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Superoxide dismutase [Cu-Zn]

Destroys radicals which are normally produced within the cells and which are toxic to biological systems.

AlphaFold DB , UniProt , Accession A0A077Z345, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 146 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
1M47.3Very low72.7Confident204 Ų20496.1 Ų96.1100%1.00549%0.489SS*.  0133.20-155.6166.2-106.300106.5
2K65.7Low73.5Confident190 Ų190102.8 Ų102.883%0.82651%0.512SS*.PPolyproline II helixtrans-91124.2174.7-77.4-175176.1-177.80107.2
3A71.1Confident74.2Confident14 Ų1498.6 Ų98.612%0.11650%0.497CS..PPolyproline II helixtrans-66.2135.9176.400000109.5I25 T26 L28 V109 V134A3-I25 HydrophobicContact CB-CG2 3.95Å; A3-T26 VanDerWaalsContact CA-O 3.25Å; A3-T26 WeakPolarHBondContact CA-O 3.36Å; A3-L28 HydrophobicContact CB-CD2 3.92Å; A3-V109 HydrophobicContact CB-CG1 4.09Å; A3-V134 HydrophobicContact CB-CG2 4.29Å; A3-V134 PolarHBondContact N-O 3Å
4I75Confident75.2Confident110 Ų11093.9 Ų93.956%0.56448%0.478SS*.EExtended strand (participates in β ladder)trans-95.8123.3172.6-60.3176.4000106.8V6 I25 T26I4-V6 HydrophobicContact CG2-CG2 4.36Å; I4-I25 VanDerWaalsContact O-CA 3.27Å; I4-I25 WeakPolarHBondContact O-CA 3.24Å; I4-T26 PolarHBondContact N-O 3.04Å; I4-T26 PolarHBondContact O-N 3.22Å
5C78.1Confident76.2Confident40 Ų4095.6 Ų95.627%0.2748%0.483SS..EExtended strand (participates in β ladder)trans-117.7113.8-175.8-177.10000108.6I7 I25C5-I7 WeakPolarHBondContact SG-CG1 3.28Å; C5-I25 HydrophobicContact CB-CG1 4.32Å
6V75.9Confident77.1Confident93 Ų93101.6 Ų101.656%0.56451%0.505SS*.EExtended strand (participates in β ladder)trans-117.8103172.5-177.40000107.1I4 G23 E24I4-V6 HydrophobicContact CG2-CG2 4.36Å; V6-G23 VanDerWaalsContact O-CA 3.23Å; V6-G23 WeakPolarHBondContact O-CA 3.3Å; V6-E24 PolarHBondContact N-O 3.43Å; V6-E24 PolarHBondContact O-N 2.82Å; V6-E24 VanDerWaalsContact O-N 3.08Å
7I75.2Confident78Confident44 Ų44102.9 Ų102.923%0.22651%0.509CS..EExtended strand (participates in β ladder)trans-123.7135.3-176.9-56.9-71.9000108.6C5 L21 Y22 I25 F35 V87C5-I7 WeakPolarHBondContact SG-CG1 3.28Å; I7-L21 HydrophobicContact CG2-CB 4.12Å; I7-L21 HydrophobicContact CG2-CD2 4.41Å; I7-Y22 CarbonylContact C-O 3.52Å; I7-Y22 WeakPolarHBondContact CA-O 3.13Å; I7-I25 HydrophobicContact CD1-CG1 4.44Å; I7-F35 HydrophobicContact CD1-CZ 4.33Å; I7-F35 HydrophobicContact CG1-CZ 4.29Å; I7-V87 HydrophobicContact CD1-CB 3.69Å; I7-V87 HydrophobicContact CD1-CG1 3.98Å; I7-V87 HydrophobicContact CD1-CG2 3.66Å
8R80.7Confident78.8Confident147 Ų14799.2 Ų99.256%0.55550%0.495SS*.EExtended strand (participates in β ladder)trans-113.4147.7174.3-65.6-176.1179.2-154-4.2109.2L21 Y22R8-L21 WeakPolarHBondContact O-CA 3.04Å; R8-Y22 HydrophobicContact CB-CD1 4.36Å; R8-Y22 HydrophobicContact CB-CD2 4.29Å; R8-Y22 HydrophobicContact CB-CE1 3.78Å; R8-Y22 HydrophobicContact CB-CE2 3.71Å; R8-Y22 VanDerWaalsContact CB-CZ 3.41Å; R8-Y22 HydrophobicContact CG-CE2 4.28Å; R8-Y22 PolarHBondContact N-O 2.99Å; R8-Y22 PolarHBondContact O-N 3.07Å
9G78Confident79.6Confident30 Ų3094 Ų9431%0.30947%0.469SS..  trans-97.1-175.1172.100000112R20 Y22G9-R20 CarbonylContact C-O 3.52Å; G9-R20 WeakPolarHBondContact CA-O 3.2Å; G9-Y22 WeakPolarHBondContact O-CE1 3.43Å
10E78.6Confident80.4Confident66 Ų6694.3 Ų94.331%0.30846%0.464SS..  trans-69.9143.2175.9-169.1171.7-158.700112.8K12 R20E10-K12 VanDerWaalsContact C-N 3.3Å; E10-K12 PolarHBondContact O-N 2.95Å; E10-R20 PolarHBondContact N-O 2.85Å
11D74.7Confident81Confident119 Ų11990.4 Ų90.464%0.63645%0.446SS*.SBendtrans-70.4-25.9-176.9-60.1-27.2000113.2
12K81.4Confident83.3Confident176 Ų17683.8 Ų83.877%0.76541%0.41SS*.SBendtrans-131.186.3-177.2-68.4-177.4-176.2174.70110E10E10-K12 VanDerWaalsContact C-N 3.3Å; E10-K12 PolarHBondContact O-N 2.95Å
13P83.6Confident84.6Confident49 Ų4976 Ų7632%0.31838%0.383SS..  trans-66.9147.9-176.2-10.822.5000112.3L96 M97P13-L96 HydrophobicContact CB-CB 3.86Å; P13-L96 HydrophobicContact CB-CD1 4.25Å; P13-L96 HydrophobicContact CB-CG 4.45Å; P13-L96 HydrophobicContact CG-CB 4.13Å; P13-L96 HydrophobicContact CG-CD1 4.12Å; P13-M97 HydrophobicContact CB-CE 3.97Å; P13-M97 HydrophobicContact CB-CG 4.27Å; P13-M97 HydrophobicContact CB-SD 4.43Å; P13-M97 HydrophobicContact CG-CE 4.42Å
14S87.8Confident85.8Confident32 Ų3279.2 Ų79.222%0.22440%0.396CS..  trans-138.6141.5178.3172.90000109.6K16 E17S14-K16 PolarHBondContact O-N 3.15Å; S14-K16 PolarHBondContact OG-N 2.95Å; S14-E17 PolarHBondContact OG-N 2.8Å; S14-E17 VanDerWaalsContact OG-N 3.15Å
15E90.3Very high86.9Confident120 Ų12074 Ų7456%0.56137%0.369SS*.SBendtrans-71.5-20.9170.4-66.7-169.9-124.900112K95 M97E15-K95 WeakPolarHBondContact O-CE 3.39Å; E15-K95 PolarHBondContact O-NZ 3.33Å; E15-M97 HydrophobicContact CG-CG 3.8Å; E15-M97 HydrophobicContact CG-SD 4.21Å
16K90.1Very high87.7Confident192 Ų19274.2 Ų74.284%0.83537%0.369SS*.SBendtrans-96.6-37.2-174.4-62.1-177.8-178.4179.50113.5S14S14-K16 PolarHBondContact O-N 3.15Å; S14-K16 PolarHBondContact OG-N 2.95Å
17E91.9Very high88.7Confident123 Ų12371.3 Ų71.358%0.57536%0.358SS*.SBendtrans-84.6165.1-177.1-57.2-58.9147.300111.6S14 K95S14-E17 PolarHBondContact OG-N 2.8Å; S14-E17 VanDerWaalsContact OG-N 3.15Å; E17-K95 PolarHBondContact O-NZ 2.99Å
18S93Very high89.7Confident37 Ų3770 Ų7026%0.25935%0.351SS..PPolyproline II helixtrans-77.1135.6174.3-59.40000110.8D91 P92S18-D91 CarbonylContact C-O 3.54Å; S18-D91 WeakPolarHBondContact CA-O 3.42Å; S18-P92 WeakPolarHBondContact OG-CA 3.44Å
19T94.8Very high90.5Very high0 Ų065.8 Ų65.80%035%0.348CS..EExtended strand (participates in β ladder)trans-79.5130.5174.6-60.60000109.5L21 Q90 D91 I94 L96T19-L21 HydrophobicContact CG2-CD1 4.2Å; T19-Q90 WeakPolarHBondContact O-CA 3.43Å; T19-D91 PolarHBondContact N-O 2.79Å; T19-D91 PolarHBondContact O-N 2.95Å; T19-I94 VanDerWaalsContact CB-O 3.28Å; T19-I94 WeakPolarHBondContact CB-O 3.44Å; T19-I94 HydrophobicContact CG2-CG2 4.22Å; T19-I94 PolarHBondContact OG1-O 3.12Å; T19-L96 HydrophobicContact CG2-CD1 4Å; T19-L96 HydrophobicContact CG2-CD2 4.25Å; T19-L96 HydrophobicContact CG2-CG 3.96Å
20R94.6Very high91.4Very high99 Ų9968.6 Ų68.637%0.37436%0.361SS..EExtended strand (participates in β ladder)trans-89.9129.6168.3-170177.9176.5-131.95.5110.9G9 E10 Y22 D88 I89G9-R20 CarbonylContact C-O 3.52Å; G9-R20 WeakPolarHBondContact CA-O 3.2Å; E10-R20 PolarHBondContact N-O 2.85Å; R20-Y22 HydrophobicContact CG-CD1 4.38Å; R20-D88 IonicContact CZ-OD1 3.84Å; R20-D88 VanDerWaalsContact CZ-OD1 3.28Å; R20-D88 IonicContact CZ-OD2 2.73Å; R20-D88 IonicContact NE-OD1 3.26Å; R20-D88 PolarHBondContact NE-OD1 3.3Å; R20-D88 IonicContact NE-OD2 3.09Å; R20-D88 IonicContact NH2-OD1 3.58Å; R20-D88 PolarHBondContact NH2-OD1 3.11Å; R20-D88 IonicContact NH2-OD2 3.29Å; R20-D88 PolarHBondContact NH2-OD2 3.29Å; R20-I89 CarbonylContact C-O 3.59Å; R20-I89 VanDerWaalsContact CA-O 3.32Å; R20-I89 WeakPolarHBondContact CA-O 3.23Å
21L94Very high92.4Very high13 Ų1366.9 Ų66.97%0.06836%0.361CS..EExtended strand (participates in β ladder)trans-114.9126.2171.2-59.992.5000108.6I7 R8 T19 M74 D88 I89 I94 I107I7-L21 HydrophobicContact CG2-CB 4.12Å; I7-L21 HydrophobicContact CG2-CD2 4.41Å; R8-L21 WeakPolarHBondContact O-CA 3.04Å; T19-L21 HydrophobicContact CG2-CD1 4.2Å; L21-M74 HydrophobicContact CD1-SD 4.14Å; L21-M74 HydrophobicContact CD2-CE 4.49Å; L21-M74 HydrophobicContact CD2-SD 3.75Å; L21-D88 WeakPolarHBondContact O-CA 3.39Å; L21-I89 PolarHBondContact N-O 2.88Å; L21-I89 PolarHBondContact O-N 2.94Å; L21-I94 HydrophobicContact CD1-CG2 4.27Å; L21-I107 HydrophobicContact CD2-CD1 4.14Å
22Y94.3Very high93.5Very high66 Ų6665.8 Ų65.826%0.25935%0.35SS..EExtended strand (participates in β ladder)trans-142.4152.5-17964-83000112.4I7 R8 G9 R20 V87I7-Y22 CarbonylContact C-O 3.52Å; I7-Y22 WeakPolarHBondContact CA-O 3.13Å; R8-Y22 HydrophobicContact CB-CD1 4.36Å; R8-Y22 HydrophobicContact CB-CD2 4.29Å; R8-Y22 HydrophobicContact CB-CE1 3.78Å; R8-Y22 HydrophobicContact CB-CE2 3.71Å; R8-Y22 VanDerWaalsContact CB-CZ 3.41Å; R8-Y22 HydrophobicContact CG-CE2 4.28Å; R8-Y22 PolarHBondContact N-O 2.99Å; R8-Y22 PolarHBondContact O-N 3.07Å; G9-Y22 WeakPolarHBondContact O-CE1 3.43Å; R20-Y22 HydrophobicContact CG-CD1 4.38Å; Y22-V87 CarbonylContact C-O 3.59Å; Y22-V87 WeakPolarHBondContact CA-O 3.44Å
23G94.6Very high94.3Very high25 Ų2557.8 Ų57.826%0.25832%0.316SS..EExtended strand (participates in β ladder)trans155-152.9179.600000113.6V6 V87V6-G23 VanDerWaalsContact O-CA 3.23Å; V6-G23 WeakPolarHBondContact O-CA 3.3Å; G23-V87 PolarHBondContact N-O 3.05Å; G23-V87 PolarHBondContact O-N 3.28Å
24E96.2Very high95Very high83 Ų8355.4 Ų55.439%0.38830%0.3SS..EExtended strand (participates in β ladder)trans-141.4141.3-177.2-165.4174.112700111.3V6 T26 V84 A85V6-E24 PolarHBondContact N-O 3.43Å; V6-E24 PolarHBondContact O-N 2.82Å; V6-E24 VanDerWaalsContact O-N 3.08Å; E24-T26 HydrophobicContact CG-CG2 4.02Å; E24-T26 WeakPolarHBondContact OE1-CG2 3.31Å; E24-V84 HydrophobicContact CG-CG1 3.49Å; E24-V84 VanDerWaalsContact CG-CG1 3.49Å; E24-V84 WeakPolarHBondContact OE1-CG1 3.35Å; E24-A85 WeakPolarHBondContact CA-O 3.39Å
25I96.5Very high95.5Very high0 Ų053.9 Ų53.90%029%0.29CS..EExtended strand (participates in β ladder)trans-120126.1171.5-52.2170.7000108.1A3 I4 C5 I7 L28 F35 V77 V84 A85 V87 V109A3-I25 HydrophobicContact CB-CG2 3.95Å; I4-I25 VanDerWaalsContact O-CA 3.27Å; I4-I25 WeakPolarHBondContact O-CA 3.24Å; C5-I25 HydrophobicContact CB-CG1 4.32Å; I7-I25 HydrophobicContact CD1-CG1 4.44Å; I25-L28 HydrophobicContact CB-CD1 4.14Å; I25-L28 HydrophobicContact CG2-CD1 3.73Å; I25-L28 HydrophobicContact CG2-CD2 4.31Å; I25-L28 HydrophobicContact CG2-CG 3.98Å; I25-F35 HydrophobicContact CD1-CD2 4.05Å; I25-F35 HydrophobicContact CD1-CE2 3.58Å; I25-F35 HydrophobicContact CD1-CZ 4.09Å; I25-V77 HydrophobicContact CD1-CG1 4.33Å; I25-V77 HydrophobicContact CD1-CG2 4.16Å; I25-V84 CarbonylContact O-C 3.56Å; I25-V84 WeakPolarHBondContact O-CA 3.26Å; I25-A85 HydrophobicContact CB-CB 4.37Å; I25-A85 PolarHBondContact N-O 2.74Å; I25-A85 PolarHBondContact O-N 2.9Å; I25-V87 HydrophobicContact CD1-CG2 3.9Å; I25-V87 HydrophobicContact CG1-CG2 4.06Å; I25-V109 HydrophobicContact CD1-CB 4.3Å; I25-V109 HydrophobicContact CD1-CG2 4.36Å; I25-V109 HydrophobicContact CG2-CG1 4.24Å
26T96.4Very high95.9Very high45 Ų4548.2 Ų48.228%0.27626%0.263SS..EExtended strand (participates in β ladder)trans-119.5156.6-177.363.90000112.2A3 I4 E24 G83 V84A3-T26 VanDerWaalsContact CA-O 3.25Å; A3-T26 WeakPolarHBondContact CA-O 3.36Å; I4-T26 PolarHBondContact N-O 3.04Å; I4-T26 PolarHBondContact O-N 3.22Å; E24-T26 HydrophobicContact CG-CG2 4.02Å; E24-T26 WeakPolarHBondContact OE1-CG2 3.31Å; T26-G83 CarbonylContact C-O 3.59Å; T26-G83 WeakPolarHBondContact CA-O 3.27Å; T26-V84 HydrophobicContact CG2-CG1 4.4Å; T26-V84 HydrophobicContact CG2-CG2 4.13Å
27G95.7Very high96.3Very high31 Ų3139 Ų3932%0.3222%0.223SC..SBendtrans83.520178.700000114.4G83G27-G83 PolarHBondContact N-O 2.8Å
28L96.7Very high96.6Very high16 Ų1633.3 Ų33.38%0.08420%0.196CC..PPolyproline II helixtrans-84.7162.5175-64.7177.3000111.5A3 I25 V77 A79 G83 A85 V109 V134A3-L28 HydrophobicContact CB-CD2 3.92Å; I25-L28 HydrophobicContact CB-CD1 4.14Å; I25-L28 HydrophobicContact CG2-CD1 3.73Å; I25-L28 HydrophobicContact CG2-CD2 4.31Å; I25-L28 HydrophobicContact CG2-CG 3.98Å; L28-V77 HydrophobicContact CD1-CG2 4.41Å; L28-A79 HydrophobicContact CB-CB 3.66Å; L28-A79 HydrophobicContact CD1-CB 4.01Å; L28-A79 HydrophobicContact CG-CB 4.49Å; L28-G83 PolarHBondContact N-O 2.74Å; L28-G83 VanDerWaalsContact N-O 3.07Å; L28-G83 WeakPolarHBondContact O-CA 3.33Å; L28-A85 HydrophobicContact CD1-CB 3.93Å; L28-V109 HydrophobicContact CD1-CG2 4.2Å; L28-V109 HydrophobicContact CD2-CG2 3.97Å; L28-V134 HydrophobicContact CD2-CG2 3.66Å
29A96.7Very high96.9Very high59 Ų5934.6 Ų34.649%0.48820%0.198SC..PPolyproline II helixtrans-73.1151.316400000109G31 H33 A79A29-G31 PolarHBondContact O-N 2.93Å; A29-H33 PolarHBondContact O-NE2 2.88Å; A29-A79 VanDerWaalsContact O-CB 3.24Å; A29-A79 WeakPolarHBondContact O-CB 3.25Å
30P97.8Very high97.1Very high89 Ų8941 Ų4158%0.57822%0.223SC*.SBendtrans-60.9136173.4-23.334.5000111.3
31G98.4Very high97.3Very high30 Ų3037.9 Ų37.931%0.30922%0.222SC..EExtended strand (participates in β ladder)trans123.4-163.3179.900000113.8A29 V78 A79A29-G31 PolarHBondContact O-N 2.93Å; G31-V78 CarbonylContact O-C 3.48Å; G31-V78 WeakPolarHBondContact O-CA 3.27Å; G31-A79 PolarHBondContact N-O 3.09Å; G31-A79 PolarHBondContact O-N 2.85Å
32K98.6Very high97.5Very high96 Ų9640.2 Ų40.242%0.41723%0.234SC..EExtended strand (participates in β ladder)trans-86.5142.4-178.1-75172.8179.5-176.90111.5N76 V77 V78 E113K32-N76 HydrophobicContact CB-CB 4.11Å; K32-N76 HydrophobicContact CD-CB 4.41Å; K32-N76 HydrophobicContact CG-CB 4.18Å; K32-V77 WeakPolarHBondContact CA-O 3.4Å; K32-V78 HydrophobicContact CG-CG2 4.1Å; K32-E113 HydrophobicContact CB-CB 3.88Å; K32-E113 HydrophobicContact CB-CG 3.88Å; K32-E113 HydrophobicContact CD-CG 3.83Å; K32-E113 WeakPolarHBondContact CD-OE1 3.39Å; K32-E113 WeakPolarHBondContact CE-OE1 3.18Å; K32-E113 IonicContact NZ-OE1 3.73Å; K32-E113 PolarHBondContact NZ-OE1 3.03Å; K32-E113 PolarHBondContact O-N 2.74Å
33H98.5Very high97.5Very high8 Ų841.3 Ų41.34%0.03724%0.244CC..EExtended strand (participates in β ladder)trans-135.6126.5176.8-72.3-87.1000109.5A29 N76 V77 V109 H110 I111 A112A29-H33 PolarHBondContact O-NE2 2.88Å; H33-N76 VanDerWaalsContact C-OD1 3.31Å; H33-N76 CarbonylContact O-C 3.58Å; H33-N76 VanDerWaalsContact O-CA 3.29Å; H33-N76 WeakPolarHBondContact O-CA 3.23Å; H33-V77 HydrophobicContact CB-CG2 3.95Å; H33-V77 PolarHBondContact N-O 2.76Å; H33-V77 PolarHBondContact O-N 3.18Å; H33-V109 HydrophobicContact CB-CG2 3.91Å; H33-H110 WeakPolarHBondContact CB-O 3.4Å; H33-H110 PolarHBondContact ND1-O 3.01Å; H33-I111 PolarHBondContact CE1-O 2.84Å; H33-I111 PolarHBondContact ND1-O 3.39Å; H33-A112 WeakPolarHBondContact CA-O 3.44Å
34G98.6Very high97.6Very high0 Ų045.4 Ų45.40%027%0.265CS..EExtended strand (participates in β ladder)trans-56.4140.7174.600000111.6G75 N76 V109 H110 A112G34-G75 CarbonylContact C-O 3.51Å; G34-G75 WeakPolarHBondContact CA-O 3.4Å; G34-N76 PolarHBondContact N-OD1 3.29Å; G34-V109 CarbonylContact O-C 3.43Å; G34-V109 WeakPolarHBondContact O-CA 3.43Å; G34-H110 WeakPolarHBondContact O-CB 3.33Å; G34-H110 PolarHBondContact O-CD2 3.08Å; G34-H110 PolarHBondContact O-N 3.06Å; G34-A112 PolarHBondContact N-O 3.47Å
35F98.4Very high97.6Very high0 Ų049.5 Ų49.50%028%0.281CS..EExtended strand (participates in β ladder)trans-142.1112.2-171.7-168.5-120.7000110.7I7 I25 M74 G75 V77 V87 I89 I107 V108 V109I7-F35 HydrophobicContact CD1-CZ 4.33Å; I7-F35 HydrophobicContact CG1-CZ 4.29Å; I25-F35 HydrophobicContact CD1-CD2 4.05Å; I25-F35 HydrophobicContact CD1-CE2 3.58Å; I25-F35 HydrophobicContact CD1-CZ 4.09Å; F35-M74 HydrophobicContact CD1-CB 4.29Å; F35-M74 HydrophobicContact CD1-CE 3.72Å; F35-M74 HydrophobicContact CD1-SD 4.48Å; F35-M74 HydrophobicContact CE1-CE 3.77Å; F35-M74 HydrophobicContact CE1-SD 4.46Å; F35-M74 HydrophobicContact CG-CE 4.45Å; F35-M74 CarbonylContact O-C 3.53Å; F35-M74 WeakPolarHBondContact O-CA 3.09Å; F35-M74 WeakPolarHBondContact O-CB 3.45Å; F35-M74 PolarHBondContact O-N 3.48Å; F35-G75 PolarHBondContact N-O 2.73Å; F35-V77 HydrophobicContact CB-CG1 3.87Å; F35-V77 HydrophobicContact CB-CG2 4.44Å; F35-V77 HydrophobicContact CD1-CG1 3.76Å; F35-V77 HydrophobicContact CD2-CG1 4.24Å; F35-V77 HydrophobicContact CE1-CG1 4.3Å; F35-V77 HydrophobicContact CG-CG1 3.71Å; F35-V87 HydrophobicContact CE1-CG1 4.25Å; F35-I89 HydrophobicContact CD1-CD1 3.95Å; F35-I89 HydrophobicContact CE1-CD1 4.23Å; F35-I107 HydrophobicContact CE1-CD1 3.65Å; F35-I107 HydrophobicContact CE1-CG1 4.17Å; F35-I107 HydrophobicContact CE2-CD1 3.94Å; F35-I107 HydrophobicContact CE2-CG1 3.76Å; F35-I107 HydrophobicContact CZ-CD1 3.21Å; F35-I107 HydrophobicContact CZ-CG1 3.57Å; F35-V108 WeakPolarHBondContact CA-O 3.29Å; F35-V108 WeakPolarHBondContact CD2-O 3.45Å; F35-V109 HydrophobicContact CD2-CB 3.97Å; F35-V109 HydrophobicContact CD2-CG2 4.5Å; F35-V109 HydrophobicContact CE2-CB 4.37Å
36H98.7Very high97.5Very high0 Ų051 Ų510%030%0.297CS..EExtended strand (participates in β ladder)trans-140153-166.7-45.5117.1000112.7H53 H61 G72 I107 V108 H110 D114H36-H53 AromaticContact CD2-CE1 3.7Å; H36-H53 AromaticContact CE1-CE1 3.5Å; H36-H53 AromaticContact CE1-NE2 3.81Å; H36-H53 AromaticContact CG-CE1 3.45Å; H36-H53 VanDerWaalsContact CG-CE1 3.45Å; H36-H53 AromaticContact CG-ND1 3.93Å; H36-H53 AromaticContact CG-NE2 3.67Å; H36-H53 AromaticContact ND1-CE1 3.34Å; H36-H53 PolarHBondContact ND1-CE1 3.26Å; H36-H53 VanDerWaalsContact ND1-CE1 3.34Å; H36-H53 AromaticContact ND1-NE2 3.3Å; H36-H53 PolarHBondContact ND1-NE2 2.93Å; H36-H53 AromaticContact NE2-CE1 3.75Å; H36-H61 AromaticContact NE2-CE1 3.96Å; H36-G72 CarbonylContact C-O 3.6Å; H36-G72 WeakPolarHBondContact CA-O 3.41Å; H36-I107 CarbonylContact O-C 3.59Å; H36-I107 WeakPolarHBondContact O-CA 3.48Å; H36-V108 PolarHBondContact N-O 3.13Å; H36-V108 PolarHBondContact O-N 2.81Å; H36-H110 AromaticContact CE1-CD2 3.77Å; H36-H110 AromaticContact CE1-NE2 3.84Å; H36-H110 AromaticContact ND1-CD2 3.26Å; H36-H110 PolarHBondContact ND1-CD2 3.11Å; H36-H110 VanDerWaalsContact ND1-CD2 3.26Å; H36-H110 AromaticContact ND1-CE1 3.96Å; H36-H110 AromaticContact ND1-NE2 3.05Å; H36-H110 PolarHBondContact ND1-NE2 3.5Å; H36-D114 IonicContact NE2-OD2 3.72Å; H36-D114 PolarHBondContact NE2-OD2 3.13Å; H36-D114 VanDerWaalsContact NE2-OD2 3.09Å
37V98.5Very high97.6Very high0 Ų050.1 Ų50.10%029%0.292CS..EExtended strand (participates in β ladder)trans-86.8123.8159-178.20000108.7Y54 G72 M74 I94 V102 R105 T106 I139V37-Y54 PolarHBondContact O-N 2.96Å; V37-G72 PolarHBondContact N-O 3.5Å; V37-M74 HydrophobicContact CG2-CE 3.79Å; V37-M74 HydrophobicContact CG2-SD 4.5Å; V37-I94 HydrophobicContact CG2-CD1 3.81Å; V37-V102 HydrophobicContact CG1-CB 4.04Å; V37-V102 HydrophobicContact CG1-CG1 4.01Å; V37-V102 HydrophobicContact CG2-CB 4.49Å; V37-V102 HydrophobicContact CG2-CG1 4.31Å; V37-R105 HydrophobicContact CG1-CB 3.76Å; V37-T106 CarbonylContact C-O 3.52Å; V37-T106 WeakPolarHBondContact CA-O 2.97Å; V37-I139 HydrophobicContact CG1-CD1 4Å; V37-I139 HydrophobicContact CG2-CD1 4.01Å
38H98.7Very high97.6Very high2 Ų254.8 Ų54.81%0.00931%0.308CS..EExtended strand (participates in β ladder)trans-97.6149.7173.2-78.1-111.8000111.4W40 A50 G51 A52 H53 R105 T106 V108 H110H38-W40 PolarHBondContact O-N 3.16Å; H38-A50 HydrophobicContact CB-CB 3.7Å; H38-G51 PolarHBondContact ND1-O 3Å; H38-A52 CarbonylContact C-O 3.19Å; H38-A52 WeakPolarHBondContact CA-O 3.38Å; H38-A52 WeakPolarHBondContact CB-O 3.47Å; H38-A52 PolarHBondContact ND1-O 2.69Å; H38-H53 AromaticContact CE1-CD2 3.52Å; H38-H53 AromaticContact NE2-CD2 3.55Å; H38-H53 AromaticContact NE2-NE2 3.84Å; H38-R105 WeakPolarHBondContact O-CB 3.29Å; H38-T106 PolarHBondContact N-O 3.06Å; H38-T106 PolarHBondContact O-N 3.1Å; H38-V108 HydrophobicContact CB-CG2 4.05Å; H38-V108 VanDerWaalsContact CD2-CB 3.46Å; H38-V108 WeakPolarHBondContact CD2-CB 3.45Å; H38-V108 WeakPolarHBondContact CD2-CG2 3.43Å; H38-H110 AromaticContact NE2-CE1 3.82Å; H38-H110 AromaticContact NE2-NE2 3.28Å; H38-H110 PolarHBondContact NE2-NE2 3.01Å
39E98.6Very high97.7Very high65 Ų6555 Ų5530%0.30431%0.311SS..SBendtrans-56.5-44-164.7-173.5176-164.200114.3A50 A52 R105E39-A50 PolarHBondContact N-O 2.89Å; E39-A52 PolarHBondContact N-O 2.88Å; E39-R105 WeakPolarHBondContact O-CG 3.41Å; E39-R105 PolarHBondContact O-NH1 3.15Å
40W98.5Very high97.7Very high134 Ų13452.1 Ų52.151%0.50829%0.288SS..  trans-105.9136.3-169.8-51.4108.2000112H38 D42 A50 T106H38-W40 PolarHBondContact O-N 3.16Å; W40-D42 HydrophobicContact CB-CB 4.05Å; W40-D42 PolarHBondContact O-N 3.18Å; W40-A50 PolarHBondContact N-O 3.44Å; W40-A50 WeakPolarHBondContact O-CA 3.42Å; W40-T106 WeakPolarHBondContact O-CB 3.49Å; W40-T106 PolarHBondContact O-OG1 3Å
41G98Very high97.8Very high34 Ų3449 Ų4935%0.35127%0.271SS..  trans-76.145.316200000112.5G104 I138G41-G104 WeakPolarHBondContact CA-O 3.37Å; G41-G104 PolarHBondContact N-O 3.31Å; G41-G104 VanDerWaalsContact N-O 3.11Å; G41-I138 VanDerWaalsContact O-CD1 3.27Å; G41-I138 WeakPolarHBondContact O-CD1 3.32Å
42D98.1Very high97.8Very high62 Ų6250.5 Ų50.533%0.33228%0.281SS..  trans-113.9120.7-178-175.6-5.4000109.7W40 T44 S49 A50W40-D42 HydrophobicContact CB-CB 4.05Å; W40-D42 PolarHBondContact O-N 3.18Å; D42-T44 WeakPolarHBondContact OD1-CB 3.32Å; D42-T44 WeakPolarHBondContact OD1-CG2 3.35Å; D42-T44 PolarHBondContact OD1-N 2.75Å; D42-T44 PolarHBondContact OD1-OG1 2.92Å; D42-T44 PolarHBondContact OD2-OG1 2.92Å; D42-S49 CarbonylContact O-C 3.37Å; D42-S49 WeakPolarHBondContact O-CB 3.03Å; D42-A50 PolarHBondContact O-N 2.77Å; D42-A50 VanDerWaalsContact O-N 3.13Å
43N94.7Very high97.8Very high88 Ų8846.3 Ų46.347%0.47126%0.263SS..  trans-118.916.7178-158.630.2000112.5K45 G46 C47N43-K45 PolarHBondContact O-N 2.83Å; N43-K45 VanDerWaalsContact O-N 3.15Å; N43-G46 PolarHBondContact O-N 2.78Å; N43-G46 WeakPolarHBondContact OD1-CA 3.41Å; N43-G46 PolarHBondContact OD1-O 3.26Å; N43-C47 PolarHBondContact OD1-N 2.97Å
44T97.4Very high97.8Very high112 Ų11246.3 Ų46.369%0.68726%0.262SS*.THydrogen-bonded Turntrans-56.4-29.2-177.650.20000113.6D42 S49D42-T44 WeakPolarHBondContact OD1-CB 3.32Å; D42-T44 WeakPolarHBondContact OD1-CG2 3.35Å; D42-T44 PolarHBondContact OD1-N 2.75Å; D42-T44 PolarHBondContact OD1-OG1 2.92Å; D42-T44 PolarHBondContact OD2-OG1 2.92Å; T44-S49 PolarHBondContact OG1-OG 3.32Å
45K96.4Very high97.8Very high168 Ų16848.6 Ų48.673%0.7328%0.275SS*.THydrogen-bonded Turntrans-121.836.1174.9-56.3178.5-178.1173.90111.4N43 S49N43-K45 PolarHBondContact O-N 2.83Å; N43-K45 VanDerWaalsContact O-N 3.15Å; K45-S49 VanDerWaalsContact CB-OG 3.3Å; K45-S49 WeakPolarHBondContact CB-OG 3.4Å; K45-S49 PolarHBondContact N-OG 2.98Å
46G95.2Very high97.8Very high32 Ų3251 Ų5133%0.3329%0.29SS..G310 helixtrans66.4-157.2-169.300000111.3N43 I48 S49N43-G46 PolarHBondContact O-N 2.78Å; N43-G46 WeakPolarHBondContact OD1-CA 3.41Å; N43-G46 PolarHBondContact OD1-O 3.26Å; G46-I48 PolarHBondContact O-N 3.38Å; G46-S49 PolarHBondContact O-N 2.83Å; G46-S49 VanDerWaalsContact O-N 3.15Å
47C96.6Very high97.8Very high26 Ų2656 Ų5618%0.17631%0.312CS..G310 helixtrans-61.1-19.6-172.9-52.90000114.5N43 S49 A50 R133 C136N43-C47 PolarHBondContact OD1-N 2.97Å; C47-S49 VanDerWaalsContact C-N 3.28Å; C47-S49 PolarHBondContact O-N 3.24Å; C47-A50 WeakPolarHBondContact O-CB 3.37Å; C47-A50 PolarHBondContact O-N 3.4Å; C47-R133 HydrophobicContact CB-CB 3.67Å; C47-R133 HydrophobicContact CB-CG 4.31Å; C47-R133 VanDerWaalsContact O-CD 3.29Å; C47-R133 WeakPolarHBondContact O-CD 3.43Å; C47-R133 PolarHBondContact O-NH1 3.31Å; C47-C136 WeakPolarHBondContact CA-SG 3.27Å; C47-C136 HydrophobicContact CB-CB 3.69Å; C47-C136 WeakPolarHBondContact CB-SG 3.42Å; C47-C136 WeakPolarHBondContact SG-CB 3.37Å; C47-C136 CovalentContact SG-SG 2.03Å; C47-C136 PolarHBondContact SG-SG 2.8Å
48I96.8Very high97.7Very high129 Ų12959.2 Ų59.266%0.66235%0.345SS*.G310 helixtrans-63.2-36.8179.4-66.4172.7000111G46 A50 G51 R133G46-I48 PolarHBondContact O-N 3.38Å; I48-A50 PolarHBondContact O-N 2.83Å; I48-A50 VanDerWaalsContact O-N 3.14Å; I48-G51 PolarHBondContact O-N 2.82Å; I48-R133 PolarHBondContact O-NH1 3.24Å
49S97.8Very high97.7Very high20 Ų2063.3 Ų63.314%0.1436%0.363CS..G310 helixtrans-65.1-16.3-179.9-71.10000113.5D42 T44 K45 G46 C47 G51D42-S49 CarbonylContact O-C 3.37Å; D42-S49 WeakPolarHBondContact O-CB 3.03Å; T44-S49 PolarHBondContact OG1-OG 3.32Å; K45-S49 VanDerWaalsContact CB-OG 3.3Å; K45-S49 WeakPolarHBondContact CB-OG 3.4Å; K45-S49 PolarHBondContact N-OG 2.98Å; G46-S49 PolarHBondContact O-N 2.83Å; G46-S49 VanDerWaalsContact O-N 3.15Å; C47-S49 VanDerWaalsContact C-N 3.28Å; C47-S49 PolarHBondContact O-N 3.24Å; S49-G51 PolarHBondContact O-N 2.78Å; S49-G51 VanDerWaalsContact O-N 3.07Å
50A98.3Very high97.7Very high0 Ų063.1 Ų63.10%037%0.366CS..G310 helixtrans-64.6-13176.600000113.7H38 E39 W40 D42 C47 I48 T106H38-A50 HydrophobicContact CB-CB 3.7Å; E39-A50 PolarHBondContact N-O 2.89Å; W40-A50 PolarHBondContact N-O 3.44Å; W40-A50 WeakPolarHBondContact O-CA 3.42Å; D42-A50 PolarHBondContact O-N 2.77Å; D42-A50 VanDerWaalsContact O-N 3.13Å; C47-A50 WeakPolarHBondContact O-CB 3.37Å; C47-A50 PolarHBondContact O-N 3.4Å; I48-A50 PolarHBondContact O-N 2.83Å; I48-A50 VanDerWaalsContact O-N 3.14Å; A50-T106 HydrophobicContact CB-CG2 3.82Å
51G98.2Very high97.7Very high23 Ų2356.9 Ų56.924%0.23734%0.342CS..  trans76.2-152.1175.500000113.9H38 I48 S49 R133H38-G51 PolarHBondContact ND1-O 3Å; I48-G51 PolarHBondContact O-N 2.82Å; S49-G51 PolarHBondContact O-N 2.78Å; S49-G51 VanDerWaalsContact O-N 3.07Å; G51-R133 VanDerWaalsContact O-CZ 3.3Å; G51-R133 PolarHBondContact O-NH1 2.94Å; G51-R133 PolarHBondContact O-NH2 3.1Å
52A98.4Very high97.7Very high61 Ų6155.4 Ų55.450%0.50433%0.327SS..SBendtrans-75.6178179.200000111.7H38 E39H38-A52 CarbonylContact C-O 3.19Å; H38-A52 WeakPolarHBondContact CA-O 3.38Å; H38-A52 WeakPolarHBondContact CB-O 3.47Å; H38-A52 PolarHBondContact ND1-O 2.69Å; E39-A52 PolarHBondContact N-O 2.88Å
53H98.8Very high97.8Very high8 Ų852.6 Ų52.64%0.03731%0.312CS..BIsolated β-bridgetrans-60.9147.1168.6-65.1-168.2000109.4H36 H38 N55 H61 H70 D73H36-H53 AromaticContact CD2-CE1 3.7Å; H36-H53 AromaticContact CE1-CE1 3.5Å; H36-H53 AromaticContact CE1-NE2 3.81Å; H36-H53 AromaticContact CG-CE1 3.45Å; H36-H53 VanDerWaalsContact CG-CE1 3.45Å; H36-H53 AromaticContact CG-ND1 3.93Å; H36-H53 AromaticContact CG-NE2 3.67Å; H36-H53 AromaticContact ND1-CE1 3.34Å; H36-H53 PolarHBondContact ND1-CE1 3.26Å; H36-H53 VanDerWaalsContact ND1-CE1 3.34Å; H36-H53 AromaticContact ND1-NE2 3.3Å; H36-H53 PolarHBondContact ND1-NE2 2.93Å; H36-H53 AromaticContact NE2-CE1 3.75Å; H38-H53 AromaticContact CE1-CD2 3.52Å; H38-H53 AromaticContact NE2-CD2 3.55Å; H38-H53 AromaticContact NE2-NE2 3.84Å; H53-N55 PolarHBondContact O-N 3Å; H53-N55 VanDerWaalsContact O-N 3.08Å; H53-H61 AromaticContact CE1-CE1 3.98Å; H53-H61 AromaticContact CE1-ND1 3.68Å; H53-H61 AromaticContact ND1-ND1 3.55Å; H53-H70 HydrophobicContact CB-CB 4.29Å; H53-H70 WeakPolarHBondContact CB-ND1 3.27Å; H53-H70 AromaticContact CG-ND1 3.85Å; H53-H70 AromaticContact ND1-ND1 3.6Å; H53-D73 IonicContact CE1-OD1 3.89Å; H53-D73 IonicContact CG-OD1 3.68Å; H53-D73 IonicContact ND1-OD1 3.28Å; H53-D73 PolarHBondContact ND1-OD1 3.39Å
54Y98.8Very high97.9Very high9 Ų950.6 Ų50.64%0.03530%0.304CS..  trans-68.3109.4177.2176.6-131.6000110.5V37 P56 V71 G72 H100 V102 R105V37-Y54 PolarHBondContact O-N 2.96Å; Y54-P56 HydrophobicContact CE1-CG 4.02Å; Y54-P56 HydrophobicContact CE2-CB 3.91Å; Y54-P56 HydrophobicContact CE2-CG 3.87Å; Y54-V71 HydrophobicContact CD1-CB 3.94Å; Y54-V71 HydrophobicContact CD1-CG1 3.71Å; Y54-V71 HydrophobicContact CE1-CB 4.13Å; Y54-V71 HydrophobicContact CE1-CG1 3.74Å; Y54-V71 PolarHBondContact O-N 2.8Å; Y54-G72 PolarHBondContact O-N 2.92Å; Y54-H100 VanDerWaalsContact OH-CA 3.27Å; Y54-H100 WeakPolarHBondContact OH-CA 3.45Å; Y54-V102 HydrophobicContact CD1-CG1 4.05Å; Y54-V102 HydrophobicContact CE1-CG1 4.24Å; Y54-R105 VanDerWaalsContact CE2-NE 3.34Å; Y54-R105 VanDerWaalsContact CZ-CZ 3.47Å; Y54-R105 VanDerWaalsContact CZ-NH2 3.34Å; Y54-R105 PolarHBondContact OH-NH2 2.03Å
55N98.7Very high98Very high48 Ų4850.4 Ų50.426%0.25731%0.307SS..  trans-133.969.2-171.2-174.515.5000112.3H53 F57 G58 K59 H70H53-N55 PolarHBondContact O-N 3Å; H53-N55 VanDerWaalsContact O-N 3.08Å; N55-F57 PolarHBondContact O-N 2.87Å; N55-G58 PolarHBondContact O-N 2.63Å; N55-G58 PolarHBondContact OD1-N 3.02Å; N55-G58 VanDerWaalsContact OD1-N 3.09Å; N55-K59 PolarHBondContact ND2-N 3.44Å; N55-K59 PolarHBondContact ND2-O 3.27Å; N55-K59 PolarHBondContact OD1-N 3.2Å; N55-H70 HydrophobicContact CB-CB 4.12Å; N55-H70 PolarHBondContact ND2-CD2 2.82Å; N55-H70 PolarHBondContact ND2-NE2 3.07Å
56P98.4Very high98.1Very high51 Ų5144.8 Ų44.833%0.33129%0.285SS..THydrogen-bonded Turntrans-66.6-18-17829.4-35.5000113.4Y54 V71Y54-P56 HydrophobicContact CE1-CG 4.02Å; Y54-P56 HydrophobicContact CE2-CB 3.91Å; Y54-P56 HydrophobicContact CE2-CG 3.87Å; P56-V71 HydrophobicContact CG-CB 4.26Å; P56-V71 HydrophobicContact CG-CG2 3.6Å
57F98.1Very high98.1Very high105 Ų10551.7 Ų51.746%0.46131%0.309SS..THydrogen-bonded Turntrans-104.25.5-175.3-55.6-54.6000114.1N55 K59 V71 H100N55-F57 PolarHBondContact O-N 2.87Å; F57-K59 VanDerWaalsContact C-N 3.25Å; F57-K59 HydrophobicContact CB-CG 3.98Å; F57-K59 PolarHBondContact O-N 2.79Å; F57-V71 HydrophobicContact CD2-CG2 3.62Å; F57-V71 HydrophobicContact CE2-CG2 3.49Å; F57-V71 VanDerWaalsContact CE2-CG2 3.49Å; F57-H100 AromaticContact CE1-CE1 3.41Å; F57-H100 VanDerWaalsContact CE1-CE1 3.41Å; F57-H100 WeakPolarHBondContact CE1-CE1 3.42Å; F57-H100 AromaticContact CE1-NE2 3.38Å; F57-H100 WeakPolarHBondContact CE1-NE2 3.47Å; F57-H100 AromaticContact CZ-CD2 3.88Å; F57-H100 AromaticContact CZ-CE1 3.42Å; F57-H100 VanDerWaalsContact CZ-CE1 3.42Å; F57-H100 WeakPolarHBondContact CZ-CE1 3.45Å; F57-H100 AromaticContact CZ-CG 3.85Å; F57-H100 AromaticContact CZ-ND1 3.56Å; F57-H100 AromaticContact CZ-NE2 3.6Å
58G97.9Very high98.2Very high66 Ų6654.4 Ų54.468%0.6832%0.322SS*.  trans58.834.3178.800000114N55N55-G58 PolarHBondContact O-N 2.63Å; N55-G58 PolarHBondContact OD1-N 3.02Å; N55-G58 VanDerWaalsContact OD1-N 3.09Å
59K98.3Very high98.2Very high88 Ų8848.2 Ų48.238%0.38329%0.29SS..PPolyproline II helixtrans-79.3169.5177.2-60.7-63.6-175.1170.90111N55 F57 N68 R69 H70N55-K59 PolarHBondContact ND2-N 3.44Å; N55-K59 PolarHBondContact ND2-O 3.27Å; N55-K59 PolarHBondContact OD1-N 3.2Å; F57-K59 VanDerWaalsContact C-N 3.25Å; F57-K59 HydrophobicContact CB-CG 3.98Å; F57-K59 PolarHBondContact O-N 2.79Å; K59-N68 WeakPolarHBondContact CD-OD1 3.49Å; K59-R69 WeakPolarHBondContact CB-O 3.39Å; K59-R69 WeakPolarHBondContact CG-O 2.99Å; K59-H70 PolarHBondContact O-CD2 3.09Å; K59-H70 PolarHBondContact O-NE2 3.44Å; K59-H70 VanDerWaalsContact O-NE2 3.1Å
60V98.3Very high98.3Very high61 Ų6148 Ų4837%0.3729%0.286SS..PPolyproline II helixtrans-86160.6164.7-64.40000109.5N68 R69 H70V60-N68 WeakPolarHBondContact CG2-ND2 3.39Å; V60-R69 CarbonylContact O-C 3.55Å; V60-R69 WeakPolarHBondContact O-CA 3.41Å; V60-H70 PolarHBondContact O-N 2.8Å
61H98.8Very high98.3Very high4 Ų448 Ų482%0.01929%0.287CS..PPolyproline II helixtrans-63.7144.6174.8176.674.8000111.2H36 H53 H70 D73 D114 G117 S124 L125 G128H36-H61 AromaticContact NE2-CE1 3.96Å; H53-H61 AromaticContact CE1-CE1 3.98Å; H53-H61 AromaticContact CE1-ND1 3.68Å; H53-H61 AromaticContact ND1-ND1 3.55Å; H61-H70 PolarHBondContact N-NE2 3.43Å; H61-D73 WeakPolarHBondContact CA-OD2 3.44Å; H61-D73 IonicContact CE1-OD1 2.76Å; H61-D73 IonicContact CE1-OD2 3.03Å; H61-D73 IonicContact CG-OD2 3.69Å; H61-D73 IonicContact ND1-OD1 2.95Å; H61-D73 PolarHBondContact ND1-OD1 3.4Å; H61-D73 IonicContact ND1-OD2 3.07Å; H61-D73 PolarHBondContact ND1-OD2 3.05Å; H61-D73 VanDerWaalsContact ND1-OD2 3.07Å; H61-D114 IonicContact CE1-OD1 2.81Å; H61-D114 IonicContact CE1-OD2 2.74Å; H61-D114 PolarHBondContact CE1-OD2 3.01Å; H61-D114 VanDerWaalsContact CE1-OD2 3.29Å; H61-D114 IonicContact NE2-OD1 3.57Å; H61-D114 PolarHBondContact NE2-OD1 2.8Å; H61-D114 IonicContact NE2-OD2 2.74Å; H61-D114 PolarHBondContact NE2-OD2 2.89Å; H61-G117 PolarHBondContact CD2-N 3.36Å; H61-S124 PolarHBondContact CD2-O 2.84Å; H61-L125 VanDerWaalsContact CB-O 3.32Å; H61-L125 WeakPolarHBondContact CB-O 3.45Å; H61-L125 PolarHBondContact N-O 3.35Å; H61-G128 VanDerWaalsContact CD2-CA 3.46Å; H61-G128 WeakPolarHBondContact CD2-CA 3.19Å; H61-G128 PolarHBondContact CD2-N 2.83Å; H61-G128 VanDerWaalsContact CD2-N 3.3Å; H61-G128 VanDerWaalsContact NE2-CA 3.33Å; H61-G128 WeakPolarHBondContact NE2-CA 3.08Å; H61-G128 PolarHBondContact NE2-N 3.26Å
62G98.7Very high98.3Very high2 Ų247 Ų472%0.02128%0.276CS..  trans-162.8179.8-179.900000114D73G62-D73 PolarHBondContact N-OD2 3.47Å; G62-D73 VanDerWaalsContact N-OD2 3.1Å; G62-D73 WeakPolarHBondContact O-CB 3.45Å
63A98.7Very high98.3Very high3 Ų344 Ų443%0.02525%0.252CS..  trans-70.4157.3177.400000111.3S65 D66 R69 L116A63-S65 PolarHBondContact O-N 2.72Å; A63-D66 VanDerWaalsContact CB-OD2 3.28Å; A63-D66 WeakPolarHBondContact CB-OD2 3.29Å; A63-D66 PolarHBondContact N-OD2 3.07Å; A63-D66 WeakPolarHBondContact O-CB 3.38Å; A63-D66 PolarHBondContact O-N 3.08Å; A63-R69 WeakPolarHBondContact O-CD 3.44Å; A63-L116 HydrophobicContact CB-CB 3.88Å; A63-L116 HydrophobicContact CB-CD1 4Å; A63-L116 HydrophobicContact CB-CD2 4.34Å; A63-L116 HydrophobicContact CB-CG 4.31Å
64P98.3Very high98.3Very high46 Ų4643.9 Ų43.930%0.29925%0.251SS..THydrogen-bonded Turntrans-58.5-27.3177.6-27.234.9000114.7D66 R69 M74P64-D66 VanDerWaalsContact C-N 3.33Å; P64-R69 VanDerWaalsContact C-NH1 3.32Å; P64-R69 PolarHBondContact O-NH1 3.34Å; P64-M74 WeakPolarHBondContact CG-O 3.38Å
65S97.8Very high98.3Very high108 Ų10843.5 Ų43.576%0.75525%0.25SC*.THydrogen-bonded Turntrans-79.5-12.7177.2550000114.3A63A63-S65 PolarHBondContact O-N 2.72Å
66D98.2Very high98.3Very high50 Ų5043 Ų4327%0.26725%0.247SC..  trans-82.9141.6-173.6-61.1-18.5000110A63 P64 N68 R69A63-D66 VanDerWaalsContact CB-OD2 3.28Å; A63-D66 WeakPolarHBondContact CB-OD2 3.29Å; A63-D66 PolarHBondContact N-OD2 3.07Å; A63-D66 WeakPolarHBondContact O-CB 3.38Å; A63-D66 PolarHBondContact O-N 3.08Å; P64-D66 VanDerWaalsContact C-N 3.33Å; D66-N68 VanDerWaalsContact C-N 3.28Å; D66-R69 VanDerWaalsContact O-CD 3.31Å; D66-R69 WeakPolarHBondContact O-CD 3.49Å; D66-R69 VanDerWaalsContact O-CG 3.31Å; D66-R69 WeakPolarHBondContact O-CG 3.33Å
67E96.4Very high98.3Very high178 Ų17840.8 Ų40.883%0.83223%0.233SC*.SBendtrans-67.2-35.9172.2-173-173162.300110.9R69E67-R69 PolarHBondContact O-N 3.34Å
68N97.6Very high98.3Very high82 Ų8240.1 Ų40.144%0.43924%0.237SC..SBendtrans-96.988.7178.2-171.927.5000109.9K59 V60 D66K59-N68 WeakPolarHBondContact CD-OD1 3.49Å; V60-N68 WeakPolarHBondContact CG2-ND2 3.39Å; D66-N68 VanDerWaalsContact C-N 3.28Å
69R98.7Very high98.3Very high0 Ų037.2 Ų37.20%021%0.206CC..SBendtrans-147.1164.4177.560.1176.3-83.9-155.5-9.9109.6K59 V60 A63 P64 D66 E67 V71 D73 D91K59-R69 WeakPolarHBondContact CB-O 3.39Å; K59-R69 WeakPolarHBondContact CG-O 2.99Å; V60-R69 CarbonylContact O-C 3.55Å; V60-R69 WeakPolarHBondContact O-CA 3.41Å; A63-R69 WeakPolarHBondContact O-CD 3.44Å; P64-R69 VanDerWaalsContact C-NH1 3.32Å; P64-R69 PolarHBondContact O-NH1 3.34Å; D66-R69 VanDerWaalsContact O-CD 3.31Å; D66-R69 WeakPolarHBondContact O-CD 3.49Å; D66-R69 VanDerWaalsContact O-CG 3.31Å; D66-R69 WeakPolarHBondContact O-CG 3.33Å; E67-R69 PolarHBondContact O-N 3.34Å; R69-V71 PolarHBondContact NH2-O 3.5Å; R69-D73 HydrophobicContact CB-CB 4.34Å; R69-D73 PolarHBondContact NE-O 2.87Å; R69-D73 VanDerWaalsContact NH2-C 3.35Å; R69-D73 PolarHBondContact NH2-O 3.49Å; R69-D91 IonicContact CZ-OD2 2.69Å; R69-D91 VanDerWaalsContact CZ-OD2 3.26Å; R69-D91 IonicContact NH1-OD1 3.65Å; R69-D91 IonicContact NH1-OD2 3.4Å; R69-D91 PolarHBondContact NH1-OD2 3.07Å; R69-D91 IonicContact NH2-OD1 2.87Å; R69-D91 IonicContact NH2-OD2 3.55Å; R69-D91 PolarHBondContact NH2-OD2 3.27Å
70H98.8Very high98.3Very high14 Ų1436.1 Ų36.17%0.06521%0.205CC..  trans-70.2151.7162.2-48.1141.3000110.2H53 N55 K59 V60 H61 G72 D73 K126H53-H70 HydrophobicContact CB-CB 4.29Å; H53-H70 WeakPolarHBondContact CB-ND1 3.27Å; H53-H70 AromaticContact CG-ND1 3.85Å; H53-H70 AromaticContact ND1-ND1 3.6Å; N55-H70 HydrophobicContact CB-CB 4.12Å; N55-H70 PolarHBondContact ND2-CD2 2.82Å; N55-H70 PolarHBondContact ND2-NE2 3.07Å; K59-H70 PolarHBondContact O-CD2 3.09Å; K59-H70 PolarHBondContact O-NE2 3.44Å; K59-H70 VanDerWaalsContact O-NE2 3.1Å; V60-H70 PolarHBondContact O-N 2.8Å; H61-H70 PolarHBondContact N-NE2 3.43Å; H70-G72 PolarHBondContact O-N 3.3Å; H70-D73 HydrophobicContact CB-CB 4.46Å; H70-D73 WeakPolarHBondContact CB-OD2 3.28Å; H70-D73 IonicContact CG-OD1 3.69Å; H70-D73 IonicContact CG-OD2 3.38Å; H70-D73 PolarHBondContact N-OD2 2.92Å; H70-D73 IonicContact ND1-OD1 3.21Å; H70-D73 PolarHBondContact ND1-OD1 2.9Å; H70-D73 IonicContact ND1-OD2 3.35Å; H70-D73 PolarHBondContact ND1-OD2 2.99Å; H70-D73 WeakPolarHBondContact O-CB 3.1Å; H70-D73 PolarHBondContact O-N 3Å; H70-D73 VanDerWaalsContact O-N 3.11Å; H70-K126 PolarHBondContact CE1-O 3Å
71V98.4Very high98.3Very high2 Ų241.8 Ų41.81%0.01223%0.225CC..THydrogen-bonded Turntrans-56.3-39.8172.2171.60000110.2Y54 P56 F57 R69 D73 Q93 I94Y54-V71 HydrophobicContact CD1-CB 3.94Å; Y54-V71 HydrophobicContact CD1-CG1 3.71Å; Y54-V71 HydrophobicContact CE1-CB 4.13Å; Y54-V71 HydrophobicContact CE1-CG1 3.74Å; Y54-V71 PolarHBondContact O-N 2.8Å; P56-V71 HydrophobicContact CG-CB 4.26Å; P56-V71 HydrophobicContact CG-CG2 3.6Å; F57-V71 HydrophobicContact CD2-CG2 3.62Å; F57-V71 HydrophobicContact CE2-CG2 3.49Å; F57-V71 VanDerWaalsContact CE2-CG2 3.49Å; R69-V71 PolarHBondContact NH2-O 3.5Å; V71-D73 VanDerWaalsContact C-N 3.27Å; V71-D73 PolarHBondContact O-N 2.73Å; V71-Q93 HydrophobicContact CG1-CB 4.32Å; V71-Q93 WeakPolarHBondContact CG1-O 2.99Å; V71-I94 HydrophobicContact CG1-CD1 4.43Å; V71-I94 VanDerWaalsContact O-CD1 3.23Å; V71-I94 WeakPolarHBondContact O-CD1 3.37Å
72G98.6Very high98.2Very high0 Ų047.1 Ų47.10%025%0.253CS..THydrogen-bonded Turntrans-72.5-6.4-18000000116.6H36 V37 Y54 H70 M74H36-G72 CarbonylContact C-O 3.6Å; H36-G72 WeakPolarHBondContact CA-O 3.41Å; V37-G72 PolarHBondContact N-O 3.5Å; Y54-G72 PolarHBondContact O-N 2.92Å; H70-G72 PolarHBondContact O-N 3.3Å; G72-M74 PolarHBondContact O-N 3.34Å; G72-M74 VanDerWaalsContact O-N 3.12Å
73D98.8Very high98.1Very high0 Ų047.2 Ų47.20%025%0.254CS..EExtended strand (participates in β ladder)trans-80.888.1-171.5-68.4-18.3000113.1H53 H61 G62 R69 H70 V71 G75H53-D73 IonicContact CE1-OD1 3.89Å; H53-D73 IonicContact CG-OD1 3.68Å; H53-D73 IonicContact ND1-OD1 3.28Å; H53-D73 PolarHBondContact ND1-OD1 3.39Å; H61-D73 WeakPolarHBondContact CA-OD2 3.44Å; H61-D73 IonicContact CE1-OD1 2.76Å; H61-D73 IonicContact CE1-OD2 3.03Å; H61-D73 IonicContact CG-OD2 3.69Å; H61-D73 IonicContact ND1-OD1 2.95Å; H61-D73 PolarHBondContact ND1-OD1 3.4Å; H61-D73 IonicContact ND1-OD2 3.07Å; H61-D73 PolarHBondContact ND1-OD2 3.05Å; H61-D73 VanDerWaalsContact ND1-OD2 3.07Å; G62-D73 PolarHBondContact N-OD2 3.47Å; G62-D73 VanDerWaalsContact N-OD2 3.1Å; G62-D73 WeakPolarHBondContact O-CB 3.45Å; R69-D73 HydrophobicContact CB-CB 4.34Å; R69-D73 PolarHBondContact NE-O 2.87Å; R69-D73 VanDerWaalsContact NH2-C 3.35Å; R69-D73 PolarHBondContact NH2-O 3.49Å; H70-D73 HydrophobicContact CB-CB 4.46Å; H70-D73 WeakPolarHBondContact CB-OD2 3.28Å; H70-D73 IonicContact CG-OD1 3.69Å; H70-D73 IonicContact CG-OD2 3.38Å; H70-D73 PolarHBondContact N-OD2 2.92Å; H70-D73 IonicContact ND1-OD1 3.21Å; H70-D73 PolarHBondContact ND1-OD1 2.9Å; H70-D73 IonicContact ND1-OD2 3.35Å; H70-D73 PolarHBondContact ND1-OD2 2.99Å; H70-D73 WeakPolarHBondContact O-CB 3.1Å; H70-D73 PolarHBondContact O-N 3Å; H70-D73 VanDerWaalsContact O-N 3.11Å; V71-D73 VanDerWaalsContact C-N 3.27Å; V71-D73 PolarHBondContact O-N 2.73Å; D73-G75 VanDerWaalsContact C-N 3.32Å
74M98.4Very high98.1Very high5 Ų548.5 Ų48.53%0.02526%0.262CS..EExtended strand (participates in β ladder)trans-91.510.5178.3-59.1174.3-68.300113.7L21 F35 V37 P64 G72 I89 I94 I107L21-M74 HydrophobicContact CD1-SD 4.14Å; L21-M74 HydrophobicContact CD2-CE 4.49Å; L21-M74 HydrophobicContact CD2-SD 3.75Å; F35-M74 HydrophobicContact CD1-CB 4.29Å; F35-M74 HydrophobicContact CD1-CE 3.72Å; F35-M74 HydrophobicContact CD1-SD 4.48Å; F35-M74 HydrophobicContact CE1-CE 3.77Å; F35-M74 HydrophobicContact CE1-SD 4.46Å; F35-M74 HydrophobicContact CG-CE 4.45Å; F35-M74 CarbonylContact O-C 3.53Å; F35-M74 WeakPolarHBondContact O-CA 3.09Å; F35-M74 WeakPolarHBondContact O-CB 3.45Å; F35-M74 PolarHBondContact O-N 3.48Å; V37-M74 HydrophobicContact CG2-CE 3.79Å; V37-M74 HydrophobicContact CG2-SD 4.5Å; P64-M74 WeakPolarHBondContact CG-O 3.38Å; G72-M74 PolarHBondContact O-N 3.34Å; G72-M74 VanDerWaalsContact O-N 3.12Å; M74-I89 HydrophobicContact CB-CD1 4.33Å; M74-I94 HydrophobicContact CG-CD1 4.29Å; M74-I94 HydrophobicContact CG-CG1 4.17Å; M74-I94 HydrophobicContact SD-CD1 4.22Å; M74-I94 HydrophobicContact SD-CG1 4.06Å; M74-I107 HydrophobicContact CE-CD1 3.85Å; M74-I107 HydrophobicContact CE-CG1 3.94Å
75G98.6Very high98Very high1 Ų146.3 Ų46.31%0.0125%0.248CC..EExtended strand (participates in β ladder)trans72.2-127174.400000112.1G34 F35 D73G34-G75 CarbonylContact C-O 3.51Å; G34-G75 WeakPolarHBondContact CA-O 3.4Å; F35-G75 PolarHBondContact N-O 2.73Å; D73-G75 VanDerWaalsContact C-N 3.32Å
76N98.7Very high98Very high36 Ų3649.4 Ų49.419%0.19325%0.247CC..EExtended strand (participates in β ladder)trans-117.9138.7-174-70.6-81.3000112.8K32 H33 G34 E113 D114K32-N76 HydrophobicContact CB-CB 4.11Å; K32-N76 HydrophobicContact CD-CB 4.41Å; K32-N76 HydrophobicContact CG-CB 4.18Å; H33-N76 VanDerWaalsContact C-OD1 3.31Å; H33-N76 CarbonylContact O-C 3.58Å; H33-N76 VanDerWaalsContact O-CA 3.29Å; H33-N76 WeakPolarHBondContact O-CA 3.23Å; G34-N76 PolarHBondContact N-OD1 3.29Å; N76-E113 WeakPolarHBondContact OD1-CA 3.42Å; N76-D114 PolarHBondContact ND2-O 3.26Å; N76-D114 PolarHBondContact OD1-N 3.1Å
77V98.1Very high97.9Very high6 Ų647.4 Ų47.44%0.03624%0.237CC..EExtended strand (participates in β ladder)trans-90.4154.2156.6-63.20000109.6I25 L28 K32 H33 F35 A85 V87 V109I25-V77 HydrophobicContact CD1-CG1 4.33Å; I25-V77 HydrophobicContact CD1-CG2 4.16Å; L28-V77 HydrophobicContact CD1-CG2 4.41Å; K32-V77 WeakPolarHBondContact CA-O 3.4Å; H33-V77 HydrophobicContact CB-CG2 3.95Å; H33-V77 PolarHBondContact N-O 2.76Å; H33-V77 PolarHBondContact O-N 3.18Å; F35-V77 HydrophobicContact CB-CG1 3.87Å; F35-V77 HydrophobicContact CB-CG2 4.44Å; F35-V77 HydrophobicContact CD1-CG1 3.76Å; F35-V77 HydrophobicContact CD2-CG1 4.24Å; F35-V77 HydrophobicContact CE1-CG1 4.3Å; F35-V77 HydrophobicContact CG-CG1 3.71Å; V77-A85 HydrophobicContact CB-CB 4.11Å; V77-A85 HydrophobicContact CG2-CB 4.16Å; V77-V87 HydrophobicContact CG1-CG1 4.47Å; V77-V87 HydrophobicContact CG1-CG2 3.74Å; V77-V109 HydrophobicContact CG2-CG2 4.15Å
78V98.4Very high97.9Very high91 Ų9143.8 Ų43.855%0.55222%0.223SC*.EExtended strand (participates in β ladder)trans-118.6113.5-178.1-172.60000110G31 K32 A85G31-V78 CarbonylContact O-C 3.48Å; G31-V78 WeakPolarHBondContact O-CA 3.27Å; K32-V78 HydrophobicContact CG-CG2 4.1Å; V78-A85 VanDerWaalsContact O-CA 3.31Å; V78-A85 WeakPolarHBondContact O-CA 3.27Å; V78-A85 WeakPolarHBondContact O-CB 3.3Å
79A98.3Very high97.8Very high4 Ų441.3 Ų41.33%0.03321%0.21CC..EExtended strand (participates in β ladder)trans-85.5134.7174.900000111.2L28 A29 G31 V84 A85L28-A79 HydrophobicContact CB-CB 3.66Å; L28-A79 HydrophobicContact CD1-CB 4.01Å; L28-A79 HydrophobicContact CG-CB 4.49Å; A29-A79 VanDerWaalsContact O-CB 3.24Å; A29-A79 WeakPolarHBondContact O-CB 3.25Å; G31-A79 PolarHBondContact N-O 3.09Å; G31-A79 PolarHBondContact O-N 2.85Å; A79-V84 WeakPolarHBondContact CA-O 3.33Å; A79-A85 HydrophobicContact CB-CB 4.17Å
80D98.3Very high97.6Very high66 Ų6647.8 Ų47.835%0.35324%0.24SC..  trans-74.7-177.7174.978.7-2.9000112.3N82 G83 V84D80-N82 PolarHBondContact O-N 3.23Å; D80-N82 VanDerWaalsContact O-N 3.12Å; D80-N82 VanDerWaalsContact OD1-CA 3.28Å; D80-N82 WeakPolarHBondContact OD1-CA 3.46Å; D80-N82 VanDerWaalsContact OD1-CB 3.3Å; D80-N82 WeakPolarHBondContact OD1-CB 3.49Å; D80-N82 PolarHBondContact OD1-N 2.74Å; D80-N82 PolarHBondContact OD2-ND2 3.25Å; D80-G83 PolarHBondContact O-N 3.21Å; D80-G83 PolarHBondContact OD1-N 2.81Å; D80-G83 VanDerWaalsContact OD1-N 3.15Å; D80-V84 PolarHBondContact N-O 3.12Å; D80-V84 PolarHBondContact OD1-N 2.75Å
81K98Very high97.5Very high180 Ų18047.2 Ų47.278%0.78324%0.237SC*.THydrogen-bonded Turntrans-62.1-16.8177.667.2177.1-178177.20114.6G83K81-G83 VanDerWaalsContact C-N 3.33Å
82N97Very high97.4Very high115 Ų11550.5 Ų50.562%0.61526%0.259SS*.THydrogen-bonded Turntrans-93.52.6176.7-49.2-59000111.5D80 V84D80-N82 PolarHBondContact O-N 3.23Å; D80-N82 VanDerWaalsContact O-N 3.12Å; D80-N82 VanDerWaalsContact OD1-CA 3.28Å; D80-N82 WeakPolarHBondContact OD1-CA 3.46Å; D80-N82 VanDerWaalsContact OD1-CB 3.3Å; D80-N82 WeakPolarHBondContact OD1-CB 3.49Å; D80-N82 PolarHBondContact OD1-N 2.74Å; D80-N82 PolarHBondContact OD2-ND2 3.25Å; N82-V84 HydrophobicContact CB-CG2 4.28Å
83G97Very high97.3Very high4 Ų452.9 Ų52.94%0.04127%0.27CS..SBendtrans75.126.4-177.500000113.3T26 G27 L28 D80 K81T26-G83 CarbonylContact C-O 3.59Å; T26-G83 WeakPolarHBondContact CA-O 3.27Å; G27-G83 PolarHBondContact N-O 2.8Å; L28-G83 PolarHBondContact N-O 2.74Å; L28-G83 VanDerWaalsContact N-O 3.07Å; L28-G83 WeakPolarHBondContact O-CA 3.33Å; D80-G83 PolarHBondContact O-N 3.21Å; D80-G83 PolarHBondContact OD1-N 2.81Å; D80-G83 VanDerWaalsContact OD1-N 3.15Å; K81-G83 VanDerWaalsContact C-N 3.33Å
84V97.5Very high97.2Very high31 Ų3152.9 Ų52.919%0.18827%0.27CS..EExtended strand (participates in β ladder)trans-110.6119.3-179.1179.40000110.1E24 I25 T26 A79 D80 N82E24-V84 HydrophobicContact CG-CG1 3.49Å; E24-V84 VanDerWaalsContact CG-CG1 3.49Å; E24-V84 WeakPolarHBondContact OE1-CG1 3.35Å; I25-V84 CarbonylContact O-C 3.56Å; I25-V84 WeakPolarHBondContact O-CA 3.26Å; T26-V84 HydrophobicContact CG2-CG1 4.4Å; T26-V84 HydrophobicContact CG2-CG2 4.13Å; A79-V84 WeakPolarHBondContact CA-O 3.33Å; D80-V84 PolarHBondContact N-O 3.12Å; D80-V84 PolarHBondContact OD1-N 2.75Å; N82-V84 HydrophobicContact CB-CG2 4.28Å
85A97.6Very high97Very high0 Ų053.9 Ų53.90%027%0.274CS..EExtended strand (participates in β ladder)trans-104.3116.7170.700000110.3E24 I25 L28 V77 V78 A79E24-A85 WeakPolarHBondContact CA-O 3.39Å; I25-A85 HydrophobicContact CB-CB 4.37Å; I25-A85 PolarHBondContact N-O 2.74Å; I25-A85 PolarHBondContact O-N 2.9Å; L28-A85 HydrophobicContact CD1-CB 3.93Å; V77-A85 HydrophobicContact CB-CB 4.11Å; V77-A85 HydrophobicContact CG2-CB 4.16Å; V78-A85 VanDerWaalsContact O-CA 3.31Å; V78-A85 WeakPolarHBondContact O-CA 3.27Å; V78-A85 WeakPolarHBondContact O-CB 3.3Å; A79-A85 HydrophobicContact CB-CB 4.17Å
86K97Very high96.8Very high172 Ų17255.4 Ų55.475%0.74828%0.282SS*.EExtended strand (participates in β ladder)trans-81.9123.8168.9-67.5-174.5178.7-177.20108.7
87V96.5Very high96.6Very high8 Ų857.4 Ų57.45%0.04829%0.291CS..EExtended strand (participates in β ladder)trans-100.7127.8179.5-173.90000108.4I7 Y22 G23 I25 F35 V77 I89I7-V87 HydrophobicContact CD1-CB 3.69Å; I7-V87 HydrophobicContact CD1-CG1 3.98Å; I7-V87 HydrophobicContact CD1-CG2 3.66Å; Y22-V87 CarbonylContact C-O 3.59Å; Y22-V87 WeakPolarHBondContact CA-O 3.44Å; G23-V87 PolarHBondContact N-O 3.05Å; G23-V87 PolarHBondContact O-N 3.28Å; I25-V87 HydrophobicContact CD1-CG2 3.9Å; I25-V87 HydrophobicContact CG1-CG2 4.06Å; F35-V87 HydrophobicContact CE1-CG1 4.25Å; V77-V87 HydrophobicContact CG1-CG1 4.47Å; V77-V87 HydrophobicContact CG1-CG2 3.74Å; V87-I89 HydrophobicContact CG1-CD1 3.8Å; V87-I89 HydrophobicContact CG1-CG1 3.93Å
88D95.6Very high96.4Very high102 Ų10258.8 Ų58.855%0.54531%0.307SS..EExtended strand (participates in β ladder)trans-150.990.3168-165.8-4.5000107.3R20 L21R20-D88 IonicContact CZ-OD1 3.84Å; R20-D88 VanDerWaalsContact CZ-OD1 3.28Å; R20-D88 IonicContact CZ-OD2 2.73Å; R20-D88 IonicContact NE-OD1 3.26Å; R20-D88 PolarHBondContact NE-OD1 3.3Å; R20-D88 IonicContact NE-OD2 3.09Å; R20-D88 IonicContact NH2-OD1 3.58Å; R20-D88 PolarHBondContact NH2-OD1 3.11Å; R20-D88 IonicContact NH2-OD2 3.29Å; R20-D88 PolarHBondContact NH2-OD2 3.29Å; L21-D88 WeakPolarHBondContact O-CA 3.39Å
89I95.7Very high96.2Very high31 Ų3162.4 Ų62.416%0.15932%0.318CS..EExtended strand (participates in β ladder)trans-117.6136.1-173.6-63172.9000107.7R20 L21 F35 M74 V87 D91R20-I89 CarbonylContact C-O 3.59Å; R20-I89 VanDerWaalsContact CA-O 3.32Å; R20-I89 WeakPolarHBondContact CA-O 3.23Å; L21-I89 PolarHBondContact N-O 2.88Å; L21-I89 PolarHBondContact O-N 2.94Å; F35-I89 HydrophobicContact CD1-CD1 3.95Å; F35-I89 HydrophobicContact CE1-CD1 4.23Å; M74-I89 HydrophobicContact CB-CD1 4.33Å; V87-I89 HydrophobicContact CG1-CD1 3.8Å; V87-I89 HydrophobicContact CG1-CG1 3.93Å; I89-D91 HydrophobicContact CG2-CB 4.33Å
90Q95.3Very high96.1Very high135 Ų13564.9 Ų64.963%0.63133%0.328SS*.EExtended strand (participates in β ladder)trans-117.2119.7168-169.7160.142.400108.2T19T19-Q90 WeakPolarHBondContact O-CA 3.43Å
91D96.8Very high96Very high2 Ų262.8 Ų62.81%0.01132%0.319CS..EExtended strand (participates in β ladder)trans-128125.5-172.1-167.2-71.1000111.6S18 T19 R69 I89 Q93 I94S18-D91 CarbonylContact C-O 3.54Å; S18-D91 WeakPolarHBondContact CA-O 3.42Å; T19-D91 PolarHBondContact N-O 2.79Å; T19-D91 PolarHBondContact O-N 2.95Å; R69-D91 IonicContact CZ-OD2 2.69Å; R69-D91 VanDerWaalsContact CZ-OD2 3.26Å; R69-D91 IonicContact NH1-OD1 3.65Å; R69-D91 IonicContact NH1-OD2 3.4Å; R69-D91 PolarHBondContact NH1-OD2 3.07Å; R69-D91 IonicContact NH2-OD1 2.87Å; R69-D91 IonicContact NH2-OD2 3.55Å; R69-D91 PolarHBondContact NH2-OD2 3.27Å; I89-D91 HydrophobicContact CG2-CB 4.33Å; D91-Q93 WeakPolarHBondContact OD1-CA 3.49Å; D91-Q93 WeakPolarHBondContact OD1-CB 3.46Å; D91-Q93 PolarHBondContact OD1-N 2.88Å; D91-I94 HydrophobicContact CB-CB 4.16Å; D91-I94 HydrophobicContact CB-CG1 3.86Å; D91-I94 PolarHBondContact OD1-N 2.67Å
92P95.4Very high96Very high72 Ų7254.3 Ų54.347%0.46828%0.282SS..SBendtrans-78.5-17.7-177.831.7-35.6000113.9S18 K95S18-P92 WeakPolarHBondContact OG-CA 3.44Å; P92-K95 WeakPolarHBondContact O-CE 3.33Å; P92-K95 PolarHBondContact O-NZ 2.89Å
93Q96.8Very high96Very high49 Ų4951 Ų5123%0.22927%0.266CS..SBendtrans-94.9-30.9-178.5-60.4-158.825.700112.5V71 D91 K95V71-Q93 HydrophobicContact CG1-CB 4.32Å; V71-Q93 WeakPolarHBondContact CG1-O 2.99Å; D91-Q93 WeakPolarHBondContact OD1-CA 3.49Å; D91-Q93 WeakPolarHBondContact OD1-CB 3.46Å; D91-Q93 PolarHBondContact OD1-N 2.88Å; Q93-K95 PolarHBondContact O-N 3.02Å
94I96.2Very high96Very high0 Ų052.8 Ų52.80%028%0.284CS..  trans-66.4123.3173.3-60.2-63.9000109.4T19 L21 V37 V71 M74 D91 V102T19-I94 VanDerWaalsContact CB-O 3.28Å; T19-I94 WeakPolarHBondContact CB-O 3.44Å; T19-I94 HydrophobicContact CG2-CG2 4.22Å; T19-I94 PolarHBondContact OG1-O 3.12Å; L21-I94 HydrophobicContact CD1-CG2 4.27Å; V37-I94 HydrophobicContact CG2-CD1 3.81Å; V71-I94 HydrophobicContact CG1-CD1 4.43Å; V71-I94 VanDerWaalsContact O-CD1 3.23Å; V71-I94 WeakPolarHBondContact O-CD1 3.37Å; M74-I94 HydrophobicContact CG-CD1 4.29Å; M74-I94 HydrophobicContact CG-CG1 4.17Å; M74-I94 HydrophobicContact SD-CD1 4.22Å; M74-I94 HydrophobicContact SD-CG1 4.06Å; D91-I94 HydrophobicContact CB-CB 4.16Å; D91-I94 HydrophobicContact CB-CG1 3.86Å; D91-I94 PolarHBondContact OD1-N 2.67Å; I94-V102 HydrophobicContact CD1-CG1 4.04Å; I94-V102 HydrophobicContact CG2-CG1 4.19Å; I94-V102 HydrophobicContact CG2-CG2 3.77Å
95K95.1Very high96Very high26 Ų2653.5 Ų53.511%0.11328%0.284CS..BIsolated β-bridgetrans-124.7143.6175.8-55.3-60169.6174.80110.7E15 E17 P92 Q93 S101 V102E15-K95 WeakPolarHBondContact O-CE 3.39Å; E15-K95 PolarHBondContact O-NZ 3.33Å; E17-K95 PolarHBondContact O-NZ 2.99Å; P92-K95 WeakPolarHBondContact O-CE 3.33Å; P92-K95 PolarHBondContact O-NZ 2.89Å; Q93-K95 PolarHBondContact O-N 3.02Å; K95-S101 CarbonylContact O-C 3.52Å; K95-S101 VanDerWaalsContact O-CA 3.31Å; K95-S101 WeakPolarHBondContact O-CA 3.48Å; K95-V102 WeakPolarHBondContact O-CG2 3.22Å; K95-V102 PolarHBondContact O-N 3.2Å
96L94.1Very high96Very high33 Ų3353.7 Ų53.717%0.17329%0.285CS..SBendtrans-99.91.6175.7-48.1174.8000112.8P13 T19 S101 V102 V103P13-L96 HydrophobicContact CB-CB 3.86Å; P13-L96 HydrophobicContact CB-CD1 4.25Å; P13-L96 HydrophobicContact CB-CG 4.45Å; P13-L96 HydrophobicContact CG-CB 4.13Å; P13-L96 HydrophobicContact CG-CD1 4.12Å; T19-L96 HydrophobicContact CG2-CD1 4Å; T19-L96 HydrophobicContact CG2-CD2 4.25Å; T19-L96 HydrophobicContact CG2-CG 3.96Å; L96-S101 PolarHBondContact O-OG 2.8Å; L96-S101 VanDerWaalsContact O-OG 3.1Å; L96-V102 HydrophobicContact CD2-CG2 3.8Å; L96-V103 HydrophobicContact CB-CG2 4.22Å; L96-V103 WeakPolarHBondContact O-CG2 3.46Å
97M92.9Very high96Very high78 Ų7846.1 Ų46.138%0.38425%0.252SS..SBendtrans-147.5171.7178.156171.547.100110.2P13 E15 S101P13-M97 HydrophobicContact CB-CE 3.97Å; P13-M97 HydrophobicContact CB-CG 4.27Å; P13-M97 HydrophobicContact CB-SD 4.43Å; P13-M97 HydrophobicContact CG-CE 4.42Å; E15-M97 HydrophobicContact CG-CG 3.8Å; E15-M97 HydrophobicContact CG-SD 4.21Å; M97-S101 PolarHBondContact N-OG 2.73Å
98G94.7Very high96.1Very high36 Ų3645.8 Ų45.837%0.37125%0.25SS..SBendtrans79.8-176.4-176.400000113.4H100 S101G98-H100 VanDerWaalsContact C-N 3.25Å; G98-H100 PolarHBondContact O-N 3.27Å; G98-S101 WeakPolarHBondContact O-CB 3.39Å; G98-S101 PolarHBondContact O-N 3.44Å
99E95.5Very high96.2Very high167 Ų16741 Ų4178%0.7822%0.224SC*.THydrogen-bonded Turntrans-58.5-36.8-177.5-177.8177-171.500112.6S101E99-S101 VanDerWaalsContact C-N 3.32Å; E99-S101 PolarHBondContact O-N 3.29Å
100H96Very high96.3Very high55 Ų5539.8 Ų39.826%0.25522%0.218SC..THydrogen-bonded Turntrans-95.824.1-177.5-56.1116.5000113.8Y54 F57 G98Y54-H100 VanDerWaalsContact OH-CA 3.27Å; Y54-H100 WeakPolarHBondContact OH-CA 3.45Å; F57-H100 AromaticContact CE1-CE1 3.41Å; F57-H100 VanDerWaalsContact CE1-CE1 3.41Å; F57-H100 WeakPolarHBondContact CE1-CE1 3.42Å; F57-H100 AromaticContact CE1-NE2 3.38Å; F57-H100 WeakPolarHBondContact CE1-NE2 3.47Å; F57-H100 AromaticContact CZ-CD2 3.88Å; F57-H100 AromaticContact CZ-CE1 3.42Å; F57-H100 VanDerWaalsContact CZ-CE1 3.42Å; F57-H100 WeakPolarHBondContact CZ-CE1 3.45Å; F57-H100 AromaticContact CZ-CG 3.85Å; F57-H100 AromaticContact CZ-ND1 3.56Å; F57-H100 AromaticContact CZ-NE2 3.6Å; G98-H100 VanDerWaalsContact C-N 3.25Å; G98-H100 PolarHBondContact O-N 3.27Å
101S96.3Very high96.4Very high22 Ų2237.9 Ų37.915%0.15421%0.211CC..BIsolated β-bridgetrans-59.7141.3179.1-175.10000112.1K95 L96 M97 G98 E99 V103 R105K95-S101 CarbonylContact O-C 3.52Å; K95-S101 VanDerWaalsContact O-CA 3.31Å; K95-S101 WeakPolarHBondContact O-CA 3.48Å; L96-S101 PolarHBondContact O-OG 2.8Å; L96-S101 VanDerWaalsContact O-OG 3.1Å; M97-S101 PolarHBondContact N-OG 2.73Å; G98-S101 WeakPolarHBondContact O-CB 3.39Å; G98-S101 PolarHBondContact O-N 3.44Å; E99-S101 VanDerWaalsContact C-N 3.32Å; E99-S101 PolarHBondContact O-N 3.29Å; S101-V103 WeakPolarHBondContact OG-CB 3.28Å; S101-V103 WeakPolarHBondContact OG-CG2 3.19Å; S101-V103 PolarHBondContact OG-N 3.31Å; S101-V103 VanDerWaalsContact OG-N 3.12Å; S101-R105 PolarHBondContact O-NE 3.47Å
102V97.3Very high96.4Very high2 Ų239.7 Ų39.71%0.01223%0.227CC..  trans-89.9-4.3170.4-56.90000113V37 Y54 I94 K95 L96 G104 R105 I139V37-V102 HydrophobicContact CG1-CB 4.04Å; V37-V102 HydrophobicContact CG1-CG1 4.01Å; V37-V102 HydrophobicContact CG2-CB 4.49Å; V37-V102 HydrophobicContact CG2-CG1 4.31Å; Y54-V102 HydrophobicContact CD1-CG1 4.05Å; Y54-V102 HydrophobicContact CE1-CG1 4.24Å; I94-V102 HydrophobicContact CD1-CG1 4.04Å; I94-V102 HydrophobicContact CG2-CG1 4.19Å; I94-V102 HydrophobicContact CG2-CG2 3.77Å; K95-V102 WeakPolarHBondContact O-CG2 3.22Å; K95-V102 PolarHBondContact O-N 3.2Å; L96-V102 HydrophobicContact CD2-CG2 3.8Å; V102-G104 PolarHBondContact O-N 3.28Å; V102-R105 WeakPolarHBondContact O-CB 3.23Å; V102-R105 WeakPolarHBondContact O-CG 3.47Å; V102-R105 PolarHBondContact O-N 2.74Å; V102-I139 HydrophobicContact CB-CD1 3.93Å; V102-I139 HydrophobicContact CG2-CD1 3.87Å; V102-I139 HydrophobicContact CG2-CG2 4.38Å; V102-I139 WeakPolarHBondContact O-CB 3.15Å; V102-I139 WeakPolarHBondContact O-CD1 3.47Å
103V95.8Very high96.5Very high46 Ų4640.9 Ų40.928%0.27923%0.226SC..THydrogen-bonded Turntrans-61.5132.7174.5175.60000109.5L96 S101 R105 L141L96-V103 HydrophobicContact CB-CG2 4.22Å; L96-V103 WeakPolarHBondContact O-CG2 3.46Å; S101-V103 WeakPolarHBondContact OG-CB 3.28Å; S101-V103 WeakPolarHBondContact OG-CG2 3.19Å; S101-V103 PolarHBondContact OG-N 3.31Å; S101-V103 VanDerWaalsContact OG-N 3.12Å; V103-R105 VanDerWaalsContact C-N 3.27Å; V103-R105 PolarHBondContact O-N 2.92Å; V103-L141 HydrophobicContact CG1-CD2 3.93Å; V103-L141 HydrophobicContact CG1-CG 3.86Å; V103-L141 HydrophobicContact CG2-CD2 3.88Å
104G97.3Very high96.6Very high41 Ų4138.6 Ų38.642%0.42322%0.215SC..THydrogen-bonded Turntrans79.43.8-174.500000114.4G41 V102 I139G41-G104 WeakPolarHBondContact CA-O 3.37Å; G41-G104 PolarHBondContact N-O 3.31Å; G41-G104 VanDerWaalsContact N-O 3.11Å; V102-G104 PolarHBondContact O-N 3.28Å; G104-I139 PolarHBondContact N-O 3.26Å
105R98.2Very high96.8Very high47 Ų4740.4 Ų40.418%0.17723%0.225CC..SBendtrans-94.8-175.9170.1-55.5-166.7-173-83.7-0.8110.6V37 H38 E39 Y54 S101 V102 V103 I138 I139V37-R105 HydrophobicContact CG1-CB 3.76Å; H38-R105 WeakPolarHBondContact O-CB 3.29Å; E39-R105 WeakPolarHBondContact O-CG 3.41Å; E39-R105 PolarHBondContact O-NH1 3.15Å; Y54-R105 VanDerWaalsContact CE2-NE 3.34Å; Y54-R105 VanDerWaalsContact CZ-CZ 3.47Å; Y54-R105 VanDerWaalsContact CZ-NH2 3.34Å; Y54-R105 PolarHBondContact OH-NH2 2.03Å; S101-R105 PolarHBondContact O-NE 3.47Å; V102-R105 WeakPolarHBondContact O-CB 3.23Å; V102-R105 WeakPolarHBondContact O-CG 3.47Å; V102-R105 PolarHBondContact O-N 2.74Å; V103-R105 VanDerWaalsContact C-N 3.27Å; V103-R105 PolarHBondContact O-N 2.92Å; R105-I138 CarbonylContact O-C 3.57Å; R105-I138 WeakPolarHBondContact O-CA 3.4Å; R105-I139 PolarHBondContact O-N 3.33Å
106T97.6Very high96.9Very high3 Ų341.1 Ų41.12%0.01823%0.23CC..EExtended strand (participates in β ladder)trans-118.1129-177.4-63.10000111.3V37 H38 W40 A50 V108 C136 G137V37-T106 CarbonylContact C-O 3.52Å; V37-T106 WeakPolarHBondContact CA-O 2.97Å; H38-T106 PolarHBondContact N-O 3.06Å; H38-T106 PolarHBondContact O-N 3.1Å; W40-T106 WeakPolarHBondContact O-CB 3.49Å; W40-T106 PolarHBondContact O-OG1 3Å; A50-T106 HydrophobicContact CB-CG2 3.82Å; T106-V108 HydrophobicContact CG2-CG2 3.87Å; T106-C136 HydrophobicContact CG2-CB 3.67Å; T106-G137 CarbonylContact C-O 3.54Å; T106-G137 WeakPolarHBondContact CA-O 3.38Å
107I97.1Very high97.1Very high14 Ų1440.4 Ų40.47%0.07223%0.231CC..EExtended strand (participates in β ladder)trans-83.8138.5166.2-154.9162.2000109.3L21 F35 H36 M74 C136 G137 I139L21-I107 HydrophobicContact CD2-CD1 4.14Å; F35-I107 HydrophobicContact CE1-CD1 3.65Å; F35-I107 HydrophobicContact CE1-CG1 4.17Å; F35-I107 HydrophobicContact CE2-CD1 3.94Å; F35-I107 HydrophobicContact CE2-CG1 3.76Å; F35-I107 HydrophobicContact CZ-CD1 3.21Å; F35-I107 HydrophobicContact CZ-CG1 3.57Å; H36-I107 CarbonylContact O-C 3.59Å; H36-I107 WeakPolarHBondContact O-CA 3.48Å; M74-I107 HydrophobicContact CE-CD1 3.85Å; M74-I107 HydrophobicContact CE-CG1 3.94Å; I107-C136 CarbonylContact O-C 3.43Å; I107-C136 WeakPolarHBondContact O-CA 3.17Å; I107-C136 WeakPolarHBondContact O-CB 3.47Å; I107-G137 PolarHBondContact N-O 2.94Å; I107-G137 PolarHBondContact O-N 3.15Å; I107-I139 HydrophobicContact CB-CD1 4.4Å; I107-I139 HydrophobicContact CB-CG1 4.31Å
108V97.5Very high97.4Very high0 Ų043.5 Ų43.50%024%0.242CC..EExtended strand (participates in β ladder)trans-132.7134-176.6-178.10000109.7F35 H36 H38 T106 R133 G135 C136F35-V108 WeakPolarHBondContact CA-O 3.29Å; F35-V108 WeakPolarHBondContact CD2-O 3.45Å; H36-V108 PolarHBondContact N-O 3.13Å; H36-V108 PolarHBondContact O-N 2.81Å; H38-V108 HydrophobicContact CB-CG2 4.05Å; H38-V108 VanDerWaalsContact CD2-CB 3.46Å; H38-V108 WeakPolarHBondContact CD2-CB 3.45Å; H38-V108 WeakPolarHBondContact CD2-CG2 3.43Å; T106-V108 HydrophobicContact CG2-CG2 3.87Å; V108-R133 HydrophobicContact CG1-CB 3.74Å; V108-R133 HydrophobicContact CG1-CG 3.71Å; V108-G135 WeakPolarHBondContact CA-O 3.41Å; V108-C136 HydrophobicContact CG2-CB 3.94Å
109V97.9Very high97.6Very high1 Ų143.6 Ų43.61%0.00624%0.243CC..EExtended strand (participates in β ladder)trans-106.1135.5165.258.40000109.3A3 I25 L28 H33 G34 F35 V77 V134 G135A3-V109 HydrophobicContact CB-CG1 4.09Å; I25-V109 HydrophobicContact CD1-CB 4.3Å; I25-V109 HydrophobicContact CD1-CG2 4.36Å; I25-V109 HydrophobicContact CG2-CG1 4.24Å; L28-V109 HydrophobicContact CD1-CG2 4.2Å; L28-V109 HydrophobicContact CD2-CG2 3.97Å; H33-V109 HydrophobicContact CB-CG2 3.91Å; G34-V109 CarbonylContact O-C 3.43Å; G34-V109 WeakPolarHBondContact O-CA 3.43Å; F35-V109 HydrophobicContact CD2-CB 3.97Å; F35-V109 HydrophobicContact CD2-CG2 4.5Å; F35-V109 HydrophobicContact CE2-CB 4.37Å; V77-V109 HydrophobicContact CG2-CG2 4.15Å; V109-V134 HydrophobicContact CB-CG2 4.49Å; V109-V134 HydrophobicContact CG1-CG2 3.85Å; V109-V134 HydrophobicContact CG2-CG2 4.26Å; V109-V134 WeakPolarHBondContact O-CG2 3.22Å; V109-V134 PolarHBondContact O-N 3.27Å; V109-G135 PolarHBondContact N-O 3.15Å; V109-G135 PolarHBondContact O-N 2.67Å
110H97.8Very high97.7Very high6 Ų639.5 Ų39.53%0.02825%0.245CC..EExtended strand (participates in β ladder)trans-101.7167-173.1-73-103.6000112.7H33 G34 H36 H38 A130 G131 A132H33-H110 WeakPolarHBondContact CB-O 3.4Å; H33-H110 PolarHBondContact ND1-O 3.01Å; G34-H110 WeakPolarHBondContact O-CB 3.33Å; G34-H110 PolarHBondContact O-CD2 3.08Å; G34-H110 PolarHBondContact O-N 3.06Å; H36-H110 AromaticContact CE1-CD2 3.77Å; H36-H110 AromaticContact CE1-NE2 3.84Å; H36-H110 AromaticContact ND1-CD2 3.26Å; H36-H110 PolarHBondContact ND1-CD2 3.11Å; H36-H110 VanDerWaalsContact ND1-CD2 3.26Å; H36-H110 AromaticContact ND1-CE1 3.96Å; H36-H110 AromaticContact ND1-NE2 3.05Å; H36-H110 PolarHBondContact ND1-NE2 3.5Å; H38-H110 AromaticContact NE2-CE1 3.82Å; H38-H110 AromaticContact NE2-NE2 3.28Å; H38-H110 PolarHBondContact NE2-NE2 3.01Å; H110-A130 HydrophobicContact CB-CB 3.63Å; H110-A130 WeakPolarHBondContact CB-O 3.33Å; H110-G131 PolarHBondContact ND1-O 3.45Å; H110-A132 CarbonylContact C-O 3.53Å; H110-A132 VanDerWaalsContact CA-O 3.29Å; H110-A132 WeakPolarHBondContact CA-O 3.33Å
111I97.2Very high97.8Very high95 Ų9540.3 Ų40.349%0.48725%0.252SS..SBendtrans-77.9-28.7-176.6-162168.2000113H33 A132 V134H33-I111 PolarHBondContact CE1-O 2.84Å; H33-I111 PolarHBondContact ND1-O 3.39Å; I111-A132 HydrophobicContact CB-CB 4.27Å; I111-A132 HydrophobicContact CG2-CB 3.95Å; I111-A132 VanDerWaalsContact CG2-N 3.29Å; I111-A132 PolarHBondContact N-O 3.12Å; I111-V134 HydrophobicContact CB-CG1 3.62Å; I111-V134 HydrophobicContact CD1-CG1 4.36Å; I111-V134 HydrophobicContact CG1-CG1 3.86Å
112A97.6Very high97.8Very high40 Ų4046.1 Ų46.133%0.33128%0.276SS..SBendtrans-124.4169.1-175.100000111.7H33 G34 A130H33-A112 WeakPolarHBondContact CA-O 3.44Å; G34-A112 PolarHBondContact N-O 3.47Å; A112-A130 WeakPolarHBondContact CB-O 3.2Å; A112-A130 PolarHBondContact N-O 3.22Å
113E98.7Very high97.9Very high98 Ų9850.1 Ų50.146%0.45830%0.295SS..  trans-59132.9170.5176.9167.5-169.700110.1K32 N76K32-E113 HydrophobicContact CB-CB 3.88Å; K32-E113 HydrophobicContact CB-CG 3.88Å; K32-E113 HydrophobicContact CD-CG 3.83Å; K32-E113 WeakPolarHBondContact CD-OE1 3.39Å; K32-E113 WeakPolarHBondContact CE-OE1 3.18Å; K32-E113 IonicContact NZ-OE1 3.73Å; K32-E113 PolarHBondContact NZ-OE1 3.03Å; K32-E113 PolarHBondContact O-N 2.74Å; N76-E113 WeakPolarHBondContact OD1-CA 3.42Å
114D98.9Very high98Very high0 Ų047.9 Ų47.90%028%0.281CS..  trans-74.3121.3162.1171.55.6000108.9H36 H61 N76 L116 G128 A130H36-D114 IonicContact NE2-OD2 3.72Å; H36-D114 PolarHBondContact NE2-OD2 3.13Å; H36-D114 VanDerWaalsContact NE2-OD2 3.09Å; H61-D114 IonicContact CE1-OD1 2.81Å; H61-D114 IonicContact CE1-OD2 2.74Å; H61-D114 PolarHBondContact CE1-OD2 3.01Å; H61-D114 VanDerWaalsContact CE1-OD2 3.29Å; H61-D114 IonicContact NE2-OD1 3.57Å; H61-D114 PolarHBondContact NE2-OD1 2.8Å; H61-D114 IonicContact NE2-OD2 2.74Å; H61-D114 PolarHBondContact NE2-OD2 2.89Å; N76-D114 PolarHBondContact ND2-O 3.26Å; N76-D114 PolarHBondContact OD1-N 3.1Å; D114-L116 HydrophobicContact CB-CD2 4.44Å; D114-L116 PolarHBondContact O-N 2.65Å; D114-L116 WeakPolarHBondContact OD1-CA 3.2Å; D114-L116 PolarHBondContact OD1-N 2.81Å; D114-G128 CarbonylContact C-O 3.54Å; D114-G128 WeakPolarHBondContact CA-O 3.41Å; D114-G128 VanDerWaalsContact OD1-CA 3.23Å; D114-G128 WeakPolarHBondContact OD1-CA 3.47Å; D114-A130 HydrophobicContact CB-CB 4.22Å
115D98.7Very high98Very high38 Ų3850 Ų5020%0.20328%0.282CS..  trans-77.80.6178.573.725.5000114.6G117 K118 G119 S124 G128 N129D115-G117 VanDerWaalsContact C-N 3.28Å; D115-G117 PolarHBondContact O-N 3.17Å; D115-G117 PolarHBondContact OD1-N 2.58Å; D115-K118 WeakPolarHBondContact O-CB 3.16Å; D115-K118 PolarHBondContact O-N 3.44Å; D115-K118 VanDerWaalsContact O-N 3.08Å; D115-K118 PolarHBondContact OD1-N 3.5Å; D115-G119 VanDerWaalsContact OD2-CA 3.26Å; D115-G119 WeakPolarHBondContact OD2-CA 3.36Å; D115-G119 PolarHBondContact OD2-N 3Å; D115-S124 WeakPolarHBondContact OD1-CB 3.3Å; D115-S124 PolarHBondContact OD1-OG 3.21Å; D115-S124 WeakPolarHBondContact OD2-CB 3.42Å; D115-S124 PolarHBondContact OD2-OG 3.16Å; D115-S124 VanDerWaalsContact OD2-OG 3.07Å; D115-G128 VanDerWaalsContact CG-O 3.24Å; D115-G128 PolarHBondContact N-O 3.14Å; D115-G128 WeakPolarHBondContact OD1-CA 3.2Å; D115-N129 PolarHBondContact OD2-ND2 3.34Å
116L98.7Very high98Very high42 Ų4252.8 Ų52.822%0.2230%0.296CS..THydrogen-bonded Turntrans62.330.4173.7-46.6175.6000113.6A63 D114 K118A63-L116 HydrophobicContact CB-CB 3.88Å; A63-L116 HydrophobicContact CB-CD1 4Å; A63-L116 HydrophobicContact CB-CD2 4.34Å; A63-L116 HydrophobicContact CB-CG 4.31Å; D114-L116 HydrophobicContact CB-CD2 4.44Å; D114-L116 PolarHBondContact O-N 2.65Å; D114-L116 WeakPolarHBondContact OD1-CA 3.2Å; D114-L116 PolarHBondContact OD1-N 2.81Å; L116-K118 VanDerWaalsContact C-N 3.3Å; L116-K118 PolarHBondContact O-N 3.4Å
117G98.5Very high98.1Very high18 Ų1854.3 Ų54.319%0.18631%0.305CS..THydrogen-bonded Turntrans78.213-176.600000113.7H61 D115 S124H61-G117 PolarHBondContact CD2-N 3.36Å; D115-G117 VanDerWaalsContact C-N 3.28Å; D115-G117 PolarHBondContact O-N 3.17Å; D115-G117 PolarHBondContact OD1-N 2.58Å; G117-S124 WeakPolarHBondContact CA-OG 3.47Å
118K98.4Very high98.1Very high143 Ų14353.7 Ų53.762%0.62230%0.302SS*.  trans-112.110.1-172.2-59171.4-172.5172.30113.5D115 L116 G120 S124D115-K118 WeakPolarHBondContact O-CB 3.16Å; D115-K118 PolarHBondContact O-N 3.44Å; D115-K118 VanDerWaalsContact O-N 3.08Å; D115-K118 PolarHBondContact OD1-N 3.5Å; L116-K118 VanDerWaalsContact C-N 3.3Å; L116-K118 PolarHBondContact O-N 3.4Å; K118-G120 VanDerWaalsContact C-N 3.31Å; K118-G120 PolarHBondContact O-N 3.2Å; K118-S124 PolarHBondContact N-OG 2.95Å; K118-S124 VanDerWaalsContact N-OG 3.16Å
119G97.9Very high98.2Very high38 Ų3856.3 Ų56.339%0.39232%0.316SS..SBendtrans-78.9-7.1178.900000115.2D115 N121 S124D115-G119 VanDerWaalsContact OD2-CA 3.26Å; D115-G119 WeakPolarHBondContact OD2-CA 3.36Å; D115-G119 PolarHBondContact OD2-N 3Å; G119-N121 PolarHBondContact O-N 3.38Å; G119-S124 PolarHBondContact N-OG 3.47Å
120G97.8Very high98.2Very high80 Ų8056.2 Ų56.283%0.82532%0.316SS*.SBendtrans74.220.6172.600000115.3K118K118-G120 VanDerWaalsContact C-N 3.31Å; K118-G120 PolarHBondContact O-N 3.2Å
121N98.1Very high98.2Very high73 Ų7358.2 Ų58.239%0.3934%0.338SS..SBendtrans-134.7169.8175.664.949.2000111.4G119 E123 S124 N129G119-N121 PolarHBondContact O-N 3.38Å; N121-E123 VanDerWaalsContact C-N 3.3Å; N121-E123 PolarHBondContact O-N 3.33Å; N121-E123 PolarHBondContact OD1-N 3.36Å; N121-E123 VanDerWaalsContact OD1-N 3.13Å; N121-S124 VanDerWaalsContact O-CB 3.3Å; N121-S124 WeakPolarHBondContact O-CB 3.03Å; N121-S124 PolarHBondContact O-N 3.16Å; N121-S124 WeakPolarHBondContact OD1-CB 3.21Å; N121-S124 PolarHBondContact OD1-N 3.1Å; N121-N129 PolarHBondContact ND2-ND2 2.83Å; N121-N129 VanDerWaalsContact ND2-ND2 3.17Å; N121-N129 PolarHBondContact OD1-ND2 2.61Å
122E97.8Very high98.1Very high144 Ų14456.5 Ų56.567%0.67334%0.337SS*.THydrogen-bonded Turntrans-63.2-34.4-177.6-70.9-169.3-171.800113.9S124 L125 K126E122-S124 VanDerWaalsContact C-N 3.33Å; E122-L125 PolarHBondContact O-N 3.21Å; E122-K126 WeakPolarHBondContact O-CG 3.5Å; E122-K126 PolarHBondContact O-N 3.45Å; E122-K126 IonicContact OE2-NZ 3.24Å; E122-K126 PolarHBondContact OE2-NZ 3.4Å
123E98Very high98.1Very high85 Ų8558.2 Ų58.240%0.39734%0.336SS..THydrogen-bonded Turntrans-71.9-32.3-177.7-173.462.2-160.900111.2N121 L125 K126 T127 G128 N129N121-E123 VanDerWaalsContact C-N 3.3Å; N121-E123 PolarHBondContact O-N 3.33Å; N121-E123 PolarHBondContact OD1-N 3.36Å; N121-E123 VanDerWaalsContact OD1-N 3.13Å; E123-L125 VanDerWaalsContact C-N 3.29Å; E123-L125 PolarHBondContact O-N 3.09Å; E123-K126 PolarHBondContact O-N 3.46Å; E123-T127 PolarHBondContact O-N 3.35Å; E123-T127 PolarHBondContact O-OG1 3.07Å; E123-T127 WeakPolarHBondContact OE1-CB 3.34Å; E123-T127 WeakPolarHBondContact OE1-CG2 3.31Å; E123-T127 PolarHBondContact OE1-OG1 3.29Å; E123-G128 PolarHBondContact O-N 3.25Å; E123-N129 VanDerWaalsContact CB-OD1 3.3Å; E123-N129 WeakPolarHBondContact CB-OD1 3.16Å; E123-N129 VanDerWaalsContact CG-OD1 3.27Å; E123-N129 WeakPolarHBondContact CG-OD1 3.46Å
124S98.5Very high98Very high0 Ų055.3 Ų55.30%032%0.324CS..Hα-helixtrans-54.6-46.2170.6-178.80000110.9H61 D115 G117 K118 G119 N121 E122 K126 G128 N129H61-S124 PolarHBondContact CD2-O 2.84Å; D115-S124 WeakPolarHBondContact OD1-CB 3.3Å; D115-S124 PolarHBondContact OD1-OG 3.21Å; D115-S124 WeakPolarHBondContact OD2-CB 3.42Å; D115-S124 PolarHBondContact OD2-OG 3.16Å; D115-S124 VanDerWaalsContact OD2-OG 3.07Å; G117-S124 WeakPolarHBondContact CA-OG 3.47Å; K118-S124 PolarHBondContact N-OG 2.95Å; K118-S124 VanDerWaalsContact N-OG 3.16Å; G119-S124 PolarHBondContact N-OG 3.47Å; N121-S124 VanDerWaalsContact O-CB 3.3Å; N121-S124 WeakPolarHBondContact O-CB 3.03Å; N121-S124 PolarHBondContact O-N 3.16Å; N121-S124 WeakPolarHBondContact OD1-CB 3.21Å; N121-S124 PolarHBondContact OD1-N 3.1Å; E122-S124 VanDerWaalsContact C-N 3.33Å; S124-K126 PolarHBondContact O-N 3.08Å; S124-G128 WeakPolarHBondContact O-CA 3.3Å; S124-G128 PolarHBondContact O-N 3.07Å; S124-G128 VanDerWaalsContact O-N 3.07Å; S124-N129 WeakPolarHBondContact CA-ND2 3.31Å; S124-N129 WeakPolarHBondContact CB-ND2 3.31Å; S124-N129 PolarHBondContact N-ND2 2.8Å
125L98.1Very high97.8Very high85 Ų8555.6 Ų55.645%0.44533%0.328SS..Hα-helixtrans-73.3-5.4178.9-59.8178000114.2H61 E122 E123H61-L125 VanDerWaalsContact CB-O 3.32Å; H61-L125 WeakPolarHBondContact CB-O 3.45Å; H61-L125 PolarHBondContact N-O 3.35Å; E122-L125 PolarHBondContact O-N 3.21Å; E123-L125 VanDerWaalsContact C-N 3.29Å; E123-L125 PolarHBondContact O-N 3.09Å
126K98.1Very high97.6Very high105 Ų10555.4 Ų55.446%0.45733%0.329SS..Hα-helixtrans-109.6-43.7-179.7-68.3171.6-169.4162.10112.8H70 E122 E123 S124H70-K126 PolarHBondContact CE1-O 3Å; E122-K126 WeakPolarHBondContact O-CG 3.5Å; E122-K126 PolarHBondContact O-N 3.45Å; E122-K126 IonicContact OE2-NZ 3.24Å; E122-K126 PolarHBondContact OE2-NZ 3.4Å; E123-K126 PolarHBondContact O-N 3.46Å; S124-K126 PolarHBondContact O-N 3.08Å
127T98.1Very high97.5Very high36 Ų3654.8 Ų54.822%0.22133%0.333CS..Hα-helixtrans-140.41.1-168.968.60000113.6E123 N129 A130E123-T127 PolarHBondContact O-N 3.35Å; E123-T127 PolarHBondContact O-OG1 3.07Å; E123-T127 WeakPolarHBondContact OE1-CB 3.34Å; E123-T127 WeakPolarHBondContact OE1-CG2 3.31Å; E123-T127 PolarHBondContact OE1-OG1 3.29Å; T127-N129 PolarHBondContact O-N 3.32Å; T127-N129 PolarHBondContact OG1-N 2.94Å; T127-A130 PolarHBondContact O-N 3.05Å
128G98.7Very high97.3Very high0 Ų058.3 Ų58.30%035%0.346CS..THydrogen-bonded Turntrans69.115.5-176.900000114.1H61 D114 D115 E123 S124 A130H61-G128 VanDerWaalsContact CD2-CA 3.46Å; H61-G128 WeakPolarHBondContact CD2-CA 3.19Å; H61-G128 PolarHBondContact CD2-N 2.83Å; H61-G128 VanDerWaalsContact CD2-N 3.3Å; H61-G128 VanDerWaalsContact NE2-CA 3.33Å; H61-G128 WeakPolarHBondContact NE2-CA 3.08Å; H61-G128 PolarHBondContact NE2-N 3.26Å; D114-G128 CarbonylContact C-O 3.54Å; D114-G128 WeakPolarHBondContact CA-O 3.41Å; D114-G128 VanDerWaalsContact OD1-CA 3.23Å; D114-G128 WeakPolarHBondContact OD1-CA 3.47Å; D115-G128 VanDerWaalsContact CG-O 3.24Å; D115-G128 PolarHBondContact N-O 3.14Å; D115-G128 WeakPolarHBondContact OD1-CA 3.2Å; E123-G128 PolarHBondContact O-N 3.25Å; S124-G128 WeakPolarHBondContact O-CA 3.3Å; S124-G128 PolarHBondContact O-N 3.07Å; S124-G128 VanDerWaalsContact O-N 3.07Å; G128-A130 PolarHBondContact O-N 2.88Å; G128-A130 VanDerWaalsContact O-N 3.09Å
129N98.3Very high97.2Very high55 Ų5553 Ų5329%0.29432%0.324SS..THydrogen-bonded Turntrans56.721.6-174.7-70.4-57.3000114.9D115 N121 E123 S124 T127 G131D115-N129 PolarHBondContact OD2-ND2 3.34Å; N121-N129 PolarHBondContact ND2-ND2 2.83Å; N121-N129 VanDerWaalsContact ND2-ND2 3.17Å; N121-N129 PolarHBondContact OD1-ND2 2.61Å; E123-N129 VanDerWaalsContact CB-OD1 3.3Å; E123-N129 WeakPolarHBondContact CB-OD1 3.16Å; E123-N129 VanDerWaalsContact CG-OD1 3.27Å; E123-N129 WeakPolarHBondContact CG-OD1 3.46Å; S124-N129 WeakPolarHBondContact CA-ND2 3.31Å; S124-N129 WeakPolarHBondContact CB-ND2 3.31Å; S124-N129 PolarHBondContact N-ND2 2.8Å; T127-N129 PolarHBondContact O-N 3.32Å; T127-N129 PolarHBondContact OG1-N 2.94Å; N129-G131 PolarHBondContact O-N 3.32Å; N129-G131 VanDerWaalsContact O-N 3.07Å
130A98.3Very high97Very high0 Ų053.9 Ų53.90%033%0.334CS..  trans-68.9-11.2-174.600000114.2H110 A112 D114 T127 G128H110-A130 HydrophobicContact CB-CB 3.63Å; H110-A130 WeakPolarHBondContact CB-O 3.33Å; A112-A130 WeakPolarHBondContact CB-O 3.2Å; A112-A130 PolarHBondContact N-O 3.22Å; D114-A130 HydrophobicContact CB-CB 4.22Å; T127-A130 PolarHBondContact O-N 3.05Å; G128-A130 PolarHBondContact O-N 2.88Å; G128-A130 VanDerWaalsContact O-N 3.09Å
131G97.1Very high96.6Very high48 Ų4857.3 Ų57.350%0.49533%0.332SS..  trans73-149.3172.800000114.3H110 N129H110-G131 PolarHBondContact ND1-O 3.45Å; N129-G131 PolarHBondContact O-N 3.32Å; N129-G131 VanDerWaalsContact O-N 3.07Å
132A96.7Very high96.1Very high58 Ų5858.2 Ų58.248%0.47935%0.35SS..SBendtrans-61.6153.6-172.200000113.8H110 I111H110-A132 CarbonylContact C-O 3.53Å; H110-A132 VanDerWaalsContact CA-O 3.29Å; H110-A132 WeakPolarHBondContact CA-O 3.33Å; I111-A132 HydrophobicContact CB-CB 4.27Å; I111-A132 HydrophobicContact CG2-CB 3.95Å; I111-A132 VanDerWaalsContact CG2-N 3.29Å; I111-A132 PolarHBondContact N-O 3.12Å
133R96.6Very high95.4Very high77 Ų7756.3 Ų56.329%0.29134%0.344SS..EExtended strand (participates in β ladder)trans-90.1113.8-179.5-52.6179-167.3-165.7-4.8109.8C47 I48 G51 V108C47-R133 HydrophobicContact CB-CB 3.67Å; C47-R133 HydrophobicContact CB-CG 4.31Å; C47-R133 VanDerWaalsContact O-CD 3.29Å; C47-R133 WeakPolarHBondContact O-CD 3.43Å; C47-R133 PolarHBondContact O-NH1 3.31Å; I48-R133 PolarHBondContact O-NH1 3.24Å; G51-R133 VanDerWaalsContact O-CZ 3.3Å; G51-R133 PolarHBondContact O-NH1 2.94Å; G51-R133 PolarHBondContact O-NH2 3.1Å; V108-R133 HydrophobicContact CG1-CB 3.74Å; V108-R133 HydrophobicContact CG1-CG 3.71Å
134V95.8Very high94.2Very high36 Ų3657 Ų5722%0.21836%0.356CS..EExtended strand (participates in β ladder)trans-96.8-17.8-174.3-58.90000113.8A3 L28 V109 I111A3-V134 HydrophobicContact CB-CG2 4.29Å; A3-V134 PolarHBondContact N-O 3Å; L28-V134 HydrophobicContact CD2-CG2 3.66Å; V109-V134 HydrophobicContact CB-CG2 4.49Å; V109-V134 HydrophobicContact CG1-CG2 3.85Å; V109-V134 HydrophobicContact CG2-CG2 4.26Å; V109-V134 WeakPolarHBondContact O-CG2 3.22Å; V109-V134 PolarHBondContact O-N 3.27Å; I111-V134 HydrophobicContact CB-CG1 3.62Å; I111-V134 HydrophobicContact CD1-CG1 4.36Å; I111-V134 HydrophobicContact CG1-CG1 3.86Å
135G94.8Very high93.1Very high7 Ų762.2 Ų62.27%0.07239%0.392CS..EExtended strand (participates in β ladder)trans-159.2147.8173.100000110.4V108 V109V108-G135 WeakPolarHBondContact CA-O 3.41Å; V109-G135 PolarHBondContact N-O 3.15Å; V109-G135 PolarHBondContact O-N 2.67Å
136C96Very high91.4Very high33 Ų3363.9 Ų63.922%0.22342%0.418CS..EExtended strand (participates in β ladder)trans-153.1156.8174.859.90000111.4C47 T106 I107 V108C47-C136 WeakPolarHBondContact CA-SG 3.27Å; C47-C136 HydrophobicContact CB-CB 3.69Å; C47-C136 WeakPolarHBondContact CB-SG 3.42Å; C47-C136 WeakPolarHBondContact SG-CB 3.37Å; C47-C136 CovalentContact SG-SG 2.03Å; C47-C136 PolarHBondContact SG-SG 2.8Å; T106-C136 HydrophobicContact CG2-CB 3.67Å; I107-C136 CarbonylContact O-C 3.43Å; I107-C136 WeakPolarHBondContact O-CA 3.17Å; I107-C136 WeakPolarHBondContact O-CB 3.47Å; V108-C136 HydrophobicContact CG2-CB 3.94Å
137G95Very high91.1Very high30 Ų3061.8 Ų61.831%0.30942%0.416SS..EExtended strand (participates in β ladder)trans-156.2141.7176.600000111.8T106 I107T106-G137 CarbonylContact C-O 3.54Å; T106-G137 WeakPolarHBondContact CA-O 3.38Å; I107-G137 PolarHBondContact N-O 2.94Å; I107-G137 PolarHBondContact O-N 3.15Å
138I95.9Very high90.7Very high92 Ų9263.2 Ų63.247%0.47243%0.427SS..EExtended strand (participates in β ladder)trans-71.3133.3175.7-61.5171000108.7G41 R105 G140G41-I138 VanDerWaalsContact O-CD1 3.27Å; G41-I138 WeakPolarHBondContact O-CD1 3.32Å; R105-I138 CarbonylContact O-C 3.57Å; R105-I138 WeakPolarHBondContact O-CA 3.4Å; I138-G140 PolarHBondContact O-N 2.89Å
139I95.7Very high90.3Very high31 Ų3166.7 Ų66.716%0.15945%0.45CS..  trans-77106.5178-59.4167.3000108V37 V102 G104 R105 I107V37-I139 HydrophobicContact CG1-CD1 4Å; V37-I139 HydrophobicContact CG2-CD1 4.01Å; V102-I139 HydrophobicContact CB-CD1 3.93Å; V102-I139 HydrophobicContact CG2-CD1 3.87Å; V102-I139 HydrophobicContact CG2-CG2 4.38Å; V102-I139 WeakPolarHBondContact O-CB 3.15Å; V102-I139 WeakPolarHBondContact O-CD1 3.47Å; G104-I139 PolarHBondContact N-O 3.26Å; R105-I139 PolarHBondContact O-N 3.33Å; I107-I139 HydrophobicContact CB-CD1 4.4Å; I107-I139 HydrophobicContact CB-CG1 4.31Å
140G93.2Very high89.8Confident57 Ų5767.4 Ų67.459%0.58846%0.46SS*.  trans-102.6157.3179.400000113I138I138-G140 PolarHBondContact O-N 2.89Å
141L90.3Very high89.3Confident151 Ų15171.6 Ų71.679%0.79149%0.488SS*.  trans-69.8136.3164.3-63.9176000109.3V103V103-L141 HydrophobicContact CG1-CD2 3.93Å; V103-L141 HydrophobicContact CG1-CG 3.86Å; V103-L141 HydrophobicContact CG2-CD2 3.88Å
142A87.5Confident88.7Confident92 Ų9273.1 Ų73.176%0.7649%0.488SS*.  trans-116.8152.7177.300000110.5P144A142-P144 WeakPolarHBondContact O-CD 3.42Å
143N82.2Confident88.2Confident105 Ų10574.2 Ų74.256%0.56149%0.489SS*.  trans-73.2119.6169.2-179.21000108.4S145 A146N143-S145 PolarHBondContact O-N 3.09Å; N143-S145 VanDerWaalsContact O-N 3.1Å; N143-S145 WeakPolarHBondContact OD1-CB 3.41Å; N143-S145 PolarHBondContact OD1-N 3.19Å; N143-A146 HydrophobicContact CB-CB 4.11Å; N143-A146 WeakPolarHBondContact O-CB 3.38Å; N143-A146 PolarHBondContact O-N 3.42Å; N143-A146 VanDerWaalsContact O-N 3.16Å
144P74.3Confident87.5Confident100 Ų10074 Ų7465%0.64950%0.504SS*.THydrogen-bonded Turntrans-64-14.6178.624.6-32.7000113.4A142A142-P144 WeakPolarHBondContact O-CD 3.42Å
145S74.5Confident86.8Confident108 Ų10877.2 Ų77.276%0.75553%0.528SS*.THydrogen-bonded Turntrans-94.36.6178.4-51.70000114.3N143N143-S145 PolarHBondContact O-N 3.09Å; N143-S145 VanDerWaalsContact O-N 3.1Å; N143-S145 WeakPolarHBondContact OD1-CB 3.41Å; N143-S145 PolarHBondContact OD1-N 3.19Å
146A62.8Low86.1Confident120 Ų12083.5 Ų83.599%0.99257%0.569SS**  trans-930-176.600000114.2N143N143-A146 HydrophobicContact CB-CB 4.11Å; N143-A146 WeakPolarHBondContact O-CB 3.38Å; N143-A146 PolarHBondContact O-N 3.42Å; N143-A146 VanDerWaalsContact O-N 3.16Å

Retrieved 146 of 146 residues in 111.9 ms (Link to these results)

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