A0A3Q0KL06_SCHMA Loading...

Centrosomal protein of 72 kD (Cep72 protein),putative

AlphaFold DB , UniProt , Accession A0A3Q0KL06, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 614 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
1M45.3Very low75.6Confident248 Ų24880.4 Ų80.4100%1.22244%0.441SS*.  0131.50-70171.5172.700107.4
2S58.1Low76.6Confident50 Ų5073.7 Ų73.735%0.3540%0.404SS..  trans-69.7141.3172.5-510000109.8C4 Y35S2-C4 PolarHBondContact O-N 3.47Å; S2-Y35 WeakPolarHBondContact CB-O 3.28Å; S2-Y35 PolarHBondContact OG-O 3.48Å
3K67.9Low77.4Confident138 Ų13872.5 Ų72.560%0.639%0.392SS*.EExtended strand (participates in β ladder)trans-76113.9175.2-168.7177.9177.1-171.20108.8L5 E36 K38K3-L5 HydrophobicContact CD-CD2 3.77Å; K3-L5 HydrophobicContact CG-CD2 3.83Å; K3-L5 HydrophobicContact CG-CG 4.46Å; K3-E36 WeakPolarHBondContact CB-O 3.45Å; K3-E36 PolarHBondContact N-O 3.22Å; K3-K38 PolarHBondContact O-N 3.48Å
4C71.1Confident78Confident83 Ų8378 Ų7856%0.56141%0.414SS*.EExtended strand (participates in β ladder)trans-70.3125166.9-65.20000108.6S2 K38S2-C4 PolarHBondContact O-N 3.47Å; C4-K38 CarbonylContact C-O 3.54Å; C4-K38 WeakPolarHBondContact CA-O 3.48Å
5L75.7Confident78.3Confident20 Ų2077.3 Ų77.311%0.10541%0.406CS..EExtended strand (participates in β ladder)trans-112.5126-178.6-64.3176000110.5K3 I7 W11 E37 K38 S40K3-L5 HydrophobicContact CD-CD2 3.77Å; K3-L5 HydrophobicContact CG-CD2 3.83Å; K3-L5 HydrophobicContact CG-CG 4.46Å; L5-I7 HydrophobicContact CB-CG2 4.23Å; L5-W11 HydrophobicContact CD1-CZ2 3.57Å; L5-E37 HydrophobicContact CD1-CB 3.8Å; L5-E37 HydrophobicContact CD1-CG 3.95Å; L5-K38 PolarHBondContact N-O 3.09Å; L5-S40 PolarHBondContact O-N 3.19Å; L5-S40 PolarHBondContact O-OG 3.41Å
6S80.7Confident78.5Confident91 Ų9173.8 Ų73.864%0.63639%0.389SS*.EExtended strand (participates in β ladder)trans-82.2119.1150.1-166.30000106.4
7I85.4Confident78.6Confident11 Ų1177.4 Ų77.46%0.05640%0.4CS..  trans-86.6146.8-174.253.8163.4000111.1L5 W11 V12 I39 L42 S45L5-I7 HydrophobicContact CB-CG2 4.23Å; I7-W11 HydrophobicContact CB-CD2 4.36Å; I7-W11 HydrophobicContact CB-CE3 3.78Å; I7-W11 HydrophobicContact CB-CZ3 4.08Å; I7-W11 HydrophobicContact CD1-CZ3 4.49Å; I7-W11 HydrophobicContact CG2-CD2 3.86Å; I7-W11 HydrophobicContact CG2-CE3 3.38Å; I7-W11 HydrophobicContact CG2-CH2 3.7Å; I7-W11 HydrophobicContact CG2-CZ2 4.17Å; I7-W11 HydrophobicContact CG2-CZ3 3.32Å; I7-V12 HydrophobicContact CD1-CG2 4.11Å; I7-I39 HydrophobicContact CD1-CD1 4.3Å; I7-I39 HydrophobicContact CD1-CG2 4.15Å; I7-I39 HydrophobicContact CG1-CG2 4.04Å; I7-I39 HydrophobicContact CG2-CB 4.48Å; I7-I39 HydrophobicContact CG2-CD1 4.3Å; I7-I39 HydrophobicContact CG2-CG1 3.89Å; I7-I39 HydrophobicContact CG2-CG2 3.98Å; I7-L42 HydrophobicContact CD1-CD2 4.02Å; I7-S45 WeakPolarHBondContact CD1-OG 3.41Å; I7-S45 WeakPolarHBondContact CG1-OG 3.28Å; I7-S45 WeakPolarHBondContact O-CB 3.1Å
8S86.1Confident78.2Confident63 Ų6374.1 Ų74.144%0.44138%0.383SS..  trans-104.7163166.865.70000109.7D10 W11 V12S8-D10 VanDerWaalsContact C-N 3.27Å; S8-D10 PolarHBondContact O-N 3.38Å; S8-W11 PolarHBondContact O-N 3.17Å; S8-W11 PolarHBondContact OG-N 3.48Å; S8-V12 PolarHBondContact O-N 2.66Å
9E86.6Confident77.5Confident39 Ų3976.1 Ų76.118%0.18240%0.404CS..Hα-helixtrans-59.5-40.3173.8-177.2-178.411400111.8W11 V12 K13 L23 H48E9-W11 VanDerWaalsContact C-N 3.31Å; E9-W11 PolarHBondContact O-N 3.43Å; E9-V12 WeakPolarHBondContact O-CA 3.33Å; E9-V12 WeakPolarHBondContact O-CB 3.4Å; E9-V12 PolarHBondContact O-N 3.22Å; E9-K13 PolarHBondContact O-N 3.45Å; E9-K13 WeakPolarHBondContact OE1-CE 3.47Å; E9-K13 IonicContact OE1-NZ 2.68Å; E9-K13 PolarHBondContact OE1-NZ 3.18Å; E9-L23 HydrophobicContact CG-CD1 3.79Å; E9-L23 WeakPolarHBondContact OE1-CD1 3.45Å; E9-H48 IonicContact OE1-ND1 3.12Å; E9-H48 IonicContact OE2-CE1 3.71Å; E9-H48 IonicContact OE2-CG 2.62Å; E9-H48 IonicContact OE2-ND1 3.69Å; E9-H48 PolarHBondContact OE2-ND1 3.27Å
10D85.8Confident76.9Confident102 Ų10276.7 Ų76.755%0.54543%0.43SS..Hα-helixtrans-67.8-31.7179.8-60.4-38.7000112.4S8 V12 K13 E14S8-D10 VanDerWaalsContact C-N 3.27Å; S8-D10 PolarHBondContact O-N 3.38Å; D10-V12 VanDerWaalsContact C-N 3.31Å; D10-V12 PolarHBondContact O-N 3.1Å; D10-K13 PolarHBondContact O-N 3.45Å; D10-K13 IonicContact OD1-NZ 3.16Å; D10-K13 PolarHBondContact OD1-NZ 3.13Å; D10-E14 WeakPolarHBondContact O-CB 3.4Å; D10-E14 PolarHBondContact O-N 2.89Å
11W88.9Confident76.4Confident39 Ų3977.7 Ų77.715%0.14843%0.431CS..Hα-helixtrans-64.7-36.2169.3-179.991.1000111.8L5 I7 S8 E9 K15 L31 I39L5-W11 HydrophobicContact CD1-CZ2 3.57Å; I7-W11 HydrophobicContact CB-CD2 4.36Å; I7-W11 HydrophobicContact CB-CE3 3.78Å; I7-W11 HydrophobicContact CB-CZ3 4.08Å; I7-W11 HydrophobicContact CD1-CZ3 4.49Å; I7-W11 HydrophobicContact CG2-CD2 3.86Å; I7-W11 HydrophobicContact CG2-CE3 3.38Å; I7-W11 HydrophobicContact CG2-CH2 3.7Å; I7-W11 HydrophobicContact CG2-CZ2 4.17Å; I7-W11 HydrophobicContact CG2-CZ3 3.32Å; S8-W11 PolarHBondContact O-N 3.17Å; S8-W11 PolarHBondContact OG-N 3.48Å; E9-W11 VanDerWaalsContact C-N 3.31Å; E9-W11 PolarHBondContact O-N 3.43Å; W11-K15 HydrophobicContact CD2-CD 4.44Å; W11-K15 HydrophobicContact CE3-CD 4.28Å; W11-K15 HydrophobicContact CH2-CD 3.29Å; W11-K15 HydrophobicContact CZ2-CD 3.41Å; W11-K15 VanDerWaalsContact CZ2-CD 3.41Å; W11-K15 VanDerWaalsContact CZ2-NZ 3.26Å; W11-K15 HydrophobicContact CZ3-CD 3.72Å; W11-K15 WeakPolarHBondContact O-CB 3.25Å; W11-K15 PolarHBondContact O-N 3.3Å; W11-L31 HydrophobicContact CZ3-CD2 4.13Å; W11-I39 HydrophobicContact CH2-CD1 4.03Å; W11-I39 HydrophobicContact CH2-CG1 4.02Å; W11-I39 HydrophobicContact CZ3-CD1 4.13Å; W11-I39 HydrophobicContact CZ3-CG1 4.44Å
12V88Confident77.9Confident0 Ų069.7 Ų69.70%039%0.393CS..Hα-helixtrans-66.9-44.3173.6-178.90000110.4I7 S8 E9 D10 E14 K15 V16 L29 L31 L46 F49I7-V12 HydrophobicContact CD1-CG2 4.11Å; S8-V12 PolarHBondContact O-N 2.66Å; E9-V12 WeakPolarHBondContact O-CA 3.33Å; E9-V12 WeakPolarHBondContact O-CB 3.4Å; E9-V12 PolarHBondContact O-N 3.22Å; D10-V12 VanDerWaalsContact C-N 3.31Å; D10-V12 PolarHBondContact O-N 3.1Å; V12-E14 PolarHBondContact O-N 3.4Å; V12-K15 PolarHBondContact O-N 3.05Å; V12-V16 HydrophobicContact CG1-CG2 4.21Å; V12-V16 WeakPolarHBondContact O-CB 3.5Å; V12-V16 VanDerWaalsContact O-CG2 3.26Å; V12-V16 WeakPolarHBondContact O-CG2 3.42Å; V12-V16 PolarHBondContact O-N 3.19Å; V12-L29 HydrophobicContact CG1-CD1 3.96Å; V12-L29 HydrophobicContact CG1-CD2 4.31Å; V12-L31 HydrophobicContact CG1-CD1 4.33Å; V12-L31 HydrophobicContact CG1-CD2 4.44Å; V12-L31 HydrophobicContact CG2-CD1 4.22Å; V12-L46 HydrophobicContact CG2-CD2 4.48Å; V12-F49 HydrophobicContact CB-CZ 4.32Å; V12-F49 HydrophobicContact CG1-CE1 4.25Å; V12-F49 HydrophobicContact CG1-CE2 4.13Å; V12-F49 HydrophobicContact CG1-CZ 3.51Å
13K86.8Confident79Confident59 Ų5967.8 Ų67.826%0.25738%0.379SS..Hα-helixtrans-57-48.2174-67.6172.2-167.6146.70111.7E9 D10 K17 I18 L23E9-K13 PolarHBondContact O-N 3.45Å; E9-K13 WeakPolarHBondContact OE1-CE 3.47Å; E9-K13 IonicContact OE1-NZ 2.68Å; E9-K13 PolarHBondContact OE1-NZ 3.18Å; D10-K13 PolarHBondContact O-N 3.45Å; D10-K13 IonicContact OD1-NZ 3.16Å; D10-K13 PolarHBondContact OD1-NZ 3.13Å; K13-K17 CarbonylContact O-C 3.57Å; K13-K17 WeakPolarHBondContact O-CA 3.3Å; K13-K17 PolarHBondContact O-N 3.21Å; K13-I18 PolarHBondContact O-N 2.95Å; K13-L23 HydrophobicContact CG-CD2 4.22Å
14E85.4Confident79.8Confident149 Ų14965.3 Ų65.370%0.69637%0.37SS*.Hα-helixtrans-62.1-51179-174.5-176.3178.300111.4D10 V12 V16 K17D10-E14 WeakPolarHBondContact O-CB 3.4Å; D10-E14 PolarHBondContact O-N 2.89Å; V12-E14 PolarHBondContact O-N 3.4Å; E14-V16 VanDerWaalsContact C-N 3.31Å; E14-V16 PolarHBondContact O-N 3.34Å; E14-K17 PolarHBondContact O-N 3.4Å; E14-K17 VanDerWaalsContact O-N 3.1Å
15K82.5Confident80.4Confident68 Ų6865.5 Ų65.530%0.29637%0.365SS..Hα-helixtrans-64.2-35.4-175.8-172158.4-171.8154.50113.2W11 V12 L31 E37W11-K15 HydrophobicContact CD2-CD 4.44Å; W11-K15 HydrophobicContact CE3-CD 4.28Å; W11-K15 HydrophobicContact CH2-CD 3.29Å; W11-K15 HydrophobicContact CZ2-CD 3.41Å; W11-K15 VanDerWaalsContact CZ2-CD 3.41Å; W11-K15 VanDerWaalsContact CZ2-NZ 3.26Å; W11-K15 HydrophobicContact CZ3-CD 3.72Å; W11-K15 WeakPolarHBondContact O-CB 3.25Å; W11-K15 PolarHBondContact O-N 3.3Å; V12-K15 PolarHBondContact O-N 3.05Å; K15-L31 HydrophobicContact CD-CD2 4.43Å; K15-E37 IonicContact NZ-OE2 3.68Å; K15-E37 PolarHBondContact NZ-OE2 3.42Å
16V81.6Confident81.1Confident21 Ų2165.1 Ų65.113%0.12736%0.363CS..Hα-helixtrans-92.1-5.2179.1-170.90000111.6V12 E14 I18 L29 L31 L474V12-V16 HydrophobicContact CG1-CG2 4.21Å; V12-V16 WeakPolarHBondContact O-CB 3.5Å; V12-V16 VanDerWaalsContact O-CG2 3.26Å; V12-V16 WeakPolarHBondContact O-CG2 3.42Å; V12-V16 PolarHBondContact O-N 3.19Å; E14-V16 VanDerWaalsContact C-N 3.31Å; E14-V16 PolarHBondContact O-N 3.34Å; V16-I18 VanDerWaalsContact C-N 3.33Å; V16-I18 HydrophobicContact CB-CD1 3.7Å; V16-I18 HydrophobicContact CB-CG1 3.94Å; V16-I18 HydrophobicContact CG1-CD1 3.71Å; V16-I18 HydrophobicContact CG1-CG1 3.81Å; V16-L29 HydrophobicContact CG2-CD1 3.71Å; V16-L31 HydrophobicContact CG2-CD2 4.19Å; V16-L474 HydrophobicContact CG1-CB 3.54Å; V16-L474 HydrophobicContact CG1-CD1 3.62Å; V16-L474 HydrophobicContact CG1-CG 4.18Å
17K79.9Confident81.6Confident135 Ų13565.2 Ų65.259%0.58735%0.352SS*.THydrogen-bonded Turntrans58.837.8-178.2-56.6-175.3175.6-174.60114.3K13 E14 S19 L476K13-K17 CarbonylContact O-C 3.57Å; K13-K17 WeakPolarHBondContact O-CA 3.3Å; K13-K17 PolarHBondContact O-N 3.21Å; E14-K17 PolarHBondContact O-N 3.4Å; E14-K17 VanDerWaalsContact O-N 3.1Å; K17-S19 PolarHBondContact O-N 3.29Å; K17-L476 HydrophobicContact CD-CD2 4.07Å; K17-L476 VanDerWaalsContact CE-CD2 3.49Å; K17-L476 VanDerWaalsContact NZ-CD2 3.34Å
18I72.6Confident82Confident18 Ų1865.7 Ų65.79%0.09236%0.355CS..  trans-82.6103.9178.7-56.7154.2000108.6K13 V16 E21 L23 I26 F49 L474K13-I18 PolarHBondContact O-N 2.95Å; V16-I18 VanDerWaalsContact C-N 3.33Å; V16-I18 HydrophobicContact CB-CD1 3.7Å; V16-I18 HydrophobicContact CB-CG1 3.94Å; V16-I18 HydrophobicContact CG1-CD1 3.71Å; V16-I18 HydrophobicContact CG1-CG1 3.81Å; I18-E21 HydrophobicContact CG2-CB 3.83Å; I18-E21 HydrophobicContact CG2-CG 4.22Å; I18-L23 HydrophobicContact CD1-CD2 4.16Å; I18-L23 HydrophobicContact CG2-CD2 4.11Å; I18-I26 HydrophobicContact CD1-CD1 3.42Å; I18-I26 VanDerWaalsContact CD1-CD1 3.42Å; I18-I26 HydrophobicContact CG1-CD1 4.12Å; I18-I26 HydrophobicContact CG2-CD1 4.41Å; I18-F49 HydrophobicContact CD1-CE1 4.47Å; I18-L474 HydrophobicContact CG1-CD1 4.14Å
19S64.9Low82.4Confident111 Ų11162.7 Ų62.778%0.77633%0.334SS*.  trans-113.4105.8173.960.80000110.8K17K17-S19 PolarHBondContact O-N 3.29Å
20G64.1Low82.8Confident89 Ų8963.5 Ų63.592%0.91834%0.339SS*.SBendtrans85.82.7171.400000116.8
21E66.7Low83.1Confident98 Ų9858.8 Ų58.846%0.45831%0.314SS..  trans-81.3150171.9-54.2-173.9145.700111.4I18 L23I18-E21 HydrophobicContact CG2-CB 3.83Å; I18-E21 HydrophobicContact CG2-CG 4.22Å; E21-L23 PolarHBondContact O-N 2.98Å
22N76.7Confident83.3Confident79 Ų7959.2 Ų59.242%0.42232%0.318SS..  trans-71.8116.3167.6-175.45.7000109E24 D25N22-E24 PolarHBondContact ND2-OE2 2.88Å; N22-E24 PolarHBondContact O-N 3.35Å; N22-E24 WeakPolarHBondContact OD1-CG 3.42Å; N22-E24 PolarHBondContact OD1-N 2.94Å; N22-D25 PolarHBondContact O-N 3.18Å
23L82Confident83.3Confident11 Ų1159.4 Ų59.46%0.05832%0.32CS..G310 helixtrans-56-26.6-179.7-64.5-176.8000113.1E9 K13 I18 E21 D25 I26 H48 F49E9-L23 HydrophobicContact CG-CD1 3.79Å; E9-L23 WeakPolarHBondContact OE1-CD1 3.45Å; K13-L23 HydrophobicContact CG-CD2 4.22Å; I18-L23 HydrophobicContact CD1-CD2 4.16Å; I18-L23 HydrophobicContact CG2-CD2 4.11Å; E21-L23 PolarHBondContact O-N 2.98Å; L23-D25 PolarHBondContact O-N 3.07Å; L23-I26 HydrophobicContact CD2-CD1 3.89Å; L23-I26 PolarHBondContact O-N 3.42Å; L23-H48 CarbonylContact C-O 3.34Å; L23-H48 HydrophobicContact CB-CB 4.08Å; L23-H48 HydrophobicContact CD1-CB 3.94Å; L23-F49 HydrophobicContact CD1-CE2 3.98Å; L23-F49 HydrophobicContact CD1-CZ 4.18Å; L23-F49 HydrophobicContact CD2-CE1 4.11Å; L23-F49 HydrophobicContact CD2-CE2 4.47Å; L23-F49 HydrophobicContact CD2-CZ 3.84Å; L23-F49 HydrophobicContact CG-CZ 4.44Å
24E83.9Confident83.3Confident86 Ų8659.5 Ų59.540%0.40232%0.323SS..G310 helixtrans-58.6-33.8176.8-61.4-179.814100112N22 I26 H48 R51N22-E24 PolarHBondContact ND2-OE2 2.88Å; N22-E24 PolarHBondContact O-N 3.35Å; N22-E24 WeakPolarHBondContact OD1-CG 3.42Å; N22-E24 PolarHBondContact OD1-N 2.94Å; E24-I26 VanDerWaalsContact C-N 3.27Å; E24-I26 PolarHBondContact O-N 3.32Å; E24-H48 WeakPolarHBondContact CA-O 3.46Å; E24-H48 PolarHBondContact N-O 3.48Å; E24-R51 WeakPolarHBondContact O-CB 3.49Å; E24-R51 WeakPolarHBondContact O-CD 3.31Å; E24-R51 WeakPolarHBondContact O-CG 3.34Å; E24-R51 PolarHBondContact O-N 2.6Å
25D85.1Confident83.2Confident87 Ų8761 Ų6147%0.46532%0.324SS..G310 helixtrans-75.8-12.4-175-72.2-32.3000114.4N22 L23 K27 R51N22-D25 PolarHBondContact O-N 3.18Å; L23-D25 PolarHBondContact O-N 3.07Å; D25-K27 PolarHBondContact O-N 3.19Å; D25-R51 IonicContact OD1-CZ 2.66Å; D25-R51 IonicContact OD1-NH1 3.61Å; D25-R51 PolarHBondContact OD1-NH1 3.29Å
26I88.6Confident83.1Confident11 Ų1162.9 Ų62.96%0.05633%0.334CS..  trans-73.1116.1-175.4-61.3173.7000110.3I18 L23 E24 T28 F49 L52I18-I26 HydrophobicContact CD1-CD1 3.42Å; I18-I26 VanDerWaalsContact CD1-CD1 3.42Å; I18-I26 HydrophobicContact CG1-CD1 4.12Å; I18-I26 HydrophobicContact CG2-CD1 4.41Å; L23-I26 HydrophobicContact CD2-CD1 3.89Å; L23-I26 PolarHBondContact O-N 3.42Å; E24-I26 VanDerWaalsContact C-N 3.27Å; E24-I26 PolarHBondContact O-N 3.32Å; I26-T28 WeakPolarHBondContact CG2-O 3.34Å; I26-F49 HydrophobicContact CB-CD1 4.16Å; I26-F49 HydrophobicContact CB-CE1 4.45Å; I26-F49 HydrophobicContact CD1-CD1 4.2Å; I26-F49 HydrophobicContact CD1-CE1 3.7Å; I26-F49 HydrophobicContact CG2-CD1 4.2Å; I26-F49 HydrophobicContact CG2-CE1 4.37Å; I26-L52 HydrophobicContact CG2-CD1 4.16Å; I26-L52 WeakPolarHBondContact O-CA 3.49Å; I26-L52 PolarHBondContact O-N 2.7Å
27K92.5Very high83.3Confident93 Ų9364.4 Ų64.440%0.40434%0.34SS..  trans-94.6-22.3179.9-63.9172.3-168.11620113.8D25 K53 I54D25-K27 PolarHBondContact O-N 3.19Å; K27-K53 WeakPolarHBondContact O-CA 3.01Å; K27-K53 WeakPolarHBondContact O-CB 3.04Å; K27-K53 PolarHBondContact O-N 2.94Å; K27-I54 PolarHBondContact O-N 3.11Å
28T93.8Very high83.7Confident21 Ų2160.2 Ų60.213%0.12932%0.321CS..EExtended strand (participates in β ladder)trans-136125.4-174.2-60.90000109.5I26 I30 I54I26-T28 WeakPolarHBondContact CG2-O 3.34Å; T28-I30 HydrophobicContact CG2-CD1 4.07Å; T28-I30 HydrophobicContact CG2-CG1 4.28Å; T28-I54 WeakPolarHBondContact CA-O 3.49Å; T28-I54 HydrophobicContact CG2-CB 4.1Å; T28-I54 HydrophobicContact CG2-CG2 4.19Å
29L94.1Very high84.7Confident0 Ų059.5 Ų59.50%032%0.317CS..EExtended strand (participates in β ladder)trans-132.7118.8-178-179.460000109.5V12 V16 L31 L46 F49 L52 I54 L55 D56V12-L29 HydrophobicContact CG1-CD1 3.96Å; V12-L29 HydrophobicContact CG1-CD2 4.31Å; V16-L29 HydrophobicContact CG2-CD1 3.71Å; L29-L31 HydrophobicContact CD1-CD1 4.22Å; L29-L31 HydrophobicContact CD1-CD2 4.29Å; L29-L31 HydrophobicContact CD1-CG 4.01Å; L29-L31 HydrophobicContact CD2-CD1 3.82Å; L29-L31 HydrophobicContact CD2-CG 4.39Å; L29-L31 HydrophobicContact CG-CD1 3.9Å; L29-L31 HydrophobicContact CG-CG 3.91Å; L29-L46 HydrophobicContact CD2-CD2 3.57Å; L29-F49 HydrophobicContact CD1-CE1 4.38Å; L29-F49 HydrophobicContact CD2-CD1 4.05Å; L29-F49 HydrophobicContact CD2-CE1 4.05Å; L29-F49 HydrophobicContact CD2-CG 4.47Å; L29-F49 HydrophobicContact CD2-CZ 4.48Å; L29-L52 HydrophobicContact CB-CD1 3.48Å; L29-L52 VanDerWaalsContact CB-CD1 3.48Å; L29-L52 HydrophobicContact CB-CD2 4.08Å; L29-L52 HydrophobicContact CB-CG 4.42Å; L29-L52 HydrophobicContact CD2-CD2 4.23Å; L29-I54 PolarHBondContact N-O 3.39Å; L29-L55 HydrophobicContact CB-CD1 4.22Å; L29-L55 HydrophobicContact CD2-CD1 4.09Å; L29-L55 HydrophobicContact CG-CD1 4.17Å; L29-L55 WeakPolarHBondContact O-CA 3.48Å; L29-D56 PolarHBondContact O-N 3.47Å
30I94Very high85.9Confident57 Ų5756.2 Ų56.229%0.29230%0.295SS..EExtended strand (participates in β ladder)trans-111.8105.7-177.5-53.1-58.9000108.9T28 D56T28-I30 HydrophobicContact CG2-CD1 4.07Å; T28-I30 HydrophobicContact CG2-CG1 4.28Å; I30-D56 HydrophobicContact CD1-CB 3.64Å; I30-D56 HydrophobicContact CG2-CB 4.29Å
31L92.8Very high87.3Confident2 Ų254.6 Ų54.61%0.0127%0.269CS..  trans-122.343-178-67.3176.9000110.9W11 V12 K15 V16 L29 G33 I39 L46 D56 L57 N60W11-L31 HydrophobicContact CZ3-CD2 4.13Å; V12-L31 HydrophobicContact CG1-CD1 4.33Å; V12-L31 HydrophobicContact CG1-CD2 4.44Å; V12-L31 HydrophobicContact CG2-CD1 4.22Å; K15-L31 HydrophobicContact CD-CD2 4.43Å; V16-L31 HydrophobicContact CG2-CD2 4.19Å; L29-L31 HydrophobicContact CD1-CD1 4.22Å; L29-L31 HydrophobicContact CD1-CD2 4.29Å; L29-L31 HydrophobicContact CD1-CG 4.01Å; L29-L31 HydrophobicContact CD2-CD1 3.82Å; L29-L31 HydrophobicContact CD2-CG 4.39Å; L29-L31 HydrophobicContact CG-CD1 3.9Å; L29-L31 HydrophobicContact CG-CG 3.91Å; L31-G33 PolarHBondContact O-N 2.96Å; L31-I39 HydrophobicContact CB-CD1 3.96Å; L31-L46 HydrophobicContact CD1-CD2 4.35Å; L31-D56 CarbonylContact C-O 3.56Å; L31-D56 WeakPolarHBondContact CA-O 3.33Å; L31-D56 PolarHBondContact N-O 2.89Å; L31-L57 HydrophobicContact CB-CD2 3.94Å; L31-L57 HydrophobicContact CD1-CD2 4.42Å; L31-N60 PolarHBondContact O-ND2 2.95Å
32Q92.3Very high88.5Confident48 Ų4850 Ų5022%0.22425%0.247CC..  trans-59.6132.5175.9178.4169.297.800111S58 R59Q32-S58 CarbonylContact C-O 3.12Å; Q32-S58 WeakPolarHBondContact CA-O 3.34Å; Q32-S58 PolarHBondContact NE2-OG 3.31Å; Q32-R59 HydrophobicContact CG-CB 4.21Å; Q32-R59 HydrophobicContact CG-CG 4.21Å
33G89.1Confident89Confident5 Ų547.9 Ų47.95%0.05224%0.244CC..  trans-67.1142.9175.500000112.3L31 S58 N60L31-G33 PolarHBondContact O-N 2.96Å; G33-S58 PolarHBondContact N-O 3.38Å; G33-N60 WeakPolarHBondContact CA-OD1 3.44Å; G33-N60 PolarHBondContact N-ND2 3.1Å; G33-N60 PolarHBondContact N-OD1 2.98Å
34N87Confident89.3Confident61 Ų6152.9 Ų52.933%0.32628%0.275SS..  trans-109.9-166.5175.571.143.2000110.2E36 E37 K38N34-E36 WeakPolarHBondContact OD1-CA 3.43Å; N34-E36 PolarHBondContact OD1-N 3.32Å; N34-E37 PolarHBondContact N-O 3.36Å; N34-E37 PolarHBondContact OD1-N 2.97Å; N34-K38 VanDerWaalsContact O-CE 3.23Å; N34-K38 WeakPolarHBondContact O-CE 3.17Å; N34-K38 WeakPolarHBondContact O-CG 3.37Å
35Y83.2Confident89.6Confident179 Ų17948.9 Ų48.970%0.70226%0.257SS*.SBendtrans-83.5-21.2-178.260-85.7000113.2S2S2-Y35 WeakPolarHBondContact CB-O 3.28Å; S2-Y35 PolarHBondContact OG-O 3.48Å
36E81.1Confident89.9Confident109 Ų10944.8 Ų44.851%0.50924%0.235SC..SBendtrans-94.1-40.6-179.4-50.8-175.6174.600111.7K3 N34K3-E36 WeakPolarHBondContact CB-O 3.45Å; K3-E36 PolarHBondContact N-O 3.22Å; N34-E36 WeakPolarHBondContact OD1-CA 3.43Å; N34-E36 PolarHBondContact OD1-N 3.32Å
37E84.2Confident89.9Confident53 Ų5348.6 Ų48.625%0.24826%0.255CS..EExtended strand (participates in β ladder)trans-123.7124.5-172.7-61.6-17013600110.8L5 K15 N34L5-E37 HydrophobicContact CD1-CB 3.8Å; L5-E37 HydrophobicContact CD1-CG 3.95Å; K15-E37 IonicContact NZ-OE2 3.68Å; K15-E37 PolarHBondContact NZ-OE2 3.42Å; N34-E37 PolarHBondContact N-O 3.36Å; N34-E37 PolarHBondContact OD1-N 2.97Å
38K89.6Confident89.8Confident47 Ų4748.6 Ų48.620%0.20426%0.256CS..EExtended strand (participates in β ladder)trans-133.9131.1171.5-60.9-168.6-178.1-170.40110.5K3 C4 L5 N34 S40 V61K3-K38 PolarHBondContact O-N 3.48Å; C4-K38 CarbonylContact C-O 3.54Å; C4-K38 WeakPolarHBondContact CA-O 3.48Å; L5-K38 PolarHBondContact N-O 3.09Å; N34-K38 VanDerWaalsContact O-CE 3.23Å; N34-K38 WeakPolarHBondContact O-CE 3.17Å; N34-K38 WeakPolarHBondContact O-CG 3.37Å; K38-S40 PolarHBondContact O-N 3.47Å; K38-V61 HydrophobicContact CB-CG1 4.2Å; K38-V61 HydrophobicContact CB-CG2 3.92Å; K38-V61 HydrophobicContact CD-CG1 3.74Å
39I92.4Very high89.6Confident2 Ų247.6 Ų47.61%0.0125%0.25CC..EExtended strand (participates in β ladder)trans-72.8127.7178.9-52.7170.4000108.4I7 W11 L31 C41 L42 L57 N60 V61 L62I7-I39 HydrophobicContact CD1-CD1 4.3Å; I7-I39 HydrophobicContact CD1-CG2 4.15Å; I7-I39 HydrophobicContact CG1-CG2 4.04Å; I7-I39 HydrophobicContact CG2-CB 4.48Å; I7-I39 HydrophobicContact CG2-CD1 4.3Å; I7-I39 HydrophobicContact CG2-CG1 3.89Å; I7-I39 HydrophobicContact CG2-CG2 3.98Å; W11-I39 HydrophobicContact CH2-CD1 4.03Å; W11-I39 HydrophobicContact CH2-CG1 4.02Å; W11-I39 HydrophobicContact CZ3-CD1 4.13Å; W11-I39 HydrophobicContact CZ3-CG1 4.44Å; L31-I39 HydrophobicContact CB-CD1 3.96Å; I39-C41 WeakPolarHBondContact CG2-O 3.46Å; I39-L42 HydrophobicContact CG2-CD2 4.06Å; I39-L57 HydrophobicContact CD1-CD2 4.08Å; I39-N60 HydrophobicContact CB-CB 4.21Å; I39-N60 WeakPolarHBondContact CG1-OD1 3.3Å; I39-N60 PolarHBondContact N-OD1 3.31Å; I39-V61 CarbonylContact O-C 3.58Å; I39-V61 WeakPolarHBondContact O-CG2 3.24Å; I39-V61 PolarHBondContact O-N 3Å; I39-L62 HydrophobicContact CB-CD2 4.43Å; I39-L62 HydrophobicContact CG2-CD2 3.87Å; I39-L62 PolarHBondContact O-N 2.96Å
40S91.8Very high89.3Confident43 Ų4349.8 Ų49.830%0.30127%0.266SS..EExtended strand (participates in β ladder)trans-107.3-24.9177.251.60000113.3L5 K38L5-S40 PolarHBondContact O-N 3.19Å; L5-S40 PolarHBondContact O-OG 3.41Å; K38-S40 PolarHBondContact O-N 3.47Å
41C91.6Very high89.2Confident55 Ų5552.9 Ų52.937%0.37227%0.274SS..EExtended strand (participates in β ladder)trans-147.9141.9176.7-1710000109.9I39I39-C41 WeakPolarHBondContact CG2-O 3.46Å
42L92Very high89.3Confident1 Ų152.8 Ų52.81%0.00527%0.273CS..  trans-88.4-38.5175.5-55.4173.6000111.9I7 I39 T44 S45 L46 L57 L62 I68I7-L42 HydrophobicContact CD1-CD2 4.02Å; I39-L42 HydrophobicContact CG2-CD2 4.06Å; L42-T44 PolarHBondContact O-N 2.98Å; L42-S45 VanDerWaalsContact O-CB 3.3Å; L42-S45 WeakPolarHBondContact O-CB 3.44Å; L42-S45 PolarHBondContact O-N 2.92Å; L42-S45 PolarHBondContact O-OG 2.92Å; L42-L46 HydrophobicContact CD1-CD1 4.4Å; L42-L46 HydrophobicContact CD2-CD1 4.46Å; L42-L57 HydrophobicContact CD1-CD1 3.9Å; L42-L57 HydrophobicContact CD2-CD1 3.98Å; L42-L57 HydrophobicContact CD2-CD2 3.81Å; L42-L62 HydrophobicContact CD2-CD1 4.45Å; L42-L62 HydrophobicContact CD2-CD2 4.09Å; L42-L62 HydrophobicContact CG-CD2 4.06Å; L42-I68 HydrophobicContact CD1-CG2 3.63Å
43G87.7Confident89.5Confident35 Ų3554.6 Ų54.636%0.36128%0.28SS..THydrogen-bonded Turntrans55.3-134-177.700000112.1G67G43-G67 WeakPolarHBondContact O-CA 3.38Å
44T88.9Confident89.9Confident116 Ų11657.4 Ų57.471%0.71229%0.293SS*.THydrogen-bonded Turntrans-923.6176.950.60000114.1L42 L46 L47L42-T44 PolarHBondContact O-N 2.98Å; T44-L46 PolarHBondContact O-N 3.17Å; T44-L47 VanDerWaalsContact O-CB 3.28Å; T44-L47 WeakPolarHBondContact O-CB 3.34Å; T44-L47 PolarHBondContact O-N 2.81Å
45S89.7Confident90.4Very high2 Ų254.6 Ų54.61%0.01428%0.278CS..THydrogen-bonded Turntrans-58.6-22.7-172.461.60000115.8I7 L42I7-S45 WeakPolarHBondContact CD1-OG 3.41Å; I7-S45 WeakPolarHBondContact CG1-OG 3.28Å; I7-S45 WeakPolarHBondContact O-CB 3.1Å; L42-S45 VanDerWaalsContact O-CB 3.3Å; L42-S45 WeakPolarHBondContact O-CB 3.44Å; L42-S45 PolarHBondContact O-N 2.92Å; L42-S45 PolarHBondContact O-OG 2.92Å
46L91.8Very high91Very high0 Ų047.3 Ų47.30%025%0.252CS..THydrogen-bonded Turntrans-1027.9-178.3-59.2-178.4000113.3V12 L29 L31 L42 T44 H48 F49 L55 I68 H70 I71V12-L46 HydrophobicContact CG2-CD2 4.48Å; L29-L46 HydrophobicContact CD2-CD2 3.57Å; L31-L46 HydrophobicContact CD1-CD2 4.35Å; L42-L46 HydrophobicContact CD1-CD1 4.4Å; L42-L46 HydrophobicContact CD2-CD1 4.46Å; T44-L46 PolarHBondContact O-N 3.17Å; L46-H48 VanDerWaalsContact C-N 3.34Å; L46-H48 PolarHBondContact O-N 2.66Å; L46-F49 HydrophobicContact CB-CD2 4.42Å; L46-F49 HydrophobicContact CD2-CD2 4.16Å; L46-F49 HydrophobicContact CD2-CE2 4.3Å; L46-F49 PolarHBondContact O-N 2.82Å; L46-F49 VanDerWaalsContact O-N 3.12Å; L46-L55 HydrophobicContact CD1-CD2 4.07Å; L46-I68 HydrophobicContact CD1-CG2 4.1Å; L46-H70 PolarHBondContact O-NE2 2.98Å; L46-I71 HydrophobicContact CB-CD1 4.19Å; L46-I71 HydrophobicContact CD1-CD1 4.36Å
47L89.5Confident91.8Very high91 Ų9142.1 Ų42.148%0.47623%0.227SC..THydrogen-bonded Turntrans-54.8-43.2-169.2-173.562.5000113.7T44 H70T44-L47 VanDerWaalsContact O-CB 3.28Å; T44-L47 WeakPolarHBondContact O-CB 3.34Å; T44-L47 PolarHBondContact O-N 2.81Å; L47-H70 WeakPolarHBondContact CA-NE2 3.31Å; L47-H70 PolarHBondContact O-CD2 2.87Å
48H88.5Confident92.3Very high93 Ų9339.7 Ų39.743%0.43122%0.216SC..THydrogen-bonded Turntrans-85.8-2-177.1-62.3107.2000115E9 L23 E24 L46 S50E9-H48 IonicContact OE1-ND1 3.12Å; E9-H48 IonicContact OE2-CE1 3.71Å; E9-H48 IonicContact OE2-CG 2.62Å; E9-H48 IonicContact OE2-ND1 3.69Å; E9-H48 PolarHBondContact OE2-ND1 3.27Å; L23-H48 CarbonylContact C-O 3.34Å; L23-H48 HydrophobicContact CB-CB 4.08Å; L23-H48 HydrophobicContact CD1-CB 3.94Å; E24-H48 WeakPolarHBondContact CA-O 3.46Å; E24-H48 PolarHBondContact N-O 3.48Å; L46-H48 VanDerWaalsContact C-N 3.34Å; L46-H48 PolarHBondContact O-N 2.66Å; H48-S50 PolarHBondContact O-N 2.67Å
49F90.7Very high92.5Very high0 Ų040.8 Ų40.80%022%0.219CC..  trans-82.254.7179.5-66.6-98.9000111.8V12 I18 L23 I26 L29 L46 R51 L52V12-F49 HydrophobicContact CB-CZ 4.32Å; V12-F49 HydrophobicContact CG1-CE1 4.25Å; V12-F49 HydrophobicContact CG1-CE2 4.13Å; V12-F49 HydrophobicContact CG1-CZ 3.51Å; I18-F49 HydrophobicContact CD1-CE1 4.47Å; L23-F49 HydrophobicContact CD1-CE2 3.98Å; L23-F49 HydrophobicContact CD1-CZ 4.18Å; L23-F49 HydrophobicContact CD2-CE1 4.11Å; L23-F49 HydrophobicContact CD2-CE2 4.47Å; L23-F49 HydrophobicContact CD2-CZ 3.84Å; L23-F49 HydrophobicContact CG-CZ 4.44Å; I26-F49 HydrophobicContact CB-CD1 4.16Å; I26-F49 HydrophobicContact CB-CE1 4.45Å; I26-F49 HydrophobicContact CD1-CD1 4.2Å; I26-F49 HydrophobicContact CD1-CE1 3.7Å; I26-F49 HydrophobicContact CG2-CD1 4.2Å; I26-F49 HydrophobicContact CG2-CE1 4.37Å; L29-F49 HydrophobicContact CD1-CE1 4.38Å; L29-F49 HydrophobicContact CD2-CD1 4.05Å; L29-F49 HydrophobicContact CD2-CE1 4.05Å; L29-F49 HydrophobicContact CD2-CG 4.47Å; L29-F49 HydrophobicContact CD2-CZ 4.48Å; L46-F49 HydrophobicContact CB-CD2 4.42Å; L46-F49 HydrophobicContact CD2-CD2 4.16Å; L46-F49 HydrophobicContact CD2-CE2 4.3Å; L46-F49 PolarHBondContact O-N 2.82Å; L46-F49 VanDerWaalsContact O-N 3.12Å; F49-R51 PolarHBondContact O-N 3.29Å; F49-L52 HydrophobicContact CB-CB 4.28Å; F49-L52 VanDerWaalsContact O-CB 3.31Å; F49-L52 WeakPolarHBondContact O-CB 3.31Å; F49-L52 PolarHBondContact O-N 3.48Å
50S88.3Confident92.7Very high47 Ų4741 Ų4133%0.32922%0.22SC..THydrogen-bonded Turntrans-69.3-25.5-165.465.10000115.2H48 T73H48-S50 PolarHBondContact O-N 2.67Å; S50-T73 PolarHBondContact O-OG1 3.34Å
51R91.8Very high92.8Very high122 Ų12240.7 Ų40.746%0.4622%0.216SC..THydrogen-bonded Turntrans-102.913.8179.6-45.4169.765-164.74.5113.5E24 D25 F49 K53 T73E24-R51 WeakPolarHBondContact O-CB 3.49Å; E24-R51 WeakPolarHBondContact O-CD 3.31Å; E24-R51 WeakPolarHBondContact O-CG 3.34Å; E24-R51 PolarHBondContact O-N 2.6Å; D25-R51 IonicContact OD1-CZ 2.66Å; D25-R51 IonicContact OD1-NH1 3.61Å; D25-R51 PolarHBondContact OD1-NH1 3.29Å; F49-R51 PolarHBondContact O-N 3.29Å; R51-K53 PolarHBondContact O-N 2.99Å; R51-T73 WeakPolarHBondContact CA-OG1 3.38Å
52L94.7Very high92.9Very high0 Ų038 Ų380%020%0.198CC..  trans-64.7126-177.1-169.174.9000112.3I26 L29 F49 L55 I71 T73 L74I26-L52 HydrophobicContact CG2-CD1 4.16Å; I26-L52 WeakPolarHBondContact O-CA 3.49Å; I26-L52 PolarHBondContact O-N 2.7Å; L29-L52 HydrophobicContact CB-CD1 3.48Å; L29-L52 VanDerWaalsContact CB-CD1 3.48Å; L29-L52 HydrophobicContact CB-CD2 4.08Å; L29-L52 HydrophobicContact CB-CG 4.42Å; L29-L52 HydrophobicContact CD2-CD2 4.23Å; F49-L52 HydrophobicContact CB-CB 4.28Å; F49-L52 VanDerWaalsContact O-CB 3.31Å; F49-L52 WeakPolarHBondContact O-CB 3.31Å; F49-L52 PolarHBondContact O-N 3.48Å; L52-L55 HydrophobicContact CD2-CB 3.98Å; L52-L55 HydrophobicContact CD2-CD1 4.16Å; L52-L55 HydrophobicContact CD2-CD2 4.29Å; L52-L55 HydrophobicContact CD2-CG 4.37Å; L52-I71 HydrophobicContact CB-CG2 3.81Å; L52-I71 HydrophobicContact CD2-CD1 4.18Å; L52-T73 PolarHBondContact N-OG1 3.31Å; L52-T73 CarbonylContact O-C 3.49Å; L52-T73 VanDerWaalsContact O-C 3.24Å; L52-T73 PolarHBondContact O-OG1 3.26Å; L52-L74 HydrophobicContact CD2-CD1 4.42Å; L52-L74 HydrophobicContact CG-CD1 4.44Å; L52-L74 WeakPolarHBondContact O-CA 3.35Å; L52-L74 PolarHBondContact O-N 2.74Å
53K96.6Very high93Very high85 Ų8545.4 Ų45.437%0.3723%0.23SC..  trans-107.2-33.6-179.2-68.3-173.5167.3-1300113.6K27 R51 E75 V76K27-K53 WeakPolarHBondContact O-CA 3.01Å; K27-K53 WeakPolarHBondContact O-CB 3.04Å; K27-K53 PolarHBondContact O-N 2.94Å; R51-K53 PolarHBondContact O-N 2.99Å; K53-E75 WeakPolarHBondContact CE-OE1 3.49Å; K53-E75 IonicContact NZ-OE1 3.53Å; K53-E75 PolarHBondContact NZ-OE1 2.94Å; K53-E75 WeakPolarHBondContact O-CA 3.48Å; K53-E75 PolarHBondContact O-N 3.37Å; K53-V76 PolarHBondContact O-N 3.15Å
54I97.3Very high93.2Very high65 Ų6545.3 Ų45.333%0.33322%0.224SC..EExtended strand (participates in β ladder)trans-126.4120.5-176.2-55.7-179.2000108.2K27 T28 L29 V76K27-I54 PolarHBondContact O-N 3.11Å; T28-I54 WeakPolarHBondContact CA-O 3.49Å; T28-I54 HydrophobicContact CG2-CB 4.1Å; T28-I54 HydrophobicContact CG2-CG2 4.19Å; L29-I54 PolarHBondContact N-O 3.39Å; I54-V76 WeakPolarHBondContact CA-O 3.45Å; I54-V76 HydrophobicContact CB-CB 4.44Å; I54-V76 HydrophobicContact CG1-CB 4.13Å; I54-V76 HydrophobicContact CG1-CG2 4.23Å; I54-V76 HydrophobicContact CG2-CB 4.22Å; I54-V76 HydrophobicContact CG2-CG1 4.37Å
55L97.1Very high93.5Very high1 Ų139.8 Ų39.81%0.00519%0.19CC..EExtended strand (participates in β ladder)trans-125.5117.6176.8179.653.9000109.9L29 L46 L52 L57 I68 L74 V76 L77 N78L29-L55 HydrophobicContact CB-CD1 4.22Å; L29-L55 HydrophobicContact CD2-CD1 4.09Å; L29-L55 HydrophobicContact CG-CD1 4.17Å; L29-L55 WeakPolarHBondContact O-CA 3.48Å; L46-L55 HydrophobicContact CD1-CD2 4.07Å; L52-L55 HydrophobicContact CD2-CB 3.98Å; L52-L55 HydrophobicContact CD2-CD1 4.16Å; L52-L55 HydrophobicContact CD2-CD2 4.29Å; L52-L55 HydrophobicContact CD2-CG 4.37Å; L55-L57 HydrophobicContact CD1-CD1 4.23Å; L55-L57 HydrophobicContact CD1-CD2 4.39Å; L55-L57 HydrophobicContact CD1-CG 3.93Å; L55-L57 HydrophobicContact CD2-CD1 3.76Å; L55-L57 HydrophobicContact CD2-CG 4.35Å; L55-L57 HydrophobicContact CG-CD1 3.89Å; L55-L57 HydrophobicContact CG-CG 3.93Å; L55-I68 HydrophobicContact CD2-CG2 4.01Å; L55-L74 HydrophobicContact CB-CD1 3.68Å; L55-V76 PolarHBondContact N-O 3.32Å; L55-L77 HydrophobicContact CB-CD1 4.15Å; L55-L77 HydrophobicContact CD2-CD1 4.14Å; L55-L77 HydrophobicContact CG-CD1 4.11Å; L55-L77 WeakPolarHBondContact O-CA 3.43Å; L55-N78 PolarHBondContact O-N 3.31Å
56D96.8Very high93.6Very high27 Ų2746.4 Ų46.414%0.14422%0.215CC..EExtended strand (participates in β ladder)trans-105.4114.8170.9-163.7-43.2000110.5L29 I30 L31 S58 N78L29-D56 PolarHBondContact O-N 3.47Å; I30-D56 HydrophobicContact CD1-CB 3.64Å; I30-D56 HydrophobicContact CG2-CB 4.29Å; L31-D56 CarbonylContact C-O 3.56Å; L31-D56 WeakPolarHBondContact CA-O 3.33Å; L31-D56 PolarHBondContact N-O 2.89Å; D56-S58 WeakPolarHBondContact OD1-CB 3.41Å; D56-S58 PolarHBondContact OD1-N 2.9Å; D56-S58 PolarHBondContact OD1-OG 2.94Å; D56-N78 HydrophobicContact CB-CB 4.31Å; D56-N78 VanDerWaalsContact CG-ND2 3.34Å; D56-N78 PolarHBondContact OD1-ND2 2.92Å; D56-N78 PolarHBondContact OD2-ND2 3.36Å
57L96.3Very high93.5Very high0 Ų046.9 Ų46.90%022%0.22CC..  trans-119.821.7176.9-74.5168.9000111.1L31 I39 L42 L55 N60 L62 N78 L79 N82L31-L57 HydrophobicContact CB-CD2 3.94Å; L31-L57 HydrophobicContact CD1-CD2 4.42Å; I39-L57 HydrophobicContact CD1-CD2 4.08Å; L42-L57 HydrophobicContact CD1-CD1 3.9Å; L42-L57 HydrophobicContact CD2-CD1 3.98Å; L42-L57 HydrophobicContact CD2-CD2 3.81Å; L55-L57 HydrophobicContact CD1-CD1 4.23Å; L55-L57 HydrophobicContact CD1-CD2 4.39Å; L55-L57 HydrophobicContact CD1-CG 3.93Å; L55-L57 HydrophobicContact CD2-CD1 3.76Å; L55-L57 HydrophobicContact CD2-CG 4.35Å; L55-L57 HydrophobicContact CG-CD1 3.89Å; L55-L57 HydrophobicContact CG-CG 3.93Å; L57-N60 PolarHBondContact O-ND2 2.72Å; L57-L62 HydrophobicContact CB-CD1 3.96Å; L57-L62 HydrophobicContact CD1-CD1 3.97Å; L57-L62 HydrophobicContact CD2-CD1 4.43Å; L57-L62 HydrophobicContact CG-CD1 4.36Å; L57-N78 CarbonylContact C-O 3.24Å; L57-N78 WeakPolarHBondContact CA-O 3.31Å; L57-N78 PolarHBondContact N-O 2.62Å; L57-L79 HydrophobicContact CB-CD2 4.01Å; L57-L79 HydrophobicContact CD1-CD2 4.21Å; L57-N82 PolarHBondContact O-ND2 2.68Å
58S95.8Very high93.8Very high1 Ų142.6 Ų42.61%0.00720%0.197CC..THydrogen-bonded Turntrans-64.8157.3-176.460.80000113.3Q32 G33 D56 N60 N78 Y80Q32-S58 CarbonylContact C-O 3.12Å; Q32-S58 WeakPolarHBondContact CA-O 3.34Å; Q32-S58 PolarHBondContact NE2-OG 3.31Å; G33-S58 PolarHBondContact N-O 3.38Å; D56-S58 WeakPolarHBondContact OD1-CB 3.41Å; D56-S58 PolarHBondContact OD1-N 2.9Å; D56-S58 PolarHBondContact OD1-OG 2.94Å; S58-N60 PolarHBondContact O-N 3.37Å; S58-N60 VanDerWaalsContact O-N 3.16Å; S58-N60 PolarHBondContact O-ND2 2.98Å; S58-N78 PolarHBondContact N-O 2.94Å; S58-Y80 CarbonylContact C-O 3.04Å; S58-Y80 WeakPolarHBondContact CA-O 3.49Å; S58-Y80 VanDerWaalsContact CB-O 3.25Å; S58-Y80 WeakPolarHBondContact CB-O 3.33Å
59R94.2Very high94Very high71 Ų7140.5 Ų40.527%0.26819%0.188SC..THydrogen-bonded Turntrans6216.3176.9-50.4-177.7-176.6157.15.7115.6Q32 Y80 Y81Q32-R59 HydrophobicContact CG-CB 4.21Å; Q32-R59 HydrophobicContact CG-CG 4.21Å; R59-Y80 PolarHBondContact N-O 3.3Å; R59-Y81 CarbonylContact C-O 3.36Å; R59-Y81 VanDerWaalsContact CA-O 3.24Å; R59-Y81 WeakPolarHBondContact CA-O 3.13Å; R59-Y81 PolarHBondContact N-O 2.9Å
60N95.2Very high94.1Very high5 Ų543.7 Ų43.73%0.02720%0.203CC..SBendtrans-88-165.6174.5-76-58.4000111.2L31 G33 I39 L57 S58 L62 Y81 N82L31-N60 PolarHBondContact O-ND2 2.95Å; G33-N60 WeakPolarHBondContact CA-OD1 3.44Å; G33-N60 PolarHBondContact N-ND2 3.1Å; G33-N60 PolarHBondContact N-OD1 2.98Å; I39-N60 HydrophobicContact CB-CB 4.21Å; I39-N60 WeakPolarHBondContact CG1-OD1 3.3Å; I39-N60 PolarHBondContact N-OD1 3.31Å; L57-N60 PolarHBondContact O-ND2 2.72Å; S58-N60 PolarHBondContact O-N 3.37Å; S58-N60 VanDerWaalsContact O-N 3.16Å; S58-N60 PolarHBondContact O-ND2 2.98Å; N60-L62 HydrophobicContact CB-CG 4.28Å; N60-Y81 PolarHBondContact N-O 3.1Å; N60-N82 WeakPolarHBondContact CA-OD1 3.41Å; N60-N82 WeakPolarHBondContact CB-OD1 3.41Å; N60-N82 PolarHBondContact O-OD1 3.36Å
61V94.2Very high94.3Very high37 Ų3741.4 Ų41.422%0.22419%0.187CC..  trans-128.133.7177-66.50000111.4K38 I39 K63 N82K38-V61 HydrophobicContact CB-CG1 4.2Å; K38-V61 HydrophobicContact CB-CG2 3.92Å; K38-V61 HydrophobicContact CD-CG1 3.74Å; I39-V61 CarbonylContact O-C 3.58Å; I39-V61 WeakPolarHBondContact O-CG2 3.24Å; I39-V61 PolarHBondContact O-N 3Å; V61-K63 PolarHBondContact O-N 2.78Å; V61-N82 PolarHBondContact N-OD1 3.38Å
62L94.9Very high94.4Very high0 Ų044.1 Ų44.10%020%0.197CC..  trans-61.4124.3178.6-64.3172.8000109.9I39 L42 L57 N60 L79 N82 C83 I84I39-L62 HydrophobicContact CB-CD2 4.43Å; I39-L62 HydrophobicContact CG2-CD2 3.87Å; I39-L62 PolarHBondContact O-N 2.96Å; L42-L62 HydrophobicContact CD2-CD1 4.45Å; L42-L62 HydrophobicContact CD2-CD2 4.09Å; L42-L62 HydrophobicContact CG-CD2 4.06Å; L57-L62 HydrophobicContact CB-CD1 3.96Å; L57-L62 HydrophobicContact CD1-CD1 3.97Å; L57-L62 HydrophobicContact CD2-CD1 4.43Å; L57-L62 HydrophobicContact CG-CD1 4.36Å; N60-L62 HydrophobicContact CB-CG 4.28Å; L62-L79 HydrophobicContact CD1-CD2 4.04Å; L62-N82 HydrophobicContact CB-CB 4.31Å; L62-N82 WeakPolarHBondContact CB-OD1 3.34Å; L62-N82 WeakPolarHBondContact CG-OD1 3.42Å; L62-N82 PolarHBondContact N-OD1 3.42Å; L62-C83 CarbonylContact O-C 3.46Å; L62-C83 VanDerWaalsContact O-CA 3.27Å; L62-C83 WeakPolarHBondContact O-CA 3.49Å; L62-C83 PolarHBondContact O-N 2.94Å; L62-I84 PolarHBondContact O-N 3.04Å
63K93.1Very high94.4Very high155 Ų15546.5 Ų46.567%0.67421%0.212SC*.SBendtrans-95.1-29.2169.1-64.9-172.7177.6-171.60112.6V61 C83V61-K63 PolarHBondContact O-N 2.78Å; K63-C83 HydrophobicContact CG-CB 4.05Å
64S92.9Very high94.4Very high34 Ų3442.5 Ų42.524%0.23819%0.194CC..  trans-121.6150.8178.7176.20000109.6R66 E89S64-R66 WeakPolarHBondContact OG-CB 3.43Å; S64-R66 WeakPolarHBondContact OG-CD 3.34Å; S64-R66 VanDerWaalsContact OG-CG 3.3Å; S64-R66 WeakPolarHBondContact OG-CG 3.34Å; S64-R66 PolarHBondContact OG-N 3.38Å; S64-E89 VanDerWaalsContact CA-OE2 3.25Å; S64-E89 WeakPolarHBondContact CA-OE2 3.29Å; S64-E89 WeakPolarHBondContact CB-OE2 3.35Å; S64-E89 PolarHBondContact OG-OE2 3.35Å
65I93.8Very high94.4Very high0 Ų041.1 Ų41.10%019%0.187CC..  trans-103.86176.3-28.3176.1000111.4I68 L79 I84 L90 L93I65-I68 HydrophobicContact CG2-CD1 3.6Å; I65-I68 HydrophobicContact CG2-CG1 4.19Å; I65-L79 HydrophobicContact CD1-CD1 3.85Å; I65-L79 HydrophobicContact CG1-CD1 4.45Å; I65-L79 HydrophobicContact CG2-CD1 4.04Å; I65-L79 HydrophobicContact CG2-CD2 4.38Å; I65-I84 HydrophobicContact CD1-CD1 3.88Å; I65-I84 HydrophobicContact CG1-CD1 3.81Å; I65-I84 HydrophobicContact CG1-CG1 4.28Å; I65-L90 HydrophobicContact CD1-CD2 3.87Å; I65-L93 HydrophobicContact CD1-CD1 4.27Å; I65-L93 HydrophobicContact CD1-CD2 4.2Å; I65-L93 HydrophobicContact CD1-CG 4.22Å; I65-L93 HydrophobicContact CG2-CD2 4.44Å
66R92.6Very high94.5Very high141 Ų14143.3 Ų43.353%0.53220%0.2SC..  trans-61.7139.5177.9-66.6168.2-177.7-87.65.1111S64 E89 V92S64-R66 WeakPolarHBondContact OG-CB 3.43Å; S64-R66 WeakPolarHBondContact OG-CD 3.34Å; S64-R66 VanDerWaalsContact OG-CG 3.3Å; S64-R66 WeakPolarHBondContact OG-CG 3.34Å; S64-R66 PolarHBondContact OG-N 3.38Å; R66-E89 IonicContact CZ-OE1 2.76Å; R66-E89 IonicContact NE-OE1 3.96Å; R66-E89 PolarHBondContact NE-OE1 3.03Å; R66-E89 IonicContact NE-OE2 3.31Å; R66-E89 IonicContact NH2-OE1 2.71Å; R66-V92 HydrophobicContact CG-CG2 4.09Å
67G90.4Very high94.5Very high10 Ų1042.1 Ų42.110%0.10319%0.193CC..SBendtrans105.913.1-169.300000114.5G43 E69 H70G43-G67 WeakPolarHBondContact O-CA 3.38Å; G67-E69 WeakPolarHBondContact CA-OE2 3.36Å; G67-E69 PolarHBondContact N-OE2 2.83Å; G67-H70 PolarHBondContact O-CE1 3.37Å; G67-H70 VanDerWaalsContact O-CE1 3.3Å
68I94.6Very high94.6Very high0 Ų043.7 Ų43.70%020%0.202CC..  trans-128-2.4172.874.1171.5000114.1L42 L46 L55 I65 H70 I71 L74 L77 L93 N96L42-I68 HydrophobicContact CD1-CG2 3.63Å; L46-I68 HydrophobicContact CD1-CG2 4.1Å; L55-I68 HydrophobicContact CD2-CG2 4.01Å; I65-I68 HydrophobicContact CG2-CD1 3.6Å; I65-I68 HydrophobicContact CG2-CG1 4.19Å; I68-H70 PolarHBondContact O-N 3.21Å; I68-H70 VanDerWaalsContact O-N 3.16Å; I68-I71 HydrophobicContact CB-CD1 4.15Å; I68-I71 HydrophobicContact CG2-CD1 4.32Å; I68-I71 WeakPolarHBondContact O-CB 3.31Å; I68-I71 PolarHBondContact O-N 3.35Å; I68-L74 HydrophobicContact CD1-CD2 4.41Å; I68-L77 HydrophobicContact CD1-CD2 3.77Å; I68-L93 HydrophobicContact CD1-CD2 3.96Å; I68-N96 PolarHBondContact O-ND2 2.88Å
69E93.4Very high94.6Very high50 Ų5043.7 Ų43.723%0.23420%0.202CC..THydrogen-bonded Turntrans-55.3-34.3-174.9-68.489.3147.400113.1G67 I71 V92 F95G67-E69 WeakPolarHBondContact CA-OE2 3.36Å; G67-E69 PolarHBondContact N-OE2 2.83Å; E69-I71 VanDerWaalsContact C-N 3.34Å; E69-V92 VanDerWaalsContact CD-CG1 3.49Å; E69-V92 HydrophobicContact CG-CG1 3.64Å; E69-F95 HydrophobicContact CB-CB 4.32Å; E69-F95 HydrophobicContact CB-CD2 3.95Å; E69-F95 HydrophobicContact CB-CG 4.3Å; E69-F95 HydrophobicContact CG-CD2 3.61Å; E69-F95 HydrophobicContact CG-CE2 4.07Å; E69-F95 HydrophobicContact CG-CG 4.43Å; E69-F95 WeakPolarHBondContact O-CB 3.48Å
70H91.4Very high94.7Very high66 Ų6642 Ų4231%0.30620%0.196SC..THydrogen-bonded Turntrans-76.1-18.5179.357.8-75.1000113.4L46 L47 G67 I68 R72L46-H70 PolarHBondContact O-NE2 2.98Å; L47-H70 WeakPolarHBondContact CA-NE2 3.31Å; L47-H70 PolarHBondContact O-CD2 2.87Å; G67-H70 PolarHBondContact O-CE1 3.37Å; G67-H70 VanDerWaalsContact O-CE1 3.3Å; I68-H70 PolarHBondContact O-N 3.21Å; I68-H70 VanDerWaalsContact O-N 3.16Å; H70-R72 PolarHBondContact O-N 3.42Å
71I94.2Very high94.7Very high0 Ų047.1 Ų47.10%022%0.215CC..  trans-81.866.5-175-44.6179.8000110.5L46 L52 I68 E69 T73 L74 N96L46-I71 HydrophobicContact CB-CD1 4.19Å; L46-I71 HydrophobicContact CD1-CD1 4.36Å; L52-I71 HydrophobicContact CB-CG2 3.81Å; L52-I71 HydrophobicContact CD2-CD1 4.18Å; I68-I71 HydrophobicContact CB-CD1 4.15Å; I68-I71 HydrophobicContact CG2-CD1 4.32Å; I68-I71 WeakPolarHBondContact O-CB 3.31Å; I68-I71 PolarHBondContact O-N 3.35Å; E69-I71 VanDerWaalsContact C-N 3.34Å; I71-T73 PolarHBondContact O-N 3.35Å; I71-T73 VanDerWaalsContact O-N 3.17Å; I71-L74 HydrophobicContact CG2-CB 4.03Å; I71-L74 HydrophobicContact CG2-CD1 4.41Å; I71-L74 WeakPolarHBondContact O-CB 3.45Å; I71-L74 PolarHBondContact O-N 3.05Å; I71-N96 PolarHBondContact O-ND2 3.43Å
72R93Very high94.8Very high178 Ų17845.6 Ų45.667%0.67221%0.206SC*.THydrogen-bonded Turntrans-65.8-15.9-179-63.5-174.9-177.8170.71.7113.7H70 L74 N98H70-R72 PolarHBondContact O-N 3.42Å; R72-L74 VanDerWaalsContact C-N 3.33Å; R72-N98 PolarHBondContact O-ND2 3.37Å
73T94.9Very high94.8Very high51 Ų5147.9 Ų47.931%0.31322%0.221SC..THydrogen-bonded Turntrans-82.5-7.3179.544.40000113.9S50 R51 L52 I71 E75S50-T73 PolarHBondContact O-OG1 3.34Å; R51-T73 WeakPolarHBondContact CA-OG1 3.38Å; L52-T73 PolarHBondContact N-OG1 3.31Å; L52-T73 CarbonylContact O-C 3.49Å; L52-T73 VanDerWaalsContact O-C 3.24Å; L52-T73 PolarHBondContact O-OG1 3.26Å; I71-T73 PolarHBondContact O-N 3.35Å; I71-T73 VanDerWaalsContact O-N 3.17Å; T73-E75 PolarHBondContact O-N 3.44Å
74L96.9Very high94.9Very high0 Ų040.5 Ų40.50%019%0.189CC..  trans-65124.7-174.1-162.468000112L52 L55 I68 I71 R72 L77 N98 I99L52-L74 HydrophobicContact CD2-CD1 4.42Å; L52-L74 HydrophobicContact CG-CD1 4.44Å; L52-L74 WeakPolarHBondContact O-CA 3.35Å; L52-L74 PolarHBondContact O-N 2.74Å; L55-L74 HydrophobicContact CB-CD1 3.68Å; I68-L74 HydrophobicContact CD1-CD2 4.41Å; I71-L74 HydrophobicContact CG2-CB 4.03Å; I71-L74 HydrophobicContact CG2-CD1 4.41Å; I71-L74 WeakPolarHBondContact O-CB 3.45Å; I71-L74 PolarHBondContact O-N 3.05Å; R72-L74 VanDerWaalsContact C-N 3.33Å; L74-L77 HydrophobicContact CD2-CB 4.05Å; L74-L77 HydrophobicContact CD2-CD1 4.31Å; L74-L77 HydrophobicContact CD2-CD2 4.17Å; L74-L77 HydrophobicContact CD2-CG 4.41Å; L74-N98 CarbonylContact O-C 3.34Å; L74-N98 WeakPolarHBondContact O-CB 3.46Å; L74-I99 HydrophobicContact CB-CG1 4.46Å; L74-I99 HydrophobicContact CD2-CD1 4.27Å; L74-I99 HydrophobicContact CD2-CG1 4.39Å; L74-I99 HydrophobicContact CG-CG1 4.43Å; L74-I99 PolarHBondContact O-N 2.68Å
75E97.6Very high94.8Very high37 Ų3744.9 Ų44.917%0.17321%0.206CC..  trans-110.1-32.7179.6-64-171.7-13900112.3K53 T73 R100 D101K53-E75 WeakPolarHBondContact CE-OE1 3.49Å; K53-E75 IonicContact NZ-OE1 3.53Å; K53-E75 PolarHBondContact NZ-OE1 2.94Å; K53-E75 WeakPolarHBondContact O-CA 3.48Å; K53-E75 PolarHBondContact O-N 3.37Å; T73-E75 PolarHBondContact O-N 3.44Å; E75-R100 PolarHBondContact O-N 3.18Å; E75-R100 IonicContact OE2-CZ 2.67Å; E75-R100 IonicContact OE2-NE 3.27Å; E75-R100 IonicContact OE2-NH1 3.79Å; E75-R100 PolarHBondContact OE2-NH1 3.06Å; E75-R100 IonicContact OE2-NH2 2.66Å; E75-D101 PolarHBondContact O-N 3.39Å
76V97.7Very high94.6Very high46 Ų4650.3 Ų50.328%0.27923%0.231SC..EExtended strand (participates in β ladder)trans-131.1126.3-178.2-176.60000109.8K53 I54 L55 D101K53-V76 PolarHBondContact O-N 3.15Å; I54-V76 WeakPolarHBondContact CA-O 3.45Å; I54-V76 HydrophobicContact CB-CB 4.44Å; I54-V76 HydrophobicContact CG1-CB 4.13Å; I54-V76 HydrophobicContact CG1-CG2 4.23Å; I54-V76 HydrophobicContact CG2-CB 4.22Å; I54-V76 HydrophobicContact CG2-CG1 4.37Å; L55-V76 PolarHBondContact N-O 3.32Å; V76-D101 WeakPolarHBondContact CA-O 3.43Å; V76-D101 HydrophobicContact CG1-CB 4.25Å; V76-D101 HydrophobicContact CG2-CB 4.28Å
77L97.9Very high94.5Very high2 Ų244 Ų441%0.0121%0.208CC..EExtended strand (participates in β ladder)trans-131.4114.3179.217756.3000110.9L55 I68 L74 L79 L93 I99 D101 L102 D103L55-L77 HydrophobicContact CB-CD1 4.15Å; L55-L77 HydrophobicContact CD2-CD1 4.14Å; L55-L77 HydrophobicContact CG-CD1 4.11Å; L55-L77 WeakPolarHBondContact O-CA 3.43Å; I68-L77 HydrophobicContact CD1-CD2 3.77Å; L74-L77 HydrophobicContact CD2-CB 4.05Å; L74-L77 HydrophobicContact CD2-CD1 4.31Å; L74-L77 HydrophobicContact CD2-CD2 4.17Å; L74-L77 HydrophobicContact CD2-CG 4.41Å; L77-L79 HydrophobicContact CD1-CD1 4.41Å; L77-L79 HydrophobicContact CD1-CD2 4.34Å; L77-L79 HydrophobicContact CD1-CG 4.03Å; L77-L79 HydrophobicContact CD2-CD1 3.86Å; L77-L79 HydrophobicContact CD2-CG 4.36Å; L77-L79 HydrophobicContact CG-CD1 4.01Å; L77-L79 HydrophobicContact CG-CG 3.98Å; L77-L93 HydrophobicContact CD2-CD2 3.6Å; L77-I99 HydrophobicContact CB-CD1 4.39Å; L77-I99 HydrophobicContact CD2-CD1 4.06Å; L77-D101 PolarHBondContact N-O 3.26Å; L77-L102 HydrophobicContact CB-CD1 4.04Å; L77-L102 HydrophobicContact CD2-CD1 4.02Å; L77-L102 HydrophobicContact CG-CD1 3.96Å; L77-L102 WeakPolarHBondContact O-CA 3.47Å; L77-D103 PolarHBondContact O-N 3.26Å; L77-D103 VanDerWaalsContact O-N 3.16Å
78N97.6Very high94.4Very high34 Ų3446.1 Ų46.118%0.18222%0.217CC..EExtended strand (participates in β ladder)trans-102.6107.8176-175.88.2000110.7L55 D56 L57 S58 Y80L55-N78 PolarHBondContact O-N 3.31Å; D56-N78 HydrophobicContact CB-CB 4.31Å; D56-N78 VanDerWaalsContact CG-ND2 3.34Å; D56-N78 PolarHBondContact OD1-ND2 2.92Å; D56-N78 PolarHBondContact OD2-ND2 3.36Å; L57-N78 CarbonylContact C-O 3.24Å; L57-N78 WeakPolarHBondContact CA-O 3.31Å; L57-N78 PolarHBondContact N-O 2.62Å; S58-N78 PolarHBondContact N-O 2.94Å; N78-Y80 WeakPolarHBondContact OD1-CB 3.42Å; N78-Y80 PolarHBondContact OD1-N 2.8Å
79L97Very high94.2Very high0 Ų047.5 Ų47.50%022%0.224CC..  trans-11016.4174.8-68.7165.8000111.9L57 L62 I65 L77 Y81 N82 I84 L102 D103 L104 N107L57-L79 HydrophobicContact CB-CD2 4.01Å; L57-L79 HydrophobicContact CD1-CD2 4.21Å; L62-L79 HydrophobicContact CD1-CD2 4.04Å; I65-L79 HydrophobicContact CD1-CD1 3.85Å; I65-L79 HydrophobicContact CG1-CD1 4.45Å; I65-L79 HydrophobicContact CG2-CD1 4.04Å; I65-L79 HydrophobicContact CG2-CD2 4.38Å; L77-L79 HydrophobicContact CD1-CD1 4.41Å; L77-L79 HydrophobicContact CD1-CD2 4.34Å; L77-L79 HydrophobicContact CD1-CG 4.03Å; L77-L79 HydrophobicContact CD2-CD1 3.86Å; L77-L79 HydrophobicContact CD2-CG 4.36Å; L77-L79 HydrophobicContact CG-CD1 4.01Å; L77-L79 HydrophobicContact CG-CG 3.98Å; L79-Y81 PolarHBondContact O-N 2.9Å; L79-N82 PolarHBondContact O-ND2 2.91Å; L79-I84 HydrophobicContact CB-CD1 4.29Å; L79-I84 HydrophobicContact CD1-CD1 3.93Å; L79-I84 HydrophobicContact CD2-CD1 4.33Å; L79-I84 HydrophobicContact CG-CD1 4.42Å; L79-L102 HydrophobicContact CD1-CD1 4.4Å; L79-D103 CarbonylContact C-O 3.56Å; L79-D103 VanDerWaalsContact CA-O 3.31Å; L79-D103 WeakPolarHBondContact CA-O 3.3Å; L79-D103 WeakPolarHBondContact CB-O 3.49Å; L79-D103 PolarHBondContact N-O 2.79Å; L79-L104 HydrophobicContact CB-CD2 3.91Å; L79-L104 HydrophobicContact CD1-CD2 3.81Å; L79-N107 PolarHBondContact O-ND2 3.3Å
80Y96.4Very high94.2Very high37 Ų3745.1 Ų45.115%0.14521%0.212CC..  trans-49.3127.1179.9177.6-91.5000112.1S58 R59 N78 D103 R105 L106S58-Y80 CarbonylContact C-O 3.04Å; S58-Y80 WeakPolarHBondContact CA-O 3.49Å; S58-Y80 VanDerWaalsContact CB-O 3.25Å; S58-Y80 WeakPolarHBondContact CB-O 3.33Å; R59-Y80 PolarHBondContact N-O 3.3Å; N78-Y80 WeakPolarHBondContact OD1-CB 3.42Å; N78-Y80 PolarHBondContact OD1-N 2.8Å; Y80-D103 PolarHBondContact N-O 3.17Å; Y80-R105 HydrophobicContact CD2-CB 3.88Å; Y80-R105 HydrophobicContact CE2-CB 4.09Å; Y80-L106 HydrophobicContact CE1-CD1 4.13Å; Y80-L106 HydrophobicContact CE2-CD1 4.05Å; Y80-L106 HydrophobicContact CE2-CG 4.27Å; Y80-L106 WeakPolarHBondContact OH-CD1 3.28Å
81Y95.3Very high94.2Very high112 Ų11245.7 Ų45.744%0.43921%0.212SC..SBendtrans57.569.9178.9-164.1-174.8000113R59 N60 L79 R105 L106R59-Y81 CarbonylContact C-O 3.36Å; R59-Y81 VanDerWaalsContact CA-O 3.24Å; R59-Y81 WeakPolarHBondContact CA-O 3.13Å; R59-Y81 PolarHBondContact N-O 2.9Å; N60-Y81 PolarHBondContact N-O 3.1Å; L79-Y81 PolarHBondContact O-N 2.9Å; Y81-R105 PolarHBondContact N-O 2.74Å; Y81-L106 HydrophobicContact CD1-CD1 4.37Å; Y81-L106 HydrophobicContact CD2-CB 4.26Å; Y81-L106 HydrophobicContact CG-CB 4.31Å; Y81-L106 HydrophobicContact CG-CD1 4.14Å
82N95.8Very high94.1Very high4 Ų446.1 Ų46.12%0.02121%0.214CC..  trans-126.2-166.7169.5-86.7-77.9000109.8L57 N60 V61 L62 L79 N107L57-N82 PolarHBondContact O-ND2 2.68Å; N60-N82 WeakPolarHBondContact CA-OD1 3.41Å; N60-N82 WeakPolarHBondContact CB-OD1 3.41Å; N60-N82 PolarHBondContact O-OD1 3.36Å; V61-N82 PolarHBondContact N-OD1 3.38Å; L62-N82 HydrophobicContact CB-CB 4.31Å; L62-N82 WeakPolarHBondContact CB-OD1 3.34Å; L62-N82 WeakPolarHBondContact CG-OD1 3.42Å; L62-N82 PolarHBondContact N-OD1 3.42Å; L79-N82 PolarHBondContact O-ND2 2.91Å; N82-N107 WeakPolarHBondContact CA-OD1 3.29Å; N82-N107 WeakPolarHBondContact CB-OD1 3.41Å; N82-N107 PolarHBondContact O-OD1 2.71Å
83C94.6Very high94.2Very high48 Ų4837.6 Ų37.632%0.32418%0.182SC..  trans-118.429-176.1-61.30000113.1L62 K63 E85 N107L62-C83 CarbonylContact O-C 3.46Å; L62-C83 VanDerWaalsContact O-CA 3.27Å; L62-C83 WeakPolarHBondContact O-CA 3.49Å; L62-C83 PolarHBondContact O-N 2.94Å; K63-C83 HydrophobicContact CG-CB 4.05Å; C83-E85 PolarHBondContact O-N 3.43Å; C83-N107 PolarHBondContact N-OD1 3.27Å
84I94.6Very high94.1Very high0 Ų037.7 Ų37.70%019%0.185CC..  trans-71.8114.1179.7-56.8159.8000109.1L62 I65 L79 E89 L90 L104 N107 P108 V109L62-I84 PolarHBondContact O-N 3.04Å; I65-I84 HydrophobicContact CD1-CD1 3.88Å; I65-I84 HydrophobicContact CG1-CD1 3.81Å; I65-I84 HydrophobicContact CG1-CG1 4.28Å; L79-I84 HydrophobicContact CB-CD1 4.29Å; L79-I84 HydrophobicContact CD1-CD1 3.93Å; L79-I84 HydrophobicContact CD2-CD1 4.33Å; L79-I84 HydrophobicContact CG-CD1 4.42Å; I84-E89 HydrophobicContact CG2-CB 4.42Å; I84-L90 HydrophobicContact CG2-CD2 4.18Å; I84-L104 HydrophobicContact CD1-CD2 3.82Å; I84-N107 HydrophobicContact CB-CB 4.26Å; I84-N107 WeakPolarHBondContact CB-OD1 3.34Å; I84-N107 WeakPolarHBondContact CG1-OD1 3.36Å; I84-N107 PolarHBondContact N-OD1 2.95Å; I84-P108 VanDerWaalsContact O-CD 3.26Å; I84-P108 WeakPolarHBondContact O-CD 3.47Å; I84-V109 HydrophobicContact CB-CG1 4.42Å; I84-V109 HydrophobicContact CG2-CG1 4.12Å; I84-V109 WeakPolarHBondContact O-CB 3.17Å; I84-V109 WeakPolarHBondContact O-CG1 3.26Å; I84-V109 PolarHBondContact O-N 3.02Å
85E92.2Very high94Very high127 Ų12743 Ų4359%0.59321%0.208SC*.  trans-105.3-45-173.6-174.8168.5-174.200113C83 P108 V109C83-E85 PolarHBondContact O-N 3.43Å; E85-P108 HydrophobicContact CB-CB 4.13Å; E85-P108 HydrophobicContact CB-CG 4.46Å; E85-P108 HydrophobicContact CG-CB 4.13Å; E85-V109 WeakPolarHBondContact O-CB 3.35Å
86E88.9Confident93.9Very high114 Ų11441.3 Ų41.353%0.53320%0.2SC..  trans-85.2132.1-175.2-66.1-169.2-151.500113.4N88 E89E86-N88 PolarHBondContact O-N 3.48Å; E86-E89 HydrophobicContact CB-CG 4.41Å; E86-E89 PolarHBondContact O-N 3.35Å; E86-E89 VanDerWaalsContact O-N 3.14Å
87I89.3Confident93.6Very high9 Ų944.7 Ų44.75%0.04621%0.213CC..THydrogen-bonded Turntrans-62.7-20.9169.8-166.6152.8000113E89 L90 V109 N113 Y119 M160I87-E89 VanDerWaalsContact C-N 3.34Å; I87-L90 HydrophobicContact CG1-CD1 4.36Å; I87-L90 WeakPolarHBondContact O-CB 3.48Å; I87-L90 PolarHBondContact O-N 2.81Å; I87-V109 HydrophobicContact CB-CG2 4.25Å; I87-N113 HydrophobicContact CD1-CB 4.11Å; I87-Y119 HydrophobicContact CD1-CD1 3.96Å; I87-Y119 HydrophobicContact CD1-CG 4.11Å; I87-Y119 HydrophobicContact CG1-CD1 3.68Å; I87-Y119 HydrophobicContact CG1-CE1 4.05Å; I87-Y119 HydrophobicContact CG1-CG 4.28Å; I87-M160 HydrophobicContact CD1-CE 3.68Å; I87-M160 HydrophobicContact CD1-SD 3.86Å; I87-M160 HydrophobicContact CG1-CE 4.17Å; I87-M160 HydrophobicContact CG2-CE 4.45Å; I87-M160 HydrophobicContact CG2-SD 4.47Å
88N88.4Confident93.5Very high53 Ų5347.2 Ų47.228%0.28323%0.226SC..THydrogen-bonded Turntrans-67.6-33.1174.9-69.9-34.1000112.5E86 L90 R91E86-N88 PolarHBondContact O-N 3.48Å; N88-L90 PolarHBondContact O-N 3.15Å; N88-R91 WeakPolarHBondContact O-CB 3.43Å; N88-R91 VanDerWaalsContact O-CD 3.24Å; N88-R91 WeakPolarHBondContact O-CD 3.49Å; N88-R91 WeakPolarHBondContact O-CG 3.47Å; N88-R91 PolarHBondContact O-N 2.88Å; N88-R91 VanDerWaalsContact O-N 3.08Å; N88-R91 PolarHBondContact OD1-NE 3.26Å; N88-R91 VanDerWaalsContact OD1-NE 3.1Å; N88-R91 PolarHBondContact OD1-NH2 2.99Å
89E90.8Very high93.5Very high30 Ų3045.6 Ų45.614%0.1422%0.218CC..G310 helixtrans-67.3-22.7175.6-73.7-66.5121.400112S64 R66 I84 E86 I87 R91 V92S64-E89 VanDerWaalsContact CA-OE2 3.25Å; S64-E89 WeakPolarHBondContact CA-OE2 3.29Å; S64-E89 WeakPolarHBondContact CB-OE2 3.35Å; S64-E89 PolarHBondContact OG-OE2 3.35Å; R66-E89 IonicContact CZ-OE1 2.76Å; R66-E89 IonicContact NE-OE1 3.96Å; R66-E89 PolarHBondContact NE-OE1 3.03Å; R66-E89 IonicContact NE-OE2 3.31Å; R66-E89 IonicContact NH2-OE1 2.71Å; I84-E89 HydrophobicContact CG2-CB 4.42Å; E86-E89 HydrophobicContact CB-CG 4.41Å; E86-E89 PolarHBondContact O-N 3.35Å; E86-E89 VanDerWaalsContact O-N 3.14Å; I87-E89 VanDerWaalsContact C-N 3.34Å; E89-R91 PolarHBondContact O-N 3.4Å; E89-V92 WeakPolarHBondContact O-CB 3.48Å; E89-V92 VanDerWaalsContact O-CG2 3.27Å; E89-V92 WeakPolarHBondContact O-CG2 3.26Å; E89-V92 PolarHBondContact O-N 3.45Å
90L93.2Very high93.5Very high0 Ų049.9 Ų49.90%023%0.234CC..G310 helixtrans-69.8-16.2173.1-55.3-174.1000113.2I65 I84 I87 N88 V92 L93 L104 V109 Y119 L120 I123I65-L90 HydrophobicContact CD1-CD2 3.87Å; I84-L90 HydrophobicContact CG2-CD2 4.18Å; I87-L90 HydrophobicContact CG1-CD1 4.36Å; I87-L90 WeakPolarHBondContact O-CB 3.48Å; I87-L90 PolarHBondContact O-N 2.81Å; N88-L90 PolarHBondContact O-N 3.15Å; L90-V92 PolarHBondContact O-N 3.48Å; L90-L93 HydrophobicContact CD2-CD1 4.28Å; L90-L93 WeakPolarHBondContact O-CB 3.36Å; L90-L93 PolarHBondContact O-N 2.94Å; L90-L104 HydrophobicContact CD1-CD1 4.41Å; L90-L104 HydrophobicContact CD2-CD1 3.93Å; L90-L104 HydrophobicContact CD2-CD2 4.26Å; L90-V109 HydrophobicContact CD1-CG1 4.41Å; L90-V109 HydrophobicContact CD1-CG2 3.9Å; L90-V109 HydrophobicContact CG-CG2 4.43Å; L90-Y119 HydrophobicContact CB-CE1 4.22Å; L90-L120 HydrophobicContact CB-CD2 4.2Å; L90-L120 HydrophobicContact CD1-CD1 4.19Å; L90-L120 HydrophobicContact CD1-CD2 4.15Å; L90-L120 HydrophobicContact CD1-CG 4.18Å; L90-I123 WeakPolarHBondContact O-CD1 3.3Å
91R92Very high93.5Very high78 Ų7850.6 Ų50.629%0.29424%0.24SC..G310 helixtrans-60.5-31.8174.5-66.8164.2-171.7-119.82.3112.5N88 E89 L93 S94 Y119 I155N88-R91 WeakPolarHBondContact O-CB 3.43Å; N88-R91 VanDerWaalsContact O-CD 3.24Å; N88-R91 WeakPolarHBondContact O-CD 3.49Å; N88-R91 WeakPolarHBondContact O-CG 3.47Å; N88-R91 PolarHBondContact O-N 2.88Å; N88-R91 VanDerWaalsContact O-N 3.08Å; N88-R91 PolarHBondContact OD1-NE 3.26Å; N88-R91 VanDerWaalsContact OD1-NE 3.1Å; N88-R91 PolarHBondContact OD1-NH2 2.99Å; E89-R91 PolarHBondContact O-N 3.4Å; R91-L93 PolarHBondContact O-N 3.28Å; R91-S94 VanDerWaalsContact O-CB 3.29Å; R91-S94 WeakPolarHBondContact O-CB 3.41Å; R91-S94 PolarHBondContact O-N 3.33Å; R91-S94 PolarHBondContact O-OG 2.96Å; R91-Y119 WeakPolarHBondContact CG-OH 3.4Å; R91-I155 PolarHBondContact NH1-O 2.88Å; R91-I155 PolarHBondContact NH2-O 2.65Å
92V92.8Very high93.6Very high8 Ų845.5 Ų45.55%0.04822%0.22CC..G310 helixtrans-53.9-35.4178.2179.40000110.5R66 E69 E89 L90 S94 F95R66-V92 HydrophobicContact CG-CG2 4.09Å; E69-V92 VanDerWaalsContact CD-CG1 3.49Å; E69-V92 HydrophobicContact CG-CG1 3.64Å; E89-V92 WeakPolarHBondContact O-CB 3.48Å; E89-V92 VanDerWaalsContact O-CG2 3.27Å; E89-V92 WeakPolarHBondContact O-CG2 3.26Å; E89-V92 PolarHBondContact O-N 3.45Å; L90-V92 PolarHBondContact O-N 3.48Å; V92-S94 PolarHBondContact O-N 2.95Å; V92-S94 VanDerWaalsContact O-N 3.15Å; V92-F95 VanDerWaalsContact O-CD2 3.3Å; V92-F95 WeakPolarHBondContact O-CD2 3.28Å; V92-F95 PolarHBondContact O-N 3.42Å
93L94.9Very high93.7Very high0 Ų046 Ų460%022%0.223CC..G310 helixtrans-64.7-18.5178.3-56.8175000113.5I65 I68 L77 L90 R91 F95 N96 I99 L102 L120 L124I65-L93 HydrophobicContact CD1-CD1 4.27Å; I65-L93 HydrophobicContact CD1-CD2 4.2Å; I65-L93 HydrophobicContact CD1-CG 4.22Å; I65-L93 HydrophobicContact CG2-CD2 4.44Å; I68-L93 HydrophobicContact CD1-CD2 3.96Å; L77-L93 HydrophobicContact CD2-CD2 3.6Å; L90-L93 HydrophobicContact CD2-CD1 4.28Å; L90-L93 WeakPolarHBondContact O-CB 3.36Å; L90-L93 PolarHBondContact O-N 2.94Å; R91-L93 PolarHBondContact O-N 3.28Å; L93-F95 PolarHBondContact O-N 3.4Å; L93-N96 PolarHBondContact O-N 2.88Å; L93-I99 HydrophobicContact CD2-CD1 4.23Å; L93-L102 HydrophobicContact CD1-CD2 3.91Å; L93-L120 HydrophobicContact CD1-CD2 3.78Å; L93-L124 HydrophobicContact CB-CD1 4.29Å; L93-L124 HydrophobicContact CB-CD2 4.41Å; L93-L124 VanDerWaalsContact O-CD2 3.26Å; L93-L124 WeakPolarHBondContact O-CD2 3.3Å
94S93.3Very high93.7Very high52 Ų5243.8 Ų43.836%0.36421%0.208SC..G310 helixtrans-61.8-24.9177.264.50000113.4R91 V92 N96R91-S94 VanDerWaalsContact O-CB 3.29Å; R91-S94 WeakPolarHBondContact O-CB 3.41Å; R91-S94 PolarHBondContact O-N 3.33Å; R91-S94 PolarHBondContact O-OG 2.96Å; V92-S94 PolarHBondContact O-N 2.95Å; V92-S94 VanDerWaalsContact O-N 3.15Å; S94-N96 VanDerWaalsContact C-N 3.3Å; S94-N96 PolarHBondContact O-N 3.05Å
95F93.2Very high93.7Very high113 Ų11348 Ų4850%0.49622%0.224SC..G310 helixtrans-73.1-21.2173.2-59.9-67.1000113.1E69 V92 L93 E97E69-F95 HydrophobicContact CB-CB 4.32Å; E69-F95 HydrophobicContact CB-CD2 3.95Å; E69-F95 HydrophobicContact CB-CG 4.3Å; E69-F95 HydrophobicContact CG-CD2 3.61Å; E69-F95 HydrophobicContact CG-CE2 4.07Å; E69-F95 HydrophobicContact CG-CG 4.43Å; E69-F95 WeakPolarHBondContact O-CB 3.48Å; V92-F95 VanDerWaalsContact O-CD2 3.3Å; V92-F95 WeakPolarHBondContact O-CD2 3.28Å; V92-F95 PolarHBondContact O-N 3.42Å; L93-F95 PolarHBondContact O-N 3.4Å; F95-E97 PolarHBondContact O-N 2.66Å
96N95.1Very high93.8Very high0 Ų045 Ų450%021%0.211CC..  trans-95.155.7-179.8-52.3104.6000111.1I68 I71 L93 S94 N98 I99I68-N96 PolarHBondContact O-ND2 2.88Å; I71-N96 PolarHBondContact O-ND2 3.43Å; L93-N96 PolarHBondContact O-N 2.88Å; S94-N96 VanDerWaalsContact C-N 3.3Å; S94-N96 PolarHBondContact O-N 3.05Å; N96-N98 PolarHBondContact O-N 2.84Å; N96-I99 HydrophobicContact CB-CD1 3.49Å; N96-I99 VanDerWaalsContact CB-CD1 3.49Å; N96-I99 HydrophobicContact CB-CG1 3.85Å; N96-I99 WeakPolarHBondContact O-CG1 3.46Å; N96-I99 PolarHBondContact O-N 3.31Å; N96-I99 VanDerWaalsContact O-N 3.09Å
97E92.4Very high94.1Very high118 Ų11839.5 Ų39.555%0.55119%0.186SC*.THydrogen-bonded Turntrans-55.3-13.1-172.9-59.3179.1-165.100116.3F95 K126F95-E97 PolarHBondContact O-N 2.66Å; E97-K126 VanDerWaalsContact O-CD 3.31Å; E97-K126 WeakPolarHBondContact O-CD 3.37Å; E97-K126 VanDerWaalsContact O-CG 3.31Å; E97-K126 WeakPolarHBondContact O-CG 3.5Å; E97-K126 PolarHBondContact O-NZ 3.15Å; E97-K126 IonicContact OE2-NZ 2.74Å
98N95.7Very high94.2Very high54 Ų5441.2 Ų41.229%0.28920%0.198SC..THydrogen-bonded Turntrans-94.8-3-177.3-71.8-46.3000114.2R72 L74 N96 R100 K126R72-N98 PolarHBondContact O-ND2 3.37Å; L74-N98 CarbonylContact O-C 3.34Å; L74-N98 WeakPolarHBondContact O-CB 3.46Å; N96-N98 PolarHBondContact O-N 2.84Å; N98-R100 PolarHBondContact O-N 2.89Å; N98-K126 PolarHBondContact OD1-NZ 3.38Å
99I97.4Very high94.4Very high0 Ų038.7 Ų38.70%018%0.184CC..  trans-59126.1177.4-65.3173.2000110L74 L77 L93 N96 L102 L124 K126 L127L74-I99 HydrophobicContact CB-CG1 4.46Å; L74-I99 HydrophobicContact CD2-CD1 4.27Å; L74-I99 HydrophobicContact CD2-CG1 4.39Å; L74-I99 HydrophobicContact CG-CG1 4.43Å; L74-I99 PolarHBondContact O-N 2.68Å; L77-I99 HydrophobicContact CB-CD1 4.39Å; L77-I99 HydrophobicContact CD2-CD1 4.06Å; L93-I99 HydrophobicContact CD2-CD1 4.23Å; N96-I99 HydrophobicContact CB-CD1 3.49Å; N96-I99 VanDerWaalsContact CB-CD1 3.49Å; N96-I99 HydrophobicContact CB-CG1 3.85Å; N96-I99 WeakPolarHBondContact O-CG1 3.46Å; N96-I99 PolarHBondContact O-N 3.31Å; N96-I99 VanDerWaalsContact O-N 3.09Å; I99-L102 HydrophobicContact CG2-CB 4.15Å; I99-L124 HydrophobicContact CB-CD1 4.41Å; I99-L124 HydrophobicContact CB-CD2 4.4Å; I99-L124 HydrophobicContact CG2-CD1 4.33Å; I99-K126 CarbonylContact O-C 3.45Å; I99-L127 HydrophobicContact CG2-CD1 3.81Å; I99-L127 WeakPolarHBondContact O-CA 3.19Å; I99-L127 PolarHBondContact O-N 2.86Å
100R97.1Very high94.3Very high90 Ų9038.6 Ų38.634%0.3419%0.187SC..  trans-111.8-35.4177.7-70.2164.9-176.5174.410.6111.2E75 N98 K128 T129E75-R100 PolarHBondContact O-N 3.18Å; E75-R100 IonicContact OE2-CZ 2.67Å; E75-R100 IonicContact OE2-NE 3.27Å; E75-R100 IonicContact OE2-NH1 3.79Å; E75-R100 PolarHBondContact OE2-NH1 3.06Å; E75-R100 IonicContact OE2-NH2 2.66Å; N98-R100 PolarHBondContact O-N 2.89Å; R100-K128 HydrophobicContact CB-CD 4.41Å; R100-K128 HydrophobicContact CB-CG 4.34Å; R100-K128 HydrophobicContact CG-CD 4.49Å; R100-K128 WeakPolarHBondContact O-CA 3.18Å; R100-K128 WeakPolarHBondContact O-CB 3.26Å; R100-K128 PolarHBondContact O-N 3.19Å; R100-T129 PolarHBondContact O-N 3.09Å
101D97.4Very high93.8Very high53 Ų5347.5 Ų47.528%0.28322%0.22SC..EExtended strand (participates in β ladder)trans-129.8120.2-177-58.1-56.7000109.7E75 V76 L77 T129E75-D101 PolarHBondContact O-N 3.39Å; V76-D101 WeakPolarHBondContact CA-O 3.43Å; V76-D101 HydrophobicContact CG1-CB 4.25Å; V76-D101 HydrophobicContact CG2-CB 4.28Å; L77-D101 PolarHBondContact N-O 3.26Å; D101-T129 WeakPolarHBondContact OD1-CB 3.33Å; D101-T129 VanDerWaalsContact OD1-CG2 3.29Å; D101-T129 WeakPolarHBondContact OD1-CG2 3.04Å; D101-T129 PolarHBondContact OD1-OG1 3.36Å
102L97.6Very high93.2Very high4 Ų448.7 Ų48.72%0.02124%0.236CC..EExtended strand (participates in β ladder)trans-130.2133.5-177179.358.1000110.3L77 L79 L93 I99 L104 L120 L124 L127 T129 L130 D131L77-L102 HydrophobicContact CB-CD1 4.04Å; L77-L102 HydrophobicContact CD2-CD1 4.02Å; L77-L102 HydrophobicContact CG-CD1 3.96Å; L77-L102 WeakPolarHBondContact O-CA 3.47Å; L79-L102 HydrophobicContact CD1-CD1 4.4Å; L93-L102 HydrophobicContact CD1-CD2 3.91Å; I99-L102 HydrophobicContact CG2-CB 4.15Å; L102-L104 HydrophobicContact CD1-CD1 4.41Å; L102-L104 HydrophobicContact CD1-CG 4.25Å; L102-L104 HydrophobicContact CD2-CD1 3.89Å; L102-L104 HydrophobicContact CG-CD1 4.12Å; L102-L104 HydrophobicContact CG-CG 4.26Å; L102-L120 HydrophobicContact CD2-CD1 4.11Å; L102-L120 HydrophobicContact CD2-CD2 3.96Å; L102-L124 HydrophobicContact CD2-CD1 4Å; L102-L127 HydrophobicContact CB-CD1 3.72Å; L102-T129 PolarHBondContact N-O 3.32Å; L102-T129 VanDerWaalsContact N-O 3.13Å; L102-L130 HydrophobicContact CB-CD1 4.08Å; L102-L130 HydrophobicContact CD2-CD1 4.07Å; L102-L130 HydrophobicContact CG-CD1 3.97Å; L102-L130 CarbonylContact O-C 3.54Å; L102-L130 VanDerWaalsContact O-CA 3.3Å; L102-L130 WeakPolarHBondContact O-CA 3.2Å; L102-D131 PolarHBondContact O-N 2.83Å
103D96.6Very high92.5Very high16 Ų1650.2 Ų50.29%0.08624%0.244CC..EExtended strand (participates in β ladder)trans-122.7116172.7-168.1-7.5000110.3L77 L79 Y80 R105L77-D103 PolarHBondContact O-N 3.26Å; L77-D103 VanDerWaalsContact O-N 3.16Å; L79-D103 CarbonylContact C-O 3.56Å; L79-D103 VanDerWaalsContact CA-O 3.31Å; L79-D103 WeakPolarHBondContact CA-O 3.3Å; L79-D103 WeakPolarHBondContact CB-O 3.49Å; L79-D103 PolarHBondContact N-O 2.79Å; Y80-D103 PolarHBondContact N-O 3.17Å; D103-R105 WeakPolarHBondContact OD1-CB 3.46Å; D103-R105 WeakPolarHBondContact OD1-CG 3.15Å; D103-R105 IonicContact OD1-CZ 3.84Å; D103-R105 PolarHBondContact OD1-N 2.88Å; D103-R105 IonicContact OD1-NE 3.82Å; D103-R105 PolarHBondContact OD1-NE 2.92Å; D103-R105 IonicContact OD1-NH2 3.65Å; D103-R105 IonicContact OD2-CZ 3.95Å; D103-R105 VanDerWaalsContact OD2-CZ 3.27Å; D103-R105 IonicContact OD2-NE 2.69Å; D103-R105 PolarHBondContact OD2-NE 3.12Å; D103-R105 VanDerWaalsContact OD2-NE 3.08Å; D103-R105 IonicContact OD2-NH2 2.88Å; D103-R105 PolarHBondContact OD2-NH2 3.24Å
104L95.3Very high91.5Very high0 Ų054.8 Ų54.80%028%0.276CS..  trans-117.68.7177.7-81.7163.5000112L79 I84 L90 L102 N107 L120 D131L79-L104 HydrophobicContact CB-CD2 3.91Å; L79-L104 HydrophobicContact CD1-CD2 3.81Å; I84-L104 HydrophobicContact CD1-CD2 3.82Å; L90-L104 HydrophobicContact CD1-CD1 4.41Å; L90-L104 HydrophobicContact CD2-CD1 3.93Å; L90-L104 HydrophobicContact CD2-CD2 4.26Å; L102-L104 HydrophobicContact CD1-CD1 4.41Å; L102-L104 HydrophobicContact CD1-CG 4.25Å; L102-L104 HydrophobicContact CD2-CD1 3.89Å; L102-L104 HydrophobicContact CG-CD1 4.12Å; L102-L104 HydrophobicContact CG-CG 4.26Å; L104-N107 WeakPolarHBondContact O-CB 3.4Å; L104-N107 PolarHBondContact O-N 2.71Å; L104-N107 PolarHBondContact O-ND2 2.76Å; L104-L120 HydrophobicContact CD1-CD1 3.51Å; L104-L120 HydrophobicContact CD1-CD2 4.48Å; L104-D131 PolarHBondContact N-OD1 2.81Å
105R94.4Very high91.1Very high88 Ų8854.1 Ų54.133%0.33227%0.269SS..THydrogen-bonded Turntrans-56.4146.8179.7-61.2174-62.4160.73.3110.9Y80 Y81 D103 N107 D131 C132Y80-R105 HydrophobicContact CD2-CB 3.88Å; Y80-R105 HydrophobicContact CE2-CB 4.09Å; Y81-R105 PolarHBondContact N-O 2.74Å; D103-R105 WeakPolarHBondContact OD1-CB 3.46Å; D103-R105 WeakPolarHBondContact OD1-CG 3.15Å; D103-R105 IonicContact OD1-CZ 3.84Å; D103-R105 PolarHBondContact OD1-N 2.88Å; D103-R105 IonicContact OD1-NE 3.82Å; D103-R105 PolarHBondContact OD1-NE 2.92Å; D103-R105 IonicContact OD1-NH2 3.65Å; D103-R105 IonicContact OD2-CZ 3.95Å; D103-R105 VanDerWaalsContact OD2-CZ 3.27Å; D103-R105 IonicContact OD2-NE 2.69Å; D103-R105 PolarHBondContact OD2-NE 3.12Å; D103-R105 VanDerWaalsContact OD2-NE 3.08Å; D103-R105 IonicContact OD2-NH2 2.88Å; D103-R105 PolarHBondContact OD2-NH2 3.24Å; R105-N107 PolarHBondContact O-N 2.93Å; R105-D131 HydrophobicContact CG-CB 3.61Å; R105-D131 PolarHBondContact N-OD1 2.99Å; R105-C132 VanDerWaalsContact CZ-SG 3.53Å; R105-C132 PolarHBondContact NH2-SG 3.01Å; R105-C132 VanDerWaalsContact NH2-SG 3.36Å
106L93.8Very high91.1Very high64 Ų6450.2 Ų50.234%0.33525%0.251SS..THydrogen-bonded Turntrans62.320.9-176.1-55.2-177.7000115.2Y80 Y81Y80-L106 HydrophobicContact CE1-CD1 4.13Å; Y80-L106 HydrophobicContact CE2-CD1 4.05Å; Y80-L106 HydrophobicContact CE2-CG 4.27Å; Y80-L106 WeakPolarHBondContact OH-CD1 3.28Å; Y81-L106 HydrophobicContact CD1-CD1 4.37Å; Y81-L106 HydrophobicContact CD2-CB 4.26Å; Y81-L106 HydrophobicContact CG-CB 4.31Å; Y81-L106 HydrophobicContact CG-CD1 4.14Å
107N94.8Very high91Very high0 Ų051.7 Ų51.70%026%0.256CS..SBendtrans-94.3148.5160.7-73-89.4000110.6L79 N82 C83 I84 L104 R105 V109 S110L79-N107 PolarHBondContact O-ND2 3.3Å; N82-N107 WeakPolarHBondContact CA-OD1 3.29Å; N82-N107 WeakPolarHBondContact CB-OD1 3.41Å; N82-N107 PolarHBondContact O-OD1 2.71Å; C83-N107 PolarHBondContact N-OD1 3.27Å; I84-N107 HydrophobicContact CB-CB 4.26Å; I84-N107 WeakPolarHBondContact CB-OD1 3.34Å; I84-N107 WeakPolarHBondContact CG1-OD1 3.36Å; I84-N107 PolarHBondContact N-OD1 2.95Å; L104-N107 WeakPolarHBondContact O-CB 3.4Å; L104-N107 PolarHBondContact O-N 2.71Å; L104-N107 PolarHBondContact O-ND2 2.76Å; R105-N107 PolarHBondContact O-N 2.93Å; N107-V109 VanDerWaalsContact C-N 3.27Å; N107-V109 HydrophobicContact CB-CG1 4.03Å; N107-V109 PolarHBondContact O-N 2.78Å; N107-S110 PolarHBondContact O-N 3.32Å; N107-S110 VanDerWaalsContact O-N 3.15Å; N107-S110 PolarHBondContact O-OG 3.42Å
108P92.7Very high91Very high44 Ų4448 Ų4829%0.28624%0.24SC..THydrogen-bonded Turntrans-55.5-37.6175-23.830.6000113.9I84 E85 S110 R111 V112I84-P108 VanDerWaalsContact O-CD 3.26Å; I84-P108 WeakPolarHBondContact O-CD 3.47Å; E85-P108 HydrophobicContact CB-CB 4.13Å; E85-P108 HydrophobicContact CB-CG 4.46Å; E85-P108 HydrophobicContact CG-CB 4.13Å; P108-S110 PolarHBondContact O-N 2.86Å; P108-R111 WeakPolarHBondContact O-CB 3.38Å; P108-R111 PolarHBondContact O-N 2.58Å; P108-V112 WeakPolarHBondContact O-CG2 3.38Å; P108-V112 PolarHBondContact O-N 2.95Å
109V91.8Very high90.9Very high0 Ų045.5 Ų45.50%023%0.227CC..Hα-helixtrans-57.2-32.8177.971.10000113.1I84 E85 I87 L90 N107 R111 N113I84-V109 HydrophobicContact CB-CG1 4.42Å; I84-V109 HydrophobicContact CG2-CG1 4.12Å; I84-V109 WeakPolarHBondContact O-CB 3.17Å; I84-V109 WeakPolarHBondContact O-CG1 3.26Å; I84-V109 PolarHBondContact O-N 3.02Å; E85-V109 WeakPolarHBondContact O-CB 3.35Å; I87-V109 HydrophobicContact CB-CG2 4.25Å; L90-V109 HydrophobicContact CD1-CG1 4.41Å; L90-V109 HydrophobicContact CD1-CG2 3.9Å; L90-V109 HydrophobicContact CG-CG2 4.43Å; N107-V109 VanDerWaalsContact C-N 3.27Å; N107-V109 HydrophobicContact CB-CG1 4.03Å; N107-V109 PolarHBondContact O-N 2.78Å; V109-R111 PolarHBondContact O-N 3.19Å; V109-N113 PolarHBondContact O-N 2.9Å
110S88.8Confident90.7Very high29 Ų2945.5 Ų45.520%0.20323%0.227CC..Hα-helixtrans-75-6.4178.895.50000113.3N107 P108N107-S110 PolarHBondContact O-N 3.32Å; N107-S110 VanDerWaalsContact O-N 3.15Å; N107-S110 PolarHBondContact O-OG 3.42Å; P108-S110 PolarHBondContact O-N 2.86Å
111R82.9Confident90.5Very high186 Ų18641.6 Ų41.670%0.70221%0.213SC*.Hα-helixtrans-113.1-39.7-179.8-60179.7179.1174.2-0112.2P108 V109P108-R111 WeakPolarHBondContact O-CB 3.38Å; P108-R111 PolarHBondContact O-N 2.58Å; V109-R111 PolarHBondContact O-N 3.19Å
112V80.2Confident90.3Very high104 Ų10442 Ų4263%0.6321%0.211SC*.Hα-helixtrans-78.5-40.8-175.6179.60000111.7P108P108-V112 WeakPolarHBondContact O-CG2 3.38Å; P108-V112 PolarHBondContact O-N 2.95Å
113N77.8Confident90.1Very high39 Ų3942.8 Ų42.821%0.20922%0.215CC..  trans-10698.8-172.8-67.165.6000110.4I87 V109 D115 Y116I87-N113 HydrophobicContact CD1-CB 4.11Å; V109-N113 PolarHBondContact O-N 2.9Å; N113-D115 PolarHBondContact O-N 2.98Å; N113-Y116 WeakPolarHBondContact O-CD1 3.48Å; N113-Y116 PolarHBondContact O-N 2.97Å
114S74Confident90Very high97 Ų9742.1 Ų42.168%0.67821%0.211SC*.THydrogen-bonded Turntrans-50.8-34.5177.555.10000113.6
115D84.2Confident89.8Confident38 Ų3846.4 Ų46.420%0.20324%0.239CC..THydrogen-bonded Turntrans-93.11.8-168.6-57.8-4.7000112.9N113 R117 L118 Y119N113-D115 PolarHBondContact O-N 2.98Å; D115-R117 PolarHBondContact O-N 2.94Å; D115-R117 VanDerWaalsContact O-N 3.11Å; D115-L118 PolarHBondContact O-N 3.35Å; D115-Y119 WeakPolarHBondContact O-CB 3.33Å; D115-Y119 PolarHBondContact O-N 3.43Å
116Y92.6Very high89.9Confident30 Ų3046.3 Ų46.312%0.11824%0.241CC..Hα-helixtrans-53.3-36.2178.285.5-72.6000112.1N113 Y119 L120 D131N113-Y116 WeakPolarHBondContact O-CD1 3.48Å; N113-Y116 PolarHBondContact O-N 2.97Å; Y116-Y119 PolarHBondContact O-N 3.47Å; Y116-L120 HydrophobicContact CD2-CD1 3.81Å; Y116-L120 HydrophobicContact CE2-CD1 4.37Å; Y116-L120 WeakPolarHBondContact O-CB 3.28Å; Y116-L120 WeakPolarHBondContact O-CG 3.48Å; Y116-L120 PolarHBondContact O-N 2.87Å; Y116-D131 PolarHBondContact OH-OD2 2.85Å
117R93.4Very high90Very high31 Ų3143.2 Ų43.212%0.11723%0.225CC..Hα-helixtrans-65.2-43.8178.5-173.9172.3-176.283.45.3112.1D115 T121 L130 D131 R133 E139D115-R117 PolarHBondContact O-N 2.94Å; D115-R117 VanDerWaalsContact O-N 3.11Å; R117-T121 WeakPolarHBondContact O-CB 3.36Å; R117-T121 PolarHBondContact O-N 2.77Å; R117-T121 VanDerWaalsContact O-N 3.12Å; R117-T121 PolarHBondContact O-OG1 3.16Å; R117-L130 HydrophobicContact CB-CD2 4.4Å; R117-L130 HydrophobicContact CG-CD2 3.9Å; R117-L130 PolarHBondContact NH1-O 3.02Å; R117-D131 IonicContact NH1-OD2 3.71Å; R117-R133 PolarHBondContact NH2-O 2.91Å; R117-R133 VanDerWaalsContact NH2-O 3.1Å; R117-E139 IonicContact CZ-OE1 3.08Å; R117-E139 IonicContact NE-OE1 2.66Å; R117-E139 PolarHBondContact NE-OE1 3.38Å; R117-E139 IonicContact NH2-OE1 3.84Å; R117-E139 PolarHBondContact NH2-OE1 3.44Å
118L92.2Very high90Very high40 Ų4048.8 Ų48.821%0.20925%0.249CC..Hα-helixtrans-69.7-38.8175.1-67.6178.4000110.8D115 T121 Y122 A142 A143 F147D115-L118 PolarHBondContact O-N 3.35Å; L118-T121 WeakPolarHBondContact O-CB 3.37Å; L118-T121 PolarHBondContact O-N 3.09Å; L118-Y122 PolarHBondContact O-N 2.67Å; L118-A142 HydrophobicContact CD2-CB 3.98Å; L118-A143 HydrophobicContact CB-CB 4.35Å; L118-A143 HydrophobicContact CD2-CB 4.29Å; L118-A143 VanDerWaalsContact O-CB 3.31Å; L118-A143 WeakPolarHBondContact O-CB 3.31Å; L118-F147 HydrophobicContact CB-CE2 4.01Å
119Y93Very high90.2Very high2 Ų248.6 Ų48.61%0.00825%0.247CC..Hα-helixtrans-60.9-51.3178.4-178.3-112000112.1I87 L90 R91 D115 Y116 T121 Y122 I123 F147 I155 M160I87-Y119 HydrophobicContact CD1-CD1 3.96Å; I87-Y119 HydrophobicContact CD1-CG 4.11Å; I87-Y119 HydrophobicContact CG1-CD1 3.68Å; I87-Y119 HydrophobicContact CG1-CE1 4.05Å; I87-Y119 HydrophobicContact CG1-CG 4.28Å; L90-Y119 HydrophobicContact CB-CE1 4.22Å; R91-Y119 WeakPolarHBondContact CG-OH 3.4Å; D115-Y119 WeakPolarHBondContact O-CB 3.33Å; D115-Y119 PolarHBondContact O-N 3.43Å; Y116-Y119 PolarHBondContact O-N 3.47Å; Y119-T121 VanDerWaalsContact C-N 3.3Å; Y119-T121 PolarHBondContact O-N 2.92Å; Y119-Y122 WeakPolarHBondContact O-CB 3.32Å; Y119-Y122 PolarHBondContact O-N 2.92Å; Y119-I123 HydrophobicContact CD2-CG2 4.46Å; Y119-I123 HydrophobicContact CE1-CD1 3.95Å; Y119-I123 HydrophobicContact CE1-CG1 4.47Å; Y119-I123 HydrophobicContact CE1-CG2 4.43Å; Y119-I123 HydrophobicContact CE2-CG2 3.85Å; Y119-I123 WeakPolarHBondContact O-CG1 3.5Å; Y119-I123 PolarHBondContact O-N 3.12Å; Y119-F147 AromaticContact CD2-CE1 3.96Å; Y119-F147 HydrophobicContact CD2-CE1 3.96Å; Y119-F147 HydrophobicContact CD2-CE2 4.46Å; Y119-F147 AromaticContact CD2-CZ 3.93Å; Y119-F147 HydrophobicContact CD2-CZ 3.93Å; Y119-F147 HydrophobicContact CG-CZ 4.43Å; Y119-I155 HydrophobicContact CE2-CD1 4.06Å; Y119-I155 HydrophobicContact CE2-CG2 3.77Å; Y119-M160 HydrophobicContact CD2-CE 3.86Å; Y119-M160 HydrophobicContact CE2-CE 4.29Å; Y119-M160 HydrophobicContact CG-CE 4.15Å
120L93.9Very high90.4Very high0 Ų048.6 Ų48.60%025%0.247CC..Hα-helixtrans-60.1-39173.9-72.3167.2000112.2L90 L93 L102 L104 Y116 Y122 I123 L124 L127 L130L90-L120 HydrophobicContact CB-CD2 4.2Å; L90-L120 HydrophobicContact CD1-CD1 4.19Å; L90-L120 HydrophobicContact CD1-CD2 4.15Å; L90-L120 HydrophobicContact CD1-CG 4.18Å; L93-L120 HydrophobicContact CD1-CD2 3.78Å; L102-L120 HydrophobicContact CD2-CD1 4.11Å; L102-L120 HydrophobicContact CD2-CD2 3.96Å; L104-L120 HydrophobicContact CD1-CD1 3.51Å; L104-L120 HydrophobicContact CD1-CD2 4.48Å; Y116-L120 HydrophobicContact CD2-CD1 3.81Å; Y116-L120 HydrophobicContact CE2-CD1 4.37Å; Y116-L120 WeakPolarHBondContact O-CB 3.28Å; Y116-L120 WeakPolarHBondContact O-CG 3.48Å; Y116-L120 PolarHBondContact O-N 2.87Å; L120-Y122 PolarHBondContact O-N 2.94Å; L120-I123 HydrophobicContact CD2-CD1 4.32Å; L120-I123 PolarHBondContact O-N 3.19Å; L120-L124 HydrophobicContact CD2-CD1 4.34Å; L120-L124 WeakPolarHBondContact O-CB 3.39Å; L120-L124 PolarHBondContact O-N 3.31Å; L120-L127 HydrophobicContact CB-CD2 4.3Å; L120-L130 HydrophobicContact CB-CD2 3.85Å; L120-L130 HydrophobicContact CD1-CD1 3.89Å; L120-L130 HydrophobicContact CD1-CD2 3.79Å
121T93.7Very high90.7Very high8 Ų847.9 Ų47.95%0.04924%0.241CC..Hα-helixtrans-64.1-28.2175.6-56.80000112.6R117 L118 Y119 L135 R140 A143R117-T121 WeakPolarHBondContact O-CB 3.36Å; R117-T121 PolarHBondContact O-N 2.77Å; R117-T121 VanDerWaalsContact O-N 3.12Å; R117-T121 PolarHBondContact O-OG1 3.16Å; L118-T121 WeakPolarHBondContact O-CB 3.37Å; L118-T121 PolarHBondContact O-N 3.09Å; Y119-T121 VanDerWaalsContact C-N 3.3Å; Y119-T121 PolarHBondContact O-N 2.92Å; T121-L135 HydrophobicContact CG2-CD1 4.4Å; T121-L135 HydrophobicContact CG2-CD2 4.44Å; T121-L135 VanDerWaalsContact OG1-CD2 3.28Å; T121-L135 WeakPolarHBondContact OG1-CD2 3.12Å; T121-R140 HydrophobicContact CG2-CB 4.3Å; T121-R140 HydrophobicContact CG2-CG 3.81Å; T121-A143 HydrophobicContact CG2-CB 4.05Å
122Y93.6Very high91.1Very high62 Ų6243.3 Ų43.324%0.24324%0.237CC..Hα-helixtrans-79.4-48.5174.8178.3-107000112.1L118 Y119 L120 F147L118-Y122 PolarHBondContact O-N 2.67Å; Y119-Y122 WeakPolarHBondContact O-CB 3.32Å; Y119-Y122 PolarHBondContact O-N 2.92Å; L120-Y122 PolarHBondContact O-N 2.94Å; Y122-F147 HydrophobicContact CD1-CB 3.67Å; Y122-F147 HydrophobicContact CD1-CD2 4.37Å; Y122-F147 HydrophobicContact CD1-CG 4.08Å; Y122-F147 HydrophobicContact CD2-CB 3.73Å; Y122-F147 HydrophobicContact CE1-CB 3.76Å; Y122-F147 HydrophobicContact CE2-CB 3.82Å; Y122-F147 HydrophobicContact CG-CB 3.66Å; Y122-F147 HydrophobicContact CG-CD2 4.01Å; Y122-F147 HydrophobicContact CG-CG 4.08Å
123I93.5Very high91.6Very high21 Ų2144.6 Ų44.611%0.10823%0.23CC..Hα-helixtrans-78.5-20.8-176.265.1158.3000114.3L90 Y119 L120 P125 I155L90-I123 WeakPolarHBondContact O-CD1 3.3Å; Y119-I123 HydrophobicContact CD2-CG2 4.46Å; Y119-I123 HydrophobicContact CE1-CD1 3.95Å; Y119-I123 HydrophobicContact CE1-CG1 4.47Å; Y119-I123 HydrophobicContact CE1-CG2 4.43Å; Y119-I123 HydrophobicContact CE2-CG2 3.85Å; Y119-I123 WeakPolarHBondContact O-CG1 3.5Å; Y119-I123 PolarHBondContact O-N 3.12Å; L120-I123 HydrophobicContact CD2-CD1 4.32Å; L120-I123 PolarHBondContact O-N 3.19Å; I123-P125 WeakPolarHBondContact O-CD 3.42Å; I123-I155 HydrophobicContact CG2-CD1 4.19Å
124L94.4Very high92.4Very high1 Ų149.6 Ų49.61%0.00525%0.254CS..  trans-11682.2177.3-66.2173.1000110.7L93 I99 L102 L120 K126 L127L93-L124 HydrophobicContact CB-CD1 4.29Å; L93-L124 HydrophobicContact CB-CD2 4.41Å; L93-L124 VanDerWaalsContact O-CD2 3.26Å; L93-L124 WeakPolarHBondContact O-CD2 3.3Å; I99-L124 HydrophobicContact CB-CD1 4.41Å; I99-L124 HydrophobicContact CB-CD2 4.4Å; I99-L124 HydrophobicContact CG2-CD1 4.33Å; L102-L124 HydrophobicContact CD2-CD1 4Å; L120-L124 HydrophobicContact CD2-CD1 4.34Å; L120-L124 WeakPolarHBondContact O-CB 3.39Å; L120-L124 PolarHBondContact O-N 3.31Å; L124-K126 PolarHBondContact O-N 3.41Å; L124-L127 HydrophobicContact CB-CB 3.82Å; L124-L127 HydrophobicContact CB-CD2 4.22Å; L124-L127 HydrophobicContact CD1-CD1 4.35Å; L124-L127 HydrophobicContact CD1-CD2 4.16Å; L124-L127 WeakPolarHBondContact O-CB 3.45Å; L124-L127 PolarHBondContact O-N 3.44Å; L124-L127 VanDerWaalsContact O-N 3.08Å
125P90.9Very high93.3Very high91 Ų9145.4 Ų45.459%0.59122%0.224SC*.THydrogen-bonded Turntrans-63.2-27.5-174.624-34.3000113.7I123 R140I123-P125 WeakPolarHBondContact O-CD 3.42Å; P125-R140 PolarHBondContact O-NH1 3.33Å
126K95Very high93.8Very high85 Ų8550.5 Ų50.537%0.3724%0.24SC..THydrogen-bonded Turntrans-84-5.1178.7-53.9-162.5-162.699.20114.1E97 N98 I99 L124 K128E97-K126 VanDerWaalsContact O-CD 3.31Å; E97-K126 WeakPolarHBondContact O-CD 3.37Å; E97-K126 VanDerWaalsContact O-CG 3.31Å; E97-K126 WeakPolarHBondContact O-CG 3.5Å; E97-K126 PolarHBondContact O-NZ 3.15Å; E97-K126 IonicContact OE2-NZ 2.74Å; N98-K126 PolarHBondContact OD1-NZ 3.38Å; I99-K126 CarbonylContact O-C 3.45Å; L124-K126 PolarHBondContact O-N 3.41Å; K126-K128 PolarHBondContact O-N 3.39Å
127L96.3Very high93.8Very high0 Ų054.4 Ų54.40%026%0.263CS..  trans-62.1122.3-178.4-167.864.4000110.5I99 L102 L120 L124 T129 L130 L135 R140I99-L127 HydrophobicContact CG2-CD1 3.81Å; I99-L127 WeakPolarHBondContact O-CA 3.19Å; I99-L127 PolarHBondContact O-N 2.86Å; L102-L127 HydrophobicContact CB-CD1 3.72Å; L120-L127 HydrophobicContact CB-CD2 4.3Å; L124-L127 HydrophobicContact CB-CB 3.82Å; L124-L127 HydrophobicContact CB-CD2 4.22Å; L124-L127 HydrophobicContact CD1-CD1 4.35Å; L124-L127 HydrophobicContact CD1-CD2 4.16Å; L124-L127 WeakPolarHBondContact O-CB 3.45Å; L124-L127 PolarHBondContact O-N 3.44Å; L124-L127 VanDerWaalsContact O-N 3.08Å; L127-T129 WeakPolarHBondContact CD1-O 3.43Å; L127-L130 HydrophobicContact CD2-CB 4.12Å; L127-L130 HydrophobicContact CD2-CD2 4.09Å; L127-L135 HydrophobicContact CB-CD1 3.94Å; L127-L135 HydrophobicContact CD2-CD1 3.68Å; L127-L135 HydrophobicContact CG-CD1 3.61Å; L127-R140 VanDerWaalsContact O-CZ 3.29Å; L127-R140 PolarHBondContact O-NH1 3.3Å; L127-R140 PolarHBondContact O-NH2 3.16Å
128K96.1Very high93.7Very high117 Ų11756.3 Ų56.351%0.50929%0.286SS..  trans-100.9-46.5179.8-65.5-175.1179.1-178.30111.7R100 K126 M134 L135R100-K128 HydrophobicContact CB-CD 4.41Å; R100-K128 HydrophobicContact CB-CG 4.34Å; R100-K128 HydrophobicContact CG-CD 4.49Å; R100-K128 WeakPolarHBondContact O-CA 3.18Å; R100-K128 WeakPolarHBondContact O-CB 3.26Å; R100-K128 PolarHBondContact O-N 3.19Å; K126-K128 PolarHBondContact O-N 3.39Å; K128-M134 WeakPolarHBondContact O-CA 3.12Å; K128-L135 PolarHBondContact O-N 3.05Å
129T96.4Very high93.7Very high40 Ų4055.4 Ų55.425%0.24528%0.28CS..EExtended strand (participates in β ladder)trans-124.1142.1176.2790000111.1R100 D101 L102 L127R100-T129 PolarHBondContact O-N 3.09Å; D101-T129 WeakPolarHBondContact OD1-CB 3.33Å; D101-T129 VanDerWaalsContact OD1-CG2 3.29Å; D101-T129 WeakPolarHBondContact OD1-CG2 3.04Å; D101-T129 PolarHBondContact OD1-OG1 3.36Å; L102-T129 PolarHBondContact N-O 3.32Å; L102-T129 VanDerWaalsContact N-O 3.13Å; L127-T129 WeakPolarHBondContact CD1-O 3.43Å
130L95.7Very high93.8Very high0 Ų058.1 Ų58.10%029%0.291CS..EExtended strand (participates in β ladder)trans-137.2124.7176.2174.652.8000107.8L102 R117 L120 L127 C132 R133 L135L102-L130 HydrophobicContact CB-CD1 4.08Å; L102-L130 HydrophobicContact CD2-CD1 4.07Å; L102-L130 HydrophobicContact CG-CD1 3.97Å; L102-L130 CarbonylContact O-C 3.54Å; L102-L130 VanDerWaalsContact O-CA 3.3Å; L102-L130 WeakPolarHBondContact O-CA 3.2Å; R117-L130 HydrophobicContact CB-CD2 4.4Å; R117-L130 HydrophobicContact CG-CD2 3.9Å; R117-L130 PolarHBondContact NH1-O 3.02Å; L120-L130 HydrophobicContact CB-CD2 3.85Å; L120-L130 HydrophobicContact CD1-CD1 3.89Å; L120-L130 HydrophobicContact CD1-CD2 3.79Å; L127-L130 HydrophobicContact CD2-CB 4.12Å; L127-L130 HydrophobicContact CD2-CD2 4.09Å; L130-C132 VanDerWaalsContact C-N 3.33Å; L130-C132 PolarHBondContact O-N 3.18Å; L130-R133 PolarHBondContact N-O 2.89Å; L130-R133 WeakPolarHBondContact O-CB 3.25Å; L130-R133 PolarHBondContact O-N 3.43Å; L130-R133 VanDerWaalsContact O-O 3.1Å; L130-L135 HydrophobicContact CB-CD1 4.26Å; L130-L135 HydrophobicContact CB-CD2 4.45Å; L130-L135 HydrophobicContact CB-CG 4.31Å
131D94.2Very high93.7Very high13 Ų1365.4 Ų65.47%0.0732%0.322CS..THydrogen-bonded Turntrans57.844.2-178.3-51.4-55.4000112.3L102 L104 R105 Y116 R117 R133L102-D131 PolarHBondContact O-N 2.83Å; L104-D131 PolarHBondContact N-OD1 2.81Å; R105-D131 HydrophobicContact CG-CB 3.61Å; R105-D131 PolarHBondContact N-OD1 2.99Å; Y116-D131 PolarHBondContact OH-OD2 2.85Å; R117-D131 IonicContact NH1-OD2 3.71Å; D131-R133 PolarHBondContact O-N 2.72Å; D131-R133 VanDerWaalsContact O-N 3.1Å
132C91.1Very high93.6Very high90 Ų9067.1 Ų67.161%0.60834%0.337SS*.THydrogen-bonded Turntrans57.915.3-171.8-54.20000114.9R105 L130R105-C132 VanDerWaalsContact CZ-SG 3.53Å; R105-C132 PolarHBondContact NH2-SG 3.01Å; R105-C132 VanDerWaalsContact NH2-SG 3.36Å; L130-C132 VanDerWaalsContact C-N 3.33Å; L130-C132 PolarHBondContact O-N 3.18Å
133R92.4Very high93.5Very high132 Ų13264.2 Ų64.250%0.49833%0.326SS..EExtended strand (participates in β ladder)trans-115120.6177.9-64.3176.165.5173.13.6111.1R117 L130 D131 L135R117-R133 PolarHBondContact NH2-O 2.91Å; R117-R133 VanDerWaalsContact NH2-O 3.1Å; L130-R133 PolarHBondContact N-O 2.89Å; L130-R133 WeakPolarHBondContact O-CB 3.25Å; L130-R133 PolarHBondContact O-N 3.43Å; L130-R133 VanDerWaalsContact O-O 3.1Å; D131-R133 PolarHBondContact O-N 2.72Å; D131-R133 VanDerWaalsContact O-N 3.1Å; R133-L135 PolarHBondContact O-N 3.42Å
134M94.1Very high93.3Very high144 Ų14468.2 Ų68.271%0.70935%0.346SS*.EExtended strand (participates in β ladder)trans-55.3132.3173.1-174171.167.600111.4K128K128-M134 WeakPolarHBondContact O-CA 3.12Å
135L93.4Very high93.1Very high8 Ų872.1 Ų72.14%0.04237%0.374CS..PPolyproline II helixtrans-81120.7176.3-74.2169.5000110.4T121 L127 K128 L130 R133T121-L135 HydrophobicContact CG2-CD1 4.4Å; T121-L135 HydrophobicContact CG2-CD2 4.44Å; T121-L135 VanDerWaalsContact OG1-CD2 3.28Å; T121-L135 WeakPolarHBondContact OG1-CD2 3.12Å; L127-L135 HydrophobicContact CB-CD1 3.94Å; L127-L135 HydrophobicContact CD2-CD1 3.68Å; L127-L135 HydrophobicContact CG-CD1 3.61Å; K128-L135 PolarHBondContact O-N 3.05Å; L130-L135 HydrophobicContact CB-CD1 4.26Å; L130-L135 HydrophobicContact CB-CD2 4.45Å; L130-L135 HydrophobicContact CB-CG 4.31Å; R133-L135 PolarHBondContact O-N 3.42Å
136R93.2Very high92.9Very high145 Ų14570 Ų7055%0.54736%0.356SS..PPolyproline II helixtrans-86.8153.9178.3-62.7168.9-66.1170.24.6110.8A138 E139 R140R136-A138 PolarHBondContact O-N 2.94Å; R136-A138 VanDerWaalsContact O-N 3.11Å; R136-E139 IonicContact CZ-OE2 3.85Å; R136-E139 VanDerWaalsContact CZ-OE2 3.26Å; R136-E139 IonicContact NE-OE2 3.32Å; R136-E139 PolarHBondContact NE-OE2 2.85Å; R136-E139 IonicContact NH2-OE2 3.27Å; R136-E139 PolarHBondContact NH2-OE2 3.27Å; R136-E139 WeakPolarHBondContact O-CA 3.22Å; R136-E139 WeakPolarHBondContact O-CB 3.34Å; R136-E139 PolarHBondContact O-N 3.27Å; R136-R140 PolarHBondContact O-N 2.88Å
137D92.6Very high92.5Very high112 Ų11267 Ų6760%0.59934%0.343SS*.Hα-helixtrans-60.9-25178.1-58.7-35.9000113.4E139 R140 K141D137-E139 VanDerWaalsContact C-N 3.35Å; D137-R140 PolarHBondContact O-N 3.49Å; D137-R140 IonicContact OD1-NE 2.81Å; D137-K141 WeakPolarHBondContact O-CB 3.37Å; D137-K141 VanDerWaalsContact O-CG 3.29Å; D137-K141 WeakPolarHBondContact O-CG 3.44Å; D137-K141 PolarHBondContact O-N 2.71Å
138A92.7Very high91.4Very high71 Ų7168.8 Ų68.859%0.58736%0.361SS*.Hα-helixtrans-62.8-39.3170.800000112.4R136 A142R136-A138 PolarHBondContact O-N 2.94Å; R136-A138 VanDerWaalsContact O-N 3.11Å; A138-A142 WeakPolarHBondContact O-CB 3.26Å; A138-A142 PolarHBondContact O-N 3.03Å
139E92.4Very high89.8Confident22 Ų2268.4 Ų68.410%0.10337%0.368CS..Hα-helixtrans-70.2-38.7175.4-72158.882.400110.7R117 R136 D137 A142 A143R117-E139 IonicContact CZ-OE1 3.08Å; R117-E139 IonicContact NE-OE1 2.66Å; R117-E139 PolarHBondContact NE-OE1 3.38Å; R117-E139 IonicContact NH2-OE1 3.84Å; R117-E139 PolarHBondContact NH2-OE1 3.44Å; R136-E139 IonicContact CZ-OE2 3.85Å; R136-E139 VanDerWaalsContact CZ-OE2 3.26Å; R136-E139 IonicContact NE-OE2 3.32Å; R136-E139 PolarHBondContact NE-OE2 2.85Å; R136-E139 IonicContact NH2-OE2 3.27Å; R136-E139 PolarHBondContact NH2-OE2 3.27Å; R136-E139 WeakPolarHBondContact O-CA 3.22Å; R136-E139 WeakPolarHBondContact O-CB 3.34Å; R136-E139 PolarHBondContact O-N 3.27Å; D137-E139 VanDerWaalsContact C-N 3.35Å; E139-A142 PolarHBondContact O-N 3.28Å; E139-A143 WeakPolarHBondContact O-CB 3.45Å; E139-A143 PolarHBondContact O-N 3.08Å
140R93.6Very high87.7Confident58 Ų5871.2 Ų71.222%0.21938%0.382CS..Hα-helixtrans-62.7-46.5173.3-59.7-173.1-164.4-77.4-10.9112.4T121 P125 L127 R136 D137 A142 A143 I144T121-R140 HydrophobicContact CG2-CB 4.3Å; T121-R140 HydrophobicContact CG2-CG 3.81Å; P125-R140 PolarHBondContact O-NH1 3.33Å; L127-R140 VanDerWaalsContact O-CZ 3.29Å; L127-R140 PolarHBondContact O-NH1 3.3Å; L127-R140 PolarHBondContact O-NH2 3.16Å; R136-R140 PolarHBondContact O-N 2.88Å; D137-R140 PolarHBondContact O-N 3.49Å; D137-R140 IonicContact OD1-NE 2.81Å; R140-A142 VanDerWaalsContact C-N 3.34Å; R140-A142 PolarHBondContact O-N 3.21Å; R140-A143 PolarHBondContact O-N 3.29Å; R140-I144 WeakPolarHBondContact O-CG1 3.48Å; R140-I144 PolarHBondContact O-N 3.5Å
141K92.3Very high85.4Confident154 Ų15477 Ų7767%0.6742%0.422SS*.Hα-helixtrans-62.4-40.6176.2-73.8173.6-178.8-179.60111.7D137 S145D137-K141 WeakPolarHBondContact O-CB 3.37Å; D137-K141 VanDerWaalsContact O-CG 3.29Å; D137-K141 WeakPolarHBondContact O-CG 3.44Å; D137-K141 PolarHBondContact O-N 2.71Å; K141-S145 WeakPolarHBondContact O-CB 3.49Å; K141-S145 PolarHBondContact O-N 2.92Å
142A91.1Very high83Confident44 Ų4482 Ų8236%0.36445%0.453SS..Hα-helixtrans-63.4-45.1174.100000111.8L118 A138 E139 R140 S145 F146L118-A142 HydrophobicContact CD2-CB 3.98Å; A138-A142 WeakPolarHBondContact O-CB 3.26Å; A138-A142 PolarHBondContact O-N 3.03Å; E139-A142 PolarHBondContact O-N 3.28Å; R140-A142 VanDerWaalsContact C-N 3.34Å; R140-A142 PolarHBondContact O-N 3.21Å; A142-S145 PolarHBondContact O-N 2.95Å; A142-F146 WeakPolarHBondContact O-CB 3.34Å; A142-F146 PolarHBondContact O-N 3.49Å
143A91.9Very high81Confident0 Ų081.2 Ų81.20%045%0.445CS..Hα-helixtrans-60.6-49.1177.300000111.9L118 T121 E139 R140 S145 F146 F147L118-A143 HydrophobicContact CB-CB 4.35Å; L118-A143 HydrophobicContact CD2-CB 4.29Å; L118-A143 VanDerWaalsContact O-CB 3.31Å; L118-A143 WeakPolarHBondContact O-CB 3.31Å; T121-A143 HydrophobicContact CG2-CB 4.05Å; E139-A143 WeakPolarHBondContact O-CB 3.45Å; E139-A143 PolarHBondContact O-N 3.08Å; R140-A143 PolarHBondContact O-N 3.29Å; A143-S145 PolarHBondContact O-N 3.3Å; A143-F146 PolarHBondContact O-N 2.91Å; A143-F146 VanDerWaalsContact O-N 3.13Å; A143-F147 WeakPolarHBondContact O-CD2 3.29Å; A143-F147 PolarHBondContact O-N 2.95Å
144I90.2Very high78.6Confident105 Ų10582.2 Ų82.254%0.53846%0.461SS..Hα-helixtrans-62.2-42.5175.8-64.8164.8000111R140 F146 G148R140-I144 WeakPolarHBondContact O-CG1 3.48Å; R140-I144 PolarHBondContact O-N 3.5Å; I144-F146 PolarHBondContact O-N 2.84Å; I144-G148 WeakPolarHBondContact O-CA 3.5Å; I144-G148 PolarHBondContact O-N 3.03Å
145S89.4Confident76.5Confident84 Ų8477.2 Ų77.259%0.58744%0.436SS*.Hα-helixtrans-68.1-21.8176.3-175.40000113.5K141 A142 A143 V149K141-S145 WeakPolarHBondContact O-CB 3.49Å; K141-S145 PolarHBondContact O-N 2.92Å; A142-S145 PolarHBondContact O-N 2.95Å; A143-S145 PolarHBondContact O-N 3.3Å; S145-V149 WeakPolarHBondContact O-CG2 3.19Å
146F86.6Confident74.1Confident46 Ų4679.7 Ų79.720%0.20245%0.453CS..Hα-helixtrans-90.6-39.8-178-168.6-86.2000112.5A142 A143 I144 K163A142-F146 WeakPolarHBondContact O-CB 3.34Å; A142-F146 PolarHBondContact O-N 3.49Å; A143-F146 PolarHBondContact O-N 2.91Å; A143-F146 VanDerWaalsContact O-N 3.13Å; I144-F146 PolarHBondContact O-N 2.84Å; F146-K163 HydrophobicContact CD2-CD 3.97Å; F146-K163 HydrophobicContact CE1-CD 4.34Å; F146-K163 HydrophobicContact CE2-CB 4.38Å; F146-K163 HydrophobicContact CE2-CD 3.44Å; F146-K163 VanDerWaalsContact CE2-CD 3.44Å; F146-K163 HydrophobicContact CZ-CB 4.35Å; F146-K163 HydrophobicContact CZ-CD 3.67Å; F146-K163 PolarHBondContact O-NZ 3.05Å
147F86.5Confident72.1Confident23 Ų2374.8 Ų74.810%0.10144%0.44CS..Hα-helixtrans-109.4-28.1-175-62.4-72.2000114.5L118 Y119 Y122 A143 V149 M160L118-F147 HydrophobicContact CB-CE2 4.01Å; Y119-F147 AromaticContact CD2-CE1 3.96Å; Y119-F147 HydrophobicContact CD2-CE1 3.96Å; Y119-F147 HydrophobicContact CD2-CE2 4.46Å; Y119-F147 AromaticContact CD2-CZ 3.93Å; Y119-F147 HydrophobicContact CD2-CZ 3.93Å; Y119-F147 HydrophobicContact CG-CZ 4.43Å; Y122-F147 HydrophobicContact CD1-CB 3.67Å; Y122-F147 HydrophobicContact CD1-CD2 4.37Å; Y122-F147 HydrophobicContact CD1-CG 4.08Å; Y122-F147 HydrophobicContact CD2-CB 3.73Å; Y122-F147 HydrophobicContact CE1-CB 3.76Å; Y122-F147 HydrophobicContact CE2-CB 3.82Å; Y122-F147 HydrophobicContact CG-CB 3.66Å; Y122-F147 HydrophobicContact CG-CD2 4.01Å; Y122-F147 HydrophobicContact CG-CG 4.08Å; A143-F147 WeakPolarHBondContact O-CD2 3.29Å; A143-F147 PolarHBondContact O-N 2.95Å; F147-V149 PolarHBondContact O-N 2.96Å; F147-M160 HydrophobicContact CE1-CE 4.16Å; F147-M160 HydrophobicContact CE1-CG 4.49Å; F147-M160 HydrophobicContact CZ-CE 4.49Å
148G73.3Confident69.7Low37 Ų3774 Ų7438%0.38144%0.436SS..THydrogen-bonded Turntrans-88.311.5-170.200000116.3I144I144-G148 WeakPolarHBondContact O-CA 3.5Å; I144-G148 PolarHBondContact O-N 3.03Å
149V63Low67.3Low109 Ų10972.1 Ų72.166%0.66142%0.418SS*.THydrogen-bonded Turntrans-86.4-23.9178.8-163.70000111.8S145 F147S145-V149 WeakPolarHBondContact O-CG2 3.19Å; F147-V149 PolarHBondContact O-N 2.96Å
150D51.5Low65.1Low99 Ų9972 Ų7253%0.52942%0.418SS..  trans-106.7101.6175.7-65.6-37.5000109.4T152 V153D150-T152 PolarHBondContact O-N 2.88Å; D150-V153 WeakPolarHBondContact O-CG2 3.38Å
151S47.2Very low62.9Low122 Ų12273.9 Ų73.985%0.85343%0.432SS*.SBendtrans-70.9-2.2177.747.90000114.2V153S151-V153 PolarHBondContact O-N 3.11Å
152T45.3Very low60.6Low116 Ų11673.6 Ų73.671%0.71243%0.427SS*.SBendtrans-89.376.3166.856.10000109.3D150 D154D150-T152 PolarHBondContact O-N 2.88Å; T152-D154 PolarHBondContact O-N 3.38Å
153V48.2Very low58.5Low74 Ų7475.4 Ų75.445%0.44843%0.427SS..  trans-80.150.2-172-172.80000111.9D150 S151 I155D150-V153 WeakPolarHBondContact O-CG2 3.38Å; S151-V153 PolarHBondContact O-N 3.11Å; V153-I155 HydrophobicContact CG1-CD1 3.88Å; V153-I155 HydrophobicContact CG1-CG1 3.41Å; V153-I155 VanDerWaalsContact CG1-CG1 3.41Å; V153-I155 PolarHBondContact O-N 3.21Å
154D43.1Very low56.2Low154 Ų15480.6 Ų80.682%0.82445%0.453SS*.  trans-69.382.7148.8-91.4-29.3000106.8T152 C156T152-D154 PolarHBondContact O-N 3.38Å; D154-C156 PolarHBondContact O-N 2.62Å
155I49.8Very low53.9Low39 Ų3981 Ų8120%0.246%0.457CS..  trans-57.2114.6173.3-54.9175.7000105.7R91 Y119 I123 V153R91-I155 PolarHBondContact NH1-O 2.88Å; R91-I155 PolarHBondContact NH2-O 2.65Å; Y119-I155 HydrophobicContact CE2-CD1 4.06Å; Y119-I155 HydrophobicContact CE2-CG2 3.77Å; I123-I155 HydrophobicContact CG2-CD1 4.19Å; V153-I155 HydrophobicContact CG1-CD1 3.88Å; V153-I155 HydrophobicContact CG1-CG1 3.41Å; V153-I155 VanDerWaalsContact CG1-CG1 3.41Å; V153-I155 PolarHBondContact O-N 3.21Å
156C43.3Very low51.9Low59 Ų5983 Ų8340%0.39946%0.461SS..  trans-131.1137.5173.5-167.50000106.1D154 L158 S159D154-C156 PolarHBondContact O-N 2.62Å; C156-L158 HydrophobicContact CB-CB 4.33Å; C156-L158 PolarHBondContact O-N 3.19Å; C156-S159 PolarHBondContact O-N 3.27Å; C156-S159 PolarHBondContact O-OG 3.41Å
157P49.6Very low49.6Very low42 Ų4289 Ų8927%0.27349%0.491SS..THydrogen-bonded Turntrans-53.7-16178.1-27.236.1000113.7S159 M160 L161P157-S159 PolarHBondContact O-N 3.42Å; P157-M160 WeakPolarHBondContact O-CA 3.21Å; P157-M160 WeakPolarHBondContact O-CB 3.29Å; P157-M160 PolarHBondContact O-N 3.18Å; P157-L161 PolarHBondContact O-N 3.03Å
158L42.3Very low47.4Very low95 Ų9598.1 Ų98.150%0.49753%0.525SS..Hα-helixtrans-51.8-25.7167.8-116.671000115.7C156 L161 R162C156-L158 HydrophobicContact CB-CB 4.33Å; C156-L158 PolarHBondContact O-N 3.19Å; L158-L161 HydrophobicContact CD1-CD1 4.39Å; L158-R162 WeakPolarHBondContact O-CB 3.3Å; L158-R162 VanDerWaalsContact O-CG 3.24Å; L158-R162 WeakPolarHBondContact O-CG 3.22Å; L158-R162 PolarHBondContact O-N 2.88Å; L158-R162 PolarHBondContact O-NE 3.32Å
159S42.5Very low45.5Very low32 Ų32100.3 Ų100.322%0.22454%0.535CS..Hα-helixtrans-78.4-27.1172.560.30000112.9C156 P157C156-S159 PolarHBondContact O-N 3.27Å; C156-S159 PolarHBondContact O-OG 3.41Å; P157-S159 PolarHBondContact O-N 3.42Å
160M47.4Very low44.3Very low20 Ų20100.9 Ų100.910%0.09954%0.541CS..Hα-helixtrans-78.2-40.8172.5-54.7179.7-162.900111I87 Y119 F147 P157I87-M160 HydrophobicContact CD1-CE 3.68Å; I87-M160 HydrophobicContact CD1-SD 3.86Å; I87-M160 HydrophobicContact CG1-CE 4.17Å; I87-M160 HydrophobicContact CG2-CE 4.45Å; I87-M160 HydrophobicContact CG2-SD 4.47Å; Y119-M160 HydrophobicContact CD2-CE 3.86Å; Y119-M160 HydrophobicContact CE2-CE 4.29Å; Y119-M160 HydrophobicContact CG-CE 4.15Å; F147-M160 HydrophobicContact CE1-CE 4.16Å; F147-M160 HydrophobicContact CE1-CG 4.49Å; F147-M160 HydrophobicContact CZ-CE 4.49Å; P157-M160 WeakPolarHBondContact O-CA 3.21Å; P157-M160 WeakPolarHBondContact O-CB 3.29Å; P157-M160 PolarHBondContact O-N 3.18Å
161L46.5Very low43.8Very low98 Ų98106 Ų10651%0.51356%0.558SS.*Hα-helixtrans-63.9-45.8176.8-76.6163.1000112.3P157 L158 K163 L164P157-L161 PolarHBondContact O-N 3.03Å; L158-L161 HydrophobicContact CD1-CD1 4.39Å; L161-K163 VanDerWaalsContact C-N 3.27Å; L161-K163 PolarHBondContact O-N 3.1Å; L161-L164 PolarHBondContact O-N 2.75Å; L161-L164 VanDerWaalsContact O-N 3.11Å
162R44.4Very low43.1Very low147 Ų147104.5 Ų104.556%0.55555%0.553SS**Hα-helixtrans-59-33.3-176.7-81.5-180-78.8173.5-2.9114L158 D166L158-R162 WeakPolarHBondContact O-CB 3.3Å; L158-R162 VanDerWaalsContact O-CG 3.24Å; L158-R162 WeakPolarHBondContact O-CG 3.22Å; L158-R162 PolarHBondContact O-N 2.88Å; L158-R162 PolarHBondContact O-NE 3.32Å; R162-D166 PolarHBondContact O-N 2.8Å
163K47Very low42.7Very low83 Ų83105 Ų10536%0.36156%0.562SS.*Hα-helixtrans-83.5-15.7179.7-71.8176.7-179.4172.70114.2F146 L161 M167F146-K163 HydrophobicContact CD2-CD 3.97Å; F146-K163 HydrophobicContact CE1-CD 4.34Å; F146-K163 HydrophobicContact CE2-CB 4.38Å; F146-K163 HydrophobicContact CE2-CD 3.44Å; F146-K163 VanDerWaalsContact CE2-CD 3.44Å; F146-K163 HydrophobicContact CZ-CB 4.35Å; F146-K163 HydrophobicContact CZ-CD 3.67Å; F146-K163 PolarHBondContact O-NZ 3.05Å; L161-K163 VanDerWaalsContact C-N 3.27Å; L161-K163 PolarHBondContact O-N 3.1Å; K163-M167 WeakPolarHBondContact O-CG 3.34Å; K163-M167 PolarHBondContact O-N 2.98Å
164L42.9Very low42Very low108 Ų108111.5 Ų111.557%0.56558%0.584SS**Hα-helixtrans-73.9-35.5173.3-86.3161.7000112.1L161 R168L161-L164 PolarHBondContact O-N 2.75Å; L161-L164 VanDerWaalsContact O-N 3.11Å; L164-R168 WeakPolarHBondContact O-CB 3.35Å; L164-R168 PolarHBondContact O-N 3.13Å
165D42Very low41.7Very low115 Ų115108.3 Ų108.362%0.61558%0.579SS**Hα-helixtrans-74-41.6175-68.4-35.7000111.8M167 R168 S169D165-M167 VanDerWaalsContact C-N 3.27Å; D165-M167 PolarHBondContact O-N 2.82Å; D165-R168 PolarHBondContact O-N 3.16Å; D165-S169 PolarHBondContact O-N 2.87Å
166D47Very low41Very low125 Ų125117.5 Ų117.567%0.66861%0.611SS**Hα-helixtrans-62.5-30.2177.6-80.7-22.5000113.6R162R162-D166 PolarHBondContact O-N 2.8Å
167M38.9Very low40.6Very low171 Ų171121.1 Ų121.184%0.84263%0.626SS**THydrogen-bonded Turntrans-84.9-11.9175.1-72.9-68.2-68.800113.6K163 D165K163-M167 WeakPolarHBondContact O-CG 3.34Å; K163-M167 PolarHBondContact O-N 2.98Å; D165-M167 VanDerWaalsContact C-N 3.27Å; D165-M167 PolarHBondContact O-N 2.82Å
168R40.8Very low39.9Very low216 Ų216124.8 Ų124.882%0.81564%0.643SS**THydrogen-bonded Turntrans-100.2-2-178-156.7170.3-169.9168.92.6113.4L164 D165 P170L164-R168 WeakPolarHBondContact O-CB 3.35Å; L164-R168 PolarHBondContact O-N 3.13Å; D165-R168 PolarHBondContact O-N 3.16Å; R168-P170 WeakPolarHBondContact O-CD 3.31Å
169S33.3Very low39.5Very low82 Ų82130.7 Ų130.757%0.57366%0.66SS**  trans-103.8105.6177.2-175.80000112.1D165 K171D165-S169 PolarHBondContact O-N 2.87Å; S169-K171 PolarHBondContact O-N 2.89Å
170P38.3Very low38.9Very low122 Ų122134.5 Ų134.579%0.79269%0.687SS**  trans-69.8122.6170.9-13.429000110R168 A172R168-P170 WeakPolarHBondContact O-CD 3.31Å; P170-A172 PolarHBondContact O-N 3.36Å
171K40.3Very low38.1Very low206 Ų206138.4 Ų138.490%0.89671%0.714SS**  trans-62.4101.3179.7-71.6174.4178.1172.50112.2S169S169-K171 PolarHBondContact O-N 2.89Å
172A32.3Very low37.4Very low91 Ų91141 Ų14175%0.75273%0.729SS**  trans27.1101.4153.600000119P170 K174P170-A172 PolarHBondContact O-N 3.36Å; A172-K174 PolarHBondContact O-N 2.79Å
173S37.8Very low36.7Very low126 Ų126143.5 Ų143.588%0.88174%0.744SS**  trans-85.496.3153.343.50000110.6A175S173-A175 PolarHBondContact O-N 2.86Å
174K33.4Very low35.9Very low210 Ų210144.3 Ų144.391%0.91376%0.76SS**  trans-82.191.7-177.4-173.8177.9-174.8174.10111.7A172A172-K174 PolarHBondContact O-N 2.79Å
175A37Very low35.3Very low88 Ų88146.4 Ų146.473%0.72777%0.767SS**  trans-155.2124.9171.800000114.3S173S173-A175 PolarHBondContact O-N 2.86Å
176R33.9Very low34.8Very low231 Ų231147 Ų14787%0.87277%0.77SS**  trans47.3106.3153.9-69.1-172.6155.7155.4-7.9118.3
177L36.2Very low34.1Very low136 Ų136147.1 Ų147.171%0.71278%0.775SS**  100.7137.171.6-90.9175.1000111.2
178D34.3Very low33.7Very low118 Ų118145.6 Ų145.663%0.63177%0.771SS**  trans86.7103151-59.5-18.4000121.9
179Y32.9Very low33.4Very low219 Ų219145.7 Ų145.786%0.85977%0.771SS**  trans54.2110.6150.1-58.4-82000122.1
180S29.9Very low33.3Very low113 Ų113149.4 Ų149.479%0.7978%0.783SS**  171.2141.599.1-166.50000111.4
181P31.2Very low33Very low102 Ų102151 Ų15166%0.66279%0.785SS**  trans-83.1172.2177.835.3-36.1000113.3
182N31.3Very low32.6Very low153 Ų153149.3 Ų149.382%0.81878%0.777SS**  trans90.578.7171.1-48.6-25.3000117.4
183F30.2Very low32.4Very low198 Ų198150 Ų15087%0.86878%0.775SS**  trans-151.3108.8131.2-147.4-96.1000111
184S29.4Very low32Very low101 Ų101154.5 Ų154.571%0.70678%0.775SS**  trans-92.2129.4169.652.30000109.4
185E31.9Very low32.1Very low151 Ų151152.2 Ų152.271%0.70677%0.767SS**  trans-177.6135.6138.3-105.3169.1-176.400114.9
186N30.4Very low31.7Very low129 Ų129154.5 Ų154.569%0.6977%0.767SS**SBendtrans78.118.3143.6-64-34.1000123.4
187T32.3Very low31.6Very low126 Ų126151.8 Ų151.877%0.77376%0.764SS**SBendtrans-85.6-18.1167.5510000115.5R189T187-R189 PolarHBondContact O-N 3.5Å
188D31.6Very low31.2Very low139 Ų139152.9 Ų152.974%0.74377%0.771SS**THydrogen-bonded Turntrans-94.112.3-164.5-69.9-5.3000116
189R34Very low30.8Very low218 Ų218157.2 Ų157.282%0.82378%0.784SS**THydrogen-bonded Turntrans-98.2-5.2-177.2-89-171175.4-165.90.3116.8T187T187-R189 PolarHBondContact O-N 3.5Å
190L31.2Very low30.6Very low160 Ų160151.7 Ų151.784%0.83878%0.777SS**SBendtrans-104-7.9-179-81.6167.6000115.7
191L32.3Very low30.6Very low156 Ų156151.9 Ų151.982%0.81778%0.779SS**SBendtrans-95.53.7178.4-107.479.4000115.3
192K31.5Very low30.3Very low171 Ų171155.2 Ų155.274%0.74379%0.79SS**SBendtrans-112.29.3-169.2-145.7155.5-172.7169.10116.4
193C28.2Very low30.1Very low105 Ų105155.1 Ų155.171%0.70979%0.789SS**SBendtrans-107.3-3.4177.9-650000115.1
194Y29.8Very low30Very low221 Ų221153.6 Ų153.687%0.86779%0.789SS**SBendtrans-109.88.4-176.4-91.1-79.4000115.4
195Q33.6Very low29.8Very low162 Ų162156 Ų15676%0.75779%0.789SS**SBendtrans-108.80.5-177.7-71.5-177.9-15.700114.9
196N29.4Very low29.6Very low136 Ų136156.8 Ų156.873%0.72780%0.796SS**SBendtrans-114.37.7-171.1-80.2-0.6000116.3
197H31.1Very low29.5Very low173 Ų173161 Ų16180%0.80180%0.803SS**SBendtrans-134.160.8175.3-66-64.9000112.2
198N27.8Very low29.3Very low160 Ų160160.5 Ų160.586%0.85680%0.801SS**  trans-155.567.8167.3-95.7-33.9000110.6
199K27.5Very low29.1Very low208 Ų208159.6 Ų159.690%0.90480%0.804SS**  trans-150.568171.5-92.8-162.1175.2-174.50112
200S28.5Very low29Very low104 Ų104157 Ų15773%0.72781%0.807SS**SBendtrans-178.795.7153.452.60000106.7
201S28.4Very low28.9Very low117 Ų117153 Ų15382%0.81881%0.805SS**  87.510798-62.90000111.5N203S201-N203 PolarHBondContact O-N 3.1Å
202L26.5Very low28.6Very low171 Ų171153.7 Ų153.790%0.89581%0.809SS**  trans-52.3127.4164.8-67.8152.3000109.3
203N26.4Very low28.6Very low151 Ų151149.4 Ų149.481%0.80781%0.806SS**  trans-146.9127150.4-117.4-5.6000109.9S201 E205S201-N203 PolarHBondContact O-N 3.1Å; N203-E205 PolarHBondContact O-N 2.97Å
204I27.2Very low28.5Very low166 Ų166150.2 Ų150.285%0.85181%0.808SS**  trans-90.993.6178.9-63165.6000106.3
205E26.2Very low28.5Very low151 Ų151146.8 Ų146.871%0.70680%0.804SS**  trans-135.7149.1167.6-72.7-161.9158.400112.6N203N203-E205 PolarHBondContact O-N 2.97Å
206I28Very low28.3Very low169 Ų169145.2 Ų145.287%0.86780%0.801SS**  trans-85.7123.3-169.4-63.5150.3000108.5
207W28.1Very low28.3Very low218 Ų218146.3 Ų146.383%0.82681%0.806SS**  trans-126.6128.8177-77.774.7000111.8
208P27.7Very low28.3Very low114 Ų114143 Ų14374%0.7480%0.8SS**  trans-81157.1178.634.1-34.9000111.8
209C27.2Very low28.5Very low120 Ų120143.1 Ų143.181%0.81180%0.8SS**  trans-76.1124.2163.4-61.70000109.4
210D32.2Very low28.4Very low163 Ų163139.1 Ų139.187%0.87279%0.792SS**  trans168.3149.3132-85.7-17.9000111.7
211G28.8Very low28.6Very low78 Ų78145.1 Ų145.180%0.80480%0.801SS**  trans89.8125.6148.700000119.3
212D27.3Very low28.5Very low169 Ų169146.3 Ų146.390%0.90480%0.798SS**  trans-51.1167.6173.6-75.1-57.4000118.1
213A29.5Very low28.8Very low82 Ų82144.1 Ų144.168%0.67879%0.792SS**  trans107.792.2148.700000119.7
214T28Very low29.1Very low122 Ų122145.3 Ų145.375%0.74879%0.792SS**  54.3124.4127.258.10000122.9
215L28Very low29.2Very low148 Ų148141 Ų14178%0.77578%0.781SS**  trans86.2120.5136.9-70.2165.2000121.6
216N29.9Very low29.4Very low130 Ų130145 Ų14570%0.69579%0.791SS**  trans88.392.5136.8-63.2-19000122.8
217N29Very low29.4Very low159 Ų159143.1 Ų143.185%0.8578%0.783SS**  71.7159.6118.1-97.56.9000122
218P31.9Very low29.6Very low102 Ų102140.2 Ų140.266%0.66278%0.783SS**  trans-132.6167.1-138.543.7-28.6000116.6
219L31.4Very low29.5Very low164 Ų164139.4 Ų139.486%0.85978%0.776SS**  trans-147.9115.2157-69.4178.3000107.7
220V26.9Very low29.8Very low123 Ų123140 Ų14075%0.74578%0.776SS**  64.4107.281.5178.60000113.8
221Y30.8Very low29.5Very low231 Ų231143.9 Ų143.991%0.90678%0.779SS**  trans-155.9144.6134.2-112.9-77.4000109.8
222D26.6Very low29.6Very low141 Ų141145.8 Ų145.875%0.75478%0.779SS**  trans-139.4138.8-170.7-174.610.9000109
223V34.3Very low29.7Very low126 Ų126145.8 Ų145.876%0.76477%0.774SS**  trans-152100.2169-173.70000109.7
224E31.8Very low29.6Very low176 Ų176149.7 Ų149.782%0.82278%0.783SS**  19.7157125.4-58.4-176.7170.700120.6
225A29.1Very low29.8Very low74 Ų74149.1 Ų149.161%0.61278%0.782SS**  cis179.3136.1-25.400000106
226Y29.8Very low30Very low236 Ų236153.8 Ų153.893%0.92579%0.789SS**  trans-155.7107.6157.5-97.8-69.5000110
227D27.8Very low30.2Very low129 Ų129152.6 Ų152.669%0.6979%0.787SS**  trans-118.2141.5165.7179.922.8000108.2T229D227-T229 PolarHBondContact OD1-N 3.45Å
228L32.6Very low30.3Very low157 Ų157150.8 Ų150.882%0.82278%0.777SS**  trans-147.976.6173.5-106.1168.3000109.4
229T26.9Very low30.2Very low98 Ų98152.4 Ų152.460%0.60178%0.78SS**  trans-65.5131.4162.6480000110.5D227D227-T229 PolarHBondContact OD1-N 3.45Å
230T33.5Very low30.2Very low133 Ų133151.8 Ų151.882%0.81678%0.777SS**  168.1124.7124.135.90000114.6
231R26.3Very low30.6Very low244 Ų244153.6 Ų153.692%0.92178%0.781SS**  59.6102129.7-165-175.6-167172.53.8120.3
232S30.9Very low30.4Very low117 Ų117153.7 Ų153.782%0.81878%0.78SS**  -155.6147.8127.6-163.70000111.8
233Q27.8Very low30.6Very low170 Ų170151.8 Ų151.879%0.79478%0.784SS**  trans-86.8153.7166.4-62.5169.6-90.300109.3
234D28Very low30.3Very low163 Ų163153.2 Ų153.287%0.87279%0.787SS**  trans-173.7132.9133.3-98.7-22.6000112.3
235P33Very low30.4Very low111 Ų111150.1 Ų150.172%0.72179%0.785SS**  trans-122.8111.4174.436.5-22.6000114.2
236W30.7Very low30.5Very low245 Ų245156.3 Ų156.393%0.92880%0.798SS**  trans-163.5152.9166.2-100.32.5000107.8
237T35Very low30.6Very low105 Ų105150.9 Ų150.964%0.64479%0.792SS**  cis-157.3139.223.223.30000112
238N31.3Very low30.7Very low121 Ų121156.5 Ų156.565%0.64780%0.803SS**  44.3149.2119.9-59.2-35000121.3
239N30Very low30.5Very low136 Ų136156.8 Ų156.873%0.72781%0.805SS**  cis-169.6-166.4-4.5-117.1-37.1000109.5
240I31.5Very low30.7Very low152 Ų152160 Ų16078%0.77982%0.817SS**  trans93.5117.7165.6-58.9168.5000113.3
241L34Very low30.5Very low161 Ų161160.3 Ų160.384%0.84381%0.813SS**  cis-149.9163.25-108.6165000112.7
242R26.9Very low30.9Very low233 Ų233153.7 Ų153.788%0.87980%0.802SS**  trans-76.5152.1179.4-66.1168.8165.9159.3-7113.7
243A31.5Very low31.1Very low101 Ų101153.9 Ų153.984%0.83580%0.8SS**  -167.3119.6126.400000111.9
244D27.8Very low31.1Very low155 Ų155153 Ų15383%0.82980%0.8SS**  trans-72.3146.4168.5-68.4-74.1000111.8
245S34.1Very low31.2Very low112 Ų112152.5 Ų152.578%0.78380%0.798SS**  170.4119.4113.347.30000115.7
246K32Very low31.3Very low204 Ų204152.1 Ų152.189%0.88780%0.795SS**  trans57137.5151.7-71.7177.7177.3173.40121.1
247P30.6Very low31.3Very low121 Ų121146.6 Ų146.679%0.78679%0.791SS**  trans-83.2147.2-179.835-35000112.6
248R31.4Very low31.1Very low248 Ų248151.7 Ų151.794%0.93680%0.798SS**  trans-125.9123.3154.2-89.2-169.9172-167.4-1.5110.9L250R248-L250 PolarHBondContact O-N 3.36Å
249L26.7Very low30.9Very low162 Ų162148.8 Ų148.885%0.84880%0.797SS**  trans-61.8116.2176.1-65.3156.2000110.7
250L31Very low30.9Very low165 Ų165149.5 Ų149.586%0.86480%0.799SS**  trans-142.5120149.6-75.5-178.5000107.7R248R248-L250 PolarHBondContact O-N 3.36Å
251L30Very low30.8Very low140 Ų140148.2 Ų148.273%0.73379%0.788SS**PPolyproline II helixtrans-70.2137.1176.3-76.779.3000109.6L254L251-L254 HydrophobicContact CD2-CD1 4.27Å
252P34.5Very low30.5Very low106 Ų106149.1 Ų149.169%0.68879%0.787SS**PPolyproline II helixtrans-68146.4149.632.3-31.4000108.6L254P252-L254 PolarHBondContact O-N 2.66Å
253P35.1Very low30.8Very low120 Ų120141.8 Ų141.878%0.77978%0.777SS**PPolyproline II helixtrans-62.8138.3-179.326.3-33.8000111.1D255P253-D255 PolarHBondContact O-N 3.08Å
254L29.1Very low30.9Very low151 Ų151143.7 Ų143.779%0.79177%0.769SS**  trans-69.1110.1171-81.478.1000109.3L251 P252L251-L254 HydrophobicContact CD2-CD1 4.27Å; P252-L254 PolarHBondContact O-N 2.66Å
255D30.1Very low31.1Very low154 Ų154144.5 Ų144.582%0.82477%0.765SS**PPolyproline II helixtrans-78.6134.9156.8-86.9-35.2000109.4P253P253-D255 PolarHBondContact O-N 3.08Å
256P33.9Very low30.9Very low103 Ų103146.7 Ų146.767%0.66976%0.757SS**PPolyproline II helixtrans-69152.8179.228.8-34.6000111.6R258P256-R258 PolarHBondContact O-N 2.88Å; P256-R258 VanDerWaalsContact O-N 3.11Å
257P30.5Very low31.2Very low129 Ų129140.3 Ų140.384%0.83873%0.733SS**PPolyproline II helixtrans-64.2116.8-175.826.8-34.2000110.5G259P257-G259 VanDerWaalsContact C-N 3.31Å; P257-G259 PolarHBondContact O-N 3.05Å
258R30.3Very low31.5Very low212 Ų212137.7 Ų137.780%0.872%0.717SS**  trans-69.787.6173.9-87-173.8168.7-176.90.2110.6P256 I260P256-R258 PolarHBondContact O-N 2.88Å; P256-R258 VanDerWaalsContact O-N 3.11Å; R258-I260 PolarHBondContact O-N 3.03Å
259G28.8Very low31.8Very low60 Ų60133.3 Ų133.362%0.61970%0.704SS**  trans-58.4123162.500000110.7P257 K261P257-G259 VanDerWaalsContact C-N 3.31Å; P257-G259 PolarHBondContact O-N 3.05Å; G259-K261 PolarHBondContact O-N 3.41Å
260I28.4Very low32.5Very low151 Ų151131.6 Ų131.677%0.77469%0.692SS**  trans3583146.5-45.8177.1000114.6R258 H262R258-I260 PolarHBondContact O-N 3.03Å; I260-H262 VanDerWaalsContact C-N 3.34Å; I260-H262 PolarHBondContact O-N 2.85Å
261K29.6Very low33Very low124 Ų124131.2 Ų131.254%0.53968%0.679SS.*  trans-71.283.7171.3-81.7177.9135.2-155.10111.6G259 A263 E264G259-K261 PolarHBondContact O-N 3.41Å; K261-A263 PolarHBondContact O-N 2.56Å; K261-E264 IonicContact NZ-OE1 2.71Å; K261-E264 PolarHBondContact NZ-OE1 3.43Å
262H28.5Very low33.5Very low180 Ų180127 Ų12783%0.83366%0.657SS**THydrogen-bonded Turntrans-75.925.4171-120.1-79.8000113.7I260I260-H262 VanDerWaalsContact C-N 3.34Å; I260-H262 PolarHBondContact O-N 2.85Å
263A33Very low33.8Very low80 Ų80127.6 Ų127.666%0.66165%0.65SS**THydrogen-bonded Turntrans-125.1-0.3-161.900000115.7K261 F265K261-A263 PolarHBondContact O-N 2.56Å; A263-F265 PolarHBondContact O-N 2.88Å; A263-F265 VanDerWaalsContact O-N 3.15Å
264E32.6Very low34.1Very low141 Ų141125.2 Ų125.266%0.65963%0.634SS**THydrogen-bonded Turntrans-85.127.3-179.5-58.9-167.3174.300113.2K261K261-E264 IonicContact NZ-OE1 2.71Å; K261-E264 PolarHBondContact NZ-OE1 3.43Å
265F32.8Very low34.8Very low172 Ų172122.4 Ų122.475%0.75462%0.617SS**THydrogen-bonded Turntrans-102-5.1-172.1-141.5-90.7000115.1A263A263-F265 PolarHBondContact O-N 2.88Å; A263-F265 VanDerWaalsContact O-N 3.15Å
266Y29Very low35.3Very low158 Ų158120 Ų12062%0.6260%0.603SS**SBendtrans-141.8120177-74.1-79.9000111.4
267N39.1Very low35.6Very low70 Ų70122.3 Ų122.337%0.37461%0.605SS.*  154.668.8130-158.5-8.7000111.6K269 E270N267-K269 PolarHBondContact O-N 3.47Å; N267-K269 WeakPolarHBondContact OD1-CB 3.4Å; N267-K269 PolarHBondContact OD1-N 2.85Å; N267-E270 HydrophobicContact CB-CB 4.37Å; N267-E270 WeakPolarHBondContact ND2-CG 3.2Å; N267-E270 PolarHBondContact ND2-OE2 3.35Å; N267-E270 PolarHBondContact O-N 3.42Å; N267-E270 PolarHBondContact OD1-N 2.69Å
268C37.2Very low36.1Very low66 Ų66124.8 Ų124.845%0.44660%0.603SS.*Hα-helixtrans-62-25.7175.1-60.50000112.5R271 L272 E378C268-R271 PolarHBondContact O-N 3.23Å; C268-L272 PolarHBondContact O-N 3.37Å; C268-E378 VanDerWaalsContact CB-OE1 3.26Å; C268-E378 WeakPolarHBondContact CB-OE1 3.22Å; C268-E378 PolarHBondContact SG-OE1 2.84Å
269K36.7Very low36.2Very low156 Ų156119.9 Ų119.968%0.67860%0.597SS**Hα-helixtrans-63.4-42.8177.9-174.5-179.8-179.1176.60112.5N267 Q273N267-K269 PolarHBondContact O-N 3.47Å; N267-K269 WeakPolarHBondContact OD1-CB 3.4Å; N267-K269 PolarHBondContact OD1-N 2.85Å; K269-Q273 PolarHBondContact O-N 2.8Å
270E42.8Very low36.4Very low126 Ų126123.2 Ų123.259%0.58961%0.605SS**Hα-helixtrans-67.8-32.4175.6-89.6174.716900113.2N267 Q273 T274N267-E270 HydrophobicContact CB-CB 4.37Å; N267-E270 WeakPolarHBondContact ND2-CG 3.2Å; N267-E270 PolarHBondContact ND2-OE2 3.35Å; N267-E270 PolarHBondContact O-N 3.42Å; N267-E270 PolarHBondContact OD1-N 2.69Å; E270-Q273 PolarHBondContact O-N 3.19Å; E270-T274 PolarHBondContact O-N 3.43Å; E270-T274 PolarHBondContact O-OG1 3.45Å
271R41.9Very low36.5Very low156 Ų156121.9 Ų121.959%0.58961%0.606SS**Hα-helixtrans-74.3-38-178.9-141.6-175.186.9-153.31113C268 Q273 T274 E275C268-R271 PolarHBondContact O-N 3.23Å; R271-Q273 VanDerWaalsContact C-N 3.26Å; R271-Q273 PolarHBondContact O-N 3.16Å; R271-T274 WeakPolarHBondContact CA-OG1 3.49Å; R271-T274 PolarHBondContact O-N 3.2Å; R271-T274 PolarHBondContact O-OG1 3.33Å; R271-T274 VanDerWaalsContact O-OG1 3.12Å; R271-E275 IonicContact CZ-OE1 2.86Å; R271-E275 IonicContact NE-OE1 3.77Å; R271-E275 PolarHBondContact NE-OE1 3.21Å; R271-E275 VanDerWaalsContact NE-OE1 3.09Å; R271-E275 IonicContact NH2-OE1 2.75Å; R271-E275 PolarHBondContact NH2-OE1 2.98Å; R271-E275 VanDerWaalsContact NH2-OE1 3.16Å; R271-E275 WeakPolarHBondContact O-CG 3.36Å; R271-E275 PolarHBondContact O-N 2.99Å
272L39.5Very low36.5Very low51 Ų51119.2 Ų119.227%0.26761%0.614SS.*Hα-helixtrans-66-31172.2-70.1172.7000112C268 E275 L276 E382 A385C268-L272 PolarHBondContact O-N 3.37Å; L272-E275 PolarHBondContact O-N 3.5Å; L272-L276 WeakPolarHBondContact O-CG 3.34Å; L272-L276 PolarHBondContact O-N 3.15Å; L272-E382 HydrophobicContact CD1-CG 4.41Å; L272-A385 HydrophobicContact CD1-CB 4.35Å
273Q40.3Very low36.6Very low119 Ų119122.3 Ų122.356%0.55662%0.618SS**Hα-helixtrans-68.9-35176.1-138.5163-4.200112.2K269 E270 R271 E277K269-Q273 PolarHBondContact O-N 2.8Å; E270-Q273 PolarHBondContact O-N 3.19Å; R271-Q273 VanDerWaalsContact C-N 3.26Å; R271-Q273 PolarHBondContact O-N 3.16Å; Q273-E277 PolarHBondContact O-N 3.46Å
274T41.8Very low36.5Very low70 Ų70127.5 Ų127.543%0.42963%0.626SS.*Hα-helixtrans-76.2-31.9172.821.80000113.3E270 R271 L276 E277 F278E270-T274 PolarHBondContact O-N 3.43Å; E270-T274 PolarHBondContact O-OG1 3.45Å; R271-T274 WeakPolarHBondContact CA-OG1 3.49Å; R271-T274 PolarHBondContact O-N 3.2Å; R271-T274 PolarHBondContact O-OG1 3.33Å; R271-T274 VanDerWaalsContact O-OG1 3.12Å; T274-L276 VanDerWaalsContact C-N 3.31Å; T274-E277 PolarHBondContact O-N 2.91Å; T274-F278 PolarHBondContact O-N 2.92Å
275E43.9Very low36.5Very low92 Ų92128.1 Ų128.143%0.4363%0.634SS.*Hα-helixtrans-69-28.7172.8-71.2172.1-160.700111.9R271 L272 T279R271-E275 IonicContact CZ-OE1 2.86Å; R271-E275 IonicContact NE-OE1 3.77Å; R271-E275 PolarHBondContact NE-OE1 3.21Å; R271-E275 VanDerWaalsContact NE-OE1 3.09Å; R271-E275 IonicContact NH2-OE1 2.75Å; R271-E275 PolarHBondContact NH2-OE1 2.98Å; R271-E275 VanDerWaalsContact NH2-OE1 3.16Å; R271-E275 WeakPolarHBondContact O-CG 3.36Å; R271-E275 PolarHBondContact O-N 2.99Å; L272-E275 PolarHBondContact O-N 3.5Å; E275-T279 PolarHBondContact O-OG1 3.36Å
276L41.5Very low36.3Very low103 Ų103126.8 Ų126.854%0.53963%0.634SS.*Hα-helixtrans-70.2-35.5171-80.5164.6000113.6L272 T274 F278L272-L276 WeakPolarHBondContact O-CG 3.34Å; L272-L276 PolarHBondContact O-N 3.15Å; T274-L276 VanDerWaalsContact C-N 3.31Å; L276-F278 VanDerWaalsContact C-N 3.35Å
277E40.1Very low36.4Very low152 Ų152128.5 Ų128.571%0.7165%0.648SS**Hα-helixtrans-76.8-18.4178.7-72.5-174.4160.100113.8Q273 T274Q273-E277 PolarHBondContact O-N 3.46Å; T274-E277 PolarHBondContact O-N 2.91Å
278F39.7Very low36.1Very low182 Ų182130.8 Ų130.880%0.79867%0.669SS**THydrogen-bonded Turntrans-974-176.8-94.4-89.5000115.7T274 L276T274-F278 PolarHBondContact O-N 2.92Å; L276-F278 VanDerWaalsContact C-N 3.35Å
279T33.7Very low35.8Very low108 Ų108130.9 Ų130.966%0.66368%0.681SS**  trans-113.360.2-177.9-45.60000112.6E275E275-T279 PolarHBondContact O-OG1 3.36Å
280V31.7Very low35.5Very low130 Ų130130.6 Ų130.679%0.78868%0.682SS**  trans-126.295.1168.9-176.90000110.2
281P31.5Very low34.9Very low123 Ų123133.4 Ų133.480%0.79969%0.688SS**  trans-88112.8176.5-0.119.1000111.5
282G29.5Very low34.2Very low68 Ų68131.3 Ų131.370%0.70170%0.696SS**  trans92.2114.6146.700000118.7
283R31.3Very low33.4Very low245 Ų245136.9 Ų136.993%0.92573%0.725SS**  -128.4127.8119.4-71.8-165.5178.2-168.2-0.4108.7
284K30.3Very low32.7Very low190 Ų190136.3 Ų136.383%0.82673%0.734SS**  trans-80.6146.4159.1-73179.7174.3-179.60107.2
285D32.7Very low31.9Very low154 Ų154139.2 Ų139.282%0.82475%0.751SS**  trans-141.2156.4140-87.1-50000108.5
286N28.6Very low31.1Very low143 Ų143140.8 Ų140.877%0.76577%0.767SS**  trans-87.6155.4-160.2-50-72.2000112.6
287E31.7Very low30.4Very low194 Ų194140.9 Ų140.991%0.90778%0.776SS**  -163.8152122.9-109.8168.6-168.900114.4
288S32Very low30Very low118 Ų118138.6 Ų138.683%0.82578%0.777SS**  trans-45.2161.7-175.849.80000121.4
289G31.3Very low29.4Very low68 Ų68137.2 Ų137.270%0.70178%0.778SS**  trans117.278.4151.800000115.2
290E30.7Very low29.4Very low150 Ų150139 Ų13970%0.70179%0.789SS**  77.5119.491.2-73.3-153.6136.300118
291R29.4Very low29.5Very low186 Ų186141.4 Ų141.470%0.70279%0.788SS**  trans71.6113.4147-64.6-164.7-163.878.618.4123.5
292C27.4Very low29.4Very low112 Ų112143.4 Ų143.476%0.75779%0.791SS**  72.9102.6117.9-59.20000122.4
293L23.5Very low29.6Very low167 Ų167143.9 Ų143.987%0.87480%0.796SS**  31.1129.5123.7-62.5174.9000122.3
294S24.9Very low29.8Very low107 Ų107140.3 Ų140.375%0.74880%0.796SS**  trans98113131.572.50000122.4
295V24.5Very low29.6Very low131 Ų131134.7 Ų134.779%0.79479%0.792SS**  73.4109.7121.2178.10000120.8
296V26.6Very low29.5Very low125 Ų125133.2 Ų133.276%0.75879%0.79SS**  trans88119.8140.8166.20000121.6
297S26.9Very low29.6Very low106 Ų106138.6 Ų138.674%0.74180%0.8SS**  trans50.4154.2149-53.20000120.3
298S31.6Very low29.8Very low103 Ų103136.6 Ų136.672%0.7279%0.794SS**  cis-152.5165.118.2-33.50000111.6
299D28.7Very low29.9Very low154 Ų154136 Ų13682%0.82479%0.787SS**  trans5.6133.2155.1-53.2-54.7000121.3
300V33.1Very low29.9Very low146 Ų146139.1 Ų139.189%0.88580%0.795SS**  -178.9141.7112.6151.20000112.9
301K34Very low30Very low179 Ų179144 Ų14478%0.77881%0.807SS**  trans-37139.1-177.7-73.4168.8172.6170.60121.5
302L29.2Very low30.1Very low165 Ų165138.2 Ų138.286%0.86481%0.806SS**  51.9113127.3-64.7161.7000120.9
303G33.1Very low30.2Very low78 Ų78142.9 Ų142.980%0.80481%0.813SS**  trans-154139.3156.200000110.3
304N35.1Very low30.5Very low170 Ų170146.6 Ų146.691%0.90982%0.816SS**  trans-91.8140.6-165.8-74.1-32.4000115.1
305G26.5Very low30.7Very low72 Ų72150.4 Ų150.474%0.74282%0.819SS**  trans105.5161.6156.900000116.2
306P30.9Very low30.8Very low123 Ų123149.2 Ų149.280%0.79981%0.812SS**  cis-107165.53.938.1-29.7000114.5
307R30.1Very low30.7Very low256 Ų256149.7 Ų149.797%0.96682%0.818SS**  trans-75.9133175.6-67.1175.1176.7167.4-1.7111.2
308I36.3Very low30.7Very low152 Ų152148.6 Ų148.678%0.77981%0.811SS**  trans-120132.7168.3-60.2178.3000107.7
309P33.5Very low30.5Very low106 Ų106149.5 Ų149.569%0.68882%0.817SS**  trans-73.7158-171.229.6-36.3000113.4R311P309-R311 PolarHBondContact O-N 3.42Å
310P31.3Very low30.4Very low134 Ų134149.4 Ų149.487%0.8782%0.815SS**  trans-68.3115.8-177.728.1-34.4000111.3G312P310-G312 PolarHBondContact O-N 3.22Å; P310-G312 VanDerWaalsContact O-N 3.15Å
311R33.6Very low30.2Very low251 Ų251149 Ų14995%0.94781%0.807SS**  trans-79.6100.4-176.5-135.2178.3-173.8173.71.3111.4P309P309-R311 PolarHBondContact O-N 3.42Å
312G31.1Very low29.8Very low66 Ų66146.3 Ų146.368%0.6881%0.81SS**  trans54.7106.7139.200000118.9P310 R314P310-G312 PolarHBondContact O-N 3.22Å; P310-G312 VanDerWaalsContact O-N 3.15Å; G312-R314 PolarHBondContact O-N 3.49Å
313K29.5Very low29.7Very low209 Ų209144 Ų14491%0.90980%0.799SS**  trans-37.8124.3166.1-59.7171.8179.8178.50112.7F315K313-F315 PolarHBondContact O-N 3.04Å
314R29.9Very low29.4Very low245 Ų245145.2 Ų145.293%0.92580%0.795SS**  trans-89.8101.8171.8-126.8-178.3-172.1-160.61.4110.4G312G312-R314 PolarHBondContact O-N 3.49Å
315F28.5Very low29.1Very low187 Ų187144.6 Ų144.682%0.8279%0.792SS**  trans14.999.7162-69.7-89000119.1K313K313-F315 PolarHBondContact O-N 3.04Å
316T27.3Very low29.2Very low106 Ų106148.1 Ų148.165%0.6579%0.792SS**  trans-77.5131.8143.247.20000109.3S318T316-S318 PolarHBondContact O-N 2.93Å
317P24.9Very low29.1Very low135 Ų135152 Ų15288%0.87780%0.796SS**SBendtrans-74.682.1166.431.2-32000108.7
318S26.4Very low29Very low84 Ų84147 Ų14759%0.58778%0.782SS**  trans-148134.1176.8-58.60000108.6T316T316-S318 PolarHBondContact O-N 2.93Å
319S27.7Very low28.7Very low122 Ų122144.6 Ų144.685%0.85377%0.774SS**  trans5469.5176.1630000117.6
320I27.2Very low28.9Very low152 Ų152143.8 Ų143.878%0.77977%0.771SS**  trans-138.694144.7-54.9-179.5000109
321L28.2Very low29Very low137 Ų137141.6 Ų141.672%0.71776%0.755SS**  trans179.372.1137.2-111.6123.5000109.1N323L321-N323 HydrophobicContact CD2-CB 4.13Å; L321-N323 PolarHBondContact O-N 3.15Å
322S26Very low29Very low122 Ų122135.2 Ų135.285%0.85374%0.736SS**  trans-74.269.9160.355.40000109.5
323N27.1Very low29.1Very low118 Ų118138 Ų13863%0.63173%0.731SS**  trans-110.3100164.4-84.4-10.2000108.7L321L321-N323 HydrophobicContact CD2-CB 4.13Å; L321-N323 PolarHBondContact O-N 3.15Å
324S27.2Very low29.4Very low103 Ų103134.3 Ų134.372%0.7272%0.717SS**  trans-53.2149.1153.3410000109.8
325N27.2Very low29.7Very low157 Ų157129.8 Ų129.884%0.8470%0.704SS**  trans7953174.7-47-32.4000117.6
326I29.5Very low30.2Very low145 Ų145124.5 Ų124.574%0.74469%0.69SS**  trans-126120.9147.8-58.1-178.6000108.4K328I326-K328 PolarHBondContact O-N 2.9Å
327K27.7Very low30.6Very low204 Ų204125.3 Ų125.389%0.88769%0.687SS**  trans-66.1111.8178.2-68.4-179.4177.4-178.30109.3
328K28.5Very low31.1Very low153 Ų153124.3 Ų124.367%0.66567%0.666SS**  trans-67.2130.6164.3-72.5-166.9171.4-158.20109I326 E332I326-K328 PolarHBondContact O-N 2.9Å; K328-E332 IonicContact NZ-OE2 3.86Å
329T31.1Very low31.7Very low101 Ų101126 Ų12662%0.6267%0.668SS**  trans-73.7147.9172.146.10000109.5V331 E332T329-V331 PolarHBondContact O-N 3.22Å; T329-E332 PolarHBondContact O-N 2.8Å
330S36.3Very low32.2Very low88 Ų88122.2 Ų122.262%0.61564%0.641SS**THydrogen-bonded Turntrans-59.1-18.3-168.850.10000115.6E332S330-E332 VanDerWaalsContact C-N 3.33Å; S330-E332 PolarHBondContact O-N 3.33Å
331V33.7Very low32.7Very low88 Ų88120 Ų12053%0.53363%0.627SS.*Hα-helixtrans-72.8-18.2-172.7-173.30000113.7T329T329-V331 PolarHBondContact O-N 3.22Å
332E33.9Very low33.2Very low118 Ų118118.2 Ų118.255%0.55162%0.617SS**Hα-helixtrans-85.2-26.2178.7-72-165.3156.900114.3K328 T329 S330K328-E332 IonicContact NZ-OE2 3.86Å; T329-E332 PolarHBondContact O-N 2.8Å; S330-E332 VanDerWaalsContact C-N 3.33Å; S330-E332 PolarHBondContact O-N 3.33Å
333Q34.4Very low33.7Very low124 Ų124115.7 Ų115.758%0.57960%0.6SS**Hα-helixtrans-76.8-41.3-179.2-77.3-179.9-103.300112.1K335 S336 E337Q333-K335 VanDerWaalsContact C-N 3.28Å; Q333-K335 PolarHBondContact O-N 2.67Å; Q333-S336 PolarHBondContact O-N 2.88Å; Q333-S336 VanDerWaalsContact O-N 3.08Å; Q333-S336 PolarHBondContact O-OG 3.32Å; Q333-E337 PolarHBondContact O-N 2.94Å
334E34.8Very low34.1Very low131 Ų131116.5 Ų116.561%0.61260%0.598SS**Hα-helixtrans-58.6-38.2178.2-66.3177.3148.800112.3S336 E337 Y338E334-S336 VanDerWaalsContact C-N 3.32Å; E334-S336 PolarHBondContact O-N 3.47Å; E334-E337 PolarHBondContact O-N 3.13Å; E334-Y338 WeakPolarHBondContact O-CB 3.49Å; E334-Y338 PolarHBondContact O-N 2.97Å; E334-Y338 VanDerWaalsContact O-N 3.14Å
335K37.3Very low34.5Very low151 Ų151118.4 Ų118.466%0.65760%0.595SS**Hα-helixtrans-62.6-35.8176.5-77.8-174.5175.6-178.90113.3Q333 I339Q333-K335 VanDerWaalsContact C-N 3.28Å; Q333-K335 PolarHBondContact O-N 2.67Å; K335-I339 WeakPolarHBondContact O-CD1 3.33Å; K335-I339 VanDerWaalsContact O-CG1 3.32Å; K335-I339 WeakPolarHBondContact O-CG1 3.19Å
336S37.8Very low34.9Very low75 Ų75114.4 Ų114.452%0.52458%0.579SS.*Hα-helixtrans-76.9-35.5179.541.60000113.5Q333 E334 S340Q333-S336 PolarHBondContact O-N 2.88Å; Q333-S336 VanDerWaalsContact O-N 3.08Å; Q333-S336 PolarHBondContact O-OG 3.32Å; E334-S336 VanDerWaalsContact C-N 3.32Å; E334-S336 PolarHBondContact O-N 3.47Å; S336-S340 PolarHBondContact O-N 3.39Å
337E36.6Very low35Very low123 Ų123114.4 Ų114.458%0.57558%0.581SS**Hα-helixtrans-70.3-45.5178.2-74.1179.9138.800111.4Q333 E334 I339 S340 E341Q333-E337 PolarHBondContact O-N 2.94Å; E334-E337 PolarHBondContact O-N 3.13Å; E337-I339 PolarHBondContact O-N 2.97Å; E337-S340 WeakPolarHBondContact O-CA 3.41Å; E337-S340 VanDerWaalsContact O-CB 3.32Å; E337-S340 WeakPolarHBondContact O-CB 3.46Å; E337-S340 PolarHBondContact O-N 2.93Å; E337-S340 PolarHBondContact O-OG 2.87Å; E337-E341 PolarHBondContact O-N 3.19Å; E337-E341 VanDerWaalsContact O-N 3.09Å
338Y34.8Very low35.1Very low114 Ų114108.3 Ų108.345%0.44756%0.564SS.*Hα-helixtrans-59.8-41-179.5-162.8-102.9000113.2E334 S340 E341 I342E334-Y338 WeakPolarHBondContact O-CB 3.49Å; E334-Y338 PolarHBondContact O-N 2.97Å; E334-Y338 VanDerWaalsContact O-N 3.14Å; Y338-S340 VanDerWaalsContact C-N 3.31Å; Y338-S340 PolarHBondContact O-N 3.15Å; Y338-E341 PolarHBondContact O-N 3.33Å; Y338-I342 HydrophobicContact CD1-CD1 3.72Å; Y338-I342 HydrophobicContact CE1-CD1 3.63Å; Y338-I342 WeakPolarHBondContact O-CG1 3.39Å; Y338-I342 PolarHBondContact O-N 3.06Å
339I39.3Very low35Very low121 Ų121105.5 Ų105.562%0.62156%0.563SS**Hα-helixtrans-67.1-34.1175.3-67171.7000111K335 E337 S343K335-I339 WeakPolarHBondContact O-CD1 3.33Å; K335-I339 VanDerWaalsContact O-CG1 3.32Å; K335-I339 WeakPolarHBondContact O-CG1 3.19Å; E337-I339 PolarHBondContact O-N 2.97Å; I339-S343 PolarHBondContact O-N 3.44Å
340S38.3Very low34.9Very low41 Ų41112.6 Ų112.629%0.28758%0.579SS.*Hα-helixtrans-66.5-36.9176.594.20000112.3S336 E337 Y338 S343 K344S336-S340 PolarHBondContact O-N 3.39Å; E337-S340 WeakPolarHBondContact O-CA 3.41Å; E337-S340 VanDerWaalsContact O-CB 3.32Å; E337-S340 WeakPolarHBondContact O-CB 3.46Å; E337-S340 PolarHBondContact O-N 2.93Å; E337-S340 PolarHBondContact O-OG 2.87Å; Y338-S340 VanDerWaalsContact C-N 3.31Å; Y338-S340 PolarHBondContact O-N 3.15Å; S340-S343 PolarHBondContact O-OG 3.21Å; S340-K344 WeakPolarHBondContact O-CG 3.31Å; S340-K344 PolarHBondContact O-N 3.19Å; S340-K344 PolarHBondContact OG-NZ 3.38Å
341E38.2Very low34.6Very low105 Ų105113.6 Ų113.649%0.49158%0.582SS.*Hα-helixtrans-75.3-38.6-178.2-70-179.4139.200112.4E337 Y338 S343 K344 H345E337-E341 PolarHBondContact O-N 3.19Å; E337-E341 VanDerWaalsContact O-N 3.09Å; Y338-E341 PolarHBondContact O-N 3.33Å; E341-S343 VanDerWaalsContact C-N 3.28Å; E341-S343 PolarHBondContact O-N 3.37Å; E341-K344 PolarHBondContact O-N 3.44Å; E341-K344 VanDerWaalsContact O-N 3.11Å; E341-H345 PolarHBondContact O-CD2 3.18Å; E341-H345 VanDerWaalsContact O-CD2 3.27Å; E341-H345 PolarHBondContact O-N 2.87Å
342I36.8Very low34.2Very low100 Ų100120.5 Ų120.551%0.51360%0.598SS.*Hα-helixtrans-57.2-43.1173.5-68.6167.8000111Y338 K344 H345 S346Y338-I342 HydrophobicContact CD1-CD1 3.72Å; Y338-I342 HydrophobicContact CE1-CD1 3.63Å; Y338-I342 WeakPolarHBondContact O-CG1 3.39Å; Y338-I342 PolarHBondContact O-N 3.06Å; I342-K344 VanDerWaalsContact C-N 3.3Å; I342-K344 PolarHBondContact O-N 3.3Å; I342-H345 PolarHBondContact O-N 3.27Å; I342-S346 PolarHBondContact O-N 3.12Å
343S36.2Very low33.9Very low69 Ų69120.7 Ų120.748%0.48360%0.603SS.*Hα-helixtrans-69.7-20.7178.770.90000115.1I339 S340 E341 S346I339-S343 PolarHBondContact O-N 3.44Å; S340-S343 PolarHBondContact O-OG 3.21Å; E341-S343 VanDerWaalsContact C-N 3.28Å; E341-S343 PolarHBondContact O-N 3.37Å; S343-S346 PolarHBondContact O-OG 2.74Å
344K36.9Very low33.6Very low136 Ų136121.7 Ų121.759%0.59161%0.612SS**Hα-helixtrans-82.2-35.4176.9-71.2164.5-171.8160.10111.6S340 E341 I342S340-K344 WeakPolarHBondContact O-CG 3.31Å; S340-K344 PolarHBondContact O-N 3.19Å; S340-K344 PolarHBondContact OG-NZ 3.38Å; E341-K344 PolarHBondContact O-N 3.44Å; E341-K344 VanDerWaalsContact O-N 3.11Å; I342-K344 VanDerWaalsContact C-N 3.3Å; I342-K344 PolarHBondContact O-N 3.3Å
345H35.8Very low33.3Very low143 Ų143125.6 Ų125.666%0.66262%0.623SS**Hα-helixtrans-83.7-20.9-178.5-71-61.9000114.5E341 I342 N347 S348E341-H345 PolarHBondContact O-CD2 3.18Å; E341-H345 VanDerWaalsContact O-CD2 3.27Å; E341-H345 PolarHBondContact O-N 2.87Å; I342-H345 PolarHBondContact O-N 3.27Å; H345-N347 PolarHBondContact O-N 2.86Å; H345-S348 PolarHBondContact O-OG 3.34Å
346S35.1Very low33.3Very low72 Ų72124.8 Ų124.850%0.50362%0.624SS.*THydrogen-bonded Turntrans-71.7-13.1178.760.10000115I342 S343I342-S346 PolarHBondContact O-N 3.12Å; S343-S346 PolarHBondContact O-OG 2.74Å
347N31.4Very low33.1Very low145 Ų145126.1 Ų126.178%0.77563%0.625SS**THydrogen-bonded Turntrans-105.76-172.8-76.2-21000114.6H345H345-N347 PolarHBondContact O-N 2.86Å
348S29.4Very low33.2Very low76 Ų76124.2 Ų124.253%0.53163%0.626SS.*SBendtrans-115.4120.5-178.956.60000113.1H345H345-S348 PolarHBondContact O-OG 3.34Å
349S28.1Very low33.3Very low94 Ų94126.3 Ų126.366%0.65763%0.634SS**  trans67.669.7159.1-167.40000118.2T351S349-T351 PolarHBondContact O-N 3.02Å; S349-T351 PolarHBondContact OG-OG1 2.87Å
350W27.9Very low33.3Very low251 Ų251123.3 Ų123.395%0.95162%0.623SS**  trans-73.861.7156.2-79.275.5000111.6
351T29.5Very low33.3Very low109 Ų109125.2 Ų125.267%0.66963%0.63SS**  trans-143.8111.6169.3510000112S349S349-T351 PolarHBondContact O-N 3.02Å; S349-T351 PolarHBondContact OG-OG1 2.87Å
352R25.3Very low33.6Very low232 Ų232125.4 Ų125.488%0.87563%0.631SS**  trans87.1123.7142.1-149.7164.5-160.3152.45119.1
353N27.7Very low34Very low122 Ų122126 Ų12665%0.65263%0.63SS**  trans71.3110.3157.2-68.419.9000120.3Y355N353-Y355 PolarHBondContact O-N 2.91Å
354D27.9Very low34.4Very low146 Ų146128.5 Ų128.578%0.78164%0.635SS**  42.471.8111.1-48.3-16.8000118.1
355Y29.7Very low35Very low213 Ų213126.5 Ų126.584%0.83563%0.631SS**  trans-170.9113.6135-121.7-101.2000107.3N353 D357N353-Y355 PolarHBondContact O-N 2.91Å; Y355-D357 PolarHBondContact O-N 3.32Å
356I36.1Very low36Very low133 Ų133124.1 Ų124.168%0.68262%0.623SS**  trans-86.999.5175.9-60.8177.5000107.8I361I356-I361 HydrophobicContact CG2-CD1 4.03Å; I356-I361 HydrophobicContact CG2-CG1 3.82Å
357D33.6Very low36.7Very low103 Ų103122.9 Ų122.955%0.55162%0.617SS**  trans-58.3137.9173.5-78.3-32.7000111.3Y355 Y359 S360Y355-D357 PolarHBondContact O-N 3.32Å; D357-Y359 PolarHBondContact O-N 2.92Å; D357-Y359 VanDerWaalsContact O-N 3.11Å; D357-S360 WeakPolarHBondContact O-CB 3.45Å; D357-S360 PolarHBondContact O-N 3.29Å
358S39.3Very low38.1Very low83 Ų83121.4 Ų121.458%0.5860%0.604SS**Hα-helixtrans-54.2-33.317757.50000112.6S360 I361 E362S358-S360 PolarHBondContact O-N 3.34Å; S358-I361 WeakPolarHBondContact O-CB 3.41Å; S358-I361 PolarHBondContact O-N 2.89Å; S358-E362 PolarHBondContact O-N 3.22Å; S358-E362 VanDerWaalsContact O-N 3.11Å
359Y37.2Very low39.5Very low159 Ų159121.5 Ų121.562%0.62460%0.595SS**Hα-helixtrans-61.8-22.7176.8-139.4-101.8000114.2D357D357-Y359 PolarHBondContact O-N 2.92Å; D357-Y359 VanDerWaalsContact O-N 3.11Å
360S39.2Very low41.1Very low57 Ų57121.7 Ų121.740%0.39959%0.588SS.*Hα-helixtrans-84-29.9174.3-63.50000112.4D357 S358 M364D357-S360 WeakPolarHBondContact O-CB 3.45Å; D357-S360 PolarHBondContact O-N 3.29Å; S358-S360 PolarHBondContact O-N 3.34Å; S360-M364 PolarHBondContact O-N 3.31Å
361I38.8Very low42.8Very low82 Ų82114.7 Ų114.742%0.42157%0.568SS.*Hα-helixtrans-70.2-47.7176.6-58.7176.3000109.5I356 S358 K363 M364 D365I356-I361 HydrophobicContact CG2-CD1 4.03Å; I356-I361 HydrophobicContact CG2-CG1 3.82Å; S358-I361 WeakPolarHBondContact O-CB 3.41Å; S358-I361 PolarHBondContact O-N 2.89Å; I361-K363 PolarHBondContact O-N 2.94Å; I361-M364 WeakPolarHBondContact O-CA 3.36Å; I361-M364 PolarHBondContact O-N 2.85Å; I361-D365 PolarHBondContact O-N 3.37Å
362E43.2Very low44.6Very low109 Ų109111.7 Ų111.751%0.50955%0.547SS..Hα-helixtrans-58.5-33.4177.2-69.2175.1-171.600113.4S358 N366S358-E362 PolarHBondContact O-N 3.22Å; S358-E362 VanDerWaalsContact O-N 3.11Å; E362-N366 WeakPolarHBondContact O-CB 3.14Å; E362-N366 PolarHBondContact O-N 3.46Å; E362-N366 VanDerWaalsContact O-N 3.12Å; E362-N366 PolarHBondContact O-ND2 2.94Å
363K45.5Very low46.4Very low113 Ų113105.4 Ų105.449%0.49153%0.526SS..Hα-helixtrans-73.6-34.9173.9-74.7-176-179.9-176.50112.8I361 A367I361-K363 PolarHBondContact O-N 2.94Å; K363-A367 WeakPolarHBondContact O-CB 3.4Å; K363-A367 PolarHBondContact O-N 2.88Å
364M44.4Very low47.9Very low121 Ų121103 Ų10360%0.59651%0.514SS*.Hα-helixtrans-68.5-41.1173.5-77-173.1-11100111.8S360 I361 A367 F368S360-M364 PolarHBondContact O-N 3.31Å; I361-M364 WeakPolarHBondContact O-CA 3.36Å; I361-M364 PolarHBondContact O-N 2.85Å; M364-A367 PolarHBondContact O-N 3.01Å; M364-F368 WeakPolarHBondContact O-CB 3.24Å; M364-F368 PolarHBondContact O-N 3.25Å
365D49.9Very low49.8Very low93 Ų93101 Ų10150%0.49750%0.498SS..Hα-helixtrans-64.8-42.5177-73.2-23.1000111.9I361 F368 F369I361-D365 PolarHBondContact O-N 3.37Å; D365-F368 PolarHBondContact O-N 3.16Å; D365-F369 WeakPolarHBondContact O-CB 3.19Å; D365-F369 PolarHBondContact O-N 3.38Å
366N55.8Low51.5Low94 Ų9491.5 Ų91.550%0.50346%0.461SS..Hα-helixtrans-64.2-42.3173.7-84.4-55.6000112.8E362 F369 L370E362-N366 WeakPolarHBondContact O-CB 3.14Å; E362-N366 PolarHBondContact O-N 3.46Å; E362-N366 VanDerWaalsContact O-N 3.12Å; E362-N366 PolarHBondContact O-ND2 2.94Å; N366-F369 PolarHBondContact O-N 2.93Å; N366-L370 WeakPolarHBondContact O-CB 3.34Å; N366-L370 PolarHBondContact O-N 2.86Å
367A51.2Low52.7Low46 Ų4689.8 Ų89.838%0.3845%0.451SS..Hα-helixtrans-63.7-41.7175.900000111.6K363 M364 L370 I371K363-A367 WeakPolarHBondContact O-CB 3.4Å; K363-A367 PolarHBondContact O-N 2.88Å; M364-A367 PolarHBondContact O-N 3.01Å; A367-L370 PolarHBondContact O-N 3.47Å; A367-I371 WeakPolarHBondContact O-CD1 3.45Å; A367-I371 VanDerWaalsContact O-CG1 3.25Å; A367-I371 WeakPolarHBondContact O-CG1 3.23Å; A367-I371 PolarHBondContact O-N 3.03Å
368F59.4Low54.2Low113 Ų11388 Ų8850%0.49644%0.439SS..Hα-helixtrans-62.6-43.7174.2-179.5-100.3000111.8M364 D365 I371 M372M364-F368 WeakPolarHBondContact O-CB 3.24Å; M364-F368 PolarHBondContact O-N 3.25Å; D365-F368 PolarHBondContact O-N 3.16Å; F368-I371 PolarHBondContact O-N 3.03Å; F368-M372 HydrophobicContact CD1-CG 4.12Å; F368-M372 HydrophobicContact CD2-CG 4.46Å; F368-M372 HydrophobicContact CE1-CG 3.69Å; F368-M372 HydrophobicContact CE2-CG 4.06Å; F368-M372 HydrophobicContact CE2-SD 4.44Å; F368-M372 HydrophobicContact CG-CG 4.48Å; F368-M372 HydrophobicContact CZ-CG 3.65Å; F368-M372 HydrophobicContact CZ-SD 4.03Å; F368-M372 WeakPolarHBondContact O-CB 3.45Å; F368-M372 WeakPolarHBondContact O-CG 3.4Å; F368-M372 PolarHBondContact O-N 2.83Å
369F60.6Low55.2Low78 Ų7885.5 Ų85.534%0.34242%0.423SS..Hα-helixtrans-61.6-43.8176.4-171.9-91.8000112.2D365 N366 M372 K373 A553D365-F369 WeakPolarHBondContact O-CB 3.19Å; D365-F369 PolarHBondContact O-N 3.38Å; N366-F369 PolarHBondContact O-N 2.93Å; F369-M372 PolarHBondContact O-N 2.96Å; F369-K373 VanDerWaalsContact O-CB 3.29Å; F369-K373 WeakPolarHBondContact O-CB 3.38Å; F369-K373 PolarHBondContact O-N 3.37Å; F369-A553 HydrophobicContact CE2-CB 4.18Å; F369-A553 HydrophobicContact CZ-CB 3.82Å
370L61Low56.5Low98 Ų9881.1 Ų81.151%0.51341%0.413SS..Hα-helixtrans-62.1-42.7175.1-82.1157.5000112.5N366 A367 N374N366-L370 WeakPolarHBondContact O-CB 3.34Å; N366-L370 PolarHBondContact O-N 2.86Å; A367-L370 PolarHBondContact O-N 3.47Å; L370-N374 PolarHBondContact O-N 3.36Å
371I64Low57.6Low104 Ų10481.7 Ų81.753%0.53342%0.417SS..Hα-helixtrans-64.5-46.5176-69.1164000110.6A367 F368 N374 F375A367-I371 WeakPolarHBondContact O-CD1 3.45Å; A367-I371 VanDerWaalsContact O-CG1 3.25Å; A367-I371 WeakPolarHBondContact O-CG1 3.23Å; A367-I371 PolarHBondContact O-N 3.03Å; F368-I371 PolarHBondContact O-N 3.03Å; I371-N374 PolarHBondContact O-N 2.78Å; I371-F375 WeakPolarHBondContact O-CB 3.29Å; I371-F375 PolarHBondContact O-N 3.42Å
372M66.1Low58.8Low47 Ų4781.2 Ų81.223%0.23241%0.413CS..Hα-helixtrans-63.4-41.4178.2-77.3-66.8-65.600112.3F368 F369 F375 I376F368-M372 HydrophobicContact CD1-CG 4.12Å; F368-M372 HydrophobicContact CD2-CG 4.46Å; F368-M372 HydrophobicContact CE1-CG 3.69Å; F368-M372 HydrophobicContact CE2-CG 4.06Å; F368-M372 HydrophobicContact CE2-SD 4.44Å; F368-M372 HydrophobicContact CG-CG 4.48Å; F368-M372 HydrophobicContact CZ-CG 3.65Å; F368-M372 HydrophobicContact CZ-SD 4.03Å; F368-M372 WeakPolarHBondContact O-CB 3.45Å; F368-M372 WeakPolarHBondContact O-CG 3.4Å; F368-M372 PolarHBondContact O-N 2.83Å; F369-M372 PolarHBondContact O-N 2.96Å; M372-F375 PolarHBondContact O-N 2.9Å; M372-I376 VanDerWaalsContact O-CG1 3.29Å; M372-I376 WeakPolarHBondContact O-CG1 3.35Å; M372-I376 PolarHBondContact O-N 2.83Å
373K64.4Low59.7Low99 Ų9977.5 Ų77.543%0.4340%0.399SS..Hα-helixtrans-60.5-51.1175.4179.2172.5175.1168.70111.2F369 F375 I376 E377F369-K373 VanDerWaalsContact O-CB 3.29Å; F369-K373 WeakPolarHBondContact O-CB 3.38Å; F369-K373 PolarHBondContact O-N 3.37Å; K373-F375 VanDerWaalsContact C-N 3.3Å; K373-F375 PolarHBondContact O-N 3.05Å; K373-I376 PolarHBondContact O-N 3.43Å; K373-E377 WeakPolarHBondContact CE-OE1 3.39Å; K373-E377 IonicContact NZ-OE1 3.93Å; K373-E377 WeakPolarHBondContact O-CG 3.27Å; K373-E377 PolarHBondContact O-N 3.43Å
374N59.2Low60.7Low73 Ų7378.4 Ų78.439%0.3940%0.403SS..Hα-helixtrans-58.6-41.8177.1-74.5-4.8000111.9L370 I371 I376 E377 E378L370-N374 PolarHBondContact O-N 3.36Å; I371-N374 PolarHBondContact O-N 2.78Å; N374-I376 PolarHBondContact O-N 3.02Å; N374-E377 PolarHBondContact O-N 3.36Å; N374-E378 WeakPolarHBondContact O-CB 3.43Å; N374-E378 PolarHBondContact O-N 2.89Å
375F67.6Low61.3Low104 Ų10474 Ų7446%0.45639%0.386SS..Hα-helixtrans-64.6-38.6178.5-172.7-96.2000112.7I371 M372 K373 A379I371-F375 WeakPolarHBondContact O-CB 3.29Å; I371-F375 PolarHBondContact O-N 3.42Å; M372-F375 PolarHBondContact O-N 2.9Å; K373-F375 VanDerWaalsContact C-N 3.3Å; K373-F375 PolarHBondContact O-N 3.05Å; F375-A379 WeakPolarHBondContact O-CB 3.18Å; F375-A379 PolarHBondContact O-N 2.97Å
376I65.9Low61.9Low12 Ų1276.6 Ų76.66%0.06239%0.389CS..Hα-helixtrans-69.6-43.3175.2-65.6164.3000110.7M372 K373 N374 E378 A379 V380 L546 Y549M372-I376 VanDerWaalsContact O-CG1 3.29Å; M372-I376 WeakPolarHBondContact O-CG1 3.35Å; M372-I376 PolarHBondContact O-N 2.83Å; K373-I376 PolarHBondContact O-N 3.43Å; N374-I376 PolarHBondContact O-N 3.02Å; I376-E378 VanDerWaalsContact C-N 3.33Å; I376-E378 PolarHBondContact O-N 2.9Å; I376-A379 PolarHBondContact O-N 3.35Å; I376-V380 HydrophobicContact CG2-CG2 4.31Å; I376-V380 WeakPolarHBondContact O-CB 3.38Å; I376-V380 VanDerWaalsContact O-CG2 3.31Å; I376-V380 WeakPolarHBondContact O-CG2 2.84Å; I376-V380 PolarHBondContact O-N 3.32Å; I376-L546 HydrophobicContact CG2-CD1 4.14Å; I376-Y549 HydrophobicContact CD1-CD2 4.16Å; I376-Y549 HydrophobicContact CD1-CE2 4.15Å
377E59.8Low62.4Low98 Ų9877.9 Ų77.946%0.45839%0.388SS..Hα-helixtrans-61.4-39.2176-73.7-178.4-171.200112.2K373 N374 S381K373-E377 WeakPolarHBondContact CE-OE1 3.39Å; K373-E377 IonicContact NZ-OE1 3.93Å; K373-E377 WeakPolarHBondContact O-CG 3.27Å; K373-E377 PolarHBondContact O-N 3.43Å; N374-E377 PolarHBondContact O-N 3.36Å; E377-S381 VanDerWaalsContact O-CB 3.3Å; E377-S381 WeakPolarHBondContact O-CB 3.21Å; E377-S381 PolarHBondContact O-N 2.86Å; E377-S381 PolarHBondContact O-OG 2.94Å
378E64.6Low62.7Low66 Ų6680 Ų8031%0.30839%0.388SS..Hα-helixtrans-67.2-46.9174.4-171.3167.7-157.100111.5C268 N374 I376 V380 S381 E382C268-E378 VanDerWaalsContact CB-OE1 3.26Å; C268-E378 WeakPolarHBondContact CB-OE1 3.22Å; C268-E378 PolarHBondContact SG-OE1 2.84Å; N374-E378 WeakPolarHBondContact O-CB 3.43Å; N374-E378 PolarHBondContact O-N 2.89Å; I376-E378 VanDerWaalsContact C-N 3.33Å; I376-E378 PolarHBondContact O-N 2.9Å; E378-V380 PolarHBondContact O-N 3.49Å; E378-S381 WeakPolarHBondContact O-CB 3.24Å; E378-S381 PolarHBondContact O-N 3.17Å; E378-E382 PolarHBondContact O-N 3.4Å
379A62.1Low63Low30 Ų3077.1 Ų77.125%0.24838%0.378CS..Hα-helixtrans-62.8-39.2178.400000113.2F375 I376 S383F375-A379 WeakPolarHBondContact O-CB 3.18Å; F375-A379 PolarHBondContact O-N 2.97Å; I376-A379 PolarHBondContact O-N 3.35Å; A379-S383 WeakPolarHBondContact O-CB 3.42Å; A379-S383 PolarHBondContact O-N 2.85Å; A379-S383 PolarHBondContact O-OG 3.08Å
380V63.7Low63.2Low66 Ų6674.5 Ų74.540%0.437%0.369SS..Hα-helixtrans-67-41.7173.7170.90000110.7I376 E378 S383 F384I376-V380 HydrophobicContact CG2-CG2 4.31Å; I376-V380 WeakPolarHBondContact O-CB 3.38Å; I376-V380 VanDerWaalsContact O-CG2 3.31Å; I376-V380 WeakPolarHBondContact O-CG2 2.84Å; I376-V380 PolarHBondContact O-N 3.32Å; E378-V380 PolarHBondContact O-N 3.49Å; V380-S383 PolarHBondContact O-N 3.1Å; V380-F384 WeakPolarHBondContact O-CB 3.2Å; V380-F384 PolarHBondContact O-N 3.31Å
381S62.4Low63.3Low70 Ų7073 Ų7349%0.4936%0.359SS..Hα-helixtrans-62.9-43.2176.7-62.20000112.3E377 E378 F384 A385E377-S381 VanDerWaalsContact O-CB 3.3Å; E377-S381 WeakPolarHBondContact O-CB 3.21Å; E377-S381 PolarHBondContact O-N 2.86Å; E377-S381 PolarHBondContact O-OG 2.94Å; E378-S381 WeakPolarHBondContact O-CB 3.24Å; E378-S381 PolarHBondContact O-N 3.17Å; S381-F384 PolarHBondContact O-N 3.14Å; S381-A385 WeakPolarHBondContact O-CB 3.27Å; S381-A385 PolarHBondContact O-N 3.26Å
382E64.2Low63.1Low71 Ų7172.9 Ų72.933%0.33236%0.359SS..Hα-helixtrans-64.9-43.5175.9-166.9-171.215700111.2L272 E378 F384 A385 R386L272-E382 HydrophobicContact CD1-CG 4.41Å; E378-E382 PolarHBondContact O-N 3.4Å; E382-F384 VanDerWaalsContact C-N 3.35Å; E382-F384 PolarHBondContact O-N 3.3Å; E382-A385 PolarHBondContact O-N 2.52Å; E382-R386 WeakPolarHBondContact O-CB 3.13Å; E382-R386 WeakPolarHBondContact O-CG 3.25Å; E382-R386 PolarHBondContact O-N 3.31Å; E382-R386 IonicContact OE1-CZ 3.53Å; E382-R386 IonicContact OE1-NE 2.7Å; E382-R386 PolarHBondContact OE1-NE 3.03Å; E382-R386 IonicContact OE1-NH2 2.6Å; E382-R386 PolarHBondContact OE1-NH2 3.34Å
383S62.7Low63.1Low32 Ų3277.3 Ų77.322%0.22438%0.377CS..Hα-helixtrans-60.9-43.2177.6-59.40000111.7A379 V380 R386 Y387A379-S383 WeakPolarHBondContact O-CB 3.42Å; A379-S383 PolarHBondContact O-N 2.85Å; A379-S383 PolarHBondContact O-OG 3.08Å; V380-S383 PolarHBondContact O-N 3.1Å; S383-R386 PolarHBondContact O-N 3.18Å; S383-Y387 WeakPolarHBondContact O-CB 3.42Å; S383-Y387 PolarHBondContact O-N 3.26Å
384F65Low62.8Low132 Ų13275.7 Ų75.758%0.57937%0.373SS*.Hα-helixtrans-67.5-37.9176.7-168.1-96.6000112.5V380 S381 E382 Y387 K388V380-F384 WeakPolarHBondContact O-CB 3.2Å; V380-F384 PolarHBondContact O-N 3.31Å; S381-F384 PolarHBondContact O-N 3.14Å; E382-F384 VanDerWaalsContact C-N 3.35Å; E382-F384 PolarHBondContact O-N 3.3Å; F384-Y387 PolarHBondContact O-N 3.18Å; F384-K388 HydrophobicContact CD1-CG 4.49Å; F384-K388 HydrophobicContact CE1-CG 4.11Å; F384-K388 PolarHBondContact O-N 3.15Å
385A57.3Low62.5Low29 Ų2976 Ų7624%0.2438%0.375CS..Hα-helixtrans-63.9-44.2173.600000111.8L272 S381 E382 K388 I389L272-A385 HydrophobicContact CD1-CB 4.35Å; S381-A385 WeakPolarHBondContact O-CB 3.27Å; S381-A385 PolarHBondContact O-N 3.26Å; E382-A385 PolarHBondContact O-N 2.52Å; A385-K388 PolarHBondContact O-N 3.03Å; A385-I389 VanDerWaalsContact O-CG1 3.31Å; A385-I389 WeakPolarHBondContact O-CG1 3.3Å; A385-I389 PolarHBondContact O-N 3.36Å
386R64Low61.6Low146 Ų14677.7 Ų77.755%0.55139%0.388SS*.Hα-helixtrans-60.9-43.6174.6-73.2171.8177.5-101.54.2111.9E382 S383 I389 S390E382-R386 WeakPolarHBondContact O-CB 3.13Å; E382-R386 WeakPolarHBondContact O-CG 3.25Å; E382-R386 PolarHBondContact O-N 3.31Å; E382-R386 IonicContact OE1-CZ 3.53Å; E382-R386 IonicContact OE1-NE 2.7Å; E382-R386 PolarHBondContact OE1-NE 3.03Å; E382-R386 IonicContact OE1-NH2 2.6Å; E382-R386 PolarHBondContact OE1-NH2 3.34Å; S383-R386 PolarHBondContact O-N 3.18Å; R386-I389 PolarHBondContact O-N 3.11Å; R386-S390 WeakPolarHBondContact O-CB 3.49Å; R386-S390 PolarHBondContact O-N 3.18Å
387Y64.7Low60.6Low122 Ų12281.2 Ų81.248%0.47841%0.413SS..Hα-helixtrans-58.6-49.2173.8177.6-93.4000111.7S383 F384 I389 S390 E391S383-Y387 WeakPolarHBondContact O-CB 3.42Å; S383-Y387 PolarHBondContact O-N 3.26Å; F384-Y387 PolarHBondContact O-N 3.18Å; Y387-I389 VanDerWaalsContact C-N 3.33Å; Y387-I389 PolarHBondContact O-N 3.32Å; Y387-S390 WeakPolarHBondContact O-CB 3.47Å; Y387-S390 PolarHBondContact O-N 3.29Å; Y387-S390 VanDerWaalsContact O-N 3.11Å; Y387-E391 WeakPolarHBondContact O-CB 3.17Å; Y387-E391 PolarHBondContact O-N 3.02Å
388K58.9Low59.8Low89 Ų8984.4 Ų84.439%0.38743%0.426SS..Hα-helixtrans-62-36.2177.2-86.7-74.3167.3-155.40113.2F384 A385 E391 L392F384-K388 HydrophobicContact CD1-CG 4.49Å; F384-K388 HydrophobicContact CE1-CG 4.11Å; F384-K388 PolarHBondContact O-N 3.15Å; A385-K388 PolarHBondContact O-N 3.03Å; K388-E391 VanDerWaalsContact CD-OE2 3.3Å; K388-E391 WeakPolarHBondContact CD-OE2 3.44Å; K388-E391 VanDerWaalsContact CE-OE2 3.24Å; K388-E391 WeakPolarHBondContact CE-OE2 3.45Å; K388-E391 VanDerWaalsContact NZ-CD 3.34Å; K388-E391 IonicContact NZ-OE1 3.09Å; K388-E391 PolarHBondContact NZ-OE1 3.17Å; K388-E391 IonicContact NZ-OE2 2.67Å; K388-E391 PolarHBondContact NZ-OE2 3.48Å; K388-L392 WeakPolarHBondContact O-CB 3.37Å; K388-L392 VanDerWaalsContact O-CG 3.28Å; K388-L392 WeakPolarHBondContact O-CG 3.46Å; K388-L392 PolarHBondContact O-N 2.89Å
389I65.8Low58.5Low54 Ų5490.9 Ų90.928%0.27745%0.449SS..Hα-helixtrans-66.8-39.7173.7-69.4164.4000111A385 R386 Y387 L392 K393A385-I389 VanDerWaalsContact O-CG1 3.31Å; A385-I389 WeakPolarHBondContact O-CG1 3.3Å; A385-I389 PolarHBondContact O-N 3.36Å; R386-I389 PolarHBondContact O-N 3.11Å; Y387-I389 VanDerWaalsContact C-N 3.33Å; Y387-I389 PolarHBondContact O-N 3.32Å; I389-L392 PolarHBondContact O-N 2.89Å; I389-K393 HydrophobicContact CG2-CD 4.27Å; I389-K393 WeakPolarHBondContact O-CG 3.42Å; I389-K393 PolarHBondContact O-N 2.96Å
390S62.8Low57Low23 Ų2393.9 Ų93.916%0.16147%0.468CS..Hα-helixtrans-63.4-47.7175.4-165.40000111.5R386 Y387 L392 K393 N394R386-S390 WeakPolarHBondContact O-CB 3.49Å; R386-S390 PolarHBondContact O-N 3.18Å; Y387-S390 WeakPolarHBondContact O-CB 3.47Å; Y387-S390 PolarHBondContact O-N 3.29Å; Y387-S390 VanDerWaalsContact O-N 3.11Å; S390-L392 PolarHBondContact O-N 2.87Å; S390-K393 PolarHBondContact O-N 2.87Å; S390-N394 PolarHBondContact O-N 2.71Å
391E63.8Low55.6Low66 Ų6696.8 Ų96.831%0.30849%0.488SS..Hα-helixtrans-59.2-42.3175.5-171.1-173.8177.300112Y387 K388 N395Y387-E391 WeakPolarHBondContact O-CB 3.17Å; Y387-E391 PolarHBondContact O-N 3.02Å; K388-E391 VanDerWaalsContact CD-OE2 3.3Å; K388-E391 WeakPolarHBondContact CD-OE2 3.44Å; K388-E391 VanDerWaalsContact CE-OE2 3.24Å; K388-E391 WeakPolarHBondContact CE-OE2 3.45Å; K388-E391 VanDerWaalsContact NZ-CD 3.34Å; K388-E391 IonicContact NZ-OE1 3.09Å; K388-E391 PolarHBondContact NZ-OE1 3.17Å; K388-E391 IonicContact NZ-OE2 2.67Å; K388-E391 PolarHBondContact NZ-OE2 3.48Å; E391-N395 WeakPolarHBondContact O-CB 3.07Å; E391-N395 PolarHBondContact O-N 2.7Å; E391-N395 VanDerWaalsContact O-N 3.1Å; E391-N395 PolarHBondContact O-ND2 3.38Å
392L60.5Low54.4Low102 Ų10299.2 Ų99.253%0.53450%0.5SS..Hα-helixtrans-66.1-40.4175.3-74.6170000112.5K388 I389 S390 N395 L396K388-L392 WeakPolarHBondContact O-CB 3.37Å; K388-L392 VanDerWaalsContact O-CG 3.28Å; K388-L392 WeakPolarHBondContact O-CG 3.46Å; K388-L392 PolarHBondContact O-N 2.89Å; I389-L392 PolarHBondContact O-N 2.89Å; S390-L392 PolarHBondContact O-N 2.87Å; L392-N395 PolarHBondContact O-N 2.76Å; L392-L396 PolarHBondContact O-N 3.15Å
393K66Low52.8Low140 Ų140103.7 Ų103.761%0.60953%0.526SS*.Hα-helixtrans-64.3-44.5176.6-76.4175.9178.3-177.20112.3I389 S390 N395 L396 S397I389-K393 HydrophobicContact CG2-CD 4.27Å; I389-K393 WeakPolarHBondContact O-CG 3.42Å; I389-K393 PolarHBondContact O-N 2.96Å; S390-K393 PolarHBondContact O-N 2.87Å; K393-N395 VanDerWaalsContact C-N 3.27Å; K393-N395 PolarHBondContact O-N 3.18Å; K393-L396 PolarHBondContact O-N 3.38Å; K393-S397 PolarHBondContact O-N 2.87Å
394N57.9Low51.2Low64 Ų64105.8 Ų105.834%0.34255%0.553SS.*Hα-helixtrans-69.5-23.6178.6-73.3-0.5000113.3S390 S397S390-N394 PolarHBondContact O-N 2.71Å; N394-S397 PolarHBondContact O-OG 3.01Å
395N53Low49.6Very low81 Ų81104.6 Ų104.643%0.43357%0.568SS.*Hα-helixtrans-82.2-31.9170.6-75.6-54.5000112.4E391 L392 K393 K398E391-N395 WeakPolarHBondContact O-CB 3.07Å; E391-N395 PolarHBondContact O-N 2.7Å; E391-N395 VanDerWaalsContact O-N 3.1Å; E391-N395 PolarHBondContact O-ND2 3.38Å; L392-N395 PolarHBondContact O-N 2.76Å; K393-N395 VanDerWaalsContact C-N 3.27Å; K393-N395 PolarHBondContact O-N 3.18Å; N395-K398 PolarHBondContact O-N 3.32Å
396L48.5Very low48.2Very low139 Ų139113.1 Ų113.173%0.72860%0.6SS**Hα-helixtrans-69.1-35.7174.7-118.572.8000112.9L392 K393 K398 Y399L392-L396 PolarHBondContact O-N 3.15Å; K393-L396 PolarHBondContact O-N 3.38Å; L396-K398 PolarHBondContact O-N 2.95Å; L396-Y399 PolarHBondContact O-N 3.39Å
397S44.9Very low46.7Very low85 Ų85111.1 Ų111.159%0.59462%0.615SS**THydrogen-bonded Turntrans-67-20.5176.760.80000113.6K393 N394 Y399K393-S397 PolarHBondContact O-N 2.87Å; N394-S397 PolarHBondContact O-OG 3.01Å; S397-Y399 VanDerWaalsContact C-N 3.33Å
398K43.6Very low45.2Very low166 Ų166110.7 Ų110.772%0.72263%0.625SS**THydrogen-bonded Turntrans-80.7-6.1174.6-72.9-177.5176.7179.40114.6N395 L396N395-K398 PolarHBondContact O-N 3.32Å; L396-K398 PolarHBondContact O-N 2.95Å
399Y36.2Very low43.8Very low202 Ų202113.8 Ų113.879%0.79265%0.645SS**  trans-120.458.6178.4-75.2-83.1000112.4L396 S397L396-Y399 PolarHBondContact O-N 3.39Å; S397-Y399 VanDerWaalsContact C-N 3.33Å
400S30.3Very low42Very low93 Ų93116.7 Ų116.765%0.6567%0.667SS**  trans-94.5111159.8-1770000109T402S400-T402 PolarHBondContact O-N 3.34Å
401P35.7Very low40.3Very low126 Ų126121 Ų12182%0.81870%0.698SS**  trans-77105.7-174.929.6-33.3000111.3
402T36Very low38.8Very low122 Ų122123.8 Ų123.875%0.74872%0.719SS**  trans-84.2114.4167.4420000110.8S400S400-T402 PolarHBondContact O-N 3.34Å
403N31.1Very low37.3Very low164 Ų164126.3 Ų126.388%0.87773%0.731SS**  trans52.9113.8154.8-58.5-20.6000120.1
404G29.6Very low35.3Very low77 Ų77124.7 Ų124.779%0.79474%0.738SS**  trans124.2143.6132.600000118.2
405A32Very low33.8Very low107 Ų107126.4 Ų126.488%0.88476%0.755SS**  trans72.9118.516900000118.8
406F26.6Very low32.6Very low208 Ų208128.7 Ų128.791%0.91277%0.772SS**  trans-75145.3169.2-83.2-118.2000112
407A33Very low31.5Very low104 Ų104126.8 Ų126.886%0.8677%0.77SS**  trans-151.2149.7146.100000109.3
408T32.1Very low30.8Very low113 Ų113133.5 Ų133.569%0.69378%0.782SS**  trans-122155.8-150.8-23.40000114
409L31Very low30.1Very low154 Ų154132.5 Ų132.581%0.80678%0.784SS**  trans74.9157.2159.5-60.6159.6000118.2
410P28.2Very low29.6Very low115 Ų115132.9 Ų132.975%0.74779%0.785SS**  cis-135.4174.9-42.737.6-22000113.9
411S25.8Very low29.4Very low114 Ų114133.6 Ų133.680%0.79779%0.79SS**  trans-81.4133.4-179.153.60000115.2
412T31.7Very low29.1Very low124 Ų124133.4 Ų133.476%0.76179%0.787SS**  trans-145.1118.5155.844.80000113.6
413I29.3Very low28.8Very low154 Ų154135.5 Ų135.579%0.7979%0.792SS**  trans59.1102.9134.4-51.4169.1000119
414S24.7Very low28.6Very low106 Ų106130.7 Ų130.774%0.74178%0.781SS**  trans23.9112.2131.3-170.20000120.1
415S26.1Very low28.5Very low100 Ų100137 Ų13770%0.69979%0.787SS**  trans160.6165.4135.5-760000111.4
416T27.1Very low28.4Very low130 Ų130136.6 Ų136.680%0.79878%0.778SS**  trans71.7130.917775.80000114.3
417S27.4Very low28.6Very low99 Ų99135.1 Ų135.169%0.69277%0.774SS**  cis74.8127.117.298.40000116.3
418R28.3Very low28.4Very low225 Ų225135.3 Ų135.385%0.84977%0.769SS**  trans72.793.1179.6-70-179.8-91.3173.3-11.4118.8
419I28.9Very low28Very low146 Ų146137.4 Ų137.475%0.74977%0.774SS**  -147.3131.2127-22.4174.1000104.7
420Y26.6Very low28Very low209 Ų209135.9 Ų135.982%0.8277%0.773SS**  cis-129.2147.215.1-82.6-96.2000112.8
421S26.6Very low27.8Very low109 Ų109138.3 Ų138.376%0.76277%0.774SS**  trans-155.196.5161.3630000111.6
422T29.2Very low27.9Very low122 Ų122140.3 Ų140.375%0.74877%0.774SS**  trans-165.6120.7173.114.50000103.5
423I28.8Very low27.6Very low165 Ų165142.4 Ų142.485%0.84678%0.776SS**  cis-148.9153.736.1-77.9134.3000106.2
424G28.3Very low27.4Very low64 Ų64141 Ų14166%0.6677%0.774SS**  cis122.596.317.400000108.8
425K26.7Very low27.5Very low209 Ų209142.1 Ų142.191%0.90978%0.776SS**  trans-66.5145.2-170.6-52.7160.9178.5173.80113.4
426S28.9Very low27.6Very low99 Ų99141.4 Ų141.469%0.69277%0.771SS**  trans-175.8132.8141.849.30000115.3
427Q30.8Very low27.7Very low177 Ų177142.9 Ų142.983%0.82777%0.774SS**  trans61.4114.3137.2-67.8164.3-0.400118.9
428S29.2Very low27.8Very low108 Ų108141 Ų14176%0.75577%0.771SS**  86.21226271.80000115.1
429I24.6Very low28Very low157 Ų157138.9 Ų138.981%0.80577%0.77SS**  trans-70.7146.6-174.4-54156.3000111.5
430P31.2Very low28.1Very low121 Ų121137.6 Ų137.679%0.78677%0.769SS**  -140.3167.910827.4-7.6000115.8
431H24.1Very low28.4Very low167 Ų167139.4 Ų139.477%0.77377%0.774SS**  trans-65.1159.7178.1-66.6-124.7000114.3
432I28.4Very low28.5Very low156 Ų156141.3 Ų141.380%0.878%0.776SS**  176.7136.3109-86.7160.2000113.1
433E23.4Very low28.7Very low168 Ų168142.9 Ų142.979%0.78578%0.778SS**  trans11.4127.6160.6-59.5178.8130.600127.1
434V25.2Very low28.8Very low124 Ų124139.2 Ų139.275%0.75277%0.767SS**  50.6146.8112.6-1650000122.3
435T28.3Very low29Very low130 Ų130142.1 Ų142.180%0.79877%0.768SS**  trans89.8154.616971.90000117.5
436S28.3Very low29.3Very low85 Ų85139.8 Ų139.859%0.59476%0.76SS**  -171.9164-52.553.70000108.8
437N29.4Very low29.4Very low161 Ų161138.9 Ų138.986%0.86175%0.753SS**  trans69.6149.9170.7-46.2-32000115.9
438G29.6Very low29.5Very low60 Ų60136.5 Ų136.562%0.61975%0.746SS**  cis162.2176.8-2.600000111.4
439H32Very low29.6Very low180 Ų180137.5 Ų137.583%0.83374%0.743SS**  trans88.1109.5-176.2-55.280.5000114.8
440T31.1Very low30Very low118 Ų118135.1 Ų135.172%0.72474%0.736SS**  cis77.7120.842.177.20000116.3
441R31.9Very low30.1Very low247 Ų247135.9 Ų135.993%0.93273%0.733SS**  -162.5137.7125.7-106.5169.7-167.9179.74.3111.9
442N28.7Very low30.4Very low149 Ų149133.5 Ų133.580%0.79773%0.726SS**  trans-90.9170.8179.4-61.9-30.1000111.6
443I33.1Very low30.5Very low156 Ų156135.2 Ų135.280%0.872%0.724SS**  175.6105.5127.6-88.3150.9000105
444S31.7Very low30.7Very low87 Ų87136.1 Ų136.161%0.60872%0.722SS**  64.4140.884.4111.10000112.8
445N31.8Very low30.9Very low125 Ų125136 Ų13667%0.66872%0.715SS**  cis-16616321.1-118.4-11.9000112
446H34.5Very low31Very low160 Ų160136.8 Ų136.874%0.74172%0.715SS**  trans64.6149.2151.1-71.3-47.3000120.9
447S30.6Very low31Very low80 Ų80140.7 Ų140.756%0.55972%0.724SS**  cis179.7145.9-25-1200000109.1
448N31.8Very low30.9Very low127 Ų127137.8 Ų137.868%0.67972%0.716SS**  trans66.8160.4150.6-64.149.2000116.1
449D32.4Very low30.9Very low129 Ų129143.8 Ų143.869%0.6973%0.725SS**  cis-170.2158.3-13.5-96.8-10.7000106.2
450V33.7Very low30.8Very low107 Ų107143 Ų14365%0.64873%0.727SS**  cis-170161.9-15.3122.20000107.6
451N31.8Very low30.7Very low137 Ų137146 Ų14673%0.73373%0.732SS**  trans70.9148.7165.8-75.8-25.2000119.7
452N30.8Very low30.6Very low117 Ų117141.1 Ų141.163%0.62673%0.73SS**  cis160.5163.7-17.3-120.8-36.8000106.7
453Y30.1Very low30.4Very low193 Ų193139 Ų13976%0.75773%0.726SS**  trans67.9144.5166.7-64.7-69.5000118
454Y28.4Very low30.4Very low187 Ų187140.6 Ų140.673%0.73373%0.731SS**  cis-164.3150.6-23-148.6-130.3000108.4
455I29.3Very low30Very low120 Ų120145.5 Ų145.562%0.61574%0.744SS**  trans14.8125.6146.2-54.7-172.7000118.4
456D30.7Very low29.9Very low147 Ų147148.1 Ų148.179%0.78675%0.752SS**  -166.2162.497.1-142.6-9000115.4
457E26.8Very low29.5Very low168 Ų168147.7 Ų147.779%0.78576%0.755SS**  trans-75.7153.5-178.8-54.7-179.1155.800113.4
458S27.8Very low29.4Very low100 Ų100150.7 Ų150.770%0.69976%0.764SS**  159137.710756.80000115.2
459K29Very low29.1Very low186 Ų186152.4 Ų152.481%0.80977%0.773SS**  trans43.9121.1143.4-59.2168.4-173.11710119.3
460N30.8Very low28.9Very low163 Ų163148.8 Ų148.887%0.87277%0.766SS**  -167.5148.5106.8-96-34.7000113.8
461H28.2Very low28.9Very low182 Ų182150.4 Ų150.484%0.84377%0.771SS**  trans-76.9154.8169.9-66.2-94.3000111.3
462T30.3Very low29.4Very low143 Ų143150.2 Ų150.288%0.87777%0.766SS**  -169.6150.7123.6-74.50000110.4
463S24.6Very low29.8Very low104 Ų104150.4 Ų150.473%0.72777%0.765SS**  trans-98.9144.6-164.650.80000116.3
464Q32.3Very low30.5Very low191 Ų191143.5 Ų143.589%0.89374%0.741SS**  trans-147.2122.8148.8-61.9-174.1-15.900105.4
465Q25Very low30.9Very low190 Ų190138.1 Ų138.189%0.88873%0.731SS**  cis79.683.447.9-165.2174.556.800114.4
466E28.4Very low31Very low179 Ų179137.7 Ų137.784%0.83673%0.729SS**  trans-164.2110.7159.6-108.1164.1-15600107.4
467L26.6Very low31.1Very low151 Ų151136.3 Ų136.379%0.79172%0.718SS**  82.7124.587.8-84.2176.5000116
468L28.5Very low31.2Very low143 Ų143134.7 Ų134.775%0.74971%0.71SS**  trans84.8106.2152.5-61.3154.4000121.1
469N25.9Very low31.2Very low163 Ų163135.4 Ų135.487%0.87272%0.716SS**  trans40.194.8137.3-64.5-13.9000119.4
470G27.9Very low31.2Very low53 Ų53137 Ų13755%0.54672%0.717SS.*  trans-133.5146.6165.100000113.1H472G470-H472 PolarHBondContact O-CD2 3.45Å; G470-H472 VanDerWaalsContact O-CD2 3.32Å; G470-H472 PolarHBondContact O-N 2.85Å
471N33.9Very low31Very low141 Ų141138.6 Ų138.675%0.75471%0.71SS**  trans-76.3101.5170.1-74.4-41.3000109.2I473N471-I473 PolarHBondContact O-N 3.01Å
472H41.3Very low31Very low134 Ų134135.9 Ų135.962%0.6271%0.709SS**  trans-69.697.8176.2-69.5-95.9000110.7G470G470-H472 PolarHBondContact O-CD2 3.45Å; G470-H472 VanDerWaalsContact O-CD2 3.32Å; G470-H472 PolarHBondContact O-N 2.85Å
473I41Very low30.7Very low121 Ų121137.8 Ų137.862%0.62171%0.708SS**  trans-93.1110.7168.8-61.6174.1000107.1N471N471-I473 PolarHBondContact O-N 3.01Å
474L44.4Very low31Very low47 Ų47142.2 Ų142.225%0.24672%0.717CS.*  trans-9898.7177.8-59.1176.1000109.5V16 I18V16-L474 HydrophobicContact CG1-CB 3.54Å; V16-L474 HydrophobicContact CG1-CD1 3.62Å; V16-L474 HydrophobicContact CG1-CG 4.18Å; I18-L474 HydrophobicContact CG1-CD1 4.14Å
475S36.4Very low30.7Very low74 Ų74142.1 Ų142.152%0.51771%0.714SS.*  trans-134.7124176.2-70.40000109.5
476L32.3Very low30.9Very low111 Ų111142.6 Ų142.658%0.58171%0.713SS**  trans-136.296173.3-156.882.3000111.3K17 Q478K17-L476 HydrophobicContact CD-CD2 4.07Å; K17-L476 VanDerWaalsContact CE-CD2 3.49Å; K17-L476 VanDerWaalsContact NZ-CD2 3.34Å; L476-Q478 HydrophobicContact CD2-CG 4.43Å
477E31.1Very low30.9Very low119 Ų119142.5 Ų142.556%0.55671%0.714SS**  trans-88.7115.6168.2-70.9-165.8158.800110.5R541E477-R541 IonicContact OE1-CZ 2.88Å; E477-R541 IonicContact OE1-NH1 2.8Å; E477-R541 PolarHBondContact OE1-NH1 3.44Å; E477-R541 IonicContact OE1-NH2 3.26Å; E477-R541 PolarHBondContact OE1-NH2 3.43Å; E477-R541 IonicContact OE2-CZ 3.58Å; E477-R541 IonicContact OE2-NE 3.8Å; E477-R541 PolarHBondContact OE2-NE 2.91Å; E477-R541 IonicContact OE2-NH1 3.81Å; E477-R541 PolarHBondContact OE2-NH1 3.03Å; E477-R541 VanDerWaalsContact OE2-NH1 3.15Å; E477-R541 IonicContact OE2-NH2 3.6Å; E477-R541 PolarHBondContact OE2-NH2 3.3Å
478Q29.8Very low30.9Very low133 Ų133144.1 Ų144.162%0.62172%0.718SS**  trans-95.8107.8168-67.9-168.4-6.500110.2L476L476-Q478 HydrophobicContact CD2-CG 4.43Å
479S27.8Very low31Very low116 Ų116143.9 Ų143.981%0.81172%0.722SS**  trans-98.997.1165-1740000109.2R481S479-R481 PolarHBondContact O-N 3.36Å
480R29.1Very low31Very low219 Ų219141 Ų14183%0.82672%0.715SS**PPolyproline II helixtrans-79.2116.4171.9-74.1-177.1174.1177.9-1.9109.6
481R26.5Very low31.2Very low197 Ų197147.8 Ų147.874%0.74373%0.732SS**PPolyproline II helixtrans-79.3154.6161.5-74.4-173.7-179.4167.22.9110.2S479S479-R481 PolarHBondContact O-N 3.36Å
482P27.1Very low31Very low125 Ų125149.8 Ų149.881%0.81274%0.735SS**PPolyproline II helixtrans-63.3155.2172.8-18.132000111.9
483Q25.5Very low30.4Very low182 Ų182148.5 Ų148.585%0.8574%0.736SS**PPolyproline II helixtrans-76.5131.1179.5-65.9-168.5-15.100112.2
484E30.5Very low30Very low198 Ų198152 Ų15293%0.92575%0.75SS**  trans-122.8135.7153.4-73.1-163.313800110.3
485K26.6Very low29.1Very low188 Ų188158.5 Ų158.582%0.81778%0.779SS**  trans-86.2127.6-179.6-63.8168.4176.3174.60109.5
486K29.4Very low28.9Very low201 Ų201158.6 Ų158.687%0.87479%0.792SS**  174.9134.3124.7-98.9164.5-178.7-178.10114.2
487M28.2Very low28.7Very low176 Ų176161.1 Ų161.187%0.86781%0.806SS**  trans72.6103.6139.5-152.7154.6175.800118.1
488E25.2Very low28.9Very low185 Ų185164.2 Ų164.286%0.86482%0.821SS**  trans-69.8143.2165.4-62.1167.9127.100111.3
489V30.9Very low29Very low138 Ų138163.9 Ų163.984%0.83683%0.828SS**  trans-137.4117.5143178.90000106.7
490S27Very low29Very low103 Ų103167.7 Ų167.772%0.7283%0.832SS**  trans-85.4139168.745.80000109.7
491E32Very low29.2Very low196 Ų196164.5 Ų164.592%0.91683%0.83SS**  trans-119.2143.4169.9-158.8163-140.200110
492F28.6Very low29.3Very low182 Ų182160.4 Ų160.480%0.79883%0.832SS**  trans-91147.4-158.7-110.7-121000113.8
493T29.1Very low29.6Very low107 Ų107166 Ų16666%0.65684%0.837SS**  trans1.3137.1143-13.60000119.3
494Q32.2Very low29.9Very low196 Ų196167.6 Ų167.692%0.91684%0.835SS**  -155.7115.8123.8-123.8172-0.500113
495E26.4Very low29.9Very low183 Ų183164.5 Ų164.586%0.85583%0.825SS**  trans-78140.6156.9-73.2179.6127.400109.1
496G32.7Very low30Very low76 Ų76166.8 Ų166.878%0.78483%0.83SS**  trans-131.6109.7174.200000110.4
497N28.1Very low29.8Very low163 Ų163162.7 Ų162.787%0.87283%0.825SS**  trans-73.2125.3173.2-66.1-53.6000110.5
498E33.8Very low30.1Very low185 Ų185159.5 Ų159.586%0.86482%0.818SS**  trans-140.499.4154.7-76.8-155.5161.800112.9
499T33.3Very low30.2Very low126 Ų126155.1 Ų155.177%0.77381%0.808SS**  trans49.7128.913542.10000123.1
500E27.2Very low30.1Very low195 Ų195154.6 Ų154.691%0.91181%0.805SS**  trans-55.7137.7161.3-54.5171.1108.100113.6
501I33.5Very low30.4Very low152 Ų152156.6 Ų156.678%0.77981%0.813SS**  trans-132105.7151.9-61-177.1000109.5
502S28.7Very low30.3Very low112 Ų112158.7 Ų158.778%0.78381%0.813SS**  trans-75.7124.9169.7178.20000110.9
503R33Very low30.7Very low242 Ų242157.5 Ų157.591%0.91381%0.814SS**  trans-136.8138.4156.7-83.8-163.1173.3169.20.6112.8
504R32.3Very low30.9Very low216 Ų216156.1 Ų156.182%0.81581%0.809SS**  trans-81156.3-168-91.6179.6-166.4131.35.2114.5
505D29.7Very low31.4Very low133 Ų133151.8 Ų151.871%0.71180%0.798SS**  trans48.9113.3139-47.1-23.7000119.2
506Y29.5Very low32.3Very low235 Ų235151 Ų15192%0.92279%0.792SS**  -162.6135119.3-115.3-79.6000110.3
507C25.5Very low32.8Very low115 Ų115152.7 Ų152.778%0.77778%0.782SS**  trans-139.5135.6172.3-169.50000109.2
508P33.3Very low33.6Very low110 Ų110150.4 Ų150.471%0.71477%0.769SS**  trans-135.1114.1145.325.3-6.5000112.9
509S26.8Very low34.4Very low92 Ų92147.9 Ų147.964%0.64376%0.757SS**  trans25.1143.8136.353.60000122.8
510T29.1Very low35.3Very low128 Ų128145.8 Ų145.879%0.78574%0.741SS**  trans76.398.1152.445.90000120
511T33.4Very low36.7Very low144 Ų144140.1 Ų140.188%0.88372%0.717SS**  -161.4139.9102.516.30000111.1
512R30.1Very low38.2Very low241 Ų241137.2 Ų137.291%0.90970%0.703SS**  trans-72.9127.6174.5-82.6174.2163.1164-6.4109.8
513N36.7Very low40.2Very low156 Ų156136.3 Ų136.383%0.83469%0.689SS**  trans-166.5122.1141.9-91.5-30000112.5
514S33.1Very low41.8Very low79 Ų79130.8 Ų130.855%0.55267%0.668SS**  trans34.3100.8159.158.80000121.4
515P43.2Very low43.4Very low104 Ų104124.1 Ų124.168%0.67565%0.648SS**SBendtrans-77.5-14.3169.9-16.231.5000116.1
516K45.4Very low45.4Very low168 Ų168124.6 Ų124.673%0.7364%0.644SS**Hα-helixtrans-73.4-34.7-166.7-77.7-170.2171.1-171.90115.5I518 D520K516-I518 PolarHBondContact O-N 3.45Å; K516-D520 PolarHBondContact O-N 2.96Å
517L42.9Very low47.3Very low111 Ų111119.5 Ų119.558%0.58163%0.629SS**Hα-helixtrans-70.1-32.5-175.5-85.4163000113.3D520 D521L517-D520 PolarHBondContact O-N 3.16Å; L517-D521 PolarHBondContact O-N 3.45Å
518I45.8Very low49.4Very low115 Ų115117.6 Ų117.659%0.5961%0.61SS**Hα-helixtrans-69.4-37.8-178.2-58.6174.1000110.7K516 D521 D522K516-I518 PolarHBondContact O-N 3.45Å; I518-D521 PolarHBondContact O-N 2.82Å; I518-D522 PolarHBondContact O-N 3.14Å; I518-D522 VanDerWaalsContact O-N 3.09Å
519Q50.5Low51.1Low131 Ų131117.8 Ų117.861%0.61260%0.602SS**Hα-helixtrans-66.6-38.4176.1-69.5-176.3-2200112.5D521 D522 I523Q519-D521 VanDerWaalsContact C-N 3.33Å; Q519-D521 PolarHBondContact O-N 3.17Å; Q519-D522 PolarHBondContact O-N 3.18Å; Q519-I523 WeakPolarHBondContact O-CD1 3.44Å; Q519-I523 VanDerWaalsContact O-CG1 3.25Å; Q519-I523 WeakPolarHBondContact O-CG1 3.38Å; Q519-I523 PolarHBondContact O-N 3.43Å
520D51.9Low53.1Low83 Ų83117.7 Ų117.744%0.44460%0.6SS.*Hα-helixtrans-66.1-34.3176.8-72-21.7000112.2K516 L517 R524K516-D520 PolarHBondContact O-N 2.96Å; L517-D520 PolarHBondContact O-N 3.16Å; D520-R524 WeakPolarHBondContact O-CB 3.34Å; D520-R524 WeakPolarHBondContact O-CG 3.26Å; D520-R524 PolarHBondContact O-N 2.91Å; D520-R524 VanDerWaalsContact O-N 3.1Å; D520-R524 PolarHBondContact O-NE 3.49Å
521D57.2Low55.2Low75 Ų75115.3 Ų115.340%0.40158%0.58SS.*Hα-helixtrans-71.7-42.3175.4-76.4-28.6000112.3L517 I518 Q519 I523 R524 N525L517-D521 PolarHBondContact O-N 3.45Å; I518-D521 PolarHBondContact O-N 2.82Å; Q519-D521 VanDerWaalsContact C-N 3.33Å; Q519-D521 PolarHBondContact O-N 3.17Å; D521-I523 VanDerWaalsContact C-N 3.34Å; D521-I523 PolarHBondContact O-N 2.84Å; D521-R524 PolarHBondContact O-N 2.73Å; D521-R524 IonicContact OD1-CZ 3.6Å; D521-R524 IonicContact OD1-NE 3.16Å; D521-R524 IonicContact OD1-NH2 3.09Å; D521-R524 PolarHBondContact OD1-NH2 2.97Å; D521-N525 WeakPolarHBondContact O-CB 3.27Å; D521-N525 PolarHBondContact O-N 2.98Å; D521-N525 PolarHBondContact O-ND2 3.19Å
522D65.1Low56.9Low92 Ų92110.4 Ų110.449%0.49255%0.548SS..Hα-helixtrans-63.2-37.7175.1-79.2-18.7000112.6I518 Q519 K526I518-D522 PolarHBondContact O-N 3.14Å; I518-D522 VanDerWaalsContact O-N 3.09Å; Q519-D522 PolarHBondContact O-N 3.18Å; D522-K526 WeakPolarHBondContact O-CG 3.34Å; D522-K526 PolarHBondContact O-N 3.4Å; D522-K526 VanDerWaalsContact O-N 3.13Å
523I69.9Low59Low93 Ų93107.6 Ų107.648%0.47754%0.539SS..Hα-helixtrans-66.4-48.1175.2-68.1164.6000110.3Q519 D521 N525 K526 E527Q519-I523 WeakPolarHBondContact O-CD1 3.44Å; Q519-I523 VanDerWaalsContact O-CG1 3.25Å; Q519-I523 WeakPolarHBondContact O-CG1 3.38Å; Q519-I523 PolarHBondContact O-N 3.43Å; D521-I523 VanDerWaalsContact C-N 3.34Å; D521-I523 PolarHBondContact O-N 2.84Å; I523-N525 VanDerWaalsContact C-N 3.32Å; I523-N525 PolarHBondContact O-N 3.24Å; I523-K526 PolarHBondContact O-N 2.98Å; I523-E527 WeakPolarHBondContact O-CG 3.45Å; I523-E527 PolarHBondContact O-N 2.94Å
524R66.2Low60.9Low126 Ų126106.7 Ų106.748%0.47552%0.524SS..Hα-helixtrans-62.3-37.5178.1-76.2-172.9-68.3-140.82.7112.9D520 D521 E527 L528D520-R524 WeakPolarHBondContact O-CB 3.34Å; D520-R524 WeakPolarHBondContact O-CG 3.26Å; D520-R524 PolarHBondContact O-N 2.91Å; D520-R524 VanDerWaalsContact O-N 3.1Å; D520-R524 PolarHBondContact O-NE 3.49Å; D521-R524 PolarHBondContact O-N 2.73Å; D521-R524 IonicContact OD1-CZ 3.6Å; D521-R524 IonicContact OD1-NE 3.16Å; D521-R524 IonicContact OD1-NH2 3.09Å; D521-R524 PolarHBondContact OD1-NH2 2.97Å; R524-E527 PolarHBondContact O-N 2.7Å; R524-L528 WeakPolarHBondContact O-CB 3.43Å; R524-L528 VanDerWaalsContact O-CG 3.3Å; R524-L528 WeakPolarHBondContact O-CG 3.25Å; R524-L528 PolarHBondContact O-N 2.82Å
525N65.4Low63Low76 Ų76105.7 Ų105.741%0.40651%0.512SS..Hα-helixtrans-64.1-43.2175.7-73-28.5000111.2D521 I523 L528 E529D521-N525 WeakPolarHBondContact O-CB 3.27Å; D521-N525 PolarHBondContact O-N 2.98Å; D521-N525 PolarHBondContact O-ND2 3.19Å; I523-N525 VanDerWaalsContact C-N 3.32Å; I523-N525 PolarHBondContact O-N 3.24Å; N525-L528 PolarHBondContact O-N 2.95Å; N525-E529 WeakPolarHBondContact O-CG 3.35Å; N525-E529 PolarHBondContact O-N 3.19Å
526K72.3Confident64.4Low142 Ų142104.5 Ų104.562%0.61750%0.503SS*.Hα-helixtrans-63.5-41.4174.4-73.6176.3179.7179.90112.9D522 I523 L528 E529 C530D522-K526 WeakPolarHBondContact O-CG 3.34Å; D522-K526 PolarHBondContact O-N 3.4Å; D522-K526 VanDerWaalsContact O-N 3.13Å; I523-K526 PolarHBondContact O-N 2.98Å; K526-L528 VanDerWaalsContact C-N 3.34Å; K526-L528 PolarHBondContact O-N 3.36Å; K526-E529 PolarHBondContact O-N 3.29Å; K526-C530 PolarHBondContact O-N 3.25Å; K526-C530 PolarHBondContact O-SG 3.49Å; K526-C530 VanDerWaalsContact O-SG 3.35Å
527E68.7Low65.8Low129 Ų12999.5 Ų99.560%0.60349%0.493SS*.Hα-helixtrans-60.7-42.5174.2-72-179.1159.300111.8I523 R524 C530 E531I523-E527 WeakPolarHBondContact O-CG 3.45Å; I523-E527 PolarHBondContact O-N 2.94Å; R524-E527 PolarHBondContact O-N 2.7Å; E527-C530 PolarHBondContact O-N 3.31Å; E527-E531 WeakPolarHBondContact O-CB 3.49Å; E527-E531 PolarHBondContact O-N 3.39Å
528L69.7Low67.2Low74 Ų7497.4 Ų97.439%0.38748%0.48SS..Hα-helixtrans-67.8-36.2176-73.4168.4000112.9R524 N525 K526 N532R524-L528 WeakPolarHBondContact O-CB 3.43Å; R524-L528 VanDerWaalsContact O-CG 3.3Å; R524-L528 WeakPolarHBondContact O-CG 3.25Å; R524-L528 PolarHBondContact O-N 2.82Å; N525-L528 PolarHBondContact O-N 2.95Å; K526-L528 VanDerWaalsContact C-N 3.34Å; K526-L528 PolarHBondContact O-N 3.36Å; L528-N532 WeakPolarHBondContact O-CB 3.43Å; L528-N532 PolarHBondContact O-N 3.21Å; L528-N532 PolarHBondContact O-ND2 3.34Å
529E70.4Confident68.4Low115 Ų11593.9 Ų93.954%0.53746%0.464SS..Hα-helixtrans-64.2-49.5172.6-76.7176.4174.800111N525 K526 E531 N532 Y533N525-E529 WeakPolarHBondContact O-CG 3.35Å; N525-E529 PolarHBondContact O-N 3.19Å; K526-E529 PolarHBondContact O-N 3.29Å; E529-E531 VanDerWaalsContact C-N 3.32Å; E529-E531 PolarHBondContact O-N 2.92Å; E529-N532 PolarHBondContact O-N 3.11Å; E529-Y533 WeakPolarHBondContact O-CD2 3.37Å; E529-Y533 PolarHBondContact O-N 3.03Å
530C68.1Low69.5Low89 Ų8992 Ų9260%0.60146%0.455SS*.Hα-helixtrans-56.9-43.3175.4-70.70000112.4K526 E527 Y533 R534K526-C530 PolarHBondContact O-N 3.25Å; K526-C530 PolarHBondContact O-SG 3.49Å; K526-C530 VanDerWaalsContact O-SG 3.35Å; E527-C530 PolarHBondContact O-N 3.31Å; C530-Y533 PolarHBondContact O-N 2.98Å; C530-R534 WeakPolarHBondContact O-CB 3.35Å; C530-R534 PolarHBondContact O-N 2.92Å
531E72.4Confident70.6Confident78 Ų7891.9 Ų91.936%0.36445%0.449SS..Hα-helixtrans-68.6-36.7177.7-17663.1-176.200112.2E527 E529 R534 L535E527-E531 WeakPolarHBondContact O-CB 3.49Å; E527-E531 PolarHBondContact O-N 3.39Å; E529-E531 VanDerWaalsContact C-N 3.32Å; E529-E531 PolarHBondContact O-N 2.92Å; E531-R534 PolarHBondContact O-N 3.39Å; E531-R534 IonicContact OE1-CZ 2.92Å; E531-R534 IonicContact OE1-NE 2.87Å; E531-R534 IonicContact OE1-NH2 3.95Å; E531-R534 PolarHBondContact OE1-NH2 3.02Å; E531-R534 IonicContact OE2-CZ 3.41Å; E531-R534 IonicContact OE2-NE 3.38Å; E531-R534 PolarHBondContact OE2-NE 3.43Å; E531-R534 IonicContact OE2-NH2 3.15Å; E531-R534 PolarHBondContact OE2-NH2 2.86Å; E531-L535 HydrophobicContact CG-CD1 4.16Å; E531-L535 WeakPolarHBondContact O-CB 3.42Å; E531-L535 VanDerWaalsContact O-CG 3.28Å; E531-L535 WeakPolarHBondContact O-CG 3.47Å; E531-L535 PolarHBondContact O-N 3.06Å
532N69.3Low71.5Confident42 Ų4289.2 Ų89.223%0.22543%0.434CS..Hα-helixtrans-63.8-42172.1-81.3-46.6000111.9L528 E529 L535 T536L528-N532 WeakPolarHBondContact O-CB 3.43Å; L528-N532 PolarHBondContact O-N 3.21Å; L528-N532 PolarHBondContact O-ND2 3.34Å; E529-N532 PolarHBondContact O-N 3.11Å; N532-L535 PolarHBondContact O-N 3.24Å; N532-T536 WeakPolarHBondContact O-CB 3.41Å; N532-T536 PolarHBondContact O-N 3.38Å; N532-T536 PolarHBondContact O-OG1 2.91Å
533Y74.2Confident71.9Confident182 Ų18292 Ų9271%0.71444%0.438SS*.Hα-helixtrans-62.8-43.4173.9-80-67.6000111.6E529 C530 T536 A537E529-Y533 WeakPolarHBondContact O-CD2 3.37Å; E529-Y533 PolarHBondContact O-N 3.03Å; C530-Y533 PolarHBondContact O-N 2.98Å; Y533-T536 PolarHBondContact O-N 3.12Å; Y533-A537 PolarHBondContact O-N 3.08Å
534R76.7Confident72.2Confident137 Ų13790.3 Ų90.352%0.51743%0.432SS..Hα-helixtrans-60.4-46.1176.4-165.7-17171.976.30.9112.2C530 E531 A537 E538C530-R534 WeakPolarHBondContact O-CB 3.35Å; C530-R534 PolarHBondContact O-N 2.92Å; E531-R534 PolarHBondContact O-N 3.39Å; E531-R534 IonicContact OE1-CZ 2.92Å; E531-R534 IonicContact OE1-NE 2.87Å; E531-R534 IonicContact OE1-NH2 3.95Å; E531-R534 PolarHBondContact OE1-NH2 3.02Å; E531-R534 IonicContact OE2-CZ 3.41Å; E531-R534 IonicContact OE2-NE 3.38Å; E531-R534 PolarHBondContact OE2-NE 3.43Å; E531-R534 IonicContact OE2-NH2 3.15Å; E531-R534 PolarHBondContact OE2-NH2 2.86Å; R534-A537 PolarHBondContact O-N 2.75Å; R534-E538 PolarHBondContact O-N 3.29Å; R534-E538 VanDerWaalsContact O-N 3.15Å
535L77Confident72.5Confident57 Ų5787.9 Ų87.930%0.29842%0.423SS..Hα-helixtrans-66.7-38.7177-71.1170.3000112E531 N532 E538 V539E531-L535 HydrophobicContact CG-CD1 4.16Å; E531-L535 WeakPolarHBondContact O-CB 3.42Å; E531-L535 VanDerWaalsContact O-CG 3.28Å; E531-L535 WeakPolarHBondContact O-CG 3.47Å; E531-L535 PolarHBondContact O-N 3.06Å; N532-L535 PolarHBondContact O-N 3.24Å; L535-E538 PolarHBondContact O-N 3.46Å; L535-V539 WeakPolarHBondContact O-CG2 3.34Å; L535-V539 PolarHBondContact O-N 3.21Å
536T73.3Confident72.9Confident79 Ų7987.1 Ų87.149%0.48542%0.418SS..Hα-helixtrans-63-43.2176.9-58.10000111.3N532 Y533 V539 E540N532-T536 WeakPolarHBondContact O-CB 3.41Å; N532-T536 PolarHBondContact O-N 3.38Å; N532-T536 PolarHBondContact O-OG1 2.91Å; Y533-T536 PolarHBondContact O-N 3.12Å; T536-V539 PolarHBondContact O-N 3.43Å; T536-E540 PolarHBondContact O-N 3.26Å
537A74.7Confident73Confident64 Ų6486.4 Ų86.453%0.52942%0.415SS..Hα-helixtrans-62.2-43.5175.800000112.5Y533 R534 E540 R541Y533-A537 PolarHBondContact O-N 3.08Å; R534-A537 PolarHBondContact O-N 2.75Å; A537-E540 PolarHBondContact O-N 2.84Å; A537-R541 WeakPolarHBondContact O-CB 3.47Å; A537-R541 PolarHBondContact O-N 3.2Å
538E72.5Confident73.3Confident67 Ų6785.2 Ų85.231%0.31341%0.412SS..Hα-helixtrans-68-34.1177.4-172.464.3-169.600111.9R534 L535 R541 L542R534-E538 PolarHBondContact O-N 3.29Å; R534-E538 VanDerWaalsContact O-N 3.15Å; L535-E538 PolarHBondContact O-N 3.46Å; E538-R541 WeakPolarHBondContact O-CB 3.49Å; E538-R541 PolarHBondContact O-N 3.48Å; E538-R541 IonicContact OE1-NH1 3.51Å; E538-R541 VanDerWaalsContact OE2-CD 3.28Å; E538-R541 WeakPolarHBondContact OE2-CD 3.4Å; E538-R541 IonicContact OE2-NH1 2.66Å; E538-R541 PolarHBondContact OE2-NH1 3.42Å; E538-L542 HydrophobicContact CG-CD1 4.44Å; E538-L542 WeakPolarHBondContact O-CB 3.32Å; E538-L542 VanDerWaalsContact O-CG 3.26Å; E538-L542 WeakPolarHBondContact O-CG 3.42Å; E538-L542 PolarHBondContact O-N 3.03Å
539V72Confident73.2Confident41 Ų4185.7 Ų85.725%0.24841%0.41CS..Hα-helixtrans-64.3-45.1173.2167.70000111.7L535 T536 R541 L542 R543L535-V539 WeakPolarHBondContact O-CG2 3.34Å; L535-V539 PolarHBondContact O-N 3.21Å; T536-V539 PolarHBondContact O-N 3.43Å; V539-R541 VanDerWaalsContact C-N 3.34Å; V539-L542 PolarHBondContact O-N 3.16Å; V539-R543 WeakPolarHBondContact O-CG 3.44Å; V539-R543 PolarHBondContact O-N 3.32Å
540E72.5Confident73.2Confident90 Ų9085.7 Ų85.742%0.42141%0.41SS..Hα-helixtrans-66.3-35.8176-76-54.7131.900112.7T536 A537 R543 T544T536-E540 PolarHBondContact O-N 3.26Å; A537-E540 PolarHBondContact O-N 2.84Å; E540-R543 PolarHBondContact O-N 3.2Å; E540-R543 VanDerWaalsContact OE1-CD 3.31Å; E540-R543 WeakPolarHBondContact OE1-CD 3.39Å; E540-R543 IonicContact OE1-CZ 3.53Å; E540-R543 IonicContact OE1-NE 3.48Å; E540-R543 IonicContact OE1-NH1 3.53Å; E540-R543 PolarHBondContact OE1-NH1 3.48Å; E540-T544 WeakPolarHBondContact O-CB 3.32Å; E540-T544 PolarHBondContact O-N 3.39Å; E540-T544 PolarHBondContact O-OG1 2.92Å
541R75.5Confident73.5Confident82 Ų8286.1 Ų86.131%0.30940%0.403SS..Hα-helixtrans-61.3-45.8171.2-173.1-167178.3-177.28.2111.6E477 A537 E538 V539 T544 R545E477-R541 IonicContact OE1-CZ 2.88Å; E477-R541 IonicContact OE1-NH1 2.8Å; E477-R541 PolarHBondContact OE1-NH1 3.44Å; E477-R541 IonicContact OE1-NH2 3.26Å; E477-R541 PolarHBondContact OE1-NH2 3.43Å; E477-R541 IonicContact OE2-CZ 3.58Å; E477-R541 IonicContact OE2-NE 3.8Å; E477-R541 PolarHBondContact OE2-NE 2.91Å; E477-R541 IonicContact OE2-NH1 3.81Å; E477-R541 PolarHBondContact OE2-NH1 3.03Å; E477-R541 VanDerWaalsContact OE2-NH1 3.15Å; E477-R541 IonicContact OE2-NH2 3.6Å; E477-R541 PolarHBondContact OE2-NH2 3.3Å; A537-R541 WeakPolarHBondContact O-CB 3.47Å; A537-R541 PolarHBondContact O-N 3.2Å; E538-R541 WeakPolarHBondContact O-CB 3.49Å; E538-R541 PolarHBondContact O-N 3.48Å; E538-R541 IonicContact OE1-NH1 3.51Å; E538-R541 VanDerWaalsContact OE2-CD 3.28Å; E538-R541 WeakPolarHBondContact OE2-CD 3.4Å; E538-R541 IonicContact OE2-NH1 2.66Å; E538-R541 PolarHBondContact OE2-NH1 3.42Å; V539-R541 VanDerWaalsContact C-N 3.34Å; R541-T544 PolarHBondContact O-N 3.19Å; R541-R545 PolarHBondContact O-N 3.11Å
542L75.6Confident73.2Confident19 Ų1987.9 Ų87.910%0.09941%0.411CS..Hα-helixtrans-66.4-40.2177.4-72175.3000112.2E538 V539 R545 L546E538-L542 HydrophobicContact CG-CD1 4.44Å; E538-L542 WeakPolarHBondContact O-CB 3.32Å; E538-L542 VanDerWaalsContact O-CG 3.26Å; E538-L542 WeakPolarHBondContact O-CG 3.42Å; E538-L542 PolarHBondContact O-N 3.03Å; V539-L542 PolarHBondContact O-N 3.16Å; L542-R545 VanDerWaalsContact CD2-NH2 3.3Å; L542-R545 PolarHBondContact O-N 3.29Å; L542-L546 WeakPolarHBondContact O-CB 3.46Å; L542-L546 PolarHBondContact O-N 2.86Å
543R72.7Confident73.1Confident150 Ų15087.5 Ų87.557%0.56641%0.414SS*.Hα-helixtrans-58.4-47.8172.3-77.7172.7168.6-178.3-4.1112V539 E540 R545 L546 K547V539-R543 WeakPolarHBondContact O-CG 3.44Å; V539-R543 PolarHBondContact O-N 3.32Å; E540-R543 PolarHBondContact O-N 3.2Å; E540-R543 VanDerWaalsContact OE1-CD 3.31Å; E540-R543 WeakPolarHBondContact OE1-CD 3.39Å; E540-R543 IonicContact OE1-CZ 3.53Å; E540-R543 IonicContact OE1-NE 3.48Å; E540-R543 IonicContact OE1-NH1 3.53Å; E540-R543 PolarHBondContact OE1-NH1 3.48Å; R543-R545 VanDerWaalsContact C-N 3.29Å; R543-R545 PolarHBondContact O-N 2.98Å; R543-L546 PolarHBondContact O-N 2.98Å; R543-K547 PolarHBondContact O-N 3.35Å
544T76.7Confident72.8Confident58 Ų5882.4 Ų82.436%0.35640%0.404SS..Hα-helixtrans-59-42177.2-58.70000111.3E540 R541 K547 L548E540-T544 WeakPolarHBondContact O-CB 3.32Å; E540-T544 PolarHBondContact O-N 3.39Å; E540-T544 PolarHBondContact O-OG1 2.92Å; R541-T544 PolarHBondContact O-N 3.19Å; T544-K547 PolarHBondContact O-N 2.97Å; T544-L548 PolarHBondContact O-N 2.8Å
545R72.7Confident72.2Confident74 Ų7478.1 Ų78.128%0.27940%0.399SS..Hα-helixtrans-72.3-35.3178.8-173.8164.661.1174-1.3113.2R541 L542 R543 L548 Y549R541-R545 PolarHBondContact O-N 3.11Å; L542-R545 VanDerWaalsContact CD2-NH2 3.3Å; L542-R545 PolarHBondContact O-N 3.29Å; R543-R545 VanDerWaalsContact C-N 3.29Å; R543-R545 PolarHBondContact O-N 2.98Å; R545-L548 PolarHBondContact O-N 3.21Å; R545-Y549 HydrophobicContact CG-CD2 4.03Å; R545-Y549 HydrophobicContact CG-CE2 3.58Å; R545-Y549 WeakPolarHBondContact O-CD2 3.24Å; R545-Y549 PolarHBondContact O-N 3.21Å; R545-Y549 VanDerWaalsContact O-N 3.15Å
546L74.1Confident71.3Confident60 Ų6080.4 Ų80.431%0.31441%0.409SS..Hα-helixtrans-60.2-47.2172.3-176.571.5000110.5I376 L542 R543 L548 Y549 E550I376-L546 HydrophobicContact CG2-CD1 4.14Å; L542-L546 WeakPolarHBondContact O-CB 3.46Å; L542-L546 PolarHBondContact O-N 2.86Å; R543-L546 PolarHBondContact O-N 2.98Å; L546-L548 VanDerWaalsContact C-N 3.33Å; L546-L548 PolarHBondContact O-N 3.45Å; L546-Y549 WeakPolarHBondContact O-CB 3.37Å; L546-Y549 PolarHBondContact O-N 3.36Å; L546-E550 WeakPolarHBondContact O-CG 3.38Å; L546-E550 PolarHBondContact O-N 3.21Å
547K75Confident70.5Confident127 Ų12781.6 Ų81.655%0.55241%0.413SS*.Hα-helixtrans-57.8-43.1178-171.3-179.3-179.4-163.70112.5R543 T544 Y549 E550 E551R543-K547 PolarHBondContact O-N 3.35Å; T544-K547 PolarHBondContact O-N 2.97Å; K547-Y549 VanDerWaalsContact C-N 3.32Å; K547-Y549 PolarHBondContact O-N 3.19Å; K547-E550 PolarHBondContact O-N 3.11Å; K547-E551 WeakPolarHBondContact CE-OE1 3.49Å; K547-E551 IonicContact NZ-OE1 2.68Å; K547-E551 WeakPolarHBondContact O-CG 3.35Å; K547-E551 PolarHBondContact O-N 3.36Å
548L74.6Confident69.6Low104 Ų10482.3 Ų82.355%0.54541%0.41SS..Hα-helixtrans-62-37.2175-71.5170.4000112.6T544 R545 L546 H552T544-L548 PolarHBondContact O-N 2.8Å; R545-L548 PolarHBondContact O-N 3.21Å; L546-L548 VanDerWaalsContact C-N 3.33Å; L546-L548 PolarHBondContact O-N 3.45Å; L548-H552 WeakPolarHBondContact O-CB 3.48Å; L548-H552 PolarHBondContact O-N 3.14Å
549Y67.1Low68.4Low84 Ų8484.1 Ų84.133%0.32942%0.422SS..Hα-helixtrans-70.2-35.7174.4-73.1-52.8000112.7I376 R545 L546 K547 H552 A553I376-Y549 HydrophobicContact CD1-CD2 4.16Å; I376-Y549 HydrophobicContact CD1-CE2 4.15Å; R545-Y549 HydrophobicContact CG-CD2 4.03Å; R545-Y549 HydrophobicContact CG-CE2 3.58Å; R545-Y549 WeakPolarHBondContact O-CD2 3.24Å; R545-Y549 PolarHBondContact O-N 3.21Å; R545-Y549 VanDerWaalsContact O-N 3.15Å; L546-Y549 WeakPolarHBondContact O-CB 3.37Å; L546-Y549 PolarHBondContact O-N 3.36Å; K547-Y549 VanDerWaalsContact C-N 3.32Å; K547-Y549 PolarHBondContact O-N 3.19Å; Y549-H552 PolarHBondContact O-N 3.35Å; Y549-A553 VanDerWaalsContact O-CB 3.27Å; Y549-A553 WeakPolarHBondContact O-CB 3.44Å; Y549-A553 PolarHBondContact O-N 3.36Å
550E71Confident67.1Low115 Ų11587.2 Ų87.254%0.53744%0.436SS..Hα-helixtrans-67-42.2174.1-69.8176.8156.600111.8L546 K547 A553 S554L546-E550 WeakPolarHBondContact O-CG 3.38Å; L546-E550 PolarHBondContact O-N 3.21Å; K547-E550 PolarHBondContact O-N 3.11Å; E550-A553 PolarHBondContact O-N 3.46Å; E550-S554 WeakPolarHBondContact O-CB 3.42Å; E550-S554 PolarHBondContact O-N 2.93Å
551E73.6Confident65.6Low98 Ų9888 Ų8846%0.45845%0.448SS..Hα-helixtrans-60.4-45.3173-73.8169.5-17700111.4K547 S554 A555K547-E551 WeakPolarHBondContact CE-OE1 3.49Å; K547-E551 IonicContact NZ-OE1 2.68Å; K547-E551 WeakPolarHBondContact O-CG 3.35Å; K547-E551 PolarHBondContact O-N 3.36Å; E551-S554 PolarHBondContact O-N 3.37Å; E551-A555 PolarHBondContact O-N 3.35Å
552H67.1Low64.1Low116 Ų11687.8 Ų87.854%0.53746%0.463SS..Hα-helixtrans-67.8-38.7178.5-158.7-77.7000112.8L548 Y549 A555 M556L548-H552 WeakPolarHBondContact O-CB 3.48Å; L548-H552 PolarHBondContact O-N 3.14Å; Y549-H552 PolarHBondContact O-N 3.35Å; H552-A555 PolarHBondContact O-N 3.39Å; H552-M556 WeakPolarHBondContact O-CG 3.32Å; H552-M556 PolarHBondContact O-N 3.2Å
553A65.8Low62.3Low34 Ų3495.5 Ų95.528%0.28150%0.496SS..Hα-helixtrans-66.1-39.3174.100000111.7F369 Y549 E550 M556 N557F369-A553 HydrophobicContact CE2-CB 4.18Å; F369-A553 HydrophobicContact CZ-CB 3.82Å; Y549-A553 VanDerWaalsContact O-CB 3.27Å; Y549-A553 WeakPolarHBondContact O-CB 3.44Å; Y549-A553 PolarHBondContact O-N 3.36Å; E550-A553 PolarHBondContact O-N 3.46Å; A553-M556 PolarHBondContact O-N 3.37Å; A553-N557 WeakPolarHBondContact O-CB 3.39Å; A553-N557 PolarHBondContact O-N 3.11Å
554S68.5Low60.4Low74 Ų7495.5 Ų95.552%0.51750%0.502SS..Hα-helixtrans-61.9-46.1174-1680000111.4E550 E551 M556 N557 T558E550-S554 WeakPolarHBondContact O-CB 3.42Å; E550-S554 PolarHBondContact O-N 2.93Å; E551-S554 PolarHBondContact O-N 3.37Å; S554-M556 PolarHBondContact O-N 3.4Å; S554-N557 PolarHBondContact O-N 2.82Å; S554-N557 VanDerWaalsContact O-N 3.16Å; S554-T558 PolarHBondContact O-N 2.91Å; S554-T558 PolarHBondContact O-OG1 3.11Å; S554-T558 VanDerWaalsContact O-OG1 3.14Å
555A64.6Low58.2Low48 Ų4898.1 Ų98.140%0.39752%0.52SS..Hα-helixtrans-61.3-41.7177.200000113E551 H552 T558 N559E551-A555 PolarHBondContact O-N 3.35Å; H552-A555 PolarHBondContact O-N 3.39Å; A555-T558 WeakPolarHBondContact CA-OG1 3.46Å; A555-T558 PolarHBondContact O-OG1 3.38Å; A555-N559 PolarHBondContact O-N 3.27Å; A555-N559 PolarHBondContact O-ND2 3.44Å
556M58.7Low56.3Low104 Ų104101.1 Ų101.151%0.51255%0.546SS..Hα-helixtrans-62.2-44.2172.7-76.9172.1143.300111.7H552 A553 S554 T558 N559 I560H552-M556 WeakPolarHBondContact O-CG 3.32Å; H552-M556 PolarHBondContact O-N 3.2Å; A553-M556 PolarHBondContact O-N 3.37Å; S554-M556 PolarHBondContact O-N 3.4Å; M556-T558 PolarHBondContact O-N 3.04Å; M556-N559 PolarHBondContact O-N 3.35Å; M556-I560 WeakPolarHBondContact O-CG1 3.45Å; M556-I560 PolarHBondContact O-N 3.27Å
557N55.3Low54.3Low105 Ų105106 Ų10656%0.56157%0.57SS**Hα-helixtrans-68-36.7-178.6-147.928.3000112.1A553 S554 N559 I560 T561A553-N557 WeakPolarHBondContact O-CB 3.39Å; A553-N557 PolarHBondContact O-N 3.11Å; S554-N557 PolarHBondContact O-N 2.82Å; S554-N557 VanDerWaalsContact O-N 3.16Å; N557-N559 VanDerWaalsContact C-N 3.32Å; N557-N559 PolarHBondContact O-N 3.34Å; N557-I560 PolarHBondContact O-N 3.09Å; N557-T561 PolarHBondContact O-N 3.27Å; N557-T561 PolarHBondContact O-OG1 3.2Å
558T56.1Low52.1Low79 Ų79105.2 Ų105.249%0.48558%0.578SS.*Hα-helixtrans-62.9-37.3172.244.30000112.6S554 A555 M556 T561 A562S554-T558 PolarHBondContact O-N 2.91Å; S554-T558 PolarHBondContact O-OG1 3.11Å; S554-T558 VanDerWaalsContact O-OG1 3.14Å; A555-T558 WeakPolarHBondContact CA-OG1 3.46Å; A555-T558 PolarHBondContact O-OG1 3.38Å; M556-T558 PolarHBondContact O-N 3.04Å; T558-T561 WeakPolarHBondContact CA-OG1 3.41Å; T558-T561 PolarHBondContact O-N 3.3Å; T558-T561 PolarHBondContact O-OG1 3.32Å; T558-A562 PolarHBondContact O-N 3.43Å; T558-A562 VanDerWaalsContact O-N 3.16Å
559N46.5Very low50.1Low105 Ų105108 Ų10856%0.56159%0.592SS**Hα-helixtrans-67.7-38.2175-73-20000111.7A555 M556 N557 A562 F563A555-N559 PolarHBondContact O-N 3.27Å; A555-N559 PolarHBondContact O-ND2 3.44Å; M556-N559 PolarHBondContact O-N 3.35Å; N557-N559 VanDerWaalsContact C-N 3.32Å; N557-N559 PolarHBondContact O-N 3.34Å; N559-A562 PolarHBondContact O-N 3.45Å; N559-F563 WeakPolarHBondContact O-CD2 3.37Å
560I44.6Very low48.2Very low106 Ų106109.4 Ų109.454%0.54461%0.614SS.*Hα-helixtrans-62.8-43175.2-67165.4000110.9M556 N557 A562 F563M556-I560 WeakPolarHBondContact O-CG1 3.45Å; M556-I560 PolarHBondContact O-N 3.27Å; N557-I560 PolarHBondContact O-N 3.09Å; I560-A562 VanDerWaalsContact C-N 3.25Å; I560-A562 PolarHBondContact O-N 2.93Å; I560-F563 PolarHBondContact O-N 3.47Å
561T42.7Very low46.3Very low107 Ų107111.6 Ų111.666%0.65663%0.629SS**Hα-helixtrans-67.2-21.4175.746.60000114.4N557 T558N557-T561 PolarHBondContact O-N 3.27Å; N557-T561 PolarHBondContact O-OG1 3.2Å; T558-T561 WeakPolarHBondContact CA-OG1 3.41Å; T558-T561 PolarHBondContact O-N 3.3Å; T558-T561 PolarHBondContact O-OG1 3.32Å
562A44Very low44.5Very low77 Ų77113.2 Ų113.264%0.63665%0.646SS**Hα-helixtrans-80.2-15.4178.800000113.8T558 N559 I560T558-A562 PolarHBondContact O-N 3.43Å; T558-A562 VanDerWaalsContact O-N 3.16Å; N559-A562 PolarHBondContact O-N 3.45Å; I560-A562 VanDerWaalsContact C-N 3.25Å; I560-A562 PolarHBondContact O-N 2.93Å
563F36.9Very low42.7Very low180 Ų180115.6 Ų115.679%0.78966%0.662SS**SBendtrans-111.82.1-171.7-87.1-81.7000115.7N559 I560N559-F563 WeakPolarHBondContact O-CD2 3.37Å; I560-F563 PolarHBondContact O-N 3.47Å
564H32.7Very low41.1Very low150 Ų150118.7 Ų118.769%0.69468%0.682SS**  trans-111.1113.7178.4-111.8-72.8000113V566H564-V566 PolarHBondContact O-N 3.29Å
565P31.2Very low39.6Very low114 Ų114122.9 Ų122.974%0.7469%0.693SS**  trans-72.5120.1170.329.2-32000110M567P565-M567 PolarHBondContact O-N 3.37Å
566V33.2Very low38Very low136 Ų136128.5 Ų128.582%0.82471%0.711SS**  trans-77.2112.6179.8179.40000110.2H564H564-V566 PolarHBondContact O-N 3.29Å
567M30.6Very low36.8Very low164 Ų164127.8 Ų127.881%0.80872%0.716SS**  trans-105.5118166.8-81.2-75.8-80.400109.5P565P565-M567 PolarHBondContact O-N 3.37Å
568P29.9Very low35.9Very low110 Ų110129.6 Ų129.671%0.71473%0.731SS**  trans-83.6116.7-179.431.5-31.8000111.1
569L32.3Very low34.8Very low161 Ų161129.3 Ų129.384%0.84374%0.744SS**  trans-99.696.5171-71.2178.7000111
570S27.1Very low34.3Very low115 Ų115133.3 Ų133.380%0.80476%0.756SS**  trans-81.3113.216454.10000110.2
571L31.9Very low33.8Very low161 Ų161133.9 Ų133.984%0.84376%0.76SS**  trans-141.3125.3167.1-97.9166.2000111
572T34Very low33.3Very low132 Ų132136.2 Ų136.281%0.8177%0.767SS**  trans-88.8139.4-178.546.60000111.7
573N29.8Very low32.8Very low165 Ų165136 Ų13688%0.88277%0.773SS**  trans-68.6141172.4-78.9-26.5000113.2
574S32.2Very low32.5Very low100 Ų100133.5 Ų133.570%0.69977%0.772SS**  trans-171.4127.9142.5410000114.4
575H38Very low32.5Very low161 Ų161133.8 Ų133.875%0.74578%0.779SS**  trans60.1115.5152.1-67.1-72.3000119.3
576E31.1Very low32.6Very low167 Ų167134.6 Ų134.678%0.7878%0.775SS**  69.4138.688.8-78.4-175.4139.100114.6
577S33.2Very low32.6Very low88 Ų88135.7 Ų135.762%0.61578%0.777SS**  cis-167.7167.5-2.857.70000111.5
578T35.4Very low32.6Very low144 Ų144132.8 Ų132.888%0.88378%0.779SS**  trans66.1151164.572.20000118.5
579G33.4Very low32.6Very low72 Ų72131.1 Ų131.174%0.74278%0.781SS**  trans170.7-14.2165.600000123.9
580K36.1Very low32.6Very low189 Ų189128.3 Ų128.382%0.82278%0.775SS**  trans60.5114.8154.6-162.8171.6-176.1-179.80120.2
581N33.3Very low32.8Very low118 Ų118128 Ų12863%0.63177%0.769SS**  trans83.9123.3137.1-74.35.1000124.7
582I32.7Very low32.7Very low156 Ų156127 Ų12780%0.876%0.761SS**  68.5123.3126.2-56.4166.3000118.7
583G33.7Very low32.6Very low74 Ų74128.4 Ų128.476%0.76376%0.756SS**  trans174.675.1165.500000114.2
584V31.5Very low32.6Very low127 Ų127130.6 Ų130.677%0.7775%0.752SS**  trans-73.6130.9172.6172.10000109.9
585N32.8Very low32.6Very low156 Ų156131.5 Ų131.583%0.83475%0.754SS**  trans-157.2156.6130.9-131.6-24.1000115.7
586I31.9Very low32.4Very low130 Ų130128.5 Ų128.567%0.66775%0.746SS**  trans-114.6137-172.4-55153000107.2
587N32.9Very low32.6Very low160 Ų160125.7 Ų125.786%0.85675%0.745SS**  trans-176.8145.5132.3-99.6-21.1000114.4
588A30.9Very low32.8Very low103 Ų103128.3 Ų128.385%0.85175%0.751SS**  trans-76.7154.8168.400000111.2
589G29.4Very low32.8Very low74 Ų74129.5 Ų129.576%0.76375%0.748SS**  trans-179.674.2-179.100000117.2
590S32.7Very low32.9Very low103 Ų103131 Ų13172%0.7275%0.747SS**  trans65.8122.6133.4-148.30000122.3
591T31Very low32.9Very low109 Ų109127.2 Ų127.267%0.66975%0.745SS**  trans74128.7131.746.10000124.6
592M29.8Very low32.9Very low138 Ų138129 Ų12968%0.6875%0.754SS**  101127.5125.8-83.1162.479.900122.1
593K33Very low33.4Very low162 Ų162125.8 Ų125.870%0.70474%0.743SS**  trans73.6149.4143.8-73.3172.1173.5170.80118.1
594R30.6Very low33.4Very low212 Ų212128.7 Ų128.780%0.874%0.741SS**  cis-177.5158.6-25-139.5-176.4-166.6158.23.8107.6
595T31.7Very low33.3Very low119 Ų119129.6 Ų129.673%0.7374%0.741SS**  trans73.1145.5143.4-64.20000118.7
596V34.1Very low33.3Very low98 Ų98129 Ų12959%0.59474%0.744SS**  cis-169.6150.8-18.1138.70000108.4I598V596-I598 HydrophobicContact CG1-CD1 3.4Å; V596-I598 VanDerWaalsContact CG1-CD1 3.4Å; V596-I598 HydrophobicContact CG1-CG1 3.95Å
597S34.6Very low33.3Very low108 Ų108128.5 Ų128.576%0.75575%0.747SS**  trans168110.9137.4-74.60000109.6
598I36.8Very low33.3Very low143 Ų143128 Ų12873%0.73374%0.744SS**  65.4122.868.9-47.9158.4000110.4V596V596-I598 HydrophobicContact CG1-CD1 3.4Å; V596-I598 VanDerWaalsContact CG1-CD1 3.4Å; V596-I598 HydrophobicContact CG1-CG1 3.95Å
599M35.7Very low33.6Very low169 Ų169128.9 Ų128.983%0.83374%0.741SS**  cis-140.9143.346.3-65170.574.600111.8
600S34.7Very low33.9Very low103 Ų103134.6 Ų134.672%0.7275%0.745SS**  64.4135.482.7-146.20000114.9
601S37.3Very low34.1Very low109 Ų109135.8 Ų135.876%0.76275%0.748SS**  cis-156.4161.714.1-20.50000113.2
602N33.5Very low34.3Very low155 Ų155135.5 Ų135.583%0.82975%0.751SS**  trans-93.6-163.8173.4-141.46.1000109.4
603P43Very low34.6Very low89 Ų89134.8 Ų134.858%0.57876%0.758SS**  cis-145.8-169.3-6.540.7-18.4000117.6
604N32.8Very low35.1Very low135 Ų135136.4 Ų136.472%0.72279%0.789SS**  trans94.5127.5141.8-74.8-11.2000124.3
605L29.8Very low35.3Very low146 Ų146132.6 Ų132.676%0.76479%0.789SS**  trans26.4131.4143.7-68.883.9000121
606T33.7Very low35.5Very low145 Ų145133.3 Ų133.389%0.8979%0.792SS**  -175.9171.8105.8260000112.8
607T32.2Very low35.6Very low118 Ų118135.3 Ų135.372%0.72480%0.803SS**  trans-97.7174.3-167.247.50000115
608N30.9Very low35.6Very low149 Ų149136.9 Ų136.980%0.79781%0.806SS**  trans88.5143.1166-60-16.2000117.7
609P37.9Very low35.6Very low123 Ų123136.5 Ų136.580%0.79981%0.81SS**  -133.9142.7102.237.3-29.2000114.4
610K35.3Very low35.5Very low193 Ų193134.3 Ų134.384%0.83981%0.809SS**  trans-176.1156.7146.7-105.7161-173.4179.80111.6
611T38.4Very low35.6Very low128 Ų128136.6 Ų136.679%0.78582%0.815SS**  trans58.1106.8173.7530000116.4
612S34Very low35.5Very low104 Ų104138.7 Ų138.773%0.72782%0.819SS**  90.9110.152.169.70000114.3
613C37.1Very low35.6Very low122 Ų122137.3 Ų137.382%0.82482%0.818SS**  trans-178.5147.7136.1-104.40000110.8
614S42.6Very low35Very low196 Ų196141.7 Ų141.7100%1.37184%0.84SS**  trans560176.551.10000117.5

Retrieved 614 of 614 residues in 248.3 ms (Link to these results)

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