2-CG1 4.1Å; L319-I321 HydrophobicContact CG-CD1 4.46Å; L319-I321 HydrophobicContact CG-CG1 4.01Å; I321-C330 WeakPolarHBondContact CG2-SG 3.3Å
322Q86.4Confident82Confident94 Ų9455 Ų5544%0.43931%0.308SS..EExtended strand (participates in β ladder)trans-114.6109.1179.1-67.6176.3-30.100108.5I320 C330 S331I320-Q322 HydrophobicContact CG2-CG 4.04Å; Q322-C330 WeakPolarHBondContact O-CA 3.15Å; Q322-S331 PolarHBondContact N-O 3.04Å; Q322-S331 PolarHBondContact O-N 2.95Å; Q322-S331 PolarHBondContact OE1-OG 3.14Å
323H79.4Confident82.3Confident99 Ų9959.7 Ų59.746%0.45833%0.327SS..EExtended strand (participates in β ladder)trans-84.1125.2169.7-62.1-81.9000108.6D249 A325D249-H323 IonicContact OD1-CE1 2.8Å; D249-H323 IonicContact OD2-CE1 3.63Å; H323-A325 PolarHBondContact O-N 2.77Å
324D70.8Confident82.6Confident94 Ų9456.6 Ų56.650%0.50332%0.316SS..  trans-72.2127.7170.6-88.8-34.6000109.2C326 Q327 S329D324-C326 PolarHBondContact O-N 3.37Å; D324-Q327 HydrophobicContact CB-CB 4.23Å; D324-S329 PolarHBondContact N-O 3.37Å
325A67.2Low82.7Confident109 Ų10959.9 Ų59.990%0.90133%0.333SS*.THydrogen-bonded Turntrans-64.2-22.9178.900000112.8H323H323-A325 PolarHBondContact O-N 2.77Å
326C61.3Low82.7Confident128 Ų12864.2 Ų64.287%0.86536%0.36SS*.THydrogen-bonded Turntrans-105.8-7.9-172.8-59.70000113.9D324D324-C326 PolarHBondContact O-N 3.37Å
327Q62.2Low82.7Confident121 Ų12165 Ų6557%0.56537%0.365SS*.SBendtrans-136.9146.3179-70.1-168.8-1000109.6D324 S329D324-Q327 HydrophobicContact CB-CB 4.23Å; Q327-S329 WeakPolarHBondContact CB-OG 3.34Å; Q327-S329 PolarHBondContact O-N 3.07Å; Q327-S329 PolarHBondContact OE1-OG 3.09Å
328P60.3Low82.6Confident100 Ų10070.5 Ų70.565%0.64939%0.391SS*.SBendtrans-67.80.1172.729.1-34.3000113H267H267-P328 VanDerWaalsContact CE1-CB 3.49Å; H267-P328 WeakPolarHBondContact CE1-CB 3.43Å
329S68.7Low82.4Confident45 Ų4569.6 Ų69.632%0.31539%0.389SS..PPolyproline II helixtrans-75.6127.2177.753.50000110.4D324 Q327D324-S329 PolarHBondContact N-O 3.37Å; Q327-S329 WeakPolarHBondContact CB-OG 3.34Å; Q327-S329 PolarHBondContact O-N 3.07Å; Q327-S329 PolarHBondContact OE1-OG 3.09Å
330C77.6Confident82Confident5 Ų570.2 Ų70.23%0.03439%0.393CS..EExtended strand (participates in β ladder)trans-100.8135.6166.3-178.60000108.7H265 S278 I321 Q322H265-C330 WeakPolarHBondContact CD2-CB 3.42Å; H265-C330 VanDerWaalsContact NE2-CB 3.26Å; H265-C330 WeakPolarHBondContact NE2-CB 3.44Å; S278-C330 WeakPolarHBondContact CB-O 3.36Å; S278-C330 PolarHBondContact OG-O 2.66Å; I321-C330 WeakPolarHBondContact CG2-SG 3.3Å; Q322-C330 WeakPolarHBondContact O-CA 3.15Å
331S86.3Confident81.5Confident35 Ų3573.7 Ų73.725%0.24541%0.412CS..EExtended strand (participates in β ladder)trans-99.1134166.577.70000110.2Q322Q322-S331 PolarHBondContact N-O 3.04Å; Q322-S331 PolarHBondContact O-N 2.95Å; Q322-S331 PolarHBondContact OE1-OG 3.14Å
332V91.7Very high80.6Confident7 Ų774.5 Ų74.54%0.04242%0.421CS..EExtended strand (participates in β ladder)trans-113.7131.9178.9-176.40000108.1V250 A263 H265 S278 A280 L319V250-V332 HydrophobicContact CG1-CG1 4.26Å; V250-V332 HydrophobicContact CG1-CG2 4.25Å; V250-V332 HydrophobicContact CG2-CG2 3.86Å; A263-V332 HydrophobicContact CB-CG1 3.61Å; H265-V332 HydrophobicContact CB-CG2 3.85Å; S278-V332 PolarHBondContact OG-N 3.17Å; A280-V332 HydrophobicContact CB-CG1 4.4Å; A280-V332 WeakPolarHBondContact CB-O 3.5Å; L319-V332 HydrophobicContact CD1-CG1 3.43Å; L319-V332 VanDerWaalsContact CD1-CG1 3.43Å; L319-V332 HydrophobicContact CG-CG1 4.19Å
333K93.3Very high80.1Confident115 Ų11570.3 Ų70.350%0.540%0.401SS..EExtended strand (participates in β ladder)trans-141.1149.2178.5-66.7177.2-175.5160.90110.4I320I320-K333 PolarHBondContact N-O 2.9Å; I320-K333 PolarHBondContact O-N 3.13Å
334W93.8Very high80Confident32 Ų3268.1 Ų68.112%0.12140%0.397CS..EExtended strand (participates in β ladder)trans-94.5138170.8-66.9107.1000109.9V252 L261 A263 A280 T282 I302 W317 L319V252-W334 HydrophobicContact CG1-CH2 3.82Å; V252-W334 HydrophobicContact CG1-CZ2 4.06Å; V252-W334 HydrophobicContact CG2-CH2 4.18Å; V252-W334 HydrophobicContact CG2-CZ2 4.48Å; L261-W334 HydrophobicContact CD2-CE3 4.29Å; L261-W334 HydrophobicContact CD2-CH2 3.25Å; L261-W334 HydrophobicContact CD2-CZ2 3.5Å; L261-W334 VanDerWaalsContact CD2-CZ2 3.5Å; L261-W334 HydrophobicContact CD2-CZ3 3.67Å; L261-W334 HydrophobicContact CG-CH2 3.81Å; L261-W334 HydrophobicContact CG-CZ2 3.57Å; A263-W334 HydrophobicContact CB-CH2 4.35Å; A263-W334 HydrophobicContact CB-CZ2 3.47Å; A263-W334 VanDerWaalsContact CB-CZ2 3.47Å; A280-W334 PolarHBondContact O-NE1 2.91Å; T282-W334 HydrophobicContact CG2-CB 3.99Å; T282-W334 HydrophobicContact CG2-CD2 3.6Å; T282-W334 HydrophobicContact CG2-CE3 4.23Å; T282-W334 HydrophobicContact CG2-CG 3.47Å; T282-W334 VanDerWaalsContact CG2-CG 3.47Å; I302-W334 HydrophobicContact CB-CH2 4.46Å; I302-W334 HydrophobicContact CB-CZ3 4.38Å; I302-W334 HydrophobicContact CG1-CH2 3.77Å; I302-W334 HydrophobicContact CG1-CZ3 3.94Å; W317-W334 HydrophobicContact CB-CE3 3.65Å; W317-W334 HydrophobicContact CB-CZ3 3.79Å; W317-W334 HydrophobicContact CG-CE3 4.4Å; L319-W334 HydrophobicContact CB-CE3 4.18Å; L319-W334 HydrophobicContact CB-CH2 4.27Å; L319-W334 HydrophobicContact CB-CZ3 3.77Å; L319-W334 HydrophobicContact CD1-CD2 3.82Å; L319-W334 HydrophobicContact CD1-CE3 3.77Å; L319-W334 HydrophobicContact CD1-CH2 3.76Å; L319-W334 HydrophobicContact CD1-CZ2 3.84Å; L319-W334 HydrophobicContact CD1-CZ3 3.76Å; L319-W334 HydrophobicContact CG-CH2 4.43Å; L319-W334 HydrophobicContact CG-CZ3 4.31Å
335D92.7Very high80.3Confident69 Ų6969.2 Ų69.237%0.36940%0.403SS..PPolyproline II helixtrans-71.7168.1162.1-158.92.3000110.5K318 I320K318-D335 HydrophobicContact CB-CB 3.93Å; K318-D335 PolarHBondContact O-N 3.04Å; I320-D335 HydrophobicContact CD1-CB 4.18Å
336V91.2Very high80.9Confident97 Ų9769.8 Ų69.859%0.58839%0.391SS*.PPolyproline II helixtrans-61.4130.1177.4-177.60000109.7
337P92.6Very high81.7Confident25 Ų2565.4 Ų65.416%0.16236%0.357CS..PPolyproline II helixtrans-55.7140.5174.814.8-25.6000112Y315 W317Y315-P337 HydrophobicContact CD1-CB 4.02Å; W317-P337 HydrophobicContact CZ2-CB 4.35Å
338Q91.1Very high82.6Confident115 Ų11560.1 Ų60.154%0.53733%0.333SS..EExtended strand (participates in β ladder)trans-119138.3171.4-65.1178.9-1000109.8Y315 S316Y315-Q338 CarbonylContact C-O 3.38Å; Y315-Q338 WeakPolarHBondContact CA-O 3.3Å; S316-Q338 PolarHBondContact N-O 2.86Å; S316-Q338 PolarHBondContact O-N 2.85Å
339I89.1Confident83.6Confident71 Ų7160.9 Ų60.936%0.36433%0.331SS..EExtended strand (participates in β ladder)trans-77.8136.2171.9-48.8-178.9000108.3Y315 D341Y315-I339 HydrophobicContact CD1-CG1 4.21Å; Y315-I339 HydrophobicContact CE1-CD1 4.35Å; Y315-I339 HydrophobicContact CE1-CG1 3.64Å; I339-D341 WeakPolarHBondContact CG2-OD1 3.5Å
340V85.4Confident84.2Confident18 Ų1860.6 Ų60.611%0.10932%0.324CS..  trans-9691.8177.9-1780000108.5L314 C342L314-V340 HydrophobicContact CB-CB 3.83Å; L314-V340 HydrophobicContact CB-CG2 4.38Å; L314-V340 PolarHBondContact O-N 2.84Å; V340-C342 VanDerWaalsContact C-N 3.34Å; V340-C342 VanDerWaalsContact CG1-SG 3.57Å; V340-C342 PolarHBondContact O-N 2.89Å
341D79.8Confident84.5Confident133 Ų13360.7 Ų60.771%0.71133%0.325SS*.THydrogen-bonded Turntrans-89.36.5-173.2-62.4-29000114.1I339 I343I339-D341 WeakPolarHBondContact CG2-OD1 3.5Å; D341-I343 VanDerWaalsContact C-N 3.26Å; D341-I343 PolarHBondContact O-N 3.48Å
342C72.4Confident84.2Confident53 Ų5359.8 Ų59.836%0.35832%0.318SS..THydrogen-bonded Turntrans-78.4-6.8-177.366.70000114.2V340V340-C342 VanDerWaalsContact C-N 3.34Å; V340-C342 VanDerWaalsContact CG1-SG 3.57Å; V340-C342 PolarHBondContact O-N 2.89Å
343I75.6Confident83.6Confident6 Ų662.9 Ų62.93%0.03134%0.337CS..SBendtrans-103.2123175.9-54.6-166.5000108.5L10 W19 L314 D341 F347 L348L10-I343 HydrophobicContact CD2-CD1 4.43Å; W19-I343 HydrophobicContact CD2-CD1 3.75Å; W19-I343 HydrophobicContact CD2-CG1 4.45Å; W19-I343 HydrophobicContact CE3-CD1 3.65Å; W19-I343 HydrophobicContact CG-CD1 4.44Å; W19-I343 HydrophobicContact CH2-CD1 3.85Å; W19-I343 HydrophobicContact CZ2-CD1 3.96Å; W19-I343 HydrophobicContact CZ3-CD1 3.71Å; L314-I343 HydrophobicContact CD1-CD1 3.32Å; L314-I343 HydrophobicContact CD1-CG1 4.12Å; D341-I343 VanDerWaalsContact C-N 3.26Å; D341-I343 PolarHBondContact O-N 3.48Å; I343-F347 HydrophobicContact CG2-CB 3.78Å; I343-F347 HydrophobicContact CG2-CD2 4.22Å; I343-F347 HydrophobicContact CG2-CG 4.45Å; I343-L348 HydrophobicContact CB-CD2 4.26Å; I343-L348 HydrophobicContact CB-CG 4.43Å; I343-L348 HydrophobicContact CG2-CD2 3.85Å; I343-L348 HydrophobicContact CG2-CG 3.95Å
344S76.6Confident83Confident52 Ų5258.9 Ų58.936%0.36432%0.322SS..  trans-62.5144.617870.30000112N346 F347 L348S344-N346 PolarHBondContact O-N 2.95Å; S344-F347 PolarHBondContact O-N 3.23Å; S344-F347 WeakPolarHBondContact OG-CD2 3.35Å; S344-L348 PolarHBondContact O-N 3.08Å
345D77.8Confident82.6Confident117 Ų11757.6 Ų57.663%0.62632%0.318SS*.Hα-helixtrans-52.6-31.6176.4-67.2-26.9000113.2F347 L348 L349D345-F347 PolarHBondContact O-N 3.5Å; D345-L348 PolarHBondContact O-N 3.43Å; D345-L348 VanDerWaalsContact O-N 3.13Å; D345-L349 WeakPolarHBondContact O-CB 3.33Å; D345-L349 VanDerWaalsContact O-CG 3.28Å; D345-L349 WeakPolarHBondContact O-CG 3.44Å; D345-L349 PolarHBondContact O-N 2.87Å
346N80.2Confident82.3Confident122 Ų12255 Ų5565%0.65231%0.305SS*.Hα-helixtrans-57.4-33.2176.4-69.9-20.7000113.6S344 Q350S344-N346 PolarHBondContact O-N 2.95Å; N346-Q350 WeakPolarHBondContact O-CG 3.45Å; N346-Q350 PolarHBondContact O-NE2 2.68Å; N346-Q350 VanDerWaalsContact O-NE2 3.09Å
347F78.2Confident82.2Confident36 Ų3650.7 Ų50.716%0.15828%0.279CS..Hα-helixtrans-80.9-43.5174.2-69.2-57.9000110.7L12 V17 I25 E28 I343 S344 D345 L349 Q350L12-F347 HydrophobicContact CD1-CB 3.97Å; L12-F347 HydrophobicContact CD1-CD1 3.53Å; L12-F347 HydrophobicContact CD1-CE1 4.44Å; L12-F347 HydrophobicContact CD1-CG 4.15Å; L12-F347 HydrophobicContact CD2-CB 4.48Å; L12-F347 WeakPolarHBondContact CD2-O 3.44Å; V17-F347 HydrophobicContact CG2-CD1 4.18Å; V17-F347 HydrophobicContact CG2-CE1 4.32Å; V17-F347 HydrophobicContact CG2-CG 4.45Å; I25-F347 HydrophobicContact CD1-CD2 4.37Å; I25-F347 HydrophobicContact CD1-CE2 4.07Å; E28-F347 VanDerWaalsContact OE1-CE1 3.31Å; E28-F347 WeakPolarHBondContact OE1-CE1 3.42Å; E28-F347 WeakPolarHBondContact OE2-CZ 3.33Å; I343-F347 HydrophobicContact CG2-CB 3.78Å; I343-F347 HydrophobicContact CG2-CD2 4.22Å; I343-F347 HydrophobicContact CG2-CG 4.45Å; S344-F347 PolarHBondContact O-N 3.23Å; S344-F347 WeakPolarHBondContact OG-CD2 3.35Å; D345-F347 PolarHBondContact O-N 3.5Å; F347-L349 VanDerWaalsContact C-N 3.26Å; F347-L349 PolarHBondContact O-N 2.97Å; F347-Q350 WeakPolarHBondContact O-CB 3.22Å; F347-Q350 PolarHBondContact O-N 3.08Å
348L80.2Confident82Confident10 Ų1050 Ų505%0.05227%0.274CS..Hα-helixtrans-60.4-36.5-177.9-63.3178.6000112L10 V312 L314 I343 S344 D345 Q350 V351L10-L348 HydrophobicContact CD2-CD2 4.13Å; V312-L348 HydrophobicContact CB-CB 3.95Å; V312-L348 HydrophobicContact CG1-CB 4.05Å; V312-L348 HydrophobicContact CG1-CD2 4.18Å; V312-L348 WeakPolarHBondContact CG2-O 3.27Å; V312-L348 WeakPolarHBondContact O-CD1 3.48Å; L314-L348 HydrophobicContact CD1-CD2 4.35Å; I343-L348 HydrophobicContact CB-CD2 4.26Å; I343-L348 HydrophobicContact CB-CG 4.43Å; I343-L348 HydrophobicContact CG2-CD2 3.85Å; I343-L348 HydrophobicContact CG2-CG 3.95Å; S344-L348 PolarHBondContact O-N 3.08Å; D345-L348 PolarHBondContact O-N 3.43Å; D345-L348 VanDerWaalsContact O-N 3.13Å; L348-Q350 PolarHBondContact O-N 3.34Å; L348-Q350 VanDerWaalsContact O-N 3.15Å; L348-V351 WeakPolarHBondContact O-CB 3.49Å; L348-V351 WeakPolarHBondContact O-CG2 3.23Å; L348-V351 PolarHBondContact O-N 3.38Å; L348-V351 VanDerWaalsContact O-N 3.1Å
349L80.3Confident81.8Confident115 Ų11549.7 Ų49.760%0.60227%0.272SS*.THydrogen-bonded Turntrans-66.2-11.6174.5-69.1171.6000114.4D345 F347D345-L349 WeakPolarHBondContact O-CB 3.33Å; D345-L349 VanDerWaalsContact O-CG 3.28Å; D345-L349 WeakPolarHBondContact O-CG 3.44Å; D345-L349 PolarHBondContact O-N 2.87Å; F347-L349 VanDerWaalsContact C-N 3.26Å; F347-L349 PolarHBondContact O-N 2.97Å
350Q81.5Confident81.8Confident39 Ų3946.9 Ų46.918%0.18226%0.258CS..THydrogen-bonded Turntrans-92.6-3.9175.2-59179.647.400113L12 K13 Y14 N346 F347 L348L12-Q350 HydrophobicContact CB-CB 4.05Å; L12-Q350 HydrophobicContact CD1-CB 4.49Å; K13-Q350 VanDerWaalsContact CG-O 3.28Å; K13-Q350 WeakPolarHBondContact CG-O 3.28Å; K13-Q350 PolarHBondContact N-O 3.45Å; K13-Q350 VanDerWaalsContact N-O 3.1Å; Y14-Q350 PolarHBondContact OH-OE1 3.32Å; N346-Q350 WeakPolarHBondContact O-CG 3.45Å; N346-Q350 PolarHBondContact O-NE2 2.68Å; N346-Q350 VanDerWaalsContact O-NE2 3.09Å; F347-Q350 WeakPolarHBondContact O-CB 3.22Å; F347-Q350 PolarHBondContact O-N 3.08Å; L348-Q350 PolarHBondContact O-N 3.34Å; L348-Q350 VanDerWaalsContact O-N 3.15Å
351V84.5Confident81.9Confident8 Ų846 Ų465%0.04825%0.253CS..SBendtrans-64.6129.9175.8170.60000109.6L10 L12 L305 V312 L348 V353L10-V351 HydrophobicContact CD1-CG2 4.22Å; L10-V351 HydrophobicContact CD2-CG2 3.96Å; L10-V351 HydrophobicContact CG-CG2 4.31Å; L12-V351 HydrophobicContact CD2-CG2 3.95Å; L305-V351 HydrophobicContact CD1-CG2 4.49Å; L305-V351 HydrophobicContact CD2-CG1 3.98Å; V312-V351 HydrophobicContact CG1-CB 4.17Å; V312-V351 HydrophobicContact CG1-CG1 4.44Å; V312-V351 HydrophobicContact CG1-CG2 4.07Å; V312-V351 HydrophobicContact CG2-CB 4.4Å; L348-V351 WeakPolarHBondContact O-CB 3.49Å; L348-V351 WeakPolarHBondContact O-CG2 3.23Å; L348-V351 PolarHBondContact O-N 3.38Å; L348-V351 VanDerWaalsContact O-N 3.1Å; V351-V353 PolarHBondContact O-N 3.38Å
352P80.7Confident82.2Confident16 Ų1643 Ų4310%0.10423%0.233CC..  trans-65.1131.1177.3-2031.4000111.8T46 P354 S355T46-P352 HydrophobicContact CG2-CB 4.11Å; T46-P352 HydrophobicContact CG2-CG 3.51Å; P352-P354 CarbonylContact C-O 3.52Å; P352-P354 CarbonylContact O-C 3.56Å; P352-S355 PolarHBondContact O-N 3.08Å
353V78.9Confident82.8Confident71 Ų7145 Ų4543%0.4324%0.24SC..SBendtrans-125.9121.7174.6-171.10000109.1S307 V351S307-V353 WeakPolarHBondContact OG-CG2 3.36Å; V351-V353 PolarHBondContact O-N 3.38Å
354P79.9Confident83.4Confident31 Ų3144.7 Ų44.720%0.20124%0.239CC..SBendcis-64161.5-4.529-35.1000112.6F233 P352 T358 E359F233-P354 HydrophobicContact CE2-CB 4.27Å; F233-P354 HydrophobicContact CZ-CB 3.78Å; F233-P354 HydrophobicContact CZ-CG 4.24Å; P352-P354 CarbonylContact C-O 3.52Å; P352-P354 CarbonylContact O-C 3.56Å; P354-T358 HydrophobicContact CB-CG2 4.04Å; P354-E359 HydrophobicContact CB-CG 4.36Å; P354-E359 HydrophobicContact CG-CG 3.67Å
355S85.4Confident83.6Confident5 Ų545 Ų454%0.03523%0.233CC..  trans-64148.1175.478.60000110.5T291 P352 R357 T358 E359T291-S355 PolarHBondContact O-OG 3.41Å; P352-S355 PolarHBondContact O-N 3.08Å; S355-R357 PolarHBondContact O-N 3.48Å; S355-R357 VanDerWaalsContact O-N 3.08Å; S355-T358 WeakPolarHBondContact O-CB 3.48Å; S355-T358 PolarHBondContact O-N 3.11Å; S355-T358 PolarHBondContact OG-N 3.12Å; S355-T358 PolarHBondContact OG-OG1 3.02Å; S355-E359 PolarHBondContact O-N 2.58Å
356P87.6Confident83.1Confident15 Ų1544.8 Ų44.810%0.09723%0.227CC..Hα-helixtrans-55.4-30.4176.9-2734.8000113.2M1 I47 S48 E359 L360M1-P356 HydrophobicContact CG-CG 4.4Å; M1-P356 HydrophobicContact SD-CB 4.49Å; I47-P356 WeakPolarHBondContact O-CG 3.43Å; S48-P356 WeakPolarHBondContact O-CB 3.47Å; P356-E359 PolarHBondContact O-N 3.29Å; P356-L360 WeakPolarHBondContact O-CB 3.35Å; P356-L360 PolarHBondContact O-N 3.18Å
357R89.2Confident82Confident7 Ų742.8 Ų42.83%0.02622%0.222CC..Hα-helixtrans-66.4-45.9174.6178.154.9171.81584.8112.1M1 S181 S242 S355 E359 L360 L361M1-R357 HydrophobicContact SD-CB 3.99Å; S181-R357 PolarHBondContact O-NH2 2.97Å; S242-R357 PolarHBondContact O-NE 3.36Å; S242-R357 VanDerWaalsContact O-NE 3.08Å; S242-R357 PolarHBondContact O-NH2 3.34Å; S355-R357 PolarHBondContact O-N 3.48Å; S355-R357 VanDerWaalsContact O-N 3.08Å; R357-E359 VanDerWaalsContact C-N 3.3Å; R357-E359 PolarHBondContact O-N 3.07Å; R357-L360 PolarHBondContact O-N 2.53Å; R357-L361 HydrophobicContact CG-CD1 4.39Å; R357-L361 VanDerWaalsContact CZ-CD2 3.49Å; R357-L361 WeakPolarHBondContact O-CG 3.42Å; R357-L361 PolarHBondContact O-N 3.15Å
358T86.8Confident80.9Confident10 Ų1045.7 Ų45.76%0.06124%0.242CC..Hα-helixtrans-61.2-41.6175.7-660000111L256 P354 S355 L361 K362L256-T358 HydrophobicContact CD1-CG2 4Å; L256-T358 WeakPolarHBondContact CD1-OG1 3.44Å; P354-T358 HydrophobicContact CB-CG2 4.04Å; S355-T358 WeakPolarHBondContact O-CB 3.48Å; S355-T358 PolarHBondContact O-N 3.11Å; S355-T358 PolarHBondContact OG-N 3.12Å; S355-T358 PolarHBondContact OG-OG1 3.02Å; T358-L361 PolarHBondContact O-N 3.06Å; T358-K362 WeakPolarHBondContact O-CG 3.35Å; T358-K362 PolarHBondContact O-N 3.33Å; T358-K362 VanDerWaalsContact O-N 3.08Å
359E87.6Confident79.8Confident108 Ų10850.5 Ų50.551%0.50527%0.268SS..Hα-helixtrans-60.8-44.3174-64.9-168.8135.500112.3P354 S355 P356 R357 K362 L363P354-E359 HydrophobicContact CB-CG 4.36Å; P354-E359 HydrophobicContact CG-CG 3.67Å; S355-E359 PolarHBondContact O-N 2.58Å; P356-E359 PolarHBondContact O-N 3.29Å; R357-E359 VanDerWaalsContact C-N 3.3Å; R357-E359 PolarHBondContact O-N 3.07Å; E359-K362 PolarHBondContact O-N 2.79Å; E359-L363 PolarHBondContact O-N 3.44Å
360L89.2Confident78.6Confident12 Ų1248 Ų486%0.06326%0.255CS..Hα-helixtrans-61.4-46.4177.2-179.265.1000111.8S91 L136 P356 R357 K362 L363 F364S91-L360 WeakPolarHBondContact O-CD2 3.44Å; L136-L360 HydrophobicContact CD2-CD1 4Å; P356-L360 WeakPolarHBondContact O-CB 3.35Å; P356-L360 PolarHBondContact O-N 3.18Å; R357-L360 PolarHBondContact O-N 2.53Å; L360-K362 VanDerWaalsContact C-N 3.3Å; L360-K362 PolarHBondContact O-N 3.16Å; L360-L363 WeakPolarHBondContact O-CB 3.44Å; L360-L363 PolarHBondContact O-N 3.43Å; L360-L363 VanDerWaalsContact O-N 3.12Å; L360-F364 HydrophobicContact CD1-CE2 4.41Å; L360-F364 HydrophobicContact CD1-CZ 4.16Å; L360-F364 HydrophobicContact CD2-CE2 4.5Å; L360-F364 HydrophobicContact CG-CE2 3.97Å; L360-F364 HydrophobicContact CG-CZ 4.2Å
361L88.5Confident77.9Confident0 Ų049.5 Ų49.50%027%0.27CS..Hα-helixtrans-63.1-35.6-179.9-72.7178.6000112.5F179 L256 R357 T358 L363 F364 F365F179-L361 HydrophobicContact CE2-CD2 4.02Å; L256-L361 HydrophobicContact CD1-CD1 4.11Å; L256-L361 HydrophobicContact CD2-CB 4.15Å; L256-L361 HydrophobicContact CD2-CD1 4.15Å; R357-L361 HydrophobicContact CG-CD1 4.39Å; R357-L361 VanDerWaalsContact CZ-CD2 3.49Å; R357-L361 WeakPolarHBondContact O-CG 3.42Å; R357-L361 PolarHBondContact O-N 3.15Å; T358-L361 PolarHBondContact O-N 3.06Å; L361-L363 PolarHBondContact O-N 3.39Å; L361-F364 HydrophobicContact CD2-CD2 3.88Å; L361-F364 HydrophobicContact CD2-CE2 4.24Å; L361-F364 WeakPolarHBondContact O-CB 3.48Å; L361-F364 PolarHBondContact O-N 2.82Å; L361-F365 VanDerWaalsContact O-CD2 3.23Å; L361-F365 WeakPolarHBondContact O-CD2 3.35Å
362K85.1Confident77.4Confident69 Ų6952.8 Ų52.830%0.329%0.294SS..Hα-helixtrans-58.8-33.9174.1-76.3173.7-176.3171.60113.3F233 F235 T358 E359 L360 F364F233-K362 VanDerWaalsContact CD1-CE 3.46Å; F235-K362 HydrophobicContact CE1-CG 3.98Å; F235-K362 HydrophobicContact CZ-CG 4.01Å; T358-K362 WeakPolarHBondContact O-CG 3.35Å; T358-K362 PolarHBondContact O-N 3.33Å; T358-K362 VanDerWaalsContact O-N 3.08Å; E359-K362 PolarHBondContact O-N 2.79Å; L360-K362 VanDerWaalsContact C-N 3.3Å; L360-K362 PolarHBondContact O-N 3.16Å; K362-F364 PolarHBondContact O-N 3.04Å
363L86Confident77Confident95 Ų9558 Ų5850%0.49732%0.318SS..Hα-helixtrans-67.4-23.1177.3-61173.9000112.4L136 E359 L360 L361L136-L363 HydrophobicContact CD2-CB 4.43Å; E359-L363 PolarHBondContact O-N 3.44Å; L360-L363 WeakPolarHBondContact O-CB 3.44Å; L360-L363 PolarHBondContact O-N 3.43Å; L360-L363 VanDerWaalsContact O-N 3.12Å; L361-L363 PolarHBondContact O-N 3.39Å
364F86.9Confident76.8Confident1 Ų159 Ų590%0.00432%0.32CS..Hα-helixtrans-80.7-31.8-178.1-65.3-45.2000114L136 S138 R154 F179 L360 L361 K362 K366L136-F364 HydrophobicContact CB-CE1 3.74Å; L136-F364 HydrophobicContact CD2-CD1 4.01Å; L136-F364 HydrophobicContact CD2-CE1 3.31Å; L136-F364 HydrophobicContact CD2-CZ 3.8Å; L136-F364 HydrophobicContact CG-CD1 4.37Å; L136-F364 HydrophobicContact CG-CE1 3.33Å; L136-F364 HydrophobicContact CG-CZ 3.78Å; L136-F364 WeakPolarHBondContact O-CE1 3.43Å; S138-F364 VanDerWaalsContact CA-CZ 3.46Å; R154-F364 HydrophobicContact CB-CD1 3.67Å; R154-F364 HydrophobicContact CB-CE1 4.07Å; R154-F364 HydrophobicContact CG-CB 4.28Å; R154-F364 HydrophobicContact CG-CD1 3.76Å; R154-F364 HydrophobicContact CG-CG 4.47Å; R154-F364 PolarHBondContact NE-O 3.22Å; F179-F364 HydrophobicContact CB-CB 3.94Å; F179-F364 HydrophobicContact CB-CG 4.42Å; F179-F364 HydrophobicContact CD1-CB 3.58Å; F179-F364 HydrophobicContact CD2-CB 3.72Å; F179-F364 HydrophobicContact CD2-CD2 4.05Å; F179-F364 HydrophobicContact CD2-CG 4.18Å; F179-F364 HydrophobicContact CE1-CB 3.96Å; F179-F364 HydrophobicContact CE2-CB 4.11Å; F179-F364 HydrophobicContact CE2-CD2 4.4Å; F179-F364 HydrophobicContact CG-CB 3.45Å; F179-F364 VanDerWaalsContact CG-CB 3.45Å; F179-F364 HydrophobicContact CG-CG 4.21Å; F179-F364 HydrophobicContact CZ-CB 4.21Å; L360-F364 HydrophobicContact CD1-CE2 4.41Å; L360-F364 HydrophobicContact CD1-CZ 4.16Å; L360-F364 HydrophobicContact CD2-CE2 4.5Å; L360-F364 HydrophobicContact CG-CE2 3.97Å; L360-F364 HydrophobicContact CG-CZ 4.2Å; L361-F364 HydrophobicContact CD2-CD2 3.88Å; L361-F364 HydrophobicContact CD2-CE2 4.24Å; L361-F364 WeakPolarHBondContact O-CB 3.48Å; L361-F364 PolarHBondContact O-N 2.82Å; K362-F364 PolarHBondContact O-N 3.04Å; F364-K366 PolarHBondContact O-N 3.25Å; F364-K366 VanDerWaalsContact O-N 3.11Å
365F80.6Confident76.9Confident58 Ų5864.2 Ų64.225%0.25434%0.34SS..SBendtrans-54.3122.6175.9-70.7-86.6000109.8R154 F179 F235 V240 L256 L361 C367R154-F365 PolarHBondContact NH2-O 2.88Å; F179-F365 AromaticContact CE1-CD1 3.85Å; F179-F365 HydrophobicContact CE1-CD1 3.85Å; F179-F365 HydrophobicContact CE1-CD2 4.08Å; F179-F365 AromaticContact CE1-CE1 3.91Å; F179-F365 HydrophobicContact CE1-CE1 3.91Å; F179-F365 HydrophobicContact CE1-CE2 4.16Å; F179-F365 AromaticContact CE1-CG 3.95Å; F179-F365 HydrophobicContact CE1-CG 3.95Å; F179-F365 HydrophobicContact CE1-CZ 4.08Å; F179-F365 HydrophobicContact CZ-CD1 4.39Å; F179-F365 HydrophobicContact CZ-CD2 4.16Å; F179-F365 HydrophobicContact CZ-CE1 4.06Å; F179-F365 AromaticContact CZ-CE2 3.82Å; F179-F365 HydrophobicContact CZ-CE2 3.82Å; F179-F365 HydrophobicContact CZ-CG 4.45Å; F179-F365 AromaticContact CZ-CZ 3.78Å; F179-F365 HydrophobicContact CZ-CZ 3.78Å; F235-F365 HydrophobicContact CD1-CD2 4.4Å; F235-F365 HydrophobicContact CD1-CE1 4.32Å; F235-F365 AromaticContact CD1-CE2 3.64Å; F235-F365 HydrophobicContact CD1-CE2 3.64Å; F235-F365 AromaticContact CD1-CZ 3.58Å; F235-F365 HydrophobicContact CD1-CZ 3.58Å; F235-F365 HydrophobicContact CE1-CD2 4.2Å; F235-F365 AromaticContact CE1-CE2 3.5Å; F235-F365 HydrophobicContact CE1-CE2 3.5Å; F235-F365 AromaticContact CE1-CZ 3.93Å; F235-F365 HydrophobicContact CE1-CZ 3.93Å; V240-F365 HydrophobicContact CG1-CZ 4.5Å; V240-F365 HydrophobicContact CG2-CE1 4.32Å; V240-F365 HydrophobicContact CG2-CZ 4.04Å; L256-F365 HydrophobicContact CD2-CE2 4.16Å; L256-F365 HydrophobicContact CD2-CZ 4.39Å; L361-F365 VanDerWaalsContact O-CD2 3.23Å; L361-F365 WeakPolarHBondContact O-CD2 3.35Å; F365-C367 PolarHBondContact O-N 3.2Å
366K67.6Low76.8Confident112 Ų11266.2 Ų66.249%0.48736%0.356SS..  trans-67.7129.2172.1-69173.4179.1170.20106.7E156 F364 T368E156-K366 IonicContact OE1-NZ 2.74Å; E156-K366 PolarHBondContact OE1-NZ 2.94Å; F364-K366 PolarHBondContact O-N 3.25Å; F364-K366 VanDerWaalsContact O-N 3.11Å; K366-T368 PolarHBondContact O-N 3.5Å
367C58.3Low76.5Confident81 Ų8172.8 Ų72.855%0.54738%0.38SS..  trans-60.9115.4177-168.10000108.4F365 D369F365-C367 PolarHBondContact O-N 3.2Å; C367-D369 VanDerWaalsContact C-N 3.27Å; C367-D369 PolarHBondContact O-N 3.38Å
368T55.2Low76.5Confident96 Ų9677.3 Ų77.359%0.58940%0.402SS*.THydrogen-bonded Turntrans-69.1-27.8-172.3530000112.5K236 K366K236-T368 PolarHBondContact NZ-OG1 2.83Å; K366-T368 PolarHBondContact O-N 3.5Å
369D55.7Low76.7Confident112 Ų11280.1 Ų80.160%0.59942%0.421SS*.THydrogen-bonded Turntrans-109.739.4-172.3-68.1-61.4000113C367 S371C367-D369 VanDerWaalsContact C-N 3.27Å; C367-D369 PolarHBondContact O-N 3.38Å; D369-S371 PolarHBondContact O-N 3.44Å
370N56.5Low76.9Confident62 Ų6279.8 Ų79.833%0.33242%0.423SS..THydrogen-bonded Turntrans-71.614.7172.2-88.4-10.3000113.5S372 M373 I374N370-S372 PolarHBondContact O-N 2.87Å; N370-S372 VanDerWaalsContact O-N 3.16Å; N370-M373 HydrophobicContact CB-CB 4.2Å; N370-M373 PolarHBondContact O-N 2.93Å; N370-I374 HydrophobicContact CB-CD1 4.44Å; N370-I374 HydrophobicContact CB-CG1 4.49Å; N370-I374 WeakPolarHBondContact O-CB 3.48Å; N370-I374 WeakPolarHBondContact O-CG1 3.3Å; N370-I374 PolarHBondContact O-N 2.9Å
371S66Low77.1Confident70 Ų7084.5 Ų84.549%0.4944%0.443SS..Hα-helixtrans-55.6-35.5178.178.80000111.7D369 K375D369-S371 PolarHBondContact O-N 3.44Å; S371-K375 WeakPolarHBondContact O-CB 3.39Å; S371-K375 WeakPolarHBondContact O-CD 3.1Å; S371-K375 WeakPolarHBondContact O-CG 3.41Å; S371-K375 PolarHBondContact O-N 3.33Å
372S73.4Confident77.3Confident78 Ų7890.7 Ų90.755%0.54547%0.472SS..Hα-helixtrans-67.2-45.5175.159.60000112.1N370 K375 A376N370-S372 PolarHBondContact O-N 2.87Å; N370-S372 VanDerWaalsContact O-N 3.16Å; S372-K375 PolarHBondContact O-N 2.88Å; S372-A376 VanDerWaalsContact O-CB 3.3Å; S372-A376 WeakPolarHBondContact O-CB 3.22Å; S372-A376 PolarHBondContact O-N 2.93Å
373M72.6Confident77.7Confident124 Ų12492 Ų9261%0.61148%0.482SS*.Hα-helixtrans-66-42.1177.9-75.3-86.6-79.300112N370 A376 Y377N370-M373 HydrophobicContact CB-CB 4.2Å; N370-M373 PolarHBondContact O-N 2.93Å; M373-A376 PolarHBondContact O-N 3.21Å; M373-Y377 WeakPolarHBondContact O-CB 3.16Å; M373-Y377 PolarHBondContact O-N 3.38Å
374I74.7Confident77.9Confident92 Ų9293.4 Ų93.447%0.47249%0.486SS..Hα-helixtrans-64.1-47.9175.6-67167.9000109.3N370 A376 Y377 E378N370-I374 HydrophobicContact CB-CD1 4.44Å; N370-I374 HydrophobicContact CB-CG1 4.49Å; N370-I374 WeakPolarHBondContact O-CB 3.48Å; N370-I374 WeakPolarHBondContact O-CG1 3.3Å; N370-I374 PolarHBondContact O-N 2.9Å; I374-A376 VanDerWaalsContact C-N 3.3Å; I374-A376 PolarHBondContact O-N 2.93Å; I374-Y377 PolarHBondContact O-N 2.81Å; I374-E378 HydrophobicContact CG2-CG 4.36Å; I374-E378 WeakPolarHBondContact O-CB 3.35Å; I374-E378 WeakPolarHBondContact O-CG 3.31Å; I374-E378 PolarHBondContact O-N 2.85Å
375K81.2Confident78.2Confident142 Ų14298.4 Ų98.462%0.61751%0.509SS*.Hα-helixtrans-58.7-41.6174.5-76.7171.4-178179.50112S371 S372 S379S371-K375 WeakPolarHBondContact O-CB 3.39Å; S371-K375 WeakPolarHBondContact O-CD 3.1Å; S371-K375 WeakPolarHBondContact O-CG 3.41Å; S371-K375 PolarHBondContact O-N 3.33Å; S372-K375 PolarHBondContact O-N 2.88Å; K375-S379 WeakPolarHBondContact O-CB 3.37Å; K375-S379 PolarHBondContact O-N 3.05Å
376A83.4Confident78.9Confident46 Ų46100.5 Ų100.538%0.3852%0.52SS..Hα-helixtrans-65.8-42.5176.700000111.8S372 M373 I374 S379 N380S372-A376 VanDerWaalsContact O-CB 3.3Å; S372-A376 WeakPolarHBondContact O-CB 3.22Å; S372-A376 PolarHBondContact O-N 2.93Å; M373-A376 PolarHBondContact O-N 3.21Å; I374-A376 VanDerWaalsContact C-N 3.3Å; I374-A376 PolarHBondContact O-N 2.93Å; A376-S379 PolarHBondContact O-N 2.99Å; A376-N380 VanDerWaalsContact O-CB 3.31Å; A376-N380 WeakPolarHBondContact O-CB 3.12Å; A376-N380 VanDerWaalsContact O-CG 3.23Å; A376-N380 PolarHBondContact O-N 2.88Å; A376-N380 PolarHBondContact O-ND2 2.95Å
377Y83.1Confident80.3Confident153 Ų15398.5 Ų98.560%0.651%0.514SS*.Hα-helixtrans-63.4-47.1175.3174.7-98.8000111.9M373 I374 N380 K381M373-Y377 WeakPolarHBondContact O-CB 3.16Å; M373-Y377 PolarHBondContact O-N 3.38Å; I374-Y377 PolarHBondContact O-N 2.81Å; Y377-N380 PolarHBondContact O-N 2.86Å; Y377-K381 HydrophobicContact CE1-CD 4.41Å; Y377-K381 WeakPolarHBondContact O-CB 3.47Å; Y377-K381 PolarHBondContact O-N 2.79Å
378E89.4Confident82Confident103 Ų10398.2 Ų98.248%0.48151%0.509SS..Hα-helixtrans-62.8-43.2177.2-73.4-176.216600111.6I374 K381 Q382I374-E378 HydrophobicContact CG2-CG 4.36Å; I374-E378 WeakPolarHBondContact O-CB 3.35Å; I374-E378 WeakPolarHBondContact O-CG 3.31Å; I374-E378 PolarHBondContact O-N 2.85Å; E378-K381 PolarHBondContact O-N 2.86Å; E378-Q382 WeakPolarHBondContact O-CB 3.33Å; E378-Q382 VanDerWaalsContact O-CG 3.3Å; E378-Q382 WeakPolarHBondContact O-CG 3.33Å; E378-Q382 PolarHBondContact O-N 3.1Å
379S90.7Very high83.9Confident68 Ų6897.3 Ų97.348%0.47650%0.504SS..Hα-helixtrans-59.3-47.3173.4179.70000111.7K375 A376 K381 Q382 L383K375-S379 WeakPolarHBondContact O-CB 3.37Å; K375-S379 PolarHBondContact O-N 3.05Å; A376-S379 PolarHBondContact O-N 2.99Å; S379-K381 PolarHBondContact O-N 3.08Å; S379-Q382 PolarHBondContact O-N 2.78Å; S379-L383 WeakPolarHBondContact O-CB 3.34Å; S379-L383 PolarHBondContact O-N 2.86Å
380N91.8Very high85.9Confident102 Ų10295.2 Ų95.255%0.54549%0.491SS..Hα-helixtrans-64.6-38.2177.3-76.8-26.8000112.4A376 Y377 L383 H384A376-N380 VanDerWaalsContact O-CB 3.31Å; A376-N380 WeakPolarHBondContact O-CB 3.12Å; A376-N380 VanDerWaalsContact O-CG 3.23Å; A376-N380 PolarHBondContact O-N 2.88Å; A376-N380 PolarHBondContact O-ND2 2.95Å; Y377-N380 PolarHBondContact O-N 2.86Å; N380-L383 PolarHBondContact O-N 3.21Å; N380-H384 VanDerWaalsContact O-CB 3.3Å; N380-H384 WeakPolarHBondContact O-CB 3.41Å; N380-H384 PolarHBondContact O-N 3.14Å
381K92Very high87.8Confident111 Ų111101 Ų10148%0.48351%0.508SS..Hα-helixtrans-63.3-44.8174.9-177-178.3178.2-1750111Y377 E378 S379 H384 Q385Y377-K381 HydrophobicContact CE1-CD 4.41Å; Y377-K381 WeakPolarHBondContact O-CB 3.47Å; Y377-K381 PolarHBondContact O-N 2.79Å; E378-K381 PolarHBondContact O-N 2.86Å; S379-K381 PolarHBondContact O-N 3.08Å; K381-H384 PolarHBondContact O-N 3.28Å; K381-Q385 WeakPolarHBondContact O-CG 3.32Å; K381-Q385 PolarHBondContact O-N 3.36Å
382Q93Very high89.1Confident130 Ų130102.8 Ų102.861%0.60751%0.508SS*.Hα-helixtrans-62.7-45.5175.3-72.6175.44.700111.5E378 S379 H384 Q385 H386E378-Q382 WeakPolarHBondContact O-CB 3.33Å; E378-Q382 VanDerWaalsContact O-CG 3.3Å; E378-Q382 WeakPolarHBondContact O-CG 3.33Å; E378-Q382 PolarHBondContact O-N 3.1Å; S379-Q382 PolarHBondContact O-N 2.78Å; Q382-H384 VanDerWaalsContact C-N 3.33Å; Q382-H384 PolarHBondContact O-N 2.92Å; Q382-Q385 PolarHBondContact O-N 2.87Å; Q382-H386 WeakPolarHBondContact O-CB 3.47Å; Q382-H386 PolarHBondContact O-N 2.8Å
383L94.3Very high90.2Very high95 Ų95102.2 Ų102.250%0.49750%0.498SS..Hα-helixtrans-61-42.2176.3-177.565.1000111.6S379 N380 H386 N387S379-L383 WeakPolarHBondContact O-CB 3.34Å; S379-L383 PolarHBondContact O-N 2.86Å; N380-L383 PolarHBondContact O-N 3.21Å; L383-H386 WeakPolarHBondContact O-CB 3.39Å; L383-H386 PolarHBondContact O-N 2.91Å; L383-N387 WeakPolarHBondContact O-CB 3.28Å; L383-N387 VanDerWaalsContact O-CG 3.24Å; L383-N387 PolarHBondContact O-N 3.46Å; L383-N387 PolarHBondContact O-ND2 3.25Å
384H90.7Very high91.3Very high125 Ų125104.4 Ų104.458%0.57950%0.5SS*.Hα-helixtrans-62.4-47.3176-174.680.6000111.6N380 K381 Q382 H386 N387 V388N380-H384 VanDerWaalsContact O-CB 3.3Å; N380-H384 WeakPolarHBondContact O-CB 3.41Å; N380-H384 PolarHBondContact O-N 3.14Å; K381-H384 PolarHBondContact O-N 3.28Å; Q382-H384 VanDerWaalsContact C-N 3.33Å; Q382-H384 PolarHBondContact O-N 2.92Å; H384-H386 VanDerWaalsContact C-N 3.31Å; H384-H386 PolarHBondContact O-N 3.22Å; H384-N387 PolarHBondContact O-N 3.16Å; H384-V388 WeakPolarHBondContact O-CG2 3.14Å; H384-V388 PolarHBondContact O-N 3.41Å
385Q92.8Very high92.3Very high107 Ų107102.5 Ų102.550%0.550%0.495SS..Hα-helixtrans-60.2-40.8175.6-75.2178-13.200112K381 Q382 V388 T389K381-Q385 WeakPolarHBondContact O-CG 3.32Å; K381-Q385 PolarHBondContact O-N 3.36Å; Q382-Q385 PolarHBondContact O-N 2.87Å; Q385-V388 PolarHBondContact O-N 3.33Å; Q385-T389 WeakPolarHBondContact O-CB 3.35Å; Q385-T389 PolarHBondContact O-N 3.04Å; Q385-T389 PolarHBondContact O-OG1 2.82Å
386H95.4Very high93Very high102 Ų102100.1 Ų100.147%0.47249%0.486SS..Hα-helixtrans-60.2-47.6173.9-175.984.7000111.4Q382 L383 H384 V388 T389 Q390Q382-H386 WeakPolarHBondContact O-CB 3.47Å; Q382-H386 PolarHBondContact O-N 2.8Å; L383-H386 WeakPolarHBondContact O-CB 3.39Å; L383-H386 PolarHBondContact O-N 2.91Å; H384-H386 VanDerWaalsContact C-N 3.31Å; H384-H386 PolarHBondContact O-N 3.22Å; H386-V388 PolarHBondContact O-N 3.4Å; H386-T389 WeakPolarHBondContact O-CB 3.23Å; H386-T389 PolarHBondContact O-N 2.97Å; H386-Q390 WeakPolarHBondContact NE2-CG 3.1Å; H386-Q390 PolarHBondContact NE2-NE2 3.46Å; H386-Q390 WeakPolarHBondContact O-CG 3.15Å; H386-Q390 PolarHBondContact O-N 2.96Å
387N95.9Very high93.5Very high70 Ų70105 Ų10537%0.37450%0.498SS..Hα-helixtrans-62.9-40.6179-73.6-24.7000112.7L383 H384 Q390 R391L383-N387 WeakPolarHBondContact O-CB 3.28Å; L383-N387 VanDerWaalsContact O-CG 3.24Å; L383-N387 PolarHBondContact O-N 3.46Å; L383-N387 PolarHBondContact O-ND2 3.25Å; H384-N387 PolarHBondContact O-N 3.16Å; N387-Q390 PolarHBondContact O-N 3.15Å; N387-R391 WeakPolarHBondContact O-CB 3.12Å; N387-R391 VanDerWaalsContact O-CG 3.29Å; N387-R391 WeakPolarHBondContact O-CG 3.19Å; N387-R391 PolarHBondContact O-N 3.49Å
388V94.6Very high94Very high74 Ų74102.6 Ų102.645%0.44849%0.494SS..Hα-helixtrans-62.2-45174.2171.30000110.5H384 Q385 H386 R391 H392H384-V388 WeakPolarHBondContact O-CG2 3.14Å; H384-V388 PolarHBondContact O-N 3.41Å; Q385-V388 PolarHBondContact O-N 3.33Å; H386-V388 PolarHBondContact O-N 3.4Å; V388-R391 PolarHBondContact O-N 3.42Å; V388-H392 PolarHBondContact O-N 3.02Å
389T95.9Very high94.2Very high78 Ų78106.1 Ų106.148%0.47950%0.503SS..Hα-helixtrans-62.3-45.4178-54.30000111.4Q385 H386 R391 H392 I393Q385-T389 WeakPolarHBondContact O-CB 3.35Å; Q385-T389 PolarHBondContact O-N 3.04Å; Q385-T389 PolarHBondContact O-OG1 2.82Å; H386-T389 WeakPolarHBondContact O-CB 3.23Å; H386-T389 PolarHBondContact O-N 2.97Å; T389-R391 PolarHBondContact O-N 3.42Å; T389-H392 WeakPolarHBondContact O-CB 3.08Å; T389-H392 PolarHBondContact O-N 3.15Å; T389-I393 HydrophobicContact CG2-CD1 4.11Å; T389-I393 WeakPolarHBondContact O-CG1 2.89Å; T389-I393 PolarHBondContact O-N 3.47Å
390Q96.5Very high94.2Very high68 Ų68110 Ų11032%0.31851%0.511SS..Hα-helixtrans-61.9-42.2176.5-73.1-65.6-16.900112.3H386 N387 H392 I393 R394H386-Q390 WeakPolarHBondContact NE2-CG 3.1Å; H386-Q390 PolarHBondContact NE2-NE2 3.46Å; H386-Q390 WeakPolarHBondContact O-CG 3.15Å; H386-Q390 PolarHBondContact O-N 2.96Å; N387-Q390 PolarHBondContact O-N 3.15Å; Q390-H392 VanDerWaalsContact C-N 3.32Å; Q390-H392 PolarHBondContact O-N 3.1Å; Q390-I393 PolarHBondContact O-N 2.85Å; Q390-R394 VanDerWaalsContact O-CG 3.32Å; Q390-R394 WeakPolarHBondContact O-CG 3.04Å; Q390-R394 PolarHBondContact O-N 3.46Å
391R96.2Very high94.2Very high182 Ų182110 Ų11069%0.68751%0.51SS*.Hα-helixtrans-61.1-42.3174.5-75.5175.7-176.6-176.81.2111.3N387 V388 T389 R394 S395N387-R391 WeakPolarHBondContact O-CB 3.12Å; N387-R391 VanDerWaalsContact O-CG 3.29Å; N387-R391 WeakPolarHBondContact O-CG 3.19Å; N387-R391 PolarHBondContact O-N 3.49Å; V388-R391 PolarHBondContact O-N 3.42Å; T389-R391 PolarHBondContact O-N 3.42Å; R391-R394 PolarHBondContact O-N 3.49Å; R391-S395 WeakPolarHBondContact O-CB 3.26Å; R391-S395 PolarHBondContact O-N 2.92Å
392H94.6Very high94.2Very high108 Ų108108.9 Ų108.950%0.551%0.51SS..Hα-helixtrans-62.3-46.6176.8-169.173.9000111.8V388 T389 Q390 R394 S395 Q396V388-H392 PolarHBondContact O-N 3.02Å; T389-H392 WeakPolarHBondContact O-CB 3.08Å; T389-H392 PolarHBondContact O-N 3.15Å; Q390-H392 VanDerWaalsContact C-N 3.32Å; Q390-H392 PolarHBondContact O-N 3.1Å; H392-R394 PolarHBondContact O-N 2.99Å; H392-S395 WeakPolarHBondContact O-CB 3.33Å; H392-S395 PolarHBondContact O-N 2.93Å; H392-Q396 PolarHBondContact CD2-NE2 2.99Å; H392-Q396 VanDerWaalsContact CD2-NE2 3.34Å; H392-Q396 PolarHBondContact NE2-NE2 3.37Å; H392-Q396 WeakPolarHBondContact O-CG 3.43Å; H392-Q396 PolarHBondContact O-N 2.84Å
393I96Very high94Very high66 Ų66109.6 Ų109.634%0.33851%0.511SS..Hα-helixtrans-59.3-45.5176.6-68.1166.1000111.2T389 Q390 S395 Q396 K397T389-I393 HydrophobicContact CG2-CD1 4.11Å; T389-I393 WeakPolarHBondContact O-CG1 2.89Å; T389-I393 PolarHBondContact O-N 3.47Å; Q390-I393 PolarHBondContact O-N 2.85Å; I393-S395 VanDerWaalsContact C-N 3.34Å; I393-S395 PolarHBondContact O-N 3.1Å; I393-Q396 PolarHBondContact O-N 2.81Å; I393-K397 PolarHBondContact O-N 3.43Å
394R95.9Very high93.8Very high171 Ų171109.6 Ų109.665%0.64552%0.515SS*.Hα-helixtrans-60.8-44.2176.9-71.5175.4-170.7-171.92.5111.3Q390 R391 H392 Q396 K397 M398Q390-R394 VanDerWaalsContact O-CG 3.32Å; Q390-R394 WeakPolarHBondContact O-CG 3.04Å; Q390-R394 PolarHBondContact O-N 3.46Å; R391-R394 PolarHBondContact O-N 3.49Å; H392-R394 PolarHBondContact O-N 2.99Å; R394-Q396 PolarHBondContact O-N 3.09Å; R394-K397 PolarHBondContact O-N 3.13Å; R394-M398 WeakPolarHBondContact O-CG 3.03Å; R394-M398 PolarHBondContact O-N 3.28Å
395S95Very high93.6Very high52 Ų52108.9 Ų108.936%0.36452%0.515SS..Hα-helixtrans-61.9-42.9176.7-170.40000112R391 H392 I393 K397 M398 R399R391-S395 WeakPolarHBondContact O-CB 3.26Å; R391-S395 PolarHBondContact O-N 2.92Å; H392-S395 WeakPolarHBondContact O-CB 3.33Å; H392-S395 PolarHBondContact O-N 2.93Å; I393-S395 VanDerWaalsContact C-N 3.34Å; I393-S395 PolarHBondContact O-N 3.1Å; S395-K397 PolarHBondContact O-N 3.43Å; S395-M398 PolarHBondContact O-N 2.82Å; S395-R399 WeakPolarHBondContact O-CG 3.49Å; S395-R399 PolarHBondContact O-N 2.84Å
396Q95.2Very high93Very high92 Ų92109.8 Ų109.843%0.4352%0.519SS..Hα-helixtrans-62.7-41.9175.3-72.2-169.71.800112.6H392 I393 R394 R399 K400H392-Q396 PolarHBondContact CD2-NE2 2.99Å; H392-Q396 VanDerWaalsContact CD2-NE2 3.34Å; H392-Q396 PolarHBondContact NE2-NE2 3.37Å; H392-Q396 WeakPolarHBondContact O-CG 3.43Å; H392-Q396 PolarHBondContact O-N 2.84Å; I393-Q396 PolarHBondContact O-N 2.81Å; R394-Q396 PolarHBondContact O-N 3.09Å; Q396-R399 PolarHBondContact O-N 3.48Å; Q396-K400 PolarHBondContact O-N 3.45Å
397K94.9Very high92.5Very high147 Ų147109 Ų10964%0.63952%0.519SS*.Hα-helixtrans-60.8-45.4175.6-76.1-175.8178.3-175.40111.5I393 R394 S395 K400 L401I393-K397 PolarHBondContact O-N 3.43Å; R394-K397 PolarHBondContact O-N 3.13Å; S395-K397 PolarHBondContact O-N 3.43Å; K397-K400 PolarHBondContact O-N 3.06Å; K397-L401 PolarHBondContact O-N 3.49Å
398M92.7Very high91.8Very high104 Ų104108 Ų10851%0.51252%0.517SS..Hα-helixtrans-62.8-41.8176.7-71.3-56.9-61.900112.4R394 S395 K400 L401 N402R394-M398 WeakPolarHBondContact O-CG 3.03Å; R394-M398 PolarHBondContact O-N 3.28Å; S395-M398 PolarHBondContact O-N 2.82Å; M398-K400 VanDerWaalsContact C-N 3.34Å; M398-K400 PolarHBondContact O-N 3.12Å; M398-L401 PolarHBondContact O-N 3.21Å; M398-N402 WeakPolarHBondContact O-CB 3.49Å; M398-N402 PolarHBondContact O-N 3.03Å
399R93.3Very high91Very high176 Ų176107.7 Ų107.766%0.66452%0.515SS*.Hα-helixtrans-60.8-42.1175.1-73.1177.3-176-175.9-0.5112.2S395 Q396 K403S395-R399 WeakPolarHBondContact O-CG 3.49Å; S395-R399 PolarHBondContact O-N 2.84Å; Q396-R399 PolarHBondContact O-N 3.48Å; R399-K403 WeakPolarHBondContact O-CB 3.28Å; R399-K403 PolarHBondContact O-N 2.75Å
400K92.3Very high90Very high149 Ų149107.5 Ų107.565%0.64851%0.511SS*.Hα-helixtrans-63.9-45.6175.4-75.6-176.2178.9-177.20111.5Q396 K397 M398 K403 T404Q396-K400 PolarHBondContact O-N 3.45Å; K397-K400 PolarHBondContact O-N 3.06Å; M398-K400 VanDerWaalsContact C-N 3.34Å; M398-K400 PolarHBondContact O-N 3.12Å; K400-K403 PolarHBondContact O-N 3.26Å; K400-T404 PolarHBondContact O-N 3.04Å; K400-T404 PolarHBondContact O-OG1 2.93Å; K400-T404 VanDerWaalsContact O-OG1 3.07Å
401L91.5Very high88.9Confident102 Ų102111.7 Ų111.753%0.53453%0.529SS..Hα-helixtrans-60.2-48.1178.3-175.467.4000111.7K397 M398 K403 T404 L405K397-L401 PolarHBondContact O-N 3.49Å; M398-L401 PolarHBondContact O-N 3.21Å; L401-K403 VanDerWaalsContact C-N 3.3Å; L401-K403 PolarHBondContact O-N 2.64Å; L401-T404 PolarHBondContact O-N 3.39Å; L401-T404 VanDerWaalsContact O-N 3.17Å; L401-L405 PolarHBondContact O-N 3.23Å
402N90.9Very high87.8Confident89 Ų89110.1 Ų110.148%0.47653%0.529SS..Hα-helixtrans-61.6-39.1178-721000111.8M398 L405 Q406M398-N402 WeakPolarHBondContact O-CB 3.49Å; M398-N402 PolarHBondContact O-N 3.03Å; N402-L405 PolarHBondContact O-N 2.91Å; N402-Q406 WeakPolarHBondContact O-CB 3.19Å; N402-Q406 PolarHBondContact O-N 3.38Å
403K89.7Confident86.6Confident145 Ų145111.2 Ų111.263%0.6354%0.538SS*.Hα-helixtrans-64.6-39.8175.8-167.8174.6-176.1177.60112R399 K400 L401 N407R399-K403 WeakPolarHBondContact O-CB 3.28Å; R399-K403 PolarHBondContact O-N 2.75Å; K400-K403 PolarHBondContact O-N 3.26Å; L401-K403 VanDerWaalsContact C-N 3.3Å; L401-K403 PolarHBondContact O-N 2.64Å; K403-N407 WeakPolarHBondContact O-CB 3.44Å; K403-N407 PolarHBondContact O-N 3.03Å; K403-N407 PolarHBondContact O-OD1 3.47Å
404T89.3Confident84.9Confident94 Ų94114.9 Ų114.958%0.57756%0.558SS**Hα-helixtrans-65.5-42.9175.2-54.70000111.6K400 L401 Q406 N407 S408K400-T404 PolarHBondContact O-N 3.04Å; K400-T404 PolarHBondContact O-OG1 2.93Å; K400-T404 VanDerWaalsContact O-OG1 3.07Å; L401-T404 PolarHBondContact O-N 3.39Å; L401-T404 VanDerWaalsContact O-N 3.17Å; T404-Q406 VanDerWaalsContact C-N 3.35Å; T404-N407 PolarHBondContact O-N 3.49Å; T404-S408 PolarHBondContact O-N 3.42Å; T404-S408 PolarHBondContact O-OG 2.75Å
405L86.3Confident82.9Confident111 Ų111115.4 Ų115.458%0.58158%0.58SS**Hα-helixtrans-64.5-40.2178.3-158.180.7000111.6L401 N402 S408 V409L401-L405 PolarHBondContact O-N 3.23Å; N402-L405 PolarHBondContact O-N 2.91Å; L405-S408 WeakPolarHBondContact CA-OG 3.24Å; L405-S408 PolarHBondContact O-N 3.15Å; L405-S408 PolarHBondContact O-OG 2.86Å; L405-V409 WeakPolarHBondContact O-CG2 3.48Å; L405-V409 PolarHBondContact O-N 2.69Å
406Q81.9Confident82.3Confident125 Ų125118.6 Ų118.658%0.58459%0.591SS**Hα-helixtrans-67.2-42.3176.6-165.1146.85.900111.3N402 T404 S408 V409 D410N402-Q406 WeakPolarHBondContact O-CB 3.19Å; N402-Q406 PolarHBondContact O-N 3.38Å; T404-Q406 VanDerWaalsContact C-N 3.35Å; Q406-S408 VanDerWaalsContact C-N 3.29Å; Q406-S408 PolarHBondContact O-N 2.59Å; Q406-V409 PolarHBondContact O-N 3.09Å; Q406-D410 WeakPolarHBondContact O-CB 3.32Å; Q406-D410 VanDerWaalsContact O-CG 3.23Å; Q406-D410 PolarHBondContact O-N 3Å
407N84Confident81.6Confident86 Ų86120 Ų12046%0.4660%0.599SS.*Hα-helixtrans-63.1-30.5173.9-72.5-9.5000113.6K403 T404 K411K403-N407 WeakPolarHBondContact O-CB 3.44Å; K403-N407 PolarHBondContact O-N 3.03Å; K403-N407 PolarHBondContact O-OD1 3.47Å; T404-N407 PolarHBondContact O-N 3.49Å; N407-K411 WeakPolarHBondContact O-CB 3.44Å; N407-K411 WeakPolarHBondContact O-CG 3.47Å; N407-K411 PolarHBondContact O-N 2.91Å
408S80.4Confident80.9Confident50 Ų50118.5 Ų118.535%0.3560%0.597SS.*Hα-helixtrans-74.4-41.2174.755.90000111.7T404 L405 Q406 K411 E412T404-S408 PolarHBondContact O-N 3.42Å; T404-S408 PolarHBondContact O-OG 2.75Å; L405-S408 WeakPolarHBondContact CA-OG 3.24Å; L405-S408 PolarHBondContact O-N 3.15Å; L405-S408 PolarHBondContact O-OG 2.86Å; Q406-S408 VanDerWaalsContact C-N 3.29Å; Q406-S408 PolarHBondContact O-N 2.59Å; S408-K411 WeakPolarHBondContact O-CB 3.35Å; S408-K411 PolarHBondContact O-N 2.81Å; S408-E412 PolarHBondContact O-N 3.17Å
409V78.3Confident80.2Confident67 Ų67119.4 Ų119.441%0.40660%0.602SS.*Hα-helixtrans-63.9-43.7175.6172.20000110.9L405 Q406 K411 E412 L413L405-V409 WeakPolarHBondContact O-CG2 3.48Å; L405-V409 PolarHBondContact O-N 2.69Å; Q406-V409 PolarHBondContact O-N 3.09Å; V409-K411 PolarHBondContact O-N 3.22Å; V409-E412 PolarHBondContact O-N 2.74Å; V409-L413 HydrophobicContact CG1-CD1 3.76Å; V409-L413 PolarHBondContact O-N 3.22Å
410D75.3Confident79.3Confident74 Ų74115.8 Ų115.840%0.39660%0.598SS.*Hα-helixtrans-64.6-28.5176.1-68.3-20.2000112.2Q406 N414Q406-D410 WeakPolarHBondContact O-CB 3.32Å; Q406-D410 VanDerWaalsContact O-CG 3.23Å; Q406-D410 PolarHBondContact O-N 3Å; D410-N414 WeakPolarHBondContact O-CB 3.36Å; D410-N414 PolarHBondContact O-N 2.98Å; D410-N414 PolarHBondContact O-ND2 3.2Å
411K72.9Confident78.5Confident156 Ų156113.6 Ų113.668%0.67860%0.595SS**Hα-helixtrans-73.5-41.1172.3-83.3-178178.4-172.20112.1N407 S408 V409 L413 N414 V415N407-K411 WeakPolarHBondContact O-CB 3.44Å; N407-K411 WeakPolarHBondContact O-CG 3.47Å; N407-K411 PolarHBondContact O-N 2.91Å; S408-K411 WeakPolarHBondContact O-CB 3.35Å; S408-K411 PolarHBondContact O-N 2.81Å; V409-K411 PolarHBondContact O-N 3.22Å; K411-L413 VanDerWaalsContact C-N 3.32Å; K411-N414 PolarHBondContact O-N 2.69Å; K411-V415 WeakPolarHBondContact O-CG2 3.38Å; K411-V415 PolarHBondContact O-N 3.19Å
412E73.5Confident77.5Confident149 Ų149114.4 Ų114.470%0.69660%0.599SS**Hα-helixtrans-67.1-32.7176.8-75.5-180175.300112.4S408 V409S408-E412 PolarHBondContact O-N 3.17Å; V409-E412 PolarHBondContact O-N 2.74Å
413L69.4Low76.5Confident130 Ų130116.4 Ų116.468%0.68161%0.609SS**Hα-helixtrans-76.4-20176.2-80.1156.8000114.2V409 K411V409-L413 HydrophobicContact CG1-CD1 3.76Å; V409-L413 PolarHBondContact O-N 3.22Å; K411-L413 VanDerWaalsContact C-N 3.32Å
414N60.6Low75.4Confident143 Ų143114 Ų11477%0.76561%0.607SS**THydrogen-bonded Turntrans-96.10.9179.1-78.7-47.4000113.5D410 K411D410-N414 WeakPolarHBondContact O-CB 3.36Å; D410-N414 PolarHBondContact O-N 2.98Å; D410-N414 PolarHBondContact O-ND2 3.2Å; K411-N414 PolarHBondContact O-N 2.69Å
415V53.2Low74.2Confident183 Ų183115.8 Ų115.8100%1.10961%0.61SS**  trans-102.90170.6177.30000108K411K411-V415 WeakPolarHBondContact O-CG2 3.38Å; K411-V415 PolarHBondContact O-N 3.19Å

Retrieved 415 of 415 residues in 147.2 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).