A0A087YJA4_POEFO Loading...

Pentraxin family member

AlphaFold DB , UniProt , Accession A0A087YJA4, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 222 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M44.2Very low46.6Very low214 Ų214150.2 Ų150.2100%1.05481%0.807SS**  0100.70-148169.984.300106.8F3M1-F3 HydrophobicContact CE-CE2 3.85Å; M1-F3 HydrophobicContact CE-CZ 4.39Å
2L42.4Very low47.4Very low155 Ų155144.1 Ų144.181%0.81279%0.792SS**  trans-85.8111.6-174-156.378.6000108.1F4L2-F4 HydrophobicContact CD2-CE2 4.25Å; L2-F4 PolarHBondContact O-N 3.24Å
3F43.6Very low48.9Very low174 Ų174135.1 Ų135.176%0.76375%0.749SS**  trans-74.8105.4175.7-97.5-93000109.2M1 L5M1-F3 HydrophobicContact CE-CE2 3.85Å; M1-F3 HydrophobicContact CE-CZ 4.39Å; F3-L5 PolarHBondContact O-N 3.22Å
4F43.1Very low51.5Low173 Ų173132.8 Ų132.876%0.75974%0.74SS**  trans-73.7102.8164.3-98.7-91.1000108.4L2 L6L2-F4 HydrophobicContact CD2-CE2 4.25Å; L2-F4 PolarHBondContact O-N 3.24Å; F4-L6 PolarHBondContact O-N 3.04Å
5L46Very low54.2Low153 Ų153128.9 Ų128.980%0.80172%0.723SS**  trans-67.697.3162.6-87.9148.3000107.6F3 L7F3-L5 PolarHBondContact O-N 3.22Å; L5-L7 VanDerWaalsContact C-N 3.31Å; L5-L7 PolarHBondContact O-N 2.9Å
6L46.6Very low56.8Low152 Ų152125.8 Ų125.880%0.79670%0.701SS**  trans-6496.7164-79.6158.6000107.3F4 V8F4-L6 PolarHBondContact O-N 3.04Å; L6-V8 PolarHBondContact O-N 2.96Å
7L46.2Very low59.1Low155 Ų155124.4 Ų124.481%0.81269%0.692SS**  trans-66.990.6165.3-75164.3000107.1L5 T9L5-L7 VanDerWaalsContact C-N 3.31Å; L5-L7 PolarHBondContact O-N 2.9Å; L7-T9 VanDerWaalsContact C-N 3.34Å; L7-T9 PolarHBondContact O-N 2.86Å
8V50.9Low61.2Low127 Ų127117.5 Ų117.577%0.7765%0.654SS**  trans-69.798.7168.5-166.50000105.8L6 S10L6-V8 PolarHBondContact O-N 2.96Å; V8-S10 VanDerWaalsContact C-N 3.26Å; V8-S10 PolarHBondContact O-N 3.02Å
9T47.2Very low62.8Low123 Ų123113.9 Ų113.976%0.75564%0.637SS**  trans-6692.1169.9500000107.3L7 C11L7-T9 VanDerWaalsContact C-N 3.34Å; L7-T9 PolarHBondContact O-N 2.86Å; T9-C11 PolarHBondContact O-N 2.82Å
10S48.4Very low64.3Low104 Ų104113.7 Ų113.773%0.72764%0.635SS**  trans-67.4103165.167.20000106.4V8 A12V8-S10 VanDerWaalsContact C-N 3.26Å; V8-S10 PolarHBondContact O-N 3.02Å; S10-A12 PolarHBondContact O-N 3.04Å
11C53.5Low65.8Low122 Ų122112.1 Ų112.182%0.82462%0.621SS**  trans-63.190.9160.7-77.20000106.4T9 A13T9-C11 PolarHBondContact O-N 2.82Å; C11-A13 PolarHBondContact O-N 3.08Å
12A56.8Low68.4Low77 Ų77102 Ų10264%0.63657%0.571SS**  trans-56.2121.5164.500000105.9S10 T14S10-A12 PolarHBondContact O-N 3.04Å; A12-T14 PolarHBondContact O-N 3.17Å; A12-T14 VanDerWaalsContact O-N 3.08Å
13A67.3Low71.1Confident27 Ų2794.7 Ų94.722%0.22353%0.533CS..  trans-66.2116-179.700000107C11 E205C11-A13 PolarHBondContact O-N 3.08Å; A13-E205 HydrophobicContact CB-CG 3.53Å; A13-E205 VanDerWaalsContact O-CG 3.24Å; A13-E205 WeakPolarHBondContact O-CG 3.36Å
14T84.6Confident73.7Confident103 Ų10387.1 Ų87.163%0.63250%0.501SS*.  trans-77.2134.4179.749.20000109A12 Q16A12-T14 PolarHBondContact O-N 3.17Å; A12-T14 VanDerWaalsContact O-N 3.08Å; T14-Q16 PolarHBondContact O-N 3.33Å
15P92.5Very high76.3Confident74 Ų7479.1 Ų79.148%0.48147%0.466SS..  trans-53.7132.1174.3-26.133.9000111.4S203 L204P15-S203 WeakPolarHBondContact CB-OG 3.35Å; P15-L204 WeakPolarHBondContact CA-O 3.19Å
16Q95.7Very high78.7Confident80 Ų8075 Ų7537%0.37445%0.449SS..BIsolated β-bridgetrans-110.6142.1178.9-59.4-176.642.600110.5T14 L18 S203 L204 F206T14-Q16 PolarHBondContact O-N 3.33Å; Q16-L18 HydrophobicContact CB-CD2 4.4Å; Q16-S203 CarbonylContact O-C 3.57Å; Q16-S203 WeakPolarHBondContact O-CA 3.48Å; Q16-L204 PolarHBondContact N-O 3.15Å; Q16-L204 PolarHBondContact O-N 3.02Å; Q16-F206 HydrophobicContact CB-CE1 4.06Å; Q16-F206 HydrophobicContact CG-CE1 4.19Å
17N96.3Very high81.2Confident101 Ų10173.2 Ų73.254%0.5444%0.436SS..  trans-82.8119.8170.2-175.7-17.3000110.1S19 N202N17-S19 WeakPolarHBondContact OD1-CB 3.49Å; N17-S19 PolarHBondContact OD1-N 3.22Å; N17-S19 PolarHBondContact OD1-OG 2.88Å; N17-N202 WeakPolarHBondContact CA-O 3.29Å; N17-N202 WeakPolarHBondContact CB-O 3.24Å
18L96.8Very high83.7Confident1 Ų170 Ų701%0.00542%0.417CS..  trans-112.616.6-179.6-55.6175.8000113.7Q16 D20 K21 F23 W201 L204 F206 I214Q16-L18 HydrophobicContact CB-CD2 4.4Å; L18-D20 PolarHBondContact O-N 2.89Å; L18-K21 HydrophobicContact CB-CB 4.16Å; L18-K21 HydrophobicContact CD2-CB 4.17Å; L18-K21 HydrophobicContact CD2-CD 3.99Å; L18-K21 WeakPolarHBondContact O-CA 3.34Å; L18-K21 PolarHBondContact O-N 3Å; L18-F23 HydrophobicContact CD1-CE1 4.4Å; L18-F23 HydrophobicContact CD1-CE2 4.25Å; L18-F23 HydrophobicContact CD1-CZ 3.77Å; L18-W201 HydrophobicContact CB-CD2 4.02Å; L18-W201 HydrophobicContact CB-CG 4.14Å; L18-W201 HydrophobicContact CB-CZ2 4.01Å; L18-W201 VanDerWaalsContact CB-NE1 3.34Å; L18-W201 WeakPolarHBondContact CB-O 3.4Å; L18-W201 HydrophobicContact CD1-CD2 4.17Å; L18-W201 HydrophobicContact CD1-CE3 4.21Å; L18-W201 HydrophobicContact CD1-CH2 4.06Å; L18-W201 HydrophobicContact CD1-CZ2 3.92Å; L18-W201 HydrophobicContact CD1-CZ3 4.19Å; L18-W201 PolarHBondContact N-O 3.13Å; L18-W201 VanDerWaalsContact N-O 3.1Å; L18-W201 VanDerWaalsContact O-CD1 3.24Å; L18-W201 PolarHBondContact O-NE1 2.94Å; L18-L204 HydrophobicContact CD1-CB 4.18Å; L18-L204 HydrophobicContact CD1-CD2 3.87Å; L18-F206 HydrophobicContact CD1-CD1 4.38Å; L18-F206 HydrophobicContact CD1-CE1 3.92Å; L18-F206 HydrophobicContact CD2-CE1 4.27Å; L18-F206 HydrophobicContact CG-CE1 4.46Å; L18-I214 HydrophobicContact CD2-CG2 4.42Å
19S91.7Very high85.9Confident49 Ų4965.2 Ų65.234%0.34339%0.388SS..THydrogen-bonded Turntrans-48.5-37.7-172.8-60.90000114.9N17 N202N17-S19 WeakPolarHBondContact OD1-CB 3.49Å; N17-S19 PolarHBondContact OD1-N 3.22Å; N17-S19 PolarHBondContact OD1-OG 2.88Å; S19-N202 VanDerWaalsContact OG-CG 3.32Å; S19-N202 PolarHBondContact OG-OD1 2.64Å
20D92.1Very high88.4Confident110 Ų11063.4 Ų63.459%0.58837%0.374SS*.THydrogen-bonded Turntrans-109.717.9178.5-59.9-51.9000112.9L18 N216 Q217L18-D20 PolarHBondContact O-N 2.89Å; D20-N216 CarbonylContact O-C 3.58Å; D20-N216 WeakPolarHBondContact O-CA 3.36Å; D20-Q217 PolarHBondContact O-N 3.4Å
21K96.8Very high90.7Very high80 Ų8062.3 Ų62.335%0.34836%0.363SS..EExtended strand (participates in β ladder)trans-117.1160.4-176.2-55.3-164.1179.6-159.80112.1L18 W201 I214 E215 Q217L18-K21 HydrophobicContact CB-CB 4.16Å; L18-K21 HydrophobicContact CD2-CB 4.17Å; L18-K21 HydrophobicContact CD2-CD 3.99Å; L18-K21 WeakPolarHBondContact O-CA 3.34Å; L18-K21 PolarHBondContact O-N 3Å; K21-W201 PolarHBondContact O-NE1 2.87Å; K21-I214 HydrophobicContact CB-CG2 4.08Å; K21-I214 HydrophobicContact CD-CG2 3.66Å; K21-I214 HydrophobicContact CG-CG2 4.44Å; K21-E215 CarbonylContact C-O 3Å; K21-E215 WeakPolarHBondContact CA-O 3.22Å; K21-E215 WeakPolarHBondContact CB-O 3.41Å; K21-Q217 WeakPolarHBondContact O-CG 3.14Å; K21-Q217 PolarHBondContact O-NE2 3.08Å
22M97.9Very high92.9Very high2 Ų256.9 Ų56.91%0.0133%0.327CS..EExtended strand (participates in β ladder)trans-136.2153.2173.862.8-173.6-17200110.5W106 M168 M169 I214 E215 Q217 Q218M22-W106 HydrophobicContact CB-CH2 4.44Å; M22-W106 HydrophobicContact SD-CH2 4.21Å; M22-W106 HydrophobicContact SD-CZ2 3.81Å; M22-M168 HydrophobicContact CE-CG 4.08Å; M22-M168 HydrophobicContact CE-SD 3.59Å; M22-M168 VanDerWaalsContact CE-SD 3.59Å; M22-M168 HydrophobicContact SD-CB 3.97Å; M22-M168 HydrophobicContact SD-CG 3.95Å; M22-M168 HydrophobicContact SD-SD 3.72Å; M22-M169 CarbonylContact C-O 3.58Å; M22-M169 VanDerWaalsContact CA-O 3.3Å; M22-M169 WeakPolarHBondContact CA-O 3.48Å; M22-M169 WeakPolarHBondContact CB-O 3.27Å; M22-I214 WeakPolarHBondContact O-CA 3.41Å; M22-E215 HydrophobicContact CE-CB 3.87Å; M22-E215 HydrophobicContact CG-CB 4.25Å; M22-E215 PolarHBondContact N-O 2.79Å; M22-E215 PolarHBondContact O-N 3.37Å; M22-Q217 HydrophobicContact CB-CG 4.11Å; M22-Q218 HydrophobicContact CE-CG 4.13Å
23F98.6Very high94.9Very high1 Ų153.8 Ų53.80%0.00430%0.299CS..EExtended strand (participates in β ladder)trans-87.2135.2162-65.7-49.1000109.5L18 F25 V34 L148 M168 M169 W201 L204 F206 I208 V212 L213 I214L18-F23 HydrophobicContact CD1-CE1 4.4Å; L18-F23 HydrophobicContact CD1-CE2 4.25Å; L18-F23 HydrophobicContact CD1-CZ 3.77Å; F23-F25 HydrophobicContact CB-CE2 3.77Å; F23-F25 HydrophobicContact CB-CZ 4.07Å; F23-V34 HydrophobicContact CD1-CG2 4.07Å; F23-V34 HydrophobicContact CD2-CG1 4.5Å; F23-V34 HydrophobicContact CD2-CG2 3.84Å; F23-V34 HydrophobicContact CE1-CG2 4.22Å; F23-V34 HydrophobicContact CE2-CB 4.4Å; F23-V34 HydrophobicContact CE2-CG1 3.89Å; F23-V34 HydrophobicContact CE2-CG2 4.02Å; F23-V34 HydrophobicContact CG-CG2 3.9Å; F23-V34 HydrophobicContact CZ-CG1 3.97Å; F23-V34 HydrophobicContact CZ-CG2 4.21Å; F23-L148 HydrophobicContact CD2-CD1 4.14Å; F23-L148 HydrophobicContact CE2-CD1 4.27Å; F23-M168 CarbonylContact O-C 3.59Å; F23-M168 VanDerWaalsContact O-CA 3.29Å; F23-M168 WeakPolarHBondContact O-CA 3.25Å; F23-M169 PolarHBondContact N-O 3.23Å; F23-M169 PolarHBondContact O-N 3.14Å; F23-W201 AromaticContact CD2-CH2 3.37Å; F23-W201 HydrophobicContact CD2-CH2 3.37Å; F23-W201 HydrophobicContact CD2-CZ2 4.44Å; F23-W201 AromaticContact CD2-CZ3 3.89Å; F23-W201 HydrophobicContact CD2-CZ3 3.89Å; F23-W201 AromaticContact CE2-CH2 3.42Å; F23-W201 HydrophobicContact CE2-CH2 3.42Å; F23-W201 VanDerWaalsContact CE2-CH2 3.42Å; F23-W201 HydrophobicContact CE2-CZ2 4.48Å; F23-W201 AromaticContact CE2-CZ3 3.6Å; F23-W201 HydrophobicContact CE2-CZ3 3.6Å; F23-W201 HydrophobicContact CG-CH2 4.15Å; F23-W201 HydrophobicContact CZ-CH2 4.26Å; F23-L204 HydrophobicContact CE2-CD2 4.21Å; F23-L204 HydrophobicContact CZ-CD2 4.41Å; F23-F206 HydrophobicContact CE1-CD2 4.14Å; F23-F206 HydrophobicContact CE1-CE1 4.46Å; F23-F206 AromaticContact CE1-CE2 3.79Å; F23-F206 HydrophobicContact CE1-CE2 3.79Å; F23-F206 AromaticContact CE1-CZ 3.97Å; F23-F206 HydrophobicContact CE1-CZ 3.97Å; F23-F206 HydrophobicContact CZ-CD1 4.06Å; F23-F206 AromaticContact CZ-CD2 3.9Å; F23-F206 HydrophobicContact CZ-CD2 3.9Å; F23-F206 HydrophobicContact CZ-CE1 4.08Å; F23-F206 AromaticContact CZ-CE2 3.93Å; F23-F206 HydrophobicContact CZ-CE2 3.93Å; F23-F206 AromaticContact CZ-CG 3.98Å; F23-F206 HydrophobicContact CZ-CG 3.98Å; F23-F206 HydrophobicContact CZ-CZ 4.02Å; F23-I208 HydrophobicContact CE1-CD1 4.3Å; F23-V212 HydrophobicContact CB-CG1 4.11Å; F23-V212 HydrophobicContact CD1-CG1 4.39Å; F23-L213 CarbonylContact C-O 3.58Å; F23-L213 WeakPolarHBondContact CA-O 3.12Å; F23-I214 HydrophobicContact CD1-CG1 3.97Å; F23-I214 HydrophobicContact CE1-CD1 4.13Å; F23-I214 HydrophobicContact CE1-CG1 3.85Å
24T98.6Very high96.4Very high16 Ų1652.5 Ų52.510%0.09829%0.289CS..EExtended strand (participates in β ladder)trans-116.2125.5174.3-57.30000109.9P26 M168 V212 L213 E215T24-P26 VanDerWaalsContact O-CD 3.31Å; T24-P26 WeakPolarHBondContact O-CD 3.33Å; T24-M168 HydrophobicContact CG2-CG 4.19Å; T24-V212 WeakPolarHBondContact O-CG1 3.06Å; T24-L213 PolarHBondContact N-O 3.45Å; T24-L213 PolarHBondContact O-N 3.04Å; T24-E215 WeakPolarHBondContact CB-OE2 3.4Å; T24-E215 PolarHBondContact OG1-OE2 3.38Å
25F98.6Very high97Very high4 Ų451 Ų512%0.01827%0.271CS..EExtended strand (participates in β ladder)trans-10988.9175.9-55.3-94000107.6F23 Q27 V34 L148 F165 V166 G167 M169 V212F23-F25 HydrophobicContact CB-CE2 3.77Å; F23-F25 HydrophobicContact CB-CZ 4.07Å; F25-Q27 VanDerWaalsContact C-N 3.31Å; F25-Q27 PolarHBondContact O-N 3.02Å; F25-V34 HydrophobicContact CE1-CG2 4.16Å; F25-V34 HydrophobicContact CZ-CG2 3.94Å; F25-L148 HydrophobicContact CZ-CB 4.03Å; F25-F165 HydrophobicContact CB-CD1 4.29Å; F25-F165 WeakPolarHBondContact CB-O 3.43Å; F25-F165 AromaticContact CD2-CD1 3.72Å; F25-F165 HydrophobicContact CD2-CD1 3.72Å; F25-F165 AromaticContact CD2-CE1 3.99Å; F25-F165 HydrophobicContact CD2-CE1 3.99Å; F25-F165 HydrophobicContact CE2-CD1 4.35Å; F25-F165 HydrophobicContact CG-CD1 4.17Å; F25-V166 CarbonylContact O-C 3.56Å; F25-V166 WeakPolarHBondContact O-CA 3.49Å; F25-V166 WeakPolarHBondContact O-CG1 3.17Å; F25-G167 PolarHBondContact N-O 2.86Å; F25-G167 PolarHBondContact O-N 2.84Å; F25-M169 HydrophobicContact CE2-CB 4.26Å; F25-M169 HydrophobicContact CE2-CG 4.04Å; F25-M169 HydrophobicContact CE2-SD 4.03Å; F25-V212 HydrophobicContact CD1-CG1 4.05Å; F25-V212 HydrophobicContact CD1-CG2 3.78Å; F25-V212 HydrophobicContact CE1-CB 4.45Å; F25-V212 HydrophobicContact CE1-CG1 3.8Å; F25-V212 HydrophobicContact CE1-CG2 3.74Å; F25-V212 HydrophobicContact CZ-CG1 4.08Å
26P96.4Very high97.3Very high68 Ų6847.5 Ų47.544%0.44225%0.249SC..  trans-81.6-7.8-166.132.4-37.4000114.1T24 R211T24-P26 VanDerWaalsContact O-CD 3.31Å; T24-P26 WeakPolarHBondContact O-CD 3.33Å; P26-R211 WeakPolarHBondContact CD-O 3.43Å
27Q97.9Very high97.3Very high114 Ų11447 Ų4753%0.53325%0.251SS..SBendtrans-148.1142-171.4-172.9178.87.600111.7F25 T29F25-Q27 VanDerWaalsContact C-N 3.31Å; F25-Q27 PolarHBondContact O-N 3.02Å; Q27-T29 HydrophobicContact CB-CG2 4.36Å; Q27-T29 HydrophobicContact CG-CG2 4.19Å; Q27-T29 PolarHBondContact O-N 2.57Å
28E98.6Very high97.2Very high87 Ų8743.2 Ų43.241%0.40723%0.231SC..  trans-63.3118167.2177.4167.6151.500110.3R58 A161 V166E28-R58 IonicContact OE2-CZ 3.6Å; E28-R58 IonicContact OE2-NE 2.78Å; E28-R58 PolarHBondContact OE2-NE 2.95Å; E28-R58 IonicContact OE2-NH2 3.54Å; E28-R58 PolarHBondContact OE2-NH2 2.81Å; E28-A161 HydrophobicContact CG-CB 4.11Å; E28-A161 WeakPolarHBondContact CG-O 3.43Å; E28-V166 HydrophobicContact CB-CG2 4.04Å
29T98.4Very high97.1Very high27 Ų2748 Ų4817%0.16627%0.265CS..  trans-147.7165.3175.971.40000108.9Q27 T31 A32 Q150 S164Q27-T29 HydrophobicContact CB-CG2 4.36Å; Q27-T29 HydrophobicContact CG-CG2 4.19Å; Q27-T29 PolarHBondContact O-N 2.57Å; T29-T31 PolarHBondContact OG1-N 3.04Å; T29-A32 VanDerWaalsContact OG1-CB 3.27Å; T29-A32 WeakPolarHBondContact OG1-CB 3.33Å; T29-A32 PolarHBondContact OG1-N 3.1Å; T29-Q150 PolarHBondContact O-NE2 2.92Å; T29-Q150 PolarHBondContact O-OE1 2.95Å; T29-S164 WeakPolarHBondContact O-CB 3.3Å; T29-S164 PolarHBondContact O-OG 3.36Å
30N98.4Very high97.3Very high84 Ų8450 Ų5045%0.44927%0.265SS..SBendtrans-104.922.4166.364.3-18.3000112.1F159 A161N30-F159 HydrophobicContact CB-CB 4.16Å; N30-F159 WeakPolarHBondContact CB-O 3.43Å; N30-F159 WeakPolarHBondContact O-CB 3.45Å; N30-F159 WeakPolarHBondContact O-CD2 3.27Å; N30-A161 HydrophobicContact CB-CB 4.04Å
31T97.9Very high97.4Very high81 Ų8148.9 Ų48.950%0.49726%0.257SS..SBendtrans-133.1-38.5-174.951.80000113T29 H33T29-T31 PolarHBondContact OG1-N 3.04Å; T31-H33 PolarHBondContact O-N 3.11Å; T31-H33 PolarHBondContact O-ND1 2.92Å
32A98.5Very high97.4Very high8 Ų848.8 Ų48.87%0.06626%0.26CS..  trans-72.8119.7-17900000110.5T29 Q150 I209 V212T29-A32 VanDerWaalsContact OG1-CB 3.27Å; T29-A32 WeakPolarHBondContact OG1-CB 3.33Å; T29-A32 PolarHBondContact OG1-N 3.1Å; A32-Q150 PolarHBondContact O-NE2 2.81Å; A32-I209 CarbonylContact C-O 3.48Å; A32-I209 VanDerWaalsContact CA-O 3.27Å; A32-I209 WeakPolarHBondContact CA-O 3.34Å; A32-V212 HydrophobicContact CB-CG2 4.12Å
33H98.8Very high97.5Very high13 Ų1348.7 Ų48.76%0.0626%0.259CS..EExtended strand (participates in β ladder)trans-159.4162.1179.367.7-76.8000112T31 L148 Q150 F159 I209T31-H33 PolarHBondContact O-N 3.11Å; T31-H33 PolarHBondContact O-ND1 2.92Å; H33-L148 VanDerWaalsContact CA-O 3.29Å; H33-L148 WeakPolarHBondContact CA-O 3.47Å; H33-L148 VanDerWaalsContact CB-O 3.3Å; H33-L148 WeakPolarHBondContact CB-O 3.34Å; H33-Q150 HydrophobicContact CB-CB 4.39Å; H33-Q150 HydrophobicContact CB-CG 3.66Å; H33-F159 AromaticContact CE1-CE2 3.55Å; H33-F159 AromaticContact CE1-CZ 3.91Å; H33-F159 AromaticContact ND1-CE2 3.68Å; H33-F159 AromaticContact NE2-CE2 3.99Å; H33-F159 AromaticContact NE2-CZ 3.87Å; H33-I209 VanDerWaalsContact CE1-CB 3.48Å; H33-I209 WeakPolarHBondContact CE1-CB 3.46Å; H33-I209 PolarHBondContact N-O 3.03Å; H33-I209 PolarHBondContact O-N 2.77Å
34V98.8Very high97.4Very high0 Ų054.7 Ų54.70%029%0.287CS..EExtended strand (participates in β ladder)trans-102.3121.2165.9-177.10000107.9F23 F25 L36 A147 L148 F206 Q207 I208 V212F23-V34 HydrophobicContact CD1-CG2 4.07Å; F23-V34 HydrophobicContact CD2-CG1 4.5Å; F23-V34 HydrophobicContact CD2-CG2 3.84Å; F23-V34 HydrophobicContact CE1-CG2 4.22Å; F23-V34 HydrophobicContact CE2-CB 4.4Å; F23-V34 HydrophobicContact CE2-CG1 3.89Å; F23-V34 HydrophobicContact CE2-CG2 4.02Å; F23-V34 HydrophobicContact CG-CG2 3.9Å; F23-V34 HydrophobicContact CZ-CG1 3.97Å; F23-V34 HydrophobicContact CZ-CG2 4.21Å; F25-V34 HydrophobicContact CE1-CG2 4.16Å; F25-V34 HydrophobicContact CZ-CG2 3.94Å; V34-L36 HydrophobicContact CG1-CD2 4.04Å; V34-L36 HydrophobicContact CG1-CG 4.36Å; V34-A147 WeakPolarHBondContact O-CA 3.46Å; V34-L148 HydrophobicContact CB-CB 4.16Å; V34-L148 HydrophobicContact CB-CD1 4.4Å; V34-L148 PolarHBondContact N-O 2.87Å; V34-L148 PolarHBondContact O-N 2.97Å; V34-F206 HydrophobicContact CG1-CB 3.74Å; V34-F206 HydrophobicContact CG1-CD2 4.06Å; V34-F206 HydrophobicContact CG1-CG 4.18Å; V34-Q207 CarbonylContact C-O 3.6Å; V34-Q207 WeakPolarHBondContact CA-O 3.24Å; V34-I208 HydrophobicContact CG2-CG1 4.31Å; V34-V212 HydrophobicContact CG2-CG1 3.88Å
35R98.7Very high97.4Very high71 Ų7154.3 Ų54.327%0.26829%0.286SS..EExtended strand (participates in β ladder)trans-96128.5175.9-177-177.2178.2104.9-5.1109.8I145 I146 F206 Q207 I209R35-I145 HydrophobicContact CG-CG2 4.23Å; R35-I146 WeakPolarHBondContact CA-O 3.45Å; R35-F206 WeakPolarHBondContact O-CA 3.48Å; R35-Q207 HydrophobicContact CB-CB 4.37Å; R35-Q207 PolarHBondContact N-O 2.85Å; R35-Q207 PolarHBondContact O-N 3.35Å; R35-I209 HydrophobicContact CB-CD1 3.61Å
36L98.4Very high97.4Very high1 Ų154.1 Ų54.11%0.00529%0.285CS..EExtended strand (participates in β ladder)trans-121.9148.1178.1-52.4168.8000109.7V34 I146 L148 L172 L199 L204 E205 F206V34-L36 HydrophobicContact CG1-CD2 4.04Å; V34-L36 HydrophobicContact CG1-CG 4.36Å; L36-I146 HydrophobicContact CB-CB 3.98Å; L36-I146 HydrophobicContact CB-CG2 4.19Å; L36-I146 HydrophobicContact CD1-CG2 3.95Å; L36-I146 HydrophobicContact CG-CG2 4.48Å; L36-I146 PolarHBondContact N-O 3.37Å; L36-I146 PolarHBondContact O-N 3.1Å; L36-L148 HydrophobicContact CD1-CD1 4.11Å; L36-L148 HydrophobicContact CD1-CG 4.12Å; L36-L172 HydrophobicContact CD1-CD2 3.57Å; L36-L199 HydrophobicContact CB-CD2 4.43Å; L36-L199 HydrophobicContact CD1-CD1 4.06Å; L36-L204 HydrophobicContact CD2-CD1 4.11Å; L36-L204 HydrophobicContact CD2-CD2 3.91Å; L36-L204 HydrophobicContact CD2-CG 3.98Å; L36-E205 WeakPolarHBondContact CD2-O 3.34Å; L36-F206 HydrophobicContact CD2-CB 3.26Å
37T95.8Very high97.6Very high69 Ų6950.9 Ų50.942%0.42326%0.264SS..EExtended strand (participates in β ladder)trans-129.3159.7173.450.30000109.9
38T94.7Very high97.6Very high21 Ų2145.5 Ų45.513%0.12924%0.239CC..  trans-141.3149.4176.9-176.20000110.5R40 I144 V198T38-R40 HydrophobicContact CG2-CB 4.08Å; T38-R40 PolarHBondContact O-N 2.81Å; T38-R40 PolarHBondContact OG1-N 3.02Å; T38-I144 HydrophobicContact CG2-CB 4.1Å; T38-I144 HydrophobicContact CG2-CD1 4.21Å; T38-I144 HydrophobicContact CG2-CG2 3.96Å; T38-V198 HydrophobicContact CG2-CG1 4.12Å; T38-V198 WeakPolarHBondContact OG1-CG1 3.44Å
39S93.4Very high97.6Very high103 Ų10341.3 Ų41.372%0.7222%0.219SC*.SBendtrans-73.9-13.2173.258.80000112.5
40R95.6Very high97.6Very high90 Ų9040.1 Ų40.134%0.3421%0.212SC..  trans-68.6132.4171.3-63.8-62.2-171.6-107.10.9109.8T38 L43 D176 V198T38-R40 HydrophobicContact CG2-CB 4.08Å; T38-R40 PolarHBondContact O-N 2.81Å; T38-R40 PolarHBondContact OG1-N 3.02Å; R40-L43 HydrophobicContact CB-CD2 4.06Å; R40-L43 HydrophobicContact CG-CD2 4.41Å; R40-D176 IonicContact CZ-OD2 3.51Å; R40-D176 IonicContact NE-OD2 2.81Å; R40-D176 PolarHBondContact NE-OD2 2.77Å; R40-D176 IonicContact NH2-OD2 3.31Å; R40-D176 PolarHBondContact NH2-OD2 2.79Å; R40-V198 HydrophobicContact CB-CG1 4.43Å; R40-V198 HydrophobicContact CG-CG1 4.11Å; R40-V198 HydrophobicContact CG-CG2 4.06Å
41Q94.6Very high97.6Very high87 Ų8738.8 Ų38.841%0.40720%0.201SC..  trans-118.5-13.5177.1-62.9-70-55.900112N141 G142Q41-N141 CarbonylContact O-C 3.47Å; Q41-N141 VanDerWaalsContact O-CA 3.28Å; Q41-N141 WeakPolarHBondContact O-CA 3.34Å; Q41-N141 PolarHBondContact O-OD1 2.85Å; Q41-N141 VanDerWaalsContact O-OD1 3.11Å; Q41-G142 PolarHBondContact O-N 2.86Å; Q41-G142 VanDerWaalsContact OE1-C 3.29Å; Q41-G142 PolarHBondContact OE1-O 3.4Å
42N97.6Very high97.7Very high77 Ų7735 Ų3541%0.41218%0.177SC..EExtended strand (participates in β ladder)trans-141.2115.2-173.8-175.312.9000109.6N139 I140N42-N139 WeakPolarHBondContact OD1-CB 3.27Å; N42-N139 PolarHBondContact OD1-ND2 2.62Å; N42-I140 WeakPolarHBondContact CA-O 3.48Å
43L98.4Very high97.7Very high1 Ų136.5 Ų36.51%0.00518%0.182CC..EExtended strand (participates in β ladder)trans-118.9112.3-177.1-58168.4000109.8R40 V46 L65 N139 I140 I144 M174 D176 V198R40-L43 HydrophobicContact CB-CD2 4.06Å; R40-L43 HydrophobicContact CG-CD2 4.41Å; L43-V46 HydrophobicContact CB-CG2 3.94Å; L43-V46 HydrophobicContact CD1-CG2 3.91Å; L43-V46 HydrophobicContact CG-CG2 4.45Å; L43-L65 HydrophobicContact CD1-CD1 4.44Å; L43-N139 WeakPolarHBondContact O-CA 3.4Å; L43-N139 VanDerWaalsContact O-CB 3.31Å; L43-N139 WeakPolarHBondContact O-CB 3.04Å; L43-I140 HydrophobicContact CB-CB 4.25Å; L43-I140 HydrophobicContact CD1-CG2 4.46Å; L43-I140 PolarHBondContact N-O 3.22Å; L43-I140 PolarHBondContact O-N 2.86Å; L43-I140 VanDerWaalsContact O-N 3.12Å; L43-I144 HydrophobicContact CD1-CD1 3.72Å; L43-I144 HydrophobicContact CG-CD1 4.3Å; L43-M174 HydrophobicContact CD1-CE 3.58Å; L43-D176 HydrophobicContact CD2-CB 3.65Å; L43-V198 HydrophobicContact CD2-CG2 4.49Å
44Q98.1Very high97.7Very high127 Ų12736 Ų3659%0.59318%0.18SC*.SBendtrans-84.1-24.6174.8-72.4176.654.400112.3A115 N139Q44-A115 WeakPolarHBondContact O-CB 3.29Å; Q44-A115 PolarHBondContact O-N 3Å; Q44-N139 WeakPolarHBondContact CG-ND2 3.25Å
45A98.6Very high97.6Very high8 Ų840.1 Ų40.17%0.06620%0.202CC..EExtended strand (participates in β ladder)trans-146.5157.4172.300000108.1W113 D176A45-W113 CarbonylContact C-O 3.53Å; A45-W113 VanDerWaalsContact CA-O 3.25Å; A45-W113 WeakPolarHBondContact CA-O 3.43Å; A45-W113 WeakPolarHBondContact CB-O 3.44Å; A45-D176 CarbonylContact O-C 3.55Å; A45-D176 WeakPolarHBondContact O-CA 3.47Å; A45-D176 VanDerWaalsContact O-O 3.11Å
46V98.8Very high97.6Very high0 Ų037.7 Ų37.70%019%0.194CC..EExtended strand (participates in β ladder)trans-138.5133.6179.91750000108.5L43 V48 F74 T112 W113 I140 M174 W175L43-V46 HydrophobicContact CB-CG2 3.94Å; L43-V46 HydrophobicContact CD1-CG2 3.91Å; L43-V46 HydrophobicContact CG-CG2 4.45Å; V46-V48 HydrophobicContact CG1-CG2 3.84Å; V46-F74 HydrophobicContact CB-CD2 4.16Å; V46-F74 HydrophobicContact CB-CE2 3.93Å; V46-F74 HydrophobicContact CG1-CD1 4.49Å; V46-F74 HydrophobicContact CG1-CD2 3.93Å; V46-F74 HydrophobicContact CG1-CE1 4.24Å; V46-F74 HydrophobicContact CG1-CE2 3.65Å; V46-F74 HydrophobicContact CG1-CG 4.35Å; V46-F74 HydrophobicContact CG1-CZ 3.81Å; V46-F74 HydrophobicContact CG2-CD2 4.48Å; V46-T112 CarbonylContact O-C 3.54Å; V46-T112 VanDerWaalsContact O-CA 3.27Å; V46-T112 WeakPolarHBondContact O-CA 3.25Å; V46-W113 HydrophobicContact CB-CE3 4.38Å; V46-W113 HydrophobicContact CG2-CE3 4.11Å; V46-W113 HydrophobicContact CG2-CZ3 4.45Å; V46-W113 PolarHBondContact N-O 2.83Å; V46-W113 PolarHBondContact O-N 3.41Å; V46-I140 HydrophobicContact CG2-CD1 4.06Å; V46-M174 HydrophobicContact CG1-CE 3.79Å; V46-M174 HydrophobicContact CG2-CE 4.21Å; V46-W175 WeakPolarHBondContact CA-O 3.29Å
47T98.9Very high97.6Very high0 Ų045.9 Ų45.90%023%0.23CC..EExtended strand (participates in β ladder)trans-119.8130.7155-53.50000108.8A111 T112 M174 W175 Y177 K178 L179T47-A111 CarbonylContact C-O 3.18Å; T47-A111 VanDerWaalsContact CA-O 3.27Å; T47-A111 WeakPolarHBondContact CA-O 3.32Å; T47-T112 HydrophobicContact CG2-CG2 3.91Å; T47-M174 CarbonylContact O-C 3.59Å; T47-M174 VanDerWaalsContact O-CA 3.26Å; T47-M174 WeakPolarHBondContact O-CA 3.35Å; T47-W175 HydrophobicContact CG2-CE3 3.93Å; T47-W175 HydrophobicContact CG2-CZ3 4.25Å; T47-W175 PolarHBondContact N-O 2.99Å; T47-W175 PolarHBondContact O-N 3.12Å; T47-Y177 WeakPolarHBondContact CB-O 3.48Å; T47-Y177 PolarHBondContact N-O 2.95Å; T47-Y177 PolarHBondContact OG1-O 2.93Å; T47-K178 WeakPolarHBondContact OG1-CA 3.42Å; T47-L179 HydrophobicContact CG2-CB 4.04Å; T47-L179 HydrophobicContact CG2-CD1 3.77Å; T47-L179 HydrophobicContact CG2-CG 3.71Å; T47-L179 PolarHBondContact OG1-N 3.21Å
48V98.9Very high97.6Very high0 Ų045.2 Ų45.20%022%0.22CC..EExtended strand (participates in β ladder)trans-120.5131.6168.81730000107.7V46 F63 F74 L76 C110 A111 L172 M174V46-V48 HydrophobicContact CG1-CG2 3.84Å; V48-F63 HydrophobicContact CG1-CB 4.47Å; V48-F63 HydrophobicContact CG1-CD1 4.29Å; V48-F63 HydrophobicContact CG1-CD2 3.89Å; V48-F63 HydrophobicContact CG1-CE2 4.14Å; V48-F63 HydrophobicContact CG1-CG 3.97Å; V48-F63 HydrophobicContact CG1-CZ 4.45Å; V48-F63 HydrophobicContact CG2-CD1 4.27Å; V48-F63 HydrophobicContact CG2-CE1 3.85Å; V48-F63 HydrophobicContact CG2-CE2 4.38Å; V48-F63 HydrophobicContact CG2-CZ 3.91Å; V48-F74 HydrophobicContact CB-CE1 4.03Å; V48-F74 HydrophobicContact CB-CZ 4.5Å; V48-F74 HydrophobicContact CG2-CD1 4.23Å; V48-F74 HydrophobicContact CG2-CE1 3.68Å; V48-F74 HydrophobicContact CG2-CZ 4.25Å; V48-L76 HydrophobicContact CB-CD1 4.36Å; V48-L76 HydrophobicContact CG1-CD1 4.11Å; V48-C110 CarbonylContact O-C 3.5Å; V48-C110 WeakPolarHBondContact O-CA 3.31Å; V48-A111 PolarHBondContact N-O 2.97Å; V48-A111 PolarHBondContact O-N 2.85Å; V48-L172 HydrophobicContact CG1-CD1 3.96Å; V48-M174 HydrophobicContact CG2-CB 4.3Å; V48-M174 HydrophobicContact CG2-CG 3.81Å; V48-M174 HydrophobicContact CG2-SD 4.21Å
49C98.9Very high97.8Very high0 Ų046.6 Ų46.60%023%0.225CC..EExtended strand (participates in β ladder)trans-129.4136.2171.2-70.90000109.3V109 C110 L172 H173 W175 Y187C49-V109 CarbonylContact C-O 3.55Å; C49-V109 VanDerWaalsContact CA-O 3.28Å; C49-V109 WeakPolarHBondContact CA-O 3.35Å; C49-C110 HydrophobicContact CB-CB 4.18Å; C49-C110 WeakPolarHBondContact CB-SG 3.33Å; C49-C110 WeakPolarHBondContact SG-CB 3.3Å; C49-C110 CovalentContact SG-SG 2.05Å; C49-C110 PolarHBondContact SG-SG 3.37Å; C49-L172 WeakPolarHBondContact O-CA 3.21Å; C49-H173 PolarHBondContact N-O 3.38Å; C49-H173 PolarHBondContact O-N 2.8Å; C49-W175 HydrophobicContact CB-CH2 4.24Å; C49-W175 HydrophobicContact CB-CZ3 3.86Å; C49-Y187 HydrophobicContact CB-CD1 3.8Å; C49-Y187 HydrophobicContact CB-CD2 4.06Å; C49-Y187 HydrophobicContact CB-CE1 3.53Å; C49-Y187 HydrophobicContact CB-CE2 3.8Å; C49-Y187 HydrophobicContact CB-CG 4.06Å
50L98.8Very high98.1Very high2 Ų241.7 Ų41.71%0.0119%0.19CC..EExtended strand (participates in β ladder)trans-148.4161.917363.787000110.7F52 L62 F63 S108 V109 L172 Y187L50-F52 HydrophobicContact CD1-CB 4Å; L50-F52 HydrophobicContact CD1-CD1 3.86Å; L50-F52 HydrophobicContact CD1-CG 4.38Å; L50-L62 HydrophobicContact CD2-CB 4.5Å; L50-L62 WeakPolarHBondContact CD2-O 3.47Å; L50-F63 HydrophobicContact CD2-CB 3.96Å; L50-S108 WeakPolarHBondContact O-CA 3.4Å; L50-V109 HydrophobicContact CD1-CG1 3.67Å; L50-V109 HydrophobicContact CG-CG1 3.73Å; L50-V109 PolarHBondContact N-O 3.39Å; L50-V109 PolarHBondContact O-N 2.82Å; L50-L172 HydrophobicContact CB-CB 4.25Å; L50-L172 HydrophobicContact CB-CD1 3.94Å; L50-L172 HydrophobicContact CD2-CD1 4.17Å; L50-Y187 WeakPolarHBondContact CA-OH 3.32Å; L50-Y187 PolarHBondContact N-OH 3.46Å; L50-Y187 PolarHBondContact O-OH 3.12Å
51R98.6Very high98.2Very high56 Ų5637.4 Ų37.421%0.21117%0.174CC..EExtended strand (participates in β ladder)trans-107.5142.2169.2-64.2175.3-172.5-89.9-5.1109.4W106 Q107 M169 S170 D171 Y187 T188R51-W106 HydrophobicContact CB-CE3 4.11Å; R51-W106 HydrophobicContact CB-CZ3 4.16Å; R51-Q107 CarbonylContact C-O 3.58Å; R51-Q107 VanDerWaalsContact CA-O 3.24Å; R51-Q107 WeakPolarHBondContact CA-O 3.41Å; R51-M169 CarbonylContact O-C 3.46Å; R51-M169 VanDerWaalsContact O-CA 3.27Å; R51-M169 WeakPolarHBondContact O-CA 3.37Å; R51-S170 PolarHBondContact N-O 2.86Å; R51-S170 PolarHBondContact O-N 3.11Å; R51-D171 HydrophobicContact CB-CB 4.45Å; R51-D171 HydrophobicContact CG-CB 3.98Å; R51-D171 IonicContact CZ-OD2 3.19Å; R51-D171 IonicContact NE-OD2 2.79Å; R51-D171 PolarHBondContact NE-OD2 3.39Å; R51-D171 IonicContact NH2-OD2 2.86Å; R51-Y187 PolarHBondContact N-OH 2.92Å; R51-Y187 PolarHBondContact NH2-O 3.34Å; R51-T188 PolarHBondContact NH2-O 2.96Å; R51-T188 VanDerWaalsContact NH2-O 3.11Å
52F98.6Very high98.4Very high0 Ų033.3 Ų33.30%016%0.155CC..EExtended strand (participates in β ladder)trans-143.3156.2178.670-87.1000111.4L50 T54 L62 F85 F101 W106 Q107 V109 F165 M168 M169L50-F52 HydrophobicContact CD1-CB 4Å; L50-F52 HydrophobicContact CD1-CD1 3.86Å; L50-F52 HydrophobicContact CD1-CG 4.38Å; F52-T54 HydrophobicContact CD2-CG2 4.06Å; F52-T54 HydrophobicContact CE2-CG2 4.23Å; F52-L62 HydrophobicContact CB-CD2 4.4Å; F52-L62 HydrophobicContact CD1-CD1 4.26Å; F52-L62 HydrophobicContact CD1-CD2 4.32Å; F52-L62 HydrophobicContact CD2-CD2 4.23Å; F52-L62 HydrophobicContact CE1-CD1 4.11Å; F52-L62 HydrophobicContact CG-CD2 4.04Å; F52-L62 HydrophobicContact CZ-CD1 4.46Å; F52-F85 HydrophobicContact CZ-CE1 4.43Å; F52-F85 HydrophobicContact CZ-CZ 4.37Å; F52-F101 HydrophobicContact CE2-CD2 4.11Å; F52-F101 AromaticContact CE2-CE2 3.58Å; F52-F101 HydrophobicContact CE2-CE2 3.58Å; F52-F101 HydrophobicContact CZ-CD2 4.08Å; F52-F101 AromaticContact CZ-CE2 3.97Å; F52-F101 HydrophobicContact CZ-CE2 3.97Å; F52-W106 VanDerWaalsContact C-CE3 3.46Å; F52-W106 WeakPolarHBondContact O-CA 3.37Å; F52-Q107 HydrophobicContact CE1-CB 4Å; F52-Q107 HydrophobicContact CE2-CB 4.25Å; F52-Q107 HydrophobicContact CZ-CB 3.78Å; F52-Q107 PolarHBondContact N-O 3.23Å; F52-Q107 PolarHBondContact O-N 3.26Å; F52-V109 HydrophobicContact CD1-CG1 4.07Å; F52-V109 HydrophobicContact CE1-CB 4.02Å; F52-V109 HydrophobicContact CE1-CG1 4.03Å; F52-F165 HydrophobicContact CB-CE2 4.22Å; F52-F165 HydrophobicContact CB-CZ 4.02Å; F52-F165 HydrophobicContact CD2-CE2 4.36Å; F52-M168 CarbonylContact C-O 3.59Å; F52-M168 VanDerWaalsContact CA-O 3.24Å; F52-M168 WeakPolarHBondContact CA-O 3.27Å; F52-M169 HydrophobicContact CB-CG 4.34Å
53F98.3Very high98.5Very high41 Ų4129.6 Ų29.618%0.1814%0.135CC..EExtended strand (participates in β ladder)trans-137.6126.6171.5-178.6-66.3000107.7N104 K105 W106 G167 M168F53-N104 HydrophobicContact CE1-CB 4.16Å; F53-N104 WeakPolarHBondContact CE1-OD1 3.47Å; F53-N104 VanDerWaalsContact CE2-O 3.27Å; F53-N104 WeakPolarHBondContact CE2-O 3.43Å; F53-N104 HydrophobicContact CZ-CB 3.84Å; F53-N104 WeakPolarHBondContact CZ-O 3.34Å; F53-K105 VanDerWaalsContact CD2-C 3.45Å; F53-W106 HydrophobicContact CB-CD2 3.76Å; F53-W106 HydrophobicContact CB-CE3 3.9Å; F53-W106 HydrophobicContact CB-CG 4.26Å; F53-W106 HydrophobicContact CB-CH2 4.3Å; F53-W106 HydrophobicContact CB-CZ2 4.14Å; F53-W106 HydrophobicContact CB-CZ3 4.18Å; F53-W106 AromaticContact CD2-CD1 3.76Å; F53-W106 HydrophobicContact CD2-CD2 4.28Å; F53-W106 AromaticContact CD2-CG 3.98Å; F53-W106 HydrophobicContact CD2-CG 3.98Å; F53-W106 AromaticContact CD2-NE1 3.91Å; F53-G167 CarbonylContact O-C 3.59Å; F53-G167 VanDerWaalsContact O-CA 3.23Å; F53-G167 WeakPolarHBondContact O-CA 3.42Å; F53-M168 HydrophobicContact CB-CB 4.34Å; F53-M168 HydrophobicContact CB-CE 3.91Å; F53-M168 HydrophobicContact CD1-CE 3.24Å; F53-M168 HydrophobicContact CD2-CE 4.19Å; F53-M168 HydrophobicContact CE1-CE 3.7Å; F53-M168 HydrophobicContact CG-CE 3.53Å; F53-M168 HydrophobicContact CZ-CE 4.34Å; F53-M168 PolarHBondContact N-O 3.42Å; F53-M168 PolarHBondContact O-N 3.35Å
54T98.6Very high98.5Very high1 Ų129.6 Ų29.61%0.00614%0.135CC..  trans-155157.2-179.5-173.80000111.1F52 L56 F101 L103 N104 F165 V166F52-T54 HydrophobicContact CD2-CG2 4.06Å; F52-T54 HydrophobicContact CE2-CG2 4.23Å; T54-L56 WeakPolarHBondContact OG1-CB 3.29Å; T54-L56 VanDerWaalsContact OG1-CG 3.24Å; T54-L56 WeakPolarHBondContact OG1-CG 3.42Å; T54-L56 PolarHBondContact OG1-N 2.85Å; T54-L56 VanDerWaalsContact OG1-N 3.1Å; T54-F101 HydrophobicContact CG2-CE2 4.23Å; T54-F101 HydrophobicContact CG2-CZ 3.9Å; T54-L103 CarbonylContact O-C 3.54Å; T54-L103 WeakPolarHBondContact O-CA 3.27Å; T54-N104 PolarHBondContact O-N 2.83Å; T54-F165 HydrophobicContact CG2-CE2 4.01Å; T54-V166 WeakPolarHBondContact CB-O 3.39Å; T54-V166 PolarHBondContact OG1-O 3.06Å
55D97.8Very high98.5Very high88 Ų8823.5 Ų23.547%0.47111%0.107SC..  trans-108.87.8168.365.8-15000112.9K57D55-K57 PolarHBondContact O-N 2.94Å
56L98.4Very high98.5Very high20 Ų2023.1 Ų23.111%0.10510%0.104CC..  trans-64.4123.7-178.1-70.7-179000112.4T54 R58 H60 L103 V166T54-L56 WeakPolarHBondContact OG1-CB 3.29Å; T54-L56 VanDerWaalsContact OG1-CG 3.24Å; T54-L56 WeakPolarHBondContact OG1-CG 3.42Å; T54-L56 PolarHBondContact OG1-N 2.85Å; T54-L56 VanDerWaalsContact OG1-N 3.1Å; L56-R58 HydrophobicContact CD2-CG 4.17Å; L56-H60 HydrophobicContact CD1-CB 3.84Å; L56-L103 WeakPolarHBondContact O-CD2 3.02Å; L56-V166 HydrophobicContact CD1-CB 4.02Å; L56-V166 HydrophobicContact CD1-CG2 4.38Å; L56-V166 VanDerWaalsContact CD1-N 3.35Å; L56-V166 HydrophobicContact CD2-CB 4.09Å; L56-V166 HydrophobicContact CD2-CG2 4.38Å; L56-V166 HydrophobicContact CG-CB 4.18Å
57K97.4Very high98.5Very high173 Ų17323.2 Ų23.275%0.75210%0.104SC*.  trans-97.4-4.6170.5-63.4179.2-176.9177.10113.4D55 A80 L103D55-K57 PolarHBondContact O-N 2.94Å; K57-A80 VanDerWaalsContact O-CB 3.31Å; K57-A80 WeakPolarHBondContact O-CB 3.34Å; K57-L103 HydrophobicContact CD-CD1 4.23Å; K57-L103 VanDerWaalsContact CE-CD1 3.43Å; K57-L103 HydrophobicContact CG-CD1 3.74Å
58R97.6Very high98.5Very high54 Ų5427.4 Ų27.420%0.20413%0.131CC..SBendtrans-97.8173.7179.361.4163.1176.870.2-0.5111.4E28 L56 H60 K162 S164E28-R58 IonicContact OE2-CZ 3.6Å; E28-R58 IonicContact OE2-NE 2.78Å; E28-R58 PolarHBondContact OE2-NE 2.95Å; E28-R58 IonicContact OE2-NH2 3.54Å; E28-R58 PolarHBondContact OE2-NH2 2.81Å; L56-R58 HydrophobicContact CD2-CG 4.17Å; R58-H60 PolarHBondContact O-ND1 3.22Å; R58-K162 PolarHBondContact NH1-O 3.38Å; R58-S164 PolarHBondContact NH1-O 3.01Å; R58-S164 PolarHBondContact NH2-O 2.81Å; R58-S164 PolarHBondContact NH2-OG 2.88Å
59H98.1Very high98.4Very high51 Ų5131 Ų3124%0.23616%0.156CC..  trans-55.3139.4171.3-62.2-65.2000111.4F77 K78 S79 A80 N81H59-F77 HydrophobicContact CB-CE1 3.82Å; H59-F77 HydrophobicContact CB-CZ 3.6Å; H59-F77 AromaticContact ND1-CE1 3.82Å; H59-K78 VanDerWaalsContact CA-O 3.29Å; H59-K78 WeakPolarHBondContact CA-O 3.36Å; H59-S79 WeakPolarHBondContact ND1-CA 3.34Å; H59-A80 PolarHBondContact CE1-N 2.86Å; H59-A80 PolarHBondContact ND1-N 2.92Å; H59-N81 PolarHBondContact CE1-N 2.84Å; H59-N81 VanDerWaalsContact NE2-CG 3.33Å; H59-N81 PolarHBondContact NE2-ND2 2.89Å; H59-N81 PolarHBondContact NE2-OD1 3.41Å
60H98.8Very high98.3Very high0 Ų033.5 Ų33.50%017%0.167CC..EExtended strand (participates in β ladder)trans-161.6146.6174.354.1-87.9000113.6L56 R58 F77 K78 F101 Q163 S164 F165L56-H60 HydrophobicContact CD1-CB 3.84Å; R58-H60 PolarHBondContact O-ND1 3.22Å; H60-F77 WeakPolarHBondContact O-CD2 3.23Å; H60-K78 VanDerWaalsContact CE1-CB 3.47Å; H60-K78 WeakPolarHBondContact CE1-CB 3.41Å; H60-K78 PolarHBondContact N-O 3.1Å; H60-K78 WeakPolarHBondContact NE2-CB 3.38Å; H60-K78 PolarHBondContact O-N 3.44Å; H60-F101 AromaticContact CE1-CZ 3.97Å; H60-Q163 CarbonylContact C-O 3.57Å; H60-Q163 VanDerWaalsContact CA-O 3.27Å; H60-Q163 WeakPolarHBondContact CA-O 3.37Å; H60-S164 WeakPolarHBondContact CB-O 3.41Å; H60-F165 AromaticContact CD2-CD2 3.82Å
61S98.6Very high98.3Very high0 Ų035.8 Ų35.80%018%0.179CC..EExtended strand (participates in β ladder)trans-81.4130.6172.7173.50000111.7Q150 Q163 F165S61-Q150 WeakPolarHBondContact CB-O 3.45Å; S61-Q150 PolarHBondContact OG-O 2.84Å; S61-Q163 PolarHBondContact N-O 3.32Å; S61-F165 VanDerWaalsContact O-CB 3.29Å; S61-F165 WeakPolarHBondContact O-CB 3.45Å
62L98.8Very high98.3Very high0 Ų034 Ų340%017%0.174CC..EExtended strand (participates in β ladder)trans-94.5-32.2170.1-64177.2000111.8L50 F52 L76 F85 V109 F165 M169L50-L62 HydrophobicContact CD2-CB 4.5Å; L50-L62 WeakPolarHBondContact CD2-O 3.47Å; F52-L62 HydrophobicContact CB-CD2 4.4Å; F52-L62 HydrophobicContact CD1-CD1 4.26Å; F52-L62 HydrophobicContact CD1-CD2 4.32Å; F52-L62 HydrophobicContact CD2-CD2 4.23Å; F52-L62 HydrophobicContact CE1-CD1 4.11Å; F52-L62 HydrophobicContact CG-CD2 4.04Å; F52-L62 HydrophobicContact CZ-CD1 4.46Å; L62-L76 HydrophobicContact CB-CB 4.32Å; L62-L76 PolarHBondContact N-O 3.23Å; L62-F85 HydrophobicContact CD1-CD1 4.16Å; L62-F85 HydrophobicContact CD1-CE1 3.76Å; L62-V109 HydrophobicContact CD1-CG1 4.14Å; L62-F165 HydrophobicContact CD2-CD2 3.74Å; L62-F165 HydrophobicContact CD2-CE2 3.72Å; L62-M169 HydrophobicContact CD2-CE 4.29Å; L62-M169 WeakPolarHBondContact O-CE 3.39Å
63F98.9Very high98.3Very high0 Ų034 Ų340%017%0.174CC..EExtended strand (participates in β ladder)trans-158.6121.8179.3178.3-87.5000108.9V48 L50 L65 F74 L75 L76 I146 L148 L172 M174 L199V48-F63 HydrophobicContact CG1-CB 4.47Å; V48-F63 HydrophobicContact CG1-CD1 4.29Å; V48-F63 HydrophobicContact CG1-CD2 3.89Å; V48-F63 HydrophobicContact CG1-CE2 4.14Å; V48-F63 HydrophobicContact CG1-CG 3.97Å; V48-F63 HydrophobicContact CG1-CZ 4.45Å; V48-F63 HydrophobicContact CG2-CD1 4.27Å; V48-F63 HydrophobicContact CG2-CE1 3.85Å; V48-F63 HydrophobicContact CG2-CE2 4.38Å; V48-F63 HydrophobicContact CG2-CZ 3.91Å; L50-F63 HydrophobicContact CD2-CB 3.96Å; F63-L65 HydrophobicContact CE1-CB 3.74Å; F63-L65 HydrophobicContact CE1-CD1 4.35Å; F63-L65 HydrophobicContact CZ-CB 4.35Å; F63-L65 HydrophobicContact CZ-CD1 4.49Å; F63-F74 AromaticContact CD1-CD1 3.9Å; F63-F74 HydrophobicContact CD1-CD1 3.9Å; F63-F74 HydrophobicContact CD1-CE1 4.31Å; F63-F74 AromaticContact CE1-CD1 3.86Å; F63-F74 HydrophobicContact CE1-CD1 3.86Å; F63-F74 HydrophobicContact CE1-CE1 4.44Å; F63-L75 CarbonylContact O-C 3.52Å; F63-L75 WeakPolarHBondContact O-CA 3.27Å; F63-L75 WeakPolarHBondContact O-CD1 3.11Å; F63-L76 HydrophobicContact CB-CB 4.23Å; F63-L76 HydrophobicContact CB-CD1 4.33Å; F63-L76 HydrophobicContact CB-CG 4.35Å; F63-L76 PolarHBondContact N-O 3.4Å; F63-L76 PolarHBondContact O-N 3.12Å; F63-I146 HydrophobicContact CD2-CG2 4.15Å; F63-I146 HydrophobicContact CE1-CG2 4.43Å; F63-I146 HydrophobicContact CE2-CG2 3.47Å; F63-I146 VanDerWaalsContact CE2-CG2 3.47Å; F63-I146 HydrophobicContact CZ-CD1 4.12Å; F63-I146 HydrophobicContact CZ-CG1 4.09Å; F63-I146 HydrophobicContact CZ-CG2 3.64Å; F63-L148 HydrophobicContact CD2-CD2 3.78Å; F63-L148 HydrophobicContact CE2-CD2 4.47Å; F63-L172 HydrophobicContact CD2-CD1 3.89Å; F63-L172 HydrophobicContact CD2-CD2 4.49Å; F63-L172 HydrophobicContact CE2-CD1 4Å; F63-L172 HydrophobicContact CE2-CD2 4.36Å; F63-M174 HydrophobicContact CZ-SD 4.07Å; F63-L199 HydrophobicContact CE2-CD1 4Å; F63-L199 HydrophobicContact CZ-CD1 4.36Å
64S98.9Very high98.3Very high0 Ų032 Ų320%017%0.165CC..EExtended strand (participates in β ladder)trans-120122.9176.5175.50000110.4I146 A147 Q150 Q152S64-I146 CarbonylContact O-C 3.33Å; S64-I146 VanDerWaalsContact O-CA 3.25Å; S64-I146 WeakPolarHBondContact O-CA 3.27Å; S64-A147 PolarHBondContact N-O 3.41Å; S64-A147 VanDerWaalsContact N-O 3.1Å; S64-A147 PolarHBondContact O-N 2.85Å; S64-Q150 WeakPolarHBondContact CB-O 3.33Å; S64-Q152 PolarHBondContact O-NE2 2.92Å; S64-Q152 VanDerWaalsContact O-NE2 3.12Å; S64-Q152 WeakPolarHBondContact OG-CB 3.5Å; S64-Q152 PolarHBondContact OG-N 3.22Å; S64-Q152 PolarHBondContact OG-NE2 2.95Å
65L98.8Very high98.3Very high0 Ų032.2 Ų32.20%017%0.166CC..EExtended strand (participates in β ladder)trans-117.4123.3171.6-176.5163.3000108.1L43 F63 A73 F74 I140 I144 I145 I146 M174L43-L65 HydrophobicContact CD1-CD1 4.44Å; F63-L65 HydrophobicContact CE1-CB 3.74Å; F63-L65 HydrophobicContact CE1-CD1 4.35Å; F63-L65 HydrophobicContact CZ-CB 4.35Å; F63-L65 HydrophobicContact CZ-CD1 4.49Å; L65-A73 HydrophobicContact CD2-CB 3.66Å; L65-A73 WeakPolarHBondContact O-CA 3.28Å; L65-A73 WeakPolarHBondContact O-CB 3.41Å; L65-A73 PolarHBondContact O-N 3.28Å; L65-A73 VanDerWaalsContact O-N 3.12Å; L65-F74 HydrophobicContact CB-CB 4.05Å; L65-F74 WeakPolarHBondContact CB-O 3.37Å; L65-F74 HydrophobicContact CD1-CB 4.44Å; L65-F74 PolarHBondContact N-O 3.43Å; L65-F74 PolarHBondContact O-N 2.92Å; L65-I140 HydrophobicContact CD2-CG2 4.06Å; L65-I144 HydrophobicContact CD1-CD1 4.47Å; L65-I144 HydrophobicContact CD1-CG2 3.88Å; L65-I144 HydrophobicContact CD2-CG1 4.16Å; L65-I144 HydrophobicContact CD2-CG2 3.99Å; L65-I144 HydrophobicContact CG-CG2 3.66Å; L65-I145 WeakPolarHBondContact CA-O 3.41Å; L65-I146 HydrophobicContact CB-CG1 3.93Å; L65-I146 HydrophobicContact CD1-CD1 4.1Å; L65-I146 HydrophobicContact CD1-CG1 3.9Å; L65-I146 HydrophobicContact CG-CD1 4.44Å; L65-I146 HydrophobicContact CG-CG1 3.71Å; L65-M174 HydrophobicContact CD1-CE 3.73Å; L65-M174 HydrophobicContact CD1-SD 4.42Å
66A98.8Very high98.4Very high0 Ų028.1 Ų28.10%014%0.144CC..EExtended strand (participates in β ladder)trans-118152.3-179.100000111.6F70 D71 I145 Q152 H155A66-F70 WeakPolarHBondContact CA-O 3.4Å; A66-D71 WeakPolarHBondContact CA-O 3.25Å; A66-D71 VanDerWaalsContact CB-O 3.29Å; A66-D71 WeakPolarHBondContact CB-O 3.3Å; A66-I145 PolarHBondContact N-O 2.83Å; A66-I145 PolarHBondContact O-N 2.83Å; A66-I145 VanDerWaalsContact O-N 3.14Å; A66-Q152 HydrophobicContact CB-CB 4.05Å; A66-Q152 HydrophobicContact CB-CG 4.39Å; A66-H155 PolarHBondContact O-CD2 2.05Å
67L98.4Very high98.4Very high2 Ų227.8 Ų27.81%0.0114%0.142CC..EExtended strand (participates in β ladder)trans-120.2163166.4-64.8178.9000108.6S69 F70 A73 I140 P143 I144L67-S69 PolarHBondContact O-N 2.94Å; L67-S69 VanDerWaalsContact O-N 3.14Å; L67-F70 HydrophobicContact CD1-CD2 4.29Å; L67-F70 PolarHBondContact N-O 3.29Å; L67-F70 CarbonylContact O-C 3.51Å; L67-F70 PolarHBondContact O-N 2.74Å; L67-F70 VanDerWaalsContact O-O 3.08Å; L67-A73 HydrophobicContact CB-CB 4.21Å; L67-A73 HydrophobicContact CD1-CB 4Å; L67-A73 HydrophobicContact CG-CB 3.66Å; L67-I140 HydrophobicContact CD1-CG2 3.7Å; L67-I140 HydrophobicContact CD2-CG2 4.39Å; L67-I140 HydrophobicContact CG-CG2 4.17Å; L67-P143 VanDerWaalsContact CD2-O 3.25Å; L67-P143 WeakPolarHBondContact CD2-O 3.23Å; L67-I144 HydrophobicContact CD2-CG1 3.59Å
68P97.6Very high98.4Very high87 Ų8720 Ų2057%0.56511%0.108SC*.THydrogen-bonded Turntrans-56.4-28.2169.3-25.734.5000113.9P143P68-P143 HydrophobicContact CG-CG 3.6Å
69S97.1Very high98.4Very high75 Ų7517.7 Ų17.752%0.52410%0.1SC..THydrogen-bonded Turntrans-92.1-20.5-178.648.30000114.3L67L67-S69 PolarHBondContact O-N 2.94Å; L67-S69 VanDerWaalsContact O-N 3.14Å
70F98.1Very high98.3Very high54 Ų5416.7 Ų16.724%0.23710%0.101CC..EExtended strand (participates in β ladder)trans-146.9106.1-176.6-58.2-76.2000108.3A66 L67 N72 A73 R90A66-F70 WeakPolarHBondContact CA-O 3.4Å; L67-F70 HydrophobicContact CD1-CD2 4.29Å; L67-F70 PolarHBondContact N-O 3.29Å; L67-F70 CarbonylContact O-C 3.51Å; L67-F70 PolarHBondContact O-N 2.74Å; L67-F70 VanDerWaalsContact O-O 3.08Å; F70-N72 PolarHBondContact O-N 3.41Å; F70-A73 HydrophobicContact CB-CB 3.94Å; F70-A73 WeakPolarHBondContact O-CB 3.4Å; F70-A73 PolarHBondContact O-N 3.02Å; F70-R90 HydrophobicContact CD1-CB 4.06Å; F70-R90 HydrophobicContact CD2-CB 4.32Å; F70-R90 HydrophobicContact CD2-CG 4.16Å; F70-R90 HydrophobicContact CE1-CB 4.11Å; F70-R90 HydrophobicContact CE2-CB 4.37Å; F70-R90 HydrophobicContact CE2-CG 4.26Å; F70-R90 HydrophobicContact CG-CB 4.18Å; F70-R90 HydrophobicContact CG-CG 4.44Å; F70-R90 HydrophobicContact CZ-CB 4.27Å
71D97.8Very high97.9Very high49 Ų4923.4 Ų23.426%0.26214%0.137SC..EExtended strand (participates in β ladder)trans-56.7-41169.258.9-9000111A66 A73 S91 Q152A66-D71 WeakPolarHBondContact CA-O 3.25Å; A66-D71 VanDerWaalsContact CB-O 3.29Å; A66-D71 WeakPolarHBondContact CB-O 3.3Å; D71-A73 PolarHBondContact O-N 2.81Å; D71-S91 PolarHBondContact OD1-OG 3.39Å; D71-Q152 WeakPolarHBondContact CB-O 3.05Å
72N98.6Very high97.6Very high19 Ų1927.4 Ų27.410%0.10216%0.158CC..EExtended strand (participates in β ladder)trans-96.950.1174.4-72.9-67.9000112.4F70 L75 W88 R90 S91 E151F70-N72 PolarHBondContact O-N 3.41Å; N72-L75 WeakPolarHBondContact OD1-CD2 3.48Å; N72-W88 HydrophobicContact CB-CB 4.15Å; N72-R90 PolarHBondContact O-N 2.79Å; N72-S91 PolarHBondContact O-N 2.84Å; N72-E151 PolarHBondContact OD1-OE1 3.39Å
73A98.6Very high97.4Very high0 Ų033 Ų330%019%0.188CC..EExtended strand (participates in β ladder)trans-65.7-42.9-179.300000112.2L65 L67 F70 D71 V89 R90 I140L65-A73 HydrophobicContact CD2-CB 3.66Å; L65-A73 WeakPolarHBondContact O-CA 3.28Å; L65-A73 WeakPolarHBondContact O-CB 3.41Å; L65-A73 PolarHBondContact O-N 3.28Å; L65-A73 VanDerWaalsContact O-N 3.12Å; L67-A73 HydrophobicContact CB-CB 4.21Å; L67-A73 HydrophobicContact CD1-CB 4Å; L67-A73 HydrophobicContact CG-CB 3.66Å; F70-A73 HydrophobicContact CB-CB 3.94Å; F70-A73 WeakPolarHBondContact O-CB 3.4Å; F70-A73 PolarHBondContact O-N 3.02Å; D71-A73 PolarHBondContact O-N 2.81Å; A73-V89 WeakPolarHBondContact O-CA 3.29Å; A73-R90 PolarHBondContact O-N 2.9Å; A73-I140 HydrophobicContact CB-CG2 4.2Å; A73-I140 WeakPolarHBondContact O-CD1 3.39Å
74F98.8Very high97.3Very high0 Ų033 Ų330%019%0.188CC..EExtended strand (participates in β ladder)trans-148.8112.6162.4-172.7-82.1000109.6V46 V48 F63 L65 L76 M87 W88 V89 A111 W113 I140V46-F74 HydrophobicContact CB-CD2 4.16Å; V46-F74 HydrophobicContact CB-CE2 3.93Å; V46-F74 HydrophobicContact CG1-CD1 4.49Å; V46-F74 HydrophobicContact CG1-CD2 3.93Å; V46-F74 HydrophobicContact CG1-CE1 4.24Å; V46-F74 HydrophobicContact CG1-CE2 3.65Å; V46-F74 HydrophobicContact CG1-CG 4.35Å; V46-F74 HydrophobicContact CG1-CZ 3.81Å; V46-F74 HydrophobicContact CG2-CD2 4.48Å; V48-F74 HydrophobicContact CB-CE1 4.03Å; V48-F74 HydrophobicContact CB-CZ 4.5Å; V48-F74 HydrophobicContact CG2-CD1 4.23Å; V48-F74 HydrophobicContact CG2-CE1 3.68Å; V48-F74 HydrophobicContact CG2-CZ 4.25Å; F63-F74 AromaticContact CD1-CD1 3.9Å; F63-F74 HydrophobicContact CD1-CD1 3.9Å; F63-F74 HydrophobicContact CD1-CE1 4.31Å; F63-F74 AromaticContact CE1-CD1 3.86Å; F63-F74 HydrophobicContact CE1-CD1 3.86Å; F63-F74 HydrophobicContact CE1-CE1 4.44Å; L65-F74 HydrophobicContact CB-CB 4.05Å; L65-F74 WeakPolarHBondContact CB-O 3.37Å; L65-F74 HydrophobicContact CD1-CB 4.44Å; L65-F74 PolarHBondContact N-O 3.43Å; L65-F74 PolarHBondContact O-N 2.92Å; F74-L76 HydrophobicContact CE1-CD1 4.39Å; F74-L76 HydrophobicContact CE1-CD2 3.93Å; F74-L76 HydrophobicContact CE1-CG 3.93Å; F74-L76 HydrophobicContact CZ-CD2 4.23Å; F74-M87 HydrophobicContact CE2-CG 4.33Å; F74-M87 HydrophobicContact CE2-SD 3.62Å; F74-M87 HydrophobicContact CZ-CG 4.3Å; F74-M87 HydrophobicContact CZ-SD 3.57Å; F74-M87 VanDerWaalsContact CZ-SD 3.57Å; F74-W88 CarbonylContact C-O 3.56Å; F74-W88 VanDerWaalsContact CA-O 3.27Å; F74-W88 WeakPolarHBondContact CA-O 3.4Å; F74-V89 HydrophobicContact CD2-CG2 3.91Å; F74-V89 HydrophobicContact CE2-CG2 4.25Å; F74-A111 HydrophobicContact CZ-CB 4.16Å; F74-W113 HydrophobicContact CE2-CB 4.08Å; F74-I140 HydrophobicContact CB-CD1 3.96Å; F74-I140 HydrophobicContact CD2-CD1 4.3Å
75L98.9Very high97.2Very high4 Ų433.2 Ų33.22%0.02119%0.189CC..EExtended strand (participates in β ladder)trans-124.7132.8-178.3169.468000110.5F63 N72 F77 M87 W88 E151F63-L75 CarbonylContact O-C 3.52Å; F63-L75 WeakPolarHBondContact O-CA 3.27Å; F63-L75 WeakPolarHBondContact O-CD1 3.11Å; N72-L75 WeakPolarHBondContact OD1-CD2 3.48Å; L75-F77 HydrophobicContact CD1-CB 4.28Å; L75-F77 HydrophobicContact CD1-CD2 4.39Å; L75-F77 HydrophobicContact CD2-CB 3.97Å; L75-F77 HydrophobicContact CD2-CD2 4.19Å; L75-F77 HydrophobicContact CD2-CG 4.34Å; L75-F77 HydrophobicContact CG-CB 3.96Å; L75-M87 CarbonylContact O-C 3.5Å; L75-M87 VanDerWaalsContact O-CA 3.25Å; L75-M87 WeakPolarHBondContact O-CA 3.45Å; L75-W88 HydrophobicContact CB-CB 4.05Å; L75-W88 HydrophobicContact CB-CG 4.36Å; L75-W88 HydrophobicContact CD2-CG 4.27Å; L75-W88 PolarHBondContact N-O 2.96Å; L75-W88 PolarHBondContact O-N 2.88Å; L75-E151 HydrophobicContact CD1-CG 3.88Å; L75-E151 HydrophobicContact CD2-CG 3.82Å
76L98.9Very high97.2Very high2 Ų234.3 Ų34.31%0.0119%0.194CC..EExtended strand (participates in β ladder)trans-106.7119.4163-57.8-177.4000109.3V48 L62 F63 F74 M87 A111V48-L76 HydrophobicContact CB-CD1 4.36Å; V48-L76 HydrophobicContact CG1-CD1 4.11Å; L62-L76 HydrophobicContact CB-CB 4.32Å; L62-L76 PolarHBondContact N-O 3.23Å; F63-L76 HydrophobicContact CB-CB 4.23Å; F63-L76 HydrophobicContact CB-CD1 4.33Å; F63-L76 HydrophobicContact CB-CG 4.35Å; F63-L76 PolarHBondContact N-O 3.4Å; F63-L76 PolarHBondContact O-N 3.12Å; F74-L76 HydrophobicContact CE1-CD1 4.39Å; F74-L76 HydrophobicContact CE1-CD2 3.93Å; F74-L76 HydrophobicContact CE1-CG 3.93Å; F74-L76 HydrophobicContact CZ-CD2 4.23Å; L76-M87 HydrophobicContact CD2-CB 4.1Å; L76-M87 HydrophobicContact CD2-CG 3.77Å; L76-M87 HydrophobicContact CD2-SD 4.05Å; L76-A111 HydrophobicContact CD1-CB 3.9Å; L76-A111 HydrophobicContact CD2-CB 3.38Å; L76-A111 HydrophobicContact CG-CB 4.27Å
77F98.8Very high97.2Very high13 Ų1334.3 Ų34.36%0.05719%0.194CC..EExtended strand (participates in β ladder)trans-135.8139.7-170.7-168.6-99.3000111.1H59 H60 L75 F85 Q86 E151 Q163H59-F77 HydrophobicContact CB-CE1 3.82Å; H59-F77 HydrophobicContact CB-CZ 3.6Å; H59-F77 AromaticContact ND1-CE1 3.82Å; H60-F77 WeakPolarHBondContact O-CD2 3.23Å; L75-F77 HydrophobicContact CD1-CB 4.28Å; L75-F77 HydrophobicContact CD1-CD2 4.39Å; L75-F77 HydrophobicContact CD2-CB 3.97Å; L75-F77 HydrophobicContact CD2-CD2 4.19Å; L75-F77 HydrophobicContact CD2-CG 4.34Å; L75-F77 HydrophobicContact CG-CB 3.96Å; F77-F85 CarbonylContact O-C 3.42Å; F77-F85 WeakPolarHBondContact O-CA 3.24Å; F77-Q86 HydrophobicContact CB-CB 4.36Å; F77-Q86 PolarHBondContact N-O 3.32Å; F77-Q86 PolarHBondContact O-N 3.31Å; F77-E151 HydrophobicContact CD2-CG 4Å; F77-E151 HydrophobicContact CE2-CB 4.45Å; F77-E151 HydrophobicContact CE2-CG 3.94Å; F77-Q163 HydrophobicContact CE2-CB 4.05Å; F77-Q163 HydrophobicContact CE2-CG 4.11Å; F77-Q163 HydrophobicContact CZ-CB 4.45Å; F77-Q163 HydrophobicContact CZ-CG 4.09Å
78K98.4Very high97.2Very high9 Ų937.5 Ų37.54%0.03921%0.206CC..EExtended strand (participates in β ladder)trans-91.9116.4167.6-178.266.5175.576.60108.5H59 H60 D83 F85 F101H59-K78 VanDerWaalsContact CA-O 3.29Å; H59-K78 WeakPolarHBondContact CA-O 3.36Å; H60-K78 VanDerWaalsContact CE1-CB 3.47Å; H60-K78 WeakPolarHBondContact CE1-CB 3.41Å; H60-K78 PolarHBondContact N-O 3.1Å; H60-K78 WeakPolarHBondContact NE2-CB 3.38Å; H60-K78 PolarHBondContact O-N 3.44Å; K78-D83 IonicContact NZ-OD1 2.79Å; K78-D83 PolarHBondContact NZ-OD1 3.22Å; K78-F85 HydrophobicContact CD-CD1 4.49Å; K78-F85 HydrophobicContact CD-CE1 4.45Å; K78-F85 HydrophobicContact CD-CZ 4.48Å; K78-F101 HydrophobicContact CD-CD2 4.47Å; K78-F101 HydrophobicContact CD-CG 4.45Å; K78-F101 HydrophobicContact CG-CZ 4.47Å
79S97.5Very high97.3Very high6 Ų633.4 Ų33.44%0.04218%0.179CC..EExtended strand (participates in β ladder)trans-88.5120.1170.5-177.70000109.9H59 L82 D83 S84H59-S79 WeakPolarHBondContact ND1-CA 3.34Å; S79-L82 PolarHBondContact OG-N 3.26Å; S79-D83 WeakPolarHBondContact O-CA 3.23Å; S79-D83 PolarHBondContact O-N 3.31Å; S79-S84 PolarHBondContact N-O 2.69Å; S79-S84 PolarHBondContact O-N 2.81Å; S79-S84 VanDerWaalsContact O-N 3.13Å
80A94.2Very high97.3Very high31 Ų3132.2 Ų32.226%0.25616%0.163SC..THydrogen-bonded Turntrans-72.8-44.7174.400000111.6K57 H59 L82 D83K57-A80 VanDerWaalsContact O-CB 3.31Å; K57-A80 WeakPolarHBondContact O-CB 3.34Å; H59-A80 PolarHBondContact CE1-N 2.86Å; H59-A80 PolarHBondContact ND1-N 2.92Å; A80-L82 VanDerWaalsContact C-N 3.28Å; A80-L82 PolarHBondContact O-N 2.86Å; A80-D83 PolarHBondContact O-N 2.96Å; A80-D83 VanDerWaalsContact O-N 3.11Å
81N91.9Very high97.3Very high140 Ų14032 Ų3275%0.74917%0.168SC*.THydrogen-bonded Turntrans-60.6-36.2-177.2-64.90.8000113.1H59H59-N81 PolarHBondContact CE1-N 2.84Å; H59-N81 VanDerWaalsContact NE2-CG 3.33Å; H59-N81 PolarHBondContact NE2-ND2 2.89Å; H59-N81 PolarHBondContact NE2-OD1 3.41Å
82L91.8Very high97.3Very high85 Ų8534 Ų3445%0.44518%0.177SC..THydrogen-bonded Turntrans-96.5-1.5-179.7-62179.3000113S79 A80 S84S79-L82 PolarHBondContact OG-N 3.26Å; A80-L82 VanDerWaalsContact C-N 3.28Å; A80-L82 PolarHBondContact O-N 2.86Å; L82-S84 VanDerWaalsContact CB-OG 3.24Å; L82-S84 WeakPolarHBondContact CB-OG 3.27Å; L82-S84 PolarHBondContact O-N 2.74Å
83D94Very high97.2Very high116 Ų11635.1 Ų35.162%0.6219%0.19SC*.THydrogen-bonded Turntrans38.351.5-165.7-166.426000113.9K78 S79 A80K78-D83 IonicContact NZ-OD1 2.79Å; K78-D83 PolarHBondContact NZ-OD1 3.22Å; S79-D83 WeakPolarHBondContact O-CA 3.23Å; S79-D83 PolarHBondContact O-N 3.31Å; A80-D83 PolarHBondContact O-N 2.96Å; A80-D83 VanDerWaalsContact O-N 3.11Å
84S96.9Very high97.2Very high2 Ų235.4 Ų35.41%0.01419%0.192CC..EExtended strand (participates in β ladder)trans-142.5159-174.259.70000112.3S79 L82 F96S79-S84 PolarHBondContact N-O 2.69Å; S79-S84 PolarHBondContact O-N 2.81Å; S79-S84 VanDerWaalsContact O-N 3.13Å; L82-S84 VanDerWaalsContact CB-OG 3.24Å; L82-S84 WeakPolarHBondContact CB-OG 3.27Å; L82-S84 PolarHBondContact O-N 2.74Å; S84-F96 WeakPolarHBondContact CB-O 3.38Å
85F98.4Very high97.1Very high4 Ų437.8 Ų37.82%0.01821%0.205CC..EExtended strand (participates in β ladder)trans-80.7139.4163.2-67.9-93.8000108.8F52 L62 F77 K78 N95 F96 L99 F101 L122 V124F52-F85 HydrophobicContact CZ-CE1 4.43Å; F52-F85 HydrophobicContact CZ-CZ 4.37Å; L62-F85 HydrophobicContact CD1-CD1 4.16Å; L62-F85 HydrophobicContact CD1-CE1 3.76Å; F77-F85 CarbonylContact O-C 3.42Å; F77-F85 WeakPolarHBondContact O-CA 3.24Å; K78-F85 HydrophobicContact CD-CD1 4.49Å; K78-F85 HydrophobicContact CD-CE1 4.45Å; K78-F85 HydrophobicContact CD-CZ 4.48Å; F85-N95 CarbonylContact O-C 3.54Å; F85-F96 HydrophobicContact CB-CB 4.41Å; F85-F96 PolarHBondContact N-O 3.26Å; F85-F96 VanDerWaalsContact N-O 3.13Å; F85-F96 WeakPolarHBondContact O-CA 3.24Å; F85-F96 PolarHBondContact O-N 3.23Å; F85-L99 HydrophobicContact CD2-CB 4.1Å; F85-L99 HydrophobicContact CD2-CD1 3.96Å; F85-L99 HydrophobicContact CE2-CB 4.18Å; F85-F101 HydrophobicContact CE1-CD2 4.49Å; F85-F101 HydrophobicContact CE2-CB 4.13Å; F85-F101 HydrophobicContact CE2-CD2 4.38Å; F85-F101 HydrophobicContact CZ-CB 4.3Å; F85-F101 AromaticContact CZ-CD2 3.73Å; F85-F101 HydrophobicContact CZ-CD2 3.73Å; F85-F101 HydrophobicContact CZ-CG 4.4Å; F85-L122 HydrophobicContact CB-CD1 3.61Å; F85-L122 HydrophobicContact CG-CD1 4.21Å; F85-L122 HydrophobicContact CG-CD2 4.49Å; F85-V124 HydrophobicContact CD2-CG2 4.12Å; F85-V124 HydrophobicContact CE2-CG2 3.59Å; F85-V124 HydrophobicContact CZ-CG2 3.8Å
86Q98.1Very high97.1Very high23 Ų2337.7 Ų37.711%0.10720%0.204CC..EExtended strand (participates in β ladder)trans-112.4136.9171.4-55.8-173.8-50.800108.5F77 A94 N95F77-Q86 HydrophobicContact CB-CB 4.36Å; F77-Q86 PolarHBondContact N-O 3.32Å; F77-Q86 PolarHBondContact O-N 3.31Å; Q86-A94 WeakPolarHBondContact CA-O 3.09Å; Q86-N95 WeakPolarHBondContact CG-OD1 3.26Å; Q86-N95 PolarHBondContact NE2-OD1 3.01Å
87M98.4Very high96.9Very high0 Ų043.6 Ų43.60%023%0.232CC..EExtended strand (participates in β ladder)trans-113.1127.3163.1-172.3171.56300108.7F74 L75 L76 V89 A93 A94 F96 A111 W113 A120 T134F74-M87 HydrophobicContact CE2-CG 4.33Å; F74-M87 HydrophobicContact CE2-SD 3.62Å; F74-M87 HydrophobicContact CZ-CG 4.3Å; F74-M87 HydrophobicContact CZ-SD 3.57Å; F74-M87 VanDerWaalsContact CZ-SD 3.57Å; L75-M87 CarbonylContact O-C 3.5Å; L75-M87 VanDerWaalsContact O-CA 3.25Å; L75-M87 WeakPolarHBondContact O-CA 3.45Å; L76-M87 HydrophobicContact CD2-CB 4.1Å; L76-M87 HydrophobicContact CD2-CG 3.77Å; L76-M87 HydrophobicContact CD2-SD 4.05Å; M87-V89 HydrophobicContact CE-CG2 4.43Å; M87-V89 HydrophobicContact CG-CG2 4.3Å; M87-A93 CarbonylContact O-C 3.58Å; M87-A93 WeakPolarHBondContact O-CA 3.49Å; M87-A94 PolarHBondContact N-O 3.4Å; M87-A94 PolarHBondContact O-N 3.34Å; M87-F96 HydrophobicContact CB-CD2 4.5Å; M87-F96 HydrophobicContact CB-CE2 3.78Å; M87-F96 HydrophobicContact CE-CZ 4.46Å; M87-A111 HydrophobicContact SD-CB 3.75Å; M87-W113 HydrophobicContact CE-CB 4.31Å; M87-A120 HydrophobicContact CE-CB 3.08Å; M87-T134 HydrophobicContact CE-CG2 4.41Å
88W98.6Very high96.7Very high69 Ų6947 Ų4726%0.26127%0.271SS..EExtended strand (participates in β ladder)trans-107.6138.4171.6-56.770.2000109.1N72 F74 L75 M92 A93N72-W88 HydrophobicContact CB-CB 4.15Å; F74-W88 CarbonylContact C-O 3.56Å; F74-W88 VanDerWaalsContact CA-O 3.27Å; F74-W88 WeakPolarHBondContact CA-O 3.4Å; L75-W88 HydrophobicContact CB-CB 4.05Å; L75-W88 HydrophobicContact CB-CG 4.36Å; L75-W88 HydrophobicContact CD2-CG 4.27Å; L75-W88 PolarHBondContact N-O 2.96Å; L75-W88 PolarHBondContact O-N 2.88Å; W88-M92 WeakPolarHBondContact CA-O 3.38Å; W88-A93 HydrophobicContact CD2-CB 3.56Å; W88-A93 HydrophobicContact CE3-CB 3.62Å; W88-A93 HydrophobicContact CG-CB 4.26Å; W88-A93 HydrophobicContact CH2-CB 3.73Å; W88-A93 HydrophobicContact CZ2-CB 3.66Å; W88-A93 HydrophobicContact CZ3-CB 3.72Å
89V98.6Very high96.6Very high0 Ų047.9 Ų47.90%028%0.276CS..EExtended strand (participates in β ladder)trans-133.6121.3169.9-174.90000108.2A73 F74 M87 S91 M92 W113 S135 I140A73-V89 WeakPolarHBondContact O-CA 3.29Å; F74-V89 HydrophobicContact CD2-CG2 3.91Å; F74-V89 HydrophobicContact CE2-CG2 4.25Å; M87-V89 HydrophobicContact CE-CG2 4.43Å; M87-V89 HydrophobicContact CG-CG2 4.3Å; V89-S91 PolarHBondContact O-N 3.13Å; V89-M92 PolarHBondContact N-O 3.35Å; V89-M92 PolarHBondContact O-N 2.95Å; V89-W113 HydrophobicContact CB-CD2 4.49Å; V89-W113 HydrophobicContact CB-CG 4.48Å; V89-W113 HydrophobicContact CG1-CD2 3.73Å; V89-W113 VanDerWaalsContact CG1-CE2 3.49Å; V89-W113 HydrophobicContact CG1-CE3 4.12Å; V89-W113 HydrophobicContact CG1-CG 4.2Å; V89-W113 HydrophobicContact CG1-CH2 4.01Å; V89-W113 HydrophobicContact CG1-CZ2 3.64Å; V89-W113 HydrophobicContact CG1-CZ3 4.26Å; V89-W113 HydrophobicContact CG2-CB 4.17Å; V89-W113 HydrophobicContact CG2-CD2 4.22Å; V89-W113 HydrophobicContact CG2-CG 3.82Å; V89-S135 VanDerWaalsContact O-CB 3.28Å; V89-S135 WeakPolarHBondContact O-CB 3.46Å; V89-I140 HydrophobicContact CG1-CD1 4.07Å; V89-I140 HydrophobicContact CG1-CG1 4.22Å
90R98.1Very high96.5Very high50 Ų5050.5 Ų50.519%0.18929%0.289CS..THydrogen-bonded Turntrans47.749.1-174.2-62.217558.7-153.80.9111.8F70 N72 A73 M92 S135 S138 I140F70-R90 HydrophobicContact CD1-CB 4.06Å; F70-R90 HydrophobicContact CD2-CB 4.32Å; F70-R90 HydrophobicContact CD2-CG 4.16Å; F70-R90 HydrophobicContact CE1-CB 4.11Å; F70-R90 HydrophobicContact CE2-CB 4.37Å; F70-R90 HydrophobicContact CE2-CG 4.26Å; F70-R90 HydrophobicContact CG-CB 4.18Å; F70-R90 HydrophobicContact CG-CG 4.44Å; F70-R90 HydrophobicContact CZ-CB 4.27Å; N72-R90 PolarHBondContact O-N 2.79Å; A73-R90 PolarHBondContact O-N 2.9Å; R90-M92 PolarHBondContact O-N 2.89Å; R90-M92 VanDerWaalsContact O-N 3.12Å; R90-S135 PolarHBondContact NH1-OG 3.33Å; R90-S138 PolarHBondContact NH1-O 3.27Å; R90-S138 VanDerWaalsContact NH1-O 3.12Å; R90-S138 PolarHBondContact NH1-OG 2.71Å; R90-I140 HydrophobicContact CG-CG1 4.25Å
91S97.5Very high96.6Very high49 Ų4951 Ų5134%0.34329%0.286SS..THydrogen-bonded Turntrans61.114.8-179.8-45.70000115.6D71 N72 V89D71-S91 PolarHBondContact OD1-OG 3.39Å; N72-S91 PolarHBondContact O-N 2.84Å; V89-S91 PolarHBondContact O-N 3.13Å
92M98.2Very high96.8Very high91 Ų9148 Ų4845%0.44827%0.266SS..EExtended strand (participates in β ladder)trans-101.9119.9167.5-72.9-171.1-109.200111.2W88 V89 R90 S135W88-M92 WeakPolarHBondContact CA-O 3.38Å; V89-M92 PolarHBondContact N-O 3.35Å; V89-M92 PolarHBondContact O-N 2.95Å; R90-M92 PolarHBondContact O-N 2.89Å; R90-M92 VanDerWaalsContact O-N 3.12Å; M92-S135 VanDerWaalsContact CE-CB 3.45Å; M92-S135 WeakPolarHBondContact CE-OG 3.31Å
93A96.9Very high97.1Very high44 Ų4447.1 Ų47.136%0.36426%0.261SS..EExtended strand (participates in β ladder)trans-87.6145.8-177.200000113.9M87 W88M87-A93 CarbonylContact O-C 3.58Å; M87-A93 WeakPolarHBondContact O-CA 3.49Å; W88-A93 HydrophobicContact CD2-CB 3.56Å; W88-A93 HydrophobicContact CE3-CB 3.62Å; W88-A93 HydrophobicContact CG-CB 4.26Å; W88-A93 HydrophobicContact CH2-CB 3.73Å; W88-A93 HydrophobicContact CZ2-CB 3.66Å; W88-A93 HydrophobicContact CZ3-CB 3.72Å
94A98Very high97.2Very high6 Ų646.3 Ų46.35%0.0526%0.257CS..EExtended strand (participates in β ladder)trans-125.4127.7156.500000110Q86 M87 F96 K132 T134Q86-A94 WeakPolarHBondContact CA-O 3.09Å; M87-A94 PolarHBondContact N-O 3.4Å; M87-A94 PolarHBondContact O-N 3.34Å; A94-F96 HydrophobicContact CB-CE2 3.81Å; A94-F96 HydrophobicContact CB-CZ 3.96Å; A94-F96 WeakPolarHBondContact O-CD2 3.38Å; A94-F96 WeakPolarHBondContact O-CE2 3.27Å; A94-K132 HydrophobicContact CB-CB 4.04Å; A94-K132 HydrophobicContact CB-CD 4.43Å; A94-T134 HydrophobicContact CB-CG2 3.58Å
95N98Very high97.2Very high50 Ų5051.1 Ų51.127%0.26728%0.278SS..EExtended strand (participates in β ladder)trans-87.2140.9175.4-56.3-38.7000110.3F85 Q86 K132F85-N95 CarbonylContact O-C 3.54Å; Q86-N95 WeakPolarHBondContact CG-OD1 3.26Å; Q86-N95 PolarHBondContact NE2-OD1 3.01Å; N95-K132 WeakPolarHBondContact O-CD 3.24Å; N95-K132 WeakPolarHBondContact O-CE 3.47Å; N95-K132 PolarHBondContact O-NZ 3.38Å
96F98.1Very high97.2Very high2 Ų254.5 Ų54.51%0.00929%0.291CS..EExtended strand (participates in β ladder)trans-126.697179.7-62.4-86.6000109.6S84 F85 M87 A94 L99 A120 L122 S129 K132S84-F96 WeakPolarHBondContact CB-O 3.38Å; F85-F96 HydrophobicContact CB-CB 4.41Å; F85-F96 PolarHBondContact N-O 3.26Å; F85-F96 VanDerWaalsContact N-O 3.13Å; F85-F96 WeakPolarHBondContact O-CA 3.24Å; F85-F96 PolarHBondContact O-N 3.23Å; M87-F96 HydrophobicContact CB-CD2 4.5Å; M87-F96 HydrophobicContact CB-CE2 3.78Å; M87-F96 HydrophobicContact CE-CZ 4.46Å; A94-F96 HydrophobicContact CB-CE2 3.81Å; A94-F96 HydrophobicContact CB-CZ 3.96Å; A94-F96 WeakPolarHBondContact O-CD2 3.38Å; A94-F96 WeakPolarHBondContact O-CE2 3.27Å; F96-L99 HydrophobicContact CB-CD1 3.78Å; F96-A120 HydrophobicContact CZ-CB 4.09Å; F96-L122 HydrophobicContact CD1-CB 4.2Å; F96-L122 HydrophobicContact CD2-CB 4.22Å; F96-L122 HydrophobicContact CD2-CD1 4.14Å; F96-L122 HydrophobicContact CE1-CB 4.43Å; F96-L122 HydrophobicContact CE2-CB 4.47Å; F96-L122 HydrophobicContact CG-CB 4.07Å; F96-L122 HydrophobicContact CG-CD1 4.5Å; F96-S129 WeakPolarHBondContact CD1-OG 3.04Å; F96-S129 WeakPolarHBondContact CE1-OG 3.28Å; F96-K132 HydrophobicContact CD1-CD 4.36Å; F96-K132 HydrophobicContact CE1-CB 4.21Å; F96-K132 HydrophobicContact CE1-CD 4.22Å; F96-K132 HydrophobicContact CE1-CG 4.06Å; F96-K132 HydrophobicContact CZ-CB 4.32Å
97E95.3Very high97.1Very high125 Ų12553.5 Ų53.558%0.58429%0.286SS*.  trans-91161.3-178.6-65.2154.4-128.500111.5L99E97-L99 VanDerWaalsContact C-N 3.26Å; E97-L99 PolarHBondContact O-N 3.2Å
98G93.8Very high97.1Very high86 Ų8653.7 Ų53.789%0.88729%0.287SS*.SBendtrans74.510.8174.100000115.1
99L96.1Very high97.1Very high26 Ų2650.4 Ų50.414%0.13627%0.274CS..  trans-85.2137.7172-66.7167.2000110.1F85 F96 E97 F101 L122 V124F85-L99 HydrophobicContact CD2-CB 4.1Å; F85-L99 HydrophobicContact CD2-CD1 3.96Å; F85-L99 HydrophobicContact CE2-CB 4.18Å; F96-L99 HydrophobicContact CB-CD1 3.78Å; E97-L99 VanDerWaalsContact C-N 3.26Å; E97-L99 PolarHBondContact O-N 3.2Å; L99-F101 PolarHBondContact O-N 2.87Å; L99-L122 HydrophobicContact CD1-CB 4.48Å; L99-L122 HydrophobicContact CD1-CD2 3.49Å; L99-L122 VanDerWaalsContact CD1-CD2 3.49Å; L99-L122 HydrophobicContact CD1-CG 4.45Å; L99-V124 HydrophobicContact CB-CB 4.39Å; L99-V124 HydrophobicContact CB-CG2 3.95Å; L99-V124 HydrophobicContact CD1-CG2 4.04Å; L99-V124 HydrophobicContact CD2-CG2 4.44Å; L99-V124 HydrophobicContact CG-CG2 4.38Å
100D95.4Very high97.1Very high61 Ų6150.5 Ų50.533%0.32628%0.275SS..  trans-75.892-172.3-171.417.1000111.2K102 Q107 V124 K127D100-K102 WeakPolarHBondContact OD1-CE 3.25Å; D100-K102 IonicContact OD1-NZ 3.6Å; D100-K102 WeakPolarHBondContact OD2-CE 3.35Å; D100-K102 IonicContact OD2-NZ 2.77Å; D100-K102 PolarHBondContact OD2-NZ 2.83Å; D100-Q107 PolarHBondContact O-NE2 2.78Å; D100-V124 WeakPolarHBondContact O-CG1 3.37Å; D100-K127 IonicContact OD2-NZ 3.88Å
101F96.4Very high97.2Very high42 Ų4248.1 Ų48.118%0.18427%0.266CS..  trans-93.5127.8174.8178.6-107.5000110.9F52 T54 H60 K78 F85 L99 L103F52-F101 HydrophobicContact CE2-CD2 4.11Å; F52-F101 AromaticContact CE2-CE2 3.58Å; F52-F101 HydrophobicContact CE2-CE2 3.58Å; F52-F101 HydrophobicContact CZ-CD2 4.08Å; F52-F101 AromaticContact CZ-CE2 3.97Å; F52-F101 HydrophobicContact CZ-CE2 3.97Å; T54-F101 HydrophobicContact CG2-CE2 4.23Å; T54-F101 HydrophobicContact CG2-CZ 3.9Å; H60-F101 AromaticContact CE1-CZ 3.97Å; K78-F101 HydrophobicContact CD-CD2 4.47Å; K78-F101 HydrophobicContact CD-CG 4.45Å; K78-F101 HydrophobicContact CG-CZ 4.47Å; F85-F101 HydrophobicContact CE1-CD2 4.49Å; F85-F101 HydrophobicContact CE2-CB 4.13Å; F85-F101 HydrophobicContact CE2-CD2 4.38Å; F85-F101 HydrophobicContact CZ-CB 4.3Å; F85-F101 AromaticContact CZ-CD2 3.73Å; F85-F101 HydrophobicContact CZ-CD2 3.73Å; F85-F101 HydrophobicContact CZ-CG 4.4Å; L99-F101 PolarHBondContact O-N 2.87Å; F101-L103 HydrophobicContact CD1-CD2 4.29Å; F101-L103 HydrophobicContact CE1-CD2 3.46Å; F101-L103 VanDerWaalsContact CE1-CD2 3.46Å; F101-L103 HydrophobicContact CZ-CD2 4.04Å
102K96.8Very high97.2Very high77 Ų7745.8 Ų45.834%0.33525%0.25SC..  trans-126.4121-174.8-63.1-172.7-176170.30110.7D100 K105 Q107D100-K102 WeakPolarHBondContact OD1-CE 3.25Å; D100-K102 IonicContact OD1-NZ 3.6Å; D100-K102 WeakPolarHBondContact OD2-CE 3.35Å; D100-K102 IonicContact OD2-NZ 2.77Å; D100-K102 PolarHBondContact OD2-NZ 2.83Å; K102-K105 HydrophobicContact CB-CB 4.05Å; K102-K105 HydrophobicContact CB-CD 4.33Å; K102-K105 HydrophobicContact CD-CD 3.93Å; K102-Q107 PolarHBondContact O-OE1 3.11Å
103L97.4Very high97.3Very high66 Ų6641.4 Ų41.435%0.34623%0.228SC..THydrogen-bonded Turntrans-66.3147171.7-54.2-178.9000110.3T54 L56 K57 F101 K105T54-L103 CarbonylContact O-C 3.54Å; T54-L103 WeakPolarHBondContact O-CA 3.27Å; L56-L103 WeakPolarHBondContact O-CD2 3.02Å; K57-L103 HydrophobicContact CD-CD1 4.23Å; K57-L103 VanDerWaalsContact CE-CD1 3.43Å; K57-L103 HydrophobicContact CG-CD1 3.74Å; F101-L103 HydrophobicContact CD1-CD2 4.29Å; F101-L103 HydrophobicContact CE1-CD2 3.46Å; F101-L103 VanDerWaalsContact CE1-CD2 3.46Å; F101-L103 HydrophobicContact CZ-CD2 4.04Å; L103-K105 PolarHBondContact O-N 2.89Å
104N96.8Very high97.3Very high99 Ų9941.3 Ų41.353%0.52922%0.222SC..THydrogen-bonded Turntrans5436.5177.2-69.6-46.2000114.2F53 T54F53-N104 HydrophobicContact CE1-CB 4.16Å; F53-N104 WeakPolarHBondContact CE1-OD1 3.47Å; F53-N104 VanDerWaalsContact CE2-O 3.27Å; F53-N104 WeakPolarHBondContact CE2-O 3.43Å; F53-N104 HydrophobicContact CZ-CB 3.84Å; F53-N104 WeakPolarHBondContact CZ-O 3.34Å; T54-N104 PolarHBondContact O-N 2.83Å
105K96.9Very high97.3Very high104 Ų10441.2 Ų41.245%0.45222%0.221SC..SBendtrans-139.1139.2174.4-168.1179.2-179.7-179.90109.9F53 K102 L103 Q107F53-K105 VanDerWaalsContact CD2-C 3.45Å; K102-K105 HydrophobicContact CB-CB 4.05Å; K102-K105 HydrophobicContact CB-CD 4.33Å; K102-K105 HydrophobicContact CD-CD 3.93Å; L103-K105 PolarHBondContact O-N 2.89Å; K105-Q107 PolarHBondContact O-N 3.24Å
106W97Very high97.3Very high75 Ų7543 Ų4328%0.28424%0.243SC..  trans-63.6122.5168.3-81107.6000109.5M22 R51 F52 F53 M168M22-W106 HydrophobicContact CB-CH2 4.44Å; M22-W106 HydrophobicContact SD-CH2 4.21Å; M22-W106 HydrophobicContact SD-CZ2 3.81Å; R51-W106 HydrophobicContact CB-CE3 4.11Å; R51-W106 HydrophobicContact CB-CZ3 4.16Å; F52-W106 VanDerWaalsContact C-CE3 3.46Å; F52-W106 WeakPolarHBondContact O-CA 3.37Å; F53-W106 HydrophobicContact CB-CD2 3.76Å; F53-W106 HydrophobicContact CB-CE3 3.9Å; F53-W106 HydrophobicContact CB-CG 4.26Å; F53-W106 HydrophobicContact CB-CH2 4.3Å; F53-W106 HydrophobicContact CB-CZ2 4.14Å; F53-W106 HydrophobicContact CB-CZ3 4.18Å; F53-W106 AromaticContact CD2-CD1 3.76Å; F53-W106 HydrophobicContact CD2-CD2 4.28Å; F53-W106 AromaticContact CD2-CG 3.98Å; F53-W106 HydrophobicContact CD2-CG 3.98Å; F53-W106 AromaticContact CD2-NE1 3.91Å; W106-M168 HydrophobicContact CH2-CB 3.49Å; W106-M168 VanDerWaalsContact CH2-CB 3.49Å; W106-M168 HydrophobicContact CZ2-CB 3.7Å; W106-M168 HydrophobicContact CZ2-SD 4.21Å; W106-M168 HydrophobicContact CZ3-CB 4.45Å
107Q97.7Very high97.3Very high2 Ų245 Ų451%0.00926%0.257CS..EExtended strand (participates in β ladder)trans-126.8154.2174.5-60.9-160-86.300110.1R51 F52 D100 K102 K105 D125R51-Q107 CarbonylContact C-O 3.58Å; R51-Q107 VanDerWaalsContact CA-O 3.24Å; R51-Q107 WeakPolarHBondContact CA-O 3.41Å; F52-Q107 HydrophobicContact CE1-CB 4Å; F52-Q107 HydrophobicContact CE2-CB 4.25Å; F52-Q107 HydrophobicContact CZ-CB 3.78Å; F52-Q107 PolarHBondContact N-O 3.23Å; F52-Q107 PolarHBondContact O-N 3.26Å; D100-Q107 PolarHBondContact O-NE2 2.78Å; K102-Q107 PolarHBondContact O-OE1 3.11Å; K105-Q107 PolarHBondContact O-N 3.24Å; Q107-D125 VanDerWaalsContact CA-OD1 3.25Å; Q107-D125 WeakPolarHBondContact CA-OD1 3.45Å; Q107-D125 PolarHBondContact NE2-OD2 3.2Å
108S98.3Very high97.4Very high3 Ų339.1 Ų39.12%0.02123%0.229CC..EExtended strand (participates in β ladder)trans-106.2139.1169.6540000110L50 V124 D125L50-S108 WeakPolarHBondContact O-CA 3.4Å; S108-V124 CarbonylContact O-C 3.55Å; S108-V124 WeakPolarHBondContact O-CA 3.48Å; S108-D125 PolarHBondContact N-OD1 3.15Å; S108-D125 PolarHBondContact O-N 2.97Å; S108-D125 WeakPolarHBondContact OG-CA 3.43Å; S108-D125 PolarHBondContact OG-OD1 2.88Å
109V98.8Very high97.6Very high0 Ų037.2 Ų37.20%020%0.199CC..EExtended strand (participates in β ladder)trans-121133.3167.764.80000108.8C49 L50 F52 L62 L122 W123C49-V109 CarbonylContact C-O 3.55Å; C49-V109 VanDerWaalsContact CA-O 3.28Å; C49-V109 WeakPolarHBondContact CA-O 3.35Å; L50-V109 HydrophobicContact CD1-CG1 3.67Å; L50-V109 HydrophobicContact CG-CG1 3.73Å; L50-V109 PolarHBondContact N-O 3.39Å; L50-V109 PolarHBondContact O-N 2.82Å; F52-V109 HydrophobicContact CD1-CG1 4.07Å; F52-V109 HydrophobicContact CE1-CB 4.02Å; F52-V109 HydrophobicContact CE1-CG1 4.03Å; L62-V109 HydrophobicContact CD1-CG1 4.14Å; V109-L122 HydrophobicContact CG2-CD1 4.3Å; V109-L122 HydrophobicContact CG2-CD2 3.72Å; V109-L122 HydrophobicContact CG2-CG 4.05Å; V109-W123 CarbonylContact C-O 3.5Å; V109-W123 VanDerWaalsContact CA-O 3.31Å; V109-W123 WeakPolarHBondContact CA-O 3.43Å
110C98.8Very high97.7Very high2 Ų236 Ų361%0.01419%0.192CC..EExtended strand (participates in β ladder)trans-125.7141.3168.2-72.60000109.4V48 C49 L122 W123 I184 Y187V48-C110 CarbonylContact O-C 3.5Å; V48-C110 WeakPolarHBondContact O-CA 3.31Å; C49-C110 HydrophobicContact CB-CB 4.18Å; C49-C110 WeakPolarHBondContact CB-SG 3.33Å; C49-C110 WeakPolarHBondContact SG-CB 3.3Å; C49-C110 CovalentContact SG-SG 2.05Å; C49-C110 PolarHBondContact SG-SG 3.37Å; C110-L122 CarbonylContact O-C 3.53Å; C110-L122 VanDerWaalsContact O-CA 3.31Å; C110-L122 WeakPolarHBondContact O-CA 3.4Å; C110-W123 HydrophobicContact CB-CB 4.3Å; C110-W123 PolarHBondContact N-O 3.11Å; C110-W123 PolarHBondContact O-N 3.38Å; C110-I184 HydrophobicContact CB-CG1 4.49Å; C110-I184 HydrophobicContact CB-CG2 3.95Å; C110-Y187 WeakPolarHBondContact SG-CD1 3.31Å
111A98.8Very high97.9Very high0 Ų033.7 Ų33.70%018%0.18CC..EExtended strand (participates in β ladder)trans-135.9136.7177.200000110.4T47 V48 F74 L76 M87 Q121 L122T47-A111 CarbonylContact C-O 3.18Å; T47-A111 VanDerWaalsContact CA-O 3.27Å; T47-A111 WeakPolarHBondContact CA-O 3.32Å; V48-A111 PolarHBondContact N-O 2.97Å; V48-A111 PolarHBondContact O-N 2.85Å; F74-A111 HydrophobicContact CZ-CB 4.16Å; L76-A111 HydrophobicContact CD1-CB 3.9Å; L76-A111 HydrophobicContact CD2-CB 3.38Å; L76-A111 HydrophobicContact CG-CB 4.27Å; M87-A111 HydrophobicContact SD-CB 3.75Å; A111-Q121 WeakPolarHBondContact CA-O 3.49Å; A111-L122 HydrophobicContact CB-CG 4.44Å
112T98.8Very high98Very high0 Ų031.8 Ų31.80%017%0.171CC..EExtended strand (participates in β ladder)trans-121.6140.8178.467.40000110.8V46 T47 A120 Q121 W123 K178 I184V46-T112 CarbonylContact O-C 3.54Å; V46-T112 VanDerWaalsContact O-CA 3.27Å; V46-T112 WeakPolarHBondContact O-CA 3.25Å; T47-T112 HydrophobicContact CG2-CG2 3.91Å; T112-A120 VanDerWaalsContact O-CA 3.32Å; T112-A120 WeakPolarHBondContact O-CA 3.39Å; T112-Q121 PolarHBondContact N-O 2.93Å; T112-Q121 PolarHBondContact O-N 3.06Å; T112-W123 HydrophobicContact CG2-CH2 3.99Å; T112-W123 HydrophobicContact CG2-CZ3 3.62Å; T112-W123 WeakPolarHBondContact OG1-CZ3 3.48Å; T112-K178 HydrophobicContact CG2-CG 4.12Å; T112-I184 HydrophobicContact CG2-CD1 4Å
113W98.8Very high98.1Very high0 Ų028.6 Ų28.60%016%0.157CC..EExtended strand (participates in β ladder)trans-138.8150.1169.7170.577.5000111A45 V46 F74 M87 V89 A115 L119 T134 S135 I140A45-W113 CarbonylContact C-O 3.53Å; A45-W113 VanDerWaalsContact CA-O 3.25Å; A45-W113 WeakPolarHBondContact CA-O 3.43Å; A45-W113 WeakPolarHBondContact CB-O 3.44Å; V46-W113 HydrophobicContact CB-CE3 4.38Å; V46-W113 HydrophobicContact CG2-CE3 4.11Å; V46-W113 HydrophobicContact CG2-CZ3 4.45Å; V46-W113 PolarHBondContact N-O 2.83Å; V46-W113 PolarHBondContact O-N 3.41Å; F74-W113 HydrophobicContact CE2-CB 4.08Å; M87-W113 HydrophobicContact CE-CB 4.31Å; V89-W113 HydrophobicContact CB-CD2 4.49Å; V89-W113 HydrophobicContact CB-CG 4.48Å; V89-W113 HydrophobicContact CG1-CD2 3.73Å; V89-W113 VanDerWaalsContact CG1-CE2 3.49Å; V89-W113 HydrophobicContact CG1-CE3 4.12Å; V89-W113 HydrophobicContact CG1-CG 4.2Å; V89-W113 HydrophobicContact CG1-CH2 4.01Å; V89-W113 HydrophobicContact CG1-CZ2 3.64Å; V89-W113 HydrophobicContact CG1-CZ3 4.26Å; V89-W113 HydrophobicContact CG2-CB 4.17Å; V89-W113 HydrophobicContact CG2-CD2 4.22Å; V89-W113 HydrophobicContact CG2-CG 3.82Å; W113-A115 HydrophobicContact CH2-CB 3.46Å; W113-A115 VanDerWaalsContact CH2-CB 3.46Å; W113-A115 VanDerWaalsContact CZ2-CA 3.44Å; W113-A115 HydrophobicContact CZ2-CB 3.64Å; W113-A115 HydrophobicContact CZ3-CB 4.15Å; W113-L119 WeakPolarHBondContact CA-O 3.35Å; W113-T134 PolarHBondContact NE1-OG1 3.19Å; W113-S135 PolarHBondContact NE1-O 3.39Å; W113-I140 HydrophobicContact CE3-CD1 4.16Å; W113-I140 HydrophobicContact CH2-CD1 4.4Å; W113-I140 HydrophobicContact CH2-CG1 4.05Å; W113-I140 HydrophobicContact CZ3-CD1 3.78Å; W113-I140 HydrophobicContact CZ3-CG1 3.86Å
114D98.1Very high98.1Very high42 Ų4225.6 Ų25.623%0.22514%0.141CC..EExtended strand (participates in β ladder)trans-136.2124.9177170.2-102000109.6A116 S117 G118 L119D114-A116 PolarHBondContact OD1-N 3.16Å; D114-S117 VanDerWaalsContact OD1-CB 3.32Å; D114-S117 WeakPolarHBondContact OD1-CB 3.44Å; D114-S117 PolarHBondContact OD1-N 2.88Å; D114-S117 PolarHBondContact OD1-OG 3.25Å; D114-G118 WeakPolarHBondContact O-CA 3.49Å; D114-G118 PolarHBondContact O-N 3.24Å; D114-L119 PolarHBondContact N-O 3.15Å
115A98.2Very high98.2Very high3 Ų323.2 Ų23.23%0.02513%0.129CC..THydrogen-bonded Turntrans-68.6-35.1-175.200000112.7Q44 W113 F136 G137Q44-A115 WeakPolarHBondContact O-CB 3.29Å; Q44-A115 PolarHBondContact O-N 3Å; W113-A115 HydrophobicContact CH2-CB 3.46Å; W113-A115 VanDerWaalsContact CH2-CB 3.46Å; W113-A115 VanDerWaalsContact CZ2-CA 3.44Å; W113-A115 HydrophobicContact CZ2-CB 3.64Å; W113-A115 HydrophobicContact CZ3-CB 4.15Å; A115-F136 CarbonylContact O-C 3.53Å; A115-F136 WeakPolarHBondContact O-CA 3.42Å; A115-G137 PolarHBondContact O-N 2.9Å
116A97.9Very high98.2Very high88 Ų8819.4 Ų19.473%0.72712%0.119SC*.THydrogen-bonded Turntrans-64.9-44.8-17700000111.4D114D114-A116 PolarHBondContact OD1-N 3.16Å
117S97.6Very high98.2Very high45 Ų4521.6 Ų21.632%0.31513%0.131SC..THydrogen-bonded Turntrans-94.8-21.1179.863.10000114.3D114 L119 F133D114-S117 VanDerWaalsContact OD1-CB 3.32Å; D114-S117 WeakPolarHBondContact OD1-CB 3.44Å; D114-S117 PolarHBondContact OD1-N 2.88Å; D114-S117 PolarHBondContact OD1-OG 3.25Å; S117-L119 PolarHBondContact O-N 3.2Å; S117-L119 WeakPolarHBondContact OG-CB 3.27Å; S117-L119 PolarHBondContact OG-N 2.96Å; S117-F133 WeakPolarHBondContact O-CD1 3.36Å; S117-F133 WeakPolarHBondContact O-CE1 3.36Å
118G97.7Very high98.2Very high0 Ų025.4 Ų25.40%016%0.156CC..  trans70.36-168.100000114.4D114 A120 F133 T134 S135D114-G118 WeakPolarHBondContact O-CA 3.49Å; D114-G118 PolarHBondContact O-N 3.24Å; G118-A120 PolarHBondContact O-N 3.48Å; G118-F133 WeakPolarHBondContact O-CA 3.42Å; G118-T134 PolarHBondContact O-N 3.12Å; G118-S135 WeakPolarHBondContact CA-O 3.21Å
119L98.1Very high98.2Very high47 Ų4725.9 Ų25.925%0.24616%0.159CC..EExtended strand (participates in β ladder)trans-75.4123.9-172.7-76173.5000111.6W113 D114 S117 R131 F133W113-L119 WeakPolarHBondContact CA-O 3.35Å; D114-L119 PolarHBondContact N-O 3.15Å; S117-L119 PolarHBondContact O-N 3.2Å; S117-L119 WeakPolarHBondContact OG-CB 3.27Å; S117-L119 PolarHBondContact OG-N 2.96Å; L119-R131 HydrophobicContact CD2-CB 4.27Å; L119-F133 HydrophobicContact CD2-CD1 3.81Å; L119-F133 HydrophobicContact CD2-CE1 3.41Å; L119-F133 VanDerWaalsContact CD2-CE1 3.41Å; L119-F133 HydrophobicContact CD2-CZ 3.88Å; L119-F133 HydrophobicContact CG-CD1 4.25Å; L119-F133 HydrophobicContact CG-CE1 3.78Å
120A98.5Very high98.2Very high0 Ų034.7 Ų34.70%019%0.192CC..EExtended strand (participates in β ladder)trans-112139.6178.700000110.5M87 F96 T112 G118 R131 K132 T134M87-A120 HydrophobicContact CE-CB 3.08Å; F96-A120 HydrophobicContact CZ-CB 4.09Å; T112-A120 VanDerWaalsContact O-CA 3.32Å; T112-A120 WeakPolarHBondContact O-CA 3.39Å; G118-A120 PolarHBondContact O-N 3.48Å; A120-R131 WeakPolarHBondContact O-CA 3.39Å; A120-K132 WeakPolarHBondContact CB-O 3.4Å; A120-K132 PolarHBondContact N-O 3.26Å; A120-K132 PolarHBondContact O-N 3.02Å; A120-T134 HydrophobicContact CB-CG2 3.5Å; A120-T134 VanDerWaalsContact CB-CG2 3.5Å
121Q98.6Very high98.1Very high13 Ų1340.6 Ų40.66%0.06121%0.214CC..EExtended strand (participates in β ladder)trans-151.6148174.4-168172.27.400110.1A111 T112 W123 S129 R131A111-Q121 WeakPolarHBondContact CA-O 3.49Å; T112-Q121 PolarHBondContact N-O 2.93Å; T112-Q121 PolarHBondContact O-N 3.06Å; Q121-W123 VanDerWaalsContact C-CZ3 3.46Å; Q121-W123 HydrophobicContact CB-CE3 4.45Å; Q121-W123 HydrophobicContact CB-CH2 3.48Å; Q121-W123 VanDerWaalsContact CB-CH2 3.48Å; Q121-W123 HydrophobicContact CB-CZ2 4.37Å; Q121-W123 HydrophobicContact CB-CZ3 3.52Å; Q121-W123 HydrophobicContact CG-CE3 4.16Å; Q121-W123 HydrophobicContact CG-CH2 3.35Å; Q121-W123 HydrophobicContact CG-CZ2 3.76Å; Q121-W123 HydrophobicContact CG-CZ3 3.57Å; Q121-W123 VanDerWaalsContact O-CZ3 3.29Å; Q121-W123 WeakPolarHBondContact O-CZ3 3.47Å; Q121-W123 VanDerWaalsContact OE1-CH2 3.24Å; Q121-S129 PolarHBondContact NE2-O 2.81Å; Q121-R131 HydrophobicContact CB-CG 4.15Å; Q121-R131 HydrophobicContact CG-CG 4.11Å
122L98.3Very high98.1Very high1 Ų143.3 Ų43.31%0.00523%0.226CC..EExtended strand (participates in β ladder)trans-128.7149-178.4-165.6157.1000109.9F85 F96 L99 V109 C110 A111 V124 S129F85-L122 HydrophobicContact CB-CD1 3.61Å; F85-L122 HydrophobicContact CG-CD1 4.21Å; F85-L122 HydrophobicContact CG-CD2 4.49Å; F96-L122 HydrophobicContact CD1-CB 4.2Å; F96-L122 HydrophobicContact CD2-CB 4.22Å; F96-L122 HydrophobicContact CD2-CD1 4.14Å; F96-L122 HydrophobicContact CE1-CB 4.43Å; F96-L122 HydrophobicContact CE2-CB 4.47Å; F96-L122 HydrophobicContact CG-CB 4.07Å; F96-L122 HydrophobicContact CG-CD1 4.5Å; L99-L122 HydrophobicContact CD1-CB 4.48Å; L99-L122 HydrophobicContact CD1-CD2 3.49Å; L99-L122 VanDerWaalsContact CD1-CD2 3.49Å; L99-L122 HydrophobicContact CD1-CG 4.45Å; V109-L122 HydrophobicContact CG2-CD1 4.3Å; V109-L122 HydrophobicContact CG2-CD2 3.72Å; V109-L122 HydrophobicContact CG2-CG 4.05Å; C110-L122 CarbonylContact O-C 3.53Å; C110-L122 VanDerWaalsContact O-CA 3.31Å; C110-L122 WeakPolarHBondContact O-CA 3.4Å; A111-L122 HydrophobicContact CB-CG 4.44Å; L122-V124 HydrophobicContact CD2-CG2 3.64Å; L122-S129 PolarHBondContact N-OG 3.34Å; L122-S129 VanDerWaalsContact N-OG 3.09Å; L122-S129 WeakPolarHBondContact O-CB 3.49Å; L122-S129 PolarHBondContact O-N 2.87Å; L122-S129 PolarHBondContact O-OG 3.14Å
123W98.6Very high98.1Very high10 Ų1050.2 Ų50.24%0.03826%0.256CS..EExtended strand (participates in β ladder)trans-129.8132.7175.9-67.4-112.8000109.5V109 C110 T112 Q121 K127 P128 I184V109-W123 CarbonylContact C-O 3.5Å; V109-W123 VanDerWaalsContact CA-O 3.31Å; V109-W123 WeakPolarHBondContact CA-O 3.43Å; C110-W123 HydrophobicContact CB-CB 4.3Å; C110-W123 PolarHBondContact N-O 3.11Å; C110-W123 PolarHBondContact O-N 3.38Å; T112-W123 HydrophobicContact CG2-CH2 3.99Å; T112-W123 HydrophobicContact CG2-CZ3 3.62Å; T112-W123 WeakPolarHBondContact OG1-CZ3 3.48Å; Q121-W123 VanDerWaalsContact C-CZ3 3.46Å; Q121-W123 HydrophobicContact CB-CE3 4.45Å; Q121-W123 HydrophobicContact CB-CH2 3.48Å; Q121-W123 VanDerWaalsContact CB-CH2 3.48Å; Q121-W123 HydrophobicContact CB-CZ2 4.37Å; Q121-W123 HydrophobicContact CB-CZ3 3.52Å; Q121-W123 HydrophobicContact CG-CE3 4.16Å; Q121-W123 HydrophobicContact CG-CH2 3.35Å; Q121-W123 HydrophobicContact CG-CZ2 3.76Å; Q121-W123 HydrophobicContact CG-CZ3 3.57Å; Q121-W123 VanDerWaalsContact O-CZ3 3.29Å; Q121-W123 WeakPolarHBondContact O-CZ3 3.47Å; Q121-W123 VanDerWaalsContact OE1-CH2 3.24Å; W123-K127 WeakPolarHBondContact CA-O 3.37Å; W123-P128 VanDerWaalsContact CD1-CA 3.5Å; W123-P128 HydrophobicContact CG-CB 4.44Å; W123-I184 HydrophobicContact CB-CG2 4.01Å; W123-I184 HydrophobicContact CD2-CD1 3.68Å; W123-I184 HydrophobicContact CD2-CG2 4.18Å; W123-I184 HydrophobicContact CE3-CD1 3.66Å; W123-I184 HydrophobicContact CG-CD1 4.4Å; W123-I184 HydrophobicContact CG-CG2 3.78Å; W123-I184 HydrophobicContact CH2-CD1 3.71Å; W123-I184 HydrophobicContact CZ2-CD1 3.71Å; W123-I184 HydrophobicContact CZ3-CD1 3.69Å
124V98.5Very high98Very high3 Ų350.7 Ų50.72%0.01826%0.259CS..EExtended strand (participates in β ladder)trans-116.5123.5170.2178.40000108.1F85 L99 D100 S108 L122 G126 K127F85-V124 HydrophobicContact CD2-CG2 4.12Å; F85-V124 HydrophobicContact CE2-CG2 3.59Å; F85-V124 HydrophobicContact CZ-CG2 3.8Å; L99-V124 HydrophobicContact CB-CB 4.39Å; L99-V124 HydrophobicContact CB-CG2 3.95Å; L99-V124 HydrophobicContact CD1-CG2 4.04Å; L99-V124 HydrophobicContact CD2-CG2 4.44Å; L99-V124 HydrophobicContact CG-CG2 4.38Å; D100-V124 WeakPolarHBondContact O-CG1 3.37Å; S108-V124 CarbonylContact O-C 3.55Å; S108-V124 WeakPolarHBondContact O-CA 3.48Å; L122-V124 HydrophobicContact CD2-CG2 3.64Å; V124-G126 PolarHBondContact O-N 2.65Å; V124-K127 PolarHBondContact N-O 3.3Å; V124-K127 VanDerWaalsContact N-O 3.08Å; V124-K127 WeakPolarHBondContact O-CB 3.24Å; V124-K127 PolarHBondContact O-N 3.33Å
125D98Very high97.9Very high49 Ų4948.7 Ų48.726%0.26225%0.248SC..THydrogen-bonded Turntrans50.742.1-174.1-63-29.3000112.5Q107 S108 K127 T188Q107-D125 VanDerWaalsContact CA-OD1 3.25Å; Q107-D125 WeakPolarHBondContact CA-OD1 3.45Å; Q107-D125 PolarHBondContact NE2-OD2 3.2Å; S108-D125 PolarHBondContact N-OD1 3.15Å; S108-D125 PolarHBondContact O-N 2.97Å; S108-D125 WeakPolarHBondContact OG-CA 3.43Å; S108-D125 PolarHBondContact OG-OD1 2.88Å; D125-K127 PolarHBondContact O-N 3.16Å; D125-K127 VanDerWaalsContact O-N 3.15Å; D125-T188 VanDerWaalsContact C-CG2 3.45Å
126G97.2Very high97.8Very high24 Ų2455.4 Ų55.425%0.24728%0.277CS..THydrogen-bonded Turntrans71.2-0.3-179.100000115.1V124 T188V124-G126 PolarHBondContact O-N 2.65Å; G126-T188 VanDerWaalsContact CA-OG1 3.27Å; G126-T188 WeakPolarHBondContact CA-OG1 3.41Å; G126-T188 PolarHBondContact N-OG1 3.09Å
127K97.6Very high97.7Very high122 Ų12254 Ų5453%0.5327%0.272SS..EExtended strand (participates in β ladder)trans-86.1121.9176.1-61.7178.5-177.3173.70110.3D100 W123 V124 D125D100-K127 IonicContact OD2-NZ 3.88Å; W123-K127 WeakPolarHBondContact CA-O 3.37Å; V124-K127 PolarHBondContact N-O 3.3Å; V124-K127 VanDerWaalsContact N-O 3.08Å; V124-K127 WeakPolarHBondContact O-CB 3.24Å; V124-K127 PolarHBondContact O-N 3.33Å; D125-K127 PolarHBondContact O-N 3.16Å; D125-K127 VanDerWaalsContact O-N 3.15Å
128P97.9Very high97.6Very high82 Ų8254.5 Ų54.553%0.53228%0.275SS..EExtended strand (participates in β ladder)trans-75.3145.3-176.328.5-33.4000112.9W123W123-P128 VanDerWaalsContact CD1-CA 3.5Å; W123-P128 HydrophobicContact CG-CB 4.44Å
129S98.3Very high97.7Very high13 Ų1356.7 Ų56.79%0.09129%0.286CS..PPolyproline II helixtrans-76.5169.315776.80000111F96 Q121 L122F96-S129 WeakPolarHBondContact CD1-OG 3.04Å; F96-S129 WeakPolarHBondContact CE1-OG 3.28Å; Q121-S129 PolarHBondContact NE2-O 2.81Å; L122-S129 PolarHBondContact N-OG 3.34Å; L122-S129 VanDerWaalsContact N-OG 3.09Å; L122-S129 WeakPolarHBondContact O-CB 3.49Å; L122-S129 PolarHBondContact O-N 2.87Å; L122-S129 PolarHBondContact O-OG 3.14Å
130R97.4Very high97.7Very high185 Ų18554.4 Ų54.470%0.69828%0.275SS*.PPolyproline II helixtrans-63.2155.7158.264.5166.3-74.2129.4-4.8110.6K132R130-K132 HydrophobicContact CG-CG 4.42Å
131R98Very high97.6Very high126 Ų12659.1 Ų59.148%0.47530%0.3SS..PPolyproline II helixtrans-75.1145.3171-59.4-176-177.7118.62.6110.5L119 A120 Q121L119-R131 HydrophobicContact CD2-CB 4.27Å; A120-R131 WeakPolarHBondContact O-CA 3.39Å; Q121-R131 HydrophobicContact CB-CG 4.15Å; Q121-R131 HydrophobicContact CG-CG 4.11Å
132K98.4Very high97.5Very high56 Ų5659.1 Ų59.124%0.24330%0.303CS..EExtended strand (participates in β ladder)trans-135.5163.3175.1-62.9-167.5177.5-162.50109A94 N95 F96 A120 R130A94-K132 HydrophobicContact CB-CB 4.04Å; A94-K132 HydrophobicContact CB-CD 4.43Å; N95-K132 WeakPolarHBondContact O-CD 3.24Å; N95-K132 WeakPolarHBondContact O-CE 3.47Å; N95-K132 PolarHBondContact O-NZ 3.38Å; F96-K132 HydrophobicContact CD1-CD 4.36Å; F96-K132 HydrophobicContact CE1-CB 4.21Å; F96-K132 HydrophobicContact CE1-CD 4.22Å; F96-K132 HydrophobicContact CE1-CG 4.06Å; F96-K132 HydrophobicContact CZ-CB 4.32Å; A120-K132 WeakPolarHBondContact CB-O 3.4Å; A120-K132 PolarHBondContact N-O 3.26Å; A120-K132 PolarHBondContact O-N 3.02Å; R130-K132 HydrophobicContact CG-CG 4.42Å
133F98.1Very high97.4Very high146 Ų14662.1 Ų62.164%0.6432%0.322SS*.EExtended strand (participates in β ladder)trans-93.7149.4171.8-70.3-66.8000110.3S117 G118 L119S117-F133 WeakPolarHBondContact O-CD1 3.36Å; S117-F133 WeakPolarHBondContact O-CE1 3.36Å; G118-F133 WeakPolarHBondContact O-CA 3.42Å; L119-F133 HydrophobicContact CD2-CD1 3.81Å; L119-F133 HydrophobicContact CD2-CE1 3.41Å; L119-F133 VanDerWaalsContact CD2-CE1 3.41Å; L119-F133 HydrophobicContact CD2-CZ 3.88Å; L119-F133 HydrophobicContact CG-CD1 4.25Å; L119-F133 HydrophobicContact CG-CE1 3.78Å
134T96.6Very high97.4Very high9 Ų962 Ų626%0.05532%0.323CS..  trans-133-151.7167.465.90000107.7M87 A94 W113 G118 A120 F136M87-T134 HydrophobicContact CE-CG2 4.41Å; A94-T134 HydrophobicContact CB-CG2 3.58Å; W113-T134 PolarHBondContact NE1-OG1 3.19Å; G118-T134 PolarHBondContact O-N 3.12Å; A120-T134 HydrophobicContact CB-CG2 3.5Å; A120-T134 VanDerWaalsContact CB-CG2 3.5Å; T134-F136 PolarHBondContact O-N 3.33Å
135S96.4Very high97.4Very high0 Ų062.5 Ų62.50%033%0.325CS..SBendtrans-49.5137.6169-175.70000112.5V89 R90 M92 W113 G118V89-S135 VanDerWaalsContact O-CB 3.28Å; V89-S135 WeakPolarHBondContact O-CB 3.46Å; R90-S135 PolarHBondContact NH1-OG 3.33Å; M92-S135 VanDerWaalsContact CE-CB 3.45Å; M92-S135 WeakPolarHBondContact CE-OG 3.31Å; W113-S135 PolarHBondContact NE1-O 3.39Å; G118-S135 WeakPolarHBondContact CA-O 3.21Å
136F96.2Very high97.4Very high145 Ų14560.1 Ų60.164%0.63631%0.312SS*.  trans-136.5167.1176.871.8-84.4000110.8A115 T134 S138A115-F136 CarbonylContact O-C 3.53Å; A115-F136 WeakPolarHBondContact O-CA 3.42Å; T134-F136 PolarHBondContact O-N 3.33Å; F136-S138 PolarHBondContact O-N 2.91Å
137G94.9Very high97.5Very high59 Ų5959 Ų5961%0.60830%0.301SS*.SBendtrans72.7-5.4171.400000115.6A115A115-G137 PolarHBondContact O-N 2.9Å
138S97.1Very high97.6Very high54 Ų5453.3 Ų53.338%0.37828%0.276SS..SBendtrans-149.5146.8167.920000112.7R90 F136R90-S138 PolarHBondContact NH1-O 3.27Å; R90-S138 VanDerWaalsContact NH1-O 3.12Å; R90-S138 PolarHBondContact NH1-OG 2.71Å; F136-S138 PolarHBondContact O-N 2.91Å
139N97.9Very high97.6Very high46 Ų4649.4 Ų49.425%0.24625%0.251CS..  trans-73.5162.9-173.8-57.2-5.1000111.7N42 L43 Q44 N141N42-N139 WeakPolarHBondContact OD1-CB 3.27Å; N42-N139 PolarHBondContact OD1-ND2 2.62Å; L43-N139 WeakPolarHBondContact O-CA 3.4Å; L43-N139 VanDerWaalsContact O-CB 3.31Å; L43-N139 WeakPolarHBondContact O-CB 3.04Å; Q44-N139 WeakPolarHBondContact CG-ND2 3.25Å; N139-N141 PolarHBondContact O-N 2.79Å
140I98.2Very high97.6Very high0 Ų048.9 Ų48.90%025%0.247CC..EExtended strand (participates in β ladder)trans-76.3106.4159.5-62.8165.3000105.9N42 L43 V46 L65 L67 A73 F74 V89 R90 W113N42-I140 WeakPolarHBondContact CA-O 3.48Å; L43-I140 HydrophobicContact CB-CB 4.25Å; L43-I140 HydrophobicContact CD1-CG2 4.46Å; L43-I140 PolarHBondContact N-O 3.22Å; L43-I140 PolarHBondContact O-N 2.86Å; L43-I140 VanDerWaalsContact O-N 3.12Å; V46-I140 HydrophobicContact CG2-CD1 4.06Å; L65-I140 HydrophobicContact CD2-CG2 4.06Å; L67-I140 HydrophobicContact CD1-CG2 3.7Å; L67-I140 HydrophobicContact CD2-CG2 4.39Å; L67-I140 HydrophobicContact CG-CG2 4.17Å; A73-I140 HydrophobicContact CB-CG2 4.2Å; A73-I140 WeakPolarHBondContact O-CD1 3.39Å; F74-I140 HydrophobicContact CB-CD1 3.96Å; F74-I140 HydrophobicContact CD2-CD1 4.3Å; V89-I140 HydrophobicContact CG1-CD1 4.07Å; V89-I140 HydrophobicContact CG1-CG1 4.22Å; R90-I140 HydrophobicContact CG-CG1 4.25Å; W113-I140 HydrophobicContact CE3-CD1 4.16Å; W113-I140 HydrophobicContact CH2-CD1 4.4Å; W113-I140 HydrophobicContact CH2-CG1 4.05Å; W113-I140 HydrophobicContact CZ3-CD1 3.78Å; W113-I140 HydrophobicContact CZ3-CG1 3.86Å
141N97.4Very high97.7Very high99 Ų9940.3 Ų40.353%0.52922%0.215SC..EExtended strand (participates in β ladder)trans-131.3120.2-172.9-174.722.7000111.4Q41 N139Q41-N141 CarbonylContact O-C 3.47Å; Q41-N141 VanDerWaalsContact O-CA 3.28Å; Q41-N141 WeakPolarHBondContact O-CA 3.34Å; Q41-N141 PolarHBondContact O-OD1 2.85Å; Q41-N141 VanDerWaalsContact O-OD1 3.11Å; N139-N141 PolarHBondContact O-N 2.79Å
142G96Very high97.8Very high13 Ų1334.3 Ų34.313%0.13419%0.192CC..SBendtrans149.4-177.8178.100000112.8Q41 I144Q41-G142 PolarHBondContact O-N 2.86Å; Q41-G142 VanDerWaalsContact OE1-C 3.29Å; Q41-G142 PolarHBondContact OE1-O 3.4Å; G142-I144 PolarHBondContact O-N 3.34Å
143P96.9Very high97.8Very high63 Ų6335.6 Ų35.641%0.40920%0.202SC..  trans-66.9122.7173.428.5-32.2000109.3L67 P68 H155L67-P143 VanDerWaalsContact CD2-O 3.25Å; L67-P143 WeakPolarHBondContact CD2-O 3.23Å; P68-P143 HydrophobicContact CG-CG 3.6Å; P143-H155 PolarHBondContact O-NE2 3.35Å
144I98.4Very high97.8Very high8 Ų831.1 Ų31.14%0.04119%0.189CC..  trans-97.3129.3-174.9-71.5171.1000110.4T38 L43 L65 L67 G142 I146T38-I144 HydrophobicContact CG2-CB 4.1Å; T38-I144 HydrophobicContact CG2-CD1 4.21Å; T38-I144 HydrophobicContact CG2-CG2 3.96Å; L43-I144 HydrophobicContact CD1-CD1 3.72Å; L43-I144 HydrophobicContact CG-CD1 4.3Å; L65-I144 HydrophobicContact CD1-CD1 4.47Å; L65-I144 HydrophobicContact CD1-CG2 3.88Å; L65-I144 HydrophobicContact CD2-CG1 4.16Å; L65-I144 HydrophobicContact CD2-CG2 3.99Å; L65-I144 HydrophobicContact CG-CG2 3.66Å; L67-I144 HydrophobicContact CD2-CG1 3.59Å; G142-I144 PolarHBondContact O-N 3.34Å; I144-I146 HydrophobicContact CG2-CD1 3.88Å; I144-I146 HydrophobicContact CG2-CG1 3.73Å
145I98.5Very high97.8Very high13 Ų1333.9 Ų33.97%0.06720%0.201CC..EExtended strand (participates in β ladder)trans-117.5132.3161.1-64164.5000108.8R35 L65 A66 Q152 H155R35-I145 HydrophobicContact CG-CG2 4.23Å; L65-I145 WeakPolarHBondContact CA-O 3.41Å; A66-I145 PolarHBondContact N-O 2.83Å; A66-I145 PolarHBondContact O-N 2.83Å; A66-I145 VanDerWaalsContact O-N 3.14Å; I145-Q152 PolarHBondContact O-NE2 3.32Å; I145-H155 WeakPolarHBondContact CD1-CE1 3.49Å; I145-H155 VanDerWaalsContact CD1-NE2 3.34Å; I145-H155 WeakPolarHBondContact CD1-NE2 3.39Å; I145-H155 WeakPolarHBondContact CG1-NE2 3.43Å
146I98.8Very high97.9Very high0 Ų034.7 Ų34.70%021%0.209CC..EExtended strand (participates in β ladder)trans-114.8136.3176.3-63.6156000108.6R35 L36 F63 S64 L65 I144 M174 L199R35-I146 WeakPolarHBondContact CA-O 3.45Å; L36-I146 HydrophobicContact CB-CB 3.98Å; L36-I146 HydrophobicContact CB-CG2 4.19Å; L36-I146 HydrophobicContact CD1-CG2 3.95Å; L36-I146 HydrophobicContact CG-CG2 4.48Å; L36-I146 PolarHBondContact N-O 3.37Å; L36-I146 PolarHBondContact O-N 3.1Å; F63-I146 HydrophobicContact CD2-CG2 4.15Å; F63-I146 HydrophobicContact CE1-CG2 4.43Å; F63-I146 HydrophobicContact CE2-CG2 3.47Å; F63-I146 VanDerWaalsContact CE2-CG2 3.47Å; F63-I146 HydrophobicContact CZ-CD1 4.12Å; F63-I146 HydrophobicContact CZ-CG1 4.09Å; F63-I146 HydrophobicContact CZ-CG2 3.64Å; S64-I146 CarbonylContact O-C 3.33Å; S64-I146 VanDerWaalsContact O-CA 3.25Å; S64-I146 WeakPolarHBondContact O-CA 3.27Å; L65-I146 HydrophobicContact CB-CG1 3.93Å; L65-I146 HydrophobicContact CD1-CD1 4.1Å; L65-I146 HydrophobicContact CD1-CG1 3.9Å; L65-I146 HydrophobicContact CG-CD1 4.44Å; L65-I146 HydrophobicContact CG-CG1 3.71Å; I144-I146 HydrophobicContact CG2-CD1 3.88Å; I144-I146 HydrophobicContact CG2-CG1 3.73Å; I146-M174 HydrophobicContact CD1-SD 4.31Å; I146-L199 HydrophobicContact CD1-CD1 3.79Å; I146-L199 HydrophobicContact CD1-CD2 4.42Å; I146-L199 HydrophobicContact CD1-CG 4.42Å
147A98.9Very high98Very high1 Ų128.4 Ų28.41%0.00819%0.186CC..EExtended strand (participates in β ladder)trans-122.1130.5174.400000110.4V34 S64 Q152 F159V34-A147 WeakPolarHBondContact O-CA 3.46Å; S64-A147 PolarHBondContact N-O 3.41Å; S64-A147 VanDerWaalsContact N-O 3.1Å; S64-A147 PolarHBondContact O-N 2.85Å; A147-Q152 HydrophobicContact CB-CG 4.1Å; A147-F159 HydrophobicContact CB-CE1 4.35Å
148L98.9Very high98.2Very high2 Ų227.6 Ų27.61%0.0118%0.177CC..EExtended strand (participates in β ladder)trans-103.7141.3162.7-49.9177.7000108.9F23 F25 H33 V34 L36 F63 Q150 M169 L172F23-L148 HydrophobicContact CD2-CD1 4.14Å; F23-L148 HydrophobicContact CE2-CD1 4.27Å; F25-L148 HydrophobicContact CZ-CB 4.03Å; H33-L148 VanDerWaalsContact CA-O 3.29Å; H33-L148 WeakPolarHBondContact CA-O 3.47Å; H33-L148 VanDerWaalsContact CB-O 3.3Å; H33-L148 WeakPolarHBondContact CB-O 3.34Å; V34-L148 HydrophobicContact CB-CB 4.16Å; V34-L148 HydrophobicContact CB-CD1 4.4Å; V34-L148 PolarHBondContact N-O 2.87Å; V34-L148 PolarHBondContact O-N 2.97Å; L36-L148 HydrophobicContact CD1-CD1 4.11Å; L36-L148 HydrophobicContact CD1-CG 4.12Å; F63-L148 HydrophobicContact CD2-CD2 3.78Å; F63-L148 HydrophobicContact CE2-CD2 4.47Å; L148-Q150 VanDerWaalsContact C-N 3.35Å; L148-M169 HydrophobicContact CB-SD 4.27Å; L148-L172 HydrophobicContact CD1-CD2 3.73Å; L148-L172 HydrophobicContact CD2-CD2 3.88Å; L148-L172 HydrophobicContact CG-CD2 4.27Å
149G98.7Very high98.3Very high0 Ų026.5 Ų26.50%017%0.166CC..SBendtrans94.4-17.2-176.800000114.1S164 F165G149-S164 CarbonylContact O-C 3.53Å; G149-S164 VanDerWaalsContact O-CA 3.28Å; G149-S164 WeakPolarHBondContact O-CA 3.28Å; G149-S164 WeakPolarHBondContact O-CB 3.31Å; G149-F165 PolarHBondContact O-N 2.97Å
150Q98.8Very high98.3Very high1 Ų127.6 Ų27.61%0.00517%0.171CC..SBendtrans-139.6158-175.7-58.9-65.6-1600112.3T29 A32 H33 S61 S64 L148 F159T29-Q150 PolarHBondContact O-NE2 2.92Å; T29-Q150 PolarHBondContact O-OE1 2.95Å; A32-Q150 PolarHBondContact O-NE2 2.81Å; H33-Q150 HydrophobicContact CB-CB 4.39Å; H33-Q150 HydrophobicContact CB-CG 3.66Å; S61-Q150 WeakPolarHBondContact CB-O 3.45Å; S61-Q150 PolarHBondContact OG-O 2.84Å; S64-Q150 WeakPolarHBondContact CB-O 3.33Å; L148-Q150 VanDerWaalsContact C-N 3.35Å; Q150-F159 HydrophobicContact CB-CB 4.26Å; Q150-F159 HydrophobicContact CB-CD1 3.41Å; Q150-F159 VanDerWaalsContact CB-CD1 3.41Å; Q150-F159 HydrophobicContact CB-CD2 4.43Å; Q150-F159 HydrophobicContact CB-CE1 3.68Å; Q150-F159 HydrophobicContact CB-CG 3.8Å; Q150-F159 HydrophobicContact CB-CZ 4.33Å; Q150-F159 HydrophobicContact CG-CB 4.27Å; Q150-F159 HydrophobicContact CG-CD1 4.02Å; Q150-F159 HydrophobicContact CG-CD2 4.15Å; Q150-F159 HydrophobicContact CG-CE1 4.31Å; Q150-F159 HydrophobicContact CG-CE2 4.48Å; Q150-F159 HydrophobicContact CG-CG 3.9Å
151E98.8Very high98.3Very high5 Ų528.7 Ų28.72%0.02318%0.181CC..  trans-102.7132.9169.2-152.9-66.899.100107.8N72 L75 F77 F159 Q163N72-E151 PolarHBondContact OD1-OE1 3.39Å; L75-E151 HydrophobicContact CD1-CG 3.88Å; L75-E151 HydrophobicContact CD2-CG 3.82Å; F77-E151 HydrophobicContact CD2-CG 4Å; F77-E151 HydrophobicContact CE2-CB 4.45Å; F77-E151 HydrophobicContact CE2-CG 3.94Å; E151-F159 VanDerWaalsContact O-CD1 3.3Å; E151-F159 WeakPolarHBondContact O-CD1 3.4Å; E151-Q163 HydrophobicContact CB-CB 3.86Å
152Q98.8Very high98.4Very high0 Ų030.9 Ų30.90%019%0.185CC..  trans-98.9114.1-172.3-76.8173.6109.800109.8S64 A66 D71 I145 A147 S154 G157 F159S64-Q152 PolarHBondContact O-NE2 2.92Å; S64-Q152 VanDerWaalsContact O-NE2 3.12Å; S64-Q152 WeakPolarHBondContact OG-CB 3.5Å; S64-Q152 PolarHBondContact OG-N 3.22Å; S64-Q152 PolarHBondContact OG-NE2 2.95Å; A66-Q152 HydrophobicContact CB-CB 4.05Å; A66-Q152 HydrophobicContact CB-CG 4.39Å; D71-Q152 WeakPolarHBondContact CB-O 3.05Å; I145-Q152 PolarHBondContact O-NE2 3.32Å; A147-Q152 HydrophobicContact CB-CG 4.1Å; Q152-S154 VanDerWaalsContact C-N 3.31Å; Q152-G157 WeakPolarHBondContact CA-O 3.11Å; Q152-F159 HydrophobicContact CG-CD1 4.38Å; Q152-F159 HydrophobicContact CG-CE1 3.67Å
153D98.5Very high98.5Very high83 Ų8332.3 Ų32.344%0.44419%0.189SC..SBendtrans-903.9167-69.7-41.6000112.7G157 G158D153-G157 PolarHBondContact N-O 2.9Å; D153-G158 WeakPolarHBondContact CB-O 3.42Å
154S98.3Very high98.6Very high53 Ų5329.3 Ų29.337%0.37117%0.169SC..BIsolated β-bridgetrans-157.3162.8171.761.90000110.1Q152 G156 G157 G158Q152-S154 VanDerWaalsContact C-N 3.31Å; S154-G156 PolarHBondContact O-N 2.84Å; S154-G157 PolarHBondContact N-O 2.79Å; S154-G157 VanDerWaalsContact N-O 3.15Å; S154-G157 PolarHBondContact O-N 2.89Å; S154-G157 VanDerWaalsContact O-O 3.12Å; S154-G157 PolarHBondContact OG-O 2.93Å; S154-G158 PolarHBondContact OG-N 3.48Å
155H98.3Very high98.6Very high66 Ų6629 Ų2931%0.30617%0.168SC..THydrogen-bonded Turntrans-61.497.1-178.3-174.9-125.5000112.2A66 P143 I145A66-H155 PolarHBondContact O-CD2 2.05Å; P143-H155 PolarHBondContact O-NE2 3.35Å; I145-H155 WeakPolarHBondContact CD1-CE1 3.49Å; I145-H155 VanDerWaalsContact CD1-NE2 3.34Å; I145-H155 WeakPolarHBondContact CD1-NE2 3.39Å; I145-H155 WeakPolarHBondContact CG1-NE2 3.43Å
156G97.8Very high98.6Very high17 Ų1729.5 Ų29.518%0.17517%0.171CC..THydrogen-bonded Turntrans8614.2-177.600000116.4S154S154-G156 PolarHBondContact O-N 2.84Å
157G98.3Very high98.6Very high14 Ų1430.1 Ų30.114%0.14418%0.177CC..BIsolated β-bridgetrans-169.8-154.2-17700000113.8Q152 D153 S154 F159Q152-G157 WeakPolarHBondContact CA-O 3.11Å; D153-G157 PolarHBondContact N-O 2.9Å; S154-G157 PolarHBondContact N-O 2.79Å; S154-G157 VanDerWaalsContact N-O 3.15Å; S154-G157 PolarHBondContact O-N 2.89Å; S154-G157 VanDerWaalsContact O-O 3.12Å; S154-G157 PolarHBondContact OG-O 2.93Å; G157-F159 VanDerWaalsContact C-N 3.33Å
158G98.4Very high98.6Very high42 Ų4231.1 Ų31.143%0.43318%0.183SC..  trans75.819.5-178.900000113.9D153 S154D153-G158 WeakPolarHBondContact CB-O 3.42Å; S154-G158 PolarHBondContact OG-N 3.48Å
159F98.8Very high98.6Very high31 Ų3131.2 Ų31.214%0.13618%0.183CC..  trans-63.9136.5-171.1-48.1-48.4000113.7N30 H33 A147 Q150 E151 Q152 G157N30-F159 HydrophobicContact CB-CB 4.16Å; N30-F159 WeakPolarHBondContact CB-O 3.43Å; N30-F159 WeakPolarHBondContact O-CB 3.45Å; N30-F159 WeakPolarHBondContact O-CD2 3.27Å; H33-F159 AromaticContact CE1-CE2 3.55Å; H33-F159 AromaticContact CE1-CZ 3.91Å; H33-F159 AromaticContact ND1-CE2 3.68Å; H33-F159 AromaticContact NE2-CE2 3.99Å; H33-F159 AromaticContact NE2-CZ 3.87Å; A147-F159 HydrophobicContact CB-CE1 4.35Å; Q150-F159 HydrophobicContact CB-CB 4.26Å; Q150-F159 HydrophobicContact CB-CD1 3.41Å; Q150-F159 VanDerWaalsContact CB-CD1 3.41Å; Q150-F159 HydrophobicContact CB-CD2 4.43Å; Q150-F159 HydrophobicContact CB-CE1 3.68Å; Q150-F159 HydrophobicContact CB-CG 3.8Å; Q150-F159 HydrophobicContact CB-CZ 4.33Å; Q150-F159 HydrophobicContact CG-CB 4.27Å; Q150-F159 HydrophobicContact CG-CD1 4.02Å; Q150-F159 HydrophobicContact CG-CD2 4.15Å; Q150-F159 HydrophobicContact CG-CE1 4.31Å; Q150-F159 HydrophobicContact CG-CE2 4.48Å; Q150-F159 HydrophobicContact CG-CG 3.9Å; E151-F159 VanDerWaalsContact O-CD1 3.3Å; E151-F159 WeakPolarHBondContact O-CD1 3.4Å; Q152-F159 HydrophobicContact CG-CD1 4.38Å; Q152-F159 HydrophobicContact CG-CE1 3.67Å; G157-F159 VanDerWaalsContact C-N 3.33Å
160D98.7Very high98.5Very high68 Ų6831.3 Ų31.336%0.36418%0.183SC..  trans-103.3126.6164.5-175.6-8.1000110.6K162 Q163 S164D160-K162 PolarHBondContact O-N 2.65Å; D160-K162 VanDerWaalsContact O-N 3.15Å; D160-K162 WeakPolarHBondContact OD1-CB 3.25Å; D160-K162 PolarHBondContact OD1-N 3.38Å; D160-Q163 HydrophobicContact CB-CG 4.33Å; D160-Q163 PolarHBondContact O-N 2.78Å; D160-S164 PolarHBondContact O-N 3.27Å
161A98.5Very high98.5Very high24 Ų2431.9 Ų31.920%0.19819%0.186CC..G310 helixtrans-56.8-32.8177.700000112.3E28 N30 Q163 S164E28-A161 HydrophobicContact CG-CB 4.11Å; E28-A161 WeakPolarHBondContact CG-O 3.43Å; N30-A161 HydrophobicContact CB-CB 4.04Å; A161-Q163 PolarHBondContact O-N 3.08Å; A161-S164 VanDerWaalsContact O-CB 3.31Å; A161-S164 WeakPolarHBondContact O-CB 3.29Å; A161-S164 PolarHBondContact O-N 3.13Å; A161-S164 VanDerWaalsContact O-N 3.09Å; A161-S164 PolarHBondContact O-OG 3.01Å
162K98.4Very high98.5Very high144 Ų14431.8 Ų31.863%0.62619%0.186SC*.G310 helixtrans-68.2-15.7179-67.5176.9179174.60113.5R58 D160R58-K162 PolarHBondContact NH1-O 3.38Å; D160-K162 PolarHBondContact O-N 2.65Å; D160-K162 VanDerWaalsContact O-N 3.15Å; D160-K162 WeakPolarHBondContact OD1-CB 3.25Å; D160-K162 PolarHBondContact OD1-N 3.38Å
163Q98.6Very high98.5Very high43 Ų4331.8 Ų31.820%0.20119%0.186CC..G310 helixtrans-106.3-0.7176.4-63.4175.1-45.400112.7H60 S61 F77 E151 D160 A161H60-Q163 CarbonylContact C-O 3.57Å; H60-Q163 VanDerWaalsContact CA-O 3.27Å; H60-Q163 WeakPolarHBondContact CA-O 3.37Å; S61-Q163 PolarHBondContact N-O 3.32Å; F77-Q163 HydrophobicContact CE2-CB 4.05Å; F77-Q163 HydrophobicContact CE2-CG 4.11Å; F77-Q163 HydrophobicContact CZ-CB 4.45Å; F77-Q163 HydrophobicContact CZ-CG 4.09Å; E151-Q163 HydrophobicContact CB-CB 3.86Å; D160-Q163 HydrophobicContact CB-CG 4.33Å; D160-Q163 PolarHBondContact O-N 2.78Å; A161-Q163 PolarHBondContact O-N 3.08Å
164S98.8Very high98.5Very high1 Ų127.8 Ų27.81%0.00717%0.165CC..  trans-67.8149.4179.268.50000112.3T29 R58 H60 G149 D160 A161T29-S164 WeakPolarHBondContact O-CB 3.3Å; T29-S164 PolarHBondContact O-OG 3.36Å; R58-S164 PolarHBondContact NH1-O 3.01Å; R58-S164 PolarHBondContact NH2-O 2.81Å; R58-S164 PolarHBondContact NH2-OG 2.88Å; H60-S164 WeakPolarHBondContact CB-O 3.41Å; G149-S164 CarbonylContact O-C 3.53Å; G149-S164 VanDerWaalsContact O-CA 3.28Å; G149-S164 WeakPolarHBondContact O-CA 3.28Å; G149-S164 WeakPolarHBondContact O-CB 3.31Å; D160-S164 PolarHBondContact O-N 3.27Å; A161-S164 VanDerWaalsContact O-CB 3.31Å; A161-S164 WeakPolarHBondContact O-CB 3.29Å; A161-S164 PolarHBondContact O-N 3.13Å; A161-S164 VanDerWaalsContact O-N 3.09Å; A161-S164 PolarHBondContact O-OG 3.01Å
165F98.9Very high98.5Very high2 Ų225.4 Ų25.41%0.00915%0.148CC..  trans-88139.1169.4177.3-91.9000111.2F25 F52 T54 H60 S61 L62 G149 G167 M169F25-F165 HydrophobicContact CB-CD1 4.29Å; F25-F165 WeakPolarHBondContact CB-O 3.43Å; F25-F165 AromaticContact CD2-CD1 3.72Å; F25-F165 HydrophobicContact CD2-CD1 3.72Å; F25-F165 AromaticContact CD2-CE1 3.99Å; F25-F165 HydrophobicContact CD2-CE1 3.99Å; F25-F165 HydrophobicContact CE2-CD1 4.35Å; F25-F165 HydrophobicContact CG-CD1 4.17Å; F52-F165 HydrophobicContact CB-CE2 4.22Å; F52-F165 HydrophobicContact CB-CZ 4.02Å; F52-F165 HydrophobicContact CD2-CE2 4.36Å; T54-F165 HydrophobicContact CG2-CE2 4.01Å; H60-F165 AromaticContact CD2-CD2 3.82Å; S61-F165 VanDerWaalsContact O-CB 3.29Å; S61-F165 WeakPolarHBondContact O-CB 3.45Å; L62-F165 HydrophobicContact CD2-CD2 3.74Å; L62-F165 HydrophobicContact CD2-CE2 3.72Å; G149-F165 PolarHBondContact O-N 2.97Å; F165-G167 VanDerWaalsContact CE1-C 3.46Å; F165-M169 HydrophobicContact CB-CE 3.9Å; F165-M169 HydrophobicContact CD1-CE 3.38Å; F165-M169 HydrophobicContact CD1-CG 4.19Å; F165-M169 HydrophobicContact CD1-SD 4.41Å; F165-M169 HydrophobicContact CD2-CE 3.7Å; F165-M169 HydrophobicContact CE1-CE 3.65Å; F165-M169 HydrophobicContact CE1-CG 3.6Å; F165-M169 HydrophobicContact CE1-SD 4.38Å; F165-M169 HydrophobicContact CE2-CE 3.96Å; F165-M169 HydrophobicContact CG-CE 3.38Å; F165-M169 HydrophobicContact CZ-CE 3.94Å; F165-M169 HydrophobicContact CZ-CG 3.95Å
166V98.8Very high98.5Very high22 Ų2224.3 Ų24.313%0.13314%0.144CC..  trans-128.2126173.9-177.30000106.6F25 E28 T54 L56F25-V166 CarbonylContact O-C 3.56Å; F25-V166 WeakPolarHBondContact O-CA 3.49Å; F25-V166 WeakPolarHBondContact O-CG1 3.17Å; E28-V166 HydrophobicContact CB-CG2 4.04Å; T54-V166 WeakPolarHBondContact CB-O 3.39Å; T54-V166 PolarHBondContact OG1-O 3.06Å; L56-V166 HydrophobicContact CD1-CB 4.02Å; L56-V166 HydrophobicContact CD1-CG2 4.38Å; L56-V166 VanDerWaalsContact CD1-N 3.35Å; L56-V166 HydrophobicContact CD2-CB 4.09Å; L56-V166 HydrophobicContact CD2-CG2 4.38Å; L56-V166 HydrophobicContact CG-CB 4.18Å
167G98.5Very high98.6Very high13 Ų1327.7 Ų27.713%0.13415%0.152CC..EExtended strand (participates in β ladder)trans142.5-155.2-172.500000112.7F25 F53 F165F25-G167 PolarHBondContact N-O 2.86Å; F25-G167 PolarHBondContact O-N 2.84Å; F53-G167 CarbonylContact O-C 3.59Å; F53-G167 VanDerWaalsContact O-CA 3.23Å; F53-G167 WeakPolarHBondContact O-CA 3.42Å; F165-G167 VanDerWaalsContact CE1-C 3.46Å
168M98.6Very high98.6Very high23 Ų2330.6 Ų30.611%0.11316%0.161CC..EExtended strand (participates in β ladder)trans-120.2143.5-179.2-60.8162-82.100110.2M22 F23 T24 F52 F53 W106M22-M168 HydrophobicContact CE-CG 4.08Å; M22-M168 HydrophobicContact CE-SD 3.59Å; M22-M168 VanDerWaalsContact CE-SD 3.59Å; M22-M168 HydrophobicContact SD-CB 3.97Å; M22-M168 HydrophobicContact SD-CG 3.95Å; M22-M168 HydrophobicContact SD-SD 3.72Å; F23-M168 CarbonylContact O-C 3.59Å; F23-M168 VanDerWaalsContact O-CA 3.29Å; F23-M168 WeakPolarHBondContact O-CA 3.25Å; T24-M168 HydrophobicContact CG2-CG 4.19Å; F52-M168 CarbonylContact C-O 3.59Å; F52-M168 VanDerWaalsContact CA-O 3.24Å; F52-M168 WeakPolarHBondContact CA-O 3.27Å; F53-M168 HydrophobicContact CB-CB 4.34Å; F53-M168 HydrophobicContact CB-CE 3.91Å; F53-M168 HydrophobicContact CD1-CE 3.24Å; F53-M168 HydrophobicContact CD2-CE 4.19Å; F53-M168 HydrophobicContact CE1-CE 3.7Å; F53-M168 HydrophobicContact CG-CE 3.53Å; F53-M168 HydrophobicContact CZ-CE 4.34Å; F53-M168 PolarHBondContact N-O 3.42Å; F53-M168 PolarHBondContact O-N 3.35Å; W106-M168 HydrophobicContact CH2-CB 3.49Å; W106-M168 VanDerWaalsContact CH2-CB 3.49Å; W106-M168 HydrophobicContact CZ2-CB 3.7Å; W106-M168 HydrophobicContact CZ2-SD 4.21Å; W106-M168 HydrophobicContact CZ3-CB 4.45Å
169M98.6Very high98.6Very high4 Ų428.8 Ų28.82%0.0214%0.141CC..EExtended strand (participates in β ladder)trans-132.2143.8175.5-66.7-170.9179.700111.6M22 F23 F25 R51 F52 L62 L148 F165M22-M169 CarbonylContact C-O 3.58Å; M22-M169 VanDerWaalsContact CA-O 3.3Å; M22-M169 WeakPolarHBondContact CA-O 3.48Å; M22-M169 WeakPolarHBondContact CB-O 3.27Å; F23-M169 PolarHBondContact N-O 3.23Å; F23-M169 PolarHBondContact O-N 3.14Å; F25-M169 HydrophobicContact CE2-CB 4.26Å; F25-M169 HydrophobicContact CE2-CG 4.04Å; F25-M169 HydrophobicContact CE2-SD 4.03Å; R51-M169 CarbonylContact O-C 3.46Å; R51-M169 VanDerWaalsContact O-CA 3.27Å; R51-M169 WeakPolarHBondContact O-CA 3.37Å; F52-M169 HydrophobicContact CB-CG 4.34Å; L62-M169 HydrophobicContact CD2-CE 4.29Å; L62-M169 WeakPolarHBondContact O-CE 3.39Å; L148-M169 HydrophobicContact CB-SD 4.27Å; F165-M169 HydrophobicContact CB-CE 3.9Å; F165-M169 HydrophobicContact CD1-CE 3.38Å; F165-M169 HydrophobicContact CD1-CG 4.19Å; F165-M169 HydrophobicContact CD1-SD 4.41Å; F165-M169 HydrophobicContact CD2-CE 3.7Å; F165-M169 HydrophobicContact CE1-CE 3.65Å; F165-M169 HydrophobicContact CE1-CG 3.6Å; F165-M169 HydrophobicContact CE1-SD 4.38Å; F165-M169 HydrophobicContact CE2-CE 3.96Å; F165-M169 HydrophobicContact CG-CE 3.38Å; F165-M169 HydrophobicContact CZ-CE 3.94Å; F165-M169 HydrophobicContact CZ-CG 3.95Å
170S98.4Very high98.5Very high1 Ų129.5 Ų29.51%0.00715%0.15CC..EExtended strand (participates in β ladder)trans-151.7174.117567.90000112.9R51 L172 Q217R51-S170 PolarHBondContact N-O 2.86Å; R51-S170 PolarHBondContact O-N 3.11Å; S170-L172 PolarHBondContact O-N 3.12Å; S170-L172 VanDerWaalsContact O-N 3.13Å; S170-Q217 VanDerWaalsContact CB-NE2 3.26Å; S170-Q217 PolarHBondContact OG-NE2 3.24Å
171D97.8Very high98.5Very high13 Ų1329.9 Ų29.97%0.0716%0.156CC..EExtended strand (participates in β ladder)trans56.434.3169-159.522.5000113.2R51 H173 Y187 Y193 W201R51-D171 HydrophobicContact CB-CB 4.45Å; R51-D171 HydrophobicContact CG-CB 3.98Å; R51-D171 IonicContact CZ-OD2 3.19Å; R51-D171 IonicContact NE-OD2 2.79Å; R51-D171 PolarHBondContact NE-OD2 3.39Å; R51-D171 IonicContact NH2-OD2 2.86Å; D171-H173 PolarHBondContact O-CD2 2.98Å; D171-H173 PolarHBondContact O-N 3.44Å; D171-H173 IonicContact OD1-CD2 3.35Å; D171-H173 PolarHBondContact OD1-CD2 2.78Å; D171-H173 IonicContact OD1-NE2 3.22Å; D171-H173 PolarHBondContact OD1-NE2 2.86Å; D171-Y187 HydrophobicContact CB-CE2 4.49Å; D171-Y187 WeakPolarHBondContact O-CE2 3.31Å; D171-Y187 PolarHBondContact O-OH 3.32Å; D171-Y187 WeakPolarHBondContact OD2-CE2 3.48Å; D171-Y193 PolarHBondContact OD1-OH 2.98Å; D171-Y193 PolarHBondContact OD2-OH 2.82Å; D171-W201 VanDerWaalsContact N-CD2 3.34Å
172L98.8Very high98.5Very high3 Ų333 Ų332%0.01618%0.176CC..EExtended strand (participates in β ladder)trans-70121.7177170.869.9000110.4L36 V48 C49 L50 F63 L148 S170 L199 W201L36-L172 HydrophobicContact CD1-CD2 3.57Å; V48-L172 HydrophobicContact CG1-CD1 3.96Å; C49-L172 WeakPolarHBondContact O-CA 3.21Å; L50-L172 HydrophobicContact CB-CB 4.25Å; L50-L172 HydrophobicContact CB-CD1 3.94Å; L50-L172 HydrophobicContact CD2-CD1 4.17Å; F63-L172 HydrophobicContact CD2-CD1 3.89Å; F63-L172 HydrophobicContact CD2-CD2 4.49Å; F63-L172 HydrophobicContact CE2-CD1 4Å; F63-L172 HydrophobicContact CE2-CD2 4.36Å; L148-L172 HydrophobicContact CD1-CD2 3.73Å; L148-L172 HydrophobicContact CD2-CD2 3.88Å; L148-L172 HydrophobicContact CG-CD2 4.27Å; S170-L172 PolarHBondContact O-N 3.12Å; S170-L172 VanDerWaalsContact O-N 3.13Å; L172-L199 HydrophobicContact CD2-CD1 4.07Å; L172-L199 HydrophobicContact CG-CD1 4.45Å; L172-W201 HydrophobicContact CB-CE3 3.58Å; L172-W201 HydrophobicContact CB-CZ3 3.77Å; L172-W201 VanDerWaalsContact N-CE3 3.29Å; L172-W201 WeakPolarHBondContact O-CB 3.32Å; L172-W201 PolarHBondContact O-N 2.94Å; L172-W201 VanDerWaalsContact O-N 3.12Å
173H98.8Very high98.5Very high0 Ų029 Ų290%016%0.159CC..EExtended strand (participates in β ladder)trans-132144.7171.4-69.8-83.3000111.1C49 D171 W175 Y193 G196 L199 N200 W201C49-H173 PolarHBondContact N-O 3.38Å; C49-H173 PolarHBondContact O-N 2.8Å; D171-H173 PolarHBondContact O-CD2 2.98Å; D171-H173 PolarHBondContact O-N 3.44Å; D171-H173 IonicContact OD1-CD2 3.35Å; D171-H173 PolarHBondContact OD1-CD2 2.78Å; D171-H173 IonicContact OD1-NE2 3.22Å; D171-H173 PolarHBondContact OD1-NE2 2.86Å; H173-W175 HydrophobicContact CB-CE3 4.36Å; H173-W175 HydrophobicContact CB-CH2 3.2Å; H173-W175 HydrophobicContact CB-CZ2 3.76Å; H173-W175 HydrophobicContact CB-CZ3 3.54Å; H173-W175 WeakPolarHBondContact O-CZ3 3.37Å; H173-Y193 AromaticContact CD2-CE2 3.83Å; H173-Y193 AromaticContact NE2-CE2 3.7Å; H173-G196 PolarHBondContact ND1-N 3.27Å; H173-L199 WeakPolarHBondContact CA-O 3.5Å; H173-N200 PolarHBondContact CE1-OD1 3.27Å; H173-W201 PolarHBondContact CE1-N 2.69Å
174M98.9Very high98.5Very high0 Ų027 Ų270%015%0.15CC..EExtended strand (participates in β ladder)trans-134.7139175.8-176-178.1177.500110.5L43 V46 T47 V48 F63 L65 I146 G196 N197 V198 L199L43-M174 HydrophobicContact CD1-CE 3.58Å; V46-M174 HydrophobicContact CG1-CE 3.79Å; V46-M174 HydrophobicContact CG2-CE 4.21Å; T47-M174 CarbonylContact O-C 3.59Å; T47-M174 VanDerWaalsContact O-CA 3.26Å; T47-M174 WeakPolarHBondContact O-CA 3.35Å; V48-M174 HydrophobicContact CG2-CB 4.3Å; V48-M174 HydrophobicContact CG2-CG 3.81Å; V48-M174 HydrophobicContact CG2-SD 4.21Å; F63-M174 HydrophobicContact CZ-SD 4.07Å; L65-M174 HydrophobicContact CD1-CE 3.73Å; L65-M174 HydrophobicContact CD1-SD 4.42Å; I146-M174 HydrophobicContact CD1-SD 4.31Å; M174-G196 CarbonylContact O-C 3.54Å; M174-G196 VanDerWaalsContact O-CA 3.24Å; M174-G196 WeakPolarHBondContact O-CA 3.33Å; M174-N197 PolarHBondContact O-N 3.28Å; M174-V198 HydrophobicContact CB-CB 4.07Å; M174-V198 HydrophobicContact CE-CG1 4.2Å; M174-V198 HydrophobicContact CG-CB 3.9Å; M174-V198 HydrophobicContact CG-CG1 4.11Å; M174-V198 HydrophobicContact CG-CG2 4.45Å; M174-V198 WeakPolarHBondContact O-CB 3.42Å; M174-V198 PolarHBondContact O-N 2.78Å; M174-V198 HydrophobicContact SD-CB 4.18Å; M174-V198 HydrophobicContact SD-CG1 3.7Å; M174-L199 HydrophobicContact CB-CB 3.75Å; M174-L199 HydrophobicContact CB-CD1 3.9Å; M174-L199 HydrophobicContact CB-CG 3.87Å; M174-L199 PolarHBondContact N-O 2.83Å; M174-L199 PolarHBondContact O-N 2.77Å; M174-L199 HydrophobicContact SD-CD1 4.03Å; M174-L199 HydrophobicContact SD-CG 4.29Å
175W98.8Very high98.4Very high2 Ų235.2 Ų35.21%0.00818%0.181CC..EExtended strand (participates in β ladder)trans-123.2146.8176.3-57.9-100.5000110.9V46 T47 C49 H173 Y177 L179 A194 N195 G196 N197V46-W175 WeakPolarHBondContact CA-O 3.29Å; T47-W175 HydrophobicContact CG2-CE3 3.93Å; T47-W175 HydrophobicContact CG2-CZ3 4.25Å; T47-W175 PolarHBondContact N-O 2.99Å; T47-W175 PolarHBondContact O-N 3.12Å; C49-W175 HydrophobicContact CB-CH2 4.24Å; C49-W175 HydrophobicContact CB-CZ3 3.86Å; H173-W175 HydrophobicContact CB-CE3 4.36Å; H173-W175 HydrophobicContact CB-CH2 3.2Å; H173-W175 HydrophobicContact CB-CZ2 3.76Å; H173-W175 HydrophobicContact CB-CZ3 3.54Å; H173-W175 WeakPolarHBondContact O-CZ3 3.37Å; W175-Y177 HydrophobicContact CB-CD1 3.96Å; W175-Y177 HydrophobicContact CB-CE1 3.85Å; W175-Y177 HydrophobicContact CB-CG 4.42Å; W175-Y177 AromaticContact CD1-CE1 3.51Å; W175-Y177 AromaticContact CD1-CZ 3.45Å; W175-Y177 VanDerWaalsContact CD1-CZ 3.45Å; W175-Y177 HydrophobicContact CG-CE1 4.04Å; W175-Y177 PolarHBondContact O-N 2.99Å; W175-L179 HydrophobicContact CD2-CD1 3.94Å; W175-L179 HydrophobicContact CD2-CD2 4.14Å; W175-L179 HydrophobicContact CD2-CG 4.15Å; W175-L179 HydrophobicContact CE3-CD1 3.8Å; W175-L179 HydrophobicContact CE3-CG 4.26Å; W175-L179 HydrophobicContact CG-CD2 4.16Å; W175-L179 HydrophobicContact CG-CG 4.47Å; W175-L179 HydrophobicContact CH2-CD1 3.83Å; W175-L179 HydrophobicContact CZ2-CD1 3.98Å; W175-L179 HydrophobicContact CZ3-CD1 3.76Å; W175-A194 VanDerWaalsContact CZ2-O 3.25Å; W175-A194 WeakPolarHBondContact CZ2-O 3.42Å; W175-N195 PolarHBondContact NE1-O 2.81Å; W175-G196 VanDerWaalsContact CE2-CA 3.5Å; W175-N197 VanDerWaalsContact CA-OD1 3.23Å; W175-N197 WeakPolarHBondContact CA-OD1 3.37Å
176D98.4Very high98.4Very high44 Ų4440 Ų4024%0.23520%0.202CC..SBendtrans-86.815.4173.85814.5000113R40 L43 A45 N197 V198R40-D176 IonicContact CZ-OD2 3.51Å; R40-D176 IonicContact NE-OD2 2.81Å; R40-D176 PolarHBondContact NE-OD2 2.77Å; R40-D176 IonicContact NH2-OD2 3.31Å; R40-D176 PolarHBondContact NH2-OD2 2.79Å; L43-D176 HydrophobicContact CD2-CB 3.65Å; A45-D176 CarbonylContact O-C 3.55Å; A45-D176 WeakPolarHBondContact O-CA 3.47Å; A45-D176 VanDerWaalsContact O-O 3.11Å; D176-N197 VanDerWaalsContact CG-ND2 3.27Å; D176-N197 PolarHBondContact N-OD1 3.13Å; D176-N197 PolarHBondContact OD1-ND2 3.11Å; D176-N197 PolarHBondContact OD1-OD1 3.3Å; D176-N197 PolarHBondContact OD2-ND2 3.5Å; D176-V198 HydrophobicContact CB-CG2 3.7Å
177Y98.4Very high98.3Very high88 Ų8839 Ų3935%0.34520%0.195SC..SBendtrans-138.7163.9174.563.4-86.4000110.8T47 W175 L179T47-Y177 WeakPolarHBondContact CB-O 3.48Å; T47-Y177 PolarHBondContact N-O 2.95Å; T47-Y177 PolarHBondContact OG1-O 2.93Å; W175-Y177 HydrophobicContact CB-CD1 3.96Å; W175-Y177 HydrophobicContact CB-CE1 3.85Å; W175-Y177 HydrophobicContact CB-CG 4.42Å; W175-Y177 AromaticContact CD1-CE1 3.51Å; W175-Y177 AromaticContact CD1-CZ 3.45Å; W175-Y177 VanDerWaalsContact CD1-CZ 3.45Å; W175-Y177 HydrophobicContact CG-CE1 4.04Å; W175-Y177 PolarHBondContact O-N 2.99Å; Y177-L179 HydrophobicContact CD2-CD2 4.27Å; Y177-L179 HydrophobicContact CE2-CD2 3.5Å
178K97.9Very high98.2Very high74 Ų7439.5 Ų39.532%0.32220%0.196SC..PPolyproline II helixtrans-79.6118.6176.6178.2172.6179.1-179.10110.7T47 T112T47-K178 WeakPolarHBondContact OG1-CA 3.42Å; T112-K178 HydrophobicContact CG2-CG 4.12Å
179L98.5Very high98.1Very high5 Ų543.3 Ų43.33%0.02622%0.216CC..PPolyproline II helixtrans-67.9145.3169.2-66.3-172.5000111.2T47 W175 Y177 E183 I184T47-L179 HydrophobicContact CG2-CB 4.04Å; T47-L179 HydrophobicContact CG2-CD1 3.77Å; T47-L179 HydrophobicContact CG2-CG 3.71Å; T47-L179 PolarHBondContact OG1-N 3.21Å; W175-L179 HydrophobicContact CD2-CD1 3.94Å; W175-L179 HydrophobicContact CD2-CD2 4.14Å; W175-L179 HydrophobicContact CD2-CG 4.15Å; W175-L179 HydrophobicContact CE3-CD1 3.8Å; W175-L179 HydrophobicContact CE3-CG 4.26Å; W175-L179 HydrophobicContact CG-CD2 4.16Å; W175-L179 HydrophobicContact CG-CG 4.47Å; W175-L179 HydrophobicContact CH2-CD1 3.83Å; W175-L179 HydrophobicContact CZ2-CD1 3.98Å; W175-L179 HydrophobicContact CZ3-CD1 3.76Å; Y177-L179 HydrophobicContact CD2-CD2 4.27Å; Y177-L179 HydrophobicContact CE2-CD2 3.5Å; L179-E183 HydrophobicContact CB-CB 4.09Å; L179-E183 HydrophobicContact CD1-CB 4.34Å; L179-E183 HydrophobicContact CD2-CB 4.17Å; L179-E183 HydrophobicContact CG-CB 4.44Å; L179-I184 HydrophobicContact CB-CD1 4.41Å; L179-I184 HydrophobicContact CB-CG1 3.93Å; L179-I184 HydrophobicContact CD1-CG1 4.4Å
180S98Very high97.9Very high45 Ų4544.9 Ų44.932%0.31523%0.234SC..PPolyproline II helixtrans-71.5158.3168.968.60000111.5C182 E183 I184S180-C182 PolarHBondContact O-N 3.18Å; S180-C182 VanDerWaalsContact O-N 3.15Å; S180-E183 VanDerWaalsContact CB-OE2 3.23Å; S180-E183 WeakPolarHBondContact CB-OE2 3.4Å; S180-E183 PolarHBondContact N-OE2 2.72Å; S180-E183 PolarHBondContact O-N 2.84Å; S180-E183 VanDerWaalsContact O-N 3.08Å; S180-E183 WeakPolarHBondContact OG-CG 2.89Å; S180-E183 PolarHBondContact OG-N 2.73Å; S180-E183 PolarHBondContact OG-OE2 3.45Å; S180-I184 PolarHBondContact O-N 2.94Å
181P97.9Very high97.5Very high77 Ų7754.5 Ų54.550%0.527%0.27SS..Hα-helixtrans-55.3-32.2173.3-26.735.6000113.6R185P181-R185 WeakPolarHBondContact O-CB 3.31Å; P181-R185 PolarHBondContact O-N 2.86Å
182C97.8Very high97.1Very high90 Ų9057 Ų5761%0.60830%0.298SS*.Hα-helixtrans-67-43.5176.6-69.60000111.9S180 R185 K186S180-C182 PolarHBondContact O-N 3.18Å; S180-C182 VanDerWaalsContact O-N 3.15Å; C182-R185 PolarHBondContact O-N 2.76Å; C182-K186 WeakPolarHBondContact O-CG 2.96Å; C182-K186 PolarHBondContact O-N 3.39Å
183E98.4Very high96.9Very high59 Ų5959.1 Ų59.128%0.27631%0.307SS..Hα-helixtrans-65.3-41.9176.7-71.5162.5113.800111.7L179 S180 R185 K186 Y187L179-E183 HydrophobicContact CB-CB 4.09Å; L179-E183 HydrophobicContact CD1-CB 4.34Å; L179-E183 HydrophobicContact CD2-CB 4.17Å; L179-E183 HydrophobicContact CG-CB 4.44Å; S180-E183 VanDerWaalsContact CB-OE2 3.23Å; S180-E183 WeakPolarHBondContact CB-OE2 3.4Å; S180-E183 PolarHBondContact N-OE2 2.72Å; S180-E183 PolarHBondContact O-N 2.84Å; S180-E183 VanDerWaalsContact O-N 3.08Å; S180-E183 WeakPolarHBondContact OG-CG 2.89Å; S180-E183 PolarHBondContact OG-N 2.73Å; S180-E183 PolarHBondContact OG-OE2 3.45Å; E183-R185 VanDerWaalsContact C-N 3.29Å; E183-R185 PolarHBondContact O-N 3.05Å; E183-K186 WeakPolarHBondContact O-CB 3.28Å; E183-K186 PolarHBondContact O-N 3.22Å; E183-K186 VanDerWaalsContact O-N 3.13Å; E183-Y187 PolarHBondContact O-N 3.15Å
184I98.6Very high96.7Very high0 Ų061.9 Ų61.90%033%0.329CS..Hα-helixtrans-60.9-39.9174.9-66.8171.5000111.1C110 T112 W123 L179 S180 Y187 T188C110-I184 HydrophobicContact CB-CG1 4.49Å; C110-I184 HydrophobicContact CB-CG2 3.95Å; T112-I184 HydrophobicContact CG2-CD1 4Å; W123-I184 HydrophobicContact CB-CG2 4.01Å; W123-I184 HydrophobicContact CD2-CD1 3.68Å; W123-I184 HydrophobicContact CD2-CG2 4.18Å; W123-I184 HydrophobicContact CE3-CD1 3.66Å; W123-I184 HydrophobicContact CG-CD1 4.4Å; W123-I184 HydrophobicContact CG-CG2 3.78Å; W123-I184 HydrophobicContact CH2-CD1 3.71Å; W123-I184 HydrophobicContact CZ2-CD1 3.71Å; W123-I184 HydrophobicContact CZ3-CD1 3.69Å; L179-I184 HydrophobicContact CB-CD1 4.41Å; L179-I184 HydrophobicContact CB-CG1 3.93Å; L179-I184 HydrophobicContact CD1-CG1 4.4Å; S180-I184 PolarHBondContact O-N 2.94Å; I184-Y187 PolarHBondContact O-N 3.15Å; I184-T188 WeakPolarHBondContact O-CB 3.17Å; I184-T188 PolarHBondContact O-N 2.85Å; I184-T188 PolarHBondContact O-OG1 2.88Å
185R97.3Very high96.6Very high175 Ų17565.6 Ų65.666%0.6635%0.349SS*.Hα-helixtrans-65.3-39.2175.2-174175177.3-153.6-1.6112.1P181 C182 E183 T188 N189P181-R185 WeakPolarHBondContact O-CB 3.31Å; P181-R185 PolarHBondContact O-N 2.86Å; C182-R185 PolarHBondContact O-N 2.76Å; E183-R185 VanDerWaalsContact C-N 3.29Å; E183-R185 PolarHBondContact O-N 3.05Å; R185-T188 PolarHBondContact O-N 3.3Å; R185-N189 WeakPolarHBondContact O-CB 3.47Å; R185-N189 VanDerWaalsContact O-CG 3.22Å; R185-N189 PolarHBondContact O-N 3.18Å; R185-N189 PolarHBondContact O-ND2 3.08Å
186K98.1Very high96.6Very high103 Ų10365.9 Ų65.945%0.44835%0.352SS..Hα-helixtrans-62.7-43.4174.4-71-171-165.9176.20111.8C182 E183 N189 G190 R191 G192C182-K186 WeakPolarHBondContact O-CG 2.96Å; C182-K186 PolarHBondContact O-N 3.39Å; E183-K186 WeakPolarHBondContact O-CB 3.28Å; E183-K186 PolarHBondContact O-N 3.22Å; E183-K186 VanDerWaalsContact O-N 3.13Å; K186-N189 PolarHBondContact O-N 2.95Å; K186-G190 PolarHBondContact O-N 2.77Å; K186-R191 CarbonylContact C-O 3.57Å; K186-R191 WeakPolarHBondContact CB-O 3.39Å; K186-R191 PolarHBondContact O-N 3.25Å; K186-R191 VanDerWaalsContact O-N 3.11Å; K186-R191 VanDerWaalsContact O-O 3.11Å; K186-G192 WeakPolarHBondContact CD-O 3.16Å
187Y98.3Very high96.6Very high0 Ų067.1 Ų67.10%036%0.359CS..Hα-helixtrans-57.9-51.1172.3170.6-92.6000111.1C49 L50 R51 C110 D171 E183 I184 N189 G190 Y193C49-Y187 HydrophobicContact CB-CD1 3.8Å; C49-Y187 HydrophobicContact CB-CD2 4.06Å; C49-Y187 HydrophobicContact CB-CE1 3.53Å; C49-Y187 HydrophobicContact CB-CE2 3.8Å; C49-Y187 HydrophobicContact CB-CG 4.06Å; L50-Y187 WeakPolarHBondContact CA-OH 3.32Å; L50-Y187 PolarHBondContact N-OH 3.46Å; L50-Y187 PolarHBondContact O-OH 3.12Å; R51-Y187 PolarHBondContact N-OH 2.92Å; R51-Y187 PolarHBondContact NH2-O 3.34Å; C110-Y187 WeakPolarHBondContact SG-CD1 3.31Å; D171-Y187 HydrophobicContact CB-CE2 4.49Å; D171-Y187 WeakPolarHBondContact O-CE2 3.31Å; D171-Y187 PolarHBondContact O-OH 3.32Å; D171-Y187 WeakPolarHBondContact OD2-CE2 3.48Å; E183-Y187 PolarHBondContact O-N 3.15Å; I184-Y187 PolarHBondContact O-N 3.15Å; Y187-N189 VanDerWaalsContact C-N 3.28Å; Y187-N189 PolarHBondContact O-N 3.04Å; Y187-G190 WeakPolarHBondContact O-CA 3.11Å; Y187-G190 PolarHBondContact O-N 3.5Å; Y187-Y193 AromaticContact CD2-CD2 3.86Å; Y187-Y193 HydrophobicContact CD2-CD2 3.86Å; Y187-Y193 HydrophobicContact CD2-CE1 4.43Å; Y187-Y193 AromaticContact CD2-CE2 3.67Å; Y187-Y193 HydrophobicContact CD2-CE2 3.67Å; Y187-Y193 HydrophobicContact CD2-CG 4.3Å; Y187-Y193 AromaticContact CD2-CZ 3.98Å; Y187-Y193 HydrophobicContact CE2-CE2 4.27Å
188T96.9Very high96.6Very high23 Ų2363.7 Ų63.714%0.14135%0.347CS..Hα-helixtrans-54-46.2179.4-56.60000111.4R51 D125 G126 I184 R185 G190R51-T188 PolarHBondContact NH2-O 2.96Å; R51-T188 VanDerWaalsContact NH2-O 3.11Å; D125-T188 VanDerWaalsContact C-CG2 3.45Å; G126-T188 VanDerWaalsContact CA-OG1 3.27Å; G126-T188 WeakPolarHBondContact CA-OG1 3.41Å; G126-T188 PolarHBondContact N-OG1 3.09Å; I184-T188 WeakPolarHBondContact O-CB 3.17Å; I184-T188 PolarHBondContact O-N 2.85Å; I184-T188 PolarHBondContact O-OG1 2.88Å; R185-T188 PolarHBondContact O-N 3.3Å; T188-G190 PolarHBondContact O-N 3.37Å
189N95.8Very high96.6Very high103 Ų10360.5 Ų60.555%0.55133%0.334SS*.THydrogen-bonded Turntrans-72.8-5.6179.1-66.3-14.6000114.3R185 K186 Y187 R191R185-N189 WeakPolarHBondContact O-CB 3.47Å; R185-N189 VanDerWaalsContact O-CG 3.22Å; R185-N189 PolarHBondContact O-N 3.18Å; R185-N189 PolarHBondContact O-ND2 3.08Å; K186-N189 PolarHBondContact O-N 2.95Å; Y187-N189 VanDerWaalsContact C-N 3.28Å; Y187-N189 PolarHBondContact O-N 3.04Å; N189-R191 VanDerWaalsContact C-N 3.29Å; N189-R191 PolarHBondContact O-N 2.99Å
190G93.5Very high96.6Very high37 Ų3761.8 Ų61.838%0.38134%0.34SS..THydrogen-bonded Turntrans69.920.3-179.700000114.1K186 Y187 T188K186-G190 PolarHBondContact O-N 2.77Å; Y187-G190 WeakPolarHBondContact O-CA 3.11Å; Y187-G190 PolarHBondContact O-N 3.5Å; T188-G190 PolarHBondContact O-N 3.37Å
191R91.5Very high96.6Very high204 Ų20459.7 Ų59.777%0.7733%0.326SS*.SBendtrans-145.9134.4-174.5-63.9-174.8-178.2177.70.2112.9K186 N189 Y193K186-R191 CarbonylContact C-O 3.57Å; K186-R191 WeakPolarHBondContact CB-O 3.39Å; K186-R191 PolarHBondContact O-N 3.25Å; K186-R191 VanDerWaalsContact O-N 3.11Å; K186-R191 VanDerWaalsContact O-O 3.11Å; N189-R191 VanDerWaalsContact C-N 3.29Å; N189-R191 PolarHBondContact O-N 2.99Å; R191-Y193 VanDerWaalsContact C-N 3.32Å; R191-Y193 PolarHBondContact O-N 3.12Å
192G89.1Confident96.5Very high64 Ų6458 Ų5866%0.6631%0.312SS*.SBendtrans72.916.6168.100000115.7K186K186-G192 WeakPolarHBondContact CD-O 3.16Å
193Y93.4Very high96.5Very high49 Ų4956.8 Ų56.819%0.19231%0.305CS..PPolyproline II helixtrans-89.2149.2169.763-80.1000110.3D171 H173 Y187 R191D171-Y193 PolarHBondContact OD1-OH 2.98Å; D171-Y193 PolarHBondContact OD2-OH 2.82Å; H173-Y193 AromaticContact CD2-CE2 3.83Å; H173-Y193 AromaticContact NE2-CE2 3.7Å; Y187-Y193 AromaticContact CD2-CD2 3.86Å; Y187-Y193 HydrophobicContact CD2-CD2 3.86Å; Y187-Y193 HydrophobicContact CD2-CE1 4.43Å; Y187-Y193 AromaticContact CD2-CE2 3.67Å; Y187-Y193 HydrophobicContact CD2-CE2 3.67Å; Y187-Y193 HydrophobicContact CD2-CG 4.3Å; Y187-Y193 AromaticContact CD2-CZ 3.98Å; Y187-Y193 HydrophobicContact CE2-CE2 4.27Å; R191-Y193 VanDerWaalsContact C-N 3.32Å; R191-Y193 PolarHBondContact O-N 3.12Å
194A95.2Very high96.4Very high57 Ų5754.1 Ų54.147%0.47129%0.292SS..PPolyproline II helixtrans-73.8147.9173.500000109.8W175W175-A194 VanDerWaalsContact CZ2-O 3.25Å; W175-A194 WeakPolarHBondContact CZ2-O 3.42Å
195N97.4Very high96.4Very high79 Ų7957.9 Ų57.942%0.42231%0.31SS..PPolyproline II helixtrans-63.6146.8171-68.4-43.1000110.6W175 N202W175-N195 PolarHBondContact NE1-O 2.81Å; N195-N202 PolarHBondContact OD1-ND2 2.82Å
196G98.3Very high96.4Very high7 Ų750.3 Ų50.37%0.07228%0.282CS..PPolyproline II helixtrans-56.1134.117000000112.8H173 M174 W175 L199H173-G196 PolarHBondContact ND1-N 3.27Å; M174-G196 CarbonylContact O-C 3.54Å; M174-G196 VanDerWaalsContact O-CA 3.24Å; M174-G196 WeakPolarHBondContact O-CA 3.33Å; W175-G196 VanDerWaalsContact CE2-CA 3.5Å; G196-L199 CarbonylContact C-O 3.58Å; G196-L199 VanDerWaalsContact CA-O 3.27Å; G196-L199 WeakPolarHBondContact CA-O 3.32Å
197N98.2Very high96.4Very high70 Ų7050.6 Ų50.637%0.37429%0.285SS..SBendtrans-91.3-7178.571.8-28000113.4M174 W175 D176M174-N197 PolarHBondContact O-N 3.28Å; W175-N197 VanDerWaalsContact CA-OD1 3.23Å; W175-N197 WeakPolarHBondContact CA-OD1 3.37Å; D176-N197 VanDerWaalsContact CG-ND2 3.27Å; D176-N197 PolarHBondContact N-OD1 3.13Å; D176-N197 PolarHBondContact OD1-ND2 3.11Å; D176-N197 PolarHBondContact OD1-OD1 3.3Å; D176-N197 PolarHBondContact OD2-ND2 3.5Å
198V98.3Very high96.4Very high16 Ų1653.6 Ų53.610%0.09730%0.3CS..SBendtrans-104.8-48.8173.4-174.60000110.7T38 R40 L43 M174 D176T38-V198 HydrophobicContact CG2-CG1 4.12Å; T38-V198 WeakPolarHBondContact OG1-CG1 3.44Å; R40-V198 HydrophobicContact CB-CG1 4.43Å; R40-V198 HydrophobicContact CG-CG1 4.11Å; R40-V198 HydrophobicContact CG-CG2 4.06Å; L43-V198 HydrophobicContact CD2-CG2 4.49Å; M174-V198 HydrophobicContact CB-CB 4.07Å; M174-V198 HydrophobicContact CE-CG1 4.2Å; M174-V198 HydrophobicContact CG-CB 3.9Å; M174-V198 HydrophobicContact CG-CG1 4.11Å; M174-V198 HydrophobicContact CG-CG2 4.45Å; M174-V198 WeakPolarHBondContact O-CB 3.42Å; M174-V198 PolarHBondContact O-N 2.78Å; M174-V198 HydrophobicContact SD-CB 4.18Å; M174-V198 HydrophobicContact SD-CG1 3.7Å; D176-V198 HydrophobicContact CB-CG2 3.7Å
199L98.6Very high96.4Very high8 Ų855.3 Ų55.34%0.04231%0.308CS..EExtended strand (participates in β ladder)trans-130.9134.5172.2-60.4173.4000108.8L36 F63 I146 L172 H173 M174 G196 L204L36-L199 HydrophobicContact CB-CD2 4.43Å; L36-L199 HydrophobicContact CD1-CD1 4.06Å; F63-L199 HydrophobicContact CE2-CD1 4Å; F63-L199 HydrophobicContact CZ-CD1 4.36Å; I146-L199 HydrophobicContact CD1-CD1 3.79Å; I146-L199 HydrophobicContact CD1-CD2 4.42Å; I146-L199 HydrophobicContact CD1-CG 4.42Å; L172-L199 HydrophobicContact CD2-CD1 4.07Å; L172-L199 HydrophobicContact CG-CD1 4.45Å; H173-L199 WeakPolarHBondContact CA-O 3.5Å; M174-L199 HydrophobicContact CB-CB 3.75Å; M174-L199 HydrophobicContact CB-CD1 3.9Å; M174-L199 HydrophobicContact CB-CG 3.87Å; M174-L199 PolarHBondContact N-O 2.83Å; M174-L199 PolarHBondContact O-N 2.77Å; M174-L199 HydrophobicContact SD-CD1 4.03Å; M174-L199 HydrophobicContact SD-CG 4.29Å; G196-L199 CarbonylContact C-O 3.58Å; G196-L199 VanDerWaalsContact CA-O 3.27Å; G196-L199 WeakPolarHBondContact CA-O 3.32Å; L199-L204 HydrophobicContact CB-CD1 4.25Å; L199-L204 HydrophobicContact CD2-CD1 4.22Å
200N97.9Very high96.5Very high31 Ų3153 Ų5317%0.16631%0.308CS..EExtended strand (participates in β ladder)trans-131.3111.1-177.7179.64.3000110H173 N202 S203 L204H173-N200 PolarHBondContact CE1-OD1 3.27Å; N200-N202 PolarHBondContact O-N 3.17Å; N200-N202 VanDerWaalsContact O-N 3.11Å; N200-N202 WeakPolarHBondContact OD1-CB 3.44Å; N200-N202 PolarHBondContact OD1-N 2.79Å; N200-S203 CarbonylContact O-C 3.6Å; N200-S203 PolarHBondContact O-N 2.82Å; N200-L204 WeakPolarHBondContact O-CA 3.32Å; N200-L204 WeakPolarHBondContact O-CB 3.44Å; N200-L204 PolarHBondContact O-N 3.09Å; N200-L204 VanDerWaalsContact O-N 3.08Å
201W97.9Very high96.6Very high2 Ų259.7 Ų59.71%0.00832%0.322CS..G310 helixtrans-53.9-32.9178-161.5-111000113.8L18 K21 F23 D171 L172 H173 S203 L204L18-W201 HydrophobicContact CB-CD2 4.02Å; L18-W201 HydrophobicContact CB-CG 4.14Å; L18-W201 HydrophobicContact CB-CZ2 4.01Å; L18-W201 VanDerWaalsContact CB-NE1 3.34Å; L18-W201 WeakPolarHBondContact CB-O 3.4Å; L18-W201 HydrophobicContact CD1-CD2 4.17Å; L18-W201 HydrophobicContact CD1-CE3 4.21Å; L18-W201 HydrophobicContact CD1-CH2 4.06Å; L18-W201 HydrophobicContact CD1-CZ2 3.92Å; L18-W201 HydrophobicContact CD1-CZ3 4.19Å; L18-W201 PolarHBondContact N-O 3.13Å; L18-W201 VanDerWaalsContact N-O 3.1Å; L18-W201 VanDerWaalsContact O-CD1 3.24Å; L18-W201 PolarHBondContact O-NE1 2.94Å; K21-W201 PolarHBondContact O-NE1 2.87Å; F23-W201 AromaticContact CD2-CH2 3.37Å; F23-W201 HydrophobicContact CD2-CH2 3.37Å; F23-W201 HydrophobicContact CD2-CZ2 4.44Å; F23-W201 AromaticContact CD2-CZ3 3.89Å; F23-W201 HydrophobicContact CD2-CZ3 3.89Å; F23-W201 AromaticContact CE2-CH2 3.42Å; F23-W201 HydrophobicContact CE2-CH2 3.42Å; F23-W201 VanDerWaalsContact CE2-CH2 3.42Å; F23-W201 HydrophobicContact CE2-CZ2 4.48Å; F23-W201 AromaticContact CE2-CZ3 3.6Å; F23-W201 HydrophobicContact CE2-CZ3 3.6Å; F23-W201 HydrophobicContact CG-CH2 4.15Å; F23-W201 HydrophobicContact CZ-CH2 4.26Å; D171-W201 VanDerWaalsContact N-CD2 3.34Å; L172-W201 HydrophobicContact CB-CE3 3.58Å; L172-W201 HydrophobicContact CB-CZ3 3.77Å; L172-W201 VanDerWaalsContact N-CE3 3.29Å; L172-W201 WeakPolarHBondContact O-CB 3.32Å; L172-W201 PolarHBondContact O-N 2.94Å; L172-W201 VanDerWaalsContact O-N 3.12Å; H173-W201 PolarHBondContact CE1-N 2.69Å; W201-S203 PolarHBondContact O-N 3.35Å; W201-L204 HydrophobicContact CE3-CD2 3.83Å; W201-L204 HydrophobicContact CZ3-CD2 3.88Å
202N96.6Very high97Very high41 Ų4150.4 Ų50.422%0.21929%0.288CS..G310 helixtrans-80.4-4.6-178.7-56.7-33.7000113.1N17 S19 N195 N200N17-N202 WeakPolarHBondContact CA-O 3.29Å; N17-N202 WeakPolarHBondContact CB-O 3.24Å; S19-N202 VanDerWaalsContact OG-CG 3.32Å; S19-N202 PolarHBondContact OG-OD1 2.64Å; N195-N202 PolarHBondContact OD1-ND2 2.82Å; N200-N202 PolarHBondContact O-N 3.17Å; N200-N202 VanDerWaalsContact O-N 3.11Å; N200-N202 WeakPolarHBondContact OD1-CB 3.44Å; N200-N202 PolarHBondContact OD1-N 2.79Å
203S97Very high97.4Very high64 Ų6451.2 Ų51.245%0.44828%0.276SS..G310 helixtrans-159.366.5177.4-169.20000109P15 Q16 N200 W201P15-S203 WeakPolarHBondContact CB-OG 3.35Å; Q16-S203 CarbonylContact O-C 3.57Å; Q16-S203 WeakPolarHBondContact O-CA 3.48Å; N200-S203 CarbonylContact O-C 3.6Å; N200-S203 PolarHBondContact O-N 2.82Å; W201-S203 PolarHBondContact O-N 3.35Å
204L97.5Very high97.6Very high3 Ų351.7 Ų51.72%0.01628%0.282CS..BIsolated β-bridgetrans-101.7126.4-171.5-167.169.1000111P15 Q16 L18 F23 L36 L199 N200 W201 F206P15-L204 WeakPolarHBondContact CA-O 3.19Å; Q16-L204 PolarHBondContact N-O 3.15Å; Q16-L204 PolarHBondContact O-N 3.02Å; L18-L204 HydrophobicContact CD1-CB 4.18Å; L18-L204 HydrophobicContact CD1-CD2 3.87Å; F23-L204 HydrophobicContact CE2-CD2 4.21Å; F23-L204 HydrophobicContact CZ-CD2 4.41Å; L36-L204 HydrophobicContact CD2-CD1 4.11Å; L36-L204 HydrophobicContact CD2-CD2 3.91Å; L36-L204 HydrophobicContact CD2-CG 3.98Å; L199-L204 HydrophobicContact CB-CD1 4.25Å; L199-L204 HydrophobicContact CD2-CD1 4.22Å; N200-L204 WeakPolarHBondContact O-CA 3.32Å; N200-L204 WeakPolarHBondContact O-CB 3.44Å; N200-L204 PolarHBondContact O-N 3.09Å; N200-L204 VanDerWaalsContact O-N 3.08Å; W201-L204 HydrophobicContact CE3-CD2 3.83Å; W201-L204 HydrophobicContact CZ3-CD2 3.88Å; L204-F206 HydrophobicContact CB-CD1 4.34Å; L204-F206 HydrophobicContact CD2-CD1 4.15Å; L204-F206 HydrophobicContact CG-CD1 4.19Å; L204-F206 WeakPolarHBondContact O-CD1 3.47Å
205E96.9Very high97.6Very high79 Ų7952.7 Ų52.737%0.36928%0.277SS..  trans-92.8126.5167.3-175.6176.3171.900109.5A13 L36A13-E205 HydrophobicContact CB-CG 3.53Å; A13-E205 VanDerWaalsContact O-CG 3.24Å; A13-E205 WeakPolarHBondContact O-CG 3.36Å; L36-E205 WeakPolarHBondContact CD2-O 3.34Å
206F97.6Very high97.5Very high16 Ų1654.7 Ų54.77%0.0729%0.287CS..  trans-154.7162-174.966.5-91.8000112.5Q16 L18 F23 V34 R35 L36 L204 I208 I214Q16-F206 HydrophobicContact CB-CE1 4.06Å; Q16-F206 HydrophobicContact CG-CE1 4.19Å; L18-F206 HydrophobicContact CD1-CD1 4.38Å; L18-F206 HydrophobicContact CD1-CE1 3.92Å; L18-F206 HydrophobicContact CD2-CE1 4.27Å; L18-F206 HydrophobicContact CG-CE1 4.46Å; F23-F206 HydrophobicContact CE1-CD2 4.14Å; F23-F206 HydrophobicContact CE1-CE1 4.46Å; F23-F206 AromaticContact CE1-CE2 3.79Å; F23-F206 HydrophobicContact CE1-CE2 3.79Å; F23-F206 AromaticContact CE1-CZ 3.97Å; F23-F206 HydrophobicContact CE1-CZ 3.97Å; F23-F206 HydrophobicContact CZ-CD1 4.06Å; F23-F206 AromaticContact CZ-CD2 3.9Å; F23-F206 HydrophobicContact CZ-CD2 3.9Å; F23-F206 HydrophobicContact CZ-CE1 4.08Å; F23-F206 AromaticContact CZ-CE2 3.93Å; F23-F206 HydrophobicContact CZ-CE2 3.93Å; F23-F206 AromaticContact CZ-CG 3.98Å; F23-F206 HydrophobicContact CZ-CG 3.98Å; F23-F206 HydrophobicContact CZ-CZ 4.02Å; V34-F206 HydrophobicContact CG1-CB 3.74Å; V34-F206 HydrophobicContact CG1-CD2 4.06Å; V34-F206 HydrophobicContact CG1-CG 4.18Å; R35-F206 WeakPolarHBondContact O-CA 3.48Å; L36-F206 HydrophobicContact CD2-CB 3.26Å; L204-F206 HydrophobicContact CB-CD1 4.34Å; L204-F206 HydrophobicContact CD2-CD1 4.15Å; L204-F206 HydrophobicContact CG-CD1 4.19Å; L204-F206 WeakPolarHBondContact O-CD1 3.47Å; F206-I208 HydrophobicContact CD2-CD1 4.46Å; F206-I208 HydrophobicContact CD2-CG1 4.02Å; F206-I208 HydrophobicContact CE2-CD1 3.82Å; F206-I208 HydrophobicContact CE2-CG1 3.87Å; F206-I214 HydrophobicContact CE2-CD1 3.81Å; F206-I214 HydrophobicContact CZ-CD1 3.56Å
207Q98.2Very high97Very high109 Ų10956.7 Ų56.751%0.50930%0.295SS..EExtended strand (participates in β ladder)trans-123.2130.7169.3-63.1176.4200109.1V34 R35 I209V34-Q207 CarbonylContact C-O 3.6Å; V34-Q207 WeakPolarHBondContact CA-O 3.24Å; R35-Q207 HydrophobicContact CB-CB 4.37Å; R35-Q207 PolarHBondContact N-O 2.85Å; R35-Q207 PolarHBondContact O-N 3.35Å; Q207-I209 HydrophobicContact CB-CD1 3.95Å; Q207-I209 WeakPolarHBondContact O-CD1 3.41Å
208I98.1Very high95.9Very high63 Ų6359.5 Ų59.532%0.32331%0.306SS..EExtended strand (participates in β ladder)trans-90.3126.3170.1-73.8170.6000108.4F23 V34 F206 V212 I214F23-I208 HydrophobicContact CE1-CD1 4.3Å; V34-I208 HydrophobicContact CG2-CG1 4.31Å; F206-I208 HydrophobicContact CD2-CD1 4.46Å; F206-I208 HydrophobicContact CD2-CG1 4.02Å; F206-I208 HydrophobicContact CE2-CD1 3.82Å; F206-I208 HydrophobicContact CE2-CG1 3.87Å; I208-V212 HydrophobicContact CG1-CB 4.48Å; I208-V212 HydrophobicContact CG2-CB 3.87Å; I208-V212 HydrophobicContact CG2-CG2 4.43Å; I208-I214 HydrophobicContact CD1-CD1 3.74Å; I208-I214 HydrophobicContact CD1-CG1 3.6Å
209I98.4Very high94.4Very high60 Ų6064.4 Ų64.431%0.30833%0.331SS..EExtended strand (participates in β ladder)trans-116.7132.3172.7-61.579.9000107.6A32 H33 R35 Q207A32-I209 CarbonylContact C-O 3.48Å; A32-I209 VanDerWaalsContact CA-O 3.27Å; A32-I209 WeakPolarHBondContact CA-O 3.34Å; H33-I209 VanDerWaalsContact CE1-CB 3.48Å; H33-I209 WeakPolarHBondContact CE1-CB 3.46Å; H33-I209 PolarHBondContact N-O 3.03Å; H33-I209 PolarHBondContact O-N 2.77Å; R35-I209 HydrophobicContact CB-CD1 3.61Å; Q207-I209 HydrophobicContact CB-CD1 3.95Å; Q207-I209 WeakPolarHBondContact O-CD1 3.41Å
210G97Very high92.4Very high53 Ų5369.7 Ų69.755%0.54636%0.364SS..SBendtrans71.7-156.5-177.200000113.1V212G210-V212 PolarHBondContact O-N 2.84Å
211R96.3Very high90.6Very high178 Ų17874.6 Ų74.667%0.67240%0.399SS*.SBendtrans-9274.9-173-169.8179.7-76.8171-5111.5P26P26-R211 WeakPolarHBondContact CD-O 3.43Å
212V98.4Very high88Confident10 Ų1086.8 Ų86.86%0.06146%0.457CS..  trans-109.5132.5166.8-172.70000108.3F23 T24 F25 A32 V34 I208 G210F23-V212 HydrophobicContact CB-CG1 4.11Å; F23-V212 HydrophobicContact CD1-CG1 4.39Å; T24-V212 WeakPolarHBondContact O-CG1 3.06Å; F25-V212 HydrophobicContact CD1-CG1 4.05Å; F25-V212 HydrophobicContact CD1-CG2 3.78Å; F25-V212 HydrophobicContact CE1-CB 4.45Å; F25-V212 HydrophobicContact CE1-CG1 3.8Å; F25-V212 HydrophobicContact CE1-CG2 3.74Å; F25-V212 HydrophobicContact CZ-CG1 4.08Å; A32-V212 HydrophobicContact CB-CG2 4.12Å; V34-V212 HydrophobicContact CG2-CG1 3.88Å; I208-V212 HydrophobicContact CG1-CB 4.48Å; I208-V212 HydrophobicContact CG2-CB 3.87Å; I208-V212 HydrophobicContact CG2-CG2 4.43Å; G210-V212 PolarHBondContact O-N 2.84Å
213L97.9Very high87.5Confident80 Ų8089.1 Ų89.142%0.41947%0.468SS..EExtended strand (participates in β ladder)trans-101149.3179.7-54.4178.3000110.6F23 T24 E215F23-L213 CarbonylContact C-O 3.58Å; F23-L213 WeakPolarHBondContact CA-O 3.12Å; T24-L213 PolarHBondContact N-O 3.45Å; T24-L213 PolarHBondContact O-N 3.04Å; L213-E215 HydrophobicContact CB-CG 4.14Å
214I97.6Very high87Confident60 Ų6090.4 Ų90.431%0.30847%0.469SS..EExtended strand (participates in β ladder)trans-106.4119.4164.9-52179.3000107L18 K21 M22 F23 F206 I208L18-I214 HydrophobicContact CD2-CG2 4.42Å; K21-I214 HydrophobicContact CB-CG2 4.08Å; K21-I214 HydrophobicContact CD-CG2 3.66Å; K21-I214 HydrophobicContact CG-CG2 4.44Å; M22-I214 WeakPolarHBondContact O-CA 3.41Å; F23-I214 HydrophobicContact CD1-CG1 3.97Å; F23-I214 HydrophobicContact CE1-CD1 4.13Å; F23-I214 HydrophobicContact CE1-CG1 3.85Å; F206-I214 HydrophobicContact CE2-CD1 3.81Å; F206-I214 HydrophobicContact CZ-CD1 3.56Å; I208-I214 HydrophobicContact CD1-CD1 3.74Å; I208-I214 HydrophobicContact CD1-CG1 3.6Å
215E95.8Very high86.4Confident78 Ų7895.3 Ų95.336%0.36450%0.495SS..EExtended strand (participates in β ladder)trans-127.9159.5-177.6-64.4-179.9101.900110K21 M22 T24 L213K21-E215 CarbonylContact C-O 3Å; K21-E215 WeakPolarHBondContact CA-O 3.22Å; K21-E215 WeakPolarHBondContact CB-O 3.41Å; M22-E215 HydrophobicContact CE-CB 3.87Å; M22-E215 HydrophobicContact CG-CB 4.25Å; M22-E215 PolarHBondContact N-O 2.79Å; M22-E215 PolarHBondContact O-N 3.37Å; T24-E215 WeakPolarHBondContact CB-OE2 3.4Å; T24-E215 PolarHBondContact OG1-OE2 3.38Å; L213-E215 HydrophobicContact CB-CG 4.14Å
216N94.9Very high85.8Confident121 Ų12196.2 Ų96.265%0.64750%0.502SS*.EExtended strand (participates in β ladder)trans-67.1142.4168.3-65.6-29.5000108.7D20 Q218D20-N216 CarbonylContact O-C 3.58Å; D20-N216 WeakPolarHBondContact O-CA 3.36Å; N216-Q218 PolarHBondContact O-N 2.97Å
217Q87.4Confident85.1Confident48 Ų48101.3 Ų101.322%0.22453%0.529CS..  trans-58.5136.3173.8-74.8-176.223.500109.9D20 K21 M22 S170 N219D20-Q217 PolarHBondContact O-N 3.4Å; K21-Q217 WeakPolarHBondContact O-CG 3.14Å; K21-Q217 PolarHBondContact O-NE2 3.08Å; M22-Q217 HydrophobicContact CB-CG 4.11Å; S170-Q217 VanDerWaalsContact CB-NE2 3.26Å; S170-Q217 PolarHBondContact OG-NE2 3.24Å; Q217-N219 PolarHBondContact O-N 2.63Å
218Q75.3Confident84.2Confident130 Ų130100.7 Ų100.761%0.60753%0.53SS*.  trans-71.982.7174.4-66.5-177.8-4.700109.4M22 N216 T220M22-Q218 HydrophobicContact CE-CG 4.13Å; N216-Q218 PolarHBondContact O-N 2.97Å; Q218-T220 PolarHBondContact O-N 2.79Å
219N67.6Low83.2Confident118 Ų118103.4 Ų103.463%0.63155%0.545SS*.  trans-74117.4164.5-67.7-31.5000106.7Q217 C221Q217-N219 PolarHBondContact O-N 2.63Å; N219-C221 PolarHBondContact O-N 3.32Å
220T56.4Low82.1Confident120 Ų120106.8 Ų106.874%0.73656%0.563SS**  trans-54.6127.116847.40000107.6Q218 Q222Q218-T220 PolarHBondContact O-N 2.79Å; T220-Q222 PolarHBondContact O-N 2.93Å
221C58.8Low80.8Confident133 Ų133111.3 Ų111.390%0.89957%0.565SS**  trans-50.1115.1169.6-60.90000107.6N219N219-C221 PolarHBondContact O-N 3.32Å
222Q43.2Very low79.4Confident259 Ų259105.2 Ų105.2100%1.2156%0.555SS**  trans-78.20172.9-72.6-168.9-27.800109.9T220T220-Q222 PolarHBondContact O-N 2.93Å

Retrieved 222 of 222 residues in 152.6 ms (Link to these results)

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