G4LXI7_SCHMA Loading...

E2 ubiquitin-conjugating enzyme

AlphaFold DB , UniProt , Accession G4LXI7, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 156 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
1M67.4Low90.3Very high145 Ų14567.3 Ų67.371%0.71434%0.335SS*.  01260-173.1-178.2-66.700108.6V5 R6 K9M1-V5 HydrophobicContact CE-CG1 4.5Å; M1-V5 HydrophobicContact CG-CB 3.74Å; M1-V5 HydrophobicContact CG-CG1 3.56Å; M1-V5 HydrophobicContact SD-CB 4.44Å; M1-V5 HydrophobicContact SD-CG1 3.84Å; M1-R6 HydrophobicContact SD-CB 4.28Å; M1-K9 HydrophobicContact CE-CD 4.12Å; M1-K9 HydrophobicContact SD-CD 4.2Å
2S83.9Confident90.7Very high63 Ų6365.6 Ų65.644%0.44132%0.323SS..  trans-67.6160.4-179.767.10000111.7A4 V5 R6S2-A4 PolarHBondContact O-N 3.38Å; S2-V5 PolarHBondContact O-N 2.93Å; S2-V5 WeakPolarHBondContact OG-CG2 3.34Å; S2-V5 PolarHBondContact OG-N 3.14Å; S2-R6 PolarHBondContact O-N 3.28Å
3A88Confident91Very high74 Ų7469.2 Ų69.261%0.61234%0.338SS*.Hα-helixtrans-59.1-38.4175.100000112R6 R7A3-R6 PolarHBondContact O-N 2.59Å; A3-R7 PolarHBondContact O-N 2.87Å
4A90.7Very high91.2Very high3 Ų369.1 Ų69.13%0.02534%0.344CS..Hα-helixtrans-57.4-51.8174.800000111.9S2 R6 R7 L8 Y63S2-A4 PolarHBondContact O-N 3.38Å; A4-R6 VanDerWaalsContact C-N 3.32Å; A4-R6 PolarHBondContact O-N 2.94Å; A4-R7 WeakPolarHBondContact O-CB 3.35Å; A4-R7 PolarHBondContact O-N 3.41Å; A4-R7 VanDerWaalsContact O-N 3.12Å; A4-L8 WeakPolarHBondContact O-CB 3.33Å; A4-L8 WeakPolarHBondContact O-CG 3.32Å; A4-L8 PolarHBondContact O-N 3.39Å; A4-Y63 WeakPolarHBondContact CA-O 3.43Å; A4-Y63 VanDerWaalsContact CB-O 3.22Å; A4-Y63 WeakPolarHBondContact CB-O 3.26Å
5V92Very high91.3Very high18 Ų1864.6 Ų64.611%0.10932%0.321CS..Hα-helixtrans-62.5-39.4-179.2174.70000111.7M1 S2 R7 L8 K9 N33 F34M1-V5 HydrophobicContact CE-CG1 4.5Å; M1-V5 HydrophobicContact CG-CB 3.74Å; M1-V5 HydrophobicContact CG-CG1 3.56Å; M1-V5 HydrophobicContact SD-CB 4.44Å; M1-V5 HydrophobicContact SD-CG1 3.84Å; S2-V5 PolarHBondContact O-N 2.93Å; S2-V5 WeakPolarHBondContact OG-CG2 3.34Å; S2-V5 PolarHBondContact OG-N 3.14Å; V5-R7 VanDerWaalsContact C-N 3.34Å; V5-R7 PolarHBondContact O-N 3.2Å; V5-L8 PolarHBondContact O-N 3.39Å; V5-K9 HydrophobicContact CG1-CD 4.45Å; V5-K9 HydrophobicContact CG1-CG 4.42Å; V5-K9 WeakPolarHBondContact O-CG 3.33Å; V5-K9 PolarHBondContact O-N 3.48Å; V5-N33 WeakPolarHBondContact CG2-O 3.29Å; V5-F34 HydrophobicContact CG1-CB 4.19Å; V5-F34 HydrophobicContact CG2-CB 4.49Å
6R93.1Very high91.3Very high136 Ų13664.5 Ų64.551%0.51332%0.321SS..Hα-helixtrans-63.7-38.6176.1176.8171.328-117.4-7.4112.3M1 S2 A3 A4M1-R6 HydrophobicContact SD-CB 4.28Å; S2-R6 PolarHBondContact O-N 3.28Å; A3-R6 PolarHBondContact O-N 2.59Å; A4-R6 VanDerWaalsContact C-N 3.32Å; A4-R6 PolarHBondContact O-N 2.94Å
7R94.8Very high91.3Very high69 Ų6968 Ų6826%0.2634%0.342SS..Hα-helixtrans-65.2-48.2174.1175.667.9-174.2-94.2-19.9110.6A3 A4 V5 K9 K10 E11 Y63 P64 P99 T101A3-R7 PolarHBondContact O-N 2.87Å; A4-R7 WeakPolarHBondContact O-CB 3.35Å; A4-R7 PolarHBondContact O-N 3.41Å; A4-R7 VanDerWaalsContact O-N 3.12Å; V5-R7 VanDerWaalsContact C-N 3.34Å; V5-R7 PolarHBondContact O-N 3.2Å; R7-K9 PolarHBondContact O-N 3.29Å; R7-K10 PolarHBondContact O-N 2.96Å; R7-E11 IonicContact CZ-OE1 3.91Å; R7-E11 IonicContact NE-OE1 3.95Å; R7-E11 PolarHBondContact NE-OE1 2.97Å; R7-E11 IonicContact NH2-OE1 3.38Å; R7-E11 PolarHBondContact NH2-OE1 2.89Å; R7-E11 PolarHBondContact O-N 2.86Å; R7-E11 VanDerWaalsContact O-N 3.12Å; R7-Y63 HydrophobicContact CG-CD1 4.28Å; R7-Y63 HydrophobicContact CG-CE1 3.81Å; R7-P64 HydrophobicContact CG-CG 4.42Å; R7-P99 PolarHBondContact NH1-O 2.97Å; R7-P99 VanDerWaalsContact NH1-O 3.08Å; R7-P99 PolarHBondContact NH2-O 2.88Å; R7-T101 PolarHBondContact NH2-O 3.09Å; R7-T101 VanDerWaalsContact NH2-O 3.11Å
8L96.4Very high91.2Very high0 Ų065.5 Ų65.50%033%0.332CS..Hα-helixtrans-62.9-39.9-178-73172.1000113A4 V5 K10 E11 Y12 F34 L35 W37 F59 Y63A4-L8 WeakPolarHBondContact O-CB 3.33Å; A4-L8 WeakPolarHBondContact O-CG 3.32Å; A4-L8 PolarHBondContact O-N 3.39Å; V5-L8 PolarHBondContact O-N 3.39Å; L8-K10 PolarHBondContact O-N 3.43Å; L8-E11 PolarHBondContact O-N 3.44Å; L8-Y12 WeakPolarHBondContact O-CB 3.49Å; L8-Y12 PolarHBondContact O-N 3.39Å; L8-F34 HydrophobicContact CB-CD1 3.88Å; L8-F34 HydrophobicContact CB-CE1 4.25Å; L8-L35 HydrophobicContact CD1-CD2 3.69Å; L8-W37 HydrophobicContact CB-CZ2 3.96Å; L8-W37 HydrophobicContact CD2-CH2 4.46Å; L8-W37 HydrophobicContact CD2-CZ2 3.95Å; L8-W37 WeakPolarHBondContact O-CZ2 3.44Å; L8-F59 HydrophobicContact CD1-CB 3.94Å; L8-F59 HydrophobicContact CD1-CD1 4.38Å; L8-F59 HydrophobicContact CD1-CD2 4.03Å; L8-F59 HydrophobicContact CD1-CG 3.85Å; L8-F59 HydrophobicContact CD2-CD1 3.47Å; L8-F59 VanDerWaalsContact CD2-CD1 3.47Å; L8-F59 HydrophobicContact CD2-CD2 3.96Å; L8-F59 HydrophobicContact CD2-CE1 3.47Å; L8-F59 VanDerWaalsContact CD2-CE1 3.47Å; L8-F59 HydrophobicContact CD2-CE2 3.98Å; L8-F59 HydrophobicContact CD2-CG 3.72Å; L8-F59 HydrophobicContact CD2-CZ 3.74Å; L8-F59 HydrophobicContact CG-CG 4.45Å; L8-Y63 HydrophobicContact CD1-CD1 4.43Å; L8-Y63 HydrophobicContact CD2-CD1 3.68Å; L8-Y63 HydrophobicContact CD2-CE1 3.49Å; L8-Y63 VanDerWaalsContact CD2-CE1 3.49Å; L8-Y63 HydrophobicContact CD2-CG 4.44Å; L8-Y63 HydrophobicContact CG-CD1 3.86Å; L8-Y63 HydrophobicContact CG-CE1 4.04Å
9K94.9Very high91Very high82 Ų8267.1 Ų67.136%0.35735%0.349SS..Hα-helixtrans-59.1-43.8175.3-75.8-171.4175.8-157.80112.7M1 V5 R7 Y12 E13 F34M1-K9 HydrophobicContact CE-CD 4.12Å; M1-K9 HydrophobicContact SD-CD 4.2Å; V5-K9 HydrophobicContact CG1-CD 4.45Å; V5-K9 HydrophobicContact CG1-CG 4.42Å; V5-K9 WeakPolarHBondContact O-CG 3.33Å; V5-K9 PolarHBondContact O-N 3.48Å; R7-K9 PolarHBondContact O-N 3.29Å; K9-Y12 PolarHBondContact O-N 3.15Å; K9-E13 WeakPolarHBondContact O-CG 3.29Å; K9-E13 PolarHBondContact O-N 3.25Å; K9-F34 HydrophobicContact CG-CD1 4.36Å; K9-F34 HydrophobicContact CG-CD2 4.39Å; K9-F34 HydrophobicContact CG-CE1 4.04Å; K9-F34 HydrophobicContact CG-CE2 4.02Å; K9-F34 HydrophobicContact CG-CZ 3.87Å
10K95.5Very high90.9Very high137 Ų13764.4 Ų64.460%0.59634%0.335SS*.Hα-helixtrans-64.6-40.6176.5-68.7-175.8176.6-170.20112.3R7 L8 T14R7-K10 PolarHBondContact O-N 2.96Å; L8-K10 PolarHBondContact O-N 3.43Å; K10-T14 WeakPolarHBondContact O-CB 3.35Å; K10-T14 PolarHBondContact O-N 3.03Å; K10-T14 PolarHBondContact O-OG1 2.92Å
11E96.3Very high90.6Very high13 Ų1365.9 Ų65.96%0.06134%0.339CS..Hα-helixtrans-67.8-38.7176.5-70.9-167.9-141.800111.9R7 L8 T14 L15 W37 Y63 K102 V103R7-E11 IonicContact CZ-OE1 3.91Å; R7-E11 IonicContact NE-OE1 3.95Å; R7-E11 PolarHBondContact NE-OE1 2.97Å; R7-E11 IonicContact NH2-OE1 3.38Å; R7-E11 PolarHBondContact NH2-OE1 2.89Å; R7-E11 PolarHBondContact O-N 2.86Å; R7-E11 VanDerWaalsContact O-N 3.12Å; L8-E11 PolarHBondContact O-N 3.44Å; E11-T14 PolarHBondContact O-N 2.99Å; E11-L15 VanDerWaalsContact O-CB 3.32Å; E11-L15 WeakPolarHBondContact O-CB 3.45Å; E11-L15 PolarHBondContact O-N 2.73Å; E11-W37 HydrophobicContact CB-CH2 4.31Å; E11-Y63 PolarHBondContact OE1-OH 3.14Å; E11-Y63 PolarHBondContact OE2-OH 3.46Å; E11-Y63 VanDerWaalsContact OE2-OH 3.1Å; E11-K102 VanDerWaalsContact OE2-CA 3.25Å; E11-K102 WeakPolarHBondContact OE2-CA 3.31Å; E11-V103 WeakPolarHBondContact OE2-CG2 3.41Å; E11-V103 PolarHBondContact OE2-N 3.44Å
12Y95.8Very high91.6Very high47 Ų4762.7 Ų62.718%0.18433%0.325CS..Hα-helixtrans-61-49.7174.8-180-91.7000111L8 K9 T14 L15 I16 V27 Y29 F34 W37L8-Y12 WeakPolarHBondContact O-CB 3.49Å; L8-Y12 PolarHBondContact O-N 3.39Å; K9-Y12 PolarHBondContact O-N 3.15Å; Y12-T14 VanDerWaalsContact C-N 3.27Å; Y12-T14 PolarHBondContact O-N 2.76Å; Y12-L15 WeakPolarHBondContact O-CB 3.2Å; Y12-L15 PolarHBondContact O-N 3.14Å; Y12-L15 VanDerWaalsContact O-N 3.17Å; Y12-I16 HydrophobicContact CD1-CD1 4.23Å; Y12-I16 HydrophobicContact CD1-CG2 4.4Å; Y12-I16 HydrophobicContact CE1-CD1 3.83Å; Y12-I16 HydrophobicContact CE1-CG2 4.02Å; Y12-I16 HydrophobicContact CE2-CG2 4.22Å; Y12-I16 WeakPolarHBondContact O-CG1 3.39Å; Y12-I16 PolarHBondContact O-N 3.26Å; Y12-V27 HydrophobicContact CD2-CG1 4.19Å; Y12-V27 HydrophobicContact CE2-CB 4.22Å; Y12-V27 HydrophobicContact CE2-CG1 3.84Å; Y12-V27 PolarHBondContact OH-O 2.85Å; Y12-Y29 HydrophobicContact CD2-CD1 4.23Å; Y12-Y29 HydrophobicContact CE1-CE1 4.25Å; Y12-Y29 AromaticContact CE2-CD1 3.84Å; Y12-Y29 HydrophobicContact CE2-CD1 3.84Å; Y12-Y29 HydrophobicContact CE2-CE1 4.21Å; Y12-Y29 AromaticContact CZ-CE1 3.99Å; Y12-F34 HydrophobicContact CD1-CZ 4.21Å; Y12-F34 HydrophobicContact CD2-CE1 4.49Å; Y12-F34 HydrophobicContact CD2-CZ 4.26Å; Y12-F34 HydrophobicContact CG-CE1 4.23Å; Y12-F34 AromaticContact CG-CZ 3.87Å; Y12-F34 HydrophobicContact CG-CZ 3.87Å; Y12-W37 HydrophobicContact CD2-CD2 4.46Å; Y12-W37 HydrophobicContact CD2-CE3 4.41Å; Y12-W37 HydrophobicContact CD2-CH2 4.26Å; Y12-W37 HydrophobicContact CD2-CZ2 4.29Å; Y12-W37 HydrophobicContact CD2-CZ3 4.3Å; Y12-W37 HydrophobicContact CG-CH2 4.47Å
13E94.6Very high92.1Very high113 Ų11361.6 Ų61.653%0.52832%0.315SS..Hα-helixtrans-57.9-39.9175.3-74.1170.6-173.200111.9K9 I16 N17K9-E13 WeakPolarHBondContact O-CG 3.29Å; K9-E13 PolarHBondContact O-N 3.25Å; E13-I16 WeakPolarHBondContact O-CG1 3.27Å; E13-N17 WeakPolarHBondContact O-CB 3.41Å; E13-N17 PolarHBondContact O-N 3.47Å; E13-N17 PolarHBondContact O-ND2 3.08Å
14T93.9Very high92.5Very high67 Ų6758.3 Ų58.341%0.41129%0.288SS..Hα-helixtrans-66.2-46.4176.3-55.50000110.8K10 E11 Y12 I16 N17 S18K10-T14 WeakPolarHBondContact O-CB 3.35Å; K10-T14 PolarHBondContact O-N 3.03Å; K10-T14 PolarHBondContact O-OG1 2.92Å; E11-T14 PolarHBondContact O-N 2.99Å; Y12-T14 VanDerWaalsContact C-N 3.27Å; Y12-T14 PolarHBondContact O-N 2.76Å; T14-I16 PolarHBondContact O-N 2.9Å; T14-N17 PolarHBondContact O-N 3.39Å; T14-S18 VanDerWaalsContact O-CB 3.28Å; T14-S18 WeakPolarHBondContact O-CB 3.48Å; T14-S18 PolarHBondContact O-N 3.36Å; T14-S18 PolarHBondContact O-OG 2.99Å
15L93Very high92.7Very high2 Ų260.6 Ų60.61%0.0130%0.295CS..Hα-helixtrans-58.5-51.8-177.5-167.680.2000111.2E11 Y12 N17 S18 I20 I24 V27 W37 V103 E104E11-L15 VanDerWaalsContact O-CB 3.32Å; E11-L15 WeakPolarHBondContact O-CB 3.45Å; E11-L15 PolarHBondContact O-N 2.73Å; Y12-L15 WeakPolarHBondContact O-CB 3.2Å; Y12-L15 PolarHBondContact O-N 3.14Å; Y12-L15 VanDerWaalsContact O-N 3.17Å; L15-N17 VanDerWaalsContact C-N 3.26Å; L15-N17 PolarHBondContact O-N 3.29Å; L15-S18 PolarHBondContact O-N 3.2Å; L15-S18 PolarHBondContact O-OG 3.41Å; L15-I20 HydrophobicContact CD1-CG2 3.47Å; L15-I20 VanDerWaalsContact CD1-CG2 3.47Å; L15-I20 HydrophobicContact CG-CG2 4Å; L15-I24 HydrophobicContact CD1-CG2 4.21Å; L15-I24 HydrophobicContact CD2-CG2 4.15Å; L15-I24 HydrophobicContact CG-CG2 4.21Å; L15-V27 HydrophobicContact CD2-CG1 4.21Å; L15-V27 HydrophobicContact CD2-CG2 3.96Å; L15-W37 HydrophobicContact CD2-CZ3 4.12Å; L15-V103 HydrophobicContact CD1-CG1 4.47Å; L15-V103 HydrophobicContact CD2-CG1 4.47Å; L15-E104 HydrophobicContact CD1-CB 4.3Å
16I91.1Very high92.8Very high63 Ų6363.5 Ų63.532%0.32331%0.31SS..Hα-helixtrans-69.7-22-176.868.7175.4000113.5Y12 E13 T14 K21Y12-I16 HydrophobicContact CD1-CD1 4.23Å; Y12-I16 HydrophobicContact CD1-CG2 4.4Å; Y12-I16 HydrophobicContact CE1-CD1 3.83Å; Y12-I16 HydrophobicContact CE1-CG2 4.02Å; Y12-I16 HydrophobicContact CE2-CG2 4.22Å; Y12-I16 WeakPolarHBondContact O-CG1 3.39Å; Y12-I16 PolarHBondContact O-N 3.26Å; E13-I16 WeakPolarHBondContact O-CG1 3.27Å; T14-I16 PolarHBondContact O-N 2.9Å; I16-K21 VanDerWaalsContact O-CD 3.28Å; I16-K21 WeakPolarHBondContact O-CD 3.15Å
17N90.5Very high92.9Very high124 Ų12457.7 Ų57.766%0.66329%0.29SS*.Hα-helixtrans-98.2-9.8-179.9-70.5-52.2000113.6E13 T14 L15E13-N17 WeakPolarHBondContact O-CB 3.41Å; E13-N17 PolarHBondContact O-N 3.47Å; E13-N17 PolarHBondContact O-ND2 3.08Å; T14-N17 PolarHBondContact O-N 3.39Å; L15-N17 VanDerWaalsContact C-N 3.26Å; L15-N17 PolarHBondContact O-N 3.29Å
18S89.9Confident92.9Very high23 Ų2357.9 Ų57.916%0.16130%0.299CS..SBendtrans-86.2170.9177.872.40000112.3T14 L15 I20 K21T14-S18 VanDerWaalsContact O-CB 3.28Å; T14-S18 WeakPolarHBondContact O-CB 3.48Å; T14-S18 PolarHBondContact O-N 3.36Å; T14-S18 PolarHBondContact O-OG 2.99Å; L15-S18 PolarHBondContact O-N 3.2Å; L15-S18 PolarHBondContact O-OG 3.41Å; S18-I20 PolarHBondContact O-N 3.41Å; S18-I20 WeakPolarHBondContact OG-CG2 3.44Å; S18-I20 PolarHBondContact OG-N 3.03Å; S18-K21 WeakPolarHBondContact O-CD 2.98Å; S18-K21 VanDerWaalsContact O-CG 3.24Å; S18-K21 WeakPolarHBondContact O-CG 3.47Å; S18-K21 PolarHBondContact O-N 2.96Å
19S88Confident92.9Very high95 Ų9562 Ų6266%0.66432%0.315SS*.G310 helixtrans-65.4-20.3174.754.60000113.3K21 N22S19-K21 PolarHBondContact O-N 3.29Å; S19-K21 VanDerWaalsContact O-N 3.1Å; S19-N22 PolarHBondContact O-N 3.49Å; S19-N22 VanDerWaalsContact O-N 3.15Å
20I88.6Confident92.7Very high13 Ų1362 Ų627%0.06732%0.319CS..G310 helixtrans-63.6-17.9-180-151170.8000112.8L15 S18 N22 V23 I24 E104 I107 Q108L15-I20 HydrophobicContact CD1-CG2 3.47Å; L15-I20 VanDerWaalsContact CD1-CG2 3.47Å; L15-I20 HydrophobicContact CG-CG2 4Å; S18-I20 PolarHBondContact O-N 3.41Å; S18-I20 WeakPolarHBondContact OG-CG2 3.44Å; S18-I20 PolarHBondContact OG-N 3.03Å; I20-N22 PolarHBondContact O-N 2.94Å; I20-N22 VanDerWaalsContact O-N 3.07Å; I20-V23 HydrophobicContact CG1-CB 4.46Å; I20-V23 WeakPolarHBondContact O-CA 3.37Å; I20-V23 WeakPolarHBondContact O-CB 3.26Å; I20-V23 PolarHBondContact O-N 3.38Å; I20-I24 HydrophobicContact CG2-CG2 4.22Å; I20-I24 PolarHBondContact O-N 3.22Å; I20-E104 HydrophobicContact CD1-CB 4.45Å; I20-E104 HydrophobicContact CD1-CG 3.59Å; I20-E104 HydrophobicContact CG2-CG 4.38Å; I20-I107 HydrophobicContact CD1-CB 3.76Å; I20-I107 HydrophobicContact CD1-CG2 3.66Å; I20-I107 HydrophobicContact CG1-CG2 4.1Å; I20-Q108 HydrophobicContact CD1-CG 3.89Å
21K83.8Confident92.2Very high96 Ų9663.5 Ų63.542%0.41733%0.328SS..G310 helixtrans-57.7-20.8174.275.5-171.9-178.8177.30113.4I16 S18 S19 V23 R25 L156I16-K21 VanDerWaalsContact O-CD 3.28Å; I16-K21 WeakPolarHBondContact O-CD 3.15Å; S18-K21 WeakPolarHBondContact O-CD 2.98Å; S18-K21 VanDerWaalsContact O-CG 3.24Å; S18-K21 WeakPolarHBondContact O-CG 3.47Å; S18-K21 PolarHBondContact O-N 2.96Å; S19-K21 PolarHBondContact O-N 3.29Å; S19-K21 VanDerWaalsContact O-N 3.1Å; K21-V23 VanDerWaalsContact C-N 3.28Å; K21-R25 WeakPolarHBondContact O-CG 3.26Å; K21-L156 WeakPolarHBondContact O-CD2 3.4Å
22N89.5Confident91.5Very high78 Ų7868.6 Ų68.642%0.41736%0.362SS..G310 helixtrans-69.6-30.1173.8-68.8-24.5000112.6S19 I20 R25S19-N22 PolarHBondContact O-N 3.49Å; S19-N22 VanDerWaalsContact O-N 3.15Å; I20-N22 PolarHBondContact O-N 2.94Å; I20-N22 VanDerWaalsContact O-N 3.07Å; N22-R25 PolarHBondContact O-NE 3.5Å; N22-R25 PolarHBondContact O-NH2 2.84Å
23V94.7Very high90.9Very high40 Ų4071 Ų7124%0.24238%0.378CS..THydrogen-bonded Turntrans-92.5-47-178.1178.70000111I20 K21 I41 V42 V111I20-V23 HydrophobicContact CG1-CB 4.46Å; I20-V23 WeakPolarHBondContact O-CA 3.37Å; I20-V23 WeakPolarHBondContact O-CB 3.26Å; I20-V23 PolarHBondContact O-N 3.38Å; K21-V23 VanDerWaalsContact C-N 3.28Å; V23-I41 CarbonylContact O-C 3.6Å; V23-I41 WeakPolarHBondContact O-CA 3.2Å; V23-V42 PolarHBondContact O-N 2.98Å; V23-V111 HydrophobicContact CG1-CG2 3.42Å; V23-V111 VanDerWaalsContact CG1-CG2 3.42Å
24I96.2Very high90.8Very high6 Ų666.1 Ų66.13%0.03136%0.356CS..EExtended strand (participates in β ladder)trans-109.3108.2175.9-168.4174.6000110.7L15 I20 V27 F40 I41 I55 I107L15-I24 HydrophobicContact CD1-CG2 4.21Å; L15-I24 HydrophobicContact CD2-CG2 4.15Å; L15-I24 HydrophobicContact CG-CG2 4.21Å; I20-I24 HydrophobicContact CG2-CG2 4.22Å; I20-I24 PolarHBondContact O-N 3.22Å; I24-V27 HydrophobicContact CD1-CG2 3.94Å; I24-V27 HydrophobicContact CG1-CG2 3.7Å; I24-V27 HydrophobicContact CG2-CG2 4.32Å; I24-F40 CarbonylContact C-O 3.56Å; I24-F40 WeakPolarHBondContact CA-O 3.49Å; I24-I41 HydrophobicContact CB-CD1 4Å; I24-I41 HydrophobicContact CD1-CD1 4.19Å; I24-I41 HydrophobicContact CG1-CD1 3.99Å; I24-I55 HydrophobicContact CD1-CD1 4.05Å; I24-I107 HydrophobicContact CB-CG2 4.19Å; I24-I107 HydrophobicContact CD1-CD1 3.68Å; I24-I107 HydrophobicContact CD1-CG1 4.01Å; I24-I107 HydrophobicContact CG2-CG2 4.17Å
25R95.2Very high90.8Very high50 Ų5064.2 Ų64.219%0.18934%0.343CS..EExtended strand (participates in β ladder)trans-107.6159.1-173.5-60.1-172-168-172.2-2.1112.4K21 N22 V27 G39 F40 V42 P154 L156K21-R25 WeakPolarHBondContact O-CG 3.26Å; N22-R25 PolarHBondContact O-NE 3.5Å; N22-R25 PolarHBondContact O-NH2 2.84Å; R25-V27 PolarHBondContact O-N 3.36Å; R25-G39 WeakPolarHBondContact O-CA 3.24Å; R25-F40 PolarHBondContact N-O 3.44Å; R25-F40 PolarHBondContact O-N 3.23Å; R25-V42 HydrophobicContact CG-CG2 4.17Å; R25-P154 HydrophobicContact CB-CG 3.83Å; R25-P154 WeakPolarHBondContact CD-O 3.2Å; R25-P154 PolarHBondContact NH1-O 3.06Å; R25-L156 HydrophobicContact CG-CD2 3.91Å
26N94.3Very high91Very high79 Ų7965.6 Ų65.642%0.42235%0.351SS..EExtended strand (participates in β ladder)trans48.245.7177.3-62.422.3000112.3T28 F40 N155N26-T28 PolarHBondContact O-N 2.76Å; N26-F40 HydrophobicContact CB-CD2 4.09Å; N26-F40 HydrophobicContact CB-CE2 4.44Å; N26-N155 PolarHBondContact OD1-O 3.18Å; N26-N155 VanDerWaalsContact OD1-O 3.13Å
27V95.1Very high91.4Very high14 Ų1462.6 Ų62.69%0.08534%0.336CS..EExtended strand (participates in β ladder)trans-68.1117.6177.5-1720000108.5Y12 L15 I24 R25 W37 T38Y12-V27 HydrophobicContact CD2-CG1 4.19Å; Y12-V27 HydrophobicContact CE2-CB 4.22Å; Y12-V27 HydrophobicContact CE2-CG1 3.84Å; Y12-V27 PolarHBondContact OH-O 2.85Å; L15-V27 HydrophobicContact CD2-CG1 4.21Å; L15-V27 HydrophobicContact CD2-CG2 3.96Å; I24-V27 HydrophobicContact CD1-CG2 3.94Å; I24-V27 HydrophobicContact CG1-CG2 3.7Å; I24-V27 HydrophobicContact CG2-CG2 4.32Å; R25-V27 PolarHBondContact O-N 3.36Å; V27-W37 HydrophobicContact CG1-CB 4.47Å; V27-W37 HydrophobicContact CG1-CE3 4.05Å; V27-T38 CarbonylContact C-O 3.55Å; V27-T38 VanDerWaalsContact CA-O 3.25Å; V27-T38 WeakPolarHBondContact CA-O 3.32Å
28T95Very high91.7Very high73 Ų7357.7 Ų57.745%0.44831%0.31SS..EExtended strand (participates in β ladder)trans-123.1166.717464.90000109.7N26 W37 T38N26-T28 PolarHBondContact O-N 2.76Å; T28-W37 CarbonylContact O-C 3.52Å; T28-W37 WeakPolarHBondContact O-CA 3.46Å; T28-T38 PolarHBondContact N-O 2.82Å; T28-T38 PolarHBondContact O-N 2.63Å; T28-T38 PolarHBondContact OG1-OG1 3.48Å
29Y95.5Very high92Very high87 Ų8756.7 Ų56.734%0.34130%0.303SS..EExtended strand (participates in β ladder)trans-135.2152.6177.854.4-96.5000111.4Y12 F34 T36 W37Y12-Y29 HydrophobicContact CD2-CD1 4.23Å; Y12-Y29 HydrophobicContact CE1-CE1 4.25Å; Y12-Y29 AromaticContact CE2-CD1 3.84Å; Y12-Y29 HydrophobicContact CE2-CD1 3.84Å; Y12-Y29 HydrophobicContact CE2-CE1 4.21Å; Y12-Y29 AromaticContact CZ-CE1 3.99Å; Y29-F34 AromaticContact CD1-CD2 3.88Å; Y29-F34 HydrophobicContact CD1-CD2 3.88Å; Y29-F34 HydrophobicContact CD1-CE1 4.27Å; Y29-F34 AromaticContact CD1-CE2 3.35Å; Y29-F34 HydrophobicContact CD1-CE2 3.35Å; Y29-F34 AromaticContact CD1-CZ 3.54Å; Y29-F34 HydrophobicContact CD1-CZ 3.54Å; Y29-F34 AromaticContact CD2-CD2 3.31Å; Y29-F34 HydrophobicContact CD2-CD2 3.31Å; Y29-F34 AromaticContact CD2-CE2 3.61Å; Y29-F34 HydrophobicContact CD2-CE2 3.61Å; Y29-F34 HydrophobicContact CD2-CG 4.06Å; Y29-F34 HydrophobicContact CD2-CZ 4.5Å; Y29-F34 AromaticContact CE1-CD2 3.96Å; Y29-F34 HydrophobicContact CE1-CD2 3.96Å; Y29-F34 AromaticContact CE1-CE2 3.16Å; Y29-F34 HydrophobicContact CE1-CE2 3.16Å; Y29-F34 AromaticContact CE1-CZ 3.59Å; Y29-F34 HydrophobicContact CE1-CZ 3.59Å; Y29-F34 AromaticContact CE2-CD2 3.38Å; Y29-F34 HydrophobicContact CE2-CD2 3.38Å; Y29-F34 AromaticContact CE2-CE2 3.42Å; Y29-F34 HydrophobicContact CE2-CE2 3.42Å; Y29-F34 VanDerWaalsContact CE2-CE2 3.42Å; Y29-F34 AromaticContact CG-CD2 3.57Å; Y29-F34 HydrophobicContact CG-CD2 3.57Å; Y29-F34 HydrophobicContact CG-CE1 4.49Å; Y29-F34 AromaticContact CG-CE2 3.57Å; Y29-F34 HydrophobicContact CG-CE2 3.57Å; Y29-F34 HydrophobicContact CG-CG 4.08Å; Y29-F34 HydrophobicContact CG-CZ 4.03Å; Y29-F34 AromaticContact CZ-CD2 3.72Å; Y29-F34 AromaticContact CZ-CE2 3.19Å; Y29-T36 CarbonylContact C-O 3.58Å; Y29-T36 WeakPolarHBondContact CA-O 3.38Å; Y29-W37 VanDerWaalsContact CB-CD1 3.49Å
30D90.9Very high92.5Very high82 Ų8254.2 Ų54.244%0.43928%0.28SS..  trans-79.6138.9176.1-65.7-16.4000111.3F34 T36D30-F34 PolarHBondContact O-N 3.24Å; D30-T36 PolarHBondContact N-O 3.34Å; D30-T36 VanDerWaalsContact OD2-CB 3.29Å; D30-T36 WeakPolarHBondContact OD2-CB 3.42Å; D30-T36 WeakPolarHBondContact OD2-CG2 3.49Å
31E85.6Confident92.9Very high168 Ų16853.6 Ų53.679%0.78528%0.277SS*.THydrogen-bonded Turntrans-86.6151.1168.4-68.4-167.4172.200111
32P81.2Confident93.6Very high120 Ų12049.6 Ų49.678%0.77926%0.261SS*.THydrogen-bonded Turncis-90.8-7.63.530.9-29.5000114.6
33N82.4Confident93.9Very high97 Ų9746.2 Ų46.252%0.51924%0.243SC..THydrogen-bonded Turntrans-99.6-8.3-159.6-66-14.4000115.4V5 L35V5-N33 WeakPolarHBondContact CG2-O 3.29Å; N33-L35 HydrophobicContact CB-CB 4.46Å; N33-L35 HydrophobicContact CB-CD1 4.22Å; N33-L35 HydrophobicContact CB-CG 4.05Å; N33-L35 WeakPolarHBondContact O-CG 3.41Å; N33-L35 PolarHBondContact O-N 3.34Å
34F92.1Very high93.9Very high12 Ų1250.2 Ų50.25%0.05326%0.263CS..SBendtrans62.810.3179.4-144.4-90.2000113.9V5 L8 K9 Y12 Y29 D30 W37V5-F34 HydrophobicContact CG1-CB 4.19Å; V5-F34 HydrophobicContact CG2-CB 4.49Å; L8-F34 HydrophobicContact CB-CD1 3.88Å; L8-F34 HydrophobicContact CB-CE1 4.25Å; K9-F34 HydrophobicContact CG-CD1 4.36Å; K9-F34 HydrophobicContact CG-CD2 4.39Å; K9-F34 HydrophobicContact CG-CE1 4.04Å; K9-F34 HydrophobicContact CG-CE2 4.02Å; K9-F34 HydrophobicContact CG-CZ 3.87Å; Y12-F34 HydrophobicContact CD1-CZ 4.21Å; Y12-F34 HydrophobicContact CD2-CE1 4.49Å; Y12-F34 HydrophobicContact CD2-CZ 4.26Å; Y12-F34 HydrophobicContact CG-CE1 4.23Å; Y12-F34 AromaticContact CG-CZ 3.87Å; Y12-F34 HydrophobicContact CG-CZ 3.87Å; Y29-F34 AromaticContact CD1-CD2 3.88Å; Y29-F34 HydrophobicContact CD1-CD2 3.88Å; Y29-F34 HydrophobicContact CD1-CE1 4.27Å; Y29-F34 AromaticContact CD1-CE2 3.35Å; Y29-F34 HydrophobicContact CD1-CE2 3.35Å; Y29-F34 AromaticContact CD1-CZ 3.54Å; Y29-F34 HydrophobicContact CD1-CZ 3.54Å; Y29-F34 AromaticContact CD2-CD2 3.31Å; Y29-F34 HydrophobicContact CD2-CD2 3.31Å; Y29-F34 AromaticContact CD2-CE2 3.61Å; Y29-F34 HydrophobicContact CD2-CE2 3.61Å; Y29-F34 HydrophobicContact CD2-CG 4.06Å; Y29-F34 HydrophobicContact CD2-CZ 4.5Å; Y29-F34 AromaticContact CE1-CD2 3.96Å; Y29-F34 HydrophobicContact CE1-CD2 3.96Å; Y29-F34 AromaticContact CE1-CE2 3.16Å; Y29-F34 HydrophobicContact CE1-CE2 3.16Å; Y29-F34 AromaticContact CE1-CZ 3.59Å; Y29-F34 HydrophobicContact CE1-CZ 3.59Å; Y29-F34 AromaticContact CE2-CD2 3.38Å; Y29-F34 HydrophobicContact CE2-CD2 3.38Å; Y29-F34 AromaticContact CE2-CE2 3.42Å; Y29-F34 HydrophobicContact CE2-CE2 3.42Å; Y29-F34 VanDerWaalsContact CE2-CE2 3.42Å; Y29-F34 AromaticContact CG-CD2 3.57Å; Y29-F34 HydrophobicContact CG-CD2 3.57Å; Y29-F34 HydrophobicContact CG-CE1 4.49Å; Y29-F34 AromaticContact CG-CE2 3.57Å; Y29-F34 HydrophobicContact CG-CE2 3.57Å; Y29-F34 HydrophobicContact CG-CG 4.08Å; Y29-F34 HydrophobicContact CG-CZ 4.03Å; Y29-F34 AromaticContact CZ-CD2 3.72Å; Y29-F34 AromaticContact CZ-CE2 3.19Å; D30-F34 PolarHBondContact O-N 3.24Å; F34-W37 HydrophobicContact CD1-CZ2 4.07Å; F34-W37 AromaticContact CD1-NE1 3.42Å; F34-W37 AromaticContact CE1-CE2 3.82Å; F34-W37 AromaticContact CE1-CZ2 3.62Å; F34-W37 HydrophobicContact CE1-CZ2 3.62Å; F34-W37 AromaticContact CE1-NE1 3.62Å; F34-W37 PolarHBondContact O-NE1 3.25Å
35L95.4Very high93.8Very high27 Ų2755.1 Ų55.114%0.14129%0.286CS..  trans-92.3-3.9-173.1-66.3-177.3000113.5L8 N33 T58 F59 V61L8-L35 HydrophobicContact CD1-CD2 3.69Å; N33-L35 HydrophobicContact CB-CB 4.46Å; N33-L35 HydrophobicContact CB-CD1 4.22Å; N33-L35 HydrophobicContact CB-CG 4.05Å; N33-L35 WeakPolarHBondContact O-CG 3.41Å; N33-L35 PolarHBondContact O-N 3.34Å; L35-T58 CarbonylContact O-C 3.51Å; L35-T58 WeakPolarHBondContact O-CA 3.28Å; L35-F59 HydrophobicContact CB-CB 4.47Å; L35-F59 HydrophobicContact CD2-CB 4.01Å; L35-F59 WeakPolarHBondContact O-CD2 3.45Å; L35-F59 PolarHBondContact O-N 3.18Å; L35-V61 HydrophobicContact CD1-CG1 3.92Å
36T97.2Very high93.9Very high30 Ų3055.8 Ų55.818%0.18430%0.297CS..EExtended strand (participates in β ladder)trans-126.4119.8173.1-55.40000107.3Y29 D30 E56 I57Y29-T36 CarbonylContact C-O 3.58Å; Y29-T36 WeakPolarHBondContact CA-O 3.38Å; D30-T36 PolarHBondContact N-O 3.34Å; D30-T36 VanDerWaalsContact OD2-CB 3.29Å; D30-T36 WeakPolarHBondContact OD2-CB 3.42Å; D30-T36 WeakPolarHBondContact OD2-CG2 3.49Å; T36-E56 HydrophobicContact CG2-CG 3.71Å; T36-I57 CarbonylContact C-O 3.53Å; T36-I57 WeakPolarHBondContact CA-O 3.23Å
37W97.8Very high94Very high1 Ų152.3 Ų52.30%0.00428%0.278CS..EExtended strand (participates in β ladder)trans-109.5146173.3-61.95000109.4L8 E11 Y12 L15 V27 T28 Y29 F34 E56 I57 F59 V103L8-W37 HydrophobicContact CB-CZ2 3.96Å; L8-W37 HydrophobicContact CD2-CH2 4.46Å; L8-W37 HydrophobicContact CD2-CZ2 3.95Å; L8-W37 WeakPolarHBondContact O-CZ2 3.44Å; E11-W37 HydrophobicContact CB-CH2 4.31Å; Y12-W37 HydrophobicContact CD2-CD2 4.46Å; Y12-W37 HydrophobicContact CD2-CE3 4.41Å; Y12-W37 HydrophobicContact CD2-CH2 4.26Å; Y12-W37 HydrophobicContact CD2-CZ2 4.29Å; Y12-W37 HydrophobicContact CD2-CZ3 4.3Å; Y12-W37 HydrophobicContact CG-CH2 4.47Å; L15-W37 HydrophobicContact CD2-CZ3 4.12Å; V27-W37 HydrophobicContact CG1-CB 4.47Å; V27-W37 HydrophobicContact CG1-CE3 4.05Å; T28-W37 CarbonylContact O-C 3.52Å; T28-W37 WeakPolarHBondContact O-CA 3.46Å; Y29-W37 VanDerWaalsContact CB-CD1 3.49Å; F34-W37 HydrophobicContact CD1-CZ2 4.07Å; F34-W37 AromaticContact CD1-NE1 3.42Å; F34-W37 AromaticContact CE1-CE2 3.82Å; F34-W37 AromaticContact CE1-CZ2 3.62Å; F34-W37 HydrophobicContact CE1-CZ2 3.62Å; F34-W37 AromaticContact CE1-NE1 3.62Å; F34-W37 PolarHBondContact O-NE1 3.25Å; W37-E56 CarbonylContact O-C 3.52Å; W37-E56 WeakPolarHBondContact O-CA 3.4Å; W37-I57 HydrophobicContact CB-CB 4.37Å; W37-I57 PolarHBondContact N-O 3.13Å; W37-I57 PolarHBondContact O-N 2.88Å; W37-F59 HydrophobicContact CB-CE2 4.26Å; W37-F59 AromaticContact CD1-CE2 3.73Å; W37-F59 AromaticContact CD2-CE2 3.62Å; W37-F59 HydrophobicContact CD2-CE2 3.62Å; W37-F59 AromaticContact CD2-CZ 3.97Å; W37-F59 HydrophobicContact CD2-CZ 3.97Å; W37-F59 AromaticContact CE2-CE2 3.68Å; W37-F59 HydrophobicContact CE3-CE2 4.24Å; W37-F59 HydrophobicContact CE3-CZ 4.13Å; W37-F59 AromaticContact CG-CE2 3.63Å; W37-F59 HydrophobicContact CG-CE2 3.63Å; W37-F59 HydrophobicContact CG-CZ 4.38Å; W37-F59 HydrophobicContact CZ2-CE2 4.31Å; W37-F59 HydrophobicContact CZ2-CZ 4.38Å; W37-F59 HydrophobicContact CZ3-CZ 4.42Å; W37-F59 AromaticContact NE1-CE2 3.73Å; W37-V103 HydrophobicContact CE3-CG1 4.23Å; W37-V103 HydrophobicContact CH2-CG2 4.15Å; W37-V103 HydrophobicContact CZ3-CB 4.15Å; W37-V103 HydrophobicContact CZ3-CG1 3.81Å; W37-V103 HydrophobicContact CZ3-CG2 3.95Å
38T97.2Very high94.2Very high21 Ų2151.8 Ų51.813%0.12928%0.275CS..EExtended strand (participates in β ladder)trans-125.3145.7168.771.10000109.5V27 T28 I55 E56V27-T38 CarbonylContact C-O 3.55Å; V27-T38 VanDerWaalsContact CA-O 3.25Å; V27-T38 WeakPolarHBondContact CA-O 3.32Å; T28-T38 PolarHBondContact N-O 2.82Å; T28-T38 PolarHBondContact O-N 2.63Å; T28-T38 PolarHBondContact OG1-OG1 3.48Å; T38-I55 WeakPolarHBondContact CA-O 3.36Å; T38-E56 HydrophobicContact CG2-CB 4.5Å; T38-E56 HydrophobicContact CG2-CG 4.38Å
39G96.6Very high94.3Very high1 Ų149.7 Ų49.71%0.0126%0.261CS..EExtended strand (participates in β ladder)trans-163.3171.9178.700000110.5R25 K54 I55R25-G39 WeakPolarHBondContact O-CA 3.24Å; G39-K54 CarbonylContact O-C 3.56Å; G39-K54 WeakPolarHBondContact O-CA 3.47Å; G39-I55 PolarHBondContact N-O 2.71Å; G39-I55 VanDerWaalsContact N-O 3.14Å; G39-I55 PolarHBondContact O-N 3.1Å
40F98.1Very high94.4Very high43 Ų4349.7 Ų49.719%0.18926%0.263CS..EExtended strand (participates in β ladder)trans-115.1120.8-178.2-68.3-94.3000110.3I24 R25 N26 A52 F53 K54 E151 P154I24-F40 CarbonylContact C-O 3.56Å; I24-F40 WeakPolarHBondContact CA-O 3.49Å; R25-F40 PolarHBondContact N-O 3.44Å; R25-F40 PolarHBondContact O-N 3.23Å; N26-F40 HydrophobicContact CB-CD2 4.09Å; N26-F40 HydrophobicContact CB-CE2 4.44Å; F40-A52 HydrophobicContact CB-CB 4.14Å; F40-A52 HydrophobicContact CD1-CB 4.13Å; F40-F53 CarbonylContact C-O 3.59Å; F40-F53 WeakPolarHBondContact CA-O 3.31Å; F40-K54 HydrophobicContact CD1-CB 3.97Å; F40-K54 HydrophobicContact CE1-CB 3.78Å; F40-K54 HydrophobicContact CE1-CD 4.36Å; F40-K54 HydrophobicContact CE1-CG 4.2Å; F40-K54 HydrophobicContact CZ-CB 4.37Å; F40-K54 HydrophobicContact CZ-CD 4.17Å; F40-K54 HydrophobicContact CZ-CG 4.29Å; F40-E151 HydrophobicContact CD1-CB 4.25Å; F40-E151 HydrophobicContact CD1-CG 4.46Å; F40-E151 HydrophobicContact CE1-CB 3.97Å; F40-E151 HydrophobicContact CE1-CG 3.95Å; F40-P154 HydrophobicContact CB-CG 3.89Å; F40-P154 HydrophobicContact CD2-CG 4.23Å; F40-P154 HydrophobicContact CG-CG 4.06Å
41I98Very high94.7Very high0 Ų045.9 Ų45.90%024%0.243CC..EExtended strand (participates in β ladder)trans-77.9125.7169-57-59.4000108.8V23 I24 L43 A52 F53 I55 I107 L110 L114V23-I41 CarbonylContact O-C 3.6Å; V23-I41 WeakPolarHBondContact O-CA 3.2Å; I24-I41 HydrophobicContact CB-CD1 4Å; I24-I41 HydrophobicContact CD1-CD1 4.19Å; I24-I41 HydrophobicContact CG1-CD1 3.99Å; I41-L43 HydrophobicContact CG2-CD2 3.88Å; I41-L43 HydrophobicContact CG2-CG 4.09Å; I41-A52 CarbonylContact O-C 3.54Å; I41-A52 VanDerWaalsContact O-CA 3.32Å; I41-A52 WeakPolarHBondContact O-CA 3.3Å; I41-F53 HydrophobicContact CB-CB 4.45Å; I41-F53 PolarHBondContact N-O 3.23Å; I41-F53 PolarHBondContact O-N 3.08Å; I41-I55 HydrophobicContact CD1-CD1 3.86Å; I41-I55 HydrophobicContact CD1-CG1 4.48Å; I41-I55 HydrophobicContact CG1-CD1 3.97Å; I41-I55 HydrophobicContact CG1-CG1 4.22Å; I41-I55 HydrophobicContact CG1-CG2 3.98Å; I41-I107 HydrophobicContact CD1-CD1 4.5Å; I41-I107 HydrophobicContact CD1-CG2 4.2Å; I41-L110 HydrophobicContact CD1-CD2 4.23Å; I41-L110 HydrophobicContact CG1-CD2 4.12Å; I41-L114 HydrophobicContact CG2-CD1 4.07Å
42V97.4Very high95.3Very high12 Ų1237.9 Ų37.97%0.07321%0.205CC..EExtended strand (participates in β ladder)trans-121.7117.3176.5-176.20000107.1V23 R25 A52 I153V23-V42 PolarHBondContact O-N 2.98Å; R25-V42 HydrophobicContact CG-CG2 4.17Å; V42-A52 HydrophobicContact CG2-CB 3.93Å; V42-I153 HydrophobicContact CG1-CD1 4.32Å; V42-I153 HydrophobicContact CG1-CG1 4.34Å; V42-I153 HydrophobicContact CG1-CG2 3.84Å; V42-I153 HydrophobicContact CG2-CG2 4.12Å
43L96.9Very high96.1Very high7 Ų732.2 Ų32.24%0.03717%0.168CC..  trans-102.3149.3177.7-59.5179.5000109.6I41 Y48 N49 V111 L114I41-L43 HydrophobicContact CG2-CD2 3.88Å; I41-L43 HydrophobicContact CG2-CG 4.09Å; L43-Y48 HydrophobicContact CD1-CD2 4.02Å; L43-Y48 HydrophobicContact CD1-CG 4.16Å; L43-N49 VanDerWaalsContact O-CA 3.23Å; L43-N49 WeakPolarHBondContact O-CA 3.33Å; L43-N49 VanDerWaalsContact O-CB 3.23Å; L43-N49 WeakPolarHBondContact O-CB 3.47Å; L43-V111 HydrophobicContact CD2-CG1 3.89Å; L43-V111 HydrophobicContact CD2-CG2 4.28Å; L43-L114 HydrophobicContact CD1-CB 3.91Å; L43-L114 HydrophobicContact CD1-CD1 3.85Å; L43-L114 HydrophobicContact CD1-CG 4.49Å
44D93.7Very high96.9Very high125 Ų12531.1 Ų31.167%0.66816%0.159SC*.SBendtrans-95-21.8178.451.9-4.9000112.5N49D44-N49 VanDerWaalsContact C-CB 3.41Å; D44-N49 VanDerWaalsContact O-CB 3.28Å; D44-N49 WeakPolarHBondContact O-CB 3.24Å; D44-N49 PolarHBondContact O-ND2 3.43Å
45E95Very high97.2Very high108 Ų10830.5 Ų30.551%0.50516%0.156SC..SBendtrans-98.1144-179.2-66.1-177-178.900114.2Y48 N49 H115E45-Y48 PolarHBondContact O-N 2.94Å; E45-N49 WeakPolarHBondContact O-CB 3.38Å; E45-N49 PolarHBondContact O-N 3.33Å; E45-N49 VanDerWaalsContact O-N 3.13Å; E45-H115 IonicContact OE2-ND1 3.94Å
46P96.4Very high97.3Very high65 Ų6531.3 Ų31.342%0.42216%0.159SC..THydrogen-bonded Turntrans-59152.7166.5-20.232.7000111.7N49P46-N49 WeakPolarHBondContact CD-ND2 3.49Å
47P97.6Very high97.4Very high5 Ų530.1 Ų30.13%0.03215%0.152CC..THydrogen-bonded Turncis-88.61.26.234.7-34.9000114.3F139 A142 E143 T146P47-F139 HydrophobicContact CB-CD1 4.3Å; P47-F139 WeakPolarHBondContact CB-O 3.46Å; P47-F139 HydrophobicContact CG-CD1 4.32Å; P47-A142 HydrophobicContact CB-CB 3.6Å; P47-A142 HydrophobicContact CG-CB 3.51Å; P47-E143 HydrophobicContact CB-CB 4.15Å; P47-E143 WeakPolarHBondContact O-CA 3.2Å; P47-T146 PolarHBondContact O-OG1 3.46Å
48Y98.3Very high97.3Very high4 Ų432.4 Ų32.42%0.01617%0.166CC..THydrogen-bonded Turntrans-100.3-3.7-167.1-57.7-57.4000114.5L43 E45 K50 F53 I76 Y77 H78 L114 A142L43-Y48 HydrophobicContact CD1-CD2 4.02Å; L43-Y48 HydrophobicContact CD1-CG 4.16Å; E45-Y48 PolarHBondContact O-N 2.94Å; Y48-K50 PolarHBondContact O-N 2.88Å; Y48-K50 VanDerWaalsContact O-N 3.13Å; Y48-F53 HydrophobicContact CD1-CE2 4.39Å; Y48-F53 AromaticContact CD1-CZ 3.91Å; Y48-F53 HydrophobicContact CD1-CZ 3.91Å; Y48-F53 HydrophobicContact CG-CE2 4.44Å; Y48-F53 HydrophobicContact CG-CZ 4.4Å; Y48-I76 HydrophobicContact CD1-CD1 4.01Å; Y48-I76 HydrophobicContact CD1-CG1 4.06Å; Y48-I76 HydrophobicContact CE1-CD1 4.02Å; Y48-I76 HydrophobicContact CE1-CG1 3.8Å; Y48-Y77 WeakPolarHBondContact CE1-O 3.32Å; Y48-Y77 PolarHBondContact OH-O 3.43Å; Y48-H78 AromaticContact CE2-CD2 3.87Å; Y48-H78 AromaticContact CZ-CD2 3.76Å; Y48-H78 PolarHBondContact OH-CD2 2.92Å; Y48-H78 VanDerWaalsContact OH-CD2 3.25Å; Y48-L114 VanDerWaalsContact CE2-O 3.29Å; Y48-L114 WeakPolarHBondContact CE2-O 3.24Å; Y48-A142 HydrophobicContact CE1-CB 4.14Å
49N97Very high97.3Very high29 Ų2931.7 Ų31.716%0.15516%0.161CC..THydrogen-bonded Turntrans-75.37.1-176.768.9-5000116.9L43 D44 E45 P46L43-N49 VanDerWaalsContact O-CA 3.23Å; L43-N49 WeakPolarHBondContact O-CA 3.33Å; L43-N49 VanDerWaalsContact O-CB 3.23Å; L43-N49 WeakPolarHBondContact O-CB 3.47Å; D44-N49 VanDerWaalsContact C-CB 3.41Å; D44-N49 VanDerWaalsContact O-CB 3.28Å; D44-N49 WeakPolarHBondContact O-CB 3.24Å; D44-N49 PolarHBondContact O-ND2 3.43Å; E45-N49 WeakPolarHBondContact O-CB 3.38Å; E45-N49 PolarHBondContact O-N 3.33Å; E45-N49 VanDerWaalsContact O-N 3.13Å; P46-N49 WeakPolarHBondContact CD-ND2 3.49Å
50K96.9Very high97.3Very high87 Ų8733.2 Ų33.238%0.37817%0.171SC..THydrogen-bonded Turntrans-97.44.9-178-54.5-53.5177.1-152.60114.1Y48 E143 T146 R147Y48-K50 PolarHBondContact O-N 2.88Å; Y48-K50 VanDerWaalsContact O-N 3.13Å; K50-E143 HydrophobicContact CG-CG 4Å; K50-T146 HydrophobicContact CB-CG2 4Å; K50-R147 HydrophobicContact CB-CG 3.89Å; K50-R147 HydrophobicContact CG-CG 4.26Å
51G97.3Very high97.1Very high2 Ų236.2 Ų36.22%0.02119%0.192CC..SBendtrans-167.5-166.3177.900000111.5E151G51-E151 CarbonylContact C-O 3.51Å; G51-E151 VanDerWaalsContact CA-O 3.31Å; G51-E151 WeakPolarHBondContact CA-O 3.43Å
52A98.2Very high97Very high0 Ų039.9 Ų39.90%021%0.21CC..EExtended strand (participates in β ladder)trans-124.9151.7175.900000111.3F40 I41 V42 E151 I153F40-A52 HydrophobicContact CB-CB 4.14Å; F40-A52 HydrophobicContact CD1-CB 4.13Å; I41-A52 CarbonylContact O-C 3.54Å; I41-A52 VanDerWaalsContact O-CA 3.32Å; I41-A52 WeakPolarHBondContact O-CA 3.3Å; V42-A52 HydrophobicContact CG2-CB 3.93Å; A52-E151 HydrophobicContact CB-CB 4.46Å; A52-E151 PolarHBondContact N-O 3.33Å; A52-E151 WeakPolarHBondContact O-CB 3.36Å; A52-E151 PolarHBondContact O-N 2.94Å; A52-I153 HydrophobicContact CB-CG1 4.47Å
53F98.7Very high96.9Very high0 Ų039.5 Ų39.50%021%0.207CC..EExtended strand (participates in β ladder)trans-117.2111.1-178-57.7-87.4000110F40 I41 Y48 I55 F72 T74 I76 T146 A150F40-F53 CarbonylContact C-O 3.59Å; F40-F53 WeakPolarHBondContact CA-O 3.31Å; I41-F53 HydrophobicContact CB-CB 4.45Å; I41-F53 PolarHBondContact N-O 3.23Å; I41-F53 PolarHBondContact O-N 3.08Å; Y48-F53 HydrophobicContact CD1-CE2 4.39Å; Y48-F53 AromaticContact CD1-CZ 3.91Å; Y48-F53 HydrophobicContact CD1-CZ 3.91Å; Y48-F53 HydrophobicContact CG-CE2 4.44Å; Y48-F53 HydrophobicContact CG-CZ 4.4Å; F53-I55 PolarHBondContact O-N 3.03Å; F53-F72 HydrophobicContact CB-CD1 3.92Å; F53-F72 HydrophobicContact CB-CE1 3.68Å; F53-F72 HydrophobicContact CG-CE1 4.24Å; F53-T74 HydrophobicContact CD1-CG2 3.97Å; F53-I76 HydrophobicContact CD1-CB 3.84Å; F53-I76 HydrophobicContact CD1-CD1 3.86Å; F53-I76 HydrophobicContact CD1-CG1 3.99Å; F53-I76 HydrophobicContact CD2-CD1 4.43Å; F53-I76 HydrophobicContact CE1-CB 3.75Å; F53-I76 HydrophobicContact CE1-CD1 3.73Å; F53-I76 HydrophobicContact CE1-CG1 3.57Å; F53-I76 HydrophobicContact CE2-CD1 4.34Å; F53-I76 HydrophobicContact CG-CD1 4.2Å; F53-I76 HydrophobicContact CZ-CD1 3.99Å; F53-I76 HydrophobicContact CZ-CG1 4.08Å; F53-T146 HydrophobicContact CE2-CG2 4.49Å; F53-T146 HydrophobicContact CZ-CG2 3.88Å; F53-A150 HydrophobicContact CE1-CB 4.06Å; F53-A150 HydrophobicContact CZ-CB 4.13Å
54K98.5Very high96.9Very high74 Ų7440 Ų4032%0.32221%0.211SC..EExtended strand (participates in β ladder)trans-67.7126.6174.6-170.8174.9-177.6176.40109.4G39 F40 K73 T74G39-K54 CarbonylContact O-C 3.56Å; G39-K54 WeakPolarHBondContact O-CA 3.47Å; F40-K54 HydrophobicContact CD1-CB 3.97Å; F40-K54 HydrophobicContact CE1-CB 3.78Å; F40-K54 HydrophobicContact CE1-CD 4.36Å; F40-K54 HydrophobicContact CE1-CG 4.2Å; F40-K54 HydrophobicContact CZ-CB 4.37Å; F40-K54 HydrophobicContact CZ-CD 4.17Å; F40-K54 HydrophobicContact CZ-CG 4.29Å; K54-K73 HydrophobicContact CB-CB 4.21Å; K54-K73 HydrophobicContact CD-CB 4.31Å; K54-K73 HydrophobicContact CG-CB 4.17Å; K54-K73 PolarHBondContact O-N 3.15Å; K54-T74 VanDerWaalsContact CB-OG1 3.3Å; K54-T74 WeakPolarHBondContact CB-OG1 3.21Å; K54-T74 PolarHBondContact N-OG1 3.48Å; K54-T74 PolarHBondContact O-N 3.19Å
55I98.5Very high97.1Very high0 Ų041.9 Ų41.90%021%0.213CC..EExtended strand (participates in β ladder)trans-116.9154.4170.964.1165.1000110.2I24 T38 G39 I41 F53 I57 V70 I71 F72 I107 L110I24-I55 HydrophobicContact CD1-CD1 4.05Å; T38-I55 WeakPolarHBondContact CA-O 3.36Å; G39-I55 PolarHBondContact N-O 2.71Å; G39-I55 VanDerWaalsContact N-O 3.14Å; G39-I55 PolarHBondContact O-N 3.1Å; I41-I55 HydrophobicContact CD1-CD1 3.86Å; I41-I55 HydrophobicContact CD1-CG1 4.48Å; I41-I55 HydrophobicContact CG1-CD1 3.97Å; I41-I55 HydrophobicContact CG1-CG1 4.22Å; I41-I55 HydrophobicContact CG1-CG2 3.98Å; F53-I55 PolarHBondContact O-N 3.03Å; I55-I57 HydrophobicContact CD1-CD1 4.15Å; I55-I57 HydrophobicContact CD1-CG1 4.17Å; I55-V70 HydrophobicContact CB-CG1 4.44Å; I55-V70 HydrophobicContact CD1-CG1 4.31Å; I55-I71 CarbonylContact C-O 3.2Å; I55-I71 VanDerWaalsContact CA-O 3.31Å; I55-I71 WeakPolarHBondContact CA-O 3.48Å; I55-F72 HydrophobicContact CG2-CD1 3.95Å; I55-F72 HydrophobicContact CG2-CD2 3.99Å; I55-F72 HydrophobicContact CG2-CE1 3.87Å; I55-F72 HydrophobicContact CG2-CE2 3.89Å; I55-F72 HydrophobicContact CG2-CG 4.01Å; I55-F72 HydrophobicContact CG2-CZ 3.83Å; I55-I107 HydrophobicContact CD1-CD1 3.86Å; I55-L110 HydrophobicContact CD1-CD2 4.15Å
56E98.1Very high97.2Very high43 Ų4341.8 Ų41.820%0.20121%0.211CC..EExtended strand (participates in β ladder)trans-120.2132.5169.8-178.3-179.485.400108.7T36 W37 T38 V70 I71 K73T36-E56 HydrophobicContact CG2-CG 3.71Å; W37-E56 CarbonylContact O-C 3.52Å; W37-E56 WeakPolarHBondContact O-CA 3.4Å; T38-E56 HydrophobicContact CG2-CB 4.5Å; T38-E56 HydrophobicContact CG2-CG 4.38Å; E56-V70 WeakPolarHBondContact O-CA 3.03Å; E56-I71 PolarHBondContact N-O 2.92Å; E56-I71 PolarHBondContact O-N 3.21Å; E56-K73 HydrophobicContact CB-CD 4.41Å; E56-K73 HydrophobicContact CB-CG 4.17Å; E56-K73 VanDerWaalsContact OE1-CE 3.23Å; E56-K73 WeakPolarHBondContact OE1-CE 3.2Å; E56-K73 IonicContact OE1-NZ 2.71Å; E56-K73 PolarHBondContact OE1-NZ 3.49Å; E56-K73 WeakPolarHBondContact OE2-CE 3.38Å; E56-K73 IonicContact OE2-NZ 3.03Å; E56-K73 PolarHBondContact OE2-NZ 3.38Å
57I98.2Very high97.3Very high5 Ų539.9 Ų39.93%0.02620%0.199CC..EExtended strand (participates in β ladder)trans-116.5115.7177.7-48.1177000107.6T36 W37 I55 F59 P68 K69 V70 V103 I107T36-I57 CarbonylContact C-O 3.53Å; T36-I57 WeakPolarHBondContact CA-O 3.23Å; W37-I57 HydrophobicContact CB-CB 4.37Å; W37-I57 PolarHBondContact N-O 3.13Å; W37-I57 PolarHBondContact O-N 2.88Å; I55-I57 HydrophobicContact CD1-CD1 4.15Å; I55-I57 HydrophobicContact CD1-CG1 4.17Å; I57-F59 HydrophobicContact CB-CE2 4.19Å; I57-F59 HydrophobicContact CB-CZ 4.19Å; I57-F59 HydrophobicContact CG2-CE1 3.87Å; I57-F59 HydrophobicContact CG2-CE2 3.77Å; I57-F59 HydrophobicContact CG2-CZ 3.42Å; I57-F59 VanDerWaalsContact CG2-CZ 3.42Å; I57-P68 HydrophobicContact CG2-CB 3.75Å; I57-P68 HydrophobicContact CG2-CG 4.45Å; I57-K69 CarbonylContact C-O 3.48Å; I57-K69 VanDerWaalsContact CA-O 3.31Å; I57-K69 WeakPolarHBondContact CA-O 3.39Å; I57-V70 HydrophobicContact CG1-CG2 4.31Å; I57-V70 HydrophobicContact CG2-CG2 4.25Å; I57-V103 HydrophobicContact CD1-CG1 4.13Å; I57-I107 HydrophobicContact CD1-CD1 3.95Å
58T97.4Very high97.3Very high50 Ų5039.9 Ų39.931%0.30720%0.199SC..EExtended strand (participates in β ladder)trans-107.3124178-48.80000110L35 P68 K69L35-T58 CarbonylContact O-C 3.51Å; L35-T58 WeakPolarHBondContact O-CA 3.28Å; T58-P68 CarbonylContact O-C 3.58Å; T58-P68 VanDerWaalsContact O-CA 3.31Å; T58-P68 WeakPolarHBondContact O-CA 3.23Å; T58-K69 PolarHBondContact N-O 2.87Å; T58-K69 PolarHBondContact O-N 2.77Å
59F97.4Very high97.3Very high5 Ų545.1 Ų45.12%0.02222%0.221CC..  trans-98.7130.4-179.9-58-83.4000110.4L8 L35 W37 I57 Y63 P68 V103L8-F59 HydrophobicContact CD1-CB 3.94Å; L8-F59 HydrophobicContact CD1-CD1 4.38Å; L8-F59 HydrophobicContact CD1-CD2 4.03Å; L8-F59 HydrophobicContact CD1-CG 3.85Å; L8-F59 HydrophobicContact CD2-CD1 3.47Å; L8-F59 VanDerWaalsContact CD2-CD1 3.47Å; L8-F59 HydrophobicContact CD2-CD2 3.96Å; L8-F59 HydrophobicContact CD2-CE1 3.47Å; L8-F59 VanDerWaalsContact CD2-CE1 3.47Å; L8-F59 HydrophobicContact CD2-CE2 3.98Å; L8-F59 HydrophobicContact CD2-CG 3.72Å; L8-F59 HydrophobicContact CD2-CZ 3.74Å; L8-F59 HydrophobicContact CG-CG 4.45Å; L35-F59 HydrophobicContact CB-CB 4.47Å; L35-F59 HydrophobicContact CD2-CB 4.01Å; L35-F59 WeakPolarHBondContact O-CD2 3.45Å; L35-F59 PolarHBondContact O-N 3.18Å; W37-F59 HydrophobicContact CB-CE2 4.26Å; W37-F59 AromaticContact CD1-CE2 3.73Å; W37-F59 AromaticContact CD2-CE2 3.62Å; W37-F59 HydrophobicContact CD2-CE2 3.62Å; W37-F59 AromaticContact CD2-CZ 3.97Å; W37-F59 HydrophobicContact CD2-CZ 3.97Å; W37-F59 AromaticContact CE2-CE2 3.68Å; W37-F59 HydrophobicContact CE3-CE2 4.24Å; W37-F59 HydrophobicContact CE3-CZ 4.13Å; W37-F59 AromaticContact CG-CE2 3.63Å; W37-F59 HydrophobicContact CG-CE2 3.63Å; W37-F59 HydrophobicContact CG-CZ 4.38Å; W37-F59 HydrophobicContact CZ2-CE2 4.31Å; W37-F59 HydrophobicContact CZ2-CZ 4.38Å; W37-F59 HydrophobicContact CZ3-CZ 4.42Å; W37-F59 AromaticContact NE1-CE2 3.73Å; I57-F59 HydrophobicContact CB-CE2 4.19Å; I57-F59 HydrophobicContact CB-CZ 4.19Å; I57-F59 HydrophobicContact CG2-CE1 3.87Å; I57-F59 HydrophobicContact CG2-CE2 3.77Å; I57-F59 HydrophobicContact CG2-CZ 3.42Å; I57-F59 VanDerWaalsContact CG2-CZ 3.42Å; F59-Y63 HydrophobicContact CB-CG 4.5Å; F59-Y63 HydrophobicContact CD1-CD1 4.41Å; F59-Y63 AromaticContact CD1-CD2 3.74Å; F59-Y63 HydrophobicContact CD1-CD2 3.74Å; F59-Y63 AromaticContact CD1-CE2 3.85Å; F59-Y63 HydrophobicContact CD1-CE2 3.85Å; F59-Y63 HydrophobicContact CD1-CG 4.04Å; F59-Y63 HydrophobicContact CE1-CD2 4.46Å; F59-Y63 HydrophobicContact CE1-CE2 4.12Å; F59-P68 HydrophobicContact CD1-CB 3.7Å; F59-P68 HydrophobicContact CE1-CB 3.78Å; F59-P68 HydrophobicContact CE1-CG 4.32Å; F59-V103 HydrophobicContact CE1-CG2 3.53Å; F59-V103 HydrophobicContact CZ-CG2 3.55Å
60P95.6Very high97.3Very high33 Ų3343.9 Ų43.921%0.21422%0.215CC..  trans-67.4157.1170.829.2-33.9000110.6E62 Y63 K66 P67P60-E62 PolarHBondContact O-N 3.29Å; P60-E62 VanDerWaalsContact O-N 3.14Å; P60-Y63 VanDerWaalsContact O-CB 3.29Å; P60-Y63 WeakPolarHBondContact O-CB 3.43Å; P60-Y63 PolarHBondContact O-N 3.32Å; P60-K66 HydrophobicContact CB-CB 4.21Å; P60-K66 HydrophobicContact CG-CB 3.54Å; P60-P67 VanDerWaalsContact CD-O 3.26Å; P60-P67 WeakPolarHBondContact CD-O 3.48Å; P60-P67 WeakPolarHBondContact CG-O 3.42Å
61V93.8Very high97.4Very high106 Ų10641 Ų4164%0.64220%0.204SC*.THydrogen-bonded Turntrans-62.2-22.9177.6-63.80000112.3L35 Y63L35-V61 HydrophobicContact CD1-CG1 3.92Å; V61-Y63 VanDerWaalsContact C-N 3.34Å
62E95.4Very high97.5Very high78 Ų7841.2 Ų41.236%0.36420%0.204SC..THydrogen-bonded Turntrans-85.93.8176.3-51.396.2131.700113.7P60 F65 K66P60-E62 PolarHBondContact O-N 3.29Å; P60-E62 VanDerWaalsContact O-N 3.14Å; E62-F65 WeakPolarHBondContact O-CA 3.22Å; E62-F65 VanDerWaalsContact O-CB 3.3Å; E62-F65 WeakPolarHBondContact O-CB 3.29Å; E62-F65 WeakPolarHBondContact O-CD2 3.27Å; E62-F65 PolarHBondContact O-N 3.14Å; E62-K66 HydrophobicContact CB-CB 4.48Å; E62-K66 HydrophobicContact CB-CD 4.18Å; E62-K66 HydrophobicContact CB-CG 4.23Å; E62-K66 HydrophobicContact CG-CD 4.4Å; E62-K66 IonicContact OE1-NZ 3.29Å; E62-K66 PolarHBondContact OE1-NZ 3.49Å
63Y96.9Very high97.5Very high4 Ų446 Ų462%0.01623%0.225CC..THydrogen-bonded Turntrans-56.1134.9175.5-174.8-92.2000111A4 R7 L8 E11 F59 P60 V61 W97A4-Y63 WeakPolarHBondContact CA-O 3.43Å; A4-Y63 VanDerWaalsContact CB-O 3.22Å; A4-Y63 WeakPolarHBondContact CB-O 3.26Å; R7-Y63 HydrophobicContact CG-CD1 4.28Å; R7-Y63 HydrophobicContact CG-CE1 3.81Å; L8-Y63 HydrophobicContact CD1-CD1 4.43Å; L8-Y63 HydrophobicContact CD2-CD1 3.68Å; L8-Y63 HydrophobicContact CD2-CE1 3.49Å; L8-Y63 VanDerWaalsContact CD2-CE1 3.49Å; L8-Y63 HydrophobicContact CD2-CG 4.44Å; L8-Y63 HydrophobicContact CG-CD1 3.86Å; L8-Y63 HydrophobicContact CG-CE1 4.04Å; E11-Y63 PolarHBondContact OE1-OH 3.14Å; E11-Y63 PolarHBondContact OE2-OH 3.46Å; E11-Y63 VanDerWaalsContact OE2-OH 3.1Å; F59-Y63 HydrophobicContact CB-CG 4.5Å; F59-Y63 HydrophobicContact CD1-CD1 4.41Å; F59-Y63 AromaticContact CD1-CD2 3.74Å; F59-Y63 HydrophobicContact CD1-CD2 3.74Å; F59-Y63 AromaticContact CD1-CE2 3.85Å; F59-Y63 HydrophobicContact CD1-CE2 3.85Å; F59-Y63 HydrophobicContact CD1-CG 4.04Å; F59-Y63 HydrophobicContact CE1-CD2 4.46Å; F59-Y63 HydrophobicContact CE1-CE2 4.12Å; P60-Y63 VanDerWaalsContact O-CB 3.29Å; P60-Y63 WeakPolarHBondContact O-CB 3.43Å; P60-Y63 PolarHBondContact O-N 3.32Å; V61-Y63 VanDerWaalsContact C-N 3.34Å; Y63-W97 HydrophobicContact CD2-CZ2 4.26Å; Y63-W97 AromaticContact CE2-CH2 3.86Å; Y63-W97 HydrophobicContact CE2-CH2 3.86Å; Y63-W97 AromaticContact CE2-CZ2 3.65Å; Y63-W97 HydrophobicContact CE2-CZ2 3.65Å
64P96.6Very high97.5Very high18 Ų1846.3 Ų46.312%0.11723%0.227CC..THydrogen-bonded Turncis-94.213.99.138.7-37000114.8R7 K66 W97 P99R7-P64 HydrophobicContact CG-CG 4.42Å; P64-K66 VanDerWaalsContact C-N 3.31Å; P64-W97 PolarHBondContact O-NE1 3.01Å; P64-P99 HydrophobicContact CB-CB 4.39Å; P64-P99 HydrophobicContact CG-CB 4.29Å; P64-P99 VanDerWaalsContact O-CA 3.27Å; P64-P99 WeakPolarHBondContact O-CA 3.43Å; P64-P99 WeakPolarHBondContact O-CB 3.36Å
65F96.9Very high97.4Very high164 Ų16449.1 Ų49.172%0.71924%0.235SC*.SBendtrans-72.5-25.9179.1-59.6-73.4000113.2E62 P99E62-F65 WeakPolarHBondContact O-CA 3.22Å; E62-F65 VanDerWaalsContact O-CB 3.3Å; E62-F65 WeakPolarHBondContact O-CB 3.29Å; E62-F65 WeakPolarHBondContact O-CD2 3.27Å; E62-F65 PolarHBondContact O-N 3.14Å; F65-P99 HydrophobicContact CD1-CG 4.2Å
66K97.8Very high97.4Very high105 Ų10549.5 Ų49.546%0.45724%0.237SC..SBendtrans-114.5146.3170.1-70.2-176.9-179.1170.10110.5P60 E62 P64P60-K66 HydrophobicContact CB-CB 4.21Å; P60-K66 HydrophobicContact CG-CB 3.54Å; E62-K66 HydrophobicContact CB-CB 4.48Å; E62-K66 HydrophobicContact CB-CD 4.18Å; E62-K66 HydrophobicContact CB-CG 4.23Å; E62-K66 HydrophobicContact CG-CD 4.4Å; E62-K66 IonicContact OE1-NZ 3.29Å; E62-K66 PolarHBondContact OE1-NZ 3.49Å; P64-K66 VanDerWaalsContact C-N 3.31Å
67P97.9Very high97.4Very high25 Ų2548.9 Ų48.916%0.16223%0.233CC..PPolyproline II helixtrans-67.5156.3-179.227.2-34.3000112.4P60 I92 P94 W97P60-P67 VanDerWaalsContact CD-O 3.26Å; P60-P67 WeakPolarHBondContact CD-O 3.48Å; P60-P67 WeakPolarHBondContact CG-O 3.42Å; P67-I92 HydrophobicContact CB-CB 4.24Å; P67-I92 VanDerWaalsContact CB-O 3.27Å; P67-I92 WeakPolarHBondContact CB-O 3.38Å; P67-I92 VanDerWaalsContact CG-O 3.29Å; P67-I92 WeakPolarHBondContact CG-O 3.34Å; P67-P94 HydrophobicContact CG-CG 4.28Å; P67-W97 HydrophobicContact CB-CB 4.04Å; P67-W97 HydrophobicContact CB-CD2 3.5Å; P67-W97 HydrophobicContact CB-CE3 3.59Å; P67-W97 HydrophobicContact CB-CG 3.69Å; P67-W97 HydrophobicContact CB-CZ3 4.27Å; P67-W97 HydrophobicContact CG-CB 4.19Å; P67-W97 HydrophobicContact CG-CD2 4.45Å; P67-W97 HydrophobicContact CG-CG 4.14Å
68P97.8Very high97.4Very high5 Ų548.7 Ų48.73%0.03223%0.232CC..PPolyproline II helixtrans-72.8158165.733-33.1000111I57 T58 F59 I92 W97 V106I57-P68 HydrophobicContact CG2-CB 3.75Å; I57-P68 HydrophobicContact CG2-CG 4.45Å; T58-P68 CarbonylContact O-C 3.58Å; T58-P68 VanDerWaalsContact O-CA 3.31Å; T58-P68 WeakPolarHBondContact O-CA 3.23Å; F59-P68 HydrophobicContact CD1-CB 3.7Å; F59-P68 HydrophobicContact CE1-CB 3.78Å; F59-P68 HydrophobicContact CE1-CG 4.32Å; P68-I92 HydrophobicContact CG-CG2 4.16Å; P68-W97 VanDerWaalsContact CD-CH2 3.46Å; P68-W97 HydrophobicContact CG-CH2 4.36Å; P68-W97 HydrophobicContact CG-CZ3 4.42Å; P68-V106 HydrophobicContact CG-CG2 4.42Å
69K97.8Very high97.4Very high114 Ų11446.3 Ų46.350%0.49622%0.218SC..EExtended strand (participates in β ladder)trans-97.5135.8165.1-171.8179.1-172.8-176.60109I57 T58 I71I57-K69 CarbonylContact C-O 3.48Å; I57-K69 VanDerWaalsContact CA-O 3.31Å; I57-K69 WeakPolarHBondContact CA-O 3.39Å; T58-K69 PolarHBondContact N-O 2.87Å; T58-K69 PolarHBondContact O-N 2.77Å; K69-I71 HydrophobicContact CD-CD1 4.02Å; K69-I71 HydrophobicContact CD-CG1 4.41Å; K69-I71 HydrophobicContact CG-CD1 4.44Å; K69-I71 HydrophobicContact CG-CG1 4.36Å
70V98.3Very high97.4Very high4 Ų446 Ų462%0.02422%0.217CC..EExtended strand (participates in β ladder)trans-116.9132.4173.8-176.90000108.9I55 E56 I57 I87 I92 V106I55-V70 HydrophobicContact CB-CG1 4.44Å; I55-V70 HydrophobicContact CD1-CG1 4.31Å; E56-V70 WeakPolarHBondContact O-CA 3.03Å; I57-V70 HydrophobicContact CG1-CG2 4.31Å; I57-V70 HydrophobicContact CG2-CG2 4.25Å; V70-I87 HydrophobicContact CB-CD1 3.65Å; V70-I87 HydrophobicContact CB-CG1 4.48Å; V70-I87 HydrophobicContact CG1-CD1 3.92Å; V70-I92 HydrophobicContact CB-CD1 4.38Å; V70-I92 HydrophobicContact CG2-CD1 4.25Å; V70-V106 HydrophobicContact CG2-CG1 3.98Å
71I98.3Very high97.5Very high27 Ų2744.5 Ų44.514%0.13821%0.206CC..EExtended strand (participates in β ladder)trans-132.3134.8176.7-68.3162.7000109.3I55 E56 K69 K73 G85I55-I71 CarbonylContact C-O 3.2Å; I55-I71 VanDerWaalsContact CA-O 3.31Å; I55-I71 WeakPolarHBondContact CA-O 3.48Å; E56-I71 PolarHBondContact N-O 2.92Å; E56-I71 PolarHBondContact O-N 3.21Å; K69-I71 HydrophobicContact CD-CD1 4.02Å; K69-I71 HydrophobicContact CD-CG1 4.41Å; K69-I71 HydrophobicContact CG-CD1 4.44Å; K69-I71 HydrophobicContact CG-CG1 4.36Å; I71-K73 HydrophobicContact CG2-CD 4.36Å; I71-G85 CarbonylContact C-O 3.52Å; I71-G85 WeakPolarHBondContact CA-O 3.31Å
72F98.6Very high97.7Very high5 Ų540.9 Ų40.92%0.02218%0.183CC..EExtended strand (participates in β ladder)trans-75.3125.3166.4-81.8-108.1000110.3F53 I55 I76 I81 G85 I87 L110 L114F53-F72 HydrophobicContact CB-CD1 3.92Å; F53-F72 HydrophobicContact CB-CE1 3.68Å; F53-F72 HydrophobicContact CG-CE1 4.24Å; I55-F72 HydrophobicContact CG2-CD1 3.95Å; I55-F72 HydrophobicContact CG2-CD2 3.99Å; I55-F72 HydrophobicContact CG2-CE1 3.87Å; I55-F72 HydrophobicContact CG2-CE2 3.89Å; I55-F72 HydrophobicContact CG2-CG 4.01Å; I55-F72 HydrophobicContact CG2-CZ 3.83Å; F72-I76 HydrophobicContact CD1-CB 4.5Å; F72-I76 HydrophobicContact CD1-CG2 3.98Å; F72-I76 HydrophobicContact CE1-CD1 4.1Å; F72-I76 HydrophobicContact CE1-CG2 4.41Å; F72-I76 HydrophobicContact CG-CG2 4.35Å; F72-I81 HydrophobicContact CB-CG2 4.34Å; F72-I81 HydrophobicContact CD1-CD1 4.4Å; F72-I81 HydrophobicContact CD2-CD1 3.82Å; F72-I81 HydrophobicContact CD2-CG2 4.28Å; F72-I81 HydrophobicContact CE1-CD1 4.16Å; F72-I81 HydrophobicContact CE2-CD1 3.56Å; F72-I81 HydrophobicContact CG-CD1 4.25Å; F72-I81 HydrophobicContact CG-CG2 4.35Å; F72-I81 HydrophobicContact CZ-CD1 3.74Å; F72-G85 PolarHBondContact N-O 3.5Å; F72-G85 WeakPolarHBondContact O-CA 3.37Å; F72-I87 HydrophobicContact CD2-CG2 3.66Å; F72-I87 HydrophobicContact CE2-CG2 3.86Å; F72-L110 HydrophobicContact CE2-CD1 3.68Å; F72-L110 HydrophobicContact CE2-CD2 4.11Å; F72-L110 HydrophobicContact CE2-CG 4.4Å; F72-L110 HydrophobicContact CZ-CD1 4.03Å; F72-L110 HydrophobicContact CZ-CD2 4.07Å; F72-L110 HydrophobicContact CZ-CG 4.37Å; F72-L114 HydrophobicContact CZ-CD1 4.15Å; F72-L114 HydrophobicContact CZ-CD2 4.17Å
73K98.4Very high97.7Very high100 Ų10043.6 Ų43.644%0.43520%0.196SC..SBendtrans-92.7-29.7171.5-58.9-62.6-179.61680111.3K54 E56 I71K54-K73 HydrophobicContact CB-CB 4.21Å; K54-K73 HydrophobicContact CD-CB 4.31Å; K54-K73 HydrophobicContact CG-CB 4.17Å; K54-K73 PolarHBondContact O-N 3.15Å; E56-K73 HydrophobicContact CB-CD 4.41Å; E56-K73 HydrophobicContact CB-CG 4.17Å; E56-K73 VanDerWaalsContact OE1-CE 3.23Å; E56-K73 WeakPolarHBondContact OE1-CE 3.2Å; E56-K73 IonicContact OE1-NZ 2.71Å; E56-K73 PolarHBondContact OE1-NZ 3.49Å; E56-K73 WeakPolarHBondContact OE2-CE 3.38Å; E56-K73 IonicContact OE2-NZ 3.03Å; E56-K73 PolarHBondContact OE2-NZ 3.38Å; I71-K73 HydrophobicContact CG2-CD 4.36Å
74T98.5Very high97.7Very high7 Ų751.2 Ų51.24%0.04323%0.229CC..SBendtrans-86.2134170.8-570000109.8F53 K54 Y149 E151F53-T74 HydrophobicContact CD1-CG2 3.97Å; K54-T74 VanDerWaalsContact CB-OG1 3.3Å; K54-T74 WeakPolarHBondContact CB-OG1 3.21Å; K54-T74 PolarHBondContact N-OG1 3.48Å; K54-T74 PolarHBondContact O-N 3.19Å; T74-Y149 WeakPolarHBondContact CG2-O 3.34Å; T74-E151 HydrophobicContact CG2-CG 4.08Å; T74-E151 WeakPolarHBondContact OG1-CG 3.48Å
75R98.1Very high97.8Very high133 Ų13350.6 Ų50.650%0.50223%0.227SC..  trans-64.6136.7178.1-61.7172.365.2-173.70.2110F145R75-F145 HydrophobicContact CB-CE1 3.8Å; R75-F145 HydrophobicContact CB-CZ 4.1Å
76I98.4Very high97.8Very high9 Ų947.1 Ų47.15%0.04621%0.213CC..  trans-135.6145.1178.7-171.2168.8000110.4Y48 F53 F72 H78 I81 L114Y48-I76 HydrophobicContact CD1-CD1 4.01Å; Y48-I76 HydrophobicContact CD1-CG1 4.06Å; Y48-I76 HydrophobicContact CE1-CD1 4.02Å; Y48-I76 HydrophobicContact CE1-CG1 3.8Å; F53-I76 HydrophobicContact CD1-CB 3.84Å; F53-I76 HydrophobicContact CD1-CD1 3.86Å; F53-I76 HydrophobicContact CD1-CG1 3.99Å; F53-I76 HydrophobicContact CD2-CD1 4.43Å; F53-I76 HydrophobicContact CE1-CB 3.75Å; F53-I76 HydrophobicContact CE1-CD1 3.73Å; F53-I76 HydrophobicContact CE1-CG1 3.57Å; F53-I76 HydrophobicContact CE2-CD1 4.34Å; F53-I76 HydrophobicContact CG-CD1 4.2Å; F53-I76 HydrophobicContact CZ-CD1 3.99Å; F53-I76 HydrophobicContact CZ-CG1 4.08Å; F72-I76 HydrophobicContact CD1-CB 4.5Å; F72-I76 HydrophobicContact CD1-CG2 3.98Å; F72-I76 HydrophobicContact CE1-CD1 4.1Å; F72-I76 HydrophobicContact CE1-CG2 4.41Å; F72-I76 HydrophobicContact CG-CG2 4.35Å; I76-H78 HydrophobicContact CD1-CB 4.45Å; I76-H78 HydrophobicContact CG1-CB 4.21Å; I76-H78 HydrophobicContact CG2-CB 4.43Å; I76-H78 PolarHBondContact O-N 3.28Å; I76-I81 HydrophobicContact CD1-CD1 4.32Å; I76-I81 HydrophobicContact CG2-CB 3.92Å; I76-I81 HydrophobicContact CG2-CD1 3.6Å; I76-I81 HydrophobicContact CG2-CG1 4.32Å; I76-I81 HydrophobicContact CG2-CG2 3.69Å; I76-L114 HydrophobicContact CD1-CD2 3.67Å
77Y98.2Very high97.7Very high30 Ų3043.3 Ų43.312%0.11820%0.197CC..  trans-95.187.7176.1-166.3-85.3000108.7Y48 L127 E130 F138 N141 A142 F145Y48-Y77 WeakPolarHBondContact CE1-O 3.32Å; Y48-Y77 PolarHBondContact OH-O 3.43Å; Y77-L127 HydrophobicContact CD1-CD1 3.9Å; Y77-L127 HydrophobicContact CD1-CD2 4.24Å; Y77-L127 HydrophobicContact CD2-CD1 4.27Å; Y77-L127 HydrophobicContact CD2-CD2 4.37Å; Y77-L127 HydrophobicContact CE1-CD1 4.01Å; Y77-L127 HydrophobicContact CE1-CD2 3.5Å; Y77-L127 VanDerWaalsContact CE1-CD2 3.5Å; Y77-L127 HydrophobicContact CE1-CG 4.32Å; Y77-L127 HydrophobicContact CE2-CD1 4.36Å; Y77-L127 HydrophobicContact CE2-CD2 3.64Å; Y77-L127 HydrophobicContact CG-CD1 4.06Å; Y77-L127 WeakPolarHBondContact OH-CD2 3.41Å; Y77-E130 PolarHBondContact OH-OE1 2.97Å; Y77-F138 HydrophobicContact CD1-CD2 4.32Å; Y77-F138 AromaticContact CD1-CE2 3.84Å; Y77-F138 HydrophobicContact CD1-CE2 3.84Å; Y77-F138 HydrophobicContact CD1-CZ 4.24Å; Y77-F138 AromaticContact CE1-CD2 3.84Å; Y77-F138 HydrophobicContact CE1-CD2 3.84Å; Y77-F138 AromaticContact CE1-CE2 3.76Å; Y77-F138 HydrophobicContact CE1-CE2 3.76Å; Y77-N141 HydrophobicContact CE1-CB 4.06Å; Y77-A142 HydrophobicContact CD1-CB 3.83Å; Y77-A142 HydrophobicContact CG-CB 4.4Å; Y77-F145 HydrophobicContact CD2-CB 4.33Å; Y77-F145 AromaticContact CD2-CD2 3.88Å; Y77-F145 HydrophobicContact CD2-CD2 3.88Å; Y77-F145 HydrophobicContact CD2-CE2 4.41Å; Y77-F145 HydrophobicContact CD2-CG 4.13Å; Y77-F145 HydrophobicContact CG-CB 4.36Å; Y77-F145 HydrophobicContact CG-CG 4.39Å
78H98Very high97.2Very high0 Ų044.4 Ų44.40%021%0.205CC..  trans-145.5137.4-174.6-167.1-84.4000111.3Y48 I76 N80 I81 M113 L114Y48-H78 AromaticContact CE2-CD2 3.87Å; Y48-H78 AromaticContact CZ-CD2 3.76Å; Y48-H78 PolarHBondContact OH-CD2 2.92Å; Y48-H78 VanDerWaalsContact OH-CD2 3.25Å; I76-H78 HydrophobicContact CD1-CB 4.45Å; I76-H78 HydrophobicContact CG1-CB 4.21Å; I76-H78 HydrophobicContact CG2-CB 4.43Å; I76-H78 PolarHBondContact O-N 3.28Å; H78-N80 VanDerWaalsContact C-N 3.32Å; H78-N80 PolarHBondContact CE1-OD1 3.35Å; H78-N80 VanDerWaalsContact CE1-OD1 3.24Å; H78-N80 PolarHBondContact ND1-N 3.36Å; H78-N80 VanDerWaalsContact ND1-N 3.14Å; H78-N80 PolarHBondContact O-N 3.02Å; H78-I81 HydrophobicContact CB-CB 4.29Å; H78-I81 HydrophobicContact CB-CD1 4.13Å; H78-I81 HydrophobicContact CB-CG1 4.16Å; H78-I81 PolarHBondContact O-N 3.43Å; H78-I81 VanDerWaalsContact O-O 3.09Å; H78-M113 PolarHBondContact CE1-O 3.32Å; H78-M113 PolarHBondContact CE1-SD 2.95Å; H78-M113 PolarHBondContact NE2-O 2.78Å; H78-M113 VanDerWaalsContact NE2-O 3.1Å; H78-L114 WeakPolarHBondContact NE2-CA 3.33Å
79P97.4Very high97Very high0 Ų044.5 Ų44.50%021%0.205CC..THydrogen-bonded Turntrans-60.1-36.2-177.7-26.135.1000114.7I81 P117 A122 L123 R124 L127 A128 F138P79-I81 VanDerWaalsContact C-N 3.34Å; P79-I81 PolarHBondContact O-N 3.19Å; P79-P117 HydrophobicContact CB-CB 4.34Å; P79-P117 HydrophobicContact CG-CB 3.84Å; P79-P117 HydrophobicContact CG-CG 4.31Å; P79-A122 HydrophobicContact CB-CB 4.08Å; P79-A122 CarbonylContact O-C 3.6Å; P79-A122 WeakPolarHBondContact O-CA 3.44Å; P79-L123 PolarHBondContact O-N 3.49Å; P79-R124 PolarHBondContact O-N 2.82Å; P79-L127 HydrophobicContact CB-CB 4.28Å; P79-L127 HydrophobicContact CG-CB 4.02Å; P79-A128 HydrophobicContact CB-CB 4.16Å; P79-F138 HydrophobicContact CG-CE2 4.02Å; P79-F138 HydrophobicContact CG-CZ 4.24Å
80N97.2Very high96.8Very high0 Ų041 Ų410%019%0.194CC..THydrogen-bonded Turntrans-89.48.6-177.3-56.397.8000114.9H78 C88 M113 P117 E118 H121 A122 L123H78-N80 VanDerWaalsContact C-N 3.32Å; H78-N80 PolarHBondContact CE1-OD1 3.35Å; H78-N80 VanDerWaalsContact CE1-OD1 3.24Å; H78-N80 PolarHBondContact ND1-N 3.36Å; H78-N80 VanDerWaalsContact ND1-N 3.14Å; H78-N80 PolarHBondContact O-N 3.02Å; N80-C88 PolarHBondContact O-N 3.34Å; N80-M113 HydrophobicContact CB-CE 4.47Å; N80-M113 HydrophobicContact CB-CG 4.24Å; N80-M113 HydrophobicContact CB-SD 3.56Å; N80-M113 VanDerWaalsContact CB-SD 3.56Å; N80-P117 WeakPolarHBondContact OD1-CA 3.32Å; N80-E118 PolarHBondContact ND2-O 3.11Å; N80-E118 PolarHBondContact OD1-N 2.83Å; N80-H121 VanDerWaalsContact ND2-C 3.25Å; N80-H121 PolarHBondContact ND2-O 3.25Å; N80-A122 PolarHBondContact ND2-N 2.86Å; N80-L123 WeakPolarHBondContact O-CD1 3.02Å
81I97.9Very high96.6Very high0 Ų043 Ų430%020%0.204CC..BIsolated β-bridgetrans-129.2120.9-179.5-51.3178.9000108.8F72 I76 H78 P79 Q86 I87 L114 R124F72-I81 HydrophobicContact CB-CG2 4.34Å; F72-I81 HydrophobicContact CD1-CD1 4.4Å; F72-I81 HydrophobicContact CD2-CD1 3.82Å; F72-I81 HydrophobicContact CD2-CG2 4.28Å; F72-I81 HydrophobicContact CE1-CD1 4.16Å; F72-I81 HydrophobicContact CE2-CD1 3.56Å; F72-I81 HydrophobicContact CG-CD1 4.25Å; F72-I81 HydrophobicContact CG-CG2 4.35Å; F72-I81 HydrophobicContact CZ-CD1 3.74Å; I76-I81 HydrophobicContact CD1-CD1 4.32Å; I76-I81 HydrophobicContact CG2-CB 3.92Å; I76-I81 HydrophobicContact CG2-CD1 3.6Å; I76-I81 HydrophobicContact CG2-CG1 4.32Å; I76-I81 HydrophobicContact CG2-CG2 3.69Å; H78-I81 HydrophobicContact CB-CB 4.29Å; H78-I81 HydrophobicContact CB-CD1 4.13Å; H78-I81 HydrophobicContact CB-CG1 4.16Å; H78-I81 PolarHBondContact O-N 3.43Å; H78-I81 VanDerWaalsContact O-O 3.09Å; P79-I81 VanDerWaalsContact C-N 3.34Å; P79-I81 PolarHBondContact O-N 3.19Å; I81-Q86 VanDerWaalsContact CA-O 3.3Å; I81-Q86 WeakPolarHBondContact CA-O 3.4Å; I81-I87 HydrophobicContact CD1-CG2 4.28Å; I81-I87 HydrophobicContact CG1-CG2 3.92Å; I81-I87 HydrophobicContact CG2-CG2 4.24Å; I81-L114 HydrophobicContact CD1-CD2 3.72Å; I81-R124 WeakPolarHBondContact O-CD 3.45Å
82D97.2Very high96.5Very high30 Ų3042.7 Ų42.716%0.1620%0.202CC..  trans-75.5173.2179.582.5-2.2000112.3K84 G85 Q86 L123D82-K84 PolarHBondContact O-N 3.27Å; D82-K84 VanDerWaalsContact O-N 3.13Å; D82-K84 VanDerWaalsContact OD1-CA 3.26Å; D82-K84 WeakPolarHBondContact OD1-CA 3.37Å; D82-K84 WeakPolarHBondContact OD1-CB 3.4Å; D82-K84 PolarHBondContact OD1-N 2.91Å; D82-G85 PolarHBondContact O-N 2.93Å; D82-G85 PolarHBondContact OD1-N 3.42Å; D82-Q86 PolarHBondContact N-O 2.96Å; D82-Q86 WeakPolarHBondContact OD1-CB 3.31Å; D82-Q86 PolarHBondContact OD1-N 3.44Å; D82-Q86 WeakPolarHBondContact OD2-CG 3.26Å; D82-Q86 PolarHBondContact OD2-OE1 3Å; D82-L123 HydrophobicContact CB-CB 4.18Å; D82-L123 HydrophobicContact CB-CD1 4.24Å
83E96.5Very high96.3Very high136 Ų13645.5 Ų45.564%0.63622%0.217SC*.THydrogen-bonded Turntrans-65.7-15.5179.8-62.682.1-178.700113.8R124E83-R124 IonicContact OE1-CZ 3.14Å; E83-R124 IonicContact OE1-NE 2.66Å; E83-R124 PolarHBondContact OE1-NE 3.48Å; E83-R124 IonicContact OE1-NH2 3.77Å
84K97Very high96.2Very high163 Ų16345.6 Ų45.671%0.70923%0.229SC*.THydrogen-bonded Turntrans-930.9175.3-60.5176.9-176.9171.80112.1D82 Q86D82-K84 PolarHBondContact O-N 3.27Å; D82-K84 VanDerWaalsContact O-N 3.13Å; D82-K84 VanDerWaalsContact OD1-CA 3.26Å; D82-K84 WeakPolarHBondContact OD1-CA 3.37Å; D82-K84 WeakPolarHBondContact OD1-CB 3.4Å; D82-K84 PolarHBondContact OD1-N 2.91Å; K84-Q86 VanDerWaalsContact C-N 3.33Å; K84-Q86 HydrophobicContact CB-CG 4.31Å
85G97.7Very high96.1Very high6 Ų653 Ų536%0.06226%0.263CS..  trans77.413.4-178.900000114.6I71 F72 D82I71-G85 CarbonylContact C-O 3.52Å; I71-G85 WeakPolarHBondContact CA-O 3.31Å; F72-G85 PolarHBondContact N-O 3.5Å; F72-G85 WeakPolarHBondContact O-CA 3.37Å; D82-G85 PolarHBondContact O-N 2.93Å; D82-G85 PolarHBondContact OD1-N 3.42Å
86Q97.7Very high96Very high91 Ų9150.7 Ų50.743%0.42526%0.26SS..BIsolated β-bridgetrans-70142.6172.6-54.4-173-6.100109.5I81 D82 K84 L123I81-Q86 VanDerWaalsContact CA-O 3.3Å; I81-Q86 WeakPolarHBondContact CA-O 3.4Å; D82-Q86 PolarHBondContact N-O 2.96Å; D82-Q86 WeakPolarHBondContact OD1-CB 3.31Å; D82-Q86 PolarHBondContact OD1-N 3.44Å; D82-Q86 WeakPolarHBondContact OD2-CG 3.26Å; D82-Q86 PolarHBondContact OD2-OE1 3Å; K84-Q86 VanDerWaalsContact C-N 3.33Å; K84-Q86 HydrophobicContact CB-CG 4.31Å; Q86-L123 VanDerWaalsContact O-CD1 3.24Å; Q86-L123 WeakPolarHBondContact O-CD1 3.23Å
87I95.3Very high96Very high24 Ų2451.1 Ų51.112%0.12326%0.261CS..BIsolated β-bridgetrans-119.5143.4-179.573.1176.5000110.4V70 F72 I81 L89 I92 L110V70-I87 HydrophobicContact CB-CD1 3.65Å; V70-I87 HydrophobicContact CB-CG1 4.48Å; V70-I87 HydrophobicContact CG1-CD1 3.92Å; F72-I87 HydrophobicContact CD2-CG2 3.66Å; F72-I87 HydrophobicContact CE2-CG2 3.86Å; I81-I87 HydrophobicContact CD1-CG2 4.28Å; I81-I87 HydrophobicContact CG1-CG2 3.92Å; I81-I87 HydrophobicContact CG2-CG2 4.24Å; I87-L89 HydrophobicContact CD1-CB 3.74Å; I87-L89 HydrophobicContact CD1-CD2 4.1Å; I87-L89 HydrophobicContact CG1-CB 4.07Å; I87-I92 HydrophobicContact CD1-CD1 4.09Å; I87-I92 HydrophobicContact CG1-CD1 4.26Å; I87-L110 HydrophobicContact CD1-CD1 3.93Å
88C87.5Confident96Very high48 Ų4855.7 Ų55.732%0.32428%0.282SS..  trans-97.3101.4159.7-164.30000107.4N80 L123N80-C88 PolarHBondContact O-N 3.34Å; C88-L123 HydrophobicContact CB-CD1 4.47Å; C88-L123 HydrophobicContact CB-CD2 4.19Å; C88-L123 HydrophobicContact CB-CG 4.29Å
89L93.1Very high95.9Very high8 Ų858.2 Ų58.24%0.04230%0.298CS..  trans-122.2112.2179.1-176.371.7000109.1I87 I91 I92 V106 A109 L110 M113I87-L89 HydrophobicContact CD1-CB 3.74Å; I87-L89 HydrophobicContact CD1-CD2 4.1Å; I87-L89 HydrophobicContact CG1-CB 4.07Å; L89-I91 HydrophobicContact CD2-CG2 3.73Å; L89-I91 HydrophobicContact CG-CG2 3.91Å; L89-I91 PolarHBondContact O-N 2.97Å; L89-I91 VanDerWaalsContact O-N 3.09Å; L89-I92 HydrophobicContact CB-CD1 4.18Å; L89-I92 HydrophobicContact CB-CG1 3.96Å; L89-I92 HydrophobicContact CD2-CG1 4.42Å; L89-I92 HydrophobicContact CG-CG1 4.49Å; L89-I92 WeakPolarHBondContact O-CG1 3.3Å; L89-I92 PolarHBondContact O-N 3.13Å; L89-I92 VanDerWaalsContact O-N 3.11Å; L89-V106 HydrophobicContact CD2-CG1 4.18Å; L89-A109 HydrophobicContact CD1-CB 4.2Å; L89-A109 HydrophobicContact CD2-CB 4.43Å; L89-L110 HydrophobicContact CD2-CB 4.29Å; L89-M113 HydrophobicContact CD1-CB 4.15Å; L89-M113 HydrophobicContact CD1-CE 4.11Å
90P92.9Very high95.9Very high41 Ų4161.9 Ų61.927%0.26633%0.328SS..G310 helixtrans-54.6-34.7-171.5-30.935.9000114.8I92 N93 N96P90-I92 VanDerWaalsContact C-N 3.26Å; P90-I92 PolarHBondContact O-N 3.47Å; P90-N93 WeakPolarHBondContact O-CB 3.35Å; P90-N93 PolarHBondContact O-N 3.05Å; P90-N96 VanDerWaalsContact O-CB 3.24Å; P90-N96 WeakPolarHBondContact O-CB 3.43Å; P90-N96 PolarHBondContact O-ND2 3.13Å; P90-N96 VanDerWaalsContact O-ND2 3.14Å
91I95.7Very high96Very high45 Ų4562.7 Ų62.723%0.23133%0.334CS..G310 helixtrans-66-24.6-176.8-157.5177.5000113.6L89 T101 H105 V106 A109L89-I91 HydrophobicContact CD2-CG2 3.73Å; L89-I91 HydrophobicContact CG-CG2 3.91Å; L89-I91 PolarHBondContact O-N 2.97Å; L89-I91 VanDerWaalsContact O-N 3.09Å; I91-T101 HydrophobicContact CD1-CG2 3.8Å; I91-T101 HydrophobicContact CG1-CG2 4.03Å; I91-H105 HydrophobicContact CD1-CB 4.02Å; I91-V106 HydrophobicContact CG2-CG2 4.3Å; I91-A109 HydrophobicContact CB-CB 4.3Å; I91-A109 HydrophobicContact CD1-CB 4.22Å; I91-A109 HydrophobicContact CG2-CB 3.85Å
92I95.9Very high95.9Very high21 Ų2166.8 Ų66.811%0.10835%0.351CS..G310 helixtrans-103.32.6178.462.2170.5000112.8P67 P68 V70 I87 L89 P90 W97 V106P67-I92 HydrophobicContact CB-CB 4.24Å; P67-I92 VanDerWaalsContact CB-O 3.27Å; P67-I92 WeakPolarHBondContact CB-O 3.38Å; P67-I92 VanDerWaalsContact CG-O 3.29Å; P67-I92 WeakPolarHBondContact CG-O 3.34Å; P68-I92 HydrophobicContact CG-CG2 4.16Å; V70-I92 HydrophobicContact CB-CD1 4.38Å; V70-I92 HydrophobicContact CG2-CD1 4.25Å; I87-I92 HydrophobicContact CD1-CD1 4.09Å; I87-I92 HydrophobicContact CG1-CD1 4.26Å; L89-I92 HydrophobicContact CB-CD1 4.18Å; L89-I92 HydrophobicContact CB-CG1 3.96Å; L89-I92 HydrophobicContact CD2-CG1 4.42Å; L89-I92 HydrophobicContact CG-CG1 4.49Å; L89-I92 WeakPolarHBondContact O-CG1 3.3Å; L89-I92 PolarHBondContact O-N 3.13Å; L89-I92 VanDerWaalsContact O-N 3.11Å; P90-I92 VanDerWaalsContact C-N 3.26Å; P90-I92 PolarHBondContact O-N 3.47Å; I92-W97 HydrophobicContact CG2-CZ3 4.41Å; I92-V106 HydrophobicContact CG2-CB 4.47Å; I92-V106 HydrophobicContact CG2-CG1 3.73Å; I92-V106 HydrophobicContact CG2-CG2 3.86Å
93N94.6Very high95.9Very high63 Ų6365.4 Ų65.434%0.33734%0.344SS..SBendtrans-63.7130170.3-177.8-26.6000108.9P90 E95 N96 W97P90-N93 WeakPolarHBondContact O-CB 3.35Å; P90-N93 PolarHBondContact O-N 3.05Å; N93-E95 PolarHBondContact O-N 2.88Å; N93-E95 VanDerWaalsContact O-N 3.07Å; N93-E95 PolarHBondContact OD1-N 2.97Å; N93-N96 HydrophobicContact CB-CB 4.44Å; N93-N96 PolarHBondContact O-N 2.86Å; N93-W97 PolarHBondContact O-N 2.77Å
94P96Very high95.8Very high103 Ų10360.9 Ų60.967%0.66932%0.323SS*.THydrogen-bonded Turntrans-47.9-33.5176.4-30.836.2000115.5P67P67-P94 HydrophobicContact CG-CG 4.28Å
95E95.9Very high95.8Very high162 Ų16256.5 Ų56.576%0.75731%0.305SS*.THydrogen-bonded Turntrans-71.4-32.8179.3-63.7-18017000112.8N93N93-E95 PolarHBondContact O-N 2.88Å; N93-E95 VanDerWaalsContact O-N 3.07Å; N93-E95 PolarHBondContact OD1-N 2.97Å
96N96.4Very high95.8Very high85 Ų8556.3 Ų56.346%0.45530%0.303SS..THydrogen-bonded Turntrans-95.7-20.2-177.8-67-28.7000112.9P90 N93 K98P90-N96 VanDerWaalsContact O-CB 3.24Å; P90-N96 WeakPolarHBondContact O-CB 3.43Å; P90-N96 PolarHBondContact O-ND2 3.13Å; P90-N96 VanDerWaalsContact O-ND2 3.14Å; N93-N96 HydrophobicContact CB-CB 4.44Å; N93-N96 PolarHBondContact O-N 2.86Å; N96-K98 PolarHBondContact O-N 3.07Å
97W97.9Very high95.8Very high17 Ų1752 Ų526%0.06428%0.282CS..  trans-59.1133.7-173.5179.7-105.1000112.2Y63 P64 P67 P68 I92 N93 T101 V106Y63-W97 HydrophobicContact CD2-CZ2 4.26Å; Y63-W97 AromaticContact CE2-CH2 3.86Å; Y63-W97 HydrophobicContact CE2-CH2 3.86Å; Y63-W97 AromaticContact CE2-CZ2 3.65Å; Y63-W97 HydrophobicContact CE2-CZ2 3.65Å; P64-W97 PolarHBondContact O-NE1 3.01Å; P67-W97 HydrophobicContact CB-CB 4.04Å; P67-W97 HydrophobicContact CB-CD2 3.5Å; P67-W97 HydrophobicContact CB-CE3 3.59Å; P67-W97 HydrophobicContact CB-CG 3.69Å; P67-W97 HydrophobicContact CB-CZ3 4.27Å; P67-W97 HydrophobicContact CG-CB 4.19Å; P67-W97 HydrophobicContact CG-CD2 4.45Å; P67-W97 HydrophobicContact CG-CG 4.14Å; P68-W97 VanDerWaalsContact CD-CH2 3.46Å; P68-W97 HydrophobicContact CG-CH2 4.36Å; P68-W97 HydrophobicContact CG-CZ3 4.42Å; I92-W97 HydrophobicContact CG2-CZ3 4.41Å; N93-W97 PolarHBondContact O-N 2.77Å; W97-T101 HydrophobicContact CE3-CG2 4.24Å; W97-T101 HydrophobicContact CH2-CG2 3.91Å; W97-T101 HydrophobicContact CZ3-CG2 3.53Å; W97-V106 HydrophobicContact CZ3-CG2 4.08Å
98K97.9Very high95.8Very high126 Ų12655.4 Ų55.455%0.54830%0.298SS..  trans-120.9133.6173.1-55-59.6172.2-161.40108.7N96 A100 T101N96-K98 PolarHBondContact O-N 3.07Å; K98-A100 PolarHBondContact O-N 3.19Å; K98-T101 WeakPolarHBondContact O-CB 3.41Å; K98-T101 PolarHBondContact O-N 3.11Å; K98-T101 PolarHBondContact O-OG1 2.83Å; K98-T101 VanDerWaalsContact O-OG1 3.11Å
99P97.1Very high96.2Very high53 Ų5354.5 Ų54.534%0.34429%0.294SS..THydrogen-bonded Turntrans-61-13.9178.1-25.334.5000115.7R7 P64 F65R7-P99 PolarHBondContact NH1-O 2.97Å; R7-P99 VanDerWaalsContact NH1-O 3.08Å; R7-P99 PolarHBondContact NH2-O 2.88Å; P64-P99 HydrophobicContact CB-CB 4.39Å; P64-P99 HydrophobicContact CG-CB 4.29Å; P64-P99 VanDerWaalsContact O-CA 3.27Å; P64-P99 WeakPolarHBondContact O-CA 3.43Å; P64-P99 WeakPolarHBondContact O-CB 3.36Å; F65-P99 HydrophobicContact CD1-CG 4.2Å
100A97.4Very high96.4Very high77 Ų7754.1 Ų54.164%0.63629%0.292SS*.THydrogen-bonded Turntrans-78.6-18.5172.600000113.1K98K98-A100 PolarHBondContact O-N 3.19Å
101T97.9Very high96.6Very high18 Ų1853.4 Ų53.411%0.1129%0.286CS..  trans-62138174.2-56.80000109.7R7 I91 W97 K98 H105 V106R7-T101 PolarHBondContact NH2-O 3.09Å; R7-T101 VanDerWaalsContact NH2-O 3.11Å; I91-T101 HydrophobicContact CD1-CG2 3.8Å; I91-T101 HydrophobicContact CG1-CG2 4.03Å; W97-T101 HydrophobicContact CE3-CG2 4.24Å; W97-T101 HydrophobicContact CH2-CG2 3.91Å; W97-T101 HydrophobicContact CZ3-CG2 3.53Å; K98-T101 WeakPolarHBondContact O-CB 3.41Å; K98-T101 PolarHBondContact O-N 3.11Å; K98-T101 PolarHBondContact O-OG1 2.83Å; K98-T101 VanDerWaalsContact O-OG1 3.11Å; T101-H105 HydrophobicContact CG2-CB 4.07Å; T101-V106 HydrophobicContact CG2-CG2 4.15Å
102K96.3Very high96.6Very high85 Ų8554 Ų5437%0.3730%0.299SS..  trans-112.1160.4179.9-60176.8-175.8173.70109.3E11 E104 H105 V106E11-K102 VanDerWaalsContact OE2-CA 3.25Å; E11-K102 WeakPolarHBondContact OE2-CA 3.31Å; K102-E104 PolarHBondContact O-N 3.41Å; K102-H105 PolarHBondContact N-ND1 2.88Å; K102-H105 WeakPolarHBondContact O-CB 3.46Å; K102-H105 PolarHBondContact O-N 3.17Å; K102-V106 PolarHBondContact O-N 3.05Å
103V96.5Very high96.6Very high2 Ų253.1 Ų53.11%0.01229%0.294CS..Hα-helixtrans-53.4-40.4173176.90000110.8E11 L15 W37 I57 F59 H105 V106 I107E11-V103 WeakPolarHBondContact OE2-CG2 3.41Å; E11-V103 PolarHBondContact OE2-N 3.44Å; L15-V103 HydrophobicContact CD1-CG1 4.47Å; L15-V103 HydrophobicContact CD2-CG1 4.47Å; W37-V103 HydrophobicContact CE3-CG1 4.23Å; W37-V103 HydrophobicContact CH2-CG2 4.15Å; W37-V103 HydrophobicContact CZ3-CB 4.15Å; W37-V103 HydrophobicContact CZ3-CG1 3.81Å; W37-V103 HydrophobicContact CZ3-CG2 3.95Å; I57-V103 HydrophobicContact CD1-CG1 4.13Å; F59-V103 HydrophobicContact CE1-CG2 3.53Å; F59-V103 HydrophobicContact CZ-CG2 3.55Å; V103-H105 VanDerWaalsContact C-N 3.33Å; V103-H105 PolarHBondContact O-N 3.11Å; V103-V106 WeakPolarHBondContact O-CA 3.37Å; V103-V106 WeakPolarHBondContact O-CB 3.24Å; V103-V106 PolarHBondContact O-N 3.42Å; V103-I107 HydrophobicContact CG1-CG1 4.25Å; V103-I107 WeakPolarHBondContact O-CG1 3.02Å; V103-I107 PolarHBondContact O-N 2.92Å
104E96.1Very high96.7Very high41 Ų4150.2 Ų50.219%0.19228%0.278CS..Hα-helixtrans-55.4-45.7176-170-177.3176.200112.6L15 I20 K102 V106 I107 Q108L15-E104 HydrophobicContact CD1-CB 4.3Å; I20-E104 HydrophobicContact CD1-CB 4.45Å; I20-E104 HydrophobicContact CD1-CG 3.59Å; I20-E104 HydrophobicContact CG2-CG 4.38Å; K102-E104 PolarHBondContact O-N 3.41Å; E104-V106 VanDerWaalsContact C-N 3.3Å; E104-V106 PolarHBondContact O-N 3.46Å; E104-I107 PolarHBondContact O-N 2.91Å; E104-Q108 VanDerWaalsContact O-CG 3.32Å; E104-Q108 WeakPolarHBondContact O-CG 3.36Å; E104-Q108 PolarHBondContact O-N 3.25Å
105H96.5Very high96.6Very high71 Ų7148.4 Ų48.433%0.32926%0.261SS..Hα-helixtrans-65.1-35.7177-51.9148.3000111.7I91 T101 K102 V103 Q108 A109I91-H105 HydrophobicContact CD1-CB 4.02Å; T101-H105 HydrophobicContact CG2-CB 4.07Å; K102-H105 PolarHBondContact N-ND1 2.88Å; K102-H105 WeakPolarHBondContact O-CB 3.46Å; K102-H105 PolarHBondContact O-N 3.17Å; V103-H105 VanDerWaalsContact C-N 3.33Å; V103-H105 PolarHBondContact O-N 3.11Å; H105-Q108 PolarHBondContact O-N 3.18Å; H105-A109 WeakPolarHBondContact O-CB 3.39Å; H105-A109 PolarHBondContact O-N 3.06Å
106V97.5Very high96.5Very high2 Ų243.5 Ų43.51%0.01225%0.248CC..Hα-helixtrans-64.4-43.8175.21780000110.6P68 V70 L89 I91 I92 W97 T101 K102 V103 E104 A109 L110P68-V106 HydrophobicContact CG-CG2 4.42Å; V70-V106 HydrophobicContact CG2-CG1 3.98Å; L89-V106 HydrophobicContact CD2-CG1 4.18Å; I91-V106 HydrophobicContact CG2-CG2 4.3Å; I92-V106 HydrophobicContact CG2-CB 4.47Å; I92-V106 HydrophobicContact CG2-CG1 3.73Å; I92-V106 HydrophobicContact CG2-CG2 3.86Å; W97-V106 HydrophobicContact CZ3-CG2 4.08Å; T101-V106 HydrophobicContact CG2-CG2 4.15Å; K102-V106 PolarHBondContact O-N 3.05Å; V103-V106 WeakPolarHBondContact O-CA 3.37Å; V103-V106 WeakPolarHBondContact O-CB 3.24Å; V103-V106 PolarHBondContact O-N 3.42Å; E104-V106 VanDerWaalsContact C-N 3.3Å; E104-V106 PolarHBondContact O-N 3.46Å; V106-A109 PolarHBondContact O-N 3.29Å; V106-L110 WeakPolarHBondContact O-CB 3.37Å; V106-L110 PolarHBondContact O-N 3.1Å
107I97.3Very high96.3Very high0 Ų040.2 Ų40.20%023%0.232CC..Hα-helixtrans-65.3-42.3176.6-60.9-49.6000111.2I20 I24 I41 I55 I57 V103 E104 A109 L110 V111I20-I107 HydrophobicContact CD1-CB 3.76Å; I20-I107 HydrophobicContact CD1-CG2 3.66Å; I20-I107 HydrophobicContact CG1-CG2 4.1Å; I24-I107 HydrophobicContact CB-CG2 4.19Å; I24-I107 HydrophobicContact CD1-CD1 3.68Å; I24-I107 HydrophobicContact CD1-CG1 4.01Å; I24-I107 HydrophobicContact CG2-CG2 4.17Å; I41-I107 HydrophobicContact CD1-CD1 4.5Å; I41-I107 HydrophobicContact CD1-CG2 4.2Å; I55-I107 HydrophobicContact CD1-CD1 3.86Å; I57-I107 HydrophobicContact CD1-CD1 3.95Å; V103-I107 HydrophobicContact CG1-CG1 4.25Å; V103-I107 WeakPolarHBondContact O-CG1 3.02Å; V103-I107 PolarHBondContact O-N 2.92Å; E104-I107 PolarHBondContact O-N 2.91Å; I107-A109 PolarHBondContact O-N 3.29Å; I107-L110 WeakPolarHBondContact O-CB 3.28Å; I107-L110 PolarHBondContact O-N 3.15Å; I107-V111 HydrophobicContact CG2-CG2 4.41Å; I107-V111 WeakPolarHBondContact O-CG2 3.25Å; I107-V111 PolarHBondContact O-N 2.83Å
108Q96.2Very high96Very high95 Ų9542.4 Ų42.444%0.44424%0.242SC..Hα-helixtrans-60-46.2175.8-73.2168.1-15.900111.9I20 E104 H105 L110 V111 A112I20-Q108 HydrophobicContact CD1-CG 3.89Å; E104-Q108 VanDerWaalsContact O-CG 3.32Å; E104-Q108 WeakPolarHBondContact O-CG 3.36Å; E104-Q108 PolarHBondContact O-N 3.25Å; H105-Q108 PolarHBondContact O-N 3.18Å; Q108-L110 VanDerWaalsContact C-N 3.33Å; Q108-L110 PolarHBondContact O-N 2.85Å; Q108-V111 PolarHBondContact O-N 2.78Å; Q108-A112 PolarHBondContact O-N 2.88Å
109A96.1Very high95.4Very high29 Ų2939.4 Ų39.424%0.2424%0.235CC..Hα-helixtrans-64.2-38.9176.700000112L89 I91 H105 V106 I107 A112 M113L89-A109 HydrophobicContact CD1-CB 4.2Å; L89-A109 HydrophobicContact CD2-CB 4.43Å; I91-A109 HydrophobicContact CB-CB 4.3Å; I91-A109 HydrophobicContact CD1-CB 4.22Å; I91-A109 HydrophobicContact CG2-CB 3.85Å; H105-A109 WeakPolarHBondContact O-CB 3.39Å; H105-A109 PolarHBondContact O-N 3.06Å; V106-A109 PolarHBondContact O-N 3.29Å; I107-A109 PolarHBondContact O-N 3.29Å; A109-A112 PolarHBondContact O-N 3.42Å; A109-M113 WeakPolarHBondContact O-CB 3.38Å; A109-M113 PolarHBondContact O-N 2.84Å
110L96.9Very high94.9Very high1 Ų145.1 Ų45.11%0.00526%0.256CS..Hα-helixtrans-60.4-47.3175.318069.9000111.3I41 I55 F72 I87 L89 V106 I107 Q108 M113 L114I41-L110 HydrophobicContact CD1-CD2 4.23Å; I41-L110 HydrophobicContact CG1-CD2 4.12Å; I55-L110 HydrophobicContact CD1-CD2 4.15Å; F72-L110 HydrophobicContact CE2-CD1 3.68Å; F72-L110 HydrophobicContact CE2-CD2 4.11Å; F72-L110 HydrophobicContact CE2-CG 4.4Å; F72-L110 HydrophobicContact CZ-CD1 4.03Å; F72-L110 HydrophobicContact CZ-CD2 4.07Å; F72-L110 HydrophobicContact CZ-CG 4.37Å; I87-L110 HydrophobicContact CD1-CD1 3.93Å; L89-L110 HydrophobicContact CD2-CB 4.29Å; V106-L110 WeakPolarHBondContact O-CB 3.37Å; V106-L110 PolarHBondContact O-N 3.1Å; I107-L110 WeakPolarHBondContact O-CB 3.28Å; I107-L110 PolarHBondContact O-N 3.15Å; Q108-L110 VanDerWaalsContact C-N 3.33Å; Q108-L110 PolarHBondContact O-N 2.85Å; L110-M113 HydrophobicContact CD1-CE 3.64Å; L110-M113 PolarHBondContact O-N 2.91Å; L110-L114 HydrophobicContact CG-CD1 4.34Å; L110-L114 VanDerWaalsContact O-CG 3.31Å; L110-L114 WeakPolarHBondContact O-CG 3.28Å; L110-L114 PolarHBondContact O-N 2.87Å
111V96.3Very high94.4Very high25 Ų2546 Ų4615%0.15225%0.247CC..Hα-helixtrans-62.8-43.5178.8173.50000111.4V23 L43 I107 Q108 M113 L114 H115V23-V111 HydrophobicContact CG1-CG2 3.42Å; V23-V111 VanDerWaalsContact CG1-CG2 3.42Å; L43-V111 HydrophobicContact CD2-CG1 3.89Å; L43-V111 HydrophobicContact CD2-CG2 4.28Å; I107-V111 HydrophobicContact CG2-CG2 4.41Å; I107-V111 WeakPolarHBondContact O-CG2 3.25Å; I107-V111 PolarHBondContact O-N 2.83Å; Q108-V111 PolarHBondContact O-N 2.78Å; V111-M113 VanDerWaalsContact C-N 3.33Å; V111-M113 PolarHBondContact O-N 3.24Å; V111-L114 PolarHBondContact O-N 2.76Å; V111-H115 PolarHBondContact O-N 2.84Å; V111-H115 VanDerWaalsContact O-N 3.08Å
112A95.6Very high94.1Very high59 Ų5946.5 Ų46.549%0.48825%0.253SS..Hα-helixtrans-58.8-45.2176.700000111.6Q108 A109 L114 H115 A116Q108-A112 PolarHBondContact O-N 2.88Å; A109-A112 PolarHBondContact O-N 3.42Å; A112-L114 PolarHBondContact O-N 3.37Å; A112-H115 PolarHBondContact O-N 2.83Å; A112-A116 PolarHBondContact O-N 2.87Å
113M95.3Very high94.1Very high2 Ų246.2 Ų46.21%0.0126%0.255CS..Hα-helixtrans-65.8-35.3176.8176.8-90.4-69.600112.5H78 N80 L89 A109 L110 V111 H115 A116H78-M113 PolarHBondContact CE1-O 3.32Å; H78-M113 PolarHBondContact CE1-SD 2.95Å; H78-M113 PolarHBondContact NE2-O 2.78Å; H78-M113 VanDerWaalsContact NE2-O 3.1Å; N80-M113 HydrophobicContact CB-CE 4.47Å; N80-M113 HydrophobicContact CB-CG 4.24Å; N80-M113 HydrophobicContact CB-SD 3.56Å; N80-M113 VanDerWaalsContact CB-SD 3.56Å; L89-M113 HydrophobicContact CD1-CB 4.15Å; L89-M113 HydrophobicContact CD1-CE 4.11Å; A109-M113 WeakPolarHBondContact O-CB 3.38Å; A109-M113 PolarHBondContact O-N 2.84Å; L110-M113 HydrophobicContact CD1-CE 3.64Å; L110-M113 PolarHBondContact O-N 2.91Å; V111-M113 VanDerWaalsContact C-N 3.33Å; V111-M113 PolarHBondContact O-N 3.24Å; M113-H115 VanDerWaalsContact C-N 3.3Å; M113-H115 PolarHBondContact O-N 2.87Å; M113-A116 CarbonylContact O-C 3.52Å; M113-A116 PolarHBondContact O-N 3.44Å
114L96.7Very high94.2Very high2 Ų247.5 Ų47.51%0.0126%0.26CS..Hα-helixtrans-65.2-31.2174.2-70.6173.5000113.1I41 L43 Y48 F72 I76 H78 I81 L110 V111 A112I41-L114 HydrophobicContact CG2-CD1 4.07Å; L43-L114 HydrophobicContact CD1-CB 3.91Å; L43-L114 HydrophobicContact CD1-CD1 3.85Å; L43-L114 HydrophobicContact CD1-CG 4.49Å; Y48-L114 VanDerWaalsContact CE2-O 3.29Å; Y48-L114 WeakPolarHBondContact CE2-O 3.24Å; F72-L114 HydrophobicContact CZ-CD1 4.15Å; F72-L114 HydrophobicContact CZ-CD2 4.17Å; I76-L114 HydrophobicContact CD1-CD2 3.67Å; H78-L114 WeakPolarHBondContact NE2-CA 3.33Å; I81-L114 HydrophobicContact CD1-CD2 3.72Å; L110-L114 HydrophobicContact CG-CD1 4.34Å; L110-L114 VanDerWaalsContact O-CG 3.31Å; L110-L114 WeakPolarHBondContact O-CG 3.28Å; L110-L114 PolarHBondContact O-N 2.87Å; V111-L114 PolarHBondContact O-N 2.76Å; A112-L114 PolarHBondContact O-N 3.37Å
115H94.9Very high94.1Very high64 Ų6450 Ų5030%0.29628%0.282SS..Hα-helixtrans-85-31.4177.2-67.9-175.5000112.3E45 V111 A112 M113E45-H115 IonicContact OE2-ND1 3.94Å; V111-H115 PolarHBondContact O-N 2.84Å; V111-H115 VanDerWaalsContact O-N 3.08Å; A112-H115 PolarHBondContact O-N 2.83Å; M113-H115 VanDerWaalsContact C-N 3.3Å; M113-H115 PolarHBondContact O-N 2.87Å
116A93.6Very high94.1Very high60 Ų6050.4 Ų50.450%0.49629%0.287SS..SBendtrans-128.487.4-179.700000110.5A112 M113 E118A112-A116 PolarHBondContact O-N 2.87Å; M113-A116 CarbonylContact O-C 3.52Å; M113-A116 PolarHBondContact O-N 3.44Å; A116-E118 PolarHBondContact O-N 2.98Å
117P93.2Very high94.1Very high16 Ų1650.4 Ų50.410%0.10429%0.286CS..  trans-53130.9177.2-25.731.7000112.9P79 N80 V119 Y131P79-P117 HydrophobicContact CB-CB 4.34Å; P79-P117 HydrophobicContact CG-CB 3.84Å; P79-P117 HydrophobicContact CG-CG 4.31Å; N80-P117 WeakPolarHBondContact OD1-CA 3.32Å; P117-V119 PolarHBondContact O-N 2.84Å; P117-Y131 HydrophobicContact CB-CE1 4.4Å; P117-Y131 HydrophobicContact CG-CD2 4.11Å; P117-Y131 HydrophobicContact CG-CE1 4.33Å; P117-Y131 HydrophobicContact CG-CE2 3.78Å
118E89.8Confident94.1Very high63 Ų6350.8 Ų50.829%0.29429%0.29SS..  trans-87.187.9177.9-64.9179-168.100109.6N80 A116 E120 H121 A122N80-E118 PolarHBondContact ND2-O 3.11Å; N80-E118 PolarHBondContact OD1-N 2.83Å; A116-E118 PolarHBondContact O-N 2.98Å; E118-E120 PolarHBondContact O-N 2.73Å; E118-E120 VanDerWaalsContact O-N 3.14Å; E118-H121 HydrophobicContact CB-CB 4.36Å; E118-H121 CarbonylContact O-C 3.57Å; E118-H121 PolarHBondContact O-N 3.04Å; E118-H121 IonicContact OE2-CD2 2.99Å; E118-H121 PolarHBondContact OE2-CD2 3.36Å; E118-A122 PolarHBondContact O-N 2.88Å
119V87Confident94.1Very high63 Ų6351.2 Ų51.238%0.38229%0.292SS..G310 helixtrans-53.5-37.5-174.1175.20000113.2P117 H121 A122 A128 Y131P117-V119 PolarHBondContact O-N 2.84Å; V119-H121 PolarHBondContact O-N 3.08Å; V119-A122 WeakPolarHBondContact O-CB 3.31Å; V119-A122 PolarHBondContact O-N 3.45Å; V119-A128 HydrophobicContact CG1-CB 4.31Å; V119-Y131 HydrophobicContact CG2-CD1 4.16Å
120E85.6Confident94.2Very high172 Ų17251.2 Ų51.280%0.80429%0.287SS*.G310 helixtrans-66.9-18.5179-58.8-56.7144.400114E118E118-E120 PolarHBondContact O-N 2.73Å; E118-E120 VanDerWaalsContact O-N 3.14Å
121H86.4Confident94.1Very high96 Ų9653.2 Ų53.244%0.44430%0.295SS..G310 helixtrans-119.823.3-179.3-60.7-40.5000111.7N80 E118 V119 L123N80-H121 VanDerWaalsContact ND2-C 3.25Å; N80-H121 PolarHBondContact ND2-O 3.25Å; E118-H121 HydrophobicContact CB-CB 4.36Å; E118-H121 CarbonylContact O-C 3.57Å; E118-H121 PolarHBondContact O-N 3.04Å; E118-H121 IonicContact OE2-CD2 2.99Å; E118-H121 PolarHBondContact OE2-CD2 3.36Å; V119-H121 PolarHBondContact O-N 3.08Å; H121-L123 PolarHBondContact O-N 3.23Å
122A93.3Very high94.1Very high29 Ų2955.5 Ų55.524%0.2432%0.316CS..  trans-65.9129.8179.100000111.1P79 N80 E118 V119 R124 A128P79-A122 HydrophobicContact CB-CB 4.08Å; P79-A122 CarbonylContact O-C 3.6Å; P79-A122 WeakPolarHBondContact O-CA 3.44Å; N80-A122 PolarHBondContact ND2-N 2.86Å; E118-A122 PolarHBondContact O-N 2.88Å; V119-A122 WeakPolarHBondContact O-CB 3.31Å; V119-A122 PolarHBondContact O-N 3.45Å; A122-R124 VanDerWaalsContact C-N 3.32Å; A122-A128 HydrophobicContact CB-CB 3.56Å
123L95.9Very high94.1Very high78 Ų7860.2 Ų60.241%0.40833%0.325SS..SBendtrans-83.5-17.9169.9-61-178.8000111.5P79 N80 D82 Q86 C88 H121P79-L123 PolarHBondContact O-N 3.49Å; N80-L123 WeakPolarHBondContact O-CD1 3.02Å; D82-L123 HydrophobicContact CB-CB 4.18Å; D82-L123 HydrophobicContact CB-CD1 4.24Å; Q86-L123 VanDerWaalsContact O-CD1 3.24Å; Q86-L123 WeakPolarHBondContact O-CD1 3.23Å; C88-L123 HydrophobicContact CB-CD1 4.47Å; C88-L123 HydrophobicContact CB-CD2 4.19Å; C88-L123 HydrophobicContact CB-CG 4.29Å; H121-L123 PolarHBondContact O-N 3.23Å
124R97.1Very high94.2Very high30 Ų3063.6 Ų63.611%0.11334%0.344CS..  trans-124.193.3-179.8-66.9-167.960.7-170.5-7.6110.2P79 I81 E83 A122 D126 L127 A128P79-R124 PolarHBondContact O-N 2.82Å; I81-R124 WeakPolarHBondContact O-CD 3.45Å; E83-R124 IonicContact OE1-CZ 3.14Å; E83-R124 IonicContact OE1-NE 2.66Å; E83-R124 PolarHBondContact OE1-NE 3.48Å; E83-R124 IonicContact OE1-NH2 3.77Å; A122-R124 VanDerWaalsContact C-N 3.32Å; R124-D126 VanDerWaalsContact C-N 3.29Å; R124-D126 WeakPolarHBondContact CB-OD1 3.3Å; R124-D126 IonicContact CZ-OD2 3.18Å; R124-D126 IonicContact NE-OD1 2.82Å; R124-D126 IonicContact NH2-OD2 3.53Å; R124-D126 PolarHBondContact NH2-OD2 3.43Å; R124-D126 PolarHBondContact O-N 2.93Å; R124-L127 HydrophobicContact CB-CB 4.11Å; R124-L127 HydrophobicContact CB-CD1 4.34Å; R124-L127 HydrophobicContact CB-CG 4.02Å; R124-L127 PolarHBondContact O-N 3.07Å; R124-A128 PolarHBondContact O-N 3.35Å
125S95.7Very high94.2Very high94 Ų9468.3 Ų68.366%0.65737%0.365SS*.Hα-helixtrans-64.7-32.8-176.258.60000113L127 A128 E129S125-L127 VanDerWaalsContact C-N 3.33Å; S125-L127 PolarHBondContact O-N 2.93Å; S125-A128 PolarHBondContact O-N 2.91Å; S125-E129 VanDerWaalsContact O-CB 3.29Å; S125-E129 WeakPolarHBondContact O-CB 3.41Å; S125-E129 PolarHBondContact O-N 3.4Å
126D96.6Very high94.3Very high79 Ų7973.8 Ų73.842%0.42239%0.389SS..Hα-helixtrans-58.1-44.9173.461-45.3000111.6R124 E130R124-D126 VanDerWaalsContact C-N 3.29Å; R124-D126 WeakPolarHBondContact CB-OD1 3.3Å; R124-D126 IonicContact CZ-OD2 3.18Å; R124-D126 IonicContact NE-OD1 2.82Å; R124-D126 IonicContact NH2-OD2 3.53Å; R124-D126 PolarHBondContact NH2-OD2 3.43Å; R124-D126 PolarHBondContact O-N 2.93Å; D126-E130 PolarHBondContact O-N 2.99Å
127L97.3Very high94.5Very high1 Ų175.8 Ų75.81%0.00539%0.386CS..Hα-helixtrans-74.4-36.4179.4-63-158.7000112.5Y77 P79 R124 S125 E129 E130 Y131 F138Y77-L127 HydrophobicContact CD1-CD1 3.9Å; Y77-L127 HydrophobicContact CD1-CD2 4.24Å; Y77-L127 HydrophobicContact CD2-CD1 4.27Å; Y77-L127 HydrophobicContact CD2-CD2 4.37Å; Y77-L127 HydrophobicContact CE1-CD1 4.01Å; Y77-L127 HydrophobicContact CE1-CD2 3.5Å; Y77-L127 VanDerWaalsContact CE1-CD2 3.5Å; Y77-L127 HydrophobicContact CE1-CG 4.32Å; Y77-L127 HydrophobicContact CE2-CD1 4.36Å; Y77-L127 HydrophobicContact CE2-CD2 3.64Å; Y77-L127 HydrophobicContact CG-CD1 4.06Å; Y77-L127 WeakPolarHBondContact OH-CD2 3.41Å; P79-L127 HydrophobicContact CB-CB 4.28Å; P79-L127 HydrophobicContact CG-CB 4.02Å; R124-L127 HydrophobicContact CB-CB 4.11Å; R124-L127 HydrophobicContact CB-CD1 4.34Å; R124-L127 HydrophobicContact CB-CG 4.02Å; R124-L127 PolarHBondContact O-N 3.07Å; S125-L127 VanDerWaalsContact C-N 3.33Å; S125-L127 PolarHBondContact O-N 2.93Å; L127-E129 VanDerWaalsContact C-N 3.35Å; L127-E130 PolarHBondContact O-N 2.76Å; L127-Y131 VanDerWaalsContact O-CB 3.27Å; L127-Y131 WeakPolarHBondContact O-CB 3.45Å; L127-Y131 PolarHBondContact O-N 2.81Å; L127-F138 HydrophobicContact CB-CE2 4.35Å
128A96.5Very high94.8Very high8 Ų875.1 Ų75.17%0.06638%0.382CS..Hα-helixtrans-62.8-43.6174.300000111.3P79 V119 A122 R124 S125 Y131 A132P79-A128 HydrophobicContact CB-CB 4.16Å; V119-A128 HydrophobicContact CG1-CB 4.31Å; A122-A128 HydrophobicContact CB-CB 3.56Å; R124-A128 PolarHBondContact O-N 3.35Å; S125-A128 PolarHBondContact O-N 2.91Å; A128-Y131 PolarHBondContact O-N 2.96Å; A128-A132 WeakPolarHBondContact O-CB 3.34Å; A128-A132 PolarHBondContact O-N 3.32Å
129E96.7Very high95.2Very high105 Ų10575.5 Ų75.549%0.49138%0.382SS..Hα-helixtrans-64.3-44175.4-175.1-179.317500111.7S125 L127 A132 K133S125-E129 VanDerWaalsContact O-CB 3.29Å; S125-E129 WeakPolarHBondContact O-CB 3.41Å; S125-E129 PolarHBondContact O-N 3.4Å; L127-E129 VanDerWaalsContact C-N 3.35Å; E129-A132 PolarHBondContact O-N 2.74Å; E129-K133 HydrophobicContact CG-CD 3.81Å; E129-K133 HydrophobicContact CG-CG 4.38Å; E129-K133 WeakPolarHBondContact O-CB 3.36Å; E129-K133 WeakPolarHBondContact O-CG 3.32Å; E129-K133 PolarHBondContact O-N 2.86Å; E129-K133 WeakPolarHBondContact OE1-CE 3.34Å; E129-K133 IonicContact OE1-NZ 2.59Å; E129-K133 PolarHBondContact OE1-NZ 2.9Å
130E97.3Very high95.7Very high28 Ų2878.7 Ų78.713%0.13139%0.391CS..Hα-helixtrans-62.4-45.3175.1-173.7170.5109.300111.7Y77 D126 L127 A132 K133 D134 K137 F138 N141Y77-E130 PolarHBondContact OH-OE1 2.97Å; D126-E130 PolarHBondContact O-N 2.99Å; L127-E130 PolarHBondContact O-N 2.76Å; E130-A132 VanDerWaalsContact C-N 3.32Å; E130-A132 PolarHBondContact O-N 2.78Å; E130-K133 PolarHBondContact O-N 3.1Å; E130-D134 CarbonylContact O-C 3.28Å; E130-D134 VanDerWaalsContact O-C 3.28Å; E130-D134 PolarHBondContact O-N 2.86Å; E130-K137 HydrophobicContact CG-CD 4.35Å; E130-K137 WeakPolarHBondContact OE2-CE 3.29Å; E130-K137 IonicContact OE2-NZ 2.73Å; E130-K137 PolarHBondContact OE2-NZ 3.02Å; E130-F138 HydrophobicContact CG-CB 4.19Å; E130-F138 WeakPolarHBondContact OE1-CA 3.27Å; E130-N141 PolarHBondContact OE1-ND2 2.78Å; E130-N141 PolarHBondContact OE2-ND2 2.83Å
131Y96.5Very high96.3Very high44 Ų4472.6 Ų72.617%0.17336%0.364CS..Hα-helixtrans-59-42.4177.1-178.5-98000112P117 V119 L127 A128 Q135 F138 F139P117-Y131 HydrophobicContact CB-CE1 4.4Å; P117-Y131 HydrophobicContact CG-CD2 4.11Å; P117-Y131 HydrophobicContact CG-CE1 4.33Å; P117-Y131 HydrophobicContact CG-CE2 3.78Å; V119-Y131 HydrophobicContact CG2-CD1 4.16Å; L127-Y131 VanDerWaalsContact O-CB 3.27Å; L127-Y131 WeakPolarHBondContact O-CB 3.45Å; L127-Y131 PolarHBondContact O-N 2.81Å; A128-Y131 PolarHBondContact O-N 2.96Å; Y131-Q135 HydrophobicContact CD2-CG 4.41Å; Y131-Q135 HydrophobicContact CE2-CG 4.16Å; Y131-Q135 PolarHBondContact OH-NE2 3.14Å; Y131-F138 AromaticContact CD2-CD1 3.62Å; Y131-F138 HydrophobicContact CD2-CD1 3.62Å; Y131-F138 HydrophobicContact CD2-CD2 4.32Å; Y131-F138 AromaticContact CD2-CE1 3.82Å; Y131-F138 HydrophobicContact CD2-CE1 3.82Å; Y131-F138 HydrophobicContact CD2-CE2 4.49Å; Y131-F138 AromaticContact CD2-CG 3.89Å; Y131-F138 HydrophobicContact CD2-CG 3.89Å; Y131-F138 HydrophobicContact CD2-CZ 4.27Å; Y131-F138 HydrophobicContact CE2-CD1 4.33Å; Y131-F138 HydrophobicContact CE2-CE1 4.38Å; Y131-F139 HydrophobicContact CE2-CE2 4.1Å
132A95.3Very high96.9Very high73 Ų7368 Ų6860%0.60334%0.343SS*.Hα-helixtrans-73.5-35.5-179.700000113.5A128 E129 E130A128-A132 WeakPolarHBondContact O-CB 3.34Å; A128-A132 PolarHBondContact O-N 3.32Å; E129-A132 PolarHBondContact O-N 2.74Å; E130-A132 VanDerWaalsContact C-N 3.32Å; E130-A132 PolarHBondContact O-N 2.78Å
133K96.4Very high97.1Very high157 Ų15769.3 Ų69.368%0.68334%0.344SS*.Hα-helixtrans-89.2-38.5-175.6-69.9-176.7178.7-178.30113.9E129 E130E129-K133 HydrophobicContact CG-CD 3.81Å; E129-K133 HydrophobicContact CG-CG 4.38Å; E129-K133 WeakPolarHBondContact O-CB 3.36Å; E129-K133 WeakPolarHBondContact O-CG 3.32Å; E129-K133 PolarHBondContact O-N 2.86Å; E129-K133 WeakPolarHBondContact OE1-CE 3.34Å; E129-K133 IonicContact OE1-NZ 2.59Å; E129-K133 PolarHBondContact OE1-NZ 2.9Å; E130-K133 PolarHBondContact O-N 3.1Å
134D97.2Very high97.3Very high73 Ų7370.7 Ų70.739%0.3935%0.348SS..  trans-148.679.8-176.2-171.2-14.8000110.5E130 K136 K137 F138E130-D134 CarbonylContact O-C 3.28Å; E130-D134 VanDerWaalsContact O-C 3.28Å; E130-D134 PolarHBondContact O-N 2.86Å; D134-K136 PolarHBondContact O-N 3.21Å; D134-K136 PolarHBondContact OD1-N 2.66Å; D134-K137 HydrophobicContact CB-CB 3.93Å; D134-K137 PolarHBondContact O-N 3.24Å; D134-K137 VanDerWaalsContact O-N 3.14Å; D134-K137 WeakPolarHBondContact OD1-CB 3.37Å; D134-K137 PolarHBondContact OD1-N 3.12Å; D134-K137 WeakPolarHBondContact OD2-CB 3.25Å; D134-F138 PolarHBondContact O-N 3.22Å
135Q95.7Very high97.3Very high101 Ų10171 Ų7147%0.47235%0.35SS..Hα-helixtrans-58.5-31.9179.5-167177.453.100112.3Y131 F138 F139Y131-Q135 HydrophobicContact CD2-CG 4.41Å; Y131-Q135 HydrophobicContact CE2-CG 4.16Å; Y131-Q135 PolarHBondContact OH-NE2 3.14Å; Q135-F138 PolarHBondContact O-N 3.34Å; Q135-F139 HydrophobicContact CG-CD2 3.69Å; Q135-F139 HydrophobicContact CG-CE2 3.56Å; Q135-F139 WeakPolarHBondContact O-CB 3.5Å; Q135-F139 WeakPolarHBondContact O-CD2 3.49Å; Q135-F139 PolarHBondContact O-N 2.83Å
136K97.8Very high97.5Very high180 Ų18066.5 Ų66.578%0.78332%0.319SS*.Hα-helixtrans-67-43.6178.2-175.9179.8179.4-179.50111.1D134 K140D134-K136 PolarHBondContact O-N 3.21Å; D134-K136 PolarHBondContact OD1-N 2.66Å; K136-K140 WeakPolarHBondContact O-CB 3.34Å; K136-K140 PolarHBondContact O-N 3.13Å; K136-K140 VanDerWaalsContact O-N 3.08Å
137K98.2Very high97.5Very high102 Ų10269.8 Ų69.844%0.44333%0.326SS..Hα-helixtrans-63.3-45173.8-177.3-174.3-178.6-130.40111.1E130 D134 F139 K140 N141E130-K137 HydrophobicContact CG-CD 4.35Å; E130-K137 WeakPolarHBondContact OE2-CE 3.29Å; E130-K137 IonicContact OE2-NZ 2.73Å; E130-K137 PolarHBondContact OE2-NZ 3.02Å; D134-K137 HydrophobicContact CB-CB 3.93Å; D134-K137 PolarHBondContact O-N 3.24Å; D134-K137 VanDerWaalsContact O-N 3.14Å; D134-K137 WeakPolarHBondContact OD1-CB 3.37Å; D134-K137 PolarHBondContact OD1-N 3.12Å; D134-K137 WeakPolarHBondContact OD2-CB 3.25Å; K137-F139 PolarHBondContact O-N 3.26Å; K137-K140 PolarHBondContact O-N 3.17Å; K137-N141 WeakPolarHBondContact O-CB 3.32Å; K137-N141 VanDerWaalsContact O-CG 3.32Å; K137-N141 PolarHBondContact O-N 3.34Å
138F98Very high97.6Very high2 Ų276.9 Ų76.91%0.00936%0.356CS..Hα-helixtrans-55.3-52.5175.4177.4-87.4000111.7Y77 P79 L127 E130 Y131 D134 Q135 K140 N141 A142Y77-F138 HydrophobicContact CD1-CD2 4.32Å; Y77-F138 AromaticContact CD1-CE2 3.84Å; Y77-F138 HydrophobicContact CD1-CE2 3.84Å; Y77-F138 HydrophobicContact CD1-CZ 4.24Å; Y77-F138 AromaticContact CE1-CD2 3.84Å; Y77-F138 HydrophobicContact CE1-CD2 3.84Å; Y77-F138 AromaticContact CE1-CE2 3.76Å; Y77-F138 HydrophobicContact CE1-CE2 3.76Å; P79-F138 HydrophobicContact CG-CE2 4.02Å; P79-F138 HydrophobicContact CG-CZ 4.24Å; L127-F138 HydrophobicContact CB-CE2 4.35Å; E130-F138 HydrophobicContact CG-CB 4.19Å; E130-F138 WeakPolarHBondContact OE1-CA 3.27Å; Y131-F138 AromaticContact CD2-CD1 3.62Å; Y131-F138 HydrophobicContact CD2-CD1 3.62Å; Y131-F138 HydrophobicContact CD2-CD2 4.32Å; Y131-F138 AromaticContact CD2-CE1 3.82Å; Y131-F138 HydrophobicContact CD2-CE1 3.82Å; Y131-F138 HydrophobicContact CD2-CE2 4.49Å; Y131-F138 AromaticContact CD2-CG 3.89Å; Y131-F138 HydrophobicContact CD2-CG 3.89Å; Y131-F138 HydrophobicContact CD2-CZ 4.27Å; Y131-F138 HydrophobicContact CE2-CD1 4.33Å; Y131-F138 HydrophobicContact CE2-CE1 4.38Å; D134-F138 PolarHBondContact O-N 3.22Å; Q135-F138 PolarHBondContact O-N 3.34Å; F138-K140 VanDerWaalsContact C-N 3.31Å; F138-K140 PolarHBondContact O-N 2.8Å; F138-N141 PolarHBondContact O-N 2.81Å; F138-A142 HydrophobicContact CE1-CB 4.17Å; F138-A142 HydrophobicContact CZ-CB 4.46Å; F138-A142 VanDerWaalsContact O-CB 3.26Å; F138-A142 WeakPolarHBondContact O-CB 3.44Å; F138-A142 PolarHBondContact O-N 2.76Å
139F98.1Very high97.7Very high71 Ų7180 Ų8031%0.31137%0.367SS..Hα-helixtrans-60.7-41.1-178.7-90.5-117000111.7P47 Y131 Q135 K137 E143P47-F139 HydrophobicContact CB-CD1 4.3Å; P47-F139 WeakPolarHBondContact CB-O 3.46Å; P47-F139 HydrophobicContact CG-CD1 4.32Å; Y131-F139 HydrophobicContact CE2-CE2 4.1Å; Q135-F139 HydrophobicContact CG-CD2 3.69Å; Q135-F139 HydrophobicContact CG-CE2 3.56Å; Q135-F139 WeakPolarHBondContact O-CB 3.5Å; Q135-F139 WeakPolarHBondContact O-CD2 3.49Å; Q135-F139 PolarHBondContact O-N 2.83Å; K137-F139 PolarHBondContact O-N 3.26Å; F139-E143 WeakPolarHBondContact O-CB 3.49Å; F139-E143 PolarHBondContact O-N 3.14Å
140K98.4Very high97.7Very high130 Ų13076 Ų7657%0.56535%0.352SS*.Hα-helixtrans-61.4-50.8175.5-177.8-176.5172.4-173.70111.4K136 K137 F138 A142 E143 E144K136-K140 WeakPolarHBondContact O-CB 3.34Å; K136-K140 PolarHBondContact O-N 3.13Å; K136-K140 VanDerWaalsContact O-N 3.08Å; K137-K140 PolarHBondContact O-N 3.17Å; F138-K140 VanDerWaalsContact C-N 3.31Å; F138-K140 PolarHBondContact O-N 2.8Å; K140-A142 PolarHBondContact O-N 3.29Å; K140-E143 PolarHBondContact O-N 2.89Å; K140-E144 WeakPolarHBondContact CE-OE1 3.37Å; K140-E144 IonicContact NZ-OE1 3.96Å; K140-E144 WeakPolarHBondContact O-CG 3.5Å; K140-E144 PolarHBondContact O-N 3.29Å
141N98.5Very high97.8Very high44 Ų4479.1 Ų79.124%0.23537%0.367CS..Hα-helixtrans-61.8-43.5179.9-72.4-15.1000111.6Y77 E130 K137 F138 E144 F145Y77-N141 HydrophobicContact CE1-CB 4.06Å; E130-N141 PolarHBondContact OE1-ND2 2.78Å; E130-N141 PolarHBondContact OE2-ND2 2.83Å; K137-N141 WeakPolarHBondContact O-CB 3.32Å; K137-N141 VanDerWaalsContact O-CG 3.32Å; K137-N141 PolarHBondContact O-N 3.34Å; F138-N141 PolarHBondContact O-N 2.81Å; N141-E144 PolarHBondContact O-N 3.32Å; N141-F145 VanDerWaalsContact O-CB 3.26Å; N141-F145 WeakPolarHBondContact O-CB 3.29Å; N141-F145 PolarHBondContact O-N 3.01Å
142A98.5Very high97.8Very high0 Ų086.3 Ų86.30%040%0.399CS..Hα-helixtrans-65.1-38.1178.500000112.3P47 Y48 Y77 F138 K140 T146P47-A142 HydrophobicContact CB-CB 3.6Å; P47-A142 HydrophobicContact CG-CB 3.51Å; Y48-A142 HydrophobicContact CE1-CB 4.14Å; Y77-A142 HydrophobicContact CD1-CB 3.83Å; Y77-A142 HydrophobicContact CG-CB 4.4Å; F138-A142 HydrophobicContact CE1-CB 4.17Å; F138-A142 HydrophobicContact CZ-CB 4.46Å; F138-A142 VanDerWaalsContact O-CB 3.26Å; F138-A142 WeakPolarHBondContact O-CB 3.44Å; F138-A142 PolarHBondContact O-N 2.76Å; K140-A142 PolarHBondContact O-N 3.29Å; A142-T146 WeakPolarHBondContact O-CB 3.18Å; A142-T146 PolarHBondContact O-N 3.49Å; A142-T146 PolarHBondContact O-OG1 3.35Å
143E98.4Very high97.7Very high56 Ų5686.3 Ų86.326%0.26239%0.388SS..Hα-helixtrans-68.9-46175.9-171.6-178120.400111.1P47 K50 F139 K140 F145 T146 R147P47-E143 HydrophobicContact CB-CB 4.15Å; P47-E143 WeakPolarHBondContact O-CA 3.2Å; K50-E143 HydrophobicContact CG-CG 4Å; F139-E143 WeakPolarHBondContact O-CB 3.49Å; F139-E143 PolarHBondContact O-N 3.14Å; K140-E143 PolarHBondContact O-N 2.89Å; E143-F145 VanDerWaalsContact C-N 3.28Å; E143-F145 PolarHBondContact O-N 2.89Å; E143-T146 WeakPolarHBondContact O-CB 3.44Å; E143-T146 PolarHBondContact O-N 2.94Å; E143-R147 WeakPolarHBondContact O-CG 3.22Å; E143-R147 PolarHBondContact O-N 3.42Å; E143-R147 IonicContact OE1-CZ 2.74Å; E143-R147 VanDerWaalsContact OE1-CZ 3.29Å; E143-R147 IonicContact OE1-NE 2.99Å; E143-R147 PolarHBondContact OE1-NE 3.03Å; E143-R147 IonicContact OE1-NH2 2.76Å; E143-R147 PolarHBondContact OE1-NH2 3.01Å
144E98.5Very high97.5Very high106 Ų10679.8 Ų79.850%0.49536%0.361SS..Hα-helixtrans-58.9-41.4175.5-73.7179.3-170.900111.4K140 N141 R147 K148K140-E144 WeakPolarHBondContact CE-OE1 3.37Å; K140-E144 IonicContact NZ-OE1 3.96Å; K140-E144 WeakPolarHBondContact O-CG 3.5Å; K140-E144 PolarHBondContact O-N 3.29Å; N141-E144 PolarHBondContact O-N 3.32Å; E144-R147 PolarHBondContact O-N 3.35Å; E144-K148 WeakPolarHBondContact O-CB 3.33Å; E144-K148 PolarHBondContact O-N 3.12Å
145F98.6Very high96.9Very high36 Ų3683 Ų8316%0.15838%0.378CS..Hα-helixtrans-65.5-43.9176-163.2-80.7000111.8R75 Y77 N141 E143 R147 K148 Y149R75-F145 HydrophobicContact CB-CE1 3.8Å; R75-F145 HydrophobicContact CB-CZ 4.1Å; Y77-F145 HydrophobicContact CD2-CB 4.33Å; Y77-F145 AromaticContact CD2-CD2 3.88Å; Y77-F145 HydrophobicContact CD2-CD2 3.88Å; Y77-F145 HydrophobicContact CD2-CE2 4.41Å; Y77-F145 HydrophobicContact CD2-CG 4.13Å; Y77-F145 HydrophobicContact CG-CB 4.36Å; Y77-F145 HydrophobicContact CG-CG 4.39Å; N141-F145 VanDerWaalsContact O-CB 3.26Å; N141-F145 WeakPolarHBondContact O-CB 3.29Å; N141-F145 PolarHBondContact O-N 3.01Å; E143-F145 VanDerWaalsContact C-N 3.28Å; E143-F145 PolarHBondContact O-N 2.89Å; F145-R147 PolarHBondContact O-N 3.39Å; F145-K148 PolarHBondContact O-N 3.38Å; F145-K148 VanDerWaalsContact O-N 3.15Å; F145-Y149 AromaticContact CD1-CD2 3.56Å; F145-Y149 HydrophobicContact CD1-CD2 3.56Å; F145-Y149 HydrophobicContact CD1-CE2 4.39Å; F145-Y149 HydrophobicContact CD1-CG 4.33Å; F145-Y149 AromaticContact CD2-CD2 3.71Å; F145-Y149 HydrophobicContact CD2-CD2 3.71Å; F145-Y149 AromaticContact CD2-CE2 3.71Å; F145-Y149 HydrophobicContact CD2-CE2 3.71Å; F145-Y149 AromaticContact CE1-CD2 3.4Å; F145-Y149 HydrophobicContact CE1-CD2 3.4Å; F145-Y149 HydrophobicContact CE1-CE2 4.17Å; F145-Y149 AromaticContact CE1-CG 3.95Å; F145-Y149 HydrophobicContact CE1-CG 3.95Å; F145-Y149 AromaticContact CE2-CD2 3.57Å; F145-Y149 HydrophobicContact CE2-CD2 3.57Å; F145-Y149 AromaticContact CE2-CE2 3.46Å; F145-Y149 HydrophobicContact CE2-CE2 3.46Å; F145-Y149 VanDerWaalsContact CE2-CE2 3.46Å; F145-Y149 AromaticContact CG-CD2 3.7Å; F145-Y149 HydrophobicContact CG-CD2 3.7Å; F145-Y149 HydrophobicContact CG-CE2 4.17Å; F145-Y149 AromaticContact CZ-CD2 3.41Å; F145-Y149 HydrophobicContact CZ-CD2 3.41Å; F145-Y149 VanDerWaalsContact CZ-CD2 3.41Å; F145-Y149 AromaticContact CZ-CE2 3.71Å; F145-Y149 HydrophobicContact CZ-CE2 3.71Å; F145-Y149 HydrophobicContact CZ-CG 4.14Å; F145-Y149 WeakPolarHBondContact O-CD2 3.48Å; F145-Y149 PolarHBondContact O-N 3.06Å
146T98.5Very high96Very high1 Ų185.3 Ų85.31%0.00639%0.393CS..Hα-helixtrans-57.8-49.4175.7-64.20000110.6P47 K50 F53 A142 E143 K148 Y149 A150P47-T146 PolarHBondContact O-OG1 3.46Å; K50-T146 HydrophobicContact CB-CG2 4Å; F53-T146 HydrophobicContact CE2-CG2 4.49Å; F53-T146 HydrophobicContact CZ-CG2 3.88Å; A142-T146 WeakPolarHBondContact O-CB 3.18Å; A142-T146 PolarHBondContact O-N 3.49Å; A142-T146 PolarHBondContact O-OG1 3.35Å; E143-T146 WeakPolarHBondContact O-CB 3.44Å; E143-T146 PolarHBondContact O-N 2.94Å; T146-K148 PolarHBondContact O-N 3.28Å; T146-Y149 PolarHBondContact O-N 2.97Å; T146-A150 HydrophobicContact CG2-CB 3.82Å; T146-A150 WeakPolarHBondContact O-CA 3.41Å; T146-A150 WeakPolarHBondContact O-CB 3.39Å; T146-A150 PolarHBondContact O-N 3.47Å
147R98.1Very high95.9Very high147 Ų14780.6 Ų80.656%0.55537%0.374SS*.Hα-helixtrans-59.5-30.6178.1-69.9174.6-174.3-77.45.9113.3K50 E143 E144 F145K50-R147 HydrophobicContact CB-CG 3.89Å; K50-R147 HydrophobicContact CG-CG 4.26Å; E143-R147 WeakPolarHBondContact O-CG 3.22Å; E143-R147 PolarHBondContact O-N 3.42Å; E143-R147 IonicContact OE1-CZ 2.74Å; E143-R147 VanDerWaalsContact OE1-CZ 3.29Å; E143-R147 IonicContact OE1-NE 2.99Å; E143-R147 PolarHBondContact OE1-NE 3.03Å; E143-R147 IonicContact OE1-NH2 2.76Å; E143-R147 PolarHBondContact OE1-NH2 3.01Å; E144-R147 PolarHBondContact O-N 3.35Å; F145-R147 PolarHBondContact O-N 3.39Å
148K98.1Very high95.8Very high150 Ų15079.4 Ų79.465%0.65237%0.37SS*.Hα-helixtrans-85.9-36.1-176.8-173.5173.1179.6-172.60113.7E144 F145 T146E144-K148 WeakPolarHBondContact O-CB 3.33Å; E144-K148 PolarHBondContact O-N 3.12Å; F145-K148 PolarHBondContact O-N 3.38Å; F145-K148 VanDerWaalsContact O-N 3.15Å; T146-K148 PolarHBondContact O-N 3.28Å
149Y98.2Very high95.7Very high74 Ų7483.7 Ų83.729%0.2939%0.39SS..Hα-helixtrans-122.9-16.2-167.4-62.4-68.1000115T74 F145 T146T74-Y149 WeakPolarHBondContact CG2-O 3.34Å; F145-Y149 AromaticContact CD1-CD2 3.56Å; F145-Y149 HydrophobicContact CD1-CD2 3.56Å; F145-Y149 HydrophobicContact CD1-CE2 4.39Å; F145-Y149 HydrophobicContact CD1-CG 4.33Å; F145-Y149 AromaticContact CD2-CD2 3.71Å; F145-Y149 HydrophobicContact CD2-CD2 3.71Å; F145-Y149 AromaticContact CD2-CE2 3.71Å; F145-Y149 HydrophobicContact CD2-CE2 3.71Å; F145-Y149 AromaticContact CE1-CD2 3.4Å; F145-Y149 HydrophobicContact CE1-CD2 3.4Å; F145-Y149 HydrophobicContact CE1-CE2 4.17Å; F145-Y149 AromaticContact CE1-CG 3.95Å; F145-Y149 HydrophobicContact CE1-CG 3.95Å; F145-Y149 AromaticContact CE2-CD2 3.57Å; F145-Y149 HydrophobicContact CE2-CD2 3.57Å; F145-Y149 AromaticContact CE2-CE2 3.46Å; F145-Y149 HydrophobicContact CE2-CE2 3.46Å; F145-Y149 VanDerWaalsContact CE2-CE2 3.46Å; F145-Y149 AromaticContact CG-CD2 3.7Å; F145-Y149 HydrophobicContact CG-CD2 3.7Å; F145-Y149 HydrophobicContact CG-CE2 4.17Å; F145-Y149 AromaticContact CZ-CD2 3.41Å; F145-Y149 HydrophobicContact CZ-CD2 3.41Å; F145-Y149 VanDerWaalsContact CZ-CD2 3.41Å; F145-Y149 AromaticContact CZ-CE2 3.71Å; F145-Y149 HydrophobicContact CZ-CE2 3.71Å; F145-Y149 HydrophobicContact CZ-CG 4.14Å; F145-Y149 WeakPolarHBondContact O-CD2 3.48Å; F145-Y149 PolarHBondContact O-N 3.06Å; T146-Y149 PolarHBondContact O-N 2.97Å
150A98.2Very high95.5Very high21 Ų2184.5 Ų84.517%0.17440%0.395CS..SBendtrans-70.7156.4175.700000111F53 T146F53-A150 HydrophobicContact CE1-CB 4.06Å; F53-A150 HydrophobicContact CZ-CB 4.13Å; T146-A150 HydrophobicContact CG2-CB 3.82Å; T146-A150 WeakPolarHBondContact O-CA 3.41Å; T146-A150 WeakPolarHBondContact O-CB 3.39Å; T146-A150 PolarHBondContact O-N 3.47Å
151E97.8Very high95.4Very high94 Ų9481.6 Ų81.644%0.43938%0.384SS..BIsolated β-bridgetrans-78.4160.7177.9-59.7-71.6172.500110.3F40 G51 A52 T74 I153F40-E151 HydrophobicContact CD1-CB 4.25Å; F40-E151 HydrophobicContact CD1-CG 4.46Å; F40-E151 HydrophobicContact CE1-CB 3.97Å; F40-E151 HydrophobicContact CE1-CG 3.95Å; G51-E151 CarbonylContact C-O 3.51Å; G51-E151 VanDerWaalsContact CA-O 3.31Å; G51-E151 WeakPolarHBondContact CA-O 3.43Å; A52-E151 HydrophobicContact CB-CB 4.46Å; A52-E151 PolarHBondContact N-O 3.33Å; A52-E151 WeakPolarHBondContact O-CB 3.36Å; A52-E151 PolarHBondContact O-N 2.94Å; T74-E151 HydrophobicContact CG2-CG 4.08Å; T74-E151 WeakPolarHBondContact OG1-CG 3.48Å; E151-I153 PolarHBondContact O-N 3.01Å
152K96.7Very high95.2Very high194 Ų19484.1 Ų84.184%0.84339%0.394SS*.PPolyproline II helixtrans-62137.2169.4-68.8-176.2-178.41790109.2P154K152-P154 VanDerWaalsContact O-CD 3.24Å; K152-P154 WeakPolarHBondContact O-CD 3.33Å; K152-P154 VanDerWaalsContact O-N 3.12Å
153I94.9Very high94.9Very high74 Ų7490.1 Ų90.138%0.37942%0.422SS..PPolyproline II helixtrans-60.8116.8176.3-63.1173000108.4V42 A52 E151V42-I153 HydrophobicContact CG1-CD1 4.32Å; V42-I153 HydrophobicContact CG1-CG1 4.34Å; V42-I153 HydrophobicContact CG1-CG2 3.84Å; V42-I153 HydrophobicContact CG2-CG2 4.12Å; A52-I153 HydrophobicContact CB-CG1 4.47Å; E151-I153 PolarHBondContact O-N 3.01Å
154P91.7Very high94.7Very high19 Ų1992.8 Ų92.812%0.12344%0.435CS..PPolyproline II helixtrans-70.7150.6176.429.1-33000110.2R25 F40 K152R25-P154 HydrophobicContact CB-CG 3.83Å; R25-P154 WeakPolarHBondContact CD-O 3.2Å; R25-P154 PolarHBondContact NH1-O 3.06Å; F40-P154 HydrophobicContact CB-CG 3.89Å; F40-P154 HydrophobicContact CD2-CG 4.23Å; F40-P154 HydrophobicContact CG-CG 4.06Å; K152-P154 VanDerWaalsContact O-CD 3.24Å; K152-P154 WeakPolarHBondContact O-CD 3.33Å; K152-P154 VanDerWaalsContact O-N 3.12Å
155N85Confident94.3Very high140 Ų14091.7 Ų91.775%0.74943%0.43SS*.PPolyproline II helixtrans-60.6156.7167.5-65.2-25.6000110N26N26-N155 PolarHBondContact OD1-O 3.18Å; N26-N155 VanDerWaalsContact OD1-O 3.13Å
156L76.4Confident94Very high150 Ų15096.7 Ų96.779%0.78545%0.454SS*.  trans-68.90170.7-70.2170.3000111.6K21 R25K21-L156 WeakPolarHBondContact O-CD2 3.4Å; R25-L156 HydrophobicContact CG-CD2 3.91Å

Retrieved 156 of 156 residues in 62 ms (Link to these results)

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