A0A087XCY4_POEFO Loading...

ADP-ribosylation factor-like 14 effector protein

AlphaFold DB , UniProt , Accession A0A087XCY4, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 234 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
1M51.9Low77.5Confident222 Ų22278.5 Ų78.5100%1.09448%0.481SS*.  0135.60-80.4-174.4170.500108.9
2P64.8Low78.1Confident108 Ų10875 Ų7570%0.70146%0.457SS*.  trans-65.8135.9175.827.6-32.5000110.4I4P2-I4 HydrophobicContact CB-CG2 4.42Å; P2-I4 PolarHBondContact O-N 3.27Å
3V75.4Confident78.5Confident47 Ų4779.5 Ų79.529%0.28547%0.467SS..  trans-81.5111.2173.4178.70000106.9F14 F22 C52V3-F14 HydrophobicContact CB-CB 3.76Å; V3-F14 HydrophobicContact CB-CG 4.43Å; V3-F14 HydrophobicContact CG1-CB 4.38Å; V3-F14 WeakPolarHBondContact O-CB 2.98Å; V3-F14 PolarHBondContact O-N 2.88Å; V3-F22 HydrophobicContact CG1-CB 4.13Å; V3-F22 HydrophobicContact CG1-CD1 3.85Å; V3-F22 HydrophobicContact CG1-CE1 4.47Å; V3-F22 HydrophobicContact CG1-CG 3.97Å; V3-C52 WeakPolarHBondContact CG1-SG 3.26Å
4I82.6Confident78.6Confident106 Ų10682.9 Ų82.954%0.54447%0.473SS..BIsolated β-bridgetrans-116.2148-179.359.9172.3000110.2P2 A6 K13 C52P2-I4 HydrophobicContact CB-CG2 4.42Å; P2-I4 PolarHBondContact O-N 3.27Å; I4-A6 PolarHBondContact O-N 2.9Å; I4-K13 HydrophobicContact CG2-CB 4.36Å; I4-C52 PolarHBondContact O-SG 2.88Å
5C86Confident78.6Confident10 Ų1082.3 Ų82.37%0.06847%0.471CS..BIsolated β-bridgetrans-66.1133.1175.1-165.60000110.8A7 C10 N12 F22 C54C5-A7 VanDerWaalsContact C-N 3.26Å; C5-A7 PolarHBondContact SG-N 3.07Å; C5-C10 HydrophobicContact CB-CB 4.03Å; C5-C10 VanDerWaalsContact CB-SG 3.56Å; C5-C10 VanDerWaalsContact SG-SG 3.67Å; C5-N12 HydrophobicContact CB-CB 4.26Å; C5-N12 PolarHBondContact N-O 3.38Å; C5-F22 HydrophobicContact CB-CE1 4.42Å; C5-C54 PolarHBondContact SG-N 2.97Å; C5-C54 VanDerWaalsContact SG-N 3.4Å
6A85.2Confident77.9Confident28 Ų2889.7 Ų89.723%0.23150%0.497CS..  trans-82.7-2.5175.800000113.1I4 C52 L53I4-A6 PolarHBondContact O-N 2.9Å; A6-C52 WeakPolarHBondContact CB-O 3.35Å; A6-C52 PolarHBondContact N-O 3.02Å; A6-L53 HydrophobicContact CB-CD2 4.3Å
7A83.6Confident77.5Confident5 Ų589.4 Ų89.44%0.04152%0.518CS..SBendtrans-70131.7-178.800000111.9C5 G9 C10 L40 L53 H57 F81C5-A7 VanDerWaalsContact C-N 3.26Å; C5-A7 PolarHBondContact SG-N 3.07Å; A7-G9 PolarHBondContact O-N 3.25Å; A7-C10 HydrophobicContact CB-CB 3.69Å; A7-C10 WeakPolarHBondContact O-CB 3.46Å; A7-C10 PolarHBondContact O-N 3.26Å; A7-L40 HydrophobicContact CB-CD2 3.73Å; A7-L53 HydrophobicContact CB-CD2 4Å; A7-H57 WeakPolarHBondContact CB-NE2 3.46Å; A7-F81 HydrophobicContact CB-CE1 3.9Å; A7-F81 HydrophobicContact CB-CZ 4.44Å
8P79.1Confident77.4Confident81 Ų8186.9 Ų86.953%0.52651%0.507SS..THydrogen-bonded Turntrans-62.1127.3176.520.9-25.2000109.8C10 L40P8-C10 VanDerWaalsContact C-N 3.33Å; P8-L40 VanDerWaalsContact CG-O 3.23Å; P8-L40 WeakPolarHBondContact CG-O 3.01Å
9G77.8Confident77.3Confident81 Ų8192.2 Ų92.284%0.83553%0.527SS*.THydrogen-bonded Turntrans83.7-0.3-176.500000115.1A7A7-G9 PolarHBondContact O-N 3.25Å
10C84.1Confident77.4Confident21 Ų2189.5 Ų89.514%0.14251%0.51CS..  trans-95.1123176.2-170.10000111.3C5 A7 P8 N12 H57C5-C10 HydrophobicContact CB-CB 4.03Å; C5-C10 VanDerWaalsContact CB-SG 3.56Å; C5-C10 VanDerWaalsContact SG-SG 3.67Å; A7-C10 HydrophobicContact CB-CB 3.69Å; A7-C10 WeakPolarHBondContact O-CB 3.46Å; A7-C10 PolarHBondContact O-N 3.26Å; P8-C10 VanDerWaalsContact C-N 3.33Å; C10-N12 VanDerWaalsContact SG-CB 3.59Å; C10-N12 PolarHBondContact SG-ND2 2.86Å; C10-N12 VanDerWaalsContact SG-ND2 3.43Å; C10-H57 WeakPolarHBondContact CB-NE2 3.26Å; C10-H57 PolarHBondContact SG-NE2 2.72Å
11N82.2Confident77.5Confident154 Ų15490.1 Ų90.182%0.82450%0.504SS*.  trans-10214.4178.3-64.9-54.3000112.7K13N11-K13 PolarHBondContact O-N 2.8Å
12N84.5Confident78.9Confident37 Ų3781.4 Ų81.420%0.19846%0.46CS..  trans-68.3121.9-178.2-71.5-20.1000110.7C5 C10 I20 F22 C54 E56C5-N12 HydrophobicContact CB-CB 4.26Å; C5-N12 PolarHBondContact N-O 3.38Å; C10-N12 VanDerWaalsContact SG-CB 3.59Å; C10-N12 PolarHBondContact SG-ND2 2.86Å; C10-N12 VanDerWaalsContact SG-ND2 3.43Å; N12-I20 HydrophobicContact CB-CD1 4.46Å; N12-F22 HydrophobicContact CB-CZ 4.45Å; N12-C54 HydrophobicContact CB-CB 4.29Å; N12-C54 PolarHBondContact ND2-SG 2.82Å; N12-E56 PolarHBondContact ND2-OE2 3.25Å
13K83.6Confident79.7Confident134 Ų13477.9 Ų77.958%0.58343%0.433SS*.BIsolated β-bridgetrans-113.7145.7174.758.4172.2-177.4-81.10109.6I4 N11 V15I4-K13 HydrophobicContact CG2-CB 4.36Å; N11-K13 PolarHBondContact O-N 2.8Å; K13-V15 HydrophobicContact CD-CG2 4.46Å; K13-V15 HydrophobicContact CG-CG2 4.06Å; K13-V15 PolarHBondContact O-N 3.46Å
14F80.1Confident80.1Confident126 Ų12681.6 Ų81.655%0.55344%0.442SS*.  trans-66.5117.3176.2-179.6-96.1000110.4V3 F22V3-F14 HydrophobicContact CB-CB 3.76Å; V3-F14 HydrophobicContact CB-CG 4.43Å; V3-F14 HydrophobicContact CG1-CB 4.38Å; V3-F14 WeakPolarHBondContact O-CB 2.98Å; V3-F14 PolarHBondContact O-N 2.88Å; F14-F22 HydrophobicContact CB-CD2 4.18Å; F14-F22 HydrophobicContact CB-CE2 3.8Å; F14-F22 HydrophobicContact CB-CZ 4.15Å; F14-F22 AromaticContact CD2-CD2 3.7Å; F14-F22 HydrophobicContact CD2-CD2 3.7Å; F14-F22 AromaticContact CD2-CE2 3.91Å; F14-F22 HydrophobicContact CD2-CE2 3.91Å; F14-F22 HydrophobicContact CG-CD2 4.45Å; F14-F22 HydrophobicContact CG-CE2 4.36Å
15V78.4Confident80Confident74 Ų7476.9 Ų76.945%0.44842%0.418SS..  trans-123130174.1-176.20000107.8K13 G17 S18K13-V15 HydrophobicContact CD-CG2 4.46Å; K13-V15 HydrophobicContact CG-CG2 4.06Å; K13-V15 PolarHBondContact O-N 3.46Å; V15-G17 PolarHBondContact O-N 2.83Å; V15-G17 VanDerWaalsContact O-N 3.12Å; V15-S18 PolarHBondContact O-N 3.46Å; V15-S18 VanDerWaalsContact O-N 3.12Å; V15-S18 PolarHBondContact O-OG 2.79Å
16K68.1Low79.5Confident201 Ų20177.3 Ų77.387%0.87442%0.42SS*.THydrogen-bonded Turntrans-64.6115.5178.6-168.7179.3-177.5-175.90108.7
17G69.8Low79Confident84 Ų8479.9 Ų79.987%0.86643%0.43SS*.THydrogen-bonded Turntrans106-2.3-176.700000115.3V15V15-G17 PolarHBondContact O-N 2.83Å; V15-G17 VanDerWaalsContact O-N 3.12Å
18S76.6Confident78.6Confident46 Ų4684.8 Ų84.832%0.32246%0.464SS..  trans-78.8144.3170.165.30000111.5V15 I20V15-S18 PolarHBondContact O-N 3.46Å; V15-S18 VanDerWaalsContact O-N 3.12Å; V15-S18 PolarHBondContact O-OG 2.79Å; S18-I20 PolarHBondContact O-N 3.1Å
19E75.6Confident78.4Confident187 Ų18784.8 Ų84.887%0.87446%0.455SS*.SBendtrans-68.7-11.5172.9-63.8-177.7170.300113.2R21E19-R21 PolarHBondContact O-N 2.8Å
20I78.9Confident78.4Confident38 Ų3885.2 Ų85.220%0.19544%0.443CS..  trans-72.9115.8-179.9-56.9176.2000110.1N12 S18 F22 C54N12-I20 HydrophobicContact CB-CD1 4.46Å; S18-I20 PolarHBondContact O-N 3.1Å; I20-F22 HydrophobicContact CG2-CE2 3.95Å; I20-F22 HydrophobicContact CG2-CZ 4.19Å; I20-C54 HydrophobicContact CG2-CB 3.46Å; I20-C54 VanDerWaalsContact CG2-CB 3.46Å
21R79.5Confident78.2Confident103 Ų10391.2 Ų91.239%0.38947%0.469SS..  trans-93.7146.6175.4-67176.2171.1163.3-5.5110E19 Y23 C54 S55 Q70E19-R21 PolarHBondContact O-N 2.8Å; R21-Y23 HydrophobicContact CB-CE2 3.78Å; R21-C54 CarbonylContact O-C 3.47Å; R21-C54 VanDerWaalsContact O-CA 3.26Å; R21-C54 WeakPolarHBondContact O-CA 3.48Å; R21-S55 PolarHBondContact N-OG 3.41Å; R21-S55 VanDerWaalsContact N-OG 3.17Å; R21-S55 PolarHBondContact O-N 2.93Å; R21-Q70 VanDerWaalsContact NH1-CD 3.28Å; R21-Q70 VanDerWaalsContact NH1-CG 3.27Å
22F81.9Confident78.2Confident39 Ų3984.8 Ų84.817%0.17144%0.435CS..EExtended strand (participates in β ladder)trans-112.6127.5179.4-70-100.2000110.6V3 C5 N12 F14 I20 C52 L53 C54V3-F22 HydrophobicContact CG1-CB 4.13Å; V3-F22 HydrophobicContact CG1-CD1 3.85Å; V3-F22 HydrophobicContact CG1-CE1 4.47Å; V3-F22 HydrophobicContact CG1-CG 3.97Å; C5-F22 HydrophobicContact CB-CE1 4.42Å; N12-F22 HydrophobicContact CB-CZ 4.45Å; F14-F22 HydrophobicContact CB-CD2 4.18Å; F14-F22 HydrophobicContact CB-CE2 3.8Å; F14-F22 HydrophobicContact CB-CZ 4.15Å; F14-F22 AromaticContact CD2-CD2 3.7Å; F14-F22 HydrophobicContact CD2-CD2 3.7Å; F14-F22 AromaticContact CD2-CE2 3.91Å; F14-F22 HydrophobicContact CD2-CE2 3.91Å; F14-F22 HydrophobicContact CG-CD2 4.45Å; F14-F22 HydrophobicContact CG-CE2 4.36Å; I20-F22 HydrophobicContact CG2-CE2 3.95Å; I20-F22 HydrophobicContact CG2-CZ 4.19Å; F22-C52 HydrophobicContact CB-CB 4.5Å; F22-L53 CarbonylContact C-O 3.47Å; F22-L53 WeakPolarHBondContact CA-O 3.47Å; F22-C54 HydrophobicContact CE1-CB 4.31Å
23Y81.3Confident78Confident33 Ų3383.2 Ų83.213%0.12943%0.427CS..EExtended strand (participates in β ladder)trans-112.8130.1-179.1-61.8-85.1000110R21 C52 L53 F58 F63 Q70 L72R21-Y23 HydrophobicContact CB-CE2 3.78Å; Y23-C52 CarbonylContact O-C 3.56Å; Y23-C52 WeakPolarHBondContact O-CA 3.1Å; Y23-C52 WeakPolarHBondContact O-CB 3.27Å; Y23-L53 PolarHBondContact N-O 3.31Å; Y23-L53 PolarHBondContact O-N 2.75Å; Y23-F58 HydrophobicContact CD2-CD2 4.24Å; Y23-F58 HydrophobicContact CD2-CE2 4.09Å; Y23-F58 HydrophobicContact CG-CE2 4.45Å; Y23-F63 HydrophobicContact CE1-CE1 4.49Å; Y23-F63 AromaticContact CE2-CE1 3.6Å; Y23-F63 HydrophobicContact CE2-CE1 3.6Å; Y23-F63 HydrophobicContact CE2-CZ 4.35Å; Y23-F63 AromaticContact CZ-CE1 3.58Å; Y23-F63 WeakPolarHBondContact OH-CE1 3.02Å; Y23-Q70 PolarHBondContact OH-O 2.81Å; Y23-L72 HydrophobicContact CD1-CB 3.85Å; Y23-L72 HydrophobicContact CE1-CB 3.96Å; Y23-L72 HydrophobicContact CG-CB 4.38Å
24R82.6Confident77.9Confident126 Ų12680.8 Ų80.848%0.47542%0.424SS..EExtended strand (participates in β ladder)trans-85.8155.8179.8-65-179.3-174-102-0.1111.1P49 C52R24-P49 PolarHBondContact NH1-O 3.3Å; R24-C52 HydrophobicContact CG-CB 4.34Å
25F81.8Confident78Confident7 Ų780.2 Ų80.23%0.03142%0.421CS..  trans-63.2140.8177.5-84.1-102.5000112.3L27 A33 W36 V37 L40 P47 T51 L53F25-L27 VanDerWaalsContact C-N 3.33Å; F25-L27 PolarHBondContact O-N 2.68Å; F25-A33 HydrophobicContact CD1-CB 4.43Å; F25-W36 HydrophobicContact CD1-CB 4.09Å; F25-W36 HydrophobicContact CD1-CD2 4.46Å; F25-W36 AromaticContact CD1-CE3 3.86Å; F25-W36 HydrophobicContact CD1-CE3 3.86Å; F25-W36 HydrophobicContact CD2-CE3 4.41Å; F25-W36 HydrophobicContact CE1-CB 3.56Å; F25-W36 HydrophobicContact CE1-CD2 4.48Å; F25-W36 AromaticContact CE1-CE3 3.93Å; F25-W36 HydrophobicContact CE1-CE3 3.93Å; F25-W36 HydrophobicContact CE1-CG 4.42Å; F25-W36 HydrophobicContact CE2-CE3 4.47Å; F25-W36 HydrophobicContact CG-CE3 4.14Å; F25-W36 HydrophobicContact CZ-CB 4.4Å; F25-W36 HydrophobicContact CZ-CE3 4.24Å; F25-V37 HydrophobicContact CE1-CG2 3.88Å; F25-L40 HydrophobicContact CE1-CD1 4.28Å; F25-L40 HydrophobicContact CZ-CD1 3.59Å; F25-P47 HydrophobicContact CB-CB 3.91Å; F25-P47 HydrophobicContact CD1-CB 3.63Å; F25-P47 HydrophobicContact CD1-CG 4.36Å; F25-P47 HydrophobicContact CD2-CB 4.42Å; F25-P47 HydrophobicContact CE1-CB 4.22Å; F25-P47 HydrophobicContact CG-CB 3.73Å; F25-T51 WeakPolarHBondContact CD2-OG1 3.29Å; F25-T51 PolarHBondContact N-O 3.42Å; F25-L53 HydrophobicContact CE2-CD1 4.35Å; F25-L53 HydrophobicContact CE2-CD2 4.45Å; F25-L53 HydrophobicContact CE2-CG 4.03Å; F25-L53 HydrophobicContact CZ-CD1 4.19Å; F25-L53 HydrophobicContact CZ-CG 4.3Å
26P74.9Confident78.3Confident19 Ų1977.1 Ų77.112%0.12340%0.401CS..  trans-77.278.917930.8-33.8000111.1S28 K29 L32 A33P26-S28 PolarHBondContact O-N 2.88Å; P26-K29 CarbonylContact O-C 3.53Å; P26-K29 PolarHBondContact O-N 3.13Å; P26-L32 HydrophobicContact CB-CD2 3.99Å; P26-L32 HydrophobicContact CG-CB 4.06Å; P26-L32 HydrophobicContact CG-CD2 3.62Å; P26-L32 HydrophobicContact CG-CG 3.76Å; P26-A33 HydrophobicContact CG-CB 4.37Å
27L74.1Confident79Confident82 Ų8268.2 Ų68.243%0.42936%0.363SS..THydrogen-bonded Turntrans-62.2-24.8-179.3-61.9-178.9000113.6F25 K29 P47 P49F25-L27 VanDerWaalsContact C-N 3.33Å; F25-L27 PolarHBondContact O-N 2.68Å; L27-K29 PolarHBondContact O-N 2.89Å; L27-P47 HydrophobicContact CD2-CB 4.36Å; L27-P47 HydrophobicContact CD2-CG 4.48Å; L27-P47 WeakPolarHBondContact CD2-O 3.37Å; L27-P49 HydrophobicContact CD1-CB 3.84Å; L27-P49 HydrophobicContact CD1-CG 4.42Å
28S75.1Confident79.5Confident107 Ų10771.1 Ų71.175%0.74836%0.355SS*.THydrogen-bonded Turntrans-71.4-17.8175.7-51.30000113.3P26P26-S28 PolarHBondContact O-N 2.88Å
29K75.8Confident79.6Confident82 Ų8271 Ų7136%0.35735%0.354SS..  trans-127.582.4-177.9-70.2177.4177.4170.40109.1P26 L27 Q31 L32 A33 E74P26-K29 CarbonylContact O-C 3.53Å; P26-K29 PolarHBondContact O-N 3.13Å; L27-K29 PolarHBondContact O-N 2.89Å; K29-Q31 PolarHBondContact O-N 2.83Å; K29-Q31 VanDerWaalsContact O-N 3.13Å; K29-L32 HydrophobicContact CB-CB 4.04Å; K29-L32 PolarHBondContact O-N 2.75Å; K29-A33 PolarHBondContact O-N 2.87Å; K29-E74 IonicContact NZ-OE1 2.64Å; K29-E74 PolarHBondContact NZ-OE1 2.93Å; K29-E74 IonicContact NZ-OE2 2.72Å; K29-E74 PolarHBondContact NZ-OE2 2.95Å
30P77.9Confident79.7Confident89 Ų8962.5 Ų62.558%0.57831%0.314SS*.Hα-helixtrans-57.3-34.8-175.622-33.1000112.4L32 A33 T34P30-L32 VanDerWaalsContact C-N 3.35Å; P30-L32 PolarHBondContact O-N 3.44Å; P30-A33 PolarHBondContact O-N 3.42Å; P30-T34 PolarHBondContact O-N 3.45Å; P30-T34 PolarHBondContact O-OG1 3.48Å
31Q80Confident79.5Confident148 Ų14862.8 Ų62.869%0.69233%0.327SS*.Hα-helixtrans-59.4-41.2176.3-64-67.3-9.200113.3K29 K35K29-Q31 PolarHBondContact O-N 2.83Å; K29-Q31 VanDerWaalsContact O-N 3.13Å; Q31-K35 WeakPolarHBondContact O-CG 3.44Å; Q31-K35 PolarHBondContact O-N 2.93Å; Q31-K35 VanDerWaalsContact O-N 3.17Å
32L80.9Confident79.2Confident19 Ų1959.9 Ų59.910%0.09932%0.318CS..Hα-helixtrans-74.5-40.3178.2-177.164.6000110.6P26 K29 P30 T34 K35 W36 E74 V77P26-L32 HydrophobicContact CB-CD2 3.99Å; P26-L32 HydrophobicContact CG-CB 4.06Å; P26-L32 HydrophobicContact CG-CD2 3.62Å; P26-L32 HydrophobicContact CG-CG 3.76Å; K29-L32 HydrophobicContact CB-CB 4.04Å; K29-L32 PolarHBondContact O-N 2.75Å; P30-L32 VanDerWaalsContact C-N 3.35Å; P30-L32 PolarHBondContact O-N 3.44Å; L32-T34 VanDerWaalsContact C-N 3.3Å; L32-T34 PolarHBondContact O-N 2.95Å; L32-K35 WeakPolarHBondContact O-CB 3.39Å; L32-K35 PolarHBondContact O-N 3.21Å; L32-K35 VanDerWaalsContact O-N 3.13Å; L32-W36 PolarHBondContact O-N 2.95Å; L32-E74 WeakPolarHBondContact CD2-O 3.06Å; L32-V77 HydrophobicContact CD1-CG1 4.32Å
33A81.3Confident78.5Confident4 Ų466.4 Ų66.43%0.03335%0.346CS..Hα-helixtrans-59.7-41.5174.500000111.5F25 P26 K29 P30 K35 W36 V37 P47F25-A33 HydrophobicContact CD1-CB 4.43Å; P26-A33 HydrophobicContact CG-CB 4.37Å; K29-A33 PolarHBondContact O-N 2.87Å; P30-A33 PolarHBondContact O-N 3.42Å; A33-K35 PolarHBondContact O-N 2.97Å; A33-W36 WeakPolarHBondContact O-CB 3.34Å; A33-W36 PolarHBondContact O-N 3.23Å; A33-V37 WeakPolarHBondContact O-CG2 3.25Å; A33-V37 PolarHBondContact O-N 2.93Å; A33-P47 HydrophobicContact CB-CG 4.11Å
34T80.8Confident77.9Confident83 Ų8372.7 Ų72.751%0.50938%0.382SS..Hα-helixtrans-62.2-41.6173.5-57.40000111.7P30 L32 W36 V37 Q38P30-T34 PolarHBondContact O-N 3.45Å; P30-T34 PolarHBondContact O-OG1 3.48Å; L32-T34 VanDerWaalsContact C-N 3.3Å; L32-T34 PolarHBondContact O-N 2.95Å; T34-W36 VanDerWaalsContact C-N 3.31Å; T34-W36 PolarHBondContact O-N 2.91Å; T34-V37 PolarHBondContact O-N 2.79Å; T34-Q38 VanDerWaalsContact O-CB 3.29Å; T34-Q38 WeakPolarHBondContact O-CB 3.48Å; T34-Q38 PolarHBondContact O-N 3.31Å
35K82.4Confident77.4Confident114 Ų11470.1 Ų70.150%0.49637%0.374SS..Hα-helixtrans-60.9-40.3174.3-71.8175.6-177-178.60111.9Q31 L32 A33 Q38 S39 V77Q31-K35 WeakPolarHBondContact O-CG 3.44Å; Q31-K35 PolarHBondContact O-N 2.93Å; Q31-K35 VanDerWaalsContact O-N 3.17Å; L32-K35 WeakPolarHBondContact O-CB 3.39Å; L32-K35 PolarHBondContact O-N 3.21Å; L32-K35 VanDerWaalsContact O-N 3.13Å; A33-K35 PolarHBondContact O-N 2.97Å; K35-Q38 PolarHBondContact O-N 2.77Å; K35-S39 WeakPolarHBondContact O-CB 3.42Å; K35-S39 PolarHBondContact O-N 3.16Å; K35-S39 PolarHBondContact O-OG 3.04Å; K35-S39 VanDerWaalsContact O-OG 3.13Å; K35-V77 HydrophobicContact CB-CG1 3.79Å; K35-V77 HydrophobicContact CD-CG1 4.18Å
36W84.4Confident77.1Confident8 Ų876.4 Ų76.43%0.0341%0.407CS..Hα-helixtrans-63.7-46.1175.3-74.429.6000111.8F25 L32 A33 T34 Q38 S39 L40 L53 F58 L72 A76 P78F25-W36 HydrophobicContact CD1-CB 4.09Å; F25-W36 HydrophobicContact CD1-CD2 4.46Å; F25-W36 AromaticContact CD1-CE3 3.86Å; F25-W36 HydrophobicContact CD1-CE3 3.86Å; F25-W36 HydrophobicContact CD2-CE3 4.41Å; F25-W36 HydrophobicContact CE1-CB 3.56Å; F25-W36 HydrophobicContact CE1-CD2 4.48Å; F25-W36 AromaticContact CE1-CE3 3.93Å; F25-W36 HydrophobicContact CE1-CE3 3.93Å; F25-W36 HydrophobicContact CE1-CG 4.42Å; F25-W36 HydrophobicContact CE2-CE3 4.47Å; F25-W36 HydrophobicContact CG-CE3 4.14Å; F25-W36 HydrophobicContact CZ-CB 4.4Å; F25-W36 HydrophobicContact CZ-CE3 4.24Å; L32-W36 PolarHBondContact O-N 2.95Å; A33-W36 WeakPolarHBondContact O-CB 3.34Å; A33-W36 PolarHBondContact O-N 3.23Å; T34-W36 VanDerWaalsContact C-N 3.31Å; T34-W36 PolarHBondContact O-N 2.91Å; W36-Q38 VanDerWaalsContact C-N 3.31Å; W36-Q38 PolarHBondContact O-N 3.17Å; W36-S39 PolarHBondContact O-N 3.46Å; W36-L40 WeakPolarHBondContact O-CB 3.41Å; W36-L40 WeakPolarHBondContact O-CD1 3.36Å; W36-L40 WeakPolarHBondContact O-CG 3.35Å; W36-L40 PolarHBondContact O-N 2.82Å; W36-L53 HydrophobicContact CD2-CD1 4.31Å; W36-L53 HydrophobicContact CE3-CD1 3.52Å; W36-L53 HydrophobicContact CE3-CG 4.41Å; W36-L53 HydrophobicContact CZ3-CD1 3.89Å; W36-L53 HydrophobicContact CZ3-CG 4.47Å; W36-F58 HydrophobicContact CD2-CE1 4.5Å; W36-F58 HydrophobicContact CE3-CZ 4.24Å; W36-F58 AromaticContact CH2-CE1 3.76Å; W36-F58 HydrophobicContact CH2-CE1 3.76Å; W36-F58 AromaticContact CH2-CZ 3.44Å; W36-F58 HydrophobicContact CH2-CZ 3.44Å; W36-F58 VanDerWaalsContact CH2-CZ 3.44Å; W36-F58 AromaticContact CZ2-CE1 3.64Å; W36-F58 HydrophobicContact CZ2-CE1 3.64Å; W36-F58 AromaticContact CZ2-CZ 3.86Å; W36-F58 HydrophobicContact CZ2-CZ 3.86Å; W36-F58 HydrophobicContact CZ3-CE1 4.24Å; W36-F58 AromaticContact CZ3-CZ 3.66Å; W36-F58 HydrophobicContact CZ3-CZ 3.66Å; W36-L72 HydrophobicContact CH2-CD2 3.49Å; W36-L72 VanDerWaalsContact CH2-CD2 3.49Å; W36-L72 HydrophobicContact CZ2-CD2 3.34Å; W36-A76 PolarHBondContact NE1-O 3.13Å; W36-P78 HydrophobicContact CB-CG 4.36Å; W36-P78 HydrophobicContact CD2-CG 4.49Å; W36-P78 HydrophobicContact CG-CG 4.21Å
37V83.3Confident76.9Confident14 Ų1476.9 Ų76.99%0.08541%0.41CS..Hα-helixtrans-60.9-40.7176.31700000111.6F25 A33 T34 L40 G41 M42 F45 P47F25-V37 HydrophobicContact CE1-CG2 3.88Å; A33-V37 WeakPolarHBondContact O-CG2 3.25Å; A33-V37 PolarHBondContact O-N 2.93Å; T34-V37 PolarHBondContact O-N 2.79Å; V37-L40 WeakPolarHBondContact O-CB 2.91Å; V37-L40 PolarHBondContact O-N 3.26Å; V37-G41 PolarHBondContact O-N 3.45Å; V37-M42 HydrophobicContact CG1-CB 4.22Å; V37-M42 WeakPolarHBondContact CG1-O 3.31Å; V37-M42 PolarHBondContact O-N 3.04Å; V37-M42 VanDerWaalsContact O-N 3.16Å; V37-F45 HydrophobicContact CG1-CB 4Å; V37-F45 HydrophobicContact CG2-CD1 4.02Å; V37-P47 HydrophobicContact CG2-CG 4.44Å
38Q79.9Confident77.1Confident146 Ų14676 Ų7668%0.68241%0.408SS*.Hα-helixtrans-66.6-44.3175.8-176.2178.9-3.100111.8T34 K35 W36 L40 G41T34-Q38 VanDerWaalsContact O-CB 3.29Å; T34-Q38 WeakPolarHBondContact O-CB 3.48Å; T34-Q38 PolarHBondContact O-N 3.31Å; K35-Q38 PolarHBondContact O-N 2.77Å; W36-Q38 VanDerWaalsContact C-N 3.31Å; W36-Q38 PolarHBondContact O-N 3.17Å; Q38-L40 PolarHBondContact O-N 2.91Å; Q38-G41 PolarHBondContact O-N 3.47Å
39S78.4Confident76.9Confident44 Ų4474.7 Ų74.731%0.30840%0.397SS..Hα-helixtrans-59.2-37.4174.3-73.30000112K35 W36 G41 P78 F81K35-S39 WeakPolarHBondContact O-CB 3.42Å; K35-S39 PolarHBondContact O-N 3.16Å; K35-S39 PolarHBondContact O-OG 3.04Å; K35-S39 VanDerWaalsContact O-OG 3.13Å; W36-S39 PolarHBondContact O-N 3.46Å; S39-G41 PolarHBondContact O-N 2.94Å; S39-P78 WeakPolarHBondContact CB-O 3.46Å; S39-P78 PolarHBondContact OG-O 3.36Å; S39-F81 WeakPolarHBondContact O-CD2 3.17Å
40L79Confident76.9Confident8 Ų876.4 Ų76.44%0.04241%0.41CS..THydrogen-bonded Turntrans-72-7.8175.7-72.6162.4000113.8A7 P8 F25 W36 V37 Q38 M42 L53 F81A7-L40 HydrophobicContact CB-CD2 3.73Å; P8-L40 VanDerWaalsContact CG-O 3.23Å; P8-L40 WeakPolarHBondContact CG-O 3.01Å; F25-L40 HydrophobicContact CE1-CD1 4.28Å; F25-L40 HydrophobicContact CZ-CD1 3.59Å; W36-L40 WeakPolarHBondContact O-CB 3.41Å; W36-L40 WeakPolarHBondContact O-CD1 3.36Å; W36-L40 WeakPolarHBondContact O-CG 3.35Å; W36-L40 PolarHBondContact O-N 2.82Å; V37-L40 WeakPolarHBondContact O-CB 2.91Å; V37-L40 PolarHBondContact O-N 3.26Å; Q38-L40 PolarHBondContact O-N 2.91Å; L40-M42 HydrophobicContact CB-CE 4.11Å; L40-M42 HydrophobicContact CB-CG 4.08Å; L40-M42 HydrophobicContact CD1-CE 3.71Å; L40-M42 PolarHBondContact O-N 3.19Å; L40-L53 HydrophobicContact CD1-CD1 4.07Å; L40-L53 HydrophobicContact CD1-CD2 3.98Å; L40-L53 HydrophobicContact CD2-CD2 3.85Å; L40-F81 HydrophobicContact CD2-CE1 3.61Å; L40-F81 HydrophobicContact CD2-CE2 3.77Å; L40-F81 HydrophobicContact CD2-CZ 3.11Å; L40-F81 HydrophobicContact CG-CE2 3.92Å; L40-F81 HydrophobicContact CG-CZ 3.77Å
41G74Confident77.1Confident44 Ų4473 Ų7345%0.45439%0.387SS..THydrogen-bonded Turntrans68.912.5-176.100000114.2V37 Q38 S39 K43V37-G41 PolarHBondContact O-N 3.45Å; Q38-G41 PolarHBondContact O-N 3.47Å; S39-G41 PolarHBondContact O-N 2.94Å; G41-K43 PolarHBondContact O-N 2.92Å
42M74.3Confident77.4Confident41 Ų4166 Ų6620%0.20236%0.355CS..  trans-86.2105-179.7-63-170.3-54.400110.2V37 L40 F45V37-M42 HydrophobicContact CG1-CB 4.22Å; V37-M42 WeakPolarHBondContact CG1-O 3.31Å; V37-M42 PolarHBondContact O-N 3.04Å; V37-M42 VanDerWaalsContact O-N 3.16Å; L40-M42 HydrophobicContact CB-CE 4.11Å; L40-M42 HydrophobicContact CB-CG 4.08Å; L40-M42 HydrophobicContact CD1-CE 3.71Å; L40-M42 PolarHBondContact O-N 3.19Å; M42-F45 HydrophobicContact CB-CB 3.81Å; M42-F45 HydrophobicContact CE-CB 3.82Å; M42-F45 HydrophobicContact CE-CD1 3.3Å; M42-F45 HydrophobicContact CE-CD2 4.03Å; M42-F45 HydrophobicContact CE-CE1 3.69Å; M42-F45 HydrophobicContact CE-CE2 4.37Å; M42-F45 HydrophobicContact CE-CG 3.45Å; M42-F45 VanDerWaalsContact CE-CG 3.45Å; M42-F45 HydrophobicContact CE-CZ 4.19Å; M42-F45 HydrophobicContact SD-CB 4.29Å; M42-F45 HydrophobicContact SD-CD1 4.39Å; M42-F45 HydrophobicContact SD-CD2 4.07Å; M42-F45 HydrophobicContact SD-CE2 4.43Å; M42-F45 HydrophobicContact SD-CG 4.01Å
43K66.8Low77.6Confident177 Ų17765.1 Ų65.177%0.7735%0.35SS*.THydrogen-bonded Turntrans-79.2128.6173.4-60.3176.8-174.4176.60108.7G41G41-K43 PolarHBondContact O-N 2.92Å
44N67.3Low77.8Confident164 Ų16464.9 Ų64.988%0.87735%0.349SS*.THydrogen-bonded Turntrans7121.7178-46.9-44.6000117
45F73.8Confident77.8Confident72 Ų7262 Ų6232%0.31633%0.332SS..  trans-82.4129.4174.6-175.3-100.8000112V37 M42 P47 T51V37-F45 HydrophobicContact CG1-CB 4Å; V37-F45 HydrophobicContact CG2-CD1 4.02Å; M42-F45 HydrophobicContact CB-CB 3.81Å; M42-F45 HydrophobicContact CE-CB 3.82Å; M42-F45 HydrophobicContact CE-CD1 3.3Å; M42-F45 HydrophobicContact CE-CD2 4.03Å; M42-F45 HydrophobicContact CE-CE1 3.69Å; M42-F45 HydrophobicContact CE-CE2 4.37Å; M42-F45 HydrophobicContact CE-CG 3.45Å; M42-F45 VanDerWaalsContact CE-CG 3.45Å; M42-F45 HydrophobicContact CE-CZ 4.19Å; M42-F45 HydrophobicContact SD-CB 4.29Å; M42-F45 HydrophobicContact SD-CD1 4.39Å; M42-F45 HydrophobicContact SD-CD2 4.07Å; M42-F45 HydrophobicContact SD-CE2 4.43Å; M42-F45 HydrophobicContact SD-CG 4.01Å; F45-P47 HydrophobicContact CE1-CB 4.38Å; F45-P47 WeakPolarHBondContact O-CD 3.49Å; F45-T51 HydrophobicContact CE1-CG2 3.95Å; F45-T51 HydrophobicContact CZ-CG2 3.51Å
46I74Confident77.8Confident140 Ų14062 Ų6272%0.71833%0.333SS*.  trans-96.1109.1173.6-57.7176.7000107.9T48I46-T48 PolarHBondContact O-N 3.48Å
47P72.3Confident77.7Confident29 Ų2962.6 Ų62.619%0.18834%0.337CS..  trans-63.7121.317924.4-30.7000109.9F25 L27 A33 V37 F45F25-P47 HydrophobicContact CB-CB 3.91Å; F25-P47 HydrophobicContact CD1-CB 3.63Å; F25-P47 HydrophobicContact CD1-CG 4.36Å; F25-P47 HydrophobicContact CD2-CB 4.42Å; F25-P47 HydrophobicContact CE1-CB 4.22Å; F25-P47 HydrophobicContact CG-CB 3.73Å; L27-P47 HydrophobicContact CD2-CB 4.36Å; L27-P47 HydrophobicContact CD2-CG 4.48Å; L27-P47 WeakPolarHBondContact CD2-O 3.37Å; A33-P47 HydrophobicContact CB-CG 4.11Å; V37-P47 HydrophobicContact CG2-CG 4.44Å; F45-P47 HydrophobicContact CE1-CB 4.38Å; F45-P47 WeakPolarHBondContact O-CD 3.49Å
48T76.7Confident77.6Confident64 Ų6462.2 Ų62.239%0.39333%0.334SS..  trans-96.6158.7174.6630000109.9I46 N50 T51I46-T48 PolarHBondContact O-N 3.48Å; T48-N50 PolarHBondContact O-N 3.29Å; T48-T51 PolarHBondContact N-OG1 3.01Å; T48-T51 WeakPolarHBondContact O-CB 3.19Å; T48-T51 PolarHBondContact O-N 2.93Å; T48-T51 PolarHBondContact O-OG1 3.2Å; T48-T51 VanDerWaalsContact OG1-CG2 3.23Å; T48-T51 WeakPolarHBondContact OG1-CG2 3.42Å
49P72.5Confident77Confident79 Ų7960.8 Ų60.851%0.51332%0.322SS..THydrogen-bonded Turntrans-59.9-16.8179.121.4-33.6000114.5R24 L27R24-P49 PolarHBondContact NH1-O 3.3Å; L27-P49 HydrophobicContact CD1-CB 3.84Å; L27-P49 HydrophobicContact CD1-CG 4.42Å
50N75.9Confident76.4Confident117 Ų11764 Ų6463%0.62634%0.34SS*.THydrogen-bonded Turntrans-89.4-9.5178.1-63.3-21.5000113T48T48-N50 PolarHBondContact O-N 3.29Å
51T81.8Confident75.7Confident17 Ų1768.5 Ų68.510%0.10436%0.364CS..  trans-80.3134.3177.459.70000110.4F25 F45 T48F25-T51 WeakPolarHBondContact CD2-OG1 3.29Å; F25-T51 PolarHBondContact N-O 3.42Å; F45-T51 HydrophobicContact CE1-CG2 3.95Å; F45-T51 HydrophobicContact CZ-CG2 3.51Å; T48-T51 PolarHBondContact N-OG1 3.01Å; T48-T51 WeakPolarHBondContact O-CB 3.19Å; T48-T51 PolarHBondContact O-N 2.93Å; T48-T51 PolarHBondContact O-OG1 3.2Å; T48-T51 VanDerWaalsContact OG1-CG2 3.23Å; T48-T51 WeakPolarHBondContact OG1-CG2 3.42Å
52C86Confident75.5Confident2 Ų267.2 Ų67.21%0.01435%0.348CS..EExtended strand (participates in β ladder)trans-146.5156.7-177.261.40000111.4V3 I4 A6 F22 Y23 R24V3-C52 WeakPolarHBondContact CG1-SG 3.26Å; I4-C52 PolarHBondContact O-SG 2.88Å; A6-C52 WeakPolarHBondContact CB-O 3.35Å; A6-C52 PolarHBondContact N-O 3.02Å; F22-C52 HydrophobicContact CB-CB 4.5Å; Y23-C52 CarbonylContact O-C 3.56Å; Y23-C52 WeakPolarHBondContact O-CA 3.1Å; Y23-C52 WeakPolarHBondContact O-CB 3.27Å; R24-C52 HydrophobicContact CG-CB 4.34Å
53L85.8Confident75.3Confident0 Ų066.4 Ų66.40%034%0.343CS..EExtended strand (participates in β ladder)trans-119.7143.6177.4-64.2178.2000109.2A6 A7 F22 Y23 F25 W36 L40 F58 P78A6-L53 HydrophobicContact CB-CD2 4.3Å; A7-L53 HydrophobicContact CB-CD2 4Å; F22-L53 CarbonylContact C-O 3.47Å; F22-L53 WeakPolarHBondContact CA-O 3.47Å; Y23-L53 PolarHBondContact N-O 3.31Å; Y23-L53 PolarHBondContact O-N 2.75Å; F25-L53 HydrophobicContact CE2-CD1 4.35Å; F25-L53 HydrophobicContact CE2-CD2 4.45Å; F25-L53 HydrophobicContact CE2-CG 4.03Å; F25-L53 HydrophobicContact CZ-CD1 4.19Å; F25-L53 HydrophobicContact CZ-CG 4.3Å; W36-L53 HydrophobicContact CD2-CD1 4.31Å; W36-L53 HydrophobicContact CE3-CD1 3.52Å; W36-L53 HydrophobicContact CE3-CG 4.41Å; W36-L53 HydrophobicContact CZ3-CD1 3.89Å; W36-L53 HydrophobicContact CZ3-CG 4.47Å; L40-L53 HydrophobicContact CD1-CD1 4.07Å; L40-L53 HydrophobicContact CD1-CD2 3.98Å; L40-L53 HydrophobicContact CD2-CD2 3.85Å; L53-F58 HydrophobicContact CB-CE2 3.72Å; L53-F58 HydrophobicContact CB-CZ 3.9Å; L53-F58 HydrophobicContact CD1-CE2 4.46Å; L53-F58 HydrophobicContact CD1-CZ 3.86Å; L53-P78 HydrophobicContact CD1-CB 4.38Å; L53-P78 HydrophobicContact CD1-CG 4.04Å
54C84.4Confident75.2Confident0 Ų064.8 Ų64.80%033%0.332CS..EExtended strand (participates in β ladder)trans-79.3159.5175.5570000111.5C5 N12 I20 R21 F22 E56 H57 F58C5-C54 PolarHBondContact SG-N 2.97Å; C5-C54 VanDerWaalsContact SG-N 3.4Å; N12-C54 HydrophobicContact CB-CB 4.29Å; N12-C54 PolarHBondContact ND2-SG 2.82Å; I20-C54 HydrophobicContact CG2-CB 3.46Å; I20-C54 VanDerWaalsContact CG2-CB 3.46Å; R21-C54 CarbonylContact O-C 3.47Å; R21-C54 VanDerWaalsContact O-CA 3.26Å; R21-C54 WeakPolarHBondContact O-CA 3.48Å; F22-C54 HydrophobicContact CE1-CB 4.31Å; C54-E56 PolarHBondContact O-N 3.03Å; C54-H57 PolarHBondContact O-N 3.03Å; C54-H57 PolarHBondContact SG-CD2 2.7Å; C54-H57 PolarHBondContact SG-NE2 3.14Å; C54-H57 VanDerWaalsContact SG-NE2 3.36Å; C54-F58 WeakPolarHBondContact O-CD2 2.94Å
55S81.9Confident75Confident21 Ų2162.3 Ų62.315%0.14732%0.319CS..G310 helixtrans-54.5-32.417943.60000113.3R21 H57 F58 F63R21-S55 PolarHBondContact N-OG 3.41Å; R21-S55 VanDerWaalsContact N-OG 3.17Å; R21-S55 PolarHBondContact O-N 2.93Å; S55-H57 PolarHBondContact O-N 3.17Å; S55-H57 VanDerWaalsContact O-N 3.16Å; S55-F58 PolarHBondContact O-N 3.1Å; S55-F63 WeakPolarHBondContact O-CZ 2.88Å
56E82.1Confident74.1Confident114 Ų11467.1 Ų67.153%0.53334%0.337SS..G310 helixtrans-61-23.5-178.9-64.1-172.9148.400114.6N12 C54 F58N12-E56 PolarHBondContact ND2-OE2 3.25Å; C54-E56 PolarHBondContact O-N 3.03Å; E56-F58 PolarHBondContact O-N 2.76Å
57H81.9Confident72.8Confident22 Ų2264.9 Ų64.910%0.10233%0.326CS..G310 helixtrans-82.5-6.2178.5-64.7-53.6000113.5A7 C10 C54 S55 P78 T79 I80 F81A7-H57 WeakPolarHBondContact CB-NE2 3.46Å; C10-H57 WeakPolarHBondContact CB-NE2 3.26Å; C10-H57 PolarHBondContact SG-NE2 2.72Å; C54-H57 PolarHBondContact O-N 3.03Å; C54-H57 PolarHBondContact SG-CD2 2.7Å; C54-H57 PolarHBondContact SG-NE2 3.14Å; C54-H57 VanDerWaalsContact SG-NE2 3.36Å; S55-H57 PolarHBondContact O-N 3.17Å; S55-H57 VanDerWaalsContact O-N 3.16Å; H57-P78 HydrophobicContact CB-CB 4.18Å; H57-P78 CarbonylContact O-C 3.58Å; H57-P78 WeakPolarHBondContact O-CA 3.14Å; H57-P78 WeakPolarHBondContact O-CB 3.08Å; H57-T79 PolarHBondContact O-N 2.78Å; H57-I80 PolarHBondContact O-N 2.94Å; H57-F81 HydrophobicContact CB-CE1 4.09Å; H57-F81 HydrophobicContact CB-CZ 3.95Å; H57-F81 AromaticContact CE1-CE1 3.86Å; H57-F81 AromaticContact CG-CE1 3.64Å; H57-F81 AromaticContact CG-CZ 3.96Å; H57-F81 AromaticContact ND1-CD1 3.89Å; H57-F81 AromaticContact ND1-CE1 3.3Å; H57-F81 VanDerWaalsContact ND1-CE1 3.3Å; H57-F81 WeakPolarHBondContact ND1-CE1 3.45Å
58F80.3Confident72.1Confident5 Ų566.7 Ų66.72%0.02235%0.35CS..SBendtrans-109.8140.8178.1-56.7-80.9000109.3Y23 W36 L53 C54 S55 E56 C62 F63 L72 P78Y23-F58 HydrophobicContact CD2-CD2 4.24Å; Y23-F58 HydrophobicContact CD2-CE2 4.09Å; Y23-F58 HydrophobicContact CG-CE2 4.45Å; W36-F58 HydrophobicContact CD2-CE1 4.5Å; W36-F58 HydrophobicContact CE3-CZ 4.24Å; W36-F58 AromaticContact CH2-CE1 3.76Å; W36-F58 HydrophobicContact CH2-CE1 3.76Å; W36-F58 AromaticContact CH2-CZ 3.44Å; W36-F58 HydrophobicContact CH2-CZ 3.44Å; W36-F58 VanDerWaalsContact CH2-CZ 3.44Å; W36-F58 AromaticContact CZ2-CE1 3.64Å; W36-F58 HydrophobicContact CZ2-CE1 3.64Å; W36-F58 AromaticContact CZ2-CZ 3.86Å; W36-F58 HydrophobicContact CZ2-CZ 3.86Å; W36-F58 HydrophobicContact CZ3-CE1 4.24Å; W36-F58 AromaticContact CZ3-CZ 3.66Å; W36-F58 HydrophobicContact CZ3-CZ 3.66Å; L53-F58 HydrophobicContact CB-CE2 3.72Å; L53-F58 HydrophobicContact CB-CZ 3.9Å; L53-F58 HydrophobicContact CD1-CE2 4.46Å; L53-F58 HydrophobicContact CD1-CZ 3.86Å; C54-F58 WeakPolarHBondContact O-CD2 2.94Å; S55-F58 PolarHBondContact O-N 3.1Å; E56-F58 PolarHBondContact O-N 2.76Å; F58-C62 HydrophobicContact CB-CB 4.42Å; F58-F63 HydrophobicContact CB-CE1 4.33Å; F58-F63 HydrophobicContact CB-CE2 3.72Å; F58-F63 HydrophobicContact CB-CZ 3.52Å; F58-F63 HydrophobicContact CD2-CZ 4.46Å; F58-F63 HydrophobicContact CG-CZ 4.37Å; F58-L72 HydrophobicContact CB-CD1 3.54Å; F58-L72 HydrophobicContact CD1-CD1 3.4Å; F58-L72 VanDerWaalsContact CD1-CD1 3.4Å; F58-L72 HydrophobicContact CD1-CD2 3.44Å; F58-L72 VanDerWaalsContact CD1-CD2 3.44Å; F58-L72 HydrophobicContact CD1-CG 4.04Å; F58-L72 HydrophobicContact CD2-CD1 4.13Å; F58-L72 HydrophobicContact CD2-CD2 4.3Å; F58-L72 HydrophobicContact CE1-CD1 4.1Å; F58-L72 HydrophobicContact CE1-CD2 3.19Å; F58-L72 HydrophobicContact CE1-CG 4.25Å; F58-L72 HydrophobicContact CE2-CD2 4.09Å; F58-L72 HydrophobicContact CG-CD1 3.41Å; F58-L72 VanDerWaalsContact CG-CD1 3.41Å; F58-L72 HydrophobicContact CG-CD2 3.99Å; F58-L72 HydrophobicContact CG-CG 4.35Å; F58-L72 HydrophobicContact CZ-CD2 3.53Å; F58-P78 HydrophobicContact CD1-CB 4.05Å; F58-P78 HydrophobicContact CE1-CB 3.8Å; F58-P78 HydrophobicContact CE1-CG 4.19Å; F58-P78 HydrophobicContact CZ-CB 4.32Å
59R68.4Low71Confident116 Ų11670 Ų7044%0.43836%0.359SS..  trans-67.9147.2172.8-68.7176.558.9156.4-0.7109.5D61 C62 F63 I80R59-D61 HydrophobicContact CB-CB 4.48Å; R59-D61 IonicContact CZ-OD2 2.95Å; R59-D61 IonicContact NE-OD2 3.06Å; R59-D61 PolarHBondContact NE-OD2 3.27Å; R59-D61 IonicContact NH2-OD2 3.97Å; R59-D61 PolarHBondContact NH2-OD2 3.31Å; R59-D61 PolarHBondContact O-N 2.84Å; R59-D61 VanDerWaalsContact O-N 3.1Å; R59-C62 WeakPolarHBondContact O-CA 3.32Å; R59-C62 WeakPolarHBondContact O-CB 3.38Å; R59-C62 PolarHBondContact O-N 3.09Å; R59-F63 WeakPolarHBondContact O-CD2 3.47Å; R59-F63 WeakPolarHBondContact O-CE2 3.43Å; R59-I80 HydrophobicContact CB-CD1 4.37Å; R59-I80 HydrophobicContact CG-CD1 3.72Å; R59-I80 HydrophobicContact CG-CG1 3.57Å
60T66.3Low70.6Confident113 Ų11369.9 Ų69.969%0.69335%0.352SS*.G310 helixtrans-49.7-34.6170.147.80000111.9C62 F63T60-C62 PolarHBondContact O-N 2.83Å; T60-F63 PolarHBondContact O-N 2.81Å; T60-F63 VanDerWaalsContact O-N 3.09Å
61D64.1Low70Confident101 Ų10169.8 Ų69.854%0.5435%0.346SS..G310 helixtrans-68.3-20176.9-48.4-38.2000114.3R59 F63R59-D61 HydrophobicContact CB-CB 4.48Å; R59-D61 IonicContact CZ-OD2 2.95Å; R59-D61 IonicContact NE-OD2 3.06Å; R59-D61 PolarHBondContact NE-OD2 3.27Å; R59-D61 IonicContact NH2-OD2 3.97Å; R59-D61 PolarHBondContact NH2-OD2 3.31Å; R59-D61 PolarHBondContact O-N 2.84Å; R59-D61 VanDerWaalsContact O-N 3.1Å; D61-F63 VanDerWaalsContact C-N 3.27Å
62C68.4Low69.4Low17 Ų1769.9 Ų69.912%0.11535%0.346CS..G310 helixtrans-82.4-8.7175.2-66.50000112.3F58 R59 T60 L72 R73 A76F58-C62 HydrophobicContact CB-CB 4.42Å; R59-C62 WeakPolarHBondContact O-CA 3.32Å; R59-C62 WeakPolarHBondContact O-CB 3.38Å; R59-C62 PolarHBondContact O-N 3.09Å; T60-C62 PolarHBondContact O-N 2.83Å; C62-L72 HydrophobicContact CB-CD1 3.81Å; C62-R73 WeakPolarHBondContact O-CB 3.45Å; C62-R73 VanDerWaalsContact O-CG 3.26Å; C62-R73 WeakPolarHBondContact O-CG 3.19Å; C62-R73 PolarHBondContact O-N 3.27Å; C62-A76 HydrophobicContact CB-CB 3.54Å
63F70.2Confident68.3Low24 Ų2473.7 Ų73.711%0.10536%0.36CS..EExtended strand (participates in β ladder)trans-95138175-58-86000109.7Y23 S55 F58 R59 T60 D61 Q70 F71 L72Y23-F63 HydrophobicContact CE1-CE1 4.49Å; Y23-F63 AromaticContact CE2-CE1 3.6Å; Y23-F63 HydrophobicContact CE2-CE1 3.6Å; Y23-F63 HydrophobicContact CE2-CZ 4.35Å; Y23-F63 AromaticContact CZ-CE1 3.58Å; Y23-F63 WeakPolarHBondContact OH-CE1 3.02Å; S55-F63 WeakPolarHBondContact O-CZ 2.88Å; F58-F63 HydrophobicContact CB-CE1 4.33Å; F58-F63 HydrophobicContact CB-CE2 3.72Å; F58-F63 HydrophobicContact CB-CZ 3.52Å; F58-F63 HydrophobicContact CD2-CZ 4.46Å; F58-F63 HydrophobicContact CG-CZ 4.37Å; R59-F63 WeakPolarHBondContact O-CD2 3.47Å; R59-F63 WeakPolarHBondContact O-CE2 3.43Å; T60-F63 PolarHBondContact O-N 2.81Å; T60-F63 VanDerWaalsContact O-N 3.09Å; D61-F63 VanDerWaalsContact C-N 3.27Å; F63-Q70 HydrophobicContact CB-CB 4.22Å; F63-Q70 HydrophobicContact CB-CG 4.43Å; F63-Q70 HydrophobicContact CD1-CB 4.03Å; F63-Q70 HydrophobicContact CG-CB 4.41Å; F63-F71 CarbonylContact C-O 3.25Å; F63-F71 WeakPolarHBondContact CA-O 3.4Å; F63-L72 HydrophobicContact CD1-CD1 4.12Å; F63-L72 HydrophobicContact CE1-CD1 3.91Å; F63-L72 HydrophobicContact CZ-CD1 4.27Å
64R65.8Low66.8Low143 Ų14378.7 Ų78.754%0.5438%0.384SS..EExtended strand (participates in β ladder)trans-108.2127.9161.9-75.9-177.6-155-146.410.3107.6Y66 F71 R73R64-Y66 PolarHBondContact O-N 3.34Å; R64-F71 PolarHBondContact N-O 2.64Å; R64-F71 PolarHBondContact O-N 3.14Å; R64-R73 HydrophobicContact CG-CG 3.68Å; R64-R73 VanDerWaalsContact NH2-CZ 3.32Å
65D62.1Low65.6Low112 Ų11283.4 Ų83.460%0.59941%0.408SS*.EExtended strand (participates in β ladder)trans-77.9116167.3-63.5-67.2000108.1Q70D65-Q70 WeakPolarHBondContact OD1-CG 3.12Å
66Y54.3Low64.8Low173 Ų17382.5 Ų82.568%0.67840%0.403SS*.EExtended strand (participates in β ladder)trans-126.5124.6165.6-133.9-91.7000107R64 G68 K69R64-Y66 PolarHBondContact O-N 3.34Å; Y66-G68 VanDerWaalsContact C-N 3.27Å; Y66-G68 PolarHBondContact O-N 2.97Å; Y66-K69 PolarHBondContact N-O 2.7Å; Y66-K69 VanDerWaalsContact N-O 3.16Å; Y66-K69 PolarHBondContact O-N 2.72Å; Y66-K69 VanDerWaalsContact O-O 3.07Å
67N47.9Very low64Low93 Ų9379 Ų7950%0.49739%0.389SS..THydrogen-bonded Turntrans60.629.5172.5-125.589.4000115.4K69 E226N67-K69 VanDerWaalsContact C-N 3.26Å; N67-K69 PolarHBondContact O-N 2.98Å; N67-E226 PolarHBondContact ND2-OE2 3.2Å; N67-E226 PolarHBondContact OD1-OE2 3.42Å
68G56.7Low63.3Low68 Ų6878 Ų7870%0.70138%0.384SS*.THydrogen-bonded Turntrans76.63.9-17600000115.2Y66Y66-G68 VanDerWaalsContact C-N 3.27Å; Y66-G68 PolarHBondContact O-N 2.97Å
69K54.8Low62.5Low133 Ų13381.3 Ų81.358%0.57841%0.405SS*.EExtended strand (participates in β ladder)trans-109.9126.7174.2-66.7179.5-177.1176.10109.4Y66 N67 F71Y66-K69 PolarHBondContact N-O 2.7Å; Y66-K69 VanDerWaalsContact N-O 3.16Å; Y66-K69 PolarHBondContact O-N 2.72Å; Y66-K69 VanDerWaalsContact O-O 3.07Å; N67-K69 VanDerWaalsContact C-N 3.26Å; N67-K69 PolarHBondContact O-N 2.98Å; K69-F71 HydrophobicContact CB-CD2 4.17Å; K69-F71 HydrophobicContact CB-CE2 3.53Å; K69-F71 HydrophobicContact CB-CZ 4.1Å; K69-F71 HydrophobicContact CD-CZ 4.4Å; K69-F71 WeakPolarHBondContact O-CD2 3.48Å; K69-F71 PolarHBondContact O-N 3.29Å
70Q63.8Low62.1Low77 Ų7779.6 Ų79.636%0.3640%0.404SS..EExtended strand (participates in β ladder)trans-80.9113.4174.4-70.1164.2-13.400109.5R21 Y23 F63 D65R21-Q70 VanDerWaalsContact NH1-CD 3.28Å; R21-Q70 VanDerWaalsContact NH1-CG 3.27Å; Y23-Q70 PolarHBondContact OH-O 2.81Å; F63-Q70 HydrophobicContact CB-CB 4.22Å; F63-Q70 HydrophobicContact CB-CG 4.43Å; F63-Q70 HydrophobicContact CD1-CB 4.03Å; F63-Q70 HydrophobicContact CG-CB 4.41Å; D65-Q70 WeakPolarHBondContact OD1-CG 3.12Å
71F63.5Low61.6Low114 Ų11477.1 Ų77.150%0.538%0.384SS..EExtended strand (participates in β ladder)trans-100136.3171.4-70.3-84.2000110F63 R64 K69F63-F71 CarbonylContact C-O 3.25Å; F63-F71 WeakPolarHBondContact CA-O 3.4Å; R64-F71 PolarHBondContact N-O 2.64Å; R64-F71 PolarHBondContact O-N 3.14Å; K69-F71 HydrophobicContact CB-CD2 4.17Å; K69-F71 HydrophobicContact CB-CE2 3.53Å; K69-F71 HydrophobicContact CB-CZ 4.1Å; K69-F71 HydrophobicContact CD-CZ 4.4Å; K69-F71 WeakPolarHBondContact O-CD2 3.48Å; K69-F71 PolarHBondContact O-N 3.29Å
72L69.3Low60.9Low20 Ų2076.7 Ų76.711%0.10539%0.394CS..EExtended strand (participates in β ladder)trans-75.3130.9173.7-169.776.9000109.5Y23 W36 F58 C62 F63 A76Y23-L72 HydrophobicContact CD1-CB 3.85Å; Y23-L72 HydrophobicContact CE1-CB 3.96Å; Y23-L72 HydrophobicContact CG-CB 4.38Å; W36-L72 HydrophobicContact CH2-CD2 3.49Å; W36-L72 VanDerWaalsContact CH2-CD2 3.49Å; W36-L72 HydrophobicContact CZ2-CD2 3.34Å; F58-L72 HydrophobicContact CB-CD1 3.54Å; F58-L72 HydrophobicContact CD1-CD1 3.4Å; F58-L72 VanDerWaalsContact CD1-CD1 3.4Å; F58-L72 HydrophobicContact CD1-CD2 3.44Å; F58-L72 VanDerWaalsContact CD1-CD2 3.44Å; F58-L72 HydrophobicContact CD1-CG 4.04Å; F58-L72 HydrophobicContact CD2-CD1 4.13Å; F58-L72 HydrophobicContact CD2-CD2 4.3Å; F58-L72 HydrophobicContact CE1-CD1 4.1Å; F58-L72 HydrophobicContact CE1-CD2 3.19Å; F58-L72 HydrophobicContact CE1-CG 4.25Å; F58-L72 HydrophobicContact CE2-CD2 4.09Å; F58-L72 HydrophobicContact CG-CD1 3.41Å; F58-L72 VanDerWaalsContact CG-CD1 3.41Å; F58-L72 HydrophobicContact CG-CD2 3.99Å; F58-L72 HydrophobicContact CG-CG 4.35Å; F58-L72 HydrophobicContact CZ-CD2 3.53Å; C62-L72 HydrophobicContact CB-CD1 3.81Å; F63-L72 HydrophobicContact CD1-CD1 4.12Å; F63-L72 HydrophobicContact CE1-CD1 3.91Å; F63-L72 HydrophobicContact CZ-CD1 4.27Å; L72-A76 HydrophobicContact CD1-CB 3.62Å; L72-A76 HydrophobicContact CD2-CB 3.95Å; L72-A76 HydrophobicContact CG-CB 3.52Å
73R63.2Low59.9Low81 Ų8182 Ų8231%0.30643%0.428SS..PPolyproline II helixtrans-63.2151.1179.7-65.7173.651.9146.4-5112.2C62 R64 D75 A76C62-R73 WeakPolarHBondContact O-CB 3.45Å; C62-R73 VanDerWaalsContact O-CG 3.26Å; C62-R73 WeakPolarHBondContact O-CG 3.19Å; C62-R73 PolarHBondContact O-N 3.27Å; R64-R73 HydrophobicContact CG-CG 3.68Å; R64-R73 VanDerWaalsContact NH2-CZ 3.32Å; R73-D75 WeakPolarHBondContact CB-OD1 3.18Å; R73-D75 IonicContact CZ-OD1 3.65Å; R73-D75 IonicContact CZ-OD2 2.76Å; R73-D75 IonicContact NE-OD1 3.69Å; R73-D75 PolarHBondContact NE-OD1 3.37Å; R73-D75 IonicContact NE-OD2 2.7Å; R73-D75 IonicContact NH2-OD1 2.83Å; R73-D75 IonicContact NH2-OD2 3.25Å; R73-D75 PolarHBondContact NH2-OD2 3.41Å; R73-D75 PolarHBondContact O-N 3.3Å; R73-A76 HydrophobicContact CB-CB 4.24Å; R73-A76 WeakPolarHBondContact O-CB 3.42Å; R73-A76 PolarHBondContact O-N 2.83Å
74E54.2Low58.8Low106 Ų10684.2 Ų84.250%0.49546%0.458SS..THydrogen-bonded Turntrans-68.4-11.7179.8-57.3-162.3119.700114.9K29 L32K29-E74 IonicContact NZ-OE1 2.64Å; K29-E74 PolarHBondContact NZ-OE1 2.93Å; K29-E74 IonicContact NZ-OE2 2.72Å; K29-E74 PolarHBondContact NZ-OE2 2.95Å; L32-E74 WeakPolarHBondContact CD2-O 3.06Å
75D57.7Low57.8Low98 Ų9884.8 Ų84.852%0.52447%0.467SS..THydrogen-bonded Turntrans-104.6-4.4173.959-17.8000112.5R73 V77R73-D75 WeakPolarHBondContact CB-OD1 3.18Å; R73-D75 IonicContact CZ-OD1 3.65Å; R73-D75 IonicContact CZ-OD2 2.76Å; R73-D75 IonicContact NE-OD1 3.69Å; R73-D75 PolarHBondContact NE-OD1 3.37Å; R73-D75 IonicContact NE-OD2 2.7Å; R73-D75 IonicContact NH2-OD1 2.83Å; R73-D75 IonicContact NH2-OD2 3.25Å; R73-D75 PolarHBondContact NH2-OD2 3.41Å; R73-D75 PolarHBondContact O-N 3.3Å; D75-V77 PolarHBondContact O-N 3.41Å
76A65.1Low56.8Low3 Ų387.1 Ų87.13%0.02547%0.474CS..  trans-66.1111.1-178.700000109.6W36 C62 L72 R73W36-A76 PolarHBondContact NE1-O 3.13Å; C62-A76 HydrophobicContact CB-CB 3.54Å; L72-A76 HydrophobicContact CD1-CB 3.62Å; L72-A76 HydrophobicContact CD2-CB 3.95Å; L72-A76 HydrophobicContact CG-CB 3.52Å; R73-A76 HydrophobicContact CB-CB 4.24Å; R73-A76 WeakPolarHBondContact O-CB 3.42Å; R73-A76 PolarHBondContact O-N 2.83Å
77V67.1Low56.3Low40 Ų4083.9 Ų83.924%0.24248%0.476CS..  trans-93.1139.8162.5-68.90000107.4L32 K35 D75 T79L32-V77 HydrophobicContact CD1-CG1 4.32Å; K35-V77 HydrophobicContact CB-CG1 3.79Å; K35-V77 HydrophobicContact CD-CG1 4.18Å; D75-V77 PolarHBondContact O-N 3.41Å; V77-T79 PolarHBondContact O-N 3.44Å; V77-T79 PolarHBondContact O-OG1 2.64Å
78P65.7Low56.1Low1 Ų183.3 Ų83.31%0.00648%0.48CS..  trans-60.3106171.525-30.6000107.3W36 S39 L53 H57 F58 F81W36-P78 HydrophobicContact CB-CG 4.36Å; W36-P78 HydrophobicContact CD2-CG 4.49Å; W36-P78 HydrophobicContact CG-CG 4.21Å; S39-P78 WeakPolarHBondContact CB-O 3.46Å; S39-P78 PolarHBondContact OG-O 3.36Å; L53-P78 HydrophobicContact CD1-CB 4.38Å; L53-P78 HydrophobicContact CD1-CG 4.04Å; H57-P78 HydrophobicContact CB-CB 4.18Å; H57-P78 CarbonylContact O-C 3.58Å; H57-P78 WeakPolarHBondContact O-CA 3.14Å; H57-P78 WeakPolarHBondContact O-CB 3.08Å; F58-P78 HydrophobicContact CD1-CB 4.05Å; F58-P78 HydrophobicContact CE1-CB 3.8Å; F58-P78 HydrophobicContact CE1-CG 4.19Å; F58-P78 HydrophobicContact CZ-CB 4.32Å; P78-F81 HydrophobicContact CB-CD2 4.43Å; P78-F81 HydrophobicContact CB-CE2 3.47Å; P78-F81 VanDerWaalsContact CB-CE2 3.47Å; P78-F81 HydrophobicContact CB-CZ 3.79Å; P78-F81 HydrophobicContact CG-CE2 3.68Å; P78-F81 HydrophobicContact CG-CZ 4.2Å
79T63.2Low55.2Low75 Ų7588.7 Ų88.746%0.4648%0.484SS..  trans-98.5-14.2-169.7-52.60000110.3H57 V77 F81H57-T79 PolarHBondContact O-N 2.78Å; V77-T79 PolarHBondContact O-N 3.44Å; V77-T79 PolarHBondContact O-OG1 2.64Å; T79-F81 PolarHBondContact O-N 2.8Å
80I60.5Low55.2Low80 Ų8089 Ų8941%0.4149%0.49SS..  trans-100.267.8-177.7-45178.8000109H57 R59H57-I80 PolarHBondContact O-N 2.94Å; R59-I80 HydrophobicContact CB-CD1 4.37Å; R59-I80 HydrophobicContact CG-CD1 3.72Å; R59-I80 HydrophobicContact CG-CG1 3.57Å
81F57.1Low54.2Low61 Ų6192.2 Ų92.227%0.26851%0.505SS..  trans-117.480154.2-57-69.5000106A7 S39 L40 H57 P78 T79A7-F81 HydrophobicContact CB-CE1 3.9Å; A7-F81 HydrophobicContact CB-CZ 4.44Å; S39-F81 WeakPolarHBondContact O-CD2 3.17Å; L40-F81 HydrophobicContact CD2-CE1 3.61Å; L40-F81 HydrophobicContact CD2-CE2 3.77Å; L40-F81 HydrophobicContact CD2-CZ 3.11Å; L40-F81 HydrophobicContact CG-CE2 3.92Å; L40-F81 HydrophobicContact CG-CZ 3.77Å; H57-F81 HydrophobicContact CB-CE1 4.09Å; H57-F81 HydrophobicContact CB-CZ 3.95Å; H57-F81 AromaticContact CE1-CE1 3.86Å; H57-F81 AromaticContact CG-CE1 3.64Å; H57-F81 AromaticContact CG-CZ 3.96Å; H57-F81 AromaticContact ND1-CD1 3.89Å; H57-F81 AromaticContact ND1-CE1 3.3Å; H57-F81 VanDerWaalsContact ND1-CE1 3.3Å; H57-F81 WeakPolarHBondContact ND1-CE1 3.45Å; P78-F81 HydrophobicContact CB-CD2 4.43Å; P78-F81 HydrophobicContact CB-CE2 3.47Å; P78-F81 VanDerWaalsContact CB-CE2 3.47Å; P78-F81 HydrophobicContact CB-CZ 3.79Å; P78-F81 HydrophobicContact CG-CE2 3.68Å; P78-F81 HydrophobicContact CG-CZ 4.2Å; T79-F81 PolarHBondContact O-N 2.8Å
82A48.7Very low53Low91 Ų9194.2 Ų94.275%0.75252%0.52SS*.  trans-67164.7172.500000109.9
83P46.3Very low51.7Low129 Ų129103.6 Ų103.684%0.83855%0.554SS**SBend-118.7115-74.530.4-14.5000109.2
84G47.3Very low50.7Low71 Ų71109.9 Ų109.973%0.73258%0.584SS**SBendtrans-156.24.8179.400000115.7
85Q45.7Very low49.8Very low155 Ų155116.5 Ų116.572%0.72461%0.605SS**  trans-122.581.5172.6-66.7-89.1-84.100106.7S87Q85-S87 VanDerWaalsContact C-N 3.33Å; Q85-S87 PolarHBondContact O-N 3.21Å
86E40.2Very low48.7Very low160 Ų160115.1 Ų115.175%0.74861%0.613SS**  trans-53102.9162.4-171.3-154.8112.500107.1S88E86-S88 VanDerWaalsContact C-N 3.32Å; E86-S88 PolarHBondContact O-N 3.17Å; E86-S88 WeakPolarHBondContact OE1-CB 3.03Å; E86-S88 PolarHBondContact OE1-OG 3.13Å
87S45.2Very low47.2Very low105 Ų105121.1 Ų121.173%0.73465%0.649SS**  trans-77.597.5159.1400000104.9Q85 K89Q85-S87 VanDerWaalsContact C-N 3.33Å; Q85-S87 PolarHBondContact O-N 3.21Å; S87-K89 PolarHBondContact O-N 2.77Å
88S43Very low45.7Very low81 Ų81126.5 Ų126.557%0.56668%0.675SS**  trans-60.775172.5-35.50000109.7E86 I90E86-S88 VanDerWaalsContact C-N 3.32Å; E86-S88 PolarHBondContact O-N 3.17Å; E86-S88 WeakPolarHBondContact OE1-CB 3.03Å; E86-S88 PolarHBondContact OE1-OG 3.13Å; S88-I90 VanDerWaalsContact C-N 3.27Å; S88-I90 PolarHBondContact O-N 3.36Å
89K37.4Very low44.7Very low181 Ų181131.1 Ų131.179%0.78771%0.705SS**  trans-79.787.1156.2-86.7-167.7175.2-173.40106.4S87 E91S87-K89 PolarHBondContact O-N 2.77Å; K89-E91 PolarHBondContact O-N 2.94Å
90I54.3Low43.3Very low140 Ų140137.6 Ų137.672%0.71873%0.727SS**  trans-70.187.1161.8-54.4177.2000106.5S88 L92S88-I90 VanDerWaalsContact C-N 3.27Å; S88-I90 PolarHBondContact O-N 3.36Å; I90-L92 HydrophobicContact CG2-CD1 3.48Å; I90-L92 VanDerWaalsContact CG2-CD1 3.48Å; I90-L92 HydrophobicContact CG2-CG 4.01Å; I90-L92 PolarHBondContact O-N 3.42Å
91E42.9Very low42.1Very low144 Ų144141.6 Ų141.667%0.67374%0.744SS**  trans-89.588.2165.5-156.9170.1127.100107.4K89 R93K89-E91 PolarHBondContact O-N 2.94Å; E91-R93 PolarHBondContact O-N 3.07Å
92L40.1Very low41Very low156 Ų156145.5 Ų145.582%0.81777%0.773SS**  trans-6596.2172.9-92.6127.9000109.2I90 K94I90-L92 HydrophobicContact CG2-CD1 3.48Å; I90-L92 VanDerWaalsContact CG2-CD1 3.48Å; I90-L92 HydrophobicContact CG2-CG 4.01Å; I90-L92 PolarHBondContact O-N 3.42Å; L92-K94 PolarHBondContact O-N 3Å
93R41.9Very low40.2Very low217 Ų217147.7 Ų147.782%0.81977%0.772SS**  trans-68.2122.7167.5-64.9-172.1175.41620.1109.2E91 R95E91-R93 PolarHBondContact O-N 3.07Å; R93-R95 PolarHBondContact O-N 3.41Å
94K41.9Very low39.7Very low213 Ų213148.4 Ų148.493%0.92677%0.773SS**  trans-64.6123.2165.3-70.6178.3177.4178.90109.3L92L92-K94 PolarHBondContact O-N 3Å
95R34.9Very low39Very low246 Ų246148.9 Ų148.993%0.92877%0.766SS**  trans-132.1127.5154.9-95.6-176.6172.3160.1-2.9108.5R93R93-R95 PolarHBondContact O-N 3.41Å
96G35Very low38.5Very low68 Ų68149.4 Ų149.470%0.70177%0.773SS**  trans-79.6141.7177.200000112.6
97V32.2Very low38.8Very low129 Ų129150.2 Ų150.278%0.78278%0.777SS**  trans42125135.6-1530000116.6
98I36.4Very low38.5Very low153 Ų153153.9 Ų153.979%0.78579%0.785SS**  -160.3149.277.5-75.7-89.1000110.4
99P44.1Very low38Very low98 Ų98153.3 Ų153.364%0.63679%0.792SS**  trans-88.2158.7-176.523.7-7.8000112.6
100K34.4Very low38.4Very low211 Ų211151.5 Ų151.592%0.91780%0.796SS**  trans-143.3138.9158.2-137.9177.7-177.6-176.40110.5
101E35.3Very low37.6Very low164 Ų164153.2 Ų153.277%0.76681%0.806SS**  trans-102150-154.4-29.7-172.4153.200109.4
102T34.8Very low37.2Very low143 Ų143150.6 Ų150.688%0.87781%0.809SS**  trans175.4102.7135.636.60000111.4
103N31.7Very low37Very low137 Ų137150 Ų15073%0.73381%0.807SS**  trans22.7121.9131.1-16310.9000120.6
104V35.1Very low36.8Very low144 Ų144150 Ų15087%0.87381%0.807SS**  -151.3128116.9-177.80000110
105S33.5Very low36.3Very low82 Ų82147 Ų14757%0.57380%0.801SS**  trans-54.1146.9174.4-57.20000116.7
106N35Very low36.4Very low165 Ų165146 Ų14688%0.88280%0.797SS**  -166.6135.4111-111.9-0.9000113.3
107Q44.7Very low36.3Very low177 Ų177148.8 Ų148.883%0.82779%0.793SS**  trans-82.3170.5176.6-47.7173.624.200108.7
108M39.5Very low36.5Very low182 Ų182151.7 Ų151.790%0.89779%0.79SS**  cis-165.9149.916.746.5172145.800105.9
109G33.6Very low36.3Very low70 Ų70152.5 Ų152.572%0.72279%0.791SS**  144162.270.700000107
110T45.2Very low35.8Very low142 Ų142154.1 Ų154.187%0.87180%0.799SS**  cis-157.3159341.20000108.3
111L37.7Very low35.9Very low176 Ų176149.8 Ų149.892%0.92179%0.79SS**  trans-82.8141.7169.4-66.1161.5000110.6
112A34.7Very low35.6Very low89 Ų89150 Ų15074%0.73679%0.793SS**  trans-145.2109.9150.700000107.7
113D35.2Very low35.6Very low143 Ų143154.2 Ų154.277%0.76579%0.793SS**  trans41.5129.3137.7-79-113000118.8
114R37.3Very low35.8Very low219 Ų219159.4 Ų159.483%0.82680%0.802SS**  cis-174.9133.731.4-113.9156.380-163.58110
115D31.3Very low35.7Very low149 Ų149158.7 Ų158.780%0.79779%0.789SS**  trans-14.8149.1141-148.8-89.8000117.9
116R38.3Very low36.1Very low225 Ų225162.5 Ų162.585%0.84980%0.795SS**  trans126.392.4143.1-155.7165.2-172.6165.32.4114.2
117M31.7Very low36Very low127 Ų127166.6 Ų166.663%0.62680%0.799SS**  89.1120.883.2-179.382.6143.300113.3
118R36.3Very low35.3Very low189 Ų189161.9 Ų161.971%0.71380%0.798SS**  trans58.1117.3150.3-72.3176.2177.9165.9-1.6118.2
119E33.7Very low34.8Very low170 Ų170157 Ų15779%0.79479%0.794SS**  64.111376.9-163.3-175.7-155.500111.8
120T32.5Very low34.6Very low133 Ų133160.6 Ų160.682%0.81679%0.794SS**  trans143.6135164.8420000107.3
121V37.2Very low33.9Very low119 Ų119163.6 Ų163.672%0.72179%0.789SS**  cis-162137.89.2142.70000107.4
122M28.8Very low33.6Very low168 Ų168167 Ų16783%0.82879%0.789SS**  trans5.1127.7144.6-51.1-83.1-144.500118.2
123R34.6Very low33.7Very low232 Ų232168 Ų16888%0.87579%0.791SS**  153.4118.7109.8-90.5-175.4159.8171.7-4.4110.4
124R35.4Very low34.3Very low246 Ų246165.9 Ų165.993%0.92879%0.785SS**  -159.1107.7111.7-159.5158.8178.9167.9-2.3110.7
125E34.1Very low34.3Very low130 Ų130164.8 Ų164.861%0.60779%0.787SS**  trans-59.1152.8164.2-73.9-172.691.600112.4
126K40.7Very low34.4Very low161 Ų161165.9 Ų165.970%0.779%0.787SS**  122111.6114.6-108.9156.8-171.8146.90115.5
127R34.4Very low34.1Very low252 Ų252161.7 Ų161.795%0.95179%0.79SS**  159.8126.6127.7-86.5167.7-170-173.33.8106.2
128G29.2Very low34.2Very low78 Ų78162.3 Ų162.380%0.80480%0.795SS**  cis163.31362.400000108.5
129G29.5Very low34.1Very low80 Ų80162 Ų16283%0.82580%0.804SS**  trans79.7150158.200000118
130M29.9Very low34.1Very low144 Ų144156.9 Ų156.971%0.70980%0.796SS**  cis-177.5121.4-10.6178.673.2151.600105.8
131R29.3Very low34.5Very low206 Ų206156.9 Ų156.978%0.77780%0.801SS**  trans45134.7147.2-52.2179.7-163.8-1425.6118.1
132R31.6Very low34.3Very low246 Ų246161 Ų16193%0.92881%0.808SS**  -165.1134.259.3-69.2170.6-139.3-165.13.4110.8
133S37.5Very low34.9Very low110 Ų110160.8 Ų160.877%0.76981%0.808SS**  trans-107173132.561.60000105.8
134P48.1Very low35Very low99 Ų99157.9 Ų157.964%0.64381%0.809SS**  cis-143.9-175.421.138.3-15.7000114.5
135K36.2Very low34.8Very low197 Ų197154.6 Ų154.686%0.85780%0.804SS**  trans163.197.2142-87169.9-163.3-159.60106.8
136E33Very low34.6Very low171 Ų171152.5 Ų152.580%0.79982%0.817SS**  38115.475.2-66.4-168.4143.200113.9
137C31.9Very low34Very low137 Ų137148.1 Ų148.193%0.92682%0.818SS**  -153.7112.8129.2-128.60000110.4
138I34.4Very low33.8Very low140 Ų140148.5 Ų148.572%0.71882%0.819SS**  trans-97.7137171.6-78.6173.2000107.4
139M34.1Very low33.8Very low183 Ų183148.7 Ų148.790%0.90182%0.821SS**  trans71.4138.9146.1-159.5-178.5-56.400122.6
140G32.9Very low33.9Very low62 Ų62150.3 Ų150.364%0.63982%0.82SS**  trans117.3113.5150.400000112.7
141C41.1Very low34.1Very low134 Ų134155.3 Ų155.391%0.90583%0.83SS**  cis47.293.341.8-1310000112.3
142K34.8Very low34.2Very low204 Ų204149.6 Ų149.689%0.88784%0.836SS**  trans-154.9117.9156.7-107.8171.9-171.3-179.70111
143M39.9Very low34.3Very low164 Ų164141.2 Ų141.281%0.80883%0.826SS**  trans-53.6157.5151.4-63.8-92.1-84.300110
144L37.3Very low34.2Very low172 Ų172146.1 Ų146.190%0.90183%0.834SS**  -172.3150.3127.6-95.2167.2000111.3
145Q31.6Very low34Very low177 Ų177149.7 Ų149.783%0.82784%0.842SS**  trans-90.6161.3-169-64.8167.3-18.900113.7
146G28.6Very low33.9Very low86 Ų86147.5 Ų147.589%0.88784%0.839SS**  trans85.7134.8144.300000117
147G29.9Very low34.6Very low69 Ų69143.8 Ų143.871%0.71183%0.832SS**  cis173.1178.60.500000112.7
148R28.9Very low35.1Very low260 Ų260144.5 Ų144.598%0.98183%0.826SS**  trans71.3127154.9-54.9-175.1-172.7-168.52.4120
149G29.9Very low36Very low81 Ų81148.1 Ų148.184%0.83583%0.831SS**  trans160.880159.400000114.4
150S31.8Very low36.7Very low115 Ų115147.6 Ų147.680%0.80483%0.826SS**  trans-70.3153.2178.7-48.20000114.5
151R33Very low37.4Very low248 Ų248151.4 Ų151.494%0.93683%0.832SS**  174.3108.5127.3-94.6165.2-169.6-171.74.1109.5
152G31.9Very low37.9Very low87 Ų87151.2 Ų151.290%0.89783%0.827SS**  77.2116.1116.400000112.4
153G33.7Very low38.6Very low70 Ų70144.2 Ų144.272%0.72281%0.806SS**  cis138.6130.62400000105.7
154K36.2Very low39Very low212 Ų212141.7 Ų141.792%0.92281%0.812SS**  trans179.1124.4142.4-97.8168.2-170.7-168.10108.5
155Q43.3Very low40.2Very low174 Ų174141.9 Ų141.981%0.81381%0.805SS**  trans-52.7150.2162.7-67.4-178.7-32.400109.2
156L34.8Very low42.1Very low151 Ų151136.7 Ų136.779%0.79179%0.789SS**  179134.4105.7-87.5159.6000108.3
157S46Very low44.7Very low94 Ų94138.8 Ų138.866%0.65777%0.77SS**  trans6.5121.9151.853.70000117.1
158D44.1Very low47.6Very low152 Ų152137.1 Ų137.181%0.81375%0.746SS**  -148.6137.9108.5-123.3-42.1000113
159R52.1Low50.6Low216 Ų216124.8 Ų124.882%0.81570%0.699SS**  trans-56.9149.9164.6-88.8167.1127.7153.2-4.2107.9
160Q48.7Very low53.6Low171 Ų171122.5 Ų122.580%0.79967%0.668SS**  trans105.2104.3160.8-54.7149.727.200113.8
161N48.3Very low56.4Low143 Ų143121 Ų12177%0.76566%0.657SS**  -144.988.9102.3-143.7-14.6000111.8A163N161-A163 PolarHBondContact O-N 3.03Å; N161-A163 WeakPolarHBondContact OD1-CB 3.36Å
162V52.1Low59.1Low130 Ų130116 Ų11679%0.78864%0.642SS**  trans-67.771.5156-178.40000106.8
163A47.7Very low61.8Low56 Ų56111.8 Ų111.846%0.46360%0.599SS.*  trans-145.120176.900000114.8N161 K165N161-A163 PolarHBondContact O-N 3.03Å; N161-A163 WeakPolarHBondContact OD1-CB 3.36Å; A163-K165 PolarHBondContact O-N 3.21Å; A163-K165 VanDerWaalsContact O-N 3.1Å
164A49.7Very low64.6Low112 Ų112113 Ų11393%0.92658%0.582SS**  trans-7724.5161.800000112.3
165K61.6Low67.2Low175 Ų175103 Ų10376%0.76154%0.539SS*.  trans-90.8134.8170.7-74.8-178.1176179.80108.2A163A163-K165 PolarHBondContact O-N 3.21Å; A163-K165 VanDerWaalsContact O-N 3.1Å
166S72.3Confident69.4Low68 Ų6899.6 Ų99.648%0.47653%0.525SS..SBendtrans89.246.1161.5-156.90000115.8K214S166-K214 WeakPolarHBondContact O-CA 3.22Å; S166-K214 WeakPolarHBondContact O-CB 3.26Å; S166-K214 WeakPolarHBondContact O-CD 3.39Å; S166-K214 WeakPolarHBondContact O-CE 3.23Å; S166-K214 WeakPolarHBondContact O-CG 2.98Å; S166-K214 WeakPolarHBondContact OG-CB 3.01Å
167R83.9Confident71.9Confident130 Ų13096.4 Ų96.449%0.49152%0.516SS..  trans-128.1139.3149.9-83-174.8155.5-176.62.3107.8L176 D212 K214R167-L176 HydrophobicContact CB-CD1 3.91Å; R167-L176 WeakPolarHBondContact O-CD1 3.24Å; R167-D212 IonicContact CZ-OD1 3.32Å; R167-D212 VanDerWaalsContact CZ-OD1 3.32Å; R167-D212 IonicContact CZ-OD2 3.28Å; R167-D212 VanDerWaalsContact CZ-OD2 3.28Å; R167-D212 PolarHBondContact NE-O 3.36Å; R167-D212 IonicContact NE-OD1 3.99Å; R167-D212 IonicContact NH1-OD1 2.95Å; R167-D212 PolarHBondContact NH1-OD1 2.84Å; R167-D212 IonicContact NH1-OD2 3.41Å; R167-D212 PolarHBondContact NH1-OD2 3.4Å; R167-D212 VanDerWaalsContact NH1-OD2 3.17Å; R167-D212 IonicContact NH2-OD1 3.65Å; R167-D212 IonicContact NH2-OD2 2.81Å; R167-D212 PolarHBondContact NH2-OD2 3.23Å; R167-K214 HydrophobicContact CG-CG 4.34Å
168V90.6Very high73.9Confident34 Ų3494.8 Ų94.821%0.20650%0.5CS..  trans-114.2-24.1-178.4-1710000111.5L175 L176 R213 K214 L216V168-L175 HydrophobicContact CG1-CD2 3.76Å; V168-L175 CarbonylContact O-C 3.44Å; V168-L175 WeakPolarHBondContact O-CA 3.41Å; V168-L176 PolarHBondContact O-N 2.84Å; V168-R213 PolarHBondContact N-O 2.78Å; V168-K214 WeakPolarHBondContact CG2-O 3.18Å; V168-L216 HydrophobicContact CB-CG 4.18Å; V168-L216 HydrophobicContact CG1-CD1 3.33Å; V168-L216 HydrophobicContact CG1-CD2 3.81Å; V168-L216 HydrophobicContact CG1-CG 3.36Å
169Y91.4Very high75.9Confident2 Ų289.8 Ų89.81%0.00848%0.484CS..BIsolated β-bridgetrans-116.8150174.1-68.5-83.9000111.9G173 R174 L175 D184 R210 R213 L216Y169-G173 WeakPolarHBondContact CD1-O 3.44Å; Y169-R174 CarbonylContact C-O 3.51Å; Y169-R174 VanDerWaalsContact CA-O 3.26Å; Y169-R174 WeakPolarHBondContact CA-O 3.43Å; Y169-L175 HydrophobicContact CD1-CG 4.16Å; Y169-L175 HydrophobicContact CE1-CD1 4.44Å; Y169-L175 HydrophobicContact CE1-CD2 4.27Å; Y169-L175 HydrophobicContact CE1-CG 3.76Å; Y169-D184 PolarHBondContact OH-OD1 3.13Å; Y169-R210 WeakPolarHBondContact CB-O 3.4Å; Y169-R210 HydrophobicContact CD1-CB 4.42Å; Y169-R210 HydrophobicContact CD1-CG 4.32Å; Y169-R210 HydrophobicContact CD2-CB 4.18Å; Y169-R210 WeakPolarHBondContact CD2-O 3.43Å; Y169-R210 HydrophobicContact CE1-CB 4.38Å; Y169-R210 HydrophobicContact CE1-CG 4.41Å; Y169-R210 HydrophobicContact CE2-CB 4.09Å; Y169-R210 HydrophobicContact CG-CB 4.32Å; Y169-R210 VanDerWaalsContact CG-O 3.22Å; Y169-R213 HydrophobicContact CD2-CB 4.06Å; Y169-R213 PolarHBondContact N-O 3.18Å; Y169-L216 HydrophobicContact CD2-CD2 4.42Å; Y169-L216 HydrophobicContact CE2-CD2 3.46Å; Y169-L216 VanDerWaalsContact CE2-CD2 3.46Å; Y169-L216 WeakPolarHBondContact OH-CD2 3.3Å
170D91.6Very high77.6Confident33 Ų3384.1 Ų84.118%0.17647%0.466CS..  trans-76.7175.7169.778.72.5000111.6K172 G173 R174 L176 D212D170-K172 PolarHBondContact O-N 2.84Å; D170-K172 VanDerWaalsContact O-N 3.14Å; D170-K172 VanDerWaalsContact OD1-C 3.26Å; D170-K172 VanDerWaalsContact OD1-CA 3.29Å; D170-K172 WeakPolarHBondContact OD1-CA 3.46Å; D170-K172 WeakPolarHBondContact OD1-CB 3.36Å; D170-K172 PolarHBondContact OD1-N 3.45Å; D170-G173 PolarHBondContact O-N 3.45Å; D170-G173 PolarHBondContact OD1-N 3.14Å; D170-R174 PolarHBondContact N-O 3.21Å; D170-R174 PolarHBondContact OD1-N 3.15Å; D170-R174 IonicContact OD1-NE 2.75Å; D170-R174 IonicContact OD2-CZ 3.65Å; D170-R174 IonicContact OD2-NE 2.93Å; D170-R174 PolarHBondContact OD2-NE 2.9Å; D170-R174 IonicContact OD2-NH2 3.51Å; D170-R174 PolarHBondContact OD2-NH2 3.31Å; D170-L176 HydrophobicContact CB-CD2 3.98Å; D170-D212 PolarHBondContact O-N 2.9Å
171S92.1Very high79.6Confident82 Ų8279.2 Ų79.257%0.57345%0.445SS*.THydrogen-bonded Turntrans-65.5-14179.358.50000114.1C211 D212S171-C211 PolarHBondContact O-SG 3Å; S171-C211 VanDerWaalsContact O-SG 3.42Å; S171-D212 VanDerWaalsContact CA-OD1 3.26Å; S171-D212 WeakPolarHBondContact CA-OD1 3.49Å; S171-D212 PolarHBondContact N-OD1 3.31Å; S171-D212 VanDerWaalsContact N-OD1 3.14Å
172K89.3Confident81.4Confident143 Ų14372.6 Ų72.662%0.62241%0.409SS*.THydrogen-bonded Turntrans-97.70.4175.2-62-177.9-179.6177.20112.1D170D170-K172 PolarHBondContact O-N 2.84Å; D170-K172 VanDerWaalsContact O-N 3.14Å; D170-K172 VanDerWaalsContact OD1-C 3.26Å; D170-K172 VanDerWaalsContact OD1-CA 3.29Å; D170-K172 WeakPolarHBondContact OD1-CA 3.46Å; D170-K172 WeakPolarHBondContact OD1-CB 3.36Å; D170-K172 PolarHBondContact OD1-N 3.45Å
173G89.5Confident83.3Confident0 Ų066.4 Ų66.40%037%0.372CS..SBendtrans7927.3-179.800000114.2Y169 D170 R210Y169-G173 WeakPolarHBondContact CD1-O 3.44Å; D170-G173 PolarHBondContact O-N 3.45Å; D170-G173 PolarHBondContact OD1-N 3.14Å; G173-R210 WeakPolarHBondContact O-CD 3.46Å; G173-R210 PolarHBondContact O-NE 2.69Å; G173-R210 PolarHBondContact O-NH1 2.61Å
174R92.1Very high85.3Confident96 Ų9663.8 Ų63.836%0.36235%0.35SS..  trans-102144.1173.4-61.4177.8-65.8-161.38.6111.2Y169 D170 L176 K180 D181Y169-R174 CarbonylContact C-O 3.51Å; Y169-R174 VanDerWaalsContact CA-O 3.26Å; Y169-R174 WeakPolarHBondContact CA-O 3.43Å; D170-R174 PolarHBondContact N-O 3.21Å; D170-R174 PolarHBondContact OD1-N 3.15Å; D170-R174 IonicContact OD1-NE 2.75Å; D170-R174 IonicContact OD2-CZ 3.65Å; D170-R174 IonicContact OD2-NE 2.93Å; D170-R174 PolarHBondContact OD2-NE 2.9Å; D170-R174 IonicContact OD2-NH2 3.51Å; D170-R174 PolarHBondContact OD2-NH2 3.31Å; R174-L176 PolarHBondContact O-N 2.81Å; R174-K180 WeakPolarHBondContact CA-O 3.29Å; R174-D181 HydrophobicContact CG-CB 4Å
175L90.6Very high87.1Confident1 Ų159.5 Ų59.51%0.00531%0.313CS..BIsolated β-bridgetrans-60.8132.2179.6-85.8149.7000111.8V168 Y169 S177 N178 G179 K180 M182 L216V168-L175 HydrophobicContact CG1-CD2 3.76Å; V168-L175 CarbonylContact O-C 3.44Å; V168-L175 WeakPolarHBondContact O-CA 3.41Å; Y169-L175 HydrophobicContact CD1-CG 4.16Å; Y169-L175 HydrophobicContact CE1-CD1 4.44Å; Y169-L175 HydrophobicContact CE1-CD2 4.27Å; Y169-L175 HydrophobicContact CE1-CG 3.76Å; L175-S177 VanDerWaalsContact C-N 3.28Å; L175-S177 PolarHBondContact O-N 3.45Å; L175-N178 WeakPolarHBondContact CB-OD1 3.07Å; L175-G179 WeakPolarHBondContact O-CA 2.96Å; L175-G179 PolarHBondContact O-N 3.39Å; L175-K180 PolarHBondContact N-O 3.28Å; L175-M182 HydrophobicContact CD1-CB 3.98Å; L175-M182 HydrophobicContact CD1-CE 3.39Å; L175-M182 HydrophobicContact CD1-CG 3.79Å; L175-M182 HydrophobicContact CD1-SD 4.16Å; L175-L216 HydrophobicContact CD2-CD1 4.03Å; L175-L216 HydrophobicContact CD2-CD2 3.74Å; L175-L216 HydrophobicContact CD2-CG 4.43Å
176L89.7Confident88.3Confident102 Ų10252 Ų5253%0.53428%0.281SS..THydrogen-bonded Turntrans-72.4-23176.8-69.9169.1000112.5R167 V168 D170 R174R167-L176 HydrophobicContact CB-CD1 3.91Å; R167-L176 WeakPolarHBondContact O-CD1 3.24Å; V168-L176 PolarHBondContact O-N 2.84Å; D170-L176 HydrophobicContact CB-CD2 3.98Å; R174-L176 PolarHBondContact O-N 2.81Å
177S86.9Confident88.7Confident85 Ų8552.4 Ų52.459%0.59428%0.278SS*.THydrogen-bonded Turntrans-71.4-35.1-179.256.60000113.7L175L175-S177 VanDerWaalsContact C-N 3.28Å; L175-S177 PolarHBondContact O-N 3.45Å
178N87.4Confident88.3Confident60 Ų6049.3 Ų49.332%0.32127%0.273SS..THydrogen-bonded Turntrans-142.81-173.864.913.4000114.5L175 K180 F232L175-N178 WeakPolarHBondContact CB-OD1 3.07Å; N178-K180 PolarHBondContact O-N 3.13Å; N178-K180 VanDerWaalsContact OD1-CB 3.25Å; N178-K180 WeakPolarHBondContact OD1-CB 3.35Å; N178-K180 PolarHBondContact OD1-N 3.49Å; N178-F232 VanDerWaalsContact ND2-CD1 3.35Å; N178-F232 WeakPolarHBondContact ND2-CD1 3.29Å; N178-F232 WeakPolarHBondContact ND2-CE1 3.41Å
179G86.9Confident87.7Confident47 Ų4753.9 Ų53.949%0.48530%0.296SS..  trans71.55.7-178.200000115.4L175L175-G179 WeakPolarHBondContact O-CA 2.96Å; L175-G179 PolarHBondContact O-N 3.39Å
180K87.3Confident87.2Confident97 Ų9754.5 Ų54.542%0.42230%0.301SS..  trans-75.2141.8-177-69.7-171.2178.7-174.20112.1R174 L175 N178 M182R174-K180 WeakPolarHBondContact CA-O 3.29Å; L175-K180 PolarHBondContact N-O 3.28Å; N178-K180 PolarHBondContact O-N 3.13Å; N178-K180 VanDerWaalsContact OD1-CB 3.25Å; N178-K180 WeakPolarHBondContact OD1-CB 3.35Å; N178-K180 PolarHBondContact OD1-N 3.49Å; K180-M182 HydrophobicContact CB-CG 3.89Å; K180-M182 PolarHBondContact O-N 2.84Å
181D89.7Confident86.7Confident67 Ų6758.2 Ų58.236%0.35832%0.319SS..  trans-90.365177-177.330000111.7R174 K204 R210R174-D181 HydrophobicContact CG-CB 4Å; D181-K204 VanDerWaalsContact CG-NZ 3.34Å; D181-K204 PolarHBondContact O-NZ 3.43Å; D181-K204 IonicContact OD1-NZ 3.17Å; D181-K204 IonicContact OD2-NZ 2.7Å; D181-K204 PolarHBondContact OD2-NZ 2.99Å; D181-R210 IonicContact OD1-CZ 2.91Å; D181-R210 IonicContact OD1-NH1 3.4Å; D181-R210 PolarHBondContact OD1-NH1 3.37Å; D181-R210 IonicContact OD1-NH2 3.48Å; D181-R210 PolarHBondContact OD1-NH2 3.49Å
182M87.8Confident86.5Confident4 Ų455.2 Ų55.22%0.0230%0.3CS..  trans-83.5142.9-174.9-61.7-151.1-45.100113.2L175 K180 V188 R210 F232L175-M182 HydrophobicContact CD1-CB 3.98Å; L175-M182 HydrophobicContact CD1-CE 3.39Å; L175-M182 HydrophobicContact CD1-CG 3.79Å; L175-M182 HydrophobicContact CD1-SD 4.16Å; K180-M182 HydrophobicContact CB-CG 3.89Å; K180-M182 PolarHBondContact O-N 2.84Å; M182-V188 HydrophobicContact SD-CG2 3.98Å; M182-R210 PolarHBondContact O-NH1 3.19Å; M182-F232 HydrophobicContact CE-CD2 3.07Å; M182-F232 HydrophobicContact CE-CE2 3.21Å; M182-F232 HydrophobicContact CE-CG 4.09Å; M182-F232 HydrophobicContact CE-CZ 4.32Å; M182-F232 HydrophobicContact SD-CD2 3.84Å; M182-F232 HydrophobicContact SD-CE2 3.27Å; M182-F232 WeakPolarHBondContact SD-CE2 3.06Å; M182-F232 HydrophobicContact SD-CZ 4Å
183C90.4Very high86.4Confident1 Ų152.1 Ų52.11%0.00730%0.296CS..  trans-74.9147.8171.7-170.80000110.8C185 L186 C190 C193 K204C183-C185 VanDerWaalsContact CB-SG 3.6Å; C183-C185 PolarHBondContact O-N 3.27Å; C183-C185 PolarHBondContact SG-SG 3.49Å; C183-L186 PolarHBondContact O-N 3.4Å; C183-C190 HydrophobicContact CB-CB 3.75Å; C183-C190 VanDerWaalsContact SG-SG 3.62Å; C183-C193 VanDerWaalsContact SG-SG 3.64Å; C183-K204 WeakPolarHBondContact CA-O 3.34Å; C183-K204 HydrophobicContact CB-CB 4.11Å; C183-K204 HydrophobicContact CB-CG 4.15Å; C183-K204 VanDerWaalsContact SG-CA 3.58Å
184D90.4Very high86.3Confident1 Ų155.6 Ų55.61%0.00531%0.311CS..THydrogen-bonded Turntrans-63.1-9.4175.2-85.5-11.2000113.3Y169 L186 F194 K204 G206 R213 Y217Y169-D184 PolarHBondContact OH-OD1 3.13Å; D184-L186 PolarHBondContact O-N 3.49Å; D184-F194 HydrophobicContact CB-CE2 3.93Å; D184-F194 HydrophobicContact CB-CZ 4.44Å; D184-K204 PolarHBondContact N-O 3.33Å; D184-G206 PolarHBondContact OD2-N 3.16Å; D184-R213 IonicContact OD1-NH1 3.96Å; D184-R213 PolarHBondContact OD1-NH1 2.94Å; D184-R213 IonicContact OD2-CZ 3.54Å; D184-R213 IonicContact OD2-NH1 2.8Å; D184-R213 PolarHBondContact OD2-NH1 2.96Å; D184-R213 IonicContact OD2-NH2 3.44Å; D184-R213 PolarHBondContact OD2-NH2 3.22Å; D184-Y217 HydrophobicContact CB-CD2 3.97Å; D184-Y217 HydrophobicContact CB-CE2 3.76Å
185C87.6Confident86.1Confident21 Ų2161.1 Ų61.114%0.14233%0.334CS..THydrogen-bonded Turntrans-77.85.6168.772.90000113.4C183 D187 C190 C193 F194C183-C185 VanDerWaalsContact CB-SG 3.6Å; C183-C185 PolarHBondContact O-N 3.27Å; C183-C185 PolarHBondContact SG-SG 3.49Å; C185-D187 PolarHBondContact O-N 3.16Å; C185-C190 PolarHBondContact SG-SG 2.92Å; C185-C193 WeakPolarHBondContact CB-SG 3.4Å; C185-F194 HydrophobicContact CB-CE2 3.98Å; C185-F194 HydrophobicContact CB-CZ 4.33Å
186L87.2Confident86.1Confident17 Ų1765 Ų659%0.08936%0.359CS..  trans63.76.8176.9-54.7179.7000115.9C183 D184 V220 I228 N230C183-L186 PolarHBondContact O-N 3.4Å; D184-L186 PolarHBondContact O-N 3.49Å; L186-V220 HydrophobicContact CD1-CB 4.18Å; L186-V220 HydrophobicContact CD1-CG2 3.67Å; L186-V220 HydrophobicContact CG-CG2 3.85Å; L186-I228 HydrophobicContact CB-CG2 3.84Å; L186-I228 HydrophobicContact CD1-CG2 4.46Å; L186-I228 WeakPolarHBondContact CD1-O 3.33Å; L186-N230 HydrophobicContact CD1-CB 3.77Å; L186-N230 HydrophobicContact CD2-CB 3.76Å; L186-N230 WeakPolarHBondContact CD2-ND2 3.2Å; L186-N230 HydrophobicContact CG-CB 4.38Å
187D79.5Confident86.2Confident77 Ų7760.6 Ų60.641%0.41234%0.337SS..  trans-86.9125.9172.7178.52.6000110.3C185 D189 C190C185-D187 PolarHBondContact O-N 3.16Å; D187-D189 VanDerWaalsContact C-N 3.33Å; D187-D189 PolarHBondContact OD1-N 3.24Å; D187-C190 HydrophobicContact CB-CB 3.76Å; D187-C190 WeakPolarHBondContact O-CB 3.44Å; D187-C190 PolarHBondContact O-N 3.05Å
188V76.7Confident86.3Confident65 Ų6562.4 Ų62.439%0.39435%0.346SS..THydrogen-bonded Turntrans-71.2-30.5-175.4-174.90000111.4M182M182-V188 HydrophobicContact SD-CG2 3.98Å
189D77.6Confident86.4Confident130 Ų13066.9 Ų66.970%0.69537%0.365SS*.THydrogen-bonded Turntrans-100.95.5-177.3-62-37.8000112D187 M191D187-D189 VanDerWaalsContact C-N 3.33Å; D187-D189 PolarHBondContact OD1-N 3.24Å; D189-M191 PolarHBondContact O-N 3.45Å
190C80.9Confident86.7Confident16 Ų1666.8 Ų66.811%0.10836%0.357CS..  trans-67.4118.5178.6178.30000111.7C183 C185 D187 G192 K204C183-C190 HydrophobicContact CB-CB 3.75Å; C183-C190 VanDerWaalsContact SG-SG 3.62Å; C185-C190 PolarHBondContact SG-SG 2.92Å; D187-C190 HydrophobicContact CB-CB 3.76Å; D187-C190 WeakPolarHBondContact O-CB 3.44Å; D187-C190 PolarHBondContact O-N 3.05Å; C190-G192 PolarHBondContact O-N 3.19Å; C190-G192 PolarHBondContact SG-N 3.4Å; C190-K204 VanDerWaalsContact O-CE 3.22Å; C190-K204 WeakPolarHBondContact O-CE 3.45Å
191M80.3Confident86.7Confident111 Ų11167 Ų6755%0.54737%0.37SS..SBendtrans-73-5.6174.2-65.9-171.8-75.900113.8D189D189-M191 PolarHBondContact O-N 3.45Å
192G87.8Confident86.8Confident18 Ų1865.1 Ų65.119%0.18636%0.362CS..  trans116.8107.4-178.100000111.7C190 R203C190-G192 PolarHBondContact O-N 3.19Å; C190-G192 PolarHBondContact SG-N 3.4Å; G192-R203 CarbonylContact C-O 3.39Å; G192-R203 VanDerWaalsContact C-O 3.25Å; G192-R203 WeakPolarHBondContact CA-O 3.33Å
193C87.7Confident86.9Confident79 Ų7969.6 Ų69.653%0.53438%0.378SS..  trans-98.7-11.3-179.659.20000113.5C183 C185 R203C183-C193 VanDerWaalsContact SG-SG 3.64Å; C185-C193 WeakPolarHBondContact CB-SG 3.4Å; C193-R203 PolarHBondContact N-O 2.78Å
194F87.3Confident87Confident72 Ų7271.1 Ų71.132%0.31639%0.385SS..SBendtrans-93.6164.2-179.3-64.1-80.3000111.8D184 C185 R203 C205D184-F194 HydrophobicContact CB-CE2 3.93Å; D184-F194 HydrophobicContact CB-CZ 4.44Å; C185-F194 HydrophobicContact CB-CE2 3.98Å; C185-F194 HydrophobicContact CB-CZ 4.33Å; F194-R203 PolarHBondContact N-O 3.24Å; F194-R203 VanDerWaalsContact N-O 3.14Å; F194-R203 WeakPolarHBondContact O-CB 3.12Å; F194-C205 WeakPolarHBondContact CB-O 3.35Å; F194-C205 WeakPolarHBondContact CD2-O 3.37Å; F194-C205 WeakPolarHBondContact CG-O 3.18Å
195Y87.8Confident87.1Confident212 Ų21271.1 Ų71.183%0.83139%0.385SS*.PPolyproline II helixtrans-61.8152.5170.7-74.1-80.2000110.8C197Y195-C197 PolarHBondContact O-N 2.81Å; Y195-C197 VanDerWaalsContact O-N 3.15Å
196P90.1Very high87.1Confident84 Ų8470.8 Ų70.855%0.54539%0.385SS..PPolyproline II helixtrans-54.3122.5177.5-24.434000111.3R203P196-R203 HydrophobicContact CB-CG 4.47Å; P196-R203 HydrophobicContact CG-CG 4.12Å
197C92Very high87.2Confident9 Ų976.1 Ų76.16%0.06142%0.418CS..PPolyproline II helixtrans-60.6133.7177.9-179.20000110.5Y195 E199 C201 S202 C205 C209Y195-C197 PolarHBondContact O-N 2.81Å; Y195-C197 VanDerWaalsContact O-N 3.15Å; C197-E199 PolarHBondContact O-N 2.9Å; C197-C201 WeakPolarHBondContact O-CA 3.26Å; C197-C201 PolarHBondContact O-N 2.77Å; C197-S202 VanDerWaalsContact CB-O 3.24Å; C197-S202 WeakPolarHBondContact CB-O 3.16Å; C197-S202 PolarHBondContact N-O 3.31Å; C197-C205 HydrophobicContact CB-CB 3.86Å; C197-C209 VanDerWaalsContact SG-SG 3.69Å
198P89.6Confident87.7Confident123 Ų12377.5 Ų77.580%0.79942%0.422SS*.THydrogen-bonded Turntrans-65.5-26.1178.525.8-34000113.3
199E90.4Very high88.5Confident153 Ų15375.8 Ų75.872%0.71541%0.413SS*.THydrogen-bonded Turntrans-86.3-46-175.8-63.3-61.5138.700113.3C197 C209C197-E199 PolarHBondContact O-N 2.9Å; E199-C209 HydrophobicContact CB-CB 3.84Å; E199-C209 HydrophobicContact CG-CB 3.88Å
200C91.8Very high89.1Confident45 Ų4569.9 Ų69.930%0.30438%0.381SS..THydrogen-bonded Turntrans-119.32.6-172.868.20000114S202 C205 C209 C211C200-S202 PolarHBondContact O-N 3.29Å; C200-S202 WeakPolarHBondContact SG-CB 3.44Å; C200-C205 PolarHBondContact SG-SG 3.17Å; C200-C209 VanDerWaalsContact SG-SG 3.63Å; C200-C211 VanDerWaalsContact CB-SG 3.5Å
201C88.2Confident89.7Confident103 Ų10370.5 Ų70.570%0.69638%0.384SS*.  trans56.47.4-175.4-61.80000114.9C197C197-C201 WeakPolarHBondContact O-CA 3.26Å; C197-C201 PolarHBondContact O-N 2.77Å
202S90.7Very high90.2Very high27 Ų2767.8 Ų67.819%0.18937%0.372CS..  trans-74.8143.9177.5-175.30000110.7C197 C200 K204 R210C197-S202 VanDerWaalsContact CB-O 3.24Å; C197-S202 WeakPolarHBondContact CB-O 3.16Å; C197-S202 PolarHBondContact N-O 3.31Å; C200-S202 PolarHBondContact O-N 3.29Å; C200-S202 WeakPolarHBondContact SG-CB 3.44Å; S202-K204 VanDerWaalsContact C-N 3.27Å; S202-K204 WeakPolarHBondContact OG-CB 3.35Å; S202-K204 PolarHBondContact OG-N 3.22Å; S202-R210 PolarHBondContact OG-NH2 2.64Å
203R90.4Very high90.2Very high97 Ų9767.6 Ų67.637%0.36637%0.366SS..SBendtrans-91.69.3172.6-65.8-177.2-65.9166.92113G192 C193 F194 P196G192-R203 CarbonylContact C-O 3.39Å; G192-R203 VanDerWaalsContact C-O 3.25Å; G192-R203 WeakPolarHBondContact CA-O 3.33Å; C193-R203 PolarHBondContact N-O 2.78Å; F194-R203 PolarHBondContact N-O 3.24Å; F194-R203 VanDerWaalsContact N-O 3.14Å; F194-R203 WeakPolarHBondContact O-CB 3.12Å; P196-R203 HydrophobicContact CB-CG 4.47Å; P196-R203 HydrophobicContact CG-CG 4.12Å
204K92.4Very high90.4Very high33 Ų3369.8 Ų69.814%0.14337%0.367CS..SBendtrans-104-4.8-176.4-67.8-173.8173.9-170.40113.5D181 C183 D184 C190 S202 R210D181-K204 VanDerWaalsContact CG-NZ 3.34Å; D181-K204 PolarHBondContact O-NZ 3.43Å; D181-K204 IonicContact OD1-NZ 3.17Å; D181-K204 IonicContact OD2-NZ 2.7Å; D181-K204 PolarHBondContact OD2-NZ 2.99Å; C183-K204 WeakPolarHBondContact CA-O 3.34Å; C183-K204 HydrophobicContact CB-CB 4.11Å; C183-K204 HydrophobicContact CB-CG 4.15Å; C183-K204 VanDerWaalsContact SG-CA 3.58Å; D184-K204 PolarHBondContact N-O 3.33Å; C190-K204 VanDerWaalsContact O-CE 3.22Å; C190-K204 WeakPolarHBondContact O-CE 3.45Å; S202-K204 VanDerWaalsContact C-N 3.27Å; S202-K204 WeakPolarHBondContact OG-CB 3.35Å; S202-K204 PolarHBondContact OG-N 3.22Å; K204-R210 VanDerWaalsContact CB-CZ 3.4Å; K204-R210 VanDerWaalsContact CB-NH1 3.3Å
205C92.9Very high90.5Very high1 Ų170.7 Ų70.71%0.00737%0.368CS..  trans-83.3141.2173.9-60.30000109.4F194 C197 C200 E208 R210F194-C205 WeakPolarHBondContact CB-O 3.35Å; F194-C205 WeakPolarHBondContact CD2-O 3.37Å; F194-C205 WeakPolarHBondContact CG-O 3.18Å; C197-C205 HydrophobicContact CB-CB 3.86Å; C200-C205 PolarHBondContact SG-SG 3.17Å; C205-E208 WeakPolarHBondContact CB-O 3.04Å; C205-R210 PolarHBondContact SG-N 3.37Å; C205-R210 VanDerWaalsContact SG-N 3.41Å
206G88.6Confident90.5Very high14 Ų1462 Ų6214%0.14434%0.335CS..  trans-72.5-138170.600000111.3D184 E208D184-G206 PolarHBondContact OD2-N 3.16Å; G206-E208 VanDerWaalsContact C-N 3.28Å; G206-E208 PolarHBondContact O-N 3Å
207V88.1Confident90.4Very high130 Ų13060.9 Ų60.979%0.78832%0.321SS*.SBendtrans-65.5-34177.2-65.50000112.6
208E90.9Very high90.1Very high106 Ų10667.8 Ų67.850%0.49535%0.352SS..SBendtrans-103.2162.2175.7-76.5174.7-129.300110.3C205 G206 R213 W215C205-E208 WeakPolarHBondContact CB-O 3.04Å; G206-E208 VanDerWaalsContact C-N 3.28Å; G206-E208 PolarHBondContact O-N 3Å; E208-R213 PolarHBondContact O-NH2 3.16Å; E208-W215 HydrophobicContact CB-CZ2 4.42Å
209C92.7Very high90.1Very high29 Ų2965.9 Ų65.920%0.19633%0.333CS..  trans-69.1136.6169-172.60000110.3C197 E199 C200 C211 R213C197-C209 VanDerWaalsContact SG-SG 3.69Å; E199-C209 HydrophobicContact CB-CB 3.84Å; E199-C209 HydrophobicContact CG-CB 3.88Å; C200-C209 VanDerWaalsContact SG-SG 3.63Å; C209-C211 PolarHBondContact SG-N 3.33Å; C209-C211 VanDerWaalsContact SG-N 3.41Å; C209-R213 PolarHBondContact O-NE 3.3Å; C209-R213 VanDerWaalsContact O-NE 3.13Å; C209-R213 PolarHBondContact O-NH2 3.32Å
210R91.3Very high89.9Confident6 Ų660.3 Ų60.32%0.02331%0.309CS..  trans-85.6-19.6176.880-164.8161.6142.413.2112.4Y169 G173 D181 M182 S202 K204 C205 D212 R213Y169-R210 WeakPolarHBondContact CB-O 3.4Å; Y169-R210 HydrophobicContact CD1-CB 4.42Å; Y169-R210 HydrophobicContact CD1-CG 4.32Å; Y169-R210 HydrophobicContact CD2-CB 4.18Å; Y169-R210 WeakPolarHBondContact CD2-O 3.43Å; Y169-R210 HydrophobicContact CE1-CB 4.38Å; Y169-R210 HydrophobicContact CE1-CG 4.41Å; Y169-R210 HydrophobicContact CE2-CB 4.09Å; Y169-R210 HydrophobicContact CG-CB 4.32Å; Y169-R210 VanDerWaalsContact CG-O 3.22Å; G173-R210 WeakPolarHBondContact O-CD 3.46Å; G173-R210 PolarHBondContact O-NE 2.69Å; G173-R210 PolarHBondContact O-NH1 2.61Å; D181-R210 IonicContact OD1-CZ 2.91Å; D181-R210 IonicContact OD1-NH1 3.4Å; D181-R210 PolarHBondContact OD1-NH1 3.37Å; D181-R210 IonicContact OD1-NH2 3.48Å; D181-R210 PolarHBondContact OD1-NH2 3.49Å; M182-R210 PolarHBondContact O-NH1 3.19Å; S202-R210 PolarHBondContact OG-NH2 2.64Å; K204-R210 VanDerWaalsContact CB-CZ 3.4Å; K204-R210 VanDerWaalsContact CB-NH1 3.3Å; C205-R210 PolarHBondContact SG-N 3.37Å; C205-R210 VanDerWaalsContact SG-N 3.41Å; R210-D212 PolarHBondContact O-N 2.94Å; R210-R213 WeakPolarHBondContact O-CB 3.4Å; R210-R213 PolarHBondContact O-N 3.28Å
211C92.3Very high89.6Confident28 Ų2864.6 Ų64.619%0.18932%0.324CS..THydrogen-bonded Turntrans-56.7132.3177.8-65.30000109.2S171 C200 C209 R213S171-C211 PolarHBondContact O-SG 3Å; S171-C211 VanDerWaalsContact O-SG 3.42Å; C200-C211 VanDerWaalsContact CB-SG 3.5Å; C209-C211 PolarHBondContact SG-N 3.33Å; C209-C211 VanDerWaalsContact SG-N 3.41Å; C211-R213 PolarHBondContact O-N 3.43Å
212D90.6Very high89.3Confident55 Ų5561.9 Ų61.929%0.29431%0.305SS..THydrogen-bonded Turntrans60.612.5172.4-85.7-6.9000115.4R167 D170 S171 R210R167-D212 IonicContact CZ-OD1 3.32Å; R167-D212 VanDerWaalsContact CZ-OD1 3.32Å; R167-D212 IonicContact CZ-OD2 3.28Å; R167-D212 VanDerWaalsContact CZ-OD2 3.28Å; R167-D212 PolarHBondContact NE-O 3.36Å; R167-D212 IonicContact NE-OD1 3.99Å; R167-D212 IonicContact NH1-OD1 2.95Å; R167-D212 PolarHBondContact NH1-OD1 2.84Å; R167-D212 IonicContact NH1-OD2 3.41Å; R167-D212 PolarHBondContact NH1-OD2 3.4Å; R167-D212 VanDerWaalsContact NH1-OD2 3.17Å; R167-D212 IonicContact NH2-OD1 3.65Å; R167-D212 IonicContact NH2-OD2 2.81Å; R167-D212 PolarHBondContact NH2-OD2 3.23Å; D170-D212 PolarHBondContact O-N 2.9Å; S171-D212 VanDerWaalsContact CA-OD1 3.26Å; S171-D212 WeakPolarHBondContact CA-OD1 3.49Å; S171-D212 PolarHBondContact N-OD1 3.31Å; S171-D212 VanDerWaalsContact N-OD1 3.14Å; R210-D212 PolarHBondContact O-N 2.94Å
213R89.1Confident88.2Confident13 Ų1370.6 Ų70.65%0.04934%0.342CS..  trans-72.7150.3-177.7177.3-170.3-74168.813.1111.6V168 Y169 D184 E208 C209 R210 C211 W215V168-R213 PolarHBondContact N-O 2.78Å; Y169-R213 HydrophobicContact CD2-CB 4.06Å; Y169-R213 PolarHBondContact N-O 3.18Å; D184-R213 IonicContact OD1-NH1 3.96Å; D184-R213 PolarHBondContact OD1-NH1 2.94Å; D184-R213 IonicContact OD2-CZ 3.54Å; D184-R213 IonicContact OD2-NH1 2.8Å; D184-R213 PolarHBondContact OD2-NH1 2.96Å; D184-R213 IonicContact OD2-NH2 3.44Å; D184-R213 PolarHBondContact OD2-NH2 3.22Å; E208-R213 PolarHBondContact O-NH2 3.16Å; C209-R213 PolarHBondContact O-NE 3.3Å; C209-R213 VanDerWaalsContact O-NE 3.13Å; C209-R213 PolarHBondContact O-NH2 3.32Å; R210-R213 WeakPolarHBondContact O-CB 3.4Å; R210-R213 PolarHBondContact O-N 3.28Å; C211-R213 PolarHBondContact O-N 3.43Å; R213-W215 VanDerWaalsContact CD-CE2 3.41Å; R213-W215 WeakPolarHBondContact CD-O 3.38Å; R213-W215 HydrophobicContact CG-CD2 4.14Å; R213-W215 HydrophobicContact CG-CG 4.01Å; R213-W215 VanDerWaalsContact CZ-CZ2 3.48Å
214K90.4Very high87Confident126 Ų12669.4 Ų69.455%0.54836%0.361SS..SBendtrans-97.6-6.6-173.5-53.4-156.2162.2-178.20116.5S166 R167 V168S166-K214 WeakPolarHBondContact O-CA 3.22Å; S166-K214 WeakPolarHBondContact O-CB 3.26Å; S166-K214 WeakPolarHBondContact O-CD 3.39Å; S166-K214 WeakPolarHBondContact O-CE 3.23Å; S166-K214 WeakPolarHBondContact O-CG 2.98Å; S166-K214 WeakPolarHBondContact OG-CB 3.01Å; R167-K214 HydrophobicContact CG-CG 4.34Å; V168-K214 WeakPolarHBondContact CG2-O 3.18Å
215W89.4Confident86Confident90 Ų9071.1 Ų71.134%0.34139%0.387SS..  trans-138.9164.2-172.561-98000111.2E208 R213 Y217E208-W215 HydrophobicContact CB-CZ2 4.42Å; R213-W215 VanDerWaalsContact CD-CE2 3.41Å; R213-W215 WeakPolarHBondContact CD-O 3.38Å; R213-W215 HydrophobicContact CG-CD2 4.14Å; R213-W215 HydrophobicContact CG-CG 4.01Å; R213-W215 VanDerWaalsContact CZ-CZ2 3.48Å; W215-Y217 HydrophobicContact CH2-CD1 4.46Å; W215-Y217 HydrophobicContact CH2-CD2 4.37Å; W215-Y217 AromaticContact CH2-CE1 3.85Å; W215-Y217 HydrophobicContact CH2-CE1 3.85Å; W215-Y217 AromaticContact CH2-CE2 3.73Å; W215-Y217 HydrophobicContact CH2-CE2 3.73Å; W215-Y217 AromaticContact CH2-CZ 3.45Å; W215-Y217 VanDerWaalsContact CH2-CZ 3.45Å; W215-Y217 AromaticContact CZ3-CD1 3.84Å; W215-Y217 HydrophobicContact CZ3-CD1 3.84Å; W215-Y217 AromaticContact CZ3-CD2 3.82Å; W215-Y217 HydrophobicContact CZ3-CD2 3.82Å; W215-Y217 AromaticContact CZ3-CE1 3.69Å; W215-Y217 HydrophobicContact CZ3-CE1 3.69Å; W215-Y217 AromaticContact CZ3-CE2 3.65Å; W215-Y217 HydrophobicContact CZ3-CE2 3.65Å; W215-Y217 AromaticContact CZ3-CG 3.91Å; W215-Y217 HydrophobicContact CZ3-CG 3.91Å; W215-Y217 AromaticContact CZ3-CZ 3.6Å
216L88.6Confident85.3Confident29 Ų2975.8 Ų75.815%0.15241%0.409CS..  trans-127.2151.5174.3-74166.7000109.6V168 Y169 L175 E218 F232V168-L216 HydrophobicContact CB-CG 4.18Å; V168-L216 HydrophobicContact CG1-CD1 3.33Å; V168-L216 HydrophobicContact CG1-CD2 3.81Å; V168-L216 HydrophobicContact CG1-CG 3.36Å; Y169-L216 HydrophobicContact CD2-CD2 4.42Å; Y169-L216 HydrophobicContact CE2-CD2 3.46Å; Y169-L216 VanDerWaalsContact CE2-CD2 3.46Å; Y169-L216 WeakPolarHBondContact OH-CD2 3.3Å; L175-L216 HydrophobicContact CD2-CD1 4.03Å; L175-L216 HydrophobicContact CD2-CD2 3.74Å; L175-L216 HydrophobicContact CD2-CG 4.43Å; L216-E218 PolarHBondContact O-N 2.81Å; L216-F232 WeakPolarHBondContact CD1-O 3.44Å
217Y87.3Confident85.1Confident61 Ų6179.4 Ų79.424%0.23942%0.424CS..  trans-65.6128.3164.3-69.3-73.1000109D184 W215 V220 N230D184-Y217 HydrophobicContact CB-CD2 3.97Å; D184-Y217 HydrophobicContact CB-CE2 3.76Å; W215-Y217 HydrophobicContact CH2-CD1 4.46Å; W215-Y217 HydrophobicContact CH2-CD2 4.37Å; W215-Y217 AromaticContact CH2-CE1 3.85Å; W215-Y217 HydrophobicContact CH2-CE1 3.85Å; W215-Y217 AromaticContact CH2-CE2 3.73Å; W215-Y217 HydrophobicContact CH2-CE2 3.73Å; W215-Y217 AromaticContact CH2-CZ 3.45Å; W215-Y217 VanDerWaalsContact CH2-CZ 3.45Å; W215-Y217 AromaticContact CZ3-CD1 3.84Å; W215-Y217 HydrophobicContact CZ3-CD1 3.84Å; W215-Y217 AromaticContact CZ3-CD2 3.82Å; W215-Y217 HydrophobicContact CZ3-CD2 3.82Å; W215-Y217 AromaticContact CZ3-CE1 3.69Å; W215-Y217 HydrophobicContact CZ3-CE1 3.69Å; W215-Y217 AromaticContact CZ3-CE2 3.65Å; W215-Y217 HydrophobicContact CZ3-CE2 3.65Å; W215-Y217 AromaticContact CZ3-CG 3.91Å; W215-Y217 HydrophobicContact CZ3-CG 3.91Å; W215-Y217 AromaticContact CZ3-CZ 3.6Å; Y217-V220 HydrophobicContact CG-CG2 4.5Å; Y217-N230 WeakPolarHBondContact O-CB 3.18Å; Y217-N230 PolarHBondContact O-ND2 3.02Å
218E87Confident85Confident155 Ų15576.1 Ų76.172%0.72440%0.402SS*.SBendtrans-75.8-37.6175-66.9-177.7170.500111.4L216 N230 A233L216-E218 PolarHBondContact O-N 2.81Å; E218-N230 VanDerWaalsContact O-CB 3.31Å; E218-N230 WeakPolarHBondContact O-CB 3.23Å; E218-N230 PolarHBondContact O-N 3.36Å; E218-A233 HydrophobicContact CG-CB 4.3Å
219Q88.3Confident84.7Confident83 Ų8380.2 Ų80.239%0.38841%0.413SS..EExtended strand (participates in β ladder)trans-150.3156.5174.566.2-179.648.600111.3E221 I227 I228Q219-E221 PolarHBondContact NE2-OE1 3.47Å; Q219-I227 HydrophobicContact CB-CG2 3.92Å; Q219-I227 HydrophobicContact CG-CG2 4.23Å; Q219-I228 CarbonylContact C-O 3.59Å; Q219-I228 WeakPolarHBondContact CA-O 3.43Å
220V86.5Confident84.3Confident35 Ų3579.5 Ų79.521%0.21241%0.407CS..EExtended strand (participates in β ladder)trans-127.1129.6172.4175.80000108.6L186 Y217 I228L186-V220 HydrophobicContact CD1-CB 4.18Å; L186-V220 HydrophobicContact CD1-CG2 3.67Å; L186-V220 HydrophobicContact CG-CG2 3.85Å; Y217-V220 HydrophobicContact CG-CG2 4.5Å; V220-I228 PolarHBondContact N-O 3.12Å; V220-I228 PolarHBondContact O-N 3.12Å
221E86.3Confident83.9Confident135 Ų13587.3 Ų87.363%0.63144%0.441SS*.EExtended strand (participates in β ladder)trans-95.4125.6174.4-58.5-176.5178.900108.7Q219 I227Q219-E221 PolarHBondContact NE2-OE1 3.47Å; E221-I227 HydrophobicContact CG-CG1 4.26Å
222V81.1Confident83.4Confident46 Ų4688.5 Ų88.528%0.27944%0.443SS..  trans-95.4149176.4-66.30000111G224 G225 E226 I228V222-G224 PolarHBondContact O-N 2.81Å; V222-G225 PolarHBondContact O-N 2.8Å; V222-E226 HydrophobicContact CG2-CB 3.75Å; V222-E226 WeakPolarHBondContact CG2-O 3.17Å; V222-E226 PolarHBondContact N-O 2.98Å; V222-E226 VanDerWaalsContact N-O 3.13Å; V222-I228 HydrophobicContact CG1-CD1 4.12Å
223E67Low82.8Confident210 Ų21088 Ų8898%0.98145%0.446SS*.THydrogen-bonded Turntrans-58.895.2172.7-69.6-179.6158.100109.3
224G66.3Low81.3Confident73 Ų7396.7 Ų96.775%0.75350%0.501SS*.THydrogen-bonded Turntrans147-12.8-165.500000113.9V222V222-G224 PolarHBondContact O-N 2.81Å
225G70.3Confident80.9Confident68 Ų6895.3 Ų95.370%0.70150%0.499SS*.SBendtrans880.8172.500000115V222V222-G225 PolarHBondContact O-N 2.8Å
226E79.5Confident80.4Confident100 Ų10095.5 Ų95.547%0.46751%0.507SS..  trans-79.8134174.2-69.8170.3140.800110.8N67 V222N67-E226 PolarHBondContact ND2-OE2 3.2Å; N67-E226 PolarHBondContact OD1-OE2 3.42Å; V222-E226 HydrophobicContact CG2-CB 3.75Å; V222-E226 WeakPolarHBondContact CG2-O 3.17Å; V222-E226 PolarHBondContact N-O 2.98Å; V222-E226 VanDerWaalsContact N-O 3.13Å
227I84.9Confident80Confident90 Ų9099.2 Ų99.246%0.46253%0.527SS..EExtended strand (participates in β ladder)trans-106113.9-179.4-54.1-177.7000108.9Q219 E221Q219-I227 HydrophobicContact CB-CG2 3.92Å; Q219-I227 HydrophobicContact CG-CG2 4.23Å; E221-I227 HydrophobicContact CG-CG1 4.26Å
228I84.5Confident79.6Confident61 Ų61101.5 Ų101.531%0.31354%0.544SS..EExtended strand (participates in β ladder)trans-91.5113.6175-55.4174.4000108.2L186 Q219 V220 V222L186-I228 HydrophobicContact CB-CG2 3.84Å; L186-I228 HydrophobicContact CD1-CG2 4.46Å; L186-I228 WeakPolarHBondContact CD1-O 3.33Å; Q219-I228 CarbonylContact C-O 3.59Å; Q219-I228 WeakPolarHBondContact CA-O 3.43Å; V220-I228 PolarHBondContact N-O 3.12Å; V220-I228 PolarHBondContact O-N 3.12Å; V222-I228 HydrophobicContact CG1-CD1 4.12Å
229R85.9Confident79.1Confident192 Ų19298.1 Ų98.173%0.72553%0.533SS*.EExtended strand (participates in β ladder)trans-87.8138.6176.7-66.4-176.6-179.3172.81.1111.8K231R229-K231 PolarHBondContact O-N 3.27Å
230N84.5Confident78.5Confident13 Ų1399.1 Ų99.17%0.0754%0.542CS..  trans-76.8111.2177.9-171.9-10.3000110.9L186 Y217 E218 F232 A233L186-N230 HydrophobicContact CD1-CB 3.77Å; L186-N230 HydrophobicContact CD2-CB 3.76Å; L186-N230 WeakPolarHBondContact CD2-ND2 3.2Å; L186-N230 HydrophobicContact CG-CB 4.38Å; Y217-N230 WeakPolarHBondContact O-CB 3.18Å; Y217-N230 PolarHBondContact O-ND2 3.02Å; E218-N230 VanDerWaalsContact O-CB 3.31Å; E218-N230 WeakPolarHBondContact O-CB 3.23Å; E218-N230 PolarHBondContact O-N 3.36Å; N230-F232 PolarHBondContact O-N 2.98Å; N230-F232 VanDerWaalsContact O-N 3.07Å; N230-F232 WeakPolarHBondContact OD1-CB 3.48Å; N230-F232 WeakPolarHBondContact OD1-CD2 3.37Å; N230-F232 PolarHBondContact OD1-N 3.28Å; N230-A233 HydrophobicContact CB-CB 3.9Å; N230-A233 PolarHBondContact O-N 2.87Å
231K82.3Confident77.9Confident171 Ų171103.7 Ų103.774%0.74357%0.566SS**THydrogen-bonded Turntrans-66.5-7.3178.6-57.9178.8-177.2176.90113.9R229R229-K231 PolarHBondContact O-N 3.27Å
232F81.6Confident77.3Confident53 Ų53101.3 Ų101.323%0.23256%0.561CS.*THydrogen-bonded Turntrans-117.43.3-176.8-48.6-80.5000112.7N178 M182 L216 N230 T234N178-F232 VanDerWaalsContact ND2-CD1 3.35Å; N178-F232 WeakPolarHBondContact ND2-CD1 3.29Å; N178-F232 WeakPolarHBondContact ND2-CE1 3.41Å; M182-F232 HydrophobicContact CE-CD2 3.07Å; M182-F232 HydrophobicContact CE-CE2 3.21Å; M182-F232 HydrophobicContact CE-CG 4.09Å; M182-F232 HydrophobicContact CE-CZ 4.32Å; M182-F232 HydrophobicContact SD-CD2 3.84Å; M182-F232 HydrophobicContact SD-CE2 3.27Å; M182-F232 WeakPolarHBondContact SD-CE2 3.06Å; M182-F232 HydrophobicContact SD-CZ 4Å; L216-F232 WeakPolarHBondContact CD1-O 3.44Å; N230-F232 PolarHBondContact O-N 2.98Å; N230-F232 VanDerWaalsContact O-N 3.07Å; N230-F232 WeakPolarHBondContact OD1-CB 3.48Å; N230-F232 WeakPolarHBondContact OD1-CD2 3.37Å; N230-F232 PolarHBondContact OD1-N 3.28Å; F232-T234 PolarHBondContact O-N 3.42Å
233A77.1Confident76.9Confident43 Ų43105.9 Ų105.936%0.35558%0.584SS.*  trans-91.174.7167.300000108.3E218 N230E218-A233 HydrophobicContact CG-CB 4.3Å; N230-A233 HydrophobicContact CB-CB 3.9Å; N230-A233 PolarHBondContact O-N 2.87Å
234T59.4Low77.8Confident197 Ų19796.5 Ų96.5100%1.20955%0.548SS*.  trans-120.80174.745.10000109.9F232F232-T234 PolarHBondContact O-N 3.42Å

Retrieved 234 of 234 residues in 479.1 ms (Link to these results)

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