A0A087WS39_MOUSE Loading...

Serine protease 40

AlphaFold DB , UniProt , Accession A0A087WS39, Species MOUSE (Mus musculus, Mouse), Gene Prss40, Length 147 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
1D82.9Confident93.3Very high153 Ų15375.4 Ų75.482%0.81838%0.381SS*.  0135.90-67.9-83.5000110R48D1-R48 IonicContact OD1-CZ 3.64Å; D1-R48 IonicContact OD1-NH1 3.38Å; D1-R48 IonicContact OD1-NH2 2.92Å; D1-R48 PolarHBondContact OD1-NH2 3.18Å
2Y94Very high93.2Very high165 Ų16578.3 Ų78.365%0.64740%0.398SS*.  trans-104.3147.9175.9-62.9-80.6000110.3V23 V26Y2-V23 PolarHBondContact O-N 2.92Å; Y2-V26 HydrophobicContact CD2-CG2 4.01Å; Y2-V26 HydrophobicContact CE2-CG2 4.16Å
3H95.1Very high93.3Very high112 Ų11277.5 Ų77.552%0.51940%0.404SS..EExtended strand (participates in β ladder)trans-127.4147.8176.7-64-78.2000110.9T20 M21 S22H3-T20 HydrophobicContact CB-CG2 4.04Å; H3-M21 CarbonylContact C-O 3.53Å; H3-M21 WeakPolarHBondContact CA-O 3.22Å; H3-S22 PolarHBondContact CE1-OG 3.35Å
4V95.4Very high93.4Very high35 Ų3577.9 Ų77.921%0.21241%0.414CS..EExtended strand (participates in β ladder)trans-120.5128.5174.5-179.40000108.6L6 M21 V23 L45 L47V4-L6 HydrophobicContact CG1-CD2 3.79Å; V4-L6 HydrophobicContact CG1-CG 4.2Å; V4-M21 PolarHBondContact N-O 2.88Å; V4-M21 PolarHBondContact O-N 2.91Å; V4-V23 HydrophobicContact CG2-CG2 3.79Å; V4-L45 HydrophobicContact CG2-CD1 3.81Å; V4-L47 HydrophobicContact CB-CD2 4.28Å; V4-L47 HydrophobicContact CG2-CD2 4.16Å
5M95.1Very high93.5Very high92 Ų9276.9 Ų76.945%0.45341%0.412SS..EExtended strand (participates in β ladder)trans-96.4129176.3-65.6175.370.200109.5Y8 L11 R19M5-Y8 HydrophobicContact CB-CD2 3.84Å; M5-Y8 HydrophobicContact CB-CE2 3.86Å; M5-Y8 HydrophobicContact CE-CD1 3.78Å; M5-Y8 HydrophobicContact CE-CD2 4.03Å; M5-Y8 HydrophobicContact CE-CE1 3.39Å; M5-Y8 HydrophobicContact CE-CE2 3.69Å; M5-Y8 HydrophobicContact CE-CG 4.08Å; M5-Y8 HydrophobicContact CG-CE2 4.33Å; M5-L11 HydrophobicContact CE-CD2 4.18Å; M5-R19 WeakPolarHBondContact CA-O 3.44Å
6L96.1Very high93.6Very high45 Ų4584.1 Ų84.124%0.23643%0.432CS..EExtended strand (participates in β ladder)trans-126.7145.2-176.6-57.9174.1000110.3V4 Y8 S18 R19 M21 L47 V51 I57V4-L6 HydrophobicContact CG1-CD2 3.79Å; V4-L6 HydrophobicContact CG1-CG 4.2Å; L6-Y8 VanDerWaalsContact C-N 3.34Å; L6-Y8 VanDerWaalsContact O-CD2 3.28Å; L6-Y8 WeakPolarHBondContact O-CD2 3.5Å; L6-S18 WeakPolarHBondContact O-CA 3.33Å; L6-R19 PolarHBondContact N-O 3.16Å; L6-R19 PolarHBondContact O-N 2.96Å; L6-M21 HydrophobicContact CD1-CG 3.87Å; L6-L47 HydrophobicContact CD1-CD1 4.47Å; L6-V51 HydrophobicContact CD1-CB 4.34Å; L6-V51 HydrophobicContact CD1-CG1 3.9Å; L6-V51 HydrophobicContact CD1-CG2 3.67Å; L6-I57 HydrophobicContact CB-CD1 3.91Å; L6-I57 HydrophobicContact CB-CG1 4.27Å
7G95.8Very high93.8Very high16 Ų1682.9 Ų82.917%0.16542%0.421CS..SBendtrans69.629.3177.700000114.1S18 H56G7-S18 PolarHBondContact O-OG 2.93Å; G7-S18 VanDerWaalsContact O-OG 3.13Å; G7-H56 WeakPolarHBondContact CA-O 3.09Å
8Y94.8Very high93.9Very high34 Ų3479.1 Ų79.113%0.13340%0.403CS..  trans-100140.3172.3-73.9-102.2000109.6M5 L6 P14 W80M5-Y8 HydrophobicContact CB-CD2 3.84Å; M5-Y8 HydrophobicContact CB-CE2 3.86Å; M5-Y8 HydrophobicContact CE-CD1 3.78Å; M5-Y8 HydrophobicContact CE-CD2 4.03Å; M5-Y8 HydrophobicContact CE-CE1 3.39Å; M5-Y8 HydrophobicContact CE-CE2 3.69Å; M5-Y8 HydrophobicContact CE-CG 4.08Å; M5-Y8 HydrophobicContact CG-CE2 4.33Å; L6-Y8 VanDerWaalsContact C-N 3.34Å; L6-Y8 VanDerWaalsContact O-CD2 3.28Å; L6-Y8 WeakPolarHBondContact O-CD2 3.5Å; Y8-P14 HydrophobicContact CE1-CB 3.8Å; Y8-W80 VanDerWaalsContact O-CZ2 3.31Å; Y8-W80 WeakPolarHBondContact O-CZ2 3.37Å
9T93.3Very high94Very high82 Ų8280.7 Ų80.750%0.50340%0.403SS..SBendtrans-118.5-33.1163.150.30000110.4W80 E94 L95T9-W80 PolarHBondContact O-NE1 3.42Å; T9-E94 CarbonylContact O-C 3.46Å; T9-E94 WeakPolarHBondContact O-CA 3.46Å; T9-L95 WeakPolarHBondContact O-CB 3.4Å; T9-L95 PolarHBondContact O-N 3.39Å
10D92.9Very high94.1Very high35 Ų3580.6 Ų80.619%0.18741%0.407CS..BIsolated β-bridgetrans-116.2121.7165.9176.3-2.7000109.6N12 S13 N93D10-N12 PolarHBondContact O-N 3.43Å; D10-N12 PolarHBondContact OD1-N 2.84Å; D10-S13 PolarHBondContact O-N 2.77Å; D10-S13 WeakPolarHBondContact OD2-CB 3.14Å; D10-S13 PolarHBondContact OD2-OG 2.86Å; D10-N93 CarbonylContact C-O 3.52Å; D10-N93 VanDerWaalsContact CA-O 3.27Å; D10-N93 WeakPolarHBondContact CA-O 3.24Å; D10-N93 WeakPolarHBondContact OD1-CB 3.39Å
11L90.9Very high94.3Very high60 Ų6077.8 Ų77.831%0.31439%0.393SS..THydrogen-bonded Turntrans-63.4-25.8-179.6-66.4177.3000113.4M5 W80 N93M5-L11 HydrophobicContact CE-CD2 4.18Å; L11-W80 HydrophobicContact CD1-CB 3.99Å; L11-W80 HydrophobicContact CD1-CD2 4.25Å; L11-W80 HydrophobicContact CD1-CG 3.74Å; L11-W80 HydrophobicContact CD2-CD2 4.18Å; L11-W80 HydrophobicContact CD2-CG 4.47Å; L11-W80 HydrophobicContact CD2-CZ2 4.31Å; L11-W80 HydrophobicContact CG-CD2 4.21Å; L11-W80 HydrophobicContact CG-CG 4Å; L11-N93 HydrophobicContact CB-CB 4.49Å; L11-N93 PolarHBondContact N-O 3.36Å
12N92.5Very high95Very high111 Ų11172.1 Ų72.159%0.59437%0.365SS*.THydrogen-bonded Turntrans-95-12.4-179.6-71-25.4000113.6D10 P14 N93D10-N12 PolarHBondContact O-N 3.43Å; D10-N12 PolarHBondContact OD1-N 2.84Å; N12-P14 WeakPolarHBondContact O-CD 3.44Å; N12-N93 PolarHBondContact ND2-ND2 2.94Å; N12-N93 PolarHBondContact ND2-OD1 2.94Å; N12-N93 VanDerWaalsContact ND2-OD1 3.1Å
13S94Very high95.2Very high68 Ų6864.8 Ų64.848%0.47634%0.337SS..SBendtrans-12371.8-174.8-53.60000110.9D10D10-S13 PolarHBondContact O-N 2.77Å; D10-S13 WeakPolarHBondContact OD2-CB 3.14Å; D10-S13 PolarHBondContact OD2-OG 2.86Å
14P94.4Very high95.3Very high83 Ų8365.1 Ų65.154%0.53934%0.339SS..  trans-61.8142.117925.8-33.7000111.5Y8 N12Y8-P14 HydrophobicContact CE1-CB 3.8Å; N12-P14 WeakPolarHBondContact O-CD 3.44Å
15T95.4Very high95.4Very high62 Ų6269 Ų6938%0.3835%0.353SS..  trans-105.2177.8177.276.40000111Y17 S18T15-Y17 PolarHBondContact O-N 3.28Å; T15-Y17 VanDerWaalsContact O-N 3.09Å; T15-Y17 PolarHBondContact OG1-N 2.74Å; T15-Y17 VanDerWaalsContact OG1-N 3.16Å; T15-S18 PolarHBondContact N-OG 3.04Å; T15-S18 WeakPolarHBondContact O-CB 3.42Å; T15-S18 PolarHBondContact O-N 2.87Å; T15-S18 PolarHBondContact OG1-OG 3.05Å
16R95.6Very high95.5Very high193 Ų19367.4 Ų67.473%0.72835%0.349SS*.THydrogen-bonded Turntrans-58.8-20.117268.7-179.4-65.7-148.90.5114R19R16-R19 PolarHBondContact O-NH1 3.1Å; R16-R19 PolarHBondContact O-NH2 3.2Å
17Y95.8Very high95.6Very high64 Ų6468.7 Ų68.725%0.25136%0.355SS..THydrogen-bonded Turntrans-90.3-17.1179.2-56.1-72.2000112.8T15 R19 H56 I57T15-Y17 PolarHBondContact O-N 3.28Å; T15-Y17 VanDerWaalsContact O-N 3.09Å; T15-Y17 PolarHBondContact OG1-N 2.74Å; T15-Y17 VanDerWaalsContact OG1-N 3.16Å; Y17-R19 PolarHBondContact O-N 3.23Å; Y17-H56 HydrophobicContact CD2-CB 4.43Å; Y17-H56 AromaticContact CD2-CE1 3.51Å; Y17-H56 AromaticContact CD2-CG 3.77Å; Y17-H56 AromaticContact CD2-ND1 3.26Å; Y17-H56 VanDerWaalsContact CD2-ND1 3.26Å; Y17-H56 WeakPolarHBondContact CD2-ND1 3.19Å; Y17-H56 AromaticContact CE2-CE1 3.46Å; Y17-H56 VanDerWaalsContact CE2-CE1 3.46Å; Y17-H56 WeakPolarHBondContact CE2-CE1 3.42Å; Y17-H56 AromaticContact CE2-ND1 3.5Å; Y17-H56 WeakPolarHBondContact CE2-ND1 3.36Å; Y17-H56 HydrophobicContact CG-CB 4.12Å; Y17-H56 AromaticContact CG-CG 3.94Å; Y17-H56 AromaticContact CG-ND1 3.62Å; Y17-I57 VanDerWaalsContact O-CD1 3.32Å; Y17-I57 WeakPolarHBondContact O-CD1 3.33Å
18S96.3Very high95.7Very high13 Ų1372 Ų729%0.09137%0.372CS..  trans-66.6132.4-176.1-60.20000111.8L6 G7 T15L6-S18 WeakPolarHBondContact O-CA 3.33Å; G7-S18 PolarHBondContact O-OG 2.93Å; G7-S18 VanDerWaalsContact O-OG 3.13Å; T15-S18 PolarHBondContact N-OG 3.04Å; T15-S18 WeakPolarHBondContact O-CB 3.42Å; T15-S18 PolarHBondContact O-N 2.87Å; T15-S18 PolarHBondContact OG1-OG 3.05Å
19R96.5Very high95.8Very high110 Ų11073.8 Ų73.842%0.41538%0.381SS..EExtended strand (participates in β ladder)trans-134.2138.6179.5-63.5-66.1178.7-85.2-2.9110.2M5 L6 R16 Y17 M21 I57M5-R19 WeakPolarHBondContact CA-O 3.44Å; L6-R19 PolarHBondContact N-O 3.16Å; L6-R19 PolarHBondContact O-N 2.96Å; R16-R19 PolarHBondContact O-NH1 3.1Å; R16-R19 PolarHBondContact O-NH2 3.2Å; Y17-R19 PolarHBondContact O-N 3.23Å; R19-M21 HydrophobicContact CB-SD 4.2Å; R19-I57 HydrophobicContact CB-CD1 4.43Å; R19-I57 HydrophobicContact CG-CD1 4.02Å
20T96.3Very high96Very high79 Ų7978.3 Ų78.349%0.48539%0.394SS..EExtended strand (participates in β ladder)trans-111115.7168.1-64.50000108.4H3H3-T20 HydrophobicContact CB-CG2 4.04Å
21M96.5Very high96.2Very high22 Ų2277.6 Ų77.611%0.10839%0.39CS..EExtended strand (participates in β ladder)trans-106.5137.8-173.9-59.7-53.6-4500110.7H3 V4 L6 R19 L47 S49 V51H3-M21 CarbonylContact C-O 3.53Å; H3-M21 WeakPolarHBondContact CA-O 3.22Å; V4-M21 PolarHBondContact N-O 2.88Å; V4-M21 PolarHBondContact O-N 2.91Å; L6-M21 HydrophobicContact CD1-CG 3.87Å; R19-M21 HydrophobicContact CB-SD 4.2Å; M21-L47 HydrophobicContact CB-CD1 4.19Å; M21-L47 HydrophobicContact CB-CD2 3.93Å; M21-L47 HydrophobicContact CG-CD1 4.22Å; M21-S49 WeakPolarHBondContact CE-OG 3.49Å; M21-V51 HydrophobicContact CE-CG2 4.43Å; M21-V51 HydrophobicContact CG-CG2 3.9Å; M21-V51 HydrophobicContact SD-CG2 4.11Å
22S97.8Very high96.4Very high34 Ų3479.5 Ų79.524%0.23839%0.394CS..EExtended strand (participates in β ladder)trans-81.3138.1172-640000111H3 R48H3-S22 PolarHBondContact CE1-OG 3.35Å; S22-R48 PolarHBondContact O-N 2.82Å
23V98.1Very high96.4Very high10 Ų1077.7 Ų77.76%0.06138%0.384CS..EExtended strand (participates in β ladder)trans-82.7129.5173.2179.40000109.7Y2 V4 K25 V26 L45Y2-V23 PolarHBondContact O-N 2.92Å; V4-V23 HydrophobicContact CG2-CG2 3.79Å; V23-K25 WeakPolarHBondContact CG1-O 3.41Å; V23-V26 HydrophobicContact CG1-CG2 4.12Å; V23-L45 HydrophobicContact CG1-CB 4.42Å; V23-L45 HydrophobicContact CG1-CD2 4.36Å
24Q97.8Very high96.4Very high119 Ų11982.6 Ų82.656%0.55639%0.392SS*.EExtended strand (participates in β ladder)trans-84.2-45.6173-172175.627.500111.4Q46 R48Q24-Q46 WeakPolarHBondContact CB-O 3.27Å; Q24-Q46 PolarHBondContact N-O 2.86Å; Q24-R48 HydrophobicContact CB-CB 4.43Å; Q24-R48 HydrophobicContact CB-CG 3.71Å; Q24-R48 HydrophobicContact CG-CG 4.33Å
25K97.8Very high96.3Very high116 Ų11685.7 Ų85.750%0.50440%0.398SS..EExtended strand (participates in β ladder)trans-147.2139-173-168.2179.6179.8-177.20110.7V23 I27 Q46V23-K25 WeakPolarHBondContact CG1-O 3.41Å; K25-I27 HydrophobicContact CD-CD1 4.28Å; K25-I27 HydrophobicContact CD-CG1 3.93Å; K25-I27 HydrophobicContact CG-CG1 3.99Å; K25-Q46 HydrophobicContact CB-CB 4.04Å; K25-Q46 PolarHBondContact N-O 2.92Å; K25-Q46 PolarHBondContact O-N 3.5Å
26V97.6Very high96Very high60 Ų6084.1 Ų84.136%0.36439%0.386SS..EExtended strand (participates in β ladder)trans-101.8124.5168.5-176.70000107.2Y2 V23 V28 V43 L45Y2-V26 HydrophobicContact CD2-CG2 4.01Å; Y2-V26 HydrophobicContact CE2-CG2 4.16Å; V23-V26 HydrophobicContact CG1-CG2 4.12Å; V26-V28 HydrophobicContact CG1-CG2 4.24Å; V26-V43 HydrophobicContact CG1-CG2 3.46Å; V26-V43 VanDerWaalsContact CG1-CG2 3.46Å; V26-L45 HydrophobicContact CB-CD2 4.31Å; V26-L45 HydrophobicContact CG1-CD2 4.03Å; V26-L45 HydrophobicContact CG2-CD2 3.87Å
27I97.9Very high95.6Very high71 Ų7180.3 Ų80.336%0.36438%0.384SS..EExtended strand (participates in β ladder)trans-117.997-177.9-54168000107.5K25 V43 L44K25-I27 HydrophobicContact CD-CD1 4.28Å; K25-I27 HydrophobicContact CD-CG1 3.93Å; K25-I27 HydrophobicContact CG-CG1 3.99Å; I27-V43 WeakPolarHBondContact O-CG2 3.33Å; I27-L44 HydrophobicContact CB-CB 4.24Å; I27-L44 PolarHBondContact N-O 2.82Å; I27-L44 PolarHBondContact O-N 3.4Å
28V97.4Very high95.2Very high85 Ų8583.1 Ų83.152%0.51540%0.4SS..EExtended strand (participates in β ladder)trans-78.1142.6179.1-1760000109.7V26 K30 Y32 V43V26-V28 HydrophobicContact CG1-CG2 4.24Å; V28-K30 PolarHBondContact O-N 3.42Å; V28-Y32 HydrophobicContact CG1-CD1 4.26Å; V28-Y32 HydrophobicContact CG1-CG 4.21Å; V28-V43 HydrophobicContact CG2-CG2 4.2Å
29H97.1Very high95Very high73 Ų7382.6 Ų82.634%0.33840%0.397SS..  trans-56.9132173.5-166-90000110.9D31 Y32 S40 I42H29-D31 IonicContact CE1-OD2 2.86Å; H29-D31 PolarHBondContact ND1-N 2.68Å; H29-D31 VanDerWaalsContact ND1-N 3.16Å; H29-D31 PolarHBondContact O-N 3.08Å; H29-D31 VanDerWaalsContact O-N 3.1Å; H29-Y32 WeakPolarHBondContact O-CB 3.38Å; H29-Y32 PolarHBondContact O-N 3.31Å; H29-S40 VanDerWaalsContact ND1-CB 3.27Å; H29-S40 WeakPolarHBondContact ND1-CB 3.39Å; H29-I42 HydrophobicContact CB-CG2 3.76Å; H29-I42 WeakPolarHBondContact CB-O 3.49Å; H29-I42 PolarHBondContact N-O 3.08Å
30K97.3Very high94.9Very high176 Ų17678.8 Ų78.877%0.76539%0.386SS*.THydrogen-bonded Turntrans-59.9-25-175.166.7179.8-177-179.40114V28V28-K30 PolarHBondContact O-N 3.42Å
31D96.8Very high94.7Very high21 Ų2180.5 Ų80.511%0.11239%0.393CS..THydrogen-bonded Turntrans-10511.8-178.4-58.2-51.8000112.9H29 N33 R34 F35H29-D31 IonicContact CE1-OD2 2.86Å; H29-D31 PolarHBondContact ND1-N 2.68Å; H29-D31 VanDerWaalsContact ND1-N 3.16Å; H29-D31 PolarHBondContact O-N 3.08Å; H29-D31 VanDerWaalsContact O-N 3.1Å; D31-N33 PolarHBondContact O-N 2.98Å; D31-R34 HydrophobicContact CB-CB 4.18Å; D31-R34 WeakPolarHBondContact O-CB 3.44Å; D31-R34 PolarHBondContact O-N 3.02Å; D31-R34 WeakPolarHBondContact OD1-CD 3.42Å; D31-R34 IonicContact OD1-CZ 3.98Å; D31-R34 IonicContact OD1-NE 2.77Å; D31-R34 IonicContact OD1-NH1 3.89Å; D31-R34 PolarHBondContact OD1-NH1 3.49Å; D31-F35 HydrophobicContact CB-CD2 4.24Å; D31-F35 HydrophobicContact CB-CE2 3.79Å
32Y95.6Very high94.6Very high99 Ų9984.4 Ų84.439%0.38841%0.413SS..THydrogen-bonded Turntrans-53.2125.8175176.1-114.6000111V28 H29 R34 G39 D41V28-Y32 HydrophobicContact CG1-CD1 4.26Å; V28-Y32 HydrophobicContact CG1-CG 4.21Å; H29-Y32 WeakPolarHBondContact O-CB 3.38Å; H29-Y32 PolarHBondContact O-N 3.31Å; Y32-R34 PolarHBondContact O-N 2.85Å; Y32-G39 WeakPolarHBondContact CA-O 3.32Å; Y32-D41 HydrophobicContact CD2-CB 4.5Å; Y32-D41 HydrophobicContact CE2-CB 4.21Å; Y32-D41 WeakPolarHBondContact CE2-OD1 3.07Å
33N92.9Very high94.5Very high73 Ų7386.2 Ų86.239%0.3942%0.423SS..THydrogen-bonded Turntrans56.514.1-176.2-73.7-27000115.6D31 H36 Q38 G39D31-N33 PolarHBondContact O-N 2.98Å; N33-H36 WeakPolarHBondContact CA-O 3.28Å; N33-Q38 WeakPolarHBondContact OD1-CA 3.37Å; N33-Q38 PolarHBondContact OD1-N 3.13Å; N33-G39 PolarHBondContact N-O 3.41Å
34R93.8Very high94.4Very high171 Ų17191.2 Ų91.265%0.64545%0.448SS*.THydrogen-bonded Turntrans-77.7-42.5-174.4-173.8-179.3-177.4-1790.1112.6D31 Y32D31-R34 HydrophobicContact CB-CB 4.18Å; D31-R34 WeakPolarHBondContact O-CB 3.44Å; D31-R34 PolarHBondContact O-N 3.02Å; D31-R34 WeakPolarHBondContact OD1-CD 3.42Å; D31-R34 IonicContact OD1-CZ 3.98Å; D31-R34 IonicContact OD1-NE 2.77Å; D31-R34 IonicContact OD1-NH1 3.89Å; D31-R34 PolarHBondContact OD1-NH1 3.49Å; Y32-R34 PolarHBondContact O-N 2.85Å
35F91.7Very high94.4Very high148 Ų14889.5 Ų89.565%0.64944%0.443SS*.SBendtrans-101.5-30.5-173.3-59.6-67000112.9D31D31-F35 HydrophobicContact CB-CD2 4.24Å; D31-F35 HydrophobicContact CB-CE2 3.79Å
36H89.3Confident94.4Very high29 Ų2988.3 Ų88.313%0.13444%0.439CS..SBendtrans-157.6163.3171.354.291.2000109.9N33 Q38 G39 Y126 D128N33-H36 WeakPolarHBondContact CA-O 3.28Å; H36-Q38 PolarHBondContact O-N 2.91Å; H36-G39 WeakPolarHBondContact CE1-CA 3.26Å; H36-G39 WeakPolarHBondContact ND1-CA 3.5Å; H36-G39 PolarHBondContact ND1-N 3.26Å; H36-G39 PolarHBondContact O-N 3.07Å; H36-G39 VanDerWaalsContact O-N 3.08Å; H36-Y126 HydrophobicContact CB-CD2 4.45Å; H36-Y126 HydrophobicContact CB-CE1 3.93Å; H36-Y126 HydrophobicContact CB-CE2 3.73Å; H36-Y126 VanDerWaalsContact CB-CZ 3.42Å; H36-Y126 WeakPolarHBondContact CB-OH 3.24Å; H36-Y126 AromaticContact CD2-CD1 3.69Å; H36-Y126 AromaticContact CD2-CE1 3.82Å; H36-Y126 AromaticContact CD2-CG 3.8Å; H36-Y126 AromaticContact CE1-CD2 3.34Å; H36-Y126 WeakPolarHBondContact CE1-CD2 3.32Å; H36-Y126 AromaticContact CE1-CE2 3.89Å; H36-Y126 AromaticContact CE1-CG 3.49Å; H36-Y126 VanDerWaalsContact CE1-CG 3.49Å; H36-Y126 AromaticContact CG-CD2 3.72Å; H36-Y126 AromaticContact CG-CE1 3.8Å; H36-Y126 AromaticContact CG-CE2 3.48Å; H36-Y126 VanDerWaalsContact CG-CE2 3.48Å; H36-Y126 AromaticContact CG-CG 3.96Å; H36-Y126 AromaticContact CG-CZ 3.53Å; H36-Y126 AromaticContact ND1-CD2 3.28Å; H36-Y126 VanDerWaalsContact ND1-CD2 3.28Å; H36-Y126 WeakPolarHBondContact ND1-CD2 3.44Å; H36-Y126 AromaticContact ND1-CE2 3.33Å; H36-Y126 VanDerWaalsContact ND1-CE2 3.33Å; H36-Y126 WeakPolarHBondContact ND1-CE2 3.36Å; H36-Y126 AromaticContact ND1-CG 3.8Å; H36-Y126 AromaticContact ND1-CZ 3.9Å; H36-Y126 AromaticContact NE2-CD1 3.85Å; H36-Y126 AromaticContact NE2-CD2 3.86Å; H36-Y126 AromaticContact NE2-CG 3.54Å; H36-D128 IonicContact CE1-OD1 3.55Å; H36-D128 PolarHBondContact CE1-OD1 3.16Å; H36-D128 IonicContact CE1-OD2 3.62Å; H36-D128 IonicContact NE2-OD1 3.85Å; H36-D128 PolarHBondContact NE2-OD1 3.09Å; H36-D128 IonicContact NE2-OD2 3.71Å
37T87.7Confident94.4Very high114 Ų11487.8 Ų87.870%0.69943%0.433SS*.THydrogen-bonded Turntrans-56.5133.6172.5-51.80000110G39T37-G39 PolarHBondContact O-N 3.26Å
38Q87.4Confident94.4Very high123 Ų12390.9 Ų90.958%0.57544%0.441SS*.THydrogen-bonded Turntrans57.919-175.7-65.1165.9-7.500114.6N33 H36 D41N33-Q38 WeakPolarHBondContact OD1-CA 3.37Å; N33-Q38 PolarHBondContact OD1-N 3.13Å; H36-Q38 PolarHBondContact O-N 2.91Å; Q38-D41 WeakPolarHBondContact O-CB 3.46Å
39G92.1Very high94.4Very high2 Ų290 Ų902%0.02144%0.439CS..THydrogen-bonded Turntrans-74.7145173.100000112.3Y32 N33 H36 T37 D41Y32-G39 WeakPolarHBondContact CA-O 3.32Å; N33-G39 PolarHBondContact N-O 3.41Å; H36-G39 WeakPolarHBondContact CE1-CA 3.26Å; H36-G39 WeakPolarHBondContact ND1-CA 3.5Å; H36-G39 PolarHBondContact ND1-N 3.26Å; H36-G39 PolarHBondContact O-N 3.07Å; H36-G39 VanDerWaalsContact O-N 3.08Å; T37-G39 PolarHBondContact O-N 3.26Å; G39-D41 PolarHBondContact O-N 3.24Å
40S93.6Very high94.3Very high29 Ų2992.1 Ų92.120%0.20346%0.461CS..THydrogen-bonded Turntrans49.743.7-174.3-54.10000113.3H29 I42 D128H29-S40 VanDerWaalsContact ND1-CB 3.27Å; H29-S40 WeakPolarHBondContact ND1-CB 3.39Å; S40-I42 PolarHBondContact O-N 3.23Å; S40-D128 PolarHBondContact N-OD2 3.03Å
41D92.7Very high94.2Very high115 Ų11585.2 Ų85.262%0.61543%0.434SS*.  trans-74.173.2-179.3-166.920.7000111.7Y32 Q38 G39Y32-D41 HydrophobicContact CD2-CB 4.5Å; Y32-D41 HydrophobicContact CE2-CB 4.21Å; Y32-D41 WeakPolarHBondContact CE2-OD1 3.07Å; Q38-D41 WeakPolarHBondContact O-CB 3.46Å; G39-D41 PolarHBondContact O-N 3.24Å
42I94Very high94.1Very high105 Ų10592 Ų9254%0.53847%0.465SS..  trans-143.8142.6179.2-168.9170.1000110.8H29 S40H29-I42 HydrophobicContact CB-CG2 3.76Å; H29-I42 WeakPolarHBondContact CB-O 3.49Å; H29-I42 PolarHBondContact N-O 3.08Å; S40-I42 PolarHBondContact O-N 3.23Å
43V95.6Very high94.2Very high72 Ų7295.1 Ų95.144%0.43648%0.477SS..EExtended strand (participates in β ladder)trans-139.6143.8179.165.10000110.2V26 I27 V28 L45V26-V43 HydrophobicContact CG1-CG2 3.46Å; V26-V43 VanDerWaalsContact CG1-CG2 3.46Å; I27-V43 WeakPolarHBondContact O-CG2 3.33Å; V28-V43 HydrophobicContact CG2-CG2 4.2Å; V43-L45 HydrophobicContact CG2-CD2 4.44Å
44L97Very high94.3Very high114 Ų11493 Ų9360%0.59747%0.468SS*.EExtended strand (participates in β ladder)trans-105.4133.5170.4-62174.2000110.2I27I27-L44 HydrophobicContact CB-CB 4.24Å; I27-L44 PolarHBondContact N-O 2.82Å; I27-L44 PolarHBondContact O-N 3.4Å
45L97.2Very high94.4Very high84 Ų8489 Ų8944%0.4447%0.466SS..EExtended strand (participates in β ladder)trans-105.1111.9173.7-57.5-178.4000109.2V4 V23 V26 V43V4-L45 HydrophobicContact CG2-CD1 3.81Å; V23-L45 HydrophobicContact CG1-CB 4.42Å; V23-L45 HydrophobicContact CG1-CD2 4.36Å; V26-L45 HydrophobicContact CB-CD2 4.31Å; V26-L45 HydrophobicContact CG1-CD2 4.03Å; V26-L45 HydrophobicContact CG2-CD2 3.87Å; V43-L45 HydrophobicContact CG2-CD2 4.44Å
46Q98Very high94.5Very high91 Ų9186.3 Ų86.343%0.42546%0.455SS..EExtended strand (participates in β ladder)trans-83.6119.2172.5-173.7177.614.400109Q24 K25Q24-Q46 WeakPolarHBondContact CB-O 3.27Å; Q24-Q46 PolarHBondContact N-O 2.86Å; K25-Q46 HydrophobicContact CB-CB 4.04Å; K25-Q46 PolarHBondContact N-O 2.92Å; K25-Q46 PolarHBondContact O-N 3.5Å
47L98Very high94.9Very high48 Ų4885.8 Ų85.825%0.25145%0.453SS..EExtended strand (participates in β ladder)trans-75.2148.9176.7-57-179.2000111.3V4 L6 M21 S49 V51V4-L47 HydrophobicContact CB-CD2 4.28Å; V4-L47 HydrophobicContact CG2-CD2 4.16Å; L6-L47 HydrophobicContact CD1-CD1 4.47Å; M21-L47 HydrophobicContact CB-CD1 4.19Å; M21-L47 HydrophobicContact CB-CD2 3.93Å; M21-L47 HydrophobicContact CG-CD1 4.22Å; L47-S49 WeakPolarHBondContact CB-O 3.42Å; L47-S49 PolarHBondContact O-N 3.25Å; L47-V51 HydrophobicContact CD1-CG2 3.44Å; L47-V51 VanDerWaalsContact CD1-CG2 3.44Å
48R97.4Very high95.3Very high137 Ų13786.4 Ų86.452%0.51745%0.452SS..SBendtrans-65.2-24.8176.3-76.4-170.9-177.31451.9113.4D1 S22 Q24D1-R48 IonicContact OD1-CZ 3.64Å; D1-R48 IonicContact OD1-NH1 3.38Å; D1-R48 IonicContact OD1-NH2 2.92Å; D1-R48 PolarHBondContact OD1-NH2 3.18Å; S22-R48 PolarHBondContact O-N 2.82Å; Q24-R48 HydrophobicContact CB-CB 4.43Å; Q24-R48 HydrophobicContact CB-CG 3.71Å; Q24-R48 HydrophobicContact CG-CG 4.33Å
49S97Very high95.7Very high67 Ų6784.4 Ų84.447%0.46945%0.45SS..SBendtrans-144.5154.8176.861.10000110.3M21 L47M21-S49 WeakPolarHBondContact CE-OG 3.49Å; L47-S49 WeakPolarHBondContact CB-O 3.42Å; L47-S49 PolarHBondContact O-N 3.25Å
50S96.3Very high95.7Very high116 Ų11688.8 Ų88.881%0.81149%0.485SS*.  trans-62153.1174.153.60000111.5
51V95.3Very high95.7Very high32 Ų3293.5 Ų93.519%0.19452%0.517CS..  trans-106.3134177.2-1770000108.9L6 M21 L47 I57L6-V51 HydrophobicContact CD1-CB 4.34Å; L6-V51 HydrophobicContact CD1-CG1 3.9Å; L6-V51 HydrophobicContact CD1-CG2 3.67Å; M21-V51 HydrophobicContact CE-CG2 4.43Å; M21-V51 HydrophobicContact CG-CG2 3.9Å; M21-V51 HydrophobicContact SD-CG2 4.11Å; L47-V51 HydrophobicContact CD1-CG2 3.44Å; L47-V51 VanDerWaalsContact CD1-CG2 3.44Å; V51-I57 HydrophobicContact CG1-CD1 4.23Å; V51-I57 HydrophobicContact CG1-CG2 3.8Å
52E94.8Very high95.6Very high163 Ų16394.3 Ų94.376%0.76253%0.526SS*.  trans-77.5130.1172.2-65.9-178168.100110.2
53Y96.3Very high95.4Very high164 Ų16493.4 Ų93.464%0.64353%0.527SS*.  trans-72149.2177.4-63.1-16.1000111.6I57 P59Y53-I57 WeakPolarHBondContact CA-O 3.34Å; Y53-P59 HydrophobicContact CE2-CG 4.27Å
54S95.4Very high95.2Very high30 Ų3097.7 Ų97.721%0.2154%0.542CS..BIsolated β-bridgetrans-150.6-179.2177.472.10000110.2H56 I57 L58S54-H56 PolarHBondContact O-N 3.39Å; S54-H56 VanDerWaalsContact O-N 3.08Å; S54-H56 PolarHBondContact OG-N 3.39Å; S54-I57 PolarHBondContact N-O 3.31Å; S54-I57 CarbonylContact O-C 3.44Å; S54-I57 PolarHBondContact O-N 3.38Å; S54-I57 VanDerWaalsContact O-O 3.09Å; S54-I57 PolarHBondContact OG-N 2.86Å; S54-L58 WeakPolarHBondContact O-CG 3.28Å
55S95.1Very high94.8Very high85 Ų85100.3 Ų100.359%0.59455%0.551SS**THydrogen-bonded Turntrans-61.1-14.8172.950.90000114.2
56H95.4Very high94.1Very high93 Ų93103 Ų10343%0.43157%0.566SS.*THydrogen-bonded Turntrans-117.8-1.5-179.4-61.866.9000113G7 Y17 S54G7-H56 WeakPolarHBondContact CA-O 3.09Å; Y17-H56 HydrophobicContact CD2-CB 4.43Å; Y17-H56 AromaticContact CD2-CE1 3.51Å; Y17-H56 AromaticContact CD2-CG 3.77Å; Y17-H56 AromaticContact CD2-ND1 3.26Å; Y17-H56 VanDerWaalsContact CD2-ND1 3.26Å; Y17-H56 WeakPolarHBondContact CD2-ND1 3.19Å; Y17-H56 AromaticContact CE2-CE1 3.46Å; Y17-H56 VanDerWaalsContact CE2-CE1 3.46Å; Y17-H56 WeakPolarHBondContact CE2-CE1 3.42Å; Y17-H56 AromaticContact CE2-ND1 3.5Å; Y17-H56 WeakPolarHBondContact CE2-ND1 3.36Å; Y17-H56 HydrophobicContact CG-CB 4.12Å; Y17-H56 AromaticContact CG-CG 3.94Å; Y17-H56 AromaticContact CG-ND1 3.62Å; S54-H56 PolarHBondContact O-N 3.39Å; S54-H56 VanDerWaalsContact O-N 3.08Å; S54-H56 PolarHBondContact OG-N 3.39Å
57I96.8Very high93.6Very high18 Ų18103.4 Ų103.49%0.09257%0.57CS.*BIsolated β-bridgetrans-134.4102.2178.2-58.5178.7000107.6L6 Y17 R19 V51 Y53 S54L6-I57 HydrophobicContact CB-CD1 3.91Å; L6-I57 HydrophobicContact CB-CG1 4.27Å; Y17-I57 VanDerWaalsContact O-CD1 3.32Å; Y17-I57 WeakPolarHBondContact O-CD1 3.33Å; R19-I57 HydrophobicContact CB-CD1 4.43Å; R19-I57 HydrophobicContact CG-CD1 4.02Å; V51-I57 HydrophobicContact CG1-CD1 4.23Å; V51-I57 HydrophobicContact CG1-CG2 3.8Å; Y53-I57 WeakPolarHBondContact CA-O 3.34Å; S54-I57 PolarHBondContact N-O 3.31Å; S54-I57 CarbonylContact O-C 3.44Å; S54-I57 PolarHBondContact O-N 3.38Å; S54-I57 VanDerWaalsContact O-O 3.09Å; S54-I57 PolarHBondContact OG-N 2.86Å
58L96.3Very high93Very high126 Ų126110.2 Ų110.266%0.6660%0.598SS**  trans-136.8147.3177.4-65.7172.8000109.4S54S54-L58 WeakPolarHBondContact O-CG 3.28Å
59P95.3Very high92.4Very high82 Ų82107.5 Ų107.553%0.53259%0.592SS.*PPolyproline II helixtrans-72.4146.8174.530.8-34.4000111.3Y53Y53-P59 HydrophobicContact CE2-CG 4.27Å
60A93.4Very high91.9Very high93 Ų93107.1 Ų107.177%0.76959%0.588SS**PPolyproline II helixtrans-78.9154.5165.200000110.7
61C92.4Very high91.5Very high129 Ų129108 Ų10887%0.87258%0.578SS**PPolyproline II helixtrans-74.7139.4174.4-61.90000110.6
62V91.4Very high91.1Very high132 Ų132113.7 Ų113.780%0.860%0.602SS**PPolyproline II helixtrans-92.5130.4170.2-1780000108.1
63P89.7Confident90.9Very high86 Ų86111.9 Ų111.956%0.55859%0.592SS**PPolyproline II helixtrans-63.8152.2177.124.7-32.5000112.1I67P63-I67 HydrophobicContact CB-CB 4.44Å; P63-I67 HydrophobicContact CB-CD1 4.3Å; P63-I67 HydrophobicContact CB-CG2 3.71Å
64E91.5Very high90.7Very high162 Ų162105.5 Ų105.576%0.75757%0.573SS**PPolyproline II helixtrans-64.9154.3169.9-67.4-177.2-177.900111.3N66 I67E64-N66 PolarHBondContact O-N 3.12Å; E64-I67 PolarHBondContact O-N 3.31Å
65E87Confident90.5Very high168 Ų168105.2 Ų105.279%0.78557%0.571SS**THydrogen-bonded Turntrans-58.2136173.7-159.4-168.8148.800110I67E65-I67 PolarHBondContact O-N 2.84Å
66N83.5Confident90.4Very high142 Ų142107.8 Ų107.876%0.75957%0.567SS**THydrogen-bonded Turntrans6124.5179.6-50.7-60.8000114.7E64 K68E64-N66 PolarHBondContact O-N 3.12Å; N66-K68 PolarHBondContact O-N 3.48Å
67I87.1Confident90.1Very high98 Ų98103.4 Ų103.450%0.50355%0.547SS..  trans-54.2133.5171.1-167.3166.3000110.1P63 E64 E65 I69P63-I67 HydrophobicContact CB-CB 4.44Å; P63-I67 HydrophobicContact CB-CD1 4.3Å; P63-I67 HydrophobicContact CB-CG2 3.71Å; E64-I67 PolarHBondContact O-N 3.31Å; E65-I67 PolarHBondContact O-N 2.84Å; I67-I69 HydrophobicContact CG2-CG1 4.49Å; I67-I69 PolarHBondContact O-N 3.35Å
68K85.5Confident89.8Confident192 Ų192105.2 Ų105.284%0.83556%0.562SS**  trans-80.7109.1170.3-67.8-173.2-178.6-1790108.4N66 P70N66-K68 PolarHBondContact O-N 3.48Å; K68-P70 WeakPolarHBondContact O-CD 3.2Å
69I86Confident89.4Confident79 Ų7999.4 Ų99.441%0.40553%0.532SS..PPolyproline II helixtrans-66.9122176.9-53.6-178.9000108.3I67 K71 I102 V130I67-I69 HydrophobicContact CG2-CG1 4.49Å; I67-I69 PolarHBondContact O-N 3.35Å; I69-K71 PolarHBondContact O-N 3.3Å; I69-I102 HydrophobicContact CG2-CD1 3.8Å; I69-I102 HydrophobicContact CG2-CG2 3.75Å; I69-V130 HydrophobicContact CD1-CB 4.24Å; I69-V130 HydrophobicContact CD1-CG1 3.9Å; I69-V130 HydrophobicContact CD1-CG2 3.26Å; I69-V130 HydrophobicContact CG2-CG1 4.39Å
70P86.2Confident89Confident59 Ų5998.9 Ų98.938%0.38352%0.519SS..PPolyproline II helixtrans-69.2125.7-17828-33.8000110.1K68 K73 I102K68-P70 WeakPolarHBondContact O-CD 3.2Å; P70-K73 HydrophobicContact CB-CB 4.12Å; P70-K73 HydrophobicContact CB-CD 4.08Å; P70-K73 HydrophobicContact CG-CB 4.01Å; P70-K73 HydrophobicContact CG-CD 3.45Å; P70-K73 VanDerWaalsContact CG-CD 3.45Å; P70-K73 HydrophobicContact CG-CG 4.36Å; P70-I102 WeakPolarHBondContact O-CB 3.48Å; P70-I102 WeakPolarHBondContact O-CG2 3.24Å
71K86.8Confident88.3Confident136 Ų13694.5 Ų94.559%0.59148%0.483SS*.THydrogen-bonded Turntrans-72.4153.9173-59.5-179.5-178.1-174.50110I69 K73I69-K71 PolarHBondContact O-N 3.3Å; K71-K73 PolarHBondContact O-N 3.33Å
72E86.9Confident87.2Confident151 Ų15191 Ų9171%0.70645%0.452SS*.THydrogen-bonded Turntrans60.718.3174.7-58.2173.3-17300113.8I102E72-I102 PolarHBondContact N-O 3.25Å
73K91.1Very high86Confident125 Ų12587.4 Ų87.454%0.54343%0.428SS..  trans-96.3140.2176-166.3-178.4178.3-178.50110.1P70 K71 I102P70-K73 HydrophobicContact CB-CB 4.12Å; P70-K73 HydrophobicContact CB-CD 4.08Å; P70-K73 HydrophobicContact CG-CB 4.01Å; P70-K73 HydrophobicContact CG-CD 3.45Å; P70-K73 VanDerWaalsContact CG-CD 3.45Å; P70-K73 HydrophobicContact CG-CG 4.36Å; K71-K73 PolarHBondContact O-N 3.33Å; K73-I102 HydrophobicContact CB-CD1 4.47Å; K73-I102 WeakPolarHBondContact O-CG1 3.4Å; K73-I102 PolarHBondContact O-N 3.36Å
74A92.1Very high84.8Confident29 Ų2989.9 Ų89.924%0.2443%0.426CS..EExtended strand (participates in β ladder)trans-63.3139169.500000111.5W76 E99 L100 I101A74-W76 HydrophobicContact CB-CH2 4.07Å; A74-W76 HydrophobicContact CB-CZ3 4.43Å; A74-E99 HydrophobicContact CB-CG 4.29Å; A74-L100 CarbonylContact C-O 3.45Å; A74-L100 WeakPolarHBondContact CA-O 3.16Å; A74-I101 HydrophobicContact CB-CD1 4.18Å
75C92.1Very high83.5Confident25 Ų2590.1 Ų90.117%0.16943%0.427CS..EExtended strand (participates in β ladder)trans-138.416917265.30000108.8E99 L100 I102C75-E99 WeakPolarHBondContact O-CA 3.2Å; C75-L100 PolarHBondContact N-O 3.06Å; C75-L100 PolarHBondContact O-N 3.16Å; C75-L100 PolarHBondContact SG-O 3.1Å; C75-L100 VanDerWaalsContact SG-O 3.37Å; C75-I102 HydrophobicContact CB-CD1 4.25Å; C75-I102 HydrophobicContact CB-CG1 4.03Å
76W91.2Very high82.5Confident139 Ų13988.1 Ų88.153%0.52742%0.422SS..EExtended strand (participates in β ladder)trans-128.5133.5-176.4-69.2-100.6000109.7A74 A98A74-W76 HydrophobicContact CB-CH2 4.07Å; A74-W76 HydrophobicContact CB-CZ3 4.43Å; W76-A98 WeakPolarHBondContact CA-O 2.99Å
77A89.9Confident81.6Confident0 Ų082.7 Ų82.70%039%0.394CS..EExtended strand (participates in β ladder)trans-102.2144.6162.200000108.7E97 A98 L100 I141 L146 L147A77-E97 CarbonylContact O-C 3.51Å; A77-E97 VanDerWaalsContact O-CA 3.24Å; A77-E97 WeakPolarHBondContact O-CA 3.45Å; A77-A98 PolarHBondContact N-O 2.92Å; A77-A98 PolarHBondContact O-N 3.15Å; A77-L100 HydrophobicContact CB-CD1 3.87Å; A77-I141 HydrophobicContact CB-CD1 3.98Å; A77-I141 HydrophobicContact CB-CG1 3.82Å; A77-L146 CarbonylContact C-O 3.57Å; A77-L146 VanDerWaalsContact CA-O 3.24Å; A77-L146 WeakPolarHBondContact CA-O 3.41Å; A77-L146 WeakPolarHBondContact CB-O 3.44Å; A77-L147 HydrophobicContact CB-CD2 3.87Å; A77-L147 HydrophobicContact CB-CG 4.04Å
78S89.8Confident80.4Confident57 Ų5789.9 Ų89.940%0.39942%0.415SS..EExtended strand (participates in β ladder)trans-138.1152.9177.4670000112.6Y96 L146S78-Y96 CarbonylContact C-O 3.59Å; S78-Y96 WeakPolarHBondContact CA-O 3.31Å; S78-Y96 WeakPolarHBondContact CB-O 3.01Å; S78-L146 PolarHBondContact N-O 2.65Å; S78-L146 PolarHBondContact O-N 3.06Å; S78-L146 VanDerWaalsContact O-O 3.09Å
79G88.7Confident79.4Confident3 Ų385.9 Ų85.93%0.03140%0.401CS..EExtended strand (participates in β ladder)trans161.5-178.6179.200000113.9L95 Y96G79-L95 VanDerWaalsContact CA-CD1 3.44Å; G79-Y96 PolarHBondContact N-O 3Å; G79-Y96 PolarHBondContact O-N 2.81Å
80W87.8Confident78.6Confident72 Ų7287.4 Ų87.427%0.27342%0.416SS..SBendtrans-103.120.7-178.7-64.2-86.6000111.9Y8 T9 L11 P92 N93 E94 L95 G144Y8-W80 VanDerWaalsContact O-CZ2 3.31Å; Y8-W80 WeakPolarHBondContact O-CZ2 3.37Å; T9-W80 PolarHBondContact O-NE1 3.42Å; L11-W80 HydrophobicContact CD1-CB 3.99Å; L11-W80 HydrophobicContact CD1-CD2 4.25Å; L11-W80 HydrophobicContact CD1-CG 3.74Å; L11-W80 HydrophobicContact CD2-CD2 4.18Å; L11-W80 HydrophobicContact CD2-CG 4.47Å; L11-W80 HydrophobicContact CD2-CZ2 4.31Å; L11-W80 HydrophobicContact CG-CD2 4.21Å; L11-W80 HydrophobicContact CG-CG 4Å; W80-P92 WeakPolarHBondContact O-CD 3.48Å; W80-P92 WeakPolarHBondContact O-CG 3.38Å; W80-N93 PolarHBondContact NE1-O 3.39Å; W80-N93 VanDerWaalsContact NE1-O 3.12Å; W80-E94 VanDerWaalsContact CD1-O 3.28Å; W80-L95 HydrophobicContact CD2-CD1 3.9Å; W80-L95 HydrophobicContact CE3-CD1 3.98Å; W80-L95 HydrophobicContact CH2-CD1 3.81Å; W80-L95 HydrophobicContact CZ2-CB 3.87Å; W80-L95 HydrophobicContact CZ2-CD1 3.72Å; W80-L95 HydrophobicContact CZ2-CD2 4.38Å; W80-L95 HydrophobicContact CZ2-CG 4.2Å; W80-L95 HydrophobicContact CZ3-CD1 3.93Å; W80-L95 VanDerWaalsContact NE1-N 3.2Å; W80-G144 PolarHBondContact N-O 3.12Å
81G77.2Confident77.8Confident1 Ų188.9 Ų88.91%0.0142%0.42CS..SBendtrans-85.2-178.6177.800000113.8P92 A143 G144G81-P92 WeakPolarHBondContact O-CG 3.27Å; G81-A143 WeakPolarHBondContact CA-O 3.32Å; G81-G144 PolarHBondContact N-O 3.39Å
82Y69.1Low77.2Confident56 Ų5683.8 Ų83.822%0.2240%0.401CS..BIsolated β-bridgetrans-80135.7174.4-57.5-62.6000111.2R84 I89 L91 C142 A143 L145Y82-R84 WeakPolarHBondContact CB-O 3.27Å; Y82-R84 PolarHBondContact O-N 3.26Å; Y82-I89 WeakPolarHBondContact CE1-O 3.37Å; Y82-I89 PolarHBondContact OH-O 2.69Å; Y82-L91 HydrophobicContact CD1-CD2 4.22Å; Y82-L91 HydrophobicContact CD2-CD2 3.97Å; Y82-L91 HydrophobicContact CE1-CD2 3.86Å; Y82-L91 HydrophobicContact CE1-CG 4.29Å; Y82-L91 HydrophobicContact CE2-CD2 3.56Å; Y82-L91 HydrophobicContact CE2-CG 4.22Å; Y82-L91 HydrophobicContact CG-CD2 4.27Å; Y82-L91 PolarHBondContact OH-N 3.06Å; Y82-C142 PolarHBondContact N-O 3Å; Y82-C142 WeakPolarHBondContact O-CB 3.28Å; Y82-C142 PolarHBondContact O-N 3.12Å; Y82-A143 HydrophobicContact CD2-CB 3.79Å; Y82-A143 HydrophobicContact CE2-CB 4.36Å; Y82-L145 VanDerWaalsContact O-CD1 3.24Å; Y82-L145 WeakPolarHBondContact O-CD1 3.45Å
83L65.9Low77.1Confident56 Ų5680 Ų8029%0.29339%0.386SS..SBendtrans-74.9-6.6172.9-63.1171.2000113.5Y96 A98 S140 L145L83-Y96 HydrophobicContact CD1-CD1 3.94Å; L83-Y96 HydrophobicContact CD1-CG 4.16Å; L83-A98 HydrophobicContact CD2-CB 4.45Å; L83-S140 CarbonylContact C-O 3.53Å; L83-S140 PolarHBondContact O-N 3.07Å; L83-L145 HydrophobicContact CD2-CD1 3.61Å; L83-L145 HydrophobicContact CD2-CD2 4.1Å; L83-L145 HydrophobicContact CD2-CG 4.49Å; L83-L145 HydrophobicContact CG-CD1 4.43Å
84R65.3Low77Confident137 Ų13779.5 Ų79.552%0.51739%0.385SS..SBendtrans-147.9144.1-178.4-62.7-174.5-72.9175.3-1.6111.8Y82 D86 V87Y82-R84 WeakPolarHBondContact CB-O 3.27Å; Y82-R84 PolarHBondContact O-N 3.26Å; R84-D86 VanDerWaalsContact CB-OD1 3.28Å; R84-D86 WeakPolarHBondContact CB-OD1 3.22Å; R84-V87 HydrophobicContact CB-CG2 3.83Å
85E64.7Low76.9Confident168 Ų16881.2 Ų81.279%0.78539%0.39SS*.THydrogen-bonded Turntrans-70.2-29.2-179.4-68.5-169.916400114V87 C142E85-V87 VanDerWaalsContact C-N 3.28Å; E85-V87 PolarHBondContact O-N 2.94Å; E85-C142 HydrophobicContact CG-CB 4.3Å; E85-C142 WeakPolarHBondContact CG-SG 3.5Å
86D66.5Low76.7Confident125 Ų12584.4 Ų84.467%0.66840%0.399SS*.THydrogen-bonded Turntrans-83.9-2.2-174.167.3-31.5000113.6R84R84-D86 VanDerWaalsContact CB-OD1 3.28Å; R84-D86 WeakPolarHBondContact CB-OD1 3.22Å
87V64.4Low76.6Confident28 Ų2884.5 Ų84.517%0.1741%0.406CS..  trans-96.6105.9-174.1179.70000111R84 E85 I89R84-V87 HydrophobicContact CB-CG2 3.83Å; E85-V87 VanDerWaalsContact C-N 3.28Å; E85-V87 PolarHBondContact O-N 2.94Å; V87-I89 HydrophobicContact CG1-CB 3.78Å; V87-I89 HydrophobicContact CG1-CD1 3.51Å; V87-I89 HydrophobicContact CG1-CG1 3.52Å; V87-I89 PolarHBondContact O-N 2.73Å
88R60.8Low76.4Confident250 Ų25084.5 Ų84.594%0.94341%0.406SS*.  trans-96.963.1169.4-70.9-179.6128.6175.6-0.1111.6
89I65.4Low76.4Confident107 Ų10786.3 Ų86.355%0.54941%0.408SS..SBendtrans-109162.3176.1-62.4177.9000107.7Y82 V87 L91Y82-I89 WeakPolarHBondContact CE1-O 3.37Å; Y82-I89 PolarHBondContact OH-O 2.69Å; V87-I89 HydrophobicContact CG1-CB 3.78Å; V87-I89 HydrophobicContact CG1-CD1 3.51Å; V87-I89 HydrophobicContact CG1-CG1 3.52Å; V87-I89 PolarHBondContact O-N 2.73Å; I89-L91 PolarHBondContact O-N 2.78Å
90P67.8Low76.5Confident111 Ų11186.4 Ų86.472%0.72141%0.407SS*.PPolyproline II helixtrans-52.6143170.4-27.435.6000111.7
91L69.4Low76.8Confident90 Ų9085 Ų8547%0.47141%0.405SS..PPolyproline II helixtrans-54.4137.7175.1-76.9167.9000109.4Y82 I89Y82-L91 HydrophobicContact CD1-CD2 4.22Å; Y82-L91 HydrophobicContact CD2-CD2 3.97Å; Y82-L91 HydrophobicContact CE1-CD2 3.86Å; Y82-L91 HydrophobicContact CE1-CG 4.29Å; Y82-L91 HydrophobicContact CE2-CD2 3.56Å; Y82-L91 HydrophobicContact CE2-CG 4.22Å; Y82-L91 HydrophobicContact CG-CD2 4.27Å; Y82-L91 PolarHBondContact OH-N 3.06Å; I89-L91 PolarHBondContact O-N 2.78Å
92P75.4Confident77.5Confident29 Ų2986 Ų8619%0.18841%0.41CS..PPolyproline II helixtrans-62.7141.3176.423.3-29.9000111W80 G81 Y96W80-P92 WeakPolarHBondContact O-CD 3.48Å; W80-P92 WeakPolarHBondContact O-CG 3.38Å; G81-P92 WeakPolarHBondContact O-CG 3.27Å; P92-Y96 HydrophobicContact CB-CD2 3.81Å; P92-Y96 HydrophobicContact CB-CE2 3.34Å; P92-Y96 HydrophobicContact CG-CD2 3.82Å; P92-Y96 HydrophobicContact CG-CE2 3.85Å
93N84.8Confident78.6Confident72 Ų7283.7 Ų83.739%0.38540%0.401SS..SBendtrans-84.2-24.6171-56.1-60000111.5D10 L11 N12 W80D10-N93 CarbonylContact C-O 3.52Å; D10-N93 VanDerWaalsContact CA-O 3.27Å; D10-N93 WeakPolarHBondContact CA-O 3.24Å; D10-N93 WeakPolarHBondContact OD1-CB 3.39Å; L11-N93 HydrophobicContact CB-CB 4.49Å; L11-N93 PolarHBondContact N-O 3.36Å; N12-N93 PolarHBondContact ND2-ND2 2.94Å; N12-N93 PolarHBondContact ND2-OD1 2.94Å; N12-N93 VanDerWaalsContact ND2-OD1 3.1Å; W80-N93 PolarHBondContact NE1-O 3.39Å; W80-N93 VanDerWaalsContact NE1-O 3.12Å
94E89.4Confident79.8Confident114 Ų11481.9 Ų81.953%0.53339%0.393SS..BIsolated β-bridgetrans-81.9142.8175.6-65.1-179.8-175.200111.1T9 W80 Y96T9-E94 CarbonylContact O-C 3.46Å; T9-E94 WeakPolarHBondContact O-CA 3.46Å; W80-E94 VanDerWaalsContact CD1-O 3.28Å; E94-Y96 HydrophobicContact CB-CE2 4.28Å; E94-Y96 WeakPolarHBondContact O-CD2 3.46Å; E94-Y96 WeakPolarHBondContact O-CE2 3.16Å
95L89.8Confident81Confident65 Ų6576.7 Ų76.734%0.3438%0.376SS..  trans-72.7126.4176.3-179.967.5000108.7T9 G79 W80T9-L95 WeakPolarHBondContact O-CB 3.4Å; T9-L95 PolarHBondContact O-N 3.39Å; G79-L95 VanDerWaalsContact CA-CD1 3.44Å; W80-L95 HydrophobicContact CD2-CD1 3.9Å; W80-L95 HydrophobicContact CE3-CD1 3.98Å; W80-L95 HydrophobicContact CH2-CD1 3.81Å; W80-L95 HydrophobicContact CZ2-CB 3.87Å; W80-L95 HydrophobicContact CZ2-CD1 3.72Å; W80-L95 HydrophobicContact CZ2-CD2 4.38Å; W80-L95 HydrophobicContact CZ2-CG 4.2Å; W80-L95 HydrophobicContact CZ3-CD1 3.93Å; W80-L95 VanDerWaalsContact NE1-N 3.2Å
96Y87.4Confident82.2Confident93 Ų9374.2 Ų74.237%0.36537%0.368SS..EExtended strand (participates in β ladder)trans-106.6155.8173.1-73.3-83.7000111.1S78 G79 L83 P92 E94S78-Y96 CarbonylContact C-O 3.59Å; S78-Y96 WeakPolarHBondContact CA-O 3.31Å; S78-Y96 WeakPolarHBondContact CB-O 3.01Å; G79-Y96 PolarHBondContact N-O 3Å; G79-Y96 PolarHBondContact O-N 2.81Å; L83-Y96 HydrophobicContact CD1-CD1 3.94Å; L83-Y96 HydrophobicContact CD1-CG 4.16Å; P92-Y96 HydrophobicContact CB-CD2 3.81Å; P92-Y96 HydrophobicContact CB-CE2 3.34Å; P92-Y96 HydrophobicContact CG-CD2 3.82Å; P92-Y96 HydrophobicContact CG-CE2 3.85Å; E94-Y96 HydrophobicContact CB-CE2 4.28Å; E94-Y96 WeakPolarHBondContact O-CD2 3.46Å; E94-Y96 WeakPolarHBondContact O-CE2 3.16Å
97E88.1Confident83.3Confident141 Ų14172.3 Ų72.366%0.65936%0.355SS*.EExtended strand (participates in β ladder)trans-125.4146.7169.263.9-179.8-158.200110.7A77A77-E97 CarbonylContact O-C 3.51Å; A77-E97 VanDerWaalsContact O-CA 3.24Å; A77-E97 WeakPolarHBondContact O-CA 3.45Å
98A87.1Confident84.5Confident0 Ų071.6 Ų71.60%035%0.351CS..EExtended strand (participates in β ladder)trans-127.5118.7175.500000109.1W76 A77 L83 K139W76-A98 WeakPolarHBondContact CA-O 2.99Å; A77-A98 PolarHBondContact N-O 2.92Å; A77-A98 PolarHBondContact O-N 3.15Å; L83-A98 HydrophobicContact CD2-CB 4.45Å; A98-K139 HydrophobicContact CB-CB 4.35Å; A98-K139 HydrophobicContact CB-CD 4.25Å
99E90.1Very high85.8Confident95 Ų9564.1 Ų64.144%0.44433%0.325SS..EExtended strand (participates in β ladder)trans-72.4132.5167.3-174.3179.9170.800109.9A74 C75A74-E99 HydrophobicContact CB-CG 4.29Å; C75-E99 WeakPolarHBondContact O-CA 3.2Å
100L91.1Very high86.9Confident4 Ų462.1 Ų62.12%0.02133%0.331CS..EExtended strand (participates in β ladder)trans-138.5158.4-176.2-58166.9000109.4A74 C75 A77 A132 D134 I141 L147A74-L100 CarbonylContact C-O 3.45Å; A74-L100 WeakPolarHBondContact CA-O 3.16Å; C75-L100 PolarHBondContact N-O 3.06Å; C75-L100 PolarHBondContact O-N 3.16Å; C75-L100 PolarHBondContact SG-O 3.1Å; C75-L100 VanDerWaalsContact SG-O 3.37Å; A77-L100 HydrophobicContact CB-CD1 3.87Å; L100-A132 HydrophobicContact CB-CB 4.13Å; L100-A132 HydrophobicContact CD1-CB 4.45Å; L100-D134 HydrophobicContact CD2-CB 4.01Å; L100-I141 HydrophobicContact CD1-CD1 3.21Å; L100-I141 HydrophobicContact CD1-CG1 3.68Å; L100-L147 HydrophobicContact CD1-CD2 3.77Å
101I92.7Very high87.8Confident42 Ų4263.8 Ų63.822%0.21533%0.328CS..EExtended strand (participates in β ladder)trans-107.3129.1176.4-53.6-58.1000110.1A74 M103 A132 A133 Y135A74-I101 HydrophobicContact CB-CD1 4.18Å; I101-M103 PolarHBondContact O-N 3.07Å; I101-A132 CarbonylContact O-C 3.48Å; I101-A132 VanDerWaalsContact O-CA 3.25Å; I101-A132 WeakPolarHBondContact O-CA 3.5Å; I101-A133 PolarHBondContact N-O 3.01Å; I101-A133 PolarHBondContact O-N 2.86Å; I101-Y135 HydrophobicContact CB-CD2 4.1Å; I101-Y135 HydrophobicContact CB-CE2 3.68Å; I101-Y135 HydrophobicContact CG1-CD2 4.05Å; I101-Y135 HydrophobicContact CG1-CE2 4.09Å; I101-Y135 HydrophobicContact CG2-CE2 3.75Å
102I92.7Very high88.4Confident23 Ų2363.4 Ų63.412%0.11832%0.322CS..EExtended strand (participates in β ladder)trans-64.2131.2174.3-61.5174.7000109.8I69 P70 E72 K73 C75I69-I102 HydrophobicContact CG2-CD1 3.8Å; I69-I102 HydrophobicContact CG2-CG2 3.75Å; P70-I102 WeakPolarHBondContact O-CB 3.48Å; P70-I102 WeakPolarHBondContact O-CG2 3.24Å; E72-I102 PolarHBondContact N-O 3.25Å; K73-I102 HydrophobicContact CB-CD1 4.47Å; K73-I102 WeakPolarHBondContact O-CG1 3.4Å; K73-I102 PolarHBondContact O-N 3.36Å; C75-I102 HydrophobicContact CB-CD1 4.25Å; C75-I102 HydrophobicContact CB-CG1 4.03Å
103M92.1Very high88.6Confident8 Ų865.9 Ų65.94%0.03934%0.338CS..EExtended strand (participates in β ladder)trans-121.6147.4-176.1-176.8-174.3-61.200110.7I101 Q107 C108 F111 C131 A133 Y135I101-M103 PolarHBondContact O-N 3.07Å; M103-Q107 HydrophobicContact CG-CB 3.55Å; M103-Q107 HydrophobicContact SD-CB 3.78Å; M103-C108 HydrophobicContact SD-CB 4.07Å; M103-F111 HydrophobicContact CE-CD2 4.35Å; M103-F111 HydrophobicContact CE-CE2 3.54Å; M103-F111 HydrophobicContact CE-CZ 4Å; M103-F111 HydrophobicContact SD-CD2 3.97Å; M103-F111 HydrophobicContact SD-CE2 3.53Å; M103-F111 VanDerWaalsContact SD-CE2 3.53Å; M103-C131 HydrophobicContact CB-CB 4.27Å; M103-C131 PolarHBondContact N-O 3.14Å; M103-A133 HydrophobicContact CE-CB 3.81Å; M103-Y135 HydrophobicContact CE-CE1 3.61Å
104S91.1Very high88Confident17 Ų1767.3 Ų67.312%0.11935%0.352CS..  trans-70.4147.917368.30000112.2D106 Q107 C108S104-D106 PolarHBondContact O-N 3.1Å; S104-D106 VanDerWaalsContact O-N 3.15Å; S104-Q107 PolarHBondContact O-N 3.48Å; S104-Q107 VanDerWaalsContact O-N 3.09Å; S104-Q107 WeakPolarHBondContact OG-CG 3.47Å; S104-Q107 PolarHBondContact OG-N 3.19Å; S104-Q107 PolarHBondContact OG-OE1 3.32Å; S104-C108 WeakPolarHBondContact O-CB 3.34Å; S104-C108 PolarHBondContact O-N 3.39Å
105N90.6Very high87.1Confident29 Ų2965.9 Ų65.916%0.15535%0.352CS..Hα-helixtrans-58.6-29.6177.7-70.9-1.5000112.4C108 K109 I125 Y126 M129N105-C108 WeakPolarHBondContact O-CB 3.29Å; N105-C108 PolarHBondContact O-N 3.49Å; N105-K109 VanDerWaalsContact O-CG 3.23Å; N105-K109 WeakPolarHBondContact O-CG 3.04Å; N105-K109 PolarHBondContact O-N 2.56Å; N105-I125 HydrophobicContact CB-CG2 3.71Å; N105-Y126 PolarHBondContact ND2-O 3.03Å; N105-M129 PolarHBondContact ND2-O 3.31Å; N105-M129 PolarHBondContact OD1-O 3.03Å
106D89.1Confident86.3Confident116 Ų11666.9 Ų66.962%0.6236%0.361SS*.Hα-helixtrans-70.7-41.3175.9-66.5-28.1000113S104 C108 K109S104-D106 PolarHBondContact O-N 3.1Å; S104-D106 VanDerWaalsContact O-N 3.15Å; D106-C108 VanDerWaalsContact C-N 3.32Å; D106-K109 IonicContact OD1-NZ 3.39Å; D106-K109 PolarHBondContact OD1-NZ 2.79Å
107Q90Very high85.7Confident84 Ų8468.6 Ų68.639%0.39338%0.383SS..Hα-helixtrans-63.4-42.6171.2-73.7165-53.200110.7M103 S104 K109 G110 F111M103-Q107 HydrophobicContact CG-CB 3.55Å; M103-Q107 HydrophobicContact SD-CB 3.78Å; S104-Q107 PolarHBondContact O-N 3.48Å; S104-Q107 VanDerWaalsContact O-N 3.09Å; S104-Q107 WeakPolarHBondContact OG-CG 3.47Å; S104-Q107 PolarHBondContact OG-N 3.19Å; S104-Q107 PolarHBondContact OG-OE1 3.32Å; Q107-K109 PolarHBondContact O-N 2.04Å; Q107-G110 WeakPolarHBondContact O-CA 3.46Å; Q107-G110 PolarHBondContact O-N 3.15Å; Q107-F111 WeakPolarHBondContact O-CD2 3.43Å
108C90.1Very high85Confident13 Ų1366 Ų669%0.08840%0.395CS..Hα-helixtrans-59.2-43.4180-167.60000112.5M103 S104 N105 D106 G110 F111 F112 C131M103-C108 HydrophobicContact SD-CB 4.07Å; S104-C108 WeakPolarHBondContact O-CB 3.34Å; S104-C108 PolarHBondContact O-N 3.39Å; N105-C108 WeakPolarHBondContact O-CB 3.29Å; N105-C108 PolarHBondContact O-N 3.49Å; D106-C108 VanDerWaalsContact C-N 3.32Å; C108-G110 PolarHBondContact O-N 3.29Å; C108-G110 VanDerWaalsContact O-N 3.14Å; C108-F111 PolarHBondContact O-N 3.09Å; C108-F112 VanDerWaalsContact O-CD2 3.29Å; C108-F112 WeakPolarHBondContact O-CD2 2.94Å; C108-C131 HydrophobicContact CB-CB 3.51Å; C108-C131 WeakPolarHBondContact CB-SG 3.34Å; C108-C131 WeakPolarHBondContact SG-CB 3.23Å; C108-C131 CovalentContact SG-SG 2.04Å; C108-C131 PolarHBondContact SG-SG 2.86Å
109K88.6Confident84.3Confident93 Ų9368.5 Ų68.540%0.40441%0.412SS..Hα-helixtrans-54.6-32.3174-72.9164.7-160.5162.80112.5N105 D106 Q107 F111 F112 I125N105-K109 VanDerWaalsContact O-CG 3.23Å; N105-K109 WeakPolarHBondContact O-CG 3.04Å; N105-K109 PolarHBondContact O-N 2.56Å; D106-K109 IonicContact OD1-NZ 3.39Å; D106-K109 PolarHBondContact OD1-NZ 2.79Å; Q107-K109 PolarHBondContact O-N 2.04Å; K109-F111 PolarHBondContact O-N 2.98Å; K109-F112 PolarHBondContact O-N 3.43Å; K109-I125 HydrophobicContact CG-CB 3.89Å; K109-I125 HydrophobicContact CG-CG1 3.89Å
110G87.6Confident83.1Confident66 Ų6668 Ų6868%0.6843%0.432SS*.THydrogen-bonded Turntrans-66.5-19.2178.800000114.9Q107 C108Q107-G110 WeakPolarHBondContact O-CA 3.46Å; Q107-G110 PolarHBondContact O-N 3.15Å; C108-G110 PolarHBondContact O-N 3.29Å; C108-G110 VanDerWaalsContact O-N 3.14Å
111F85.6Confident81.7Confident146 Ų14676.5 Ų76.564%0.6446%0.464SS*.THydrogen-bonded Turntrans-84.4-12.5176.7-70-87.5000113.4M103 Q107 C108 K109M103-F111 HydrophobicContact CE-CD2 4.35Å; M103-F111 HydrophobicContact CE-CE2 3.54Å; M103-F111 HydrophobicContact CE-CZ 4Å; M103-F111 HydrophobicContact SD-CD2 3.97Å; M103-F111 HydrophobicContact SD-CE2 3.53Å; M103-F111 VanDerWaalsContact SD-CE2 3.53Å; Q107-F111 WeakPolarHBondContact O-CD2 3.43Å; C108-F111 PolarHBondContact O-N 3.09Å; K109-F111 PolarHBondContact O-N 2.98Å
112F83.7Confident80.7Confident81 Ų8177.2 Ų77.236%0.35547%0.473SS..SBendtrans-97.6142.5179.2-63.9-83.1000111.2C108 K109 Y123 I125C108-F112 VanDerWaalsContact O-CD2 3.29Å; C108-F112 WeakPolarHBondContact O-CD2 2.94Å; K109-F112 PolarHBondContact O-N 3.43Å; F112-Y123 HydrophobicContact CB-CD2 4.29Å; F112-Y123 HydrophobicContact CB-CG 4.18Å; F112-Y123 AromaticContact CD1-CD1 3.7Å; F112-Y123 HydrophobicContact CD1-CD1 3.7Å; F112-Y123 HydrophobicContact CD1-CD2 4.1Å; F112-Y123 HydrophobicContact CD1-CE1 4.32Å; F112-Y123 AromaticContact CD1-CG 3.57Å; F112-Y123 HydrophobicContact CD1-CG 3.57Å; F112-Y123 HydrophobicContact CE1-CD1 4.01Å; F112-Y123 HydrophobicContact CE1-CG 4.33Å; F112-Y123 HydrophobicContact CG-CG 4.12Å; F112-I125 HydrophobicContact CD2-CD1 4.24Å; F112-I125 HydrophobicContact CD2-CG1 4.36Å; F112-I125 HydrophobicContact CE2-CD1 3.69Å; F112-I125 HydrophobicContact CE2-CG1 4.2Å; F112-I125 HydrophobicContact CZ-CD1 4.23Å
113P78.9Confident79.9Confident81 Ų8181.8 Ų81.853%0.52649%0.489SS..PPolyproline II helixtrans-63145177.926.2-33.4000110.6Y123P113-Y123 HydrophobicContact CG-CD2 4.19Å; P113-Y123 HydrophobicContact CG-CE2 4.05Å
114P72.1Confident79.6Confident103 Ų10388 Ų8867%0.66951%0.513SS*.PPolyproline II helixtrans-60.6151174.326.6-33.5000110V116P114-V116 PolarHBondContact O-N 2.86Å
115P70.4Confident79.5Confident83 Ų8388.5 Ų88.554%0.53951%0.514SS..PPolyproline II helixtrans-54116.6176.2-23.632.6000110.5
116V73.9Confident79.4Confident87 Ų8790.9 Ų90.953%0.52752%0.522SS..PPolyproline II helixtrans-88.7124.3176.6-178.80000108.2P114 G118 S119P114-V116 PolarHBondContact O-N 2.86Å; V116-G118 PolarHBondContact O-N 3.43Å; V116-G118 VanDerWaalsContact O-N 3.15Å; V116-S119 PolarHBondContact O-N 2.92Å; V116-S119 PolarHBondContact O-OG 2.93Å; V116-S119 VanDerWaalsContact O-OG 3.07Å
117P74.1Confident79.3Confident128 Ų12892.6 Ų92.683%0.83153%0.531SS*.THydrogen-bonded Turntrans-53.9123177.3-24.833.3000111.1
118G73.8Confident79.2Confident88 Ų8892.6 Ų92.691%0.90753%0.533SS*.THydrogen-bonded Turntrans85.9-3.3179.100000116.4V116 G120V116-G118 PolarHBondContact O-N 3.43Å; V116-G118 VanDerWaalsContact O-N 3.15Å; G118-G120 VanDerWaalsContact C-N 3.34Å
119S71.8Confident79.2Confident52 Ų5294.3 Ų94.336%0.36454%0.541SS..SBendtrans-78.7-15.5179.675.10000114.1V116 R121V116-S119 PolarHBondContact O-N 2.92Å; V116-S119 PolarHBondContact O-OG 2.93Å; V116-S119 VanDerWaalsContact O-OG 3.07Å; S119-R121 PolarHBondContact O-N 3.37Å; S119-R121 PolarHBondContact OG-N 2.84Å; S119-R121 PolarHBondContact OG-O 3.36Å
120G64.9Low79.3Confident84 Ų8493.8 Ų93.887%0.86655%0.545SS*.  trans61.6-1.6-173.100000114.6G118G118-G120 VanDerWaalsContact C-N 3.34Å
121R62.8Low79.5Confident183 Ų18391.4 Ų91.469%0.69152%0.518SS*.  trans-106.9104.5-178-68.2-176.3-177179.20.6108.9S119S119-R121 PolarHBondContact O-N 3.37Å; S119-R121 PolarHBondContact OG-N 2.84Å; S119-R121 PolarHBondContact OG-O 3.36Å
122S70.1Confident79.8Confident56 Ų5685.8 Ų85.839%0.39250%0.498SS..  trans-120.1129.1169.6-62.80000108.3
123Y77.5Confident80Confident119 Ų11983.4 Ų83.447%0.46749%0.494SS..  trans-100.5124.4174.9-62.3-85.8000108.6F112 P113F112-Y123 HydrophobicContact CB-CD2 4.29Å; F112-Y123 HydrophobicContact CB-CG 4.18Å; F112-Y123 AromaticContact CD1-CD1 3.7Å; F112-Y123 HydrophobicContact CD1-CD1 3.7Å; F112-Y123 HydrophobicContact CD1-CD2 4.1Å; F112-Y123 HydrophobicContact CD1-CE1 4.32Å; F112-Y123 AromaticContact CD1-CG 3.57Å; F112-Y123 HydrophobicContact CD1-CG 3.57Å; F112-Y123 HydrophobicContact CE1-CD1 4.01Å; F112-Y123 HydrophobicContact CE1-CG 4.33Å; F112-Y123 HydrophobicContact CG-CG 4.12Å; P113-Y123 HydrophobicContact CG-CD2 4.19Å; P113-Y123 HydrophobicContact CG-CE2 4.05Å
124Y84.3Confident80.4Confident139 Ų13980.8 Ų80.855%0.54548%0.476SS..  trans-121.5127.3178.1-62.4-78.3000108.5Y126Y124-Y126 VanDerWaalsContact CB-CE2 3.43Å; Y124-Y126 HydrophobicContact CG-CE2 4.5Å
125I88.8Confident80.8Confident28 Ų2881.4 Ų81.414%0.14447%0.465CS..  trans-102.1117.2171.9-53.3-58.4000107.3N105 K109 F112N105-I125 HydrophobicContact CB-CG2 3.71Å; K109-I125 HydrophobicContact CG-CB 3.89Å; K109-I125 HydrophobicContact CG-CG1 3.89Å; F112-I125 HydrophobicContact CD2-CD1 4.24Å; F112-I125 HydrophobicContact CD2-CG1 4.36Å; F112-I125 HydrophobicContact CE2-CD1 3.69Å; F112-I125 HydrophobicContact CE2-CG1 4.2Å; F112-I125 HydrophobicContact CZ-CD1 4.23Å
126Y89.2Confident81.4Confident78 Ų7884 Ų8431%0.30648%0.475SS..  trans-99.7163.4-176-63.3-84.2000111.5H36 N105 Y124 D128 M129H36-Y126 HydrophobicContact CB-CD2 4.45Å; H36-Y126 HydrophobicContact CB-CE1 3.93Å; H36-Y126 HydrophobicContact CB-CE2 3.73Å; H36-Y126 VanDerWaalsContact CB-CZ 3.42Å; H36-Y126 WeakPolarHBondContact CB-OH 3.24Å; H36-Y126 AromaticContact CD2-CD1 3.69Å; H36-Y126 AromaticContact CD2-CE1 3.82Å; H36-Y126 AromaticContact CD2-CG 3.8Å; H36-Y126 AromaticContact CE1-CD2 3.34Å; H36-Y126 WeakPolarHBondContact CE1-CD2 3.32Å; H36-Y126 AromaticContact CE1-CE2 3.89Å; H36-Y126 AromaticContact CE1-CG 3.49Å; H36-Y126 VanDerWaalsContact CE1-CG 3.49Å; H36-Y126 AromaticContact CG-CD2 3.72Å; H36-Y126 AromaticContact CG-CE1 3.8Å; H36-Y126 AromaticContact CG-CE2 3.48Å; H36-Y126 VanDerWaalsContact CG-CE2 3.48Å; H36-Y126 AromaticContact CG-CG 3.96Å; H36-Y126 AromaticContact CG-CZ 3.53Å; H36-Y126 AromaticContact ND1-CD2 3.28Å; H36-Y126 VanDerWaalsContact ND1-CD2 3.28Å; H36-Y126 WeakPolarHBondContact ND1-CD2 3.44Å; H36-Y126 AromaticContact ND1-CE2 3.33Å; H36-Y126 VanDerWaalsContact ND1-CE2 3.33Å; H36-Y126 WeakPolarHBondContact ND1-CE2 3.36Å; H36-Y126 AromaticContact ND1-CG 3.8Å; H36-Y126 AromaticContact ND1-CZ 3.9Å; H36-Y126 AromaticContact NE2-CD1 3.85Å; H36-Y126 AromaticContact NE2-CD2 3.86Å; H36-Y126 AromaticContact NE2-CG 3.54Å; N105-Y126 PolarHBondContact ND2-O 3.03Å; Y124-Y126 VanDerWaalsContact CB-CE2 3.43Å; Y124-Y126 HydrophobicContact CG-CE2 4.5Å; Y126-D128 WeakPolarHBondContact CB-OD1 3.25Å; Y126-D128 PolarHBondContact O-N 3.43Å; Y126-M129 HydrophobicContact CD2-CE 3.87Å; Y126-M129 HydrophobicContact CD2-SD 4.21Å; Y126-M129 WeakPolarHBondContact O-CB 3.37Å; Y126-M129 PolarHBondContact O-N 3.49Å; Y126-M129 VanDerWaalsContact O-N 3.12Å
127D87.8Confident81.3Confident153 Ų15388.2 Ų88.282%0.81849%0.491SS*.THydrogen-bonded Turntrans-73-15.7-176.2-65.7-23.5000113.3M129D127-M129 PolarHBondContact O-N 3.25Å
128D87.4Confident81.4Confident83 Ų8385.2 Ų85.244%0.44447%0.473SS..THydrogen-bonded Turntrans-83.56.2171.171.3-27.3000113H36 S40 Y126H36-D128 IonicContact CE1-OD1 3.55Å; H36-D128 PolarHBondContact CE1-OD1 3.16Å; H36-D128 IonicContact CE1-OD2 3.62Å; H36-D128 IonicContact NE2-OD1 3.85Å; H36-D128 PolarHBondContact NE2-OD1 3.09Å; H36-D128 IonicContact NE2-OD2 3.71Å; S40-D128 PolarHBondContact N-OD2 3.03Å; Y126-D128 WeakPolarHBondContact CB-OD1 3.25Å; Y126-D128 PolarHBondContact O-N 3.43Å
129M90.6Very high81.3Confident49 Ų4985.1 Ų85.124%0.24145%0.447CS..  trans-112.7153.1176.7-58.3179.4173.400111.7N105 Y126 D127N105-M129 PolarHBondContact ND2-O 3.31Å; N105-M129 PolarHBondContact OD1-O 3.03Å; Y126-M129 HydrophobicContact CD2-CE 3.87Å; Y126-M129 HydrophobicContact CD2-SD 4.21Å; Y126-M129 WeakPolarHBondContact O-CB 3.37Å; Y126-M129 PolarHBondContact O-N 3.49Å; Y126-M129 VanDerWaalsContact O-N 3.12Å; D127-M129 PolarHBondContact O-N 3.25Å
130V90.9Very high81.1Confident83 Ų8384.8 Ų84.850%0.50345%0.445SS..  trans-125.4133.2176.1-175.10000108.8I69I69-V130 HydrophobicContact CD1-CB 4.24Å; I69-V130 HydrophobicContact CD1-CG1 3.9Å; I69-V130 HydrophobicContact CD1-CG2 3.26Å; I69-V130 HydrophobicContact CG2-CG1 4.39Å
131C91.3Very high81.3Confident15 Ų1583.4 Ų83.410%0.10142%0.417CS..EExtended strand (participates in β ladder)trans-101.8139.8175.1-660000111.8M103 C108M103-C131 HydrophobicContact CB-CB 4.27Å; M103-C131 PolarHBondContact N-O 3.14Å; C108-C131 HydrophobicContact CB-CB 3.51Å; C108-C131 WeakPolarHBondContact CB-SG 3.34Å; C108-C131 WeakPolarHBondContact SG-CB 3.23Å; C108-C131 CovalentContact SG-SG 2.04Å; C108-C131 PolarHBondContact SG-SG 2.86Å
132A91.6Very high81.4Confident28 Ų2875.3 Ų75.323%0.23139%0.389CS..EExtended strand (participates in β ladder)trans-141.5147.2168.600000109L100 I101 L147L100-A132 HydrophobicContact CB-CB 4.13Å; L100-A132 HydrophobicContact CD1-CB 4.45Å; I101-A132 CarbonylContact O-C 3.48Å; I101-A132 VanDerWaalsContact O-CA 3.25Å; I101-A132 WeakPolarHBondContact O-CA 3.5Å; A132-L147 HydrophobicContact CB-CD2 4.46Å
133A88.3Confident81Confident31 Ų3176 Ų7626%0.25640%0.398SS..EExtended strand (participates in β ladder)trans-147.9155.3-178.600000111.9I101 M103I101-A133 PolarHBondContact N-O 3.01Å; I101-A133 PolarHBondContact O-N 2.86Å; M103-A133 HydrophobicContact CE-CB 3.81Å
134D87.2Confident80Confident27 Ų2772.5 Ų72.514%0.14440%0.398CS..  trans-89.2113.3160.2177.120.7000108.4L100 D136 M137 S138 K139L100-D134 HydrophobicContact CD2-CB 4.01Å; D134-D136 PolarHBondContact O-N 2.98Å; D134-D136 PolarHBondContact OD1-N 2.73Å; D134-D136 VanDerWaalsContact OD1-N 3.12Å; D134-M137 PolarHBondContact O-N 3.42Å; D134-S138 WeakPolarHBondContact OD2-CA 3.34Å; D134-S138 WeakPolarHBondContact OD2-CB 3.43Å; D134-S138 PolarHBondContact OD2-N 3.34Å; D134-S138 PolarHBondContact OD2-OG 2.83Å; D134-K139 HydrophobicContact CB-CB 4.25Å; D134-K139 PolarHBondContact OD2-N 2.77Å
135Y81.4Confident78.8Confident115 Ų11566.5 Ų66.545%0.45138%0.375SS..THydrogen-bonded Turntrans-66.9-23-180-71.4-65.6000112.8I101 M103 M137I101-Y135 HydrophobicContact CB-CD2 4.1Å; I101-Y135 HydrophobicContact CB-CE2 3.68Å; I101-Y135 HydrophobicContact CG1-CD2 4.05Å; I101-Y135 HydrophobicContact CG1-CE2 4.09Å; I101-Y135 HydrophobicContact CG2-CE2 3.75Å; M103-Y135 HydrophobicContact CE-CE1 3.61Å; Y135-M137 PolarHBondContact O-N 2.92Å
136D81.8Confident77.6Confident139 Ų13971.3 Ų71.374%0.74340%0.401SS*.THydrogen-bonded Turntrans-80.2-3.7176.2-65.8-24.5000112D134 S138D134-D136 PolarHBondContact O-N 2.98Å; D134-D136 PolarHBondContact OD1-N 2.73Å; D134-D136 VanDerWaalsContact OD1-N 3.12Å; D136-S138 PolarHBondContact O-N 2.96Å
137M72.9Confident75.6Confident174 Ų17474.5 Ų74.586%0.85742%0.422SS*.SBendtrans51.725.6-178.5-57.5179.86400113.2D134 Y135D134-M137 PolarHBondContact O-N 3.42Å; Y135-M137 PolarHBondContact O-N 2.92Å
138S75.1Confident75Confident66 Ų6670.6 Ų70.646%0.46240%0.402SS..  trans-89.3-23.6-176.873.60000112D134 D136D134-S138 WeakPolarHBondContact OD2-CA 3.34Å; D134-S138 WeakPolarHBondContact OD2-CB 3.43Å; D134-S138 PolarHBondContact OD2-N 3.34Å; D134-S138 PolarHBondContact OD2-OG 2.83Å; D136-S138 PolarHBondContact O-N 2.96Å
139K72.3Confident74.3Confident85 Ų8569.9 Ų69.937%0.3740%0.4SS..  trans-127.7139.8-178.4-59.6166.5-165.1167.90109.9A98 D134A98-K139 HydrophobicContact CB-CB 4.35Å; A98-K139 HydrophobicContact CB-CD 4.25Å; D134-K139 HydrophobicContact CB-CB 4.25Å; D134-K139 PolarHBondContact OD2-N 2.77Å
140S66.1Low73.4Confident46 Ų4671.1 Ų71.132%0.32241%0.409SS..  trans-133.5151.8170.7-168.20000110.8L83 C142 L145L83-S140 CarbonylContact C-O 3.53Å; L83-S140 PolarHBondContact O-N 3.07Å; S140-C142 WeakPolarHBondContact CB-SG 3.36Å; S140-C142 PolarHBondContact O-N 2.92Å; S140-C142 PolarHBondContact OG-SG 2.84Å; S140-L145 WeakPolarHBondContact O-CD1 3.47Å
141I70.6Confident72.4Confident54 Ų5470.4 Ų70.428%0.27740%0.404SS..  trans-89.983.9175.5-54.9160.1000107A77 L100 L145 L147A77-I141 HydrophobicContact CB-CD1 3.98Å; A77-I141 HydrophobicContact CB-CG1 3.82Å; L100-I141 HydrophobicContact CD1-CD1 3.21Å; L100-I141 HydrophobicContact CD1-CG1 3.68Å; I141-L145 HydrophobicContact CB-CB 4.33Å; I141-L145 HydrophobicContact CG2-CB 3.56Å; I141-L145 VanDerWaalsContact CG2-O 3.27Å; I141-L145 WeakPolarHBondContact CG2-O 3.33Å; I141-L147 HydrophobicContact CD1-CD1 3.49Å; I141-L147 VanDerWaalsContact CD1-CD1 3.49Å; I141-L147 HydrophobicContact CD1-CD2 3.78Å; I141-L147 HydrophobicContact CD1-CG 3.46Å; I141-L147 VanDerWaalsContact CD1-CG 3.46Å
142C64.8Low71.2Confident13 Ų1373.8 Ų73.89%0.08842%0.422CS..BIsolated β-bridgetrans-114.3144.3-178-57.50000111.5Y82 E85 S140 G144Y82-C142 PolarHBondContact N-O 3Å; Y82-C142 WeakPolarHBondContact O-CB 3.28Å; Y82-C142 PolarHBondContact O-N 3.12Å; E85-C142 HydrophobicContact CG-CB 4.3Å; E85-C142 WeakPolarHBondContact CG-SG 3.5Å; S140-C142 WeakPolarHBondContact CB-SG 3.36Å; S140-C142 PolarHBondContact O-N 2.92Å; S140-C142 PolarHBondContact OG-SG 2.84Å; C142-G144 PolarHBondContact O-N 3.31Å; C142-G144 VanDerWaalsContact O-N 3.16Å
143A61.5Low69.9Low71 Ų7176.9 Ų76.959%0.58744%0.435SS*.SBendtrans42.656.1162.600000115.7G81 Y82G81-A143 WeakPolarHBondContact CA-O 3.32Å; Y82-A143 HydrophobicContact CD2-CB 3.79Å; Y82-A143 HydrophobicContact CE2-CB 4.36Å
144G57.1Low68.5Low46 Ų4680.1 Ų80.147%0.47445%0.448SS..SBendtrans115.44.2172.100000116.2W80 G81 C142W80-G144 PolarHBondContact N-O 3.12Å; G81-G144 PolarHBondContact N-O 3.39Å; C142-G144 PolarHBondContact O-N 3.31Å; C142-G144 VanDerWaalsContact O-N 3.16Å
145L58.3Low67.1Low12 Ų1284.2 Ų84.26%0.06347%0.471CS..EExtended strand (participates in β ladder)trans-81.4133.8159.8-72.5155.2000109Y82 L83 S140 I141Y82-L145 VanDerWaalsContact O-CD1 3.24Å; Y82-L145 WeakPolarHBondContact O-CD1 3.45Å; L83-L145 HydrophobicContact CD2-CD1 3.61Å; L83-L145 HydrophobicContact CD2-CD2 4.1Å; L83-L145 HydrophobicContact CD2-CG 4.49Å; L83-L145 HydrophobicContact CG-CD1 4.43Å; S140-L145 WeakPolarHBondContact O-CD1 3.47Å; I141-L145 HydrophobicContact CB-CB 4.33Å; I141-L145 HydrophobicContact CG2-CB 3.56Å; I141-L145 VanDerWaalsContact CG2-O 3.27Å; I141-L145 WeakPolarHBondContact CG2-O 3.33Å
146L62.4Low65.9Low130 Ų13081.7 Ų81.768%0.68147%0.473SS*.EExtended strand (participates in β ladder)trans-111.2134.2177.4-66.8169.9000109.1A77 S78A77-L146 CarbonylContact C-O 3.57Å; A77-L146 VanDerWaalsContact CA-O 3.24Å; A77-L146 WeakPolarHBondContact CA-O 3.41Å; A77-L146 WeakPolarHBondContact CB-O 3.44Å; S78-L146 PolarHBondContact N-O 2.65Å; S78-L146 PolarHBondContact O-N 3.06Å; S78-L146 VanDerWaalsContact O-O 3.09Å
147L48.2Very low64.5Low144 Ų14476.5 Ų76.575%0.75445%0.448SS*.  trans-77.50167.6-86.7162.4000111.1A77 L100 A132 I141A77-L147 HydrophobicContact CB-CD2 3.87Å; A77-L147 HydrophobicContact CB-CG 4.04Å; L100-L147 HydrophobicContact CD1-CD2 3.77Å; A132-L147 HydrophobicContact CB-CD2 4.46Å; I141-L147 HydrophobicContact CD1-CD1 3.49Å; I141-L147 VanDerWaalsContact CD1-CD1 3.49Å; I141-L147 HydrophobicContact CD1-CD2 3.78Å; I141-L147 HydrophobicContact CD1-CG 3.46Å; I141-L147 VanDerWaalsContact CD1-CG 3.46Å

Retrieved 147 of 147 residues in 34.8 ms (Link to these results)

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