A0A087Y0A0_POEFO Loading...

Mitotic checkpoint protein BUB3

AlphaFold DB (A0A3B3U1Q6), UniProt , Accession A0A087Y0A0, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 326 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
1M33.4Very low76.5Confident244 Ų24492.5 Ų92.5100%1.20251%0.513SS*.  0105.80-75.8173.2-89.800107.8G3M1-G3 VanDerWaalsContact C-N 3.33Å; M1-G3 PolarHBondContact O-N 3.32Å
2T35.1Very low78Confident151 Ų15187 Ų8793%0.92649%0.494SS*.  trans-88.173.3176.846.70000109.6
3G44.9Very low79.4Confident63 Ų6381.6 Ų81.665%0.64946%0.464SS*.  trans-62.2146.1155.700000108.4M1 N5M1-G3 VanDerWaalsContact C-N 3.33Å; M1-G3 PolarHBondContact O-N 3.32Å; G3-N5 PolarHBondContact O-N 2.67Å; G3-N5 VanDerWaalsContact O-N 3.07Å
4C63.3Low80.6Confident116 Ų11686.1 Ų86.178%0.78448%0.479SS*.  trans-63.8114176.2-151.30000108E6C4-E6 PolarHBondContact O-N 2.74Å; C4-E6 PolarHBondContact SG-O 2.78Å
5N89.7Confident81.7Confident57 Ų5784.8 Ų84.831%0.30547%0.471SS..SBendtrans-78.219.3178.478.3-52.6000112.3G3 R314 Q315G3-N5 PolarHBondContact O-N 2.67Å; G3-N5 VanDerWaalsContact O-N 3.07Å; N5-R314 VanDerWaalsContact ND2-CZ 3.28Å; N5-R314 PolarHBondContact ND2-NH2 2.98Å; N5-R314 CarbonylContact O-C 3.5Å; N5-R314 WeakPolarHBondContact O-CA 3.26Å; N5-R314 PolarHBondContact OD1-NH1 3.28Å; N5-R314 PolarHBondContact OD1-NH2 3.19Å; N5-Q315 PolarHBondContact ND2-O 3.26Å; N5-Q315 PolarHBondContact O-N 3.01Å
6E95.4Very high82.7Confident16 Ų1680 Ų808%0.07545%0.445CS..EExtended strand (participates in β ladder)trans-154.1145.2-177.4-170.2178.3108.300110.2C4 H273 Y275 F312 I313 R314C4-E6 PolarHBondContact O-N 2.74Å; C4-E6 PolarHBondContact SG-O 2.78Å; E6-H273 IonicContact OE1-CE1 3.39Å; E6-H273 PolarHBondContact OE1-CE1 3.34Å; E6-H273 VanDerWaalsContact OE1-CE1 3.31Å; E6-H273 IonicContact OE1-NE2 3.19Å; E6-H273 PolarHBondContact OE1-NE2 2.95Å; E6-H273 IonicContact OE2-NE2 2.68Å; E6-Y275 VanDerWaalsContact OE1-CE1 3.23Å; E6-Y275 WeakPolarHBondContact OE1-CE1 3.27Å; E6-Y275 PolarHBondContact OE2-OH 3.47Å; E6-F312 HydrophobicContact CG-CB 4.03Å; E6-F312 HydrophobicContact CG-CD1 4.48Å; E6-I313 VanDerWaalsContact CA-O 3.25Å; E6-I313 WeakPolarHBondContact CA-O 3.31Å; E6-R314 HydrophobicContact CB-CB 4.31Å; E6-R314 HydrophobicContact CB-CG 4.3Å; E6-R314 HydrophobicContact CG-CB 4.03Å; E6-R314 HydrophobicContact CG-CG 4.45Å; E6-R314 WeakPolarHBondContact OE2-CD 3.3Å; E6-R314 IonicContact OE2-NH1 3.34Å; E6-R314 PolarHBondContact OE2-NH1 3.09Å
7Y96.9Very high83.6Confident74 Ų7475.4 Ų75.429%0.2942%0.419SS..EExtended strand (participates in β ladder)trans-144151.9172.762.9-90.7000111.6L9 V44 N47 F312 I313Y7-L9 HydrophobicContact CE2-CD1 4.25Å; Y7-V44 VanDerWaalsContact OH-CG1 3.31Å; Y7-V44 WeakPolarHBondContact OH-CG1 3.16Å; Y7-V44 PolarHBondContact OH-O 2.86Å; Y7-N47 WeakPolarHBondContact CD2-ND2 3.26Å; Y7-N47 HydrophobicContact CE2-CB 4.02Å; Y7-F312 WeakPolarHBondContact O-CA 3.28Å; Y7-I313 HydrophobicContact CD1-CB 4.47Å; Y7-I313 HydrophobicContact CE1-CB 3.84Å; Y7-I313 HydrophobicContact CE1-CG2 4.13Å; Y7-I313 HydrophobicContact CE2-CB 3.99Å; Y7-I313 HydrophobicContact CE2-CG1 3.89Å; Y7-I313 PolarHBondContact N-O 2.78Å; Y7-I313 VanDerWaalsContact N-O 3.13Å; Y7-I313 PolarHBondContact O-N 2.98Å
8K97.5Very high84.4Confident88 Ų8872.1 Ų72.138%0.38340%0.402SS..EExtended strand (participates in β ladder)trans-74.9131.4169-178.4171.8176.7171.70108.9N47 E308 D309 A310 I311 F312K8-N47 PolarHBondContact O-ND2 3.13Å; K8-E308 IonicContact NZ-OE2 2.84Å; K8-E308 PolarHBondContact NZ-OE2 2.87Å; K8-D309 PolarHBondContact NZ-O 3.31Å; K8-A310 HydrophobicContact CD-CB 3.9Å; K8-A310 HydrophobicContact CG-CB 4.27Å; K8-I311 CarbonylContact C-O 3.52Å; K8-I311 WeakPolarHBondContact CA-O 3.37Å; K8-F312 HydrophobicContact CB-CD1 4.29Å; K8-F312 HydrophobicContact CB-CE1 4.11Å
9L96.8Very high85.2Confident3 Ų368.5 Ų68.52%0.01638%0.383CS..PPolyproline II helixtrans-70.4131.4176-162.770.3000109.6Y7 L30 Y42 N47 I311 I313Y7-L9 HydrophobicContact CE2-CD1 4.25Å; L9-L30 HydrophobicContact CD2-CD2 4.24Å; L9-Y42 HydrophobicContact CD1-CD1 4.35Å; L9-Y42 HydrophobicContact CD2-CD1 3.65Å; L9-Y42 HydrophobicContact CD2-CD2 3.84Å; L9-Y42 HydrophobicContact CD2-CE1 3.93Å; L9-Y42 HydrophobicContact CD2-CE2 4.08Å; L9-Y42 HydrophobicContact CD2-CG 3.61Å; L9-Y42 HydrophobicContact CG-CD1 3.89Å; L9-Y42 HydrophobicContact CG-CE1 4.2Å; L9-Y42 HydrophobicContact CG-CG 4.27Å; L9-N47 WeakPolarHBondContact CA-OD1 3.3Å; L9-I311 HydrophobicContact CB-CB 3.95Å; L9-I311 HydrophobicContact CB-CG2 4.23Å; L9-I311 WeakPolarHBondContact CB-O 3.44Å; L9-I311 HydrophobicContact CD2-CB 4.06Å; L9-I311 HydrophobicContact CD2-CD1 4.14Å; L9-I311 HydrophobicContact CD2-CG2 3.95Å; L9-I311 PolarHBondContact N-O 3.33Å; L9-I313 HydrophobicContact CD1-CG1 4.1Å
10N95.4Very high85.9Confident86 Ų8665.1 Ų65.146%0.4636%0.363SS..THydrogen-bonded Turntrans-70.6155.6178.2-66.9-39.2000111.2G12 Y42 N47N10-G12 VanDerWaalsContact C-N 3.26Å; N10-G12 PolarHBondContact O-N 3.09Å; N10-Y42 VanDerWaalsContact O-CE1 3.31Å; N10-Y42 WeakPolarHBondContact O-CE1 3.24Å; N10-N47 PolarHBondContact N-OD1 2.82Å; N10-N47 VanDerWaalsContact ND2-CG 3.26Å; N10-N47 PolarHBondContact ND2-ND2 2.92Å; N10-N47 PolarHBondContact ND2-O 3.1Å; N10-N47 PolarHBondContact ND2-OD1 3.24Å
11Q93.6Very high86.5Confident119 Ų11963.8 Ų63.856%0.55635%0.354SS*.THydrogen-bonded Turntrans54.540.6174-53.8177.718.300113.3R40 Y42 M49Q11-R40 PolarHBondContact O-NH1 3.04Å; Q11-Y42 PolarHBondContact O-OH 2.97Å; Q11-M49 HydrophobicContact CB-CB 4.3Å
12G94Very high89.6Confident27 Ų2753 Ų5328%0.27830%0.301SS..  trans-57.7166.4175.300000113.3N10 R40 Y42N10-G12 VanDerWaalsContact C-N 3.26Å; N10-G12 PolarHBondContact O-N 3.09Å; G12-R40 PolarHBondContact O-NH1 2.83Å; G12-Y42 WeakPolarHBondContact CA-OH 3.29Å
13P96.5Very high92.5Very high17 Ų1745.8 Ų45.811%0.1126%0.256CS..  trans-56.6157.6175.5-27.738.8000114.6D15 I17 V32 S34 D36P13-D15 VanDerWaalsContact C-N 3.34Å; P13-D15 WeakPolarHBondContact CB-O 3.45Å; P13-I17 HydrophobicContact CB-CG1 4.37Å; P13-I17 HydrophobicContact CG-CG1 3.96Å; P13-V32 HydrophobicContact CG-CG1 3.73Å; P13-S34 VanDerWaalsContact CB-CB 3.41Å; P13-S34 WeakPolarHBondContact CB-OG 3.43Å; P13-D36 WeakPolarHBondContact CA-OD2 3.26Å; P13-D36 WeakPolarHBondContact CB-OD2 3.36Å
14E96.3Very high94.8Very high145 Ų14546.4 Ų46.468%0.67825%0.249SC*.SBendtrans-88.9-3.8-175.9-71.7149.1-115.900113D36 R40 K52E14-D36 HydrophobicContact CB-CB 4.05Å; E14-D36 PolarHBondContact N-OD2 3.31Å; E14-R40 IonicContact OE1-CZ 2.8Å; E14-R40 IonicContact OE1-NH1 3.72Å; E14-R40 IonicContact OE1-NH2 2.82Å; E14-R40 PolarHBondContact OE1-NH2 2.65Å; E14-K52 IonicContact OE1-NZ 3.74Å; E14-K52 PolarHBondContact OE1-NZ 3.32Å
15D96.7Very high96.2Very high66 Ų6643.9 Ų43.935%0.35323%0.233SC..SBendtrans-153.5168.2175.3-174.67.4000108.7P13 I17 S34 W35 D36P13-D15 VanDerWaalsContact C-N 3.34Å; P13-D15 WeakPolarHBondContact CB-O 3.45Å; D15-I17 PolarHBondContact O-N 2.69Å; D15-S34 PolarHBondContact O-OG 3.17Å; D15-W35 HydrophobicContact CB-CB 4.32Å; D15-W35 VanDerWaalsContact OD2-CB 3.22Å; D15-W35 WeakPolarHBondContact OD2-CB 3.47Å; D15-D36 HydrophobicContact CB-CB 4.04Å
16S97.4Very high96.5Very high8 Ų843 Ų436%0.05623%0.229CC..  trans-22.5124175.1-52.60000115.1S34 W35S16-S34 WeakPolarHBondContact O-CA 3.27Å; S16-S34 PolarHBondContact O-OG 3.1Å; S16-W35 VanDerWaalsContact O-CD1 3.3Å; S16-W35 PolarHBondContact O-N 2.86Å
17I98.6Very high96.5Very high1 Ų142.9 Ų42.91%0.00523%0.231CC..EExtended strand (participates in β ladder)trans-83.4120.5179.8-59.2148.4000109.5P13 D15 V20 V32 A280 A294 S296 D309 I311P13-I17 HydrophobicContact CB-CG1 4.37Å; P13-I17 HydrophobicContact CG-CG1 3.96Å; D15-I17 PolarHBondContact O-N 2.69Å; I17-V20 HydrophobicContact CG2-CG1 3.94Å; I17-V32 HydrophobicContact CG2-CG1 3.97Å; I17-A280 VanDerWaalsContact O-CB 3.31Å; I17-A280 WeakPolarHBondContact O-CB 3.3Å; I17-A294 HydrophobicContact CB-CB 3.96Å; I17-A294 HydrophobicContact CD1-CB 4.2Å; I17-A294 HydrophobicContact CG2-CB 3.54Å; I17-S296 WeakPolarHBondContact CB-OG 3.46Å; I17-S296 WeakPolarHBondContact CD1-OG 3.16Å; I17-S296 PolarHBondContact N-OG 2.76Å; I17-D309 HydrophobicContact CD1-CB 4.29Å; I17-I311 HydrophobicContact CD1-CD1 4.15Å; I17-I311 HydrophobicContact CD1-CG1 3.49Å; I17-I311 VanDerWaalsContact CD1-CG1 3.49Å; I17-I311 HydrophobicContact CG1-CG1 4.34Å; I17-I311 HydrophobicContact CG2-CD1 4.46Å
18S98.6Very high96.5Very high17 Ų1743.4 Ų43.412%0.11924%0.236CC..EExtended strand (participates in β ladder)trans-90.2-37.3-176.462.50000113.7S33 V59S18-S33 PolarHBondContact N-O 3.49Å; S18-S33 VanDerWaalsContact OG-C 3.24Å; S18-S33 WeakPolarHBondContact OG-CB 3.27Å; S18-S33 PolarHBondContact OG-O 3.45Å; S18-S33 VanDerWaalsContact OG-O 3.05Å; S18-S33 PolarHBondContact OG-OG 2.88Å; S18-V59 WeakPolarHBondContact CB-O 3.28Å; S18-V59 PolarHBondContact OG-O 3.39Å
19A98.6Very high96.5Very high3 Ų340.8 Ų40.83%0.02523%0.225CC..EExtended strand (participates in β ladder)trans-149.8151.2174.600000112.6V32 S33 D61 S281A19-V32 WeakPolarHBondContact O-CA 3.2Å; A19-S33 WeakPolarHBondContact CB-OG 3.18Å; A19-S33 PolarHBondContact N-O 3.48Å; A19-S33 PolarHBondContact N-OG 3.03Å; A19-S33 PolarHBondContact O-N 3.31Å; A19-D61 WeakPolarHBondContact CB-OD1 3.48Å; A19-S281 WeakPolarHBondContact CA-OG 3.34Å
20V98.8Very high96.6Very high0 Ų040.7 Ų40.70%022%0.224CC..EExtended strand (participates in β ladder)trans-126.1142.2162.9-59.20000108.9I17 L30 L31 V32 S281 A283 A292 A294 I311I17-V20 HydrophobicContact CG2-CG1 3.94Å; V20-L30 HydrophobicContact CB-CD1 4.37Å; V20-L30 HydrophobicContact CB-CD2 4.45Å; V20-L31 CarbonylContact C-O 3.6Å; V20-L31 WeakPolarHBondContact CA-O 3.33Å; V20-V32 HydrophobicContact CG1-CG1 4.44Å; V20-V32 HydrophobicContact CG1-CG2 4.17Å; V20-S281 PolarHBondContact N-OG 2.91Å; V20-A283 HydrophobicContact CG2-CB 4.03Å; V20-A283 WeakPolarHBondContact O-CB 3.43Å; V20-A292 HydrophobicContact CG2-CB 4.11Å; V20-A294 HydrophobicContact CG1-CB 3.95Å; V20-I311 HydrophobicContact CG1-CD1 4.02Å; V20-I311 HydrophobicContact CG1-CG1 4.44Å
21K98.4Very high96.7Very high39 Ų3936.6 Ų36.617%0.1720%0.202CC..EExtended strand (participates in β ladder)trans-144.3130.8176.9-55.5-70.517068.60109.7L30 L31 D61 C62K21-L30 CarbonylContact O-C 3.57Å; K21-L30 WeakPolarHBondContact O-CA 3.19Å; K21-L30 WeakPolarHBondContact O-CD1 3.06Å; K21-L31 PolarHBondContact N-O 3.3Å; K21-L31 PolarHBondContact O-N 3.36Å; K21-D61 WeakPolarHBondContact CE-OD1 3.43Å; K21-D61 IonicContact NZ-OD1 2.66Å; K21-D61 PolarHBondContact NZ-OD1 3.29Å; K21-D61 IonicContact NZ-OD2 2.66Å; K21-C62 VanDerWaalsContact CG-O 3.23Å; K21-C62 WeakPolarHBondContact CG-O 3.26Å; K21-C62 PolarHBondContact NZ-O 3Å
22F98.2Very high97Very high17 Ų1730.9 Ų30.98%0.07518%0.176CC..EExtended strand (participates in β ladder)trans-77.1157.7167.5-83-81.8000111.5A27 F29 L30 V44 F64 A283 F284 S285 M290 A292F22-A27 VanDerWaalsContact CE1-O 3.24Å; F22-A27 WeakPolarHBondContact CE1-O 3.35Å; F22-F29 CarbonylContact C-O 3.56Å; F22-F29 WeakPolarHBondContact CA-O 3.19Å; F22-L30 HydrophobicContact CD1-CD1 4Å; F22-L30 HydrophobicContact CD2-CD1 3.8Å; F22-L30 HydrophobicContact CE1-CD1 4.16Å; F22-L30 HydrophobicContact CE2-CD1 3.99Å; F22-L30 HydrophobicContact CG-CD1 3.83Å; F22-L30 HydrophobicContact CZ-CD1 4.17Å; F22-V44 HydrophobicContact CE1-CG1 4.27Å; F22-V44 HydrophobicContact CE1-CG2 4.03Å; F22-F64 VanDerWaalsContact C-CE2 3.45Å; F22-F64 WeakPolarHBondContact O-CD2 3.43Å; F22-A283 HydrophobicContact CD2-CB 4.01Å; F22-A283 WeakPolarHBondContact CD2-O 3.23Å; F22-A283 VanDerWaalsContact CE2-O 3.27Å; F22-A283 WeakPolarHBondContact CE2-O 3.36Å; F22-F284 VanDerWaalsContact CD2-C 3.41Å; F22-F284 WeakPolarHBondContact CD2-O 3.3Å; F22-S285 VanDerWaalsContact CD2-N 3.34Å; F22-M290 HydrophobicContact CE2-CB 4.45Å; F22-M290 HydrophobicContact CZ-CB 3.89Å; F22-A292 HydrophobicContact CD2-CB 4.28Å; F22-A292 HydrophobicContact CE2-CB 3.56Å; F22-A292 HydrophobicContact CZ-CB 4.04Å
23S96.8Very high97.2Very high0 Ų029.6 Ų29.60%016%0.162CC..  trans-63.9139.6170.5170.30000111.1S25 T26 F29 F64S23-S25 PolarHBondContact O-N 3.37Å; S23-S25 PolarHBondContact OG-N 2.66Å; S23-S25 PolarHBondContact OG-OG 3.45Å; S23-T26 WeakPolarHBondContact CB-O 3.25Å; S23-T26 PolarHBondContact O-N 3.38Å; S23-F29 PolarHBondContact N-O 3.15Å; S23-F64 VanDerWaalsContact CA-CE2 3.42Å; S23-F64 VanDerWaalsContact N-CE2 3.27Å
24P93.1Very high97.3Very high76 Ų7628.8 Ų28.849%0.49416%0.157SC..SBendtrans-64.6-22.1177.226.9-35.3000112.9F64 N286P24-F64 HydrophobicContact CG-CB 4.27Å; P24-N286 WeakPolarHBondContact O-CB 3.23Å; P24-N286 PolarHBondContact O-ND2 2.74Å
25S93.4Very high97.4Very high63 Ų6326.8 Ų26.844%0.44114%0.143SC..SBendtrans-98.1-19.8-179.565.40000114.9S23 P67 N286S23-S25 PolarHBondContact O-N 3.37Å; S23-S25 PolarHBondContact OG-N 2.66Å; S23-S25 PolarHBondContact OG-OG 3.45Å; S25-P67 WeakPolarHBondContact OG-CB 3.37Å; S25-P67 VanDerWaalsContact OG-CG 3.3Å; S25-P67 WeakPolarHBondContact OG-CG 3.36Å; S25-N286 PolarHBondContact O-ND2 2.85Å; S25-N286 VanDerWaalsContact O-ND2 3.09Å
26T95.5Very high97.5Very high38 Ų3825 Ų2523%0.23313%0.134CC..  trans-154.9141.8-174-178.20000114.2S23 Q28 F29 N286S23-T26 WeakPolarHBondContact CB-O 3.25Å; S23-T26 PolarHBondContact O-N 3.38Å; T26-Q28 HydrophobicContact CG2-CB 4.12Å; T26-Q28 PolarHBondContact O-N 3.15Å; T26-Q28 VanDerWaalsContact OG1-CB 3.3Å; T26-Q28 WeakPolarHBondContact OG1-CB 3.45Å; T26-Q28 PolarHBondContact OG1-N 3.14Å; T26-F29 HydrophobicContact CG2-CB 4.48Å; T26-F29 HydrophobicContact CG2-CD2 3.6Å; T26-F29 HydrophobicContact CG2-CE2 4.1Å; T26-F29 HydrophobicContact CG2-CG 4.28Å; T26-N286 PolarHBondContact N-ND2 2.8Å
27A95.8Very high97.5Very high13 Ų1326.3 Ų26.311%0.10714%0.143CC..THydrogen-bonded Turntrans-67.7-10.4166.900000113.5F22 N286F22-A27 VanDerWaalsContact CE1-O 3.24Å; F22-A27 WeakPolarHBondContact CE1-O 3.35Å; A27-N286 PolarHBondContact N-OD1 2.81Å
28Q96.2Very high97.5Very high86 Ų8626.7 Ų26.740%0.40215%0.145SC..THydrogen-bonded Turntrans-71.3-28-178.1-171.6-179.1-6.600113.5T26 D43 V44T26-Q28 HydrophobicContact CG2-CB 4.12Å; T26-Q28 PolarHBondContact O-N 3.15Å; T26-Q28 VanDerWaalsContact OG1-CB 3.3Å; T26-Q28 WeakPolarHBondContact OG1-CB 3.45Å; T26-Q28 PolarHBondContact OG1-N 3.14Å; Q28-D43 PolarHBondContact NE2-OD2 3.09Å; Q28-V44 WeakPolarHBondContact O-CB 3.44Å; Q28-V44 WeakPolarHBondContact O-CG2 3.46Å; Q28-V44 PolarHBondContact O-N 3.06Å
29F97.8Very high97.5Very high33 Ų3325.9 Ų25.915%0.14514%0.139CC..EExtended strand (participates in β ladder)trans-117.8132.1-172-58-44.2000112.9F22 S23 T26 L41 Y42 R50 F64F22-F29 CarbonylContact C-O 3.56Å; F22-F29 WeakPolarHBondContact CA-O 3.19Å; S23-F29 PolarHBondContact N-O 3.15Å; T26-F29 HydrophobicContact CG2-CB 4.48Å; T26-F29 HydrophobicContact CG2-CD2 3.6Å; T26-F29 HydrophobicContact CG2-CE2 4.1Å; T26-F29 HydrophobicContact CG2-CG 4.28Å; F29-L41 HydrophobicContact CB-CD1 4.24Å; F29-Y42 WeakPolarHBondContact CA-O 3.49Å; F29-R50 VanDerWaalsContact CE1-NH1 3.27Å; F29-F64 HydrophobicContact CB-CZ 4.28Å
30L98.6Very high97.5Very high0 Ų026.1 Ų26.10%014%0.14CC..EExtended strand (participates in β ladder)trans-123.5125.4177.5-169.481000109.7L9 V20 K21 F22 V32 L41 Y42 V44 A292 I311 I313L9-L30 HydrophobicContact CD2-CD2 4.24Å; V20-L30 HydrophobicContact CB-CD1 4.37Å; V20-L30 HydrophobicContact CB-CD2 4.45Å; K21-L30 CarbonylContact O-C 3.57Å; K21-L30 WeakPolarHBondContact O-CA 3.19Å; K21-L30 WeakPolarHBondContact O-CD1 3.06Å; F22-L30 HydrophobicContact CD1-CD1 4Å; F22-L30 HydrophobicContact CD2-CD1 3.8Å; F22-L30 HydrophobicContact CE1-CD1 4.16Å; F22-L30 HydrophobicContact CE2-CD1 3.99Å; F22-L30 HydrophobicContact CG-CD1 3.83Å; F22-L30 HydrophobicContact CZ-CD1 4.17Å; L30-V32 HydrophobicContact CD2-CG2 3.82Å; L30-V32 HydrophobicContact CG-CG2 4.18Å; L30-L41 WeakPolarHBondContact O-CA 3.46Å; L30-Y42 PolarHBondContact N-O 3.01Å; L30-Y42 PolarHBondContact O-N 2.81Å; L30-V44 HydrophobicContact CB-CG2 3.74Å; L30-A292 HydrophobicContact CD1-CB 3.61Å; L30-A292 HydrophobicContact CD2-CB 4.04Å; L30-I311 HydrophobicContact CD2-CG2 4.19Å; L30-I313 HydrophobicContact CD2-CD1 4Å
31L98.5Very high97.5Very high0 Ų026.5 Ų26.50%014%0.141CC..EExtended strand (participates in β ladder)trans-88.6142.5163.2-79.5170.2000110V20 K21 V39 R40 L41 F64 S70 L84V20-L31 CarbonylContact C-O 3.6Å; V20-L31 WeakPolarHBondContact CA-O 3.33Å; K21-L31 PolarHBondContact N-O 3.3Å; K21-L31 PolarHBondContact O-N 3.36Å; L31-V39 HydrophobicContact CD2-CG1 4.03Å; L31-R40 WeakPolarHBondContact CA-O 3.3Å; L31-L41 HydrophobicContact CD2-CB 4.34Å; L31-L41 HydrophobicContact CD2-CD1 3.9Å; L31-L41 HydrophobicContact CG-CD1 4.09Å; L31-F64 HydrophobicContact CB-CE2 3.92Å; L31-F64 HydrophobicContact CB-CZ 4.28Å; L31-F64 HydrophobicContact CD1-CD1 3.84Å; L31-F64 HydrophobicContact CD1-CD2 3.57Å; L31-F64 HydrophobicContact CD1-CE1 3.86Å; L31-F64 HydrophobicContact CD1-CE2 3.56Å; L31-F64 HydrophobicContact CD1-CG 3.73Å; L31-F64 HydrophobicContact CD1-CZ 3.73Å; L31-F64 HydrophobicContact CG-CD1 4.49Å; L31-F64 HydrophobicContact CG-CD2 4.13Å; L31-F64 HydrophobicContact CG-CE1 4Å; L31-F64 HydrophobicContact CG-CE2 3.56Å; L31-F64 HydrophobicContact CG-CZ 3.52Å; L31-S70 VanDerWaalsContact CD1-CB 3.49Å; L31-L84 HydrophobicContact CD2-CD2 4.46Å
32V98.8Very high97.5Very high0 Ų024.6 Ų24.60%013%0.133CC..EExtended strand (participates in β ladder)trans-136.3129.4-179.5178.90000108.4P13 I17 A19 V20 L30 V39 R40 Y42 I311P13-V32 HydrophobicContact CG-CG1 3.73Å; I17-V32 HydrophobicContact CG2-CG1 3.97Å; A19-V32 WeakPolarHBondContact O-CA 3.2Å; V20-V32 HydrophobicContact CG1-CG1 4.44Å; V20-V32 HydrophobicContact CG1-CG2 4.17Å; L30-V32 HydrophobicContact CD2-CG2 3.82Å; L30-V32 HydrophobicContact CG-CG2 4.18Å; V32-V39 CarbonylContact O-C 3.58Å; V32-V39 VanDerWaalsContact O-CA 3.25Å; V32-V39 WeakPolarHBondContact O-CA 3.31Å; V32-V39 WeakPolarHBondContact O-CG1 3.41Å; V32-R40 PolarHBondContact N-O 3.49Å; V32-R40 PolarHBondContact O-N 2.75Å; V32-Y42 HydrophobicContact CB-CD2 4.36Å; V32-Y42 HydrophobicContact CB-CE2 3.87Å; V32-Y42 HydrophobicContact CG1-CE2 4.5Å; V32-Y42 HydrophobicContact CG2-CD2 3.62Å; V32-Y42 HydrophobicContact CG2-CE2 3.47Å; V32-Y42 VanDerWaalsContact CG2-CE2 3.47Å; V32-I311 HydrophobicContact CB-CD1 4.14Å; V32-I311 HydrophobicContact CG1-CD1 3.51Å; V32-I311 HydrophobicContact CG2-CD1 3.48Å; V32-I311 VanDerWaalsContact CG2-CD1 3.48Å
33S98.8Very high97.5Very high0 Ų024.9 Ų24.90%014%0.136CC..EExtended strand (participates in β ladder)trans-111.9147.1169.261.10000110.8S18 A19S18-S33 PolarHBondContact N-O 3.49Å; S18-S33 VanDerWaalsContact OG-C 3.24Å; S18-S33 WeakPolarHBondContact OG-CB 3.27Å; S18-S33 PolarHBondContact OG-O 3.45Å; S18-S33 VanDerWaalsContact OG-O 3.05Å; S18-S33 PolarHBondContact OG-OG 2.88Å; A19-S33 WeakPolarHBondContact CB-OG 3.18Å; A19-S33 PolarHBondContact N-O 3.48Å; A19-S33 PolarHBondContact N-OG 3.03Å; A19-S33 PolarHBondContact O-N 3.31Å
34S98.7Very high97.5Very high0 Ų025.2 Ų25.20%014%0.137CC..EExtended strand (participates in β ladder)trans-140.9163.4-176.5165.30000113P13 D15 S16 D36 T38 V59P13-S34 VanDerWaalsContact CB-CB 3.41Å; P13-S34 WeakPolarHBondContact CB-OG 3.43Å; D15-S34 PolarHBondContact O-OG 3.17Å; S16-S34 WeakPolarHBondContact O-CA 3.27Å; S16-S34 PolarHBondContact O-OG 3.1Å; S34-D36 VanDerWaalsContact CB-OD1 3.32Å; S34-D36 WeakPolarHBondContact CB-OD1 3.36Å; S34-D36 PolarHBondContact O-N 3.45Å; S34-D36 VanDerWaalsContact OG-CG 3.27Å; S34-D36 PolarHBondContact OG-N 2.68Å; S34-D36 PolarHBondContact OG-OD1 2.86Å; S34-T38 PolarHBondContact N-O 3.47Å; S34-T38 VanDerWaalsContact N-O 3.14Å; S34-V59 PolarHBondContact O-N 3.22Å
35W98.4Very high97.5Very high102 Ų10225 Ų2539%0.38615%0.149SC..THydrogen-bonded Turntrans-69.3-12.8168.2-70.371.5000113.6D15 S16 C37 P58 L60 L75D15-W35 HydrophobicContact CB-CB 4.32Å; D15-W35 VanDerWaalsContact OD2-CB 3.22Å; D15-W35 WeakPolarHBondContact OD2-CB 3.47Å; S16-W35 VanDerWaalsContact O-CD1 3.3Å; S16-W35 PolarHBondContact O-N 2.86Å; W35-C37 PolarHBondContact O-N 3.21Å; W35-P58 HydrophobicContact CB-CB 4.17Å; W35-P58 HydrophobicContact CB-CG 4.49Å; W35-P58 HydrophobicContact CD2-CB 3.87Å; W35-P58 HydrophobicContact CD2-CG 4.43Å; W35-P58 HydrophobicContact CE3-CB 3.59Å; W35-P58 HydrophobicContact CE3-CG 3.76Å; W35-P58 HydrophobicContact CG-CB 4.15Å; W35-P58 HydrophobicContact CZ3-CB 4.26Å; W35-P58 HydrophobicContact CZ3-CG 4.41Å; W35-P58 WeakPolarHBondContact O-CG 3.28Å; W35-L60 HydrophobicContact CH2-CD2 4.3Å; W35-L60 HydrophobicContact CZ2-CD2 3.71Å; W35-L75 HydrophobicContact CH2-CD1 4.38Å; W35-L75 HydrophobicContact CZ3-CD1 3.89Å
36D98.2Very high97.6Very high30 Ų3024.3 Ų24.316%0.1615%0.152CC..THydrogen-bonded Turntrans-67.915.1169.578.20.4000114.3P13 E14 D15 S34 T38 R40P13-D36 WeakPolarHBondContact CA-OD2 3.26Å; P13-D36 WeakPolarHBondContact CB-OD2 3.36Å; E14-D36 HydrophobicContact CB-CB 4.05Å; E14-D36 PolarHBondContact N-OD2 3.31Å; D15-D36 HydrophobicContact CB-CB 4.04Å; S34-D36 VanDerWaalsContact CB-OD1 3.32Å; S34-D36 WeakPolarHBondContact CB-OD1 3.36Å; S34-D36 PolarHBondContact O-N 3.45Å; S34-D36 VanDerWaalsContact OG-CG 3.27Å; S34-D36 PolarHBondContact OG-N 2.68Å; S34-D36 PolarHBondContact OG-OD1 2.86Å; D36-T38 VanDerWaalsContact CG-OG1 3.24Å; D36-T38 WeakPolarHBondContact O-CG2 3.27Å; D36-T38 PolarHBondContact O-N 3.05Å; D36-T38 WeakPolarHBondContact OD1-CA 3.29Å; D36-T38 VanDerWaalsContact OD1-CB 3.27Å; D36-T38 WeakPolarHBondContact OD1-CB 3.41Å; D36-T38 PolarHBondContact OD1-N 3.32Å; D36-T38 PolarHBondContact OD1-OG1 3.2Å; D36-T38 PolarHBondContact OD2-OG1 3.29Å; D36-R40 IonicContact OD2-CZ 2.67Å; D36-R40 IonicContact OD2-NE 3.96Å; D36-R40 IonicContact OD2-NH2 3.77Å; D36-R40 PolarHBondContact OD2-NH2 3.38Å
37C98.6Very high97.7Very high35 Ų3524 Ų2424%0.23615%0.149CC..SBendtrans62.310.5-175.2-52.60000114.5W35 Q54 H55 A57 P58W35-C37 PolarHBondContact O-N 3.21Å; C37-Q54 WeakPolarHBondContact O-CA 3.31Å; C37-H55 PolarHBondContact O-N 3Å; C37-A57 VanDerWaalsContact SG-CA 3.57Å; C37-P58 VanDerWaalsContact SG-N 3.44Å
38T98.5Very high97.8Very high8 Ų826.5 Ų26.55%0.04916%0.163CC..EExtended strand (participates in β ladder)trans-114.2156.5-17577.40000114.9S34 D36 R40 K52 Y53 Q54S34-T38 PolarHBondContact N-O 3.47Å; S34-T38 VanDerWaalsContact N-O 3.14Å; D36-T38 VanDerWaalsContact CG-OG1 3.24Å; D36-T38 WeakPolarHBondContact O-CG2 3.27Å; D36-T38 PolarHBondContact O-N 3.05Å; D36-T38 WeakPolarHBondContact OD1-CA 3.29Å; D36-T38 VanDerWaalsContact OD1-CB 3.27Å; D36-T38 WeakPolarHBondContact OD1-CB 3.41Å; D36-T38 PolarHBondContact OD1-N 3.32Å; D36-T38 PolarHBondContact OD1-OG1 3.2Å; D36-T38 PolarHBondContact OD2-OG1 3.29Å; T38-R40 PolarHBondContact OG1-NE 3.03Å; T38-R40 VanDerWaalsContact OG1-NE 3.15Å; T38-K52 HydrophobicContact CG2-CD 4.4Å; T38-K52 HydrophobicContact CG2-CG 4.3Å; T38-Y53 WeakPolarHBondContact CA-O 3.3Å; T38-Y53 WeakPolarHBondContact CB-O 3.41Å; T38-Q54 HydrophobicContact CG2-CB 4.21Å
39V98.6Very high97.8Very high0 Ų024.9 Ų24.90%016%0.156CC..EExtended strand (participates in β ladder)trans-118.2132166-174.30000107.8L31 V32 K52 Y53 V59 C62L31-V39 HydrophobicContact CD2-CG1 4.03Å; V32-V39 CarbonylContact O-C 3.58Å; V32-V39 VanDerWaalsContact O-CA 3.25Å; V32-V39 WeakPolarHBondContact O-CA 3.31Å; V32-V39 WeakPolarHBondContact O-CG1 3.41Å; V39-K52 WeakPolarHBondContact O-CA 3.33Å; V39-Y53 HydrophobicContact CB-CD1 4.34Å; V39-Y53 HydrophobicContact CB-CD2 4.08Å; V39-Y53 HydrophobicContact CB-CE1 3.91Å; V39-Y53 HydrophobicContact CB-CE2 3.61Å; V39-Y53 HydrophobicContact CB-CG 4.44Å; V39-Y53 HydrophobicContact CG1-CE1 3.92Å; V39-Y53 HydrophobicContact CG1-CE2 4.27Å; V39-Y53 HydrophobicContact CG2-CD2 4.38Å; V39-Y53 HydrophobicContact CG2-CE2 3.69Å; V39-Y53 PolarHBondContact N-O 3.03Å; V39-Y53 PolarHBondContact O-N 3.15Å; V39-V59 HydrophobicContact CG2-CB 4.38Å; V39-V59 HydrophobicContact CG2-CG1 3.88Å; V39-V59 HydrophobicContact CG2-CG2 4.1Å; V39-C62 HydrophobicContact CG1-CB 4.39Å
40R98.4Very high97.8Very high9 Ų929.7 Ų29.73%0.03417%0.173CC..EExtended strand (participates in β ladder)trans-125.4134.8-174.3-61.4176.5-170-147.43.8110.1Q11 G12 E14 L31 V32 D36 T38 Y42 M49 M51 K52Q11-R40 PolarHBondContact O-NH1 3.04Å; G12-R40 PolarHBondContact O-NH1 2.83Å; E14-R40 IonicContact OE1-CZ 2.8Å; E14-R40 IonicContact OE1-NH1 3.72Å; E14-R40 IonicContact OE1-NH2 2.82Å; E14-R40 PolarHBondContact OE1-NH2 2.65Å; L31-R40 WeakPolarHBondContact CA-O 3.3Å; V32-R40 PolarHBondContact N-O 3.49Å; V32-R40 PolarHBondContact O-N 2.75Å; D36-R40 IonicContact OD2-CZ 2.67Å; D36-R40 IonicContact OD2-NE 3.96Å; D36-R40 IonicContact OD2-NH2 3.77Å; D36-R40 PolarHBondContact OD2-NH2 3.38Å; T38-R40 PolarHBondContact OG1-NE 3.03Å; T38-R40 VanDerWaalsContact OG1-NE 3.15Å; R40-Y42 HydrophobicContact CB-CD2 4.23Å; R40-Y42 HydrophobicContact CB-CE2 3.47Å; R40-Y42 VanDerWaalsContact CB-CE2 3.47Å; R40-Y42 WeakPolarHBondContact CD-OH 3.42Å; R40-M49 HydrophobicContact CB-CG 4.43Å; R40-M49 HydrophobicContact CB-SD 4.23Å; R40-M49 HydrophobicContact CG-SD 3.94Å; R40-M51 WeakPolarHBondContact CA-O 3.05Å; R40-K52 HydrophobicContact CG-CB 4.16Å; R40-K52 HydrophobicContact CG-CD 4.35Å; R40-K52 HydrophobicContact CG-CG 3.94Å
41L98.2Very high97.6Very high7 Ų731.1 Ų31.14%0.03718%0.18CC..EExtended strand (participates in β ladder)trans-101.1129.5170.2-175.276.3000108.7F29 L30 L31 R50 M51 F64 L84F29-L41 HydrophobicContact CB-CD1 4.24Å; L30-L41 WeakPolarHBondContact O-CA 3.46Å; L31-L41 HydrophobicContact CD2-CB 4.34Å; L31-L41 HydrophobicContact CD2-CD1 3.9Å; L31-L41 HydrophobicContact CG-CD1 4.09Å; L41-R50 HydrophobicContact CD2-CB 4.27Å; L41-R50 PolarHBondContact O-N 3.36Å; L41-M51 HydrophobicContact CB-CB 4.21Å; L41-M51 PolarHBondContact N-O 2.88Å; L41-M51 PolarHBondContact O-N 3.27Å; L41-F64 HydrophobicContact CD1-CE1 4.13Å; L41-F64 HydrophobicContact CD1-CZ 3.86Å; L41-L84 HydrophobicContact CB-CD2 4.46Å; L41-L84 HydrophobicContact CD1-CD1 4.1Å; L41-L84 HydrophobicContact CD1-CD2 4.49Å; L41-L84 HydrophobicContact CD2-CB 4.22Å; L41-L84 HydrophobicContact CD2-CD1 4.27Å; L41-L84 HydrophobicContact CD2-CD2 4.16Å; L41-L84 HydrophobicContact CD2-CG 4.45Å
42Y98.3Very high97.5Very high0 Ų035 Ų350%020%0.197CC..EExtended strand (participates in β ladder)trans-115.7146.4177.6-64.1-94.3000112.2L9 N10 Q11 G12 F29 L30 V32 R40 T48 M49L9-Y42 HydrophobicContact CD1-CD1 4.35Å; L9-Y42 HydrophobicContact CD2-CD1 3.65Å; L9-Y42 HydrophobicContact CD2-CD2 3.84Å; L9-Y42 HydrophobicContact CD2-CE1 3.93Å; L9-Y42 HydrophobicContact CD2-CE2 4.08Å; L9-Y42 HydrophobicContact CD2-CG 3.61Å; L9-Y42 HydrophobicContact CG-CD1 3.89Å; L9-Y42 HydrophobicContact CG-CE1 4.2Å; L9-Y42 HydrophobicContact CG-CG 4.27Å; N10-Y42 VanDerWaalsContact O-CE1 3.31Å; N10-Y42 WeakPolarHBondContact O-CE1 3.24Å; Q11-Y42 PolarHBondContact O-OH 2.97Å; G12-Y42 WeakPolarHBondContact CA-OH 3.29Å; F29-Y42 WeakPolarHBondContact CA-O 3.49Å; L30-Y42 PolarHBondContact N-O 3.01Å; L30-Y42 PolarHBondContact O-N 2.81Å; V32-Y42 HydrophobicContact CB-CD2 4.36Å; V32-Y42 HydrophobicContact CB-CE2 3.87Å; V32-Y42 HydrophobicContact CG1-CE2 4.5Å; V32-Y42 HydrophobicContact CG2-CD2 3.62Å; V32-Y42 HydrophobicContact CG2-CE2 3.47Å; V32-Y42 VanDerWaalsContact CG2-CE2 3.47Å; R40-Y42 HydrophobicContact CB-CD2 4.23Å; R40-Y42 HydrophobicContact CB-CE2 3.47Å; R40-Y42 VanDerWaalsContact CB-CE2 3.47Å; R40-Y42 WeakPolarHBondContact CD-OH 3.42Å; Y42-T48 CarbonylContact C-O 3.44Å; Y42-T48 VanDerWaalsContact CA-O 3.31Å; Y42-T48 WeakPolarHBondContact CA-O 3.44Å; Y42-M49 HydrophobicContact CD1-CB 3.9Å; Y42-M49 HydrophobicContact CD1-CG 4.33Å; Y42-M49 HydrophobicContact CE1-CB 3.74Å; Y42-M49 HydrophobicContact CE1-CG 4.04Å
43D97.5Very high97.5Very high23 Ų2335.8 Ų35.812%0.12320%0.2CC..EExtended strand (participates in β ladder)trans-87.8114158.5-162.4-55.5000109.1Q28 G45 G46 N47 T48 R50Q28-D43 PolarHBondContact NE2-OD2 3.09Å; D43-G45 WeakPolarHBondContact OD1-CA 3.1Å; D43-G45 PolarHBondContact OD1-N 2.84Å; D43-G46 PolarHBondContact OD1-N 2.94Å; D43-N47 WeakPolarHBondContact O-CA 3.17Å; D43-N47 PolarHBondContact O-N 2.88Å; D43-T48 PolarHBondContact N-O 3.21Å; D43-T48 PolarHBondContact O-N 2.88Å; D43-R50 HydrophobicContact CB-CG 3.99Å
44V97.1Very high97.4Very high6 Ų642.5 Ų42.54%0.03623%0.231CC..THydrogen-bonded Turntrans-78-25.7-179.2-179.90000111.3Y7 F22 Q28 L30 M290 I313Y7-V44 VanDerWaalsContact OH-CG1 3.31Å; Y7-V44 WeakPolarHBondContact OH-CG1 3.16Å; Y7-V44 PolarHBondContact OH-O 2.86Å; F22-V44 HydrophobicContact CE1-CG1 4.27Å; F22-V44 HydrophobicContact CE1-CG2 4.03Å; Q28-V44 WeakPolarHBondContact O-CB 3.44Å; Q28-V44 WeakPolarHBondContact O-CG2 3.46Å; Q28-V44 PolarHBondContact O-N 3.06Å; L30-V44 HydrophobicContact CB-CG2 3.74Å; V44-M290 HydrophobicContact CG1-SD 3.75Å; V44-I313 HydrophobicContact CG1-CG1 4.25Å; V44-I313 HydrophobicContact CG1-CG2 3.72Å
45G94.6Very high97.4Very high72 Ų7243 Ų4374%0.74223%0.234SC*.THydrogen-bonded Turntrans-75.4-39.4172.500000112.2D43D43-G45 WeakPolarHBondContact OD1-CA 3.1Å; D43-G45 PolarHBondContact OD1-N 2.84Å
46G95Very high97.4Very high48 Ų4843.5 Ų43.550%0.49525%0.248SC..THydrogen-bonded Turntrans-83.9-17.3178.700000115.4D43D43-G46 PolarHBondContact OD1-N 2.94Å
47N97Very high97.4Very high31 Ų3143.1 Ų43.117%0.16625%0.249CC..THydrogen-bonded Turntrans52.251.5-167.2-168.23.9000112.1Y7 K8 L9 N10 D43Y7-N47 WeakPolarHBondContact CD2-ND2 3.26Å; Y7-N47 HydrophobicContact CE2-CB 4.02Å; K8-N47 PolarHBondContact O-ND2 3.13Å; L9-N47 WeakPolarHBondContact CA-OD1 3.3Å; N10-N47 PolarHBondContact N-OD1 2.82Å; N10-N47 VanDerWaalsContact ND2-CG 3.26Å; N10-N47 PolarHBondContact ND2-ND2 2.92Å; N10-N47 PolarHBondContact ND2-O 3.1Å; N10-N47 PolarHBondContact ND2-OD1 3.24Å; D43-N47 WeakPolarHBondContact O-CA 3.17Å; D43-N47 PolarHBondContact O-N 2.88Å
48T97.4Very high97.4Very high66 Ų6642.7 Ų42.741%0.40525%0.246SC..EExtended strand (participates in β ladder)trans-135.6146.8-17850.90000111.8Y42 D43Y42-T48 CarbonylContact C-O 3.44Å; Y42-T48 VanDerWaalsContact CA-O 3.31Å; Y42-T48 WeakPolarHBondContact CA-O 3.44Å; D43-T48 PolarHBondContact N-O 3.21Å; D43-T48 PolarHBondContact O-N 2.88Å
49M97.6Very high97.5Very high52 Ų5242.3 Ų42.326%0.25624%0.243SC..EExtended strand (participates in β ladder)trans-76.1128.3165.2-169.6179.469.600108.5Q11 R40 Y42 K52Q11-M49 HydrophobicContact CB-CB 4.3Å; R40-M49 HydrophobicContact CB-CG 4.43Å; R40-M49 HydrophobicContact CB-SD 4.23Å; R40-M49 HydrophobicContact CG-SD 3.94Å; Y42-M49 HydrophobicContact CD1-CB 3.9Å; Y42-M49 HydrophobicContact CD1-CG 4.33Å; Y42-M49 HydrophobicContact CE1-CB 3.74Å; Y42-M49 HydrophobicContact CE1-CG 4.04Å; M49-K52 HydrophobicContact CE-CB 4.03Å; M49-K52 HydrophobicContact CE-CD 4.44Å; M49-K52 HydrophobicContact SD-CB 3.89Å; M49-K52 HydrophobicContact SD-CD 4.34Å
50R96.1Very high97.5Very high135 Ų13542.6 Ų42.651%0.50925%0.245SC..EExtended strand (participates in β ladder)trans-90.4-34.1176.2-70.7-166.163.8-167-6.7112.8F29 L41 D43F29-R50 VanDerWaalsContact CE1-NH1 3.27Å; L41-R50 HydrophobicContact CD2-CB 4.27Å; L41-R50 PolarHBondContact O-N 3.36Å; D43-R50 HydrophobicContact CB-CG 3.99Å
51M95.8Very high97.5Very high29 Ų2942.5 Ų42.514%0.14325%0.245CC..EExtended strand (participates in β ladder)trans-162.9146.6-167.5174.1-178.1-92.400110.2R40 L41 H82 L84 D87R40-M51 WeakPolarHBondContact CA-O 3.05Å; L41-M51 HydrophobicContact CB-CB 4.21Å; L41-M51 PolarHBondContact N-O 2.88Å; L41-M51 PolarHBondContact O-N 3.27Å; M51-H82 PolarHBondContact SD-NE2 3.41Å; M51-L84 WeakPolarHBondContact CE-O 3.12Å; M51-L84 HydrophobicContact SD-CB 4.25Å; M51-L84 HydrophobicContact SD-CD2 3.74Å; M51-D87 HydrophobicContact CE-CB 3.78Å
52K96.8Very high97.5Very high82 Ų8242.2 Ų42.236%0.35724%0.244SC..EExtended strand (participates in β ladder)trans-142.1117.2178.9175.1176.3176.7-176.80108.6E14 T38 V39 R40 M49E14-K52 IonicContact OE1-NZ 3.74Å; E14-K52 PolarHBondContact OE1-NZ 3.32Å; T38-K52 HydrophobicContact CG2-CD 4.4Å; T38-K52 HydrophobicContact CG2-CG 4.3Å; V39-K52 WeakPolarHBondContact O-CA 3.33Å; R40-K52 HydrophobicContact CG-CB 4.16Å; R40-K52 HydrophobicContact CG-CD 4.35Å; R40-K52 HydrophobicContact CG-CG 3.94Å; M49-K52 HydrophobicContact CE-CB 4.03Å; M49-K52 HydrophobicContact CE-CD 4.44Å; M49-K52 HydrophobicContact SD-CB 3.89Å; M49-K52 HydrophobicContact SD-CD 4.34Å
53Y97.9Very high97.5Very high16 Ų1642.5 Ų42.56%0.06325%0.246CC..EExtended strand (participates in β ladder)trans-117.8164.6170.968.6-100.9000110.9T38 V39 S70 S72 K80 H82T38-Y53 WeakPolarHBondContact CA-O 3.3Å; T38-Y53 WeakPolarHBondContact CB-O 3.41Å; V39-Y53 HydrophobicContact CB-CD1 4.34Å; V39-Y53 HydrophobicContact CB-CD2 4.08Å; V39-Y53 HydrophobicContact CB-CE1 3.91Å; V39-Y53 HydrophobicContact CB-CE2 3.61Å; V39-Y53 HydrophobicContact CB-CG 4.44Å; V39-Y53 HydrophobicContact CG1-CE1 3.92Å; V39-Y53 HydrophobicContact CG1-CE2 4.27Å; V39-Y53 HydrophobicContact CG2-CD2 4.38Å; V39-Y53 HydrophobicContact CG2-CE2 3.69Å; V39-Y53 PolarHBondContact N-O 3.03Å; V39-Y53 PolarHBondContact O-N 3.15Å; Y53-S70 VanDerWaalsContact CE1-OG 3.3Å; Y53-S70 WeakPolarHBondContact CE1-OG 3.42Å; Y53-S70 PolarHBondContact OH-OG 2.91Å; Y53-S72 WeakPolarHBondContact CE2-OG 3.42Å; Y53-S72 PolarHBondContact OH-OG 2.61Å; Y53-K80 HydrophobicContact CD2-CD 3.94Å; Y53-K80 HydrophobicContact CE2-CD 3.91Å; Y53-K80 HydrophobicContact CE2-CG 4.43Å; Y53-H82 HydrophobicContact CD1-CB 4.03Å; Y53-H82 AromaticContact CD1-CD2 3.31Å; Y53-H82 WeakPolarHBondContact CD1-CD2 3.46Å; Y53-H82 AromaticContact CD1-CE1 3.96Å; Y53-H82 AromaticContact CD1-CG 3.54Å; Y53-H82 AromaticContact CD1-ND1 3.94Å; Y53-H82 AromaticContact CD1-NE2 3.59Å; Y53-H82 HydrophobicContact CE1-CB 3.7Å; Y53-H82 AromaticContact CE1-CD2 3.48Å; Y53-H82 VanDerWaalsContact CE1-CD2 3.48Å; Y53-H82 WeakPolarHBondContact CE1-CD2 3.46Å; Y53-H82 AromaticContact CE1-CG 3.67Å; Y53-H82 HydrophobicContact CE2-CB 4.33Å; Y53-H82 HydrophobicContact CG-CB 4.46Å
54Q97.6Very high97.5Very high141 Ų14142 Ų4266%0.65924%0.243SC*.EExtended strand (participates in β ladder)trans-128.4150.8-167.866.8-173.69.500113.9C37 T38 K80C37-Q54 WeakPolarHBondContact O-CA 3.31Å; T38-Q54 HydrophobicContact CG2-CB 4.21Å; Q54-K80 PolarHBondContact O-NZ 2.84Å
55H98.6Very high97.3Very high11 Ų1143.5 Ų43.55%0.05125%0.248CC..  trans-104174.7167-82-105.1000110.1C37 A57 V59 S72 D76C37-H55 PolarHBondContact O-N 3Å; H55-A57 VanDerWaalsContact C-N 3.34Å; H55-A57 WeakPolarHBondContact CB-O 3.32Å; H55-V59 HydrophobicContact CB-CG2 3.76Å; H55-V59 VanDerWaalsContact CD2-CG2 3.49Å; H55-V59 WeakPolarHBondContact CD2-CG2 3.31Å; H55-S72 PolarHBondContact NE2-OG 3.09Å; H55-D76 WeakPolarHBondContact CB-OD2 3.35Å; H55-D76 IonicContact CE1-OD2 2.66Å; H55-D76 IonicContact CG-OD2 2.95Å; H55-D76 IonicContact ND1-OD1 3.68Å; H55-D76 IonicContact ND1-OD2 3.42Å; H55-D76 PolarHBondContact ND1-OD2 3.06Å
56T98.1Very high97.1Very high113 Ų11341.8 Ų41.869%0.69322%0.222SC*.SBendtrans-88.5-3.9176.156.60000113.5D76T56-D76 VanDerWaalsContact OG1-CB 3.23Å; T56-D76 WeakPolarHBondContact OG1-CB 3.44Å
57A98.6Very high96.9Very high21 Ų2142.4 Ų42.417%0.17422%0.217CC..SBendtrans-158.2169178.900000110.2C37 H55 V59 L75 D76C37-A57 VanDerWaalsContact SG-CA 3.57Å; H55-A57 VanDerWaalsContact C-N 3.34Å; H55-A57 WeakPolarHBondContact CB-O 3.32Å; A57-V59 PolarHBondContact O-N 3.19Å; A57-L75 HydrophobicContact CB-CB 3.89Å; A57-D76 HydrophobicContact CB-CB 3.99Å
58P98.6Very high96.8Very high26 Ų2643.1 Ų43.117%0.16922%0.223CC..  trans-45.4129.1180-36.638.9000115.1W35 C37 G74 L75W35-P58 HydrophobicContact CB-CB 4.17Å; W35-P58 HydrophobicContact CB-CG 4.49Å; W35-P58 HydrophobicContact CD2-CB 3.87Å; W35-P58 HydrophobicContact CD2-CG 4.43Å; W35-P58 HydrophobicContact CE3-CB 3.59Å; W35-P58 HydrophobicContact CE3-CG 3.76Å; W35-P58 HydrophobicContact CG-CB 4.15Å; W35-P58 HydrophobicContact CZ3-CB 4.26Å; W35-P58 HydrophobicContact CZ3-CG 4.41Å; W35-P58 WeakPolarHBondContact O-CG 3.28Å; C37-P58 VanDerWaalsContact SG-N 3.44Å; P58-G74 CarbonylContact O-C 3.58Å; P58-G74 VanDerWaalsContact O-CA 3.31Å; P58-G74 WeakPolarHBondContact O-CA 3.36Å; P58-L75 HydrophobicContact CB-CD1 3.77Å; P58-L75 HydrophobicContact CB-CG 4.02Å; P58-L75 HydrophobicContact CG-CD1 3.84Å; P58-L75 PolarHBondContact O-N 2.75Å
59V98.8Very high96.7Very high0 Ų042.8 Ų42.80%022%0.216CC..EExtended strand (participates in β ladder)trans-87.9131.4180-167.80000109.1S18 S34 V39 H55 A57 G73S18-V59 WeakPolarHBondContact CB-O 3.28Å; S18-V59 PolarHBondContact OG-O 3.39Å; S34-V59 PolarHBondContact O-N 3.22Å; V39-V59 HydrophobicContact CG2-CB 4.38Å; V39-V59 HydrophobicContact CG2-CG1 3.88Å; V39-V59 HydrophobicContact CG2-CG2 4.1Å; H55-V59 HydrophobicContact CB-CG2 3.76Å; H55-V59 VanDerWaalsContact CD2-CG2 3.49Å; H55-V59 WeakPolarHBondContact CD2-CG2 3.31Å; A57-V59 PolarHBondContact O-N 3.19Å; V59-G73 WeakPolarHBondContact CG1-O 3.43Å
60L98.8Very high96.7Very high7 Ų740.3 Ų40.34%0.03720%0.204CC..EExtended strand (participates in β ladder)trans-105.2-23.6-171.9-64.5-173.4000114.6W35 G73 L75 P98 I99 R100 W116W35-L60 HydrophobicContact CH2-CD2 4.3Å; W35-L60 HydrophobicContact CZ2-CD2 3.71Å; L60-G73 PolarHBondContact N-O 3.44Å; L60-L75 HydrophobicContact CD1-CD2 3.85Å; L60-L75 HydrophobicContact CG-CD2 4.37Å; L60-P98 HydrophobicContact CD1-CB 4.44Å; L60-I99 WeakPolarHBondContact CB-O 3.27Å; L60-R100 PolarHBondContact O-NH1 2.95Å; L60-W116 HydrophobicContact CD1-CH2 4.04Å; L60-W116 HydrophobicContact CD1-CZ2 4.16Å
61D98.8Very high96.8Very high7 Ų734 Ų344%0.03718%0.18CC..EExtended strand (participates in β ladder)trans-159.7157.6173.5-158.35.9000110.7A19 K21 G73 C101 V102A19-D61 WeakPolarHBondContact CB-OD1 3.48Å; K21-D61 WeakPolarHBondContact CE-OD1 3.43Å; K21-D61 IonicContact NZ-OD1 2.66Å; K21-D61 PolarHBondContact NZ-OD1 3.29Å; K21-D61 IonicContact NZ-OD2 2.66Å; D61-G73 PolarHBondContact N-O 3.49Å; D61-G73 PolarHBondContact O-N 2.84Å; D61-C101 WeakPolarHBondContact OD2-CA 3.13Å; D61-V102 HydrophobicContact CB-CB 4.4Å; D61-V102 HydrophobicContact CB-CG2 4.36Å; D61-V102 PolarHBondContact OD2-N 3Å
62C98.6Very high96.9Very high0 Ų032.6 Ų32.60%017%0.173CC..EExtended strand (participates in β ladder)trans-143.7158.9174.562.60000110.8K21 V39 W71K21-C62 VanDerWaalsContact CG-O 3.23Å; K21-C62 WeakPolarHBondContact CG-O 3.26Å; K21-C62 PolarHBondContact NZ-O 3Å; V39-C62 HydrophobicContact CG1-CB 4.39Å; C62-W71 CarbonylContact C-O 3.45Å; C62-W71 WeakPolarHBondContact CA-O 3.34Å
63A98.2Very high97Very high6 Ų628.7 Ų28.75%0.0516%0.156CC..EExtended strand (participates in β ladder)trans-144155173.800000111.1S70 W71 V102 M111A63-S70 CarbonylContact O-C 3.59Å; A63-S70 WeakPolarHBondContact O-CA 3.4Å; A63-W71 PolarHBondContact N-O 3.36Å; A63-W71 PolarHBondContact O-N 2.83Å; A63-V102 HydrophobicContact CB-CG1 4.12Å; A63-M111 HydrophobicContact CB-CE 4.26Å; A63-M111 HydrophobicContact CB-SD 4.26Å
64F97.6Very high97Very high12 Ų1227.9 Ų27.95%0.05315%0.153CC..EExtended strand (participates in β ladder)trans-78.5136.8157.2-72.1-87.7000108.6F22 S23 P24 F29 L31 L41 D66 L84 Y104F22-F64 VanDerWaalsContact C-CE2 3.45Å; F22-F64 WeakPolarHBondContact O-CD2 3.43Å; S23-F64 VanDerWaalsContact CA-CE2 3.42Å; S23-F64 VanDerWaalsContact N-CE2 3.27Å; P24-F64 HydrophobicContact CG-CB 4.27Å; F29-F64 HydrophobicContact CB-CZ 4.28Å; L31-F64 HydrophobicContact CB-CE2 3.92Å; L31-F64 HydrophobicContact CB-CZ 4.28Å; L31-F64 HydrophobicContact CD1-CD1 3.84Å; L31-F64 HydrophobicContact CD1-CD2 3.57Å; L31-F64 HydrophobicContact CD1-CE1 3.86Å; L31-F64 HydrophobicContact CD1-CE2 3.56Å; L31-F64 HydrophobicContact CD1-CG 3.73Å; L31-F64 HydrophobicContact CD1-CZ 3.73Å; L31-F64 HydrophobicContact CG-CD1 4.49Å; L31-F64 HydrophobicContact CG-CD2 4.13Å; L31-F64 HydrophobicContact CG-CE1 4Å; L31-F64 HydrophobicContact CG-CE2 3.56Å; L31-F64 HydrophobicContact CG-CZ 3.52Å; L41-F64 HydrophobicContact CD1-CE1 4.13Å; L41-F64 HydrophobicContact CD1-CZ 3.86Å; F64-D66 WeakPolarHBondContact CD1-O 3.48Å; F64-L84 HydrophobicContact CD1-CD1 4.14Å; F64-L84 HydrophobicContact CE1-CD1 3.68Å; F64-Y104 WeakPolarHBondContact O-CB 3.27Å
65Y92.7Very high97.1Very high38 Ų3823.8 Ų23.815%0.14914%0.136CC..SBendtrans-83.6-50.3160.4157.9-126.1000109.2H69 Y104 P125Y65-H69 HydrophobicContact CD1-CB 3.92Å; Y65-H69 PolarHBondContact N-O 2.85Å; Y65-Y104 HydrophobicContact CD2-CD1 4.49Å; Y65-Y104 AromaticContact CD2-CD2 3.93Å; Y65-Y104 HydrophobicContact CD2-CD2 3.93Å; Y65-Y104 HydrophobicContact CD2-CE1 4.07Å; Y65-Y104 AromaticContact CD2-CE2 3.49Å; Y65-Y104 HydrophobicContact CD2-CE2 3.49Å; Y65-Y104 VanDerWaalsContact CD2-CE2 3.49Å; Y65-Y104 HydrophobicContact CD2-CG 4.43Å; Y65-Y104 AromaticContact CD2-CZ 3.56Å; Y65-Y104 HydrophobicContact CE2-CE1 4.47Å; Y65-Y104 AromaticContact CE2-CE2 3.79Å; Y65-Y104 HydrophobicContact CE2-CE2 3.79Å; Y65-Y104 AromaticContact CE2-CZ 3.68Å; Y65-Y104 WeakPolarHBondContact CE2-OH 3.48Å; Y65-Y104 WeakPolarHBondContact O-CD1 3.32Å; Y65-Y104 WeakPolarHBondContact O-CE1 3.3Å; Y65-P125 HydrophobicContact CD1-CB 3.94Å; Y65-P125 HydrophobicContact CD2-CB 3.62Å; Y65-P125 HydrophobicContact CD2-CG 3.6Å; Y65-P125 HydrophobicContact CE1-CB 3.85Å; Y65-P125 HydrophobicContact CE1-CG 4.3Å; Y65-P125 HydrophobicContact CE2-CB 3.53Å; Y65-P125 HydrophobicContact CE2-CG 3.16Å; Y65-P125 HydrophobicContact CG-CB 3.84Å; Y65-P125 HydrophobicContact CG-CG 4.33Å
66D91.8Very high97.1Very high37 Ų3724.5 Ų24.520%0.19814%0.14CC..SBendtrans-138.5-177.3175.469.736.2000108.7F64 T68 H69F64-D66 WeakPolarHBondContact CD1-O 3.48Å; D66-T68 PolarHBondContact O-N 2.61Å; D66-T68 VanDerWaalsContact OD1-CA 3.31Å; D66-T68 WeakPolarHBondContact OD1-CA 3.34Å; D66-T68 WeakPolarHBondContact OD1-CB 3.48Å; D66-T68 PolarHBondContact OD1-N 3.04Å; D66-T68 PolarHBondContact OD1-OG1 3Å; D66-H69 VanDerWaalsContact CG-ND1 3.32Å; D66-H69 IonicContact OD1-CG 3.44Å; D66-H69 PolarHBondContact OD1-N 3.46Å; D66-H69 IonicContact OD1-ND1 2.76Å; D66-H69 PolarHBondContact OD1-ND1 3.46Å; D66-H69 VanDerWaalsContact OD1-ND1 3.15Å; D66-H69 IonicContact OD2-CE1 3.71Å; D66-H69 IonicContact OD2-CG 3.7Å; D66-H69 IonicContact OD2-ND1 3Å; D66-H69 PolarHBondContact OD2-ND1 3.47Å
67P90.6Very high97.1Very high61 Ų6120 Ų2040%0.39611%0.113SC..SBendtrans-62.4-11.2-178.8-24.736.9000115.5S25S25-P67 WeakPolarHBondContact OG-CB 3.37Å; S25-P67 VanDerWaalsContact OG-CG 3.3Å; S25-P67 WeakPolarHBondContact OG-CG 3.36Å
68T93.4Very high97.1Very high45 Ų4521.4 Ų21.428%0.27612%0.116SC..SBendtrans-124.5-14.7-168.945.10000113.8D66 L84 N85D66-T68 PolarHBondContact O-N 2.61Å; D66-T68 VanDerWaalsContact OD1-CA 3.31Å; D66-T68 WeakPolarHBondContact OD1-CA 3.34Å; D66-T68 WeakPolarHBondContact OD1-CB 3.48Å; D66-T68 PolarHBondContact OD1-N 3.04Å; D66-T68 PolarHBondContact OD1-OG1 3Å; T68-L84 VanDerWaalsContact O-CB 3.26Å; T68-L84 WeakPolarHBondContact O-CB 3.41Å; T68-L84 VanDerWaalsContact O-CG 3.31Å; T68-L84 WeakPolarHBondContact O-CG 3.4Å; T68-L84 PolarHBondContact O-N 3.45Å; T68-N85 VanDerWaalsContact CB-ND2 3.31Å; T68-N85 WeakPolarHBondContact CB-ND2 3.36Å; T68-N85 WeakPolarHBondContact CG2-ND2 3.32Å
69H95.6Very high97.1Very high59 Ų5920.1 Ų20.127%0.27311%0.108SC..EExtended strand (participates in β ladder)trans-120.8127178.9-63.7101.7000112Y65 D66Y65-H69 HydrophobicContact CD1-CB 3.92Å; Y65-H69 PolarHBondContact N-O 2.85Å; D66-H69 VanDerWaalsContact CG-ND1 3.32Å; D66-H69 IonicContact OD1-CG 3.44Å; D66-H69 PolarHBondContact OD1-N 3.46Å; D66-H69 IonicContact OD1-ND1 2.76Å; D66-H69 PolarHBondContact OD1-ND1 3.46Å; D66-H69 VanDerWaalsContact OD1-ND1 3.15Å; D66-H69 IonicContact OD2-CE1 3.71Å; D66-H69 IonicContact OD2-CG 3.7Å; D66-H69 IonicContact OD2-ND1 3Å; D66-H69 PolarHBondContact OD2-ND1 3.47Å
70S97.4Very high97Very high0 Ų020.9 Ų20.90%011%0.111CC..EExtended strand (participates in β ladder)trans-104.8147.617368.90000111.5L31 Y53 A63 T81 H82L31-S70 VanDerWaalsContact CD1-CB 3.49Å; Y53-S70 VanDerWaalsContact CE1-OG 3.3Å; Y53-S70 WeakPolarHBondContact CE1-OG 3.42Å; Y53-S70 PolarHBondContact OH-OG 2.91Å; A63-S70 CarbonylContact O-C 3.59Å; A63-S70 WeakPolarHBondContact O-CA 3.4Å; S70-T81 CarbonylContact O-C 3.56Å; S70-T81 VanDerWaalsContact O-CA 3.31Å; S70-T81 WeakPolarHBondContact O-CA 3.3Å; S70-T81 PolarHBondContact O-OG1 2.82Å; S70-H82 PolarHBondContact N-O 2.91Å; S70-H82 PolarHBondContact O-N 3.49Å; S70-H82 PolarHBondContact OG-O 3.1Å
71W98.3Very high96.9Very high2 Ų221.5 Ų21.51%0.00812%0.115CC..EExtended strand (participates in β ladder)trans-126.6144173.6-7254.3000109.7C62 A63 L79 K80 T81 V92 V102 M111 W123 P125 P128C62-W71 CarbonylContact C-O 3.45Å; C62-W71 WeakPolarHBondContact CA-O 3.34Å; A63-W71 PolarHBondContact N-O 3.36Å; A63-W71 PolarHBondContact O-N 2.83Å; W71-L79 HydrophobicContact CE3-CD1 4.05Å; W71-L79 HydrophobicContact CE3-CD2 3.74Å; W71-L79 HydrophobicContact CE3-CG 3.86Å; W71-L79 HydrophobicContact CZ3-CD2 3.68Å; W71-L79 HydrophobicContact CZ3-CG 4.19Å; W71-K80 CarbonylContact C-O 3.49Å; W71-K80 VanDerWaalsContact CA-O 3.23Å; W71-K80 WeakPolarHBondContact CA-O 3.37Å; W71-T81 PolarHBondContact NE1-OG1 2.88Å; W71-T81 VanDerWaalsContact NE1-OG1 3.13Å; W71-V92 HydrophobicContact CE3-CG2 4.27Å; W71-V92 HydrophobicContact CH2-CB 4.33Å; W71-V92 HydrophobicContact CH2-CG1 3.74Å; W71-V92 HydrophobicContact CH2-CG2 3.9Å; W71-V92 HydrophobicContact CZ2-CG2 4.28Å; W71-V92 HydrophobicContact CZ3-CB 4.09Å; W71-V92 HydrophobicContact CZ3-CG1 3.71Å; W71-V92 HydrophobicContact CZ3-CG2 3.88Å; W71-V102 HydrophobicContact CB-CG1 4.06Å; W71-M111 HydrophobicContact CB-CE 3.76Å; W71-M111 HydrophobicContact CB-SD 4.32Å; W71-M111 HydrophobicContact CD2-CB 4.35Å; W71-M111 HydrophobicContact CD2-CE 4.02Å; W71-M111 HydrophobicContact CD2-CG 3.99Å; W71-M111 HydrophobicContact CE3-CB 3.95Å; W71-M111 HydrophobicContact CE3-CG 3.57Å; W71-M111 HydrophobicContact CG-CE 3.66Å; W71-M111 HydrophobicContact CG-CG 4.42Å; W71-M111 HydrophobicContact CH2-CB 4.39Å; W71-M111 HydrophobicContact CZ3-CB 3.95Å; W71-M111 HydrophobicContact CZ3-CG 4.03Å; W71-W123 HydrophobicContact CH2-CB 4.03Å; W71-W123 HydrophobicContact CZ3-CB 3.74Å; W71-W123 HydrophobicContact CZ3-CG 4.2Å; W71-P125 HydrophobicContact CH2-CB 4.36Å; W71-P125 HydrophobicContact CZ2-CB 3.72Å; W71-P128 HydrophobicContact CH2-CB 4.43Å
72S98.7Very high96.8Very high0 Ų021.2 Ų21.20%011%0.114CC..EExtended strand (participates in β ladder)trans-156.1151.6-167.440.40000112.4Y53 H55 K80Y53-S72 WeakPolarHBondContact CE2-OG 3.42Å; Y53-S72 PolarHBondContact OH-OG 2.61Å; H55-S72 PolarHBondContact NE2-OG 3.09Å; S72-K80 PolarHBondContact N-O 3.41Å; S72-K80 PolarHBondContact O-N 3.38Å
73G98.6Very high96.7Very high0 Ų022.8 Ų22.80%012%0.122CC..EExtended strand (participates in β ladder)trans-164.4156.4179.500000113.4V59 L60 D61 Q78V59-G73 WeakPolarHBondContact CG1-O 3.43Å; L60-G73 PolarHBondContact N-O 3.44Å; D61-G73 PolarHBondContact N-O 3.49Å; D61-G73 PolarHBondContact O-N 2.84Å; G73-Q78 WeakPolarHBondContact CA-O 3.16Å
74G98.5Very high96.5Very high0 Ų023.1 Ų23.10%012%0.123CC..EExtended strand (participates in β ladder)trans-161.9-144.9-173.800000115.2P58 D76 S77 P98 I99P58-G74 CarbonylContact O-C 3.58Å; P58-G74 VanDerWaalsContact O-CA 3.31Å; P58-G74 WeakPolarHBondContact O-CA 3.36Å; G74-D76 PolarHBondContact O-N 2.83Å; G74-S77 PolarHBondContact O-N 2.74Å; G74-S77 VanDerWaalsContact O-N 3.13Å; G74-P98 VanDerWaalsContact O-CA 3.31Å; G74-P98 WeakPolarHBondContact O-CA 3.49Å; G74-I99 PolarHBondContact O-N 2.96Å
75L98.8Very high96.3Very high55 Ų5528 Ų2829%0.28815%0.149SC..THydrogen-bonded Turntrans-68.1-20.4-176.9-65.2-171.2000113.7W35 A57 P58 L60 S77 P98 W116W35-L75 HydrophobicContact CH2-CD1 4.38Å; W35-L75 HydrophobicContact CZ3-CD1 3.89Å; A57-L75 HydrophobicContact CB-CB 3.89Å; P58-L75 HydrophobicContact CB-CD1 3.77Å; P58-L75 HydrophobicContact CB-CG 4.02Å; P58-L75 HydrophobicContact CG-CD1 3.84Å; P58-L75 PolarHBondContact O-N 2.75Å; L60-L75 HydrophobicContact CD1-CD2 3.85Å; L60-L75 HydrophobicContact CG-CD2 4.37Å; L75-S77 PolarHBondContact O-N 2.95Å; L75-P98 HydrophobicContact CD2-CB 3.76Å; L75-P98 HydrophobicContact CD2-CG 3.72Å; L75-W116 HydrophobicContact CD2-CH2 4.23Å; L75-W116 HydrophobicContact CD2-CZ3 3.84Å
76D98.3Very high96.4Very high26 Ų2629.5 Ų29.514%0.13916%0.163CC..THydrogen-bonded Turntrans-71.2-9.6172.763.31.6000113.1H55 T56 A57 G74 Q78H55-D76 WeakPolarHBondContact CB-OD2 3.35Å; H55-D76 IonicContact CE1-OD2 2.66Å; H55-D76 IonicContact CG-OD2 2.95Å; H55-D76 IonicContact ND1-OD1 3.68Å; H55-D76 IonicContact ND1-OD2 3.42Å; H55-D76 PolarHBondContact ND1-OD2 3.06Å; T56-D76 VanDerWaalsContact OG1-CB 3.23Å; T56-D76 WeakPolarHBondContact OG1-CB 3.44Å; A57-D76 HydrophobicContact CB-CB 3.99Å; G74-D76 PolarHBondContact O-N 2.83Å; D76-Q78 HydrophobicContact CB-CG 4.33Å; D76-Q78 PolarHBondContact O-N 2.82Å; D76-Q78 PolarHBondContact OD1-N 2.87Å
77S98.4Very high96.6Very high19 Ų1932.7 Ų32.713%0.13318%0.18CC..  trans61.616.3-177.3-42.90000113.9G74 L75 T94 H95 A97 P98G74-S77 PolarHBondContact O-N 2.74Å; G74-S77 VanDerWaalsContact O-N 3.13Å; L75-S77 PolarHBondContact O-N 2.95Å; S77-T94 CarbonylContact O-C 3.52Å; S77-T94 VanDerWaalsContact O-CA 3.31Å; S77-T94 WeakPolarHBondContact O-CA 3.25Å; S77-H95 WeakPolarHBondContact CB-O 3.44Å; S77-H95 PolarHBondContact O-N 2.89Å; S77-A97 WeakPolarHBondContact CB-O 3.43Å; S77-A97 WeakPolarHBondContact OG-CA 3.42Å; S77-A97 PolarHBondContact OG-O 2.87Å; S77-P98 VanDerWaalsContact OG-N 3.17Å
78Q98.1Very high96.8Very high49 Ų4936.1 Ų36.123%0.22919%0.19CC..EExtended strand (participates in β ladder)trans-97138177.7-59.1-174.23.400110.7G73 D76 I91 T94 I99G73-Q78 WeakPolarHBondContact CA-O 3.16Å; D76-Q78 HydrophobicContact CB-CG 4.33Å; D76-Q78 PolarHBondContact O-N 2.82Å; D76-Q78 PolarHBondContact OD1-N 2.87Å; Q78-I91 HydrophobicContact CB-CG2 4.46Å; Q78-T94 HydrophobicContact CG-CG2 4.36Å; Q78-I99 WeakPolarHBondContact O-CD1 3.48Å
79L98.4Very high96.9Very high0 Ų037.5 Ų37.50%020%0.196CC..EExtended strand (participates in β ladder)trans-96.9112.2167.4-175.658.8000108.5W71 V92 G93 I99 V102 T113 W123W71-L79 HydrophobicContact CE3-CD1 4.05Å; W71-L79 HydrophobicContact CE3-CD2 3.74Å; W71-L79 HydrophobicContact CE3-CG 3.86Å; W71-L79 HydrophobicContact CZ3-CD2 3.68Å; W71-L79 HydrophobicContact CZ3-CG 4.19Å; L79-V92 HydrophobicContact CD2-CB 4.5Å; L79-V92 HydrophobicContact CG-CB 4.41Å; L79-V92 PolarHBondContact O-N 3.34Å; L79-G93 PolarHBondContact N-O 3.4Å; L79-I99 HydrophobicContact CB-CD1 3.83Å; L79-I99 HydrophobicContact CD1-CD1 4.49Å; L79-V102 HydrophobicContact CD1-CG1 4.35Å; L79-V102 HydrophobicContact CD1-CG2 4.33Å; L79-T113 HydrophobicContact CD1-CG2 3.65Å; L79-T113 HydrophobicContact CD2-CG2 3.65Å; L79-T113 HydrophobicContact CG-CG2 4.23Å; L79-W123 HydrophobicContact CD2-CD2 3.53Å; L79-W123 HydrophobicContact CD2-CE3 4.2Å; L79-W123 HydrophobicContact CD2-CG 3.66Å; L79-W123 HydrophobicContact CD2-CZ2 3.92Å
80K97.8Very high96.8Very high16 Ų1638.7 Ų38.77%0.0721%0.208CC..EExtended strand (participates in β ladder)trans-100.8138.9178.5-175.3168.3-68.8-150.20109.5Y53 Q54 W71 S72 D89 T90Y53-K80 HydrophobicContact CD2-CD 3.94Å; Y53-K80 HydrophobicContact CE2-CD 3.91Å; Y53-K80 HydrophobicContact CE2-CG 4.43Å; Q54-K80 PolarHBondContact O-NZ 2.84Å; W71-K80 CarbonylContact C-O 3.49Å; W71-K80 VanDerWaalsContact CA-O 3.23Å; W71-K80 WeakPolarHBondContact CA-O 3.37Å; S72-K80 PolarHBondContact N-O 3.41Å; S72-K80 PolarHBondContact O-N 3.38Å; K80-D89 HydrophobicContact CD-CB 3.84Å; K80-D89 WeakPolarHBondContact CD-OD2 3.48Å; K80-D89 VanDerWaalsContact CE-OD2 3.25Å; K80-D89 WeakPolarHBondContact CE-OD2 3.46Å; K80-D89 HydrophobicContact CG-CB 4.01Å; K80-D89 IonicContact NZ-OD2 3.15Å; K80-D89 PolarHBondContact NZ-OD2 3.03Å; K80-T90 WeakPolarHBondContact CA-O 3.45Å
81T97.2Very high96.8Very high19 Ų1942.9 Ų42.912%0.11723%0.229CC..EExtended strand (participates in β ladder)trans-108.5150.8159.8-173.90000108.4S70 W71 D89 T90 V92S70-T81 CarbonylContact O-C 3.56Å; S70-T81 VanDerWaalsContact O-CA 3.31Å; S70-T81 WeakPolarHBondContact O-CA 3.3Å; S70-T81 PolarHBondContact O-OG1 2.82Å; W71-T81 PolarHBondContact NE1-OG1 2.88Å; W71-T81 VanDerWaalsContact NE1-OG1 3.13Å; T81-D89 CarbonylContact O-C 3.56Å; T81-D89 VanDerWaalsContact O-CA 3.3Å; T81-D89 WeakPolarHBondContact O-CA 3.42Å; T81-T90 PolarHBondContact N-O 3.33Å; T81-T90 PolarHBondContact O-N 2.8Å; T81-V92 HydrophobicContact CG2-CG2 3.49Å; T81-V92 VanDerWaalsContact CG2-CG2 3.49Å
82H96.9Very high96.7Very high2 Ų243.5 Ų43.51%0.00923%0.233CC..EExtended strand (participates in β ladder)trans-150.8129.2177.5177.393.4000111.8M51 Y53 S70 D87 Q88 D89M51-H82 PolarHBondContact SD-NE2 3.41Å; Y53-H82 HydrophobicContact CD1-CB 4.03Å; Y53-H82 AromaticContact CD1-CD2 3.31Å; Y53-H82 WeakPolarHBondContact CD1-CD2 3.46Å; Y53-H82 AromaticContact CD1-CE1 3.96Å; Y53-H82 AromaticContact CD1-CG 3.54Å; Y53-H82 AromaticContact CD1-ND1 3.94Å; Y53-H82 AromaticContact CD1-NE2 3.59Å; Y53-H82 HydrophobicContact CE1-CB 3.7Å; Y53-H82 AromaticContact CE1-CD2 3.48Å; Y53-H82 VanDerWaalsContact CE1-CD2 3.48Å; Y53-H82 WeakPolarHBondContact CE1-CD2 3.46Å; Y53-H82 AromaticContact CE1-CG 3.67Å; Y53-H82 HydrophobicContact CE2-CB 4.33Å; Y53-H82 HydrophobicContact CG-CB 4.46Å; S70-H82 PolarHBondContact N-O 2.91Å; S70-H82 PolarHBondContact O-N 3.49Å; S70-H82 PolarHBondContact OG-O 3.1Å; H82-D87 VanDerWaalsContact CE1-C 3.43Å; H82-D87 IonicContact CE1-OD1 3.26Å; H82-D87 PolarHBondContact CE1-OD1 2.87Å; H82-D87 VanDerWaalsContact CE1-OD1 3.26Å; H82-D87 IonicContact NE2-OD1 3.52Å; H82-Q88 VanDerWaalsContact CA-O 3.28Å; H82-Q88 WeakPolarHBondContact CA-O 3.02Å; H82-Q88 VanDerWaalsContact ND1-C 3.29Å; H82-Q88 PolarHBondContact ND1-O 2.96Å; H82-D89 HydrophobicContact CB-CB 4.06Å; H82-D89 PolarHBondContact ND1-N 3.15Å
83D95.8Very high96.6Very high32 Ų3244.4 Ų44.417%0.17124%0.242CC..EExtended strand (participates in β ladder)trans-83.8115.2177.8174.2-2.4000110.6N85 T86 D87 Q88D83-N85 PolarHBondContact O-N 2.94Å; D83-N85 WeakPolarHBondContact OD1-CB 3.19Å; D83-N85 PolarHBondContact OD1-N 3.2Å; D83-N85 PolarHBondContact OD1-ND2 3.44Å; D83-T86 WeakPolarHBondContact CB-OG1 3.09Å; D83-T86 PolarHBondContact O-N 3.03Å; D83-T86 PolarHBondContact OD1-N 2.93Å; D83-T86 WeakPolarHBondContact OD2-CB 3.45Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.3Å; D83-T86 PolarHBondContact OD2-OG1 3.35Å; D83-D87 PolarHBondContact O-N 3.08Å; D83-Q88 PolarHBondContact N-O 2.91Å
84L94.3Very high96.6Very high13 Ų1347.8 Ų47.87%0.06826%0.263CS..THydrogen-bonded Turntrans-75.1-4.9-174.6-54.1170.5000113.8L31 L41 M51 F64 T68L31-L84 HydrophobicContact CD2-CD2 4.46Å; L41-L84 HydrophobicContact CB-CD2 4.46Å; L41-L84 HydrophobicContact CD1-CD1 4.1Å; L41-L84 HydrophobicContact CD1-CD2 4.49Å; L41-L84 HydrophobicContact CD2-CB 4.22Å; L41-L84 HydrophobicContact CD2-CD1 4.27Å; L41-L84 HydrophobicContact CD2-CD2 4.16Å; L41-L84 HydrophobicContact CD2-CG 4.45Å; M51-L84 WeakPolarHBondContact CE-O 3.12Å; M51-L84 HydrophobicContact SD-CB 4.25Å; M51-L84 HydrophobicContact SD-CD2 3.74Å; F64-L84 HydrophobicContact CD1-CD1 4.14Å; F64-L84 HydrophobicContact CE1-CD1 3.68Å; T68-L84 VanDerWaalsContact O-CB 3.26Å; T68-L84 WeakPolarHBondContact O-CB 3.41Å; T68-L84 VanDerWaalsContact O-CG 3.31Å; T68-L84 WeakPolarHBondContact O-CG 3.4Å; T68-L84 PolarHBondContact O-N 3.45Å
85N92.9Very high96.6Very high114 Ų11448.2 Ų48.261%0.6127%0.265SS*.THydrogen-bonded Turntrans-99.9-37.6171.1-53.1-66.4000112.6T68 D83T68-N85 VanDerWaalsContact CB-ND2 3.31Å; T68-N85 WeakPolarHBondContact CB-ND2 3.36Å; T68-N85 WeakPolarHBondContact CG2-ND2 3.32Å; D83-N85 PolarHBondContact O-N 2.94Å; D83-N85 WeakPolarHBondContact OD1-CB 3.19Å; D83-N85 PolarHBondContact OD1-N 3.2Å; D83-N85 PolarHBondContact OD1-ND2 3.44Å
86T95.1Very high96.6Very high71 Ų7151.9 Ų51.944%0.43629%0.285SS..THydrogen-bonded Turntrans-100.1-7.6-173.564.10000114.4D83 Q88D83-T86 WeakPolarHBondContact CB-OG1 3.09Å; D83-T86 PolarHBondContact O-N 3.03Å; D83-T86 PolarHBondContact OD1-N 2.93Å; D83-T86 WeakPolarHBondContact OD2-CB 3.45Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.3Å; D83-T86 PolarHBondContact OD2-OG1 3.35Å; T86-Q88 VanDerWaalsContact C-N 3.27Å; T86-Q88 PolarHBondContact O-N 2.83Å
87D94.9Very high96.6Very high104 Ų10451.8 Ų51.856%0.55629%0.288SS*.THydrogen-bonded Turntrans59.735.2-177.9-158.525.2000112.6M51 H82 D83M51-D87 HydrophobicContact CE-CB 3.78Å; H82-D87 VanDerWaalsContact CE1-C 3.43Å; H82-D87 IonicContact CE1-OD1 3.26Å; H82-D87 PolarHBondContact CE1-OD1 2.87Å; H82-D87 VanDerWaalsContact CE1-OD1 3.26Å; H82-D87 IonicContact NE2-OD1 3.52Å; D83-D87 PolarHBondContact O-N 3.08Å
88Q95.3Very high96.6Very high132 Ų13252 Ų5262%0.61729%0.289SS*.EExtended strand (participates in β ladder)trans-110.3121.5-179.6-63.8-173.41600111H82 D83 T86H82-Q88 VanDerWaalsContact CA-O 3.28Å; H82-Q88 WeakPolarHBondContact CA-O 3.02Å; H82-Q88 VanDerWaalsContact ND1-C 3.29Å; H82-Q88 PolarHBondContact ND1-O 2.96Å; D83-Q88 PolarHBondContact N-O 2.91Å; T86-Q88 VanDerWaalsContact C-N 3.27Å; T86-Q88 PolarHBondContact O-N 2.83Å
89D94.9Very high96.7Very high75 Ų7549.7 Ų49.740%0.40128%0.278SS..EExtended strand (participates in β ladder)trans-96.5158.6168.171.2-45.2000113.3K80 T81 H82K80-D89 HydrophobicContact CD-CB 3.84Å; K80-D89 WeakPolarHBondContact CD-OD2 3.48Å; K80-D89 VanDerWaalsContact CE-OD2 3.25Å; K80-D89 WeakPolarHBondContact CE-OD2 3.46Å; K80-D89 HydrophobicContact CG-CB 4.01Å; K80-D89 IonicContact NZ-OD2 3.15Å; K80-D89 PolarHBondContact NZ-OD2 3.03Å; T81-D89 CarbonylContact O-C 3.56Å; T81-D89 VanDerWaalsContact O-CA 3.3Å; T81-D89 WeakPolarHBondContact O-CA 3.42Å; H82-D89 HydrophobicContact CB-CB 4.06Å; H82-D89 PolarHBondContact ND1-N 3.15Å
90T95.4Very high96.7Very high83 Ų8352.9 Ų52.951%0.50929%0.29SS..EExtended strand (participates in β ladder)trans-151137.4173.6-71.40000109.5K80 T81 V92K80-T90 WeakPolarHBondContact CA-O 3.45Å; T81-T90 PolarHBondContact N-O 3.33Å; T81-T90 PolarHBondContact O-N 2.8Å; T90-V92 PolarHBondContact O-N 2.84Å
91I97Very high96.7Very high88 Ų8852.4 Ų52.445%0.45129%0.288SS..EExtended strand (participates in β ladder)trans-78.8112.7172.1-60164.2000107.8Q78Q78-I91 HydrophobicContact CB-CG2 4.46Å
92V96.1Very high96.8Very high16 Ų1651.5 Ų51.510%0.09728%0.283CS..EExtended strand (participates in β ladder)trans-76.4-29.9178-179.30000111.4W71 L79 T81 T90 W123 P128W71-V92 HydrophobicContact CE3-CG2 4.27Å; W71-V92 HydrophobicContact CH2-CB 4.33Å; W71-V92 HydrophobicContact CH2-CG1 3.74Å; W71-V92 HydrophobicContact CH2-CG2 3.9Å; W71-V92 HydrophobicContact CZ2-CG2 4.28Å; W71-V92 HydrophobicContact CZ3-CB 4.09Å; W71-V92 HydrophobicContact CZ3-CG1 3.71Å; W71-V92 HydrophobicContact CZ3-CG2 3.88Å; L79-V92 HydrophobicContact CD2-CB 4.5Å; L79-V92 HydrophobicContact CG-CB 4.41Å; L79-V92 PolarHBondContact O-N 3.34Å; T81-V92 HydrophobicContact CG2-CG2 3.49Å; T81-V92 VanDerWaalsContact CG2-CG2 3.49Å; T90-V92 PolarHBondContact O-N 2.84Å; V92-W123 HydrophobicContact CG1-CD2 4.47Å; V92-W123 HydrophobicContact CG1-CE3 3.8Å; V92-W123 HydrophobicContact CG1-CZ3 4.36Å; V92-P128 HydrophobicContact CB-CB 4.32Å; V92-P128 HydrophobicContact CG1-CB 3.66Å; V92-P128 HydrophobicContact CG2-CB 3.94Å
93G96.9Very high96.8Very high18 Ų1852.8 Ų52.819%0.18629%0.289CS..EExtended strand (participates in β ladder)trans166.3-164.5176.900000112L79L79-G93 PolarHBondContact N-O 3.4Å
94T97.9Very high96.9Very high72 Ų7253.4 Ų53.444%0.44229%0.289SS..EExtended strand (participates in β ladder)trans-136.4165.4-173.457.30000112.8S77 Q78 R121S77-T94 CarbonylContact O-C 3.52Å; S77-T94 VanDerWaalsContact O-CA 3.31Å; S77-T94 WeakPolarHBondContact O-CA 3.25Å; Q78-T94 HydrophobicContact CG-CG2 4.36Å; T94-R121 PolarHBondContact O-NH1 2.85Å
95H98.6Very high97Very high8 Ų852.8 Ų52.84%0.03729%0.286CS..  trans-115.5164.6161.7-85.3-99.6000110.3S77 A97 I99 T113 S115 D117 S119 R121S77-H95 WeakPolarHBondContact CB-O 3.44Å; S77-H95 PolarHBondContact O-N 2.89Å; H95-A97 VanDerWaalsContact CB-O 3.26Å; H95-A97 WeakPolarHBondContact CB-O 3.37Å; H95-A97 PolarHBondContact O-N 3.04Å; H95-I99 HydrophobicContact CB-CG1 4.03Å; H95-T113 PolarHBondContact NE2-OG1 2.69Å; H95-S115 WeakPolarHBondContact ND1-CB 3.44Å; H95-D117 WeakPolarHBondContact CB-OD2 3.21Å; H95-D117 IonicContact CE1-OD2 2.74Å; H95-D117 IonicContact CG-OD2 3.4Å; H95-D117 IonicContact ND1-OD1 2.67Å; H95-D117 IonicContact ND1-OD2 3.94Å; H95-D117 PolarHBondContact ND1-OD2 2.77Å; H95-S119 PolarHBondContact CE1-OG 3.16Å; H95-S119 VanDerWaalsContact CE1-OG 3.26Å; H95-S119 PolarHBondContact ND1-OG 3.09Å; H95-S119 VanDerWaalsContact ND1-OG 3.15Å; H95-R121 WeakPolarHBondContact CE1-CD 3.22Å; H95-R121 VanDerWaalsContact CE1-CG 3.41Å; H95-R121 WeakPolarHBondContact CE1-CG 3.19Å; H95-R121 PolarHBondContact CE1-NE 2.91Å; H95-R121 PolarHBondContact ND1-NE 3.31Å; H95-R121 VanDerWaalsContact ND1-NE 3.15Å
96D98.5Very high97.1Very high132 Ų13251.3 Ų51.371%0.70628%0.282SS*.SBendtrans-85.32.1-179-51.4-63.5000112.8D117 R121D96-D117 HydrophobicContact CB-CB 4.04Å; D96-D117 PolarHBondContact N-OD2 2.83Å; D96-R121 IonicContact OD2-CZ 3.45Å; D96-R121 IonicContact OD2-NH2 3.9Å; D96-R121 PolarHBondContact OD2-NH2 3.06Å
97A98.7Very high97.1Very high24 Ų2452.6 Ų52.620%0.19828%0.284CS..SBendtrans-165172.5173.400000109.2S77 H95 I99 S115 W116 D117S77-A97 WeakPolarHBondContact CB-O 3.43Å; S77-A97 WeakPolarHBondContact OG-CA 3.42Å; S77-A97 PolarHBondContact OG-O 2.87Å; H95-A97 VanDerWaalsContact CB-O 3.26Å; H95-A97 WeakPolarHBondContact CB-O 3.37Å; H95-A97 PolarHBondContact O-N 3.04Å; A97-I99 PolarHBondContact O-N 2.91Å; A97-S115 PolarHBondContact O-OG 2.84Å; A97-W116 HydrophobicContact CB-CB 4.4Å; A97-D117 HydrophobicContact CB-CB 3.92Å
98P98.8Very high97.1Very high24 Ų2449.8 Ų49.816%0.15627%0.27CS..  trans-51.2135.6-169.8-35.639.2000116.5L60 G74 L75 S77 R100 S115 W116L60-P98 HydrophobicContact CD1-CB 4.44Å; G74-P98 VanDerWaalsContact O-CA 3.31Å; G74-P98 WeakPolarHBondContact O-CA 3.49Å; L75-P98 HydrophobicContact CD2-CB 3.76Å; L75-P98 HydrophobicContact CD2-CG 3.72Å; S77-P98 VanDerWaalsContact OG-N 3.17Å; P98-R100 PolarHBondContact O-N 2.86Å; P98-S115 VanDerWaalsContact O-CA 3.31Å; P98-S115 WeakPolarHBondContact O-CA 3.23Å; P98-S115 WeakPolarHBondContact O-CB 3.38Å; P98-S115 PolarHBondContact O-OG 2.67Å; P98-W116 HydrophobicContact CB-CD2 4.27Å; P98-W116 HydrophobicContact CB-CE3 3.71Å; P98-W116 HydrophobicContact CB-CZ3 4.08Å; P98-W116 HydrophobicContact CG-CE3 3.83Å; P98-W116 HydrophobicContact CG-CZ3 4.16Å; P98-W116 PolarHBondContact O-N 3.01Å
99I98.8Very high97.1Very high0 Ų045.9 Ų45.90%025%0.253CS..EExtended strand (participates in β ladder)trans-77116.6172.5-57.1-177.7000107.4L60 G74 Q78 L79 H95 A97 V102 T113L60-I99 WeakPolarHBondContact CB-O 3.27Å; G74-I99 PolarHBondContact O-N 2.96Å; Q78-I99 WeakPolarHBondContact O-CD1 3.48Å; L79-I99 HydrophobicContact CB-CD1 3.83Å; L79-I99 HydrophobicContact CD1-CD1 4.49Å; H95-I99 HydrophobicContact CB-CG1 4.03Å; A97-I99 PolarHBondContact O-N 2.91Å; I99-V102 HydrophobicContact CG2-CG2 3.86Å; I99-T113 HydrophobicContact CG2-CG2 4.25Å
100R98.8Very high97.2Very high68 Ų6842.8 Ų42.826%0.25724%0.237SC..EExtended strand (participates in β ladder)trans-95.8-27.8-177.417256.8-156.9121.8-14112.7L60 P98 G114 Y141L60-R100 PolarHBondContact O-NH1 2.95Å; P98-R100 PolarHBondContact O-N 2.86Å; R100-G114 PolarHBondContact N-O 2.78Å; R100-Y141 PolarHBondContact NE-O 2.77Å
101C98.3Very high97.3Very high5 Ų538.8 Ų38.83%0.03421%0.213CC..EExtended strand (participates in β ladder)trans-138.6144.5-179.6-58.90000111.6D61 T113 G114 T142 L143D61-C101 WeakPolarHBondContact OD2-CA 3.13Å; C101-T113 VanDerWaalsContact O-CA 3.32Å; C101-T113 WeakPolarHBondContact O-CA 3.1Å; C101-G114 PolarHBondContact N-O 3.04Å; C101-G114 VanDerWaalsContact N-O 3.12Å; C101-G114 PolarHBondContact O-N 3.19Å; C101-T142 VanDerWaalsContact SG-CA 3.52Å; C101-L143 HydrophobicContact CB-CB 4.13Å; C101-L143 HydrophobicContact CB-CD1 3.85Å; C101-L143 HydrophobicContact CB-CG 3.83Å
102V98.6Very high97.4Very high0 Ų034.6 Ų34.60%019%0.191CC..EExtended strand (participates in β ladder)trans-136.9118.3175.3-175.60000107.6D61 A63 W71 L79 I99 M111 T113D61-V102 HydrophobicContact CB-CB 4.4Å; D61-V102 HydrophobicContact CB-CG2 4.36Å; D61-V102 PolarHBondContact OD2-N 3Å; A63-V102 HydrophobicContact CB-CG1 4.12Å; W71-V102 HydrophobicContact CB-CG1 4.06Å; L79-V102 HydrophobicContact CD1-CG1 4.35Å; L79-V102 HydrophobicContact CD1-CG2 4.33Å; I99-V102 HydrophobicContact CG2-CG2 3.86Å; V102-M111 HydrophobicContact CG1-CG 4.28Å; V102-M111 HydrophobicContact CG1-SD 3.65Å; V102-T113 HydrophobicContact CG2-CG2 4.3Å
103E98Very high97.5Very high30 Ų3033.9 Ų33.914%0.1419%0.187CC..EExtended strand (participates in β ladder)trans-148.2130.5-173.6-166.2166.2161.200112.1V112 S144 V145 R186E103-V112 PolarHBondContact N-O 3.34Å; E103-V112 WeakPolarHBondContact O-CB 3.22Å; E103-V112 PolarHBondContact O-N 2.75Å; E103-S144 WeakPolarHBondContact OE1-CA 3.3Å; E103-S144 PolarHBondContact OE1-OG 3.31Å; E103-S144 WeakPolarHBondContact OE2-CA 3.36Å; E103-V145 HydrophobicContact CG-CG2 4.11Å; E103-V145 PolarHBondContact OE1-N 3.28Å; E103-R186 IonicContact OE2-NH1 2.69Å
104Y97.3Very high97.6Very high45 Ų4533 Ų3318%0.17618%0.178CC..EExtended strand (participates in β ladder)trans-91135.7-178.8179.4-129.6000111.9F64 Y65 P106 N109 V110 M111F64-Y104 WeakPolarHBondContact O-CB 3.27Å; Y65-Y104 HydrophobicContact CD2-CD1 4.49Å; Y65-Y104 AromaticContact CD2-CD2 3.93Å; Y65-Y104 HydrophobicContact CD2-CD2 3.93Å; Y65-Y104 HydrophobicContact CD2-CE1 4.07Å; Y65-Y104 AromaticContact CD2-CE2 3.49Å; Y65-Y104 HydrophobicContact CD2-CE2 3.49Å; Y65-Y104 VanDerWaalsContact CD2-CE2 3.49Å; Y65-Y104 HydrophobicContact CD2-CG 4.43Å; Y65-Y104 AromaticContact CD2-CZ 3.56Å; Y65-Y104 HydrophobicContact CE2-CE1 4.47Å; Y65-Y104 AromaticContact CE2-CE2 3.79Å; Y65-Y104 HydrophobicContact CE2-CE2 3.79Å; Y65-Y104 AromaticContact CE2-CZ 3.68Å; Y65-Y104 WeakPolarHBondContact CE2-OH 3.48Å; Y65-Y104 WeakPolarHBondContact O-CD1 3.32Å; Y65-Y104 WeakPolarHBondContact O-CE1 3.3Å; Y104-P106 HydrophobicContact CD1-CB 4.35Å; Y104-P106 HydrophobicContact CE1-CB 3.73Å; Y104-N109 PolarHBondContact OH-OD1 3.35Å; Y104-V110 VanDerWaalsContact CD2-O 3.32Å; Y104-V110 WeakPolarHBondContact CD2-O 3.49Å; Y104-M111 HydrophobicContact CD2-CE 4.25Å; Y104-M111 HydrophobicContact CG-CE 4.28Å
105C96.9Very high97.6Very high0 Ų029.6 Ų29.60%016%0.157CC..EExtended strand (participates in β ladder)trans-104.8105.1168.4174.50000109.9V108 N109 V110 V145 G147 L164C105-V108 PolarHBondContact SG-N 3.26Å; C105-N109 WeakPolarHBondContact O-CA 3.41Å; C105-N109 PolarHBondContact O-N 3.44Å; C105-V110 HydrophobicContact CB-CG1 3.87Å; C105-V110 PolarHBondContact N-O 3.16Å; C105-V110 PolarHBondContact O-N 3.37Å; C105-V110 VanDerWaalsContact O-N 3.16Å; C105-V145 HydrophobicContact CB-CG1 3.79Å; C105-V145 HydrophobicContact CB-CG2 4.23Å; C105-G147 PolarHBondContact SG-O 3.01Å; C105-L164 HydrophobicContact CB-CD1 3.65Å; C105-L164 VanDerWaalsContact SG-CD1 3.53Å
106P94.1Very high97.6Very high82 Ų8232.5 Ų32.553%0.53217%0.168SC..THydrogen-bonded Turntrans-71.2-30.6178.826.1-30.6000113.2Y104 V108 N109Y104-P106 HydrophobicContact CD1-CB 4.35Å; Y104-P106 HydrophobicContact CE1-CB 3.73Å; P106-V108 VanDerWaalsContact C-N 3.27Å; P106-V108 PolarHBondContact O-N 3.06Å; P106-N109 PolarHBondContact O-N 2.84Å
107E94.5Very high97.6Very high99 Ų9927.7 Ų27.746%0.46314%0.142SC..THydrogen-bonded Turntrans-69.2-21.2179.5-69.889.8157.600114.6K191E107-K191 VanDerWaalsContact OE1-CE 3.28Å; E107-K191 WeakPolarHBondContact OE1-CE 3.23Å; E107-K191 IonicContact OE1-NZ 3.64Å; E107-K191 PolarHBondContact OE1-NZ 3.21Å
108V95.5Very high97.6Very high45 Ų4533.4 Ų33.427%0.27316%0.158SC..THydrogen-bonded Turntrans-116.7-1.4177.5-174.20000111.4C105 P106 V110 L164 R165C105-V108 PolarHBondContact SG-N 3.26Å; P106-V108 VanDerWaalsContact C-N 3.27Å; P106-V108 PolarHBondContact O-N 3.06Å; V108-V110 HydrophobicContact CB-CG1 3.97Å; V108-V110 HydrophobicContact CG1-CG1 3.98Å; V108-V110 PolarHBondContact O-N 3.48Å; V108-L164 HydrophobicContact CB-CB 4.32Å; V108-L164 HydrophobicContact CG1-CB 4.25Å; V108-L164 HydrophobicContact CG2-CB 3.99Å; V108-R165 HydrophobicContact CG2-CG 4.04Å
109N95.4Very high97.6Very high49 Ų4932.6 Ų32.626%0.26215%0.153SC..THydrogen-bonded Turntrans5053.4-177-165.995.7000112.1Y104 C105 P106 P125Y104-N109 PolarHBondContact OH-OD1 3.35Å; C105-N109 WeakPolarHBondContact O-CA 3.41Å; C105-N109 PolarHBondContact O-N 3.44Å; P106-N109 PolarHBondContact O-N 2.84Å; N109-P125 WeakPolarHBondContact O-CD 3.37Å
110V96.8Very high97.6Very high10 Ų1032.6 Ų32.66%0.06115%0.153CC..EExtended strand (participates in β ladder)trans-138.1135.3-175.267.80000111.2Y104 C105 V108 V112 L122 W123 L164Y104-V110 VanDerWaalsContact CD2-O 3.32Å; Y104-V110 WeakPolarHBondContact CD2-O 3.49Å; C105-V110 HydrophobicContact CB-CG1 3.87Å; C105-V110 PolarHBondContact N-O 3.16Å; C105-V110 PolarHBondContact O-N 3.37Å; C105-V110 VanDerWaalsContact O-N 3.16Å; V108-V110 HydrophobicContact CB-CG1 3.97Å; V108-V110 HydrophobicContact CG1-CG1 3.98Å; V108-V110 PolarHBondContact O-N 3.48Å; V110-V112 HydrophobicContact CG1-CG2 4.47Å; V110-L122 HydrophobicContact CG2-CB 3.83Å; V110-L122 HydrophobicContact CG2-CD1 4.43Å; V110-L122 HydrophobicContact CG2-CD2 4.09Å; V110-L122 HydrophobicContact CG2-CG 4.34Å; V110-W123 WeakPolarHBondContact CG2-O 3.46Å; V110-L164 HydrophobicContact CG1-CD1 4.49Å; V110-L164 HydrophobicContact CG1-CD2 4.49Å
111M97.9Very high97.6Very high0 Ų030.5 Ų30.50%015%0.145CC..EExtended strand (participates in β ladder)trans-85.3134.3168.8-17462.862.100109.2A63 W71 V102 Y104 W123A63-M111 HydrophobicContact CB-CE 4.26Å; A63-M111 HydrophobicContact CB-SD 4.26Å; W71-M111 HydrophobicContact CB-CE 3.76Å; W71-M111 HydrophobicContact CB-SD 4.32Å; W71-M111 HydrophobicContact CD2-CB 4.35Å; W71-M111 HydrophobicContact CD2-CE 4.02Å; W71-M111 HydrophobicContact CD2-CG 3.99Å; W71-M111 HydrophobicContact CE3-CB 3.95Å; W71-M111 HydrophobicContact CE3-CG 3.57Å; W71-M111 HydrophobicContact CG-CE 3.66Å; W71-M111 HydrophobicContact CG-CG 4.42Å; W71-M111 HydrophobicContact CH2-CB 4.39Å; W71-M111 HydrophobicContact CZ3-CB 3.95Å; W71-M111 HydrophobicContact CZ3-CG 4.03Å; V102-M111 HydrophobicContact CG1-CG 4.28Å; V102-M111 HydrophobicContact CG1-SD 3.65Å; Y104-M111 HydrophobicContact CD2-CE 4.25Å; Y104-M111 HydrophobicContact CG-CE 4.28Å; M111-W123 HydrophobicContact CB-CB 4.34Å; M111-W123 PolarHBondContact N-O 2.67Å; M111-W123 PolarHBondContact O-N 3.11Å
112V98.4Very high97.6Very high0 Ų030.9 Ų30.90%015%0.147CC..EExtended strand (participates in β ladder)trans-113.1128.3179.8-168.60000109.3E103 V110 V120 L122 L143 V145 L150 L164E103-V112 PolarHBondContact N-O 3.34Å; E103-V112 WeakPolarHBondContact O-CB 3.22Å; E103-V112 PolarHBondContact O-N 2.75Å; V110-V112 HydrophobicContact CG1-CG2 4.47Å; V112-V120 HydrophobicContact CG1-CG1 3.72Å; V112-L122 HydrophobicContact CB-CD2 4.25Å; V112-L122 HydrophobicContact CG1-CD2 3.99Å; V112-L122 HydrophobicContact CG2-CD2 3.78Å; V112-L143 HydrophobicContact CG1-CD1 3.86Å; V112-V145 HydrophobicContact CG2-CG2 4.46Å; V112-L150 HydrophobicContact CB-CD1 4.49Å; V112-L150 HydrophobicContact CG1-CD1 3.85Å; V112-L150 HydrophobicContact CG1-CD2 3.62Å; V112-L150 HydrophobicContact CG1-CG 4.39Å; V112-L150 HydrophobicContact CG2-CD1 4.45Å; V112-L164 HydrophobicContact CG2-CD1 4.47Å; V112-L164 HydrophobicContact CG2-CD2 4.04Å
113T98.8Very high97.6Very high0 Ų031.1 Ų31.10%015%0.148CC..EExtended strand (participates in β ladder)trans-117.3147.6170.756.80000111.8L79 H95 I99 C101 V102 V120 R121 W123L79-T113 HydrophobicContact CD1-CG2 3.65Å; L79-T113 HydrophobicContact CD2-CG2 3.65Å; L79-T113 HydrophobicContact CG-CG2 4.23Å; H95-T113 PolarHBondContact NE2-OG1 2.69Å; I99-T113 HydrophobicContact CG2-CG2 4.25Å; C101-T113 VanDerWaalsContact O-CA 3.32Å; C101-T113 WeakPolarHBondContact O-CA 3.1Å; V102-T113 HydrophobicContact CG2-CG2 4.3Å; T113-V120 CarbonylContact O-C 3.54Å; T113-V120 VanDerWaalsContact O-CA 3.23Å; T113-V120 WeakPolarHBondContact O-CA 3.25Å; T113-R121 PolarHBondContact N-O 2.81Å; T113-R121 PolarHBondContact O-N 2.89Å; T113-R121 PolarHBondContact OG1-O 2.84Å; T113-W123 PolarHBondContact OG1-NE1 3.28Å
114G98.8Very high97.4Very high0 Ų031 Ų310%015%0.148CC..EExtended strand (participates in β ladder)trans-130.8129.6176.100000110.9R100 C101R100-G114 PolarHBondContact N-O 2.78Å; C101-G114 PolarHBondContact N-O 3.04Å; C101-G114 VanDerWaalsContact N-O 3.12Å; C101-G114 PolarHBondContact O-N 3.19Å
115S98.8Very high97.1Very high0 Ų029.4 Ų29.40%014%0.144CC..EExtended strand (participates in β ladder)trans-125.3162.4-171.4165.30000113.9H95 A97 P98 D117 R118 S119 V140H95-S115 WeakPolarHBondContact ND1-CB 3.44Å; A97-S115 PolarHBondContact O-OG 2.84Å; P98-S115 VanDerWaalsContact O-CA 3.31Å; P98-S115 WeakPolarHBondContact O-CA 3.23Å; P98-S115 WeakPolarHBondContact O-CB 3.38Å; P98-S115 PolarHBondContact O-OG 2.67Å; S115-D117 WeakPolarHBondContact CB-OD1 3.46Å; S115-D117 PolarHBondContact O-N 3.06Å; S115-D117 PolarHBondContact OG-N 2.78Å; S115-D117 PolarHBondContact OG-OD1 3.13Å; S115-R118 PolarHBondContact O-N 2.81Å; S115-S119 PolarHBondContact N-O 3.17Å; S115-S119 VanDerWaalsContact N-O 3.13Å; S115-V140 PolarHBondContact O-N 3.11Å; S115-V140 VanDerWaalsContact O-N 3.08Å
116W98.8Very high96.8Very high70 Ų7037.8 Ų37.827%0.26518%0.175SC..THydrogen-bonded Turntrans-72-4.2167.6-64.9-10.4000114L60 L75 A97 P98 R118 K139 V140 Y141L60-W116 HydrophobicContact CD1-CH2 4.04Å; L60-W116 HydrophobicContact CD1-CZ2 4.16Å; L75-W116 HydrophobicContact CD2-CH2 4.23Å; L75-W116 HydrophobicContact CD2-CZ3 3.84Å; A97-W116 HydrophobicContact CB-CB 4.4Å; P98-W116 HydrophobicContact CB-CD2 4.27Å; P98-W116 HydrophobicContact CB-CE3 3.71Å; P98-W116 HydrophobicContact CB-CZ3 4.08Å; P98-W116 HydrophobicContact CG-CE3 3.83Å; P98-W116 HydrophobicContact CG-CZ3 4.16Å; P98-W116 PolarHBondContact O-N 3.01Å; W116-R118 PolarHBondContact O-N 3.42Å; W116-K139 HydrophobicContact CB-CB 4.46Å; W116-K139 HydrophobicContact CB-CD 3.85Å; W116-K139 HydrophobicContact CB-CG 4.22Å; W116-K139 HydrophobicContact CG-CB 4.44Å; W116-K139 HydrophobicContact CG-CD 3.97Å; W116-V140 VanDerWaalsContact CD1-O 3.24Å; W116-V140 PolarHBondContact NE1-O 2.88Å; W116-Y141 AromaticContact NE1-CD1 3.93Å
117D98.6Very high96.6Very high31 Ų3138.2 Ų38.217%0.16618%0.176CC..THydrogen-bonded Turntrans-70.2-11168.469.33000112.5H95 D96 A97 S115 S119 R121H95-D117 WeakPolarHBondContact CB-OD2 3.21Å; H95-D117 IonicContact CE1-OD2 2.74Å; H95-D117 IonicContact CG-OD2 3.4Å; H95-D117 IonicContact ND1-OD1 2.67Å; H95-D117 IonicContact ND1-OD2 3.94Å; H95-D117 PolarHBondContact ND1-OD2 2.77Å; D96-D117 HydrophobicContact CB-CB 4.04Å; D96-D117 PolarHBondContact N-OD2 2.83Å; A97-D117 HydrophobicContact CB-CB 3.92Å; S115-D117 WeakPolarHBondContact CB-OD1 3.46Å; S115-D117 PolarHBondContact O-N 3.06Å; S115-D117 PolarHBondContact OG-N 2.78Å; S115-D117 PolarHBondContact OG-OD1 3.13Å; D117-S119 WeakPolarHBondContact OD1-CA 3.34Å; D117-S119 VanDerWaalsContact OD1-CB 3.3Å; D117-S119 WeakPolarHBondContact OD1-CB 3.37Å; D117-S119 PolarHBondContact OD1-N 3.45Å; D117-S119 PolarHBondContact OD1-OG 3.46Å; D117-S119 PolarHBondContact OD2-OG 2.89Å; D117-R121 IonicContact OD2-CZ 3.89Å; D117-R121 IonicContact OD2-NE 2.78Å; D117-R121 IonicContact OD2-NH2 3.17Å; D117-R121 PolarHBondContact OD2-NH2 3.05Å
118R98.6Very high96Very high143 Ų14336.6 Ų36.654%0.5417%0.174SC..SBendtrans7628.9-174.1-48.7173.8-90.1-169.3-9.2113.3S115 W116 Q136 K139S115-R118 PolarHBondContact O-N 2.81Å; W116-R118 PolarHBondContact O-N 3.42Å; R118-Q136 WeakPolarHBondContact O-CA 3.31Å; R118-Q136 WeakPolarHBondContact O-CB 3.49Å; R118-Q136 PolarHBondContact O-N 2.71Å; R118-K139 HydrophobicContact CG-CG 4.45Å
119S98.5Very high95.8Very high7 Ų737.3 Ų37.35%0.04918%0.181CC..EExtended strand (participates in β ladder)trans-116153.3169.174.20000112.4H95 S115 D117 R121 F134H95-S119 PolarHBondContact CE1-OG 3.16Å; H95-S119 VanDerWaalsContact CE1-OG 3.26Å; H95-S119 PolarHBondContact ND1-OG 3.09Å; H95-S119 VanDerWaalsContact ND1-OG 3.15Å; S115-S119 PolarHBondContact N-O 3.17Å; S115-S119 VanDerWaalsContact N-O 3.13Å; D117-S119 WeakPolarHBondContact OD1-CA 3.34Å; D117-S119 VanDerWaalsContact OD1-CB 3.3Å; D117-S119 WeakPolarHBondContact OD1-CB 3.37Å; D117-S119 PolarHBondContact OD1-N 3.45Å; D117-S119 PolarHBondContact OD1-OG 3.46Å; D117-S119 PolarHBondContact OD2-OG 2.89Å; S119-R121 PolarHBondContact OG-NE 3.02Å; S119-F134 WeakPolarHBondContact CA-O 3.39Å
120V98.7Very high95.8Very high0 Ų038 Ų380%019%0.185CC..EExtended strand (participates in β ladder)trans-104.3135153.2164.70000106.8V112 T113 F134 Q136 V140 L143 L150 V152V112-V120 HydrophobicContact CG1-CG1 3.72Å; T113-V120 CarbonylContact O-C 3.54Å; T113-V120 VanDerWaalsContact O-CA 3.23Å; T113-V120 WeakPolarHBondContact O-CA 3.25Å; V120-F134 PolarHBondContact N-O 2.99Å; V120-F134 PolarHBondContact O-N 3.4Å; V120-Q136 HydrophobicContact CG2-CG 3.91Å; V120-V140 HydrophobicContact CG2-CG2 4.2Å; V120-L143 HydrophobicContact CG2-CD2 4.15Å; V120-L150 HydrophobicContact CG1-CD2 3.74Å; V120-V152 HydrophobicContact CG2-CG1 4.21Å; V120-V152 HydrophobicContact CG2-CG2 4.01Å
121R98.6Very high95.7Very high25 Ų2540.7 Ų40.79%0.09421%0.207CC..EExtended strand (participates in β ladder)trans-117.9142.6173.3-62.7178.7-161.2-154.6-3.5109.7T94 H95 D96 T113 D117 S119 W123 G132 T133T94-R121 PolarHBondContact O-NH1 2.85Å; H95-R121 WeakPolarHBondContact CE1-CD 3.22Å; H95-R121 VanDerWaalsContact CE1-CG 3.41Å; H95-R121 WeakPolarHBondContact CE1-CG 3.19Å; H95-R121 PolarHBondContact CE1-NE 2.91Å; H95-R121 PolarHBondContact ND1-NE 3.31Å; H95-R121 VanDerWaalsContact ND1-NE 3.15Å; D96-R121 IonicContact OD2-CZ 3.45Å; D96-R121 IonicContact OD2-NH2 3.9Å; D96-R121 PolarHBondContact OD2-NH2 3.06Å; T113-R121 PolarHBondContact N-O 2.81Å; T113-R121 PolarHBondContact O-N 2.89Å; T113-R121 PolarHBondContact OG1-O 2.84Å; D117-R121 IonicContact OD2-CZ 3.89Å; D117-R121 IonicContact OD2-NE 2.78Å; D117-R121 IonicContact OD2-NH2 3.17Å; D117-R121 PolarHBondContact OD2-NH2 3.05Å; S119-R121 PolarHBondContact OG-NE 3.02Å; R121-W123 HydrophobicContact CB-CZ2 3.71Å; R121-W123 HydrophobicContact CG-CZ2 4.33Å; R121-G132 WeakPolarHBondContact CA-O 3.36Å; R121-T133 HydrophobicContact CG-CG2 3.89Å
122L98.1Very high95.7Very high13 Ų1341.4 Ų41.47%0.06822%0.215CC..EExtended strand (participates in β ladder)trans-106141.3174.2-66-170.3000109.3V110 V112 N130 A131 G132 F134 L164 M167V110-L122 HydrophobicContact CG2-CB 3.83Å; V110-L122 HydrophobicContact CG2-CD1 4.43Å; V110-L122 HydrophobicContact CG2-CD2 4.09Å; V110-L122 HydrophobicContact CG2-CG 4.34Å; V112-L122 HydrophobicContact CB-CD2 4.25Å; V112-L122 HydrophobicContact CG1-CD2 3.99Å; V112-L122 HydrophobicContact CG2-CD2 3.78Å; L122-N130 CarbonylContact O-C 3.22Å; L122-N130 WeakPolarHBondContact O-CA 3.47Å; L122-A131 HydrophobicContact CB-CB 4.32Å; L122-A131 PolarHBondContact O-N 3.19Å; L122-G132 PolarHBondContact N-O 3.13Å; L122-F134 HydrophobicContact CD1-CE2 3.86Å; L122-F134 HydrophobicContact CG-CD2 4.34Å; L122-F134 HydrophobicContact CG-CE2 3.9Å; L122-L164 HydrophobicContact CD1-CD2 4.28Å; L122-L164 HydrophobicContact CD2-CD2 3.68Å; L122-M167 HydrophobicContact CD1-CG 3.79Å
123W97.8Very high95.6Very high5 Ų544.5 Ų44.52%0.01923%0.234CC..EExtended strand (participates in β ladder)trans-135.1128.9-177.8-44.581.1000110.5W71 L79 V92 V110 M111 T113 R121 P125 C129 N130W71-W123 HydrophobicContact CH2-CB 4.03Å; W71-W123 HydrophobicContact CZ3-CB 3.74Å; W71-W123 HydrophobicContact CZ3-CG 4.2Å; L79-W123 HydrophobicContact CD2-CD2 3.53Å; L79-W123 HydrophobicContact CD2-CE3 4.2Å; L79-W123 HydrophobicContact CD2-CG 3.66Å; L79-W123 HydrophobicContact CD2-CZ2 3.92Å; V92-W123 HydrophobicContact CG1-CD2 4.47Å; V92-W123 HydrophobicContact CG1-CE3 3.8Å; V92-W123 HydrophobicContact CG1-CZ3 4.36Å; V110-W123 WeakPolarHBondContact CG2-O 3.46Å; M111-W123 HydrophobicContact CB-CB 4.34Å; M111-W123 PolarHBondContact N-O 2.67Å; M111-W123 PolarHBondContact O-N 3.11Å; T113-W123 PolarHBondContact OG1-NE1 3.28Å; R121-W123 HydrophobicContact CB-CZ2 3.71Å; R121-W123 HydrophobicContact CG-CZ2 4.33Å; W123-P125 WeakPolarHBondContact O-CD 3.38Å; W123-C129 WeakPolarHBondContact CA-O 3.35Å; W123-N130 HydrophobicContact CE3-CB 3.88Å; W123-N130 HydrophobicContact CH2-CB 4.23Å; W123-N130 HydrophobicContact CZ3-CB 3.69Å
124D94.4Very high95.6Very high27 Ų2746.5 Ų46.514%0.14424%0.243CC..EExtended strand (participates in β ladder)trans-79.3117.1173.8-168.8-38000108.8R126 T127 P128 C129D124-R126 VanDerWaalsContact C-N 3.26Å; D124-R126 PolarHBondContact O-N 2.8Å; D124-R126 VanDerWaalsContact OD1-CB 3.27Å; D124-R126 WeakPolarHBondContact OD1-CB 3.26Å; D124-R126 WeakPolarHBondContact OD1-CG 3.49Å; D124-R126 IonicContact OD1-CZ 3.59Å; D124-R126 PolarHBondContact OD1-N 2.94Å; D124-R126 IonicContact OD1-NE 2.77Å; D124-R126 PolarHBondContact OD1-NE 2.67Å; D124-R126 IonicContact OD1-NH2 3.92Å; D124-R126 IonicContact OD2-CZ 3.52Å; D124-R126 IonicContact OD2-NE 3.72Å; D124-R126 PolarHBondContact OD2-NE 3.15Å; D124-R126 IonicContact OD2-NH2 3.51Å; D124-R126 PolarHBondContact OD2-NH2 3.23Å; D124-T127 CarbonylContact O-C 3.5Å; D124-T127 VanDerWaalsContact O-O 3.1Å; D124-P128 VanDerWaalsContact O-CA 3.25Å; D124-P128 WeakPolarHBondContact O-CA 3.31Å; D124-C129 PolarHBondContact N-O 2.71Å
125P92Very high95.6Very high12 Ų1252.1 Ų52.18%0.07828%0.277CS..THydrogen-bonded Turntrans-76.5-12.4-176.231.9-35.3000113.6Y65 W71 N109 W123Y65-P125 HydrophobicContact CD1-CB 3.94Å; Y65-P125 HydrophobicContact CD2-CB 3.62Å; Y65-P125 HydrophobicContact CD2-CG 3.6Å; Y65-P125 HydrophobicContact CE1-CB 3.85Å; Y65-P125 HydrophobicContact CE1-CG 4.3Å; Y65-P125 HydrophobicContact CE2-CB 3.53Å; Y65-P125 HydrophobicContact CE2-CG 3.16Å; Y65-P125 HydrophobicContact CG-CB 3.84Å; Y65-P125 HydrophobicContact CG-CG 4.33Å; W71-P125 HydrophobicContact CH2-CB 4.36Å; W71-P125 HydrophobicContact CZ2-CB 3.72Å; N109-P125 WeakPolarHBondContact O-CD 3.37Å; W123-P125 WeakPolarHBondContact O-CD 3.38Å
126R89.7Confident95.5Very high176 Ų17652.3 Ų52.366%0.66428%0.278SS*.THydrogen-bonded Turntrans-82.9-31179.3-51.7167.4-63.6171.53.3111.7D124D124-R126 VanDerWaalsContact C-N 3.26Å; D124-R126 PolarHBondContact O-N 2.8Å; D124-R126 VanDerWaalsContact OD1-CB 3.27Å; D124-R126 WeakPolarHBondContact OD1-CB 3.26Å; D124-R126 WeakPolarHBondContact OD1-CG 3.49Å; D124-R126 IonicContact OD1-CZ 3.59Å; D124-R126 PolarHBondContact OD1-N 2.94Å; D124-R126 IonicContact OD1-NE 2.77Å; D124-R126 PolarHBondContact OD1-NE 2.67Å; D124-R126 IonicContact OD1-NH2 3.92Å; D124-R126 IonicContact OD2-CZ 3.52Å; D124-R126 IonicContact OD2-NE 3.72Å; D124-R126 PolarHBondContact OD2-NE 3.15Å; D124-R126 IonicContact OD2-NH2 3.51Å; D124-R126 PolarHBondContact OD2-NH2 3.23Å
127T89.1Confident95.5Very high91 Ų9151.4 Ų51.456%0.55828%0.281SS*.THydrogen-bonded Turntrans-132.981.8172.553.10000107.2D124 C129D124-T127 CarbonylContact O-C 3.5Å; D124-T127 VanDerWaalsContact O-O 3.1Å; T127-C129 WeakPolarHBondContact O-CB 3.41Å; T127-C129 PolarHBondContact O-N 3.26Å; T127-C129 PolarHBondContact O-SG 2.82Å
128P83.4Confident95.4Very high65 Ų6551.9 Ų51.942%0.42228%0.283SS..THydrogen-bonded Turntrans-52.492.9-166.8-30.337.3000114.2W71 V92 D124W71-P128 HydrophobicContact CH2-CB 4.43Å; V92-P128 HydrophobicContact CB-CB 4.32Å; V92-P128 HydrophobicContact CG1-CB 3.66Å; V92-P128 HydrophobicContact CG2-CB 3.94Å; D124-P128 VanDerWaalsContact O-CA 3.25Å; D124-P128 WeakPolarHBondContact O-CA 3.31Å
129C90.3Very high95.4Very high60 Ų6049.7 Ų49.741%0.40528%0.278SS..EExtended strand (participates in β ladder)trans-154.4160.7-174.379.20000111.2W123 D124 T127 A131W123-C129 WeakPolarHBondContact CA-O 3.35Å; D124-C129 PolarHBondContact N-O 2.71Å; T127-C129 WeakPolarHBondContact O-CB 3.41Å; T127-C129 PolarHBondContact O-N 3.26Å; T127-C129 PolarHBondContact O-SG 2.82Å; C129-A131 PolarHBondContact O-N 3.15Å
130N96.1Very high95.4Very high64 Ų6449.3 Ų49.334%0.34228%0.275SS..EExtended strand (participates in β ladder)trans-76.2107.8178.6-173.7-21.8000110.3L122 W123 G132 T133L122-N130 CarbonylContact O-C 3.22Å; L122-N130 WeakPolarHBondContact O-CA 3.47Å; W123-N130 HydrophobicContact CE3-CB 3.88Å; W123-N130 HydrophobicContact CH2-CB 4.23Å; W123-N130 HydrophobicContact CZ3-CB 3.69Å; N130-G132 WeakPolarHBondContact OD1-CA 3.3Å; N130-G132 PolarHBondContact OD1-N 3.28Å; N130-G132 PolarHBondContact OD1-O 2.92Å; N130-T133 PolarHBondContact ND2-OG1 2.96Å; N130-T133 PolarHBondContact OD1-OG1 2.98Å
131A94.9Very high95.4Very high65 Ų6552 Ų5254%0.53729%0.286SS..EExtended strand (participates in β ladder)trans-83-10.7178.500000113.3L122 C129L122-A131 HydrophobicContact CB-CB 4.32Å; L122-A131 PolarHBondContact O-N 3.19Å; C129-A131 PolarHBondContact O-N 3.15Å
132G96.3Very high95.4Very high15 Ų1551.1 Ų51.116%0.15528%0.283CS..EExtended strand (participates in β ladder)trans167.5143.617600000113.4R121 L122 N130 F134R121-G132 WeakPolarHBondContact CA-O 3.36Å; L122-G132 PolarHBondContact N-O 3.13Å; N130-G132 WeakPolarHBondContact OD1-CA 3.3Å; N130-G132 PolarHBondContact OD1-N 3.28Å; N130-G132 PolarHBondContact OD1-O 2.92Å; G132-F134 WeakPolarHBondContact O-CE2 3.49Å
133T97.9Very high95.4Very high65 Ų6550.5 Ų50.540%0.39928%0.28SS..EExtended strand (participates in β ladder)trans-121.7123.9-179-60.80000110.2R121 N130R121-T133 HydrophobicContact CG-CG2 3.89Å; N130-T133 PolarHBondContact ND2-OG1 2.96Å; N130-T133 PolarHBondContact OD1-OG1 2.98Å
134F98.3Very high95.5Very high43 Ų4350.5 Ų50.519%0.18928%0.281CS..EExtended strand (participates in β ladder)trans-126.8113.5-166.9-56.8-76.8000111.2S119 V120 L122 G132 Q136 W162 M167S119-F134 WeakPolarHBondContact CA-O 3.39Å; V120-F134 PolarHBondContact N-O 2.99Å; V120-F134 PolarHBondContact O-N 3.4Å; L122-F134 HydrophobicContact CD1-CE2 3.86Å; L122-F134 HydrophobicContact CG-CD2 4.34Å; L122-F134 HydrophobicContact CG-CE2 3.9Å; G132-F134 WeakPolarHBondContact O-CE2 3.49Å; F134-Q136 PolarHBondContact O-N 3.42Å; F134-Q136 PolarHBondContact O-NE2 3.36Å; F134-W162 HydrophobicContact CB-CH2 4.07Å; F134-W162 HydrophobicContact CB-CZ2 4.5Å; F134-W162 HydrophobicContact CB-CZ3 4.36Å; F134-W162 HydrophobicContact CD1-CZ3 4.42Å; F134-M167 HydrophobicContact CB-CE 4.04Å; F134-M167 HydrophobicContact CD1-CB 3.72Å; F134-M167 HydrophobicContact CD1-CE 4.36Å; F134-M167 HydrophobicContact CD2-CB 4.19Å; F134-M167 HydrophobicContact CD2-CE 3.59Å; F134-M167 HydrophobicContact CD2-CG 4.3Å; F134-M167 HydrophobicContact CE1-CB 3.31Å; F134-M167 HydrophobicContact CE1-CG 4.32Å; F134-M167 HydrophobicContact CE2-CB 3.82Å; F134-M167 HydrophobicContact CE2-CE 4.18Å; F134-M167 HydrophobicContact CE2-CG 3.94Å; F134-M167 HydrophobicContact CG-CB 4.15Å; F134-M167 HydrophobicContact CG-CE 3.7Å; F134-M167 HydrophobicContact CZ-CB 3.37Å; F134-M167 HydrophobicContact CZ-CG 3.96Å
135T97.9Very high95.6Very high117 Ų11750.2 Ų50.272%0.71828%0.28SS*.EExtended strand (participates in β ladder)trans-69.3129.4-176.4-47.70000112.1
136Q98Very high95.6Very high5 Ų549.8 Ų49.82%0.02328%0.277CS..  trans-102.7154.8173.2-47.8-55.1-51.900108.8R118 V120 F134 D138 V140 V152 T154R118-Q136 WeakPolarHBondContact O-CA 3.31Å; R118-Q136 WeakPolarHBondContact O-CB 3.49Å; R118-Q136 PolarHBondContact O-N 2.71Å; V120-Q136 HydrophobicContact CG2-CG 3.91Å; F134-Q136 PolarHBondContact O-N 3.42Å; F134-Q136 PolarHBondContact O-NE2 3.36Å; Q136-D138 VanDerWaalsContact C-N 3.33Å; Q136-D138 PolarHBondContact O-N 3.48Å; Q136-V140 HydrophobicContact CB-CG2 4.34Å; Q136-V140 HydrophobicContact CG-CG2 3.84Å; Q136-V152 HydrophobicContact CG-CG1 4.29Å; Q136-T154 HydrophobicContact CB-CG2 4.41Å
137P97.4Very high95.8Very high50 Ų5041.7 Ų41.733%0.32525%0.248SC..SBendtrans-71.6-28.6-175.528.3-36.6000113.5L160P137-L160 VanDerWaalsContact CD-CD1 3.47Å; P137-L160 HydrophobicContact CG-CD1 4.12Å
138D98.1Very high96.1Very high41 Ų4139.3 Ų39.322%0.21923%0.232CC..SBendtrans-143.2168.9-171.9-55.3-85.5000108.8Q136 V140 A155 R158Q136-D138 VanDerWaalsContact C-N 3.33Å; Q136-D138 PolarHBondContact O-N 3.48Å; D138-V140 PolarHBondContact O-N 3.12Å; D138-A155 HydrophobicContact CB-CB 4.28Å; D138-R158 IonicContact OD1-NH1 3.97Å; D138-R158 WeakPolarHBondContact OD2-CD 3.35Å; D138-R158 IonicContact OD2-CZ 2.74Å; D138-R158 IonicContact OD2-NE 2.78Å; D138-R158 IonicContact OD2-NH1 3.68Å; D138-R158 PolarHBondContact OD2-NH1 3.11Å
139K98.6Very high96.8Very high97 Ų9740 Ų4042%0.42223%0.226SC..  trans-54.4135.4-179.4-64.5-170.4167.7-172.10110.8W116 R118 Y141 T154 A155W116-K139 HydrophobicContact CB-CB 4.46Å; W116-K139 HydrophobicContact CB-CD 3.85Å; W116-K139 HydrophobicContact CB-CG 4.22Å; W116-K139 HydrophobicContact CG-CB 4.44Å; W116-K139 HydrophobicContact CG-CD 3.97Å; R118-K139 HydrophobicContact CG-CG 4.45Å; K139-Y141 HydrophobicContact CB-CD1 4.28Å; K139-Y141 HydrophobicContact CB-CE1 4.01Å; K139-Y141 PolarHBondContact O-N 2.82Å; K139-T154 CarbonylContact O-C 3.57Å; K139-T154 VanDerWaalsContact O-CA 3.26Å; K139-T154 WeakPolarHBondContact O-CA 3.32Å; K139-T154 WeakPolarHBondContact O-CB 3.41Å; K139-A155 HydrophobicContact CB-CB 4.12Å; K139-A155 PolarHBondContact O-N 2.88Å
140V98.8Very high97.2Very high0 Ų037.1 Ų37.10%021%0.207CC..EExtended strand (participates in β ladder)trans-73.2126.5173.7-175.10000109.1S115 W116 V120 Q136 D138 L143 V152S115-V140 PolarHBondContact O-N 3.11Å; S115-V140 VanDerWaalsContact O-N 3.08Å; W116-V140 VanDerWaalsContact CD1-O 3.24Å; W116-V140 PolarHBondContact NE1-O 2.88Å; V120-V140 HydrophobicContact CG2-CG2 4.2Å; Q136-V140 HydrophobicContact CB-CG2 4.34Å; Q136-V140 HydrophobicContact CG-CG2 3.84Å; D138-V140 PolarHBondContact O-N 3.12Å; V140-L143 HydrophobicContact CG1-CD2 3.82Å; V140-L143 HydrophobicContact CG1-CG 4.08Å; V140-V152 HydrophobicContact CG1-CG1 4Å; V140-V152 HydrophobicContact CG2-CG1 4.05Å
141Y98.6Very high97.3Very high57 Ų5734.1 Ų34.122%0.22419%0.191CC..EExtended strand (participates in β ladder)trans-109.1-28.8179.4-80.7-1.2000112.7R100 W116 K139 G153 A155 Q181R100-Y141 PolarHBondContact NE-O 2.77Å; W116-Y141 AromaticContact NE1-CD1 3.93Å; K139-Y141 HydrophobicContact CB-CD1 4.28Å; K139-Y141 HydrophobicContact CB-CE1 4.01Å; K139-Y141 PolarHBondContact O-N 2.82Å; Y141-G153 PolarHBondContact N-O 2.83Å; Y141-A155 HydrophobicContact CD1-CB 4.27Å; Y141-A155 HydrophobicContact CD2-CB 4.07Å; Y141-A155 HydrophobicContact CE1-CB 3.8Å; Y141-A155 VanDerWaalsContact CE2-CA 3.49Å; Y141-A155 HydrophobicContact CE2-CB 3.53Å; Y141-A155 HydrophobicContact CG-CB 4.42Å; Y141-A155 VanDerWaalsContact CZ-CB 3.4Å; Y141-Q181 HydrophobicContact CD2-CG 4.11Å; Y141-Q181 HydrophobicContact CE2-CG 3.72Å
142T98.6Very high97.5Very high6 Ų631 Ų314%0.03717%0.165CC..EExtended strand (participates in β ladder)trans-158.1144.3-179.1-1770000110.5C101 G153 T182 I185C101-T142 VanDerWaalsContact SG-CA 3.52Å; T142-G153 PolarHBondContact N-O 2.97Å; T142-G153 PolarHBondContact O-N 2.92Å; T142-T182 HydrophobicContact CG2-CG2 4.19Å; T142-I185 HydrophobicContact CG2-CB 3.88Å; T142-I185 HydrophobicContact CG2-CD1 3.95Å; T142-I185 HydrophobicContact CG2-CG1 3.66Å; T142-I185 PolarHBondContact OG1-N 3.2Å
143L98.2Very high97.6Very high0 Ų030.3 Ų30.30%016%0.158CC..EExtended strand (participates in β ladder)trans-118.1158.4170.8-65.8-179.4000109.7C101 V112 V120 V140 L150 I151 V152 R186C101-L143 HydrophobicContact CB-CB 4.13Å; C101-L143 HydrophobicContact CB-CD1 3.85Å; C101-L143 HydrophobicContact CB-CG 3.83Å; V112-L143 HydrophobicContact CG1-CD1 3.86Å; V120-L143 HydrophobicContact CG2-CD2 4.15Å; V140-L143 HydrophobicContact CG1-CD2 3.82Å; V140-L143 HydrophobicContact CG1-CG 4.08Å; L143-L150 HydrophobicContact CB-CD1 4.47Å; L143-L150 HydrophobicContact CD2-CD1 4.3Å; L143-I151 CarbonylContact C-O 3.51Å; L143-I151 WeakPolarHBondContact CA-O 3.38Å; L143-V152 HydrophobicContact CD2-CB 4.06Å; L143-V152 HydrophobicContact CD2-CG1 3.85Å; L143-V152 HydrophobicContact CD2-CG2 3.79Å; L143-R186 PolarHBondContact O-NH1 3.04Å
144S98.3Very high97.6Very high5 Ų527.2 Ų27.24%0.03514%0.139CC..EExtended strand (participates in β ladder)trans-153.1146.2150.9-157.30000113.6E103 I151 R186 A187E103-S144 WeakPolarHBondContact OE1-CA 3.3Å; E103-S144 PolarHBondContact OE1-OG 3.31Å; E103-S144 WeakPolarHBondContact OE2-CA 3.36Å; S144-I151 PolarHBondContact N-O 3.24Å; S144-I151 WeakPolarHBondContact O-CB 3.26Å; S144-I151 PolarHBondContact O-N 2.84Å; S144-R186 WeakPolarHBondContact OG-CA 3.24Å; S144-A187 PolarHBondContact OG-N 3.13Å
145V97.1Very high97.5Very high21 Ų2126.7 Ų26.713%0.12714%0.143CC..EExtended strand (participates in β ladder)trans-97.2133.2176.9177.80000111.3E103 C105 V112 G147 R149 L150 L164 A187E103-V145 HydrophobicContact CG-CG2 4.11Å; E103-V145 PolarHBondContact OE1-N 3.28Å; C105-V145 HydrophobicContact CB-CG1 3.79Å; C105-V145 HydrophobicContact CB-CG2 4.23Å; V112-V145 HydrophobicContact CG2-CG2 4.46Å; V145-G147 WeakPolarHBondContact CG1-O 3.23Å; V145-R149 CarbonylContact C-O 3.49Å; V145-R149 WeakPolarHBondContact CA-O 3.5Å; V145-L150 HydrophobicContact CG2-CD1 3.98Å; V145-L164 HydrophobicContact CG1-CD1 4.18Å; V145-L164 HydrophobicContact CG2-CD1 4.39Å; V145-A187 WeakPolarHBondContact O-CB 3.27Å
146A93.1Very high97.5Very high3 Ų322.6 Ų22.63%0.02512%0.124CC..EExtended strand (participates in β ladder)trans-120.364.8177.900000110.4D148 R149 I151 A187 L208A146-D148 PolarHBondContact O-N 2.92Å; A146-R149 HydrophobicContact CB-CB 4.42Å; A146-R149 PolarHBondContact N-O 3.12Å; A146-R149 PolarHBondContact O-N 3.02Å; A146-I151 HydrophobicContact CB-CD1 4.18Å; A146-A187 HydrophobicContact CB-CB 3.62Å; A146-L208 HydrophobicContact CB-CD1 3.97Å
147G93.4Very high97.4Very high5 Ų525.5 Ų25.55%0.05213%0.134CC..THydrogen-bonded Turntrans68.8-113.3-168.600000111.6C105 V145 R149C105-G147 PolarHBondContact SG-O 3.01Å; V145-G147 WeakPolarHBondContact CG1-O 3.23Å; G147-R149 VanDerWaalsContact C-N 3.3Å; G147-R149 PolarHBondContact O-N 2.79Å
148D95.1Very high97.4Very high42 Ų4228.8 Ų28.823%0.22514%0.14CC..THydrogen-bonded Turntrans-77.7-9.617956.812.2000114.3A146 L164 R165A146-D148 PolarHBondContact O-N 2.92Å; D148-L164 WeakPolarHBondContact O-CB 3.49Å; D148-L164 PolarHBondContact O-N 2.75Å; D148-R165 VanDerWaalsContact CG-NH2 3.31Å; D148-R165 IonicContact OD2-CZ 2.74Å; D148-R165 IonicContact OD2-NH1 3.69Å; D148-R165 PolarHBondContact OD2-NH1 2.84Å; D148-R165 IonicContact OD2-NH2 3.45Å; D148-R165 PolarHBondContact OD2-NH2 3.24Å
149R97.1Very high97.4Very high79 Ų7926.8 Ų26.830%0.29813%0.13SC..EExtended strand (participates in β ladder)trans-102.5139.1-178.2-47.6-165.9-164.1-115.30.5112.9V145 A146 G147 V161 W162V145-R149 CarbonylContact C-O 3.49Å; V145-R149 WeakPolarHBondContact CA-O 3.5Å; A146-R149 HydrophobicContact CB-CB 4.42Å; A146-R149 PolarHBondContact N-O 3.12Å; A146-R149 PolarHBondContact O-N 3.02Å; G147-R149 VanDerWaalsContact C-N 3.3Å; G147-R149 PolarHBondContact O-N 2.79Å; R149-V161 HydrophobicContact CB-CG1 4.23Å; R149-W162 VanDerWaalsContact CA-O 3.27Å; R149-W162 WeakPolarHBondContact CA-O 3.31Å
150L98.5Very high97.4Very high0 Ų022.4 Ų22.40%011%0.111CC..EExtended strand (participates in β ladder)trans-102.6136.8167.7-179.267.4000110.5V112 V120 L143 V145 V152 V161 W162 L164 M167V112-L150 HydrophobicContact CB-CD1 4.49Å; V112-L150 HydrophobicContact CG1-CD1 3.85Å; V112-L150 HydrophobicContact CG1-CD2 3.62Å; V112-L150 HydrophobicContact CG1-CG 4.39Å; V112-L150 HydrophobicContact CG2-CD1 4.45Å; V120-L150 HydrophobicContact CG1-CD2 3.74Å; L143-L150 HydrophobicContact CB-CD1 4.47Å; L143-L150 HydrophobicContact CD2-CD1 4.3Å; V145-L150 HydrophobicContact CG2-CD1 3.98Å; L150-V152 HydrophobicContact CD2-CG2 3.95Å; L150-V152 HydrophobicContact CG-CG2 4.04Å; L150-V161 CarbonylContact O-C 3.57Å; L150-V161 WeakPolarHBondContact O-CA 3.47Å; L150-W162 HydrophobicContact CB-CB 4.42Å; L150-W162 PolarHBondContact N-O 3.24Å; L150-W162 PolarHBondContact O-N 2.76Å; L150-L164 HydrophobicContact CB-CD1 4.29Å; L150-L164 HydrophobicContact CB-CD2 3.89Å; L150-L164 HydrophobicContact CB-CG 3.95Å; L150-L164 HydrophobicContact CD2-CD2 4.28Å; L150-M167 HydrophobicContact CD2-CE 4.44Å
151I98.7Very high97.4Very high0 Ų022.4 Ų22.40%011%0.111CC..EExtended strand (participates in β ladder)trans-118.5116.1178.8-50.7169.6000108.4L143 S144 A146 V159 L160 I185 A187 Y194 L208L143-I151 CarbonylContact C-O 3.51Å; L143-I151 WeakPolarHBondContact CA-O 3.38Å; S144-I151 PolarHBondContact N-O 3.24Å; S144-I151 WeakPolarHBondContact O-CB 3.26Å; S144-I151 PolarHBondContact O-N 2.84Å; A146-I151 HydrophobicContact CB-CD1 4.18Å; I151-V159 HydrophobicContact CG2-CG1 3.75Å; I151-L160 WeakPolarHBondContact CA-O 3.5Å; I151-I185 HydrophobicContact CB-CG2 4.43Å; I151-I185 HydrophobicContact CG2-CD1 4.33Å; I151-I185 HydrophobicContact CG2-CG2 3.95Å; I151-A187 HydrophobicContact CD1-CB 4.25Å; I151-Y194 HydrophobicContact CD1-CD1 3.72Å; I151-Y194 HydrophobicContact CD1-CG 3.92Å; I151-Y194 HydrophobicContact CG2-CD1 4.26Å; I151-Y194 HydrophobicContact CG2-CD2 4.35Å; I151-Y194 HydrophobicContact CG2-CE1 4.46Å; I151-Y194 HydrophobicContact CG2-CG 4.22Å; I151-L208 HydrophobicContact CD1-CD1 4.24Å; I151-L208 HydrophobicContact CD1-CD2 4.11Å; I151-L208 HydrophobicContact CG1-CD2 4.39Å
152V98.7Very high97.4Very high0 Ų020.4 Ų20.40%010%0.103CC..EExtended strand (participates in β ladder)trans-108.9117.6-174.8-171.80000109.9V120 Q136 V140 L143 L150 T154 V159 L160V120-V152 HydrophobicContact CG2-CG1 4.21Å; V120-V152 HydrophobicContact CG2-CG2 4.01Å; Q136-V152 HydrophobicContact CG-CG1 4.29Å; V140-V152 HydrophobicContact CG1-CG1 4Å; V140-V152 HydrophobicContact CG2-CG1 4.05Å; L143-V152 HydrophobicContact CD2-CB 4.06Å; L143-V152 HydrophobicContact CD2-CG1 3.85Å; L143-V152 HydrophobicContact CD2-CG2 3.79Å; L150-V152 HydrophobicContact CD2-CG2 3.95Å; L150-V152 HydrophobicContact CG-CG2 4.04Å; V152-T154 HydrophobicContact CG1-CG2 3.95Å; V152-V159 VanDerWaalsContact O-CA 3.29Å; V152-V159 WeakPolarHBondContact O-CA 3.37Å; V152-L160 HydrophobicContact CB-CB 4.35Å; V152-L160 PolarHBondContact N-O 3.02Å; V152-L160 PolarHBondContact O-N 3.25Å
153G98.5Very high97.3Very high0 Ų020.8 Ų20.80%011%0.105CC..EExtended strand (participates in β ladder)trans-98.5122.6170.800000111.3Y141 T142Y141-G153 PolarHBondContact N-O 2.83Å; T142-G153 PolarHBondContact N-O 2.97Å; T142-G153 PolarHBondContact O-N 2.92Å
154T98.4Very high97.3Very high0 Ų021.2 Ų21.20%011%0.107CC..EExtended strand (participates in β ladder)trans-115163.1-174.775.70000113.5Q136 K139 V152 G156 R157 R158Q136-T154 HydrophobicContact CB-CG2 4.41Å; K139-T154 CarbonylContact O-C 3.57Å; K139-T154 VanDerWaalsContact O-CA 3.26Å; K139-T154 WeakPolarHBondContact O-CA 3.32Å; K139-T154 WeakPolarHBondContact O-CB 3.41Å; V152-T154 HydrophobicContact CG1-CG2 3.95Å; T154-G156 PolarHBondContact O-N 3.41Å; T154-R157 PolarHBondContact O-N 2.84Å; T154-R158 PolarHBondContact N-O 2.93Å; T154-R158 PolarHBondContact OG1-O 2.91Å
155A97.3Very high97.1Very high32 Ų3228.1 Ų28.126%0.26413%0.132SC..THydrogen-bonded Turntrans-55.4-34.4-178.700000114.2D138 K139 Y141 R157D138-A155 HydrophobicContact CB-CB 4.28Å; K139-A155 HydrophobicContact CB-CB 4.12Å; K139-A155 PolarHBondContact O-N 2.88Å; Y141-A155 HydrophobicContact CD1-CB 4.27Å; Y141-A155 HydrophobicContact CD2-CB 4.07Å; Y141-A155 HydrophobicContact CE1-CB 3.8Å; Y141-A155 VanDerWaalsContact CE2-CA 3.49Å; Y141-A155 HydrophobicContact CE2-CB 3.53Å; Y141-A155 HydrophobicContact CG-CB 4.42Å; Y141-A155 VanDerWaalsContact CZ-CB 3.4Å; A155-R157 PolarHBondContact O-N 3Å
156G96.1Very high97Very high31 Ų3131.2 Ų31.232%0.3215%0.148SC..THydrogen-bonded Turntrans-73.216.1176.100000114.9T154 R158T154-G156 PolarHBondContact O-N 3.41Å; G156-R158 PolarHBondContact O-N 2.85Å; G156-R158 VanDerWaalsContact O-N 3.09Å
157R97.1Very high97.1Very high66 Ų6631.6 Ų31.625%0.24915%0.15CC..SBendtrans56.614.7-170.4-59.1-175.8-61.396.512.7114.4T154 A155 E175 S176 L178 K179 Y180T154-R157 PolarHBondContact O-N 2.84Å; A155-R157 PolarHBondContact O-N 3Å; R157-E175 IonicContact CZ-OE1 3.61Å; R157-E175 IonicContact NH1-OE1 3.59Å; R157-E175 PolarHBondContact NH1-OE1 2.86Å; R157-E175 IonicContact NH2-OE1 2.68Å; R157-E175 PolarHBondContact NH2-OE1 2.94Å; R157-S176 WeakPolarHBondContact O-CB 3.5Å; R157-S176 PolarHBondContact O-N 2.84Å; R157-L178 PolarHBondContact NH1-O 2.55Å; R157-K179 VanDerWaalsContact CD-O 3.3Å; R157-K179 WeakPolarHBondContact CD-O 3.49Å; R157-K179 PolarHBondContact NE-O 2.96Å; R157-Y180 WeakPolarHBondContact CD-O 3.38Å
158R97.9Very high97.1Very high119 Ų11934.6 Ų34.645%0.44918%0.18SC..EExtended strand (participates in β ladder)trans-80.1138.9177-62.6172.2175.1147.7-10109.1D138 T154 G156D138-R158 IonicContact OD1-NH1 3.97Å; D138-R158 WeakPolarHBondContact OD2-CD 3.35Å; D138-R158 IonicContact OD2-CZ 2.74Å; D138-R158 IonicContact OD2-NE 2.78Å; D138-R158 IonicContact OD2-NH1 3.68Å; D138-R158 PolarHBondContact OD2-NH1 3.11Å; T154-R158 PolarHBondContact N-O 2.93Å; T154-R158 PolarHBondContact OG1-O 2.91Å; G156-R158 PolarHBondContact O-N 2.85Å; G156-R158 VanDerWaalsContact O-N 3.09Å
159V98.4Very high97.1Very high0 Ų039.3 Ų39.30%020%0.196CC..EExtended strand (participates in β ladder)trans-117.8122.3174.1-178.40000108.1I151 V152 R174 I185 Y194I151-V159 HydrophobicContact CG2-CG1 3.75Å; V152-V159 VanDerWaalsContact O-CA 3.29Å; V152-V159 WeakPolarHBondContact O-CA 3.37Å; V159-R174 HydrophobicContact CB-CB 4.22Å; V159-R174 PolarHBondContact N-O 2.94Å; V159-R174 WeakPolarHBondContact O-CA 3.42Å; V159-R174 WeakPolarHBondContact O-CB 3.43Å; V159-R174 PolarHBondContact O-N 3.45Å; V159-I185 HydrophobicContact CG1-CD1 4.21Å; V159-I185 HydrophobicContact CG2-CD1 4.13Å; V159-Y194 HydrophobicContact CG1-CE2 4.03Å
160L98.4Very high97.1Very high4 Ų436.4 Ų36.42%0.02119%0.187CC..EExtended strand (participates in β ladder)trans-115.7129.5-178.3-55.8178.1000109.6P137 I151 V152 V170 R173P137-L160 VanDerWaalsContact CD-CD1 3.47Å; P137-L160 HydrophobicContact CG-CD1 4.12Å; I151-L160 WeakPolarHBondContact CA-O 3.5Å; V152-L160 HydrophobicContact CB-CB 4.35Å; V152-L160 PolarHBondContact N-O 3.02Å; V152-L160 PolarHBondContact O-N 3.25Å; L160-V170 HydrophobicContact CB-CG1 3.99Å; L160-V170 HydrophobicContact CD2-CG1 4.23Å; L160-R173 HydrophobicContact CD2-CB 4.1Å; L160-R173 HydrophobicContact CD2-CG 3.93Å
161V98.3Very high97.1Very high0 Ų039 Ų390%020%0.199CC..EExtended strand (participates in β ladder)trans-106.9126.8174.7-172.40000108.6R149 L150 V170 Q171 Q172 L208R149-V161 HydrophobicContact CB-CG1 4.23Å; L150-V161 CarbonylContact O-C 3.57Å; L150-V161 WeakPolarHBondContact O-CA 3.47Å; V161-V170 VanDerWaalsContact O-CG1 3.28Å; V161-V170 WeakPolarHBondContact O-CG1 3.08Å; V161-Q171 WeakPolarHBondContact O-CB 3.22Å; V161-Q171 PolarHBondContact O-N 2.89Å; V161-Q172 HydrophobicContact CB-CB 3.95Å; V161-Q172 HydrophobicContact CB-CG 4.23Å; V161-Q172 HydrophobicContact CG2-CB 4.12Å; V161-Q172 PolarHBondContact N-O 2.74Å; V161-Q172 PolarHBondContact O-N 3.37Å; V161-Q172 VanDerWaalsContact O-N 3.1Å; V161-L208 HydrophobicContact CG1-CD2 3.93Å; V161-L208 HydrophobicContact CG2-CD2 3.87Å
162W98.1Very high97Very high15 Ų1540.7 Ų40.76%0.05721%0.207CC..EExtended strand (participates in β ladder)trans-121.1161.4179.5-55.779000110.9F134 R149 L150 M167 V170F134-W162 HydrophobicContact CB-CH2 4.07Å; F134-W162 HydrophobicContact CB-CZ2 4.5Å; F134-W162 HydrophobicContact CB-CZ3 4.36Å; F134-W162 HydrophobicContact CD1-CZ3 4.42Å; R149-W162 VanDerWaalsContact CA-O 3.27Å; R149-W162 WeakPolarHBondContact CA-O 3.31Å; L150-W162 HydrophobicContact CB-CB 4.42Å; L150-W162 PolarHBondContact N-O 3.24Å; L150-W162 PolarHBondContact O-N 2.76Å; W162-M167 HydrophobicContact CB-CE 4Å; W162-M167 HydrophobicContact CB-SD 3.49Å; W162-M167 WeakPolarHBondContact CB-SD 3.01Å; W162-M167 HydrophobicContact CD2-CE 3.69Å; W162-M167 HydrophobicContact CD2-SD 4.21Å; W162-M167 HydrophobicContact CE3-CB 4.45Å; W162-M167 HydrophobicContact CE3-CE 3.7Å; W162-M167 HydrophobicContact CE3-SD 4.09Å; W162-M167 HydrophobicContact CG-CE 3.88Å; W162-M167 HydrophobicContact CG-SD 4.05Å; W162-M167 HydrophobicContact CZ3-CE 4.33Å; W162-M167 WeakPolarHBondContact CZ3-O 3.46Å; W162-V170 HydrophobicContact CD2-CG2 3.96Å; W162-V170 HydrophobicContact CE3-CG2 3.95Å; W162-V170 HydrophobicContact CH2-CG2 3.52Å; W162-V170 HydrophobicContact CZ2-CG2 3.49Å; W162-V170 VanDerWaalsContact CZ2-CG2 3.49Å; W162-V170 HydrophobicContact CZ3-CG2 3.75Å
163D97.1Very high96.9Very high14 Ų1449 Ų498%0.07524%0.238CC..EExtended strand (participates in β ladder)trans-99.4120.1167.6-155.6-65.6000109R165 N166 M167 Q171D163-R165 PolarHBondContact O-N 3.15Å; D163-R165 VanDerWaalsContact OD1-CB 3.31Å; D163-R165 WeakPolarHBondContact OD1-CB 3.25Å; D163-R165 IonicContact OD1-CZ 3.82Å; D163-R165 PolarHBondContact OD1-N 3.22Å; D163-R165 VanDerWaalsContact OD1-N 3.11Å; D163-R165 IonicContact OD1-NE 3.8Å; D163-R165 PolarHBondContact OD1-NE 3.11Å; D163-R165 IonicContact OD1-NH2 3.9Å; D163-R165 PolarHBondContact OD1-NH2 2.93Å; D163-R165 IonicContact OD2-CZ 2.76Å; D163-R165 IonicContact OD2-NE 3.48Å; D163-R165 IonicContact OD2-NH2 3.98Å; D163-R165 PolarHBondContact OD2-NH2 3.2Å; D163-N166 CarbonylContact O-C 3.52Å; D163-N166 PolarHBondContact O-N 2.88Å; D163-M167 PolarHBondContact O-N 3Å; D163-M167 VanDerWaalsContact O-N 3.15Å; D163-Q171 HydrophobicContact CB-CG 4.26Å; D163-Q171 PolarHBondContact OD2-NE2 2.86Å
164L96.9Very high96.9Very high9 Ų950.8 Ų50.85%0.04725%0.245CC..THydrogen-bonded Turntrans-67.3-19.3-179.1-73.5169.2000112.7C105 V108 V110 V112 L122 V145 D148 L150 M167C105-L164 HydrophobicContact CB-CD1 3.65Å; C105-L164 VanDerWaalsContact SG-CD1 3.53Å; V108-L164 HydrophobicContact CB-CB 4.32Å; V108-L164 HydrophobicContact CG1-CB 4.25Å; V108-L164 HydrophobicContact CG2-CB 3.99Å; V110-L164 HydrophobicContact CG1-CD1 4.49Å; V110-L164 HydrophobicContact CG1-CD2 4.49Å; V112-L164 HydrophobicContact CG2-CD1 4.47Å; V112-L164 HydrophobicContact CG2-CD2 4.04Å; L122-L164 HydrophobicContact CD1-CD2 4.28Å; L122-L164 HydrophobicContact CD2-CD2 3.68Å; V145-L164 HydrophobicContact CG1-CD1 4.18Å; V145-L164 HydrophobicContact CG2-CD1 4.39Å; D148-L164 WeakPolarHBondContact O-CB 3.49Å; D148-L164 PolarHBondContact O-N 2.75Å; L150-L164 HydrophobicContact CB-CD1 4.29Å; L150-L164 HydrophobicContact CB-CD2 3.89Å; L150-L164 HydrophobicContact CB-CG 3.95Å; L150-L164 HydrophobicContact CD2-CD2 4.28Å; L164-M167 HydrophobicContact CD2-SD 4.15Å
165R95.5Very high96.7Very high151 Ų15156.6 Ų56.657%0.5727%0.272SS*.THydrogen-bonded Turntrans-83.3-18.6173.2-50165.3-65.9-143.3-9.3112.7V108 D148 D163V108-R165 HydrophobicContact CG2-CG 4.04Å; D148-R165 VanDerWaalsContact CG-NH2 3.31Å; D148-R165 IonicContact OD2-CZ 2.74Å; D148-R165 IonicContact OD2-NH1 3.69Å; D148-R165 PolarHBondContact OD2-NH1 2.84Å; D148-R165 IonicContact OD2-NH2 3.45Å; D148-R165 PolarHBondContact OD2-NH2 3.24Å; D163-R165 PolarHBondContact O-N 3.15Å; D163-R165 VanDerWaalsContact OD1-CB 3.31Å; D163-R165 WeakPolarHBondContact OD1-CB 3.25Å; D163-R165 IonicContact OD1-CZ 3.82Å; D163-R165 PolarHBondContact OD1-N 3.22Å; D163-R165 VanDerWaalsContact OD1-N 3.11Å; D163-R165 IonicContact OD1-NE 3.8Å; D163-R165 PolarHBondContact OD1-NE 3.11Å; D163-R165 IonicContact OD1-NH2 3.9Å; D163-R165 PolarHBondContact OD1-NH2 2.93Å; D163-R165 IonicContact OD2-CZ 2.76Å; D163-R165 IonicContact OD2-NE 3.48Å; D163-R165 IonicContact OD2-NH2 3.98Å; D163-R165 PolarHBondContact OD2-NH2 3.2Å
166N94.4Very high96.6Very high85 Ų8555.4 Ų55.446%0.45526%0.262SS..EExtended strand (participates in β ladder)trans-15180.1178.5-172.6-6.1000110.9D163 G168D163-N166 CarbonylContact O-C 3.52Å; D163-N166 PolarHBondContact O-N 2.88Å; N166-G168 PolarHBondContact O-N 2.81Å; N166-G168 VanDerWaalsContact O-N 3.16Å; N166-G168 PolarHBondContact OD1-N 3.46Å; N166-G168 VanDerWaalsContact OD1-N 3.09Å
167M95.5Very high96.6Very high12 Ų1256.8 Ų56.86%0.05927%0.267CS..EExtended strand (participates in β ladder)trans-74.38.5174.7-64.1-72.2-69.500113.3L122 F134 L150 W162 D163 L164 Y169L122-M167 HydrophobicContact CD1-CG 3.79Å; F134-M167 HydrophobicContact CB-CE 4.04Å; F134-M167 HydrophobicContact CD1-CB 3.72Å; F134-M167 HydrophobicContact CD1-CE 4.36Å; F134-M167 HydrophobicContact CD2-CB 4.19Å; F134-M167 HydrophobicContact CD2-CE 3.59Å; F134-M167 HydrophobicContact CD2-CG 4.3Å; F134-M167 HydrophobicContact CE1-CB 3.31Å; F134-M167 HydrophobicContact CE1-CG 4.32Å; F134-M167 HydrophobicContact CE2-CB 3.82Å; F134-M167 HydrophobicContact CE2-CE 4.18Å; F134-M167 HydrophobicContact CE2-CG 3.94Å; F134-M167 HydrophobicContact CG-CB 4.15Å; F134-M167 HydrophobicContact CG-CE 3.7Å; F134-M167 HydrophobicContact CZ-CB 3.37Å; F134-M167 HydrophobicContact CZ-CG 3.96Å; L150-M167 HydrophobicContact CD2-CE 4.44Å; W162-M167 HydrophobicContact CB-CE 4Å; W162-M167 HydrophobicContact CB-SD 3.49Å; W162-M167 WeakPolarHBondContact CB-SD 3.01Å; W162-M167 HydrophobicContact CD2-CE 3.69Å; W162-M167 HydrophobicContact CD2-SD 4.21Å; W162-M167 HydrophobicContact CE3-CB 4.45Å; W162-M167 HydrophobicContact CE3-CE 3.7Å; W162-M167 HydrophobicContact CE3-SD 4.09Å; W162-M167 HydrophobicContact CG-CE 3.88Å; W162-M167 HydrophobicContact CG-SD 4.05Å; W162-M167 HydrophobicContact CZ3-CE 4.33Å; W162-M167 WeakPolarHBondContact CZ3-O 3.46Å; D163-M167 PolarHBondContact O-N 3Å; D163-M167 VanDerWaalsContact O-N 3.15Å; L164-M167 HydrophobicContact CD2-SD 4.15Å; M167-Y169 PolarHBondContact O-N 3.47Å
168G93.9Very high96.6Very high68 Ų6853.8 Ų53.870%0.70126%0.256SS*.EExtended strand (participates in β ladder)trans-63.8-18.9-178.800000114.2N166N166-G168 PolarHBondContact O-N 2.81Å; N166-G168 VanDerWaalsContact O-N 3.16Å; N166-G168 PolarHBondContact OD1-N 3.46Å; N166-G168 VanDerWaalsContact OD1-N 3.09Å
169Y95.1Very high96.6Very high141 Ų14156.2 Ų56.255%0.55327%0.27SS*.EExtended strand (participates in β ladder)trans-151.3159.4170.863.3-83.6000111.6M167 Q171M167-Y169 PolarHBondContact O-N 3.47Å; Y169-Q171 HydrophobicContact CE2-CG 4.36Å; Y169-Q171 PolarHBondContact O-N 3.29Å
170V97.3Very high96.6Very high17 Ų1762.6 Ų62.610%0.10329%0.294CS..EExtended strand (participates in β ladder)trans-78.8117.9173-171.80000108.9L160 V161 W162 Q172 R173L160-V170 HydrophobicContact CB-CG1 3.99Å; L160-V170 HydrophobicContact CD2-CG1 4.23Å; V161-V170 VanDerWaalsContact O-CG1 3.28Å; V161-V170 WeakPolarHBondContact O-CG1 3.08Å; W162-V170 HydrophobicContact CD2-CG2 3.96Å; W162-V170 HydrophobicContact CE3-CG2 3.95Å; W162-V170 HydrophobicContact CH2-CG2 3.52Å; W162-V170 HydrophobicContact CZ2-CG2 3.49Å; W162-V170 VanDerWaalsContact CZ2-CG2 3.49Å; W162-V170 HydrophobicContact CZ3-CG2 3.75Å; V170-Q172 VanDerWaalsContact C-N 3.34Å; V170-Q172 VanDerWaalsContact CG1-O 3.28Å; V170-Q172 WeakPolarHBondContact CG1-O 3.49Å; V170-Q172 PolarHBondContact O-N 3.25Å; V170-R173 HydrophobicContact CB-CG 4.3Å; V170-R173 HydrophobicContact CG1-CG 3.97Å
171Q96.9Very high96.5Very high56 Ų5665.7 Ų65.726%0.26231%0.309SS..EExtended strand (participates in β ladder)trans-61.2-41.6177.4-73-170.8-24.300112.2V161 D163 Y169V161-Q171 WeakPolarHBondContact O-CB 3.22Å; V161-Q171 PolarHBondContact O-N 2.89Å; D163-Q171 HydrophobicContact CB-CG 4.26Å; D163-Q171 PolarHBondContact OD2-NE2 2.86Å; Y169-Q171 HydrophobicContact CE2-CG 4.36Å; Y169-Q171 PolarHBondContact O-N 3.29Å
172Q97Very high96.5Very high34 Ų3465.8 Ų65.816%0.15931%0.309CS..EExtended strand (participates in β ladder)trans-142.7131.2-179.5-46.1-175.412.800111.9V161 V170 L208V161-Q172 HydrophobicContact CB-CB 3.95Å; V161-Q172 HydrophobicContact CB-CG 4.23Å; V161-Q172 HydrophobicContact CG2-CB 4.12Å; V161-Q172 PolarHBondContact N-O 2.74Å; V161-Q172 PolarHBondContact O-N 3.37Å; V161-Q172 VanDerWaalsContact O-N 3.1Å; V170-Q172 VanDerWaalsContact C-N 3.34Å; V170-Q172 VanDerWaalsContact CG1-O 3.28Å; V170-Q172 WeakPolarHBondContact CG1-O 3.49Å; V170-Q172 PolarHBondContact O-N 3.25Å; Q172-L208 PolarHBondContact NE2-O 3.14Å
173R97.8Very high96.5Very high176 Ų17668.4 Ų68.466%0.66432%0.319SS*.EExtended strand (participates in β ladder)trans-107.2121.1171.2-56.7-172.2179.8-87.73.3108.6L160 V170L160-R173 HydrophobicContact CD2-CB 4.1Å; L160-R173 HydrophobicContact CD2-CG 3.93Å; V170-R173 HydrophobicContact CB-CG 4.3Å; V170-R173 HydrophobicContact CG1-CG 3.97Å
174R96.8Very high96.6Very high36 Ų3668.1 Ų68.114%0.13632%0.318CS..EExtended strand (participates in β ladder)trans-130158.9-176.5-60176.3173.7-147.3-3.7110.3V159 Y194 E206 Y207 L208V159-R174 HydrophobicContact CB-CB 4.22Å; V159-R174 PolarHBondContact N-O 2.94Å; V159-R174 WeakPolarHBondContact O-CA 3.42Å; V159-R174 WeakPolarHBondContact O-CB 3.43Å; V159-R174 PolarHBondContact O-N 3.45Å; R174-Y194 WeakPolarHBondContact CD-OH 3.47Å; R174-Y194 PolarHBondContact NH1-OH 2.65Å; R174-E206 IonicContact NH1-OE2 3.31Å; R174-E206 PolarHBondContact NH1-OE2 2.96Å; R174-Y207 VanDerWaalsContact CZ-O 3.23Å; R174-Y207 PolarHBondContact NH1-O 2.98Å; R174-Y207 PolarHBondContact NH2-O 3.06Å; R174-L208 PolarHBondContact NH2-O 3.29Å
175E95.9Very high96.6Very high122 Ų12267.7 Ų67.757%0.5732%0.316SS*.EExtended strand (participates in β ladder)trans-104.7150.7162.3-163.1177.313900109.1R157 S177R157-E175 IonicContact CZ-OE1 3.61Å; R157-E175 IonicContact NH1-OE1 3.59Å; R157-E175 PolarHBondContact NH1-OE1 2.86Å; R157-E175 IonicContact NH2-OE1 2.68Å; R157-E175 PolarHBondContact NH2-OE1 2.94Å; E175-S177 PolarHBondContact O-N 3.22Å
176S95.2Very high96.8Very high8 Ų862.8 Ų62.86%0.05630%0.298CS..  trans-58.7132.8171.1-176.80000111R157 L178 L196R157-S176 WeakPolarHBondContact O-CB 3.5Å; R157-S176 PolarHBondContact O-N 2.84Å; S176-L178 PolarHBondContact O-N 3.24Å; S176-L178 PolarHBondContact OG-N 3.03Å; S176-L178 VanDerWaalsContact OG-N 3.15Å; S176-L178 PolarHBondContact OG-O 3.33Å; S176-L196 VanDerWaalsContact OG-CD1 3.27Å; S176-L196 WeakPolarHBondContact OG-CD1 3.42Å
177S95.2Very high96.9Very high60 Ų6059.2 Ų59.242%0.4228%0.28SS..SBendtrans-72.1-5.6169.844.90000113.3E175 A204 E206E175-S177 PolarHBondContact O-N 3.22Å; S177-A204 VanDerWaalsContact OG-CB 3.3Å; S177-A204 WeakPolarHBondContact OG-CB 3.38Å; S177-E206 WeakPolarHBondContact CB-OE1 3.45Å; S177-E206 PolarHBondContact OG-OE1 2.84Å
178L97.6Very high97Very high3 Ų358.8 Ų58.82%0.01628%0.277CS..SBendtrans-97.7143.3170.6-55.5-178.7000110.3R157 S176 L196 S198 R202 A204 A220R157-L178 PolarHBondContact NH1-O 2.55Å; S176-L178 PolarHBondContact O-N 3.24Å; S176-L178 PolarHBondContact OG-N 3.03Å; S176-L178 VanDerWaalsContact OG-N 3.15Å; S176-L178 PolarHBondContact OG-O 3.33Å; L178-L196 HydrophobicContact CB-CD1 4.34Å; L178-L196 HydrophobicContact CD1-CD1 3.59Å; L178-L196 HydrophobicContact CD1-CG 4.43Å; L178-L196 HydrophobicContact CG-CD1 3.89Å; L178-S198 WeakPolarHBondContact CD1-OG 3.46Å; L178-R202 HydrophobicContact CD1-CB 4.16Å; L178-R202 HydrophobicContact CD2-CB 3.8Å; L178-A204 HydrophobicContact CD1-CB 4.32Å; L178-A204 HydrophobicContact CD2-CB 3.93Å; L178-A204 HydrophobicContact CG-CB 3.96Å; L178-A220 HydrophobicContact CD2-CB 3.81Å
179K97.1Very high97Very high170 Ų17058.1 Ų58.174%0.73926%0.261SS*.SBendtrans-82.1-24.9-168.6-68.4-170.4176-171.10113.4R157 E200R157-K179 VanDerWaalsContact CD-O 3.3Å; R157-K179 WeakPolarHBondContact CD-O 3.49Å; R157-K179 PolarHBondContact NE-O 2.96Å; K179-E200 PolarHBondContact N-OE1 2.88Å
180Y97.8Very high97Very high133 Ų13354 Ų5452%0.52225%0.249SC..SBendtrans-103.7175.7-177-65.4-107.4000111.3R157 T182 E200R157-Y180 WeakPolarHBondContact CD-O 3.38Å; Y180-T182 PolarHBondContact O-N 2.85Å; Y180-E200 HydrophobicContact CD2-CB 3.56Å; Y180-E200 VanDerWaalsContact CD2-CD 3.41Å; Y180-E200 HydrophobicContact CD2-CG 3.73Å; Y180-E200 WeakPolarHBondContact CD2-OE1 3.41Å; Y180-E200 HydrophobicContact CE2-CB 4.16Å; Y180-E200 HydrophobicContact CG-CB 3.79Å; Y180-E200 HydrophobicContact CG-CG 4.18Å
181Q97.9Very high96.9Very high70 Ų7057.8 Ų57.833%0.32726%0.264SS..  trans-50.3126.4-177.1-172-17587.700112.4Y141 S198 I199Y141-Q181 HydrophobicContact CD2-CG 4.11Å; Y141-Q181 HydrophobicContact CE2-CG 3.72Å; Q181-S198 VanDerWaalsContact O-CA 3.24Å; Q181-S198 WeakPolarHBondContact O-CA 3.47Å; Q181-S198 WeakPolarHBondContact O-CB 3.27Å; Q181-I199 HydrophobicContact CB-CD1 3.85Å; Q181-I199 HydrophobicContact CB-CG1 4.04Å; Q181-I199 HydrophobicContact CB-CG2 4.28Å; Q181-I199 PolarHBondContact O-N 2.59Å; Q181-I199 VanDerWaalsContact O-N 3.1Å
182T97.9Very high96.8Very high1 Ų160 Ų601%0.00627%0.274CS..EExtended strand (participates in β ladder)trans-65.8131172.3-52.50000109.8T142 Y180 I185 L196 S197T142-T182 HydrophobicContact CG2-CG2 4.19Å; Y180-T182 PolarHBondContact O-N 2.85Å; T182-I185 HydrophobicContact CG2-CD1 4.37Å; T182-I185 HydrophobicContact CG2-CG1 4.19Å; T182-L196 HydrophobicContact CG2-CD1 4.23Å; T182-S197 WeakPolarHBondContact CA-O 3.32Å
183R97.8Very high96.7Very high70 Ų7058.3 Ų58.326%0.26427%0.266SS..EExtended strand (participates in β ladder)trans-109.7-41.3-173.9-173.963.1161.3-179.1-5.6113.1S197 V237 N238 M298R183-S197 PolarHBondContact N-O 3.4Å; R183-V237 WeakPolarHBondContact CG-O 3.13Å; R183-N238 PolarHBondContact NE-OD1 3Å; R183-N238 PolarHBondContact NH2-OD1 3.37Å; R183-M298 VanDerWaalsContact NH2-CE 3.35Å
184C98.3Very high96.7Very high8 Ų850 Ų505%0.05424%0.235CC..EExtended strand (participates in β ladder)trans-147.8149.5177.5-170.70000110.9L196 S197 N238 I240C184-L196 CarbonylContact O-C 3.57Å; C184-L196 WeakPolarHBondContact O-CA 3.47Å; C184-S197 WeakPolarHBondContact CB-OG 3.42Å; C184-S197 PolarHBondContact N-OG 3.37Å; C184-S197 PolarHBondContact O-N 3.3Å; C184-N238 WeakPolarHBondContact CB-O 3.22Å; C184-I240 HydrophobicContact CB-CD1 4.25Å
185I98.6Very high96.8Very high0 Ų048.3 Ų48.30%023%0.228CC..EExtended strand (participates in β ladder)trans-128.1139.3168.5-70.7176.9000108.1T142 I151 V159 T182 Y194 V195 L196T142-I185 HydrophobicContact CG2-CB 3.88Å; T142-I185 HydrophobicContact CG2-CD1 3.95Å; T142-I185 HydrophobicContact CG2-CG1 3.66Å; T142-I185 PolarHBondContact OG1-N 3.2Å; I151-I185 HydrophobicContact CB-CG2 4.43Å; I151-I185 HydrophobicContact CG2-CD1 4.33Å; I151-I185 HydrophobicContact CG2-CG2 3.95Å; V159-I185 HydrophobicContact CG1-CD1 4.21Å; V159-I185 HydrophobicContact CG2-CD1 4.13Å; T182-I185 HydrophobicContact CG2-CD1 4.37Å; T182-I185 HydrophobicContact CG2-CG1 4.19Å; I185-Y194 HydrophobicContact CG2-CD2 4.1Å; I185-Y194 HydrophobicContact CG2-CG 4.44Å; I185-V195 WeakPolarHBondContact CA-O 3.19Å; I185-L196 HydrophobicContact CD1-CB 4.48Å; I185-L196 HydrophobicContact CG1-CB 3.73Å
186R98.6Very high96.9Very high49 Ų4942.6 Ų42.619%0.18520%0.202CC..EExtended strand (participates in β ladder)trans-134.7133.5164.5-65.2-66.2169.9-127.519.5110.9E103 L143 S144 Y194 V195 I240 F242E103-R186 IonicContact OE2-NH1 2.69Å; L143-R186 PolarHBondContact O-NH1 3.04Å; S144-R186 WeakPolarHBondContact OG-CA 3.24Å; R186-Y194 CarbonylContact O-C 3.59Å; R186-Y194 VanDerWaalsContact O-CA 3.25Å; R186-Y194 WeakPolarHBondContact O-CA 3.4Å; R186-Y194 WeakPolarHBondContact O-CB 3.43Å; R186-V195 PolarHBondContact N-O 3.46Å; R186-V195 PolarHBondContact O-N 2.98Å; R186-I240 HydrophobicContact CB-CB 4.31Å; R186-I240 HydrophobicContact CB-CG2 3.89Å; R186-I240 HydrophobicContact CG-CB 3.77Å; R186-I240 HydrophobicContact CG-CG2 3.82Å; R186-I240 WeakPolarHBondContact CG-O 3.08Å; R186-F242 HydrophobicContact CB-CD2 3.89Å; R186-F242 HydrophobicContact CB-CE2 4.06Å
187A97.8Very high97.1Very high10 Ų1042.2 Ų42.28%0.08320%0.199CC..EExtended strand (participates in β ladder)trans-68152.3169.900000111.3S144 V145 A146 I151 F242S144-A187 PolarHBondContact OG-N 3.13Å; V145-A187 WeakPolarHBondContact O-CB 3.27Å; A146-A187 HydrophobicContact CB-CB 3.62Å; I151-A187 HydrophobicContact CD1-CB 4.25Å; A187-F242 WeakPolarHBondContact O-CD2 3.33Å; A187-F242 WeakPolarHBondContact O-CE2 3.31Å
188F96.2Very high97.3Very high2 Ų239.3 Ų39.31%0.00918%0.179CC..  trans-71.6140.4167.3-80.1-113.5000110.3N190 K191 G193 V195 V205 F242 P263 F264F188-N190 VanDerWaalsContact CB-OD1 3.22Å; F188-N190 WeakPolarHBondContact CB-OD1 3.48Å; F188-N190 PolarHBondContact O-N 3.36Å; F188-K191 WeakPolarHBondContact O-CA 3.34Å; F188-K191 PolarHBondContact O-N 3.34Å; F188-G193 VanDerWaalsContact CD2-C 3.41Å; F188-G193 PolarHBondContact N-O 3.19Å; F188-V195 HydrophobicContact CD2-CG2 4.41Å; F188-V195 HydrophobicContact CE2-CG2 3.69Å; F188-V195 HydrophobicContact CZ-CG2 4.08Å; F188-V205 HydrophobicContact CE2-CG1 4.03Å; F188-V205 HydrophobicContact CZ-CG1 3.76Å; F188-F242 HydrophobicContact CB-CE1 4.4Å; F188-F242 HydrophobicContact CB-CZ 4.23Å; F188-F242 AromaticContact CD1-CE1 3.63Å; F188-F242 HydrophobicContact CD1-CE1 3.63Å; F188-F242 AromaticContact CD1-CZ 3.81Å; F188-F242 HydrophobicContact CD1-CZ 3.81Å; F188-F242 HydrophobicContact CD2-CE1 4.24Å; F188-F242 HydrophobicContact CD2-CE2 4.31Å; F188-F242 AromaticContact CD2-CZ 3.55Å; F188-F242 HydrophobicContact CD2-CZ 3.55Å; F188-F242 AromaticContact CE1-CE1 3.92Å; F188-F242 HydrophobicContact CE1-CE1 3.92Å; F188-F242 HydrophobicContact CE1-CZ 4.04Å; F188-F242 AromaticContact CE2-CZ 3.82Å; F188-F242 HydrophobicContact CE2-CZ 3.82Å; F188-F242 AromaticContact CG-CE1 3.82Å; F188-F242 HydrophobicContact CG-CE1 3.82Å; F188-F242 HydrophobicContact CG-CE2 4.45Å; F188-F242 AromaticContact CG-CZ 3.56Å; F188-F242 HydrophobicContact CG-CZ 3.56Å; F188-F242 HydrophobicContact CZ-CE1 4.36Å; F188-F242 HydrophobicContact CZ-CZ 4.05Å; F188-P263 HydrophobicContact CE1-CB 3.75Å; F188-P263 HydrophobicContact CE1-CG 3.56Å; F188-P263 HydrophobicContact CZ-CB 3.68Å; F188-P263 HydrophobicContact CZ-CG 4.01Å; F188-F264 AromaticContact CD1-CZ 3.97Å; F188-F264 HydrophobicContact CD1-CZ 3.97Å; F188-F264 HydrophobicContact CE1-CE1 4.05Å; F188-F264 HydrophobicContact CE1-CE2 4.28Å; F188-F264 AromaticContact CE1-CZ 3.61Å; F188-F264 HydrophobicContact CE1-CZ 3.61Å
189P94.4Very high97.3Very high55 Ų5542 Ų4236%0.35719%0.192SC..THydrogen-bonded Turntrans-55.1-34.8171-26.434.4000113.2K191 F242P189-K191 PolarHBondContact O-N 2.96Å; P189-F242 VanDerWaalsContact CD-CD1 3.46Å; P189-F242 HydrophobicContact CG-CB 3.78Å; P189-F242 HydrophobicContact CG-CD1 4.21Å; P189-F242 HydrophobicContact CG-CG 4.15Å
190N94.1Very high97.3Very high54 Ų5434.9 Ų34.929%0.28916%0.162SC..THydrogen-bonded Turntrans-74.72.7174.676.49.9000115.3F188 Q192 N247F188-N190 VanDerWaalsContact CB-OD1 3.22Å; F188-N190 WeakPolarHBondContact CB-OD1 3.48Å; F188-N190 PolarHBondContact O-N 3.36Å; N190-Q192 HydrophobicContact CB-CG 4.49Å; N190-Q192 PolarHBondContact ND2-OE1 3.16Å; N190-Q192 VanDerWaalsContact ND2-OE1 3.11Å; N190-Q192 PolarHBondContact O-N 2.68Å; N190-Q192 VanDerWaalsContact OD1-CB 3.27Å; N190-Q192 WeakPolarHBondContact OD1-CB 3.31Å; N190-Q192 WeakPolarHBondContact OD1-CG 3.36Å; N190-Q192 PolarHBondContact OD1-N 2.71Å; N190-N247 VanDerWaalsContact CB-OD1 3.27Å; N190-N247 WeakPolarHBondContact CB-OD1 3.49Å; N190-N247 PolarHBondContact N-OD1 2.86Å
191K95.2Very high97.3Very high96 Ų9628.6 Ų28.642%0.41714%0.137SC..SBendtrans62.39.7175.8-53.6171.5-177.7175.60115.7E107 F188 P189E107-K191 VanDerWaalsContact OE1-CE 3.28Å; E107-K191 WeakPolarHBondContact OE1-CE 3.23Å; E107-K191 IonicContact OE1-NZ 3.64Å; E107-K191 PolarHBondContact OE1-NZ 3.21Å; F188-K191 WeakPolarHBondContact O-CA 3.34Å; F188-K191 PolarHBondContact O-N 3.34Å; P189-K191 PolarHBondContact O-N 2.96Å
192Q94.8Very high97.3Very high102 Ų10228.9 Ų28.948%0.47714%0.135SC..SBendtrans-77.3-19.6-178.8-65.3176-6.200114.1N190 Y207 L208N190-Q192 HydrophobicContact CB-CG 4.49Å; N190-Q192 PolarHBondContact ND2-OE1 3.16Å; N190-Q192 VanDerWaalsContact ND2-OE1 3.11Å; N190-Q192 PolarHBondContact O-N 2.68Å; N190-Q192 VanDerWaalsContact OD1-CB 3.27Å; N190-Q192 WeakPolarHBondContact OD1-CB 3.31Å; N190-Q192 WeakPolarHBondContact OD1-CG 3.36Å; N190-Q192 PolarHBondContact OD1-N 2.71Å; Q192-Y207 HydrophobicContact CB-CD1 4.49Å; Q192-L208 PolarHBondContact O-N 2.91Å
193G96.3Very high97.4Very high0 Ų028.8 Ų28.80%014%0.135CC..EExtended strand (participates in β ladder)trans-171.9-167.5-164.800000114F188 E206F188-G193 VanDerWaalsContact CD2-C 3.41Å; F188-G193 PolarHBondContact N-O 3.19Å; G193-E206 CarbonylContact C-O 3.53Å; G193-E206 WeakPolarHBondContact CA-O 3.44Å
194Y98.2Very high97.4Very high2 Ų225.5 Ų25.51%0.00812%0.122CC..EExtended strand (participates in β ladder)trans-147.1156.317157.2-82.6000111.1I151 V159 R174 I185 R186 L196 E206 L208I151-Y194 HydrophobicContact CD1-CD1 3.72Å; I151-Y194 HydrophobicContact CD1-CG 3.92Å; I151-Y194 HydrophobicContact CG2-CD1 4.26Å; I151-Y194 HydrophobicContact CG2-CD2 4.35Å; I151-Y194 HydrophobicContact CG2-CE1 4.46Å; I151-Y194 HydrophobicContact CG2-CG 4.22Å; V159-Y194 HydrophobicContact CG1-CE2 4.03Å; R174-Y194 WeakPolarHBondContact CD-OH 3.47Å; R174-Y194 PolarHBondContact NH1-OH 2.65Å; I185-Y194 HydrophobicContact CG2-CD2 4.1Å; I185-Y194 HydrophobicContact CG2-CG 4.44Å; R186-Y194 CarbonylContact O-C 3.59Å; R186-Y194 VanDerWaalsContact O-CA 3.25Å; R186-Y194 WeakPolarHBondContact O-CA 3.4Å; R186-Y194 WeakPolarHBondContact O-CB 3.43Å; Y194-L196 HydrophobicContact CD2-CB 4.43Å; Y194-L196 HydrophobicContact CD2-CD2 4.45Å; Y194-L196 HydrophobicContact CE2-CD2 3.85Å; Y194-E206 HydrophobicContact CD1-CB 4.09Å; Y194-E206 HydrophobicContact CD2-CB 3.91Å; Y194-E206 HydrophobicContact CD2-CG 4.37Å; Y194-E206 HydrophobicContact CE1-CB 3.71Å; Y194-E206 HydrophobicContact CE2-CB 3.51Å; Y194-E206 HydrophobicContact CE2-CG 3.66Å; Y194-E206 HydrophobicContact CG-CB 4.18Å; Y194-E206 PolarHBondContact N-O 3.04Å; Y194-E206 PolarHBondContact O-N 2.89Å; Y194-E206 VanDerWaalsContact O-O 3.05Å; Y194-L208 HydrophobicContact CD1-CD2 3.92Å; Y194-L208 HydrophobicContact CD1-CG 4.17Å; Y194-L208 HydrophobicContact CE1-CD2 3.99Å
195V98.6Very high97.4Very high0 Ų025.1 Ų25.10%012%0.12CC..EExtended strand (participates in β ladder)trans-107.6133.7170.8177.30000107.3I185 R186 F188 V203 A204 V205 I240 F242 F249I185-V195 WeakPolarHBondContact CA-O 3.19Å; R186-V195 PolarHBondContact N-O 3.46Å; R186-V195 PolarHBondContact O-N 2.98Å; F188-V195 HydrophobicContact CD2-CG2 4.41Å; F188-V195 HydrophobicContact CE2-CG2 3.69Å; F188-V195 HydrophobicContact CZ-CG2 4.08Å; V195-V203 HydrophobicContact CG1-CG1 3.26Å; V195-A204 WeakPolarHBondContact CA-O 3.34Å; V195-V205 HydrophobicContact CG2-CG2 4.35Å; V195-I240 HydrophobicContact CB-CD1 4.43Å; V195-I240 HydrophobicContact CG1-CD1 3.87Å; V195-I240 HydrophobicContact CG1-CG1 4.5Å; V195-I240 HydrophobicContact CG1-CG2 4.34Å; V195-F242 HydrophobicContact CB-CE2 4.18Å; V195-F242 HydrophobicContact CB-CZ 4.3Å; V195-F242 HydrophobicContact CG2-CE2 3.91Å; V195-F242 HydrophobicContact CG2-CZ 3.53Å; V195-F249 HydrophobicContact CG1-CD2 4.2Å; V195-F249 HydrophobicContact CG1-CE2 3.79Å; V195-F249 HydrophobicContact CG1-CZ 4.07Å; V195-F249 HydrophobicContact CG2-CD1 4.31Å; V195-F249 HydrophobicContact CG2-CE1 4.17Å; V195-F249 HydrophobicContact CG2-CZ 4.29Å
196L98.3Very high97.4Very high1 Ų125.7 Ų25.71%0.00512%0.122CC..EExtended strand (participates in β ladder)trans-124.8141.9176.881.698.3000111.1S176 L178 T182 C184 I185 Y194 V203 A204 E206S176-L196 VanDerWaalsContact OG-CD1 3.27Å; S176-L196 WeakPolarHBondContact OG-CD1 3.42Å; L178-L196 HydrophobicContact CB-CD1 4.34Å; L178-L196 HydrophobicContact CD1-CD1 3.59Å; L178-L196 HydrophobicContact CD1-CG 4.43Å; L178-L196 HydrophobicContact CG-CD1 3.89Å; T182-L196 HydrophobicContact CG2-CD1 4.23Å; C184-L196 CarbonylContact O-C 3.57Å; C184-L196 WeakPolarHBondContact O-CA 3.47Å; I185-L196 HydrophobicContact CD1-CB 4.48Å; I185-L196 HydrophobicContact CG1-CB 3.73Å; Y194-L196 HydrophobicContact CD2-CB 4.43Å; Y194-L196 HydrophobicContact CD2-CD2 4.45Å; Y194-L196 HydrophobicContact CE2-CD2 3.85Å; L196-V203 CarbonylContact O-C 3.59Å; L196-V203 VanDerWaalsContact O-CA 3.31Å; L196-V203 WeakPolarHBondContact O-CA 3.32Å; L196-A204 HydrophobicContact CD2-CB 4.37Å; L196-A204 HydrophobicContact CG-CB 4.17Å; L196-A204 PolarHBondContact N-O 3.12Å; L196-A204 PolarHBondContact O-N 3.29Å; L196-E206 HydrophobicContact CD2-CG 3.83Å
197S98.7Very high97.3Very high0 Ų024.1 Ų24.10%012%0.117CC..EExtended strand (participates in β ladder)trans-113.7166.6178.578.10000112.1T182 R183 C184 V237T182-S197 WeakPolarHBondContact CA-O 3.32Å; R183-S197 PolarHBondContact N-O 3.4Å; C184-S197 WeakPolarHBondContact CB-OG 3.42Å; C184-S197 PolarHBondContact N-OG 3.37Å; C184-S197 PolarHBondContact O-N 3.3Å; S197-V237 WeakPolarHBondContact CB-O 3.4Å; S197-V237 PolarHBondContact OG-O 2.9Å
198S98.4Very high97.3Very high0 Ų023.9 Ų23.90%011%0.114CC..EExtended strand (participates in β ladder)trans-142.4170.7-179.662.70000112.3L178 Q181 E200 R202 V237L178-S198 WeakPolarHBondContact CD1-OG 3.46Å; Q181-S198 VanDerWaalsContact O-CA 3.24Å; Q181-S198 WeakPolarHBondContact O-CA 3.47Å; Q181-S198 WeakPolarHBondContact O-CB 3.27Å; S198-E200 PolarHBondContact O-N 2.75Å; S198-E200 WeakPolarHBondContact OG-CG 3.41Å; S198-E200 PolarHBondContact OG-N 2.99Å; S198-R202 PolarHBondContact N-O 3.01Å; S198-R202 PolarHBondContact OG-O 3.02Å; S198-V237 PolarHBondContact O-N 3.01Å; S198-V237 VanDerWaalsContact O-N 3.13Å
199I97.9Very high97.3Very high58 Ų5827.2 Ų27.230%0.29713%0.132SC..THydrogen-bonded Turntrans-69.8-13.1171.764.6171000113.8Q181 G201 P236Q181-I199 HydrophobicContact CB-CD1 3.85Å; Q181-I199 HydrophobicContact CB-CG1 4.04Å; Q181-I199 HydrophobicContact CB-CG2 4.28Å; Q181-I199 PolarHBondContact O-N 2.59Å; Q181-I199 VanDerWaalsContact O-N 3.1Å; I199-G201 PolarHBondContact O-N 3.3Å; I199-P236 HydrophobicContact CB-CB 4.38Å; I199-P236 HydrophobicContact CB-CG 4.25Å; I199-P236 HydrophobicContact CG2-CB 4.36Å; I199-P236 HydrophobicContact CG2-CG 4.48Å
200E97.6Very high97.3Very high22 Ų2229.1 Ų29.110%0.10314%0.144CC..THydrogen-bonded Turntrans-90.527.1-174.766157.3132.800114.8K179 Y180 S198 R202 R225 V234K179-E200 PolarHBondContact N-OE1 2.88Å; Y180-E200 HydrophobicContact CD2-CB 3.56Å; Y180-E200 VanDerWaalsContact CD2-CD 3.41Å; Y180-E200 HydrophobicContact CD2-CG 3.73Å; Y180-E200 WeakPolarHBondContact CD2-OE1 3.41Å; Y180-E200 HydrophobicContact CE2-CB 4.16Å; Y180-E200 HydrophobicContact CG-CB 3.79Å; Y180-E200 HydrophobicContact CG-CG 4.18Å; S198-E200 PolarHBondContact O-N 2.75Å; S198-E200 WeakPolarHBondContact OG-CG 3.41Å; S198-E200 PolarHBondContact OG-N 2.99Å; E200-R202 VanDerWaalsContact C-N 3.33Å; E200-R202 VanDerWaalsContact CD-CD 3.44Å; E200-R202 HydrophobicContact CG-CB 4.08Å; E200-R202 HydrophobicContact CG-CG 3.98Å; E200-R202 PolarHBondContact O-N 3.08Å; E200-R202 IonicContact OE1-NE 3.81Å; E200-R202 WeakPolarHBondContact OE2-CD 3.04Å; E200-R202 IonicContact OE2-CZ 2.79Å; E200-R202 IonicContact OE2-NE 3.51Å; E200-R202 PolarHBondContact OE2-NE 3.4Å; E200-R225 PolarHBondContact O-NH2 2.96Å; E200-V234 VanDerWaalsContact O-CG1 3.25Å; E200-V234 WeakPolarHBondContact O-CG1 3.38Å
201G98.1Very high97.4Very high0 Ų028.7 Ų28.70%015%0.145CC..SBendtrans54.750.2-17800000112.2I199 C223 R225 Y235I199-G201 PolarHBondContact O-N 3.3Å; G201-C223 CarbonylContact C-O 3.58Å; G201-C223 WeakPolarHBondContact CA-O 3.42Å; G201-C223 PolarHBondContact O-N 3.26Å; G201-R225 PolarHBondContact O-NE 3.23Å; G201-R225 VanDerWaalsContact O-NE 3.14Å; G201-Y235 WeakPolarHBondContact CA-O 3.28Å; G201-Y235 PolarHBondContact N-O 3.05Å; G201-Y235 VanDerWaalsContact N-O 3.15Å
202R98.6Very high97.4Very high76 Ų7630.6 Ų30.629%0.28716%0.156SC..EExtended strand (participates in β ladder)trans-147.8152.8178.9-68.5-167.3-168.5-962.1112.9L178 S198 E200 F221L178-R202 HydrophobicContact CD1-CB 4.16Å; L178-R202 HydrophobicContact CD2-CB 3.8Å; S198-R202 PolarHBondContact N-O 3.01Å; S198-R202 PolarHBondContact OG-O 3.02Å; E200-R202 VanDerWaalsContact C-N 3.33Å; E200-R202 VanDerWaalsContact CD-CD 3.44Å; E200-R202 HydrophobicContact CG-CB 4.08Å; E200-R202 HydrophobicContact CG-CG 3.98Å; E200-R202 PolarHBondContact O-N 3.08Å; E200-R202 IonicContact OE1-NE 3.81Å; E200-R202 WeakPolarHBondContact OE2-CD 3.04Å; E200-R202 IonicContact OE2-CZ 2.79Å; E200-R202 IonicContact OE2-NE 3.51Å; E200-R202 PolarHBondContact OE2-NE 3.4Å; R202-F221 VanDerWaalsContact CA-O 3.29Å; R202-F221 WeakPolarHBondContact CA-O 3.22Å; R202-F221 WeakPolarHBondContact CB-O 3.38Å
203V98.7Very high97.5Very high0 Ų032.8 Ų32.80%017%0.166CC..EExtended strand (participates in β ladder)trans-130145.4169.51650000109.4V195 L196 A220 F221 V237 F249 T251V195-V203 HydrophobicContact CG1-CG1 3.26Å; L196-V203 CarbonylContact O-C 3.59Å; L196-V203 VanDerWaalsContact O-CA 3.31Å; L196-V203 WeakPolarHBondContact O-CA 3.32Å; V203-A220 CarbonylContact O-C 3.6Å; V203-A220 VanDerWaalsContact O-CA 3.3Å; V203-A220 WeakPolarHBondContact O-CA 3.23Å; V203-F221 HydrophobicContact CB-CE1 3.96Å; V203-F221 HydrophobicContact CB-CE2 4.22Å; V203-F221 HydrophobicContact CB-CZ 3.75Å; V203-F221 HydrophobicContact CG1-CE1 3.7Å; V203-F221 HydrophobicContact CG1-CZ 3.7Å; V203-F221 PolarHBondContact N-O 3.18Å; V203-F221 PolarHBondContact O-N 3.49Å; V203-V237 HydrophobicContact CG2-CG1 3.97Å; V203-F249 HydrophobicContact CG1-CE2 4.15Å; V203-F249 HydrophobicContact CG1-CZ 4.34Å; V203-T251 HydrophobicContact CG2-CG2 4.11Å
204A98.6Very high97.5Very high0 Ų034 Ų340%017%0.174CC..EExtended strand (participates in β ladder)trans-121.3143.8170.900000111.5S177 L178 V195 L196 Y219 A220S177-A204 VanDerWaalsContact OG-CB 3.3Å; S177-A204 WeakPolarHBondContact OG-CB 3.38Å; L178-A204 HydrophobicContact CD1-CB 4.32Å; L178-A204 HydrophobicContact CD2-CB 3.93Å; L178-A204 HydrophobicContact CG-CB 3.96Å; V195-A204 WeakPolarHBondContact CA-O 3.34Å; L196-A204 HydrophobicContact CD2-CB 4.37Å; L196-A204 HydrophobicContact CG-CB 4.17Å; L196-A204 PolarHBondContact N-O 3.12Å; L196-A204 PolarHBondContact O-N 3.29Å; A204-Y219 WeakPolarHBondContact CA-O 3.39Å; A204-A220 HydrophobicContact CB-CB 3.82Å
205V98.4Very high97.4Very high0 Ų036.3 Ų36.30%018%0.184CC..EExtended strand (participates in β ladder)trans-105.3115.1175.5-1780000108.4F188 V195 Y207 K218 Y219 F221 P263F188-V205 HydrophobicContact CE2-CG1 4.03Å; F188-V205 HydrophobicContact CZ-CG1 3.76Å; V195-V205 HydrophobicContact CG2-CG2 4.35Å; V205-Y207 HydrophobicContact CG1-CE2 4.34Å; V205-K218 WeakPolarHBondContact O-CA 3.41Å; V205-Y219 HydrophobicContact CB-CD1 3.96Å; V205-Y219 HydrophobicContact CB-CE1 3.64Å; V205-Y219 HydrophobicContact CG1-CE1 4.09Å; V205-Y219 HydrophobicContact CG2-CD1 4.28Å; V205-Y219 HydrophobicContact CG2-CE1 3.59Å; V205-Y219 HydrophobicContact CG2-CE2 4.33Å; V205-Y219 PolarHBondContact N-O 3.2Å; V205-Y219 PolarHBondContact O-N 3.48Å; V205-F221 HydrophobicContact CG2-CE1 4.33Å; V205-P263 HydrophobicContact CG1-CB 4.5Å
206E98.1Very high97.3Very high12 Ų1243.1 Ų43.16%0.05621%0.214CC..EExtended strand (participates in β ladder)trans-115.8144.2-176.3-70.2-71.2144.900110.5R174 S177 G193 Y194 L196 K218R174-E206 IonicContact NH1-OE2 3.31Å; R174-E206 PolarHBondContact NH1-OE2 2.96Å; S177-E206 WeakPolarHBondContact CB-OE1 3.45Å; S177-E206 PolarHBondContact OG-OE1 2.84Å; G193-E206 CarbonylContact C-O 3.53Å; G193-E206 WeakPolarHBondContact CA-O 3.44Å; Y194-E206 HydrophobicContact CD1-CB 4.09Å; Y194-E206 HydrophobicContact CD2-CB 3.91Å; Y194-E206 HydrophobicContact CD2-CG 4.37Å; Y194-E206 HydrophobicContact CE1-CB 3.71Å; Y194-E206 HydrophobicContact CE2-CB 3.51Å; Y194-E206 HydrophobicContact CE2-CG 3.66Å; Y194-E206 HydrophobicContact CG-CB 4.18Å; Y194-E206 PolarHBondContact N-O 3.04Å; Y194-E206 PolarHBondContact O-N 2.89Å; Y194-E206 VanDerWaalsContact O-O 3.05Å; L196-E206 HydrophobicContact CD2-CG 3.83Å; E206-K218 WeakPolarHBondContact OE2-CD 3.48Å; E206-K218 WeakPolarHBondContact OE2-CE 3.45Å; E206-K218 IonicContact OE2-NZ 3.29Å; E206-K218 PolarHBondContact OE2-NZ 3.46Å
207Y97.3Very high97.2Very high16 Ų1648.5 Ų48.56%0.06324%0.237CC..EExtended strand (participates in β ladder)trans-109.5147.2175.9-64.9-77.9000111.1R174 Q192 V205 V214 K217 K218R174-Y207 VanDerWaalsContact CZ-O 3.23Å; R174-Y207 PolarHBondContact NH1-O 2.98Å; R174-Y207 PolarHBondContact NH2-O 3.06Å; Q192-Y207 HydrophobicContact CB-CD1 4.49Å; V205-Y207 HydrophobicContact CG1-CE2 4.34Å; Y207-V214 HydrophobicContact CD1-CG1 4.23Å; Y207-V214 HydrophobicContact CD2-CG1 4.15Å; Y207-V214 HydrophobicContact CG-CG1 3.64Å; Y207-K217 HydrophobicContact CD2-CB 4.05Å; Y207-K217 HydrophobicContact CE2-CB 3.55Å; Y207-K218 HydrophobicContact CD2-CG 3.97Å
208L96.7Very high97.1Very high6 Ų651.3 Ų51.33%0.03125%0.249CC..SBendtrans-84.4-33-175.5-74.8164.7000113A146 I151 V161 Q172 R174 Q192 Y194A146-L208 HydrophobicContact CB-CD1 3.97Å; I151-L208 HydrophobicContact CD1-CD1 4.24Å; I151-L208 HydrophobicContact CD1-CD2 4.11Å; I151-L208 HydrophobicContact CG1-CD2 4.39Å; V161-L208 HydrophobicContact CG1-CD2 3.93Å; V161-L208 HydrophobicContact CG2-CD2 3.87Å; Q172-L208 PolarHBondContact NE2-O 3.14Å; R174-L208 PolarHBondContact NH2-O 3.29Å; Q192-L208 PolarHBondContact O-N 2.91Å; Y194-L208 HydrophobicContact CD1-CD2 3.92Å; Y194-L208 HydrophobicContact CD1-CG 4.17Å; Y194-L208 HydrophobicContact CE1-CD2 3.99Å
209D96.1Very high97Very high72 Ų7253.3 Ų53.339%0.38526%0.257SS..  trans-59.8124.7170170.720.3000110.4S211 V214 Q215D209-S211 VanDerWaalsContact C-N 3.29Å; D209-S211 PolarHBondContact O-N 3.14Å; D209-S211 VanDerWaalsContact OD1-CB 3.31Å; D209-S211 WeakPolarHBondContact OD1-CB 3.49Å; D209-S211 PolarHBondContact OD1-N 2.86Å; D209-S211 PolarHBondContact OD1-OG 2.67Å; D209-S211 VanDerWaalsContact OD2-CB 3.32Å; D209-S211 WeakPolarHBondContact OD2-CB 3.41Å; D209-S211 PolarHBondContact OD2-OG 2.91Å; D209-V214 HydrophobicContact CB-CB 4.39Å; D209-V214 HydrophobicContact CB-CG1 4.13Å; D209-V214 VanDerWaalsContact OD2-CG2 3.26Å; D209-V214 WeakPolarHBondContact OD2-CG2 3.33Å; D209-Q215 VanDerWaalsContact O-CD 3.29Å; D209-Q215 PolarHBondContact O-NE2 3.38Å
210P94.4Very high97.1Very high94 Ų9452.9 Ų52.961%0.6126%0.262SS*.  trans-76-6.5177.532.7-37.3000114.6Q212 Q215P210-Q212 PolarHBondContact O-N 3.5Å; P210-Q215 WeakPolarHBondContact O-CG 3.36Å
211S96.8Very high97.1Very high45 Ų4553.3 Ų53.332%0.31526%0.264SS..  trans-55.3138-17779.40000112.6D209 E213 V214 Q215D209-S211 VanDerWaalsContact C-N 3.29Å; D209-S211 PolarHBondContact O-N 3.14Å; D209-S211 VanDerWaalsContact OD1-CB 3.31Å; D209-S211 WeakPolarHBondContact OD1-CB 3.49Å; D209-S211 PolarHBondContact OD1-N 2.86Å; D209-S211 PolarHBondContact OD1-OG 2.67Å; D209-S211 VanDerWaalsContact OD2-CB 3.32Å; D209-S211 WeakPolarHBondContact OD2-CB 3.41Å; D209-S211 PolarHBondContact OD2-OG 2.91Å; S211-E213 PolarHBondContact O-N 3.47Å; S211-E213 VanDerWaalsContact O-N 3.17Å; S211-V214 PolarHBondContact O-N 2.86Å; S211-V214 WeakPolarHBondContact OG-CB 3.5Å; S211-V214 WeakPolarHBondContact OG-CG2 3.32Å; S211-V214 PolarHBondContact OG-N 2.83Å; S211-Q215 WeakPolarHBondContact O-CG 3.43Å; S211-Q215 PolarHBondContact O-N 2.79Å
212Q96.1Very high97.1Very high136 Ų13658.2 Ų58.264%0.63629%0.285SS*.Hα-helixtrans-61.2-32-172.4-159.6-160.774.700112.3P210 Q215 K216P210-Q212 PolarHBondContact O-N 3.5Å; Q212-Q215 PolarHBondContact O-N 3.03Å; Q212-K216 VanDerWaalsContact O-CG 3.27Å; Q212-K216 WeakPolarHBondContact O-CG 3.43Å; Q212-K216 PolarHBondContact O-N 2.83Å; Q212-K216 VanDerWaalsContact O-N 3.1Å
213E96.5Very high97Very high149 Ų14955 Ų5570%0.69627%0.274SS*.Hα-helixtrans-67.5-35.5176.8-58.9-170.5165.600112.7S211S211-E213 PolarHBondContact O-N 3.47Å; S211-E213 VanDerWaalsContact O-N 3.17Å
214V95.6Very high97Very high25 Ų2555.2 Ų55.215%0.15228%0.275CS..Hα-helixtrans-81.9-33.1175.5174.30000111.4Y207 D209 S211 K216 K217Y207-V214 HydrophobicContact CD1-CG1 4.23Å; Y207-V214 HydrophobicContact CD2-CG1 4.15Å; Y207-V214 HydrophobicContact CG-CG1 3.64Å; D209-V214 HydrophobicContact CB-CB 4.39Å; D209-V214 HydrophobicContact CB-CG1 4.13Å; D209-V214 VanDerWaalsContact OD2-CG2 3.26Å; D209-V214 WeakPolarHBondContact OD2-CG2 3.33Å; S211-V214 PolarHBondContact O-N 2.86Å; S211-V214 WeakPolarHBondContact OG-CB 3.5Å; S211-V214 WeakPolarHBondContact OG-CG2 3.32Å; S211-V214 PolarHBondContact OG-N 2.83Å; V214-K216 VanDerWaalsContact C-N 3.26Å; V214-K216 PolarHBondContact O-N 2.7Å; V214-K217 WeakPolarHBondContact O-CB 3.37Å; V214-K217 PolarHBondContact O-N 2.66Å
215Q95.9Very high96.9Very high51 Ų5158 Ų5824%0.23829%0.286CS..Hα-helixtrans-59.7-36.3170.5-55.7-29.2-81.500112D209 P210 S211 Q212 K217 K218D209-Q215 VanDerWaalsContact O-CD 3.29Å; D209-Q215 PolarHBondContact O-NE2 3.38Å; P210-Q215 WeakPolarHBondContact O-CG 3.36Å; S211-Q215 WeakPolarHBondContact O-CG 3.43Å; S211-Q215 PolarHBondContact O-N 2.79Å; Q212-Q215 PolarHBondContact O-N 3.03Å; Q215-K217 PolarHBondContact O-N 3.49Å; Q215-K218 WeakPolarHBondContact O-CB 3.21Å; Q215-K218 VanDerWaalsContact O-CG 3.27Å; Q215-K218 WeakPolarHBondContact O-CG 3.29Å; Q215-K218 PolarHBondContact O-N 3.29Å; Q215-K218 VanDerWaalsContact OE1-NZ 3.07Å
216K95.8Very high96.8Very high143 Ų14359.3 Ų59.362%0.62229%0.293SS*.THydrogen-bonded Turntrans-63.2-18.3175.4-74.1165.5-169.7166.80114.2Q212 V214Q212-K216 VanDerWaalsContact O-CG 3.27Å; Q212-K216 WeakPolarHBondContact O-CG 3.43Å; Q212-K216 PolarHBondContact O-N 2.83Å; Q212-K216 VanDerWaalsContact O-N 3.1Å; V214-K216 VanDerWaalsContact C-N 3.26Å; V214-K216 PolarHBondContact O-N 2.7Å
217K96.1Very high96.6Very high114 Ų11466.6 Ų66.650%0.49632%0.324SS..THydrogen-bonded Turntrans-80.5-23.4-179.7-63.2175.8-173.6175.90112.9Y207 V214 Q215 K266Y207-K217 HydrophobicContact CD2-CB 4.05Å; Y207-K217 HydrophobicContact CE2-CB 3.55Å; V214-K217 WeakPolarHBondContact O-CB 3.37Å; V214-K217 PolarHBondContact O-N 2.66Å; Q215-K217 PolarHBondContact O-N 3.49Å; K217-K266 PolarHBondContact O-NZ 3.31Å
218K96.7Very high96.4Very high58 Ų5869.5 Ų69.525%0.25234%0.338SS..  trans-53.3147.8179.8-64.3179.9177.6-166.70112V205 E206 Y207 Q215V205-K218 WeakPolarHBondContact O-CA 3.41Å; E206-K218 WeakPolarHBondContact OE2-CD 3.48Å; E206-K218 WeakPolarHBondContact OE2-CE 3.45Å; E206-K218 IonicContact OE2-NZ 3.29Å; E206-K218 PolarHBondContact OE2-NZ 3.46Å; Y207-K218 HydrophobicContact CD2-CG 3.97Å; Q215-K218 WeakPolarHBondContact O-CB 3.21Å; Q215-K218 VanDerWaalsContact O-CG 3.27Å; Q215-K218 WeakPolarHBondContact O-CG 3.29Å; Q215-K218 PolarHBondContact O-N 3.29Å; Q215-K218 VanDerWaalsContact OE1-NZ 3.07Å
219Y98.1Very high96.2Very high43 Ų4379 Ų7917%0.16938%0.382CS..EExtended strand (participates in β ladder)trans-161.4161.517570-74.2000111.5A204 V205 F221 P263 K266A204-Y219 WeakPolarHBondContact CA-O 3.39Å; V205-Y219 HydrophobicContact CB-CD1 3.96Å; V205-Y219 HydrophobicContact CB-CE1 3.64Å; V205-Y219 HydrophobicContact CG1-CE1 4.09Å; V205-Y219 HydrophobicContact CG2-CD1 4.28Å; V205-Y219 HydrophobicContact CG2-CE1 3.59Å; V205-Y219 HydrophobicContact CG2-CE2 4.33Å; V205-Y219 PolarHBondContact N-O 3.2Å; V205-Y219 PolarHBondContact O-N 3.48Å; Y219-F221 HydrophobicContact CD2-CD1 4.09Å; Y219-F221 AromaticContact CE2-CD1 3.59Å; Y219-F221 HydrophobicContact CE2-CD1 3.59Å; Y219-F221 HydrophobicContact CE2-CE1 4.1Å; Y219-F221 HydrophobicContact CE2-CG 4.48Å; Y219-P263 WeakPolarHBondContact CE1-O 3.47Å; Y219-P263 WeakPolarHBondContact OH-CA 3.35Å; Y219-P263 PolarHBondContact OH-O 2.73Å; Y219-K266 HydrophobicContact CD1-CD 3.75Å; Y219-K266 HydrophobicContact CD1-CG 4.35Å; Y219-K266 VanDerWaalsContact CD1-NZ 3.25Å; Y219-K266 HydrophobicContact CD2-CD 4.04Å; Y219-K266 HydrophobicContact CE1-CD 3.71Å; Y219-K266 HydrophobicContact CE1-CG 3.77Å; Y219-K266 HydrophobicContact CE2-CB 4.01Å; Y219-K266 HydrophobicContact CE2-CD 4.01Å; Y219-K266 HydrophobicContact CE2-CG 4.03Å; Y219-K266 HydrophobicContact CG-CD 3.92Å
220A98.3Very high96Very high48 Ų4878 Ų7840%0.39739%0.39SS..EExtended strand (participates in β ladder)trans-129.5148.3172.300000110.5L178 V203 A204L178-A220 HydrophobicContact CD2-CB 3.81Å; V203-A220 CarbonylContact O-C 3.6Å; V203-A220 VanDerWaalsContact O-CA 3.3Å; V203-A220 WeakPolarHBondContact O-CA 3.23Å; A204-A220 HydrophobicContact CB-CB 3.82Å
221F98.5Very high96.1Very high31 Ų3178.4 Ų78.414%0.13639%0.386CS..EExtended strand (participates in β ladder)trans-137158.8-176.360.5-84.6000112.2R202 V203 V205 Y219 C223 F249 W261R202-F221 VanDerWaalsContact CA-O 3.29Å; R202-F221 WeakPolarHBondContact CA-O 3.22Å; R202-F221 WeakPolarHBondContact CB-O 3.38Å; V203-F221 HydrophobicContact CB-CE1 3.96Å; V203-F221 HydrophobicContact CB-CE2 4.22Å; V203-F221 HydrophobicContact CB-CZ 3.75Å; V203-F221 HydrophobicContact CG1-CE1 3.7Å; V203-F221 HydrophobicContact CG1-CZ 3.7Å; V203-F221 PolarHBondContact N-O 3.18Å; V203-F221 PolarHBondContact O-N 3.49Å; V205-F221 HydrophobicContact CG2-CE1 4.33Å; Y219-F221 HydrophobicContact CD2-CD1 4.09Å; Y219-F221 AromaticContact CE2-CD1 3.59Å; Y219-F221 HydrophobicContact CE2-CD1 3.59Å; Y219-F221 HydrophobicContact CE2-CE1 4.1Å; Y219-F221 HydrophobicContact CE2-CG 4.48Å; F221-C223 HydrophobicContact CD2-CB 4.22Å; F221-C223 HydrophobicContact CE2-CB 4.03Å; F221-F249 HydrophobicContact CE1-CZ 4.26Å; F221-F249 HydrophobicContact CZ-CE2 4.28Å; F221-F249 AromaticContact CZ-CZ 3.9Å; F221-F249 HydrophobicContact CZ-CZ 3.9Å; F221-W261 HydrophobicContact CD2-CE3 4.22Å; F221-W261 HydrophobicContact CD2-CH2 4.02Å; F221-W261 AromaticContact CD2-CZ3 3.83Å; F221-W261 HydrophobicContact CD2-CZ3 3.83Å; F221-W261 AromaticContact CE2-CD2 3.68Å; F221-W261 HydrophobicContact CE2-CD2 3.68Å; F221-W261 AromaticContact CE2-CE2 3.76Å; F221-W261 AromaticContact CE2-CE3 3.56Å; F221-W261 HydrophobicContact CE2-CE3 3.56Å; F221-W261 HydrophobicContact CE2-CG 4.47Å; F221-W261 AromaticContact CE2-CH2 3.68Å; F221-W261 HydrophobicContact CE2-CH2 3.68Å; F221-W261 AromaticContact CE2-CZ2 3.8Å; F221-W261 HydrophobicContact CE2-CZ2 3.8Å; F221-W261 AromaticContact CE2-CZ3 3.54Å; F221-W261 HydrophobicContact CE2-CZ3 3.54Å; F221-W261 AromaticContact CZ-CD2 3.96Å; F221-W261 HydrophobicContact CZ-CD2 3.96Å; F221-W261 HydrophobicContact CZ-CE3 4.04Å; F221-W261 HydrophobicContact CZ-CG 4.31Å; F221-W261 HydrophobicContact CZ-CZ3 4.45Å
222K98.1Very high96Very high104 Ų10480.7 Ų80.745%0.45239%0.391SS..EExtended strand (participates in β ladder)trans-77.9137170.6-78.7-173.4168.4-164.10109.4E232K222-E232 IonicContact NZ-OE1 2.67Å; K222-E232 PolarHBondContact NZ-OE1 2.84Å; K222-E232 IonicContact NZ-OE2 2.75Å; K222-E232 PolarHBondContact NZ-OE2 3.34Å
223C97.2Very high96Very high8 Ų877.6 Ų77.65%0.05438%0.377CS..  trans-152.4162.2171.851.80000109.4G201 F221 W261G201-C223 CarbonylContact C-O 3.58Å; G201-C223 WeakPolarHBondContact CA-O 3.42Å; G201-C223 PolarHBondContact O-N 3.26Å; F221-C223 HydrophobicContact CD2-CB 4.22Å; F221-C223 HydrophobicContact CE2-CB 4.03Å; C223-W261 HydrophobicContact CB-CH2 3.93Å; C223-W261 HydrophobicContact CB-CZ2 3.6Å
224H98.3Very high96Very high5 Ų573.4 Ų73.42%0.02336%0.361CS..SBendtrans52.561.5-178.6-55.5-87000113.6Y235 V237 T251 G253 D255 F257 N259H224-Y235 PolarHBondContact O-N 2.91Å; H224-Y235 VanDerWaalsContact O-N 3.09Å; H224-V237 HydrophobicContact CB-CG2 4.03Å; H224-T251 PolarHBondContact CE1-O 2.7Å; H224-T251 VanDerWaalsContact CE1-O 3.28Å; H224-T251 WeakPolarHBondContact NE2-CB 3.49Å; H224-T251 PolarHBondContact NE2-O 2.78Å; H224-T251 PolarHBondContact NE2-OG1 2.87Å; H224-G253 PolarHBondContact CE1-N 2.82Å; H224-G253 VanDerWaalsContact CE1-N 3.26Å; H224-G253 WeakPolarHBondContact ND1-CA 3.47Å; H224-G253 PolarHBondContact ND1-N 2.83Å; H224-D255 VanDerWaalsContact CA-OD2 3.26Å; H224-D255 WeakPolarHBondContact CA-OD2 3.31Å; H224-D255 IonicContact CE1-OD1 3.71Å; H224-D255 IonicContact CG-OD1 3.83Å; H224-D255 IonicContact CG-OD2 2.82Å; H224-D255 VanDerWaalsContact ND1-CG 3.31Å; H224-D255 IonicContact ND1-OD1 2.61Å; H224-D255 PolarHBondContact ND1-OD1 3.39Å; H224-D255 IonicContact ND1-OD2 3.18Å; H224-D255 PolarHBondContact ND1-OD2 2.85Å; H224-F257 PolarHBondContact CE1-O 3.27Å; H224-N259 PolarHBondContact CE1-ND2 3.23Å; H224-N259 PolarHBondContact NE2-ND2 2.89Å
225R97.1Very high96.2Very high57 Ų5772.9 Ų72.922%0.21536%0.357CS..EExtended strand (participates in β ladder)trans-137.1130.9177.4-63.5-179.2177.4-123.7-5.4108.7E200 G201 E232 H233 V234E200-R225 PolarHBondContact O-NH2 2.96Å; G201-R225 PolarHBondContact O-NE 3.23Å; G201-R225 VanDerWaalsContact O-NE 3.14Å; R225-E232 HydrophobicContact CB-CG 4.23Å; R225-E232 WeakPolarHBondContact CD-OE2 3.38Å; R225-E232 IonicContact CZ-OE2 3.81Å; R225-E232 IonicContact NE-OE2 3.61Å; R225-E232 IonicContact NH1-OE2 3.24Å; R225-E232 PolarHBondContact NH1-OE2 3.16Å; R225-H233 CarbonylContact C-O 3.54Å; R225-H233 VanDerWaalsContact CA-O 3.23Å; R225-H233 WeakPolarHBondContact CA-O 3.21Å; R225-V234 HydrophobicContact CG-CB 4.46Å; R225-V234 HydrophobicContact CG-CG1 4.26Å; R225-V234 HydrophobicContact CG-CG2 4.22Å; R225-V234 VanDerWaalsContact NH1-CG2 3.32Å
226L95.1Very high96.3Very high29 Ų2971.7 Ų71.715%0.15235%0.353CS..EExtended strand (participates in β ladder)trans-116.5149179.3-58.2180000109.4E228 E232 H233 Y235 D255 F257 R274L226-E228 HydrophobicContact CB-CG 4.39Å; L226-E232 CarbonylContact O-C 3.03Å; L226-E232 WeakPolarHBondContact O-CA 3.42Å; L226-H233 PolarHBondContact N-O 2.83Å; L226-H233 PolarHBondContact O-N 2.97Å; L226-Y235 HydrophobicContact CB-CE2 4.04Å; L226-Y235 HydrophobicContact CD1-CE2 4.02Å; L226-Y235 HydrophobicContact CG-CE2 3.91Å; L226-D255 HydrophobicContact CD1-CB 3.99Å; L226-D255 HydrophobicContact CG-CB 4.06Å; L226-F257 HydrophobicContact CD1-CE2 4.34Å; L226-F257 HydrophobicContact CD2-CD2 4.15Å; L226-F257 HydrophobicContact CD2-CE2 3.79Å; L226-R274 VanDerWaalsContact CD1-NH2 3.3Å
227K95Very high96.4Very high165 Ų16564.9 Ų64.972%0.71732%0.323SS*.EExtended strand (participates in β ladder)trans-111.9101.1174.7-170.5173.9-179.2178.50109.5G230 I231K227-G230 WeakPolarHBondContact CE-O 3.49Å; K227-I231 VanDerWaalsContact CA-O 3.3Å; K227-I231 WeakPolarHBondContact CA-O 3.21Å
228E92.1Very high96.5Very high76 Ų7660 Ų6036%0.35530%0.303SS..EExtended strand (participates in β ladder)trans-113.6129.6-177.8-62.1177.316900107.1L226 G230 I231 R274L226-E228 HydrophobicContact CB-CG 4.39Å; E228-G230 PolarHBondContact O-N 2.91Å; E228-I231 PolarHBondContact N-O 3.46Å; E228-I231 VanDerWaalsContact N-O 3.09Å; E228-I231 PolarHBondContact O-N 3.17Å; E228-R274 IonicContact OE1-NH1 3.49Å
229E93Very high96.6Very high205 Ų20557.5 Ų57.596%0.95829%0.293SS*.THydrogen-bonded Turntrans50.220.6-177.6-56.7-169.2164.200116.7
230G92.1Very high96.7Very high52 Ų5255.6 Ų55.654%0.53629%0.285SS..THydrogen-bonded Turntrans101.4-16.2-177.400000114.7K227 E228K227-G230 WeakPolarHBondContact CE-O 3.49Å; E228-G230 PolarHBondContact O-N 2.91Å
231I95.3Very high96.7Very high103 Ų10354 Ų5453%0.52827%0.271SS..EExtended strand (participates in β ladder)trans-86.6130.7-178.2-57.9175.8000109.8K227 E228 H233K227-I231 VanDerWaalsContact CA-O 3.3Å; K227-I231 WeakPolarHBondContact CA-O 3.21Å; E228-I231 PolarHBondContact N-O 3.46Å; E228-I231 VanDerWaalsContact N-O 3.09Å; E228-I231 PolarHBondContact O-N 3.17Å; I231-H233 PolarHBondContact O-N 2.61Å
232E95.8Very high96.7Very high93 Ų9353.6 Ų53.644%0.43527%0.27SS..EExtended strand (participates in β ladder)trans-82.996.3170.9-171.7-174.3-95.100109.5K222 R225 L226K222-E232 IonicContact NZ-OE1 2.67Å; K222-E232 PolarHBondContact NZ-OE1 2.84Å; K222-E232 IonicContact NZ-OE2 2.75Å; K222-E232 PolarHBondContact NZ-OE2 3.34Å; R225-E232 HydrophobicContact CB-CG 4.23Å; R225-E232 WeakPolarHBondContact CD-OE2 3.38Å; R225-E232 IonicContact CZ-OE2 3.81Å; R225-E232 IonicContact NE-OE2 3.61Å; R225-E232 IonicContact NH1-OE2 3.24Å; R225-E232 PolarHBondContact NH1-OE2 3.16Å; L226-E232 CarbonylContact O-C 3.03Å; L226-E232 WeakPolarHBondContact O-CA 3.42Å
233H95.7Very high96.7Very high71 Ų7149 Ų4933%0.32925%0.25SC..EExtended strand (participates in β ladder)trans-73.6134.1171-67.8-88.8000110.1R225 L226 I231 Y235R225-H233 CarbonylContact C-O 3.54Å; R225-H233 VanDerWaalsContact CA-O 3.23Å; R225-H233 WeakPolarHBondContact CA-O 3.21Å; L226-H233 PolarHBondContact N-O 2.83Å; L226-H233 PolarHBondContact O-N 2.97Å; I231-H233 PolarHBondContact O-N 2.61Å; H233-Y235 HydrophobicContact CB-CE2 3.57Å
234V97.4Very high96.4Very high61 Ų6150.7 Ų50.737%0.3726%0.262SS..EExtended strand (participates in β ladder)trans-119.2123.1-173-178.20000109.1E200 R225E200-V234 VanDerWaalsContact O-CG1 3.25Å; E200-V234 WeakPolarHBondContact O-CG1 3.38Å; R225-V234 HydrophobicContact CG-CB 4.46Å; R225-V234 HydrophobicContact CG-CG1 4.26Å; R225-V234 HydrophobicContact CG-CG2 4.22Å; R225-V234 VanDerWaalsContact NH1-CG2 3.32Å
235Y98.1Very high96.2Very high14 Ų1454.7 Ų54.76%0.05529%0.286CS..  trans-113.5145-171.1-62.8-92.9000112.1G201 H224 L226 H233 S254 D255G201-Y235 WeakPolarHBondContact CA-O 3.28Å; G201-Y235 PolarHBondContact N-O 3.05Å; G201-Y235 VanDerWaalsContact N-O 3.15Å; H224-Y235 PolarHBondContact O-N 2.91Å; H224-Y235 VanDerWaalsContact O-N 3.09Å; L226-Y235 HydrophobicContact CB-CE2 4.04Å; L226-Y235 HydrophobicContact CD1-CE2 4.02Å; L226-Y235 HydrophobicContact CG-CE2 3.91Å; H233-Y235 HydrophobicContact CB-CE2 3.57Å; Y235-S254 WeakPolarHBondContact CD1-O 3.32Å; Y235-D255 HydrophobicContact CD1-CB 4.4Å; Y235-D255 HydrophobicContact CD2-CB 3.7Å; Y235-D255 HydrophobicContact CE2-CB 4.14Å; Y235-D255 HydrophobicContact CG-CB 3.84Å
236P98.4Very high96Very high25 Ų2553.5 Ų53.516%0.16228%0.283CS..  trans-55.9141.1168.7-28.735.6000113.2I199 G253 S254I199-P236 HydrophobicContact CB-CB 4.38Å; I199-P236 HydrophobicContact CB-CG 4.25Å; I199-P236 HydrophobicContact CG2-CB 4.36Å; I199-P236 HydrophobicContact CG2-CG 4.48Å; P236-G253 CarbonylContact O-C 3.58Å; P236-G253 WeakPolarHBondContact O-CA 3.46Å; P236-S254 PolarHBondContact O-N 2.85Å
237V98.8Very high96Very high0 Ų053.7 Ų53.70%028%0.284CS..  trans-101.789.5175.5-175.80000108R183 S197 S198 V203 H224 G252R183-V237 WeakPolarHBondContact CG-O 3.13Å; S197-V237 WeakPolarHBondContact CB-O 3.4Å; S197-V237 PolarHBondContact OG-O 2.9Å; S198-V237 PolarHBondContact O-N 3.01Å; S198-V237 VanDerWaalsContact O-N 3.13Å; V203-V237 HydrophobicContact CG2-CG1 3.97Å; H224-V237 HydrophobicContact CB-CG2 4.03Å; V237-G252 CarbonylContact C-O 3.52Å
238N98.6Very high96.1Very high12 Ų1245.8 Ų45.86%0.06425%0.25CC..  trans-72.1-40.3-170.5-56.5-57.6000113R183 C184 G252 S254 I279R183-N238 PolarHBondContact NE-OD1 3Å; R183-N238 PolarHBondContact NH2-OD1 3.37Å; C184-N238 WeakPolarHBondContact CB-O 3.22Å; N238-G252 PolarHBondContact N-O 2.82Å; N238-S254 PolarHBondContact ND2-OG 2.76Å; N238-I279 VanDerWaalsContact CB-O 3.3Å; N238-I279 WeakPolarHBondContact CB-O 3.33Å; N238-I279 PolarHBondContact ND2-O 3.23Å
239A98.6Very high96.4Very high5 Ų542.2 Ų42.24%0.04123%0.233CC..EExtended strand (participates in β ladder)trans-119.7139-168.600000112T251 G252 L282A239-T251 WeakPolarHBondContact O-CA 3.23Å; A239-G252 PolarHBondContact N-O 2.9Å; A239-G252 PolarHBondContact O-N 2.94Å; A239-L282 HydrophobicContact CB-CB 4Å; A239-L282 HydrophobicContact CB-CD1 3.92Å; A239-L282 HydrophobicContact CB-CG 3.69Å
240I98.9Very high96.7Very high3 Ų332.4 Ų32.42%0.01519%0.187CC..EExtended strand (participates in β ladder)trans-127140.4162.8-59.8159.1000106.5C184 R186 V195 F249 A250 T251C184-I240 HydrophobicContact CB-CD1 4.25Å; R186-I240 HydrophobicContact CB-CB 4.31Å; R186-I240 HydrophobicContact CB-CG2 3.89Å; R186-I240 HydrophobicContact CG-CB 3.77Å; R186-I240 HydrophobicContact CG-CG2 3.82Å; R186-I240 WeakPolarHBondContact CG-O 3.08Å; V195-I240 HydrophobicContact CB-CD1 4.43Å; V195-I240 HydrophobicContact CG1-CD1 3.87Å; V195-I240 HydrophobicContact CG1-CG1 4.5Å; V195-I240 HydrophobicContact CG1-CG2 4.34Å; I240-F249 HydrophobicContact CG2-CB 4.44Å; I240-F249 HydrophobicContact CG2-CD2 4.1Å; I240-A250 WeakPolarHBondContact CA-O 3.39Å; I240-T251 HydrophobicContact CG1-CG2 4.46Å
241S98.6Very high97Very high14 Ų1430 Ų3010%0.09816%0.162CC..EExtended strand (participates in β ladder)trans-141.9133.7168.6-153.90000110.1F249 A250 L282 A283 F284S241-F249 CarbonylContact O-C 3.6Å; S241-F249 VanDerWaalsContact O-CA 3.24Å; S241-F249 WeakPolarHBondContact O-CA 3.48Å; S241-F249 WeakPolarHBondContact O-CB 3.44Å; S241-A250 PolarHBondContact N-O 3.4Å; S241-A250 PolarHBondContact O-N 2.87Å; S241-L282 WeakPolarHBondContact CB-O 3.31Å; S241-L282 PolarHBondContact OG-O 2.95Å; S241-A283 VanDerWaalsContact OG-CA 3.32Å; S241-A283 WeakPolarHBondContact OG-CA 3.47Å; S241-F284 WeakPolarHBondContact O-CE2 3.41Å; S241-F284 PolarHBondContact OG-N 3.34Å
242F98.4Very high97.2Very high24 Ų2425 Ų2511%0.10514%0.137CC..EExtended strand (participates in β ladder)trans-88.9139175.5-90.7-87.2000110.9R186 A187 F188 P189 V195 S244 N247 T248 F249 F284R186-F242 HydrophobicContact CB-CD2 3.89Å; R186-F242 HydrophobicContact CB-CE2 4.06Å; A187-F242 WeakPolarHBondContact O-CD2 3.33Å; A187-F242 WeakPolarHBondContact O-CE2 3.31Å; F188-F242 HydrophobicContact CB-CE1 4.4Å; F188-F242 HydrophobicContact CB-CZ 4.23Å; F188-F242 AromaticContact CD1-CE1 3.63Å; F188-F242 HydrophobicContact CD1-CE1 3.63Å; F188-F242 AromaticContact CD1-CZ 3.81Å; F188-F242 HydrophobicContact CD1-CZ 3.81Å; F188-F242 HydrophobicContact CD2-CE1 4.24Å; F188-F242 HydrophobicContact CD2-CE2 4.31Å; F188-F242 AromaticContact CD2-CZ 3.55Å; F188-F242 HydrophobicContact CD2-CZ 3.55Å; F188-F242 AromaticContact CE1-CE1 3.92Å; F188-F242 HydrophobicContact CE1-CE1 3.92Å; F188-F242 HydrophobicContact CE1-CZ 4.04Å; F188-F242 AromaticContact CE2-CZ 3.82Å; F188-F242 HydrophobicContact CE2-CZ 3.82Å; F188-F242 AromaticContact CG-CE1 3.82Å; F188-F242 HydrophobicContact CG-CE1 3.82Å; F188-F242 HydrophobicContact CG-CE2 4.45Å; F188-F242 AromaticContact CG-CZ 3.56Å; F188-F242 HydrophobicContact CG-CZ 3.56Å; F188-F242 HydrophobicContact CZ-CE1 4.36Å; F188-F242 HydrophobicContact CZ-CZ 4.05Å; P189-F242 VanDerWaalsContact CD-CD1 3.46Å; P189-F242 HydrophobicContact CG-CB 3.78Å; P189-F242 HydrophobicContact CG-CD1 4.21Å; P189-F242 HydrophobicContact CG-CG 4.15Å; V195-F242 HydrophobicContact CB-CE2 4.18Å; V195-F242 HydrophobicContact CB-CZ 4.3Å; V195-F242 HydrophobicContact CG2-CE2 3.91Å; V195-F242 HydrophobicContact CG2-CZ 3.53Å; F242-S244 PolarHBondContact O-N 2.8Å; F242-N247 WeakPolarHBondContact CE1-O 3.48Å; F242-T248 WeakPolarHBondContact CD1-O 3.31Å; F242-F249 HydrophobicContact CD1-CB 3.87Å; F242-F249 HydrophobicContact CD2-CB 4.34Å; F242-F249 HydrophobicContact CE1-CB 4.03Å; F242-F249 HydrophobicContact CE1-CD1 4.18Å; F242-F249 HydrophobicContact CE1-CG 4.46Å; F242-F249 HydrophobicContact CE2-CB 4.48Å; F242-F249 HydrophobicContact CG-CB 4.05Å; F242-F249 HydrophobicContact CZ-CB 4.34Å; F242-F249 HydrophobicContact CZ-CD1 4.39Å; F242-F284 VanDerWaalsContact O-CD2 3.27Å; F242-F284 WeakPolarHBondContact O-CD2 3.3Å
243H97.9Very high97.3Very high7 Ų720.6 Ų20.63%0.03212%0.116CC..  trans-69.8122.7167.1-170-59.9000108.5V245 H246 N247 T248 F284 G288 T321H243-V245 PolarHBondContact ND1-N 2.9Å; H243-V245 PolarHBondContact O-N 3.39Å; H243-H246 HydrophobicContact CB-CB 4.4Å; H243-H246 AromaticContact CD2-CD2 3.94Å; H243-H246 AromaticContact CE1-CD2 3.34Å; H243-H246 PolarHBondContact CE1-CD2 2.78Å; H243-H246 AromaticContact CE1-CG 3.8Å; H243-H246 AromaticContact CE1-NE2 3.78Å; H243-H246 AromaticContact ND1-CD2 3.8Å; H243-H246 AromaticContact ND1-CG 3.87Å; H243-H246 PolarHBondContact ND1-N 3.3Å; H243-H246 AromaticContact NE2-CD2 3.39Å; H243-H246 PolarHBondContact NE2-CD2 3.21Å; H243-H246 AromaticContact NE2-NE2 3.93Å; H243-N247 PolarHBondContact O-N 3.39Å; H243-T248 PolarHBondContact N-O 2.67Å; H243-F284 HydrophobicContact CB-CD1 4.46Å; H243-F284 HydrophobicContact CB-CD2 4.31Å; H243-F284 HydrophobicContact CB-CE1 4.33Å; H243-F284 HydrophobicContact CB-CE2 4.15Å; H243-F284 HydrophobicContact CB-CG 4.45Å; H243-F284 HydrophobicContact CB-CZ 4.16Å; H243-F284 AromaticContact CD2-CE1 3.74Å; H243-G288 PolarHBondContact NE2-O 2.82Å; H243-T321 VanDerWaalsContact CD2-CB 3.41Å; H243-T321 WeakPolarHBondContact CD2-CB 3.37Å; H243-T321 PolarHBondContact NE2-OG1 2.92Å
244S92.1Very high97.4Very high43 Ų4317.5 Ų17.530%0.30110%0.102SC..THydrogen-bonded Turntrans-54.2-47.8-171.857.20000113.2F242 N286 G288F242-S244 PolarHBondContact O-N 2.8Å; S244-N286 WeakPolarHBondContact CB-O 3.13Å; S244-N286 PolarHBondContact OG-O 2.96Å; S244-G288 PolarHBondContact OG-N 3.36Å
245V92.6Very high97.4Very high89 Ų8914.8 Ų14.854%0.5399%0.085SC..THydrogen-bonded Turntrans-77.2-56179-171.40000112.8H243 N247H243-V245 PolarHBondContact ND1-N 2.9Å; H243-V245 PolarHBondContact O-N 3.39Å; V245-N247 PolarHBondContact O-N 3.34Å; V245-N247 PolarHBondContact O-ND2 2.74Å
246H94.2Very high97.4Very high33 Ų3314.2 Ų14.215%0.1538%0.084CC..THydrogen-bonded Turntrans-83.3-7.3-159.7-65.8-27.2000115.9H243 T248 D318 T321H243-H246 HydrophobicContact CB-CB 4.4Å; H243-H246 AromaticContact CD2-CD2 3.94Å; H243-H246 AromaticContact CE1-CD2 3.34Å; H243-H246 PolarHBondContact CE1-CD2 2.78Å; H243-H246 AromaticContact CE1-CG 3.8Å; H243-H246 AromaticContact CE1-NE2 3.78Å; H243-H246 AromaticContact ND1-CD2 3.8Å; H243-H246 AromaticContact ND1-CG 3.87Å; H243-H246 PolarHBondContact ND1-N 3.3Å; H243-H246 AromaticContact NE2-CD2 3.39Å; H243-H246 PolarHBondContact NE2-CD2 3.21Å; H243-H246 AromaticContact NE2-NE2 3.93Å; H246-T248 HydrophobicContact CB-CG2 4.42Å; H246-T248 PolarHBondContact O-N 3.4Å; H246-D318 IonicContact CD2-OD1 3.8Å; H246-D318 IonicContact CE1-OD1 2.67Å; H246-D318 PolarHBondContact CE1-OD1 2.8Å; H246-D318 IonicContact NE2-OD1 3.81Å; H246-D318 PolarHBondContact NE2-OD1 3.41Å; H246-T321 PolarHBondContact CD2-OG1 3.44Å
247N93.9Very high97.4Very high32 Ų3214.7 Ų14.717%0.1718%0.083CC..  trans56.710.6-173.5-71.5-98.7000115N190 F242 H243 V245 P263 F264N190-N247 VanDerWaalsContact CB-OD1 3.27Å; N190-N247 WeakPolarHBondContact CB-OD1 3.49Å; N190-N247 PolarHBondContact N-OD1 2.86Å; F242-N247 WeakPolarHBondContact CE1-O 3.48Å; H243-N247 PolarHBondContact O-N 3.39Å; V245-N247 PolarHBondContact O-N 3.34Å; V245-N247 PolarHBondContact O-ND2 2.74Å; N247-P263 VanDerWaalsContact O-CG 3.3Å; N247-P263 WeakPolarHBondContact O-CG 3.38Å; N247-F264 HydrophobicContact CB-CE2 4.01Å; N247-F264 HydrophobicContact CB-CZ 4.48Å
248T97.8Very high97.4Very high0 Ų014.7 Ų14.70%08%0.083CC..  trans-78.7165.4163.651.60000109.8F242 H243 H246 W261 L269 T321 P323F242-T248 WeakPolarHBondContact CD1-O 3.31Å; H243-T248 PolarHBondContact N-O 2.67Å; H246-T248 HydrophobicContact CB-CG2 4.42Å; H246-T248 PolarHBondContact O-N 3.4Å; T248-W261 WeakPolarHBondContact CA-O 3.48Å; T248-W261 VanDerWaalsContact CB-O 3.23Å; T248-W261 WeakPolarHBondContact CB-O 3.4Å; T248-L269 HydrophobicContact CG2-CD1 3.69Å; T248-T321 WeakPolarHBondContact CB-O 3.25Å; T248-T321 VanDerWaalsContact CG2-O 3.26Å; T248-T321 WeakPolarHBondContact CG2-O 3.36Å; T248-T321 PolarHBondContact OG1-O 2.79Å; T248-P323 HydrophobicContact CG2-CG 3.72Å
249F98.6Very high97.5Very high0 Ų014.3 Ų14.30%08%0.081CC..EExtended strand (participates in β ladder)trans-141147-178.365.1-80.6000112.9V195 V203 F221 I240 S241 F242 T251 I260 W261 P263V195-F249 HydrophobicContact CG1-CD2 4.2Å; V195-F249 HydrophobicContact CG1-CE2 3.79Å; V195-F249 HydrophobicContact CG1-CZ 4.07Å; V195-F249 HydrophobicContact CG2-CD1 4.31Å; V195-F249 HydrophobicContact CG2-CE1 4.17Å; V195-F249 HydrophobicContact CG2-CZ 4.29Å; V203-F249 HydrophobicContact CG1-CE2 4.15Å; V203-F249 HydrophobicContact CG1-CZ 4.34Å; F221-F249 HydrophobicContact CE1-CZ 4.26Å; F221-F249 HydrophobicContact CZ-CE2 4.28Å; F221-F249 AromaticContact CZ-CZ 3.9Å; F221-F249 HydrophobicContact CZ-CZ 3.9Å; I240-F249 HydrophobicContact CG2-CB 4.44Å; I240-F249 HydrophobicContact CG2-CD2 4.1Å; S241-F249 CarbonylContact O-C 3.6Å; S241-F249 VanDerWaalsContact O-CA 3.24Å; S241-F249 WeakPolarHBondContact O-CA 3.48Å; S241-F249 WeakPolarHBondContact O-CB 3.44Å; F242-F249 HydrophobicContact CD1-CB 3.87Å; F242-F249 HydrophobicContact CD2-CB 4.34Å; F242-F249 HydrophobicContact CE1-CB 4.03Å; F242-F249 HydrophobicContact CE1-CD1 4.18Å; F242-F249 HydrophobicContact CE1-CG 4.46Å; F242-F249 HydrophobicContact CE2-CB 4.48Å; F242-F249 HydrophobicContact CG-CB 4.05Å; F242-F249 HydrophobicContact CZ-CB 4.34Å; F242-F249 HydrophobicContact CZ-CD1 4.39Å; F249-T251 HydrophobicContact CD2-CG2 3.66Å; F249-T251 HydrophobicContact CE2-CG2 3.52Å; F249-I260 WeakPolarHBondContact O-CA 3.27Å; F249-W261 HydrophobicContact CD1-CB 4.18Å; F249-W261 HydrophobicContact CD2-CB 4.41Å; F249-W261 HydrophobicContact CE1-CB 3.71Å; F249-W261 HydrophobicContact CE2-CB 3.99Å; F249-W261 AromaticContact CE2-CD1 3.71Å; F249-W261 AromaticContact CE2-CG 4Å; F249-W261 HydrophobicContact CE2-CG 4Å; F249-W261 HydrophobicContact CZ-CB 3.63Å; F249-W261 HydrophobicContact CZ-CG 4Å; F249-W261 PolarHBondContact N-O 2.66Å; F249-W261 VanDerWaalsContact N-O 3.12Å; F249-W261 PolarHBondContact O-N 2.81Å; F249-P263 HydrophobicContact CD1-CB 4.33Å; F249-P263 HydrophobicContact CD1-CG 4.1Å; F249-P263 HydrophobicContact CE1-CB 3.85Å; F249-P263 HydrophobicContact CE1-CG 4.09Å
250A98.8Very high97.5Very high0 Ų014 Ų140%08%0.079CC..EExtended strand (participates in β ladder)trans-89.5144168.600000110I240 S241 V258 N259 I260 L282 F284 L291I240-A250 WeakPolarHBondContact CA-O 3.39Å; S241-A250 PolarHBondContact N-O 3.4Å; S241-A250 PolarHBondContact O-N 2.87Å; A250-V258 HydrophobicContact CB-CG1 4.2Å; A250-N259 CarbonylContact C-O 3.57Å; A250-N259 VanDerWaalsContact CA-O 3.3Å; A250-N259 WeakPolarHBondContact CA-O 3.45Å; A250-I260 HydrophobicContact CB-CD1 3.55Å; A250-L282 HydrophobicContact CB-CD1 3.9Å; A250-F284 HydrophobicContact CB-CE2 3.65Å; A250-F284 HydrophobicContact CB-CZ 3.98Å; A250-L291 HydrophobicContact CB-CD1 4.39Å; A250-L291 HydrophobicContact CB-CD2 4.26Å
251T98.9Very high97.4Very high0 Ų015.2 Ų15.20%08%0.084CC..EExtended strand (participates in β ladder)trans-122.9135.2166.664.30000110.1V203 H224 A239 I240 F249 V258 N259 W261V203-T251 HydrophobicContact CG2-CG2 4.11Å; H224-T251 PolarHBondContact CE1-O 2.7Å; H224-T251 VanDerWaalsContact CE1-O 3.28Å; H224-T251 WeakPolarHBondContact NE2-CB 3.49Å; H224-T251 PolarHBondContact NE2-O 2.78Å; H224-T251 PolarHBondContact NE2-OG1 2.87Å; A239-T251 WeakPolarHBondContact O-CA 3.23Å; I240-T251 HydrophobicContact CG1-CG2 4.46Å; F249-T251 HydrophobicContact CD2-CG2 3.66Å; F249-T251 HydrophobicContact CE2-CG2 3.52Å; T251-V258 WeakPolarHBondContact O-CA 3.28Å; T251-N259 PolarHBondContact N-O 3.15Å; T251-N259 PolarHBondContact O-N 2.59Å; T251-W261 PolarHBondContact OG1-NE1 2.66Å
252G98.8Very high97.4Very high0 Ų014.6 Ų14.60%08%0.079CC..EExtended strand (participates in β ladder)trans-116.9135.1175.600000110V237 N238 A239V237-G252 CarbonylContact C-O 3.52Å; N238-G252 PolarHBondContact N-O 2.82Å; A239-G252 PolarHBondContact N-O 2.9Å; A239-G252 PolarHBondContact O-N 2.94Å
253G98.6Very high97.3Very high0 Ų013.5 Ų13.50%07%0.074CC..  trans-134.7172.8-177.500000113.7H224 P236 D255 G256 F257 I279H224-G253 PolarHBondContact CE1-N 2.82Å; H224-G253 VanDerWaalsContact CE1-N 3.26Å; H224-G253 WeakPolarHBondContact ND1-CA 3.47Å; H224-G253 PolarHBondContact ND1-N 2.83Å; P236-G253 CarbonylContact O-C 3.58Å; P236-G253 WeakPolarHBondContact O-CA 3.46Å; G253-D255 PolarHBondContact O-N 2.97Å; G253-G256 PolarHBondContact O-N 3.33Å; G253-G256 VanDerWaalsContact O-N 3.13Å; G253-F257 PolarHBondContact N-O 2.83Å; G253-I279 PolarHBondContact O-N 3.49Å
254S98.4Very high97.1Very high5 Ų517.2 Ų17.24%0.0359%0.091CC..THydrogen-bonded Turntrans-76.55.5178.4-68.70000114.6Y235 P236 N238 S278Y235-S254 WeakPolarHBondContact CD1-O 3.32Å; P236-S254 PolarHBondContact O-N 2.85Å; N238-S254 PolarHBondContact ND2-OG 2.76Å; S254-S278 WeakPolarHBondContact CA-OG 3.47Å; S254-S278 WeakPolarHBondContact CB-OG 3.21Å; S254-S278 PolarHBondContact OG-OG 2.87Å
255D97.6Very high97.3Very high4 Ų417.8 Ų17.82%0.0219%0.09CC..THydrogen-bonded Turntrans-75.8-13.6163.761.7-14000112.2H224 L226 Y235 G253 F257 R274H224-D255 VanDerWaalsContact CA-OD2 3.26Å; H224-D255 WeakPolarHBondContact CA-OD2 3.31Å; H224-D255 IonicContact CE1-OD1 3.71Å; H224-D255 IonicContact CG-OD1 3.83Å; H224-D255 IonicContact CG-OD2 2.82Å; H224-D255 VanDerWaalsContact ND1-CG 3.31Å; H224-D255 IonicContact ND1-OD1 2.61Å; H224-D255 PolarHBondContact ND1-OD1 3.39Å; H224-D255 IonicContact ND1-OD2 3.18Å; H224-D255 PolarHBondContact ND1-OD2 2.85Å; L226-D255 HydrophobicContact CD1-CB 3.99Å; L226-D255 HydrophobicContact CG-CB 4.06Å; Y235-D255 HydrophobicContact CD1-CB 4.4Å; Y235-D255 HydrophobicContact CD2-CB 3.7Å; Y235-D255 HydrophobicContact CE2-CB 4.14Å; Y235-D255 HydrophobicContact CG-CB 3.84Å; G253-D255 PolarHBondContact O-N 2.97Å; D255-F257 HydrophobicContact CB-CD2 4.14Å; D255-F257 PolarHBondContact OD1-N 2.96Å; D255-R274 PolarHBondContact O-NE 2.9Å; D255-R274 PolarHBondContact O-NH2 3.37Å
256G97.9Very high97.4Very high2 Ų218.6 Ų18.62%0.0219%0.087CC..SBendtrans83.114.4-17500000113.4G253 R274 Y275 T277G253-G256 PolarHBondContact O-N 3.33Å; G253-G256 VanDerWaalsContact O-N 3.13Å; G256-R274 CarbonylContact O-C 3.01Å; G256-R274 WeakPolarHBondContact O-CA 3.44Å; G256-Y275 PolarHBondContact O-N 3.2Å; G256-T277 WeakPolarHBondContact CA-O 3.49Å
257F98.6Very high97.5Very high35 Ų3523 Ų2315%0.15411%0.105CC..EExtended strand (participates in β ladder)trans-107152.7178.3-74.7-81.1000112.7H224 L226 G253 D255 Q271 F272 R274 I279H224-F257 PolarHBondContact CE1-O 3.27Å; L226-F257 HydrophobicContact CD1-CE2 4.34Å; L226-F257 HydrophobicContact CD2-CD2 4.15Å; L226-F257 HydrophobicContact CD2-CE2 3.79Å; G253-F257 PolarHBondContact N-O 2.83Å; D255-F257 HydrophobicContact CB-CD2 4.14Å; D255-F257 PolarHBondContact OD1-N 2.96Å; F257-Q271 HydrophobicContact CD1-CG 3.99Å; F257-Q271 VanDerWaalsContact CG-NE2 3.31Å; F257-F272 WeakPolarHBondContact CD1-O 3.27Å; F257-R274 HydrophobicContact CD1-CB 4.38Å; F257-R274 HydrophobicContact CD2-CG 4.22Å; F257-R274 HydrophobicContact CE1-CB 3.87Å; F257-R274 HydrophobicContact CE1-CG 4.36Å; F257-R274 HydrophobicContact CE2-CB 4.24Å; F257-R274 HydrophobicContact CE2-CG 3.88Å; F257-R274 HydrophobicContact CZ-CB 3.79Å; F257-R274 HydrophobicContact CZ-CG 3.96Å; F257-I279 WeakPolarHBondContact O-CG1 3.39Å
258V98.8Very high97.7Very high0 Ų027.2 Ų27.20%012%0.119CC..EExtended strand (participates in β ladder)trans-109.9130.9163.3179.60000109.1A250 T251 I260 Q271 F272 Y275 I279 L282 L291 I293A250-V258 HydrophobicContact CB-CG1 4.2Å; T251-V258 WeakPolarHBondContact O-CA 3.28Å; V258-I260 HydrophobicContact CG1-CD1 4.15Å; V258-Q271 WeakPolarHBondContact O-CA 3.39Å; V258-F272 HydrophobicContact CB-CD2 3.79Å; V258-F272 HydrophobicContact CB-CE2 4.46Å; V258-F272 HydrophobicContact CB-CG 4.5Å; V258-F272 HydrophobicContact CG1-CD2 3.79Å; V258-F272 HydrophobicContact CG1-CE2 3.95Å; V258-F272 PolarHBondContact O-N 2.86Å; V258-Y275 HydrophobicContact CB-CE2 4.33Å; V258-Y275 HydrophobicContact CG2-CD2 4.23Å; V258-Y275 HydrophobicContact CG2-CE2 3.87Å; V258-I279 HydrophobicContact CG2-CD1 4.1Å; V258-I279 HydrophobicContact CG2-CG1 3.99Å; V258-I279 HydrophobicContact CG2-CG2 4.39Å; V258-L282 HydrophobicContact CG1-CD1 4.36Å; V258-L282 HydrophobicContact CG2-CD2 4.03Å; V258-L291 HydrophobicContact CG1-CD2 4.05Å; V258-I293 HydrophobicContact CG2-CD1 4.33Å; V258-I293 HydrophobicContact CG2-CG2 3.95Å
259N98.7Very high97.6Very high4 Ų428.2 Ų28.22%0.02112%0.124CC..EExtended strand (participates in β ladder)trans-120.6136.9177.2-66.1-90.9000109.8H224 A250 T251 W261 R268 Q271H224-N259 PolarHBondContact CE1-ND2 3.23Å; H224-N259 PolarHBondContact NE2-ND2 2.89Å; A250-N259 CarbonylContact C-O 3.57Å; A250-N259 VanDerWaalsContact CA-O 3.3Å; A250-N259 WeakPolarHBondContact CA-O 3.45Å; T251-N259 PolarHBondContact N-O 3.15Å; T251-N259 PolarHBondContact O-N 2.59Å; N259-W261 HydrophobicContact CB-CZ2 3.56Å; N259-W261 PolarHBondContact O-NE1 3.06Å; N259-R268 WeakPolarHBondContact OD1-CD 3.42Å; N259-R268 PolarHBondContact OD1-NH1 3.07Å; N259-Q271 WeakPolarHBondContact OD1-CG 3.21Å
260I98.6Very high97.5Very high0 Ų029.6 Ų29.60%013%0.134CC..EExtended strand (participates in β ladder)trans-106.2133.8177-46.5-58.5000109.8F249 A250 V258 R268 L269 C270 F272 F284F249-I260 WeakPolarHBondContact O-CA 3.27Å; A250-I260 HydrophobicContact CB-CD1 3.55Å; V258-I260 HydrophobicContact CG1-CD1 4.15Å; I260-R268 CarbonylContact O-C 3.55Å; I260-R268 WeakPolarHBondContact O-CG 3.35Å; I260-L269 HydrophobicContact CG2-CB 4.46Å; I260-L269 HydrophobicContact CG2-CD1 4.46Å; I260-L269 PolarHBondContact O-N 3.23Å; I260-C270 HydrophobicContact CB-CB 4.14Å; I260-C270 HydrophobicContact CG1-CB 4.07Å; I260-C270 PolarHBondContact N-O 2.77Å; I260-C270 PolarHBondContact O-N 2.8Å; I260-F272 HydrophobicContact CD1-CE2 4.01Å; I260-F272 HydrophobicContact CD1-CZ 3.86Å; I260-F272 HydrophobicContact CG1-CE1 4.19Å; I260-F272 HydrophobicContact CG1-CE2 4.37Å; I260-F272 HydrophobicContact CG1-CZ 3.81Å; I260-F284 HydrophobicContact CD1-CZ 4.33Å
261W98.6Very high97.4Very high27 Ų2732.9 Ų32.910%0.10215%0.149CC..EExtended strand (participates in β ladder)trans-129.5144.8-169.6-52.689.6000113.4F221 C223 T248 F249 T251 N259 P263 R268F221-W261 HydrophobicContact CD2-CE3 4.22Å; F221-W261 HydrophobicContact CD2-CH2 4.02Å; F221-W261 AromaticContact CD2-CZ3 3.83Å; F221-W261 HydrophobicContact CD2-CZ3 3.83Å; F221-W261 AromaticContact CE2-CD2 3.68Å; F221-W261 HydrophobicContact CE2-CD2 3.68Å; F221-W261 AromaticContact CE2-CE2 3.76Å; F221-W261 AromaticContact CE2-CE3 3.56Å; F221-W261 HydrophobicContact CE2-CE3 3.56Å; F221-W261 HydrophobicContact CE2-CG 4.47Å; F221-W261 AromaticContact CE2-CH2 3.68Å; F221-W261 HydrophobicContact CE2-CH2 3.68Å; F221-W261 AromaticContact CE2-CZ2 3.8Å; F221-W261 HydrophobicContact CE2-CZ2 3.8Å; F221-W261 AromaticContact CE2-CZ3 3.54Å; F221-W261 HydrophobicContact CE2-CZ3 3.54Å; F221-W261 AromaticContact CZ-CD2 3.96Å; F221-W261 HydrophobicContact CZ-CD2 3.96Å; F221-W261 HydrophobicContact CZ-CE3 4.04Å; F221-W261 HydrophobicContact CZ-CG 4.31Å; F221-W261 HydrophobicContact CZ-CZ3 4.45Å; C223-W261 HydrophobicContact CB-CH2 3.93Å; C223-W261 HydrophobicContact CB-CZ2 3.6Å; T248-W261 WeakPolarHBondContact CA-O 3.48Å; T248-W261 VanDerWaalsContact CB-O 3.23Å; T248-W261 WeakPolarHBondContact CB-O 3.4Å; F249-W261 HydrophobicContact CD1-CB 4.18Å; F249-W261 HydrophobicContact CD2-CB 4.41Å; F249-W261 HydrophobicContact CE1-CB 3.71Å; F249-W261 HydrophobicContact CE2-CB 3.99Å; F249-W261 AromaticContact CE2-CD1 3.71Å; F249-W261 AromaticContact CE2-CG 4Å; F249-W261 HydrophobicContact CE2-CG 4Å; F249-W261 HydrophobicContact CZ-CB 3.63Å; F249-W261 HydrophobicContact CZ-CG 4Å; F249-W261 PolarHBondContact N-O 2.66Å; F249-W261 VanDerWaalsContact N-O 3.12Å; F249-W261 PolarHBondContact O-N 2.81Å; T251-W261 PolarHBondContact OG1-NE1 2.66Å; N259-W261 HydrophobicContact CB-CZ2 3.56Å; N259-W261 PolarHBondContact O-NE1 3.06Å; W261-P263 WeakPolarHBondContact O-CD 3.48Å; W261-R268 HydrophobicContact CD2-CB 4.42Å; W261-R268 HydrophobicContact CD2-CG 4.38Å; W261-R268 HydrophobicContact CE3-CB 3.74Å; W261-R268 HydrophobicContact CE3-CG 4.17Å; W261-R268 HydrophobicContact CH2-CB 4.19Å; W261-R268 HydrophobicContact CH2-CG 4.27Å; W261-R268 HydrophobicContact CZ2-CG 4.47Å; W261-R268 HydrophobicContact CZ3-CB 3.62Å; W261-R268 HydrophobicContact CZ3-CG 4.13Å
262D97.5Very high97.4Very high2 Ų233.4 Ų33.41%0.01115%0.151CC..EExtended strand (participates in β ladder)trans-97.6109166.4-173.8-33.5000109.5F264 N265 K266 K267 L269 P323D262-F264 VanDerWaalsContact C-N 3.27Å; D262-F264 PolarHBondContact O-N 2.71Å; D262-F264 PolarHBondContact OD1-N 3.27Å; D262-N265 HydrophobicContact CB-CB 4.34Å; D262-N265 PolarHBondContact OD1-N 2.81Å; D262-N265 WeakPolarHBondContact OD2-CB 3.44Å; D262-N265 PolarHBondContact OD2-ND2 2.95Å; D262-K266 WeakPolarHBondContact O-CA 3.49Å; D262-K266 PolarHBondContact O-N 3.19Å; D262-K267 PolarHBondContact N-O 3.05Å; D262-K267 PolarHBondContact O-N 2.91Å; D262-L269 HydrophobicContact CB-CD1 4.14Å; D262-L269 HydrophobicContact CB-CD2 4.09Å; D262-L269 HydrophobicContact CB-CG 4.04Å; D262-P323 WeakPolarHBondContact OD2-CA 3.42Å; D262-P323 WeakPolarHBondContact OD2-CB 3.14Å
263P96.3Very high97.3Very high0 Ų038.1 Ų38.10%017%0.173CC..THydrogen-bonded Turntrans-69.6-19.8-18020.9-26.7000114.3F188 V205 Y219 N247 F249 W261F188-P263 HydrophobicContact CE1-CB 3.75Å; F188-P263 HydrophobicContact CE1-CG 3.56Å; F188-P263 HydrophobicContact CZ-CB 3.68Å; F188-P263 HydrophobicContact CZ-CG 4.01Å; V205-P263 HydrophobicContact CG1-CB 4.5Å; Y219-P263 WeakPolarHBondContact CE1-O 3.47Å; Y219-P263 WeakPolarHBondContact OH-CA 3.35Å; Y219-P263 PolarHBondContact OH-O 2.73Å; N247-P263 VanDerWaalsContact O-CG 3.3Å; N247-P263 WeakPolarHBondContact O-CG 3.38Å; F249-P263 HydrophobicContact CD1-CB 4.33Å; F249-P263 HydrophobicContact CD1-CG 4.1Å; F249-P263 HydrophobicContact CE1-CB 3.85Å; F249-P263 HydrophobicContact CE1-CG 4.09Å; W261-P263 WeakPolarHBondContact O-CD 3.48Å
264F94.3Very high97.2Very high85 Ų8544 Ų4437%0.37320%0.195SC..THydrogen-bonded Turntrans-95.6-45.5-173.6-54.2-70000110.8F188 N247 D262 K266F188-F264 AromaticContact CD1-CZ 3.97Å; F188-F264 HydrophobicContact CD1-CZ 3.97Å; F188-F264 HydrophobicContact CE1-CE1 4.05Å; F188-F264 HydrophobicContact CE1-CE2 4.28Å; F188-F264 AromaticContact CE1-CZ 3.61Å; F188-F264 HydrophobicContact CE1-CZ 3.61Å; N247-F264 HydrophobicContact CB-CE2 4.01Å; N247-F264 HydrophobicContact CB-CZ 4.48Å; D262-F264 VanDerWaalsContact C-N 3.27Å; D262-F264 PolarHBondContact O-N 2.71Å; D262-F264 PolarHBondContact OD1-N 3.27Å; F264-K266 VanDerWaalsContact C-N 3.28Å; F264-K266 PolarHBondContact O-N 2.97Å
265N95.1Very high97.2Very high55 Ų5544 Ų4429%0.29420%0.195SC..THydrogen-bonded Turntrans-81.9-4.1172.9-67-59.4000113.7D262 K267 T326D262-N265 HydrophobicContact CB-CB 4.34Å; D262-N265 PolarHBondContact OD1-N 2.81Å; D262-N265 WeakPolarHBondContact OD2-CB 3.44Å; D262-N265 PolarHBondContact OD2-ND2 2.95Å; N265-K267 VanDerWaalsContact C-N 3.31Å; N265-K267 HydrophobicContact CB-CD 4.28Å; N265-K267 WeakPolarHBondContact O-CG 3.48Å; N265-K267 PolarHBondContact O-N 3.13Å; N265-T326 WeakPolarHBondContact OD1-CG2 3.31Å
266K96.1Very high97.2Very high106 Ų10647.2 Ų47.246%0.46122%0.215SC..THydrogen-bonded Turntrans57.437.4175.8-46.9-165.2175.1-166.30113.8K217 Y219 D262 F264K217-K266 PolarHBondContact O-NZ 3.31Å; Y219-K266 HydrophobicContact CD1-CD 3.75Å; Y219-K266 HydrophobicContact CD1-CG 4.35Å; Y219-K266 VanDerWaalsContact CD1-NZ 3.25Å; Y219-K266 HydrophobicContact CD2-CD 4.04Å; Y219-K266 HydrophobicContact CE1-CD 3.71Å; Y219-K266 HydrophobicContact CE1-CG 3.77Å; Y219-K266 HydrophobicContact CE2-CB 4.01Å; Y219-K266 HydrophobicContact CE2-CD 4.01Å; Y219-K266 HydrophobicContact CE2-CG 4.03Å; Y219-K266 HydrophobicContact CG-CD 3.92Å; D262-K266 WeakPolarHBondContact O-CA 3.49Å; D262-K266 PolarHBondContact O-N 3.19Å; F264-K266 VanDerWaalsContact C-N 3.28Å; F264-K266 PolarHBondContact O-N 2.97Å
267K95.6Very high97.1Very high125 Ų12547.7 Ų47.754%0.54322%0.218SC..EExtended strand (participates in β ladder)trans-123.2150.1-173.9-75165.1-171.31730111.6D262 N265D262-K267 PolarHBondContact N-O 3.05Å; D262-K267 PolarHBondContact O-N 2.91Å; N265-K267 VanDerWaalsContact C-N 3.31Å; N265-K267 HydrophobicContact CB-CD 4.28Å; N265-K267 WeakPolarHBondContact O-CG 3.48Å; N265-K267 PolarHBondContact O-N 3.13Å
268R97.4Very high97.1Very high122 Ų12246.1 Ų46.146%0.4621%0.211SC..EExtended strand (participates in β ladder)trans-78126.7161.6-168.7170.364.9170.28.5108.7N259 I260 W261 C270 Q271N259-R268 WeakPolarHBondContact OD1-CD 3.42Å; N259-R268 PolarHBondContact OD1-NH1 3.07Å; I260-R268 CarbonylContact O-C 3.55Å; I260-R268 WeakPolarHBondContact O-CG 3.35Å; W261-R268 HydrophobicContact CD2-CB 4.42Å; W261-R268 HydrophobicContact CD2-CG 4.38Å; W261-R268 HydrophobicContact CE3-CB 3.74Å; W261-R268 HydrophobicContact CE3-CG 4.17Å; W261-R268 HydrophobicContact CH2-CB 4.19Å; W261-R268 HydrophobicContact CH2-CG 4.27Å; W261-R268 HydrophobicContact CZ2-CG 4.47Å; W261-R268 HydrophobicContact CZ3-CB 3.62Å; W261-R268 HydrophobicContact CZ3-CG 4.13Å; R268-C270 VanDerWaalsContact CG-O 3.3Å; R268-C270 WeakPolarHBondContact CG-O 3.35Å; R268-Q271 VanDerWaalsContact CZ-OE1 3.26Å; R268-Q271 VanDerWaalsContact NH2-OE1 3.17Å
269L97.2Very high97.1Very high20 Ų2046.1 Ų46.111%0.10521%0.211CC..EExtended strand (participates in β ladder)trans-86.1-43.3177.2-64.5176.2000111.5T248 I260 D262 E320 K322 K324T248-L269 HydrophobicContact CG2-CD1 3.69Å; I260-L269 HydrophobicContact CG2-CB 4.46Å; I260-L269 HydrophobicContact CG2-CD1 4.46Å; I260-L269 PolarHBondContact O-N 3.23Å; D262-L269 HydrophobicContact CB-CD1 4.14Å; D262-L269 HydrophobicContact CB-CD2 4.09Å; D262-L269 HydrophobicContact CB-CG 4.04Å; L269-E320 WeakPolarHBondContact CB-O 3.25Å; L269-K322 WeakPolarHBondContact CD1-O 3.4Å; L269-K324 HydrophobicContact CD2-CD 4.29Å; L269-K324 HydrophobicContact CD2-CG 4.21Å
270C95.8Very high97.1Very high30 Ų3046.3 Ų46.320%0.20321%0.214CC..EExtended strand (participates in β ladder)trans-149.2159.9-177.7-163.20000111.8I260 R268 F272 E320I260-C270 HydrophobicContact CB-CB 4.14Å; I260-C270 HydrophobicContact CG1-CB 4.07Å; I260-C270 PolarHBondContact N-O 2.77Å; I260-C270 PolarHBondContact O-N 2.8Å; R268-C270 VanDerWaalsContact CG-O 3.3Å; R268-C270 WeakPolarHBondContact CG-O 3.35Å; C270-F272 HydrophobicContact CB-CE1 4.4Å; C270-E320 HydrophobicContact CB-CB 4.22Å
271Q97.6Very high97.1Very high69 Ų6947 Ų4732%0.32222%0.218SC..EExtended strand (participates in β ladder)trans-135.4127.9163.1179.1177.216.600106.4F257 V258 N259 R268F257-Q271 HydrophobicContact CD1-CG 3.99Å; F257-Q271 VanDerWaalsContact CG-NE2 3.31Å; V258-Q271 WeakPolarHBondContact O-CA 3.39Å; N259-Q271 WeakPolarHBondContact OD1-CG 3.21Å; R268-Q271 VanDerWaalsContact CZ-OE1 3.26Å; R268-Q271 VanDerWaalsContact NH2-OE1 3.17Å
272F97.7Very high97.1Very high11 Ų1146.1 Ų46.15%0.04822%0.215CC..EExtended strand (participates in β ladder)trans-79.7177.9176.2-56.9-27.6000110.6F257 V258 I260 C270 Y275 L291 I293 R314 V316 E320F257-F272 WeakPolarHBondContact CD1-O 3.27Å; V258-F272 HydrophobicContact CB-CD2 3.79Å; V258-F272 HydrophobicContact CB-CE2 4.46Å; V258-F272 HydrophobicContact CB-CG 4.5Å; V258-F272 HydrophobicContact CG1-CD2 3.79Å; V258-F272 HydrophobicContact CG1-CE2 3.95Å; V258-F272 PolarHBondContact O-N 2.86Å; I260-F272 HydrophobicContact CD1-CE2 4.01Å; I260-F272 HydrophobicContact CD1-CZ 3.86Å; I260-F272 HydrophobicContact CG1-CE1 4.19Å; I260-F272 HydrophobicContact CG1-CE2 4.37Å; I260-F272 HydrophobicContact CG1-CZ 3.81Å; C270-F272 HydrophobicContact CB-CE1 4.4Å; F272-Y275 HydrophobicContact CB-CE2 4.17Å; F272-L291 HydrophobicContact CE2-CD2 3.86Å; F272-I293 HydrophobicContact CD2-CD1 4.39Å; F272-R314 VanDerWaalsContact CE2-CD 3.47Å; F272-V316 HydrophobicContact CZ-CG1 4.12Å; F272-E320 HydrophobicContact CE1-CB 4.41Å; F272-E320 HydrophobicContact CE1-CG 4.35Å; F272-E320 VanDerWaalsContact CE1-OE1 3.29Å; F272-E320 WeakPolarHBondContact CE1-OE1 3.36Å
273H96.6Very high97.2Very high99 Ų9946.3 Ų46.346%0.45822%0.218SC..EExtended strand (participates in β ladder)trans-64.1170.1172.754.376.9000111.2E6 Y275E6-H273 IonicContact OE1-CE1 3.39Å; E6-H273 PolarHBondContact OE1-CE1 3.34Å; E6-H273 VanDerWaalsContact OE1-CE1 3.31Å; E6-H273 IonicContact OE1-NE2 3.19Å; E6-H273 PolarHBondContact OE1-NE2 2.95Å; E6-H273 IonicContact OE2-NE2 2.68Å; H273-Y275 AromaticContact CE1-CE1 3.7Å; H273-Y275 AromaticContact CE1-CZ 3.75Å; H273-Y275 WeakPolarHBondContact O-CD2 3.43Å; H273-Y275 WeakPolarHBondContact O-CE2 3.25Å
274R97.5Very high97.3Very high122 Ų12247.1 Ų47.146%0.4622%0.221SC..EExtended strand (participates in β ladder)trans-69.1136.4169-151.8179.4-167.6164.46.1108.4L226 E228 D255 G256 F257L226-R274 VanDerWaalsContact CD1-NH2 3.3Å; E228-R274 IonicContact OE1-NH1 3.49Å; D255-R274 PolarHBondContact O-NE 2.9Å; D255-R274 PolarHBondContact O-NH2 3.37Å; G256-R274 CarbonylContact O-C 3.01Å; G256-R274 WeakPolarHBondContact O-CA 3.44Å; F257-R274 HydrophobicContact CD1-CB 4.38Å; F257-R274 HydrophobicContact CD2-CG 4.22Å; F257-R274 HydrophobicContact CE1-CB 3.87Å; F257-R274 HydrophobicContact CE1-CG 4.36Å; F257-R274 HydrophobicContact CE2-CB 4.24Å; F257-R274 HydrophobicContact CE2-CG 3.88Å; F257-R274 HydrophobicContact CZ-CB 3.79Å; F257-R274 HydrophobicContact CZ-CG 3.96Å
275Y98Very high97.5Very high7 Ų743.1 Ų43.13%0.02720%0.204CC..PPolyproline II helixtrans-89.4165.2168.4-66.5-90.6000109.1E6 G256 V258 F272 H273 T277 I279 I293 F312E6-Y275 VanDerWaalsContact OE1-CE1 3.23Å; E6-Y275 WeakPolarHBondContact OE1-CE1 3.27Å; E6-Y275 PolarHBondContact OE2-OH 3.47Å; G256-Y275 PolarHBondContact O-N 3.2Å; V258-Y275 HydrophobicContact CB-CE2 4.33Å; V258-Y275 HydrophobicContact CG2-CD2 4.23Å; V258-Y275 HydrophobicContact CG2-CE2 3.87Å; F272-Y275 HydrophobicContact CB-CE2 4.17Å; H273-Y275 AromaticContact CE1-CE1 3.7Å; H273-Y275 AromaticContact CE1-CZ 3.75Å; H273-Y275 WeakPolarHBondContact O-CD2 3.43Å; H273-Y275 WeakPolarHBondContact O-CE2 3.25Å; Y275-T277 VanDerWaalsContact C-N 3.3Å; Y275-T277 PolarHBondContact O-N 3.42Å; Y275-I279 HydrophobicContact CD2-CD1 3.71Å; Y275-I279 HydrophobicContact CG-CD1 3.86Å; Y275-I293 HydrophobicContact CD1-CG2 4.31Å; Y275-I293 HydrophobicContact CD2-CG2 4.48Å; Y275-I293 HydrophobicContact CE1-CD1 3.99Å; Y275-I293 HydrophobicContact CE1-CG2 4.22Å; Y275-I293 HydrophobicContact CE2-CD1 4.21Å; Y275-I293 HydrophobicContact CE2-CG2 4.41Å; Y275-I293 HydrophobicContact CG-CG2 4.46Å; Y275-I293 WeakPolarHBondContact OH-CD1 3.31Å; Y275-F312 HydrophobicContact CD1-CB 4.47Å; Y275-F312 AromaticContact CD1-CD2 3.61Å; Y275-F312 HydrophobicContact CD1-CD2 3.61Å; Y275-F312 AromaticContact CD1-CE2 3.89Å; Y275-F312 HydrophobicContact CD1-CE2 3.89Å; Y275-F312 AromaticContact CD1-CG 3.96Å; Y275-F312 HydrophobicContact CD1-CG 3.96Å; Y275-F312 HydrophobicContact CD1-CZ 4.48Å; Y275-F312 HydrophobicContact CE1-CB 4.05Å; Y275-F312 HydrophobicContact CE1-CD1 4.48Å; Y275-F312 HydrophobicContact CE1-CD2 4.05Å; Y275-F312 AromaticContact CE1-CG 3.94Å; Y275-F312 HydrophobicContact CE1-CG 3.94Å
276P96.9Very high97.5Very high70 Ų7043.4 Ų43.446%0.45521%0.205SC..SBendtrans-58-38.7-171.2-27.236.1000114.2P307 F312P276-P307 HydrophobicContact CB-CB 3.73Å; P276-P307 HydrophobicContact CB-CG 4.34Å; P276-P307 WeakPolarHBondContact O-CG 3.3Å; P276-F312 HydrophobicContact CG-CE2 4.32Å; P276-F312 HydrophobicContact CG-CZ 3.97Å
277T97.3Very high97.5Very high12 Ų1241.7 Ų41.77%0.07420%0.201CC..SBendtrans-138.4-174.8179.8-170.80000110.9G256 Y275 S295G256-T277 WeakPolarHBondContact CA-O 3.49Å; Y275-T277 VanDerWaalsContact C-N 3.3Å; Y275-T277 PolarHBondContact O-N 3.42Å; T277-S295 WeakPolarHBondContact CG2-OG 3.46Å; T277-S295 PolarHBondContact N-OG 2.82Å; T277-S295 VanDerWaalsContact N-OG 3.11Å; T277-S295 PolarHBondContact O-OG 3.42Å
278S98.3Very high97.5Very high2 Ų235.8 Ų35.81%0.01418%0.176CC..  trans-38.7142.8172.8-97.20000113S254 S295 S296 E300S254-S278 WeakPolarHBondContact CA-OG 3.47Å; S254-S278 WeakPolarHBondContact CB-OG 3.21Å; S254-S278 PolarHBondContact OG-OG 2.87Å; S278-S295 CarbonylContact O-C 3.57Å; S278-S295 VanDerWaalsContact O-CA 3.25Å; S278-S295 WeakPolarHBondContact O-CA 3.2Å; S278-S296 CarbonylContact C-O 3.44Å; S278-S296 WeakPolarHBondContact CB-O 3.02Å; S278-S296 CarbonylContact O-C 3.47Å; S278-S296 PolarHBondContact O-N 3.37Å; S278-E300 PolarHBondContact OG-OE1 3.13Å; S278-E300 PolarHBondContact OG-OE2 3.19Å; S278-E300 VanDerWaalsContact OG-OE2 3.11Å
279I98.8Very high97.5Very high0 Ų033 Ų330%017%0.173CC..EExtended strand (participates in β ladder)trans-85119.2166.9-47.8-56.2000108N238 G253 F257 V258 Y275 L282 I293 A294N238-I279 VanDerWaalsContact CB-O 3.3Å; N238-I279 WeakPolarHBondContact CB-O 3.33Å; N238-I279 PolarHBondContact ND2-O 3.23Å; G253-I279 PolarHBondContact O-N 3.49Å; F257-I279 WeakPolarHBondContact O-CG1 3.39Å; V258-I279 HydrophobicContact CG2-CD1 4.1Å; V258-I279 HydrophobicContact CG2-CG1 3.99Å; V258-I279 HydrophobicContact CG2-CG2 4.39Å; Y275-I279 HydrophobicContact CD2-CD1 3.71Å; Y275-I279 HydrophobicContact CG-CD1 3.86Å; I279-L282 HydrophobicContact CG2-CD2 3.9Å; I279-L282 HydrophobicContact CG2-CG 3.98Å; I279-I293 HydrophobicContact CD1-CG2 3.98Å; I279-I293 HydrophobicContact CG2-CG2 4.25Å; I279-A294 WeakPolarHBondContact CA-O 3.47Å
280A98.6Very high97.5Very high9 Ų933.7 Ų33.77%0.07418%0.176CC..EExtended strand (participates in β ladder)trans-91.9-44.7-178.900000112.2I17 A294 M298I17-A280 VanDerWaalsContact O-CB 3.31Å; I17-A280 WeakPolarHBondContact O-CB 3.3Å; A280-A294 HydrophobicContact CB-CB 4.47Å; A280-A294 PolarHBondContact N-O 3.17Å; A280-M298 HydrophobicContact CB-CE 4.41Å; A280-M298 HydrophobicContact CB-CG 4.33Å; A280-M298 HydrophobicContact CB-SD 3.4Å; A280-M298 WeakPolarHBondContact CB-SD 3.31Å
281S98.8Very high97.6Very high13 Ų1332.3 Ų32.39%0.09117%0.166CC..EExtended strand (participates in β ladder)trans-146.7155.4-176-156.80000112.8A19 V20 A294A19-S281 WeakPolarHBondContact CA-OG 3.34Å; V20-S281 PolarHBondContact N-OG 2.91Å; S281-A294 PolarHBondContact O-N 2.91Å
282L98.9Very high97.7Very high9 Ų929 Ų295%0.04715%0.151CC..EExtended strand (participates in β ladder)trans-143.2133.3-178.4-70.5177.7000110.5A239 S241 A250 V258 I279 L291 A292 I293A239-L282 HydrophobicContact CB-CB 4Å; A239-L282 HydrophobicContact CB-CD1 3.92Å; A239-L282 HydrophobicContact CB-CG 3.69Å; S241-L282 WeakPolarHBondContact CB-O 3.31Å; S241-L282 PolarHBondContact OG-O 2.95Å; A250-L282 HydrophobicContact CB-CD1 3.9Å; V258-L282 HydrophobicContact CG1-CD1 4.36Å; V258-L282 HydrophobicContact CG2-CD2 4.03Å; I279-L282 HydrophobicContact CG2-CD2 3.9Å; I279-L282 HydrophobicContact CG2-CG 3.98Å; L282-L291 HydrophobicContact CB-CD1 4.49Å; L282-L291 HydrophobicContact CD2-CD1 4.45Å; L282-L291 HydrophobicContact CD2-CD2 4.22Å; L282-L291 HydrophobicContact CD2-CG 4.42Å; L282-A292 WeakPolarHBondContact CA-O 3.49Å; L282-I293 HydrophobicContact CD2-CB 4.11Å; L282-I293 HydrophobicContact CD2-CG1 3.85Å; L282-I293 HydrophobicContact CD2-CG2 3.95Å
283A98.6Very high97.7Very high7 Ų728.5 Ų28.56%0.05815%0.149CC..EExtended strand (participates in β ladder)trans-137.7123.2170.400000110.8V20 F22 S241 L291 A292V20-A283 HydrophobicContact CG2-CB 4.03Å; V20-A283 WeakPolarHBondContact O-CB 3.43Å; F22-A283 HydrophobicContact CD2-CB 4.01Å; F22-A283 WeakPolarHBondContact CD2-O 3.23Å; F22-A283 VanDerWaalsContact CE2-O 3.27Å; F22-A283 WeakPolarHBondContact CE2-O 3.36Å; S241-A283 VanDerWaalsContact OG-CA 3.32Å; S241-A283 WeakPolarHBondContact OG-CA 3.47Å; A283-L291 WeakPolarHBondContact O-CA 3.25Å; A283-A292 PolarHBondContact N-O 2.77Å; A283-A292 VanDerWaalsContact N-O 3.08Å; A283-A292 PolarHBondContact O-N 3.47Å
284F98.6Very high97.8Very high16 Ų1623.8 Ų23.87%0.0713%0.127CC..EExtended strand (participates in β ladder)trans-73.6150.1160.5-76.6-82.8000110F22 S241 F242 H243 A250 I260 M290 L291 V316 T321F22-F284 VanDerWaalsContact CD2-C 3.41Å; F22-F284 WeakPolarHBondContact CD2-O 3.3Å; S241-F284 WeakPolarHBondContact O-CE2 3.41Å; S241-F284 PolarHBondContact OG-N 3.34Å; F242-F284 VanDerWaalsContact O-CD2 3.27Å; F242-F284 WeakPolarHBondContact O-CD2 3.3Å; H243-F284 HydrophobicContact CB-CD1 4.46Å; H243-F284 HydrophobicContact CB-CD2 4.31Å; H243-F284 HydrophobicContact CB-CE1 4.33Å; H243-F284 HydrophobicContact CB-CE2 4.15Å; H243-F284 HydrophobicContact CB-CG 4.45Å; H243-F284 HydrophobicContact CB-CZ 4.16Å; H243-F284 AromaticContact CD2-CE1 3.74Å; A250-F284 HydrophobicContact CB-CE2 3.65Å; A250-F284 HydrophobicContact CB-CZ 3.98Å; I260-F284 HydrophobicContact CD1-CZ 4.33Å; F284-M290 CarbonylContact C-O 3.54Å; F284-M290 VanDerWaalsContact CA-O 3.31Å; F284-M290 WeakPolarHBondContact CA-O 3.47Å; F284-L291 HydrophobicContact CD1-CB 4.15Å; F284-L291 HydrophobicContact CD1-CD1 3.89Å; F284-L291 HydrophobicContact CD2-CD1 3.71Å; F284-L291 HydrophobicContact CE1-CB 4.14Å; F284-L291 HydrophobicContact CE1-CD1 3.97Å; F284-L291 HydrophobicContact CE1-CG 4.48Å; F284-L291 HydrophobicContact CE2-CD1 3.82Å; F284-L291 HydrophobicContact CG-CD1 3.77Å; F284-L291 HydrophobicContact CZ-CD1 3.95Å; F284-V316 HydrophobicContact CD1-CG2 4.45Å; F284-V316 HydrophobicContact CE1-CG2 4.15Å; F284-T321 HydrophobicContact CE1-CG2 4.28Å
285S97.9Very high97.9Very high2 Ų218 Ų181%0.01411%0.105CC..  trans-66.7162.4168.555.90000111.5F22 D287 G288 T289 M290F22-S285 VanDerWaalsContact CD2-N 3.34Å; S285-D287 VanDerWaalsContact C-N 3.29Å; S285-D287 VanDerWaalsContact CB-OD1 3.23Å; S285-D287 WeakPolarHBondContact CB-OD1 3.49Å; S285-D287 PolarHBondContact O-N 3.09Å; S285-D287 PolarHBondContact OG-OD1 2.92Å; S285-G288 WeakPolarHBondContact O-CA 3.37Å; S285-G288 PolarHBondContact O-N 2.66Å; S285-G288 PolarHBondContact OG-N 3.39Å; S285-T289 PolarHBondContact OG-N 2.86Å; S285-M290 PolarHBondContact N-O 3.3Å; S285-M290 PolarHBondContact OG-N 3.06Å; S285-M290 PolarHBondContact OG-O 3.23Å
286N95.2Very high97.9Very high60 Ų6017.6 Ų17.632%0.32110%0.103SC..THydrogen-bonded Turntrans-63.3-34.8-177.571.4-36.9000112.9P24 S25 T26 A27 S244 G288P24-N286 WeakPolarHBondContact O-CB 3.23Å; P24-N286 PolarHBondContact O-ND2 2.74Å; S25-N286 PolarHBondContact O-ND2 2.85Å; S25-N286 VanDerWaalsContact O-ND2 3.09Å; T26-N286 PolarHBondContact N-ND2 2.8Å; A27-N286 PolarHBondContact N-OD1 2.81Å; S244-N286 WeakPolarHBondContact CB-O 3.13Å; S244-N286 PolarHBondContact OG-O 2.96Å; N286-G288 VanDerWaalsContact C-N 3.34Å
287D95.9Very high97.9Very high70 Ų7014.6 Ų14.637%0.3748%0.083SC..THydrogen-bonded Turntrans-78.9-13171.568.3-12000113.9S285 T289S285-D287 VanDerWaalsContact C-N 3.29Å; S285-D287 VanDerWaalsContact CB-OD1 3.23Å; S285-D287 WeakPolarHBondContact CB-OD1 3.49Å; S285-D287 PolarHBondContact O-N 3.09Å; S285-D287 PolarHBondContact OG-OD1 2.92Å; D287-T289 VanDerWaalsContact C-N 3.3Å; D287-T289 HydrophobicContact CB-CG2 4.34Å; D287-T289 PolarHBondContact O-N 3.32Å; D287-T289 PolarHBondContact OD1-N 2.89Å; D287-T289 PolarHBondContact OD1-OG1 3.3Å; D287-T289 VanDerWaalsContact OD1-OG1 3.06Å; D287-T289 WeakPolarHBondContact OD2-CB 3.43Å; D287-T289 WeakPolarHBondContact OD2-CG2 3.23Å; D287-T289 PolarHBondContact OD2-OG1 3.46Å
288G96.2Very high97.7Very high2 Ų216.7 Ų16.72%0.0219%0.093CC..SBendtrans77.52-177.400000115.5H243 S244 S285 N286 M290 V316H243-G288 PolarHBondContact NE2-O 2.82Å; S244-G288 PolarHBondContact OG-N 3.36Å; S285-G288 WeakPolarHBondContact O-CA 3.37Å; S285-G288 PolarHBondContact O-N 2.66Å; S285-G288 PolarHBondContact OG-N 3.39Å; N286-G288 VanDerWaalsContact C-N 3.34Å; G288-M290 VanDerWaalsContact C-N 3.28Å; G288-M290 PolarHBondContact O-N 3.06Å; G288-V316 WeakPolarHBondContact O-CG2 3.43Å
289T96.4Very high97.5Very high64 Ų6421.3 Ų21.339%0.39311%0.114SC..SBendtrans-73.9-17.5-176.864.80000113.9S285 D287 Q315 V316S285-T289 PolarHBondContact OG-N 2.86Å; D287-T289 VanDerWaalsContact C-N 3.3Å; D287-T289 HydrophobicContact CB-CG2 4.34Å; D287-T289 PolarHBondContact O-N 3.32Å; D287-T289 PolarHBondContact OD1-N 2.89Å; D287-T289 PolarHBondContact OD1-OG1 3.3Å; D287-T289 VanDerWaalsContact OD1-OG1 3.06Å; D287-T289 WeakPolarHBondContact OD2-CB 3.43Å; D287-T289 WeakPolarHBondContact OD2-CG2 3.23Å; D287-T289 PolarHBondContact OD2-OG1 3.46Å; T289-Q315 WeakPolarHBondContact O-CA 3.14Å; T289-V316 WeakPolarHBondContact O-CG2 3.43Å; T289-V316 PolarHBondContact O-N 2.54Å
290M97.6Very high97.1Very high34 Ų3424 Ų2417%0.16713%0.127CC..EExtended strand (participates in β ladder)trans-129.4151.9179.9-54.4-169-165.900112.2F22 V44 F284 S285 G288 I313 R314 Q315F22-M290 HydrophobicContact CE2-CB 4.45Å; F22-M290 HydrophobicContact CZ-CB 3.89Å; V44-M290 HydrophobicContact CG1-SD 3.75Å; F284-M290 CarbonylContact C-O 3.54Å; F284-M290 VanDerWaalsContact CA-O 3.31Å; F284-M290 WeakPolarHBondContact CA-O 3.47Å; S285-M290 PolarHBondContact N-O 3.3Å; S285-M290 PolarHBondContact OG-N 3.06Å; S285-M290 PolarHBondContact OG-O 3.23Å; G288-M290 VanDerWaalsContact C-N 3.28Å; G288-M290 PolarHBondContact O-N 3.06Å; M290-I313 HydrophobicContact CB-CG2 4.4Å; M290-I313 HydrophobicContact SD-CG2 3.91Å; M290-R314 CarbonylContact C-O 3.53Å; M290-R314 VanDerWaalsContact CA-O 3.28Å; M290-R314 WeakPolarHBondContact CA-O 3.45Å; M290-Q315 HydrophobicContact CG-CG 4.44Å
291L98.6Very high96.7Very high0 Ų030.2 Ų30.20%015%0.152CC..EExtended strand (participates in β ladder)trans-123.2122166.7-17772.4000109A250 V258 F272 L282 A283 F284 I293 R314 V316A250-L291 HydrophobicContact CB-CD1 4.39Å; A250-L291 HydrophobicContact CB-CD2 4.26Å; V258-L291 HydrophobicContact CG1-CD2 4.05Å; F272-L291 HydrophobicContact CE2-CD2 3.86Å; L282-L291 HydrophobicContact CB-CD1 4.49Å; L282-L291 HydrophobicContact CD2-CD1 4.45Å; L282-L291 HydrophobicContact CD2-CD2 4.22Å; L282-L291 HydrophobicContact CD2-CG 4.42Å; A283-L291 WeakPolarHBondContact O-CA 3.25Å; F284-L291 HydrophobicContact CD1-CB 4.15Å; F284-L291 HydrophobicContact CD1-CD1 3.89Å; F284-L291 HydrophobicContact CD2-CD1 3.71Å; F284-L291 HydrophobicContact CE1-CB 4.14Å; F284-L291 HydrophobicContact CE1-CD1 3.97Å; F284-L291 HydrophobicContact CE1-CG 4.48Å; F284-L291 HydrophobicContact CE2-CD1 3.82Å; F284-L291 HydrophobicContact CG-CD1 3.77Å; F284-L291 HydrophobicContact CZ-CD1 3.95Å; L291-I293 HydrophobicContact CD2-CD1 3.98Å; L291-I293 HydrophobicContact CD2-CG1 3.85Å; L291-I293 HydrophobicContact CG-CD1 4.38Å; L291-I293 HydrophobicContact CG-CG1 3.85Å; L291-R314 PolarHBondContact N-O 2.69Å; L291-R314 PolarHBondContact O-N 3.41Å; L291-V316 HydrophobicContact CB-CG1 4.02Å
292A98.8Very high96.4Very high0 Ų031.2 Ų31.20%016%0.164CC..EExtended strand (participates in β ladder)trans-87.8130.6168.400000109.2V20 F22 L30 L282 A283 I313V20-A292 HydrophobicContact CG2-CB 4.11Å; F22-A292 HydrophobicContact CD2-CB 4.28Å; F22-A292 HydrophobicContact CE2-CB 3.56Å; F22-A292 HydrophobicContact CZ-CB 4.04Å; L30-A292 HydrophobicContact CD1-CB 3.61Å; L30-A292 HydrophobicContact CD2-CB 4.04Å; L282-A292 WeakPolarHBondContact CA-O 3.49Å; A283-A292 PolarHBondContact N-O 2.77Å; A283-A292 VanDerWaalsContact N-O 3.08Å; A283-A292 PolarHBondContact O-N 3.47Å; A292-I313 HydrophobicContact CB-CD1 3.76Å
293I98.8Very high96Very high0 Ų037.7 Ų37.70%020%0.199CC..EExtended strand (participates in β ladder)trans-127.9107.4-170.6-53.7171.5000108.3V258 F272 Y275 I279 L282 L291 S295 I311 F312 R314V258-I293 HydrophobicContact CG2-CD1 4.33Å; V258-I293 HydrophobicContact CG2-CG2 3.95Å; F272-I293 HydrophobicContact CD2-CD1 4.39Å; Y275-I293 HydrophobicContact CD1-CG2 4.31Å; Y275-I293 HydrophobicContact CD2-CG2 4.48Å; Y275-I293 HydrophobicContact CE1-CD1 3.99Å; Y275-I293 HydrophobicContact CE1-CG2 4.22Å; Y275-I293 HydrophobicContact CE2-CD1 4.21Å; Y275-I293 HydrophobicContact CE2-CG2 4.41Å; Y275-I293 HydrophobicContact CG-CG2 4.46Å; Y275-I293 WeakPolarHBondContact OH-CD1 3.31Å; I279-I293 HydrophobicContact CD1-CG2 3.98Å; I279-I293 HydrophobicContact CG2-CG2 4.25Å; L282-I293 HydrophobicContact CD2-CB 4.11Å; L282-I293 HydrophobicContact CD2-CG1 3.85Å; L282-I293 HydrophobicContact CD2-CG2 3.95Å; L291-I293 HydrophobicContact CD2-CD1 3.98Å; L291-I293 HydrophobicContact CD2-CG1 3.85Å; L291-I293 HydrophobicContact CG-CD1 4.38Å; L291-I293 HydrophobicContact CG-CG1 3.85Å; I293-S295 PolarHBondContact O-N 2.95Å; I293-I311 CarbonylContact O-C 3.58Å; I293-I311 WeakPolarHBondContact O-CA 3.48Å; I293-F312 HydrophobicContact CB-CB 4.34Å; I293-F312 PolarHBondContact N-O 2.92Å; I293-F312 PolarHBondContact O-N 3.23Å; I293-R314 HydrophobicContact CD1-CB 4.19Å
294A98.8Very high95.8Very high0 Ų041.2 Ų41.20%022%0.216CC..EExtended strand (participates in β ladder)trans-85.7108.1171.400000109.5I17 V20 I279 A280 S281I17-A294 HydrophobicContact CB-CB 3.96Å; I17-A294 HydrophobicContact CD1-CB 4.2Å; I17-A294 HydrophobicContact CG2-CB 3.54Å; V20-A294 HydrophobicContact CG1-CB 3.95Å; I279-A294 WeakPolarHBondContact CA-O 3.47Å; A280-A294 HydrophobicContact CB-CB 4.47Å; A280-A294 PolarHBondContact N-O 3.17Å; S281-A294 PolarHBondContact O-N 2.91Å
295S98.6Very high95.6Very high0 Ų046.4 Ų46.40%025%0.254CS..EExtended strand (participates in β ladder)trans-90.8105.2166.8-1670000107.5T277 S278 I293 D309 A310T277-S295 WeakPolarHBondContact CG2-OG 3.46Å; T277-S295 PolarHBondContact N-OG 2.82Å; T277-S295 VanDerWaalsContact N-OG 3.11Å; T277-S295 PolarHBondContact O-OG 3.42Å; S278-S295 CarbonylContact O-C 3.57Å; S278-S295 VanDerWaalsContact O-CA 3.25Å; S278-S295 WeakPolarHBondContact O-CA 3.2Å; I293-S295 PolarHBondContact O-N 2.95Å; S295-D309 WeakPolarHBondContact O-CA 3.49Å; S295-A310 PolarHBondContact N-O 2.92Å; S295-A310 PolarHBondContact O-N 2.69Å
296S98.1Very high95.4Very high0 Ų049.4 Ų49.40%027%0.268CS..  trans-142.2143.1177.8-83.60000110.5I17 S278 D309I17-S296 WeakPolarHBondContact CB-OG 3.46Å; I17-S296 WeakPolarHBondContact CD1-OG 3.16Å; I17-S296 PolarHBondContact N-OG 2.76Å; S278-S296 CarbonylContact C-O 3.44Å; S278-S296 WeakPolarHBondContact CB-O 3.02Å; S278-S296 CarbonylContact O-C 3.47Å; S278-S296 PolarHBondContact O-N 3.37Å; S296-D309 WeakPolarHBondContact CA-OD1 3.4Å; S296-D309 WeakPolarHBondContact CB-OD1 3.24Å; S296-D309 PolarHBondContact OG-OD1 3.3Å
297Y96.7Very high95.4Very high6 Ų649.8 Ų49.82%0.02427%0.273CS..  trans-67.1141.7178.5-174.3-124.3000110.7H299 E300 K301 G302 I304 H306Y297-H299 VanDerWaalsContact CE1-CA 3.47Å; Y297-H299 HydrophobicContact CE1-CB 4.32Å; Y297-E300 VanDerWaalsContact CE2-CD 3.4Å; Y297-E300 HydrophobicContact CE2-CG 4.34Å; Y297-E300 VanDerWaalsContact CE2-OE1 3.31Å; Y297-E300 WeakPolarHBondContact CE2-OE1 3.31Å; Y297-E300 WeakPolarHBondContact CE2-OE2 3.31Å; Y297-K301 WeakPolarHBondContact OH-CA 3.37Å; Y297-K301 WeakPolarHBondContact OH-CB 3.48Å; Y297-K301 PolarHBondContact OH-N 2.77Å; Y297-G302 WeakPolarHBondContact CE1-O 3.31Å; Y297-G302 PolarHBondContact OH-O 3.15Å; Y297-I304 HydrophobicContact CE1-CG1 4.08Å; Y297-I304 HydrophobicContact CE2-CD1 4.2Å; Y297-I304 HydrophobicContact CE2-CG1 4.36Å; Y297-H306 AromaticContact CD1-CD2 3.25Å; Y297-H306 WeakPolarHBondContact CD1-CD2 3.42Å; Y297-H306 AromaticContact CD1-CG 3.95Å; Y297-H306 AromaticContact CD1-NE2 3.62Å; Y297-H306 HydrophobicContact CD2-CB 4.38Å; Y297-H306 HydrophobicContact CG-CB 4.14Å; Y297-H306 AromaticContact CG-CD2 3.57Å; Y297-H306 AromaticContact CG-CG 3.78Å; Y297-H306 AromaticContact CG-NE2 4Å
298M94.7Very high95.3Very high56 Ų5653.4 Ų53.428%0.27629%0.288SS..  trans-117.621.1-173.1-60.9-63.1-67.900112.5R183 A280 E300R183-M298 VanDerWaalsContact NH2-CE 3.35Å; A280-M298 HydrophobicContact CB-CE 4.41Å; A280-M298 HydrophobicContact CB-CG 4.33Å; A280-M298 HydrophobicContact CB-SD 3.4Å; A280-M298 WeakPolarHBondContact CB-SD 3.31Å; M298-E300 VanDerWaalsContact C-OE2 3.28Å; M298-E300 VanDerWaalsContact CA-OE2 3.32Å; M298-E300 WeakPolarHBondContact CA-OE2 3.41Å; M298-E300 WeakPolarHBondContact CB-OE2 3.16Å; M298-E300 PolarHBondContact N-OE2 3.33Å; M298-E300 PolarHBondContact O-N 2.67Å; M298-E300 VanDerWaalsContact O-N 3.15Å
299H92.8Very high95.4Very high99 Ų9954.8 Ų54.846%0.45830%0.295SS..  trans53.125-175.6-64.3-106.5000114.3Y297 K301 G302 D303Y297-H299 VanDerWaalsContact CE1-CA 3.47Å; Y297-H299 HydrophobicContact CE1-CB 4.32Å; H299-K301 PolarHBondContact O-N 3.28Å; H299-K301 VanDerWaalsContact O-N 3.09Å; H299-G302 PolarHBondContact O-N 3.22Å; H299-D303 IonicContact CE1-OD1 2.84Å; H299-D303 PolarHBondContact CE1-OD1 2.77Å; H299-D303 IonicContact ND1-OD1 2.7Å; H299-D303 PolarHBondContact ND1-OD1 2.66Å
300E90.3Very high95.5Very high58 Ų5851.9 Ų51.927%0.27128%0.278SS..THydrogen-bonded Turntrans-66.3-12.5-176.467.5-84.8-171.700114.8S278 Y297 M298S278-E300 PolarHBondContact OG-OE1 3.13Å; S278-E300 PolarHBondContact OG-OE2 3.19Å; S278-E300 VanDerWaalsContact OG-OE2 3.11Å; Y297-E300 VanDerWaalsContact CE2-CD 3.4Å; Y297-E300 HydrophobicContact CE2-CG 4.34Å; Y297-E300 VanDerWaalsContact CE2-OE1 3.31Å; Y297-E300 WeakPolarHBondContact CE2-OE1 3.31Å; Y297-E300 WeakPolarHBondContact CE2-OE2 3.31Å; M298-E300 VanDerWaalsContact C-OE2 3.28Å; M298-E300 VanDerWaalsContact CA-OE2 3.32Å; M298-E300 WeakPolarHBondContact CA-OE2 3.41Å; M298-E300 WeakPolarHBondContact CB-OE2 3.16Å; M298-E300 PolarHBondContact N-OE2 3.33Å; M298-E300 PolarHBondContact O-N 2.67Å; M298-E300 VanDerWaalsContact O-N 3.15Å
301K90.1Very high95.5Very high139 Ų13950.4 Ų50.460%0.60427%0.27SS*.THydrogen-bonded Turntrans-119.514.7172.4-65176.8179.5-179.40112.8Y297 H299 I304Y297-K301 WeakPolarHBondContact OH-CA 3.37Å; Y297-K301 WeakPolarHBondContact OH-CB 3.48Å; Y297-K301 PolarHBondContact OH-N 2.77Å; H299-K301 PolarHBondContact O-N 3.28Å; H299-K301 VanDerWaalsContact O-N 3.09Å; K301-I304 HydrophobicContact CB-CD1 4.09Å; K301-I304 HydrophobicContact CD-CD1 4.16Å
302G92.1Very high95.5Very high34 Ų3451.7 Ų51.735%0.35128%0.276SS..SBendtrans73.1-160.2-169.100000112.2Y297 H299 I304Y297-G302 WeakPolarHBondContact CE1-O 3.31Å; Y297-G302 PolarHBondContact OH-O 3.15Å; H299-G302 PolarHBondContact O-N 3.22Å; G302-I304 PolarHBondContact O-N 2.8Å
303D91.9Very high95.5Very high144 Ų14451.7 Ų51.777%0.7728%0.276SS*.SBendtrans-85.3106.6-170.7-53-36.4000110.7H299H299-D303 IonicContact CE1-OD1 2.84Å; H299-D303 PolarHBondContact CE1-OD1 2.77Å; H299-D303 IonicContact ND1-OD1 2.7Å; H299-D303 PolarHBondContact ND1-OD1 2.66Å
304I94.1Very high95.4Very high81 Ų8152.8 Ų52.842%0.41528%0.28SS..  trans-134.3159.2-178.662.7172.5000109.7Y297 K301 G302 H306Y297-I304 HydrophobicContact CE1-CG1 4.08Å; Y297-I304 HydrophobicContact CE2-CD1 4.2Å; Y297-I304 HydrophobicContact CE2-CG1 4.36Å; K301-I304 HydrophobicContact CB-CD1 4.09Å; K301-I304 HydrophobicContact CD-CD1 4.16Å; G302-I304 PolarHBondContact O-N 2.8Å; I304-H306 PolarHBondContact O-CD2 3.24Å; I304-H306 PolarHBondContact O-N 3.03Å
305S93.4Very high95.4Very high125 Ų12558.3 Ų58.387%0.87431%0.306SS*.  trans-66131164.8-176.80000109.9
306H93.8Very high95.2Very high65 Ų6559.1 Ų59.130%0.30131%0.311SS..  trans-136161.6178.959.481.7000110.7Y297 I304Y297-H306 AromaticContact CD1-CD2 3.25Å; Y297-H306 WeakPolarHBondContact CD1-CD2 3.42Å; Y297-H306 AromaticContact CD1-CG 3.95Å; Y297-H306 AromaticContact CD1-NE2 3.62Å; Y297-H306 HydrophobicContact CD2-CB 4.38Å; Y297-H306 HydrophobicContact CG-CB 4.14Å; Y297-H306 AromaticContact CG-CD2 3.57Å; Y297-H306 AromaticContact CG-CG 3.78Å; Y297-H306 AromaticContact CG-NE2 4Å; I304-H306 PolarHBondContact O-CD2 3.24Å; I304-H306 PolarHBondContact O-N 3.03Å
307P95.3Very high95.1Very high68 Ų6862.4 Ų62.444%0.44233%0.331SS..PPolyproline II helixtrans-60.8154.8171.4-26.639.1000112.8P276P276-P307 HydrophobicContact CB-CB 3.73Å; P276-P307 HydrophobicContact CB-CG 4.34Å; P276-P307 WeakPolarHBondContact O-CG 3.3Å
308E95Very high95Very high147 Ų14766.1 Ų66.169%0.68735%0.351SS*.PPolyproline II helixtrans-52.6144.6176.9-64.5179.4173.600113.2K8K8-E308 IonicContact NZ-OE2 2.84Å; K8-E308 PolarHBondContact NZ-OE2 2.87Å
309D97.4Very high94.9Very high31 Ų3167 Ų6717%0.16637%0.367CS..PPolyproline II helixtrans-60.6140.5167.1-60.7-75.3000111.9K8 I17 S295 S296K8-D309 PolarHBondContact NZ-O 3.31Å; I17-D309 HydrophobicContact CD1-CB 4.29Å; S295-D309 WeakPolarHBondContact O-CA 3.49Å; S296-D309 WeakPolarHBondContact CA-OD1 3.4Å; S296-D309 WeakPolarHBondContact CB-OD1 3.24Å; S296-D309 PolarHBondContact OG-OD1 3.3Å
310A98.1Very high94.9Very high3 Ų363.4 Ų63.43%0.02535%0.351CS..EExtended strand (participates in β ladder)trans-154.9139.7-175.300000112.2K8 S295 F312K8-A310 HydrophobicContact CD-CB 3.9Å; K8-A310 HydrophobicContact CG-CB 4.27Å; S295-A310 PolarHBondContact N-O 2.92Å; S295-A310 PolarHBondContact O-N 2.69Å; A310-F312 HydrophobicContact CB-CD2 4.21Å; A310-F312 HydrophobicContact CB-CE2 3.45Å; A310-F312 VanDerWaalsContact CB-CE2 3.45Å; A310-F312 HydrophobicContact CB-CZ 3.78Å
311I98.7Very high95.2Very high2 Ų260.7 Ų60.71%0.0134%0.338CS..EExtended strand (participates in β ladder)trans-101.7128.1166.3-58.3175.2000107.8K8 L9 I17 V20 L30 V32 I293 I313K8-I311 CarbonylContact C-O 3.52Å; K8-I311 WeakPolarHBondContact CA-O 3.37Å; L9-I311 HydrophobicContact CB-CB 3.95Å; L9-I311 HydrophobicContact CB-CG2 4.23Å; L9-I311 WeakPolarHBondContact CB-O 3.44Å; L9-I311 HydrophobicContact CD2-CB 4.06Å; L9-I311 HydrophobicContact CD2-CD1 4.14Å; L9-I311 HydrophobicContact CD2-CG2 3.95Å; L9-I311 PolarHBondContact N-O 3.33Å; I17-I311 HydrophobicContact CD1-CD1 4.15Å; I17-I311 HydrophobicContact CD1-CG1 3.49Å; I17-I311 VanDerWaalsContact CD1-CG1 3.49Å; I17-I311 HydrophobicContact CG1-CG1 4.34Å; I17-I311 HydrophobicContact CG2-CD1 4.46Å; V20-I311 HydrophobicContact CG1-CD1 4.02Å; V20-I311 HydrophobicContact CG1-CG1 4.44Å; L30-I311 HydrophobicContact CD2-CG2 4.19Å; V32-I311 HydrophobicContact CB-CD1 4.14Å; V32-I311 HydrophobicContact CG1-CD1 3.51Å; V32-I311 HydrophobicContact CG2-CD1 3.48Å; V32-I311 VanDerWaalsContact CG2-CD1 3.48Å; I293-I311 CarbonylContact O-C 3.58Å; I293-I311 WeakPolarHBondContact O-CA 3.48Å; I311-I313 HydrophobicContact CG2-CD1 3.98Å
312F98.6Very high95.4Very high28 Ų2858.4 Ų58.412%0.12333%0.328CS..EExtended strand (participates in β ladder)trans-109.1133.1171.6-59.6-94000108.8E6 Y7 K8 Y275 P276 I293 A310E6-F312 HydrophobicContact CG-CB 4.03Å; E6-F312 HydrophobicContact CG-CD1 4.48Å; Y7-F312 WeakPolarHBondContact O-CA 3.28Å; K8-F312 HydrophobicContact CB-CD1 4.29Å; K8-F312 HydrophobicContact CB-CE1 4.11Å; Y275-F312 HydrophobicContact CD1-CB 4.47Å; Y275-F312 AromaticContact CD1-CD2 3.61Å; Y275-F312 HydrophobicContact CD1-CD2 3.61Å; Y275-F312 AromaticContact CD1-CE2 3.89Å; Y275-F312 HydrophobicContact CD1-CE2 3.89Å; Y275-F312 AromaticContact CD1-CG 3.96Å; Y275-F312 HydrophobicContact CD1-CG 3.96Å; Y275-F312 HydrophobicContact CD1-CZ 4.48Å; Y275-F312 HydrophobicContact CE1-CB 4.05Å; Y275-F312 HydrophobicContact CE1-CD1 4.48Å; Y275-F312 HydrophobicContact CE1-CD2 4.05Å; Y275-F312 AromaticContact CE1-CG 3.94Å; Y275-F312 HydrophobicContact CE1-CG 3.94Å; P276-F312 HydrophobicContact CG-CE2 4.32Å; P276-F312 HydrophobicContact CG-CZ 3.97Å; I293-F312 HydrophobicContact CB-CB 4.34Å; I293-F312 PolarHBondContact N-O 2.92Å; I293-F312 PolarHBondContact O-N 3.23Å; A310-F312 HydrophobicContact CB-CD2 4.21Å; A310-F312 HydrophobicContact CB-CE2 3.45Å; A310-F312 VanDerWaalsContact CB-CE2 3.45Å; A310-F312 HydrophobicContact CB-CZ 3.78Å
313I98.4Very high95.5Very high0 Ų059 Ų590%033%0.326CS..EExtended strand (participates in β ladder)trans-104.8116.8170.5-51-58.5000107.4E6 Y7 L9 L30 V44 M290 A292 I311E6-I313 VanDerWaalsContact CA-O 3.25Å; E6-I313 WeakPolarHBondContact CA-O 3.31Å; Y7-I313 HydrophobicContact CD1-CB 4.47Å; Y7-I313 HydrophobicContact CE1-CB 3.84Å; Y7-I313 HydrophobicContact CE1-CG2 4.13Å; Y7-I313 HydrophobicContact CE2-CB 3.99Å; Y7-I313 HydrophobicContact CE2-CG1 3.89Å; Y7-I313 PolarHBondContact N-O 2.78Å; Y7-I313 VanDerWaalsContact N-O 3.13Å; Y7-I313 PolarHBondContact O-N 2.98Å; L9-I313 HydrophobicContact CD1-CG1 4.1Å; L30-I313 HydrophobicContact CD2-CD1 4Å; V44-I313 HydrophobicContact CG1-CG1 4.25Å; V44-I313 HydrophobicContact CG1-CG2 3.72Å; M290-I313 HydrophobicContact CB-CG2 4.4Å; M290-I313 HydrophobicContact SD-CG2 3.91Å; A292-I313 HydrophobicContact CB-CD1 3.76Å; I311-I313 HydrophobicContact CG2-CD1 3.98Å
314R97.8Very high95.3Very high22 Ų2257.9 Ų57.98%0.08331%0.314CS..EExtended strand (participates in β ladder)trans-109.2122.6-179.8-174.8176.3-178.468.411.7110.5N5 E6 F272 M290 L291 I293 V316 E320N5-R314 VanDerWaalsContact ND2-CZ 3.28Å; N5-R314 PolarHBondContact ND2-NH2 2.98Å; N5-R314 CarbonylContact O-C 3.5Å; N5-R314 WeakPolarHBondContact O-CA 3.26Å; N5-R314 PolarHBondContact OD1-NH1 3.28Å; N5-R314 PolarHBondContact OD1-NH2 3.19Å; E6-R314 HydrophobicContact CB-CB 4.31Å; E6-R314 HydrophobicContact CB-CG 4.3Å; E6-R314 HydrophobicContact CG-CB 4.03Å; E6-R314 HydrophobicContact CG-CG 4.45Å; E6-R314 WeakPolarHBondContact OE2-CD 3.3Å; E6-R314 IonicContact OE2-NH1 3.34Å; E6-R314 PolarHBondContact OE2-NH1 3.09Å; F272-R314 VanDerWaalsContact CE2-CD 3.47Å; M290-R314 CarbonylContact C-O 3.53Å; M290-R314 VanDerWaalsContact CA-O 3.28Å; M290-R314 WeakPolarHBondContact CA-O 3.45Å; L291-R314 PolarHBondContact N-O 2.69Å; L291-R314 PolarHBondContact O-N 3.41Å; I293-R314 HydrophobicContact CD1-CB 4.19Å; R314-V316 HydrophobicContact CG-CG1 4.17Å; R314-E320 IonicContact CZ-OE1 3.9Å; R314-E320 IonicContact NE-OE1 2.73Å; R314-E320 IonicContact NH2-OE1 3.63Å; R314-E320 PolarHBondContact NH2-OE1 2.86Å
315Q97.2Very high94.5Very high117 Ų11759.9 Ų59.955%0.54734%0.335SS..EExtended strand (participates in β ladder)trans-72.6123.5163.6-72.9-176.5-10.400108.8N5 T289 M290N5-Q315 PolarHBondContact ND2-O 3.26Å; N5-Q315 PolarHBondContact O-N 3.01Å; T289-Q315 WeakPolarHBondContact O-CA 3.14Å; M290-Q315 HydrophobicContact CG-CG 4.44Å
316V95.9Very high92.8Very high17 Ų1761.8 Ų61.810%0.10334%0.342CS..  trans-108.8147.8-175.2-67.50000111.2F272 F284 G288 T289 L291 R314 T321F272-V316 HydrophobicContact CZ-CG1 4.12Å; F284-V316 HydrophobicContact CD1-CG2 4.45Å; F284-V316 HydrophobicContact CE1-CG2 4.15Å; G288-V316 WeakPolarHBondContact O-CG2 3.43Å; T289-V316 WeakPolarHBondContact O-CG2 3.43Å; T289-V316 PolarHBondContact O-N 2.54Å; L291-V316 HydrophobicContact CB-CG1 4.02Å; R314-V316 HydrophobicContact CG-CG1 4.17Å; V316-T321 HydrophobicContact CB-CG2 3.79Å; V316-T321 HydrophobicContact CG1-CG2 4.45Å; V316-T321 HydrophobicContact CG2-CG2 3.98Å
317T95.1Very high92.8Very high69 Ų6961.6 Ų61.642%0.42334%0.344SS..  trans-109.2153.2-177.464.50000112.6A319 E320 T321T317-A319 PolarHBondContact O-N 2.78Å; T317-E320 WeakPolarHBondContact CB-OE2 3.47Å; T317-E320 PolarHBondContact N-OE2 3.18Å; T317-E320 WeakPolarHBondContact O-CB 3.38Å; T317-E320 PolarHBondContact O-N 2.83Å; T317-E320 PolarHBondContact OG1-OE2 2.93Å; T317-T321 PolarHBondContact O-N 3.18Å; T317-T321 PolarHBondContact O-OG1 2.65Å; T317-T321 VanDerWaalsContact O-OG1 3.12Å
318D94Very high92.6Very high84 Ų8461.3 Ų61.345%0.44934%0.338SS..Hα-helixtrans-49.7-31.5170.4-106.620.4000112.4H246 E320 K322H246-D318 IonicContact CD2-OD1 3.8Å; H246-D318 IonicContact CE1-OD1 2.67Å; H246-D318 PolarHBondContact CE1-OD1 2.8Å; H246-D318 IonicContact NE2-OD1 3.81Å; H246-D318 PolarHBondContact NE2-OD1 3.41Å; D318-E320 VanDerWaalsContact C-N 3.33Å; D318-E320 PolarHBondContact O-N 2.85Å; D318-K322 HydrophobicContact CB-CB 4.45Å; D318-K322 HydrophobicContact CB-CD 4.21Å; D318-K322 VanDerWaalsContact CG-CD 3.48Å; D318-K322 WeakPolarHBondContact O-CB 3.38Å; D318-K322 PolarHBondContact O-N 3.35Å; D318-K322 WeakPolarHBondContact OD2-CD 3.43Å; D318-K322 WeakPolarHBondContact OD2-CE 3.19Å; D318-K322 IonicContact OD2-NZ 2.78Å; D318-K322 PolarHBondContact OD2-NZ 2.82Å
319A92.8Very high92.5Very high74 Ų7456.5 Ų56.561%0.61232%0.319SS*.Hα-helixtrans-70.3-26.117800000114T317T317-A319 PolarHBondContact O-N 2.78Å
320E94.1Very high92.2Very high23 Ų2358 Ų5811%0.10733%0.328CS..Hα-helixtrans-90-34.5175.3-66.9161.4111.700112.1L269 C270 F272 R314 T317 D318L269-E320 WeakPolarHBondContact CB-O 3.25Å; C270-E320 HydrophobicContact CB-CB 4.22Å; F272-E320 HydrophobicContact CE1-CB 4.41Å; F272-E320 HydrophobicContact CE1-CG 4.35Å; F272-E320 VanDerWaalsContact CE1-OE1 3.29Å; F272-E320 WeakPolarHBondContact CE1-OE1 3.36Å; R314-E320 IonicContact CZ-OE1 3.9Å; R314-E320 IonicContact NE-OE1 2.73Å; R314-E320 IonicContact NH2-OE1 3.63Å; R314-E320 PolarHBondContact NH2-OE1 2.86Å; T317-E320 WeakPolarHBondContact CB-OE2 3.47Å; T317-E320 PolarHBondContact N-OE2 3.18Å; T317-E320 WeakPolarHBondContact O-CB 3.38Å; T317-E320 PolarHBondContact O-N 2.83Å; T317-E320 PolarHBondContact OG1-OE2 2.93Å; D318-E320 VanDerWaalsContact C-N 3.33Å; D318-E320 PolarHBondContact O-N 2.85Å
321T95.5Very high91.9Very high1 Ų161.4 Ų61.41%0.00635%0.347CS..Hα-helixtrans-112.4-19.4-164.7640000116.5H243 H246 T248 F284 V316 T317H243-T321 VanDerWaalsContact CD2-CB 3.41Å; H243-T321 WeakPolarHBondContact CD2-CB 3.37Å; H243-T321 PolarHBondContact NE2-OG1 2.92Å; H246-T321 PolarHBondContact CD2-OG1 3.44Å; T248-T321 WeakPolarHBondContact CB-O 3.25Å; T248-T321 VanDerWaalsContact CG2-O 3.26Å; T248-T321 WeakPolarHBondContact CG2-O 3.36Å; T248-T321 PolarHBondContact OG1-O 2.79Å; F284-T321 HydrophobicContact CE1-CG2 4.28Å; V316-T321 HydrophobicContact CB-CG2 3.79Å; V316-T321 HydrophobicContact CG1-CG2 4.45Å; V316-T321 HydrophobicContact CG2-CG2 3.98Å; T317-T321 PolarHBondContact O-N 3.18Å; T317-T321 PolarHBondContact O-OG1 2.65Å; T317-T321 VanDerWaalsContact O-OG1 3.12Å
322K95.3Very high91.4Very high91 Ų9165.4 Ų65.440%0.39637%0.37SS..SBendtrans-88.7143.8-174.1-162.6165.8-175172.90112.3L269 D318 K324L269-K322 WeakPolarHBondContact CD1-O 3.4Å; D318-K322 HydrophobicContact CB-CB 4.45Å; D318-K322 HydrophobicContact CB-CD 4.21Å; D318-K322 VanDerWaalsContact CG-CD 3.48Å; D318-K322 WeakPolarHBondContact O-CB 3.38Å; D318-K322 PolarHBondContact O-N 3.35Å; D318-K322 WeakPolarHBondContact OD2-CD 3.43Å; D318-K322 WeakPolarHBondContact OD2-CE 3.19Å; D318-K322 IonicContact OD2-NZ 2.78Å; D318-K322 PolarHBondContact OD2-NZ 2.82Å; K322-K324 PolarHBondContact O-N 3.36Å
323P93.4Very high90.9Very high46 Ų4668.1 Ų68.130%0.29939%0.387SS..PPolyproline II helixtrans-50.9126166.3-28.637.3000110.8T248 D262T248-P323 HydrophobicContact CG2-CG 3.72Å; D262-P323 WeakPolarHBondContact OD2-CA 3.42Å; D262-P323 WeakPolarHBondContact OD2-CB 3.14Å
324K87.8Confident90.3Very high122 Ų12273.3 Ų73.353%0.5342%0.417SS..PPolyproline II helixtrans-79127.9175-69.8174.2-179171.70108L269 K322 T326L269-K324 HydrophobicContact CD2-CD 4.29Å; L269-K324 HydrophobicContact CD2-CG 4.21Å; K322-K324 PolarHBondContact O-N 3.36Å; K324-T326 PolarHBondContact O-N 2.76Å
325S77.9Confident89.7Confident122 Ų12277.6 Ų77.685%0.85345%0.445SS*.PPolyproline II helixtrans-54.3127.5173.449.90000110
326T57.3Low89Confident165 Ų16574 Ų74100%1.01244%0.436SS*.  trans-76.30176.251.50000111.9N265 K324N265-T326 WeakPolarHBondContact OD1-CG2 3.31Å; K324-T326 PolarHBondContact O-N 2.76Å

Retrieved 326 of 326 residues in 105.3 ms (Link to these results)

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