A0A077YZW4_TRITR Loading...

Parathyroid hormone 2 receptor

AlphaFold DB , UniProt , Accession A0A077YZW4, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 142 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
1M40.7Very low72.8Confident227 Ų227103.4 Ų103.4100%1.11851%0.514SS*.  0122.40-91.2171.7174.100107.4T3M1-T3 PolarHBondContact O-N 2.94Å
2K52.6Low74Confident199 Ų19995 Ų9587%0.86547%0.473SS*.  trans-82.9104.7175.1-68179.2178.3179.40107.6
3T57Low75.3Confident50 Ų5099 Ų9931%0.30748%0.48SS..  trans-82.9126.8-178.9-37.10000109.5M1 V5 E8M1-T3 PolarHBondContact O-N 2.94Å; T3-V5 PolarHBondContact O-N 2.88Å; T3-E8 HydrophobicContact CG2-CG 3.58Å
4I71Confident76.4Confident106 Ų10698.9 Ų98.954%0.54448%0.482SS..  trans-70.5124.7177.1-58.9174.7000107.4A6 Q7 E8I4-A6 HydrophobicContact CG2-CB 4.09Å; I4-A6 PolarHBondContact O-N 3.19Å; I4-Q7 HydrophobicContact CB-CB 4.46Å; I4-Q7 HydrophobicContact CB-CG 4.13Å; I4-Q7 WeakPolarHBondContact O-CA 2.83Å; I4-Q7 WeakPolarHBondContact O-CB 3.14Å; I4-Q7 PolarHBondContact O-N 2.9Å; I4-E8 PolarHBondContact O-N 3.19Å; I4-E8 VanDerWaalsContact O-N 3.13Å
5V75.2Confident77.2Confident66 Ų6695.7 Ų95.740%0.447%0.467SS..Hα-helixtrans-50.6-35.9-177.9177.10000112.3T3 Q7 E8 K9 F30 G32T3-V5 PolarHBondContact O-N 2.88Å; V5-Q7 PolarHBondContact O-N 3.34Å; V5-E8 PolarHBondContact O-N 3.17Å; V5-K9 WeakPolarHBondContact O-CB 3.25Å; V5-K9 PolarHBondContact O-N 3.05Å; V5-F30 HydrophobicContact CG1-CZ 3.85Å; V5-G32 WeakPolarHBondContact CG1-O 3.47Å
6A78.1Confident77.8Confident69 Ų6991.1 Ų91.157%0.5745%0.447SS*.Hα-helixtrans-62.6-39.2175.500000113.4I4 E10I4-A6 HydrophobicContact CG2-CB 4.09Å; I4-A6 PolarHBondContact O-N 3.19Å; A6-E10 PolarHBondContact O-N 3.27Å; A6-E10 VanDerWaalsContact O-N 3.15Å
7Q82.8Confident78.4Confident116 Ų11690.8 Ų90.854%0.54246%0.462SS..Hα-helixtrans-69.2-41.3175.5-67.4174.9-22.300110.8I4 V5 K9 E10 R11I4-Q7 HydrophobicContact CB-CB 4.46Å; I4-Q7 HydrophobicContact CB-CG 4.13Å; I4-Q7 WeakPolarHBondContact O-CA 2.83Å; I4-Q7 WeakPolarHBondContact O-CB 3.14Å; I4-Q7 PolarHBondContact O-N 2.9Å; V5-Q7 PolarHBondContact O-N 3.34Å; Q7-K9 VanDerWaalsContact C-N 3.34Å; Q7-K9 PolarHBondContact O-N 3.16Å; Q7-E10 PolarHBondContact O-N 2.92Å; Q7-R11 WeakPolarHBondContact O-CB 3.32Å; Q7-R11 PolarHBondContact O-N 3.3Å
8E81.5Confident78.9Confident19 Ų1993.5 Ų93.59%0.08948%0.478CS..Hα-helixtrans-62.2-41.4174.8-86.8-59115.900112.3T3 I4 V5 E10 R11 C12 F30 C35T3-E8 HydrophobicContact CG2-CG 3.58Å; I4-E8 PolarHBondContact O-N 3.19Å; I4-E8 VanDerWaalsContact O-N 3.13Å; V5-E8 PolarHBondContact O-N 3.17Å; E8-E10 VanDerWaalsContact C-N 3.32Å; E8-E10 PolarHBondContact O-N 3.28Å; E8-R11 PolarHBondContact O-N 3.45Å; E8-R11 IonicContact OE1-CZ 3.63Å; E8-R11 IonicContact OE1-NE 2.85Å; E8-R11 PolarHBondContact OE1-NE 3.36Å; E8-R11 IonicContact OE1-NH2 3.59Å; E8-R11 IonicContact OE2-CZ 3.41Å; E8-R11 IonicContact OE2-NE 3.19Å; E8-R11 PolarHBondContact OE2-NE 3.07Å; E8-R11 IonicContact OE2-NH2 2.75Å; E8-R11 PolarHBondContact OE2-NH2 3.11Å; E8-C12 WeakPolarHBondContact O-CB 3.41Å; E8-C12 PolarHBondContact O-N 3.16Å; E8-F30 HydrophobicContact CB-CE2 4.14Å; E8-C35 PolarHBondContact OE2-N 3.21Å
9K84.9Confident79.2Confident132 Ų13290.7 Ų90.757%0.57446%0.462SS*.Hα-helixtrans-58.6-45.6175.7-174.1-180179.5-177.40111.2V5 Q7 C12 R13 F30V5-K9 WeakPolarHBondContact O-CB 3.25Å; V5-K9 PolarHBondContact O-N 3.05Å; Q7-K9 VanDerWaalsContact C-N 3.34Å; Q7-K9 PolarHBondContact O-N 3.16Å; K9-C12 WeakPolarHBondContact O-CB 2.97Å; K9-C12 PolarHBondContact O-N 3.13Å; K9-R13 PolarHBondContact O-N 2.96Å; K9-F30 HydrophobicContact CB-CD1 4.38Å; K9-F30 HydrophobicContact CB-CE1 3.89Å; K9-F30 HydrophobicContact CB-CE2 4.15Å; K9-F30 HydrophobicContact CB-CZ 3.77Å; K9-F30 HydrophobicContact CD-CE1 4.2Å; K9-F30 HydrophobicContact CG-CD1 4.06Å; K9-F30 HydrophobicContact CG-CE1 3.85Å; K9-F30 HydrophobicContact CG-CZ 4.27Å
10E88.9Confident79.3Confident81 Ų8192.1 Ų92.138%0.37948%0.475SS..Hα-helixtrans-68.8-42.6178.7-175.555.6-159.500112A6 Q7 E8 C12 R13 L14A6-E10 PolarHBondContact O-N 3.27Å; A6-E10 VanDerWaalsContact O-N 3.15Å; Q7-E10 PolarHBondContact O-N 2.92Å; E8-E10 VanDerWaalsContact C-N 3.32Å; E8-E10 PolarHBondContact O-N 3.28Å; E10-C12 PolarHBondContact O-N 2.93Å; E10-R13 WeakPolarHBondContact O-CB 3.15Å; E10-R13 PolarHBondContact O-N 3.16Å; E10-R13 VanDerWaalsContact O-N 3.13Å; E10-R13 IonicContact OE1-CZ 3.78Å; E10-R13 IonicContact OE1-NE 3.75Å; E10-R13 PolarHBondContact OE1-NE 3.06Å; E10-R13 VanDerWaalsContact OE1-NE 3.13Å; E10-R13 IonicContact OE1-NH2 2.86Å; E10-R13 PolarHBondContact OE1-NH2 3.48Å; E10-R13 IonicContact OE2-CZ 3.32Å; E10-R13 IonicContact OE2-NE 3.13Å; E10-R13 PolarHBondContact OE2-NE 2.05Å; E10-R13 IonicContact OE2-NH2 3.58Å; E10-L14 PolarHBondContact O-N 3.16Å
11R88.2Confident78.9Confident72 Ų7290.9 Ų90.927%0.27248%0.479SS..Hα-helixtrans-53.8-44.8171.8-171.4-177.773.793.4-2.5110.9Q7 E8 R13 L14 M15 C35 E37Q7-R11 WeakPolarHBondContact O-CB 3.32Å; Q7-R11 PolarHBondContact O-N 3.3Å; E8-R11 PolarHBondContact O-N 3.45Å; E8-R11 IonicContact OE1-CZ 3.63Å; E8-R11 IonicContact OE1-NE 2.85Å; E8-R11 PolarHBondContact OE1-NE 3.36Å; E8-R11 IonicContact OE1-NH2 3.59Å; E8-R11 IonicContact OE2-CZ 3.41Å; E8-R11 IonicContact OE2-NE 3.19Å; E8-R11 PolarHBondContact OE2-NE 3.07Å; E8-R11 IonicContact OE2-NH2 2.75Å; E8-R11 PolarHBondContact OE2-NH2 3.11Å; R11-R13 PolarHBondContact O-N 3.02Å; R11-L14 PolarHBondContact O-N 3.04Å; R11-M15 HydrophobicContact CG-CE 4.24Å; R11-M15 PolarHBondContact NH1-SD 2.99Å; R11-M15 VanDerWaalsContact NH1-SD 3.4Å; R11-M15 WeakPolarHBondContact O-CG 3.36Å; R11-M15 PolarHBondContact O-N 2.99Å; R11-C35 PolarHBondContact NH2-O 3.24Å; R11-E37 IonicContact NH1-OE1 2.68Å
12C87.3Confident80.3Confident3 Ų385.8 Ų85.82%0.0245%0.454CS..Hα-helixtrans-65.3-39.6179.1-148.60000113.5E8 K9 E10 L14 M15 S16 D29 F30 C35E8-C12 WeakPolarHBondContact O-CB 3.41Å; E8-C12 PolarHBondContact O-N 3.16Å; K9-C12 WeakPolarHBondContact O-CB 2.97Å; K9-C12 PolarHBondContact O-N 3.13Å; E10-C12 PolarHBondContact O-N 2.93Å; C12-L14 VanDerWaalsContact C-N 3.33Å; C12-L14 PolarHBondContact O-N 2.83Å; C12-M15 PolarHBondContact O-N 3.42Å; C12-S16 WeakPolarHBondContact O-CB 3.05Å; C12-S16 PolarHBondContact O-N 3.29Å; C12-S16 PolarHBondContact O-OG 3.02Å; C12-D29 PolarHBondContact SG-O 3.02Å; C12-F30 HydrophobicContact CB-CB 3.97Å; C12-F30 HydrophobicContact CB-CD2 4.2Å; C12-F30 HydrophobicContact CB-CG 4.39Å; C12-F30 VanDerWaalsContact SG-CB 3.59Å; C12-C35 WeakPolarHBondContact CA-SG 3.44Å; C12-C35 HydrophobicContact CB-CB 3.31Å; C12-C35 WeakPolarHBondContact CB-SG 3.26Å; C12-C35 WeakPolarHBondContact SG-CB 3.36Å; C12-C35 CovalentContact SG-SG 2.02Å; C12-C35 PolarHBondContact SG-SG 2.81Å
13R90.2Very high80.9Confident147 Ų14783 Ų8356%0.55545%0.453SS*.Hα-helixtrans-59.9-45.7176.7-167.3-176.474.3882.6110.7K9 E10 R11 S16 A17K9-R13 PolarHBondContact O-N 2.96Å; E10-R13 WeakPolarHBondContact O-CB 3.15Å; E10-R13 PolarHBondContact O-N 3.16Å; E10-R13 VanDerWaalsContact O-N 3.13Å; E10-R13 IonicContact OE1-CZ 3.78Å; E10-R13 IonicContact OE1-NE 3.75Å; E10-R13 PolarHBondContact OE1-NE 3.06Å; E10-R13 VanDerWaalsContact OE1-NE 3.13Å; E10-R13 IonicContact OE1-NH2 2.86Å; E10-R13 PolarHBondContact OE1-NH2 3.48Å; E10-R13 IonicContact OE2-CZ 3.32Å; E10-R13 IonicContact OE2-NE 3.13Å; E10-R13 PolarHBondContact OE2-NE 2.05Å; E10-R13 IonicContact OE2-NH2 3.58Å; R11-R13 PolarHBondContact O-N 3.02Å; R13-S16 PolarHBondContact O-N 3.05Å; R13-A17 VanDerWaalsContact O-CB 3.31Å; R13-A17 WeakPolarHBondContact O-CB 3.39Å; R13-A17 PolarHBondContact O-N 3.45Å
14L91.6Very high81.7Confident98 Ų9883.9 Ų83.951%0.51346%0.462SS..Hα-helixtrans-65.2-44.8177.9-66.4173.7000112.2E10 R11 C12 A17 N18E10-L14 PolarHBondContact O-N 3.16Å; R11-L14 PolarHBondContact O-N 3.04Å; C12-L14 VanDerWaalsContact C-N 3.33Å; C12-L14 PolarHBondContact O-N 2.83Å; L14-A17 PolarHBondContact O-N 3.05Å; L14-N18 PolarHBondContact O-N 3.2Å
15M87.8Confident81.7Confident51 Ų5179.2 Ų79.225%0.25144%0.439SS..Hα-helixtrans-64.4-41.7177.2-70.8-169.3-55.600112.2R11 C12 A17 N18 F19 P28 C35 E37R11-M15 HydrophobicContact CG-CE 4.24Å; R11-M15 PolarHBondContact NH1-SD 2.99Å; R11-M15 VanDerWaalsContact NH1-SD 3.4Å; R11-M15 WeakPolarHBondContact O-CG 3.36Å; R11-M15 PolarHBondContact O-N 2.99Å; C12-M15 PolarHBondContact O-N 3.42Å; M15-A17 VanDerWaalsContact C-N 3.29Å; M15-A17 PolarHBondContact O-N 3.49Å; M15-N18 PolarHBondContact O-N 3.27Å; M15-F19 WeakPolarHBondContact O-CB 3.43Å; M15-F19 PolarHBondContact O-N 3.04Å; M15-F19 VanDerWaalsContact O-N 3.07Å; M15-P28 HydrophobicContact CB-CB 4.28Å; M15-P28 HydrophobicContact CB-CG 4.39Å; M15-C35 HydrophobicContact CE-CB 3.66Å; M15-C35 WeakPolarHBondContact CE-SG 3.47Å; M15-E37 HydrophobicContact CE-CG 4.39Å; M15-E37 HydrophobicContact SD-CG 4.32Å
16S86.3Confident81.5Confident22 Ų2276.3 Ų76.315%0.15442%0.422CS..Hα-helixtrans-64-35175.2-66.10000112.4C12 R13 P28C12-S16 WeakPolarHBondContact O-CB 3.05Å; C12-S16 PolarHBondContact O-N 3.29Å; C12-S16 PolarHBondContact O-OG 3.02Å; R13-S16 PolarHBondContact O-N 3.05Å; S16-P28 PolarHBondContact OG-O 2.99Å
17A88.7Confident81.5Confident85 Ų8579.9 Ų79.970%0.70242%0.42SS*.Hα-helixtrans-72.9-34.7177.900000112.5R13 L14 M15 F19R13-A17 VanDerWaalsContact O-CB 3.31Å; R13-A17 WeakPolarHBondContact O-CB 3.39Å; R13-A17 PolarHBondContact O-N 3.45Å; L14-A17 PolarHBondContact O-N 3.05Å; M15-A17 VanDerWaalsContact C-N 3.29Å; M15-A17 PolarHBondContact O-N 3.49Å; A17-F19 VanDerWaalsContact C-N 3.33Å
18N87.5Confident81.6Confident140 Ų14074.6 Ų74.675%0.74940%0.396SS*.SBendtrans-87.6-0.5178.2-162.332000113.6L14 M15 T20L14-N18 PolarHBondContact O-N 3.2Å; M15-N18 PolarHBondContact O-N 3.27Å; N18-T20 PolarHBondContact O-N 2.01Å
19F83.8Confident81.6Confident40 Ų4077.4 Ų77.418%0.17541%0.412CS..  trans-72.2118.1-175.2175.4-109.3000111.4M15 A17 A21 S25 C26 R27 P28M15-F19 WeakPolarHBondContact O-CB 3.43Å; M15-F19 PolarHBondContact O-N 3.04Å; M15-F19 VanDerWaalsContact O-N 3.07Å; A17-F19 VanDerWaalsContact C-N 3.33Å; F19-A21 HydrophobicContact CE1-CB 3.94Å; F19-S25 VanDerWaalsContact CZ-OG 3.31Å; F19-S25 WeakPolarHBondContact CZ-OG 3.43Å; F19-C26 WeakPolarHBondContact CZ-O 3.42Å; F19-R27 HydrophobicContact CD1-CB 4.05Å; F19-R27 HydrophobicContact CD1-CG 3.74Å; F19-R27 HydrophobicContact CE1-CB 3.79Å; F19-R27 HydrophobicContact CE1-CG 4.02Å; F19-R27 HydrophobicContact CG-CG 4.37Å; F19-R27 HydrophobicContact CZ-CB 4.38Å; F19-P28 HydrophobicContact CB-CG 4.19Å; F19-P28 VanDerWaalsContact CD2-CD 3.47Å; F19-P28 HydrophobicContact CD2-CG 4.09Å; F19-P28 VanDerWaalsContact CG-CD 3.45Å; F19-P28 HydrophobicContact CG-CG 4.26Å
20T81.2Confident81.3Confident118 Ų11872.4 Ų72.472%0.72439%0.39SS*.  trans-88.2114.4168.1-54.40000108.7N18 M22N18-T20 PolarHBondContact O-N 2.01Å; T20-M22 PolarHBondContact O-N 3.47Å; T20-M22 VanDerWaalsContact O-N 3.16Å
21A71.3Confident80.7Confident67 Ų6770.3 Ų70.355%0.55438%0.381SS*.  trans-63.7117.5-179.400000110.7F19F19-A21 HydrophobicContact CE1-CB 3.94Å
22M71.3Confident80.1Confident120 Ų12068.9 Ų68.959%0.59139%0.389SS*.  trans-91.5153.7162.6-62.6-177.2-80.900108.8T20 S24 S25 R119T20-M22 PolarHBondContact O-N 3.47Å; T20-M22 VanDerWaalsContact O-N 3.16Å; M22-S24 PolarHBondContact O-N 2.78Å; M22-S25 WeakPolarHBondContact CB-OG 3.21Å; M22-S25 PolarHBondContact N-OG 3.13Å; M22-S25 PolarHBondContact O-N 3.06Å; M22-S25 PolarHBondContact O-OG 2.96Å; M22-R119 PolarHBondContact O-NH1 3.39Å
23T65.3Low79.5Confident140 Ų14069.2 Ų69.286%0.85939%0.391SS*.THydrogen-bonded Turntrans-59-28.4-178.248.60000112.2
24S73.8Confident78.9Confident70 Ų7062.4 Ų62.449%0.4937%0.366SS..THydrogen-bonded Turntrans-120.730.3-177.362.10000113.4M22 A40 A41M22-S24 PolarHBondContact O-N 2.78Å; S24-A40 CarbonylContact O-C 3.55Å; S24-A40 WeakPolarHBondContact O-CA 2.93Å; S24-A41 WeakPolarHBondContact O-CB 3.26Å; S24-A41 PolarHBondContact O-N 3.26Å
25S70.3Confident78.4Confident8 Ų857.8 Ų57.86%0.05634%0.341CS..BIsolated β-bridgetrans-121.5146.4175.5640000113.9F19 M22 K39 R119F19-S25 VanDerWaalsContact CZ-OG 3.31Å; F19-S25 WeakPolarHBondContact CZ-OG 3.43Å; M22-S25 WeakPolarHBondContact CB-OG 3.21Å; M22-S25 PolarHBondContact N-OG 3.13Å; M22-S25 PolarHBondContact O-N 3.06Å; M22-S25 PolarHBondContact O-OG 2.96Å; S25-K39 CarbonylContact C-O 3.49Å; S25-K39 VanDerWaalsContact CA-O 3.26Å; S25-K39 WeakPolarHBondContact CA-O 2.98Å; S25-K39 WeakPolarHBondContact CB-O 3.4Å; S25-R119 PolarHBondContact O-NH1 2.95Å
26C71.5Confident78.2Confident5 Ų555.4 Ų55.43%0.03433%0.33CS..PPolyproline II helixtrans-77.8140.4168.1-70.70000110.2F19 S38 K39 C98 L121F19-C26 WeakPolarHBondContact CZ-O 3.42Å; C26-S38 WeakPolarHBondContact O-CA 3.49Å; C26-S38 WeakPolarHBondContact O-CB 3.42Å; C26-K39 PolarHBondContact N-O 3.02Å; C26-C98 HydrophobicContact CB-CB 3.85Å; C26-C98 WeakPolarHBondContact CB-SG 3.04Å; C26-C98 PolarHBondContact N-SG 2.84Å; C26-C98 WeakPolarHBondContact SG-CA 3.41Å; C26-C98 WeakPolarHBondContact SG-CB 3.49Å; C26-C98 CovalentContact SG-SG 2.01Å; C26-C98 PolarHBondContact SG-SG 3.49Å; C26-L121 HydrophobicContact CB-CD1 4.36Å
27R78.1Confident78Confident144 Ų14458.6 Ų58.654%0.54334%0.342SS..PPolyproline II helixtrans-68.8143.9171.2-176.4-179.4163.7168.4-1.7108.9F19F19-R27 HydrophobicContact CD1-CB 4.05Å; F19-R27 HydrophobicContact CD1-CG 3.74Å; F19-R27 HydrophobicContact CE1-CB 3.79Å; F19-R27 HydrophobicContact CE1-CG 4.02Å; F19-R27 HydrophobicContact CG-CG 4.37Å; F19-R27 HydrophobicContact CZ-CB 4.38Å
28P83.3Confident77.5Confident5 Ų556.9 Ų56.93%0.03233%0.325CS..PPolyproline II helixtrans-57142.4169-20.932.8000110.5M15 S16 F19 W36M15-P28 HydrophobicContact CB-CB 4.28Å; M15-P28 HydrophobicContact CB-CG 4.39Å; S16-P28 PolarHBondContact OG-O 2.99Å; F19-P28 HydrophobicContact CB-CG 4.19Å; F19-P28 VanDerWaalsContact CD2-CD 3.47Å; F19-P28 HydrophobicContact CD2-CG 4.09Å; F19-P28 VanDerWaalsContact CG-CD 3.45Å; F19-P28 HydrophobicContact CG-CG 4.26Å; P28-W36 CarbonylContact C-O 3.56Å; P28-W36 WeakPolarHBondContact CA-O 3.39Å; P28-W36 VanDerWaalsContact CB-O 3.32Å; P28-W36 WeakPolarHBondContact CB-O 3.27Å
29D81.8Confident76.9Confident78 Ų7854.3 Ų54.342%0.41731%0.307SS..EExtended strand (participates in β ladder)trans-145.9154.6-177.4-166.223.7000112.6C12 W36 L121C12-D29 PolarHBondContact SG-O 3.02Å; D29-W36 PolarHBondContact N-O 2.96Å; D29-W36 VanDerWaalsContact N-O 3.11Å; D29-W36 PolarHBondContact O-N 3.25Å; D29-L121 HydrophobicContact CB-CD1 3.79Å; D29-L121 HydrophobicContact CB-CD2 4.31Å
30F79.8Confident76.3Confident27 Ų2754.5 Ų54.512%0.11832%0.316CS..EExtended strand (participates in β ladder)trans-113.6111.2-177.8-174.6-113.5000110.9V5 E8 K9 C12 G32 M34V5-F30 HydrophobicContact CG1-CZ 3.85Å; E8-F30 HydrophobicContact CB-CE2 4.14Å; K9-F30 HydrophobicContact CB-CD1 4.38Å; K9-F30 HydrophobicContact CB-CE1 3.89Å; K9-F30 HydrophobicContact CB-CE2 4.15Å; K9-F30 HydrophobicContact CB-CZ 3.77Å; K9-F30 HydrophobicContact CD-CE1 4.2Å; K9-F30 HydrophobicContact CG-CD1 4.06Å; K9-F30 HydrophobicContact CG-CE1 3.85Å; K9-F30 HydrophobicContact CG-CZ 4.27Å; C12-F30 HydrophobicContact CB-CB 3.97Å; C12-F30 HydrophobicContact CB-CD2 4.2Å; C12-F30 HydrophobicContact CB-CG 4.39Å; C12-F30 VanDerWaalsContact SG-CB 3.59Å; F30-G32 VanDerWaalsContact CZ-C 3.45Å; F30-G32 PolarHBondContact O-N 3.09Å; F30-M34 VanDerWaalsContact CD2-C 3.49Å; F30-M34 VanDerWaalsContact CD2-O 3.26Å; F30-M34 WeakPolarHBondContact CD2-O 3.36Å
31D75.3Confident75.6Confident37 Ų3750.3 Ų50.320%0.19829%0.294CS..  trans-81.44.7-17775.1-9.6000114.3S33 M34 W36 R94D31-S33 VanDerWaalsContact CG-OG 3.3Å; D31-S33 WeakPolarHBondContact OD1-CA 3.22Å; D31-S33 WeakPolarHBondContact OD1-CB 3.34Å; D31-S33 PolarHBondContact OD1-N 2.98Å; D31-S33 PolarHBondContact OD1-OG 2.65Å; D31-S33 PolarHBondContact OD2-OG 3.23Å; D31-M34 PolarHBondContact N-O 2.89Å; D31-M34 PolarHBondContact OD1-N 3.37Å; D31-W36 VanDerWaalsContact CG-NE1 3.34Å; D31-W36 PolarHBondContact OD2-NE1 2.77Å; D31-R94 IonicContact OD2-NH1 3.09Å; D31-R94 PolarHBondContact OD2-NH1 2.86Å; D31-R94 VanDerWaalsContact OD2-NH1 3.09Å
32G76.4Confident75.4Confident42 Ų4249.2 Ų49.243%0.43329%0.289SS..SBendtrans96.4-8.6-173.700000114.1V5 F30V5-G32 WeakPolarHBondContact CG1-O 3.47Å; F30-G32 VanDerWaalsContact CZ-C 3.45Å; F30-G32 PolarHBondContact O-N 3.09Å
33S75Confident75.1Confident10 Ų1046.9 Ų46.97%0.0728%0.279CS..SBendtrans-125.3-41.7-179.572.10000112.8D31 R94D31-S33 VanDerWaalsContact CG-OG 3.3Å; D31-S33 WeakPolarHBondContact OD1-CA 3.22Å; D31-S33 WeakPolarHBondContact OD1-CB 3.34Å; D31-S33 PolarHBondContact OD1-N 2.98Å; D31-S33 PolarHBondContact OD1-OG 2.65Å; D31-S33 PolarHBondContact OD2-OG 3.23Å; S33-R94 PolarHBondContact OG-NH1 3.13Å
34M76.7Confident75.1Confident4 Ų445.8 Ų45.82%0.0227%0.266CS..  trans-149.9159.5-176.766.1-170.5-69.400111.3F30 D31 W36 M47 P50F30-M34 VanDerWaalsContact CD2-C 3.49Å; F30-M34 VanDerWaalsContact CD2-O 3.26Å; F30-M34 WeakPolarHBondContact CD2-O 3.36Å; D31-M34 PolarHBondContact N-O 2.89Å; D31-M34 PolarHBondContact OD1-N 3.37Å; M34-W36 HydrophobicContact CE-CH2 4.46Å; M34-W36 HydrophobicContact CG-CZ2 4.03Å; M34-W36 HydrophobicContact SD-CH2 4.05Å; M34-W36 HydrophobicContact SD-CZ2 3.82Å; M34-M47 HydrophobicContact CE-CB 3.24Å; M34-M47 HydrophobicContact CE-CE 3.34Å; M34-M47 HydrophobicContact CE-CG 3.69Å; M34-M47 HydrophobicContact CE-SD 4.35Å; M34-M47 HydrophobicContact SD-CB 4.42Å; M34-P50 HydrophobicContact CB-CG 4.07Å
35C81.7Confident74.6Confident0 Ų043.2 Ų43.20%025%0.247CC..EExtended strand (participates in β ladder)trans-89129.1171.2-165.30000112.1E8 R11 C12 M15E8-C35 PolarHBondContact OE2-N 3.21Å; R11-C35 PolarHBondContact NH2-O 3.24Å; C12-C35 WeakPolarHBondContact CA-SG 3.44Å; C12-C35 HydrophobicContact CB-CB 3.31Å; C12-C35 WeakPolarHBondContact CB-SG 3.26Å; C12-C35 WeakPolarHBondContact SG-CB 3.36Å; C12-C35 CovalentContact SG-SG 2.02Å; C12-C35 PolarHBondContact SG-SG 2.81Å; M15-C35 HydrophobicContact CE-CB 3.66Å; M15-C35 WeakPolarHBondContact CE-SG 3.47Å
36W83.1Confident74.4Confident2 Ų248.8 Ų48.81%0.00827%0.273CS..EExtended strand (participates in β ladder)trans-87.1128.5169.4-58.897000109.9P28 D29 D31 M34 V45 M47 R94 V96 L121 L123P28-W36 CarbonylContact C-O 3.56Å; P28-W36 WeakPolarHBondContact CA-O 3.39Å; P28-W36 VanDerWaalsContact CB-O 3.32Å; P28-W36 WeakPolarHBondContact CB-O 3.27Å; D29-W36 PolarHBondContact N-O 2.96Å; D29-W36 VanDerWaalsContact N-O 3.11Å; D29-W36 PolarHBondContact O-N 3.25Å; D31-W36 VanDerWaalsContact CG-NE1 3.34Å; D31-W36 PolarHBondContact OD2-NE1 2.77Å; M34-W36 HydrophobicContact CE-CH2 4.46Å; M34-W36 HydrophobicContact CG-CZ2 4.03Å; M34-W36 HydrophobicContact SD-CH2 4.05Å; M34-W36 HydrophobicContact SD-CZ2 3.82Å; W36-V45 HydrophobicContact CE3-CB 4.47Å; W36-V45 HydrophobicContact CE3-CG1 4.41Å; W36-M47 HydrophobicContact CE3-CG 4.49Å; W36-M47 HydrophobicContact CZ3-CB 4.33Å; W36-M47 HydrophobicContact CZ3-CG 4.1Å; W36-R94 HydrophobicContact CH2-CB 3.64Å; W36-R94 HydrophobicContact CZ2-CB 4.11Å; W36-V96 HydrophobicContact CD2-CB 4.19Å; W36-V96 HydrophobicContact CD2-CG2 3.55Å; W36-V96 VanDerWaalsContact CE2-CG2 3.49Å; W36-V96 HydrophobicContact CE3-CB 3.86Å; W36-V96 HydrophobicContact CE3-CG2 3.57Å; W36-V96 HydrophobicContact CG-CG2 4.35Å; W36-V96 HydrophobicContact CH2-CB 4.43Å; W36-V96 HydrophobicContact CH2-CG2 3.58Å; W36-V96 HydrophobicContact CZ2-CG2 3.55Å; W36-V96 HydrophobicContact CZ3-CB 3.97Å; W36-V96 HydrophobicContact CZ3-CG2 3.57Å; W36-L121 HydrophobicContact CB-CD2 3.12Å; W36-L121 HydrophobicContact CD2-CD2 4.05Å; W36-L121 HydrophobicContact CG-CD2 3.29Å; W36-L123 HydrophobicContact CH2-CD1 4.18Å; W36-L123 HydrophobicContact CZ2-CD1 3.41Å; W36-L123 VanDerWaalsContact CZ2-CD1 3.41Å
37E82Confident74.1Confident88 Ų8851.2 Ų51.241%0.41128%0.284SS..PPolyproline II helixtrans-78.1156.4177.8-64.5179.8-17900111.4R11 M15 K39R11-E37 IonicContact NH1-OE1 2.68Å; M15-E37 HydrophobicContact CE-CG 4.39Å; M15-E37 HydrophobicContact SD-CG 4.32Å; E37-K39 PolarHBondContact O-N 2.9Å
38S77.8Confident73.6Confident49 Ų4949.7 Ų49.734%0.34328%0.283SS..PPolyproline II helixtrans-64.6132.8172.758.10000110.7C26C26-S38 WeakPolarHBondContact O-CA 3.49Å; C26-S38 WeakPolarHBondContact O-CB 3.42Å
39K76.3Confident72.6Confident87 Ų8750.5 Ų50.538%0.37829%0.289SS..  trans-134.1164.2173.9-72-72.5-171.2174.90110.7S25 C26 E37 D43 V45S25-K39 CarbonylContact C-O 3.49Å; S25-K39 VanDerWaalsContact CA-O 3.26Å; S25-K39 WeakPolarHBondContact CA-O 2.98Å; S25-K39 WeakPolarHBondContact CB-O 3.4Å; C26-K39 PolarHBondContact N-O 3.02Å; E37-K39 PolarHBondContact O-N 2.9Å; K39-D43 HydrophobicContact CB-CB 3.98Å; K39-V45 HydrophobicContact CB-CG2 3.91Å; K39-V45 HydrophobicContact CG-CG1 4.49Å; K39-V45 HydrophobicContact CG-CG2 3.49Å; K39-V45 VanDerWaalsContact CG-CG2 3.49Å
40A70.7Confident71.4Confident43 Ų4348 Ų4836%0.35528%0.277SS..BIsolated β-bridgetrans-68.4150.5176.400000109.6S24 G42 D43 C98S24-A40 CarbonylContact O-C 3.55Å; S24-A40 WeakPolarHBondContact O-CA 2.93Å; A40-G42 PolarHBondContact O-N 3.05Å; A40-D43 WeakPolarHBondContact CB-OD2 2.93Å; A40-D43 PolarHBondContact N-OD2 2.81Å; A40-D43 VanDerWaalsContact N-OD2 3.13Å; A40-D43 VanDerWaalsContact O-CB 3.27Å; A40-D43 WeakPolarHBondContact O-CB 3.32Å; A40-D43 PolarHBondContact O-N 2.98Å; A40-C98 PolarHBondContact O-SG 3.41Å
41A66.9Low70.6Confident31 Ų3150 Ų5026%0.25629%0.285SS..THydrogen-bonded Turntrans-59.8130.5173.300000109.3S24 C98 P100S24-A41 WeakPolarHBondContact O-CB 3.26Å; S24-A41 PolarHBondContact O-N 3.26Å; A41-C98 VanDerWaalsContact CA-SG 3.59Å; A41-P100 HydrophobicContact CB-CB 3.78Å; A41-P100 HydrophobicContact CB-CG 4.11Å
42G66.4Low69.4Low44 Ų4457.4 Ų57.445%0.45432%0.319SS..THydrogen-bonded Turntrans95-15.4-172.600000114.3A40 F97 C98A40-G42 PolarHBondContact O-N 3.05Å; G42-F97 WeakPolarHBondContact O-CE2 3.09Å; G42-C98 PolarHBondContact N-O 2.72Å
43D66Low68.1Low71 Ų7158.4 Ų58.438%0.3831%0.311SS..  trans-74.2143.2175.7-69.6-16.2000111.3K39 A40 C98K39-D43 HydrophobicContact CB-CB 3.98Å; A40-D43 WeakPolarHBondContact CB-OD2 2.93Å; A40-D43 PolarHBondContact N-OD2 2.81Å; A40-D43 VanDerWaalsContact N-OD2 3.13Å; A40-D43 VanDerWaalsContact O-CB 3.27Å; A40-D43 WeakPolarHBondContact O-CB 3.32Å; A40-D43 PolarHBondContact O-N 2.98Å; D43-C98 PolarHBondContact O-N 3.37Å
44I65Low66.2Low117 Ų11761 Ų6160%0.633%0.329SS*.EExtended strand (participates in β ladder)trans-97.8126.8167.6-62169.8000107.8A95 F97I44-A95 HydrophobicContact CG2-CB 4.4Å; I44-F97 HydrophobicContact CG1-CD2 4Å
45V62.6Low64.5Low15 Ų1565.3 Ų65.39%0.09136%0.359CS..EExtended strand (participates in β ladder)trans-104.4117.2175.9-161.40000107.9W36 K39 M47 A95 V96W36-V45 HydrophobicContact CE3-CB 4.47Å; W36-V45 HydrophobicContact CE3-CG1 4.41Å; K39-V45 HydrophobicContact CB-CG2 3.91Å; K39-V45 HydrophobicContact CG-CG1 4.49Å; K39-V45 HydrophobicContact CG-CG2 3.49Å; K39-V45 VanDerWaalsContact CG-CG2 3.49Å; V45-M47 HydrophobicContact CG1-CG 4.29Å; V45-A95 CarbonylContact O-C 3.52Å; V45-A95 WeakPolarHBondContact O-CA 3.26Å; V45-V96 PolarHBondContact N-O 3.03Å; V45-V96 PolarHBondContact O-N 3.13Å
46Q65.7Low62.4Low125 Ų12571 Ų7158%0.58439%0.394SS*.EExtended strand (participates in β ladder)trans-110.6129.3172.8-175.7175.2-14.200109Y93Q46-Y93 HydrophobicContact CG-CD1 3.95Å; Q46-Y93 HydrophobicContact CG-CG 4.24Å; Q46-Y93 VanDerWaalsContact NE2-CD1 3.26Å
47M65.4Low60Low57 Ų5774.4 Ų74.428%0.28142%0.417SS..EExtended strand (participates in β ladder)trans-131.5147177.1-65.1-92.5-7400109.8M34 W36 V45 Y93 R94M34-M47 HydrophobicContact CE-CB 3.24Å; M34-M47 HydrophobicContact CE-CE 3.34Å; M34-M47 HydrophobicContact CE-CG 3.69Å; M34-M47 HydrophobicContact CE-SD 4.35Å; M34-M47 HydrophobicContact SD-CB 4.42Å; W36-M47 HydrophobicContact CE3-CG 4.49Å; W36-M47 HydrophobicContact CZ3-CB 4.33Å; W36-M47 HydrophobicContact CZ3-CG 4.1Å; V45-M47 HydrophobicContact CG1-CG 4.29Å; M47-Y93 WeakPolarHBondContact O-CA 3.39Å; M47-R94 PolarHBondContact N-O 3.17Å; M47-R94 PolarHBondContact O-N 3.01Å
48E67Low57.6Low112 Ų11275.7 Ų75.752%0.52343%0.432SS..EExtended strand (participates in β ladder)trans-68.5140.2169.8-73.8-170164.600110P50 K92 Y93E48-P50 WeakPolarHBondContact O-CD 3.2Å; E48-K92 IonicContact OE1-NZ 3.56Å; E48-Y93 HydrophobicContact CB-CE1 4.41Å; E48-Y93 HydrophobicContact CG-CD1 3.66Å; E48-Y93 HydrophobicContact CG-CE1 3.17Å; E48-Y93 WeakPolarHBondContact OE1-CE1 3.47Å; E48-Y93 PolarHBondContact OE1-OH 3.03Å
49C62.6Low55.7Low21 Ų2177.6 Ų77.614%0.14244%0.441CS..  trans-60.9126173.3-70.30000109.1F51 F53 H91 K92C49-F51 PolarHBondContact O-N 3.33Å; C49-F53 HydrophobicContact CB-CD2 4.16Å; C49-F53 HydrophobicContact CB-CE2 3.83Å; C49-H91 PolarHBondContact SG-O 3.05Å; C49-K92 PolarHBondContact N-O 3.44Å
50P57.9Low53.6Low25 Ų2581.6 Ų81.616%0.16246%0.461CS..SBendtrans-70.9-2.1-17720.5-23.3000113.7M34 E48M34-P50 HydrophobicContact CB-CG 4.07Å; E48-P50 WeakPolarHBondContact O-CD 3.2Å
51F62Low51.7Low70 Ų7086.9 Ų86.931%0.30748%0.483SS..SBendtrans-138.1138.4177.746.7-72.7000109.1C49 F53C49-F51 PolarHBondContact O-N 3.33Å; F51-F53 HydrophobicContact CD1-CE2 4.39Å; F51-F53 AromaticContact CD2-CD1 3.81Å; F51-F53 HydrophobicContact CD2-CD1 3.81Å; F51-F53 AromaticContact CD2-CD2 3.55Å; F51-F53 HydrophobicContact CD2-CD2 3.55Å; F51-F53 AromaticContact CD2-CE1 3.86Å; F51-F53 HydrophobicContact CD2-CE1 3.86Å; F51-F53 AromaticContact CD2-CE2 3.58Å; F51-F53 HydrophobicContact CD2-CE2 3.58Å; F51-F53 AromaticContact CD2-CG 3.68Å; F51-F53 HydrophobicContact CD2-CG 3.68Å; F51-F53 AromaticContact CD2-CZ 3.75Å; F51-F53 HydrophobicContact CD2-CZ 3.75Å; F51-F53 HydrophobicContact CE1-CE2 4.02Å; F51-F53 AromaticContact CE1-CZ 3.94Å; F51-F53 HydrophobicContact CE1-CZ 3.94Å; F51-F53 AromaticContact CE2-CD1 3.35Å; F51-F53 HydrophobicContact CE2-CD1 3.35Å; F51-F53 AromaticContact CE2-CD2 3.64Å; F51-F53 HydrophobicContact CE2-CD2 3.64Å; F51-F53 AromaticContact CE2-CE1 2.98Å; F51-F53 HydrophobicContact CE2-CE1 2.98Å; F51-F53 AromaticContact CE2-CE2 3.27Å; F51-F53 HydrophobicContact CE2-CE2 3.27Å; F51-F53 AromaticContact CE2-CG 3.7Å; F51-F53 HydrophobicContact CE2-CG 3.7Å; F51-F53 AromaticContact CE2-CZ 2.93Å; F51-F53 HydrophobicContact CE2-CZ 2.93Å; F51-F53 HydrophobicContact CG-CD2 4.27Å; F51-F53 HydrophobicContact CG-CE2 4.18Å; F51-F53 HydrophobicContact CZ-CD1 4.28Å; F51-F53 HydrophobicContact CZ-CD2 4.29Å; F51-F53 AromaticContact CZ-CE1 3.48Å; F51-F53 HydrophobicContact CZ-CE1 3.48Å; F51-F53 VanDerWaalsContact CZ-CE1 3.48Å; F51-F53 AromaticContact CZ-CE2 3.47Å; F51-F53 HydrophobicContact CZ-CE2 3.47Å; F51-F53 VanDerWaalsContact CZ-CE2 3.47Å; F51-F53 AromaticContact CZ-CZ 3Å; F51-F53 HydrophobicContact CZ-CZ 3Å; F51-F53 WeakPolarHBondContact O-CD2 3.03Å; F51-F53 PolarHBondContact O-N 3.43Å
52E49.3Very low50.1Low193 Ų19389.3 Ų89.390%0.90250%0.495SS*.  trans-65.2104.6159.6-70-175.717600106.2C54E52-C54 PolarHBondContact O-N 3.42Å
53F49.1Very low48.3Very low62 Ų6295.4 Ų95.427%0.27251%0.509SS..  trans-66.6110.7166.2-68.5-107.4000106.4C49 F51 S55 V90C49-F53 HydrophobicContact CB-CD2 4.16Å; C49-F53 HydrophobicContact CB-CE2 3.83Å; F51-F53 HydrophobicContact CD1-CE2 4.39Å; F51-F53 AromaticContact CD2-CD1 3.81Å; F51-F53 HydrophobicContact CD2-CD1 3.81Å; F51-F53 AromaticContact CD2-CD2 3.55Å; F51-F53 HydrophobicContact CD2-CD2 3.55Å; F51-F53 AromaticContact CD2-CE1 3.86Å; F51-F53 HydrophobicContact CD2-CE1 3.86Å; F51-F53 AromaticContact CD2-CE2 3.58Å; F51-F53 HydrophobicContact CD2-CE2 3.58Å; F51-F53 AromaticContact CD2-CG 3.68Å; F51-F53 HydrophobicContact CD2-CG 3.68Å; F51-F53 AromaticContact CD2-CZ 3.75Å; F51-F53 HydrophobicContact CD2-CZ 3.75Å; F51-F53 HydrophobicContact CE1-CE2 4.02Å; F51-F53 AromaticContact CE1-CZ 3.94Å; F51-F53 HydrophobicContact CE1-CZ 3.94Å; F51-F53 AromaticContact CE2-CD1 3.35Å; F51-F53 HydrophobicContact CE2-CD1 3.35Å; F51-F53 AromaticContact CE2-CD2 3.64Å; F51-F53 HydrophobicContact CE2-CD2 3.64Å; F51-F53 AromaticContact CE2-CE1 2.98Å; F51-F53 HydrophobicContact CE2-CE1 2.98Å; F51-F53 AromaticContact CE2-CE2 3.27Å; F51-F53 HydrophobicContact CE2-CE2 3.27Å; F51-F53 AromaticContact CE2-CG 3.7Å; F51-F53 HydrophobicContact CE2-CG 3.7Å; F51-F53 AromaticContact CE2-CZ 2.93Å; F51-F53 HydrophobicContact CE2-CZ 2.93Å; F51-F53 HydrophobicContact CG-CD2 4.27Å; F51-F53 HydrophobicContact CG-CE2 4.18Å; F51-F53 HydrophobicContact CZ-CD1 4.28Å; F51-F53 HydrophobicContact CZ-CD2 4.29Å; F51-F53 AromaticContact CZ-CE1 3.48Å; F51-F53 HydrophobicContact CZ-CE1 3.48Å; F51-F53 VanDerWaalsContact CZ-CE1 3.48Å; F51-F53 AromaticContact CZ-CE2 3.47Å; F51-F53 HydrophobicContact CZ-CE2 3.47Å; F51-F53 VanDerWaalsContact CZ-CE2 3.47Å; F51-F53 AromaticContact CZ-CZ 3Å; F51-F53 HydrophobicContact CZ-CZ 3Å; F51-F53 WeakPolarHBondContact O-CD2 3.03Å; F51-F53 PolarHBondContact O-N 3.43Å; F53-S55 PolarHBondContact O-N 2.88Å; F53-V90 HydrophobicContact CB-CB 3.49Å; F53-V90 VanDerWaalsContact CB-CB 3.49Å; F53-V90 HydrophobicContact CB-CG1 3.45Å; F53-V90 VanDerWaalsContact CB-CG1 3.45Å; F53-V90 HydrophobicContact CB-CG2 3.54Å; F53-V90 HydrophobicContact CD1-CB 4.47Å; F53-V90 HydrophobicContact CD1-CG1 3.87Å; F53-V90 HydrophobicContact CD1-CG2 4.06Å; F53-V90 HydrophobicContact CD2-CB 4.23Å; F53-V90 HydrophobicContact CD2-CG1 3.19Å; F53-V90 HydrophobicContact CE1-CG1 4.28Å; F53-V90 HydrophobicContact CE2-CG1 3.7Å; F53-V90 HydrophobicContact CG-CB 3.9Å; F53-V90 HydrophobicContact CG-CG1 3.27Å; F53-V90 HydrophobicContact CG-CG2 3.93Å; F53-V90 HydrophobicContact CZ-CG1 4.2Å
54C36.1Very low46.5Very low65 Ų6596.1 Ų96.144%0.43952%0.515SS..  trans-40.3112.2168.6171.50000110.3E52 T56 C57E52-C54 PolarHBondContact O-N 3.42Å; C54-T56 PolarHBondContact O-N 3.48Å; C54-T56 VanDerWaalsContact O-N 3.07Å; C54-C57 HydrophobicContact CB-CB 3.73Å; C54-C57 WeakPolarHBondContact CB-SG 3.38Å; C54-C57 PolarHBondContact O-N 3.49Å; C54-C57 VanDerWaalsContact SG-CA 3.54Å; C54-C57 WeakPolarHBondContact SG-CB 3.48Å; C54-C57 PolarHBondContact SG-N 3.15Å; C54-C57 CovalentContact SG-SG 2.05Å; C54-C57 PolarHBondContact SG-SG 3.21Å
55S41Very low44.6Very low94 Ų94100.7 Ų100.766%0.65753%0.525SS*.THydrogen-bonded Turntrans-65-9.7-177.348.50000113.4F53F53-S55 PolarHBondContact O-N 2.88Å
56T37.4Very low43Very low120 Ų120107 Ų10774%0.73655%0.553SS**THydrogen-bonded Turntrans-135.629.5-175.455.90000112.9C54 T58C54-T56 PolarHBondContact O-N 3.48Å; C54-T56 VanDerWaalsContact O-N 3.07Å; T56-T58 PolarHBondContact O-N 3.33Å
57C32.3Very low41.2Very low73 Ų73106.2 Ų106.249%0.49356%0.558SS.*  trans-81.7115.3177.8-84.90000110.7C54 V59C54-C57 HydrophobicContact CB-CB 3.73Å; C54-C57 WeakPolarHBondContact CB-SG 3.38Å; C54-C57 PolarHBondContact O-N 3.49Å; C54-C57 VanDerWaalsContact SG-CA 3.54Å; C54-C57 WeakPolarHBondContact SG-CB 3.48Å; C54-C57 PolarHBondContact SG-N 3.15Å; C54-C57 CovalentContact SG-SG 2.05Å; C54-C57 PolarHBondContact SG-SG 3.21Å; C57-V59 PolarHBondContact O-N 2.92Å; C57-V59 VanDerWaalsContact O-N 3.11Å
58T32.3Very low39.5Very low116 Ų116108.5 Ų108.571%0.71257%0.57SS**  trans-67.399.7164.646.80000107.5T56 E60T56-T58 PolarHBondContact O-N 3.33Å; T58-E60 PolarHBondContact O-N 3.48Å; T58-E60 VanDerWaalsContact O-N 3.16Å
59V37.2Very low37.7Very low88 Ų88107.3 Ų107.353%0.53357%0.565SS.*  trans-83.396.7177.4-1620000107.5C57 D61 V62C57-V59 PolarHBondContact O-N 2.92Å; C57-V59 VanDerWaalsContact O-N 3.11Å; V59-D61 PolarHBondContact O-N 2.87Å; V59-D61 VanDerWaalsContact O-N 3.13Å; V59-V62 HydrophobicContact CB-CG2 3.44Å; V59-V62 VanDerWaalsContact CB-CG2 3.44Å; V59-V62 HydrophobicContact CG1-CB 4.48Å; V59-V62 HydrophobicContact CG1-CG2 3.2Å; V59-V62 HydrophobicContact CG2-CG2 4.13Å
60E33.2Very low36.2Very low171 Ų171114.5 Ų114.580%0.79960%0.596SS**THydrogen-bonded Turntrans-69-1.3-179.3-69.6-165.315200114T58T58-E60 PolarHBondContact O-N 3.48Å; T58-E60 VanDerWaalsContact O-N 3.16Å
61D30.3Very low34.8Very low154 Ų154117.1 Ų117.182%0.82463%0.628SS**THydrogen-bonded Turntrans-14331.8-174.8-78-50.7000115V59 K63V59-D61 PolarHBondContact O-N 2.87Å; V59-D61 VanDerWaalsContact O-N 3.13Å; D61-K63 PolarHBondContact O-N 3.22Å
62V32.4Very low33.2Very low83 Ų83118.4 Ų118.450%0.50365%0.646SS.*  trans-76.698.7168.5-164.60000108.9V59 V64V59-V62 HydrophobicContact CB-CG2 3.44Å; V59-V62 VanDerWaalsContact CB-CG2 3.44Å; V59-V62 HydrophobicContact CG1-CB 4.48Å; V59-V62 HydrophobicContact CG1-CG2 3.2Å; V59-V62 HydrophobicContact CG2-CG2 4.13Å; V62-V64 HydrophobicContact CB-CG2 4.1Å; V62-V64 HydrophobicContact CG1-CG2 3.7Å; V62-V64 PolarHBondContact O-N 3.03Å
63K28.5Very low32.2Very low172 Ų172120.7 Ų120.775%0.74865%0.646SS**  trans-61.989152.5-77.9-176.8179.5177.60107.7D61 W65D61-K63 PolarHBondContact O-N 3.22Å; K63-W65 PolarHBondContact O-N 3.43Å
64V29.4Very low31.1Very low85 Ų85124.4 Ų124.452%0.51567%0.668SS.*  trans-70.397.6171.6-165.10000106.8V62 H66V62-V64 HydrophobicContact CB-CG2 4.1Å; V62-V64 HydrophobicContact CG1-CG2 3.7Å; V62-V64 PolarHBondContact O-N 3.03Å; V64-H66 WeakPolarHBondContact CG1-CD2 3.38Å; V64-H66 VanDerWaalsContact CG1-NE2 3.25Å; V64-H66 WeakPolarHBondContact CG1-NE2 3.42Å; V64-H66 PolarHBondContact O-N 3.38Å
65W25.7Very low30.8Very low214 Ų214128.3 Ų128.381%0.81168%0.683SS**  trans-72.784.3169-71.287.1000108.2K63 T67K63-W65 PolarHBondContact O-N 3.43Å; W65-T67 PolarHBondContact O-N 2.82Å
66H28.3Very low30.3Very low146 Ų146130.3 Ų130.368%0.67669%0.685SS**  trans-76.892161.2-79.8-89.2000108.1V64 L68V64-H66 WeakPolarHBondContact CG1-CD2 3.38Å; V64-H66 VanDerWaalsContact CG1-NE2 3.25Å; V64-H66 WeakPolarHBondContact CG1-NE2 3.42Å; V64-H66 PolarHBondContact O-N 3.38Å; H66-L68 HydrophobicContact CB-CG 4.49Å; H66-L68 PolarHBondContact O-N 3.25Å
67T27.1Very low29.9Very low110 Ų110129.1 Ų129.168%0.67568%0.68SS**  trans-75.473.9159.132.70000108.6W65W65-T67 PolarHBondContact O-N 2.82Å
68L30.1Very low29.7Very low105 Ų105131.2 Ų131.255%0.5570%0.702SS.*  trans-68.5136.1158.5-75.2164.2000107.6H66 L74H66-L68 HydrophobicContact CB-CG 4.49Å; H66-L68 PolarHBondContact O-N 3.25Å; L68-L74 HydrophobicContact CD1-CD1 4.01Å
69Q30Very low29.7Very low86 Ų86129.4 Ų129.440%0.40271%0.707SS.*  trans-37.1138.6-179-62.6-179.71.200112.8G71 R111Q69-G71 PolarHBondContact O-N 2.75Å; Q69-G71 VanDerWaalsContact O-N 3.16Å; Q69-R111 HydrophobicContact CG-CG 4.32Å
70E29.5Very low29.4Very low172 Ų172128.2 Ų128.280%0.80471%0.706SS**THydrogen-bonded Turntrans-30116.3172.9-72.1163135.500112.4R111E70-R111 IonicContact OE2-NH1 3.82Å
71G29.3Very low29.2Very low80 Ų80129.4 Ų129.483%0.82571%0.712SS**THydrogen-bonded Turntrans122.1-5.9163.300000117.8Q69Q69-G71 PolarHBondContact O-N 2.75Å; Q69-G71 VanDerWaalsContact O-N 3.16Å
72S29.1Very low29.3Very low98 Ų98130.4 Ų130.469%0.68571%0.711SS**  trans-113.993.6-178.5-55.10000112.3L74S72-L74 PolarHBondContact O-N 3.4Å
73R27.3Very low29Very low240 Ų240132.8 Ų132.891%0.90673%0.727SS**  trans-68.9111.9164.7-93-179.1173.8176.4-1.7108.6I75R73-I75 PolarHBondContact O-N 3.19Å
74L27.1Very low28.9Very low140 Ų140128.9 Ų128.973%0.73373%0.726SS**  trans-72.1103.4161.1-102.7144.9000107.9L68 S72 L76L68-L74 HydrophobicContact CD1-CD1 4.01Å; S72-L74 PolarHBondContact O-N 3.4Å; L74-L76 PolarHBondContact O-N 2.85Å
75I29.4Very low28.7Very low148 Ų148129.7 Ų129.776%0.75974%0.736SS**  trans-74.1105.1167.4-59.7175.9000105.9R73R73-I75 PolarHBondContact O-N 3.19Å
76L30.9Very low28.8Very low135 Ų135124.3 Ų124.371%0.70773%0.726SS**  trans-62.7133.2163-69.6170.1000107.5L74 A78L74-L76 PolarHBondContact O-N 2.85Å; L76-A78 PolarHBondContact O-N 3.3Å
77P27.8Very low28.7Very low96 Ų96122.8 Ų122.862%0.62373%0.727SS**  trans-57.2126.8174.722.6-30.3000108.8G79 A80P77-G79 PolarHBondContact O-N 2.01Å; P77-A80 HydrophobicContact CG-CB 4.47Å; P77-A80 PolarHBondContact O-N 3.11Å
78A29.6Very low28.8Very low116 Ų116122.6 Ų122.696%0.95972%0.722SS**THydrogen-bonded Turntrans-58.8103.5179.100000109L76L76-A78 PolarHBondContact O-N 3.3Å
79G32.3Very low28.9Very low79 Ų79126.8 Ų126.881%0.81473%0.73SS**THydrogen-bonded Turntrans136.3-10.7-17600000115.5P77 Q81P77-G79 PolarHBondContact O-N 2.01Å; G79-Q81 VanDerWaalsContact C-N 3.32Å; G79-Q81 PolarHBondContact O-N 3.32Å
80A30.1Very low29.4Very low62 Ų62125.4 Ų125.451%0.51273%0.728SS.*  trans-77.778.6175.800000111.9P77 E82P77-A80 HydrophobicContact CG-CB 4.47Å; P77-A80 PolarHBondContact O-N 3.11Å; A80-E82 VanDerWaalsContact C-N 3.3Å; A80-E82 PolarHBondContact O-N 2.02Å
81Q29.3Very low30.3Very low196 Ų196119.2 Ų119.292%0.91670%0.699SS**  trans-78.186149.6-89.8-172-19.900106.9G79G79-Q81 VanDerWaalsContact C-N 3.32Å; G79-Q81 PolarHBondContact O-N 3.32Å
82E31.3Very low31.5Very low175 Ų175121.9 Ų121.982%0.81869%0.687SS**  trans-140.1118.3169.2-116.2175.5168.300109.5A80 A84A80-E82 VanDerWaalsContact C-N 3.3Å; A80-E82 PolarHBondContact O-N 2.02Å; E82-A84 VanDerWaalsContact C-N 3.31Å; E82-A84 PolarHBondContact O-N 3.13Å
83T26.6Very low32.5Very low134 Ų134121.1 Ų121.182%0.82267%0.67SS**  trans-55.991.9169.336.80000108.8S85T83-S85 PolarHBondContact O-N 3.01Å
84A26.5Very low34.1Very low90 Ų90112.2 Ų112.274%0.74464%0.636SS**  trans-66.499.6170.400000108.5E82 V86E82-A84 VanDerWaalsContact C-N 3.31Å; E82-A84 PolarHBondContact O-N 3.13Å; A84-V86 PolarHBondContact O-N 3.3Å
85S25.4Very low35Very low102 Ų102105.9 Ų105.971%0.71360%0.604SS**  trans-73.491.7170.543.10000108.8T83 T87T83-S85 PolarHBondContact O-N 3.01Å; S85-T87 PolarHBondContact O-N 3.49Å; S85-T87 VanDerWaalsContact O-N 3.16Å
86V27Very low36.3Very low101 Ų10199 Ų9961%0.61257%0.569SS**  trans-73.2106.4169.4-179.80000107.9A84 L88A84-V86 PolarHBondContact O-N 3.3Å; V86-L88 VanDerWaalsContact C-N 3.33Å; V86-L88 HydrophobicContact CG1-CG 4.12Å; V86-L88 PolarHBondContact O-N 2.84Å
87T27.4Very low37.3Very low113 Ų11395 Ų9569%0.69355%0.546SS*.  trans-72.491.1167.8-50.40000108.9S85 R89S85-T87 PolarHBondContact O-N 3.49Å; S85-T87 VanDerWaalsContact O-N 3.16Å; T87-R89 PolarHBondContact O-N 3.35Å; T87-R89 VanDerWaalsContact O-N 3.16Å
88L29Very low38.7Very low106 Ų10690.6 Ų90.656%0.55552%0.518SS*.  trans-70.1104.6166.8-81.5148.7000108.3V86 V90V86-L88 VanDerWaalsContact C-N 3.33Å; V86-L88 HydrophobicContact CG1-CG 4.12Å; V86-L88 PolarHBondContact O-N 2.84Å; L88-V90 HydrophobicContact CB-CG2 4.01Å; L88-V90 PolarHBondContact O-N 2.86Å
89R32.2Very low39.7Very low193 Ų19386 Ų8673%0.72848%0.48SS*.  trans-68.4101.9161-76.7-171.3-168.9-178.62.7107.2T87 H91T87-R89 PolarHBondContact O-N 3.35Å; T87-R89 VanDerWaalsContact O-N 3.16Å; R89-H91 PolarHBondContact O-N 3.36Å
90V40.3Very low40.4Very low58 Ų5885.2 Ų85.235%0.35246%0.46SS..  trans-88.6115.8-179.9-171.60000109.8F53 L88F53-V90 HydrophobicContact CB-CB 3.49Å; F53-V90 VanDerWaalsContact CB-CB 3.49Å; F53-V90 HydrophobicContact CB-CG1 3.45Å; F53-V90 VanDerWaalsContact CB-CG1 3.45Å; F53-V90 HydrophobicContact CB-CG2 3.54Å; F53-V90 HydrophobicContact CD1-CB 4.47Å; F53-V90 HydrophobicContact CD1-CG1 3.87Å; F53-V90 HydrophobicContact CD1-CG2 4.06Å; F53-V90 HydrophobicContact CD2-CB 4.23Å; F53-V90 HydrophobicContact CD2-CG1 3.19Å; F53-V90 HydrophobicContact CE1-CG1 4.28Å; F53-V90 HydrophobicContact CE2-CG1 3.7Å; F53-V90 HydrophobicContact CG-CB 3.9Å; F53-V90 HydrophobicContact CG-CG1 3.27Å; F53-V90 HydrophobicContact CG-CG2 3.93Å; F53-V90 HydrophobicContact CZ-CG1 4.2Å; L88-V90 HydrophobicContact CB-CG2 4.01Å; L88-V90 PolarHBondContact O-N 2.86Å
91H47.8Very low41.1Very low42 Ų4286.2 Ų86.219%0.19446%0.463CS..  trans-67.2139.7176.4-69.6-78.9000110.8C49 R89 Y93 V125C49-H91 PolarHBondContact SG-O 3.05Å; R89-H91 PolarHBondContact O-N 3.36Å; H91-Y93 PolarHBondContact O-N 3.28Å; H91-V125 HydrophobicContact CB-CG1 4.4Å; H91-V125 WeakPolarHBondContact CD2-CG1 3.42Å
92K55.3Low41.4Very low136 Ų13680.8 Ų80.859%0.59146%0.461SS*.SBendtrans-55.9-23175.2-176.1177.6176-1570112.7E48 C49E48-K92 IonicContact OE1-NZ 3.56Å; C49-K92 PolarHBondContact N-O 3.44Å
93Y50.8Low41.6Very low81 Ų8174.7 Ų74.732%0.31844%0.44SS..EExtended strand (participates in β ladder)trans-125147.1-176-58.8-86.4000111.4Q46 M47 E48 H91Q46-Y93 HydrophobicContact CG-CD1 3.95Å; Q46-Y93 HydrophobicContact CG-CG 4.24Å; Q46-Y93 VanDerWaalsContact NE2-CD1 3.26Å; M47-Y93 WeakPolarHBondContact O-CA 3.39Å; E48-Y93 HydrophobicContact CB-CE1 4.41Å; E48-Y93 HydrophobicContact CG-CD1 3.66Å; E48-Y93 HydrophobicContact CG-CE1 3.17Å; E48-Y93 WeakPolarHBondContact OE1-CE1 3.47Å; E48-Y93 PolarHBondContact OE1-OH 3.03Å; H91-Y93 PolarHBondContact O-N 3.28Å
94R59.1Low41.9Very low53 Ų5370.6 Ų70.620%0.242%0.419CS..EExtended strand (participates in β ladder)trans-114.2141.5163.4-75.2177.7172.5-159.8-2.8108.8D31 S33 W36 M47D31-R94 IonicContact OD2-NH1 3.09Å; D31-R94 PolarHBondContact OD2-NH1 2.86Å; D31-R94 VanDerWaalsContact OD2-NH1 3.09Å; S33-R94 PolarHBondContact OG-NH1 3.13Å; W36-R94 HydrophobicContact CH2-CB 3.64Å; W36-R94 HydrophobicContact CZ2-CB 4.11Å; M47-R94 PolarHBondContact N-O 3.17Å; M47-R94 PolarHBondContact O-N 3.01Å
95A48Very low42.4Very low7 Ų768.3 Ų68.36%0.05840%0.395CS..EExtended strand (participates in β ladder)trans-115.7143.7174.200000110.4I44 V45 F124 I126I44-A95 HydrophobicContact CG2-CB 4.4Å; V45-A95 CarbonylContact O-C 3.52Å; V45-A95 WeakPolarHBondContact O-CA 3.26Å; A95-F124 HydrophobicContact CB-CB 4.49Å; A95-F124 PolarHBondContact N-O 2.7Å; A95-F124 VanDerWaalsContact N-O 3.13Å; A95-F124 PolarHBondContact O-N 2.95Å; A95-I126 HydrophobicContact CB-CD1 3.95Å; A95-I126 HydrophobicContact CB-CG1 4.35Å
96V55.2Low42.8Very low3 Ų370.3 Ų70.32%0.01840%0.397CS..EExtended strand (participates in β ladder)trans-128.2137.3167.6173.80000109.1W36 V45 L121 R122 L123W36-V96 HydrophobicContact CD2-CB 4.19Å; W36-V96 HydrophobicContact CD2-CG2 3.55Å; W36-V96 VanDerWaalsContact CE2-CG2 3.49Å; W36-V96 HydrophobicContact CE3-CB 3.86Å; W36-V96 HydrophobicContact CE3-CG2 3.57Å; W36-V96 HydrophobicContact CG-CG2 4.35Å; W36-V96 HydrophobicContact CH2-CB 4.43Å; W36-V96 HydrophobicContact CH2-CG2 3.58Å; W36-V96 HydrophobicContact CZ2-CG2 3.55Å; W36-V96 HydrophobicContact CZ3-CB 3.97Å; W36-V96 HydrophobicContact CZ3-CG2 3.57Å; V45-V96 PolarHBondContact N-O 3.03Å; V45-V96 PolarHBondContact O-N 3.13Å; V96-L121 HydrophobicContact CB-CD2 4.21Å; V96-L121 HydrophobicContact CG1-CB 3.67Å; V96-L121 HydrophobicContact CG1-CD2 3.5Å; V96-L121 HydrophobicContact CG1-CG 3.47Å; V96-L121 VanDerWaalsContact CG1-CG 3.47Å; V96-L121 HydrophobicContact CG2-CD2 4.31Å; V96-R122 WeakPolarHBondContact CA-O 3.19Å; V96-R122 WeakPolarHBondContact CG1-O 3.11Å; V96-L123 HydrophobicContact CG2-CB 4.46Å; V96-L123 HydrophobicContact CG2-CD1 3.69Å; V96-L123 HydrophobicContact CG2-CG 4.34Å
97F52.9Low43.3Very low51 Ų5172.5 Ų72.522%0.22440%0.4CS..EExtended strand (participates in β ladder)trans-96129.4170.9-176.7-103.1000110.7G42 I44 A99 I105 R122 F124G42-F97 WeakPolarHBondContact O-CE2 3.09Å; I44-F97 HydrophobicContact CG1-CD2 4Å; F97-A99 HydrophobicContact CD1-CB 3.96Å; F97-A99 HydrophobicContact CE1-CB 3.88Å; F97-A99 PolarHBondContact O-N 2.88Å; F97-I105 HydrophobicContact CD1-CD1 3.47Å; F97-I105 VanDerWaalsContact CD1-CD1 3.47Å; F97-I105 HydrophobicContact CE1-CD1 3.8Å; F97-I105 HydrophobicContact CE1-CG1 4.4Å; F97-I105 HydrophobicContact CG-CD1 4.4Å; F97-R122 PolarHBondContact N-O 3.49Å; F97-F124 HydrophobicContact CB-CD2 3.93Å; F97-F124 HydrophobicContact CB-CE2 3.48Å; F97-F124 VanDerWaalsContact CB-CE2 3.48Å; F97-F124 HydrophobicContact CB-CZ 4.39Å
98C57.3Low43.4Very low4 Ų468.7 Ų68.73%0.02738%0.378CS..EExtended strand (participates in β ladder)trans-84.9103.1170.71760000110.2C26 A40 A41 G42 D43C26-C98 HydrophobicContact CB-CB 3.85Å; C26-C98 WeakPolarHBondContact CB-SG 3.04Å; C26-C98 PolarHBondContact N-SG 2.84Å; C26-C98 WeakPolarHBondContact SG-CA 3.41Å; C26-C98 WeakPolarHBondContact SG-CB 3.49Å; C26-C98 CovalentContact SG-SG 2.01Å; C26-C98 PolarHBondContact SG-SG 3.49Å; A40-C98 PolarHBondContact O-SG 3.41Å; A41-C98 VanDerWaalsContact CA-SG 3.59Å; G42-C98 PolarHBondContact N-O 2.72Å; D43-C98 PolarHBondContact O-N 3.37Å
99A49.2Very low43.3Very low20 Ų2069.4 Ų69.417%0.16539%0.389CS..  trans-88.2134177.700000111.6F97 A103 I105F97-A99 HydrophobicContact CD1-CB 3.96Å; F97-A99 HydrophobicContact CE1-CB 3.88Å; F97-A99 PolarHBondContact O-N 2.88Å; A99-A103 HydrophobicContact CB-CB 4.4Å; A99-I105 HydrophobicContact CB-CD1 4.48Å
100P46.9Very low43.4Very low62 Ų6264.4 Ų64.440%0.40338%0.384SS..  trans-63.8149168.321.9-23.9000110.1A41 G102 A103A41-P100 HydrophobicContact CB-CB 3.78Å; A41-P100 HydrophobicContact CB-CG 4.11Å; P100-G102 PolarHBondContact O-N 3.07Å; P100-A103 HydrophobicContact CG-CB 3.91Å; P100-A103 PolarHBondContact O-N 3.36Å
101S45Very low43Very low83 Ų8368.8 Ų68.858%0.5839%0.394SS*.THydrogen-bonded Turntrans-55.5113.3176.352.80000110
102G36.5Very low42.3Very low83 Ų8376.2 Ų76.286%0.85642%0.42SS*.THydrogen-bonded Turntrans106.2-5.1-178.900000115.8P100 A104P100-G102 PolarHBondContact O-N 3.07Å; G102-A104 PolarHBondContact O-N 3.45Å
103A35.1Very low41.3Very low47 Ų4773.9 Ų73.939%0.38842%0.419SS..  trans-75.2108.3173.500000111.4A99 P100 I105A99-A103 HydrophobicContact CB-CB 4.4Å; P100-A103 HydrophobicContact CG-CB 3.91Å; P100-A103 PolarHBondContact O-N 3.36Å; A103-I105 PolarHBondContact O-N 3.4Å
104A33.4Very low40.4Very low47 Ų4779.1 Ų79.139%0.38845%0.446SS..  trans-72.6110163.300000108.2G102 D106G102-A104 PolarHBondContact O-N 3.45Å; A104-D106 PolarHBondContact O-N 3.01Å
105I36.3Very low39.3Very low43 Ų4385.5 Ų85.522%0.22148%0.478CS..  trans-81.596.4165.6-55.8174.3000105.6F97 A99 A103 H107 F124F97-I105 HydrophobicContact CD1-CD1 3.47Å; F97-I105 VanDerWaalsContact CD1-CD1 3.47Å; F97-I105 HydrophobicContact CE1-CD1 3.8Å; F97-I105 HydrophobicContact CE1-CG1 4.4Å; F97-I105 HydrophobicContact CG-CD1 4.4Å; A99-I105 HydrophobicContact CB-CD1 4.48Å; A103-I105 PolarHBondContact O-N 3.4Å; I105-H107 HydrophobicContact CG2-CB 4.39Å; I105-H107 PolarHBondContact O-N 2.99Å; I105-F124 HydrophobicContact CD1-CZ 4.13Å
106D34.9Very low38.5Very low144 Ų14490 Ų9077%0.7750%0.499SS*.THydrogen-bonded Turntrans-65.615.2-176-82.6-25.8000115A104A104-D106 PolarHBondContact O-N 3.01Å
107H37.2Very low37.3Very low147 Ų14794.8 Ų94.868%0.68153%0.533SS*.THydrogen-bonded Turntrans-110.414.5-174.7-76.167.5000114.3I105I105-H107 HydrophobicContact CG2-CB 4.39Å; I105-H107 PolarHBondContact O-N 2.99Å
108C28.6Very low36.3Very low33 Ų3396.3 Ų96.322%0.22355%0.548CS..  trans-131.4113.5169.1-96.40000112.7S110 C136C108-S110 VanDerWaalsContact C-N 3.27Å; C108-S110 PolarHBondContact O-N 2.88Å; C108-C136 HydrophobicContact CB-CB 3.97Å; C108-C136 WeakPolarHBondContact CB-SG 3.31Å; C108-C136 WeakPolarHBondContact SG-CB 3.42Å; C108-C136 CovalentContact SG-SG 2.01Å; C108-C136 PolarHBondContact SG-SG 3.24Å
109P26.8Very low35.4Very low120 Ų120100.9 Ų100.978%0.77956%0.564SS**  trans-81.370.9178.833.9-32.8000110.4
110S36Very low34.9Very low89 Ų89105 Ų10562%0.62258%0.578SS**SBendtrans-137.5121166.1-81.30000109.6C108C108-S110 VanDerWaalsContact C-N 3.27Å; C108-S110 PolarHBondContact O-N 2.88Å
111R31.8Very low34.3Very low149 Ų149103.9 Ų103.956%0.56257%0.569SS**  trans-40130.7-173.1-62.2178.4-169.2-169.73.4112.8Q69 E70 P113Q69-R111 HydrophobicContact CG-CG 4.32Å; E70-R111 IonicContact OE2-NH1 3.82Å; R111-P113 WeakPolarHBondContact O-CD 3.44Å
112R32.1Very low34Very low199 Ų199104.6 Ų104.675%0.75156%0.559SS**  trans-63.1127.9167.9-72.6-173.4-167.4-173.56.1109.4
113P34.7Very low33.9Very low86 Ų86101.7 Ų101.756%0.55852%0.524SS*.  trans-74.8122.2154.9-8.625.9000108.4R111 H115 M116R111-P113 WeakPolarHBondContact O-CD 3.44Å; P113-H115 PolarHBondContact O-N 3.49Å; P113-M116 HydrophobicContact CG-SD 4.23Å
114E32.5Very low34.1Very low191 Ų191101.3 Ų101.389%0.89351%0.514SS*.THydrogen-bonded Turntrans-69.610.2-174.3-65.2-162.4136.700115.5
115H35.5Very low34.2Very low187 Ų187102 Ų10287%0.86651%0.513SS*.THydrogen-bonded Turntrans-12519.8-173.5-97.2-76.2000115.8P113 S117P113-H115 PolarHBondContact O-N 3.49Å; H115-S117 PolarHBondContact O-N 3.35Å
116M31.2Very low34.1Very low102 Ų102104.6 Ų104.650%0.50253%0.526SS..  trans-92.7103.7-177.9-90.5177.5155.200113.7P113 F120P113-M116 HydrophobicContact CG-SD 4.23Å; M116-F120 HydrophobicContact CB-CE2 3.81Å; M116-F120 HydrophobicContact CB-CZ 4.05Å; M116-F120 HydrophobicContact CE-CE1 3.76Å; M116-F120 HydrophobicContact CE-CE2 4.49Å; M116-F120 HydrophobicContact CE-CZ 3.6Å; M116-F120 HydrophobicContact CG-CE2 3.99Å; M116-F120 HydrophobicContact CG-CZ 3.71Å; M116-F120 HydrophobicContact SD-CE1 4.27Å; M116-F120 HydrophobicContact SD-CE2 3.97Å; M116-F120 HydrophobicContact SD-CZ 3.64Å
117S29.8Very low34Very low104 Ų104101.6 Ų101.673%0.72751%0.507SS*.  trans-66.8152.5168-161.30000111.6H115H115-S117 PolarHBondContact O-N 3.35Å
118P31.5Very low33.9Very low83 Ų8399 Ų9954%0.53951%0.506SS..SBendtrans-95.5159.3-136.536.1-35.7000116.5
119R39.4Very low34.1Very low100 Ų100106.6 Ų106.638%0.37754%0.538SS..  trans9379.2175.9-52.7-173.4-158.9-157.55.2114.5M22 S25M22-R119 PolarHBondContact O-NH1 3.39Å; S25-R119 PolarHBondContact O-NH1 2.95Å
120F37.3Very low34.2Very low105 Ų105105.4 Ų105.446%0.46154%0.539SS..PPolyproline II helixtrans-96.4135.3168.2-67.8-88.2000110.6M116M116-F120 HydrophobicContact CB-CE2 3.81Å; M116-F120 HydrophobicContact CB-CZ 4.05Å; M116-F120 HydrophobicContact CE-CE1 3.76Å; M116-F120 HydrophobicContact CE-CE2 4.49Å; M116-F120 HydrophobicContact CE-CZ 3.6Å; M116-F120 HydrophobicContact CG-CE2 3.99Å; M116-F120 HydrophobicContact CG-CZ 3.71Å; M116-F120 HydrophobicContact SD-CE1 4.27Å; M116-F120 HydrophobicContact SD-CE2 3.97Å; M116-F120 HydrophobicContact SD-CZ 3.64Å
121L33.9Very low33.8Very low39 Ų39105.1 Ų105.120%0.20453%0.533CS..EExtended strand (participates in β ladder)trans-75122.5157.2-95.485.1000108.4C26 D29 W36 V96C26-L121 HydrophobicContact CB-CD1 4.36Å; D29-L121 HydrophobicContact CB-CD1 3.79Å; D29-L121 HydrophobicContact CB-CD2 4.31Å; W36-L121 HydrophobicContact CB-CD2 3.12Å; W36-L121 HydrophobicContact CD2-CD2 4.05Å; W36-L121 HydrophobicContact CG-CD2 3.29Å; V96-L121 HydrophobicContact CB-CD2 4.21Å; V96-L121 HydrophobicContact CG1-CB 3.67Å; V96-L121 HydrophobicContact CG1-CD2 3.5Å; V96-L121 HydrophobicContact CG1-CG 3.47Å; V96-L121 VanDerWaalsContact CG1-CG 3.47Å; V96-L121 HydrophobicContact CG2-CD2 4.31Å
122R39.5Very low33.5Very low98 Ų98104.2 Ų104.237%0.3754%0.544SS..EExtended strand (participates in β ladder)trans-99.6117.3170.8-79.6-172.8179-170.11109.2V96 F97 F124V96-R122 WeakPolarHBondContact CA-O 3.19Å; V96-R122 WeakPolarHBondContact CG1-O 3.11Å; F97-R122 PolarHBondContact N-O 3.49Å; R122-F124 HydrophobicContact CB-CD2 4.4Å; R122-F124 HydrophobicContact CB-CE2 3.63Å; R122-F124 HydrophobicContact CB-CZ 4.17Å; R122-F124 WeakPolarHBondContact O-CD2 3.22Å; R122-F124 WeakPolarHBondContact O-CE2 3.31Å
123L34.3Very low33.3Very low23 Ų23103.9 Ų103.912%0.1254%0.543CS..EExtended strand (participates in β ladder)trans-74.9123.4174-153.598.9000109.6W36 V96 V125W36-L123 HydrophobicContact CH2-CD1 4.18Å; W36-L123 HydrophobicContact CZ2-CD1 3.41Å; W36-L123 VanDerWaalsContact CZ2-CD1 3.41Å; V96-L123 HydrophobicContact CG2-CB 4.46Å; V96-L123 HydrophobicContact CG2-CD1 3.69Å; V96-L123 HydrophobicContact CG2-CG 4.34Å; L123-V125 HydrophobicContact CD2-CG2 4.49Å
124F38.5Very low33.1Very low39 Ų39102.2 Ų102.217%0.17153%0.533CS..EExtended strand (participates in β ladder)trans-110.1123169.8-65.2-93.1000108.2A95 F97 I105 R122 I126A95-F124 HydrophobicContact CB-CB 4.49Å; A95-F124 PolarHBondContact N-O 2.7Å; A95-F124 VanDerWaalsContact N-O 3.13Å; A95-F124 PolarHBondContact O-N 2.95Å; F97-F124 HydrophobicContact CB-CD2 3.93Å; F97-F124 HydrophobicContact CB-CE2 3.48Å; F97-F124 VanDerWaalsContact CB-CE2 3.48Å; F97-F124 HydrophobicContact CB-CZ 4.39Å; I105-F124 HydrophobicContact CD1-CZ 4.13Å; R122-F124 HydrophobicContact CB-CD2 4.4Å; R122-F124 HydrophobicContact CB-CE2 3.63Å; R122-F124 HydrophobicContact CB-CZ 4.17Å; R122-F124 WeakPolarHBondContact O-CD2 3.22Å; R122-F124 WeakPolarHBondContact O-CE2 3.31Å; F124-I126 HydrophobicContact CB-CG1 4.41Å
125V35.7Very low33Very low62 Ų6297.4 Ų97.438%0.37652%0.521SS..  trans-89.9114.7163.7-177.20000105.9H91 L123H91-V125 HydrophobicContact CB-CG1 4.4Å; H91-V125 WeakPolarHBondContact CD2-CG1 3.42Å; L123-V125 HydrophobicContact CD2-CG2 4.49Å
126I34.3Very low32.6Very low97 Ų9790.6 Ų90.650%0.49749%0.494SS..PPolyproline II helixtrans-99.9116.8177.2-55.9176.4000107.3A95 F124 S128A95-I126 HydrophobicContact CB-CD1 3.95Å; A95-I126 HydrophobicContact CB-CG1 4.35Å; F124-I126 HydrophobicContact CB-CG1 4.41Å; I126-S128 PolarHBondContact O-N 3.13Å
127E34.4Very low32.6Very low80 Ų8091.1 Ų91.137%0.37450%0.498SS..PPolyproline II helixtrans-74.7118.9172.2-168.4163.4-154.100108.7E129E127-E129 PolarHBondContact O-N 2.68Å
128S34.6Very low32.6Very low93 Ų9390.7 Ų90.765%0.6549%0.491SS*.SBendtrans-68.8128.6-179.562.40000110.5I126I126-S128 PolarHBondContact O-N 3.13Å
129E32Very low32.5Very low192 Ų19292.3 Ų92.390%0.89749%0.493SS*.SBendtrans58.669.4162.9-57.1-172.5165.200116E127E127-E129 PolarHBondContact O-N 2.68Å
130A28.5Very low31.9Very low96 Ų9691 Ų9179%0.79350%0.5SS*.SBendtrans173.5-26.1135.800000114.6
131T27.6Very low31.4Very low82 Ų8295 Ų9550%0.50351%0.512SS..  trans-154.5111.5-177-27.40000110.8W133T131-W133 VanDerWaalsContact CG2-NE1 3.3Å; T131-W133 PolarHBondContact O-N 3.18Å
132V26.5Very low31.3Very low130 Ų130102.8 Ų102.879%0.78857%0.565SS**  trans-73.594.6178.3-179.90000109
133W27.6Very low30.9Very low193 Ų193103.1 Ų103.173%0.73157%0.574SS**  trans-101.399.3163.4-68.880.2000108.4T131 S135T131-W133 VanDerWaalsContact CG2-NE1 3.3Å; T131-W133 PolarHBondContact O-N 3.18Å; W133-S135 PolarHBondContact O-N 3.5Å
134S30Very low30.7Very low51 Ų51107.3 Ų107.336%0.35760%0.598SS.*  trans-7295.1175.150.40000110.4C136S134-C136 PolarHBondContact O-N 3.17Å
135S30.7Very low30.3Very low90 Ų90111.1 Ų111.163%0.62962%0.622SS**  trans-84.3105.1167.5-61.60000108.9W133 L137W133-S135 PolarHBondContact O-N 3.5Å; S135-L137 PolarHBondContact O-N 3.26Å
136C27Very low30Very low44 Ų44113.9 Ų113.930%0.29764%0.636SS.*EExtended strand (participates in β ladder)trans-75.6108172.5-73.20000110.3C108 S134 V138C108-C136 HydrophobicContact CB-CB 3.97Å; C108-C136 WeakPolarHBondContact CB-SG 3.31Å; C108-C136 WeakPolarHBondContact SG-CB 3.42Å; C108-C136 CovalentContact SG-SG 2.01Å; C108-C136 PolarHBondContact SG-SG 3.24Å; S134-C136 PolarHBondContact O-N 3.17Å; C136-V138 PolarHBondContact O-N 3.16Å
137L31.3Very low29.7Very low113 Ų113115 Ų11559%0.59265%0.645SS**EExtended strand (participates in β ladder)trans-85.6106.7164.6-169.473.4000108.5S135 I139S135-L137 PolarHBondContact O-N 3.26Å; L137-I139 HydrophobicContact CD2-CD1 3.98Å; L137-I139 HydrophobicContact CD2-CG1 3.9Å; L137-I139 HydrophobicContact CG-CG1 4.05Å
138V30.3Very low29.4Very low95 Ų95117.3 Ų117.358%0.57666%0.663SS**  trans-89.8105.7169.3-1790000107.5C136 S140C136-V138 PolarHBondContact O-N 3.16Å; V138-S140 PolarHBondContact O-N 3.25Å
139I30Very low29Very low116 Ų116119.1 Ų119.160%0.59566%0.664SS**  trans-89.193.5168.6-54.2176.1000107.2L137L137-I139 HydrophobicContact CD2-CD1 3.98Å; L137-I139 HydrophobicContact CD2-CG1 3.9Å; L137-I139 HydrophobicContact CG-CG1 4.05Å
140S26.8Very low28.8Very low73 Ų73113.5 Ų113.551%0.5165%0.646SS.*  trans-83121.1162.523.80000108.6V138V138-S140 PolarHBondContact O-N 3.25Å
141R26.8Very low28.8Very low190 Ų190114.9 Ų114.972%0.71763%0.634SS**  trans-69.8146.1163.4-74.2-171.6-178.7169.37.9109
142P31.4Very low29Very low202 Ų202117.9 Ų117.9100%1.31265%0.646SS**  trans-610169.728.1-34.1000111.7

Retrieved 142 of 142 residues in 91.9 ms (Link to these results)