A0A096MTU1_PAPAN Loading...

Phospholipase A2

AlphaFold DB , UniProt , Accession A0A096MTU1, Species PAPAN (Papio anubis, Olive baboon), Gene n/a, Length 144 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
1M60.1Low58.8Low188 Ų188116.4 Ų116.493%0.92661%0.611SS**  0-44.90-65.5178.272.600113.5L4 L5M1-L4 PolarHBondContact O-N 3.37Å; M1-L5 PolarHBondContact O-N 3.04Å
2K56.3Low58.3Low179 Ų179115.7 Ų115.778%0.77861%0.606SS**Hα-helixtrans-65.9-36.6-179.5-65.9-179178.2179.50114.9L5 L6K2-L5 PolarHBondContact O-N 3.05Å; K2-L6 PolarHBondContact O-N 3.24Å; K2-L6 VanDerWaalsContact O-N 3.08Å
3T57.6Low57.8Low99 Ų99118 Ų11861%0.60761%0.609SS**Hα-helixtrans-69-37.3177.340.60000113.1L6 L7T3-L6 PolarHBondContact O-N 2.88Å; T3-L7 WeakPolarHBondContact O-CG 3.33Å; T3-L7 PolarHBondContact O-N 3.04Å
4L59.9Low56.9Low123 Ų123112.9 Ų112.964%0.64460%0.6SS**Hα-helixtrans-66.6-37.8173.9-75.6159.3000112M1 L7 A8M1-L4 PolarHBondContact O-N 3.37Å; L4-L7 PolarHBondContact O-N 2.8Å; L4-A8 WeakPolarHBondContact O-CB 2.98Å; L4-A8 PolarHBondContact O-N 3.08Å
5L61.2Low55.8Low114 Ų114114.1 Ų114.160%0.59761%0.605SS**Hα-helixtrans-65.1-41.1173.2-81.1158.6000112M1 K2 A8 V9M1-L5 PolarHBondContact O-N 3.04Å; K2-L5 PolarHBondContact O-N 3.05Å; L5-A8 PolarHBondContact O-N 3.31Å; L5-V9 VanDerWaalsContact O-CG2 3.27Å; L5-V9 WeakPolarHBondContact O-CG2 3.29Å; L5-V9 PolarHBondContact O-N 3.38Å
6L58.6Low54.9Low112 Ų112114.8 Ų114.859%0.58661%0.609SS**Hα-helixtrans-64.3-43.3175.5-79.6161.9000112.2K2 T3 V9 I10K2-L6 PolarHBondContact O-N 3.24Å; K2-L6 VanDerWaalsContact O-N 3.08Å; T3-L6 PolarHBondContact O-N 2.88Å; L6-V9 PolarHBondContact O-N 3.36Å; L6-I10 VanDerWaalsContact O-CG1 3.23Å; L6-I10 WeakPolarHBondContact O-CG1 3.48Å; L6-I10 PolarHBondContact O-N 3.07Å
7L58.3Low54.2Low106 Ų106115.9 Ų115.956%0.55561%0.61SS**Hα-helixtrans-64-39.6174.9-71.7168.3000111.9T3 L4 I10 M11T3-L7 WeakPolarHBondContact O-CG 3.33Å; T3-L7 PolarHBondContact O-N 3.04Å; L4-L7 PolarHBondContact O-N 2.8Å; L7-I10 PolarHBondContact O-N 2.94Å; L7-M11 WeakPolarHBondContact O-CB 3.23Å; L7-M11 WeakPolarHBondContact O-CG 3.14Å; L7-M11 PolarHBondContact O-N 3.37Å
8A59.3Low53.7Low46 Ų46114.7 Ų114.738%0.3862%0.618SS.*Hα-helixtrans-63.1-41.9174.500000111.9L4 L5 M11 I12L4-A8 WeakPolarHBondContact O-CB 2.98Å; L4-A8 PolarHBondContact O-N 3.08Å; L5-A8 PolarHBondContact O-N 3.31Å; A8-M11 PolarHBondContact O-N 3.47Å; A8-I12 WeakPolarHBondContact O-CB 3.32Å; A8-I12 WeakPolarHBondContact O-CD1 3.47Å; A8-I12 WeakPolarHBondContact O-CG1 3.47Å; A8-I12 PolarHBondContact O-N 2.95Å
9V59.1Low52.5Low71 Ų71115.3 Ų115.343%0.4362%0.617SS.*Hα-helixtrans-64.6-43.4175.1173.40000110.9L5 L6 M11 I12 F13L5-V9 VanDerWaalsContact O-CG2 3.27Å; L5-V9 WeakPolarHBondContact O-CG2 3.29Å; L5-V9 PolarHBondContact O-N 3.38Å; L6-V9 PolarHBondContact O-N 3.36Å; V9-M11 VanDerWaalsContact C-N 3.32Å; V9-M11 PolarHBondContact O-N 2.81Å; V9-I12 PolarHBondContact O-N 3.37Å; V9-F13 HydrophobicContact CG1-CD2 3.72Å; V9-F13 HydrophobicContact CG1-CE2 3.82Å; V9-F13 VanDerWaalsContact O-CD2 3.3Å; V9-F13 WeakPolarHBondContact O-CD2 3.4Å; V9-F13 PolarHBondContact O-N 3.42Å
10I60.1Low51.7Low109 Ų109110.7 Ų110.756%0.55960%0.597SS**Hα-helixtrans-64-37176.5-65.2165.4000111.3L6 L7 F13 G14L6-I10 VanDerWaalsContact O-CG1 3.23Å; L6-I10 WeakPolarHBondContact O-CG1 3.48Å; L6-I10 PolarHBondContact O-N 3.07Å; L7-I10 PolarHBondContact O-N 2.94Å; I10-F13 CarbonylContact O-C 3.59Å; I10-F13 PolarHBondContact O-N 3.48Å; I10-G14 WeakPolarHBondContact O-CA 3.41Å; I10-G14 PolarHBondContact O-N 3.5Å
11M56.3Low52.1Low133 Ų133108 Ų10866%0.65558%0.583SS**Hα-helixtrans-70.5-35.7175.3-69.5-74.9-76.600112.1L7 A8 V9 G14 L15L7-M11 WeakPolarHBondContact O-CB 3.23Å; L7-M11 WeakPolarHBondContact O-CG 3.14Å; L7-M11 PolarHBondContact O-N 3.37Å; A8-M11 PolarHBondContact O-N 3.47Å; V9-M11 VanDerWaalsContact C-N 3.32Å; V9-M11 PolarHBondContact O-N 2.81Å; M11-G14 PolarHBondContact O-N 3.5Å; M11-L15 WeakPolarHBondContact O-CB 3.32Å; M11-L15 WeakPolarHBondContact O-CD1 3.28Å; M11-L15 VanDerWaalsContact O-CG 3.26Å; M11-L15 WeakPolarHBondContact O-CG 3.35Å; M11-L15 PolarHBondContact O-N 2.88Å
12I53.5Low53.5Low108 Ų108101.8 Ų101.855%0.55455%0.553SS**Hα-helixtrans-66.4-40.3173-68.4162000110.7A8 V9 L15 L16A8-I12 WeakPolarHBondContact O-CB 3.32Å; A8-I12 WeakPolarHBondContact O-CD1 3.47Å; A8-I12 WeakPolarHBondContact O-CG1 3.47Å; A8-I12 PolarHBondContact O-N 2.95Å; V9-I12 PolarHBondContact O-N 3.37Å; I12-L15 PolarHBondContact O-N 2.96Å; I12-L16 WeakPolarHBondContact O-CD1 3.26Å; I12-L16 PolarHBondContact O-N 2.03Å
13F50.9Low55.3Low146 Ų14696.5 Ų96.564%0.6454%0.536SS*.Hα-helixtrans-73.6-30.4173.1-85-80.9000113.1V9 I10 L15 L16V9-F13 HydrophobicContact CG1-CD2 3.72Å; V9-F13 HydrophobicContact CG1-CE2 3.82Å; V9-F13 VanDerWaalsContact O-CD2 3.3Å; V9-F13 WeakPolarHBondContact O-CD2 3.4Å; V9-F13 PolarHBondContact O-N 3.42Å; I10-F13 CarbonylContact O-C 3.59Å; I10-F13 PolarHBondContact O-N 3.48Å; F13-L15 VanDerWaalsContact C-N 3.3Å; F13-L16 WeakPolarHBondContact O-CB 3.07Å; F13-L16 PolarHBondContact O-N 3.35Å; F13-L16 VanDerWaalsContact O-N 3.15Å
14G46.1Very low57.1Low47 Ų4793.4 Ų93.449%0.48551%0.514SS..Hα-helixtrans-72.1-24.2173.500000113.1I10 M11 L16 Q17I10-G14 WeakPolarHBondContact O-CA 3.41Å; I10-G14 PolarHBondContact O-N 3.5Å; M11-G14 PolarHBondContact O-N 3.5Å; G14-L16 VanDerWaalsContact C-N 3.32Å; G14-Q17 PolarHBondContact O-N 2.93Å
15L39.5Very low58.9Low130 Ų13088.4 Ų88.468%0.68149%0.487SS*.THydrogen-bonded Turntrans-80.8-7.6168.6-74.9165000113.3M11 I12 F13 Q17M11-L15 WeakPolarHBondContact O-CB 3.32Å; M11-L15 WeakPolarHBondContact O-CD1 3.28Å; M11-L15 VanDerWaalsContact O-CG 3.26Å; M11-L15 WeakPolarHBondContact O-CG 3.35Å; M11-L15 PolarHBondContact O-N 2.88Å; I12-L15 PolarHBondContact O-N 2.96Å; F13-L15 VanDerWaalsContact C-N 3.3Å; L15-Q17 PolarHBondContact O-N 3.19Å
16L42.3Very low60.7Low126 Ų12688.4 Ų88.466%0.6648%0.48SS*.  trans-74.546.5153.8-83.783.4000109.8I12 F13 G14 A18I12-L16 WeakPolarHBondContact O-CD1 3.26Å; I12-L16 PolarHBondContact O-N 2.03Å; F13-L16 WeakPolarHBondContact O-CB 3.07Å; F13-L16 PolarHBondContact O-N 3.35Å; F13-L16 VanDerWaalsContact O-N 3.15Å; G14-L16 VanDerWaalsContact C-N 3.32Å; L16-A18 VanDerWaalsContact C-N 3.27Å; L16-A18 PolarHBondContact O-N 3.25Å
17Q42.2Very low62.5Low134 Ų13490.1 Ų90.163%0.62648%0.478SS*.  trans-60.3104151.1-82.1-180-21.200105.3G14 L15 H19G14-Q17 PolarHBondContact O-N 2.93Å; L15-Q17 PolarHBondContact O-N 3.19Å; Q17-H19 PolarHBondContact O-N 3.11Å; Q17-H19 PolarHBondContact O-ND1 3.47Å
18A45Very low64.4Low93 Ų9385.1 Ų85.177%0.76945%0.452SS*.  trans-55.891.8170.700000107.9L16 G20L16-A18 VanDerWaalsContact C-N 3.27Å; L16-A18 PolarHBondContact O-N 3.25Å; A18-G20 PolarHBondContact O-N 3.38Å
19H32.3Very low66.3Low127 Ų12783.1 Ų83.159%0.58844%0.435SS*.  trans-62.4104173.7-67-26.5000106.3Q17 N21Q17-H19 PolarHBondContact O-N 3.11Å; Q17-H19 PolarHBondContact O-ND1 3.47Å; H19-N21 VanDerWaalsContact C-N 3.32Å; H19-N21 PolarHBondContact O-N 2.96Å; H19-N21 PolarHBondContact O-ND2 3.36Å; H19-N21 PolarHBondContact O-OD1 2.03Å
20G36.5Very low68.2Low22 Ų2283.9 Ų83.923%0.22743%0.432CS..  trans-6391.4-176.500000110.9A18 S85A18-G20 PolarHBondContact O-N 3.38Å; G20-S85 WeakPolarHBondContact O-CB 3.24Å; G20-S85 PolarHBondContact O-N 3.42Å
21N60.4Low70Confident54 Ų5481.3 Ų81.329%0.28942%0.42SS..SBendtrans-134.9126.3176.756.536.9000106.4H19 V23 K82 F83H19-N21 VanDerWaalsContact C-N 3.32Å; H19-N21 PolarHBondContact O-N 2.96Å; H19-N21 PolarHBondContact O-ND2 3.36Å; H19-N21 PolarHBondContact O-OD1 2.03Å; N21-V23 WeakPolarHBondContact O-CG2 3.07Å; N21-V23 PolarHBondContact O-N 3.11Å; N21-K82 CarbonylContact C-O 3.52Å; N21-K82 VanDerWaalsContact C-O 3.29Å; N21-K82 WeakPolarHBondContact CA-O 3.34Å; N21-K82 WeakPolarHBondContact CB-O 3.29Å; N21-F83 HydrophobicContact CB-CB 4.25Å; N21-F83 HydrophobicContact CB-CD1 3.49Å; N21-F83 VanDerWaalsContact CB-CD1 3.49Å; N21-F83 HydrophobicContact CB-CE1 4.24Å; N21-F83 HydrophobicContact CB-CG 4.26Å; N21-F83 WeakPolarHBondContact ND2-CD1 3.47Å
22L87.9Confident72Confident58 Ų5875.9 Ų75.930%0.30439%0.394SS..SBendtrans55-7.9-170.5-124.892.2000117.8F25 R26 K82L22-F25 PolarHBondContact O-N 2.86Å; L22-R26 WeakPolarHBondContact O-CG 3.31Å; L22-R26 PolarHBondContact O-N 3.41Å; L22-K82 HydrophobicContact CD1-CB 4.28Å; L22-K82 HydrophobicContact CD1-CG 4.14Å; L22-K82 PolarHBondContact N-O 3.17Å
23V94.1Very high74.2Confident69 Ų6970.9 Ų70.942%0.41837%0.369SS..Hα-helixtrans-65.3-45.9-173.1170.70000111.1N21 F25 R26 R27N21-V23 WeakPolarHBondContact O-CG2 3.07Å; N21-V23 PolarHBondContact O-N 3.11Å; V23-F25 VanDerWaalsContact C-N 3.32Å; V23-F25 PolarHBondContact O-N 3.01Å; V23-R26 WeakPolarHBondContact O-CB 3.3Å; V23-R26 PolarHBondContact O-N 3.45Å; V23-R27 PolarHBondContact O-N 2.98Å
24E96.8Very high76.4Confident33 Ų3366.1 Ų66.115%0.15436%0.361CS..Hα-helixtrans-61.9-42.7179.1-66.382177.900110.9R26 R27 M28 Y86 F88E24-R26 PolarHBondContact O-N 2.9Å; E24-R27 WeakPolarHBondContact O-CB 3.41Å; E24-R27 PolarHBondContact O-N 3.3Å; E24-R27 VanDerWaalsContact O-N 3.16Å; E24-M28 WeakPolarHBondContact O-CG 3.37Å; E24-M28 PolarHBondContact O-N 2.95Å; E24-Y86 HydrophobicContact CB-CD2 4.13Å; E24-Y86 HydrophobicContact CB-CE1 4.04Å; E24-Y86 HydrophobicContact CB-CE2 3.41Å; E24-Y86 VanDerWaalsContact CB-CE2 3.41Å; E24-Y86 WeakPolarHBondContact CB-OH 3.19Å; E24-Y86 HydrophobicContact CG-CD2 4.3Å; E24-Y86 HydrophobicContact CG-CE2 4.06Å; E24-Y86 WeakPolarHBondContact CG-O 3.06Å; E24-F88 HydrophobicContact CB-CD1 4.28Å; E24-F88 HydrophobicContact CB-CE1 4Å; E24-F88 HydrophobicContact CG-CE1 4.37Å
25F97.5Very high78.9Confident18 Ų1866.2 Ų66.28%0.07935%0.348CS..Hα-helixtrans-62-45.7176.5-172.8-152.3000111.6L22 V23 R27 M28 I29 H67 Y86 D111 A114 A115 F118L22-F25 PolarHBondContact O-N 2.86Å; V23-F25 VanDerWaalsContact C-N 3.32Å; V23-F25 PolarHBondContact O-N 3.01Å; F25-R27 PolarHBondContact O-N 3.39Å; F25-M28 WeakPolarHBondContact O-CB 3.49Å; F25-M28 PolarHBondContact O-N 2.98Å; F25-M28 VanDerWaalsContact O-N 3.13Å; F25-I29 HydrophobicContact CD1-CD1 4.09Å; F25-I29 HydrophobicContact CD2-CD1 3.9Å; F25-I29 HydrophobicContact CD2-CG1 3.92Å; F25-I29 HydrophobicContact CE1-CD1 3.88Å; F25-I29 HydrophobicContact CE2-CD1 3.67Å; F25-I29 HydrophobicContact CE2-CG1 3.7Å; F25-I29 HydrophobicContact CG-CD1 4.11Å; F25-I29 HydrophobicContact CZ-CD1 3.68Å; F25-I29 HydrophobicContact CZ-CG1 4.19Å; F25-I29 WeakPolarHBondContact O-CG1 3.28Å; F25-I29 PolarHBondContact O-N 2.92Å; F25-H67 AromaticContact CE1-CE1 3.45Å; F25-H67 VanDerWaalsContact CE1-CE1 3.45Å; F25-H67 WeakPolarHBondContact CE1-CE1 3.03Å; F25-H67 AromaticContact CE1-ND1 3.98Å; F25-H67 AromaticContact CE1-NE2 3.86Å; F25-H67 AromaticContact CZ-CE1 3.85Å; F25-H67 AromaticContact CZ-NE2 3.9Å; F25-Y86 PolarHBondContact N-OH 3.48Å; F25-D111 HydrophobicContact CB-CB 4.3Å; F25-D111 WeakPolarHBondContact CB-OD2 3.2Å; F25-D111 HydrophobicContact CD2-CB 3.61Å; F25-D111 HydrophobicContact CE2-CB 4.18Å; F25-D111 WeakPolarHBondContact CE2-O 3.06Å; F25-D111 HydrophobicContact CG-CB 4.11Å; F25-A114 HydrophobicContact CE2-CB 3.81Å; F25-A114 HydrophobicContact CZ-CB 3.72Å; F25-A115 HydrophobicContact CE2-CB 4.5Å; F25-F118 HydrophobicContact CE2-CE2 4.29Å; F25-F118 AromaticContact CZ-CE2 3.81Å; F25-F118 HydrophobicContact CZ-CE2 3.81Å; F25-F118 HydrophobicContact CZ-CZ 4.42Å
26R97.4Very high81.7Confident115 Ų11565.1 Ų65.143%0.43434%0.339SS..Hα-helixtrans-57.6-40.5175.7-70.8170.8179.3171.82.1111.3L22 V23 E24 I29 K30 A37L22-R26 WeakPolarHBondContact O-CG 3.31Å; L22-R26 PolarHBondContact O-N 3.41Å; V23-R26 WeakPolarHBondContact O-CB 3.3Å; V23-R26 PolarHBondContact O-N 3.45Å; E24-R26 PolarHBondContact O-N 2.9Å; R26-I29 PolarHBondContact O-N 3.41Å; R26-K30 WeakPolarHBondContact O-CB 3.45Å; R26-K30 PolarHBondContact O-N 3.14Å; R26-A37 HydrophobicContact CB-CB 3.86Å; R26-A37 HydrophobicContact CG-CB 3.95Å
27R97.8Very high84.2Confident148 Ų14859.4 Ų59.456%0.55831%0.31SS*.Hα-helixtrans-64.8-44.3175.7-169.9179174.8179.90.4111.7V23 E24 F25 I29 K30 L31 F88V23-R27 PolarHBondContact O-N 2.98Å; E24-R27 WeakPolarHBondContact O-CB 3.41Å; E24-R27 PolarHBondContact O-N 3.3Å; E24-R27 VanDerWaalsContact O-N 3.16Å; F25-R27 PolarHBondContact O-N 3.39Å; R27-I29 PolarHBondContact O-N 2.04Å; R27-K30 PolarHBondContact O-N 2.95Å; R27-L31 HydrophobicContact CG-CD1 4.1Å; R27-L31 HydrophobicContact CG-CG 4.49Å; R27-L31 WeakPolarHBondContact O-CB 3.39Å; R27-L31 VanDerWaalsContact O-CG 3.25Å; R27-L31 WeakPolarHBondContact O-CG 3.04Å; R27-L31 PolarHBondContact O-N 2.94Å; R27-F88 HydrophobicContact CB-CE1 4.44Å; R27-F88 HydrophobicContact CB-CZ 4.02Å; R27-F88 HydrophobicContact CG-CZ 3.85Å
28M98.5Very high86.7Confident0 Ų055.1 Ų55.10%030%0.298CS..Hα-helixtrans-60.4-44.2175.3-70.2-172.7-178.900112.4E24 F25 L31 T32 Y86 F88 I95 D111 K112 A115E24-M28 WeakPolarHBondContact O-CG 3.37Å; E24-M28 PolarHBondContact O-N 2.95Å; F25-M28 WeakPolarHBondContact O-CB 3.49Å; F25-M28 PolarHBondContact O-N 2.98Å; F25-M28 VanDerWaalsContact O-N 3.13Å; M28-L31 PolarHBondContact O-N 3.15Å; M28-T32 WeakPolarHBondContact O-CB 3.49Å; M28-T32 WeakPolarHBondContact O-CG2 3.06Å; M28-T32 PolarHBondContact O-N 3.49Å; M28-T32 PolarHBondContact O-OG1 3.45Å; M28-Y86 HydrophobicContact CE-CD2 4.48Å; M28-Y86 HydrophobicContact CE-CE2 3.52Å; M28-F88 HydrophobicContact CE-CB 3.65Å; M28-F88 HydrophobicContact CE-CD1 3.57Å; M28-F88 HydrophobicContact CE-CD2 3.89Å; M28-F88 HydrophobicContact CE-CE1 4.11Å; M28-F88 HydrophobicContact CE-CE2 4.4Å; M28-F88 HydrophobicContact CE-CG 3.43Å; M28-F88 VanDerWaalsContact CE-CG 3.43Å; M28-F88 HydrophobicContact CE-CZ 4.49Å; M28-F88 HydrophobicContact CG-CD1 4.45Å; M28-F88 HydrophobicContact CG-CD2 4.32Å; M28-F88 HydrophobicContact CG-CE1 4.08Å; M28-F88 HydrophobicContact CG-CE2 3.95Å; M28-F88 HydrophobicContact CG-CZ 3.79Å; M28-I95 HydrophobicContact CB-CD1 3.67Å; M28-I95 HydrophobicContact CE-CG2 3.71Å; M28-I95 HydrophobicContact CG-CD1 3.67Å; M28-I95 HydrophobicContact CG-CG1 4.44Å; M28-I95 HydrophobicContact CG-CG2 4.41Å; M28-I95 HydrophobicContact SD-CD1 4.09Å; M28-I95 HydrophobicContact SD-CG2 4.1Å; M28-D111 HydrophobicContact SD-CB 4Å; M28-K112 HydrophobicContact SD-CB 4.13Å; M28-A115 HydrophobicContact CB-CB 3.84Å
29I98.6Very high89Confident5 Ų555.3 Ų55.33%0.02629%0.285CS..Hα-helixtrans-61.6-46176.6-66.6169.2000110.5F25 R26 R27 L31 T32 T33 A37 Y41 A115 F118F25-I29 HydrophobicContact CD1-CD1 4.09Å; F25-I29 HydrophobicContact CD2-CD1 3.9Å; F25-I29 HydrophobicContact CD2-CG1 3.92Å; F25-I29 HydrophobicContact CE1-CD1 3.88Å; F25-I29 HydrophobicContact CE2-CD1 3.67Å; F25-I29 HydrophobicContact CE2-CG1 3.7Å; F25-I29 HydrophobicContact CG-CD1 4.11Å; F25-I29 HydrophobicContact CZ-CD1 3.68Å; F25-I29 HydrophobicContact CZ-CG1 4.19Å; F25-I29 WeakPolarHBondContact O-CG1 3.28Å; F25-I29 PolarHBondContact O-N 2.92Å; R26-I29 PolarHBondContact O-N 3.41Å; R27-I29 PolarHBondContact O-N 2.04Å; I29-L31 PolarHBondContact O-N 2.85Å; I29-T32 PolarHBondContact O-N 3.1Å; I29-T32 PolarHBondContact O-OG1 3.4Å; I29-T33 HydrophobicContact CG2-CG2 4.32Å; I29-T33 WeakPolarHBondContact O-CB 3.49Å; I29-T33 WeakPolarHBondContact O-CG2 3.16Å; I29-T33 PolarHBondContact O-N 3.5Å; I29-T33 PolarHBondContact O-OG1 3.29Å; I29-A37 HydrophobicContact CB-CB 3.73Å; I29-A37 HydrophobicContact CD1-CB 3.98Å; I29-A37 HydrophobicContact CG1-CB 4.47Å; I29-A37 HydrophobicContact CG2-CB 3.63Å; I29-Y41 HydrophobicContact CG2-CD2 3.43Å; I29-Y41 VanDerWaalsContact CG2-CD2 3.43Å; I29-Y41 HydrophobicContact CG2-CE2 3.46Å; I29-Y41 VanDerWaalsContact CG2-CE2 3.46Å; I29-Y41 HydrophobicContact CG2-CG 4.45Å; I29-A115 HydrophobicContact CG1-CB 4.39Å; I29-F118 HydrophobicContact CD1-CD2 4.25Å; I29-F118 HydrophobicContact CD1-CE2 3.86Å; I29-F118 HydrophobicContact CG1-CD2 3.95Å; I29-F118 HydrophobicContact CG1-CE2 4.02Å
30K98.5Very high92.2Very high86 Ų8649.8 Ų49.837%0.37426%0.261SS..Hα-helixtrans-60.9-45.2178-178.764.5179.8-176.30111.3R26 R27 T32 G34 K35 E36R26-K30 WeakPolarHBondContact O-CB 3.45Å; R26-K30 PolarHBondContact O-N 3.14Å; R27-K30 PolarHBondContact O-N 2.95Å; K30-T32 PolarHBondContact O-N 3.28Å; K30-G34 PolarHBondContact NZ-O 3.05Å; K30-G34 WeakPolarHBondContact O-CA 3.49Å; K30-G34 PolarHBondContact O-N 3.49Å; K30-K35 VanDerWaalsContact CD-O 3.24Å; K30-K35 WeakPolarHBondContact CD-O 2.93Å; K30-E36 VanDerWaalsContact CE-OE1 3.24Å; K30-E36 WeakPolarHBondContact CE-OE1 3.12Å; K30-E36 IonicContact NZ-OE1 2.66Å; K30-E36 PolarHBondContact NZ-OE1 2.91Å
31L98.5Very high95.1Very high56 Ų5649.1 Ų49.129%0.29325%0.251SS..Hα-helixtrans-63-39.8178.9-74.7168.8000113.2R27 M28 I29 F88 N90R27-L31 HydrophobicContact CG-CD1 4.1Å; R27-L31 HydrophobicContact CG-CG 4.49Å; R27-L31 WeakPolarHBondContact O-CB 3.39Å; R27-L31 VanDerWaalsContact O-CG 3.25Å; R27-L31 WeakPolarHBondContact O-CG 3.04Å; R27-L31 PolarHBondContact O-N 2.94Å; M28-L31 PolarHBondContact O-N 3.15Å; I29-L31 PolarHBondContact O-N 2.85Å; L31-F88 HydrophobicContact CD1-CE2 3.83Å; L31-F88 HydrophobicContact CD1-CZ 4.19Å; L31-N90 HydrophobicContact CD1-CB 4Å
32T98.7Very high96.8Very high19 Ų1947.6 Ų47.612%0.11725%0.248CC..Hα-helixtrans-88.8-29.4-173.353.20000113.3M28 I29 K30 I95 A115 Y116 A119M28-T32 WeakPolarHBondContact O-CB 3.49Å; M28-T32 WeakPolarHBondContact O-CG2 3.06Å; M28-T32 PolarHBondContact O-N 3.49Å; M28-T32 PolarHBondContact O-OG1 3.45Å; I29-T32 PolarHBondContact O-N 3.1Å; I29-T32 PolarHBondContact O-OG1 3.4Å; K30-T32 PolarHBondContact O-N 3.28Å; T32-I95 HydrophobicContact CG2-CD1 3.51Å; T32-I95 HydrophobicContact CG2-CG1 4.36Å; T32-A115 HydrophobicContact CG2-CB 4.26Å; T32-A115 PolarHBondContact OG1-O 3.42Å; T32-Y116 HydrophobicContact CG2-CD1 3.69Å; T32-Y116 HydrophobicContact CG2-CE1 3.6Å; T32-A119 WeakPolarHBondContact O-CB 3.47Å
33T98.4Very high97.2Very high3 Ų351 Ų512%0.01826%0.261CS..Hα-helixtrans-111.9-20.6-174.374.60000113.6I29 K35 Y41 F118 A119 K122I29-T33 HydrophobicContact CG2-CG2 4.32Å; I29-T33 WeakPolarHBondContact O-CB 3.49Å; I29-T33 WeakPolarHBondContact O-CG2 3.16Å; I29-T33 PolarHBondContact O-N 3.5Å; I29-T33 PolarHBondContact O-OG1 3.29Å; T33-K35 PolarHBondContact O-N 2.94Å; T33-K35 PolarHBondContact OG1-N 2.03Å; T33-Y41 HydrophobicContact CG2-CE2 4.23Å; T33-Y41 WeakPolarHBondContact CG2-OH 3.02Å; T33-F118 HydrophobicContact CG2-CB 3.75Å; T33-A119 HydrophobicContact CG2-CB 4.28Å; T33-K122 WeakPolarHBondContact O-CE 3.34Å; T33-K122 PolarHBondContact O-NZ 3.42Å
34G98.3Very high97.4Very high46 Ų4647.8 Ų47.847%0.47424%0.241SC..  trans76.3-6-171.100000114.7K30K30-G34 PolarHBondContact NZ-O 3.05Å; K30-G34 WeakPolarHBondContact O-CA 3.49Å; K30-G34 PolarHBondContact O-N 3.49Å
35K98Very high97.4Very high49 Ų4946.2 Ų46.221%0.21324%0.235CC..SBendtrans-90151.4-174.8-65.7179.7-176.8-86.70112.4K30 T33 A37 Y41 Y125K30-K35 VanDerWaalsContact CD-O 3.24Å; K30-K35 WeakPolarHBondContact CD-O 2.93Å; T33-K35 PolarHBondContact O-N 2.94Å; T33-K35 PolarHBondContact OG1-N 2.03Å; K35-A37 PolarHBondContact O-N 3.36Å; K35-Y41 HydrophobicContact CB-CE2 4.06Å; K35-Y41 HydrophobicContact CD-CE2 3.91Å; K35-Y41 WeakPolarHBondContact CD-OH 3.41Å; K35-Y125 HydrophobicContact CD-CD2 4.47Å; K35-Y125 HydrophobicContact CD-CE2 4.27Å
36E97.6Very high97.5Very high106 Ų10645.4 Ų45.450%0.49523%0.231SC..  trans-67.4110.2169.2-69.2-49.8130.400110K30 A38 L39 S40K30-E36 VanDerWaalsContact CE-OE1 3.24Å; K30-E36 WeakPolarHBondContact CE-OE1 3.12Å; K30-E36 IonicContact NZ-OE1 2.66Å; K30-E36 PolarHBondContact NZ-OE1 2.91Å; E36-A38 PolarHBondContact O-N 3.36Å; E36-L39 HydrophobicContact CB-CB 4.39Å; E36-L39 HydrophobicContact CB-CD1 4.32Å; E36-L39 PolarHBondContact O-N 3.28Å; E36-S40 WeakPolarHBondContact O-CB 3.4Å; E36-S40 PolarHBondContact O-N 3.15Å; E36-S40 PolarHBondContact O-OG 3Å
37A96.4Very high97.5Very high7 Ų740.2 Ų40.26%0.05821%0.212CC..Hα-helixtrans-61.5-48.5-165.200000113.5R26 I29 K35 L39 S40 Y41 G42R26-A37 HydrophobicContact CB-CB 3.86Å; R26-A37 HydrophobicContact CG-CB 3.95Å; I29-A37 HydrophobicContact CB-CB 3.73Å; I29-A37 HydrophobicContact CD1-CB 3.98Å; I29-A37 HydrophobicContact CG1-CB 4.47Å; I29-A37 HydrophobicContact CG2-CB 3.63Å; K35-A37 PolarHBondContact O-N 3.36Å; A37-L39 VanDerWaalsContact C-N 3.34Å; A37-L39 PolarHBondContact O-N 3.06Å; A37-S40 PolarHBondContact O-N 3.38Å; A37-Y41 PolarHBondContact O-N 3.29Å; A37-G42 PolarHBondContact O-N 3.41Å
38A93.5Very high97.5Very high44 Ų4433.7 Ų33.736%0.36419%0.189SC..Hα-helixtrans-61.5-42.1-178.500000112.1E36 G42E36-A38 PolarHBondContact O-N 3.36Å; A38-G42 WeakPolarHBondContact O-CA 3.2Å; A38-G42 PolarHBondContact O-N 3.32Å
39L94.3Very high97.2Very high96 Ų9635.5 Ų35.550%0.50321%0.207SC..Hα-helixtrans-76.7-36.8-179.2-62178.6000112.5E36 A37 Q130 Y131E36-L39 HydrophobicContact CB-CB 4.39Å; E36-L39 HydrophobicContact CB-CD1 4.32Å; E36-L39 PolarHBondContact O-N 3.28Å; A37-L39 VanDerWaalsContact C-N 3.34Å; A37-L39 PolarHBondContact O-N 3.06Å; L39-Q130 WeakPolarHBondContact O-CG 3.26Å; L39-Q130 PolarHBondContact O-NE2 2.91Å; L39-Y131 PolarHBondContact O-OH 2.92Å
40S97.7Very high96.5Very high11 Ų1140.9 Ų40.98%0.07724%0.24CC..Hα-helixtrans-88.6-34-171.2-52.40000113.2E36 A37 Y44 Y125E36-S40 WeakPolarHBondContact O-CB 3.4Å; E36-S40 PolarHBondContact O-N 3.15Å; E36-S40 PolarHBondContact O-OG 3Å; A37-S40 PolarHBondContact O-N 3.38Å; S40-Y44 WeakPolarHBondContact O-CD2 3.32Å; S40-Y125 WeakPolarHBondContact CA-OH 3.44Å; S40-Y125 PolarHBondContact O-OH 2.72Å
41Y97.9Very high95.6Very high8 Ų838.8 Ų38.83%0.03124%0.243CC..Hα-helixtrans-122.6-13.5-173.6-59.2-80.8000113I29 T33 K35 A37 F43 Y44 C48 T60 F118 Y125I29-Y41 HydrophobicContact CG2-CD2 3.43Å; I29-Y41 VanDerWaalsContact CG2-CD2 3.43Å; I29-Y41 HydrophobicContact CG2-CE2 3.46Å; I29-Y41 VanDerWaalsContact CG2-CE2 3.46Å; I29-Y41 HydrophobicContact CG2-CG 4.45Å; T33-Y41 HydrophobicContact CG2-CE2 4.23Å; T33-Y41 WeakPolarHBondContact CG2-OH 3.02Å; K35-Y41 HydrophobicContact CB-CE2 4.06Å; K35-Y41 HydrophobicContact CD-CE2 3.91Å; K35-Y41 WeakPolarHBondContact CD-OH 3.41Å; A37-Y41 PolarHBondContact O-N 3.29Å; Y41-F43 PolarHBondContact O-N 2.87Å; Y41-Y44 PolarHBondContact O-N 2.74Å; Y41-C48 WeakPolarHBondContact O-CB 3.33Å; Y41-T60 HydrophobicContact CD1-CG2 3.82Å; Y41-T60 HydrophobicContact CE1-CG2 3.67Å; Y41-F118 AromaticContact CD1-CD1 3.97Å; Y41-F118 HydrophobicContact CD1-CD1 3.97Å; Y41-F118 HydrophobicContact CD1-CD2 4.27Å; Y41-F118 HydrophobicContact CD1-CE1 4.13Å; Y41-F118 HydrophobicContact CD1-CE2 4.44Å; Y41-F118 HydrophobicContact CD1-CG 4.04Å; Y41-F118 HydrophobicContact CD1-CZ 4.38Å; Y41-F118 HydrophobicContact CE1-CB 3.86Å; Y41-F118 AromaticContact CE1-CD1 3.91Å; Y41-F118 HydrophobicContact CE1-CD1 3.91Å; Y41-F118 HydrophobicContact CE1-CD2 4.34Å; Y41-F118 AromaticContact CE1-CG 3.8Å; Y41-F118 HydrophobicContact CE1-CG 3.8Å; Y41-F118 HydrophobicContact CG-CD2 4.45Å; Y41-F118 HydrophobicContact CG-CE2 4.47Å; Y41-Y125 HydrophobicContact CD1-CE2 4.16Å; Y41-Y125 AromaticContact CE1-CD2 3.8Å; Y41-Y125 HydrophobicContact CE1-CD2 3.8Å; Y41-Y125 AromaticContact CE1-CE2 3.7Å; Y41-Y125 HydrophobicContact CE1-CE2 3.7Å
42G95.8Very high95.1Very high22 Ų2237.8 Ų37.823%0.22725%0.246CC..THydrogen-bonded Turntrans-66.5-18-176.400000115.2A37 A38 G49A37-G42 PolarHBondContact O-N 3.41Å; A38-G42 WeakPolarHBondContact O-CA 3.2Å; A38-G42 PolarHBondContact O-N 3.32Å; G42-G49 WeakPolarHBondContact O-CA 3.43Å
43F96.2Very high95Very high131 Ų13141.8 Ų41.858%0.57526%0.262SS*.BIsolated β-bridgetrans-138.823.6-179.2-53.9-78.9000111.9Y41 Q130 Y131 Y132Y41-F43 PolarHBondContact O-N 2.87Å; F43-Q130 CarbonylContact C-O 3.58Å; F43-Q130 CarbonylContact O-C 3.29Å; F43-Y131 HydrophobicContact CB-CD1 4.23Å; F43-Y131 HydrophobicContact CD2-CD1 4.15Å; F43-Y131 HydrophobicContact CD2-CE1 4.26Å; F43-Y132 PolarHBondContact O-N 3.35Å; F43-Y132 VanDerWaalsContact O-N 3.15Å
44Y98.4Very high94.9Very high0 Ų041.9 Ų41.90%026%0.263CS..  trans-79.7126.3-172.9-169.5-76.8000111.4S40 Y41 C48 D58 T60 D61 Y125 N126 Y129 Q130S40-Y44 WeakPolarHBondContact O-CD2 3.32Å; Y41-Y44 PolarHBondContact O-N 2.74Å; Y44-C48 WeakPolarHBondContact O-CB 3.35Å; Y44-C48 PolarHBondContact O-N 2.98Å; Y44-C48 PolarHBondContact O-SG 3.28Å; Y44-C48 VanDerWaalsContact O-SG 3.38Å; Y44-D58 WeakPolarHBondContact CE1-OD1 3.39Å; Y44-D58 WeakPolarHBondContact CE1-OD2 3.48Å; Y44-D58 PolarHBondContact OH-OD2 3.08Å; Y44-T60 HydrophobicContact CD1-CG2 3.74Å; Y44-T60 HydrophobicContact CE1-CG2 3.67Å; Y44-T60 HydrophobicContact CE2-CG2 4.46Å; Y44-T60 HydrophobicContact CG-CG2 4.2Å; Y44-D61 HydrophobicContact CD1-CB 4.46Å; Y44-Y125 HydrophobicContact CD2-CD2 4.17Å; Y44-Y125 AromaticContact CD2-CE2 3.45Å; Y44-Y125 HydrophobicContact CD2-CE2 3.45Å; Y44-Y125 VanDerWaalsContact CD2-CE2 3.45Å; Y44-Y125 AromaticContact CD2-CZ 3.71Å; Y44-Y125 HydrophobicContact CE2-CD1 4.35Å; Y44-Y125 AromaticContact CE2-CD2 3.61Å; Y44-Y125 HydrophobicContact CE2-CD2 3.61Å; Y44-Y125 HydrophobicContact CE2-CE1 4.06Å; Y44-Y125 AromaticContact CE2-CE2 3.28Å; Y44-Y125 HydrophobicContact CE2-CE2 3.28Å; Y44-Y125 HydrophobicContact CE2-CG 4.14Å; Y44-Y125 AromaticContact CE2-CZ 3.52Å; Y44-N126 VanDerWaalsContact CE2-O 3.24Å; Y44-N126 WeakPolarHBondContact CE2-O 3.01Å; Y44-N126 PolarHBondContact OH-N 2.87Å; Y44-N126 PolarHBondContact OH-O 3.49Å; Y44-Y129 CarbonylContact C-O 3.17Å; Y44-Y129 WeakPolarHBondContact CA-O 3.46Å; Y44-Y129 HydrophobicContact CE1-CD2 4.37Å; Y44-Q130 HydrophobicContact CD2-CB 4.41Å
45G98.4Very high94.9Very high1 Ų141.6 Ų41.61%0.0126%0.257CS..THydrogen-bonded Turntrans63.6-134.9175.300000112.6Y129 Y132G45-Y129 PolarHBondContact N-O 3.48Å; G45-Y132 WeakPolarHBondContact O-CB 3.39Å
46C98.3Very high94.9Very high1 Ų140.2 Ų40.21%0.00725%0.253CS..THydrogen-bonded Turntrans-113.4-12.8-172.7-73.70000114.5G52 K53 K57 D61 C137C46-G52 WeakPolarHBondContact O-CA 3.42Å; C46-K53 WeakPolarHBondContact CB-O 3.28Å; C46-K53 PolarHBondContact O-N 3.03Å; C46-K57 WeakPolarHBondContact SG-CE 3.4Å; C46-D61 VanDerWaalsContact N-CG 3.27Å; C46-D61 PolarHBondContact N-OD1 3.39Å; C46-D61 VanDerWaalsContact N-OD1 3.1Å; C46-D61 PolarHBondContact N-OD2 2.91Å; C46-C137 WeakPolarHBondContact CA-SG 3.48Å; C46-C137 HydrophobicContact CB-CB 3.82Å; C46-C137 WeakPolarHBondContact CB-SG 3.33Å; C46-C137 VanDerWaalsContact SG-CA 3.57Å; C46-C137 WeakPolarHBondContact SG-CB 3.3Å; C46-C137 CovalentContact SG-SG 2.03Å; C46-C137 PolarHBondContact SG-SG 3Å
47H98.1Very high94.9Very high6 Ų638.3 Ų38.33%0.02824%0.243CC..THydrogen-bonded Turntrans-128.3-18.5-173.8-63.1-95.6000113.4G49 G54 D61 C64 V65H47-G49 PolarHBondContact O-N 3.37Å; H47-G54 PolarHBondContact CE1-O 2.95Å; H47-G54 PolarHBondContact NE2-O 3.24Å; H47-D61 WeakPolarHBondContact CA-OD1 3.03Å; H47-D61 WeakPolarHBondContact CB-OD1 3.4Å; H47-D61 IonicContact CD2-OD1 3.84Å; H47-D61 IonicContact CD2-OD2 3.88Å; H47-D61 PolarHBondContact N-OD1 3.34Å; H47-C64 HydrophobicContact CB-CB 4.01Å; H47-V65 HydrophobicContact CB-CG2 3.88Å; H47-V65 VanDerWaalsContact CG-CG2 3.45Å
48C97.4Very high95Very high11 Ų1139.1 Ų39.17%0.07425%0.246CC..SBendtrans-76.3124.1176-49.60000111.3Y41 Y44 C64Y41-C48 WeakPolarHBondContact O-CB 3.33Å; Y44-C48 WeakPolarHBondContact O-CB 3.35Å; Y44-C48 PolarHBondContact O-N 2.98Å; Y44-C48 PolarHBondContact O-SG 3.28Å; Y44-C48 VanDerWaalsContact O-SG 3.38Å; C48-C64 WeakPolarHBondContact CA-SG 3.31Å; C48-C64 HydrophobicContact CB-CB 3.78Å; C48-C64 WeakPolarHBondContact CB-SG 3.41Å; C48-C64 WeakPolarHBondContact SG-CB 3.33Å; C48-C64 CovalentContact SG-SG 2.02Å; C48-C64 PolarHBondContact SG-SG 3.47Å
49G91.6Very high95.3Very high37 Ų3738.7 Ų38.738%0.38124%0.242SC..SBendtrans117-13317900000112.7G42 H47G42-G49 WeakPolarHBondContact O-CA 3.43Å; H47-G49 PolarHBondContact O-N 3.37Å
50V85.1Confident95.5Very high118 Ų11834.1 Ų34.172%0.71522%0.218SC*.SBendtrans-100.3119.4179.1-1800000110.1
51G79.2Confident95.6Very high43 Ų4333.6 Ų33.644%0.44322%0.215SC..  trans87-172.7-179.900000112
52G88.7Confident95.6Very high35 Ų3540.4 Ų40.436%0.36124%0.24SC..  trans-179.9127.3178.500000110.5C46C46-G52 WeakPolarHBondContact O-CA 3.42Å
53K95Very high95.7Very high103 Ų10339.4 Ų39.445%0.44823%0.23SC..  trans-150.9155.9175.673178.7-175.8178.90111.9C46 N134 C137 T141C46-K53 WeakPolarHBondContact CB-O 3.28Å; C46-K53 PolarHBondContact O-N 3.03Å; K53-N134 WeakPolarHBondContact CE-O 3.25Å; K53-C137 HydrophobicContact CG-CB 4.06Å; K53-C137 WeakPolarHBondContact O-CB 3.17Å; K53-T141 WeakPolarHBondContact CA-OG1 3.18Å
54G97.3Very high95.8Very high4 Ų433.5 Ų33.54%0.04121%0.205CC..SBendtrans75.5-177.3178.900000113.1H47 R138 G139 S140 T141H47-G54 PolarHBondContact CE1-O 2.95Å; H47-G54 PolarHBondContact NE2-O 3.24Å; G54-R138 CarbonylContact C-O 3.42Å; G54-R138 WeakPolarHBondContact CA-O 3.42Å; G54-G139 WeakPolarHBondContact CA-O 3.38Å; G54-S140 CarbonylContact C-O 3.52Å; G54-T141 PolarHBondContact N-OG1 3.23Å
55A98.1Very high95.9Very high41 Ų4134.3 Ų34.334%0.33921%0.21SC..SBendtrans-73.1138.7178.700000110.9R138 S140A55-R138 PolarHBondContact N-O 3.08Å; A55-S140 PolarHBondContact N-O 3.43Å
56P98.3Very high95.9Very high20 Ų2039.4 Ų39.413%0.1324%0.236CC..  trans-66.8140.2176.628.3-34.2000111D61 R62 V65 P142P56-D61 WeakPolarHBondContact CA-OD2 3.2Å; P56-D61 HydrophobicContact CB-CB 4.06Å; P56-R62 HydrophobicContact CB-CG 3.75Å; P56-R62 HydrophobicContact CG-CG 3.53Å; P56-V65 HydrophobicContact CB-CG2 4.07Å; P56-V65 HydrophobicContact CG-CG2 4.34Å; P56-P142 HydrophobicContact CG-CG 4.28Å
57K98.4Very high95.8Very high65 Ų6540.2 Ų40.228%0.28324%0.239SC..SBendtrans-71.1-37.4-172.5-66-55.9-174.21770114.2C46 D61 Y129 Y132C46-K57 WeakPolarHBondContact SG-CE 3.4Å; K57-D61 HydrophobicContact CB-CB 4.44Å; K57-D61 PolarHBondContact N-OD2 2.97Å; K57-Y129 HydrophobicContact CB-CD1 4.38Å; K57-Y129 HydrophobicContact CB-CD2 3.9Å; K57-Y129 HydrophobicContact CB-CE1 4.4Å; K57-Y129 HydrophobicContact CB-CE2 3.91Å; K57-Y129 HydrophobicContact CB-CG 4.16Å; K57-Y129 HydrophobicContact CG-CD1 4.34Å; K57-Y129 HydrophobicContact CG-CE1 4.44Å; K57-Y129 HydrophobicContact CG-CG 4.48Å; K57-Y132 HydrophobicContact CD-CE1 4.42Å; K57-Y132 WeakPolarHBondContact CE-OH 3.4Å; K57-Y132 PolarHBondContact NZ-OH 2.91Å
58D98.6Very high95.8Very high25 Ų2541.5 Ų41.513%0.13425%0.246CC..SBendtrans-157-169-178.863.819.6000110.9Y44 T60 D61 R62 Y129Y44-D58 WeakPolarHBondContact CE1-OD1 3.39Å; Y44-D58 WeakPolarHBondContact CE1-OD2 3.48Å; Y44-D58 PolarHBondContact OH-OD2 3.08Å; D58-T60 VanDerWaalsContact C-N 3.32Å; D58-T60 PolarHBondContact O-N 3.13Å; D58-T60 WeakPolarHBondContact OD1-CA 3.5Å; D58-T60 VanDerWaalsContact OD1-CB 3.29Å; D58-T60 WeakPolarHBondContact OD1-CB 3.02Å; D58-T60 PolarHBondContact OD1-N 2.03Å; D58-D61 PolarHBondContact O-N 3.34Å; D58-D61 PolarHBondContact OD1-N 3.4Å; D58-R62 WeakPolarHBondContact O-CG 3.49Å; D58-R62 PolarHBondContact O-N 3.35Å; D58-Y129 WeakPolarHBondContact OD2-CD2 3.36Å
59A98.8Very high95.8Very high34 Ų3441.6 Ų41.628%0.28125%0.247SC..Hα-helixtrans-67.2-29.817900000113.5R62 C63 N121A59-R62 PolarHBondContact O-N 3.33Å; A59-C63 PolarHBondContact O-N 2.87Å; A59-C63 PolarHBondContact O-SG 2.91Å; A59-N121 HydrophobicContact CB-CB 4.14Å; A59-N121 WeakPolarHBondContact CB-OD1 2.99Å
60T98.8Very high96.1Very high0 Ų041 Ų410%024%0.237CC..Hα-helixtrans-66.3-45.9174-63.10000110.2Y41 Y44 D58 R62 C63 F118 Y125Y41-T60 HydrophobicContact CD1-CG2 3.82Å; Y41-T60 HydrophobicContact CE1-CG2 3.67Å; Y44-T60 HydrophobicContact CD1-CG2 3.74Å; Y44-T60 HydrophobicContact CE1-CG2 3.67Å; Y44-T60 HydrophobicContact CE2-CG2 4.46Å; Y44-T60 HydrophobicContact CG-CG2 4.2Å; D58-T60 VanDerWaalsContact C-N 3.32Å; D58-T60 PolarHBondContact O-N 3.13Å; D58-T60 WeakPolarHBondContact OD1-CA 3.5Å; D58-T60 VanDerWaalsContact OD1-CB 3.29Å; D58-T60 WeakPolarHBondContact OD1-CB 3.02Å; D58-T60 PolarHBondContact OD1-N 2.03Å; T60-R62 VanDerWaalsContact C-N 3.31Å; T60-R62 PolarHBondContact O-N 3.16Å; T60-C63 WeakPolarHBondContact O-CB 3.3Å; T60-C63 PolarHBondContact O-N 3.36Å; T60-C63 VanDerWaalsContact O-N 3.09Å; T60-F118 HydrophobicContact CG2-CD1 3.92Å; T60-F118 HydrophobicContact CG2-CE1 4.21Å; T60-Y125 HydrophobicContact CG2-CD2 4.38Å
61D98.7Very high96.7Very high0 Ų036 Ų360%021%0.205CC..Hα-helixtrans-66.6-33.5178.3-161.721000111.8Y44 C46 H47 P56 K57 D58 C63 C64 V65Y44-D61 HydrophobicContact CD1-CB 4.46Å; C46-D61 VanDerWaalsContact N-CG 3.27Å; C46-D61 PolarHBondContact N-OD1 3.39Å; C46-D61 VanDerWaalsContact N-OD1 3.1Å; C46-D61 PolarHBondContact N-OD2 2.91Å; H47-D61 WeakPolarHBondContact CA-OD1 3.03Å; H47-D61 WeakPolarHBondContact CB-OD1 3.4Å; H47-D61 IonicContact CD2-OD1 3.84Å; H47-D61 IonicContact CD2-OD2 3.88Å; H47-D61 PolarHBondContact N-OD1 3.34Å; P56-D61 WeakPolarHBondContact CA-OD2 3.2Å; P56-D61 HydrophobicContact CB-CB 4.06Å; K57-D61 HydrophobicContact CB-CB 4.44Å; K57-D61 PolarHBondContact N-OD2 2.97Å; D58-D61 PolarHBondContact O-N 3.34Å; D58-D61 PolarHBondContact OD1-N 3.4Å; D61-C63 VanDerWaalsContact C-N 3.29Å; D61-C63 PolarHBondContact O-N 2.86Å; D61-C64 WeakPolarHBondContact O-CB 3.32Å; D61-C64 PolarHBondContact O-N 2.71Å; D61-C64 VanDerWaalsContact O-N 3.09Å; D61-V65 PolarHBondContact O-N 3.17Å; D61-V65 VanDerWaalsContact O-N 3.17Å
62R98.6Very high97.5Very high151 Ų15138.8 Ų38.857%0.5721%0.205SC*.Hα-helixtrans-63-32.3170.8-73173.4-161.3-115.33.1113P56 D58 A59 T60 C64 V65 I66P56-R62 HydrophobicContact CB-CG 3.75Å; P56-R62 HydrophobicContact CG-CG 3.53Å; D58-R62 WeakPolarHBondContact O-CG 3.49Å; D58-R62 PolarHBondContact O-N 3.35Å; A59-R62 PolarHBondContact O-N 3.33Å; T60-R62 VanDerWaalsContact C-N 3.31Å; T60-R62 PolarHBondContact O-N 3.16Å; R62-C64 PolarHBondContact O-N 3.23Å; R62-V65 WeakPolarHBondContact O-CB 3.4Å; R62-V65 PolarHBondContact O-N 3.46Å; R62-I66 WeakPolarHBondContact O-CG1 3.13Å; R62-I66 PolarHBondContact O-N 2.99Å; R62-I66 VanDerWaalsContact O-N 3.15Å
63C98.8Very high97.9Very high2 Ų243.8 Ų43.81%0.01421%0.213CC..Hα-helixtrans-59.2-38172.7-58.30000111.2A59 T60 D61 I66 H67 C117 F118 N121A59-C63 PolarHBondContact O-N 2.87Å; A59-C63 PolarHBondContact O-SG 2.91Å; T60-C63 WeakPolarHBondContact O-CB 3.3Å; T60-C63 PolarHBondContact O-N 3.36Å; T60-C63 VanDerWaalsContact O-N 3.09Å; D61-C63 VanDerWaalsContact C-N 3.29Å; D61-C63 PolarHBondContact O-N 2.86Å; C63-I66 PolarHBondContact O-N 3.21Å; C63-H67 WeakPolarHBondContact O-CB 3.17Å; C63-H67 PolarHBondContact O-N 2.64Å; C63-C117 VanDerWaalsContact CA-SG 3.58Å; C63-C117 HydrophobicContact CB-CB 3.61Å; C63-C117 WeakPolarHBondContact CB-SG 3.3Å; C63-C117 WeakPolarHBondContact SG-CB 3.49Å; C63-C117 CovalentContact SG-SG 2.03Å; C63-C117 PolarHBondContact SG-SG 3.17Å; C63-F118 HydrophobicContact CB-CD1 3.73Å; C63-F118 HydrophobicContact CB-CE1 3.52Å; C63-F118 HydrophobicContact CB-CZ 4.43Å; C63-N121 PolarHBondContact SG-ND2 3.15Å
64C98.5Very high98.1Very high6 Ų639 Ų394%0.04119%0.192CC..Hα-helixtrans-71-36.6178.6-59.40000112.4H47 C48 D61 R62 I66 H67 D68 F118H47-C64 HydrophobicContact CB-CB 4.01Å; C48-C64 WeakPolarHBondContact CA-SG 3.31Å; C48-C64 HydrophobicContact CB-CB 3.78Å; C48-C64 WeakPolarHBondContact CB-SG 3.41Å; C48-C64 WeakPolarHBondContact SG-CB 3.33Å; C48-C64 CovalentContact SG-SG 2.02Å; C48-C64 PolarHBondContact SG-SG 3.47Å; D61-C64 WeakPolarHBondContact O-CB 3.32Å; D61-C64 PolarHBondContact O-N 2.71Å; D61-C64 VanDerWaalsContact O-N 3.09Å; R62-C64 PolarHBondContact O-N 3.23Å; C64-I66 VanDerWaalsContact C-N 3.31Å; C64-I66 PolarHBondContact O-N 3.25Å; C64-H67 WeakPolarHBondContact O-CB 3.37Å; C64-H67 PolarHBondContact O-N 2.88Å; C64-D68 WeakPolarHBondContact O-CB 3.45Å; C64-D68 PolarHBondContact O-N 2.97Å; C64-F118 WeakPolarHBondContact SG-CE1 3.34Å; C64-F118 VanDerWaalsContact SG-CZ 3.53Å
65V98.4Very high98Very high17 Ų1743.5 Ų43.510%0.10321%0.212CC..Hα-helixtrans-55.9-47.5169.8176.50000111.2H47 P56 D61 R62 H67 D68 C69 P142H47-V65 HydrophobicContact CB-CG2 3.88Å; H47-V65 VanDerWaalsContact CG-CG2 3.45Å; P56-V65 HydrophobicContact CB-CG2 4.07Å; P56-V65 HydrophobicContact CG-CG2 4.34Å; D61-V65 PolarHBondContact O-N 3.17Å; D61-V65 VanDerWaalsContact O-N 3.17Å; R62-V65 WeakPolarHBondContact O-CB 3.4Å; R62-V65 PolarHBondContact O-N 3.46Å; V65-H67 VanDerWaalsContact C-N 3.34Å; V65-D68 PolarHBondContact O-N 3.04Å; V65-C69 PolarHBondContact O-N 2.54Å; V65-C69 PolarHBondContact O-SG 3.49Å; V65-P142 HydrophobicContact CG1-CB 3.86Å; V65-P142 HydrophobicContact CG1-CG 4.14Å; V65-P142 HydrophobicContact CG2-CG 4.37Å
66I98.4Very high98Very high109 Ų10950.5 Ų50.556%0.55924%0.235SC*.Hα-helixtrans-66-40.3-179.7-62.9170.2000110.7R62 C63 C64 C69 C70R62-I66 WeakPolarHBondContact O-CG1 3.13Å; R62-I66 PolarHBondContact O-N 2.99Å; R62-I66 VanDerWaalsContact O-N 3.15Å; C63-I66 PolarHBondContact O-N 3.21Å; C64-I66 VanDerWaalsContact C-N 3.31Å; C64-I66 PolarHBondContact O-N 3.25Å; I66-C69 PolarHBondContact O-N 3.01Å; I66-C70 PolarHBondContact O-N 2.89Å
67H98.2Very high98Very high18 Ų1857.4 Ų57.48%0.08326%0.259CS..Hα-helixtrans-61.9-47.9176.8-175.7-119000111.8F25 C63 C64 V65 C69 C70 Y71 D111 A114F25-H67 AromaticContact CE1-CE1 3.45Å; F25-H67 VanDerWaalsContact CE1-CE1 3.45Å; F25-H67 WeakPolarHBondContact CE1-CE1 3.03Å; F25-H67 AromaticContact CE1-ND1 3.98Å; F25-H67 AromaticContact CE1-NE2 3.86Å; F25-H67 AromaticContact CZ-CE1 3.85Å; F25-H67 AromaticContact CZ-NE2 3.9Å; C63-H67 WeakPolarHBondContact O-CB 3.17Å; C63-H67 PolarHBondContact O-N 2.64Å; C64-H67 WeakPolarHBondContact O-CB 3.37Å; C64-H67 PolarHBondContact O-N 2.88Å; V65-H67 VanDerWaalsContact C-N 3.34Å; H67-C69 VanDerWaalsContact C-N 3.31Å; H67-C69 PolarHBondContact O-N 3.14Å; H67-C70 WeakPolarHBondContact O-CA 3.28Å; H67-C70 WeakPolarHBondContact O-CB 3.42Å; H67-C70 PolarHBondContact O-N 3.27Å; H67-Y71 AromaticContact CD2-CE1 3.93Å; H67-Y71 AromaticContact CE1-CE1 3.52Å; H67-Y71 AromaticContact CE1-CE2 3.96Å; H67-Y71 AromaticContact CE1-CZ 3.46Å; H67-Y71 VanDerWaalsContact CE1-CZ 3.46Å; H67-Y71 AromaticContact NE2-CD1 3.8Å; H67-Y71 AromaticContact NE2-CE1 3.13Å; H67-Y71 WeakPolarHBondContact NE2-CE1 3.24Å; H67-Y71 AromaticContact NE2-CZ 3.49Å; H67-Y71 PolarHBondContact O-N 2.79Å; H67-D111 IonicContact CD2-OD1 2.94Å; H67-D111 IonicContact CE1-OD1 3.66Å; H67-D111 IonicContact NE2-OD1 2.71Å; H67-D111 PolarHBondContact NE2-OD1 2.9Å; H67-A114 HydrophobicContact CB-CB 3.96Å
68D97.3Very high97.9Very high32 Ų3257.7 Ų57.717%0.17128%0.28CS..Hα-helixtrans-58.7-41.2174.5-83.8-4.4000112C64 V65 C70 Y71 K72C64-D68 WeakPolarHBondContact O-CB 3.45Å; C64-D68 PolarHBondContact O-N 2.97Å; V65-D68 PolarHBondContact O-N 3.04Å; D68-C70 VanDerWaalsContact C-N 3.29Å; D68-C70 PolarHBondContact O-N 3.05Å; D68-Y71 PolarHBondContact O-N 3.48Å; D68-K72 WeakPolarHBondContact O-CB 3.2Å; D68-K72 VanDerWaalsContact O-CG 3.3Å; D68-K72 WeakPolarHBondContact O-CG 3.42Å; D68-K72 PolarHBondContact O-N 3.02Å
69C97.6Very high97.8Very high14 Ų1457.1 Ų57.110%0.09528%0.277CS..Hα-helixtrans-64.9-35174.4-68.90000112.4V65 I66 H67 R73 C144V65-C69 PolarHBondContact O-N 2.54Å; V65-C69 PolarHBondContact O-SG 3.49Å; I66-C69 PolarHBondContact O-N 3.01Å; H67-C69 VanDerWaalsContact C-N 3.31Å; H67-C69 PolarHBondContact O-N 3.14Å; C69-R73 WeakPolarHBondContact O-CG 3.44Å; C69-R73 PolarHBondContact O-N 3.46Å; C69-C144 WeakPolarHBondContact CA-SG 3.27Å; C69-C144 HydrophobicContact CB-CB 3.68Å; C69-C144 WeakPolarHBondContact CB-SG 3.38Å; C69-C144 VanDerWaalsContact SG-CA 3.52Å; C69-C144 WeakPolarHBondContact SG-CB 3.4Å; C69-C144 CovalentContact SG-SG 2.03Å; C69-C144 PolarHBondContact SG-SG 3.49Å
70C98.1Very high97.7Very high24 Ų2457.3 Ų57.316%0.16228%0.283CS..Hα-helixtrans-64.1-47.5173.7-152.10000110.9I66 H67 D68 R73 L74 C110I66-C70 PolarHBondContact O-N 2.89Å; H67-C70 WeakPolarHBondContact O-CA 3.28Å; H67-C70 WeakPolarHBondContact O-CB 3.42Å; H67-C70 PolarHBondContact O-N 3.27Å; D68-C70 VanDerWaalsContact C-N 3.29Å; D68-C70 PolarHBondContact O-N 3.05Å; C70-R73 PolarHBondContact O-N 3.33Å; C70-L74 PolarHBondContact O-N 3.22Å; C70-L74 VanDerWaalsContact O-N 3.16Å; C70-C110 HydrophobicContact CB-CB 3.71Å; C70-C110 WeakPolarHBondContact CB-SG 3.5Å; C70-C110 VanDerWaalsContact SG-CA 3.58Å; C70-C110 WeakPolarHBondContact SG-CB 3.4Å; C70-C110 CovalentContact SG-SG 2.03Å; C70-C110 PolarHBondContact SG-SG 3.31Å
71Y96.8Very high97.5Very high13 Ų1358 Ų585%0.05129%0.287CS..Hα-helixtrans-60.8-46.3176.5-8730.9000112.1H67 D68 R73 L74 E75 T81 K82 L107 C110 D111H67-Y71 AromaticContact CD2-CE1 3.93Å; H67-Y71 AromaticContact CE1-CE1 3.52Å; H67-Y71 AromaticContact CE1-CE2 3.96Å; H67-Y71 AromaticContact CE1-CZ 3.46Å; H67-Y71 VanDerWaalsContact CE1-CZ 3.46Å; H67-Y71 AromaticContact NE2-CD1 3.8Å; H67-Y71 AromaticContact NE2-CE1 3.13Å; H67-Y71 WeakPolarHBondContact NE2-CE1 3.24Å; H67-Y71 AromaticContact NE2-CZ 3.49Å; H67-Y71 PolarHBondContact O-N 2.79Å; D68-Y71 PolarHBondContact O-N 3.48Å; Y71-R73 VanDerWaalsContact C-N 3.26Å; Y71-R73 PolarHBondContact O-N 3.47Å; Y71-L74 WeakPolarHBondContact O-CA 3.28Å; Y71-L74 WeakPolarHBondContact O-CB 3.31Å; Y71-L74 PolarHBondContact O-N 3.01Å; Y71-E75 WeakPolarHBondContact O-CG 3.43Å; Y71-E75 PolarHBondContact O-N 2.88Å; Y71-T81 HydrophobicContact CD1-CG2 4.34Å; Y71-T81 HydrophobicContact CD2-CG2 3.91Å; Y71-T81 HydrophobicContact CE2-CG2 4.44Å; Y71-T81 HydrophobicContact CG-CG2 3.83Å; Y71-K82 HydrophobicContact CE2-CG 4.2Å; Y71-L107 HydrophobicContact CD1-CD1 4.05Å; Y71-L107 HydrophobicContact CE1-CD1 3.28Å; Y71-C110 HydrophobicContact CD1-CB 4.32Å; Y71-C110 HydrophobicContact CE1-CB 4.23Å; Y71-D111 VanDerWaalsContact CE1-OD1 3.31Å; Y71-D111 WeakPolarHBondContact CE1-OD1 3.13Å; Y71-D111 PolarHBondContact OH-OD1 2.82Å; Y71-D111 PolarHBondContact OH-OD2 2.88Å
72K96.4Very high97.1Very high102 Ų10261.6 Ų61.644%0.44330%0.303SS..Hα-helixtrans-57.6-37.8176.5-76.1171.4-175.8170.80112.6D68 K76D68-K72 WeakPolarHBondContact O-CB 3.2Å; D68-K72 VanDerWaalsContact O-CG 3.3Å; D68-K72 WeakPolarHBondContact O-CG 3.42Å; D68-K72 PolarHBondContact O-N 3.02Å; K72-K76 WeakPolarHBondContact O-CB 3.36Å; K72-K76 VanDerWaalsContact O-CG 3.28Å; K72-K76 WeakPolarHBondContact O-CG 3.34Å; K72-K76 PolarHBondContact O-N 3.19Å
73R97.9Very high96.8Very high139 Ų13962.2 Ų62.253%0.52531%0.31SS..Hα-helixtrans-68.3-35.5176.1-73.3-175-62-144.52.3112.2C69 C70 Y71 R77C69-R73 WeakPolarHBondContact O-CG 3.44Å; C69-R73 PolarHBondContact O-N 3.46Å; C70-R73 PolarHBondContact O-N 3.33Å; Y71-R73 VanDerWaalsContact C-N 3.26Å; Y71-R73 PolarHBondContact O-N 3.47Å; R73-R77 WeakPolarHBondContact O-CG 3.34Å; R73-R77 PolarHBondContact O-N 3.19Å
74L97.4Very high96.6Very high3 Ų363.6 Ų63.62%0.01632%0.317CS..Hα-helixtrans-68.1-46.1175-70.6173.2000111.4C70 Y71 K76 R77 G78 C79 T81 Q106 L107C70-L74 PolarHBondContact O-N 3.22Å; C70-L74 VanDerWaalsContact O-N 3.16Å; Y71-L74 WeakPolarHBondContact O-CA 3.28Å; Y71-L74 WeakPolarHBondContact O-CB 3.31Å; Y71-L74 PolarHBondContact O-N 3.01Å; L74-K76 VanDerWaalsContact C-N 3.33Å; L74-K76 PolarHBondContact O-N 3.39Å; L74-R77 CarbonylContact O-C 3.47Å; L74-R77 WeakPolarHBondContact O-CA 3.34Å; L74-R77 PolarHBondContact O-N 3.36Å; L74-G78 PolarHBondContact O-N 3.46Å; L74-C79 HydrophobicContact CB-CB 3.97Å; L74-C79 HydrophobicContact CD2-CB 4.28Å; L74-C79 WeakPolarHBondContact O-CB 3.26Å; L74-C79 PolarHBondContact O-N 3.4Å; L74-T81 HydrophobicContact CB-CG2 4.07Å; L74-Q106 HydrophobicContact CD2-CB 3.54Å; L74-Q106 HydrophobicContact CD2-CG 4.43Å; L74-L107 HydrophobicContact CD1-CB 4.04Å; L74-L107 HydrophobicContact CD1-CD1 4.04Å
75E96.9Very high96.4Very high99 Ų9965.5 Ų65.546%0.46333%0.331SS..Hα-helixtrans-60.7-42.2177.4-70.5168.4179.700111.3Y71 R77 G78 T81Y71-E75 WeakPolarHBondContact O-CG 3.43Å; Y71-E75 PolarHBondContact O-N 2.88Å; E75-R77 PolarHBondContact O-N 2.9Å; E75-R77 VanDerWaalsContact O-N 3.15Å; E75-G78 PolarHBondContact O-N 3.09Å; E75-T81 HydrophobicContact CG-CG2 3.73Å; E75-T81 PolarHBondContact OE1-OG1 2.88Å
76K97.6Very high96.4Very high187 Ų18765.2 Ų65.281%0.81333%0.328SS*.Hα-helixtrans-59.9-23.3173.4-78.8-179.2178.5-172.90114.1K72 L74K72-K76 WeakPolarHBondContact O-CB 3.36Å; K72-K76 VanDerWaalsContact O-CG 3.28Å; K72-K76 WeakPolarHBondContact O-CG 3.34Å; K72-K76 PolarHBondContact O-N 3.19Å; L74-K76 VanDerWaalsContact C-N 3.33Å; L74-K76 PolarHBondContact O-N 3.39Å
77R96.9Very high96.3Very high166 Ų16667.4 Ų67.463%0.62633%0.333SS*.THydrogen-bonded Turntrans-95.46.3176.6-67.1172.3-179.5170.3-1112.7R73 L74 E75 C79R73-R77 WeakPolarHBondContact O-CG 3.34Å; R73-R77 PolarHBondContact O-N 3.19Å; L74-R77 CarbonylContact O-C 3.47Å; L74-R77 WeakPolarHBondContact O-CA 3.34Å; L74-R77 PolarHBondContact O-N 3.36Å; E75-R77 PolarHBondContact O-N 2.9Å; E75-R77 VanDerWaalsContact O-N 3.15Å; R77-C79 VanDerWaalsContact C-N 3.33Å
78G97.1Very high96.3Very high70 Ų7068 Ų6872%0.72234%0.336SS*.THydrogen-bonded Turntrans78.512.6-178.600000114.5L74 E75L74-G78 PolarHBondContact O-N 3.46Å; E75-G78 PolarHBondContact O-N 3.09Å
79C97.3Very high96.4Very high13 Ų1369.9 Ų69.99%0.08835%0.351CS..  trans-81.3144.1175.1-66.40000111.4L74 R77 C103L74-C79 HydrophobicContact CB-CB 3.97Å; L74-C79 HydrophobicContact CD2-CB 4.28Å; L74-C79 WeakPolarHBondContact O-CB 3.26Å; L74-C79 PolarHBondContact O-N 3.4Å; R77-C79 VanDerWaalsContact C-N 3.33Å; C79-C103 WeakPolarHBondContact CA-SG 3.44Å; C79-C103 HydrophobicContact CB-CB 3.62Å; C79-C103 WeakPolarHBondContact CB-SG 3.49Å; C79-C103 WeakPolarHBondContact SG-CA 3.42Å; C79-C103 WeakPolarHBondContact SG-CB 3.03Å; C79-C103 CovalentContact SG-SG 2.04Å; C79-C103 PolarHBondContact SG-SG 3.01Å
80G95.4Very high96.4Very high39 Ų3972 Ų7240%0.40236%0.362SS..  trans-70.3153.2165.100000111.9L84G80-L84 VanDerWaalsContact O-CD2 3.28Å; G80-L84 WeakPolarHBondContact O-CD2 3.39Å
81T94.4Very high96.4Very high14 Ų1479.5 Ų79.59%0.08639%0.391CS..  trans-122.3-91.7178.455.80000111Y71 L74 E75 F83 L84 L107Y71-T81 HydrophobicContact CD1-CG2 4.34Å; Y71-T81 HydrophobicContact CD2-CG2 3.91Å; Y71-T81 HydrophobicContact CE2-CG2 4.44Å; Y71-T81 HydrophobicContact CG-CG2 3.83Å; L74-T81 HydrophobicContact CB-CG2 4.07Å; E75-T81 HydrophobicContact CG-CG2 3.73Å; E75-T81 PolarHBondContact OE1-OG1 2.88Å; T81-F83 PolarHBondContact O-N 3.09Å; T81-L84 PolarHBondContact O-N 3.43Å; T81-L107 WeakPolarHBondContact O-CD2 3.38Å
82K90.8Very high96.4Very high75 Ų7581.6 Ų81.633%0.32642%0.416SS..THydrogen-bonded Turntrans-52.7-34.2-172.5-64.7178.7-177.8175.70113.4N21 L22 Y71N21-K82 CarbonylContact C-O 3.52Å; N21-K82 VanDerWaalsContact C-O 3.29Å; N21-K82 WeakPolarHBondContact CA-O 3.34Å; N21-K82 WeakPolarHBondContact CB-O 3.29Å; L22-K82 HydrophobicContact CD1-CB 4.28Å; L22-K82 HydrophobicContact CD1-CG 4.14Å; L22-K82 PolarHBondContact N-O 3.17Å; Y71-K82 HydrophobicContact CE2-CG 4.2Å
83F91.9Very high96.4Very high165 Ų16579.9 Ų79.972%0.72442%0.417SS*.THydrogen-bonded Turntrans-103.31.5-175.3-55.5-70.4000115.2N21 T81N21-F83 HydrophobicContact CB-CB 4.25Å; N21-F83 HydrophobicContact CB-CD1 3.49Å; N21-F83 VanDerWaalsContact CB-CD1 3.49Å; N21-F83 HydrophobicContact CB-CE1 4.24Å; N21-F83 HydrophobicContact CB-CG 4.26Å; N21-F83 WeakPolarHBondContact ND2-CD1 3.47Å; T81-F83 PolarHBondContact O-N 3.09Å
84L94.5Very high96.4Very high31 Ų3177.1 Ų77.116%0.16242%0.416CS..  trans-93.7111.1178.8179.365.2000109.4G80 T81 C103 R104 L107G80-L84 VanDerWaalsContact O-CD2 3.28Å; G80-L84 WeakPolarHBondContact O-CD2 3.39Å; T81-L84 PolarHBondContact O-N 3.43Å; L84-C103 HydrophobicContact CD2-CB 3.88Å; L84-R104 HydrophobicContact CD1-CG 3.93Å; L84-R104 HydrophobicContact CD2-CG 3.98Å; L84-R104 HydrophobicContact CG-CG 3.95Å; L84-L107 HydrophobicContact CB-CD2 3.73Å; L84-L107 HydrophobicContact CD2-CD2 3.96Å; L84-L107 HydrophobicContact CG-CD2 4Å; L84-L107 VanDerWaalsContact O-CD2 3.24Å; L84-L107 WeakPolarHBondContact O-CD2 3.34Å
85S96Very high96.4Very high46 Ų4677 Ų7732%0.32242%0.416SS..  trans-66.9158.3172.855.80000111.5G20 R104G20-S85 WeakPolarHBondContact O-CB 3.24Å; G20-S85 PolarHBondContact O-N 3.42Å; S85-R104 WeakPolarHBondContact O-CD 3.35Å; S85-R104 WeakPolarHBondContact O-CG 3.43Å; S85-R104 PolarHBondContact O-NH1 2.69Å; S85-R104 PolarHBondContact OG-NH1 2.8Å
86Y96.9Very high96.5Very high11 Ų1176.1 Ų76.14%0.04342%0.417CS..  trans-152.3163.4173.256.3-100.9000110.4E24 F25 M28 F88 L107 C108 D111E24-Y86 HydrophobicContact CB-CD2 4.13Å; E24-Y86 HydrophobicContact CB-CE1 4.04Å; E24-Y86 HydrophobicContact CB-CE2 3.41Å; E24-Y86 VanDerWaalsContact CB-CE2 3.41Å; E24-Y86 WeakPolarHBondContact CB-OH 3.19Å; E24-Y86 HydrophobicContact CG-CD2 4.3Å; E24-Y86 HydrophobicContact CG-CE2 4.06Å; E24-Y86 WeakPolarHBondContact CG-O 3.06Å; F25-Y86 PolarHBondContact N-OH 3.48Å; M28-Y86 HydrophobicContact CE-CD2 4.48Å; M28-Y86 HydrophobicContact CE-CE2 3.52Å; Y86-F88 HydrophobicContact CE2-CD1 4.1Å; Y86-L107 HydrophobicContact CD1-CB 4.33Å; Y86-L107 HydrophobicContact CD1-CD2 3.75Å; Y86-L107 HydrophobicContact CD1-CG 3.75Å; Y86-L107 HydrophobicContact CE1-CD2 4.1Å; Y86-L107 HydrophobicContact CE1-CG 3.83Å; Y86-C108 HydrophobicContact CD2-CB 3.51Å; Y86-C108 HydrophobicContact CE2-CB 3.9Å; Y86-C108 HydrophobicContact CG-CB 3.87Å; Y86-D111 WeakPolarHBondContact CE1-OD2 3.21Å; Y86-D111 WeakPolarHBondContact OH-CB 3.42Å; Y86-D111 VanDerWaalsContact OH-CG 3.28Å; Y86-D111 PolarHBondContact OH-OD2 3.37Å
87K97.7Very high96.5Very high155 Ų15568.2 Ų68.267%0.67439%0.385SS*.  trans-102.2136179.9-64.8179.9-177.4179.30111A98 Q100K87-A98 HydrophobicContact CB-CB 3.74Å; K87-A98 WeakPolarHBondContact O-CB 3.49Å; K87-A98 PolarHBondContact O-N 2.99Å; K87-Q100 PolarHBondContact O-NE2 2.92Å; K87-Q100 VanDerWaalsContact O-NE2 3.11Å
88F98.2Very high96.5Very high31 Ų3162 Ų6214%0.13637%0.369CS..EExtended strand (participates in β ladder)trans-143.7156.5169.379-85.2000110E24 R27 M28 L31 Y86 N90 I95 T96E24-F88 HydrophobicContact CB-CD1 4.28Å; E24-F88 HydrophobicContact CB-CE1 4Å; E24-F88 HydrophobicContact CG-CE1 4.37Å; R27-F88 HydrophobicContact CB-CE1 4.44Å; R27-F88 HydrophobicContact CB-CZ 4.02Å; R27-F88 HydrophobicContact CG-CZ 3.85Å; M28-F88 HydrophobicContact CE-CB 3.65Å; M28-F88 HydrophobicContact CE-CD1 3.57Å; M28-F88 HydrophobicContact CE-CD2 3.89Å; M28-F88 HydrophobicContact CE-CE1 4.11Å; M28-F88 HydrophobicContact CE-CE2 4.4Å; M28-F88 HydrophobicContact CE-CG 3.43Å; M28-F88 VanDerWaalsContact CE-CG 3.43Å; M28-F88 HydrophobicContact CE-CZ 4.49Å; M28-F88 HydrophobicContact CG-CD1 4.45Å; M28-F88 HydrophobicContact CG-CD2 4.32Å; M28-F88 HydrophobicContact CG-CE1 4.08Å; M28-F88 HydrophobicContact CG-CE2 3.95Å; M28-F88 HydrophobicContact CG-CZ 3.79Å; L31-F88 HydrophobicContact CD1-CE2 3.83Å; L31-F88 HydrophobicContact CD1-CZ 4.19Å; Y86-F88 HydrophobicContact CE2-CD1 4.1Å; F88-N90 HydrophobicContact CE2-CB 4.47Å; F88-I95 HydrophobicContact CB-CG2 4.43Å; F88-I95 HydrophobicContact CD2-CG2 3.92Å; F88-I95 HydrophobicContact CG-CG2 4.47Å; F88-T96 CarbonylContact C-O 3.56Å; F88-T96 VanDerWaalsContact CA-O 3.31Å; F88-T96 WeakPolarHBondContact CA-O 3.45Å
89S98.3Very high96.6Very high71 Ų7169 Ų6950%0.49738%0.38SS..EExtended strand (participates in β ladder)trans-118.7164.2169.463.80000110.1T96S89-T96 PolarHBondContact N-O 3.49Å; S89-T96 PolarHBondContact O-N 3.3Å
90N98.2Very high96.5Very high59 Ų5970.5 Ų70.532%0.31639%0.385SS..EExtended strand (participates in β ladder)trans-142149177.372.2-76.6000112.3L31 F88 G92 T94L31-N90 HydrophobicContact CD1-CB 4Å; F88-N90 HydrophobicContact CE2-CB 4.47Å; N90-G92 PolarHBondContact ND2-O 3.31Å; N90-T94 CarbonylContact C-O 3.5Å; N90-T94 WeakPolarHBondContact CA-O 3.48Å; N90-T94 VanDerWaalsContact CB-O 3.28Å; N90-T94 WeakPolarHBondContact CB-O 3.44Å
91K98Very high96.6Very high181 Ų18172.3 Ų72.379%0.78739%0.386SS*.EExtended strand (participates in β ladder)trans-123.1102.5165.8-174.6178-180179.70107.4S93 T94K91-S93 PolarHBondContact O-N 2.95Å; K91-T94 PolarHBondContact N-O 2.9Å; K91-T94 WeakPolarHBondContact O-CB 3.37Å; K91-T94 PolarHBondContact O-N 2.85Å; K91-T94 VanDerWaalsContact O-N 3.07Å
92G95.7Very high96.8Very high56 Ų5675.4 Ų75.458%0.57741%0.408SS*.THydrogen-bonded Turntrans60.6-127.4-165.600000111N90 T94N90-G92 PolarHBondContact ND2-O 3.31Å; G92-T94 VanDerWaalsContact C-N 3.34Å
93S96.5Very high97.1Very high66 Ų6673.5 Ų73.546%0.46240%0.404SS..THydrogen-bonded Turntrans-85.2-1.717558.70000114K91 Y116K91-S93 PolarHBondContact O-N 2.95Å; S93-Y116 WeakPolarHBondContact O-CE1 3.03Å; S93-Y116 PolarHBondContact O-OH 2.7Å
94T98.3Very high97.4Very high81 Ų8169.2 Ų69.250%0.49738%0.383SS..EExtended strand (participates in β ladder)trans-80.9127.3176.4-56.10000110N90 K91 G92 Y116N90-T94 CarbonylContact C-O 3.5Å; N90-T94 WeakPolarHBondContact CA-O 3.48Å; N90-T94 VanDerWaalsContact CB-O 3.28Å; N90-T94 WeakPolarHBondContact CB-O 3.44Å; K91-T94 PolarHBondContact N-O 2.9Å; K91-T94 WeakPolarHBondContact O-CB 3.37Å; K91-T94 PolarHBondContact O-N 2.85Å; K91-T94 VanDerWaalsContact O-N 3.07Å; G92-T94 VanDerWaalsContact C-N 3.34Å; T94-Y116 WeakPolarHBondContact CA-OH 3.36Å
95I98.6Very high97.6Very high2 Ų269.3 Ų69.31%0.0139%0.386CS..EExtended strand (participates in β ladder)trans-112.8131.7-174.8-65.7165.2000109.5M28 T32 F88 K112 A115 Y116M28-I95 HydrophobicContact CB-CD1 3.67Å; M28-I95 HydrophobicContact CE-CG2 3.71Å; M28-I95 HydrophobicContact CG-CD1 3.67Å; M28-I95 HydrophobicContact CG-CG1 4.44Å; M28-I95 HydrophobicContact CG-CG2 4.41Å; M28-I95 HydrophobicContact SD-CD1 4.09Å; M28-I95 HydrophobicContact SD-CG2 4.1Å; T32-I95 HydrophobicContact CG2-CD1 3.51Å; T32-I95 HydrophobicContact CG2-CG1 4.36Å; F88-I95 HydrophobicContact CB-CG2 4.43Å; F88-I95 HydrophobicContact CD2-CG2 3.92Å; F88-I95 HydrophobicContact CG-CG2 4.47Å; I95-K112 HydrophobicContact CB-CD 4.27Å; I95-K112 HydrophobicContact CB-CG 4.18Å; I95-K112 HydrophobicContact CG2-CB 4.25Å; I95-K112 HydrophobicContact CG2-CD 3.94Å; I95-K112 HydrophobicContact CG2-CG 3.98Å; I95-K112 WeakPolarHBondContact O-CE 3.24Å; I95-K112 PolarHBondContact O-NZ 2.66Å; I95-A115 HydrophobicContact CD1-CB 4.48Å; I95-Y116 HydrophobicContact CD1-CE1 4.46Å; I95-Y116 PolarHBondContact N-OH 2.92Å
96T98.5Very high97.7Very high79 Ų7969.9 Ų69.949%0.48538%0.383SS..EExtended strand (participates in β ladder)trans-123.4116.9174-57.60000109.5F88 S89F88-T96 CarbonylContact C-O 3.56Å; F88-T96 VanDerWaalsContact CA-O 3.31Å; F88-T96 WeakPolarHBondContact CA-O 3.45Å; S89-T96 PolarHBondContact N-O 3.49Å; S89-T96 PolarHBondContact O-N 3.3Å
97C98.3Very high97.8Very high21 Ų2169.4 Ų69.414%0.14238%0.382CS..EExtended strand (participates in β ladder)trans-69.9134.6172.2-70.10000110C108 E109C97-C108 WeakPolarHBondContact CA-SG 3.4Å; C97-C108 HydrophobicContact CB-CB 3.82Å; C97-C108 WeakPolarHBondContact CB-SG 2.95Å; C97-C108 WeakPolarHBondContact SG-CB 3.21Å; C97-C108 PolarHBondContact SG-O 2.88Å; C97-C108 CovalentContact SG-SG 2.03Å; C97-C108 PolarHBondContact SG-SG 3.45Å; C97-E109 WeakPolarHBondContact CB-OE1 3.46Å; C97-E109 PolarHBondContact SG-OE1 3.1Å; C97-E109 VanDerWaalsContact SG-OE1 3.37Å
98A97.1Very high97.8Very high36 Ų3662 Ų6230%0.29835%0.35SS..PPolyproline II helixtrans-72.3156.8179.800000111.1K87 Q100K87-A98 HydrophobicContact CB-CB 3.74Å; K87-A98 WeakPolarHBondContact O-CB 3.49Å; K87-A98 PolarHBondContact O-N 2.99Å; A98-Q100 WeakPolarHBondContact O-CG 3.43Å; A98-Q100 PolarHBondContact O-N 3.26Å; A98-Q100 PolarHBondContact O-NE2 3.16Å
99K97.3Very high97.8Very high218 Ų21864.7 Ų64.795%0.94836%0.363SS*.SBendtrans-69.6116.2166.7-175.1177179.3-1800109.1
100Q96.9Very high97.8Very high43 Ų4361.6 Ų61.620%0.20134%0.341CS..  trans-154.2-172.3-175.758.6-162.6-27.400109.8K87 A98 R104 S105K87-Q100 PolarHBondContact O-NE2 2.92Å; K87-Q100 VanDerWaalsContact O-NE2 3.11Å; A98-Q100 WeakPolarHBondContact O-CG 3.43Å; A98-Q100 PolarHBondContact O-N 3.26Å; A98-Q100 PolarHBondContact O-NE2 3.16Å; Q100-R104 HydrophobicContact CB-CB 4.46Å; Q100-R104 HydrophobicContact CG-CB 3.68Å; Q100-S105 VanDerWaalsContact CG-OG 3.23Å; Q100-S105 WeakPolarHBondContact CG-OG 3.47Å; Q100-S105 PolarHBondContact O-OG 2.95Å; Q100-S105 VanDerWaalsContact O-OG 3.08Å
101D97.1Very high97.9Very high77 Ų7758.8 Ų58.841%0.41233%0.326SS..  trans-59.4160.8177.37079.4000112.4C103 R104 S105D101-C103 VanDerWaalsContact C-N 3.35Å; D101-C103 PolarHBondContact O-N 3.47Å; D101-C103 PolarHBondContact OD1-N 2.75Å; D101-C103 VanDerWaalsContact OD1-N 3.14Å; D101-R104 PolarHBondContact O-N 3.06Å; D101-R104 WeakPolarHBondContact OD1-CG 3.41Å; D101-R104 PolarHBondContact OD1-N 2.98Å; D101-R104 WeakPolarHBondContact OD2-CD 3.45Å; D101-R104 WeakPolarHBondContact OD2-CG 3.42Å; D101-R104 IonicContact OD2-NE 3.68Å; D101-R104 PolarHBondContact OD2-NE 3.41Å; D101-S105 WeakPolarHBondContact O-CB 3.24Å; D101-S105 PolarHBondContact O-N 3.47Å; D101-S105 PolarHBondContact O-OG 3.27Å
102S97.9Very high97.9Very high80 Ų8052.2 Ų52.256%0.55930%0.297SS*.Hα-helixtrans-61.2-40.4-171.4-173.80000112.9Q106S102-Q106 WeakPolarHBondContact O-CB 3.33Å; S102-Q106 VanDerWaalsContact O-CG 3.29Å; S102-Q106 WeakPolarHBondContact O-CG 3.48Å; S102-Q106 PolarHBondContact O-N 3.45Å; S102-Q106 PolarHBondContact O-NE2 2.8Å; S102-Q106 PolarHBondContact OG-NE2 2.52Å
103C97.8Very high98Very high34 Ų3452.2 Ų52.223%0.2329%0.292CS..Hα-helixtrans-67.5-48.1-179.8-730000111.2C79 L84 D101 S105 Q106 L107C79-C103 WeakPolarHBondContact CA-SG 3.44Å; C79-C103 HydrophobicContact CB-CB 3.62Å; C79-C103 WeakPolarHBondContact CB-SG 3.49Å; C79-C103 WeakPolarHBondContact SG-CA 3.42Å; C79-C103 WeakPolarHBondContact SG-CB 3.03Å; C79-C103 CovalentContact SG-SG 2.04Å; C79-C103 PolarHBondContact SG-SG 3.01Å; L84-C103 HydrophobicContact CD2-CB 3.88Å; D101-C103 VanDerWaalsContact C-N 3.35Å; D101-C103 PolarHBondContact O-N 3.47Å; D101-C103 PolarHBondContact OD1-N 2.75Å; D101-C103 VanDerWaalsContact OD1-N 3.14Å; C103-S105 VanDerWaalsContact C-N 3.33Å; C103-S105 PolarHBondContact O-N 2.93Å; C103-Q106 PolarHBondContact O-N 2.98Å; C103-L107 VanDerWaalsContact O-CB 3.28Å; C103-L107 WeakPolarHBondContact O-CB 3.08Å; C103-L107 PolarHBondContact O-N 2.87Å
104R98Very high98.2Very high76 Ų7649.3 Ų49.329%0.28727%0.271SS..Hα-helixtrans-63.7-39.2178-68.5-175-160.3-99.8-0.7112.5L84 S85 Q100 D101 C108L84-R104 HydrophobicContact CD1-CG 3.93Å; L84-R104 HydrophobicContact CD2-CG 3.98Å; L84-R104 HydrophobicContact CG-CG 3.95Å; S85-R104 WeakPolarHBondContact O-CD 3.35Å; S85-R104 WeakPolarHBondContact O-CG 3.43Å; S85-R104 PolarHBondContact O-NH1 2.69Å; S85-R104 PolarHBondContact OG-NH1 2.8Å; Q100-R104 HydrophobicContact CB-CB 4.46Å; Q100-R104 HydrophobicContact CG-CB 3.68Å; D101-R104 PolarHBondContact O-N 3.06Å; D101-R104 WeakPolarHBondContact OD1-CG 3.41Å; D101-R104 PolarHBondContact OD1-N 2.98Å; D101-R104 WeakPolarHBondContact OD2-CD 3.45Å; D101-R104 WeakPolarHBondContact OD2-CG 3.42Å; D101-R104 IonicContact OD2-NE 3.68Å; D101-R104 PolarHBondContact OD2-NE 3.41Å; R104-C108 VanDerWaalsContact O-CB 3.3Å; R104-C108 WeakPolarHBondContact O-CB 2.97Å; R104-C108 PolarHBondContact O-N 3.35Å
105S98Very high98.2Very high32 Ų3245.4 Ų45.422%0.22425%0.248CC..Hα-helixtrans-63.6-48.1178.2-59.40000111.1Q100 D101 C103 C108 E109Q100-S105 VanDerWaalsContact CG-OG 3.23Å; Q100-S105 WeakPolarHBondContact CG-OG 3.47Å; Q100-S105 PolarHBondContact O-OG 2.95Å; Q100-S105 VanDerWaalsContact O-OG 3.08Å; D101-S105 WeakPolarHBondContact O-CB 3.24Å; D101-S105 PolarHBondContact O-N 3.47Å; D101-S105 PolarHBondContact O-OG 3.27Å; C103-S105 VanDerWaalsContact C-N 3.33Å; C103-S105 PolarHBondContact O-N 2.93Å; S105-C108 PolarHBondContact O-N 2.92Å; S105-E109 PolarHBondContact O-N 2.94Å; S105-E109 VanDerWaalsContact O-N 3.11Å
106Q98.4Very high98.2Very high58 Ų5848.1 Ų48.127%0.27126%0.258SS..Hα-helixtrans-69.4-37.4179.7-67.5172.96800112.5L74 S102 C103 E109 C110L74-Q106 HydrophobicContact CD2-CB 3.54Å; L74-Q106 HydrophobicContact CD2-CG 4.43Å; S102-Q106 WeakPolarHBondContact O-CB 3.33Å; S102-Q106 VanDerWaalsContact O-CG 3.29Å; S102-Q106 WeakPolarHBondContact O-CG 3.48Å; S102-Q106 PolarHBondContact O-N 3.45Å; S102-Q106 PolarHBondContact O-NE2 2.8Å; S102-Q106 PolarHBondContact OG-NE2 2.52Å; C103-Q106 PolarHBondContact O-N 2.98Å; Q106-E109 PolarHBondContact O-N 2.84Å; Q106-C110 PolarHBondContact O-N 2.82Å; Q106-C110 PolarHBondContact O-SG 2.02Å; Q106-C110 VanDerWaalsContact O-SG 3.35Å
107L98.4Very high98.2Very high1 Ų145.1 Ų45.11%0.00524%0.24CC..Hα-helixtrans-61-45.6174.4179.659.7000111.4Y71 L74 T81 L84 Y86 C103 E109 C110 D111Y71-L107 HydrophobicContact CD1-CD1 4.05Å; Y71-L107 HydrophobicContact CE1-CD1 3.28Å; L74-L107 HydrophobicContact CD1-CB 4.04Å; L74-L107 HydrophobicContact CD1-CD1 4.04Å; T81-L107 WeakPolarHBondContact O-CD2 3.38Å; L84-L107 HydrophobicContact CB-CD2 3.73Å; L84-L107 HydrophobicContact CD2-CD2 3.96Å; L84-L107 HydrophobicContact CG-CD2 4Å; L84-L107 VanDerWaalsContact O-CD2 3.24Å; L84-L107 WeakPolarHBondContact O-CD2 3.34Å; Y86-L107 HydrophobicContact CD1-CB 4.33Å; Y86-L107 HydrophobicContact CD1-CD2 3.75Å; Y86-L107 HydrophobicContact CD1-CG 3.75Å; Y86-L107 HydrophobicContact CE1-CD2 4.1Å; Y86-L107 HydrophobicContact CE1-CG 3.83Å; C103-L107 VanDerWaalsContact O-CB 3.28Å; C103-L107 WeakPolarHBondContact O-CB 3.08Å; C103-L107 PolarHBondContact O-N 2.87Å; L107-E109 VanDerWaalsContact C-N 3.28Å; L107-E109 PolarHBondContact O-N 2.86Å; L107-C110 WeakPolarHBondContact O-CB 3.38Å; L107-C110 PolarHBondContact O-N 3.38Å; L107-D111 PolarHBondContact O-N 3.29Å
108C98.6Very high98.2Very high0 Ų044.3 Ų44.30%023%0.234CC..Hα-helixtrans-57.4-41.8174.8-176.60000112Y86 C97 R104 S105 D111 K112Y86-C108 HydrophobicContact CD2-CB 3.51Å; Y86-C108 HydrophobicContact CE2-CB 3.9Å; Y86-C108 HydrophobicContact CG-CB 3.87Å; C97-C108 WeakPolarHBondContact CA-SG 3.4Å; C97-C108 HydrophobicContact CB-CB 3.82Å; C97-C108 WeakPolarHBondContact CB-SG 2.95Å; C97-C108 WeakPolarHBondContact SG-CB 3.21Å; C97-C108 PolarHBondContact SG-O 2.88Å; C97-C108 CovalentContact SG-SG 2.03Å; C97-C108 PolarHBondContact SG-SG 3.45Å; R104-C108 VanDerWaalsContact O-CB 3.3Å; R104-C108 WeakPolarHBondContact O-CB 2.97Å; R104-C108 PolarHBondContact O-N 3.35Å; S105-C108 PolarHBondContact O-N 2.92Å; C108-D111 PolarHBondContact O-N 3.18Å; C108-K112 VanDerWaalsContact O-CB 3.24Å; C108-K112 WeakPolarHBondContact O-CB 3.24Å; C108-K112 PolarHBondContact O-N 3.47Å
109E98.7Very high98.3Very high88 Ų8844.1 Ų44.141%0.41123%0.233SC..Hα-helixtrans-69.7-35.5177.5-70.2-61.4152.300112.8C97 S105 Q106 L107 D111 K112 A113C97-E109 WeakPolarHBondContact CB-OE1 3.46Å; C97-E109 PolarHBondContact SG-OE1 3.1Å; C97-E109 VanDerWaalsContact SG-OE1 3.37Å; S105-E109 PolarHBondContact O-N 2.94Å; S105-E109 VanDerWaalsContact O-N 3.11Å; Q106-E109 PolarHBondContact O-N 2.84Å; L107-E109 VanDerWaalsContact C-N 3.28Å; L107-E109 PolarHBondContact O-N 2.86Å; E109-D111 VanDerWaalsContact C-N 3.35Å; E109-D111 PolarHBondContact O-N 2.83Å; E109-K112 IonicContact OE1-NZ 3.83Å; E109-K112 IonicContact OE2-NZ 3.89Å; E109-A113 VanDerWaalsContact O-CB 3.26Å; E109-A113 WeakPolarHBondContact O-CB 3.4Å; E109-A113 PolarHBondContact O-N 2.99Å
110C98.6Very high98.4Very high5 Ų541.7 Ų41.73%0.03422%0.218CC..Hα-helixtrans-57.8-48.3170.7-67.10000111.1C70 Y71 Q106 L107 A113 A114C70-C110 HydrophobicContact CB-CB 3.71Å; C70-C110 WeakPolarHBondContact CB-SG 3.5Å; C70-C110 VanDerWaalsContact SG-CA 3.58Å; C70-C110 WeakPolarHBondContact SG-CB 3.4Å; C70-C110 CovalentContact SG-SG 2.03Å; C70-C110 PolarHBondContact SG-SG 3.31Å; Y71-C110 HydrophobicContact CD1-CB 4.32Å; Y71-C110 HydrophobicContact CE1-CB 4.23Å; Q106-C110 PolarHBondContact O-N 2.82Å; Q106-C110 PolarHBondContact O-SG 2.02Å; Q106-C110 VanDerWaalsContact O-SG 3.35Å; L107-C110 WeakPolarHBondContact O-CB 3.38Å; L107-C110 PolarHBondContact O-N 3.38Å; C110-A113 PolarHBondContact O-N 2.83Å; C110-A114 PolarHBondContact O-N 3.43Å; C110-A114 VanDerWaalsContact O-N 3.08Å
111D98.6Very high98.5Very high1 Ų141.4 Ų41.41%0.00522%0.218CC..Hα-helixtrans-70.3-41.2-176.9-740.3000112.2F25 M28 H67 Y71 Y86 L107 C108 E109 A113 A114 A115F25-D111 HydrophobicContact CB-CB 4.3Å; F25-D111 WeakPolarHBondContact CB-OD2 3.2Å; F25-D111 HydrophobicContact CD2-CB 3.61Å; F25-D111 HydrophobicContact CE2-CB 4.18Å; F25-D111 WeakPolarHBondContact CE2-O 3.06Å; F25-D111 HydrophobicContact CG-CB 4.11Å; M28-D111 HydrophobicContact SD-CB 4Å; H67-D111 IonicContact CD2-OD1 2.94Å; H67-D111 IonicContact CE1-OD1 3.66Å; H67-D111 IonicContact NE2-OD1 2.71Å; H67-D111 PolarHBondContact NE2-OD1 2.9Å; Y71-D111 VanDerWaalsContact CE1-OD1 3.31Å; Y71-D111 WeakPolarHBondContact CE1-OD1 3.13Å; Y71-D111 PolarHBondContact OH-OD1 2.82Å; Y71-D111 PolarHBondContact OH-OD2 2.88Å; Y86-D111 WeakPolarHBondContact CE1-OD2 3.21Å; Y86-D111 WeakPolarHBondContact OH-CB 3.42Å; Y86-D111 VanDerWaalsContact OH-CG 3.28Å; Y86-D111 PolarHBondContact OH-OD2 3.37Å; L107-D111 PolarHBondContact O-N 3.29Å; C108-D111 PolarHBondContact O-N 3.18Å; E109-D111 VanDerWaalsContact C-N 3.35Å; E109-D111 PolarHBondContact O-N 2.83Å; D111-A113 VanDerWaalsContact C-N 3.35Å; D111-A113 PolarHBondContact O-N 3.38Å; D111-A114 PolarHBondContact O-N 3.4Å; D111-A115 WeakPolarHBondContact O-CB 3.2Å; D111-A115 PolarHBondContact O-N 3.36Å
112K98.8Very high98.5Very high43 Ų4342.7 Ų42.719%0.18722%0.22CC..Hα-helixtrans-59.2-45.6173.2174.5179.4168.1-177.90111.3M28 I95 C108 E109 A114 A115 Y116M28-K112 HydrophobicContact SD-CB 4.13Å; I95-K112 HydrophobicContact CB-CD 4.27Å; I95-K112 HydrophobicContact CB-CG 4.18Å; I95-K112 HydrophobicContact CG2-CB 4.25Å; I95-K112 HydrophobicContact CG2-CD 3.94Å; I95-K112 HydrophobicContact CG2-CG 3.98Å; I95-K112 WeakPolarHBondContact O-CE 3.24Å; I95-K112 PolarHBondContact O-NZ 2.66Å; C108-K112 VanDerWaalsContact O-CB 3.24Å; C108-K112 WeakPolarHBondContact O-CB 3.24Å; C108-K112 PolarHBondContact O-N 3.47Å; E109-K112 IonicContact OE1-NZ 3.83Å; E109-K112 IonicContact OE2-NZ 3.89Å; K112-A114 PolarHBondContact O-N 3.17Å; K112-A115 PolarHBondContact O-N 3.18Å; K112-Y116 HydrophobicContact CD-CE2 4.3Å; K112-Y116 HydrophobicContact CG-CD2 3.95Å; K112-Y116 HydrophobicContact CG-CE2 3.75Å; K112-Y116 PolarHBondContact O-N 3.2Å
113A98.9Very high98.6Very high56 Ų5644.4 Ų44.446%0.46323%0.232SC..Hα-helixtrans-62.3-43.3178.600000111.8E109 C110 D111 C117E109-A113 VanDerWaalsContact O-CB 3.26Å; E109-A113 WeakPolarHBondContact O-CB 3.4Å; E109-A113 PolarHBondContact O-N 2.99Å; C110-A113 PolarHBondContact O-N 2.83Å; D111-A113 VanDerWaalsContact C-N 3.35Å; D111-A113 PolarHBondContact O-N 3.38Å; A113-C117 VanDerWaalsContact O-CB 3.32Å; A113-C117 WeakPolarHBondContact O-CB 3.5Å; A113-C117 PolarHBondContact O-N 2.95Å
114A98.8Very high98.6Very high4 Ų446.4 Ų46.43%0.03324%0.243CC..Hα-helixtrans-65-46176.400000112F25 H67 C110 D111 K112 Y116 C117 F118F25-A114 HydrophobicContact CE2-CB 3.81Å; F25-A114 HydrophobicContact CZ-CB 3.72Å; H67-A114 HydrophobicContact CB-CB 3.96Å; C110-A114 PolarHBondContact O-N 3.43Å; C110-A114 VanDerWaalsContact O-N 3.08Å; D111-A114 PolarHBondContact O-N 3.4Å; K112-A114 PolarHBondContact O-N 3.17Å; A114-Y116 VanDerWaalsContact C-N 3.34Å; A114-Y116 PolarHBondContact O-N 3.2Å; A114-C117 WeakPolarHBondContact O-CA 3.33Å; A114-C117 WeakPolarHBondContact O-CB 3.38Å; A114-C117 PolarHBondContact O-N 3.45Å; A114-F118 HydrophobicContact CB-CE2 4.38Å; A114-F118 VanDerWaalsContact O-CD2 3.28Å; A114-F118 WeakPolarHBondContact O-CD2 3.4Å; A114-F118 WeakPolarHBondContact O-CG 3.48Å; A114-F118 PolarHBondContact O-N 3.02Å
115A98.8Very high98.6Very high0 Ų044 Ų440%023%0.234CC..Hα-helixtrans-57.8-44.8177.200000112.1F25 M28 I29 T32 I95 D111 K112 F118 A119F25-A115 HydrophobicContact CE2-CB 4.5Å; M28-A115 HydrophobicContact CB-CB 3.84Å; I29-A115 HydrophobicContact CG1-CB 4.39Å; T32-A115 HydrophobicContact CG2-CB 4.26Å; T32-A115 PolarHBondContact OG1-O 3.42Å; I95-A115 HydrophobicContact CD1-CB 4.48Å; D111-A115 WeakPolarHBondContact O-CB 3.2Å; D111-A115 PolarHBondContact O-N 3.36Å; K112-A115 PolarHBondContact O-N 3.18Å; A115-F118 PolarHBondContact O-N 3.08Å; A115-A119 PolarHBondContact O-N 3.14Å
116Y98.9Very high98.6Very high59 Ų5945 Ų4523%0.23124%0.237CC..Hα-helixtrans-68.3-34.4173.8-73.3-34.1000113.8T32 S93 T94 I95 K112 A114 F118 A119 R120T32-Y116 HydrophobicContact CG2-CD1 3.69Å; T32-Y116 HydrophobicContact CG2-CE1 3.6Å; S93-Y116 WeakPolarHBondContact O-CE1 3.03Å; S93-Y116 PolarHBondContact O-OH 2.7Å; T94-Y116 WeakPolarHBondContact CA-OH 3.36Å; I95-Y116 HydrophobicContact CD1-CE1 4.46Å; I95-Y116 PolarHBondContact N-OH 2.92Å; K112-Y116 HydrophobicContact CD-CE2 4.3Å; K112-Y116 HydrophobicContact CG-CD2 3.95Å; K112-Y116 HydrophobicContact CG-CE2 3.75Å; K112-Y116 PolarHBondContact O-N 3.2Å; A114-Y116 VanDerWaalsContact C-N 3.34Å; A114-Y116 PolarHBondContact O-N 3.2Å; Y116-F118 VanDerWaalsContact C-N 3.33Å; Y116-A119 PolarHBondContact O-N 3.28Å; Y116-R120 WeakPolarHBondContact O-CG 3.31Å; Y116-R120 PolarHBondContact O-N 3.32Å
117C98.9Very high98.6Very high16 Ų1649.8 Ų49.811%0.10826%0.257CS..Hα-helixtrans-61.5-43.2173.5-170.20000111.3C63 A113 A114 A119 R120 N121C63-C117 VanDerWaalsContact CA-SG 3.58Å; C63-C117 HydrophobicContact CB-CB 3.61Å; C63-C117 WeakPolarHBondContact CB-SG 3.3Å; C63-C117 WeakPolarHBondContact SG-CB 3.49Å; C63-C117 CovalentContact SG-SG 2.03Å; C63-C117 PolarHBondContact SG-SG 3.17Å; A113-C117 VanDerWaalsContact O-CB 3.32Å; A113-C117 WeakPolarHBondContact O-CB 3.5Å; A113-C117 PolarHBondContact O-N 2.95Å; A114-C117 WeakPolarHBondContact O-CA 3.33Å; A114-C117 WeakPolarHBondContact O-CB 3.38Å; A114-C117 PolarHBondContact O-N 3.45Å; C117-A119 PolarHBondContact O-N 2.96Å; C117-R120 PolarHBondContact O-N 2.99Å; C117-N121 PolarHBondContact O-N 3.3Å; C117-N121 VanDerWaalsContact O-N 3.1Å; C117-N121 PolarHBondContact O-ND2 2.81Å
118F98.9Very high98.6Very high3 Ų355.9 Ų55.91%0.01329%0.29CS..Hα-helixtrans-62.7-42.2173.9-58.8-38.8000112.4F25 I29 T33 Y41 T60 C63 C64 A114 A115 Y116 R120 N121 K122F25-F118 HydrophobicContact CE2-CE2 4.29Å; F25-F118 AromaticContact CZ-CE2 3.81Å; F25-F118 HydrophobicContact CZ-CE2 3.81Å; F25-F118 HydrophobicContact CZ-CZ 4.42Å; I29-F118 HydrophobicContact CD1-CD2 4.25Å; I29-F118 HydrophobicContact CD1-CE2 3.86Å; I29-F118 HydrophobicContact CG1-CD2 3.95Å; I29-F118 HydrophobicContact CG1-CE2 4.02Å; T33-F118 HydrophobicContact CG2-CB 3.75Å; Y41-F118 AromaticContact CD1-CD1 3.97Å; Y41-F118 HydrophobicContact CD1-CD1 3.97Å; Y41-F118 HydrophobicContact CD1-CD2 4.27Å; Y41-F118 HydrophobicContact CD1-CE1 4.13Å; Y41-F118 HydrophobicContact CD1-CE2 4.44Å; Y41-F118 HydrophobicContact CD1-CG 4.04Å; Y41-F118 HydrophobicContact CD1-CZ 4.38Å; Y41-F118 HydrophobicContact CE1-CB 3.86Å; Y41-F118 AromaticContact CE1-CD1 3.91Å; Y41-F118 HydrophobicContact CE1-CD1 3.91Å; Y41-F118 HydrophobicContact CE1-CD2 4.34Å; Y41-F118 AromaticContact CE1-CG 3.8Å; Y41-F118 HydrophobicContact CE1-CG 3.8Å; Y41-F118 HydrophobicContact CG-CD2 4.45Å; Y41-F118 HydrophobicContact CG-CE2 4.47Å; T60-F118 HydrophobicContact CG2-CD1 3.92Å; T60-F118 HydrophobicContact CG2-CE1 4.21Å; C63-F118 HydrophobicContact CB-CD1 3.73Å; C63-F118 HydrophobicContact CB-CE1 3.52Å; C63-F118 HydrophobicContact CB-CZ 4.43Å; C64-F118 WeakPolarHBondContact SG-CE1 3.34Å; C64-F118 VanDerWaalsContact SG-CZ 3.53Å; A114-F118 HydrophobicContact CB-CE2 4.38Å; A114-F118 VanDerWaalsContact O-CD2 3.28Å; A114-F118 WeakPolarHBondContact O-CD2 3.4Å; A114-F118 WeakPolarHBondContact O-CG 3.48Å; A114-F118 PolarHBondContact O-N 3.02Å; A115-F118 PolarHBondContact O-N 3.08Å; Y116-F118 VanDerWaalsContact C-N 3.33Å; F118-R120 PolarHBondContact O-N 3.44Å; F118-N121 CarbonylContact O-C 3.49Å; F118-N121 PolarHBondContact O-N 2.03Å; F118-K122 PolarHBondContact O-N 3.33Å
119A98.8Very high98.6Very high33 Ų3359 Ų5927%0.27330%0.302SS..Hα-helixtrans-61.9-43.317800000112.1T32 T33 A115 Y116 C117 N121 K122T32-A119 WeakPolarHBondContact O-CB 3.47Å; T33-A119 HydrophobicContact CG2-CB 4.28Å; A115-A119 PolarHBondContact O-N 3.14Å; Y116-A119 PolarHBondContact O-N 3.28Å; C117-A119 PolarHBondContact O-N 2.96Å; A119-N121 VanDerWaalsContact C-N 3.32Å; A119-N121 PolarHBondContact O-N 3.32Å; A119-K122 VanDerWaalsContact O-CB 3.26Å; A119-K122 WeakPolarHBondContact O-CB 3.4Å; A119-K122 PolarHBondContact O-N 3.48Å
120R98.8Very high98.5Very high166 Ų16656.1 Ų56.163%0.62629%0.288SS*.Hα-helixtrans-62.6-37.3175.9-73-170.9-59.2-95.81.5112.8Y116 C117 F118 K122Y116-R120 WeakPolarHBondContact O-CG 3.31Å; Y116-R120 PolarHBondContact O-N 3.32Å; C117-R120 PolarHBondContact O-N 2.99Å; F118-R120 PolarHBondContact O-N 3.44Å; R120-K122 VanDerWaalsContact C-N 3.34Å
121N98.8Very high98.4Very high37 Ų3762.7 Ų62.720%0.19831%0.314CS..THydrogen-bonded Turntrans-93.912.6-178.3-65.2-66.5000113.5A59 C63 C117 F118 A119 S123 T124 Y125A59-N121 HydrophobicContact CB-CB 4.14Å; A59-N121 WeakPolarHBondContact CB-OD1 2.99Å; C63-N121 PolarHBondContact SG-ND2 3.15Å; C117-N121 PolarHBondContact O-N 3.3Å; C117-N121 VanDerWaalsContact O-N 3.1Å; C117-N121 PolarHBondContact O-ND2 2.81Å; F118-N121 CarbonylContact O-C 3.49Å; F118-N121 PolarHBondContact O-N 2.03Å; A119-N121 VanDerWaalsContact C-N 3.32Å; A119-N121 PolarHBondContact O-N 3.32Å; N121-S123 VanDerWaalsContact C-N 3.26Å; N121-S123 PolarHBondContact O-N 3.48Å; N121-T124 PolarHBondContact O-N 3.44Å; N121-T124 VanDerWaalsContact O-N 3.14Å; N121-T124 PolarHBondContact O-OG1 3.36Å; N121-Y125 PolarHBondContact O-N 3.4Å
122K98.3Very high98.3Very high104 Ų10465.1 Ų65.145%0.45232%0.323SS..G310 helixtrans-62-32.2-176.7-176.8177.1169.9-179.30112.7T33 F118 A119 R120 T124 Y125T33-K122 WeakPolarHBondContact O-CE 3.34Å; T33-K122 PolarHBondContact O-NZ 3.42Å; F118-K122 PolarHBondContact O-N 3.33Å; A119-K122 VanDerWaalsContact O-CB 3.26Å; A119-K122 WeakPolarHBondContact O-CB 3.4Å; A119-K122 PolarHBondContact O-N 3.48Å; R120-K122 VanDerWaalsContact C-N 3.34Å; K122-T124 VanDerWaalsContact C-N 3.29Å; K122-T124 PolarHBondContact O-N 3.15Å; K122-Y125 VanDerWaalsContact O-CB 3.31Å; K122-Y125 WeakPolarHBondContact O-CB 3.33Å; K122-Y125 PolarHBondContact O-N 2.82Å
123S98.3Very high98.1Very high116 Ų11665.7 Ų65.781%0.81133%0.333SS*.G310 helixtrans-66.8-29.4178.2530000113N121N121-S123 VanDerWaalsContact C-N 3.26Å; N121-S123 PolarHBondContact O-N 3.48Å
124T98.5Very high97.7Very high77 Ų7766.4 Ų66.447%0.47233%0.328SS..G310 helixtrans-98.85.3177.757.10000113.1N121 K122 N126N121-T124 PolarHBondContact O-N 3.44Å; N121-T124 VanDerWaalsContact O-N 3.14Å; N121-T124 PolarHBondContact O-OG1 3.36Å; K122-T124 VanDerWaalsContact C-N 3.29Å; K122-T124 PolarHBondContact O-N 3.15Å; T124-N126 PolarHBondContact O-N 3.4Å
125Y98.6Very high97.4Very high26 Ų2674.2 Ų74.210%0.10236%0.362CS..  trans-61124.2176.9178.4-79000110.1K35 S40 Y41 Y44 T60 N121 K122 K127 Q130K35-Y125 HydrophobicContact CD-CD2 4.47Å; K35-Y125 HydrophobicContact CD-CE2 4.27Å; S40-Y125 WeakPolarHBondContact CA-OH 3.44Å; S40-Y125 PolarHBondContact O-OH 2.72Å; Y41-Y125 HydrophobicContact CD1-CE2 4.16Å; Y41-Y125 AromaticContact CE1-CD2 3.8Å; Y41-Y125 HydrophobicContact CE1-CD2 3.8Å; Y41-Y125 AromaticContact CE1-CE2 3.7Å; Y41-Y125 HydrophobicContact CE1-CE2 3.7Å; Y44-Y125 HydrophobicContact CD2-CD2 4.17Å; Y44-Y125 AromaticContact CD2-CE2 3.45Å; Y44-Y125 HydrophobicContact CD2-CE2 3.45Å; Y44-Y125 VanDerWaalsContact CD2-CE2 3.45Å; Y44-Y125 AromaticContact CD2-CZ 3.71Å; Y44-Y125 HydrophobicContact CE2-CD1 4.35Å; Y44-Y125 AromaticContact CE2-CD2 3.61Å; Y44-Y125 HydrophobicContact CE2-CD2 3.61Å; Y44-Y125 HydrophobicContact CE2-CE1 4.06Å; Y44-Y125 AromaticContact CE2-CE2 3.28Å; Y44-Y125 HydrophobicContact CE2-CE2 3.28Å; Y44-Y125 HydrophobicContact CE2-CG 4.14Å; Y44-Y125 AromaticContact CE2-CZ 3.52Å; T60-Y125 HydrophobicContact CG2-CD2 4.38Å; N121-Y125 PolarHBondContact O-N 3.4Å; K122-Y125 VanDerWaalsContact O-CB 3.31Å; K122-Y125 WeakPolarHBondContact O-CB 3.33Å; K122-Y125 PolarHBondContact O-N 2.82Å; Y125-K127 HydrophobicContact CE1-CG 4.06Å; Y125-Q130 VanDerWaalsContact OH-CD 3.27Å; Y125-Q130 WeakPolarHBondContact OH-CG 3.16Å; Y125-Q130 PolarHBondContact OH-OE1 2.91Å
126N98.4Very high97.3Very high53 Ų5378.9 Ų78.928%0.28339%0.386SS..  trans-111.7115.7-177.6-171.4-17.2000111.2Y44 T124 N128 Y129Y44-N126 VanDerWaalsContact CE2-O 3.24Å; Y44-N126 WeakPolarHBondContact CE2-O 3.01Å; Y44-N126 PolarHBondContact OH-N 2.87Å; Y44-N126 PolarHBondContact OH-O 3.49Å; T124-N126 PolarHBondContact O-N 3.4Å; N126-N128 PolarHBondContact O-N 3.46Å; N126-N128 VanDerWaalsContact O-N 3.14Å; N126-N128 VanDerWaalsContact OD1-CB 3.3Å; N126-N128 WeakPolarHBondContact OD1-CB 2.86Å; N126-N128 PolarHBondContact OD1-N 2.95Å; N126-Y129 HydrophobicContact CB-CD2 3.76Å; N126-Y129 HydrophobicContact CB-CE2 4.03Å; N126-Y129 HydrophobicContact CB-CG 4.49Å; N126-Y129 PolarHBondContact O-N 2.9Å
127K98.1Very high97.2Very high157 Ų15776.4 Ų76.468%0.68338%0.377SS*.G310 helixtrans-59.2-25.8178.7-72.7-176.1177.9-1800113.4Y125 Y129 Q130Y125-K127 HydrophobicContact CE1-CG 4.06Å; K127-Y129 PolarHBondContact O-N 3.44Å; K127-Q130 VanDerWaalsContact O-CB 3.31Å; K127-Q130 WeakPolarHBondContact O-CB 3.49Å; K127-Q130 PolarHBondContact O-N 3.43Å; K127-Q130 VanDerWaalsContact O-N 3.08Å
128N98.2Very high97.1Very high130 Ų13085 Ų8570%0.69541%0.407SS*.G310 helixtrans-64.3-19.6177.1-63.4-14.4000112.7N126N126-N128 PolarHBondContact O-N 3.46Å; N126-N128 VanDerWaalsContact O-N 3.14Å; N126-N128 VanDerWaalsContact OD1-CB 3.3Å; N126-N128 WeakPolarHBondContact OD1-CB 2.86Å; N126-N128 PolarHBondContact OD1-N 2.95Å
129Y98.3Very high97Very high64 Ų6488 Ų8825%0.25144%0.439SS..G310 helixtrans-97.4-3.5176.8-56.8-36000113.4Y44 G45 K57 D58 N126 K127 Y131 Y132Y44-Y129 CarbonylContact C-O 3.17Å; Y44-Y129 WeakPolarHBondContact CA-O 3.46Å; Y44-Y129 HydrophobicContact CE1-CD2 4.37Å; G45-Y129 PolarHBondContact N-O 3.48Å; K57-Y129 HydrophobicContact CB-CD1 4.38Å; K57-Y129 HydrophobicContact CB-CD2 3.9Å; K57-Y129 HydrophobicContact CB-CE1 4.4Å; K57-Y129 HydrophobicContact CB-CE2 3.91Å; K57-Y129 HydrophobicContact CB-CG 4.16Å; K57-Y129 HydrophobicContact CG-CD1 4.34Å; K57-Y129 HydrophobicContact CG-CE1 4.44Å; K57-Y129 HydrophobicContact CG-CG 4.48Å; D58-Y129 WeakPolarHBondContact OD2-CD2 3.36Å; N126-Y129 HydrophobicContact CB-CD2 3.76Å; N126-Y129 HydrophobicContact CB-CE2 4.03Å; N126-Y129 HydrophobicContact CB-CG 4.49Å; N126-Y129 PolarHBondContact O-N 2.9Å; K127-Y129 PolarHBondContact O-N 3.44Å; Y129-Y131 PolarHBondContact O-N 3.24Å; Y129-Y132 AromaticContact CD1-CD2 3.76Å; Y129-Y132 HydrophobicContact CD1-CD2 3.76Å; Y129-Y132 AromaticContact CD1-CE2 3.98Å; Y129-Y132 HydrophobicContact CD1-CE2 3.98Å; Y129-Y132 HydrophobicContact CD1-CG 4.47Å; Y129-Y132 HydrophobicContact CE1-CD2 4.48Å; Y129-Y132 HydrophobicContact CE1-CE2 4.25Å; Y129-Y132 WeakPolarHBondContact O-CB 3.48Å; Y129-Y132 PolarHBondContact O-N 2.89Å
130Q97.4Very high96.8Very high29 Ų2991.1 Ų91.114%0.13646%0.459CS..THydrogen-bonded Turntrans-64.4-34.7-172.2-178.8171.2-28.400114.7L39 F43 Y44 Y125 K127L39-Q130 WeakPolarHBondContact O-CG 3.26Å; L39-Q130 PolarHBondContact O-NE2 2.91Å; F43-Q130 CarbonylContact C-O 3.58Å; F43-Q130 CarbonylContact O-C 3.29Å; Y44-Q130 HydrophobicContact CD2-CB 4.41Å; Y125-Q130 VanDerWaalsContact OH-CD 3.27Å; Y125-Q130 WeakPolarHBondContact OH-CG 3.16Å; Y125-Q130 PolarHBondContact OH-OE1 2.91Å; K127-Q130 VanDerWaalsContact O-CB 3.31Å; K127-Q130 WeakPolarHBondContact O-CB 3.49Å; K127-Q130 PolarHBondContact O-N 3.43Å; K127-Q130 VanDerWaalsContact O-N 3.08Å
131Y96.5Very high96.7Very high143 Ų14386.6 Ų86.656%0.56145%0.45SS*.BIsolated β-bridgetrans-124.253.4175.9-58.8-67.1000109.3L39 F43 Y129L39-Y131 PolarHBondContact O-OH 2.92Å; F43-Y131 HydrophobicContact CB-CD1 4.23Å; F43-Y131 HydrophobicContact CD2-CD1 4.15Å; F43-Y131 HydrophobicContact CD2-CE1 4.26Å; Y129-Y131 PolarHBondContact O-N 3.24Å
132Y95.9Very high96.5Very high51 Ų5187.2 Ų87.220%0.246%0.456CS..  trans-80.5129.5-171.6-162-97.9000110.7F43 G45 K57 Y129 N134 L136F43-Y132 PolarHBondContact O-N 3.35Å; F43-Y132 VanDerWaalsContact O-N 3.15Å; G45-Y132 WeakPolarHBondContact O-CB 3.39Å; K57-Y132 HydrophobicContact CD-CE1 4.42Å; K57-Y132 WeakPolarHBondContact CE-OH 3.4Å; K57-Y132 PolarHBondContact NZ-OH 2.91Å; Y129-Y132 AromaticContact CD1-CD2 3.76Å; Y129-Y132 HydrophobicContact CD1-CD2 3.76Å; Y129-Y132 AromaticContact CD1-CE2 3.98Å; Y129-Y132 HydrophobicContact CD1-CE2 3.98Å; Y129-Y132 HydrophobicContact CD1-CG 4.47Å; Y129-Y132 HydrophobicContact CE1-CD2 4.48Å; Y129-Y132 HydrophobicContact CE1-CE2 4.25Å; Y129-Y132 WeakPolarHBondContact O-CB 3.48Å; Y129-Y132 PolarHBondContact O-N 2.89Å; Y132-N134 PolarHBondContact O-N 3.35Å; Y132-L136 HydrophobicContact CE1-CB 3.59Å; Y132-L136 HydrophobicContact CE1-CD1 4.5Å; Y132-L136 HydrophobicContact CE2-CD1 4.31Å
133S94.3Very high96.3Very high56 Ų5693.6 Ų93.639%0.39248%0.477SS..  trans-72.6122.7-179.3-174.50000110.7K135 L136S133-K135 PolarHBondContact O-N 3.31Å; S133-K135 PolarHBondContact OG-N 2.94Å; S133-L136 WeakPolarHBondContact O-CB 3.39Å; S133-L136 PolarHBondContact O-N 3.36Å
134N90.1Very high96.1Very high70 Ų7093.6 Ų93.637%0.37448%0.476SS..G310 helixtrans-56-18.7173.7-73.2-9.3000113.5K53 Y132 L136 C137K53-N134 WeakPolarHBondContact CE-O 3.25Å; Y132-N134 PolarHBondContact O-N 3.35Å; N134-L136 PolarHBondContact O-N 2.94Å; N134-C137 WeakPolarHBondContact O-CB 3.48Å; N134-C137 PolarHBondContact O-N 3.49Å
135K93.6Very high96Very high169 Ų16994.4 Ų94.474%0.73548%0.476SS*.G310 helixtrans-65.7-26.1173.2-63.4-178.1-179179.80112.9S133 C137S133-K135 PolarHBondContact O-N 3.31Å; S133-K135 PolarHBondContact OG-N 2.94Å; K135-C137 VanDerWaalsContact C-N 3.34Å
136L95.3Very high95.8Very high97 Ų9798 Ų9851%0.50850%0.496SS..G310 helixtrans-88.6-3.6179.3-56.7175.6000112.7Y132 S133 N134 R138Y132-L136 HydrophobicContact CE1-CB 3.59Å; Y132-L136 HydrophobicContact CE1-CD1 4.5Å; Y132-L136 HydrophobicContact CE2-CD1 4.31Å; S133-L136 WeakPolarHBondContact O-CB 3.39Å; S133-L136 PolarHBondContact O-N 3.36Å; N134-L136 PolarHBondContact O-N 2.94Å; L136-R138 PolarHBondContact O-N 3.37Å
137C97Very high95.7Very high7 Ų7100.5 Ų100.55%0.04751%0.507CS..  trans-77.4119.5176.4-62.40000110.5C46 K53 N134 K135C46-C137 WeakPolarHBondContact CA-SG 3.48Å; C46-C137 HydrophobicContact CB-CB 3.82Å; C46-C137 WeakPolarHBondContact CB-SG 3.33Å; C46-C137 VanDerWaalsContact SG-CA 3.57Å; C46-C137 WeakPolarHBondContact SG-CB 3.3Å; C46-C137 CovalentContact SG-SG 2.03Å; C46-C137 PolarHBondContact SG-SG 3Å; K53-C137 HydrophobicContact CG-CB 4.06Å; K53-C137 WeakPolarHBondContact O-CB 3.17Å; N134-C137 WeakPolarHBondContact O-CB 3.48Å; N134-C137 PolarHBondContact O-N 3.49Å; K135-C137 VanDerWaalsContact C-N 3.34Å
138R96.7Very high95.5Very high197 Ų19797.2 Ų97.274%0.74350%0.497SS*.  trans-131.3169.9-175.4-58.3-64.4-176.6146.92.6109.8G54 A55 L136G54-R138 CarbonylContact C-O 3.42Å; G54-R138 WeakPolarHBondContact CA-O 3.42Å; A55-R138 PolarHBondContact N-O 3.08Å; L136-R138 PolarHBondContact O-N 3.37Å
139G96.6Very high95.4Very high65 Ų6595.1 Ų95.167%0.6749%0.485SS*.SBendtrans84.7-171.2-178.300000113.2G54G54-G139 WeakPolarHBondContact CA-O 3.38Å
140S96.1Very high95.2Very high99 Ų9997.2 Ų97.269%0.69250%0.5SS*.PPolyproline II helixtrans-80.6129.5-177.355.70000112G54 A55 P142G54-S140 CarbonylContact C-O 3.52Å; A55-S140 PolarHBondContact N-O 3.43Å; S140-P142 WeakPolarHBondContact O-CD 3.23Å
141T96.3Very high95Very high71 Ų71102.1 Ų102.144%0.43653%0.526SS..PPolyproline II helixtrans-67.3124.6167.1-52.80000109.3K53 G54K53-T141 WeakPolarHBondContact CA-OG1 3.18Å; G54-T141 PolarHBondContact N-OG1 3.23Å
142P95.4Very high94.9Very high51 Ų5198.9 Ų98.933%0.33152%0.524SS..PPolyproline II helixtrans-58.7144.7174.4-23.233.9000111.7P56 V65 S140P56-P142 HydrophobicContact CG-CG 4.28Å; V65-P142 HydrophobicContact CG1-CB 3.86Å; V65-P142 HydrophobicContact CG1-CG 4.14Å; V65-P142 HydrophobicContact CG2-CG 4.37Å; S140-P142 WeakPolarHBondContact O-CD 3.23Å
143R93.8Very high94.8Very high237 Ų237102.9 Ų102.989%0.89455%0.551SS**PPolyproline II helixtrans-87.7144.9174.8-68.5-173.8178.9170.20.2110.7
144C93.1Very high94.9Very high116 Ų116107.2 Ų107.278%0.78457%0.565SS**  trans-840153.7-42.20000107.6C69C69-C144 WeakPolarHBondContact CA-SG 3.27Å; C69-C144 HydrophobicContact CB-CB 3.68Å; C69-C144 WeakPolarHBondContact CB-SG 3.38Å; C69-C144 VanDerWaalsContact SG-CA 3.52Å; C69-C144 WeakPolarHBondContact SG-CB 3.4Å; C69-C144 CovalentContact SG-SG 2.03Å; C69-C144 PolarHBondContact SG-SG 3.49Å

Retrieved 144 of 144 residues in 1352.2 ms (Link to these results)

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