A0A3B3TJE1_9TELE Loading...

E2 ubiquitin-conjugating enzyme

AlphaFold DB , UniProt , Accession A0A3B3TJE1, Species 9TELE (Poecilia latipinna, sailfin molly), Gene n/a, Length 152 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
1M57.3Low92.5Very high235 Ų23584.2 Ų84.2100%1.15840%0.401SS*.  0138.50-74.8-166.1-91.400108.8
2S82.1Confident92.9Very high58 Ų5877.5 Ų77.541%0.40637%0.369SS..  trans-78.1122.5179.8-174.80000110.5R7S2-R7 PolarHBondContact O-NH1 3.28Å; S2-R7 WeakPolarHBondContact OG-CG 3.3Å
3T95.8Very high93.3Very high39 Ų3975.5 Ų75.524%0.23936%0.358CS..  trans-79.8160.4-179.564.60000111.2A5 R6 R7 E61T3-A5 VanDerWaalsContact C-N 3.27Å; T3-A5 PolarHBondContact O-N 2.77Å; T3-R6 PolarHBondContact O-N 2.86Å; T3-R6 WeakPolarHBondContact OG1-CD 3.49Å; T3-R6 VanDerWaalsContact OG1-CG 3.24Å; T3-R6 WeakPolarHBondContact OG1-CG 3.45Å; T3-R6 PolarHBondContact OG1-N 3.02Å; T3-R7 PolarHBondContact O-N 3.12Å; T3-E61 WeakPolarHBondContact CB-OE2 3.43Å; T3-E61 WeakPolarHBondContact CG2-OE2 3.45Å; T3-E61 PolarHBondContact OG1-OE2 3.08Å
4P97.4Very high93.6Very high93 Ų9378.4 Ų78.460%0.60437%0.368SS*.Hα-helixtrans-53.6-42.9173.7-26.135.4000113R7 R8P4-R7 PolarHBondContact O-N 3.37Å; P4-R8 WeakPolarHBondContact O-CB 3.46Å; P4-R8 PolarHBondContact O-N 3.18Å
5A97.9Very high93.7Very high0 Ų082.3 Ų82.30%038%0.378CS..Hα-helixtrans-59.9-47.8176.800000112T3 R7 R8 L9 M34 Y63T3-A5 VanDerWaalsContact C-N 3.27Å; T3-A5 PolarHBondContact O-N 2.77Å; A5-R7 PolarHBondContact O-N 2.94Å; A5-R8 WeakPolarHBondContact O-CB 3.27Å; A5-R8 PolarHBondContact O-N 2.84Å; A5-R8 VanDerWaalsContact O-N 3.16Å; A5-L9 WeakPolarHBondContact O-CG 3.2Å; A5-L9 PolarHBondContact O-N 2.98Å; A5-M34 HydrophobicContact CB-CE 4.06Å; A5-Y63 VanDerWaalsContact CA-O 3.3Å; A5-Y63 WeakPolarHBondContact CA-O 3.5Å; A5-Y63 VanDerWaalsContact CB-O 3.24Å; A5-Y63 WeakPolarHBondContact CB-O 3.34Å
6R97.5Very high93.9Very high90 Ų9077.6 Ų77.634%0.3436%0.357SS..Hα-helixtrans-64.1-39.8178.1-68172.8-177.2-107-1.6112.5T3 R8 L9 M10 I33 M34 E61T3-R6 PolarHBondContact O-N 2.86Å; T3-R6 WeakPolarHBondContact OG1-CD 3.49Å; T3-R6 VanDerWaalsContact OG1-CG 3.24Å; T3-R6 WeakPolarHBondContact OG1-CG 3.45Å; T3-R6 PolarHBondContact OG1-N 3.02Å; R6-R8 VanDerWaalsContact C-N 3.32Å; R6-L9 PolarHBondContact O-N 3.12Å; R6-M10 WeakPolarHBondContact O-CG 3.38Å; R6-M10 PolarHBondContact O-N 3.28Å; R6-I33 HydrophobicContact CB-CG2 4.46Å; R6-I33 HydrophobicContact CG-CG2 3.84Å; R6-M34 HydrophobicContact CG-CE 3.71Å; R6-E61 IonicContact CZ-OE1 3.31Å; R6-E61 IonicContact NE-OE1 3.81Å; R6-E61 PolarHBondContact NE-OE1 3.36Å; R6-E61 IonicContact NH2-OE1 3.52Å; R6-E61 PolarHBondContact NH2-OE1 3.33Å
7R97.8Very high93.9Very high140 Ų14080.5 Ų80.553%0.52837%0.371SS..Hα-helixtrans-62.4-40.5173.1-72.3-168.7-68.3-112.80.2112S2 T3 P4 A5 M10 R11S2-R7 PolarHBondContact O-NH1 3.28Å; S2-R7 WeakPolarHBondContact OG-CG 3.3Å; T3-R7 PolarHBondContact O-N 3.12Å; P4-R7 PolarHBondContact O-N 3.37Å; A5-R7 PolarHBondContact O-N 2.94Å; R7-M10 HydrophobicContact CB-CE 4.46Å; R7-M10 HydrophobicContact CG-CE 4.12Å; R7-R11 PolarHBondContact O-N 2.95Å
8R98.2Very high94Very high26 Ų2683.6 Ų83.610%0.09839%0.385CS..Hα-helixtrans-61.6-48174.717364.3-169.1-96.8-7.4111P4 A5 R6 M10 R11 D12 Y63 P64 P98 Y100P4-R8 WeakPolarHBondContact O-CB 3.46Å; P4-R8 PolarHBondContact O-N 3.18Å; A5-R8 WeakPolarHBondContact O-CB 3.27Å; A5-R8 PolarHBondContact O-N 2.84Å; A5-R8 VanDerWaalsContact O-N 3.16Å; R6-R8 VanDerWaalsContact C-N 3.32Å; R8-M10 PolarHBondContact O-N 2.69Å; R8-R11 WeakPolarHBondContact O-CB 3.42Å; R8-R11 PolarHBondContact O-N 3.04Å; R8-D12 WeakPolarHBondContact CD-OD1 3.29Å; R8-D12 IonicContact CZ-OD1 3.07Å; R8-D12 IonicContact CZ-OD2 3.6Å; R8-D12 IonicContact NE-OD1 3.47Å; R8-D12 PolarHBondContact NE-OD1 2.95Å; R8-D12 IonicContact NE-OD2 3.44Å; R8-D12 PolarHBondContact NE-OD2 2.61Å; R8-D12 IonicContact NH2-OD1 3.33Å; R8-D12 IonicContact NH2-OD2 3.72Å; R8-D12 PolarHBondContact NH2-OD2 3.08Å; R8-D12 PolarHBondContact O-N 3.03Å; R8-Y63 HydrophobicContact CB-CD1 4.43Å; R8-Y63 HydrophobicContact CB-CE1 4.42Å; R8-Y63 HydrophobicContact CG-CD1 3.83Å; R8-Y63 HydrophobicContact CG-CE1 3.44Å; R8-Y63 VanDerWaalsContact CG-CE1 3.44Å; R8-P64 HydrophobicContact CG-CB 4.36Å; R8-P64 HydrophobicContact CG-CG 4.23Å; R8-P64 VanDerWaalsContact NH1-CG 3.34Å; R8-P98 PolarHBondContact NH1-O 3.31Å; R8-Y100 PolarHBondContact NH2-O 3.01Å
9L98.4Very high93.9Very high0 Ų085.2 Ų85.20%040%0.398CS..Hα-helixtrans-62.4-38.7179.9-70.3168.2000113.1A5 R6 R11 D12 F13 I33 M34 W36 F59 Y63A5-L9 WeakPolarHBondContact O-CG 3.2Å; A5-L9 PolarHBondContact O-N 2.98Å; R6-L9 PolarHBondContact O-N 3.12Å; L9-R11 VanDerWaalsContact C-N 3.27Å; L9-R11 PolarHBondContact O-N 3.5Å; L9-D12 PolarHBondContact O-N 3.22Å; L9-F13 WeakPolarHBondContact O-CB 3.45Å; L9-F13 PolarHBondContact O-N 2.86Å; L9-I33 HydrophobicContact CB-CD1 4.06Å; L9-I33 HydrophobicContact CB-CG1 4.04Å; L9-I33 HydrophobicContact CD1-CG1 4.48Å; L9-M34 HydrophobicContact CD1-CE 4.47Å; L9-M34 HydrophobicContact CD1-SD 3.39Å; L9-M34 WeakPolarHBondContact CD1-SD 2.98Å; L9-W36 HydrophobicContact CB-CZ2 4.33Å; L9-W36 HydrophobicContact CD2-CZ2 4.25Å; L9-F59 HydrophobicContact CD1-CB 4.1Å; L9-F59 HydrophobicContact CD1-CD2 4.39Å; L9-F59 HydrophobicContact CD1-CG 4.11Å; L9-F59 HydrophobicContact CD2-CD1 3.52Å; L9-F59 HydrophobicContact CD2-CD2 3.88Å; L9-F59 HydrophobicContact CD2-CE1 3.52Å; L9-F59 HydrophobicContact CD2-CE2 3.89Å; L9-F59 HydrophobicContact CD2-CG 3.71Å; L9-F59 HydrophobicContact CD2-CZ 3.71Å; L9-Y63 HydrophobicContact CD2-CD1 3.69Å; L9-Y63 HydrophobicContact CD2-CE1 3.59Å; L9-Y63 HydrophobicContact CG-CD1 3.87Å; L9-Y63 HydrophobicContact CG-CE1 4.12Å
10M97.1Very high93.8Very high95 Ų9584.8 Ų84.847%0.46840%0.403SS..Hα-helixtrans-61.8-36.5173.5-71.3-173.6-6600112.2R6 R7 R8 K14 I33R6-M10 WeakPolarHBondContact O-CG 3.38Å; R6-M10 PolarHBondContact O-N 3.28Å; R7-M10 HydrophobicContact CB-CE 4.46Å; R7-M10 HydrophobicContact CG-CE 4.12Å; R8-M10 PolarHBondContact O-N 2.69Å; M10-K14 WeakPolarHBondContact O-CB 3.46Å; M10-K14 PolarHBondContact O-N 2.67Å; M10-I33 HydrophobicContact CG-CD1 3.52Å
11R97.6Very high93.9Very high150 Ų15082.4 Ų82.457%0.56639%0.394SS*.Hα-helixtrans-68.6-44.1175.5-176.7-177.867.9-165.611.6111.5R7 R8 L9 F13 K14 R15R7-R11 PolarHBondContact O-N 2.95Å; R8-R11 WeakPolarHBondContact O-CB 3.42Å; R8-R11 PolarHBondContact O-N 3.04Å; L9-R11 VanDerWaalsContact C-N 3.27Å; L9-R11 PolarHBondContact O-N 3.5Å; R11-F13 VanDerWaalsContact C-N 3.28Å; R11-F13 PolarHBondContact O-N 3.08Å; R11-K14 PolarHBondContact O-N 2.69Å; R11-R15 WeakPolarHBondContact O-CB 3.4Å; R11-R15 PolarHBondContact O-N 3.1Å
12D98.2Very high95.7Very high4 Ų477.5 Ų77.52%0.02138%0.378CS..Hα-helixtrans-64.3-37.7178.4-70.623.2000110.7R8 L9 R15 L16 Y63 D101 V102R8-D12 WeakPolarHBondContact CD-OD1 3.29Å; R8-D12 IonicContact CZ-OD1 3.07Å; R8-D12 IonicContact CZ-OD2 3.6Å; R8-D12 IonicContact NE-OD1 3.47Å; R8-D12 PolarHBondContact NE-OD1 2.95Å; R8-D12 IonicContact NE-OD2 3.44Å; R8-D12 PolarHBondContact NE-OD2 2.61Å; R8-D12 IonicContact NH2-OD1 3.33Å; R8-D12 IonicContact NH2-OD2 3.72Å; R8-D12 PolarHBondContact NH2-OD2 3.08Å; R8-D12 PolarHBondContact O-N 3.03Å; L9-D12 PolarHBondContact O-N 3.22Å; D12-R15 PolarHBondContact O-N 2.99Å; D12-L16 WeakPolarHBondContact O-CB 3.41Å; D12-L16 PolarHBondContact O-N 2.93Å; D12-Y63 PolarHBondContact OD2-OH 3.25Å; D12-D101 HydrophobicContact CB-CB 4.45Å; D12-D101 VanDerWaalsContact OD2-CA 3.32Å; D12-D101 WeakPolarHBondContact OD2-CA 3.3Å; D12-D101 WeakPolarHBondContact OD2-CB 3.4Å; D12-V102 HydrophobicContact CB-CB 4.42Å; D12-V102 HydrophobicContact CB-CG2 3.87Å; D12-V102 PolarHBondContact OD2-N 2.83Å
13F97.8Very high96.4Very high51 Ų5175.8 Ų75.822%0.22437%0.369CS..Hα-helixtrans-63.9-48.4174.5-177.3-125000111.6L9 R11 R15 L16 Q17 A27 P28 W36L9-F13 WeakPolarHBondContact O-CB 3.45Å; L9-F13 PolarHBondContact O-N 2.86Å; R11-F13 VanDerWaalsContact C-N 3.28Å; R11-F13 PolarHBondContact O-N 3.08Å; F13-R15 VanDerWaalsContact C-N 3.3Å; F13-R15 PolarHBondContact O-N 3.13Å; F13-L16 PolarHBondContact O-N 3.32Å; F13-Q17 HydrophobicContact CD2-CG 4.32Å; F13-Q17 HydrophobicContact CE1-CG 4.44Å; F13-Q17 HydrophobicContact CE2-CG 3.99Å; F13-Q17 VanDerWaalsContact CZ-CD 3.47Å; F13-Q17 HydrophobicContact CZ-CG 4.09Å; F13-Q17 WeakPolarHBondContact O-CG 3.42Å; F13-Q17 PolarHBondContact O-N 3.34Å; F13-A27 HydrophobicContact CE2-CB 3.82Å; F13-A27 HydrophobicContact CZ-CB 4.45Å; F13-P28 VanDerWaalsContact CD2-CD 3.41Å; F13-P28 HydrophobicContact CD2-CG 4.36Å; F13-P28 HydrophobicContact CE2-CG 4.37Å; F13-P28 HydrophobicContact CG-CG 4.45Å; F13-P28 HydrophobicContact CZ-CG 4.43Å; F13-W36 VanDerWaalsContact CA-CH2 3.48Å; F13-W36 HydrophobicContact CB-CH2 3.46Å; F13-W36 VanDerWaalsContact CB-CH2 3.46Å; F13-W36 HydrophobicContact CB-CZ2 3.9Å; F13-W36 HydrophobicContact CB-CZ3 4.35Å; F13-W36 AromaticContact CD2-CH2 3.96Å; F13-W36 HydrophobicContact CD2-CH2 3.96Å; F13-W36 HydrophobicContact CD2-CZ3 4.04Å; F13-W36 HydrophobicContact CG-CH2 4.15Å
14K97.1Very high96.5Very high116 Ų11674.2 Ų74.250%0.50436%0.359SS..Hα-helixtrans-57.2-45.6176.3-178.2177175.2-179.60111.3M10 R11 Q17 E18M10-K14 WeakPolarHBondContact O-CB 3.46Å; M10-K14 PolarHBondContact O-N 2.67Å; R11-K14 PolarHBondContact O-N 2.69Å; K14-Q17 PolarHBondContact O-N 3.3Å; K14-E18 WeakPolarHBondContact CE-OE1 3.5Å; K14-E18 WeakPolarHBondContact CE-OE2 3.41Å; K14-E18 HydrophobicContact CG-CG 4.33Å; K14-E18 IonicContact NZ-OE1 3.69Å; K14-E18 PolarHBondContact NZ-OE1 2.94Å; K14-E18 WeakPolarHBondContact O-CB 3.37Å; K14-E18 WeakPolarHBondContact O-CG 3.42Å; K14-E18 PolarHBondContact O-N 3.45Å
15R96Very high96.5Very high137 Ų13772.3 Ų72.352%0.51735%0.348SS..Hα-helixtrans-61.3-45.7177.9-173.5-180-176.9175.82.5111.7R11 D12 F13 Q17 E18 D19 D101R11-R15 WeakPolarHBondContact O-CB 3.4Å; R11-R15 PolarHBondContact O-N 3.1Å; D12-R15 PolarHBondContact O-N 2.99Å; F13-R15 VanDerWaalsContact C-N 3.3Å; F13-R15 PolarHBondContact O-N 3.13Å; R15-Q17 VanDerWaalsContact C-N 3.26Å; R15-Q17 PolarHBondContact O-N 3.37Å; R15-E18 PolarHBondContact O-N 3.3Å; R15-D19 PolarHBondContact O-N 3.06Å; R15-D101 VanDerWaalsContact CD-OD2 3.27Å; R15-D101 WeakPolarHBondContact CD-OD2 3.33Å; R15-D101 IonicContact CZ-OD2 3.9Å; R15-D101 VanDerWaalsContact CZ-OD2 3.31Å; R15-D101 IonicContact NE-OD2 3.22Å; R15-D101 IonicContact NH1-OD2 3.5Å; R15-D101 PolarHBondContact NH1-OD2 2.88Å
16L96.3Very high96.4Very high7 Ų773.1 Ų73.14%0.03736%0.356CS..Hα-helixtrans-63.8-31.3178.4-175.161.4000112.4D12 F13 P20 G26 W36 V102 S103 L106D12-L16 WeakPolarHBondContact O-CB 3.41Å; D12-L16 PolarHBondContact O-N 2.93Å; F13-L16 PolarHBondContact O-N 3.32Å; L16-P20 VanDerWaalsContact O-CA 3.3Å; L16-P20 WeakPolarHBondContact O-CA 3.2Å; L16-P20 WeakPolarHBondContact O-CB 3.38Å; L16-G26 WeakPolarHBondContact CD2-O 3.32Å; L16-W36 HydrophobicContact CD2-CZ3 4.1Å; L16-V102 HydrophobicContact CD2-CG1 3.97Å; L16-S103 WeakPolarHBondContact CD1-OG 3.38Å; L16-L106 HydrophobicContact CD2-CD1 4.36Å
17Q94.4Very high96.5Very high127 Ų12770.8 Ų70.859%0.59336%0.356SS*.Hα-helixtrans-77.2-38.7175.2-72.4-170.8-35.400113.5F13 K14 R15F13-Q17 HydrophobicContact CD2-CG 4.32Å; F13-Q17 HydrophobicContact CE1-CG 4.44Å; F13-Q17 HydrophobicContact CE2-CG 3.99Å; F13-Q17 VanDerWaalsContact CZ-CD 3.47Å; F13-Q17 HydrophobicContact CZ-CG 4.09Å; F13-Q17 WeakPolarHBondContact O-CG 3.42Å; F13-Q17 PolarHBondContact O-N 3.34Å; K14-Q17 PolarHBondContact O-N 3.3Å; R15-Q17 VanDerWaalsContact C-N 3.26Å; R15-Q17 PolarHBondContact O-N 3.37Å
18E95Very high96.5Very high136 Ų13665.8 Ų65.864%0.63634%0.342SS*.Hα-helixtrans-76.8-35.2-177.6-73.1178.6157.700112.5K14 R15K14-E18 WeakPolarHBondContact CE-OE1 3.5Å; K14-E18 WeakPolarHBondContact CE-OE2 3.41Å; K14-E18 HydrophobicContact CG-CG 4.33Å; K14-E18 IonicContact NZ-OE1 3.69Å; K14-E18 PolarHBondContact NZ-OE1 2.94Å; K14-E18 WeakPolarHBondContact O-CB 3.37Å; K14-E18 WeakPolarHBondContact O-CG 3.42Å; K14-E18 PolarHBondContact O-N 3.45Å; R15-E18 PolarHBondContact O-N 3.3Å
19D92.9Very high96.4Very high115 Ų11566.1 Ų66.162%0.61535%0.348SS*.SBendtrans-139.671.5-178-172.230.5000110.3R15 P21R15-D19 PolarHBondContact O-N 3.06Å; D19-P21 WeakPolarHBondContact O-CD 3.34Å
20P92Very high96Very high77 Ų7775.3 Ų75.350%0.539%0.391SS..PPolyproline II helixtrans-69.9125.3-17926.6-32.3000110.6L16L16-P20 VanDerWaalsContact O-CA 3.3Å; L16-P20 WeakPolarHBondContact O-CA 3.2Å; L16-P20 WeakPolarHBondContact O-CB 3.38Å
21P95.4Very high95.8Very high34 Ų3478.4 Ų78.422%0.22141%0.409CS..PPolyproline II helixtrans-63.2146.6172.3-13.826.3000110.9D19 G23 V24D19-P21 WeakPolarHBondContact O-CD 3.34Å; P21-G23 PolarHBondContact O-N 3.11Å; P21-V24 HydrophobicContact CB-CG2 3.74Å; P21-V24 HydrophobicContact CG-CG2 3.86Å; P21-V24 PolarHBondContact O-N 3.38Å
22T95.9Very high95.7Very high133 Ų13374 Ų7482%0.81640%0.397SS*.THydrogen-bonded Turntrans-58.6130.5-178.7-55.60000111.6V24 Q110T22-V24 VanDerWaalsContact C-N 3.27Å; T22-V24 PolarHBondContact O-N 3.2Å; T22-Q110 PolarHBondContact O-NE2 3.42Å; T22-Q110 PolarHBondContact O-OE1 3.12Å
23G96.3Very high95.6Very high21 Ų2175.5 Ų75.522%0.21641%0.405CS..THydrogen-bonded Turntrans769.1173.500000114.7P21 F41 Q110P21-G23 PolarHBondContact O-N 3.11Å; G23-F41 WeakPolarHBondContact O-CD2 3.3Å; G23-F41 PolarHBondContact O-N 3.37Å; G23-Q110 PolarHBondContact O-NE2 3.42Å
24V97.4Very high95.6Very high7 Ų773.8 Ų73.84%0.04240%0.398CS..EExtended strand (participates in β ladder)trans-131149.4171.6-49.60000111.2P21 T22 V39 I40 L106 Q110P21-V24 HydrophobicContact CB-CG2 3.74Å; P21-V24 HydrophobicContact CG-CG2 3.86Å; P21-V24 PolarHBondContact O-N 3.38Å; T22-V24 VanDerWaalsContact C-N 3.27Å; T22-V24 PolarHBondContact O-N 3.2Å; V24-V39 CarbonylContact C-O 3.57Å; V24-V39 WeakPolarHBondContact CA-O 3.46Å; V24-I40 HydrophobicContact CB-CG1 4.41Å; V24-I40 HydrophobicContact CG1-CG1 3.97Å; V24-I40 HydrophobicContact CG1-CG2 4.46Å; V24-L106 HydrophobicContact CB-CB 3.93Å; V24-L106 HydrophobicContact CB-CD1 4.39Å; V24-L106 HydrophobicContact CG1-CB 4.19Å; V24-L106 HydrophobicContact CG2-CB 3.94Å; V24-L106 HydrophobicContact CG2-CD1 4.41Å; V24-Q110 HydrophobicContact CG1-CB 4.04Å; V24-Q110 HydrophobicContact CG1-CG 4.44Å
25S96.8Very high95.7Very high53 Ų5370.7 Ų70.737%0.37139%0.387SS..EExtended strand (participates in β ladder)trans-150.7159.7173.362.90000110.6A38 V39S25-A38 CarbonylContact O-C 3.59Å; S25-A38 WeakPolarHBondContact O-CA 3.32Å; S25-A38 VanDerWaalsContact O-CB 3.28Å; S25-A38 WeakPolarHBondContact O-CB 3.38Å; S25-V39 PolarHBondContact N-O 3.06Å; S25-V39 PolarHBondContact O-N 3.22Å
26G97.4Very high95.8Very high16 Ų1664.2 Ų64.217%0.16536%0.362CS..EExtended strand (participates in β ladder)trans-169.2152.9176.900000112.9L16 N37L16-G26 WeakPolarHBondContact CD2-O 3.32Å; G26-N37 CarbonylContact C-O 3.57Å; G26-N37 VanDerWaalsContact CA-O 3.27Å; G26-N37 WeakPolarHBondContact CA-O 3.41Å
27A97.9Very high95.9Very high41 Ų4168.2 Ų68.234%0.33938%0.383SS..EExtended strand (participates in β ladder)trans-150.9149.6178.800000111.2F13 W36 N37F13-A27 HydrophobicContact CE2-CB 3.82Å; F13-A27 HydrophobicContact CZ-CB 4.45Å; A27-W36 CarbonylContact O-C 3.58Å; A27-W36 VanDerWaalsContact O-CA 3.23Å; A27-W36 WeakPolarHBondContact O-CA 3.42Å; A27-W36 WeakPolarHBondContact O-CB 3.33Å; A27-N37 PolarHBondContact N-O 2.88Å; A27-N37 PolarHBondContact O-N 2.89Å
28P97.9Very high96.1Very high35 Ų3562.3 Ų62.323%0.22736%0.356CS..EExtended strand (participates in β ladder)trans-62.6150.6169.327.9-33.5000110.8F13 I33 W36F13-P28 VanDerWaalsContact CD2-CD 3.41Å; F13-P28 HydrophobicContact CD2-CG 4.36Å; F13-P28 HydrophobicContact CE2-CG 4.37Å; F13-P28 HydrophobicContact CG-CG 4.45Å; F13-P28 HydrophobicContact CZ-CG 4.43Å; P28-I33 HydrophobicContact CB-CG1 4.21Å; P28-W36 HydrophobicContact CB-CD2 4.36Å; P28-W36 HydrophobicContact CB-CG 4.33Å
29S96.2Very high96.2Very high33 Ų3357.4 Ų57.423%0.23134%0.336CS..EExtended strand (participates in β ladder)trans-65.9145.9169.9-56.80000109.6N31 N32 L35 N37S29-N31 PolarHBondContact O-N 3.34Å; S29-N32 CarbonylContact O-C 3.57Å; S29-N32 PolarHBondContact O-N 3.35Å; S29-L35 WeakPolarHBondContact CB-O 3.45Å; S29-L35 PolarHBondContact N-O 3.32Å; S29-L35 PolarHBondContact OG-O 3.33Å; S29-N37 PolarHBondContact OG-ND2 3.31Å
30E90.8Very high96.5Very high193 Ų19352 Ų5290%0.90231%0.307SS*.THydrogen-bonded Turntrans-47.9-41.8-172.9-64.4-178.5170.600113.9
31N92.3Very high96.8Very high160 Ų16053 Ų5386%0.85630%0.303SS*.THydrogen-bonded Turntrans-107-1.3-173.7-61.8-45.7000113.9S29S29-N31 PolarHBondContact O-N 3.34Å
32N95.3Very high96.9Very high57 Ų5751.8 Ų51.831%0.30530%0.298SS..EExtended strand (participates in β ladder)trans-149.3101.8-175.8-168.8-0.7000112.8S29 M34 L35S29-N32 CarbonylContact O-C 3.57Å; S29-N32 PolarHBondContact O-N 3.35Å; N32-M34 PolarHBondContact O-N 3.23Å; N32-M34 VanDerWaalsContact O-N 3.12Å; N32-M34 WeakPolarHBondContact OD1-CB 3.36Å; N32-M34 PolarHBondContact OD1-N 3.27Å; N32-L35 HydrophobicContact CB-CB 4.41Å; N32-L35 HydrophobicContact CB-CD1 4.37Å; N32-L35 HydrophobicContact CB-CG 4.46Å; N32-L35 VanDerWaalsContact ND2-CD1 3.34Å; N32-L35 WeakPolarHBondContact ND2-CD1 3.48Å; N32-L35 WeakPolarHBondContact ND2-CG 3.45Å; N32-L35 PolarHBondContact O-N 2.88Å
33I96.8Very high97Very high36 Ų3646.5 Ų46.519%0.18527%0.266CS..EExtended strand (participates in β ladder)trans-63-16.6175.6-162170.3000113.6R6 L9 M10 P28 L35 W36R6-I33 HydrophobicContact CB-CG2 4.46Å; R6-I33 HydrophobicContact CG-CG2 3.84Å; L9-I33 HydrophobicContact CB-CD1 4.06Å; L9-I33 HydrophobicContact CB-CG1 4.04Å; L9-I33 HydrophobicContact CD1-CG1 4.48Å; M10-I33 HydrophobicContact CG-CD1 3.52Å; P28-I33 HydrophobicContact CB-CG1 4.21Å; I33-L35 VanDerWaalsContact C-N 3.3Å; I33-W36 PolarHBondContact O-NE1 2.81Å
34M98.1Very high97Very high15 Ų1551.4 Ų51.47%0.07429%0.291CS..EExtended strand (participates in β ladder)trans-83.7-5.6176.3-60.5-57.2-16200113.3A5 R6 L9 N32 F59 E61A5-M34 HydrophobicContact CB-CE 4.06Å; R6-M34 HydrophobicContact CG-CE 3.71Å; L9-M34 HydrophobicContact CD1-CE 4.47Å; L9-M34 HydrophobicContact CD1-SD 3.39Å; L9-M34 WeakPolarHBondContact CD1-SD 2.98Å; N32-M34 PolarHBondContact O-N 3.23Å; N32-M34 VanDerWaalsContact O-N 3.12Å; N32-M34 WeakPolarHBondContact OD1-CB 3.36Å; N32-M34 PolarHBondContact OD1-N 3.27Å; M34-F59 HydrophobicContact CB-CB 4.38Å; M34-F59 WeakPolarHBondContact O-CD2 3.34Å; M34-F59 PolarHBondContact O-N 3.16Å; M34-F59 HydrophobicContact SD-CB 3.95Å; M34-E61 HydrophobicContact CE-CG 3.92Å; M34-E61 WeakPolarHBondContact CE-OE1 3.41Å; M34-E61 VanDerWaalsContact CE-OE2 3.31Å; M34-E61 WeakPolarHBondContact CE-OE2 3.49Å
35L98.5Very high96.9Very high52 Ų5254.4 Ų54.427%0.27232%0.324SS..EExtended strand (participates in β ladder)trans-122.9119.2177.8-65.6177.1000109S29 N32 I33 I57 E58S29-L35 WeakPolarHBondContact CB-O 3.45Å; S29-L35 PolarHBondContact N-O 3.32Å; S29-L35 PolarHBondContact OG-O 3.33Å; N32-L35 HydrophobicContact CB-CB 4.41Å; N32-L35 HydrophobicContact CB-CD1 4.37Å; N32-L35 HydrophobicContact CB-CG 4.46Å; N32-L35 VanDerWaalsContact ND2-CD1 3.34Å; N32-L35 WeakPolarHBondContact ND2-CD1 3.48Å; N32-L35 WeakPolarHBondContact ND2-CG 3.45Å; N32-L35 PolarHBondContact O-N 2.88Å; I33-L35 VanDerWaalsContact C-N 3.3Å; L35-I57 WeakPolarHBondContact CA-O 3.43Å; L35-E58 HydrophobicContact CD2-CB 4.01Å; L35-E58 HydrophobicContact CD2-CG 3.6Å
36W98.6Very high96.9Very high0 Ų052.5 Ų52.50%031%0.309CS..EExtended strand (participates in β ladder)trans-117.7142.2-179.6-7042.8000110.9L9 F13 L16 A27 P28 I33 L56 I57 F59 V102L9-W36 HydrophobicContact CB-CZ2 4.33Å; L9-W36 HydrophobicContact CD2-CZ2 4.25Å; F13-W36 VanDerWaalsContact CA-CH2 3.48Å; F13-W36 HydrophobicContact CB-CH2 3.46Å; F13-W36 VanDerWaalsContact CB-CH2 3.46Å; F13-W36 HydrophobicContact CB-CZ2 3.9Å; F13-W36 HydrophobicContact CB-CZ3 4.35Å; F13-W36 AromaticContact CD2-CH2 3.96Å; F13-W36 HydrophobicContact CD2-CH2 3.96Å; F13-W36 HydrophobicContact CD2-CZ3 4.04Å; F13-W36 HydrophobicContact CG-CH2 4.15Å; L16-W36 HydrophobicContact CD2-CZ3 4.1Å; A27-W36 CarbonylContact O-C 3.58Å; A27-W36 VanDerWaalsContact O-CA 3.23Å; A27-W36 WeakPolarHBondContact O-CA 3.42Å; A27-W36 WeakPolarHBondContact O-CB 3.33Å; P28-W36 HydrophobicContact CB-CD2 4.36Å; P28-W36 HydrophobicContact CB-CG 4.33Å; I33-W36 PolarHBondContact O-NE1 2.81Å; W36-L56 WeakPolarHBondContact O-CA 2.74Å; W36-I57 HydrophobicContact CB-CB 4.16Å; W36-I57 PolarHBondContact N-O 3.44Å; W36-I57 PolarHBondContact O-N 2.79Å; W36-F59 HydrophobicContact CB-CE2 4.21Å; W36-F59 AromaticContact CD1-CD2 3.78Å; W36-F59 AromaticContact CD1-CE2 3.42Å; W36-F59 VanDerWaalsContact CD1-CE2 3.42Å; W36-F59 HydrophobicContact CD2-CE2 4.11Å; W36-F59 HydrophobicContact CG-CD2 4.44Å; W36-F59 AromaticContact CG-CE2 3.69Å; W36-F59 HydrophobicContact CG-CE2 3.69Å; W36-F59 AromaticContact NE1-CE2 3.71Å; W36-V102 HydrophobicContact CE3-CG1 4Å; W36-V102 HydrophobicContact CE3-CG2 4.3Å; W36-V102 HydrophobicContact CH2-CB 4.46Å; W36-V102 HydrophobicContact CH2-CG2 3.79Å; W36-V102 HydrophobicContact CZ2-CG2 4.33Å; W36-V102 HydrophobicContact CZ3-CB 4.14Å; W36-V102 HydrophobicContact CZ3-CG1 3.75Å; W36-V102 HydrophobicContact CZ3-CG2 3.82Å
37N98.3Very high96.9Very high91 Ų9153.7 Ų53.749%0.48732%0.315SS..EExtended strand (participates in β ladder)trans-97.1134.5165.7-60.5-70.1000107.7G26 A27 S29G26-N37 CarbonylContact C-O 3.57Å; G26-N37 VanDerWaalsContact CA-O 3.27Å; G26-N37 WeakPolarHBondContact CA-O 3.41Å; A27-N37 PolarHBondContact N-O 2.88Å; A27-N37 PolarHBondContact O-N 2.89Å; S29-N37 PolarHBondContact OG-ND2 3.31Å
38A98.2Very high96.9Very high3 Ų351.8 Ų51.83%0.02530%0.299CS..EExtended strand (participates in β ladder)trans-133158.6177.100000111.1S25 K54 L55 I57 L106S25-A38 CarbonylContact O-C 3.59Å; S25-A38 WeakPolarHBondContact O-CA 3.32Å; S25-A38 VanDerWaalsContact O-CB 3.28Å; S25-A38 WeakPolarHBondContact O-CB 3.38Å; A38-K54 CarbonylContact O-C 3.57Å; A38-K54 WeakPolarHBondContact O-CA 3.39Å; A38-L55 HydrophobicContact CB-CB 4.31Å; A38-L55 PolarHBondContact N-O 3.28Å; A38-L55 PolarHBondContact O-N 3.03Å; A38-I57 HydrophobicContact CB-CD1 4.1Å; A38-L106 HydrophobicContact CB-CD1 4.1Å; A38-L106 HydrophobicContact CB-CD2 3.66Å
39V98Very high97Very high34 Ų3453.7 Ų53.721%0.20630%0.304CS..EExtended strand (participates in β ladder)trans-131.2133.4176.3179.20000108.4V24 S25 F41 T52 F53 K54V24-V39 CarbonylContact C-O 3.57Å; V24-V39 WeakPolarHBondContact CA-O 3.46Å; S25-V39 PolarHBondContact N-O 3.06Å; S25-V39 PolarHBondContact O-N 3.22Å; V39-F41 HydrophobicContact CG1-CE2 4.44Å; V39-F41 HydrophobicContact CG1-CZ 4.43Å; V39-T52 HydrophobicContact CG1-CG2 3.56Å; V39-F53 CarbonylContact C-O 3.52Å; V39-F53 VanDerWaalsContact CA-O 3.32Å; V39-F53 WeakPolarHBondContact CA-O 3.47Å; V39-K54 HydrophobicContact CG2-CG 4.46Å
40I98.3Very high97Very high0 Ų057.6 Ų57.60%032%0.323CS..EExtended strand (participates in β ladder)trans-118.3123.8170.2-67.5174.9000107.7V24 F53 L55 L106 I109 Q110 L113V24-I40 HydrophobicContact CB-CG1 4.41Å; V24-I40 HydrophobicContact CG1-CG1 3.97Å; V24-I40 HydrophobicContact CG1-CG2 4.46Å; I40-F53 PolarHBondContact N-O 2.97Å; I40-F53 PolarHBondContact O-N 3.24Å; I40-L55 HydrophobicContact CB-CD1 4.05Å; I40-L55 HydrophobicContact CD1-CD1 3.77Å; I40-L55 HydrophobicContact CD1-CD2 4.02Å; I40-L55 HydrophobicContact CG1-CD1 3.68Å; I40-L106 HydrophobicContact CD1-CD2 4.15Å; I40-L106 HydrophobicContact CG1-CD2 4.3Å; I40-I109 HydrophobicContact CD1-CB 3.68Å; I40-I109 HydrophobicContact CD1-CG2 3.47Å; I40-I109 VanDerWaalsContact CD1-CG2 3.47Å; I40-Q110 HydrophobicContact CG2-CB 3.79Å; I40-Q110 HydrophobicContact CG2-CG 3.92Å; I40-L113 HydrophobicContact CG2-CD1 4.07Å
41F98.1Very high97.3Very high98 Ų9848.4 Ų48.443%0.4328%0.28SS..EExtended strand (participates in β ladder)trans-79.9137.2166.8-65.1-77.6000109.3G23 V39 G51 T52 Q110G23-F41 WeakPolarHBondContact O-CD2 3.3Å; G23-F41 PolarHBondContact O-N 3.37Å; V39-F41 HydrophobicContact CG1-CE2 4.44Å; V39-F41 HydrophobicContact CG1-CZ 4.43Å; F41-G51 WeakPolarHBondContact CA-O 3.41Å; F41-T52 HydrophobicContact CD1-CG2 4.35Å; F41-T52 HydrophobicContact CE1-CG2 3.88Å; F41-T52 WeakPolarHBondContact CE1-OG1 3.44Å; F41-Q110 PolarHBondContact O-NE2 3.05Å
42G97.9Very high97.6Very high10 Ų1042.8 Ų42.810%0.10325%0.251CS..PPolyproline II helixtrans-58134.8175.200000111.8F48 G51G42-F48 VanDerWaalsContact CA-O 3.3Å; G42-F48 WeakPolarHBondContact CA-O 3.49Å; G42-G51 PolarHBondContact N-O 2.87Å
43P97.8Very high97.8Very high22 Ų2240 Ų4014%0.14324%0.237CC..PPolyproline II helixtrans-64.7143.1-179-16.728.5000112T46 Q110 L113 D114P43-T46 HydrophobicContact CB-CG2 3.78Å; P43-T46 HydrophobicContact CG-CG2 4.27Å; P43-T46 WeakPolarHBondContact O-CB 3.4Å; P43-T46 PolarHBondContact O-N 2.9Å; P43-T46 PolarHBondContact O-OG1 3.48Å; P43-Q110 HydrophobicContact CG-CG 3.86Å; P43-L113 HydrophobicContact CG-CB 4.31Å; P43-D114 HydrophobicContact CG-CB 4.3Å
44V96.3Very high97.8Very high123 Ų12341.5 Ų41.575%0.74524%0.242SC*.THydrogen-bonded Turntrans-62.4138.8176.4176.50000110.3T46V44-T46 VanDerWaalsContact C-N 3.29Å
45G95.7Very high97.8Very high71 Ų7140.8 Ų40.873%0.73224%0.238SC*.THydrogen-bonded Turntrans82.24.8-178.400000114.2E49G45-E49 PolarHBondContact N-OE2 3.37Å
46T97.1Very high97.8Very high12 Ų1239.5 Ų39.57%0.07423%0.232CC..SBendtrans-109.3160.9177.476.30000110.9P43 V44 F48 E49 D114P43-T46 HydrophobicContact CB-CG2 3.78Å; P43-T46 HydrophobicContact CG-CG2 4.27Å; P43-T46 WeakPolarHBondContact O-CB 3.4Å; P43-T46 PolarHBondContact O-N 2.9Å; P43-T46 PolarHBondContact O-OG1 3.48Å; V44-T46 VanDerWaalsContact C-N 3.29Å; T46-F48 PolarHBondContact O-N 3.31Å; T46-F48 PolarHBondContact OG1-N 2.8Å; T46-E49 VanDerWaalsContact O-CB 3.27Å; T46-E49 WeakPolarHBondContact O-CB 3.4Å; T46-E49 PolarHBondContact O-N 2.93Å; T46-E49 PolarHBondContact OG1-N 3.34Å; T46-D114 HydrophobicContact CG2-CB 3.9Å; T46-D114 WeakPolarHBondContact CG2-OD1 3.39Å
47P97.6Very high97.8Very high42 Ų4239.5 Ų39.527%0.27323%0.232SC..THydrogen-bonded Turntrans-60.4-15.9172.6-23.435.8000113.8Y137 E138 V141P47-Y137 HydrophobicContact CG-CE1 4.39Å; P47-E138 HydrophobicContact CB-CG 4.13Å; P47-E138 HydrophobicContact CG-CG 3.81Å; P47-V141 HydrophobicContact CB-CB 4.02Å; P47-V141 HydrophobicContact CB-CG1 3.87Å; P47-V141 HydrophobicContact CB-CG2 4.5Å; P47-V141 VanDerWaalsContact O-CG1 3.29Å; P47-V141 WeakPolarHBondContact O-CG1 3.31Å
48F98.3Very high97.9Very high1 Ų139 Ų390%0.00423%0.226CC..THydrogen-bonded Turntrans-86.9-9.2178.4-66.9-83.1000113.6G42 T46 G51 F53 M76 H78 L113 Y137 V141G42-F48 VanDerWaalsContact CA-O 3.3Å; G42-F48 WeakPolarHBondContact CA-O 3.49Å; T46-F48 PolarHBondContact O-N 3.31Å; T46-F48 PolarHBondContact OG1-N 2.8Å; F48-G51 WeakPolarHBondContact O-CA 3.36Å; F48-G51 PolarHBondContact O-N 3.5Å; F48-F53 HydrophobicContact CB-CE2 4.08Å; F48-F53 HydrophobicContact CB-CZ 4.39Å; F48-F53 AromaticContact CD1-CE2 3.95Å; F48-F53 HydrophobicContact CD1-CE2 3.95Å; F48-F53 AromaticContact CD1-CZ 3.76Å; F48-F53 HydrophobicContact CD1-CZ 3.76Å; F48-F53 HydrophobicContact CG-CE2 4.48Å; F48-M76 HydrophobicContact CD1-CE 4.36Å; F48-M76 HydrophobicContact CE1-CE 3.93Å; F48-H78 AromaticContact CE2-CD2 3.82Å; F48-H78 HydrophobicContact CZ-CB 4.18Å; F48-H78 AromaticContact CZ-CD2 3.64Å; F48-L113 HydrophobicContact CD1-CD2 4.26Å; F48-L113 HydrophobicContact CD2-CB 3.99Å; F48-L113 HydrophobicContact CD2-CD2 4.48Å; F48-L113 WeakPolarHBondContact CD2-O 3.24Å; F48-L113 HydrophobicContact CE1-CD2 4.16Å; F48-L113 HydrophobicContact CE2-CB 4.42Å; F48-L113 HydrophobicContact CE2-CD2 4.39Å; F48-L113 HydrophobicContact CG-CB 4.26Å; F48-L113 HydrophobicContact CG-CD2 4.44Å; F48-L113 HydrophobicContact CZ-CD2 4.24Å; F48-Y137 WeakPolarHBondContact CE2-OH 3.27Å; F48-V141 HydrophobicContact CD1-CG1 3.48Å; F48-V141 VanDerWaalsContact CD1-CG1 3.48Å; F48-V141 HydrophobicContact CD2-CG1 4.07Å; F48-V141 HydrophobicContact CE1-CG1 3.45Å; F48-V141 VanDerWaalsContact CE1-CG1 3.45Å; F48-V141 HydrophobicContact CE1-CG2 4.32Å; F48-V141 HydrophobicContact CE2-CG1 4.04Å; F48-V141 HydrophobicContact CE2-CG2 4.39Å; F48-V141 HydrophobicContact CG-CG1 3.79Å; F48-V141 HydrophobicContact CZ-CG1 3.72Å; F48-V141 HydrophobicContact CZ-CG2 3.93Å
49E98.2Very high97.9Very high74 Ų7439.7 Ų39.735%0.34623%0.229SC..THydrogen-bonded Turntrans-46144.2179.7-175169.6178.100111.8G45 T46 G51 V145G45-E49 PolarHBondContact N-OE2 3.37Å; T46-E49 VanDerWaalsContact O-CB 3.27Å; T46-E49 WeakPolarHBondContact O-CB 3.4Å; T46-E49 PolarHBondContact O-N 2.93Å; T46-E49 PolarHBondContact OG1-N 3.34Å; E49-G51 PolarHBondContact O-N 2.96Å; E49-V145 WeakPolarHBondContact O-CG1 3.28Å
50D97.1Very high97.9Very high116 Ų11640.4 Ų40.462%0.6224%0.235SC*.THydrogen-bonded Turntrans63.3-4.3-172.8-57.4-40.1000116.1W149D50-W149 HydrophobicContact CB-CZ2 4.26Å; D50-W149 PolarHBondContact O-NE1 2.81Å
51G98Very high97.9Very high0 Ų044.9 Ų44.90%026%0.256CS..  trans-68.8142.7172.400000112.6F41 G42 F48 E49F41-G51 WeakPolarHBondContact CA-O 3.41Å; G42-G51 PolarHBondContact N-O 2.87Å; F48-G51 WeakPolarHBondContact O-CA 3.36Å; F48-G51 PolarHBondContact O-N 3.5Å; E49-G51 PolarHBondContact O-N 2.96Å
52T97.9Very high97.9Very high41 Ų4144.9 Ų44.925%0.25226%0.257SS..EExtended strand (participates in β ladder)trans-121.791.8177-57.40000109.8V39 F41 S148V39-T52 HydrophobicContact CG1-CG2 3.56Å; F41-T52 HydrophobicContact CD1-CG2 4.35Å; F41-T52 HydrophobicContact CE1-CG2 3.88Å; F41-T52 WeakPolarHBondContact CE1-OG1 3.44Å; T52-S148 PolarHBondContact N-OG 3.24Å; T52-S148 WeakPolarHBondContact O-CB 3.21Å
53F98.4Very high97.9Very high0 Ų044.6 Ų44.60%025%0.253CS..EExtended strand (participates in β ladder)trans-97122.6-170.2-52.4-68.2000111.7V39 I40 F48 L55 F72 M76 L113 I144 V145V39-F53 CarbonylContact C-O 3.52Å; V39-F53 VanDerWaalsContact CA-O 3.32Å; V39-F53 WeakPolarHBondContact CA-O 3.47Å; I40-F53 PolarHBondContact N-O 2.97Å; I40-F53 PolarHBondContact O-N 3.24Å; F48-F53 HydrophobicContact CB-CE2 4.08Å; F48-F53 HydrophobicContact CB-CZ 4.39Å; F48-F53 AromaticContact CD1-CE2 3.95Å; F48-F53 HydrophobicContact CD1-CE2 3.95Å; F48-F53 AromaticContact CD1-CZ 3.76Å; F48-F53 HydrophobicContact CD1-CZ 3.76Å; F48-F53 HydrophobicContact CG-CE2 4.48Å; F53-L55 WeakPolarHBondContact O-CD1 3.49Å; F53-F72 HydrophobicContact CB-CD1 3.94Å; F53-F72 HydrophobicContact CB-CE1 3.71Å; F53-F72 HydrophobicContact CG-CE1 4.46Å; F53-M76 HydrophobicContact CB-SD 4.32Å; F53-M76 HydrophobicContact CD1-CE 4.1Å; F53-M76 HydrophobicContact CD1-SD 3.45Å; F53-M76 WeakPolarHBondContact CD1-SD 3.36Å; F53-M76 HydrophobicContact CE1-CE 4.32Å; F53-M76 HydrophobicContact CE1-SD 3.96Å; F53-M76 HydrophobicContact CG-CE 4.22Å; F53-M76 HydrophobicContact CG-SD 3.94Å; F53-L113 HydrophobicContact CD2-CD1 4.16Å; F53-L113 HydrophobicContact CE2-CD1 4.36Å; F53-I144 HydrophobicContact CE1-CG2 4.06Å; F53-V145 HydrophobicContact CZ-CG2 3.98Å
54K98.2Very high97.9Very high66 Ų6644.7 Ų44.729%0.28725%0.254SS..EExtended strand (participates in β ladder)trans-86.4139.6177.8-65.2175.6177.4174.60110.6A38 V39 V73 S74 D151 G152A38-K54 CarbonylContact O-C 3.57Å; A38-K54 WeakPolarHBondContact O-CA 3.39Å; V39-K54 HydrophobicContact CG2-CG 4.46Å; K54-V73 HydrophobicContact CB-CB 4.2Å; K54-V73 PolarHBondContact O-N 3.39Å; K54-S74 PolarHBondContact N-OG 3.43Å; K54-S74 PolarHBondContact O-N 3.05Å; K54-D151 WeakPolarHBondContact CE-O 3.49Å; K54-D151 PolarHBondContact NZ-O 2.75Å; K54-G152 PolarHBondContact NZ-OXT 3.23Å
55L98.5Very high98Very high1 Ų144.7 Ų44.71%0.00525%0.25CC..EExtended strand (participates in β ladder)trans-128.8151.3177.1-55.392.9000110.9A38 I40 F53 V70 R71 F72 I87 I109A38-L55 HydrophobicContact CB-CB 4.31Å; A38-L55 PolarHBondContact N-O 3.28Å; A38-L55 PolarHBondContact O-N 3.03Å; I40-L55 HydrophobicContact CB-CD1 4.05Å; I40-L55 HydrophobicContact CD1-CD1 3.77Å; I40-L55 HydrophobicContact CD1-CD2 4.02Å; I40-L55 HydrophobicContact CG1-CD1 3.68Å; F53-L55 WeakPolarHBondContact O-CD1 3.49Å; L55-V70 HydrophobicContact CD2-CG1 3.88Å; L55-R71 CarbonylContact C-O 3.53Å; L55-R71 VanDerWaalsContact CA-O 3.26Å; L55-R71 WeakPolarHBondContact CA-O 3.21Å; L55-F72 HydrophobicContact CD1-CD1 4.28Å; L55-F72 HydrophobicContact CD1-CE1 4.04Å; L55-F72 HydrophobicContact CD2-CD1 4Å; L55-F72 HydrophobicContact CD2-CE1 3.79Å; L55-F72 HydrophobicContact CD2-CE2 4.36Å; L55-F72 HydrophobicContact CD2-CG 4.38Å; L55-F72 HydrophobicContact CD2-CZ 3.99Å; L55-F72 HydrophobicContact CG-CD1 3.73Å; L55-F72 HydrophobicContact CG-CE1 3.83Å; L55-F72 HydrophobicContact CG-CG 4.35Å; L55-I87 HydrophobicContact CD2-CD1 4.09Å; L55-I109 HydrophobicContact CD2-CD1 4.13Å; L55-I109 HydrophobicContact CD2-CG2 4.12Å
56L98.4Very high98.1Very high25 Ų2546.1 Ų46.113%0.13124%0.236CC..EExtended strand (participates in β ladder)trans-110.3133.3166-172.173.5000108.7W36 E58 V70 R71 V73W36-L56 WeakPolarHBondContact O-CA 2.74Å; L56-E58 HydrophobicContact CD2-CG 4.01Å; L56-E58 WeakPolarHBondContact CD2-OE1 3.26Å; L56-E58 HydrophobicContact CG-CG 4.14Å; L56-V70 WeakPolarHBondContact O-CA 3.37Å; L56-R71 HydrophobicContact CB-CG 4.28Å; L56-R71 VanDerWaalsContact CD2-NH2 3.3Å; L56-R71 PolarHBondContact N-O 2.94Å; L56-R71 PolarHBondContact O-N 3.07Å; L56-V73 HydrophobicContact CB-CG2 3.94Å
57I98.7Very high98.2Very high0 Ų047.5 Ų47.50%025%0.245CC..EExtended strand (participates in β ladder)trans-118.4124.1174.5-47.8172.6000108.6L35 W36 A38 F59 P68 T69 V70 V102 L106L35-I57 WeakPolarHBondContact CA-O 3.43Å; W36-I57 HydrophobicContact CB-CB 4.16Å; W36-I57 PolarHBondContact N-O 3.44Å; W36-I57 PolarHBondContact O-N 2.79Å; A38-I57 HydrophobicContact CB-CD1 4.1Å; I57-F59 HydrophobicContact CB-CE2 4Å; I57-F59 HydrophobicContact CB-CZ 4.32Å; I57-F59 HydrophobicContact CG2-CD2 4.11Å; I57-F59 HydrophobicContact CG2-CE1 4.08Å; I57-F59 HydrophobicContact CG2-CE2 3.4Å; I57-F59 HydrophobicContact CG2-CZ 3.37Å; I57-P68 HydrophobicContact CG2-CB 3.58Å; I57-P68 HydrophobicContact CG2-CG 3.91Å; I57-T69 WeakPolarHBondContact CA-O 3.23Å; I57-V70 HydrophobicContact CG1-CG1 4.14Å; I57-V70 HydrophobicContact CG1-CG2 4.32Å; I57-V70 HydrophobicContact CG2-CG2 4.06Å; I57-V102 HydrophobicContact CD1-CG1 4.28Å; I57-L106 HydrophobicContact CD1-CD2 4.13Å
58E98.7Very high98.2Very high81 Ų8145.7 Ų45.738%0.37923%0.233SC..EExtended strand (participates in β ladder)trans-114.5117.3-178.6-53-169.4-137.600109.8L35 L56 P68 T69L35-E58 HydrophobicContact CD2-CB 4.01Å; L35-E58 HydrophobicContact CD2-CG 3.6Å; L56-E58 HydrophobicContact CD2-CG 4.01Å; L56-E58 WeakPolarHBondContact CD2-OE1 3.26Å; L56-E58 HydrophobicContact CG-CG 4.14Å; E58-P68 CarbonylContact O-C 3.4Å; E58-P68 VanDerWaalsContact O-CA 3.28Å; E58-P68 WeakPolarHBondContact O-CA 3.48Å; E58-P68 VanDerWaalsContact O-CB 3.31Å; E58-P68 WeakPolarHBondContact O-CB 3.39Å; E58-T69 PolarHBondContact N-O 3.21Å; E58-T69 PolarHBondContact O-N 3.33Å
59F98.6Very high98.2Very high17 Ų1750 Ų508%0.07526%0.259CS..  trans-100.2154.3179-60.2-89.1000110.8L9 M34 W36 I57 Y63 P68 V102L9-F59 HydrophobicContact CD1-CB 4.1Å; L9-F59 HydrophobicContact CD1-CD2 4.39Å; L9-F59 HydrophobicContact CD1-CG 4.11Å; L9-F59 HydrophobicContact CD2-CD1 3.52Å; L9-F59 HydrophobicContact CD2-CD2 3.88Å; L9-F59 HydrophobicContact CD2-CE1 3.52Å; L9-F59 HydrophobicContact CD2-CE2 3.89Å; L9-F59 HydrophobicContact CD2-CG 3.71Å; L9-F59 HydrophobicContact CD2-CZ 3.71Å; M34-F59 HydrophobicContact CB-CB 4.38Å; M34-F59 WeakPolarHBondContact O-CD2 3.34Å; M34-F59 PolarHBondContact O-N 3.16Å; M34-F59 HydrophobicContact SD-CB 3.95Å; W36-F59 HydrophobicContact CB-CE2 4.21Å; W36-F59 AromaticContact CD1-CD2 3.78Å; W36-F59 AromaticContact CD1-CE2 3.42Å; W36-F59 VanDerWaalsContact CD1-CE2 3.42Å; W36-F59 HydrophobicContact CD2-CE2 4.11Å; W36-F59 HydrophobicContact CG-CD2 4.44Å; W36-F59 AromaticContact CG-CE2 3.69Å; W36-F59 HydrophobicContact CG-CE2 3.69Å; W36-F59 AromaticContact NE1-CE2 3.71Å; I57-F59 HydrophobicContact CB-CE2 4Å; I57-F59 HydrophobicContact CB-CZ 4.32Å; I57-F59 HydrophobicContact CG2-CD2 4.11Å; I57-F59 HydrophobicContact CG2-CE1 4.08Å; I57-F59 HydrophobicContact CG2-CE2 3.4Å; I57-F59 HydrophobicContact CG2-CZ 3.37Å; F59-Y63 HydrophobicContact CD1-CD1 4.04Å; F59-Y63 AromaticContact CD1-CD2 3.7Å; F59-Y63 HydrophobicContact CD1-CD2 3.7Å; F59-Y63 HydrophobicContact CD1-CE1 4.27Å; F59-Y63 HydrophobicContact CD1-CE2 4.02Å; F59-Y63 AromaticContact CD1-CG 3.75Å; F59-Y63 HydrophobicContact CD1-CG 3.75Å; F59-Y63 HydrophobicContact CE1-CD1 4.42Å; F59-Y63 HydrophobicContact CE1-CD2 4.07Å; F59-Y63 HydrophobicContact CE1-CE1 4.19Å; F59-Y63 AromaticContact CE1-CE2 3.89Å; F59-Y63 HydrophobicContact CE1-CE2 3.89Å; F59-Y63 HydrophobicContact CE1-CG 4.37Å; F59-Y63 AromaticContact CE1-CZ 3.97Å; F59-P68 HydrophobicContact CD1-CB 3.58Å; F59-P68 HydrophobicContact CD1-CG 4.13Å; F59-P68 HydrophobicContact CE1-CB 3.63Å; F59-P68 HydrophobicContact CE1-CG 3.74Å; F59-P68 HydrophobicContact CG-CB 4.15Å; F59-P68 HydrophobicContact CZ-CB 4.24Å; F59-P68 HydrophobicContact CZ-CG 4.38Å; F59-V102 HydrophobicContact CE1-CG2 4.42Å; F59-V102 HydrophobicContact CZ-CG2 3.85Å
60S98.2Very high98.2Very high48 Ų4846.8 Ų46.834%0.33625%0.245SC..  trans-113.5169.5168.474.50000110.9E62 Y63S60-E62 PolarHBondContact O-N 2.88Å; S60-E62 VanDerWaalsContact O-N 3.09Å; S60-E62 PolarHBondContact OG-N 2.96Å; S60-Y63 WeakPolarHBondContact O-CB 3.36Å; S60-Y63 PolarHBondContact O-N 2.86Å
61E97.9Very high98.3Very high95 Ų9545.3 Ų45.344%0.44423%0.231SC..THydrogen-bonded Turntrans-66.4-6.4173.3-66-70.6173.300112.8T3 R6 M34 Y63T3-E61 WeakPolarHBondContact CB-OE2 3.43Å; T3-E61 WeakPolarHBondContact CG2-OE2 3.45Å; T3-E61 PolarHBondContact OG1-OE2 3.08Å; R6-E61 IonicContact CZ-OE1 3.31Å; R6-E61 IonicContact NE-OE1 3.81Å; R6-E61 PolarHBondContact NE-OE1 3.36Å; R6-E61 IonicContact NH2-OE1 3.52Å; R6-E61 PolarHBondContact NH2-OE1 3.33Å; M34-E61 HydrophobicContact CE-CG 3.92Å; M34-E61 WeakPolarHBondContact CE-OE1 3.41Å; M34-E61 VanDerWaalsContact CE-OE2 3.31Å; M34-E61 WeakPolarHBondContact CE-OE2 3.49Å; E61-Y63 VanDerWaalsContact C-N 3.34Å
62E98.1Very high98.3Very high97 Ų9745.5 Ų45.545%0.45323%0.231SC..THydrogen-bonded Turntrans-85.6-5.1172.7-59.4-175.3-101.300113S60 N65 K66S60-E62 PolarHBondContact O-N 2.88Å; S60-E62 VanDerWaalsContact O-N 3.09Å; S60-E62 PolarHBondContact OG-N 2.96Å; E62-N65 WeakPolarHBondContact O-CA 3.26Å; E62-N65 VanDerWaalsContact O-CB 3.32Å; E62-N65 WeakPolarHBondContact O-CB 3.38Å; E62-N65 PolarHBondContact O-N 2.91Å; E62-K66 HydrophobicContact CB-CB 4.08Å; E62-K66 HydrophobicContact CB-CD 4.11Å; E62-K66 HydrophobicContact CB-CG 4.08Å; E62-K66 HydrophobicContact CG-CD 4.46Å; E62-K66 PolarHBondContact O-N 2.93Å; E62-K66 VanDerWaalsContact O-N 3.12Å; E62-K66 WeakPolarHBondContact OE1-CD 3.27Å; E62-K66 WeakPolarHBondContact OE1-CE 3.26Å; E62-K66 IonicContact OE1-NZ 2.75Å; E62-K66 PolarHBondContact OE1-NZ 3.11Å; E62-K66 WeakPolarHBondContact OE2-CD 3.39Å; E62-K66 WeakPolarHBondContact OE2-CE 3.46Å; E62-K66 IonicContact OE2-NZ 2.81Å; E62-K66 PolarHBondContact OE2-NZ 3.3Å
63Y98.4Very high98.3Very high5 Ų547.3 Ų47.32%0.0224%0.242CC..THydrogen-bonded Turntrans-64.8134.1174.8-174-106.8000111.1A5 R8 L9 D12 F59 S60 E61 W96 Y100A5-Y63 VanDerWaalsContact CA-O 3.3Å; A5-Y63 WeakPolarHBondContact CA-O 3.5Å; A5-Y63 VanDerWaalsContact CB-O 3.24Å; A5-Y63 WeakPolarHBondContact CB-O 3.34Å; R8-Y63 HydrophobicContact CB-CD1 4.43Å; R8-Y63 HydrophobicContact CB-CE1 4.42Å; R8-Y63 HydrophobicContact CG-CD1 3.83Å; R8-Y63 HydrophobicContact CG-CE1 3.44Å; R8-Y63 VanDerWaalsContact CG-CE1 3.44Å; L9-Y63 HydrophobicContact CD2-CD1 3.69Å; L9-Y63 HydrophobicContact CD2-CE1 3.59Å; L9-Y63 HydrophobicContact CG-CD1 3.87Å; L9-Y63 HydrophobicContact CG-CE1 4.12Å; D12-Y63 PolarHBondContact OD2-OH 3.25Å; F59-Y63 HydrophobicContact CD1-CD1 4.04Å; F59-Y63 AromaticContact CD1-CD2 3.7Å; F59-Y63 HydrophobicContact CD1-CD2 3.7Å; F59-Y63 HydrophobicContact CD1-CE1 4.27Å; F59-Y63 HydrophobicContact CD1-CE2 4.02Å; F59-Y63 AromaticContact CD1-CG 3.75Å; F59-Y63 HydrophobicContact CD1-CG 3.75Å; F59-Y63 HydrophobicContact CE1-CD1 4.42Å; F59-Y63 HydrophobicContact CE1-CD2 4.07Å; F59-Y63 HydrophobicContact CE1-CE1 4.19Å; F59-Y63 AromaticContact CE1-CE2 3.89Å; F59-Y63 HydrophobicContact CE1-CE2 3.89Å; F59-Y63 HydrophobicContact CE1-CG 4.37Å; F59-Y63 AromaticContact CE1-CZ 3.97Å; S60-Y63 WeakPolarHBondContact O-CB 3.36Å; S60-Y63 PolarHBondContact O-N 2.86Å; E61-Y63 VanDerWaalsContact C-N 3.34Å; Y63-W96 HydrophobicContact CD2-CZ2 4.25Å; Y63-W96 AromaticContact CE2-CH2 3.76Å; Y63-W96 HydrophobicContact CE2-CH2 3.76Å; Y63-W96 AromaticContact CE2-CZ2 3.73Å; Y63-W96 HydrophobicContact CE2-CZ2 3.73Å; Y63-Y100 PolarHBondContact OH-O 3.23Å
64P98.1Very high98.2Very high23 Ų2347.7 Ų47.715%0.14925%0.245CC..THydrogen-bonded Turncis-9610.77.539.9-38.2000114.9R8 K66 W96 P98R8-P64 HydrophobicContact CG-CB 4.36Å; R8-P64 HydrophobicContact CG-CG 4.23Å; R8-P64 VanDerWaalsContact NH1-CG 3.34Å; P64-K66 VanDerWaalsContact C-N 3.3Å; P64-K66 PolarHBondContact O-N 3.29Å; P64-W96 HydrophobicContact CB-CZ2 4.45Å; P64-W96 WeakPolarHBondContact O-CZ2 3.43Å; P64-W96 PolarHBondContact O-NE1 3.24Å; P64-P98 HydrophobicContact CB-CB 4.18Å; P64-P98 HydrophobicContact CG-CB 4.1Å; P64-P98 WeakPolarHBondContact O-CA 3.24Å; P64-P98 WeakPolarHBondContact O-CB 3.39Å
65N97.9Very high98.2Very high124 Ų12450.7 Ų50.766%0.66326%0.258SS*.THydrogen-bonded Turntrans-68.8-33.4179.7-62.8-29000111.7E62 W96E62-N65 WeakPolarHBondContact O-CA 3.26Å; E62-N65 VanDerWaalsContact O-CB 3.32Å; E62-N65 WeakPolarHBondContact O-CB 3.38Å; E62-N65 PolarHBondContact O-N 2.91Å; N65-W96 PolarHBondContact O-NE1 2.96Å
66K97.9Very high98.1Very high101 Ų10151.8 Ų51.844%0.43926%0.263SS..SBendtrans-107.2146.9167.3-70.7-170.2-179.5161.60111.3E62 P64E62-K66 HydrophobicContact CB-CB 4.08Å; E62-K66 HydrophobicContact CB-CD 4.11Å; E62-K66 HydrophobicContact CB-CG 4.08Å; E62-K66 HydrophobicContact CG-CD 4.46Å; E62-K66 PolarHBondContact O-N 2.93Å; E62-K66 VanDerWaalsContact O-N 3.12Å; E62-K66 WeakPolarHBondContact OE1-CD 3.27Å; E62-K66 WeakPolarHBondContact OE1-CE 3.26Å; E62-K66 IonicContact OE1-NZ 2.75Å; E62-K66 PolarHBondContact OE1-NZ 3.11Å; E62-K66 WeakPolarHBondContact OE2-CD 3.39Å; E62-K66 WeakPolarHBondContact OE2-CE 3.46Å; E62-K66 IonicContact OE2-NZ 2.81Å; E62-K66 PolarHBondContact OE2-NZ 3.3Å; P64-K66 VanDerWaalsContact C-N 3.3Å; P64-K66 PolarHBondContact O-N 3.29Å
67P98.3Very high98.1Very high40 Ų4051.5 Ų51.526%0.2626%0.261SS..PPolyproline II helixtrans-65.5154.2173.927.4-32.4000110.7L92 W96P67-L92 WeakPolarHBondContact CG-O 3.2Å; P67-W96 HydrophobicContact CB-CB 4.2Å; P67-W96 HydrophobicContact CB-CD2 3.49Å; P67-W96 VanDerWaalsContact CB-CD2 3.49Å; P67-W96 HydrophobicContact CB-CE3 3.62Å; P67-W96 HydrophobicContact CB-CG 3.75Å; P67-W96 HydrophobicContact CB-CZ3 4.21Å; P67-W96 HydrophobicContact CG-CB 4.15Å; P67-W96 HydrophobicContact CG-CD2 4.26Å; P67-W96 HydrophobicContact CG-CG 3.99Å
68P98.5Very high98.1Very high5 Ų551.5 Ų51.53%0.03226%0.261CS..PPolyproline II helixtrans-70.6160.616331.9-33.3000111.2I57 E58 F59 V70 I105I57-P68 HydrophobicContact CG2-CB 3.58Å; I57-P68 HydrophobicContact CG2-CG 3.91Å; E58-P68 CarbonylContact O-C 3.4Å; E58-P68 VanDerWaalsContact O-CA 3.28Å; E58-P68 WeakPolarHBondContact O-CA 3.48Å; E58-P68 VanDerWaalsContact O-CB 3.31Å; E58-P68 WeakPolarHBondContact O-CB 3.39Å; F59-P68 HydrophobicContact CD1-CB 3.58Å; F59-P68 HydrophobicContact CD1-CG 4.13Å; F59-P68 HydrophobicContact CE1-CB 3.63Å; F59-P68 HydrophobicContact CE1-CG 3.74Å; F59-P68 HydrophobicContact CG-CB 4.15Å; F59-P68 HydrophobicContact CZ-CB 4.24Å; F59-P68 HydrophobicContact CZ-CG 4.38Å; P68-V70 HydrophobicContact CG-CG2 4.35Å; P68-I105 HydrophobicContact CG-CD1 3.74Å
69T98.3Very high98.1Very high91 Ų9147.7 Ų47.756%0.55824%0.243SC*.EExtended strand (participates in β ladder)trans-85.4133.7163.8-55.20000108.9I57 E58I57-T69 WeakPolarHBondContact CA-O 3.23Å; E58-T69 PolarHBondContact N-O 3.21Å; E58-T69 PolarHBondContact O-N 3.33Å
70V98.5Very high98Very high7 Ų747 Ų474%0.04224%0.24CC..EExtended strand (participates in β ladder)trans-127.3134.4179.2-170.40000109.3L55 L56 I57 P68 I87 L92 I105 I109L55-V70 HydrophobicContact CD2-CG1 3.88Å; L56-V70 WeakPolarHBondContact O-CA 3.37Å; I57-V70 HydrophobicContact CG1-CG1 4.14Å; I57-V70 HydrophobicContact CG1-CG2 4.32Å; I57-V70 HydrophobicContact CG2-CG2 4.06Å; P68-V70 HydrophobicContact CG-CG2 4.35Å; V70-I87 HydrophobicContact CB-CD1 4.36Å; V70-I87 HydrophobicContact CG1-CD1 3.92Å; V70-L92 HydrophobicContact CB-CD1 4.01Å; V70-L92 HydrophobicContact CG2-CD1 3.9Å; V70-L92 HydrophobicContact CG2-CD2 4.11Å; V70-I105 HydrophobicContact CG2-CG2 4.12Å; V70-I109 HydrophobicContact CB-CD1 4.37Å; V70-I109 HydrophobicContact CG1-CD1 3.7Å
71R98.4Very high98Very high84 Ų8444.8 Ų44.832%0.31723%0.225SC..EExtended strand (participates in β ladder)trans-141.6148.817365-177.4-177.284.8-0.1111.7L55 L56 G85L55-R71 CarbonylContact C-O 3.53Å; L55-R71 VanDerWaalsContact CA-O 3.26Å; L55-R71 WeakPolarHBondContact CA-O 3.21Å; L56-R71 HydrophobicContact CB-CG 4.28Å; L56-R71 VanDerWaalsContact CD2-NH2 3.3Å; L56-R71 PolarHBondContact N-O 2.94Å; L56-R71 PolarHBondContact O-N 3.07Å; R71-G85 CarbonylContact C-O 3.44Å; R71-G85 VanDerWaalsContact CA-O 3.24Å; R71-G85 WeakPolarHBondContact CA-O 3.43Å
72F98.4Very high98Very high4 Ų445.4 Ų45.42%0.01822%0.224CC..EExtended strand (participates in β ladder)trans-69.1135.7165-73.3-82.6000110.2F53 L55 M76 V81 G85 I87 I109 L113F53-F72 HydrophobicContact CB-CD1 3.94Å; F53-F72 HydrophobicContact CB-CE1 3.71Å; F53-F72 HydrophobicContact CG-CE1 4.46Å; L55-F72 HydrophobicContact CD1-CD1 4.28Å; L55-F72 HydrophobicContact CD1-CE1 4.04Å; L55-F72 HydrophobicContact CD2-CD1 4Å; L55-F72 HydrophobicContact CD2-CE1 3.79Å; L55-F72 HydrophobicContact CD2-CE2 4.36Å; L55-F72 HydrophobicContact CD2-CG 4.38Å; L55-F72 HydrophobicContact CD2-CZ 3.99Å; L55-F72 HydrophobicContact CG-CD1 3.73Å; L55-F72 HydrophobicContact CG-CE1 3.83Å; L55-F72 HydrophobicContact CG-CG 4.35Å; F72-M76 HydrophobicContact CB-CG 3.52Å; F72-M76 HydrophobicContact CD1-CE 4.31Å; F72-M76 HydrophobicContact CD1-CG 3.79Å; F72-M76 HydrophobicContact CD1-SD 3.79Å; F72-M76 HydrophobicContact CD2-CG 3.74Å; F72-M76 HydrophobicContact CE1-CE 4.03Å; F72-M76 HydrophobicContact CE1-CG 4.42Å; F72-M76 HydrophobicContact CE1-SD 4.08Å; F72-M76 HydrophobicContact CE2-CE 4.37Å; F72-M76 HydrophobicContact CE2-CG 4.37Å; F72-M76 HydrophobicContact CG-CG 3.4Å; F72-M76 VanDerWaalsContact CG-CG 3.4Å; F72-M76 HydrophobicContact CG-SD 4.06Å; F72-M76 HydrophobicContact CZ-CE 4.06Å; F72-V81 HydrophobicContact CD2-CG1 3.88Å; F72-V81 HydrophobicContact CD2-CG2 3.94Å; F72-V81 HydrophobicContact CE2-CG2 3.74Å; F72-G85 PolarHBondContact N-O 3.29Å; F72-I87 HydrophobicContact CD2-CD1 3.81Å; F72-I87 HydrophobicContact CD2-CG1 3.85Å; F72-I87 HydrophobicContact CE2-CD1 3.56Å; F72-I87 HydrophobicContact CE2-CG1 3.88Å; F72-I87 HydrophobicContact CZ-CD1 4.39Å; F72-I109 HydrophobicContact CE2-CG2 4.08Å; F72-I109 HydrophobicContact CZ-CG2 3.69Å; F72-L113 HydrophobicContact CZ-CD2 4.47Å
73V97.7Very high97.9Very high80 Ų8046.3 Ų46.349%0.48525%0.248SC..SBendtrans-90.6-40.1167.2178.70000109.2K54 L56K54-V73 HydrophobicContact CB-CB 4.2Å; K54-V73 PolarHBondContact O-N 3.39Å; L56-V73 HydrophobicContact CB-CG2 3.94Å
74S97.3Very high97.8Very high7 Ų751 Ų515%0.04927%0.273CS..SBendtrans-59.1144.9168.5-61.50000110.1K54 M76K54-S74 PolarHBondContact N-OG 3.43Å; K54-S74 PolarHBondContact O-N 3.05Å; S74-M76 PolarHBondContact O-N 3.09Å
75K96.8Very high97.7Very high129 Ų12950.2 Ų50.256%0.56127%0.269SS*.  trans-59.8139.8169.7-168.4-179.2-178.8-177.80109I144 Q147K75-I144 HydrophobicContact CB-CD1 4.26Å; K75-I144 HydrophobicContact CD-CD1 3.71Å; K75-I144 HydrophobicContact CG-CD1 3.82Å; K75-I144 WeakPolarHBondContact O-CG2 3.39Å; K75-Q147 VanDerWaalsContact CD-OE1 3.23Å
76M98.1Very high97.7Very high25 Ų2545.9 Ų45.912%0.12325%0.249CC..  trans-128.5149.1-179.3-66.8-54.9-69.900112.4F48 F53 F72 S74 V81 L113 I144F48-M76 HydrophobicContact CD1-CE 4.36Å; F48-M76 HydrophobicContact CE1-CE 3.93Å; F53-M76 HydrophobicContact CB-SD 4.32Å; F53-M76 HydrophobicContact CD1-CE 4.1Å; F53-M76 HydrophobicContact CD1-SD 3.45Å; F53-M76 WeakPolarHBondContact CD1-SD 3.36Å; F53-M76 HydrophobicContact CE1-CE 4.32Å; F53-M76 HydrophobicContact CE1-SD 3.96Å; F53-M76 HydrophobicContact CG-CE 4.22Å; F53-M76 HydrophobicContact CG-SD 3.94Å; F72-M76 HydrophobicContact CB-CG 3.52Å; F72-M76 HydrophobicContact CD1-CE 4.31Å; F72-M76 HydrophobicContact CD1-CG 3.79Å; F72-M76 HydrophobicContact CD1-SD 3.79Å; F72-M76 HydrophobicContact CD2-CG 3.74Å; F72-M76 HydrophobicContact CE1-CE 4.03Å; F72-M76 HydrophobicContact CE1-CG 4.42Å; F72-M76 HydrophobicContact CE1-SD 4.08Å; F72-M76 HydrophobicContact CE2-CE 4.37Å; F72-M76 HydrophobicContact CE2-CG 4.37Å; F72-M76 HydrophobicContact CG-CG 3.4Å; F72-M76 VanDerWaalsContact CG-CG 3.4Å; F72-M76 HydrophobicContact CG-SD 4.06Å; F72-M76 HydrophobicContact CZ-CE 4.06Å; S74-M76 PolarHBondContact O-N 3.09Å; M76-V81 HydrophobicContact CB-CB 4.28Å; M76-V81 HydrophobicContact CB-CG1 3.77Å; M76-V81 HydrophobicContact CG-CG1 4.18Å; M76-L113 HydrophobicContact CE-CD2 3.88Å; M76-I144 HydrophobicContact SD-CG2 4.46Å
77F98.1Very high97.7Very high19 Ų1941.7 Ų41.78%0.08323%0.231CC..  trans-130.487.1167.5-169.4-104.2000109.5Q125 A126 L129 Y137 R140 V141 I144F77-Q125 HydrophobicContact CE2-CG 4.44Å; F77-Q125 HydrophobicContact CZ-CG 4.33Å; F77-A126 HydrophobicContact CD1-CB 4.24Å; F77-A126 HydrophobicContact CD2-CB 4.36Å; F77-A126 HydrophobicContact CE1-CB 3.86Å; F77-A126 HydrophobicContact CE2-CB 3.99Å; F77-A126 HydrophobicContact CG-CB 4.47Å; F77-A126 VanDerWaalsContact CZ-CA 3.49Å; F77-A126 HydrophobicContact CZ-CB 3.71Å; F77-L129 HydrophobicContact CE1-CD1 4.21Å; F77-L129 HydrophobicContact CZ-CD1 3.91Å; F77-Y137 HydrophobicContact CD1-CD2 4.21Å; F77-Y137 HydrophobicContact CD1-CE2 4.17Å; F77-Y137 AromaticContact CE1-CD2 3.8Å; F77-Y137 HydrophobicContact CE1-CD2 3.8Å; F77-Y137 HydrophobicContact CE1-CE2 4.13Å; F77-R140 HydrophobicContact CD1-CB 3.63Å; F77-R140 HydrophobicContact CE1-CB 3.74Å; F77-R140 HydrophobicContact CE1-CG 4.38Å; F77-R140 HydrophobicContact CG-CB 4.23Å; F77-R140 HydrophobicContact CZ-CB 4.43Å; F77-V141 HydrophobicContact CD1-CG2 4.23Å; F77-I144 HydrophobicContact CB-CG1 3.82Å
78H98.3Very high97.5Very high0 Ų041.1 Ų41.10%023%0.228CC..  trans-143.7140.3-174-175.7-91000110.8F48 N80 V81 L112 N123F48-H78 AromaticContact CE2-CD2 3.82Å; F48-H78 HydrophobicContact CZ-CB 4.18Å; F48-H78 AromaticContact CZ-CD2 3.64Å; H78-N80 PolarHBondContact CE1-OD1 2.9Å; H78-N80 PolarHBondContact ND1-N 3.35Å; H78-N80 PolarHBondContact O-N 2.94Å; H78-N80 VanDerWaalsContact O-N 3.12Å; H78-V81 HydrophobicContact CB-CB 4.08Å; H78-V81 HydrophobicContact CB-CG2 3.82Å; H78-V81 PolarHBondContact O-N 2.99Å; H78-V81 VanDerWaalsContact O-N 3.13Å; H78-L112 PolarHBondContact CE1-O 3.29Å; H78-L112 PolarHBondContact NE2-O 2.95Å; H78-N123 WeakPolarHBondContact O-CB 3.46Å
79P97.9Very high97.2Very high0 Ų041.8 Ų41.80%023%0.231CC..THydrogen-bonded Turntrans-52.7-34.5-178.9-30.838.3000114.8P116 P121 A122 N123 A126 A127P79-P116 HydrophobicContact CB-CB 4.23Å; P79-P116 HydrophobicContact CG-CB 3.82Å; P79-P116 HydrophobicContact CG-CG 4.5Å; P79-P121 CarbonylContact O-C 3.58Å; P79-P121 VanDerWaalsContact O-CA 3.32Å; P79-P121 WeakPolarHBondContact O-CA 3.34Å; P79-A122 PolarHBondContact O-N 2.97Å; P79-N123 PolarHBondContact O-N 3.29Å; P79-A126 HydrophobicContact CG-CB 4.27Å; P79-A127 HydrophobicContact CB-CB 4.08Å
80N97.8Very high97Very high2 Ų240.2 Ų40.21%0.01122%0.219CC..THydrogen-bonded Turntrans-102.313.9-177.2-53.6102000114.7H78 C88 L112 N117H78-N80 PolarHBondContact CE1-OD1 2.9Å; H78-N80 PolarHBondContact ND1-N 3.35Å; H78-N80 PolarHBondContact O-N 2.94Å; H78-N80 VanDerWaalsContact O-N 3.12Å; N80-C88 PolarHBondContact O-N 2.82Å; N80-L112 HydrophobicContact CB-CD1 4.12Å; N80-L112 HydrophobicContact CB-CD2 3.94Å; N80-L112 HydrophobicContact CB-CG 4.31Å; N80-N117 PolarHBondContact ND2-O 2.94Å; N80-N117 PolarHBondContact OD1-N 2.78Å; N80-N117 PolarHBondContact OD1-O 3.34Å
81V98.1Very high96.8Very high3 Ų340.5 Ų40.52%0.01822%0.22CC..BIsolated β-bridgetrans-117.9127.5176.3-177.60000109.9F72 M76 H78 N123F72-V81 HydrophobicContact CD2-CG1 3.88Å; F72-V81 HydrophobicContact CD2-CG2 3.94Å; F72-V81 HydrophobicContact CE2-CG2 3.74Å; M76-V81 HydrophobicContact CB-CB 4.28Å; M76-V81 HydrophobicContact CB-CG1 3.77Å; M76-V81 HydrophobicContact CG-CG1 4.18Å; H78-V81 HydrophobicContact CB-CB 4.08Å; H78-V81 HydrophobicContact CB-CG2 3.82Å; H78-V81 PolarHBondContact O-N 2.99Å; H78-V81 VanDerWaalsContact O-N 3.13Å; V81-N123 WeakPolarHBondContact O-CB 3.39Å
82Y97.4Very high96.6Very high108 Ų10837.4 Ų37.442%0.42421%0.21SC..  trans-73.7165176.6-70.3-79.4000111.6D84 G85 S86 C88 A122Y82-D84 WeakPolarHBondContact CB-OD1 3.4Å; Y82-D84 PolarHBondContact O-N 3.05Å; Y82-G85 PolarHBondContact O-N 3.06Å; Y82-S86 WeakPolarHBondContact CD2-O 3.34Å; Y82-S86 PolarHBondContact N-O 3.31Å; Y82-C88 HydrophobicContact CE2-CB 4.03Å; Y82-A122 HydrophobicContact CD1-CB 3.74Å; Y82-A122 HydrophobicContact CD2-CB 3.69Å; Y82-A122 HydrophobicContact CE1-CB 3.66Å; Y82-A122 HydrophobicContact CE2-CB 3.62Å; Y82-A122 HydrophobicContact CG-CB 3.75Å
83A94.9Very high96.3Very high116 Ų11642.1 Ų42.196%0.95923%0.232SC*.THydrogen-bonded Turntrans-63.5-24.5-179.300000113.9G85A83-G85 VanDerWaalsContact C-N 3.28Å
84D96.2Very high96Very high103 Ų10344.6 Ų44.655%0.55124%0.242SC*.THydrogen-bonded Turntrans-84.70.617569.8-20.1000113.3Y82 S86Y82-D84 WeakPolarHBondContact CB-OD1 3.4Å; Y82-D84 PolarHBondContact O-N 3.05Å; D84-S86 VanDerWaalsContact C-N 3.34Å; D84-S86 VanDerWaalsContact CG-OG 3.27Å; D84-S86 VanDerWaalsContact OD1-CB 3.23Å; D84-S86 WeakPolarHBondContact OD1-CB 3.4Å; D84-S86 PolarHBondContact OD1-N 3.22Å; D84-S86 PolarHBondContact OD1-OG 3.42Å; D84-S86 PolarHBondContact OD2-OG 2.9Å
85G97.6Very high96Very high6 Ų651.9 Ų51.96%0.06227%0.269CS..SBendtrans87.9-5.9-177.800000114.5R71 F72 Y82 A83R71-G85 CarbonylContact C-O 3.44Å; R71-G85 VanDerWaalsContact CA-O 3.24Å; R71-G85 WeakPolarHBondContact CA-O 3.43Å; F72-G85 PolarHBondContact N-O 3.29Å; Y82-G85 PolarHBondContact O-N 3.06Å; A83-G85 VanDerWaalsContact C-N 3.28Å
86S97.4Very high96Very high33 Ų3347.4 Ų47.423%0.23125%0.249CC..BIsolated β-bridgetrans-60.6143.5176.6-64.20000110.9Y82 D84Y82-S86 WeakPolarHBondContact CD2-O 3.34Å; Y82-S86 PolarHBondContact N-O 3.31Å; D84-S86 VanDerWaalsContact C-N 3.34Å; D84-S86 VanDerWaalsContact CG-OG 3.27Å; D84-S86 VanDerWaalsContact OD1-CB 3.23Å; D84-S86 WeakPolarHBondContact OD1-CB 3.4Å; D84-S86 PolarHBondContact OD1-N 3.22Å; D84-S86 PolarHBondContact OD1-OG 3.42Å; D84-S86 PolarHBondContact OD2-OG 2.9Å
87I96.9Very high96Very high13 Ų1348 Ų487%0.06726%0.255CS..BIsolated β-bridgetrans-107.6127.4-172.8-52174.4000110.2L55 V70 F72 L89 I109 L112L55-I87 HydrophobicContact CD2-CD1 4.09Å; V70-I87 HydrophobicContact CB-CD1 4.36Å; V70-I87 HydrophobicContact CG1-CD1 3.92Å; F72-I87 HydrophobicContact CD2-CD1 3.81Å; F72-I87 HydrophobicContact CD2-CG1 3.85Å; F72-I87 HydrophobicContact CE2-CD1 3.56Å; F72-I87 HydrophobicContact CE2-CG1 3.88Å; F72-I87 HydrophobicContact CZ-CD1 4.39Å; I87-L89 HydrophobicContact CG2-CB 3.98Å; I87-L89 PolarHBondContact O-N 3.01Å; I87-I109 HydrophobicContact CD1-CD1 3.81Å; I87-I109 HydrophobicContact CD1-CG1 4.09Å; I87-I109 HydrophobicContact CD1-CG2 3.93Å; I87-L112 HydrophobicContact CG2-CD2 3.81Å
88C94.4Very high96Very high28 Ų2849.8 Ų49.819%0.18927%0.268CS..  trans-87.990.5169.6-169.20000109.6N80 Y82 A122N80-C88 PolarHBondContact O-N 2.82Å; Y82-C88 HydrophobicContact CE2-CB 4.03Å; C88-A122 HydrophobicContact CB-CB 4.05Å
89L93.9Very high95.9Very high19 Ų1955 Ų5510%0.09930%0.3CS..  trans-133.1127.3178.3-175.660.9000109.6I87 I91 L92 I109 L112I87-L89 HydrophobicContact CG2-CB 3.98Å; I87-L89 PolarHBondContact O-N 3.01Å; L89-I91 VanDerWaalsContact C-N 3.33Å; L89-I91 HydrophobicContact CD2-CD1 4.13Å; L89-I91 HydrophobicContact CD2-CG1 3.71Å; L89-I91 HydrophobicContact CG-CG1 3.81Å; L89-I91 PolarHBondContact O-N 3.45Å; L89-L92 HydrophobicContact CB-CD1 4.27Å; L89-L92 HydrophobicContact CB-CG 4.4Å; L89-L92 HydrophobicContact CD2-CD1 4.36Å; L89-L92 HydrophobicContact CD2-CG 4.37Å; L89-L92 PolarHBondContact O-N 2.74Å; L89-I109 HydrophobicContact CD2-CG1 3.96Å; L89-L112 HydrophobicContact CD1-CD2 4.28Å
90D92.2Very high95.9Very high59 Ų5958.2 Ų58.232%0.31631%0.313SS..G310 helixtrans-62.8-35.7-171.564.3-15.6000113.3L92 Q93 N94 R95D90-L92 PolarHBondContact O-N 2.9Å; D90-Q93 CarbonylContact O-C 2.89Å; D90-Q93 WeakPolarHBondContact O-CA 3.5Å; D90-Q93 PolarHBondContact O-N 3.06Å; D90-N94 PolarHBondContact O-N 2.85Å; D90-R95 HydrophobicContact CB-CB 4.35Å; D90-R95 HydrophobicContact CB-CG 4.15Å; D90-R95 PolarHBondContact O-N 2.9Å; D90-R95 WeakPolarHBondContact OD2-CD 3.34Å; D90-R95 IonicContact OD2-CZ 2.65Å; D90-R95 IonicContact OD2-NE 3.34Å; D90-R95 PolarHBondContact OD2-NE 3.13Å; D90-R95 IonicContact OD2-NH1 3.39Å; D90-R95 PolarHBondContact OD2-NH1 3.02Å
91I94.6Very high95.9Very high13 Ų1358.5 Ų58.57%0.06731%0.314CS..G310 helixtrans-64.8-24.2175.871.4162.5000112.1L89 Q93 W96 Y100 S108L89-I91 VanDerWaalsContact C-N 3.33Å; L89-I91 HydrophobicContact CD2-CD1 4.13Å; L89-I91 HydrophobicContact CD2-CG1 3.71Å; L89-I91 HydrophobicContact CG-CG1 3.81Å; L89-I91 PolarHBondContact O-N 3.45Å; I91-Q93 VanDerWaalsContact C-N 3.26Å; I91-W96 WeakPolarHBondContact O-CA 3.41Å; I91-W96 VanDerWaalsContact O-CB 3.28Å; I91-W96 WeakPolarHBondContact O-CB 3.46Å; I91-W96 VanDerWaalsContact O-CE3 3.27Å; I91-W96 PolarHBondContact O-N 3.49Å; I91-Y100 HydrophobicContact CB-CE2 4.01Å; I91-Y100 HydrophobicContact CG2-CE2 4.16Å; I91-S108 WeakPolarHBondContact CD1-OG 3.42Å
92L94.8Very high95.9Very high19 Ų1958.3 Ų58.310%0.09931%0.314CS..G310 helixtrans-86.72.3174.1-63.2178000112.7P67 V70 L89 D90 I105P67-L92 WeakPolarHBondContact CG-O 3.2Å; V70-L92 HydrophobicContact CB-CD1 4.01Å; V70-L92 HydrophobicContact CG2-CD1 3.9Å; V70-L92 HydrophobicContact CG2-CD2 4.11Å; L89-L92 HydrophobicContact CB-CD1 4.27Å; L89-L92 HydrophobicContact CB-CG 4.4Å; L89-L92 HydrophobicContact CD2-CD1 4.36Å; L89-L92 HydrophobicContact CD2-CG 4.37Å; L89-L92 PolarHBondContact O-N 2.74Å; D90-L92 PolarHBondContact O-N 2.9Å; L92-I105 HydrophobicContact CD2-CG1 4.46Å; L92-I105 HydrophobicContact CD2-CG2 4.12Å
93Q92Very high95.9Very high103 Ų10353.7 Ų53.748%0.48130%0.297SS..THydrogen-bonded Turntrans-130.1-113.7-175.2-60.2178.423.100110D90 I91 R95 W96D90-Q93 CarbonylContact O-C 2.89Å; D90-Q93 WeakPolarHBondContact O-CA 3.5Å; D90-Q93 PolarHBondContact O-N 3.06Å; I91-Q93 VanDerWaalsContact C-N 3.26Å; Q93-R95 VanDerWaalsContact C-N 3.34Å; Q93-R95 PolarHBondContact O-N 2.86Å; Q93-W96 PolarHBondContact O-N 3.5Å
94N92.3Very high96.1Very high131 Ų13149.6 Ų49.670%0.70126%0.261SS*.THydrogen-bonded Turntrans-78.3-13.9-172.461.8-45.4000114.1D90D90-N94 PolarHBondContact O-N 2.85Å
95R95.4Very high96.2Very high161 Ų16144.7 Ų44.761%0.60824%0.235SC*.THydrogen-bonded Turntrans-105.115.1175.2-60.3-157.6-173.6172.9-7.8113.5D90 Q93 S97D90-R95 HydrophobicContact CB-CB 4.35Å; D90-R95 HydrophobicContact CB-CG 4.15Å; D90-R95 PolarHBondContact O-N 2.9Å; D90-R95 WeakPolarHBondContact OD2-CD 3.34Å; D90-R95 IonicContact OD2-CZ 2.65Å; D90-R95 IonicContact OD2-NE 3.34Å; D90-R95 PolarHBondContact OD2-NE 3.13Å; D90-R95 IonicContact OD2-NH1 3.39Å; D90-R95 PolarHBondContact OD2-NH1 3.02Å; Q93-R95 VanDerWaalsContact C-N 3.34Å; Q93-R95 PolarHBondContact O-N 2.86Å; R95-S97 PolarHBondContact O-N 3.03Å
96W97.8Very high96.2Very high35 Ų3544.4 Ų44.413%0.13323%0.232CC..  trans-60.1138174176.8-106000111.5Y63 P64 N65 P67 I91 Q93 Y100 I105Y63-W96 HydrophobicContact CD2-CZ2 4.25Å; Y63-W96 AromaticContact CE2-CH2 3.76Å; Y63-W96 HydrophobicContact CE2-CH2 3.76Å; Y63-W96 AromaticContact CE2-CZ2 3.73Å; Y63-W96 HydrophobicContact CE2-CZ2 3.73Å; P64-W96 HydrophobicContact CB-CZ2 4.45Å; P64-W96 WeakPolarHBondContact O-CZ2 3.43Å; P64-W96 PolarHBondContact O-NE1 3.24Å; N65-W96 PolarHBondContact O-NE1 2.96Å; P67-W96 HydrophobicContact CB-CB 4.2Å; P67-W96 HydrophobicContact CB-CD2 3.49Å; P67-W96 VanDerWaalsContact CB-CD2 3.49Å; P67-W96 HydrophobicContact CB-CE3 3.62Å; P67-W96 HydrophobicContact CB-CG 3.75Å; P67-W96 HydrophobicContact CB-CZ3 4.21Å; P67-W96 HydrophobicContact CG-CB 4.15Å; P67-W96 HydrophobicContact CG-CD2 4.26Å; P67-W96 HydrophobicContact CG-CG 3.99Å; I91-W96 WeakPolarHBondContact O-CA 3.41Å; I91-W96 VanDerWaalsContact O-CB 3.28Å; I91-W96 WeakPolarHBondContact O-CB 3.46Å; I91-W96 VanDerWaalsContact O-CE3 3.27Å; I91-W96 PolarHBondContact O-N 3.49Å; Q93-W96 PolarHBondContact O-N 3.5Å; W96-Y100 HydrophobicContact CD2-CD2 4.5Å; W96-Y100 AromaticContact CE3-CD2 3.88Å; W96-Y100 HydrophobicContact CE3-CD2 3.88Å; W96-Y100 HydrophobicContact CZ3-CD2 4.09Å; W96-Y100 HydrophobicContact CZ3-CG 4.26Å; W96-I105 HydrophobicContact CH2-CD1 4.01Å; W96-I105 HydrophobicContact CZ3-CD1 3.85Å; W96-I105 HydrophobicContact CZ3-CG1 4.13Å
97S97.8Very high96.2Very high36 Ų3645.1 Ų45.125%0.25224%0.235SC..  trans-133.6138.2171.6173.40000109.1R95 T99 Y100R95-S97 PolarHBondContact O-N 3.03Å; S97-T99 WeakPolarHBondContact CB-OG1 3.32Å; S97-T99 PolarHBondContact O-N 3.47Å; S97-T99 PolarHBondContact OG-N 2.91Å; S97-T99 PolarHBondContact OG-OG1 2.85Å; S97-Y100 VanDerWaalsContact O-CD2 3.25Å; S97-Y100 WeakPolarHBondContact O-CD2 3.47Å; S97-Y100 PolarHBondContact O-N 2.98Å
98P97.5Very high96.3Very high57 Ų5746.3 Ų46.337%0.3724%0.244SC..THydrogen-bonded Turntrans-60.1-8.5175.1-23.333.9000114.8R8 P64 Y100R8-P98 PolarHBondContact NH1-O 3.31Å; P64-P98 HydrophobicContact CB-CB 4.18Å; P64-P98 HydrophobicContact CG-CB 4.1Å; P64-P98 WeakPolarHBondContact O-CA 3.24Å; P64-P98 WeakPolarHBondContact O-CB 3.39Å; P98-Y100 VanDerWaalsContact C-N 3.34Å
99T97.5Very high96.4Very high109 Ų10945 Ų4567%0.66924%0.236SC*.THydrogen-bonded Turntrans-72.6-24.5172.956.60000113.1S97S97-T99 WeakPolarHBondContact CB-OG1 3.32Å; S97-T99 PolarHBondContact O-N 3.47Å; S97-T99 PolarHBondContact OG-N 2.91Å; S97-T99 PolarHBondContact OG-OG1 2.85Å
100Y98.1Very high96.6Very high68 Ų6845.5 Ų45.527%0.26724%0.238SC..  trans-70138.3175.2-63.5-59.8000110.6R8 Y63 I91 W96 S97 P98 S104R8-Y100 PolarHBondContact NH2-O 3.01Å; Y63-Y100 PolarHBondContact OH-O 3.23Å; I91-Y100 HydrophobicContact CB-CE2 4.01Å; I91-Y100 HydrophobicContact CG2-CE2 4.16Å; W96-Y100 HydrophobicContact CD2-CD2 4.5Å; W96-Y100 AromaticContact CE3-CD2 3.88Å; W96-Y100 HydrophobicContact CE3-CD2 3.88Å; W96-Y100 HydrophobicContact CZ3-CD2 4.09Å; W96-Y100 HydrophobicContact CZ3-CG 4.26Å; S97-Y100 VanDerWaalsContact O-CD2 3.25Å; S97-Y100 WeakPolarHBondContact O-CD2 3.47Å; S97-Y100 PolarHBondContact O-N 2.98Å; P98-Y100 VanDerWaalsContact C-N 3.34Å; Y100-S104 WeakPolarHBondContact CA-OG 3.35Å
101D97.8Very high96.8Very high8 Ų845.7 Ų45.74%0.04324%0.244CC..  trans-117.7176.2172.160.717.5000111.3D12 R15 S103 S104 I105D12-D101 HydrophobicContact CB-CB 4.45Å; D12-D101 VanDerWaalsContact OD2-CA 3.32Å; D12-D101 WeakPolarHBondContact OD2-CA 3.3Å; D12-D101 WeakPolarHBondContact OD2-CB 3.4Å; R15-D101 VanDerWaalsContact CD-OD2 3.27Å; R15-D101 WeakPolarHBondContact CD-OD2 3.33Å; R15-D101 IonicContact CZ-OD2 3.9Å; R15-D101 VanDerWaalsContact CZ-OD2 3.31Å; R15-D101 IonicContact NE-OD2 3.22Å; R15-D101 IonicContact NH1-OD2 3.5Å; R15-D101 PolarHBondContact NH1-OD2 2.88Å; D101-S103 VanDerWaalsContact C-N 3.26Å; D101-S103 PolarHBondContact O-N 3.4Å; D101-S103 PolarHBondContact OD1-N 3.33Å; D101-S104 PolarHBondContact N-OG 3.39Å; D101-S104 PolarHBondContact O-N 3.46Å; D101-S104 PolarHBondContact O-OG 3Å; D101-S104 WeakPolarHBondContact OD1-CB 3.11Å; D101-S104 PolarHBondContact OD1-N 2.87Å; D101-S104 PolarHBondContact OD1-OG 3.18Å; D101-S104 VanDerWaalsContact OD1-OG 3.13Å; D101-I105 WeakPolarHBondContact O-CG1 3.23Å; D101-I105 PolarHBondContact O-N 3.31Å
102V98.3Very high96.9Very high0 Ų045.9 Ų45.90%024%0.244CC..Hα-helixtrans-55-42.5-179.5-179.60000111.8D12 L16 W36 I57 F59 I105 L106D12-V102 HydrophobicContact CB-CB 4.42Å; D12-V102 HydrophobicContact CB-CG2 3.87Å; D12-V102 PolarHBondContact OD2-N 2.83Å; L16-V102 HydrophobicContact CD2-CG1 3.97Å; W36-V102 HydrophobicContact CE3-CG1 4Å; W36-V102 HydrophobicContact CE3-CG2 4.3Å; W36-V102 HydrophobicContact CH2-CB 4.46Å; W36-V102 HydrophobicContact CH2-CG2 3.79Å; W36-V102 HydrophobicContact CZ2-CG2 4.33Å; W36-V102 HydrophobicContact CZ3-CB 4.14Å; W36-V102 HydrophobicContact CZ3-CG1 3.75Å; W36-V102 HydrophobicContact CZ3-CG2 3.82Å; I57-V102 HydrophobicContact CD1-CG1 4.28Å; F59-V102 HydrophobicContact CE1-CG2 4.42Å; F59-V102 HydrophobicContact CZ-CG2 3.85Å; V102-I105 PolarHBondContact O-N 2.85Å; V102-L106 HydrophobicContact CG1-CD1 3.99Å; V102-L106 HydrophobicContact CG1-CG 4.32Å; V102-L106 WeakPolarHBondContact O-CG 3.2Å; V102-L106 PolarHBondContact O-N 2.9Å
103S97.6Very high97Very high10 Ų1045.1 Ų45.17%0.0724%0.241CC..Hα-helixtrans-59-51178.5-58.60000111.2L16 D101 I105 L106 T107L16-S103 WeakPolarHBondContact CD1-OG 3.38Å; D101-S103 VanDerWaalsContact C-N 3.26Å; D101-S103 PolarHBondContact O-N 3.4Å; D101-S103 PolarHBondContact OD1-N 3.33Å; S103-I105 VanDerWaalsContact C-N 3.33Å; S103-I105 PolarHBondContact O-N 3.21Å; S103-L106 PolarHBondContact O-N 3Å; S103-T107 PolarHBondContact O-N 3.29Å; S103-T107 PolarHBondContact O-OG1 3Å; S103-T107 VanDerWaalsContact O-OG1 3.07Å
104S97.3Very high97.1Very high31 Ų3144.4 Ų44.422%0.21724%0.24CC..Hα-helixtrans-62.5-37.4178.764.40000113Y100 D101 S108Y100-S104 WeakPolarHBondContact CA-OG 3.35Å; D101-S104 PolarHBondContact N-OG 3.39Å; D101-S104 PolarHBondContact O-N 3.46Å; D101-S104 PolarHBondContact O-OG 3Å; D101-S104 WeakPolarHBondContact OD1-CB 3.11Å; D101-S104 PolarHBondContact OD1-N 2.87Å; D101-S104 PolarHBondContact OD1-OG 3.18Å; D101-S104 VanDerWaalsContact OD1-OG 3.13Å; S104-S108 WeakPolarHBondContact O-CB 3.46Å; S104-S108 PolarHBondContact O-N 3.02Å; S104-S108 PolarHBondContact O-OG 2.79Å
105I98.3Very high97.1Very high0 Ų045.2 Ų45.20%024%0.24CC..Hα-helixtrans-61.6-50.6175.6-68.1164.8000110.5P68 V70 L92 W96 D101 V102 S103 S108 I109P68-I105 HydrophobicContact CG-CD1 3.74Å; V70-I105 HydrophobicContact CG2-CG2 4.12Å; L92-I105 HydrophobicContact CD2-CG1 4.46Å; L92-I105 HydrophobicContact CD2-CG2 4.12Å; W96-I105 HydrophobicContact CH2-CD1 4.01Å; W96-I105 HydrophobicContact CZ3-CD1 3.85Å; W96-I105 HydrophobicContact CZ3-CG1 4.13Å; D101-I105 WeakPolarHBondContact O-CG1 3.23Å; D101-I105 PolarHBondContact O-N 3.31Å; V102-I105 PolarHBondContact O-N 2.85Å; S103-I105 VanDerWaalsContact C-N 3.33Å; S103-I105 PolarHBondContact O-N 3.21Å; I105-S108 PolarHBondContact O-N 2.82Å; I105-I109 HydrophobicContact CG2-CD1 3.86Å; I105-I109 WeakPolarHBondContact O-CG1 3.42Å; I105-I109 PolarHBondContact O-N 3.47Å
106L98.4Very high96.9Very high0 Ų038.2 Ų38.20%022%0.215CC..Hα-helixtrans-64.7-42.3-178.2-69.2177.3000111.9L16 V24 A38 I40 I57 V102 S103 I109 Q110L16-L106 HydrophobicContact CD2-CD1 4.36Å; V24-L106 HydrophobicContact CB-CB 3.93Å; V24-L106 HydrophobicContact CB-CD1 4.39Å; V24-L106 HydrophobicContact CG1-CB 4.19Å; V24-L106 HydrophobicContact CG2-CB 3.94Å; V24-L106 HydrophobicContact CG2-CD1 4.41Å; A38-L106 HydrophobicContact CB-CD1 4.1Å; A38-L106 HydrophobicContact CB-CD2 3.66Å; I40-L106 HydrophobicContact CD1-CD2 4.15Å; I40-L106 HydrophobicContact CG1-CD2 4.3Å; I57-L106 HydrophobicContact CD1-CD2 4.13Å; V102-L106 HydrophobicContact CG1-CD1 3.99Å; V102-L106 HydrophobicContact CG1-CG 4.32Å; V102-L106 WeakPolarHBondContact O-CG 3.2Å; V102-L106 PolarHBondContact O-N 2.9Å; S103-L106 PolarHBondContact O-N 3Å; L106-I109 PolarHBondContact O-N 3.29Å; L106-Q110 WeakPolarHBondContact O-CB 3.37Å; L106-Q110 PolarHBondContact O-N 3.35Å
107T97.8Very high96.4Very high47 Ų4740.2 Ų40.229%0.28823%0.228SC..Hα-helixtrans-63-41.6175.6-56.80000111.5S103 I109 Q110 S111S103-T107 PolarHBondContact O-N 3.29Å; S103-T107 PolarHBondContact O-OG1 3Å; S103-T107 VanDerWaalsContact O-OG1 3.07Å; T107-I109 VanDerWaalsContact C-N 3.34Å; T107-I109 PolarHBondContact O-N 3.13Å; T107-Q110 WeakPolarHBondContact O-CB 3.32Å; T107-Q110 PolarHBondContact O-N 3Å; T107-S111 PolarHBondContact O-N 2.95Å; T107-S111 PolarHBondContact O-OG 3.31Å
108S97.7Very high95.6Very high38 Ų3840.1 Ų40.127%0.26623%0.227SC..Hα-helixtrans-64.6-36.5176.2-650000113I91 S104 I105 L112I91-S108 WeakPolarHBondContact CD1-OG 3.42Å; S104-S108 WeakPolarHBondContact O-CB 3.46Å; S104-S108 PolarHBondContact O-N 3.02Å; S104-S108 PolarHBondContact O-OG 2.79Å; I105-S108 PolarHBondContact O-N 2.82Å; S108-L112 WeakPolarHBondContact O-CB 3.43Å; S108-L112 PolarHBondContact O-N 2.86Å
109I98.1Very high94.8Very high1 Ų143.9 Ų43.91%0.00524%0.244CC..Hα-helixtrans-68.7-38.1173.9-64.2163.6000110.8I40 L55 V70 F72 I87 L89 I105 L106 T107 L112 L113I40-I109 HydrophobicContact CD1-CB 3.68Å; I40-I109 HydrophobicContact CD1-CG2 3.47Å; I40-I109 VanDerWaalsContact CD1-CG2 3.47Å; L55-I109 HydrophobicContact CD2-CD1 4.13Å; L55-I109 HydrophobicContact CD2-CG2 4.12Å; V70-I109 HydrophobicContact CB-CD1 4.37Å; V70-I109 HydrophobicContact CG1-CD1 3.7Å; F72-I109 HydrophobicContact CE2-CG2 4.08Å; F72-I109 HydrophobicContact CZ-CG2 3.69Å; I87-I109 HydrophobicContact CD1-CD1 3.81Å; I87-I109 HydrophobicContact CD1-CG1 4.09Å; I87-I109 HydrophobicContact CD1-CG2 3.93Å; L89-I109 HydrophobicContact CD2-CG1 3.96Å; I105-I109 HydrophobicContact CG2-CD1 3.86Å; I105-I109 WeakPolarHBondContact O-CG1 3.42Å; I105-I109 PolarHBondContact O-N 3.47Å; L106-I109 PolarHBondContact O-N 3.29Å; T107-I109 VanDerWaalsContact C-N 3.34Å; T107-I109 PolarHBondContact O-N 3.13Å; I109-L112 WeakPolarHBondContact O-CB 3.33Å; I109-L112 PolarHBondContact O-N 2.87Å; I109-L113 PolarHBondContact O-N 2.83Å
110Q98.1Very high94Very high30 Ų3042.6 Ų42.614%0.1424%0.239CC..Hα-helixtrans-63.3-46174.8-177.3-176.855.100111.4T22 G23 V24 I40 F41 P43 L106 T107 L112 L113T22-Q110 PolarHBondContact O-NE2 3.42Å; T22-Q110 PolarHBondContact O-OE1 3.12Å; G23-Q110 PolarHBondContact O-NE2 3.42Å; V24-Q110 HydrophobicContact CG1-CB 4.04Å; V24-Q110 HydrophobicContact CG1-CG 4.44Å; I40-Q110 HydrophobicContact CG2-CB 3.79Å; I40-Q110 HydrophobicContact CG2-CG 3.92Å; F41-Q110 PolarHBondContact O-NE2 3.05Å; P43-Q110 HydrophobicContact CG-CG 3.86Å; L106-Q110 WeakPolarHBondContact O-CB 3.37Å; L106-Q110 PolarHBondContact O-N 3.35Å; T107-Q110 WeakPolarHBondContact O-CB 3.32Å; T107-Q110 PolarHBondContact O-N 3Å; Q110-L112 PolarHBondContact O-N 2.99Å; Q110-L113 WeakPolarHBondContact O-CB 3.46Å; Q110-L113 PolarHBondContact O-N 3.12Å; Q110-L113 VanDerWaalsContact O-N 3.09Å
111S96.8Very high93.6Very high63 Ų6341.5 Ų41.544%0.44124%0.24SC..Hα-helixtrans-60.9-33.3174.9-60.70000112.5T107 L113 D114 E115T107-S111 PolarHBondContact O-N 2.95Å; T107-S111 PolarHBondContact O-OG 3.31Å; S111-L113 PolarHBondContact O-N 2.86Å; S111-D114 PolarHBondContact O-N 2.84Å; S111-D114 VanDerWaalsContact O-N 3.11Å; S111-E115 PolarHBondContact O-N 3.05Å
112L96.2Very high93.4Very high16 Ų1642 Ų428%0.08425%0.245CC..Hα-helixtrans-62.3-29.1176-17664.9000112.7H78 N80 I87 L89 S108 I109 Q110 D114 E115H78-L112 PolarHBondContact CE1-O 3.29Å; H78-L112 PolarHBondContact NE2-O 2.95Å; N80-L112 HydrophobicContact CB-CD1 4.12Å; N80-L112 HydrophobicContact CB-CD2 3.94Å; N80-L112 HydrophobicContact CB-CG 4.31Å; I87-L112 HydrophobicContact CG2-CD2 3.81Å; L89-L112 HydrophobicContact CD1-CD2 4.28Å; S108-L112 WeakPolarHBondContact O-CB 3.43Å; S108-L112 PolarHBondContact O-N 2.86Å; I109-L112 WeakPolarHBondContact O-CB 3.33Å; I109-L112 PolarHBondContact O-N 2.87Å; Q110-L112 PolarHBondContact O-N 2.99Å; L112-D114 VanDerWaalsContact C-N 3.31Å; L112-E115 CarbonylContact O-C 3.57Å
113L96.7Very high93.4Very high4 Ų443.5 Ų43.52%0.02125%0.254CS..Hα-helixtrans-69.8-29.7175.5-61.8178.9000112.6I40 P43 F48 F53 F72 M76 I109 Q110 S111I40-L113 HydrophobicContact CG2-CD1 4.07Å; P43-L113 HydrophobicContact CG-CB 4.31Å; F48-L113 HydrophobicContact CD1-CD2 4.26Å; F48-L113 HydrophobicContact CD2-CB 3.99Å; F48-L113 HydrophobicContact CD2-CD2 4.48Å; F48-L113 WeakPolarHBondContact CD2-O 3.24Å; F48-L113 HydrophobicContact CE1-CD2 4.16Å; F48-L113 HydrophobicContact CE2-CB 4.42Å; F48-L113 HydrophobicContact CE2-CD2 4.39Å; F48-L113 HydrophobicContact CG-CB 4.26Å; F48-L113 HydrophobicContact CG-CD2 4.44Å; F48-L113 HydrophobicContact CZ-CD2 4.24Å; F53-L113 HydrophobicContact CD2-CD1 4.16Å; F53-L113 HydrophobicContact CE2-CD1 4.36Å; F72-L113 HydrophobicContact CZ-CD2 4.47Å; M76-L113 HydrophobicContact CE-CD2 3.88Å; I109-L113 PolarHBondContact O-N 2.83Å; Q110-L113 WeakPolarHBondContact O-CB 3.46Å; Q110-L113 PolarHBondContact O-N 3.12Å; Q110-L113 VanDerWaalsContact O-N 3.09Å; S111-L113 PolarHBondContact O-N 2.86Å
114D94.4Very high93.3Very high87 Ų8747 Ų4747%0.46528%0.278SS..Hα-helixtrans-82.7-42177.2-171.620.2000111.4P43 T46 S111 L112 P116P43-D114 HydrophobicContact CG-CB 4.3Å; T46-D114 HydrophobicContact CG2-CB 3.9Å; T46-D114 WeakPolarHBondContact CG2-OD1 3.39Å; S111-D114 PolarHBondContact O-N 2.84Å; S111-D114 VanDerWaalsContact O-N 3.11Å; L112-D114 VanDerWaalsContact C-N 3.31Å; D114-P116 VanDerWaalsContact C-CD 3.48Å; D114-P116 WeakPolarHBondContact O-CD 3.48Å
115E92.7Very high93.3Very high149 Ų14950.2 Ų50.270%0.69629%0.29SS*.SBendtrans-117.978-178.5-62-175.217500112.1S111 L112S111-E115 PolarHBondContact O-N 3.05Å; L112-E115 CarbonylContact O-C 3.57Å
116P90.6Very high93.2Very high14 Ų1450.2 Ų50.29%0.09129%0.29CS..  trans-60.3143.3174.8-19.228.3000111.6P79 D114 P118 Y130P79-P116 HydrophobicContact CB-CB 4.23Å; P79-P116 HydrophobicContact CG-CB 3.82Å; P79-P116 HydrophobicContact CG-CG 4.5Å; D114-P116 VanDerWaalsContact C-CD 3.48Å; D114-P116 WeakPolarHBondContact O-CD 3.48Å; P116-P118 WeakPolarHBondContact O-CD 3.28Å; P116-Y130 HydrophobicContact CG-CE1 4.48Å; P116-Y130 HydrophobicContact CG-CE2 4.06Å
117N87.9Confident93.2Very high76 Ų7650.4 Ų50.441%0.40629%0.291SS..  trans-98.6101.5172.2-179.5-3.4000110.6N80 N119N80-N117 PolarHBondContact ND2-O 2.94Å; N80-N117 PolarHBondContact OD1-N 2.78Å; N80-N117 PolarHBondContact OD1-O 3.34Å; N117-N119 VanDerWaalsContact C-N 3.32Å; N117-N119 PolarHBondContact O-N 2.82Å; N117-N119 WeakPolarHBondContact OD1-CB 3.31Å; N117-N119 PolarHBondContact OD1-N 3.19Å; N117-N119 VanDerWaalsContact OD1-N 3.11Å
118P80.9Confident93.1Very high35 Ų3552.9 Ų52.923%0.22730%0.3CS..THydrogen-bonded Turntrans-82-5.9-175.835.4-38.6000114P116 S120 Q131P116-P118 WeakPolarHBondContact O-CD 3.28Å; P118-S120 VanDerWaalsContact C-N 3.31Å; P118-S120 PolarHBondContact O-N 2.65Å; P118-Q131 HydrophobicContact CB-CG 4.48Å
119N79.4Confident93.1Very high136 Ų13652.4 Ų52.473%0.72729%0.294SS*.THydrogen-bonded Turntrans-75.1-19.5-174.2-64.8-41.1000113.5N117N117-N119 VanDerWaalsContact C-N 3.32Å; N117-N119 PolarHBondContact O-N 2.82Å; N117-N119 WeakPolarHBondContact OD1-CB 3.31Å; N117-N119 PolarHBondContact OD1-N 3.19Å; N117-N119 VanDerWaalsContact OD1-N 3.11Å
120S80.7Confident93Very high82 Ų8256 Ų5657%0.57331%0.308SS*.SBendtrans-14872.7177.2-65.90000109.4P118P118-S120 VanDerWaalsContact C-N 3.31Å; P118-S120 PolarHBondContact O-N 2.65Å
121P90.3Very high92.8Very high44 Ų4460.5 Ų60.529%0.28633%0.329SS..  trans-76135.3-171.232-34.2000111.2P79 N123 A127P79-P121 CarbonylContact O-C 3.58Å; P79-P121 VanDerWaalsContact O-CA 3.32Å; P79-P121 WeakPolarHBondContact O-CA 3.34Å; P121-N123 VanDerWaalsContact C-N 3.3Å; P121-A127 HydrophobicContact CB-CB 3.45Å; P121-A127 VanDerWaalsContact CB-CB 3.45Å; P121-A127 HydrophobicContact CG-CB 3.85Å
122A94.6Very high92.8Very high18 Ų1864.1 Ų64.115%0.14934%0.339CS..SBendtrans-72.5-28.9165.200000111.4P79 Y82 C88P79-A122 PolarHBondContact O-N 2.97Å; Y82-A122 HydrophobicContact CD1-CB 3.74Å; Y82-A122 HydrophobicContact CD2-CB 3.69Å; Y82-A122 HydrophobicContact CE1-CB 3.66Å; Y82-A122 HydrophobicContact CE2-CB 3.62Å; Y82-A122 HydrophobicContact CG-CB 3.75Å; C88-A122 HydrophobicContact CB-CB 4.05Å
123N97Very high92.8Very high32 Ų3267 Ų6717%0.17135%0.354CS..  trans-12495.8176.9-176.6-21.8000109.9H78 P79 V81 P121 Q125 A126 A127H78-N123 WeakPolarHBondContact O-CB 3.46Å; P79-N123 PolarHBondContact O-N 3.29Å; V81-N123 WeakPolarHBondContact O-CB 3.39Å; P121-N123 VanDerWaalsContact C-N 3.3Å; N123-Q125 VanDerWaalsContact C-N 3.25Å; N123-Q125 PolarHBondContact O-N 3.06Å; N123-Q125 PolarHBondContact OD1-N 3.26Å; N123-A126 HydrophobicContact CB-CB 3.99Å; N123-A126 PolarHBondContact O-N 3.39Å; N123-A126 PolarHBondContact OD1-N 3.41Å; N123-A127 PolarHBondContact O-N 3.34Å
124S96.1Very high92.8Very high84 Ų8472.5 Ų72.559%0.58738%0.378SS*.Hα-helixtrans-60.8-33.3-178.5-490000112.9A127 Q128S124-A127 PolarHBondContact O-N 2.79Å; S124-Q128 WeakPolarHBondContact O-CB 3.35Å; S124-Q128 PolarHBondContact O-N 3.49Å
125Q96.6Very high93Very high98 Ų9878.5 Ų78.546%0.45839%0.394SS..Hα-helixtrans-68-45.3177.8-177.3178.341.700111.3F77 N123 A127 Q128 L129F77-Q125 HydrophobicContact CE2-CG 4.44Å; F77-Q125 HydrophobicContact CZ-CG 4.33Å; N123-Q125 VanDerWaalsContact C-N 3.25Å; N123-Q125 PolarHBondContact O-N 3.06Å; N123-Q125 PolarHBondContact OD1-N 3.26Å; Q125-A127 VanDerWaalsContact C-N 3.33Å; Q125-Q128 PolarHBondContact O-N 2.78Å; Q125-L129 HydrophobicContact CG-CD1 4.43Å; Q125-L129 WeakPolarHBondContact O-CG 3.37Å; Q125-L129 PolarHBondContact O-N 2.75Å
126A97.3Very high93.2Very high0 Ų074 Ų740%037%0.373CS..Hα-helixtrans-62.8-41.9176.400000111.1F77 P79 N123 L129 Y130 Y137F77-A126 HydrophobicContact CD1-CB 4.24Å; F77-A126 HydrophobicContact CD2-CB 4.36Å; F77-A126 HydrophobicContact CE1-CB 3.86Å; F77-A126 HydrophobicContact CE2-CB 3.99Å; F77-A126 HydrophobicContact CG-CB 4.47Å; F77-A126 VanDerWaalsContact CZ-CA 3.49Å; F77-A126 HydrophobicContact CZ-CB 3.71Å; P79-A126 HydrophobicContact CG-CB 4.27Å; N123-A126 HydrophobicContact CB-CB 3.99Å; N123-A126 PolarHBondContact O-N 3.39Å; N123-A126 PolarHBondContact OD1-N 3.41Å; A126-L129 PolarHBondContact O-N 3.39Å; A126-Y130 VanDerWaalsContact O-CB 3.26Å; A126-Y130 WeakPolarHBondContact O-CB 3.37Å; A126-Y130 PolarHBondContact O-N 3.45Å; A126-Y137 HydrophobicContact CB-CE2 4.38Å
127A96.9Very high93.6Very high4 Ų473.4 Ų73.43%0.03337%0.369CS..Hα-helixtrans-63.9-45.1177.300000112.9P79 P121 N123 S124 Q125 Y130 Q131P79-A127 HydrophobicContact CB-CB 4.08Å; P121-A127 HydrophobicContact CB-CB 3.45Å; P121-A127 VanDerWaalsContact CB-CB 3.45Å; P121-A127 HydrophobicContact CG-CB 3.85Å; N123-A127 PolarHBondContact O-N 3.34Å; S124-A127 PolarHBondContact O-N 2.79Å; Q125-A127 VanDerWaalsContact C-N 3.33Å; A127-Y130 PolarHBondContact O-N 3.03Å; A127-Q131 WeakPolarHBondContact O-CG 3.44Å; A127-Q131 PolarHBondContact O-N 2.88Å
128Q96.6Very high94Very high100 Ų10073.3 Ų73.347%0.46737%0.366SS..Hα-helixtrans-61.2-48.4177-174.6-176.24.500111.1S124 Q125 Y130 Q131 E132S124-Q128 WeakPolarHBondContact O-CB 3.35Å; S124-Q128 PolarHBondContact O-N 3.49Å; Q125-Q128 PolarHBondContact O-N 2.78Å; Q128-Y130 VanDerWaalsContact C-N 3.32Å; Q128-Y130 PolarHBondContact O-N 3.35Å; Q128-Q131 PolarHBondContact O-N 3.28Å; Q128-E132 HydrophobicContact CG-CG 4.29Å; Q128-E132 VanDerWaalsContact CG-OE2 3.26Å; Q128-E132 WeakPolarHBondContact CG-OE2 3.3Å; Q128-E132 PolarHBondContact NE2-OE2 3.34Å; Q128-E132 WeakPolarHBondContact O-CB 3.25Å; Q128-E132 PolarHBondContact O-N 3.01Å
129L97.4Very high94.9Very high27 Ų2778.3 Ų78.314%0.14138%0.384CS..Hα-helixtrans-63.9-38.3178-68.3179.8000111.8F77 Q125 A126 Q131 N133 K134 E136 Y137F77-L129 HydrophobicContact CE1-CD1 4.21Å; F77-L129 HydrophobicContact CZ-CD1 3.91Å; Q125-L129 HydrophobicContact CG-CD1 4.43Å; Q125-L129 WeakPolarHBondContact O-CG 3.37Å; Q125-L129 PolarHBondContact O-N 2.75Å; A126-L129 PolarHBondContact O-N 3.39Å; L129-Q131 VanDerWaalsContact C-N 3.27Å; L129-Q131 PolarHBondContact O-N 2.77Å; L129-N133 HydrophobicContact CD2-CB 4.16Å; L129-N133 CarbonylContact O-C 3.42Å; L129-N133 WeakPolarHBondContact O-CA 3.2Å; L129-N133 PolarHBondContact O-N 2.93Å; L129-K134 PolarHBondContact O-N 3.44Å; L129-E136 HydrophobicContact CD1-CG 4.07Å; L129-E136 HydrophobicContact CD2-CB 4.33Å; L129-E136 HydrophobicContact CD2-CG 4.09Å; L129-Y137 HydrophobicContact CB-CD2 4.44Å
130Y95.8Very high95.8Very high78 Ų7876.1 Ų76.131%0.30637%0.366SS..Hα-helixtrans-59.3-38.7176-177.7-105.1000112.3P116 A126 A127 Q128 Y137P116-Y130 HydrophobicContact CG-CE1 4.48Å; P116-Y130 HydrophobicContact CG-CE2 4.06Å; A126-Y130 VanDerWaalsContact O-CB 3.26Å; A126-Y130 WeakPolarHBondContact O-CB 3.37Å; A126-Y130 PolarHBondContact O-N 3.45Å; A127-Y130 PolarHBondContact O-N 3.03Å; Q128-Y130 VanDerWaalsContact C-N 3.32Å; Q128-Y130 PolarHBondContact O-N 3.35Å; Y130-Y137 AromaticContact CD2-CD1 3.93Å; Y130-Y137 HydrophobicContact CD2-CD1 3.93Å; Y130-Y137 AromaticContact CD2-CE1 3.72Å; Y130-Y137 HydrophobicContact CD2-CE1 3.72Å; Y130-Y137 HydrophobicContact CD2-CE2 4.45Å; Y130-Y137 HydrophobicContact CD2-CG 4.37Å; Y130-Y137 HydrophobicContact CE2-CE1 4.36Å
131Q94.6Very high96.6Very high123 Ų12372.2 Ų72.258%0.57534%0.339SS*.Hα-helixtrans-82.4-41.8179.8-69.8177.6-21.300113.7P118 A127 Q128 L129P118-Q131 HydrophobicContact CB-CG 4.48Å; A127-Q131 WeakPolarHBondContact O-CG 3.44Å; A127-Q131 PolarHBondContact O-N 2.88Å; Q128-Q131 PolarHBondContact O-N 3.28Å; L129-Q131 VanDerWaalsContact C-N 3.27Å; L129-Q131 PolarHBondContact O-N 2.77Å
132E96.4Very high96.9Very high140 Ų14073 Ų7365%0.65434%0.343SS*.Hα-helixtrans-105.1-25.5-166.9-61.2179.6175.600113.5Q128Q128-E132 HydrophobicContact CG-CG 4.29Å; Q128-E132 VanDerWaalsContact CG-OE2 3.26Å; Q128-E132 WeakPolarHBondContact CG-OE2 3.3Å; Q128-E132 PolarHBondContact NE2-OE2 3.34Å; Q128-E132 WeakPolarHBondContact O-CB 3.25Å; Q128-E132 PolarHBondContact O-N 3.01Å
133N97.1Very high97.1Very high75 Ų7574.6 Ų74.640%0.40136%0.356SS..  trans-15070.3-175-169.7-11.1000112L129 R135 E136 Y137L129-N133 HydrophobicContact CD2-CB 4.16Å; L129-N133 CarbonylContact O-C 3.42Å; L129-N133 WeakPolarHBondContact O-CA 3.2Å; L129-N133 PolarHBondContact O-N 2.93Å; N133-R135 PolarHBondContact O-N 2.83Å; N133-R135 VanDerWaalsContact O-N 3.13Å; N133-E136 HydrophobicContact CB-CB 4.38Å; N133-E136 PolarHBondContact O-N 3.11Å; N133-E136 PolarHBondContact OD1-N 2.8Å; N133-Y137 PolarHBondContact O-N 3.32Å
134K95.6Very high97.1Very high120 Ų12073.7 Ų73.752%0.52235%0.351SS..Hα-helixtrans-54-35.4-176.9-167.4173.8-177.4-179.90113.2L129 Y137 E138L129-K134 PolarHBondContact O-N 3.44Å; K134-Y137 WeakPolarHBondContact O-CB 3.24Å; K134-Y137 PolarHBondContact O-N 2.97Å; K134-E138 WeakPolarHBondContact CE-OE1 3.49Å; K134-E138 HydrophobicContact CG-CG 4.39Å; K134-E138 WeakPolarHBondContact O-CB 3.28Å; K134-E138 VanDerWaalsContact O-CG 3.3Å; K134-E138 WeakPolarHBondContact O-CG 3.14Å; K134-E138 PolarHBondContact O-N 2.74Å
135R97.8Very high97.2Very high213 Ų21370 Ų7080%0.80433%0.325SS*.Hα-helixtrans-63.5-44.2178-175.3-178.9124.9158.40.7112.8N133 K139N133-R135 PolarHBondContact O-N 2.83Å; N133-R135 VanDerWaalsContact O-N 3.13Å; R135-K139 WeakPolarHBondContact O-CB 3.42Å; R135-K139 PolarHBondContact O-N 2.92Å; R135-K139 VanDerWaalsContact O-N 3.08Å
136E98.2Very high97.2Very high55 Ų5570.2 Ų70.226%0.25733%0.326SS..Hα-helixtrans-72.8-33.6176.9-18061.1-161.400111.4L129 N133 R140L129-E136 HydrophobicContact CD1-CG 4.07Å; L129-E136 HydrophobicContact CD2-CB 4.33Å; L129-E136 HydrophobicContact CD2-CG 4.09Å; N133-E136 HydrophobicContact CB-CB 4.38Å; N133-E136 PolarHBondContact O-N 3.11Å; N133-E136 PolarHBondContact OD1-N 2.8Å; E136-R140 WeakPolarHBondContact O-CG 3.16Å; E136-R140 PolarHBondContact O-N 2.99Å; E136-R140 VanDerWaalsContact O-N 3.11Å; E136-R140 IonicContact OE1-NE 2.78Å; E136-R140 PolarHBondContact OE1-NE 2.99Å; E136-R140 IonicContact OE1-NH2 3.7Å
137Y98Very high97.1Very high2 Ų273.6 Ų73.61%0.00834%0.342CS..Hα-helixtrans-57.7-54.7170.5174.5-98.5000111.2P47 F48 F77 A126 L129 Y130 N133 K134 K139 R140 V141P47-Y137 HydrophobicContact CG-CE1 4.39Å; F48-Y137 WeakPolarHBondContact CE2-OH 3.27Å; F77-Y137 HydrophobicContact CD1-CD2 4.21Å; F77-Y137 HydrophobicContact CD1-CE2 4.17Å; F77-Y137 AromaticContact CE1-CD2 3.8Å; F77-Y137 HydrophobicContact CE1-CD2 3.8Å; F77-Y137 HydrophobicContact CE1-CE2 4.13Å; A126-Y137 HydrophobicContact CB-CE2 4.38Å; L129-Y137 HydrophobicContact CB-CD2 4.44Å; Y130-Y137 AromaticContact CD2-CD1 3.93Å; Y130-Y137 HydrophobicContact CD2-CD1 3.93Å; Y130-Y137 AromaticContact CD2-CE1 3.72Å; Y130-Y137 HydrophobicContact CD2-CE1 3.72Å; Y130-Y137 HydrophobicContact CD2-CE2 4.45Å; Y130-Y137 HydrophobicContact CD2-CG 4.37Å; Y130-Y137 HydrophobicContact CE2-CE1 4.36Å; N133-Y137 PolarHBondContact O-N 3.32Å; K134-Y137 WeakPolarHBondContact O-CB 3.24Å; K134-Y137 PolarHBondContact O-N 2.97Å; Y137-K139 VanDerWaalsContact C-N 3.33Å; Y137-K139 PolarHBondContact O-N 3.31Å; Y137-R140 WeakPolarHBondContact O-CB 3.35Å; Y137-R140 PolarHBondContact O-N 3.44Å; Y137-V141 HydrophobicContact CD1-CG2 4.19Å; Y137-V141 HydrophobicContact CD2-CG2 4.41Å; Y137-V141 HydrophobicContact CE1-CG2 3.72Å; Y137-V141 HydrophobicContact CE2-CG2 3.94Å; Y137-V141 WeakPolarHBondContact O-CG2 3.09Å; Y137-V141 PolarHBondContact O-N 3.35Å
138E97.8Very high97.1Very high74 Ų7473.8 Ų73.835%0.34634%0.342SS..Hα-helixtrans-56.2-46.9178.8-75.2170-178.700111.3P47 K134 R140 V141 T142P47-E138 HydrophobicContact CB-CG 4.13Å; P47-E138 HydrophobicContact CG-CG 3.81Å; K134-E138 WeakPolarHBondContact CE-OE1 3.49Å; K134-E138 HydrophobicContact CG-CG 4.39Å; K134-E138 WeakPolarHBondContact O-CB 3.28Å; K134-E138 VanDerWaalsContact O-CG 3.3Å; K134-E138 WeakPolarHBondContact O-CG 3.14Å; K134-E138 PolarHBondContact O-N 2.74Å; E138-R140 VanDerWaalsContact C-N 3.27Å; E138-R140 PolarHBondContact O-N 2.92Å; E138-V141 PolarHBondContact O-N 3.35Å; E138-V141 VanDerWaalsContact O-N 3.08Å; E138-T142 PolarHBondContact O-N 3.33Å; E138-T142 PolarHBondContact O-OG1 3.16Å
139K98.2Very high97Very high139 Ų13976.1 Ų76.160%0.60435%0.347SS*.Hα-helixtrans-55.8-40.6176.3-174.9-175.3175.5-169.40112.8R135 Y137 A143R135-K139 WeakPolarHBondContact O-CB 3.42Å; R135-K139 PolarHBondContact O-N 2.92Å; R135-K139 VanDerWaalsContact O-N 3.08Å; Y137-K139 VanDerWaalsContact C-N 3.33Å; Y137-K139 PolarHBondContact O-N 3.31Å; K139-A143 PolarHBondContact O-N 2.92Å
140R98.1Very high96.5Very high90 Ų9080.5 Ų80.534%0.3438%0.375SS..Hα-helixtrans-71.3-38.6177.3-72.9-175.6178.6-136.62.4112.1F77 E136 Y137 E138 A143 I144F77-R140 HydrophobicContact CD1-CB 3.63Å; F77-R140 HydrophobicContact CE1-CB 3.74Å; F77-R140 HydrophobicContact CE1-CG 4.38Å; F77-R140 HydrophobicContact CG-CB 4.23Å; F77-R140 HydrophobicContact CZ-CB 4.43Å; E136-R140 WeakPolarHBondContact O-CG 3.16Å; E136-R140 PolarHBondContact O-N 2.99Å; E136-R140 VanDerWaalsContact O-N 3.11Å; E136-R140 IonicContact OE1-NE 2.78Å; E136-R140 PolarHBondContact OE1-NE 2.99Å; E136-R140 IonicContact OE1-NH2 3.7Å; Y137-R140 WeakPolarHBondContact O-CB 3.35Å; Y137-R140 PolarHBondContact O-N 3.44Å; E138-R140 VanDerWaalsContact C-N 3.27Å; E138-R140 PolarHBondContact O-N 2.92Å; R140-A143 PolarHBondContact O-N 2.82Å; R140-I144 WeakPolarHBondContact O-CG1 3.32Å; R140-I144 PolarHBondContact O-N 3.5Å
141V98.1Very high95.3Very high0 Ų080 Ų800%038%0.377CS..Hα-helixtrans-65.3-43.3175.5179.50000110.8P47 F48 F77 Y137 E138 A143 I144 V145P47-V141 HydrophobicContact CB-CB 4.02Å; P47-V141 HydrophobicContact CB-CG1 3.87Å; P47-V141 HydrophobicContact CB-CG2 4.5Å; P47-V141 VanDerWaalsContact O-CG1 3.29Å; P47-V141 WeakPolarHBondContact O-CG1 3.31Å; F48-V141 HydrophobicContact CD1-CG1 3.48Å; F48-V141 VanDerWaalsContact CD1-CG1 3.48Å; F48-V141 HydrophobicContact CD2-CG1 4.07Å; F48-V141 HydrophobicContact CE1-CG1 3.45Å; F48-V141 VanDerWaalsContact CE1-CG1 3.45Å; F48-V141 HydrophobicContact CE1-CG2 4.32Å; F48-V141 HydrophobicContact CE2-CG1 4.04Å; F48-V141 HydrophobicContact CE2-CG2 4.39Å; F48-V141 HydrophobicContact CG-CG1 3.79Å; F48-V141 HydrophobicContact CZ-CG1 3.72Å; F48-V141 HydrophobicContact CZ-CG2 3.93Å; F77-V141 HydrophobicContact CD1-CG2 4.23Å; Y137-V141 HydrophobicContact CD1-CG2 4.19Å; Y137-V141 HydrophobicContact CD2-CG2 4.41Å; Y137-V141 HydrophobicContact CE1-CG2 3.72Å; Y137-V141 HydrophobicContact CE2-CG2 3.94Å; Y137-V141 WeakPolarHBondContact O-CG2 3.09Å; Y137-V141 PolarHBondContact O-N 3.35Å; E138-V141 PolarHBondContact O-N 3.35Å; E138-V141 VanDerWaalsContact O-N 3.08Å; V141-A143 VanDerWaalsContact C-N 3.29Å; V141-A143 PolarHBondContact O-N 3.47Å; V141-I144 CarbonylContact O-C 3.57Å; V141-I144 WeakPolarHBondContact O-CA 3.4Å; V141-I144 WeakPolarHBondContact O-CB 3.44Å; V141-I144 PolarHBondContact O-N 3.5Å; V141-V145 HydrophobicContact CG1-CG2 4.38Å; V141-V145 PolarHBondContact O-N 3.38Å
142T97.4Very high93.3Very high62 Ų6280.1 Ų80.138%0.3841%0.412SS..Hα-helixtrans-56.4-42.6176.2-55.40000112E138 I144 V145 E146E138-T142 PolarHBondContact O-N 3.33Å; E138-T142 PolarHBondContact O-OG1 3.16Å; T142-I144 PolarHBondContact O-N 3.24Å; T142-V145 WeakPolarHBondContact O-CB 2.93Å; T142-V145 PolarHBondContact O-N 3.34Å; T142-E146 WeakPolarHBondContact O-CG 3.36Å; T142-E146 PolarHBondContact O-N 3.48Å
143A97.5Very high93.1Very high50 Ų5077.2 Ų77.241%0.41340%0.4SS..Hα-helixtrans-61.9-32.517600000112.8K139 R140 V141 Q147K139-A143 PolarHBondContact O-N 2.92Å; R140-A143 PolarHBondContact O-N 2.82Å; V141-A143 VanDerWaalsContact C-N 3.29Å; V141-A143 PolarHBondContact O-N 3.47Å; A143-Q147 WeakPolarHBondContact O-CB 3.32Å; A143-Q147 PolarHBondContact O-N 3.46Å; A143-Q147 VanDerWaalsContact O-N 3.12Å
144I97.3Very high92.9Very high13 Ų1377.3 Ų77.37%0.06740%0.4CS..Hα-helixtrans-75.6-38.2175.7-63.5-58.2000111.6F53 K75 M76 F77 R140 V141 T142 Q147 S148F53-I144 HydrophobicContact CE1-CG2 4.06Å; K75-I144 HydrophobicContact CB-CD1 4.26Å; K75-I144 HydrophobicContact CD-CD1 3.71Å; K75-I144 HydrophobicContact CG-CD1 3.82Å; K75-I144 WeakPolarHBondContact O-CG2 3.39Å; M76-I144 HydrophobicContact SD-CG2 4.46Å; F77-I144 HydrophobicContact CB-CG1 3.82Å; R140-I144 WeakPolarHBondContact O-CG1 3.32Å; R140-I144 PolarHBondContact O-N 3.5Å; V141-I144 CarbonylContact O-C 3.57Å; V141-I144 WeakPolarHBondContact O-CA 3.4Å; V141-I144 WeakPolarHBondContact O-CB 3.44Å; V141-I144 PolarHBondContact O-N 3.5Å; T142-I144 PolarHBondContact O-N 3.24Å; I144-Q147 PolarHBondContact O-N 3.34Å; I144-S148 PolarHBondContact O-N 3.07Å
145V97.9Very high92.8Very high7 Ų774.9 Ų74.94%0.04239%0.393CS..Hα-helixtrans-56.8-51.9171.7164.10000110.2E49 F53 V141 T142 Q147 S148 W149E49-V145 WeakPolarHBondContact O-CG1 3.28Å; F53-V145 HydrophobicContact CZ-CG2 3.98Å; V141-V145 HydrophobicContact CG1-CG2 4.38Å; V141-V145 PolarHBondContact O-N 3.38Å; T142-V145 WeakPolarHBondContact O-CB 2.93Å; T142-V145 PolarHBondContact O-N 3.34Å; V145-Q147 VanDerWaalsContact C-N 3.3Å; V145-Q147 PolarHBondContact O-N 2.96Å; V145-S148 WeakPolarHBondContact O-CB 3.46Å; V145-S148 PolarHBondContact O-N 2.57Å; V145-S148 VanDerWaalsContact O-N 3.1Å; V145-S148 PolarHBondContact O-OG 3.07Å; V145-W149 HydrophobicContact CG1-CZ2 3.7Å
146E96.9Very high92.5Very high103 Ų10366.8 Ų66.848%0.48137%0.369SS..Hα-helixtrans-59.8-41.6178.3-69.6173.617900111.9T142 S148 W149T142-E146 WeakPolarHBondContact O-CG 3.36Å; T142-E146 PolarHBondContact O-N 3.48Å; E146-S148 VanDerWaalsContact C-N 3.27Å; E146-S148 PolarHBondContact O-N 2.92Å; E146-W149 HydrophobicContact CB-CE3 4.39Å; E146-W149 HydrophobicContact CB-CZ3 4.28Å; E146-W149 HydrophobicContact CG-CH2 4.11Å; E146-W149 HydrophobicContact CG-CZ3 3.91Å; E146-W149 PolarHBondContact O-N 3.09Å
147Q96.3Very high92.1Very high71 Ų7167.5 Ų67.533%0.33238%0.376SS..Hα-helixtrans-63.1-34.7177.9-172.81708.500112.2K75 A143 I144 V145 W149 V150 D151K75-Q147 VanDerWaalsContact CD-OE1 3.23Å; A143-Q147 WeakPolarHBondContact O-CB 3.32Å; A143-Q147 PolarHBondContact O-N 3.46Å; A143-Q147 VanDerWaalsContact O-N 3.12Å; I144-Q147 PolarHBondContact O-N 3.34Å; V145-Q147 VanDerWaalsContact C-N 3.3Å; V145-Q147 PolarHBondContact O-N 2.96Å; Q147-W149 PolarHBondContact O-N 2.8Å; Q147-W149 VanDerWaalsContact O-N 3.12Å; Q147-V150 PolarHBondContact O-N 3.12Å; Q147-V150 VanDerWaalsContact O-N 3.08Å; Q147-D151 PolarHBondContact O-N 3.47Å
148S96.4Very high91.7Very high7 Ų771.9 Ų71.95%0.04940%0.4CS..Hα-helixtrans-61.8-21-179.6820000113.8T52 I144 V145 E146T52-S148 PolarHBondContact N-OG 3.24Å; T52-S148 WeakPolarHBondContact O-CB 3.21Å; I144-S148 PolarHBondContact O-N 3.07Å; V145-S148 WeakPolarHBondContact O-CB 3.46Å; V145-S148 PolarHBondContact O-N 2.57Å; V145-S148 VanDerWaalsContact O-N 3.1Å; V145-S148 PolarHBondContact O-OG 3.07Å; E146-S148 VanDerWaalsContact C-N 3.27Å; E146-S148 PolarHBondContact O-N 2.92Å
149W93.4Very high91.3Very high150 Ų15071.7 Ų71.757%0.56840%0.404SS*.THydrogen-bonded Turntrans-79.8-22.9178.2-52.5-26.9000113.5D50 V145 E146 Q147D50-W149 HydrophobicContact CB-CZ2 4.26Å; D50-W149 PolarHBondContact O-NE1 2.81Å; V145-W149 HydrophobicContact CG1-CZ2 3.7Å; E146-W149 HydrophobicContact CB-CE3 4.39Å; E146-W149 HydrophobicContact CB-CZ3 4.28Å; E146-W149 HydrophobicContact CG-CH2 4.11Å; E146-W149 HydrophobicContact CG-CZ3 3.91Å; E146-W149 PolarHBondContact O-N 3.09Å; Q147-W149 PolarHBondContact O-N 2.8Å; Q147-W149 VanDerWaalsContact O-N 3.12Å
150V87.9Confident90.8Very high119 Ų11966.5 Ų66.572%0.72139%0.389SS*.THydrogen-bonded Turntrans-96.6-27.6-172.9-170.50000111.5Q147 G152Q147-V150 PolarHBondContact O-N 3.12Å; Q147-V150 VanDerWaalsContact O-N 3.08Å; V150-G152 VanDerWaalsContact C-N 3.26Å; V150-G152 PolarHBondContact O-N 3.25Å
151D70.1Confident90.2Very high67 Ų6764.6 Ų64.636%0.35839%0.393SS..  trans-73.280177.9-67.5-22000109.6K54 Q147K54-D151 WeakPolarHBondContact CE-O 3.49Å; K54-D151 PolarHBondContact NZ-O 2.75Å; Q147-D151 PolarHBondContact O-N 3.47Å
152G52.8Low89.4Confident126 Ų12670.5 Ų70.5100%1.29943%0.428SS*.  trans-86.3017800000113.8K54 V150K54-G152 PolarHBondContact NZ-OXT 3.23Å; V150-G152 VanDerWaalsContact C-N 3.26Å; V150-G152 PolarHBondContact O-N 3.25Å

Retrieved 152 of 152 residues in 1294.3 ms (Link to these results)

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