A0A077ZBD7_TRITR Loading...

Cna B domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZBD7, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 201 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
1M86.1Confident93.7Very high155 Ų15595.8 Ų95.876%0.76450%0.503SS*.  0143.90-58.3164.190.300107.6A25 V26 E27M1-A25 CarbonylContact C-O 3.52Å; M1-A25 WeakPolarHBondContact CA-O 3.24Å; M1-A25 WeakPolarHBondContact CB-O 3.46Å; M1-V26 HydrophobicContact CE-CB 4.34Å; M1-V26 HydrophobicContact CE-CG1 3.49Å; M1-V26 VanDerWaalsContact CE-CG1 3.49Å; M1-E27 HydrophobicContact CE-CB 3.73Å; M1-E27 VanDerWaalsContact CE-N 3.26Å; M1-E27 HydrophobicContact CG-CB 3.92Å; M1-E27 HydrophobicContact SD-CB 3.82Å
2G93.8Very high93.5Very high24 Ų2491.5 Ų91.525%0.24749%0.485CS..EExtended strand (participates in β ladder)trans178.6167.4-177.800000114.4A25G2-A25 PolarHBondContact N-O 3.36Å; G2-A25 PolarHBondContact O-N 3.39Å
3D96Very high93.5Very high110 Ų11089 Ų8959%0.58849%0.485SS*.EExtended strand (participates in β ladder)trans-108.5133.6174.5-66.8-25.3000109.1L23 K24D3-L23 CarbonylContact C-O 3.52Å; D3-L23 WeakPolarHBondContact CA-O 3.5Å; D3-K24 WeakPolarHBondContact OD1-CE 3.3Å; D3-K24 VanDerWaalsContact OD1-CG 3.25Å; D3-K24 WeakPolarHBondContact OD1-CG 3.35Å; D3-K24 IonicContact OD1-NZ 3.15Å; D3-K24 PolarHBondContact OD1-NZ 2.89Å; D3-K24 IonicContact OD2-NZ 3.34Å; D3-K24 PolarHBondContact OD2-NZ 3.19Å
4F96.5Very high93.5Very high123 Ų12383 Ų8354%0.53945%0.454SS..EExtended strand (participates in β ladder)trans-135.9160.4-174.6-55.5-95000109.4L23F4-L23 HydrophobicContact CB-CB 4.19Å; F4-L23 HydrophobicContact CB-CD2 4.12Å; F4-L23 HydrophobicContact CD2-CD2 3.48Å; F4-L23 VanDerWaalsContact CD2-CD2 3.48Å; F4-L23 HydrophobicContact CE2-CD2 4.27Å; F4-L23 HydrophobicContact CG-CD2 4.15Å; F4-L23 PolarHBondContact N-O 3.23Å; F4-L23 PolarHBondContact O-N 3.18Å
5V95.5Very high93.5Very high93 Ų9382.3 Ų82.356%0.56444%0.443SS*.EExtended strand (participates in β ladder)trans-121.3127.8175179.20000108.6N20 I21V5-N20 HydrophobicContact CG1-CB 3.64Å; V5-I21 WeakPolarHBondContact CA-O 3.31Å
6I93.9Very high93.6Very high74 Ų7481.6 Ų81.638%0.37944%0.436SS..EExtended strand (participates in β ladder)trans-98.5122.4171.5-59.3170.2000107.5N20 I21 L23 L38I6-N20 WeakPolarHBondContact O-CA 3.44Å; I6-I21 HydrophobicContact CB-CB 4.2Å; I6-I21 PolarHBondContact N-O 3.26Å; I6-I21 PolarHBondContact O-N 3.1Å; I6-L23 HydrophobicContact CD1-CB 4.17Å; I6-L23 HydrophobicContact CD1-CD1 3.89Å; I6-L23 HydrophobicContact CG1-CB 4.4Å; I6-L38 HydrophobicContact CD1-CD2 3.86Å
7E94.7Very high93.6Very high110 Ų11083.5 Ų83.551%0.51444%0.439SS..  trans-111.2141.9174.3-178.6174.4175.800109.9S9 K17E7-S9 PolarHBondContact O-N 3.3Å; E7-K17 IonicContact OE1-NZ 3.81Å; E7-K17 PolarHBondContact OE1-NZ 3.13Å
8E94.6Very high93.6Very high24 Ų2481.3 Ų81.311%0.11243%0.427CS..  trans-74.4109.5169.2-179173.7-140.700110.4Y10 V11 K17 M18 N49E8-Y10 WeakPolarHBondContact CG-O 3.34Å; E8-Y10 VanDerWaalsContact OE1-O 3.1Å; E8-V11 HydrophobicContact CG-CG2 4.27Å; E8-K17 WeakPolarHBondContact O-CE 3Å; E8-M18 HydrophobicContact CB-CB 4.39Å; E8-M18 HydrophobicContact CB-CE 3.92Å; E8-M18 HydrophobicContact CG-CE 4.07Å; E8-M18 WeakPolarHBondContact OE2-CG 3.36Å; E8-M18 PolarHBondContact OE2-N 2.63Å; E8-N49 VanDerWaalsContact CD-ND2 3.28Å; E8-N49 PolarHBondContact OE1-ND2 3.11Å; E8-N49 PolarHBondContact OE1-OD1 2.79Å; E8-N49 PolarHBondContact OE2-ND2 2.98Å; E8-N49 VanDerWaalsContact OE2-ND2 3.15Å
9S94.2Very high93.6Very high127 Ų12783.3 Ų83.389%0.88844%0.443SS*.SBendtrans-79.4-25178.859.20000113.6E7E7-S9 PolarHBondContact O-N 3.3Å
10Y92.7Very high93.7Very high167 Ų16783.4 Ų83.466%0.65544%0.444SS*.  trans-133.2120.8178.4174.7-96.9000110.1E8 P12E8-Y10 WeakPolarHBondContact CG-O 3.34Å; E8-Y10 VanDerWaalsContact OE1-O 3.1Å; Y10-P12 HydrophobicContact CE1-CB 4.45Å; Y10-P12 HydrophobicContact CE1-CG 4.29Å
11V92.2Very high93.7Very high47 Ų4780.2 Ų80.229%0.28543%0.427SS..PPolyproline II helixtrans-98.1119.8176.4-172.60000108.3E8 Y15 K17E8-V11 HydrophobicContact CG-CG2 4.27Å; V11-Y15 WeakPolarHBondContact CG1-O 3.48Å; V11-K17 HydrophobicContact CG2-CB 3.65Å; V11-K17 HydrophobicContact CG2-CD 4.23Å; V11-K17 HydrophobicContact CG2-CG 3.69Å
12P92.1Very high94.2Very high44 Ų4479.4 Ų79.429%0.28642%0.421SS..PPolyproline II helixtrans-57.8145.9175.4-24.634.5000112.1Y10 G14 Y15Y10-P12 HydrophobicContact CE1-CB 4.45Å; Y10-P12 HydrophobicContact CE1-CG 4.29Å; P12-G14 PolarHBondContact O-N 3.16Å; P12-Y15 HydrophobicContact CB-CD2 3.87Å; P12-Y15 HydrophobicContact CB-CG 4.4Å; P12-Y15 PolarHBondContact O-N 3.41Å; P12-Y15 VanDerWaalsContact O-N 3.08Å
13A93Very high94.3Very high59 Ų5980.1 Ų80.149%0.48842%0.419SS..THydrogen-bonded Turntrans-56129.8177.400000111Y15A13-Y15 WeakPolarHBondContact O-CD2 3.05Å
14G93.3Very high94.3Very high5 Ų579.2 Ų79.25%0.05241%0.41CS..THydrogen-bonded Turntrans83.53.3-179.200000116.2P12 L51 A52 S143 N146P12-G14 PolarHBondContact O-N 3.16Å; G14-L51 WeakPolarHBondContact O-CD1 3.35Å; G14-A52 WeakPolarHBondContact O-CB 3.36Å; G14-A52 PolarHBondContact O-N 3.11Å; G14-S143 WeakPolarHBondContact CA-O 3.23Å; G14-S143 PolarHBondContact N-O 3.01Å; G14-S143 VanDerWaalsContact N-O 3.13Å; G14-N146 WeakPolarHBondContact CA-OD1 3.41Å; G14-N146 PolarHBondContact O-ND2 2.85Å
15Y94.5Very high94.3Very high73 Ų7373.9 Ų73.929%0.28639%0.388SS..BIsolated β-bridgetrans-110154.6175.9-69-100000111.5V11 P12 A13 N49 K50 L51V11-Y15 WeakPolarHBondContact CG1-O 3.48Å; P12-Y15 HydrophobicContact CB-CD2 3.87Å; P12-Y15 HydrophobicContact CB-CG 4.4Å; P12-Y15 PolarHBondContact O-N 3.41Å; P12-Y15 VanDerWaalsContact O-N 3.08Å; A13-Y15 WeakPolarHBondContact O-CD2 3.05Å; Y15-N49 HydrophobicContact CD1-CB 3.52Å; Y15-N49 HydrophobicContact CE1-CB 4.34Å; Y15-N49 HydrophobicContact CG-CB 4.01Å; Y15-K50 CarbonylContact C-O 3.59Å; Y15-K50 WeakPolarHBondContact CA-O 3.3Å; Y15-K50 WeakPolarHBondContact CD1-O 3.23Å; Y15-L51 HydrophobicContact CD1-CB 4.35Å; Y15-L51 HydrophobicContact CD2-CD1 4.46Å; Y15-L51 HydrophobicContact CE1-CB 4.14Å; Y15-L51 HydrophobicContact CE1-CD1 4.17Å; Y15-L51 HydrophobicContact CE2-CD1 4.09Å
16E94Very high94.3Very high71 Ų7172.3 Ų72.333%0.33238%0.379SS..PPolyproline II helixtrans-78.1142.3172.9-64.2175.8-171.300109.8M18 N49 K50 A52E16-M18 PolarHBondContact O-N 3.08Å; E16-N49 PolarHBondContact O-ND2 3.24Å; E16-K50 PolarHBondContact N-O 3.12Å; E16-K50 IonicContact OE1-NZ 2.67Å; E16-K50 PolarHBondContact OE1-NZ 2.81Å; E16-K50 WeakPolarHBondContact OE2-CD 3.45Å; E16-K50 IonicContact OE2-NZ 3.64Å; E16-K50 PolarHBondContact OE2-NZ 3.17Å; E16-A52 HydrophobicContact CG-CB 3.9Å
17K93.7Very high94.4Very high113 Ų11373.3 Ų73.349%0.49138%0.382SS..PPolyproline II helixtrans-60.6129.1169.8-173.1170.2179.8177.10108.9E7 E8 V11E7-K17 IonicContact OE1-NZ 3.81Å; E7-K17 PolarHBondContact OE1-NZ 3.13Å; E8-K17 WeakPolarHBondContact O-CE 3Å; V11-K17 HydrophobicContact CG2-CB 3.65Å; V11-K17 HydrophobicContact CG2-CD 4.23Å; V11-K17 HydrophobicContact CG2-CG 3.69Å
18M93.6Very high94.3Very high44 Ų4469.8 Ų69.822%0.21737%0.366CS..PPolyproline II helixtrans-67.8147.2177.1-64-171.7-66.600111.4E8 E16 V47E8-M18 HydrophobicContact CB-CB 4.39Å; E8-M18 HydrophobicContact CB-CE 3.92Å; E8-M18 HydrophobicContact CG-CE 4.07Å; E8-M18 WeakPolarHBondContact OE2-CG 3.36Å; E8-M18 PolarHBondContact OE2-N 2.63Å; E16-M18 PolarHBondContact O-N 3.08Å; M18-V47 HydrophobicContact CE-CG1 3.57Å; M18-V47 HydrophobicContact SD-CG1 3.19Å; M18-V47 WeakPolarHBondContact SD-CG1 3.17Å
19T93.4Very high94.3Very high119 Ų11974.3 Ų74.373%0.7341%0.408SS*.PPolyproline II helixtrans-64.2145.8165.154.10000109.5I21T19-I21 PolarHBondContact O-N 3.39Å
20N95.5Very high94.3Very high85 Ų8571.8 Ų71.846%0.45540%0.395SS..PPolyproline II helixtrans-49.2139.4172.8-72.41.5000111.4V5 I6V5-N20 HydrophobicContact CG1-CB 3.64Å; I6-N20 WeakPolarHBondContact O-CA 3.44Å
21I95Very high94.3Very high17 Ų1765.9 Ų65.99%0.08739%0.385CS..EExtended strand (participates in β ladder)trans-106.7123.9179-60.5166.1000107.9V5 I6 T19 L23 L38 N39 V47V5-I21 WeakPolarHBondContact CA-O 3.31Å; I6-I21 HydrophobicContact CB-CB 4.2Å; I6-I21 PolarHBondContact N-O 3.26Å; I6-I21 PolarHBondContact O-N 3.1Å; T19-I21 PolarHBondContact O-N 3.39Å; I21-L23 PolarHBondContact O-N 3.5Å; I21-L38 HydrophobicContact CG2-CB 3.88Å; I21-L38 HydrophobicContact CG2-CD2 4.17Å; I21-L38 HydrophobicContact CG2-CG 4.41Å; I21-N39 WeakPolarHBondContact CA-OD1 3.46Å; I21-V47 HydrophobicContact CD1-CB 4.29Å; I21-V47 HydrophobicContact CD1-CG1 3.7Å; I21-V47 HydrophobicContact CD1-CG2 3.54Å
22E96Very high94.5Very high139 Ų13969 Ų6965%0.6540%0.404SS*.EExtended strand (participates in β ladder)trans-76.8120173.3-63.8-179.6174.500109.4L38 N39E22-L38 CarbonylContact O-C 3.52Å; E22-L38 VanDerWaalsContact O-CA 3.31Å; E22-L38 WeakPolarHBondContact O-CA 3.04Å; E22-N39 PolarHBondContact N-OD1 2.91Å; E22-N39 PolarHBondContact O-N 3.32Å
23L96Very high94.6Very high38 Ų3869.3 Ų69.320%0.19941%0.41CS..EExtended strand (participates in β ladder)trans-103.5126.2170.7179158000108.9D3 F4 I6 I21 A25 I36 T37 L38D3-L23 CarbonylContact C-O 3.52Å; D3-L23 WeakPolarHBondContact CA-O 3.5Å; F4-L23 HydrophobicContact CB-CB 4.19Å; F4-L23 HydrophobicContact CB-CD2 4.12Å; F4-L23 HydrophobicContact CD2-CD2 3.48Å; F4-L23 VanDerWaalsContact CD2-CD2 3.48Å; F4-L23 HydrophobicContact CE2-CD2 4.27Å; F4-L23 HydrophobicContact CG-CD2 4.15Å; F4-L23 PolarHBondContact N-O 3.23Å; F4-L23 PolarHBondContact O-N 3.18Å; I6-L23 HydrophobicContact CD1-CB 4.17Å; I6-L23 HydrophobicContact CD1-CD1 3.89Å; I6-L23 HydrophobicContact CG1-CB 4.4Å; I21-L23 PolarHBondContact O-N 3.5Å; L23-A25 HydrophobicContact CD2-CB 4.24Å; L23-I36 HydrophobicContact CD1-CG2 4.25Å; L23-I36 HydrophobicContact CD2-CG2 4.49Å; L23-I36 HydrophobicContact CG-CG2 4.12Å; L23-T37 WeakPolarHBondContact CA-O 3.38Å; L23-L38 HydrophobicContact CB-CD2 3.69Å; L23-L38 HydrophobicContact CD1-CD2 3.77Å; L23-L38 HydrophobicContact CG-CD2 3.79Å
24K96.4Very high94.6Very high92 Ų9271.2 Ų71.240%0.441%0.412SS..EExtended strand (participates in β ladder)trans-120.3123.5174.6175.2176.2-62.3-73.30109.7D3 V26 I36 T37D3-K24 WeakPolarHBondContact OD1-CE 3.3Å; D3-K24 VanDerWaalsContact OD1-CG 3.25Å; D3-K24 WeakPolarHBondContact OD1-CG 3.35Å; D3-K24 IonicContact OD1-NZ 3.15Å; D3-K24 PolarHBondContact OD1-NZ 2.89Å; D3-K24 IonicContact OD2-NZ 3.34Å; D3-K24 PolarHBondContact OD2-NZ 3.19Å; K24-V26 HydrophobicContact CD-CG2 4.14Å; K24-V26 HydrophobicContact CG-CG2 3.8Å; K24-I36 CarbonylContact O-C 3.58Å; K24-I36 WeakPolarHBondContact O-CA 3.4Å; K24-T37 PolarHBondContact N-O 3.14Å; K24-T37 PolarHBondContact O-N 2.69Å
25A95.7Very high94.6Very high10 Ų1075.7 Ų75.78%0.08343%0.434CS..EExtended strand (participates in β ladder)trans-115109.5178.500000110.5M1 G2 L23 I36M1-A25 CarbonylContact C-O 3.52Å; M1-A25 WeakPolarHBondContact CA-O 3.24Å; M1-A25 WeakPolarHBondContact CB-O 3.46Å; G2-A25 PolarHBondContact N-O 3.36Å; G2-A25 PolarHBondContact O-N 3.39Å; L23-A25 HydrophobicContact CD2-CB 4.24Å; A25-I36 HydrophobicContact CB-CG1 4.37Å
26V95.1Very high94.6Very high61 Ų6175.1 Ų75.137%0.3744%0.436SS..EExtended strand (participates in β ladder)trans-116.2132.9-179.2-172.10000108.2M1 K24 L34 N35M1-V26 HydrophobicContact CE-CB 4.34Å; M1-V26 HydrophobicContact CE-CG1 3.49Å; M1-V26 VanDerWaalsContact CE-CG1 3.49Å; K24-V26 HydrophobicContact CD-CG2 4.14Å; K24-V26 HydrophobicContact CG-CG2 3.8Å; V26-L34 CarbonylContact O-C 3.49Å; V26-L34 WeakPolarHBondContact O-CA 3.39Å; V26-N35 PolarHBondContact N-O 2.88Å; V26-N35 WeakPolarHBondContact O-CA 3.48Å; V26-N35 WeakPolarHBondContact O-CB 3.42Å; V26-N35 PolarHBondContact O-N 2.73Å
27E96Very high94.7Very high94 Ų9473.4 Ų73.444%0.43943%0.43SS..EExtended strand (participates in β ladder)trans-61138.7170.5-168.6172-152.600110.7M1 G31 L34M1-E27 HydrophobicContact CE-CB 3.73Å; M1-E27 VanDerWaalsContact CE-N 3.26Å; M1-E27 HydrophobicContact CG-CB 3.92Å; M1-E27 HydrophobicContact SD-CB 3.82Å; E27-G31 VanDerWaalsContact OE1-CA 3.26Å; E27-G31 WeakPolarHBondContact OE1-CA 3.49Å; E27-L34 HydrophobicContact CB-CD2 4.33Å
28N93.7Very high94.7Very high36 Ų3669.1 Ų69.119%0.19341%0.413CS..  trans-69.6162.6174.873.1-6.7000110.5A30 G31 T32 A33N28-A30 PolarHBondContact O-N 3.49Å; N28-G31 PolarHBondContact O-N 3.47Å; N28-G31 PolarHBondContact OD1-N 3.31Å; N28-T32 PolarHBondContact ND2-OG1 3.35Å; N28-T32 PolarHBondContact OD1-N 2.92Å; N28-T32 PolarHBondContact OD1-OG1 3.15Å; N28-A33 PolarHBondContact N-O 3.26Å; N28-A33 PolarHBondContact OD1-N 3.11Å; N28-A33 VanDerWaalsContact OD1-N 3.11Å; N28-A33 PolarHBondContact OD1-O 3.08Å
29A93.7Very high94.7Very high120 Ų12071 Ų7199%0.99242%0.424SS*.THydrogen-bonded Turntrans-58.9-23.9-177.400000114
30A94.6Very high94.7Very high73 Ų7368.4 Ų68.460%0.60342%0.42SS*.THydrogen-bonded Turntrans-84.5-7.718000000114N28 T32N28-A30 PolarHBondContact O-N 3.49Å; A30-T32 HydrophobicContact CB-CG2 4.32Å; A30-T32 WeakPolarHBondContact CB-OG1 3.36Å; A30-T32 PolarHBondContact O-N 2.99Å
31G93.5Very high94.6Very high43 Ų4372 Ų7244%0.44343%0.431SS..SBendtrans67.523.3-176.200000114.3E27 N28E27-G31 VanDerWaalsContact OE1-CA 3.26Å; E27-G31 WeakPolarHBondContact OE1-CA 3.49Å; N28-G31 PolarHBondContact O-N 3.47Å; N28-G31 PolarHBondContact OD1-N 3.31Å
32T95.1Very high94.5Very high113 Ų11374.3 Ų74.369%0.69345%0.454SS*.SBendtrans-117.2-17.6-170.448.50000113.6N28 A30N28-T32 PolarHBondContact ND2-OG1 3.35Å; N28-T32 PolarHBondContact OD1-N 2.92Å; N28-T32 PolarHBondContact OD1-OG1 3.15Å; A30-T32 HydrophobicContact CB-CG2 4.32Å; A30-T32 WeakPolarHBondContact CB-OG1 3.36Å; A30-T32 PolarHBondContact O-N 2.99Å
33A93.9Very high94.3Very high50 Ų5071.9 Ų71.941%0.41345%0.452SS..  trans-151.2166.9-17900000111.7N28N28-A33 PolarHBondContact N-O 3.26Å; N28-A33 PolarHBondContact OD1-N 3.11Å; N28-A33 VanDerWaalsContact OD1-N 3.11Å; N28-A33 PolarHBondContact OD1-O 3.08Å
34L93.5Very high94.1Very high100 Ų10075.8 Ų75.852%0.52448%0.48SS..EExtended strand (participates in β ladder)trans-101.7127.9171.4-64.3175.4000110.4V26 E27 I36V26-L34 CarbonylContact O-C 3.49Å; V26-L34 WeakPolarHBondContact O-CA 3.39Å; E27-L34 HydrophobicContact CB-CD2 4.33Å; L34-I36 HydrophobicContact CB-CG1 4.22Å; L34-I36 PolarHBondContact O-N 2.95Å
35N93.9Very high93.8Very high98 Ų9876 Ų7652%0.52448%0.478SS..EExtended strand (participates in β ladder)trans-79.6108.5160.9-67.7-29.1000108.5V26V26-N35 PolarHBondContact N-O 2.88Å; V26-N35 WeakPolarHBondContact O-CA 3.48Å; V26-N35 WeakPolarHBondContact O-CB 3.42Å; V26-N35 PolarHBondContact O-N 2.73Å
36I94.7Very high93.5Very high61 Ų6184.2 Ų84.231%0.31351%0.512SS..EExtended strand (participates in β ladder)trans-100.5134.3177.6-60.4171000108.5L23 K24 A25 L34 Y45L23-I36 HydrophobicContact CD1-CG2 4.25Å; L23-I36 HydrophobicContact CD2-CG2 4.49Å; L23-I36 HydrophobicContact CG-CG2 4.12Å; K24-I36 CarbonylContact O-C 3.58Å; K24-I36 WeakPolarHBondContact O-CA 3.4Å; A25-I36 HydrophobicContact CB-CG1 4.37Å; L34-I36 HydrophobicContact CB-CG1 4.22Å; L34-I36 PolarHBondContact O-N 2.95Å; I36-Y45 VanDerWaalsContact C-OH 3.26Å; I36-Y45 VanDerWaalsContact CB-OH 3.27Å; I36-Y45 WeakPolarHBondContact CB-OH 3.02Å; I36-Y45 HydrophobicContact CG2-CE2 4.35Å; I36-Y45 PolarHBondContact O-OH 3.36Å
37T94.9Very high93.1Very high35 Ų3584.7 Ų84.722%0.21552%0.515CS..EExtended strand (participates in β ladder)trans-127143.1169.658.90000110.8L23 K24 K41L23-T37 WeakPolarHBondContact CA-O 3.38Å; K24-T37 PolarHBondContact N-O 3.14Å; K24-T37 PolarHBondContact O-N 2.69Å; T37-K41 CarbonylContact C-O 3.51Å; T37-K41 VanDerWaalsContact CA-O 3.22Å; T37-K41 WeakPolarHBondContact CA-O 3.11Å
38L94.7Very high92.8Very high24 Ų2485 Ų8513%0.12652%0.523CS..EExtended strand (participates in β ladder)trans-112.2118.8170.6-62.1-171.5000108.7I6 I21 E22 L23 G40 K41 Y45I6-L38 HydrophobicContact CD1-CD2 3.86Å; I21-L38 HydrophobicContact CG2-CB 3.88Å; I21-L38 HydrophobicContact CG2-CD2 4.17Å; I21-L38 HydrophobicContact CG2-CG 4.41Å; E22-L38 CarbonylContact O-C 3.52Å; E22-L38 VanDerWaalsContact O-CA 3.31Å; E22-L38 WeakPolarHBondContact O-CA 3.04Å; L23-L38 HydrophobicContact CB-CD2 3.69Å; L23-L38 HydrophobicContact CD1-CD2 3.77Å; L23-L38 HydrophobicContact CG-CD2 3.79Å; L38-G40 PolarHBondContact O-N 2.8Å; L38-K41 PolarHBondContact N-O 2.88Å; L38-K41 WeakPolarHBondContact O-CB 3.33Å; L38-K41 PolarHBondContact O-N 3.17Å; L38-Y45 HydrophobicContact CB-CD1 4.05Å; L38-Y45 HydrophobicContact CB-CE1 4.44Å; L38-Y45 HydrophobicContact CD1-CD1 3.56Å; L38-Y45 HydrophobicContact CD1-CD2 4.43Å; L38-Y45 HydrophobicContact CD1-CE1 4.4Å; L38-Y45 HydrophobicContact CD1-CG 3.59Å; L38-Y45 HydrophobicContact CG-CD1 3.51Å; L38-Y45 HydrophobicContact CG-CE1 3.9Å; L38-Y45 HydrophobicContact CG-CG 4Å
39N93.9Very high92.7Very high84 Ų8485 Ų8545%0.44952%0.523SS..THydrogen-bonded Turntrans46.343.4-170.2-65.8-16.3000111.5I21 E22 K41I21-N39 WeakPolarHBondContact CA-OD1 3.46Å; E22-N39 PolarHBondContact N-OD1 2.91Å; E22-N39 PolarHBondContact O-N 3.32Å; N39-K41 VanDerWaalsContact C-N 3.26Å; N39-K41 PolarHBondContact O-N 3.22Å
40G93.3Very high92.7Very high63 Ų6384.4 Ų84.465%0.64950%0.499SS*.THydrogen-bonded Turntrans75-1.5-17800000116.3L38L38-G40 PolarHBondContact O-N 2.8Å
41K93.7Very high92.7Very high160 Ų16081.8 Ų81.870%0.69647%0.474SS*.BIsolated β-bridgetrans-95.8132.3178.8-61.9-176.8-178.31790111.8T37 L38 N39 Y45T37-K41 CarbonylContact C-O 3.51Å; T37-K41 VanDerWaalsContact CA-O 3.22Å; T37-K41 WeakPolarHBondContact CA-O 3.11Å; L38-K41 PolarHBondContact N-O 2.88Å; L38-K41 WeakPolarHBondContact O-CB 3.33Å; L38-K41 PolarHBondContact O-N 3.17Å; N39-K41 VanDerWaalsContact C-N 3.26Å; N39-K41 PolarHBondContact O-N 3.22Å; K41-Y45 WeakPolarHBondContact O-CE1 3.15Å
42A93.1Very high92.9Very high67 Ų6780.9 Ų80.955%0.55446%0.462SS*.PPolyproline II helixtrans-75.6173.2172.400000112Y45A42-Y45 VanDerWaalsContact C-CE1 3.49Å
43S91.1Very high93Very high87 Ų8777.7 Ų77.761%0.60844%0.441SS*.SBendtrans-55.8146.9176.5-174.40000112.4Y45S43-Y45 VanDerWaalsContact N-CE1 3.33Å
44P91.4Very high93.2Very high121 Ų12175.3 Ų75.379%0.78642%0.422SS*.SBendcis-76.5138.73.731.4-35000113.1
45Y90.1Very high93.4Very high96 Ų9674 Ų7438%0.37641%0.412SS..PPolyproline II helixtrans-85.5120176.3-52.8-55.8000110I36 L38 K41 A42 S43I36-Y45 VanDerWaalsContact C-OH 3.26Å; I36-Y45 VanDerWaalsContact CB-OH 3.27Å; I36-Y45 WeakPolarHBondContact CB-OH 3.02Å; I36-Y45 HydrophobicContact CG2-CE2 4.35Å; I36-Y45 PolarHBondContact O-OH 3.36Å; L38-Y45 HydrophobicContact CB-CD1 4.05Å; L38-Y45 HydrophobicContact CB-CE1 4.44Å; L38-Y45 HydrophobicContact CD1-CD1 3.56Å; L38-Y45 HydrophobicContact CD1-CD2 4.43Å; L38-Y45 HydrophobicContact CD1-CE1 4.4Å; L38-Y45 HydrophobicContact CD1-CG 3.59Å; L38-Y45 HydrophobicContact CG-CD1 3.51Å; L38-Y45 HydrophobicContact CG-CE1 3.9Å; L38-Y45 HydrophobicContact CG-CG 4Å; K41-Y45 WeakPolarHBondContact O-CE1 3.15Å; A42-Y45 VanDerWaalsContact C-CE1 3.49Å; S43-Y45 VanDerWaalsContact N-CE1 3.33Å
46K89.2Confident93.7Very high183 Ų18369.4 Ų69.480%0.79639%0.387SS*.  trans-129.8124.3170.8-174.8175.7179.7177.70109.3
47V87.3Confident93.9Very high71 Ų7170.8 Ų70.843%0.4339%0.391SS..  trans-117.7139.2175.2179.40000106.7M18 I21M18-V47 HydrophobicContact CE-CG1 3.57Å; M18-V47 HydrophobicContact SD-CG1 3.19Å; M18-V47 WeakPolarHBondContact SD-CG1 3.17Å; I21-V47 HydrophobicContact CD1-CB 4.29Å; I21-V47 HydrophobicContact CD1-CG1 3.7Å; I21-V47 HydrophobicContact CD1-CG2 3.54Å
48T89.2Confident94Very high99 Ų9969.3 Ų69.361%0.60738%0.381SS*.  trans-143.3123.9-175.5-59.50000108.9
49N91.5Very high94.2Very high36 Ų3671.7 Ų71.719%0.19339%0.391CS..PPolyproline II helixtrans-64.5140.6172.7-73.981.9000111.3E8 Y15 E16E8-N49 VanDerWaalsContact CD-ND2 3.28Å; E8-N49 PolarHBondContact OE1-ND2 3.11Å; E8-N49 PolarHBondContact OE1-OD1 2.79Å; E8-N49 PolarHBondContact OE2-ND2 2.98Å; E8-N49 VanDerWaalsContact OE2-ND2 3.15Å; Y15-N49 HydrophobicContact CD1-CB 3.52Å; Y15-N49 HydrophobicContact CE1-CB 4.34Å; Y15-N49 HydrophobicContact CG-CB 4.01Å; E16-N49 PolarHBondContact O-ND2 3.24Å
50K93.3Very high94.4Very high109 Ų10967.7 Ų67.747%0.47437%0.37SS..PPolyproline II helixtrans-87.2128.7172.7176.3172165.7-1160109.3Y15 E16 A52Y15-K50 CarbonylContact C-O 3.59Å; Y15-K50 WeakPolarHBondContact CA-O 3.3Å; Y15-K50 WeakPolarHBondContact CD1-O 3.23Å; E16-K50 PolarHBondContact N-O 3.12Å; E16-K50 IonicContact OE1-NZ 2.67Å; E16-K50 PolarHBondContact OE1-NZ 2.81Å; E16-K50 WeakPolarHBondContact OE2-CD 3.45Å; E16-K50 IonicContact OE2-NZ 3.64Å; E16-K50 PolarHBondContact OE2-NZ 3.17Å; K50-A52 PolarHBondContact O-N 2.98Å
51L96Very high94.7Very high18 Ų1865 Ų659%0.09434%0.341CS..BIsolated β-bridgetrans-63.5129.6171.7-174.572.5000109G14 Y15 F54 P97 V142G14-L51 WeakPolarHBondContact O-CD1 3.35Å; Y15-L51 HydrophobicContact CD1-CB 4.35Å; Y15-L51 HydrophobicContact CD2-CD1 4.46Å; Y15-L51 HydrophobicContact CE1-CB 4.14Å; Y15-L51 HydrophobicContact CE1-CD1 4.17Å; Y15-L51 HydrophobicContact CE2-CD1 4.09Å; L51-F54 HydrophobicContact CD1-CE2 4.48Å; L51-F54 HydrophobicContact CD2-CE2 3.99Å; L51-F54 HydrophobicContact CG-CE2 4.32Å; L51-P97 HydrophobicContact CD2-CG 3.79Å; L51-V142 HydrophobicContact CD1-CG1 3.84Å
52A96.8Very high94.8Very high23 Ų2357.7 Ų57.719%0.1931%0.309CS..PPolyproline II helixtrans-70.6148.817600000110.7G14 E16 K50 N146G14-A52 WeakPolarHBondContact O-CB 3.36Å; G14-A52 PolarHBondContact O-N 3.11Å; E16-A52 HydrophobicContact CG-CB 3.9Å; K50-A52 PolarHBondContact O-N 2.98Å; A52-N146 PolarHBondContact O-ND2 3.27Å
53D97.4Very high94.9Very high47 Ų4758.2 Ų58.225%0.25130%0.3SS..PPolyproline II helixtrans-62.8144.4177.3-66.7-1.2000110.9R96D53-R96 WeakPolarHBondContact OD1-CG 3.5Å; D53-R96 IonicContact OD1-NE 2.68Å; D53-R96 IonicContact OD2-NE 2.68Å; D53-R96 PolarHBondContact OD2-NE 3.05Å; D53-R96 IonicContact OD2-NH2 2.87Å
54F98.4Very high95.2Very high0 Ų058.9 Ų58.90%030%0.297CS..EExtended strand (participates in β ladder)trans-83.4154.3177.6-79.1-112.4000111.6L51 G94 L95 I122 G126 V128 G141 V142 N146 I148L51-F54 HydrophobicContact CD1-CE2 4.48Å; L51-F54 HydrophobicContact CD2-CE2 3.99Å; L51-F54 HydrophobicContact CG-CE2 4.32Å; F54-G94 PolarHBondContact O-N 3.31Å; F54-L95 HydrophobicContact CB-CB 3.99Å; F54-L95 PolarHBondContact N-O 3.12Å; F54-L95 WeakPolarHBondContact O-CB 3.31Å; F54-L95 PolarHBondContact O-N 2.93Å; F54-I122 HydrophobicContact CB-CD1 3.95Å; F54-I122 HydrophobicContact CD2-CD1 4.31Å; F54-I122 HydrophobicContact CD2-CG2 3.9Å; F54-I122 HydrophobicContact CE2-CG2 3.78Å; F54-I122 HydrophobicContact CG-CD1 4.02Å; F54-I122 HydrophobicContact CG-CG2 4.46Å; F54-I122 HydrophobicContact CZ-CG2 4.21Å; F54-G126 WeakPolarHBondContact CZ-O 3.2Å; F54-V128 HydrophobicContact CD1-CG2 4.01Å; F54-V128 HydrophobicContact CE1-CG2 3.44Å; F54-V128 VanDerWaalsContact CE1-CG2 3.44Å; F54-V128 HydrophobicContact CZ-CG2 4.09Å; F54-G141 VanDerWaalsContact CE1-C 3.45Å; F54-G141 VanDerWaalsContact CE1-O 3.22Å; F54-G141 WeakPolarHBondContact CE1-O 3.46Å; F54-V142 HydrophobicContact CZ-CG1 4.06Å; F54-N146 HydrophobicContact CB-CB 4.35Å; F54-N146 HydrophobicContact CD1-CB 3.77Å; F54-N146 HydrophobicContact CD2-CB 3.74Å; F54-N146 HydrophobicContact CE1-CB 3.91Å; F54-N146 HydrophobicContact CE2-CB 3.84Å; F54-N146 HydrophobicContact CG-CB 3.68Å; F54-N146 HydrophobicContact CZ-CB 3.94Å; F54-I148 HydrophobicContact CD1-CD1 4.24Å; F54-I148 HydrophobicContact CD1-CG1 3.87Å
55K98.4Very high95.4Very high73 Ų7355.2 Ų55.232%0.31728%0.281SS..EExtended strand (participates in β ladder)trans-108.7138.9163.1-61.2-172.3170.1-152.30110.4E91 F92 T93 N146 L147 I148K55-E91 IonicContact NZ-OE1 2.73Å; K55-E91 PolarHBondContact NZ-OE1 3.37Å; K55-F92 CarbonylContact C-O 3.53Å; K55-F92 VanDerWaalsContact CA-O 3.31Å; K55-F92 WeakPolarHBondContact CA-O 3.1Å; K55-T93 HydrophobicContact CD-CG2 4.24Å; K55-T93 HydrophobicContact CG-CG2 4.13Å; K55-N146 PolarHBondContact N-O 3.02Å; K55-L147 HydrophobicContact CB-CD1 4.1Å; K55-L147 CarbonylContact O-C 3.52Å; K55-I148 PolarHBondContact O-N 3.27Å
56L98.7Very high95.8Very high1 Ų155.1 Ų55.11%0.00529%0.287CS..EExtended strand (participates in β ladder)trans-106.2120.2167.5167.864.1000109.4I58 L75 E91 F92 L95 I120 I148 L150L56-I58 HydrophobicContact CD1-CG1 4.2Å; L56-I58 HydrophobicContact CD2-CD1 4.27Å; L56-I58 HydrophobicContact CD2-CG1 4.41Å; L56-I58 HydrophobicContact CG-CG1 4.12Å; L56-L75 HydrophobicContact CD2-CD1 4.12Å; L56-L75 HydrophobicContact CD2-CD2 4.03Å; L56-E91 WeakPolarHBondContact O-CA 3.47Å; L56-F92 HydrophobicContact CB-CB 4.2Å; L56-F92 HydrophobicContact CB-CD2 4.43Å; L56-F92 HydrophobicContact CD2-CD2 3.93Å; L56-F92 HydrophobicContact CG-CD2 4.15Å; L56-F92 PolarHBondContact N-O 2.82Å; L56-F92 PolarHBondContact O-N 3.04Å; L56-L95 HydrophobicContact CB-CD1 3.55Å; L56-I120 HydrophobicContact CD2-CD1 3.99Å; L56-I148 WeakPolarHBondContact CA-O 3.5Å; L56-I148 HydrophobicContact CB-CB 4.43Å; L56-I148 HydrophobicContact CD1-CB 3.88Å; L56-I148 HydrophobicContact CD1-CG2 3.7Å; L56-L150 HydrophobicContact CD1-CB 4.47Å; L56-L150 HydrophobicContact CD1-CD1 3.66Å; L56-L150 HydrophobicContact CD1-CG 3.68Å
57K98.6Very high96.2Very high90 Ų9051 Ų5139%0.39127%0.27SS..EExtended strand (participates in β ladder)trans-107.5131.6171.5-69.5-172.7174.1-172.80110.3F90 E91 L147 I148 Q149 L150K57-F90 WeakPolarHBondContact CA-O 3.27Å; K57-E91 WeakPolarHBondContact CE-OE2 3.38Å; K57-E91 IonicContact NZ-OE2 2.8Å; K57-L147 HydrophobicContact CD-CD1 4.02Å; K57-L147 HydrophobicContact CG-CD1 4Å; K57-I148 PolarHBondContact N-O 2.54Å; K57-Q149 WeakPolarHBondContact O-CA 3.22Å; K57-L150 PolarHBondContact O-N 3.39Å
58I98.7Very high96.6Very high3 Ų348.3 Ų48.32%0.01525%0.254CS..EExtended strand (participates in β ladder)trans-117.8131.6176.3-55176.5000109.3L56 F73 Y89 F90 F92 L102 L150 V152L56-I58 HydrophobicContact CD1-CG1 4.2Å; L56-I58 HydrophobicContact CD2-CD1 4.27Å; L56-I58 HydrophobicContact CD2-CG1 4.41Å; L56-I58 HydrophobicContact CG-CG1 4.12Å; I58-F73 HydrophobicContact CD1-CB 4.31Å; I58-F73 HydrophobicContact CD1-CD1 4.4Å; I58-F73 HydrophobicContact CD1-CD2 4.31Å; I58-F73 HydrophobicContact CD1-CG 4.09Å; I58-F73 HydrophobicContact CG2-CD2 4.39Å; I58-F73 HydrophobicContact CG2-CE2 4.04Å; I58-F73 HydrophobicContact CG2-CZ 4.37Å; I58-Y89 WeakPolarHBondContact O-CA 3.22Å; I58-F90 HydrophobicContact CB-CB 4.15Å; I58-F90 HydrophobicContact CB-CD2 4.1Å; I58-F90 HydrophobicContact CG2-CD2 4.2Å; I58-F90 PolarHBondContact N-O 3.13Å; I58-F90 PolarHBondContact O-N 3.45Å; I58-F92 HydrophobicContact CD1-CD2 4.45Å; I58-F92 HydrophobicContact CD1-CE2 3.85Å; I58-L102 HydrophobicContact CD1-CD1 3.63Å; I58-L102 HydrophobicContact CD1-CD2 3.75Å; I58-L102 HydrophobicContact CD1-CG 4.34Å; I58-L150 CarbonylContact C-O 3.57Å; I58-L150 WeakPolarHBondContact CA-O 3.47Å; I58-L150 HydrophobicContact CG1-CB 4.39Å; I58-V152 HydrophobicContact CG2-CB 4.26Å; I58-V152 HydrophobicContact CG2-CG2 3.64Å
59K98.6Very high97Very high75 Ų7552.3 Ų52.333%0.32626%0.258SS..EExtended strand (participates in β ladder)trans-105.3122.8165.1-175.4-178.1-177.3-178.50109.5V61 P88 Y89 L150 T151 V152K59-V61 HydrophobicContact CD-CG1 4.21Å; K59-V61 HydrophobicContact CG-CG1 4.09Å; K59-P88 CarbonylContact C-O 3.34Å; K59-Y89 HydrophobicContact CB-CD1 4.31Å; K59-Y89 HydrophobicContact CB-CE1 4.1Å; K59-Y89 HydrophobicContact CD-CE1 4.05Å; K59-Y89 HydrophobicContact CG-CD1 4.29Å; K59-Y89 HydrophobicContact CG-CE1 3.71Å; K59-L150 PolarHBondContact N-O 3.04Å; K59-T151 CarbonylContact O-C 3.55Å; K59-T151 VanDerWaalsContact O-CA 3.3Å; K59-T151 WeakPolarHBondContact O-CA 3.37Å; K59-V152 PolarHBondContact O-N 2.89Å
60K98.3Very high97.2Very high0 Ų052.5 Ų52.50%027%0.268CS..EExtended strand (participates in β ladder)trans-95.9124.5177.6-172.181.6-159.8690110.8L68 A71 F73 P88 F90 E104 V152 N154K60-L68 HydrophobicContact CG-CB 4.03Å; K60-L68 HydrophobicContact CG-CD2 4.45Å; K60-L68 WeakPolarHBondContact CG-O 3.42Å; K60-L68 PolarHBondContact O-N 2.91Å; K60-A71 HydrophobicContact CD-CB 3.91Å; K60-A71 HydrophobicContact CG-CB 3.94Å; K60-F73 HydrophobicContact CD-CE2 3.65Å; K60-F73 HydrophobicContact CD-CZ 3.57Å; K60-P88 WeakPolarHBondContact CB-O 3.25Å; K60-P88 PolarHBondContact N-O 3.09Å; K60-F90 HydrophobicContact CB-CE2 3.9Å; K60-E104 WeakPolarHBondContact CE-OE1 3.25Å; K60-V152 HydrophobicContact CD-CB 4.24Å; K60-V152 HydrophobicContact CD-CG1 4.3Å; K60-V152 PolarHBondContact NZ-O 3.16Å; K60-N154 WeakPolarHBondContact CE-ND2 3.45Å; K60-N154 WeakPolarHBondContact CE-OD1 3.45Å; K60-N154 PolarHBondContact NZ-ND2 2.82Å; K60-N154 PolarHBondContact NZ-OD1 3.15Å
61V98.4Very high97.4Very high7 Ų747.3 Ų47.34%0.04225%0.246CC..EExtended strand (participates in β ladder)trans-131.4164.7178.9-59.80000113K59 N66 T151 V152 T153 N154K59-V61 HydrophobicContact CD-CG1 4.21Å; K59-V61 HydrophobicContact CG-CG1 4.09Å; V61-N66 CarbonylContact C-O 3.6Å; V61-N66 WeakPolarHBondContact CA-O 3.31Å; V61-N66 WeakPolarHBondContact CB-O 3.42Å; V61-T151 HydrophobicContact CG1-CG2 4.38Å; V61-T151 HydrophobicContact CG2-CG2 3.58Å; V61-V152 PolarHBondContact N-O 3.44Å; V61-T153 HydrophobicContact CG2-CG2 4.35Å; V61-T153 WeakPolarHBondContact CG2-OG1 3.34Å; V61-T153 WeakPolarHBondContact O-CA 3.49Å; V61-N154 PolarHBondContact O-N 2.8Å
62D97.1Very high97.5Very high6 Ų647 Ų473%0.03225%0.245CC..EExtended strand (participates in β ladder)trans-84.2177.8161.374.65.8000112D64 G65 N66 Y111 N154 K156D62-D64 PolarHBondContact O-N 3.03Å; D62-D64 WeakPolarHBondContact OD1-CA 3.42Å; D62-D64 WeakPolarHBondContact OD1-CB 3.3Å; D62-D64 PolarHBondContact OD1-N 2.93Å; D62-G65 PolarHBondContact O-N 3.39Å; D62-G65 VanDerWaalsContact O-N 3.09Å; D62-G65 PolarHBondContact OD1-N 3.46Å; D62-N66 PolarHBondContact N-O 2.88Å; D62-N66 WeakPolarHBondContact OD1-CB 3.49Å; D62-N66 PolarHBondContact OD1-N 3.37Å; D62-N66 PolarHBondContact OD1-ND2 2.85Å; D62-N66 PolarHBondContact OD2-ND2 2.87Å; D62-N66 VanDerWaalsContact OD2-ND2 3.16Å; D62-Y111 HydrophobicContact CB-CE1 3.62Å; D62-N154 CarbonylContact C-O 3.55Å; D62-N154 VanDerWaalsContact CA-O 3.3Å; D62-N154 WeakPolarHBondContact CA-O 3.47Å; D62-K156 WeakPolarHBondContact OD2-CE 3.26Å; D62-K156 IonicContact OD2-NZ 3.22Å; D62-K156 PolarHBondContact OD2-NZ 2.68Å
63Q95.1Very high97.5Very high78 Ų7846 Ų4636%0.36424%0.236SC..THydrogen-bonded Turntrans-65.2-14.7179.776.2-73.7-21.700114.5N154 R155Q63-N154 PolarHBondContact N-O 2.73Å; Q63-R155 HydrophobicContact CB-CG 4.27Å
64D96.1Very high97.6Very high100 Ų10047.9 Ų47.954%0.53524%0.24SC..THydrogen-bonded Turntrans-95.7-1.9179.3-49-44.2000110.9D62 K156D62-D64 PolarHBondContact O-N 3.03Å; D62-D64 WeakPolarHBondContact OD1-CA 3.42Å; D62-D64 WeakPolarHBondContact OD1-CB 3.3Å; D62-D64 PolarHBondContact OD1-N 2.93Å; D64-K156 IonicContact OD2-NZ 2.88Å; D64-K156 PolarHBondContact OD2-NZ 3.4Å
65G96.6Very high97.6Very high45 Ų4548 Ų4846%0.46424%0.24SC..SBendtrans87.94.4-179.200000114.8D62D62-G65 PolarHBondContact O-N 3.39Å; D62-G65 VanDerWaalsContact O-N 3.09Å; D62-G65 PolarHBondContact OD1-N 3.46Å
66N97.6Very high97.6Very high93 Ų9347.8 Ų47.850%0.49724%0.242SC..  trans-76.2143.7178.9-55.9-60.1000111V61 D62 L68V61-N66 CarbonylContact C-O 3.6Å; V61-N66 WeakPolarHBondContact CA-O 3.31Å; V61-N66 WeakPolarHBondContact CB-O 3.42Å; D62-N66 PolarHBondContact N-O 2.88Å; D62-N66 WeakPolarHBondContact OD1-CB 3.49Å; D62-N66 PolarHBondContact OD1-N 3.37Å; D62-N66 PolarHBondContact OD1-ND2 2.85Å; D62-N66 PolarHBondContact OD2-ND2 2.87Å; D62-N66 VanDerWaalsContact OD2-ND2 3.16Å; N66-L68 PolarHBondContact O-N 2.75Å
67E98Very high97.5Very high96 Ų9649 Ų4945%0.44926%0.255SS..BIsolated β-bridgetrans-61.4135.4177-66.3-175.4172.600112.1P88 Y89E67-P88 HydrophobicContact CB-CB 3.93Å; E67-P88 HydrophobicContact CB-CG 3.97Å; E67-P88 HydrophobicContact CG-CB 4.41Å; E67-P88 HydrophobicContact CG-CG 4.24Å; E67-P88 WeakPolarHBondContact OE2-CG 3.29Å; E67-Y89 WeakPolarHBondContact OE1-CE2 3.35Å; E67-Y89 PolarHBondContact OE1-OH 3.08Å
68L95.7Very high97.2Very high15 Ų1547.9 Ų47.98%0.07926%0.256CS..  trans-121.3114.2-177.2-173.966.4000111.1K60 N66 P108 Y111 N154K60-L68 HydrophobicContact CG-CB 4.03Å; K60-L68 HydrophobicContact CG-CD2 4.45Å; K60-L68 WeakPolarHBondContact CG-O 3.42Å; K60-L68 PolarHBondContact O-N 2.91Å; N66-L68 PolarHBondContact O-N 2.75Å; L68-P108 HydrophobicContact CD1-CB 4.02Å; L68-P108 HydrophobicContact CD1-CG 4.4Å; L68-P108 HydrophobicContact CD2-CB 3.87Å; L68-P108 HydrophobicContact CD2-CG 3.63Å; L68-P108 HydrophobicContact CG-CB 3.88Å; L68-P108 HydrophobicContact CG-CG 3.71Å; L68-Y111 HydrophobicContact CD1-CD2 3.84Å; L68-Y111 HydrophobicContact CD1-CE1 4.1Å; L68-Y111 HydrophobicContact CD1-CE2 3.32Å; L68-Y111 HydrophobicContact CD1-CG 4.44Å; L68-Y111 VanDerWaalsContact CD1-CZ 3.47Å; L68-Y111 HydrophobicContact CD2-CD1 3.86Å; L68-Y111 HydrophobicContact CD2-CD2 4.02Å; L68-Y111 HydrophobicContact CD2-CE1 4.07Å; L68-Y111 HydrophobicContact CD2-CE2 4.24Å; L68-Y111 HydrophobicContact CD2-CG 3.85Å; L68-Y111 HydrophobicContact CG-CE2 4.42Å; L68-N154 HydrophobicContact CD2-CB 3.99Å
69R97.1Very high97Very high184 Ų18454.3 Ų54.369%0.69430%0.301SS*.  trans-90162.6177.4-68.6-176.7-179.8-172.6-0.9112.1P88R69-P88 HydrophobicContact CG-CG 4.4Å
70G95.7Very high97Very high40 Ų4052.2 Ų52.241%0.41229%0.291SS..SBendtrans85.87.8177.600000114.7G86 V106G70-G86 PolarHBondContact N-O 3.32Å; G70-V106 WeakPolarHBondContact O-CG1 3.2Å
71A97.2Very high97Very high0 Ų056.6 Ų56.60%032%0.315CS..  trans-83.4157.6173.500000110.8K60 F73 T85 G86 F90 V106 P108K60-A71 HydrophobicContact CD-CB 3.91Å; K60-A71 HydrophobicContact CG-CB 3.94Å; A71-F73 HydrophobicContact CB-CE2 4.35Å; A71-T85 CarbonylContact O-C 3.58Å; A71-G86 PolarHBondContact O-N 3.39Å; A71-F90 HydrophobicContact CB-CZ 3.94Å; A71-F90 VanDerWaalsContact O-CE1 3.31Å; A71-F90 WeakPolarHBondContact O-CE1 3.37Å; A71-F90 WeakPolarHBondContact O-CZ 3.27Å; A71-V106 VanDerWaalsContact CA-O 3.3Å; A71-V106 WeakPolarHBondContact CA-O 3.35Å; A71-P108 HydrophobicContact CB-CG 3.7Å
72S98.1Very high97Very high12 Ų1259.3 Ų59.38%0.08433%0.327CS..EExtended strand (participates in β ladder)trans-134.6142.4169.5-58.50000110.1E84 T85 E104 T105 V106S72-E84 CarbonylContact C-O 3.24Å; S72-E84 VanDerWaalsContact CA-O 3.23Å; S72-E84 WeakPolarHBondContact CA-O 3.31Å; S72-T85 WeakPolarHBondContact OG-CB 3.47Å; S72-T85 WeakPolarHBondContact OG-CG2 3.35Å; S72-E104 CarbonylContact O-C 3.54Å; S72-E104 WeakPolarHBondContact O-CA 3.37Å; S72-T105 VanDerWaalsContact CB-OG1 3.29Å; S72-T105 WeakPolarHBondContact CB-OG1 3.47Å; S72-T105 PolarHBondContact O-N 3.04Å; S72-T105 PolarHBondContact O-OG1 2.81Å; S72-V106 PolarHBondContact N-O 2.85Å; S72-V106 VanDerWaalsContact N-O 3.08Å; S72-V106 PolarHBondContact O-N 2.92Å
73F98.5Very high97Very high0 Ų062.1 Ų62.10%034%0.344CS..EExtended strand (participates in β ladder)trans-124.9138.6177.6-73.2-79.8000110.7I58 K60 A71 T83 E84 F90 F92 L102 S103 E104 V152I58-F73 HydrophobicContact CD1-CB 4.31Å; I58-F73 HydrophobicContact CD1-CD1 4.4Å; I58-F73 HydrophobicContact CD1-CD2 4.31Å; I58-F73 HydrophobicContact CD1-CG 4.09Å; I58-F73 HydrophobicContact CG2-CD2 4.39Å; I58-F73 HydrophobicContact CG2-CE2 4.04Å; I58-F73 HydrophobicContact CG2-CZ 4.37Å; K60-F73 HydrophobicContact CD-CE2 3.65Å; K60-F73 HydrophobicContact CD-CZ 3.57Å; A71-F73 HydrophobicContact CB-CE2 4.35Å; F73-T83 CarbonylContact O-C 3.55Å; F73-T83 VanDerWaalsContact O-CA 3.25Å; F73-T83 WeakPolarHBondContact O-CA 3.33Å; F73-E84 PolarHBondContact N-O 2.84Å; F73-E84 PolarHBondContact O-N 2.8Å; F73-F90 AromaticContact CD2-CD1 4Å; F73-F90 HydrophobicContact CD2-CD1 4Å; F73-F90 AromaticContact CD2-CD2 3.77Å; F73-F90 HydrophobicContact CD2-CD2 3.77Å; F73-F90 AromaticContact CD2-CE1 3.9Å; F73-F90 HydrophobicContact CD2-CE1 3.9Å; F73-F90 AromaticContact CD2-CE2 3.7Å; F73-F90 HydrophobicContact CD2-CE2 3.7Å; F73-F90 AromaticContact CD2-CG 3.95Å; F73-F90 HydrophobicContact CD2-CG 3.95Å; F73-F90 AromaticContact CD2-CZ 3.75Å; F73-F90 HydrophobicContact CD2-CZ 3.75Å; F73-F90 HydrophobicContact CE2-CD2 4.01Å; F73-F90 AromaticContact CE2-CE2 3.66Å; F73-F90 HydrophobicContact CE2-CE2 3.66Å; F73-F90 AromaticContact CE2-CZ 3.95Å; F73-F90 HydrophobicContact CE2-CZ 3.95Å; F73-F92 HydrophobicContact CB-CE2 4.4Å; F73-F92 HydrophobicContact CB-CZ 4.12Å; F73-L102 HydrophobicContact CB-CD1 3.99Å; F73-L102 HydrophobicContact CD1-CD1 3.93Å; F73-L102 HydrophobicContact CD1-CG 4.26Å; F73-L102 HydrophobicContact CG-CD1 4.28Å; F73-S103 CarbonylContact C-O 3.56Å; F73-S103 VanDerWaalsContact CA-O 3.26Å; F73-S103 WeakPolarHBondContact CA-O 3.36Å; F73-S103 WeakPolarHBondContact CD1-O 3.4Å; F73-E104 HydrophobicContact CD1-CB 4.02Å; F73-E104 HydrophobicContact CD1-CG 4.39Å; F73-E104 HydrophobicContact CE1-CB 3.62Å; F73-E104 HydrophobicContact CE1-CG 3.88Å; F73-E104 HydrophobicContact CZ-CB 4.31Å; F73-E104 HydrophobicContact CZ-CG 4.08Å; F73-V152 HydrophobicContact CE1-CB 4.29Å; F73-V152 HydrophobicContact CE1-CG1 3.94Å; F73-V152 HydrophobicContact CE1-CG2 4.08Å; F73-V152 HydrophobicContact CZ-CB 3.78Å; F73-V152 HydrophobicContact CZ-CG1 3.65Å; F73-V152 HydrophobicContact CZ-CG2 3.93Å
74R98.5Very high97.2Very high88 Ų8861.2 Ų61.233%0.33234%0.34SS..EExtended strand (participates in β ladder)trans-113.7131169-178.6177.5178-150.76.8109.9D81 Q82 T83 S103 T105R74-D81 IonicContact CZ-OD1 3.54Å; R74-D81 IonicContact CZ-OD2 2.73Å; R74-D81 IonicContact NE-OD1 3.39Å; R74-D81 PolarHBondContact NE-OD1 2.84Å; R74-D81 IonicContact NE-OD2 2.88Å; R74-D81 VanDerWaalsContact NH2-CG 3.28Å; R74-D81 IonicContact NH2-OD1 3.95Å; R74-D81 PolarHBondContact NH2-OD1 2.86Å; R74-D81 VanDerWaalsContact NH2-OD1 3.15Å; R74-D81 IonicContact NH2-OD2 3.71Å; R74-D81 PolarHBondContact NH2-OD2 2.91Å; R74-Q82 VanDerWaalsContact CA-O 3.31Å; R74-Q82 WeakPolarHBondContact CA-O 3.49Å; R74-T83 HydrophobicContact CB-CG2 4.49Å; R74-T83 WeakPolarHBondContact CB-OG1 3.4Å; R74-T83 WeakPolarHBondContact CG-OG1 3.45Å; R74-S103 PolarHBondContact N-O 3.26Å; R74-S103 PolarHBondContact O-N 2.75Å; R74-S103 PolarHBondContact O-OG 2.89Å; R74-T105 HydrophobicContact CB-CG2 3.52Å
75L98.7Very high97.2Very high1 Ų161.1 Ų61.11%0.00534%0.343CS..EExtended strand (participates in β ladder)trans-111.7119.4171.3-172.273.2000108.1L56 Y80 D81 Q82 F92 L95 Y100 L102 I120L56-L75 HydrophobicContact CD2-CD1 4.12Å; L56-L75 HydrophobicContact CD2-CD2 4.03Å; L75-Y80 HydrophobicContact CB-CD1 4.44Å; L75-Y80 HydrophobicContact CB-CE1 4.12Å; L75-Y80 HydrophobicContact CD2-CD1 4.12Å; L75-Y80 HydrophobicContact CD2-CE1 3.78Å; L75-Y80 HydrophobicContact CG-CD1 4.29Å; L75-Y80 HydrophobicContact CG-CE1 4.22Å; L75-D81 WeakPolarHBondContact O-CA 2.98Å; L75-Q82 PolarHBondContact N-O 3.4Å; L75-Q82 PolarHBondContact O-N 2.81Å; L75-Q82 VanDerWaalsContact O-N 3.07Å; L75-F92 HydrophobicContact CB-CD1 3.82Å; L75-F92 HydrophobicContact CB-CE1 3.73Å; L75-F92 HydrophobicContact CB-CE2 4.47Å; L75-F92 HydrophobicContact CB-CG 4.23Å; L75-F92 HydrophobicContact CB-CZ 4.08Å; L75-F92 HydrophobicContact CD2-CB 4.02Å; L75-F92 HydrophobicContact CD2-CD1 4.24Å; L75-F92 HydrophobicContact CD2-CG 4.01Å; L75-L95 HydrophobicContact CD2-CD1 3.92Å; L75-L95 HydrophobicContact CD2-CD2 3.65Å; L75-L95 HydrophobicContact CD2-CG 4.46Å; L75-Y100 HydrophobicContact CD2-CD1 4.15Å; L75-Y100 HydrophobicContact CG-CD1 4.17Å; L75-L102 HydrophobicContact CD1-CB 4Å; L75-L102 HydrophobicContact CD1-CD1 4.32Å; L75-I120 HydrophobicContact CD1-CD1 4.45Å
76I98.3Very high97Very high69 Ų6960.6 Ų60.635%0.35434%0.338SS..EExtended strand (participates in β ladder)trans-123.1140178.5-174.1170.9000110.3Y80 D81 Y100 S101I76-Y80 CarbonylContact C-O 3.56Å; I76-Y80 WeakPolarHBondContact CA-O 3.38Å; I76-D81 HydrophobicContact CG1-CB 4.43Å; I76-Y100 CarbonylContact O-C 3.44Å; I76-Y100 WeakPolarHBondContact O-CA 3.41Å; I76-S101 PolarHBondContact N-O 2.55Å; I76-S101 PolarHBondContact O-N 2.78Å
77G97.3Very high96.7Very high27 Ų2757.2 Ų57.228%0.27833%0.325SS..EExtended strand (participates in β ladder)trans174-152.2-178.800000113.1S79 Y80 E99G77-S79 PolarHBondContact O-N 2.77Å; G77-Y80 PolarHBondContact N-O 3.01Å; G77-Y80 PolarHBondContact O-N 3.02Å; G77-E99 VanDerWaalsContact CA-O 3.25Å; G77-E99 WeakPolarHBondContact CA-O 3.08Å
78T91.3Very high96.7Very high67 Ų6753.1 Ų53.141%0.41131%0.307SS..THydrogen-bonded Turntrans-42.289-178.1-510000113.7Y80 G98 E99T78-Y80 PolarHBondContact O-N 3.48Å; T78-Y80 VanDerWaalsContact O-N 3.13Å; T78-G98 WeakPolarHBondContact OG1-CA 3.48Å; T78-E99 PolarHBondContact N-O 2.78Å; T78-E99 PolarHBondContact OG1-N 2.88Å; T78-E99 PolarHBondContact OG1-O 2.98Å
79S94.5Very high96.9Very high138 Ų13858.6 Ų58.697%0.96533%0.327SS*.THydrogen-bonded Turntrans47.834-172.9-57.50000114.2G77G77-S79 PolarHBondContact O-N 2.77Å
80Y97.9Very high96.9Very high31 Ų3150.2 Ų50.212%0.12230%0.296CS..EExtended strand (participates in β ladder)trans-133.2131.2-175.4-166.4-88000109.6L75 I76 G77 T78 Q82 F92 T93 L95 Y100L75-Y80 HydrophobicContact CB-CD1 4.44Å; L75-Y80 HydrophobicContact CB-CE1 4.12Å; L75-Y80 HydrophobicContact CD2-CD1 4.12Å; L75-Y80 HydrophobicContact CD2-CE1 3.78Å; L75-Y80 HydrophobicContact CG-CD1 4.29Å; L75-Y80 HydrophobicContact CG-CE1 4.22Å; I76-Y80 CarbonylContact C-O 3.56Å; I76-Y80 WeakPolarHBondContact CA-O 3.38Å; G77-Y80 PolarHBondContact N-O 3.01Å; G77-Y80 PolarHBondContact O-N 3.02Å; T78-Y80 PolarHBondContact O-N 3.48Å; T78-Y80 VanDerWaalsContact O-N 3.13Å; Y80-Q82 HydrophobicContact CD1-CB 4.47Å; Y80-Q82 HydrophobicContact CE1-CB 3.64Å; Y80-Q82 PolarHBondContact OH-OE1 3.28Å; Y80-F92 AromaticContact CE1-CD1 4Å; Y80-F92 HydrophobicContact CE1-CD1 4Å; Y80-F92 WeakPolarHBondContact OH-CB 3.35Å; Y80-T93 VanDerWaalsContact CE2-O 3.27Å; Y80-T93 WeakPolarHBondContact CE2-O 3.42Å; Y80-L95 HydrophobicContact CD1-CD2 4.16Å; Y80-L95 HydrophobicContact CD2-CD2 4.01Å; Y80-L95 HydrophobicContact CE1-CD2 3.9Å; Y80-L95 HydrophobicContact CE2-CD2 3.78Å; Y80-L95 HydrophobicContact CG-CD2 4.2Å; Y80-Y100 HydrophobicContact CD1-CD1 4.48Å; Y80-Y100 HydrophobicContact CD1-CE1 4.33Å; Y80-Y100 HydrophobicContact CG-CE1 4.04Å
81D98.3Very high97.1Very high92 Ų9251.7 Ų51.749%0.49229%0.292SS..EExtended strand (participates in β ladder)trans-154.9100.3175.8-170.7-2.7000108.7R74 L75 I76R74-D81 IonicContact CZ-OD1 3.54Å; R74-D81 IonicContact CZ-OD2 2.73Å; R74-D81 IonicContact NE-OD1 3.39Å; R74-D81 PolarHBondContact NE-OD1 2.84Å; R74-D81 IonicContact NE-OD2 2.88Å; R74-D81 VanDerWaalsContact NH2-CG 3.28Å; R74-D81 IonicContact NH2-OD1 3.95Å; R74-D81 PolarHBondContact NH2-OD1 2.86Å; R74-D81 VanDerWaalsContact NH2-OD1 3.15Å; R74-D81 IonicContact NH2-OD2 3.71Å; R74-D81 PolarHBondContact NH2-OD2 2.91Å; L75-D81 WeakPolarHBondContact O-CA 2.98Å; I76-D81 HydrophobicContact CG1-CB 4.43Å
82Q98.5Very high97.1Very high64 Ų6451.7 Ų51.730%0.29929%0.292SS..EExtended strand (participates in β ladder)trans-136.2145.4-177.2-174.1170.1-24.600110R74 L75 Y80 E84 F92R74-Q82 VanDerWaalsContact CA-O 3.31Å; R74-Q82 WeakPolarHBondContact CA-O 3.49Å; L75-Q82 PolarHBondContact N-O 3.4Å; L75-Q82 PolarHBondContact O-N 2.81Å; L75-Q82 VanDerWaalsContact O-N 3.07Å; Y80-Q82 HydrophobicContact CD1-CB 4.47Å; Y80-Q82 HydrophobicContact CE1-CB 3.64Å; Y80-Q82 PolarHBondContact OH-OE1 3.28Å; Q82-E84 PolarHBondContact NE2-OE1 2.91Å; Q82-F92 HydrophobicContact CB-CD1 4.07Å; Q82-F92 HydrophobicContact CB-CE1 4.18Å; Q82-F92 HydrophobicContact CG-CD1 4.16Å; Q82-F92 HydrophobicContact CG-CE1 4.24Å; Q82-F92 WeakPolarHBondContact O-CE1 3.45Å
83T98.3Very high97.1Very high64 Ų6454 Ų5439%0.39331%0.306SS..EExtended strand (participates in β ladder)trans-122.7127.8173.7-59.50000109.5F73 R74 T85F73-T83 CarbonylContact O-C 3.55Å; F73-T83 VanDerWaalsContact O-CA 3.25Å; F73-T83 WeakPolarHBondContact O-CA 3.33Å; R74-T83 HydrophobicContact CB-CG2 4.49Å; R74-T83 WeakPolarHBondContact CB-OG1 3.4Å; R74-T83 WeakPolarHBondContact CG-OG1 3.45Å; T83-T85 HydrophobicContact CG2-CG2 4.13Å
84E98.3Very high97Very high60 Ų6055.7 Ų55.728%0.2832%0.323SS..EExtended strand (participates in β ladder)trans-110144.1174.1-69.2-61.2134.500109.6S72 F73 Q82 F90 F92S72-E84 CarbonylContact C-O 3.24Å; S72-E84 VanDerWaalsContact CA-O 3.23Å; S72-E84 WeakPolarHBondContact CA-O 3.31Å; F73-E84 PolarHBondContact N-O 2.84Å; F73-E84 PolarHBondContact O-N 2.8Å; Q82-E84 PolarHBondContact NE2-OE1 2.91Å; E84-F90 HydrophobicContact CB-CB 4.05Å; E84-F90 HydrophobicContact CB-CD1 3.62Å; E84-F90 HydrophobicContact CB-CG 4.33Å; E84-F92 HydrophobicContact CB-CE1 4.28Å; E84-F92 HydrophobicContact CB-CE2 4.48Å; E84-F92 HydrophobicContact CB-CZ 3.94Å; E84-F92 HydrophobicContact CG-CD1 4.16Å; E84-F92 HydrophobicContact CG-CE1 3.72Å; E84-F92 HydrophobicContact CG-CE2 4.29Å; E84-F92 HydrophobicContact CG-CZ 3.79Å
85T97.7Very high97Very high97 Ų9751.6 Ų51.660%0.59531%0.308SS*.EExtended strand (participates in β ladder)trans-135.4161.8-168.771.20000112.6A71 S72 T83 G87A71-T85 CarbonylContact O-C 3.58Å; S72-T85 WeakPolarHBondContact OG-CB 3.47Å; S72-T85 WeakPolarHBondContact OG-CG2 3.35Å; T83-T85 HydrophobicContact CG2-CG2 4.13Å; T85-G87 VanDerWaalsContact C-N 3.31Å; T85-G87 PolarHBondContact O-N 2.9Å
86G92.5Very high97Very high35 Ų3558.4 Ų58.436%0.36133%0.333SS..SBendtrans90.6-38.217000000114.6G70 A71G70-G86 PolarHBondContact N-O 3.32Å; A71-G86 PolarHBondContact O-N 3.39Å
87G91.3Very high96.9Very high22 Ų2257.3 Ų57.323%0.22733%0.331CS..  trans57.6-171.7179.100000114.3T85 Y89T85-G87 VanDerWaalsContact C-N 3.31Å; T85-G87 PolarHBondContact O-N 2.9Å; G87-Y89 VanDerWaalsContact C-N 3.27Å
88P97.5Very high96.9Very high9 Ų956.9 Ų56.96%0.05833%0.326CS..SBendcis-81.2-4.60.433.2-29.5000112.8K59 K60 E67 R69K59-P88 CarbonylContact C-O 3.34Å; K60-P88 WeakPolarHBondContact CB-O 3.25Å; K60-P88 PolarHBondContact N-O 3.09Å; E67-P88 HydrophobicContact CB-CB 3.93Å; E67-P88 HydrophobicContact CB-CG 3.97Å; E67-P88 HydrophobicContact CG-CB 4.41Å; E67-P88 HydrophobicContact CG-CG 4.24Å; E67-P88 WeakPolarHBondContact OE2-CG 3.29Å; R69-P88 HydrophobicContact CG-CG 4.4Å
89Y98.5Very high97.3Very high131 Ų13159 Ų5951%0.51433%0.332SS..EExtended strand (participates in β ladder)trans-111.1137.7179-61.7-77.3000110.7I58 K59 E67 G87I58-Y89 WeakPolarHBondContact O-CA 3.22Å; K59-Y89 HydrophobicContact CB-CD1 4.31Å; K59-Y89 HydrophobicContact CB-CE1 4.1Å; K59-Y89 HydrophobicContact CD-CE1 4.05Å; K59-Y89 HydrophobicContact CG-CD1 4.29Å; K59-Y89 HydrophobicContact CG-CE1 3.71Å; E67-Y89 WeakPolarHBondContact OE1-CE2 3.35Å; E67-Y89 PolarHBondContact OE1-OH 3.08Å; G87-Y89 VanDerWaalsContact C-N 3.27Å
90F98.5Very high97.5Very high8 Ų852.7 Ų52.74%0.03529%0.287CS..EExtended strand (participates in β ladder)trans-132.5141.2179.4-49-101.8000108.9K57 I58 K60 A71 F73 E84 F92K57-F90 WeakPolarHBondContact CA-O 3.27Å; I58-F90 HydrophobicContact CB-CB 4.15Å; I58-F90 HydrophobicContact CB-CD2 4.1Å; I58-F90 HydrophobicContact CG2-CD2 4.2Å; I58-F90 PolarHBondContact N-O 3.13Å; I58-F90 PolarHBondContact O-N 3.45Å; K60-F90 HydrophobicContact CB-CE2 3.9Å; A71-F90 HydrophobicContact CB-CZ 3.94Å; A71-F90 VanDerWaalsContact O-CE1 3.31Å; A71-F90 WeakPolarHBondContact O-CE1 3.37Å; A71-F90 WeakPolarHBondContact O-CZ 3.27Å; F73-F90 AromaticContact CD2-CD1 4Å; F73-F90 HydrophobicContact CD2-CD1 4Å; F73-F90 AromaticContact CD2-CD2 3.77Å; F73-F90 HydrophobicContact CD2-CD2 3.77Å; F73-F90 AromaticContact CD2-CE1 3.9Å; F73-F90 HydrophobicContact CD2-CE1 3.9Å; F73-F90 AromaticContact CD2-CE2 3.7Å; F73-F90 HydrophobicContact CD2-CE2 3.7Å; F73-F90 AromaticContact CD2-CG 3.95Å; F73-F90 HydrophobicContact CD2-CG 3.95Å; F73-F90 AromaticContact CD2-CZ 3.75Å; F73-F90 HydrophobicContact CD2-CZ 3.75Å; F73-F90 HydrophobicContact CE2-CD2 4.01Å; F73-F90 AromaticContact CE2-CE2 3.66Å; F73-F90 HydrophobicContact CE2-CE2 3.66Å; F73-F90 AromaticContact CE2-CZ 3.95Å; F73-F90 HydrophobicContact CE2-CZ 3.95Å; E84-F90 HydrophobicContact CB-CB 4.05Å; E84-F90 HydrophobicContact CB-CD1 3.62Å; E84-F90 HydrophobicContact CB-CG 4.33Å; F90-F92 HydrophobicContact CB-CE2 4.42Å
91E98.5Very high97.5Very high70 Ų7053.1 Ų53.133%0.32729%0.294SS..EExtended strand (participates in β ladder)trans-129.5123.6177.2-176.3167.3139.800110.3K55 L56 K57 T93K55-E91 IonicContact NZ-OE1 2.73Å; K55-E91 PolarHBondContact NZ-OE1 3.37Å; L56-E91 WeakPolarHBondContact O-CA 3.47Å; K57-E91 WeakPolarHBondContact CE-OE2 3.38Å; K57-E91 IonicContact NZ-OE2 2.8Å; E91-T93 HydrophobicContact CG-CG2 3.76Å; E91-T93 VanDerWaalsContact OE1-CG2 3.32Å; E91-T93 WeakPolarHBondContact OE1-CG2 3.35Å
92F98.6Very high97.5Very high0 Ų048.7 Ų48.70%027%0.27CS..EExtended strand (participates in β ladder)trans-109.6136.7167.5-58.7-89.4000108.2K55 L56 I58 F73 L75 Y80 Q82 E84 F90 L95K55-F92 CarbonylContact C-O 3.53Å; K55-F92 VanDerWaalsContact CA-O 3.31Å; K55-F92 WeakPolarHBondContact CA-O 3.1Å; L56-F92 HydrophobicContact CB-CB 4.2Å; L56-F92 HydrophobicContact CB-CD2 4.43Å; L56-F92 HydrophobicContact CD2-CD2 3.93Å; L56-F92 HydrophobicContact CG-CD2 4.15Å; L56-F92 PolarHBondContact N-O 2.82Å; L56-F92 PolarHBondContact O-N 3.04Å; I58-F92 HydrophobicContact CD1-CD2 4.45Å; I58-F92 HydrophobicContact CD1-CE2 3.85Å; F73-F92 HydrophobicContact CB-CE2 4.4Å; F73-F92 HydrophobicContact CB-CZ 4.12Å; L75-F92 HydrophobicContact CB-CD1 3.82Å; L75-F92 HydrophobicContact CB-CE1 3.73Å; L75-F92 HydrophobicContact CB-CE2 4.47Å; L75-F92 HydrophobicContact CB-CG 4.23Å; L75-F92 HydrophobicContact CB-CZ 4.08Å; L75-F92 HydrophobicContact CD2-CB 4.02Å; L75-F92 HydrophobicContact CD2-CD1 4.24Å; L75-F92 HydrophobicContact CD2-CG 4.01Å; Y80-F92 AromaticContact CE1-CD1 4Å; Y80-F92 HydrophobicContact CE1-CD1 4Å; Y80-F92 WeakPolarHBondContact OH-CB 3.35Å; Q82-F92 HydrophobicContact CB-CD1 4.07Å; Q82-F92 HydrophobicContact CB-CE1 4.18Å; Q82-F92 HydrophobicContact CG-CD1 4.16Å; Q82-F92 HydrophobicContact CG-CE1 4.24Å; Q82-F92 WeakPolarHBondContact O-CE1 3.45Å; E84-F92 HydrophobicContact CB-CE1 4.28Å; E84-F92 HydrophobicContact CB-CE2 4.48Å; E84-F92 HydrophobicContact CB-CZ 3.94Å; E84-F92 HydrophobicContact CG-CD1 4.16Å; E84-F92 HydrophobicContact CG-CE1 3.72Å; E84-F92 HydrophobicContact CG-CE2 4.29Å; E84-F92 HydrophobicContact CG-CZ 3.79Å; F90-F92 HydrophobicContact CB-CE2 4.42Å; F92-L95 HydrophobicContact CB-CD1 4.46Å; F92-L95 HydrophobicContact CB-CD2 4.46Å
93T98Very high97.5Very high62 Ų6247 Ų4738%0.3827%0.266SS..EExtended strand (participates in β ladder)trans-129.2162.9-174.766.30000111.1K55 Y80 E91K55-T93 HydrophobicContact CD-CG2 4.24Å; K55-T93 HydrophobicContact CG-CG2 4.13Å; Y80-T93 VanDerWaalsContact CE2-O 3.27Å; Y80-T93 WeakPolarHBondContact CE2-O 3.42Å; E91-T93 HydrophobicContact CG-CG2 3.76Å; E91-T93 VanDerWaalsContact OE1-CG2 3.32Å; E91-T93 WeakPolarHBondContact OE1-CG2 3.35Å
94G97.2Very high97.5Very high34 Ų3445 Ų4535%0.35125%0.252SS..EExtended strand (participates in β ladder)trans75.226.6178.800000113.6F54 R96F54-G94 PolarHBondContact O-N 3.31Å; G94-R96 PolarHBondContact O-N 2.86Å
95L98.1Very high97.4Very high2 Ų245.5 Ų45.51%0.0126%0.259CS..EExtended strand (participates in β ladder)trans-80.9113.3-178.9-52.7-176.7000109.9F54 L56 L75 Y80 F92 Y100 I122F54-L95 HydrophobicContact CB-CB 3.99Å; F54-L95 PolarHBondContact N-O 3.12Å; F54-L95 WeakPolarHBondContact O-CB 3.31Å; F54-L95 PolarHBondContact O-N 2.93Å; L56-L95 HydrophobicContact CB-CD1 3.55Å; L75-L95 HydrophobicContact CD2-CD1 3.92Å; L75-L95 HydrophobicContact CD2-CD2 3.65Å; L75-L95 HydrophobicContact CD2-CG 4.46Å; Y80-L95 HydrophobicContact CD1-CD2 4.16Å; Y80-L95 HydrophobicContact CD2-CD2 4.01Å; Y80-L95 HydrophobicContact CE1-CD2 3.9Å; Y80-L95 HydrophobicContact CE2-CD2 3.78Å; Y80-L95 HydrophobicContact CG-CD2 4.2Å; F92-L95 HydrophobicContact CB-CD1 4.46Å; F92-L95 HydrophobicContact CB-CD2 4.46Å; L95-Y100 HydrophobicContact CB-CE2 4.48Å; L95-Y100 HydrophobicContact CD2-CD1 4.42Å; L95-Y100 HydrophobicContact CD2-CE1 3.9Å; L95-I122 HydrophobicContact CB-CD1 3.96Å
96R97.1Very high97.4Very high144 Ų14444.2 Ų44.254%0.54325%0.251SS..  trans-94.2168.2-178.8-73.6175.6-175.7178.95.4110.8D53 G94 G98 Y100D53-R96 WeakPolarHBondContact OD1-CG 3.5Å; D53-R96 IonicContact OD1-NE 2.68Å; D53-R96 IonicContact OD2-NE 2.68Å; D53-R96 PolarHBondContact OD2-NE 3.05Å; D53-R96 IonicContact OD2-NH2 2.87Å; G94-R96 PolarHBondContact O-N 2.86Å; R96-G98 PolarHBondContact O-N 2.86Å; R96-Y100 PolarHBondContact N-OH 3.01Å; R96-Y100 WeakPolarHBondContact O-CE2 3.23Å; R96-Y100 PolarHBondContact O-OH 2.84Å
97P97.2Very high97.5Very high47 Ų4745 Ų4531%0.30525%0.248SC..SBendtrans-48.7128.2167.9-30.837.8000112L51 I122 R124L51-P97 HydrophobicContact CD2-CG 3.79Å; P97-I122 CarbonylContact C-O 3.49Å; P97-I122 WeakPolarHBondContact CA-O 3.27Å; P97-R124 HydrophobicContact CB-CG 4.2Å
98G98.3Very high97.7Very high18 Ų1844.3 Ų44.319%0.18624%0.24CC..EExtended strand (participates in β ladder)trans153.2-174-174.400000113.3T78 R96 I122T78-G98 WeakPolarHBondContact OG1-CA 3.48Å; R96-G98 PolarHBondContact O-N 2.86Å; G98-I122 PolarHBondContact N-O 3.32Å; G98-I122 PolarHBondContact O-N 3.17Å
99E98.4Very high97.5Very high112 Ų11251.4 Ų51.452%0.52328%0.277SS..EExtended strand (participates in β ladder)trans-105.8138.7-178.1-61.2-61.1124.300110.9G77 T78 S121G77-E99 VanDerWaalsContact CA-O 3.25Å; G77-E99 WeakPolarHBondContact CA-O 3.08Å; T78-E99 PolarHBondContact N-O 2.78Å; T78-E99 PolarHBondContact OG1-N 2.88Å; T78-E99 PolarHBondContact OG1-O 2.98Å; E99-S121 WeakPolarHBondContact OE1-CB 3.38Å; E99-S121 WeakPolarHBondContact OE2-CB 3.22Å
100Y98.7Very high97.3Very high5 Ų546.7 Ų46.72%0.0227%0.269CS..EExtended strand (participates in β ladder)trans-134.2151.1179.5-59.4-90.8000111L75 I76 Y80 L95 R96 R119 I120 I122L75-Y100 HydrophobicContact CD2-CD1 4.15Å; L75-Y100 HydrophobicContact CG-CD1 4.17Å; I76-Y100 CarbonylContact O-C 3.44Å; I76-Y100 WeakPolarHBondContact O-CA 3.41Å; Y80-Y100 HydrophobicContact CD1-CD1 4.48Å; Y80-Y100 HydrophobicContact CD1-CE1 4.33Å; Y80-Y100 HydrophobicContact CG-CE1 4.04Å; L95-Y100 HydrophobicContact CB-CE2 4.48Å; L95-Y100 HydrophobicContact CD2-CD1 4.42Å; L95-Y100 HydrophobicContact CD2-CE1 3.9Å; R96-Y100 PolarHBondContact N-OH 3.01Å; R96-Y100 WeakPolarHBondContact O-CE2 3.23Å; R96-Y100 PolarHBondContact O-OH 2.84Å; Y100-R119 CarbonylContact O-C 3.44Å; Y100-R119 VanDerWaalsContact O-CA 3.31Å; Y100-R119 WeakPolarHBondContact O-CA 3.21Å; Y100-I120 PolarHBondContact N-O 2.8Å; Y100-I120 PolarHBondContact O-N 2.82Å; Y100-I122 HydrophobicContact CD2-CD1 4.44Å; Y100-I122 HydrophobicContact CE2-CD1 4.01Å; Y100-I122 HydrophobicContact CE2-CG1 4.45Å
101S98.5Very high97.1Very high39 Ų3948.1 Ų48.127%0.27328%0.275SS..EExtended strand (participates in β ladder)trans-124.9117.1174.6-65.20000109.6I76 V118I76-S101 PolarHBondContact N-O 2.55Å; I76-S101 PolarHBondContact O-N 2.78Å; S101-V118 WeakPolarHBondContact CA-O 3.43Å
102L98.7Very high96.9Very high0 Ų051 Ų510%029%0.288CS..EExtended strand (participates in β ladder)trans-92.3135.2175.317967.4000109.9I58 F73 L75 T117 V118 I120 L150I58-L102 HydrophobicContact CD1-CD1 3.63Å; I58-L102 HydrophobicContact CD1-CD2 3.75Å; I58-L102 HydrophobicContact CD1-CG 4.34Å; F73-L102 HydrophobicContact CB-CD1 3.99Å; F73-L102 HydrophobicContact CD1-CD1 3.93Å; F73-L102 HydrophobicContact CD1-CG 4.26Å; F73-L102 HydrophobicContact CG-CD1 4.28Å; L75-L102 HydrophobicContact CD1-CB 4Å; L75-L102 HydrophobicContact CD1-CD1 4.32Å; L102-T117 CarbonylContact O-C 3.52Å; L102-T117 VanDerWaalsContact O-CA 3.27Å; L102-T117 WeakPolarHBondContact O-CA 2.88Å; L102-V118 HydrophobicContact CB-CB 4.44Å; L102-V118 PolarHBondContact N-O 3.32Å; L102-V118 PolarHBondContact O-N 3.03Å; L102-I120 HydrophobicContact CB-CD1 4.36Å; L102-L150 HydrophobicContact CD2-CD1 3.81Å
103S97.8Very high96.7Very high28 Ų2851.7 Ų51.720%0.19630%0.295CS..EExtended strand (participates in β ladder)trans-136.8143.117657.10000110.9F73 R74F73-S103 CarbonylContact C-O 3.56Å; F73-S103 VanDerWaalsContact CA-O 3.26Å; F73-S103 WeakPolarHBondContact CA-O 3.36Å; F73-S103 WeakPolarHBondContact CD1-O 3.4Å; R74-S103 PolarHBondContact N-O 3.26Å; R74-S103 PolarHBondContact O-N 2.75Å; R74-S103 PolarHBondContact O-OG 2.89Å
104E97.6Very high96.4Very high23 Ų2349.6 Ų49.611%0.10728%0.281CS..EExtended strand (participates in β ladder)trans-87107.6169.3-170177.5-155.400107.6K60 S72 F73 V107 G113 M114 N154K60-E104 WeakPolarHBondContact CE-OE1 3.25Å; S72-E104 CarbonylContact O-C 3.54Å; S72-E104 WeakPolarHBondContact O-CA 3.37Å; F73-E104 HydrophobicContact CD1-CB 4.02Å; F73-E104 HydrophobicContact CD1-CG 4.39Å; F73-E104 HydrophobicContact CE1-CB 3.62Å; F73-E104 HydrophobicContact CE1-CG 3.88Å; F73-E104 HydrophobicContact CZ-CB 4.31Å; F73-E104 HydrophobicContact CZ-CG 4.08Å; E104-V107 HydrophobicContact CG-CG2 4.34Å; E104-G113 WeakPolarHBondContact OE2-CA 3.31Å; E104-M114 HydrophobicContact CB-CB 4.11Å; E104-M114 HydrophobicContact CB-CE 4.28Å; E104-M114 PolarHBondContact OE2-N 2.85Å; E104-N154 PolarHBondContact OE1-ND2 3.34Å; E104-N154 PolarHBondContact OE2-ND2 2.87Å; E104-N154 PolarHBondContact OE2-OD1 2.82Å
105T97.1Very high96.1Very high69 Ų6950.8 Ų50.842%0.42328%0.284SS..EExtended strand (participates in β ladder)trans-88.2-25.7-174.753.70000112.7S72 R74S72-T105 VanDerWaalsContact CB-OG1 3.29Å; S72-T105 WeakPolarHBondContact CB-OG1 3.47Å; S72-T105 PolarHBondContact O-N 3.04Å; S72-T105 PolarHBondContact O-OG1 2.81Å; R74-T105 HydrophobicContact CB-CG2 3.52Å
106V96.6Very high95.9Very high70 Ų7053.6 Ų53.642%0.42431%0.313SS..EExtended strand (participates in β ladder)trans-129.8120172.1-179.90000108.4G70 A71 S72G70-V106 WeakPolarHBondContact O-CG1 3.2Å; A71-V106 VanDerWaalsContact CA-O 3.3Å; A71-V106 WeakPolarHBondContact CA-O 3.35Å; S72-V106 PolarHBondContact N-O 2.85Å; S72-V106 VanDerWaalsContact N-O 3.08Å; S72-V106 PolarHBondContact O-N 2.92Å
107V96Very high95.8Very high52 Ų5250.2 Ų50.232%0.31531%0.309SS..PPolyproline II helixtrans-91.7127.6174.1-177.50000108.6E104 Y111E104-V107 HydrophobicContact CG-CG2 4.34Å; V107-Y111 VanDerWaalsContact CG1-O 3.31Å; V107-Y111 WeakPolarHBondContact CG1-O 3.47Å
108P95.1Very high95.9Very high8 Ų848 Ų485%0.05229%0.294CS..PPolyproline II helixtrans-53142.4174.8-30.237.9000113L68 A71 G110 Y111L68-P108 HydrophobicContact CD1-CB 4.02Å; L68-P108 HydrophobicContact CD1-CG 4.4Å; L68-P108 HydrophobicContact CD2-CB 3.87Å; L68-P108 HydrophobicContact CD2-CG 3.63Å; L68-P108 HydrophobicContact CG-CB 3.88Å; L68-P108 HydrophobicContact CG-CG 3.71Å; A71-P108 HydrophobicContact CB-CG 3.7Å; P108-G110 PolarHBondContact O-N 2.87Å; P108-Y111 HydrophobicContact CB-CD2 4Å; P108-Y111 WeakPolarHBondContact O-CB 3.36Å; P108-Y111 PolarHBondContact O-N 3.46Å; P108-Y111 VanDerWaalsContact O-N 3.13Å
109N92.4Very high95.9Very high157 Ų15754.5 Ų54.584%0.8431%0.313SS*.THydrogen-bonded Turntrans-58.8137.5-178-172.323000111.5Y111N109-Y111 VanDerWaalsContact C-N 3.31Å; N109-Y111 VanDerWaalsContact O-CD2 3.24Å; N109-Y111 WeakPolarHBondContact O-CD2 3.44Å
110G94Very high95.9Very high33 Ų3349.3 Ų49.334%0.3429%0.289SS..THydrogen-bonded Turntrans80.82.9-176.800000115P108 R157P108-G110 PolarHBondContact O-N 2.87Å; G110-R157 PolarHBondContact O-N 2.86Å
111Y95.5Very high95.9Very high38 Ų3850.3 Ų50.315%0.14930%0.297CS..EExtended strand (participates in β ladder)trans-116.7153.6179.9-67.5-95.3000113.2D62 L68 V107 P108 N109 N154 R155 K156 R157D62-Y111 HydrophobicContact CB-CE1 3.62Å; L68-Y111 HydrophobicContact CD1-CD2 3.84Å; L68-Y111 HydrophobicContact CD1-CE1 4.1Å; L68-Y111 HydrophobicContact CD1-CE2 3.32Å; L68-Y111 HydrophobicContact CD1-CG 4.44Å; L68-Y111 VanDerWaalsContact CD1-CZ 3.47Å; L68-Y111 HydrophobicContact CD2-CD1 3.86Å; L68-Y111 HydrophobicContact CD2-CD2 4.02Å; L68-Y111 HydrophobicContact CD2-CE1 4.07Å; L68-Y111 HydrophobicContact CD2-CE2 4.24Å; L68-Y111 HydrophobicContact CD2-CG 3.85Å; L68-Y111 HydrophobicContact CG-CE2 4.42Å; V107-Y111 VanDerWaalsContact CG1-O 3.31Å; V107-Y111 WeakPolarHBondContact CG1-O 3.47Å; P108-Y111 HydrophobicContact CB-CD2 4Å; P108-Y111 WeakPolarHBondContact O-CB 3.36Å; P108-Y111 PolarHBondContact O-N 3.46Å; P108-Y111 VanDerWaalsContact O-N 3.13Å; N109-Y111 VanDerWaalsContact C-N 3.31Å; N109-Y111 VanDerWaalsContact O-CD2 3.24Å; N109-Y111 WeakPolarHBondContact O-CD2 3.44Å; Y111-N154 HydrophobicContact CD1-CB 4.03Å; Y111-N154 HydrophobicContact CG-CB 4.34Å; Y111-R155 CarbonylContact C-O 3.56Å; Y111-R155 WeakPolarHBondContact CA-O 3.5Å; Y111-K156 HydrophobicContact CD1-CG 4.04Å; Y111-K156 HydrophobicContact CE1-CB 4.33Å; Y111-K156 HydrophobicContact CE1-CD 4.45Å; Y111-K156 HydrophobicContact CE1-CG 3.37Å; Y111-K156 WeakPolarHBondContact OH-CE 3.45Å; Y111-R157 PolarHBondContact O-NE 3.29Å; Y111-R157 PolarHBondContact O-NH2 2.68Å; Y111-R157 VanDerWaalsContact O-NH2 3.12Å
112Q94.9Very high95.9Very high130 Ų13048.6 Ų48.661%0.60729%0.285SS*.EExtended strand (participates in β ladder)trans-93.6123.4163.3-176.41773.900108.4N154 R155Q112-N154 WeakPolarHBondContact O-CA 3.42Å; Q112-N154 VanDerWaalsContact O-CB 3.23Å; Q112-N154 WeakPolarHBondContact O-CB 3.41Å; Q112-R155 PolarHBondContact N-O 3.06Å; Q112-R155 PolarHBondContact O-N 2.92Å
113G92.7Very high95.8Very high14 Ų1450.3 Ų50.314%0.14430%0.296CS..  trans-75.5-177-175.400000114.7E104E104-G113 WeakPolarHBondContact OE2-CA 3.31Å
114M93.4Very high95.6Very high18 Ų1859 Ų599%0.08933%0.325CS..  trans-56.3134.7168.6-178.5174.670.500110.9E104 G116 V118 N135 V136 V152E104-M114 HydrophobicContact CB-CB 4.11Å; E104-M114 HydrophobicContact CB-CE 4.28Å; E104-M114 PolarHBondContact OE2-N 2.85Å; M114-G116 PolarHBondContact O-N 2.9Å; M114-V118 HydrophobicContact SD-CG2 3.72Å; M114-N135 HydrophobicContact CB-CB 4.19Å; M114-N135 HydrophobicContact CG-CB 4.04Å; M114-V136 HydrophobicContact CG-CG2 4.19Å; M114-V136 HydrophobicContact SD-CG2 3.38Å; M114-V136 WeakPolarHBondContact SD-CG2 3.22Å; M114-V152 HydrophobicContact CB-CG1 4.27Å; M114-V152 HydrophobicContact SD-CG1 4.43Å
115S89.5Confident95.4Very high59 Ų5964 Ų6441%0.41335%0.349SS..  trans-77.4118.7173.553.20000111.1N133 P134 N135S115-N133 PolarHBondContact O-ND2 3.35Å; S115-P134 WeakPolarHBondContact OG-CG 3.38Å; S115-N135 PolarHBondContact N-OD1 2.7Å; S115-N135 PolarHBondContact OG-OD1 3.2Å; S115-N135 VanDerWaalsContact OG-OD1 3.11Å
116G93.6Very high95.3Very high61 Ų6160.9 Ų60.963%0.62933%0.329SS*.SBendtrans64.3-147.1174.400000114.1M114M114-G116 PolarHBondContact O-N 2.9Å
117T96.9Very high95.3Very high74 Ų7462.2 Ų62.245%0.45434%0.338SS..EExtended strand (participates in β ladder)trans-114.1150.8178.958.50000110.6L102L102-T117 CarbonylContact O-C 3.52Å; L102-T117 VanDerWaalsContact O-CA 3.27Å; L102-T117 WeakPolarHBondContact O-CA 2.88Å
118V98.2Very high95.5Very high0 Ų060.8 Ų60.80%033%0.329CS..EExtended strand (participates in β ladder)trans-109.5121.2172.9176.70000109.9S101 L102 M114 I120 I130 Q131 N133 V136S101-V118 WeakPolarHBondContact CA-O 3.43Å; L102-V118 HydrophobicContact CB-CB 4.44Å; L102-V118 PolarHBondContact N-O 3.32Å; L102-V118 PolarHBondContact O-N 3.03Å; M114-V118 HydrophobicContact SD-CG2 3.72Å; V118-I120 HydrophobicContact CG1-CG1 4.43Å; V118-I130 HydrophobicContact CG1-CG2 3.81Å; V118-Q131 HydrophobicContact CG1-CB 4.37Å; V118-N133 HydrophobicContact CG2-CB 3.53Å; V118-V136 HydrophobicContact CG2-CB 4.3Å; V118-V136 HydrophobicContact CG2-CG2 3.75Å
119R98.2Very high95.6Very high155 Ų15563.6 Ų63.659%0.58535%0.349SS*.EExtended strand (participates in β ladder)trans-78136.4172.2-65.5179.6-178.4167.40.6111.2Y100 Q131Y100-R119 CarbonylContact O-C 3.44Å; Y100-R119 VanDerWaalsContact O-CA 3.31Å; Y100-R119 WeakPolarHBondContact O-CA 3.21Å; R119-Q131 HydrophobicContact CB-CB 4.05Å; R119-Q131 WeakPolarHBondContact O-CB 3.22Å; R119-Q131 PolarHBondContact O-N 3.24Å
120I98.6Very high95.9Very high3 Ų358.1 Ų58.12%0.01532%0.319CS..EExtended strand (participates in β ladder)trans-128.3122.4175.3-55.2170.8000107.2L56 L75 Y100 L102 V118 V128 S129 I130 I148 L150L56-I120 HydrophobicContact CD2-CD1 3.99Å; L75-I120 HydrophobicContact CD1-CD1 4.45Å; Y100-I120 PolarHBondContact N-O 2.8Å; Y100-I120 PolarHBondContact O-N 2.82Å; L102-I120 HydrophobicContact CB-CD1 4.36Å; V118-I120 HydrophobicContact CG1-CG1 4.43Å; I120-V128 HydrophobicContact CG2-CG1 4.26Å; I120-S129 WeakPolarHBondContact CA-O 3.42Å; I120-I130 HydrophobicContact CG1-CG1 4.41Å; I120-I130 HydrophobicContact CG2-CG1 4.33Å; I120-I148 HydrophobicContact CG2-CD1 3.94Å; I120-L150 HydrophobicContact CD1-CD1 3.96Å
121S98.3Very high96.1Very high25 Ų2560.6 Ų60.618%0.17532%0.322CS..EExtended strand (participates in β ladder)trans-112.5131.3179.360.40000110.1E99 V128 S129E99-S121 WeakPolarHBondContact OE1-CB 3.38Å; E99-S121 WeakPolarHBondContact OE2-CB 3.22Å; S121-V128 WeakPolarHBondContact O-CA 3.32Å; S121-S129 PolarHBondContact N-O 2.94Å; S121-S129 PolarHBondContact O-N 2.83Å; S121-S129 VanDerWaalsContact OG-CB 3.22Å; S121-S129 WeakPolarHBondContact OG-CB 3.05Å; S121-S129 PolarHBondContact OG-O 2.87Å
122I98.3Very high96.2Very high4 Ų464.6 Ų64.62%0.02136%0.355CS..EExtended strand (participates in β ladder)trans-115.8113.7173.2-53.1176.7000107.5F54 L95 P97 G98 Y100 V128 I148F54-I122 HydrophobicContact CB-CD1 3.95Å; F54-I122 HydrophobicContact CD2-CD1 4.31Å; F54-I122 HydrophobicContact CD2-CG2 3.9Å; F54-I122 HydrophobicContact CE2-CG2 3.78Å; F54-I122 HydrophobicContact CG-CD1 4.02Å; F54-I122 HydrophobicContact CG-CG2 4.46Å; F54-I122 HydrophobicContact CZ-CG2 4.21Å; L95-I122 HydrophobicContact CB-CD1 3.96Å; P97-I122 CarbonylContact C-O 3.49Å; P97-I122 WeakPolarHBondContact CA-O 3.27Å; G98-I122 PolarHBondContact N-O 3.32Å; G98-I122 PolarHBondContact O-N 3.17Å; Y100-I122 HydrophobicContact CD2-CD1 4.44Å; Y100-I122 HydrophobicContact CE2-CD1 4.01Å; Y100-I122 HydrophobicContact CE2-CG1 4.45Å; I122-V128 HydrophobicContact CG1-CG2 4.41Å; I122-I148 HydrophobicContact CD1-CD1 3.91Å; I122-I148 HydrophobicContact CG1-CD1 4.18Å
123S97Very high96.3Very high35 Ų3559.3 Ų59.325%0.24533%0.331CS..  trans-73168.1176.663.60000112.4E125 G126 V127S123-E125 PolarHBondContact O-N 2.93Å; S123-G126 PolarHBondContact O-N 2.78Å; S123-G126 VanDerWaalsContact O-N 3.08Å; S123-G126 PolarHBondContact OG-N 3.24Å; S123-V127 PolarHBondContact N-O 2.67Å; S123-V127 WeakPolarHBondContact OG-CA 3.5Å; S123-V127 VanDerWaalsContact OG-CB 3.27Å; S123-V127 WeakPolarHBondContact OG-CB 3.42Å; S123-V127 PolarHBondContact OG-N 2.82Å; S123-V127 PolarHBondContact OG-O 3.15Å; S123-V127 VanDerWaalsContact OG-O 3.06Å
124R94.3Very high96.5Very high211 Ų21163.6 Ų63.680%0.79636%0.357SS*.THydrogen-bonded Turntrans-68.4-21.2176.3-67.4-175.5177.4-152.9-0.3112.5P97 G126P97-R124 HydrophobicContact CB-CG 4.2Å; R124-G126 VanDerWaalsContact C-N 3.33Å
125E93Very high96.7Very high129 Ų12963.7 Ų63.760%0.60336%0.357SS*.THydrogen-bonded Turntrans-88.8-0.5175.4-59.670.1-15300112.1S123 V127S123-E125 PolarHBondContact O-N 2.93Å; E125-V127 VanDerWaalsContact C-N 3.35Å
126G95.5Very high97.1Very high2 Ų261.7 Ų61.72%0.02134%0.343CS..  trans79.711.2177.500000115.2F54 S123 R124 V128F54-G126 WeakPolarHBondContact CZ-O 3.2Å; S123-G126 PolarHBondContact O-N 2.78Å; S123-G126 VanDerWaalsContact O-N 3.08Å; S123-G126 PolarHBondContact OG-N 3.24Å; R124-G126 VanDerWaalsContact C-N 3.33Å; G126-V128 PolarHBondContact O-N 2.73Å
127V97Very high97.3Very high99 Ų9962 Ų6260%0.634%0.335SS*.  trans-69.7125.5166.8-175.20000109.1S123 E125S123-V127 PolarHBondContact N-O 2.67Å; S123-V127 WeakPolarHBondContact OG-CA 3.5Å; S123-V127 VanDerWaalsContact OG-CB 3.27Å; S123-V127 WeakPolarHBondContact OG-CB 3.42Å; S123-V127 PolarHBondContact OG-N 2.82Å; S123-V127 PolarHBondContact OG-O 3.15Å; S123-V127 VanDerWaalsContact OG-O 3.06Å; E125-V127 VanDerWaalsContact C-N 3.35Å
128V98.4Very high97.3Very high21 Ų2160.8 Ų60.813%0.12734%0.337CS..EExtended strand (participates in β ladder)trans-102.2132.5176.5178.40000109.4F54 I120 S121 I122 G126 I130 I148F54-V128 HydrophobicContact CD1-CG2 4.01Å; F54-V128 HydrophobicContact CE1-CG2 3.44Å; F54-V128 VanDerWaalsContact CE1-CG2 3.44Å; F54-V128 HydrophobicContact CZ-CG2 4.09Å; I120-V128 HydrophobicContact CG2-CG1 4.26Å; S121-V128 WeakPolarHBondContact O-CA 3.32Å; I122-V128 HydrophobicContact CG1-CG2 4.41Å; G126-V128 PolarHBondContact O-N 2.73Å; V128-I130 HydrophobicContact CG1-CD1 4.38Å; V128-I130 HydrophobicContact CG1-CG1 4.19Å; V128-I148 HydrophobicContact CG1-CD1 3.82Å; V128-I148 HydrophobicContact CG1-CG1 4.1Å; V128-I148 HydrophobicContact CG1-CG2 4.43Å; V128-I148 HydrophobicContact CG2-CD1 4.13Å; V128-I148 HydrophobicContact CG2-CG1 4.15Å
129S98.3Very high97.3Very high67 Ų6765 Ų6547%0.46937%0.367SS..EExtended strand (participates in β ladder)trans-125135.5170.2152.20000109.7I120 S121I120-S129 WeakPolarHBondContact CA-O 3.42Å; S121-S129 PolarHBondContact N-O 2.94Å; S121-S129 PolarHBondContact O-N 2.83Å; S121-S129 VanDerWaalsContact OG-CB 3.22Å; S121-S129 WeakPolarHBondContact OG-CB 3.05Å; S121-S129 PolarHBondContact OG-O 2.87Å
130I98.4Very high97.2Very high42 Ų4258.9 Ų58.922%0.21535%0.352CS..EExtended strand (participates in β ladder)trans-120.8125-177.7-62.7149.4000107.1V118 I120 V128 S132 I148 L150V118-I130 HydrophobicContact CG1-CG2 3.81Å; I120-I130 HydrophobicContact CG1-CG1 4.41Å; I120-I130 HydrophobicContact CG2-CG1 4.33Å; V128-I130 HydrophobicContact CG1-CD1 4.38Å; V128-I130 HydrophobicContact CG1-CG1 4.19Å; I130-S132 PolarHBondContact O-N 3.04Å; I130-I148 HydrophobicContact CD1-CG2 4.15Å; I130-L150 HydrophobicContact CD1-CD2 3.68Å; I130-L150 HydrophobicContact CG1-CD2 4.38Å; I130-L150 HydrophobicContact CG2-CD2 4.4Å
131Q97.9Very high97Very high86 Ų8659.8 Ų59.840%0.40236%0.362SS..  trans-59.5130.7175.5-177.5-178.324.400110.2V118 R119 N133V118-Q131 HydrophobicContact CG1-CB 4.37Å; R119-Q131 HydrophobicContact CB-CB 4.05Å; R119-Q131 WeakPolarHBondContact O-CB 3.22Å; R119-Q131 PolarHBondContact O-N 3.24Å; Q131-N133 PolarHBondContact O-N 2.98Å
132S97.1Very high96.9Very high121 Ų12161.8 Ų61.885%0.84637%0.373SS*.  trans-57131.9175.3-172.90000111I130I130-S132 PolarHBondContact O-N 3.04Å
133N97.5Very high96.5Very high19 Ų1963.7 Ų63.710%0.10239%0.387CS..BIsolated β-bridgetrans-146.7137177.5-174.6-71.9000109.6S115 V118 Q131 N135 V136S115-N133 PolarHBondContact O-ND2 3.35Å; V118-N133 HydrophobicContact CG2-CB 3.53Å; Q131-N133 PolarHBondContact O-N 2.98Å; N133-N135 PolarHBondContact O-N 3.07Å; N133-N135 VanDerWaalsContact O-N 3.11Å; N133-N135 WeakPolarHBondContact OD1-CB 3.37Å; N133-N135 PolarHBondContact OD1-N 3.08Å; N133-V136 HydrophobicContact CB-CB 4.13Å; N133-V136 HydrophobicContact CB-CG2 4.22Å; N133-V136 PolarHBondContact O-N 3.32Å; N133-V136 VanDerWaalsContact O-O 3.09Å
134P96.4Very high96Very high105 Ų10569.6 Ų69.668%0.68242%0.416SS*.THydrogen-bonded Turntrans-64.9-16.7-176.327-36.8000114.3S115S115-P134 WeakPolarHBondContact OG-CG 3.38Å
135N97.6Very high95.8Very high19 Ų1963.3 Ų63.310%0.10240%0.402CS..THydrogen-bonded Turntrans-103.6-6.6-179.9-59.2108.2000113.2M114 S115 N133 V152 T153M114-N135 HydrophobicContact CB-CB 4.19Å; M114-N135 HydrophobicContact CG-CB 4.04Å; S115-N135 PolarHBondContact N-OD1 2.7Å; S115-N135 PolarHBondContact OG-OD1 3.2Å; S115-N135 VanDerWaalsContact OG-OD1 3.11Å; N133-N135 PolarHBondContact O-N 3.07Å; N133-N135 VanDerWaalsContact O-N 3.11Å; N133-N135 WeakPolarHBondContact OD1-CB 3.37Å; N133-N135 PolarHBondContact OD1-N 3.08Å; N135-V152 CarbonylContact O-C 3.36Å; N135-V152 WeakPolarHBondContact O-CA 3.47Å; N135-T153 PolarHBondContact ND2-O 3.08Å; N135-T153 PolarHBondContact O-N 2.77Å
136V98.2Very high96.1Very high18 Ų1857.3 Ų57.311%0.10937%0.374CS..EExtended strand (participates in β ladder)trans-126126.1-172.4-173.70000110.5M114 V118 N133 L150 T151 V152M114-V136 HydrophobicContact CG-CG2 4.19Å; M114-V136 HydrophobicContact SD-CG2 3.38Å; M114-V136 WeakPolarHBondContact SD-CG2 3.22Å; V118-V136 HydrophobicContact CG2-CB 4.3Å; V118-V136 HydrophobicContact CG2-CG2 3.75Å; N133-V136 HydrophobicContact CB-CB 4.13Å; N133-V136 HydrophobicContact CB-CG2 4.22Å; N133-V136 PolarHBondContact O-N 3.32Å; N133-V136 VanDerWaalsContact O-O 3.09Å; V136-L150 HydrophobicContact CG1-CB 4.26Å; V136-L150 HydrophobicContact CG1-CD1 4.05Å; V136-L150 HydrophobicContact CG1-CD2 4.13Å; V136-L150 HydrophobicContact CG1-CG 4.38Å; V136-T151 WeakPolarHBondContact CA-O 3.18Å; V136-V152 HydrophobicContact CG1-CG2 4.37Å; V136-V152 HydrophobicContact CG2-CG1 4.33Å; V136-V152 HydrophobicContact CG2-CG2 4.02Å
137S97.8Very high96.2Very high67 Ų6758.9 Ų58.947%0.46938%0.382SS..EExtended strand (participates in β ladder)trans-128.5145.7173.160.90000109.8L150 T151S137-L150 CarbonylContact O-C 3.54Å; S137-L150 WeakPolarHBondContact O-CA 3.19Å; S137-T151 PolarHBondContact N-O 3.39Å; S137-T151 PolarHBondContact O-N 3.43Å
138G97.3Very high96.3Very high49 Ų4954.2 Ų54.251%0.50535%0.353SS..EExtended strand (participates in β ladder)trans154.1-175.7177.900000112.4Q149G138-Q149 WeakPolarHBondContact CA-O 3.47Å
139S97.7Very high96.3Very high88 Ų8858.8 Ų58.862%0.61537%0.374SS*.EExtended strand (participates in β ladder)trans-154.8167.7-179.757.60000109.9Q149S139-Q149 PolarHBondContact N-O 3.13Å; S139-Q149 VanDerWaalsContact N-O 3.12Å; S139-Q149 PolarHBondContact O-N 2.88Å
140G96.5Very high96.3Very high27 Ų2755.8 Ų55.828%0.27835%0.352SS..EExtended strand (participates in β ladder)trans-154.8170171.500000111.2L147G140-L147 CarbonylContact C-O 3.55Å; G140-L147 WeakPolarHBondContact CA-O 3.47Å
141G95.5Very high96.3Very high21 Ų2156 Ų5622%0.21636%0.355CS..EExtended strand (participates in β ladder)trans173.2-177.217900000112.3F54 L147F54-G141 VanDerWaalsContact CE1-C 3.45Å; F54-G141 VanDerWaalsContact CE1-O 3.22Å; F54-G141 WeakPolarHBondContact CE1-O 3.46Å; G141-L147 PolarHBondContact N-O 2.96Å; G141-L147 PolarHBondContact O-N 2.68Å
142V94.8Very high96.3Very high68 Ų6851.9 Ų51.941%0.41234%0.336SS..SBendtrans-66.5131.6175.1-680000111.1L51 F54 N146L51-V142 HydrophobicContact CD1-CG1 3.84Å; F54-V142 HydrophobicContact CZ-CG1 4.06Å; V142-N146 VanDerWaalsContact CA-OD1 3.22Å; V142-N146 WeakPolarHBondContact CA-OD1 3.27Å
143S90.2Very high96.4Very high44 Ų4447.9 Ų47.931%0.30831%0.307SS..  trans-161.9-171.3-18048.50000109.7G14 P145 N146 L147G14-S143 WeakPolarHBondContact CA-O 3.23Å; G14-S143 PolarHBondContact N-O 3.01Å; G14-S143 VanDerWaalsContact N-O 3.13Å; S143-P145 CarbonylContact C-O 3.54Å; S143-P145 WeakPolarHBondContact CB-O 3.31Å; S143-P145 CarbonylContact O-C 3.57Å; S143-P145 VanDerWaalsContact O-C 3.24Å; S143-P145 PolarHBondContact OG-O 2.79Å; S143-N146 PolarHBondContact N-OD1 3.13Å; S143-N146 PolarHBondContact O-N 2.83Å; S143-N146 PolarHBondContact O-OD1 3.39Å; S143-N146 VanDerWaalsContact O-OD1 3.1Å; S143-L147 PolarHBondContact OG-N 3.5Å
144N86.4Confident96.3Very high159 Ų15947 Ų4785%0.8530%0.302SS*.SBendtrans-122.889.7175-166.527.5000110
145P91.4Very high96.2Very high79 Ų7949.3 Ų49.351%0.51330%0.297SS..SBendcis-82.8165.65.635.2-37.2000113.6S143 L147S143-P145 CarbonylContact C-O 3.54Å; S143-P145 WeakPolarHBondContact CB-O 3.31Å; S143-P145 CarbonylContact O-C 3.57Å; S143-P145 VanDerWaalsContact O-C 3.24Å; S143-P145 PolarHBondContact OG-O 2.79Å; P145-L147 PolarHBondContact O-N 3.1Å
146N97.6Very high96Very high2 Ų252.8 Ų52.81%0.01131%0.311CS..  trans-60.5125.2170.1-75-15.8000111.3G14 A52 F54 K55 V142 S143G14-N146 WeakPolarHBondContact CA-OD1 3.41Å; G14-N146 PolarHBondContact O-ND2 2.85Å; A52-N146 PolarHBondContact O-ND2 3.27Å; F54-N146 HydrophobicContact CB-CB 4.35Å; F54-N146 HydrophobicContact CD1-CB 3.77Å; F54-N146 HydrophobicContact CD2-CB 3.74Å; F54-N146 HydrophobicContact CE1-CB 3.91Å; F54-N146 HydrophobicContact CE2-CB 3.84Å; F54-N146 HydrophobicContact CG-CB 3.68Å; F54-N146 HydrophobicContact CZ-CB 3.94Å; K55-N146 PolarHBondContact N-O 3.02Å; V142-N146 VanDerWaalsContact CA-OD1 3.22Å; V142-N146 WeakPolarHBondContact CA-OD1 3.27Å; S143-N146 PolarHBondContact N-OD1 3.13Å; S143-N146 PolarHBondContact O-N 2.83Å; S143-N146 PolarHBondContact O-OD1 3.39Å; S143-N146 VanDerWaalsContact O-OD1 3.1Å
147L98.1Very high95.5Very high36 Ų3659.3 Ų59.319%0.18833%0.334CS..EExtended strand (participates in β ladder)trans-141.2138.4-166.3-173.165.2000112.9K55 K57 G140 G141 S143 P145 Q149K55-L147 HydrophobicContact CB-CD1 4.1Å; K55-L147 CarbonylContact O-C 3.52Å; K57-L147 HydrophobicContact CD-CD1 4.02Å; K57-L147 HydrophobicContact CG-CD1 4Å; G140-L147 CarbonylContact C-O 3.55Å; G140-L147 WeakPolarHBondContact CA-O 3.47Å; G141-L147 PolarHBondContact N-O 2.96Å; G141-L147 PolarHBondContact O-N 2.68Å; S143-L147 PolarHBondContact OG-N 3.5Å; P145-L147 PolarHBondContact O-N 3.1Å; L147-Q149 HydrophobicContact CD1-CG 4.29Å; L147-Q149 HydrophobicContact CD2-CG 3.54Å; L147-Q149 HydrophobicContact CG-CG 3.68Å
148I98.5Very high94.4Very high0 Ų059.2 Ų59.20%034%0.343CS..EExtended strand (participates in β ladder)trans-118124.9166.5-48178.3000107F54 K55 L56 K57 I120 I122 V128 I130 L150F54-I148 HydrophobicContact CD1-CD1 4.24Å; F54-I148 HydrophobicContact CD1-CG1 3.87Å; K55-I148 PolarHBondContact O-N 3.27Å; L56-I148 WeakPolarHBondContact CA-O 3.5Å; L56-I148 HydrophobicContact CB-CB 4.43Å; L56-I148 HydrophobicContact CD1-CB 3.88Å; L56-I148 HydrophobicContact CD1-CG2 3.7Å; K57-I148 PolarHBondContact N-O 2.54Å; I120-I148 HydrophobicContact CG2-CD1 3.94Å; I122-I148 HydrophobicContact CD1-CD1 3.91Å; I122-I148 HydrophobicContact CG1-CD1 4.18Å; V128-I148 HydrophobicContact CG1-CD1 3.82Å; V128-I148 HydrophobicContact CG1-CG1 4.1Å; V128-I148 HydrophobicContact CG1-CG2 4.43Å; V128-I148 HydrophobicContact CG2-CD1 4.13Å; V128-I148 HydrophobicContact CG2-CG1 4.15Å; I130-I148 HydrophobicContact CD1-CG2 4.15Å; I148-L150 HydrophobicContact CG2-CD2 4.29Å; I148-L150 HydrophobicContact CG2-CG 4.37Å
149Q98.5Very high92.6Very high118 Ų11862 Ų6255%0.55136%0.362SS*.EExtended strand (participates in β ladder)trans-119.1120.7178-60.1-171.5-87.600109.9K57 G138 S139 L147K57-Q149 WeakPolarHBondContact O-CA 3.22Å; G138-Q149 WeakPolarHBondContact CA-O 3.47Å; S139-Q149 PolarHBondContact N-O 3.13Å; S139-Q149 VanDerWaalsContact N-O 3.12Å; S139-Q149 PolarHBondContact O-N 2.88Å; L147-Q149 HydrophobicContact CD1-CG 4.29Å; L147-Q149 HydrophobicContact CD2-CG 3.54Å; L147-Q149 HydrophobicContact CG-CG 3.68Å
150L98.6Very high90.7Very high4 Ų460.1 Ų60.12%0.02136%0.356CS..EExtended strand (participates in β ladder)trans-118.2145.1176.8-57.2-177.4000110.8L56 K57 I58 K59 L102 I120 I130 V136 S137 I148L56-L150 HydrophobicContact CD1-CB 4.47Å; L56-L150 HydrophobicContact CD1-CD1 3.66Å; L56-L150 HydrophobicContact CD1-CG 3.68Å; K57-L150 PolarHBondContact O-N 3.39Å; I58-L150 CarbonylContact C-O 3.57Å; I58-L150 WeakPolarHBondContact CA-O 3.47Å; I58-L150 HydrophobicContact CG1-CB 4.39Å; K59-L150 PolarHBondContact N-O 3.04Å; L102-L150 HydrophobicContact CD2-CD1 3.81Å; I120-L150 HydrophobicContact CD1-CD1 3.96Å; I130-L150 HydrophobicContact CD1-CD2 3.68Å; I130-L150 HydrophobicContact CG1-CD2 4.38Å; I130-L150 HydrophobicContact CG2-CD2 4.4Å; V136-L150 HydrophobicContact CG1-CB 4.26Å; V136-L150 HydrophobicContact CG1-CD1 4.05Å; V136-L150 HydrophobicContact CG1-CD2 4.13Å; V136-L150 HydrophobicContact CG1-CG 4.38Å; S137-L150 CarbonylContact O-C 3.54Å; S137-L150 WeakPolarHBondContact O-CA 3.19Å; I148-L150 HydrophobicContact CG2-CD2 4.29Å; I148-L150 HydrophobicContact CG2-CG 4.37Å
151T98.5Very high88.4Confident45 Ų4565.1 Ų65.128%0.27638%0.384SS..EExtended strand (participates in β ladder)trans-110.7126.5161.1-62.20000107.9K59 V61 V136 S137K59-T151 CarbonylContact O-C 3.55Å; K59-T151 VanDerWaalsContact O-CA 3.3Å; K59-T151 WeakPolarHBondContact O-CA 3.37Å; V61-T151 HydrophobicContact CG1-CG2 4.38Å; V61-T151 HydrophobicContact CG2-CG2 3.58Å; V136-T151 WeakPolarHBondContact CA-O 3.18Å; S137-T151 PolarHBondContact N-O 3.39Å; S137-T151 PolarHBondContact O-N 3.43Å
152V98.4Very high86.4Confident0 Ų071.5 Ų71.50%041%0.412CS..EExtended strand (participates in β ladder)trans-112.3118.1177.3-177.40000109.4I58 K59 K60 V61 F73 M114 N135 V136I58-V152 HydrophobicContact CG2-CB 4.26Å; I58-V152 HydrophobicContact CG2-CG2 3.64Å; K59-V152 PolarHBondContact O-N 2.89Å; K60-V152 HydrophobicContact CD-CB 4.24Å; K60-V152 HydrophobicContact CD-CG1 4.3Å; K60-V152 PolarHBondContact NZ-O 3.16Å; V61-V152 PolarHBondContact N-O 3.44Å; F73-V152 HydrophobicContact CE1-CB 4.29Å; F73-V152 HydrophobicContact CE1-CG1 3.94Å; F73-V152 HydrophobicContact CE1-CG2 4.08Å; F73-V152 HydrophobicContact CZ-CB 3.78Å; F73-V152 HydrophobicContact CZ-CG1 3.65Å; F73-V152 HydrophobicContact CZ-CG2 3.93Å; M114-V152 HydrophobicContact CB-CG1 4.27Å; M114-V152 HydrophobicContact SD-CG1 4.43Å; N135-V152 CarbonylContact O-C 3.36Å; N135-V152 WeakPolarHBondContact O-CA 3.47Å; V136-V152 HydrophobicContact CG1-CG2 4.37Å; V136-V152 HydrophobicContact CG2-CG1 4.33Å; V136-V152 HydrophobicContact CG2-CG2 4.02Å
153T98.1Very high84.2Confident38 Ų3873.1 Ų73.123%0.23342%0.424CS..EExtended strand (participates in β ladder)trans-106.2120.6-172.3-58.40000111.1V61 N135V61-T153 HydrophobicContact CG2-CG2 4.35Å; V61-T153 WeakPolarHBondContact CG2-OG1 3.34Å; V61-T153 WeakPolarHBondContact O-CA 3.49Å; N135-T153 PolarHBondContact ND2-O 3.08Å; N135-T153 PolarHBondContact O-N 2.77Å
154N96.6Very high82.4Confident0 Ų076.1 Ų76.10%045%0.445CS..EExtended strand (participates in β ladder)trans-100.1151.7170-7310.5000109.7K60 V61 D62 Q63 L68 E104 Y111 Q112K60-N154 WeakPolarHBondContact CE-ND2 3.45Å; K60-N154 WeakPolarHBondContact CE-OD1 3.45Å; K60-N154 PolarHBondContact NZ-ND2 2.82Å; K60-N154 PolarHBondContact NZ-OD1 3.15Å; V61-N154 PolarHBondContact O-N 2.8Å; D62-N154 CarbonylContact C-O 3.55Å; D62-N154 VanDerWaalsContact CA-O 3.3Å; D62-N154 WeakPolarHBondContact CA-O 3.47Å; Q63-N154 PolarHBondContact N-O 2.73Å; L68-N154 HydrophobicContact CD2-CB 3.99Å; E104-N154 PolarHBondContact OE1-ND2 3.34Å; E104-N154 PolarHBondContact OE2-ND2 2.87Å; E104-N154 PolarHBondContact OE2-OD1 2.82Å; Y111-N154 HydrophobicContact CD1-CB 4.03Å; Y111-N154 HydrophobicContact CG-CB 4.34Å; Q112-N154 WeakPolarHBondContact O-CA 3.42Å; Q112-N154 VanDerWaalsContact O-CB 3.23Å; Q112-N154 WeakPolarHBondContact O-CB 3.41Å
155R94.4Very high80.6Confident153 Ų15374.6 Ų74.658%0.57744%0.442SS*.EExtended strand (participates in β ladder)trans-101.7137.7174.7-64.1-178.1177.7174.2-0.5109.3Q63 Y111 Q112 R157Q63-R155 HydrophobicContact CB-CG 4.27Å; Y111-R155 CarbonylContact C-O 3.56Å; Y111-R155 WeakPolarHBondContact CA-O 3.5Å; Q112-R155 PolarHBondContact N-O 3.06Å; Q112-R155 PolarHBondContact O-N 2.92Å; R155-R157 PolarHBondContact O-N 3.36Å
156K93Very high78.1Confident93 Ų9372 Ų7240%0.40443%0.429SS..EExtended strand (participates in β ladder)trans-54.2131.5167.7-70.5173.8-172.6146.50107.9D62 D64 Y111 G158D62-K156 WeakPolarHBondContact OD2-CE 3.26Å; D62-K156 IonicContact OD2-NZ 3.22Å; D62-K156 PolarHBondContact OD2-NZ 2.68Å; D64-K156 IonicContact OD2-NZ 2.88Å; D64-K156 PolarHBondContact OD2-NZ 3.4Å; Y111-K156 HydrophobicContact CD1-CG 4.04Å; Y111-K156 HydrophobicContact CE1-CB 4.33Å; Y111-K156 HydrophobicContact CE1-CD 4.45Å; Y111-K156 HydrophobicContact CE1-CG 3.37Å; Y111-K156 WeakPolarHBondContact OH-CE 3.45Å; K156-G158 PolarHBondContact O-N 2.61Å; K156-G158 VanDerWaalsContact O-N 3.14Å
157R88.2Confident75.5Confident154 Ų15475 Ų7558%0.58146%0.461SS*.PPolyproline II helixtrans-60.9121.6168.9-66-176.8-159.7175.67.2105.4G110 Y111 R155G110-R157 PolarHBondContact O-N 2.86Å; Y111-R157 PolarHBondContact O-NE 3.29Å; Y111-R157 PolarHBondContact O-NH2 2.68Å; Y111-R157 VanDerWaalsContact O-NH2 3.12Å; R155-R157 PolarHBondContact O-N 3.36Å
158G73.4Confident73.4Confident65 Ų6580 Ų8067%0.6750%0.498SS*.PPolyproline II helixtrans-53.4150.5168.400000108.6K156 G160K156-G158 PolarHBondContact O-N 2.61Å; K156-G158 VanDerWaalsContact O-N 3.14Å; G158-G160 PolarHBondContact O-N 3.19Å
159A60Low71.1Confident109 Ų10982.2 Ų82.290%0.90152%0.521SS*.  trans-60.289.8162.400000106.4
160G57.5Low68.7Low47 Ų4779 Ų7949%0.48551%0.51SS..PPolyproline II helixtrans-54.6153.8166.900000107.3G158 L162G158-G160 PolarHBondContact O-N 3.19Å; G160-L162 PolarHBondContact O-N 3.48Å
161P49.7Very low66.1Low132 Ų13283 Ų8386%0.85754%0.544SS*.PPolyproline II helixtrans-51.6118170.924-31.5000106.4
162L51.5Low63.4Low156 Ų15688 Ų8882%0.81757%0.566SS**PPolyproline II helixtrans-48.7134168.3-72.4168.9000105.5G160 S164G160-L162 PolarHBondContact O-N 3.48Å; L162-S164 PolarHBondContact O-N 2.82Å
163P50.3Low61.1Low101 Ų10195 Ų9566%0.65660%0.596SS**PPolyproline II helixtrans-52.5122.3172.922.5-31.2000106.3T165P163-T165 HydrophobicContact CB-CG2 4.31Å; P163-T165 PolarHBondContact O-N 2.91Å
164S51.1Low58.7Low108 Ų108101.1 Ų101.176%0.75562%0.62SS**  trans-69.478.5174.1-172.60000107.2L162 G166L162-S164 PolarHBondContact O-N 2.82Å; S164-G166 PolarHBondContact O-N 3.47Å
165T48.4Very low56.1Low127 Ų127109.9 Ų109.978%0.77966%0.658SS**  trans-78.366.216657.50000106.6P163P163-T165 HydrophobicContact CB-CG2 4.31Å; P163-T165 PolarHBondContact O-N 2.91Å
166G39.9Very low53.8Low24 Ų24105.9 Ų105.925%0.24765%0.651CS.*  trans-179.551.8-171.100000111.2S164 S168 T170S164-G166 PolarHBondContact O-N 3.47Å; G166-S168 PolarHBondContact O-N 3.26Å; G166-T170 WeakPolarHBondContact CA-OG1 3.38Å
167G43.1Very low51.5Low66 Ų66105.1 Ų105.168%0.6866%0.661SS**  trans-60.7123.5167.200000109.6G169G167-G169 PolarHBondContact O-N 2.86Å
168S53.7Low49.5Very low139 Ų139105.8 Ų105.897%0.97268%0.676SS**SBendtrans40.78.3159.8-166.60000120.6G166G166-S168 PolarHBondContact O-N 3.26Å
169G50.3Low48.2Very low47 Ų47104 Ų10449%0.48566%0.658SS.*SBendtrans-145.4-7.6-169.600000115.8G167G167-G169 PolarHBondContact O-N 2.86Å
170T48.3Very low47.6Very low51 Ų51102.6 Ų102.631%0.31364%0.637SS.*SBendtrans-108.40.2-179.452.60000114.9G166 M172 F173 F174G166-T170 WeakPolarHBondContact CA-OG1 3.38Å; T170-M172 PolarHBondContact O-N 2.92Å; T170-M172 VanDerWaalsContact O-N 3.16Å; T170-F173 PolarHBondContact O-N 2.9Å; T170-F174 PolarHBondContact O-N 3.48Å
171A44.3Very low47.1Very low88 Ų88108 Ų10873%0.72765%0.653SS**THydrogen-bonded Turntrans-61-20.1168.300000112.6
172M42.2Very low47.1Very low150 Ų150106.3 Ų106.374%0.73965%0.645SS**THydrogen-bonded Turntrans-76.2-20.1172.5-80-101.9-11700113.9T170 V176T170-M172 PolarHBondContact O-N 2.92Å; T170-M172 VanDerWaalsContact O-N 3.16Å; M172-V176 WeakPolarHBondContact O-CG2 3.46Å
173F48.7Very low46.8Very low146 Ų146103.3 Ų103.364%0.6463%0.633SS**THydrogen-bonded Turntrans-104.5-28.9-171.5-67-70.8000114.4T170 V176 A177T170-F173 PolarHBondContact O-N 2.9Å; F173-V176 PolarHBondContact O-N 2.88Å; F173-A177 PolarHBondContact O-N 2.78Å
174F48.7Very low46.7Very low168 Ų168101.3 Ų101.374%0.73763%0.625SS**THydrogen-bonded Turntrans-83.2-13.2178.5-76.9-76.5000115T170T170-F174 PolarHBondContact O-N 3.48Å
175K41.5Very low46.6Very low184 Ų18498.8 Ų98.880%0.862%0.616SS**THydrogen-bonded Turntrans-87.8-13.2165.9-71-170.7177.5-175.30113.5
176V45.9Very low46.9Very low69 Ų6995.2 Ų95.242%0.41860%0.604SS.*THydrogen-bonded Turntrans-88-26.5-178.4169.10000111.2M172 F173 L178 G179 V180M172-V176 WeakPolarHBondContact O-CG2 3.46Å; F173-V176 PolarHBondContact O-N 2.88Å; V176-L178 VanDerWaalsContact C-N 3.3Å; V176-L178 PolarHBondContact O-N 2.8Å; V176-G179 PolarHBondContact O-N 2.77Å; V176-G179 VanDerWaalsContact O-N 3.11Å; V176-V180 HydrophobicContact CB-CG2 4.42Å; V176-V180 HydrophobicContact CG1-CG2 3.28Å; V176-V180 VanDerWaalsContact O-CG2 3.23Å; V176-V180 WeakPolarHBondContact O-CG2 3.17Å; V176-V180 PolarHBondContact O-N 2.81Å; V176-V180 VanDerWaalsContact O-N 3.15Å
177A44.5Very low47.6Very low76 Ų76100 Ų10063%0.62862%0.624SS**THydrogen-bonded Turntrans-66.8-22.7179.100000115.2F173F173-A177 PolarHBondContact O-N 2.78Å
178L46.4Very low48Very low169 Ų169103 Ų10389%0.88562%0.624SS**THydrogen-bonded Turntrans-99.1-5.2173-85.2156.9000113.4V176V176-L178 VanDerWaalsContact C-N 3.3Å; V176-L178 PolarHBondContact O-N 2.8Å
179G46Very low48.2Very low28 Ų2898.5 Ų98.529%0.28960%0.599SS.*THydrogen-bonded Turntrans-113-8.9-175.700000116.2V176 T183V176-G179 PolarHBondContact O-N 2.77Å; V176-G179 VanDerWaalsContact O-N 3.11Å; G179-T183 PolarHBondContact O-OG1 3.11Å; G179-T183 VanDerWaalsContact O-OG1 3.08Å
180V47.8Very low48.6Very low78 Ų7898.9 Ų98.947%0.47359%0.594SS.*Hα-helixtrans-89.4-13-175170.30000114.1V176V176-V180 HydrophobicContact CB-CG2 4.42Å; V176-V180 HydrophobicContact CG1-CG2 3.28Å; V176-V180 VanDerWaalsContact O-CG2 3.23Å; V176-V180 WeakPolarHBondContact O-CG2 3.17Å; V176-V180 PolarHBondContact O-N 2.81Å; V176-V180 VanDerWaalsContact O-N 3.15Å
181I47.7Very low49Very low161 Ų161102.2 Ų102.283%0.82661%0.609SS**Hα-helixtrans-77.5-25.2175.7-62.4176.9000111.9
182S48.1Very low49.9Very low96 Ų96106.3 Ų106.367%0.67161%0.607SS**Hα-helixtrans-98.9-17.3-174.940.90000115.1
183T46.9Very low50.9Low93 Ų93106.6 Ų106.657%0.57160%0.6SS**Hα-helixtrans-97.3-20.5-176.844.40000114.3G179G179-T183 PolarHBondContact O-OG1 3.11Å; G179-T183 VanDerWaalsContact O-OG1 3.08Å
184A46.8Very low51.4Low59 Ų59104.4 Ų104.449%0.48859%0.594SS.*Hα-helixtrans-76.1-22.817800000114
185G50.5Low52Low56 Ų56102.4 Ų102.458%0.57759%0.587SS**Hα-helixtrans-76.5-29.9176.700000114.2
186G54.3Low53.3Low51 Ų5197 Ų9753%0.52657%0.569SS.*Hα-helixtrans-73.3-36.1-174.600000114.2S190G186-S190 PolarHBondContact O-OG 2.82Å; G186-S190 VanDerWaalsContact O-OG 3.13Å
187L53.9Low54.1Low126 Ų126100.6 Ų100.666%0.6658%0.58SS**Hα-helixtrans-77-30.8-175.7-71.2168.6000113.2S190 L191L187-S190 PolarHBondContact O-OG 3.18Å; L187-L191 PolarHBondContact O-N 3.48Å
188L52.1Low54.7Low129 Ų129107.7 Ų107.768%0.67559%0.59SS**Hα-helixtrans-70.4-36.5177.3-73.3168.1000112.3Y192L188-Y192 PolarHBondContact O-N 2.95Å
189G57.7Low55.1Low43 Ų43109.7 Ų109.744%0.44359%0.586SS.*Hα-helixtrans-67.6-41177.700000113.7L191 Y192 W193G189-L191 PolarHBondContact O-N 3.07Å; G189-Y192 PolarHBondContact O-N 2.7Å; G189-W193 PolarHBondContact O-N 2.98Å; G189-W193 VanDerWaalsContact O-N 3.1Å
190S58.4Low55.5Low55 Ų55111.5 Ų111.539%0.38561%0.605SS.*Hα-helixtrans-67.4-34178.638.70000113.7G186 L187 L194G186-S190 PolarHBondContact O-OG 2.82Å; G186-S190 VanDerWaalsContact O-OG 3.13Å; L187-S190 PolarHBondContact O-OG 3.18Å; S190-L194 PolarHBondContact O-N 3.27Å
191L57.9Low55.3Low121 Ų121116.7 Ų116.763%0.63465%0.645SS**Hα-helixtrans-71.4-38.1175.4-87.6159000111.9L187 G189 H195L187-L191 PolarHBondContact O-N 3.48Å; G189-L191 PolarHBondContact O-N 3.07Å; L191-H195 WeakPolarHBondContact O-CB 3.25Å; L191-H195 PolarHBondContact O-N 2.92Å; L191-H195 VanDerWaalsContact O-N 3.08Å
192Y61.8Low55.7Low175 Ų175114.5 Ų114.569%0.68664%0.636SS**Hα-helixtrans-66.5-39.5175.8-174.3-99.9000112.5L188 G189 T196L188-Y192 PolarHBondContact O-N 2.95Å; G189-Y192 PolarHBondContact O-N 2.7Å; Y192-T196 HydrophobicContact CD1-CG2 4.46Å; Y192-T196 HydrophobicContact CE1-CG2 4.13Å; Y192-T196 HydrophobicContact CE2-CG2 4.26Å; Y192-T196 WeakPolarHBondContact O-CG2 3.26Å; Y192-T196 PolarHBondContact O-N 2.87Å; Y192-T196 PolarHBondContact O-OG1 2.68Å
193W63.1Low56.1Low155 Ų155115.5 Ų115.559%0.58763%0.634SS**Hα-helixtrans-68.5-38.4177.4-174.180000113.1G189 T196 K197G189-W193 PolarHBondContact O-N 2.98Å; G189-W193 VanDerWaalsContact O-N 3.1Å; W193-T196 PolarHBondContact O-OG1 3.02Å; W193-K197 HydrophobicContact CH2-CD 4.37Å; W193-K197 HydrophobicContact CZ2-CD 4.22Å; W193-K197 PolarHBondContact O-N 2.91Å
194L60.3Low56.6Low100 Ų100116.7 Ų116.752%0.52464%0.637SS.*Hα-helixtrans-73-30.7176.9-82.8165000113.2S190S190-L194 PolarHBondContact O-N 3.27Å
195H60.6Low57.2Low126 Ų126120.1 Ų120.158%0.58365%0.646SS**Hα-helixtrans-81-25.5-179-148.6-58.8000113.5L191L191-H195 WeakPolarHBondContact O-CB 3.25Å; L191-H195 PolarHBondContact O-N 2.92Å; L191-H195 VanDerWaalsContact O-N 3.08Å
196T68.1Low57.6Low70 Ų70124.1 Ų124.143%0.42965%0.65SS.*Hα-helixtrans-81.9-31.3176.6500000112.4Y192 W193 R198 R199Y192-T196 HydrophobicContact CD1-CG2 4.46Å; Y192-T196 HydrophobicContact CE1-CG2 4.13Å; Y192-T196 HydrophobicContact CE2-CG2 4.26Å; Y192-T196 WeakPolarHBondContact O-CG2 3.26Å; Y192-T196 PolarHBondContact O-N 2.87Å; Y192-T196 PolarHBondContact O-OG1 2.68Å; W193-T196 PolarHBondContact O-OG1 3.02Å; T196-R198 VanDerWaalsContact C-N 3.26Å; T196-R198 PolarHBondContact O-N 3.38Å; T196-R199 PolarHBondContact O-N 3.02Å
197K62.7Low57.8Low146 Ų146129 Ų12964%0.63566%0.659SS**THydrogen-bonded Turntrans-72.1-15.1178.6-148.3176.4-174.6-178.10114.4W193W193-K197 HydrophobicContact CH2-CD 4.37Å; W193-K197 HydrophobicContact CZ2-CD 4.22Å; W193-K197 PolarHBondContact O-N 2.91Å
198R56.8Low58.1Low225 Ų225129.2 Ų129.285%0.84966%0.659SS**THydrogen-bonded Turntrans-95.51.9177.2-74.9-175.5169.6-179.2-2.2114.4T196T196-R198 VanDerWaalsContact C-N 3.26Å; T196-R198 PolarHBondContact O-N 3.38Å
199R55.8Low58.5Low210 Ų210129.2 Ų129.279%0.79266%0.657SS**SBendtrans-120.720.1178.6-77.6-171.9165.8-174.5-4.2113.9T196T196-R199 PolarHBondContact O-N 3.02Å
200G53.5Low58.6Low67 Ų67136.4 Ų136.469%0.69168%0.675SS**  trans-129.862.8177.200000112
201S44.4Very low58.6Low187 Ų187143.8 Ų143.8100%1.30870%0.702SS**  trans-164.70157.9-173.60000108.2

Retrieved 201 of 201 residues in 171.7 ms (Link to these results)

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