A0A077Z7T0_TRITR Loading...

Transcription initiation factor IIF subunit alpha

TFIIF is a general transcription initiation factor that binds to RNA polymerase II and helps to recruit it to the initiation complex in collaboration with TFIIB. It promotes transcription elongation.

AlphaFold DB , UniProt , Accession A0A077Z7T0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 497 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
1M45.1Very low77.3Confident242 Ų242138.6 Ų138.6100%1.19275%0.752SS**  0109.20-68-161.4169.700107.6A3M1-A3 PolarHBondContact O-N 2.77Å; M1-A3 VanDerWaalsContact O-N 3.12Å
2S57.1Low78.8Confident122 Ų122133.4 Ų133.485%0.85373%0.727SS**  trans-64.8110.7170.752.80000107.1S4S2-S4 PolarHBondContact O-N 3.27Å; S2-S4 VanDerWaalsContact O-N 3.1Å
3A71.8Confident79.9Confident94 Ų94132.2 Ų132.278%0.77771%0.706SS**  trans-51.8122.6169.200000107.3M1 S5M1-A3 PolarHBondContact O-N 2.77Å; M1-A3 VanDerWaalsContact O-N 3.12Å; A3-S5 PolarHBondContact O-N 3.1Å
4S68.7Low80.9Confident96 Ų96129.2 Ų129.267%0.67169%0.694SS**  trans-48.7128.1175.549.60000108.9S2 T6S2-S4 PolarHBondContact O-N 3.27Å; S2-S4 VanDerWaalsContact O-N 3.1Å; S4-T6 VanDerWaalsContact C-N 3.27Å; S4-T6 PolarHBondContact O-N 3.12Å
5S74Confident81.6Confident115 Ų115123.3 Ų123.380%0.80467%0.665SS**  trans-67.881.7-176.558.30000111.3A3A3-S5 PolarHBondContact O-N 3.1Å
6T83.3Confident82Confident109 Ų109128.1 Ų128.167%0.66968%0.682SS**  trans-76.5120.916548.50000107.7S4S4-T6 VanDerWaalsContact C-N 3.27Å; S4-T6 PolarHBondContact O-N 3.12Å
7R85.5Confident82.2Confident240 Ų240123.6 Ų123.691%0.90666%0.658SS**  trans-90.8121.8173.1-67.9-178.5179.3171.5-0.1107.8
8E87.9Confident82.6Confident133 Ų133119.4 Ų119.462%0.62164%0.64SS**  trans-114.5135174.9-68.1177.2179.100108.6F10E8-F10 HydrophobicContact CB-CD2 4.4Å; E8-F10 HydrophobicContact CB-CE2 3.53Å; E8-F10 HydrophobicContact CB-CZ 3.78Å; E8-F10 VanDerWaalsContact OE2-CZ 3.32Å; E8-F10 WeakPolarHBondContact OE2-CZ 3.32Å
9E90.1Very high82.6Confident182 Ų182119.5 Ų119.585%0.8565%0.648SS**  trans-102.1132.8177.3-67.6-177.2-178.500109.7
10F93Very high82.7Confident80 Ų80122.7 Ų122.735%0.35166%0.658SS.*  trans-124.4141-176.2-64.3-84.6000111E8 N130 F132E8-F10 HydrophobicContact CB-CD2 4.4Å; E8-F10 HydrophobicContact CB-CE2 3.53Å; E8-F10 HydrophobicContact CB-CZ 3.78Å; E8-F10 VanDerWaalsContact OE2-CZ 3.32Å; E8-F10 WeakPolarHBondContact OE2-CZ 3.32Å; F10-N130 HydrophobicContact CD1-CB 4.26Å; F10-F132 HydrophobicContact CB-CD2 3.92Å; F10-F132 HydrophobicContact CB-CE2 4.07Å; F10-F132 AromaticContact CD1-CD2 3.99Å; F10-F132 HydrophobicContact CD1-CD2 3.99Å; F10-F132 AromaticContact CD1-CE2 3.45Å; F10-F132 HydrophobicContact CD1-CE2 3.45Å; F10-F132 VanDerWaalsContact CD1-CE2 3.45Å; F10-F132 HydrophobicContact CD2-CE2 4.34Å; F10-F132 AromaticContact CE1-CE2 3.94Å; F10-F132 HydrophobicContact CE1-CE2 3.94Å; F10-F132 HydrophobicContact CG-CD2 4.08Å; F10-F132 AromaticContact CG-CE2 3.7Å; F10-F132 HydrophobicContact CG-CE2 3.7Å
11I93.8Very high82.9Confident112 Ų112122.8 Ų122.857%0.57466%0.655SS**EExtended strand (participates in β ladder)trans-89.1121.1173-59.6173.9000108.2R13 N130 I131 F132I11-R13 HydrophobicContact CG2-CG 4.38Å; I11-N130 PolarHBondContact N-O 3.21Å; I11-I131 WeakPolarHBondContact O-CA 3.31Å; I11-F132 PolarHBondContact O-N 3.31Å
12V95.1Very high85.1Confident76 Ų76118.1 Ų118.146%0.46163%0.628SS.*EExtended strand (participates in β ladder)trans-100.2121.4173.8179.70000109.1F124 F132 A134V12-F124 HydrophobicContact CB-CE1 4.37Å; V12-F124 HydrophobicContact CG1-CD1 4.13Å; V12-F124 HydrophobicContact CG1-CE1 3.53Å; V12-F124 HydrophobicContact CG1-CZ 4.49Å; V12-F124 HydrophobicContact CG2-CD1 4.33Å; V12-F124 HydrophobicContact CG2-CE1 3.86Å; V12-F132 CarbonylContact C-O 3.55Å; V12-F132 WeakPolarHBondContact CA-O 3.36Å; V12-F132 HydrophobicContact CG2-CB 4.43Å; V12-A134 HydrophobicContact CG1-CB 3.81Å
13R94.1Very high86.8Confident118 Ų118114 Ų11445%0.44560%0.597SS.*EExtended strand (participates in β ladder)trans-104.5148.4171.2-55.6-174.7-57.7-166.30.7109.3I11 P15 I131 F132 D133 A134I11-R13 HydrophobicContact CG2-CG 4.38Å; R13-P15 WeakPolarHBondContact O-CD 3.24Å; R13-I131 HydrophobicContact CG-CG2 4.24Å; R13-F132 PolarHBondContact N-O 3Å; R13-D133 IonicContact CZ-OD1 3.28Å; R13-D133 VanDerWaalsContact CZ-OD1 3.28Å; R13-D133 IonicContact NE-OD1 2.83Å; R13-D133 PolarHBondContact NE-OD1 3.28Å; R13-D133 IonicContact NH2-OD1 2.86Å; R13-D133 PolarHBondContact NH2-OD1 3.47Å; R13-D133 IonicContact NH2-OD2 3.09Å; R13-D133 PolarHBondContact NH2-OD2 3.35Å; R13-D133 VanDerWaalsContact NH2-OD2 3.09Å; R13-D133 CarbonylContact O-C 3.54Å; R13-D133 WeakPolarHBondContact O-CA 2.98Å; R13-A134 PolarHBondContact O-N 2.9Å
14V94Very high87.8Confident90 Ų90111.5 Ų111.555%0.54557%0.573SS.*  trans-114.996.3172.1176.30000107.6W122 A134V14-W122 HydrophobicContact CB-CZ3 4.48Å; V14-W122 HydrophobicContact CG1-CH2 3.91Å; V14-W122 HydrophobicContact CG1-CZ3 3.66Å; V14-W122 HydrophobicContact CG2-CH2 4.39Å; V14-W122 HydrophobicContact CG2-CZ3 4Å; V14-A134 HydrophobicContact CG2-CB 4.24Å
15P90.7Very high88.9Confident40 Ų40109.1 Ų109.126%0.2655%0.552SS.*PPolyproline II helixtrans-67.1140.3175.1-18.432.3000111R13 L17 D133 Y135R13-P15 WeakPolarHBondContact O-CD 3.24Å; P15-L17 WeakPolarHBondContact O-CD1 3.14Å; P15-L17 PolarHBondContact O-N 3.09Å; P15-D133 HydrophobicContact CG-CB 3.89Å; P15-Y135 HydrophobicContact CB-CE1 4.17Å; P15-Y135 HydrophobicContact CG-CE1 4.07Å
16E88.5Confident89.9Confident200 Ų200107.2 Ų107.294%0.93553%0.529SS*.PPolyproline II helixtrans-75.6119.4169.6-65.9-175.9175.900109.4
17L85.4Confident90.4Very high53 Ų53105.8 Ų105.828%0.27751%0.514SS..PPolyproline II helixtrans-83144.6174.4-69.481000110.3P15 Q21 V23 Y135P15-L17 WeakPolarHBondContact O-CD1 3.14Å; P15-L17 PolarHBondContact O-N 3.09Å; L17-Q21 HydrophobicContact CB-CB 4.45Å; L17-Q21 HydrophobicContact CD2-CB 4.3Å; L17-V23 HydrophobicContact CD2-CG2 3.69Å; L17-Y135 HydrophobicContact CD1-CD1 3.48Å; L17-Y135 VanDerWaalsContact CD1-CD1 3.48Å; L17-Y135 HydrophobicContact CD1-CE1 4.04Å; L17-Y135 HydrophobicContact CD2-CD1 3.96Å; L17-Y135 HydrophobicContact CG-CD1 3.97Å; L17-Y135 HydrophobicContact CG-CE1 4.27Å
18S88.5Confident90.8Very high48 Ų4897 Ų9734%0.33648%0.482SS..PPolyproline II helixtrans-59.7148.3166.562.50000110.5E20 Q21S18-E20 PolarHBondContact O-N 3.24Å; S18-Q21 PolarHBondContact O-N 3.42Å; S18-Q21 WeakPolarHBondContact OG-CB 2.96Å; S18-Q21 VanDerWaalsContact OG-CD 3.23Å; S18-Q21 WeakPolarHBondContact OG-CG 3.13Å; S18-Q21 PolarHBondContact OG-OE1 2.87Å
19P83.8Confident90.9Very high121 Ų12191.7 Ų91.779%0.78646%0.464SS*.THydrogen-bonded Turntrans-62.7-17-177.825.3-35000113.8
20E83.7Confident90.9Very high183 Ų18386.8 Ų86.886%0.85546%0.462SS*.THydrogen-bonded Turntrans-83.2-25.2175.9-60.5-175.5172.200112.6S18S18-E20 PolarHBondContact O-N 3.24Å
21Q88.1Confident90.7Very high124 Ų12490 Ų9058%0.57948%0.483SS*.  trans-90.4120.6178.5-72.5172.8-30.700110L17 S18L17-Q21 HydrophobicContact CB-CB 4.45Å; L17-Q21 HydrophobicContact CD2-CB 4.3Å; S18-Q21 PolarHBondContact O-N 3.42Å; S18-Q21 WeakPolarHBondContact OG-CB 2.96Å; S18-Q21 VanDerWaalsContact OG-CD 3.23Å; S18-Q21 WeakPolarHBondContact OG-CG 3.13Å; S18-Q21 PolarHBondContact OG-OE1 2.87Å
22K89.8Confident90.3Very high144 Ų14486.6 Ų86.663%0.62647%0.465SS*.  trans-127.8130.8176.5-63.6-178-177.5-179.30109.2
23V92.3Very high89.8Confident35 Ų3585.4 Ų85.421%0.21247%0.469CS..EExtended strand (participates in β ladder)trans-87.2123.5173.6-169.50000108.2L17 I123 Y135 S138L17-V23 HydrophobicContact CD2-CG2 3.69Å; V23-I123 HydrophobicContact CG1-CD1 3.47Å; V23-I123 VanDerWaalsContact CG1-CD1 3.47Å; V23-Y135 HydrophobicContact CG2-CD1 4.43Å; V23-Y135 HydrophobicContact CG2-CG 4.33Å; V23-S138 PolarHBondContact O-N 2.65Å
24T92.7Very high89.5Confident43 Ų4381.1 Ų81.126%0.26446%0.456SS..EExtended strand (participates in β ladder)trans-126.2147.3-179.558.70000109.2E139 Y141T24-E139 VanDerWaalsContact CA-O 3.31Å; T24-E139 WeakPolarHBondContact CA-O 3.12Å; T24-E139 HydrophobicContact CG2-CB 4.13Å; T24-Y141 HydrophobicContact CG2-CE2 4.28Å
25I93.6Very high89.1Confident46 Ų4680.7 Ų80.724%0.23645%0.45CS..EExtended strand (participates in β ladder)trans-99.4131.8177.6-61.1176.9000108.8I123 V137 E139 W140 Y141I25-I123 HydrophobicContact CD1-CD1 4.42Å; I25-I123 HydrophobicContact CG1-CD1 4.03Å; I25-V137 HydrophobicContact CD1-CB 4.42Å; I25-V137 HydrophobicContact CD1-CG1 3.76Å; I25-V137 HydrophobicContact CD1-CG2 3.82Å; I25-V137 HydrophobicContact CG1-CG1 3.75Å; I25-V137 HydrophobicContact CG1-CG2 4.15Å; I25-E139 PolarHBondContact N-O 2.99Å; I25-W140 HydrophobicContact CB-CG 4.14Å; I25-W140 HydrophobicContact CG2-CG 4.36Å; I25-W140 VanDerWaalsContact O-CD1 3.29Å; I25-Y141 PolarHBondContact O-N 3.24Å
26F93.9Very high88.9Confident75 Ų7583.2 Ų83.233%0.32947%0.465SS..EExtended strand (participates in β ladder)trans-107.8109.6170.4-60.8-24.8000109.2F28 L44 Y141 F143F26-F28 HydrophobicContact CB-CE2 4.38Å; F26-L44 HydrophobicContact CE2-CD2 3.71Å; F26-L44 HydrophobicContact CZ-CD2 3.69Å; F26-Y141 HydrophobicContact CD1-CD2 4.12Å; F26-Y141 HydrophobicContact CD1-CG 4.46Å; F26-Y141 AromaticContact CE1-CD2 3.85Å; F26-Y141 HydrophobicContact CE1-CD2 3.85Å; F26-Y141 HydrophobicContact CE1-CG 4.41Å; F26-F143 HydrophobicContact CB-CD2 3.96Å; F26-F143 HydrophobicContact CB-CE2 3.58Å; F26-F143 AromaticContact CD1-CE2 3.52Å; F26-F143 HydrophobicContact CD1-CE2 3.52Å; F26-F143 HydrophobicContact CD1-CZ 4.16Å; F26-F143 HydrophobicContact CD2-CE2 4.34Å; F26-F143 HydrophobicContact CE1-CE2 4.26Å; F26-F143 HydrophobicContact CG-CD2 4.42Å; F26-F143 AromaticContact CG-CE2 3.56Å; F26-F143 HydrophobicContact CG-CE2 3.56Å; F26-F143 HydrophobicContact CG-CZ 4.21Å
27K93.5Very high88.8Confident79 Ų7981.8 Ų81.834%0.34346%0.462SS..EExtended strand (participates in β ladder)trans-98.2133-179.7168.8-171.5-163.4173.10110.7W140 Y141 F143K27-W140 HydrophobicContact CB-CZ2 4.22Å; K27-W140 HydrophobicContact CD-CZ2 3.65Å; K27-W140 HydrophobicContact CG-CZ2 4.33Å; K27-Y141 PolarHBondContact N-O 3.06Å; K27-F143 WeakPolarHBondContact O-CB 3.48Å; K27-F143 PolarHBondContact O-N 3.44Å
28F93.8Very high88.9Confident54 Ų5485.6 Ų85.624%0.23748%0.476CS..EExtended strand (participates in β ladder)trans-112138.3171-60.5-84.2000108.8F26 V34 W39 L97 Y107 F143F26-F28 HydrophobicContact CB-CE2 4.38Å; F28-V34 HydrophobicContact CB-CB 4.38Å; F28-V34 HydrophobicContact CB-CG2 4.28Å; F28-V34 HydrophobicContact CD1-CG1 4.43Å; F28-V34 HydrophobicContact CD1-CG2 4.09Å; F28-V34 HydrophobicContact CG-CB 4.42Å; F28-V34 HydrophobicContact CG-CG1 4.32Å; F28-V34 HydrophobicContact CG-CG2 4.31Å; F28-W39 AromaticContact CE1-CH2 3.91Å; F28-W39 HydrophobicContact CE1-CH2 3.91Å; F28-W39 HydrophobicContact CE2-CH2 4.32Å; F28-W39 AromaticContact CZ-CH2 3.68Å; F28-W39 HydrophobicContact CZ-CH2 3.68Å; F28-W39 HydrophobicContact CZ-CZ3 4.21Å; F28-L97 HydrophobicContact CE1-CD2 3.82Å; F28-L97 HydrophobicContact CZ-CD2 3.71Å; F28-Y107 HydrophobicContact CE1-CG 4.41Å; F28-F143 HydrophobicContact CD1-CB 3.67Å; F28-F143 HydrophobicContact CD1-CG 4.35Å; F28-F143 HydrophobicContact CE1-CB 3.62Å; F28-F143 HydrophobicContact CE1-CD1 4.28Å; F28-F143 HydrophobicContact CE1-CD2 4.34Å; F28-F143 AromaticContact CE1-CG 3.82Å; F28-F143 HydrophobicContact CE1-CG 3.82Å; F28-F143 HydrophobicContact CZ-CB 4.41Å; F28-F143 HydrophobicContact CZ-CD2 4.35Å; F28-F143 HydrophobicContact CZ-CG 4.24Å
29G90.6Very high88.9Confident23 Ų2385.6 Ų85.624%0.23747%0.469CS..  trans-64.8139.8170.800000111.1N31 L32G29-N31 PolarHBondContact O-N 2.76Å; G29-L32 WeakPolarHBondContact O-CB 3.39Å; G29-L32 VanDerWaalsContact O-CD1 3.31Å; G29-L32 WeakPolarHBondContact O-CD1 3.35Å; G29-L32 PolarHBondContact O-N 3.11Å
30G89.8Confident89Confident79 Ų7986 Ų8681%0.81446%0.464SS*.G310 helixtrans-60.5-26.6177.500000113.2L32 G33G30-L32 PolarHBondContact O-N 2.97Å; G30-G33 PolarHBondContact O-N 3.09Å
31N89.3Confident89.3Confident148 Ų14883.6 Ų83.679%0.79145%0.453SS*.G310 helixtrans-66-15.917562.6-22.4000114.2G29G29-N31 PolarHBondContact O-N 2.76Å
32L86Confident89.5Confident39 Ų3981 Ų8120%0.20445%0.445CS..G310 helixtrans-81.2-16.2177.5-69.4106.2000113.2G29 G30 V34 Y107 A145G29-L32 WeakPolarHBondContact O-CB 3.39Å; G29-L32 VanDerWaalsContact O-CD1 3.31Å; G29-L32 WeakPolarHBondContact O-CD1 3.35Å; G29-L32 PolarHBondContact O-N 3.11Å; G30-L32 PolarHBondContact O-N 2.97Å; L32-V34 VanDerWaalsContact C-N 3.3Å; L32-V34 HydrophobicContact CB-CG2 3.67Å; L32-V34 PolarHBondContact O-N 2.86Å; L32-Y107 HydrophobicContact CD2-CD1 3.7Å; L32-Y107 HydrophobicContact CD2-CE1 3.46Å; L32-Y107 VanDerWaalsContact CD2-CE1 3.46Å; L32-A145 HydrophobicContact CD2-CB 3.58Å
33G83.8Confident89.6Confident51 Ų5176.8 Ų76.853%0.52643%0.432SS..  trans55.943.6-17800000112.7G30 D35G30-G33 PolarHBondContact O-N 3.09Å; G33-D35 PolarHBondContact O-N 2.83Å
34V87.1Confident89.7Confident29 Ų2978 Ų7818%0.17644%0.437CS..  trans-79.5108.6-175.5172.90000110.4F28 L32 V36 W39 Y107F28-V34 HydrophobicContact CB-CB 4.38Å; F28-V34 HydrophobicContact CB-CG2 4.28Å; F28-V34 HydrophobicContact CD1-CG1 4.43Å; F28-V34 HydrophobicContact CD1-CG2 4.09Å; F28-V34 HydrophobicContact CG-CB 4.42Å; F28-V34 HydrophobicContact CG-CG1 4.32Å; F28-V34 HydrophobicContact CG-CG2 4.31Å; L32-V34 VanDerWaalsContact C-N 3.3Å; L32-V34 HydrophobicContact CB-CG2 3.67Å; L32-V34 PolarHBondContact O-N 2.86Å; V34-V36 HydrophobicContact CG1-CG2 4.21Å; V34-W39 HydrophobicContact CB-CZ2 4.46Å; V34-W39 HydrophobicContact CG1-CH2 3.62Å; V34-W39 HydrophobicContact CG1-CZ2 3.21Å; V34-Y107 HydrophobicContact CG2-CE1 4.17Å
35D86.5Confident89.7Confident81 Ų8180.5 Ų80.543%0.43345%0.448SS..  trans-96.3100.2170-65-32.1000110G33 I37 K38G33-D35 PolarHBondContact O-N 2.83Å; D35-I37 PolarHBondContact O-N 3.21Å; D35-K38 HydrophobicContact CB-CB 4.46Å; D35-K38 HydrophobicContact CB-CD 3.83Å; D35-K38 HydrophobicContact CB-CG 3.95Å; D35-K38 PolarHBondContact O-N 2.87Å; D35-K38 VanDerWaalsContact O-N 3.09Å; D35-K38 VanDerWaalsContact OD2-CE 3.24Å; D35-K38 WeakPolarHBondContact OD2-CE 3.35Å; D35-K38 IonicContact OD2-NZ 2.65Å; D35-K38 PolarHBondContact OD2-NZ 2.91Å
36V85.5Confident89.6Confident92 Ų9280.3 Ų80.356%0.55845%0.445SS*.G310 helixtrans-61-28.8-178.1-174.20000112V34 K38 W39V34-V36 HydrophobicContact CG1-CG2 4.21Å; V36-K38 PolarHBondContact O-N 2.81Å; V36-W39 HydrophobicContact CG1-CE3 4.25Å; V36-W39 PolarHBondContact O-N 3.32Å
37I88.1Confident89.3Confident170 Ų17078.7 Ų78.787%0.87244%0.438SS*.G310 helixtrans-63.4-26.3178.7-58.1172.2000111.9D35 W39D35-I37 PolarHBondContact O-N 3.21Å; I37-W39 VanDerWaalsContact C-N 3.31Å; I37-W39 PolarHBondContact O-N 2.83Å
38K86.6Confident88.8Confident133 Ų13380.1 Ų80.158%0.57845%0.449SS*.G310 helixtrans-82.2-6.4-177.8-63.9-179.5-177.8160.30113.4D35 V36D35-K38 HydrophobicContact CB-CB 4.46Å; D35-K38 HydrophobicContact CB-CD 3.83Å; D35-K38 HydrophobicContact CB-CG 3.95Å; D35-K38 PolarHBondContact O-N 2.87Å; D35-K38 VanDerWaalsContact O-N 3.09Å; D35-K38 VanDerWaalsContact OD2-CE 3.24Å; D35-K38 WeakPolarHBondContact OD2-CE 3.35Å; D35-K38 IonicContact OD2-NZ 2.65Å; D35-K38 PolarHBondContact OD2-NZ 2.91Å; V36-K38 PolarHBondContact O-N 2.81Å
39W87.7Confident88.1Confident49 Ų4979.1 Ų79.119%0.18645%0.446CS..  trans-87.6118.3-173.8-65.1-2.4000111.5F28 V34 V36 I37 V42 L97 V99 Y107F28-W39 AromaticContact CE1-CH2 3.91Å; F28-W39 HydrophobicContact CE1-CH2 3.91Å; F28-W39 HydrophobicContact CE2-CH2 4.32Å; F28-W39 AromaticContact CZ-CH2 3.68Å; F28-W39 HydrophobicContact CZ-CH2 3.68Å; F28-W39 HydrophobicContact CZ-CZ3 4.21Å; V34-W39 HydrophobicContact CB-CZ2 4.46Å; V34-W39 HydrophobicContact CG1-CH2 3.62Å; V34-W39 HydrophobicContact CG1-CZ2 3.21Å; V36-W39 HydrophobicContact CG1-CE3 4.25Å; V36-W39 PolarHBondContact O-N 3.32Å; I37-W39 VanDerWaalsContact C-N 3.31Å; I37-W39 PolarHBondContact O-N 2.83Å; W39-V42 HydrophobicContact CB-CG2 3.78Å; W39-V42 HydrophobicContact CD2-CG2 4.3Å; W39-V42 HydrophobicContact CE3-CG2 3.95Å; W39-V42 HydrophobicContact CG-CG2 4.3Å; W39-L97 HydrophobicContact CH2-CD2 3.77Å; W39-L97 HydrophobicContact CZ3-CD2 3.93Å; W39-V99 HydrophobicContact CB-CG1 4.23Å; W39-V99 HydrophobicContact CD2-CG1 3.99Å; W39-V99 HydrophobicContact CD2-CG2 3.9Å; W39-V99 HydrophobicContact CE3-CG2 4.13Å; W39-V99 HydrophobicContact CG-CG1 3.67Å; W39-V99 HydrophobicContact CG-CG2 4.46Å; W39-V99 HydrophobicContact CH2-CG2 4.09Å; W39-V99 HydrophobicContact CZ2-CG2 3.84Å; W39-V99 HydrophobicContact CZ3-CG2 4.24Å; W39-Y107 HydrophobicContact CH2-CE2 4.44Å; W39-Y107 AromaticContact CZ2-CE2 3.97Å; W39-Y107 HydrophobicContact CZ2-CE2 3.97Å
40N86.9Confident87.5Confident130 Ų13079.3 Ų79.370%0.69545%0.446SS*.SBendtrans-94.7-45.8177.9-66-30000112.8
41H88.4Confident86.7Confident132 Ų13281.4 Ų81.461%0.61144%0.438SS*.EExtended strand (participates in β ladder)trans-128.3117.5-176.6-64.1-66000110.2N100H41-N100 HydrophobicContact CB-CB 4.04Å; H41-N100 PolarHBondContact O-N 3.19Å
42V92.4Very high85.9Confident68 Ų6879.1 Ų79.141%0.41243%0.43SS..EExtended strand (participates in β ladder)trans-131.7129.8-174.4-178.70000109W39 L97 T98 V99W39-V42 HydrophobicContact CB-CG2 3.78Å; W39-V42 HydrophobicContact CD2-CG2 4.3Å; W39-V42 HydrophobicContact CE3-CG2 3.95Å; W39-V42 HydrophobicContact CG-CG2 4.3Å; V42-L97 HydrophobicContact CG1-CD1 3.22Å; V42-L97 HydrophobicContact CG1-CG 4.2Å; V42-T98 WeakPolarHBondContact CA-O 3.46Å; V42-V99 HydrophobicContact CG1-CG2 4.47Å; V42-V99 HydrophobicContact CG2-CG1 4.43Å; V42-V99 HydrophobicContact CG2-CG2 4.32Å
43T93.8Very high85.1Confident57 Ų5781.5 Ų81.535%0.3544%0.437SS..EExtended strand (participates in β ladder)trans-114.9137.7170.966.90000109.6L97 T98T43-L97 WeakPolarHBondContact O-CA 3.44Å; T43-T98 PolarHBondContact N-O 3.37Å; T43-T98 PolarHBondContact O-N 3.33Å; T43-T98 WeakPolarHBondContact OG1-CB 3.48Å
44L93.6Very high84.2Confident61 Ų6181.2 Ų81.232%0.31943%0.429SS..EExtended strand (participates in β ladder)trans-126.1105179.8-179.671.6000108.3F26 W95 L97 F143F26-L44 HydrophobicContact CE2-CD2 3.71Å; F26-L44 HydrophobicContact CZ-CD2 3.69Å; L44-W95 HydrophobicContact CD1-CB 3.97Å; L44-W95 HydrophobicContact CD1-CD2 4.18Å; L44-W95 HydrophobicContact CD1-CE3 3.9Å; L44-W95 HydrophobicContact CD1-CG 4.25Å; L44-W95 HydrophobicContact CD2-CD2 4.43Å; L44-W95 HydrophobicContact CD2-CE3 4.1Å; L44-W95 HydrophobicContact CD2-CZ3 4.19Å; L44-W95 HydrophobicContact CG-CD2 4.25Å; L44-W95 HydrophobicContact CG-CE3 3.63Å; L44-W95 HydrophobicContact CG-CZ3 3.95Å; L44-L97 HydrophobicContact CB-CD1 4.37Å; L44-L97 HydrophobicContact CD1-CB 4.16Å; L44-L97 HydrophobicContact CD1-CD1 4.05Å; L44-F143 HydrophobicContact CD1-CZ 4.22Å
45D92.3Very high82.9Confident94 Ų9486.2 Ų86.250%0.50345%0.451SS..EExtended strand (participates in β ladder)trans-120.8154.6-177.8-65.1-56.8000110.2L96D45-L96 PolarHBondContact N-O 2.86Å; D45-L96 PolarHBondContact O-N 3.37Å
46R92.3Very high81.5Confident43 Ų4388.1 Ų88.116%0.16246%0.457CS..EExtended strand (participates in β ladder)trans-74.8135.9167.5-70.4-71.2-178.3147.54.9108.5D48 R90 S91 Q93 W95 Y141R46-D48 PolarHBondContact O-N 3.27Å; R46-R90 HydrophobicContact CB-CG 4.33Å; R46-R90 WeakPolarHBondContact CD-O 3.39Å; R46-S91 VanDerWaalsContact CZ-O 3.25Å; R46-S91 VanDerWaalsContact NH1-C 3.32Å; R46-S91 PolarHBondContact NH1-O 3.24Å; R46-S91 PolarHBondContact NH2-O 3.3Å; R46-Q93 WeakPolarHBondContact CD-O 3.42Å; R46-Q93 PolarHBondContact NH1-O 3.23Å; R46-W95 HydrophobicContact CG-CE3 4.04Å; R46-W95 HydrophobicContact CG-CH2 4.24Å; R46-W95 HydrophobicContact CG-CZ3 3.86Å; R46-W95 VanDerWaalsContact CZ-CZ2 3.48Å; R46-W95 VanDerWaalsContact NH2-CZ2 3.27Å; R46-Y141 PolarHBondContact NH2-OH 3.21Å
47E87.2Confident80.3Confident41 Ų4190.4 Ų90.419%0.19247%0.466CS..  trans-63.1120.3175.5-164.6-179.2-153.800109.2N49 Q93 P94 R108E47-N49 WeakPolarHBondContact CG-OD1 3.48Å; E47-N49 PolarHBondContact O-N 3.19Å; E47-N49 VanDerWaalsContact O-N 3.1Å; E47-N49 PolarHBondContact OE2-ND2 3.12Å; E47-Q93 WeakPolarHBondContact O-CB 3.31Å; E47-P94 WeakPolarHBondContact CB-O 3.24Å; E47-P94 PolarHBondContact N-O 2.87Å; E47-R108 IonicContact OE1-CZ 2.87Å; E47-R108 IonicContact OE1-NE 3.31Å; E47-R108 PolarHBondContact OE1-NE 3.02Å; E47-R108 IonicContact OE1-NH2 3.25Å; E47-R108 IonicContact OE2-CZ 3.78Å; E47-R108 VanDerWaalsContact OE2-CZ 3.25Å; E47-R108 IonicContact OE2-NE 2.77Å; E47-R108 PolarHBondContact OE2-NE 2.86Å; E47-R108 IonicContact OE2-NH2 3.1Å; E47-R108 PolarHBondContact OE2-NH2 2.8Å
48D82.6Confident78.9Confident108 Ų10887.7 Ų87.758%0.57846%0.457SS*.  trans-84.985.8179.9-161.42.4000110.6R46 A50 Y88R46-D48 PolarHBondContact O-N 3.27Å; D48-A50 VanDerWaalsContact C-N 3.33Å; D48-A50 WeakPolarHBondContact OD1-CB 3.47Å; D48-A50 PolarHBondContact OD1-N 3.04Å; D48-Y88 PolarHBondContact OD1-OH 2.89Å
49N80Confident77.9Confident33 Ų3386.5 Ų86.518%0.17646%0.455CS..  trans-95.117.3176.8-63-33.8000112.3E47 D51 V52 Y53E47-N49 WeakPolarHBondContact CG-OD1 3.48Å; E47-N49 PolarHBondContact O-N 3.19Å; E47-N49 VanDerWaalsContact O-N 3.1Å; E47-N49 PolarHBondContact OE2-ND2 3.12Å; N49-D51 PolarHBondContact O-N 2.92Å; N49-V52 WeakPolarHBondContact O-CB 3.5Å; N49-V52 PolarHBondContact O-N 2.76Å; N49-Y53 HydrophobicContact CB-CE2 4.36Å; N49-Y53 WeakPolarHBondContact O-CD2 3.32Å; N49-Y53 PolarHBondContact O-N 3.14Å
50A77.4Confident76.8Confident28 Ų2887.6 Ų87.623%0.23147%0.468CS..Hα-helixtrans-53.7-41.6-174.200000112.4D48 V52 Y53 A54 Y88D48-A50 VanDerWaalsContact C-N 3.33Å; D48-A50 WeakPolarHBondContact OD1-CB 3.47Å; D48-A50 PolarHBondContact OD1-N 3.04Å; A50-V52 VanDerWaalsContact C-N 3.29Å; A50-V52 PolarHBondContact O-N 3.29Å; A50-Y53 PolarHBondContact O-N 2.8Å; A50-Y53 VanDerWaalsContact O-N 3.12Å; A50-A54 WeakPolarHBondContact O-CB 3.46Å; A50-A54 PolarHBondContact O-N 3.13Å; A50-Y88 HydrophobicContact CB-CD1 4.32Å; A50-Y88 HydrophobicContact CB-CD2 4.31Å; A50-Y88 HydrophobicContact CB-CE1 3.95Å; A50-Y88 HydrophobicContact CB-CE2 3.91Å; A50-Y88 HydrophobicContact CB-CG 4.48Å; A50-Y88 VanDerWaalsContact N-CE2 3.32Å
51D73.6Confident75.6Confident122 Ų12287 Ų8765%0.65246%0.459SS*.Hα-helixtrans-61.6-36.1179.7-65.3-21.7000112.3N49 Y53 A54 E55N49-D51 PolarHBondContact O-N 2.92Å; D51-Y53 VanDerWaalsContact C-N 3.28Å; D51-Y53 PolarHBondContact O-N 3.21Å; D51-A54 CarbonylContact O-C 3.58Å; D51-A54 PolarHBondContact O-N 3.02Å; D51-A54 VanDerWaalsContact O-N 3.16Å; D51-E55 WeakPolarHBondContact O-CB 3.49Å; D51-E55 WeakPolarHBondContact O-CG 3.45Å; D51-E55 PolarHBondContact O-N 3.03Å
52V71.3Confident74Confident100 Ų10089.1 Ų89.161%0.60647%0.467SS*.Hα-helixtrans-67.2-32.6178.7-176.10000111.3N49 A50N49-V52 WeakPolarHBondContact O-CB 3.5Å; N49-V52 PolarHBondContact O-N 2.76Å; A50-V52 VanDerWaalsContact C-N 3.29Å; A50-V52 PolarHBondContact O-N 3.29Å
53Y69.7Low72.9Confident90 Ų9086.9 Ų86.935%0.35346%0.458SS..Hα-helixtrans-78.6-31.5173.7-72.4-95.9000111.9N49 A50 D51 Q86 Y88N49-Y53 HydrophobicContact CB-CE2 4.36Å; N49-Y53 WeakPolarHBondContact O-CD2 3.32Å; N49-Y53 PolarHBondContact O-N 3.14Å; A50-Y53 PolarHBondContact O-N 2.8Å; A50-Y53 VanDerWaalsContact O-N 3.12Å; D51-Y53 VanDerWaalsContact C-N 3.28Å; D51-Y53 PolarHBondContact O-N 3.21Å; Y53-Q86 WeakPolarHBondContact CD1-O 3.36Å; Y53-Q86 HydrophobicContact CE1-CB 4.16Å; Y53-Y88 AromaticContact CD2-CD2 3.61Å; Y53-Y88 HydrophobicContact CD2-CD2 3.61Å; Y53-Y88 HydrophobicContact CD2-CG 4.39Å; Y53-Y88 AromaticContact CE2-CD2 3.96Å; Y53-Y88 HydrophobicContact CE2-CD2 3.96Å; Y53-Y88 HydrophobicContact CG-CD2 4.19Å
54A66Low71.7Confident45 Ų4588.9 Ų88.937%0.37248%0.481SS..Hα-helixtrans-78.2-29.3177.900000113A50 D51 E56 D57 V58A50-A54 WeakPolarHBondContact O-CB 3.46Å; A50-A54 PolarHBondContact O-N 3.13Å; D51-A54 CarbonylContact O-C 3.58Å; D51-A54 PolarHBondContact O-N 3.02Å; D51-A54 VanDerWaalsContact O-N 3.16Å; A54-E56 PolarHBondContact O-N 3.21Å; A54-D57 WeakPolarHBondContact O-CA 3.3Å; A54-D57 WeakPolarHBondContact O-CB 3.49Å; A54-D57 PolarHBondContact O-N 3.24Å; A54-V58 PolarHBondContact O-N 2.96Å
55E58.5Low70.6Confident133 Ų13388.8 Ų88.862%0.62149%0.494SS*.Hα-helixtrans-61.8-26.3178.1-86.2-177-175.500112.5D51 D57 V58D51-E55 WeakPolarHBondContact O-CB 3.49Å; D51-E55 WeakPolarHBondContact O-CG 3.45Å; D51-E55 PolarHBondContact O-N 3.03Å; E55-D57 PolarHBondContact O-N 2.87Å; E55-V58 PolarHBondContact O-N 3.27Å; E55-V58 VanDerWaalsContact O-N 3.11Å
56E58.1Low69.4Low121 Ų12190.2 Ų90.257%0.56551%0.511SS*.Hα-helixtrans-61.5-23.2171.6-152.2175.6-166.700111.7A54 K78A54-E56 PolarHBondContact O-N 3.21Å; E56-K78 IonicContact OE1-NZ 2.66Å; E56-K78 PolarHBondContact OE1-NZ 2.81Å; E56-K78 IonicContact OE2-NZ 2.8Å; E56-K78 PolarHBondContact OE2-NZ 3.49Å
57D59.3Low68.1Low140 Ų14091.6 Ų91.675%0.74952%0.52SS*.Hα-helixtrans-97.3-9.1176.9-65.2-31.5000114.1A54 E55 M59A54-D57 WeakPolarHBondContact O-CA 3.3Å; A54-D57 WeakPolarHBondContact O-CB 3.49Å; A54-D57 PolarHBondContact O-N 3.24Å; E55-D57 PolarHBondContact O-N 2.87Å; D57-M59 VanDerWaalsContact C-N 3.26Å; D57-M59 PolarHBondContact O-N 3.06Å
58V60Low66.4Low113 Ų11399.1 Ų99.169%0.68555%0.548SS*.Hα-helixtrans-76.6-13.3-178.91780000112.2A54 E55A54-V58 PolarHBondContact O-N 2.96Å; E55-V58 PolarHBondContact O-N 3.27Å; E55-V58 VanDerWaalsContact O-N 3.11Å
59M64.3Low65.8Low109 Ų10995.9 Ų95.954%0.53754%0.54SS..SBendtrans-66.6129.2170.4-81.1-163.3162.300110.9D57 K61 K70D57-M59 VanDerWaalsContact C-N 3.26Å; D57-M59 PolarHBondContact O-N 3.06Å; M59-K61 PolarHBondContact O-N 2.84Å; M59-K70 PolarHBondContact SD-NZ 2.86Å; M59-K70 VanDerWaalsContact SD-NZ 3.41Å
60P64.8Low65.5Low71 Ų7197.5 Ų97.546%0.46155%0.545SS..  trans-57.2118.8177.721.5-31.3000110.3F62 E67P60-F62 VanDerWaalsContact C-N 3.25Å; P60-F62 PolarHBondContact O-N 3.38Å; P60-E67 WeakPolarHBondContact CG-OE1 3.39Å
61K61.5Low65Low117 Ų117100 Ų10051%0.50955%0.552SS.*SBendtrans-69.2-23.9-175.3-172.4167.9-178.3171.80113.1M59 H71M59-K61 PolarHBondContact O-N 2.84Å; K61-H71 HydrophobicContact CG-CB 4.37Å
62F55.3Low65Low177 Ų17797.1 Ų97.178%0.77655%0.545SS*.SBendtrans-138.9130.7-179.6-58.8-80.6000109.7P60P60-F62 VanDerWaalsContact C-N 3.25Å; P60-F62 PolarHBondContact O-N 3.38Å
63G68.5Low65.2Low22 Ų22102.1 Ų102.123%0.22755%0.553CS.*  trans-161.4159.1174.900000111E67 Y68G63-E67 CarbonylContact O-C 3.56Å; G63-Y68 VanDerWaalsContact O-CA 3.31Å; G63-Y68 WeakPolarHBondContact O-CA 3.31Å; G63-Y68 WeakPolarHBondContact O-CB 3.49Å; G63-Y68 PolarHBondContact O-N 2.91Å; G63-Y68 VanDerWaalsContact O-N 3.11Å
64A68.6Low65.4Low99 Ų99101.5 Ų101.582%0.81856%0.556SS**SBendtrans-85.2144.5175.400000110.4
65G70.9Confident65.6Low59 Ų59103.1 Ų103.161%0.60856%0.556SS**SBendtrans87.7-137.5-176.600000112.7E67 Y68G65-E67 PolarHBondContact O-N 3.43Å; G65-Y68 VanDerWaalsContact O-CB 3.32Å; G65-Y68 WeakPolarHBondContact O-CB 3.44Å; G65-Y68 PolarHBondContact O-N 2.86Å
66S67.4Low66.4Low123 Ų12399.7 Ų99.786%0.8655%0.55SS*.THydrogen-bonded Turntrans-62-10.9-176.7-54.40000115
67E66.1Low67.3Low73 Ų73101.6 Ų101.634%0.34155%0.552SS.*THydrogen-bonded Turntrans-87.8-19.1173.5-63.6-170.3156.900112.9P60 G63 G65 G69 K70P60-E67 WeakPolarHBondContact CG-OE1 3.39Å; G63-E67 CarbonylContact O-C 3.56Å; G65-E67 PolarHBondContact O-N 3.43Å; E67-G69 PolarHBondContact O-N 2.86Å; E67-K70 VanDerWaalsContact O-CB 3.29Å; E67-K70 WeakPolarHBondContact O-CB 3.45Å; E67-K70 PolarHBondContact O-N 2.77Å; E67-K70 VanDerWaalsContact O-N 3.09Å
68Y51.3Low68.2Low199 Ų19997.3 Ų97.378%0.7853%0.526SS*.THydrogen-bonded Turntrans-68.1119.2179.5-174.3-105.3000110.2G63 G65 K70G63-Y68 VanDerWaalsContact O-CA 3.31Å; G63-Y68 WeakPolarHBondContact O-CA 3.31Å; G63-Y68 WeakPolarHBondContact O-CB 3.49Å; G63-Y68 PolarHBondContact O-N 2.91Å; G63-Y68 VanDerWaalsContact O-N 3.11Å; G65-Y68 VanDerWaalsContact O-CB 3.32Å; G65-Y68 WeakPolarHBondContact O-CB 3.44Å; G65-Y68 PolarHBondContact O-N 2.86Å; Y68-K70 PolarHBondContact O-N 3.44Å
69G70.1Confident69.1Low39 Ų3998.9 Ų98.940%0.40252%0.524SS..THydrogen-bonded Turntrans72.54.6-175.800000114.6E67 H71 A72 R73E67-G69 PolarHBondContact O-N 2.86Å; G69-H71 VanDerWaalsContact C-N 3.31Å; G69-H71 PolarHBondContact O-N 2.8Å; G69-A72 PolarHBondContact O-N 3.38Å; G69-R73 WeakPolarHBondContact O-CB 3.37Å; G69-R73 PolarHBondContact O-N 3.4Å
70K72Confident69.8Low67 Ų67102.8 Ų102.829%0.29154%0.538SS..Hα-helixtrans-58.7-42.9175.7-176.7-179.7174.3-172.60111.1M59 E67 Y68 R73 L74M59-K70 PolarHBondContact SD-NZ 2.86Å; M59-K70 VanDerWaalsContact SD-NZ 3.41Å; E67-K70 VanDerWaalsContact O-CB 3.29Å; E67-K70 WeakPolarHBondContact O-CB 3.45Å; E67-K70 PolarHBondContact O-N 2.77Å; E67-K70 VanDerWaalsContact O-N 3.09Å; Y68-K70 PolarHBondContact O-N 3.44Å; K70-R73 PolarHBondContact O-N 3.02Å; K70-L74 HydrophobicContact CD-CD1 4.43Å; K70-L74 HydrophobicContact CG-CD1 3.77Å; K70-L74 HydrophobicContact CG-CG 4.17Å; K70-L74 VanDerWaalsContact O-CB 3.22Å; K70-L74 WeakPolarHBondContact O-CB 3.49Å; K70-L74 VanDerWaalsContact O-CG 3.25Å; K70-L74 WeakPolarHBondContact O-CG 3.36Å; K70-L74 PolarHBondContact O-N 3.39Å
71H68.1Low70.5Confident80 Ų80104.1 Ų104.137%0.3754%0.541SS..Hα-helixtrans-60.7-47.5174.8-175.1-76.7000111.8K61 G69 R73 L74 E75K61-H71 HydrophobicContact CG-CB 4.37Å; G69-H71 VanDerWaalsContact C-N 3.31Å; G69-H71 PolarHBondContact O-N 2.8Å; H71-R73 PolarHBondContact O-N 2.82Å; H71-L74 PolarHBondContact O-N 2.8Å; H71-E75 IonicContact CE1-OE2 3.29Å; H71-E75 PolarHBondContact CE1-OE2 2.88Å; H71-E75 VanDerWaalsContact CE1-OE2 3.29Å; H71-E75 IonicContact ND1-OE2 3.58Å; H71-E75 WeakPolarHBondContact O-CB 3.42Å; H71-E75 PolarHBondContact O-N 3.32Å
72A73.4Confident71.1Confident63 Ų63101.4 Ų101.452%0.52155%0.546SS..Hα-helixtrans-64.8-39.3178.400000112.4G69 A76G69-A72 PolarHBondContact O-N 3.38Å; A72-A76 WeakPolarHBondContact O-CB 3.05Å; A72-A76 PolarHBondContact O-N 2.96Å
73R75.4Confident71.9Confident205 Ų205100.4 Ų100.477%0.77454%0.538SS*.Hα-helixtrans-69.1-42.3177.3-167.1177.4-170.5174.72.7111.7G69 K70 H71 R77G69-R73 WeakPolarHBondContact O-CB 3.37Å; G69-R73 PolarHBondContact O-N 3.4Å; K70-R73 PolarHBondContact O-N 3.02Å; H71-R73 PolarHBondContact O-N 2.82Å; R73-R77 WeakPolarHBondContact O-CB 3.22Å; R73-R77 PolarHBondContact O-N 2.86Å
74L73.2Confident71.9Confident77 Ų77109.2 Ų109.240%0.40356%0.564SS.*Hα-helixtrans-69.9-40.4176.3-72.9178.8000111.4K70 H71 R77 K78K70-L74 HydrophobicContact CD-CD1 4.43Å; K70-L74 HydrophobicContact CG-CD1 3.77Å; K70-L74 HydrophobicContact CG-CG 4.17Å; K70-L74 VanDerWaalsContact O-CB 3.22Å; K70-L74 WeakPolarHBondContact O-CB 3.49Å; K70-L74 VanDerWaalsContact O-CG 3.25Å; K70-L74 WeakPolarHBondContact O-CG 3.36Å; K70-L74 PolarHBondContact O-N 3.39Å; H71-L74 PolarHBondContact O-N 2.8Å; L74-R77 CarbonylContact O-C 3.54Å; L74-R77 PolarHBondContact O-N 2.83Å; L74-K78 WeakPolarHBondContact O-CB 3.41Å; L74-K78 PolarHBondContact O-N 2.94Å
75E71.4Confident72Confident79 Ų79107.8 Ų107.837%0.36955%0.548SS..Hα-helixtrans-67.9-41.2176.3-165-168.7151.900111.5H71 R77 K78 K79H71-E75 IonicContact CE1-OE2 3.29Å; H71-E75 PolarHBondContact CE1-OE2 2.88Å; H71-E75 VanDerWaalsContact CE1-OE2 3.29Å; H71-E75 IonicContact ND1-OE2 3.58Å; H71-E75 WeakPolarHBondContact O-CB 3.42Å; H71-E75 PolarHBondContact O-N 3.32Å; E75-R77 VanDerWaalsContact C-N 3.34Å; E75-R77 PolarHBondContact O-N 2.81Å; E75-K78 PolarHBondContact O-N 2.83Å; E75-K79 WeakPolarHBondContact O-CB 3.41Å; E75-K79 WeakPolarHBondContact O-CG 3.41Å; E75-K79 PolarHBondContact O-N 3.46Å; E75-K79 VanDerWaalsContact OE1-CE 3.27Å; E75-K79 WeakPolarHBondContact OE1-CE 3.38Å; E75-K79 IonicContact OE1-NZ 2.7Å; E75-K79 PolarHBondContact OE1-NZ 2.89Å
76A73.8Confident72.3Confident60 Ų60111.3 Ų111.350%0.49655%0.549SS..Hα-helixtrans-63.6-39.3172.400000111.8A72 K80A72-A76 WeakPolarHBondContact O-CB 3.05Å; A72-A76 PolarHBondContact O-N 2.96Å; A76-K80 VanDerWaalsContact O-CB 3.29Å; A76-K80 WeakPolarHBondContact O-CB 3.21Å; A76-K80 PolarHBondContact O-N 3.3Å
77R76.9Confident72.9Confident162 Ų162112.2 Ų112.261%0.61154%0.54SS*.Hα-helixtrans-65.9-42.1173.1-174.8176.6-179.2-1790.8111.3R73 L74 E75 K80 L81R73-R77 WeakPolarHBondContact O-CB 3.22Å; R73-R77 PolarHBondContact O-N 2.86Å; L74-R77 CarbonylContact O-C 3.54Å; L74-R77 PolarHBondContact O-N 2.83Å; E75-R77 VanDerWaalsContact C-N 3.34Å; E75-R77 PolarHBondContact O-N 2.81Å; R77-K80 PolarHBondContact O-N 3.25Å; R77-L81 HydrophobicContact CG-CD1 3.43Å; R77-L81 VanDerWaalsContact CG-CD1 3.43Å; R77-L81 VanDerWaalsContact O-CD1 3.3Å; R77-L81 WeakPolarHBondContact O-CD1 3.45Å; R77-L81 PolarHBondContact O-N 2.95Å
78K78.1Confident73.8Confident49 Ų49112.1 Ų112.121%0.21354%0.536CS..Hα-helixtrans-60.3-47.3177.5-163.4173.5-177.8160.40110E56 L74 E75 L81 G82 Y83E56-K78 IonicContact OE1-NZ 2.66Å; E56-K78 PolarHBondContact OE1-NZ 2.81Å; E56-K78 IonicContact OE2-NZ 2.8Å; E56-K78 PolarHBondContact OE2-NZ 3.49Å; L74-K78 WeakPolarHBondContact O-CB 3.41Å; L74-K78 PolarHBondContact O-N 2.94Å; E75-K78 PolarHBondContact O-N 2.83Å; K78-L81 PolarHBondContact O-N 3.44Å; K78-G82 PolarHBondContact O-N 3.48Å; K78-G82 VanDerWaalsContact O-N 3.1Å; K78-Y83 VanDerWaalsContact CG-CB 3.48Å; K78-Y83 PolarHBondContact O-N 2.83Å
79K78.9Confident75.4Confident147 Ų147109.4 Ų109.464%0.63953%0.525SS*.Hα-helixtrans-62.9-42.7173.2-71.2176.4-174.4166.70112.6E75 G82E75-K79 WeakPolarHBondContact O-CB 3.41Å; E75-K79 WeakPolarHBondContact O-CG 3.41Å; E75-K79 PolarHBondContact O-N 3.46Å; E75-K79 VanDerWaalsContact OE1-CE 3.27Å; E75-K79 WeakPolarHBondContact OE1-CE 3.38Å; E75-K79 IonicContact OE1-NZ 2.7Å; E75-K79 PolarHBondContact OE1-NZ 2.89Å; K79-G82 PolarHBondContact O-N 3.03Å
80K80.7Confident76.1Confident191 Ų191115.3 Ų115.383%0.8354%0.535SS*.Hα-helixtrans-66.9-37.4179.1-172.7177.9179-178.60113.1A76 R77 G82A76-K80 VanDerWaalsContact O-CB 3.29Å; A76-K80 WeakPolarHBondContact O-CB 3.21Å; A76-K80 PolarHBondContact O-N 3.3Å; R77-K80 PolarHBondContact O-N 3.25Å; K80-G82 VanDerWaalsContact C-N 3.28Å
81L78.5Confident76.8Confident99 Ų99115.7 Ų115.752%0.51855%0.546SS..THydrogen-bonded Turntrans-83-1.1174.9-83109.1000113.4R77 K78 Y83R77-L81 HydrophobicContact CG-CD1 3.43Å; R77-L81 VanDerWaalsContact CG-CD1 3.43Å; R77-L81 VanDerWaalsContact O-CD1 3.3Å; R77-L81 WeakPolarHBondContact O-CD1 3.45Å; R77-L81 PolarHBondContact O-N 2.95Å; K78-L81 PolarHBondContact O-N 3.44Å; L81-Y83 VanDerWaalsContact C-N 3.29Å; L81-Y83 HydrophobicContact CB-CD2 3.52Å; L81-Y83 HydrophobicContact CB-CE2 3.55Å; L81-Y83 HydrophobicContact CD2-CE2 3.9Å; L81-Y83 HydrophobicContact CG-CE2 4.27Å; L81-Y83 PolarHBondContact O-N 2.79Å
82G74Confident77.6Confident59 Ų59115.8 Ų115.861%0.60855%0.547SS*.THydrogen-bonded Turntrans75.214.5176.600000114.7K78 K79 K80 R84K78-G82 PolarHBondContact O-N 3.48Å; K78-G82 VanDerWaalsContact O-N 3.1Å; K79-G82 PolarHBondContact O-N 3.03Å; K80-G82 VanDerWaalsContact C-N 3.28Å; G82-R84 PolarHBondContact O-N 2.74Å
83Y72Confident78.4Confident156 Ų156113 Ų11361%0.61252%0.523SS*.PPolyproline II helixtrans-70.9121.8174.5-71.2-71.6000109.7K78 L81K78-Y83 VanDerWaalsContact CG-CB 3.48Å; K78-Y83 PolarHBondContact O-N 2.83Å; L81-Y83 VanDerWaalsContact C-N 3.29Å; L81-Y83 HydrophobicContact CB-CD2 3.52Å; L81-Y83 HydrophobicContact CB-CE2 3.55Å; L81-Y83 HydrophobicContact CD2-CE2 3.9Å; L81-Y83 HydrophobicContact CG-CE2 4.27Å; L81-Y83 PolarHBondContact O-N 2.79Å
84R69.7Low79.2Confident208 Ų208104.3 Ų104.379%0.78549%0.493SS*.PPolyproline II helixtrans-97.6128.5166.1-66-177.8177.3-179.5-0.6107.3G82 Q86G82-R84 PolarHBondContact O-N 2.74Å; R84-Q86 PolarHBondContact O-N 2.8Å
85S70.6Confident80.2Confident68 Ų68103 Ų10348%0.47648%0.483SS..PPolyproline II helixtrans-62.1121.2168.438.90000108
86Q76.3Confident81.3Confident134 Ų134101.3 Ų101.363%0.62648%0.476SS*.PPolyproline II helixtrans-82.9130.8170.5-65.7-64.6-9.900107.6Y53 R84Y53-Q86 WeakPolarHBondContact CD1-O 3.36Å; Y53-Q86 HydrophobicContact CE1-CB 4.16Å; R84-Q86 PolarHBondContact O-N 2.8Å
87Q80.8Confident82.2Confident142 Ų14298.9 Ų98.966%0.66445%0.454SS*.PPolyproline II helixtrans-76.4137.9175.3-66-65.3-35.500109.1R89Q87-R89 PolarHBondContact O-N 3.37Å; Q87-R89 VanDerWaalsContact O-N 3.17Å
88Y84Confident83Confident70 Ų7092 Ų9228%0.27543%0.431SS..PPolyproline II helixtrans-63119.3174.7176.6-97.9000109.8D48 A50 Y53 Q93D48-Y88 PolarHBondContact OD1-OH 2.89Å; A50-Y88 HydrophobicContact CB-CD1 4.32Å; A50-Y88 HydrophobicContact CB-CD2 4.31Å; A50-Y88 HydrophobicContact CB-CE1 3.95Å; A50-Y88 HydrophobicContact CB-CE2 3.91Å; A50-Y88 HydrophobicContact CB-CG 4.48Å; A50-Y88 VanDerWaalsContact N-CE2 3.32Å; Y53-Y88 AromaticContact CD2-CD2 3.61Å; Y53-Y88 HydrophobicContact CD2-CD2 3.61Å; Y53-Y88 HydrophobicContact CD2-CG 4.39Å; Y53-Y88 AromaticContact CE2-CD2 3.96Å; Y53-Y88 HydrophobicContact CE2-CD2 3.96Å; Y53-Y88 HydrophobicContact CG-CD2 4.19Å; Y88-Q93 HydrophobicContact CD2-CG 4.25Å; Y88-Q93 HydrophobicContact CE2-CG 3.58Å
89R85.8Confident83.7Confident143 Ų14389.8 Ų89.854%0.5442%0.421SS..  trans-125.1118.7173.1-73.5178.7170.2-172-1.2109.1Q87 S91 E92 Q93Q87-R89 PolarHBondContact O-N 3.37Å; Q87-R89 VanDerWaalsContact O-N 3.17Å; R89-S91 PolarHBondContact O-N 2.74Å; R89-E92 HydrophobicContact CB-CB 4.13Å; R89-E92 HydrophobicContact CB-CG 4.12Å; R89-E92 VanDerWaalsContact CD-CD 3.49Å; R89-E92 WeakPolarHBondContact CD-OE1 3.04Å; R89-E92 IonicContact CZ-OE1 2.96Å; R89-E92 IonicContact NE-OE1 3.94Å; R89-E92 IonicContact NH1-OE1 3.1Å; R89-E92 PolarHBondContact NH1-OE1 2.88Å; R89-E92 PolarHBondContact O-N 2.82Å; R89-Q93 WeakPolarHBondContact O-CG 3.31Å; R89-Q93 PolarHBondContact O-N 3.32Å; R89-Q93 PolarHBondContact O-NE2 2.98Å; R89-Q93 VanDerWaalsContact O-NE2 3.09Å
90R85.4Confident84Confident162 Ų16286 Ų8661%0.61141%0.408SS*.THydrogen-bonded Turntrans-57.5-34.1179.5-166.9177.9-178.4116.4-1112.7R46 E92 Q93R46-R90 HydrophobicContact CB-CG 4.33Å; R46-R90 WeakPolarHBondContact CD-O 3.39Å; R90-E92 VanDerWaalsContact C-N 3.29Å; R90-E92 PolarHBondContact O-N 3.05Å; R90-Q93 PolarHBondContact O-N 2.84Å
91S85.7Confident84.1Confident76 Ų7680.4 Ų80.453%0.53139%0.387SS..THydrogen-bonded Turntrans-72.4-17.4178.159.80000114.4R46 R89R46-S91 VanDerWaalsContact CZ-O 3.25Å; R46-S91 VanDerWaalsContact NH1-C 3.32Å; R46-S91 PolarHBondContact NH1-O 3.24Å; R46-S91 PolarHBondContact NH2-O 3.3Å; R89-S91 PolarHBondContact O-N 2.74Å
92E85.9Confident84.2Confident81 Ų8184.8 Ų84.838%0.37940%0.402SS..THydrogen-bonded Turntrans-103.4-7.6179.8-65.8175.9-163.100111.9R89 R90R89-E92 HydrophobicContact CB-CB 4.13Å; R89-E92 HydrophobicContact CB-CG 4.12Å; R89-E92 VanDerWaalsContact CD-CD 3.49Å; R89-E92 WeakPolarHBondContact CD-OE1 3.04Å; R89-E92 IonicContact CZ-OE1 2.96Å; R89-E92 IonicContact NE-OE1 3.94Å; R89-E92 IonicContact NH1-OE1 3.1Å; R89-E92 PolarHBondContact NH1-OE1 2.88Å; R89-E92 PolarHBondContact O-N 2.82Å; R90-E92 VanDerWaalsContact C-N 3.29Å; R90-E92 PolarHBondContact O-N 3.05Å
93Q89.6Confident84.6Confident6 Ų687.6 Ų87.63%0.02840%0.399CS..SBendtrans-67.6146.7176.3-62-46.3-62.700111.3R46 E47 Y88 R89 R90R46-Q93 WeakPolarHBondContact CD-O 3.42Å; R46-Q93 PolarHBondContact NH1-O 3.23Å; E47-Q93 WeakPolarHBondContact O-CB 3.31Å; Y88-Q93 HydrophobicContact CD2-CG 4.25Å; Y88-Q93 HydrophobicContact CE2-CG 3.58Å; R89-Q93 WeakPolarHBondContact O-CG 3.31Å; R89-Q93 PolarHBondContact O-N 3.32Å; R89-Q93 PolarHBondContact O-NE2 2.98Å; R89-Q93 VanDerWaalsContact O-NE2 3.09Å; R90-Q93 PolarHBondContact O-N 2.84Å
94P92.5Very high85.4Confident21 Ų2183.7 Ų83.714%0.13639%0.392CS..PPolyproline II helixtrans-54151.3173.8-2535.2000112.6E47 R108 G109E47-P94 WeakPolarHBondContact CB-O 3.24Å; E47-P94 PolarHBondContact N-O 2.87Å; P94-R108 HydrophobicContact CB-CG 4.18Å; P94-G109 CarbonylContact C-O 3.54Å; P94-G109 VanDerWaalsContact CA-O 3.31Å; P94-G109 WeakPolarHBondContact CA-O 3.22Å; P94-G109 WeakPolarHBondContact CB-O 3.42Å
95W94.2Very high86.3Confident50 Ų5079.7 Ų79.719%0.18938%0.376CS..EExtended strand (participates in β ladder)trans-79.7141.7169.3-72.8110.2000110.3L44 R46 R108 G109 Y141 F143L44-W95 HydrophobicContact CD1-CB 3.97Å; L44-W95 HydrophobicContact CD1-CD2 4.18Å; L44-W95 HydrophobicContact CD1-CE3 3.9Å; L44-W95 HydrophobicContact CD1-CG 4.25Å; L44-W95 HydrophobicContact CD2-CD2 4.43Å; L44-W95 HydrophobicContact CD2-CE3 4.1Å; L44-W95 HydrophobicContact CD2-CZ3 4.19Å; L44-W95 HydrophobicContact CG-CD2 4.25Å; L44-W95 HydrophobicContact CG-CE3 3.63Å; L44-W95 HydrophobicContact CG-CZ3 3.95Å; R46-W95 HydrophobicContact CG-CE3 4.04Å; R46-W95 HydrophobicContact CG-CH2 4.24Å; R46-W95 HydrophobicContact CG-CZ3 3.86Å; R46-W95 VanDerWaalsContact CZ-CZ2 3.48Å; R46-W95 VanDerWaalsContact NH2-CZ2 3.27Å; W95-R108 CarbonylContact O-C 3.58Å; W95-R108 WeakPolarHBondContact O-CA 3.04Å; W95-G109 PolarHBondContact N-O 2.89Å; W95-G109 PolarHBondContact O-N 3.35Å; W95-Y141 AromaticContact CD1-CD1 3.38Å; W95-Y141 AromaticContact CD1-CD2 3.85Å; W95-Y141 AromaticContact CD1-CE1 3.28Å; W95-Y141 AromaticContact CD1-CE2 3.81Å; W95-Y141 AromaticContact CD1-CG 3.64Å; W95-Y141 AromaticContact CD1-CZ 3.52Å; W95-Y141 HydrophobicContact CG-CE1 4.48Å; W95-Y141 AromaticContact NE1-CD1 3.99Å; W95-Y141 AromaticContact NE1-CD2 3.89Å; W95-Y141 AromaticContact NE1-CE1 3.49Å; W95-Y141 AromaticContact NE1-CE2 3.43Å; W95-Y141 AromaticContact NE1-CZ 3.2Å; W95-F143 HydrophobicContact CB-CE1 4.25Å; W95-F143 HydrophobicContact CB-CZ 3.95Å
96L93.4Very high87.4Confident43 Ų4381.1 Ų81.123%0.22537%0.374CS..EExtended strand (participates in β ladder)trans-116.1109.4170.5-175.367.2000108.5D45D45-L96 PolarHBondContact N-O 2.86Å; D45-L96 PolarHBondContact O-N 3.37Å
97L93.7Very high88.2Confident9 Ų975.1 Ų75.15%0.04735%0.346CS..EExtended strand (participates in β ladder)trans-96.1118176.1179.274.6000108.8F28 W39 V42 T43 L44 V99 K106 Y107 F143F28-L97 HydrophobicContact CE1-CD2 3.82Å; F28-L97 HydrophobicContact CZ-CD2 3.71Å; W39-L97 HydrophobicContact CH2-CD2 3.77Å; W39-L97 HydrophobicContact CZ3-CD2 3.93Å; V42-L97 HydrophobicContact CG1-CD1 3.22Å; V42-L97 HydrophobicContact CG1-CG 4.2Å; T43-L97 WeakPolarHBondContact O-CA 3.44Å; L44-L97 HydrophobicContact CB-CD1 4.37Å; L44-L97 HydrophobicContact CD1-CB 4.16Å; L44-L97 HydrophobicContact CD1-CD1 4.05Å; L97-V99 HydrophobicContact CD2-CG2 4.38Å; L97-V99 HydrophobicContact CG-CG2 4.25Å; L97-K106 CarbonylContact O-C 3.58Å; L97-K106 WeakPolarHBondContact O-CA 3.25Å; L97-Y107 HydrophobicContact CD2-CD2 3.9Å; L97-Y107 HydrophobicContact CD2-CG 4.46Å; L97-Y107 HydrophobicContact CG-CD2 4.35Å; L97-Y107 PolarHBondContact N-O 3.42Å; L97-Y107 PolarHBondContact O-N 3.14Å; L97-F143 HydrophobicContact CB-CD1 4.06Å; L97-F143 HydrophobicContact CB-CE1 3.53Å; L97-F143 HydrophobicContact CB-CZ 4.43Å; L97-F143 HydrophobicContact CD2-CD1 4.33Å; L97-F143 HydrophobicContact CD2-CE1 4.25Å; L97-F143 HydrophobicContact CG-CE1 4.5Å
98T92.7Very high88.8Confident19 Ų1972.4 Ų72.412%0.11733%0.33CS..EExtended strand (participates in β ladder)trans-110119.6173.7-55.10000109.3V42 T43 K106V42-T98 WeakPolarHBondContact CA-O 3.46Å; T43-T98 PolarHBondContact N-O 3.37Å; T43-T98 PolarHBondContact O-N 3.33Å; T43-T98 WeakPolarHBondContact OG1-CB 3.48Å; T98-K106 HydrophobicContact CG2-CG 4.13Å
99V92.7Very high89.3Confident2 Ų269.1 Ų69.11%0.01232%0.317CS..EExtended strand (participates in β ladder)trans-103.1111.9177.1-178.30000107.9W39 V42 L97 D101 T104 R105 Y107W39-V99 HydrophobicContact CB-CG1 4.23Å; W39-V99 HydrophobicContact CD2-CG1 3.99Å; W39-V99 HydrophobicContact CD2-CG2 3.9Å; W39-V99 HydrophobicContact CE3-CG2 4.13Å; W39-V99 HydrophobicContact CG-CG1 3.67Å; W39-V99 HydrophobicContact CG-CG2 4.46Å; W39-V99 HydrophobicContact CH2-CG2 4.09Å; W39-V99 HydrophobicContact CZ2-CG2 3.84Å; W39-V99 HydrophobicContact CZ3-CG2 4.24Å; V42-V99 HydrophobicContact CG1-CG2 4.47Å; V42-V99 HydrophobicContact CG2-CG1 4.43Å; V42-V99 HydrophobicContact CG2-CG2 4.32Å; L97-V99 HydrophobicContact CD2-CG2 4.38Å; L97-V99 HydrophobicContact CG-CG2 4.25Å; V99-D101 PolarHBondContact O-N 3.44Å; V99-T104 WeakPolarHBondContact O-CA 3.36Å; V99-R105 PolarHBondContact N-O 3.15Å; V99-R105 PolarHBondContact O-N 3.19Å; V99-Y107 HydrophobicContact CG2-CD2 4.23Å; V99-Y107 HydrophobicContact CG2-CE2 3.88Å
100N87.2Confident89.6Confident68 Ų6865.7 Ų65.736%0.36431%0.308SS..EExtended strand (participates in β ladder)trans-89.587.2179.2-65.1-30.9000109.1H41H41-N100 HydrophobicContact CB-CB 4.04Å; H41-N100 PolarHBondContact O-N 3.19Å
101D82.2Confident90Very high73 Ų7363.9 Ų63.939%0.3930%0.302SS..SBendtrans-110.9-166.2167.6-170.711.4000109.2V99 H103V99-D101 PolarHBondContact O-N 3.44Å; D101-H103 CarbonylContact O-C 3.49Å; D101-H103 PolarHBondContact O-N 3.09Å
102K79.9Confident90.2Very high191 Ų19163.6 Ų63.683%0.8329%0.292SS*.SBendtrans-44.4-36.7173.7-66.1-178.1-178.9-179.80113.3
103H83.5Confident90.2Very high118 Ų11863 Ų6355%0.54631%0.307SS..SBendtrans-123.4127.5167.6-61.4-49.4000108.6D101 R105D101-H103 CarbonylContact O-C 3.49Å; D101-H103 PolarHBondContact O-N 3.09Å; H103-R105 PolarHBondContact O-N 3.43Å; H103-R105 VanDerWaalsContact O-N 3.12Å
104T87.5Confident90Very high74 Ų7465.1 Ų65.145%0.45433%0.33SS..  trans-62.8114.7174.855.50000109.6V99V99-T104 WeakPolarHBondContact O-CA 3.36Å
105R89.7Confident89.2Confident123 Ų12365.2 Ų65.246%0.46433%0.331SS..EExtended strand (participates in β ladder)trans-102.6137173.8-62.1-176-171.5-167.92.7108.5V99 H103 Y107V99-R105 PolarHBondContact N-O 3.15Å; V99-R105 PolarHBondContact O-N 3.19Å; H103-R105 PolarHBondContact O-N 3.43Å; H103-R105 VanDerWaalsContact O-N 3.12Å; R105-Y107 HydrophobicContact CB-CE2 4.06Å
106K92.3Very high88.6Confident99 Ų9966.8 Ų66.843%0.4335%0.349SS..EExtended strand (participates in β ladder)trans-118.1138178-66.9-176.3179.9-174.70109.3L97 T98 V146L97-K106 CarbonylContact O-C 3.58Å; L97-K106 WeakPolarHBondContact O-CA 3.25Å; T98-K106 HydrophobicContact CG2-CG 4.13Å; K106-V146 HydrophobicContact CB-CB 4.01Å; K106-V146 HydrophobicContact CB-CG2 4.48Å; K106-V146 PolarHBondContact O-N 3.21Å
107Y93.6Very high88.2Confident7 Ų771.4 Ų71.43%0.02737%0.37CS..EExtended strand (participates in β ladder)trans-126.9136.3174.3-52.2-90.5000109.4F28 L32 V34 W39 L97 V99 R105 M144 A145F28-Y107 HydrophobicContact CE1-CG 4.41Å; L32-Y107 HydrophobicContact CD2-CD1 3.7Å; L32-Y107 HydrophobicContact CD2-CE1 3.46Å; L32-Y107 VanDerWaalsContact CD2-CE1 3.46Å; V34-Y107 HydrophobicContact CG2-CE1 4.17Å; W39-Y107 HydrophobicContact CH2-CE2 4.44Å; W39-Y107 AromaticContact CZ2-CE2 3.97Å; W39-Y107 HydrophobicContact CZ2-CE2 3.97Å; L97-Y107 HydrophobicContact CD2-CD2 3.9Å; L97-Y107 HydrophobicContact CD2-CG 4.46Å; L97-Y107 HydrophobicContact CG-CD2 4.35Å; L97-Y107 PolarHBondContact N-O 3.42Å; L97-Y107 PolarHBondContact O-N 3.14Å; V99-Y107 HydrophobicContact CG2-CD2 4.23Å; V99-Y107 HydrophobicContact CG2-CE2 3.88Å; R105-Y107 HydrophobicContact CB-CE2 4.06Å; Y107-M144 CarbonylContact C-O 3.59Å; Y107-M144 WeakPolarHBondContact CA-O 3.22Å; Y107-A145 HydrophobicContact CD1-CB 4.26Å; Y107-A145 HydrophobicContact CE1-CB 4.34Å
108R93.8Very high88Confident86 Ų8679 Ų7933%0.32541%0.405SS..EExtended strand (participates in β ladder)trans-105117.5177.2-171.9-179.3-169.7-151.84.3108.8E47 P94 W95 F143 M144 V146E47-R108 IonicContact OE1-CZ 2.87Å; E47-R108 IonicContact OE1-NE 3.31Å; E47-R108 PolarHBondContact OE1-NE 3.02Å; E47-R108 IonicContact OE1-NH2 3.25Å; E47-R108 IonicContact OE2-CZ 3.78Å; E47-R108 VanDerWaalsContact OE2-CZ 3.25Å; E47-R108 IonicContact OE2-NE 2.77Å; E47-R108 PolarHBondContact OE2-NE 2.86Å; E47-R108 IonicContact OE2-NH2 3.1Å; E47-R108 PolarHBondContact OE2-NH2 2.8Å; P94-R108 HydrophobicContact CB-CG 4.18Å; W95-R108 CarbonylContact O-C 3.58Å; W95-R108 WeakPolarHBondContact O-CA 3.04Å; R108-F143 WeakPolarHBondContact O-CA 3.31Å; R108-M144 PolarHBondContact N-O 3.5Å; R108-M144 PolarHBondContact O-N 3.11Å; R108-V146 HydrophobicContact CB-CG2 3.59Å
109G94.5Very high87.9Confident0 Ų080.6 Ų80.60%042%0.42CS..EExtended strand (participates in β ladder)trans-94108.4178.700000111.2P94 W95 N142P94-G109 CarbonylContact C-O 3.54Å; P94-G109 VanDerWaalsContact CA-O 3.31Å; P94-G109 WeakPolarHBondContact CA-O 3.22Å; P94-G109 WeakPolarHBondContact CB-O 3.42Å; W95-G109 PolarHBondContact N-O 2.89Å; W95-G109 PolarHBondContact O-N 3.35Å; G109-N142 WeakPolarHBondContact CA-O 3.49Å
110I92.6Very high87.8Confident71 Ų7186.4 Ų86.436%0.36445%0.451SS..EExtended strand (participates in β ladder)trans-93.8135.8176.1-58.3176.9000108.5E112 Y141 N142 M144I110-E112 PolarHBondContact O-N 3.48Å; I110-Y141 WeakPolarHBondContact O-CA 3.31Å; I110-N142 PolarHBondContact N-O 3.02Å; I110-N142 PolarHBondContact O-N 2.91Å; I110-M144 HydrophobicContact CD1-CE 3.53Å; I110-M144 HydrophobicContact CG1-CE 4.46Å
111R92.7Very high88.1Confident125 Ų12588.4 Ų88.447%0.47245%0.454SS..EExtended strand (participates in β ladder)trans-66.5123.6177-169.2174.670.8145.72.8110G113 E139 Y141R111-G113 PolarHBondContact O-N 3.03Å; R111-E139 IonicContact NH1-OE1 2.87Å; R111-E139 PolarHBondContact NH1-OE1 3.42Å; R111-Y141 HydrophobicContact CB-CD1 3.94Å; R111-Y141 HydrophobicContact CB-CE1 3.68Å; R111-Y141 HydrophobicContact CG-CD1 4.45Å; R111-Y141 HydrophobicContact CG-CE1 4.05Å
112E90.1Very high88.7Confident70 Ų7090 Ų9033%0.32746%0.455SS..PPolyproline II helixtrans-77.6119.2175-166.7167.817100108.6I110 V115 W140I110-E112 PolarHBondContact O-N 3.48Å; E112-V115 HydrophobicContact CB-CG2 3.94Å; E112-V115 HydrophobicContact CG-CG2 3.88Å; E112-W140 HydrophobicContact CB-CB 4.18Å; E112-W140 PolarHBondContact N-O 3.43Å
113G86.8Confident89.4Confident68 Ų6883.6 Ų83.670%0.70143%0.429SS*.THydrogen-bonded Turntrans-79.7148.6176.700000111.5R111R111-G113 PolarHBondContact O-N 3.03Å
114G84.2Confident89.9Confident50 Ų5083.1 Ų83.152%0.51543%0.426SS..THydrogen-bonded Turntrans86.93171.900000116S116 E117G114-S116 VanDerWaalsContact C-N 3.3Å; G114-S116 PolarHBondContact O-N 2.91Å; G114-E117 PolarHBondContact O-N 3.24Å
115V76.9Confident90.3Very high24 Ų2482.9 Ų82.915%0.14542%0.424CS..THydrogen-bonded Turntrans-63.6-33.7-174.6-179.30000112.6E112 Y121 W140E112-V115 HydrophobicContact CB-CG2 3.94Å; E112-V115 HydrophobicContact CG-CG2 3.88Å; V115-Y121 HydrophobicContact CG1-CD2 3.6Å; V115-Y121 HydrophobicContact CG1-CE2 3.52Å; V115-Y121 VanDerWaalsContact O-CE2 3.25Å; V115-Y121 WeakPolarHBondContact O-CE2 3.38Å; V115-W140 HydrophobicContact CG1-CB 4.28Å; V115-W140 HydrophobicContact CG1-CE3 4.02Å; V115-W140 HydrophobicContact CG2-CB 3.85Å; V115-W140 HydrophobicContact CG2-CE3 4.09Å
116S80.4Confident90.5Very high83 Ų8383.1 Ų83.158%0.5843%0.428SS*.THydrogen-bonded Turntrans-103.315.8-177.7690000114.4G114G114-S116 VanDerWaalsContact C-N 3.3Å; G114-S116 PolarHBondContact O-N 2.91Å
117E85.3Confident90.5Very high139 Ų13981.7 Ų81.765%0.6543%0.43SS*.SBendtrans-83.4-32-173.5-167.9174.3170.100113.1G114G114-E117 PolarHBondContact O-N 3.24Å
118H89.2Confident90.2Very high169 Ų16982.8 Ų82.878%0.78244%0.444SS*.SBendtrans-121-17.8-174.8-55.8-39.5000114
119A90.9Very high89.8Confident53 Ų5386.5 Ų86.544%0.43847%0.465SS..  trans-154.6145.7-179.900000110.3
120D91.7Very high89.6Confident124 Ų12490.7 Ų90.766%0.66349%0.487SS*.  trans-95132.2171.4-67.7-38.2000109.9
121Y93.2Very high89.6Confident110 Ų11090 Ų9043%0.43148%0.484SS..  trans-94.1138.2176.8-66.2-89000110.1V115 V137V115-Y121 HydrophobicContact CG1-CD2 3.6Å; V115-Y121 HydrophobicContact CG1-CE2 3.52Å; V115-Y121 VanDerWaalsContact O-CE2 3.25Å; V115-Y121 WeakPolarHBondContact O-CE2 3.38Å; Y121-V137 WeakPolarHBondContact O-CB 3.48Å; Y121-V137 WeakPolarHBondContact O-CG2 3.38Å; Y121-V137 PolarHBondContact O-N 3.47Å
122W93.8Very high89.8Confident107 Ų10786.4 Ų86.441%0.40547%0.472SS..EExtended strand (participates in β ladder)trans-124.6138178.9-68.579.2000109.8V14 F124 A134 Y135 P136V14-W122 HydrophobicContact CB-CZ3 4.48Å; V14-W122 HydrophobicContact CG1-CH2 3.91Å; V14-W122 HydrophobicContact CG1-CZ3 3.66Å; V14-W122 HydrophobicContact CG2-CH2 4.39Å; V14-W122 HydrophobicContact CG2-CZ3 4Å; W122-F124 HydrophobicContact CB-CD2 4.44Å; W122-F124 HydrophobicContact CB-CE2 3.88Å; W122-A134 HydrophobicContact CE3-CB 3.85Å; W122-A134 HydrophobicContact CZ3-CB 4.37Å; W122-Y135 CarbonylContact C-O 3.54Å; W122-Y135 WeakPolarHBondContact CA-O 3.38Å; W122-P136 HydrophobicContact CD2-CB 4.41Å; W122-P136 HydrophobicContact CE3-CB 4.23Å; W122-P136 HydrophobicContact CH2-CB 4.13Å; W122-P136 HydrophobicContact CH2-CG 4.4Å; W122-P136 HydrophobicContact CZ2-CB 4.29Å; W122-P136 HydrophobicContact CZ3-CB 4.1Å; W122-P136 HydrophobicContact CZ3-CG 4.24Å
123I94.2Very high90Very high55 Ų5583.6 Ų83.628%0.28246%0.459SS..EExtended strand (participates in β ladder)trans-103.1118.6172.9-69.1164.1000108.1V23 I25 V125 A134 Y135 V137V23-I123 HydrophobicContact CG1-CD1 3.47Å; V23-I123 VanDerWaalsContact CG1-CD1 3.47Å; I25-I123 HydrophobicContact CD1-CD1 4.42Å; I25-I123 HydrophobicContact CG1-CD1 4.03Å; I123-V125 HydrophobicContact CG2-CG2 4Å; I123-A134 WeakPolarHBondContact O-CA 3.41Å; I123-Y135 PolarHBondContact N-O 3.41Å; I123-Y135 PolarHBondContact O-N 3.03Å; I123-V137 HydrophobicContact CD1-CG2 3.64Å; I123-V137 HydrophobicContact CG1-CG2 3.68Å
124F95.5Very high90.4Very high109 Ų10980.4 Ų80.448%0.47843%0.426SS..EExtended strand (participates in β ladder)trans-92.5113.8175-70.1-101.5000109.2V12 W122 F132 A134V12-F124 HydrophobicContact CB-CE1 4.37Å; V12-F124 HydrophobicContact CG1-CD1 4.13Å; V12-F124 HydrophobicContact CG1-CE1 3.53Å; V12-F124 HydrophobicContact CG1-CZ 4.49Å; V12-F124 HydrophobicContact CG2-CD1 4.33Å; V12-F124 HydrophobicContact CG2-CE1 3.86Å; W122-F124 HydrophobicContact CB-CD2 4.44Å; W122-F124 HydrophobicContact CB-CE2 3.88Å; F124-F132 HydrophobicContact CB-CB 4.5Å; F124-F132 HydrophobicContact CB-CD1 4.03Å; F124-F132 HydrophobicContact CD1-CB 3.98Å; F124-F132 HydrophobicContact CD1-CG 4.49Å; F124-A134 HydrophobicContact CD1-CB 4.02Å; F124-A134 HydrophobicContact CE1-CB 3.86Å; F124-A134 HydrophobicContact CG-CB 4.5Å; F124-A134 HydrophobicContact CZ-CB 4.16Å
125V94.9Very high90.9Very high68 Ų6880.9 Ų80.941%0.41241%0.413SS..EExtended strand (participates in β ladder)trans-101.3123.3174.6-177.60000108.1I123 S127 F132 D133 Y135I123-V125 HydrophobicContact CG2-CG2 4Å; V125-S127 PolarHBondContact O-N 2.89Å; V125-S127 VanDerWaalsContact O-N 3.11Å; V125-F132 WeakPolarHBondContact O-CA 3.49Å; V125-D133 PolarHBondContact N-O 2.79Å; V125-D133 PolarHBondContact O-N 3.05Å; V125-Y135 HydrophobicContact CB-CE2 4.19Å; V125-Y135 HydrophobicContact CG2-CD2 3.89Å; V125-Y135 HydrophobicContact CG2-CE2 3.92Å
126K94.4Very high91.7Very high128 Ų12882.3 Ų82.356%0.55742%0.422SS*.EExtended strand (participates in β ladder)trans-69.8107.6174.2-171.6172-178170.20108.7G128 E129 F132K126-G128 WeakPolarHBondContact CE-O 3.25Å; K126-G128 WeakPolarHBondContact CG-O 3.39Å; K126-E129 WeakPolarHBondContact CE-O 3.47Å; K126-E129 PolarHBondContact NZ-O 2.87Å; K126-F132 HydrophobicContact CB-CD1 4.05Å; K126-F132 HydrophobicContact CB-CE1 3.68Å; K126-F132 HydrophobicContact CB-CZ 4.41Å; K126-F132 HydrophobicContact CG-CE1 4.14Å; K126-F132 HydrophobicContact CG-CZ 4.43Å
127S91.2Very high92.2Very high69 Ų6979.3 Ų79.348%0.48340%0.4SS..  trans-92.2-23.8-177.1-157.40000111.5V125 I131 D133V125-S127 PolarHBondContact O-N 2.89Å; V125-S127 VanDerWaalsContact O-N 3.11Å; S127-I131 PolarHBondContact N-O 2.69Å; S127-D133 WeakPolarHBondContact CB-OD2 3.35Å; S127-D133 PolarHBondContact OG-OD2 2.74Å
128G88.5Confident92.4Very high30 Ų3075.5 Ų75.531%0.30939%0.39SS..SBendtrans-158.1-167.9176.500000111.7K126 N130 I131K126-G128 WeakPolarHBondContact CE-O 3.25Å; K126-G128 WeakPolarHBondContact CG-O 3.39Å; G128-N130 PolarHBondContact O-N 3.24Å; G128-I131 PolarHBondContact N-O 2.55Å
129E85.6Confident92.5Very high165 Ų16570 Ų7077%0.77136%0.364SS*.SBendtrans-58.3-49-175.5-70.2-175.9165.200112.5K126K126-E129 WeakPolarHBondContact CE-O 3.47Å; K126-E129 PolarHBondContact NZ-O 2.87Å
130N88.9Confident92.6Very high88 Ų8870 Ų7047%0.47135%0.353SS..SBendtrans-121.720.8-176.3-62.1-16.9000113.5F10 I11 G128F10-N130 HydrophobicContact CD1-CB 4.26Å; I11-N130 PolarHBondContact N-O 3.21Å; G128-N130 PolarHBondContact O-N 3.24Å
131I94.1Very high92.7Very high56 Ų5664.1 Ų64.129%0.28732%0.321SS..EExtended strand (participates in β ladder)trans-125125.3-175.7-55.1173.9000110.3I11 R13 S127 G128I11-I131 WeakPolarHBondContact O-CA 3.31Å; R13-I131 HydrophobicContact CG-CG2 4.24Å; S127-I131 PolarHBondContact N-O 2.69Å; G128-I131 PolarHBondContact N-O 2.55Å
132F96.1Very high92.8Very high49 Ų4961.8 Ų61.822%0.21532%0.316CS..EExtended strand (participates in β ladder)trans-112133.3170.9-72.4-83.1000110.8F10 I11 V12 R13 F124 V125 K126F10-F132 HydrophobicContact CB-CD2 3.92Å; F10-F132 HydrophobicContact CB-CE2 4.07Å; F10-F132 AromaticContact CD1-CD2 3.99Å; F10-F132 HydrophobicContact CD1-CD2 3.99Å; F10-F132 AromaticContact CD1-CE2 3.45Å; F10-F132 HydrophobicContact CD1-CE2 3.45Å; F10-F132 VanDerWaalsContact CD1-CE2 3.45Å; F10-F132 HydrophobicContact CD2-CE2 4.34Å; F10-F132 AromaticContact CE1-CE2 3.94Å; F10-F132 HydrophobicContact CE1-CE2 3.94Å; F10-F132 HydrophobicContact CG-CD2 4.08Å; F10-F132 AromaticContact CG-CE2 3.7Å; F10-F132 HydrophobicContact CG-CE2 3.7Å; I11-F132 PolarHBondContact O-N 3.31Å; V12-F132 CarbonylContact C-O 3.55Å; V12-F132 WeakPolarHBondContact CA-O 3.36Å; V12-F132 HydrophobicContact CG2-CB 4.43Å; R13-F132 PolarHBondContact N-O 3Å; F124-F132 HydrophobicContact CB-CB 4.5Å; F124-F132 HydrophobicContact CB-CD1 4.03Å; F124-F132 HydrophobicContact CD1-CB 3.98Å; F124-F132 HydrophobicContact CD1-CG 4.49Å; V125-F132 WeakPolarHBondContact O-CA 3.49Å; K126-F132 HydrophobicContact CB-CD1 4.05Å; K126-F132 HydrophobicContact CB-CE1 3.68Å; K126-F132 HydrophobicContact CB-CZ 4.41Å; K126-F132 HydrophobicContact CG-CE1 4.14Å; K126-F132 HydrophobicContact CG-CZ 4.43Å
133D95Very high92.8Very high11 Ų1156.8 Ų56.86%0.05930%0.297CS..EExtended strand (participates in β ladder)trans-96.9121168.3-66.7-29.8000108.1R13 P15 V125 S127 Y135R13-D133 IonicContact CZ-OD1 3.28Å; R13-D133 VanDerWaalsContact CZ-OD1 3.28Å; R13-D133 IonicContact NE-OD1 2.83Å; R13-D133 PolarHBondContact NE-OD1 3.28Å; R13-D133 IonicContact NH2-OD1 2.86Å; R13-D133 PolarHBondContact NH2-OD1 3.47Å; R13-D133 IonicContact NH2-OD2 3.09Å; R13-D133 PolarHBondContact NH2-OD2 3.35Å; R13-D133 VanDerWaalsContact NH2-OD2 3.09Å; R13-D133 CarbonylContact O-C 3.54Å; R13-D133 WeakPolarHBondContact O-CA 2.98Å; P15-D133 HydrophobicContact CG-CB 3.89Å; V125-D133 PolarHBondContact N-O 2.79Å; V125-D133 PolarHBondContact O-N 3.05Å; S127-D133 WeakPolarHBondContact CB-OD2 3.35Å; S127-D133 PolarHBondContact OG-OD2 2.74Å; D133-Y135 HydrophobicContact CB-CE2 3.83Å
134A94.7Very high92.7Very high2 Ų258.8 Ų58.82%0.01731%0.307CS..EExtended strand (participates in β ladder)trans-100.1120.9-178.100000110.3V12 R13 V14 W122 I123 F124V12-A134 HydrophobicContact CG1-CB 3.81Å; R13-A134 PolarHBondContact O-N 2.9Å; V14-A134 HydrophobicContact CG2-CB 4.24Å; W122-A134 HydrophobicContact CE3-CB 3.85Å; W122-A134 HydrophobicContact CZ3-CB 4.37Å; I123-A134 WeakPolarHBondContact O-CA 3.41Å; F124-A134 HydrophobicContact CD1-CB 4.02Å; F124-A134 HydrophobicContact CE1-CB 3.86Å; F124-A134 HydrophobicContact CG-CB 4.5Å; F124-A134 HydrophobicContact CZ-CB 4.16Å
135Y94Very high92.6Very high60 Ų6056.8 Ų56.824%0.23531%0.31CS..EExtended strand (participates in β ladder)trans-111.5128.8-179.9-63.7-81.7000111P15 L17 V23 W122 I123 V125 D133P15-Y135 HydrophobicContact CB-CE1 4.17Å; P15-Y135 HydrophobicContact CG-CE1 4.07Å; L17-Y135 HydrophobicContact CD1-CD1 3.48Å; L17-Y135 VanDerWaalsContact CD1-CD1 3.48Å; L17-Y135 HydrophobicContact CD1-CE1 4.04Å; L17-Y135 HydrophobicContact CD2-CD1 3.96Å; L17-Y135 HydrophobicContact CG-CD1 3.97Å; L17-Y135 HydrophobicContact CG-CE1 4.27Å; V23-Y135 HydrophobicContact CG2-CD1 4.43Å; V23-Y135 HydrophobicContact CG2-CG 4.33Å; W122-Y135 CarbonylContact C-O 3.54Å; W122-Y135 WeakPolarHBondContact CA-O 3.38Å; I123-Y135 PolarHBondContact N-O 3.41Å; I123-Y135 PolarHBondContact O-N 3.03Å; V125-Y135 HydrophobicContact CB-CE2 4.19Å; V125-Y135 HydrophobicContact CG2-CD2 3.89Å; V125-Y135 HydrophobicContact CG2-CE2 3.92Å; D133-Y135 HydrophobicContact CB-CE2 3.83Å
136P93.3Very high92.3Very high53 Ų5356.4 Ų56.434%0.34431%0.308SS..EExtended strand (participates in β ladder)trans-72.2134.3176.629.8-33.7000110.7W122W122-P136 HydrophobicContact CD2-CB 4.41Å; W122-P136 HydrophobicContact CE3-CB 4.23Å; W122-P136 HydrophobicContact CH2-CB 4.13Å; W122-P136 HydrophobicContact CH2-CG 4.4Å; W122-P136 HydrophobicContact CZ2-CB 4.29Å; W122-P136 HydrophobicContact CZ3-CB 4.1Å; W122-P136 HydrophobicContact CZ3-CG 4.24Å
137V92.8Very high91.8Very high20 Ų2054.4 Ų54.412%0.12131%0.31CS..EExtended strand (participates in β ladder)trans-82.5122.6177.8178.50000109I25 Y121 I123I25-V137 HydrophobicContact CD1-CB 4.42Å; I25-V137 HydrophobicContact CD1-CG1 3.76Å; I25-V137 HydrophobicContact CD1-CG2 3.82Å; I25-V137 HydrophobicContact CG1-CG1 3.75Å; I25-V137 HydrophobicContact CG1-CG2 4.15Å; Y121-V137 WeakPolarHBondContact O-CB 3.48Å; Y121-V137 WeakPolarHBondContact O-CG2 3.38Å; Y121-V137 PolarHBondContact O-N 3.47Å; I123-V137 HydrophobicContact CD1-CG2 3.64Å; I123-V137 HydrophobicContact CG1-CG2 3.68Å
138S89.4Confident91.4Very high60 Ų6058.8 Ų58.842%0.4232%0.316SS..EExtended strand (participates in β ladder)trans-81.6-48178.2-57.40000112.4V23V23-S138 PolarHBondContact O-N 2.65Å
139E91Very high90.9Very high53 Ų5365 Ų6525%0.24834%0.335CS..EExtended strand (participates in β ladder)trans-146.3151.3-171.5-59.3-174.9141.400111.6T24 I25 R111 Y141T24-E139 VanDerWaalsContact CA-O 3.31Å; T24-E139 WeakPolarHBondContact CA-O 3.12Å; T24-E139 HydrophobicContact CG2-CB 4.13Å; I25-E139 PolarHBondContact N-O 2.99Å; R111-E139 IonicContact NH1-OE1 2.87Å; R111-E139 PolarHBondContact NH1-OE1 3.42Å; E139-Y141 HydrophobicContact CB-CE2 3.87Å; E139-Y141 PolarHBondContact OE2-OH 3.02Å
140W92.9Very high90.7Very high52 Ų5266.1 Ų66.120%0.19734%0.337CS..EExtended strand (participates in β ladder)trans-114.3134.7172-156.2-11000110.2I25 K27 E112 V115I25-W140 HydrophobicContact CB-CG 4.14Å; I25-W140 HydrophobicContact CG2-CG 4.36Å; I25-W140 VanDerWaalsContact O-CD1 3.29Å; K27-W140 HydrophobicContact CB-CZ2 4.22Å; K27-W140 HydrophobicContact CD-CZ2 3.65Å; K27-W140 HydrophobicContact CG-CZ2 4.33Å; E112-W140 HydrophobicContact CB-CB 4.18Å; E112-W140 PolarHBondContact N-O 3.43Å; V115-W140 HydrophobicContact CG1-CB 4.28Å; V115-W140 HydrophobicContact CG1-CE3 4.02Å; V115-W140 HydrophobicContact CG2-CB 3.85Å; V115-W140 HydrophobicContact CG2-CE3 4.09Å
141Y94.2Very high90.1Very high2 Ų266.2 Ų66.21%0.00835%0.35CS..EExtended strand (participates in β ladder)trans-117.9130.1170.8-62.9-90.7000110.8T24 I25 F26 K27 R46 W95 I110 R111 E139T24-Y141 HydrophobicContact CG2-CE2 4.28Å; I25-Y141 PolarHBondContact O-N 3.24Å; F26-Y141 HydrophobicContact CD1-CD2 4.12Å; F26-Y141 HydrophobicContact CD1-CG 4.46Å; F26-Y141 AromaticContact CE1-CD2 3.85Å; F26-Y141 HydrophobicContact CE1-CD2 3.85Å; F26-Y141 HydrophobicContact CE1-CG 4.41Å; K27-Y141 PolarHBondContact N-O 3.06Å; R46-Y141 PolarHBondContact NH2-OH 3.21Å; W95-Y141 AromaticContact CD1-CD1 3.38Å; W95-Y141 AromaticContact CD1-CD2 3.85Å; W95-Y141 AromaticContact CD1-CE1 3.28Å; W95-Y141 AromaticContact CD1-CE2 3.81Å; W95-Y141 AromaticContact CD1-CG 3.64Å; W95-Y141 AromaticContact CD1-CZ 3.52Å; W95-Y141 HydrophobicContact CG-CE1 4.48Å; W95-Y141 AromaticContact NE1-CD1 3.99Å; W95-Y141 AromaticContact NE1-CD2 3.89Å; W95-Y141 AromaticContact NE1-CE1 3.49Å; W95-Y141 AromaticContact NE1-CE2 3.43Å; W95-Y141 AromaticContact NE1-CZ 3.2Å; I110-Y141 WeakPolarHBondContact O-CA 3.31Å; R111-Y141 HydrophobicContact CB-CD1 3.94Å; R111-Y141 HydrophobicContact CB-CE1 3.68Å; R111-Y141 HydrophobicContact CG-CD1 4.45Å; R111-Y141 HydrophobicContact CG-CE1 4.05Å; E139-Y141 HydrophobicContact CB-CE2 3.87Å; E139-Y141 PolarHBondContact OE2-OH 3.02Å
142N94.2Very high89.2Confident61 Ų6167.9 Ų67.933%0.32636%0.359SS..EExtended strand (participates in β ladder)trans-97.5116.2174.9-1719.5000109.7G109 I110G109-N142 WeakPolarHBondContact CA-O 3.49Å; I110-N142 PolarHBondContact N-O 3.02Å; I110-N142 PolarHBondContact O-N 2.91Å
143F94.2Very high88.3Confident2 Ų271 Ų711%0.00938%0.378CS..EExtended strand (participates in β ladder)trans-91.6125.3-178-79.5-93.8000111.9F26 K27 F28 L44 W95 L97 R108F26-F143 HydrophobicContact CB-CD2 3.96Å; F26-F143 HydrophobicContact CB-CE2 3.58Å; F26-F143 AromaticContact CD1-CE2 3.52Å; F26-F143 HydrophobicContact CD1-CE2 3.52Å; F26-F143 HydrophobicContact CD1-CZ 4.16Å; F26-F143 HydrophobicContact CD2-CE2 4.34Å; F26-F143 HydrophobicContact CE1-CE2 4.26Å; F26-F143 HydrophobicContact CG-CD2 4.42Å; F26-F143 AromaticContact CG-CE2 3.56Å; F26-F143 HydrophobicContact CG-CE2 3.56Å; F26-F143 HydrophobicContact CG-CZ 4.21Å; K27-F143 WeakPolarHBondContact O-CB 3.48Å; K27-F143 PolarHBondContact O-N 3.44Å; F28-F143 HydrophobicContact CD1-CB 3.67Å; F28-F143 HydrophobicContact CD1-CG 4.35Å; F28-F143 HydrophobicContact CE1-CB 3.62Å; F28-F143 HydrophobicContact CE1-CD1 4.28Å; F28-F143 HydrophobicContact CE1-CD2 4.34Å; F28-F143 AromaticContact CE1-CG 3.82Å; F28-F143 HydrophobicContact CE1-CG 3.82Å; F28-F143 HydrophobicContact CZ-CB 4.41Å; F28-F143 HydrophobicContact CZ-CD2 4.35Å; F28-F143 HydrophobicContact CZ-CG 4.24Å; L44-F143 HydrophobicContact CD1-CZ 4.22Å; W95-F143 HydrophobicContact CB-CE1 4.25Å; W95-F143 HydrophobicContact CB-CZ 3.95Å; L97-F143 HydrophobicContact CB-CD1 4.06Å; L97-F143 HydrophobicContact CB-CE1 3.53Å; L97-F143 HydrophobicContact CB-CZ 4.43Å; L97-F143 HydrophobicContact CD2-CD1 4.33Å; L97-F143 HydrophobicContact CD2-CE1 4.25Å; L97-F143 HydrophobicContact CG-CE1 4.5Å; R108-F143 WeakPolarHBondContact O-CA 3.31Å
144M92.7Very high87.3Confident97 Ų9776.2 Ų76.248%0.47840%0.404SS..EExtended strand (participates in β ladder)trans-113144.6172.9-59.5-172.2-60.900110.3Y107 R108 I110 V146Y107-M144 CarbonylContact C-O 3.59Å; Y107-M144 WeakPolarHBondContact CA-O 3.22Å; R108-M144 PolarHBondContact N-O 3.5Å; R108-M144 PolarHBondContact O-N 3.11Å; I110-M144 HydrophobicContact CD1-CE 3.53Å; I110-M144 HydrophobicContact CG1-CE 4.46Å; M144-V146 PolarHBondContact O-N 2.75Å
145A92.2Very high86.6Confident66 Ų6681.9 Ų81.955%0.54544%0.435SS..EExtended strand (participates in β ladder)trans-65.7129.9174.400000110.5L32 Y107L32-A145 HydrophobicContact CD2-CB 3.58Å; Y107-A145 HydrophobicContact CD1-CB 4.26Å; Y107-A145 HydrophobicContact CE1-CB 4.34Å
146V89Confident85.9Confident60 Ų6083.7 Ų83.736%0.36445%0.445SS..EExtended strand (participates in β ladder)trans-88.3119.3169.9-1780000107.4K106 R108 M144 R148K106-V146 HydrophobicContact CB-CB 4.01Å; K106-V146 HydrophobicContact CB-CG2 4.48Å; K106-V146 PolarHBondContact O-N 3.21Å; R108-V146 HydrophobicContact CB-CG2 3.59Å; M144-V146 PolarHBondContact O-N 2.75Å; V146-R148 PolarHBondContact O-N 3.37Å
147S84.9Confident85.3Confident86 Ų8683.2 Ų83.260%0.60145%0.446SS*.PPolyproline II helixtrans-56.9135.1172.9178.90000109.7F149S147-F149 WeakPolarHBondContact CB-O 3.46Å; S147-F149 PolarHBondContact O-N 3.29Å; S147-F149 PolarHBondContact OG-N 3.49Å; S147-F149 PolarHBondContact OG-O 3.49Å
148R82.3Confident84.6Confident161 Ų16186.5 Ų86.561%0.60846%0.46SS*.SBendtrans-61.2-27.1175.9-66.1-176-68.2-166.9-1.8112.1V146V146-R148 PolarHBondContact O-N 3.37Å
149F78.5Confident84Confident162 Ų16289.5 Ų89.571%0.71147%0.467SS*.SBendtrans-115.6126.5179-56.3-72.3000109.4S147S147-F149 WeakPolarHBondContact CB-O 3.46Å; S147-F149 PolarHBondContact O-N 3.29Å; S147-F149 PolarHBondContact OG-N 3.49Å; S147-F149 PolarHBondContact OG-O 3.49Å
150K80.8Confident83.2Confident188 Ų18891.8 Ų91.882%0.81748%0.476SS*.PPolyproline II helixtrans-78.8125.4167.6-179.5164.9179.2168.10107.6L152K150-L152 PolarHBondContact O-N 3.16Å
151A76.2Confident82.1Confident90 Ų9096.2 Ų96.274%0.74450%0.497SS*.PPolyproline II helixtrans-59.4129169.800000108D153A151-D153 PolarHBondContact O-N 3.4Å
152L74.6Confident81.1Confident90 Ų90102.9 Ų102.947%0.47153%0.526SS..PPolyproline II helixtrans-65.9135.4174.1-7199000108.1K150 Q156 A157 K160K150-L152 PolarHBondContact O-N 3.16Å; L152-Q156 HydrophobicContact CB-CB 4.39Å; L152-Q156 HydrophobicContact CD2-CB 4.39Å; L152-Q156 HydrophobicContact CD2-CG 3.95Å; L152-A157 HydrophobicContact CB-CB 4.04Å; L152-K160 HydrophobicContact CD2-CB 4.35Å; L152-K160 HydrophobicContact CD2-CG 3.71Å
153D76.5Confident80.1Confident114 Ų114102.8 Ų102.861%0.6152%0.524SS*.PPolyproline II helixtrans-63.9157173.2-149.7-10.8000110A151 D155 Q156 A157A151-D153 PolarHBondContact O-N 3.4Å; D153-D155 VanDerWaalsContact C-N 3.25Å; D153-D155 PolarHBondContact O-N 3.41Å; D153-Q156 HydrophobicContact CB-CB 4.44Å; D153-Q156 CarbonylContact O-C 3.54Å; D153-Q156 WeakPolarHBondContact O-CA 3.38Å; D153-Q156 PolarHBondContact O-N 2.95Å; D153-A157 VanDerWaalsContact O-CB 3.32Å; D153-A157 WeakPolarHBondContact O-CB 3.48Å; D153-A157 PolarHBondContact O-N 3.34Å
154I76Confident78.6Confident121 Ų121111.2 Ų111.262%0.62156%0.555SS**Hα-helixtrans-54.4-45.8-173.4-63.3170.1000110.5Q156 A157 E158I154-Q156 VanDerWaalsContact C-N 3.35Å; I154-Q156 PolarHBondContact O-N 3.31Å; I154-A157 PolarHBondContact O-N 2.86Å; I154-E158 HydrophobicContact CG2-CG 4.49Å; I154-E158 WeakPolarHBondContact O-CB 3.26Å; I154-E158 WeakPolarHBondContact O-CG 3.4Å; I154-E158 PolarHBondContact O-N 3.47Å
155D78.9Confident76.8Confident122 Ų122109.4 Ų109.465%0.65256%0.562SS**Hα-helixtrans-62.8-40.3178.2-63.6-25.4000112.5D153 E159D153-D155 VanDerWaalsContact C-N 3.25Å; D153-D155 PolarHBondContact O-N 3.41Å; D155-E159 WeakPolarHBondContact O-CB 3.18Å; D155-E159 PolarHBondContact O-N 3.44Å
156Q80.4Confident75.4Confident97 Ų97114.7 Ų114.745%0.45357%0.572SS.*Hα-helixtrans-73.7-35.2179.2-159.2-171.913.100111.6L152 D153 I154 K160L152-Q156 HydrophobicContact CB-CB 4.39Å; L152-Q156 HydrophobicContact CD2-CB 4.39Å; L152-Q156 HydrophobicContact CD2-CG 3.95Å; D153-Q156 HydrophobicContact CB-CB 4.44Å; D153-Q156 CarbonylContact O-C 3.54Å; D153-Q156 WeakPolarHBondContact O-CA 3.38Å; D153-Q156 PolarHBondContact O-N 2.95Å; I154-Q156 VanDerWaalsContact C-N 3.35Å; I154-Q156 PolarHBondContact O-N 3.31Å; Q156-K160 WeakPolarHBondContact O-CB 3.47Å; Q156-K160 VanDerWaalsContact O-CG 3.26Å; Q156-K160 WeakPolarHBondContact O-CG 3.45Å; Q156-K160 PolarHBondContact O-N 2.93Å
157A79.8Confident73.7Confident43 Ų43115.1 Ų115.136%0.35558%0.575SS.*Hα-helixtrans-67.4-43.3174.400000110.1L152 D153 I154 K160 F161L152-A157 HydrophobicContact CB-CB 4.04Å; D153-A157 VanDerWaalsContact O-CB 3.32Å; D153-A157 WeakPolarHBondContact O-CB 3.48Å; D153-A157 PolarHBondContact O-N 3.34Å; I154-A157 PolarHBondContact O-N 2.86Å; A157-K160 CarbonylContact O-C 3.56Å; A157-K160 PolarHBondContact O-N 2.98Å; A157-F161 WeakPolarHBondContact O-CB 3.25Å; A157-F161 PolarHBondContact O-N 2.77Å
158E77.5Confident72.4Confident90 Ų90118.6 Ų118.642%0.42159%0.586SS.*Hα-helixtrans-62.6-43.8173.2-81.4-168.6-163.200112.1I154 K160 F161 K162I154-E158 HydrophobicContact CG2-CG 4.49Å; I154-E158 WeakPolarHBondContact O-CB 3.26Å; I154-E158 WeakPolarHBondContact O-CG 3.4Å; I154-E158 PolarHBondContact O-N 3.47Å; E158-K160 VanDerWaalsContact C-N 3.35Å; E158-F161 CarbonylContact O-C 3.59Å; E158-F161 PolarHBondContact O-N 3.1Å; E158-K162 VanDerWaalsContact O-CB 3.32Å; E158-K162 WeakPolarHBondContact O-CB 3.38Å; E158-K162 WeakPolarHBondContact O-CD 3.33Å; E158-K162 WeakPolarHBondContact O-CG 3.15Å; E158-K162 PolarHBondContact O-N 3.36Å; E158-K162 IonicContact OE2-NZ 3.19Å; E158-K162 PolarHBondContact OE2-NZ 3.49Å
159E78.2Confident71.5Confident122 Ų122114.8 Ų114.857%0.5758%0.578SS**Hα-helixtrans-63.5-44.1176.6-170.1176.9-165.900110.6D155 F161 K162 E163D155-E159 WeakPolarHBondContact O-CB 3.18Å; D155-E159 PolarHBondContact O-N 3.44Å; E159-F161 VanDerWaalsContact C-N 3.28Å; E159-F161 PolarHBondContact O-N 2.85Å; E159-K162 WeakPolarHBondContact O-CB 3.32Å; E159-K162 PolarHBondContact O-N 3.14Å; E159-E163 WeakPolarHBondContact O-CG 3.33Å; E159-E163 PolarHBondContact O-N 3.43Å
160K73.8Confident70.9Confident101 Ų101112.3 Ų112.344%0.43957%0.568SS.*Hα-helixtrans-64.6-32.3174.2-75.4-75.4167.6-154.80112.7L152 Q156 A157 E158 E163 R164L152-K160 HydrophobicContact CD2-CB 4.35Å; L152-K160 HydrophobicContact CD2-CG 3.71Å; Q156-K160 WeakPolarHBondContact O-CB 3.47Å; Q156-K160 VanDerWaalsContact O-CG 3.26Å; Q156-K160 WeakPolarHBondContact O-CG 3.45Å; Q156-K160 PolarHBondContact O-N 2.93Å; A157-K160 CarbonylContact O-C 3.56Å; A157-K160 PolarHBondContact O-N 2.98Å; E158-K160 VanDerWaalsContact C-N 3.35Å; K160-E163 WeakPolarHBondContact CD-OE2 3.46Å; K160-E163 IonicContact NZ-OE2 3.87Å; K160-E163 PolarHBondContact NZ-OE2 2.77Å; K160-E163 WeakPolarHBondContact O-CB 3.32Å; K160-E163 PolarHBondContact O-N 3.37Å; K160-R164 WeakPolarHBondContact O-CG 3.38Å; K160-R164 PolarHBondContact O-N 3.09Å
161F69.6Low70.3Confident146 Ų146111.3 Ų111.364%0.6456%0.564SS**Hα-helixtrans-73.4-41.1175.9-168.9-95.1000111.4A157 E158 E159 E163 R164 G165A157-F161 WeakPolarHBondContact O-CB 3.25Å; A157-F161 PolarHBondContact O-N 2.77Å; E158-F161 CarbonylContact O-C 3.59Å; E158-F161 PolarHBondContact O-N 3.1Å; E159-F161 VanDerWaalsContact C-N 3.28Å; E159-F161 PolarHBondContact O-N 2.85Å; F161-E163 VanDerWaalsContact C-N 3.27Å; F161-E163 PolarHBondContact O-N 3.23Å; F161-R164 WeakPolarHBondContact O-CA 3.45Å; F161-R164 WeakPolarHBondContact O-CB 3.41Å; F161-R164 PolarHBondContact O-N 3.28Å; F161-G165 PolarHBondContact O-N 3.2Å
162K72.8Confident70.1Confident141 Ų141109 Ų10961%0.61355%0.546SS*.Hα-helixtrans-59.3-39.6169-72163.4-170.9158.90110.4E158 E159 G165E158-K162 VanDerWaalsContact O-CB 3.32Å; E158-K162 WeakPolarHBondContact O-CB 3.38Å; E158-K162 WeakPolarHBondContact O-CD 3.33Å; E158-K162 WeakPolarHBondContact O-CG 3.15Å; E158-K162 PolarHBondContact O-N 3.36Å; E158-K162 IonicContact OE2-NZ 3.19Å; E158-K162 PolarHBondContact OE2-NZ 3.49Å; E159-K162 WeakPolarHBondContact O-CB 3.32Å; E159-K162 PolarHBondContact O-N 3.14Å; K162-G165 PolarHBondContact O-N 2.8Å
163E72.6Confident69.7Low60 Ų60108.5 Ų108.528%0.2854%0.543SS..Hα-helixtrans-64.2-39.5171.2-72.8-167.1137.500111.9E159 K160 F161 G165 K166 V167 R207E159-E163 WeakPolarHBondContact O-CG 3.33Å; E159-E163 PolarHBondContact O-N 3.43Å; K160-E163 WeakPolarHBondContact CD-OE2 3.46Å; K160-E163 IonicContact NZ-OE2 3.87Å; K160-E163 PolarHBondContact NZ-OE2 2.77Å; K160-E163 WeakPolarHBondContact O-CB 3.32Å; K160-E163 PolarHBondContact O-N 3.37Å; F161-E163 VanDerWaalsContact C-N 3.27Å; F161-E163 PolarHBondContact O-N 3.23Å; E163-G165 VanDerWaalsContact C-N 3.33Å; E163-G165 PolarHBondContact O-N 3.42Å; E163-K166 WeakPolarHBondContact O-CA 3.49Å; E163-K166 WeakPolarHBondContact O-CB 3.44Å; E163-K166 PolarHBondContact O-N 3.1Å; E163-V167 WeakPolarHBondContact O-CG2 3.45Å; E163-V167 PolarHBondContact O-N 3.3Å; E163-R207 IonicContact OE1-NH2 3.82Å; E163-R207 PolarHBondContact OE1-NH2 2.88Å; E163-R207 VanDerWaalsContact OE1-NH2 3.1Å
164R62.8Low69.6Low178 Ų178109.3 Ų109.367%0.67254%0.541SS*.Hα-helixtrans-62.9-35.8176.9-78.1179.9-177.2-178.12.2112.9K160 F161 K166 V167 L168K160-R164 WeakPolarHBondContact O-CG 3.38Å; K160-R164 PolarHBondContact O-N 3.09Å; F161-R164 WeakPolarHBondContact O-CA 3.45Å; F161-R164 WeakPolarHBondContact O-CB 3.41Å; F161-R164 PolarHBondContact O-N 3.28Å; R164-K166 PolarHBondContact O-N 3.03Å; R164-V167 CarbonylContact O-C 3.55Å; R164-V167 WeakPolarHBondContact O-CA 3.5Å; R164-V167 PolarHBondContact O-N 3.38Å; R164-L168 PolarHBondContact O-N 2.93Å
165G56.8Low69.6Low59 Ų59106.6 Ų106.661%0.60853%0.53SS*.Hα-helixtrans-58.1-29.5171.800000112.9F161 K162 E163 V167F161-G165 PolarHBondContact O-N 3.2Å; K162-G165 PolarHBondContact O-N 2.8Å; E163-G165 VanDerWaalsContact C-N 3.33Å; E163-G165 PolarHBondContact O-N 3.42Å; G165-V167 VanDerWaalsContact C-N 3.32Å
166K60.9Low69.4Low177 Ų177106.3 Ų106.377%0.7753%0.525SS*.THydrogen-bonded Turntrans-77.9-15.6174.7-141.8169.1-170.9167.90113.6E163 R164E163-K166 WeakPolarHBondContact O-CA 3.49Å; E163-K166 WeakPolarHBondContact O-CB 3.44Å; E163-K166 PolarHBondContact O-N 3.1Å; R164-K166 PolarHBondContact O-N 3.03Å
167V55.1Low69.1Low70 Ų70106.3 Ų106.342%0.42453%0.527SS..THydrogen-bonded Turntrans-109.1-5.1-175.1-169.60000112.1E163 R164 G165 N169 Q170E163-V167 WeakPolarHBondContact O-CG2 3.45Å; E163-V167 PolarHBondContact O-N 3.3Å; R164-V167 CarbonylContact O-C 3.55Å; R164-V167 WeakPolarHBondContact O-CA 3.5Å; R164-V167 PolarHBondContact O-N 3.38Å; G165-V167 VanDerWaalsContact C-N 3.32Å; V167-N169 PolarHBondContact O-N 3.36Å; V167-Q170 HydrophobicContact CG1-CG 3.7Å; V167-Q170 PolarHBondContact O-N 2.74Å
168L56.2Low68.9Low159 Ų159113.4 Ų113.483%0.83255%0.545SS*.THydrogen-bonded Turntrans-716.3178.8-155.772.7000114.5R164R164-L168 PolarHBondContact O-N 2.93Å
169N63.4Low68.7Low80 Ų80112.4 Ų112.443%0.42855%0.545SS..THydrogen-bonded Turntrans-106.317168.2-158.1-4.3000112V167 A172 L173V167-N169 PolarHBondContact O-N 3.36Å; N169-A172 WeakPolarHBondContact OD1-CB 3.5Å; N169-L173 WeakPolarHBondContact O-CA 3.39Å; N169-L173 WeakPolarHBondContact O-CB 3.39Å; N169-L173 WeakPolarHBondContact O-CD1 3.32Å; N169-L173 VanDerWaalsContact O-CG 3.25Å; N169-L173 WeakPolarHBondContact O-CG 3.18Å; N169-L173 PolarHBondContact O-N 3.29Å; N169-L173 PolarHBondContact OD1-N 2.73Å
170Q66.4Low68.4Low110 Ų110109.2 Ų109.251%0.51454%0.54SS..Hα-helixtrans-69.9-36.3175.5-81.4-162.920.300112.9V167 K174V167-Q170 HydrophobicContact CG1-CG 3.7Å; V167-Q170 PolarHBondContact O-N 2.74Å; Q170-K174 VanDerWaalsContact O-CB 3.3Å; Q170-K174 WeakPolarHBondContact O-CB 3.48Å; Q170-K174 VanDerWaalsContact O-CG 3.31Å; Q170-K174 WeakPolarHBondContact O-CG 3.41Å; Q170-K174 PolarHBondContact O-N 3.41Å
171F67.8Low68Low167 Ų167108 Ų10873%0.73254%0.538SS*.Hα-helixtrans-71-50.6177.9-158.9-94.6000110L173 K174 T175F171-L173 VanDerWaalsContact C-N 3.34Å; F171-L173 PolarHBondContact O-N 2.91Å; F171-K174 CarbonylContact O-C 3.53Å; F171-K174 WeakPolarHBondContact O-CA 3.49Å; F171-K174 PolarHBondContact O-N 2.79Å; F171-T175 PolarHBondContact O-N 3.21Å; F171-T175 PolarHBondContact O-OG1 3.09Å
172A72.1Confident67.6Low43 Ų43106.3 Ų106.336%0.35555%0.545SS..Hα-helixtrans-63.8-34.4175.400000112.9N169 T175 Q176N169-A172 WeakPolarHBondContact OD1-CB 3.5Å; A172-T175 PolarHBondContact O-N 2.95Å; A172-Q176 VanDerWaalsContact O-CB 3.24Å; A172-Q176 WeakPolarHBondContact O-CB 3.49Å; A172-Q176 WeakPolarHBondContact O-CG 3.48Å; A172-Q176 PolarHBondContact O-N 2.8Å
173L66.9Low66.9Low78 Ų78107.7 Ų107.741%0.40855%0.553SS.*Hα-helixtrans-63.7-41.2167.9-86.8160.2000112.5N169 F171 L177N169-L173 WeakPolarHBondContact O-CA 3.39Å; N169-L173 WeakPolarHBondContact O-CB 3.39Å; N169-L173 WeakPolarHBondContact O-CD1 3.32Å; N169-L173 VanDerWaalsContact O-CG 3.25Å; N169-L173 WeakPolarHBondContact O-CG 3.18Å; N169-L173 PolarHBondContact O-N 3.29Å; N169-L173 PolarHBondContact OD1-N 2.73Å; F171-L173 VanDerWaalsContact C-N 3.34Å; F171-L173 PolarHBondContact O-N 2.91Å; L173-L177 VanDerWaalsContact O-CB 3.31Å; L173-L177 WeakPolarHBondContact O-CB 3.48Å; L173-L177 PolarHBondContact O-N 2.88Å
174K74.8Confident65.6Low132 Ų132106.5 Ų106.557%0.57455%0.554SS**Hα-helixtrans-68.6-37.5176.9-81.7-178.1178-178.10111.9Q170 F171 L177 R178Q170-K174 VanDerWaalsContact O-CB 3.3Å; Q170-K174 WeakPolarHBondContact O-CB 3.48Å; Q170-K174 VanDerWaalsContact O-CG 3.31Å; Q170-K174 WeakPolarHBondContact O-CG 3.41Å; Q170-K174 PolarHBondContact O-N 3.41Å; F171-K174 CarbonylContact O-C 3.53Å; F171-K174 WeakPolarHBondContact O-CA 3.49Å; F171-K174 PolarHBondContact O-N 2.79Å; K174-L177 PolarHBondContact O-N 2.97Å; K174-R178 WeakPolarHBondContact O-CB 3.39Å; K174-R178 WeakPolarHBondContact O-CG 3.39Å; K174-R178 PolarHBondContact O-N 3.39Å
175T75.3Confident64.6Low63 Ų63105 Ų10539%0.38756%0.559SS.*Hα-helixtrans-68.7-44.4175.9-44.50000110.1F171 A172 L177 R178 T179F171-T175 PolarHBondContact O-N 3.21Å; F171-T175 PolarHBondContact O-OG1 3.09Å; A172-T175 PolarHBondContact O-N 2.95Å; T175-L177 VanDerWaalsContact C-N 3.32Å; T175-L177 PolarHBondContact O-N 3.22Å; T175-R178 CarbonylContact O-C 3.56Å; T175-R178 WeakPolarHBondContact O-CA 3.35Å; T175-R178 WeakPolarHBondContact O-CB 3.35Å; T175-R178 PolarHBondContact O-N 2.92Å; T175-T179 WeakPolarHBondContact O-CG2 3.09Å; T175-T179 PolarHBondContact O-N 3.42Å; T175-T179 PolarHBondContact O-OG1 3.33Å
176Q74.2Confident64.1Low116 Ų116110.6 Ų110.654%0.54257%0.569SS.*Hα-helixtrans-62.2-37.7171.5-74.71776.600112.1A172 R178 T179 A180A172-Q176 VanDerWaalsContact O-CB 3.24Å; A172-Q176 WeakPolarHBondContact O-CB 3.49Å; A172-Q176 WeakPolarHBondContact O-CG 3.48Å; A172-Q176 PolarHBondContact O-N 2.8Å; Q176-R178 VanDerWaalsContact C-N 3.3Å; Q176-R178 PolarHBondContact O-N 3.44Å; Q176-T179 WeakPolarHBondContact CA-OG1 3.45Å; Q176-T179 PolarHBondContact O-OG1 3.44Å; Q176-A180 WeakPolarHBondContact O-CB 3.23Å; Q176-A180 PolarHBondContact O-N 3.37Å
177L74.1Confident63.6Low97 Ų97111 Ų11151%0.50857%0.574SS.*Hα-helixtrans-67.7-31.8173.4-127.390.2000111.6L173 K174 T175 N181L173-L177 VanDerWaalsContact O-CB 3.31Å; L173-L177 WeakPolarHBondContact O-CB 3.48Å; L173-L177 PolarHBondContact O-N 2.88Å; K174-L177 PolarHBondContact O-N 2.97Å; T175-L177 VanDerWaalsContact C-N 3.32Å; T175-L177 PolarHBondContact O-N 3.22Å; L177-N181 WeakPolarHBondContact O-CB 3.48Å; L177-N181 PolarHBondContact O-N 3.46Å; L177-N181 PolarHBondContact O-ND2 2.92Å
178R75.5Confident63.3Low192 Ų192113.6 Ų113.673%0.72558%0.581SS**Hα-helixtrans-73.7-48.4176.1-80.1-179.7-176.4-176.30.1111K174 T175 Q176 N181 S182K174-R178 WeakPolarHBondContact O-CB 3.39Å; K174-R178 WeakPolarHBondContact O-CG 3.39Å; K174-R178 PolarHBondContact O-N 3.39Å; T175-R178 CarbonylContact O-C 3.56Å; T175-R178 WeakPolarHBondContact O-CA 3.35Å; T175-R178 WeakPolarHBondContact O-CB 3.35Å; T175-R178 PolarHBondContact O-N 2.92Å; Q176-R178 VanDerWaalsContact C-N 3.3Å; Q176-R178 PolarHBondContact O-N 3.44Å; R178-N181 PolarHBondContact O-N 3.21Å; R178-N181 VanDerWaalsContact O-N 3.14Å; R178-S182 PolarHBondContact O-N 3.12Å
179T74.1Confident63.1Low69 Ų69107 Ų10742%0.42355%0.547SS..Hα-helixtrans-65.7-42.1178.356.90000111.5T175 Q176 N181 S182 E183T175-T179 WeakPolarHBondContact O-CG2 3.09Å; T175-T179 PolarHBondContact O-N 3.42Å; T175-T179 PolarHBondContact O-OG1 3.33Å; Q176-T179 WeakPolarHBondContact CA-OG1 3.45Å; Q176-T179 PolarHBondContact O-OG1 3.44Å; T179-N181 PolarHBondContact O-N 3.2Å; T179-S182 PolarHBondContact O-N 3.34Å; T179-E183 PolarHBondContact O-N 3.38Å
180A71.5Confident62.3Low56 Ų56110.3 Ų110.346%0.46356%0.561SS.*Hα-helixtrans-67.4-19.9174.800000113.6Q176 A184Q176-A180 WeakPolarHBondContact O-CB 3.23Å; Q176-A180 PolarHBondContact O-N 3.37Å; A180-A184 WeakPolarHBondContact O-CB 3.46Å
181N65.6Low61.2Low75 Ų75111.6 Ų111.640%0.40157%0.565SS.*Hα-helixtrans-87.7-19.1170.6-78.7-45.9000112.8L177 R178 T179 R193L177-N181 WeakPolarHBondContact O-CB 3.48Å; L177-N181 PolarHBondContact O-N 3.46Å; L177-N181 PolarHBondContact O-ND2 2.92Å; R178-N181 PolarHBondContact O-N 3.21Å; R178-N181 VanDerWaalsContact O-N 3.14Å; T179-N181 PolarHBondContact O-N 3.2Å; N181-R193 PolarHBondContact OD1-NH2 3.39Å
182S60.8Low60.4Low111 Ų111111.7 Ų111.778%0.77656%0.56SS**Hα-helixtrans-89.4-28.6175.2-81.50000113.4R178 T179R178-S182 PolarHBondContact O-N 3.12Å; T179-S182 PolarHBondContact O-N 3.34Å
183E57.9Low59.3Low169 Ų169116.1 Ų116.179%0.7957%0.568SS**SBendtrans-96.6-13179.9-71177.5168.900113.8T179 N185T179-E183 PolarHBondContact O-N 3.38Å; E183-N185 PolarHBondContact O-N 3.46Å; E183-N185 VanDerWaalsContact O-N 3.13Å
184A46Very low58.6Low36 Ų36116 Ų11630%0.29857%0.57SS.*SBendtrans-8893.4179.700000110.4A180 E186 V189A180-A184 WeakPolarHBondContact O-CB 3.46Å; A184-E186 PolarHBondContact O-N 3.02Å; A184-V189 HydrophobicContact CB-CG2 3.44Å; A184-V189 VanDerWaalsContact CB-CG2 3.44Å; A184-V189 WeakPolarHBondContact O-CG2 3.31Å
185N42.2Very low57.6Low147 Ų147115.4 Ų115.479%0.78657%0.568SS**  trans-25.7122.1152-148.11.2000110.5E183 E187 E188E183-N185 PolarHBondContact O-N 3.46Å; E183-N185 VanDerWaalsContact O-N 3.13Å; N185-E187 PolarHBondContact O-N 2.75Å; N185-E188 PolarHBondContact O-N 3.16Å
186E45.1Very low56.3Low175 Ų175117.8 Ų117.882%0.81857%0.573SS**THydrogen-bonded Turntrans-61.6-9.6-151.6-64.1-176.3144.400115.7A184A184-E186 PolarHBondContact O-N 3.02Å
187E50.9Low55.5Low187 Ų187117.7 Ų117.787%0.87458%0.575SS**THydrogen-bonded Turntrans-89.2-22.5-175.4-62.5-171.8158.500114.2N185N185-E187 PolarHBondContact O-N 2.75Å
188E49.2Very low54.8Low123 Ų123118.1 Ų118.158%0.57558%0.577SS**SBendtrans-88.6-11.3179.5-117.9-166.7-154.700114N185 Q190 R192N185-E188 PolarHBondContact O-N 3.16Å; E188-Q190 PolarHBondContact O-N 2.96Å; E188-R192 IonicContact OE2-CZ 3.75Å; E188-R192 IonicContact OE2-NE 2.79Å; E188-R192 IonicContact OE2-NH2 3.47Å; E188-R192 PolarHBondContact OE2-NH2 3.17Å
189V51Low53.9Low20 Ų20113.6 Ų113.612%0.12157%0.566CS.*Hα-helixtrans-75.4-26.8-169.5-1760000112.8A184 R193A184-V189 HydrophobicContact CB-CG2 3.44Å; A184-V189 VanDerWaalsContact CB-CG2 3.44Å; A184-V189 WeakPolarHBondContact O-CG2 3.31Å; V189-R193 HydrophobicContact CG1-CG 4.42Å; V189-R193 WeakPolarHBondContact O-CG 3.35Å; V189-R193 PolarHBondContact O-N 2.87Å
190Q46.6Very low53.1Low151 Ų151115.2 Ų115.271%0.70657%0.572SS**Hα-helixtrans-69.6-37.9179.5-75.7-99.5-1100112.9E188 T194E188-Q190 PolarHBondContact O-N 2.96Å; Q190-T194 PolarHBondContact O-OG1 2.93Å
191F43.1Very low52.4Low137 Ų137118.5 Ų118.560%0.60158%0.581SS**Hα-helixtrans-78-28.1-177.3-165.9-105.8000112.8T194 K195F191-T194 PolarHBondContact O-OG1 3.06Å; F191-K195 HydrophobicContact CE1-CD 4.24Å
192R50.7Low52Low169 Ų169120.5 Ų120.564%0.63859%0.588SS**Hα-helixtrans-77.7-37.2176-64.6-166.6-175.6-150.75.7112.4E188 T194 K195 F196E188-R192 IonicContact OE2-CZ 3.75Å; E188-R192 IonicContact OE2-NE 2.79Å; E188-R192 IonicContact OE2-NH2 3.47Å; E188-R192 PolarHBondContact OE2-NH2 3.17Å; R192-T194 PolarHBondContact O-N 2.82Å; R192-K195 PolarHBondContact O-N 3.1Å; R192-F196 PolarHBondContact O-N 2.86Å; R192-F196 VanDerWaalsContact O-N 3.09Å
193R50.3Low51.7Low135 Ų135123.4 Ų123.451%0.50958%0.583SS.*Hα-helixtrans-61.4-40.8177.5-78.8179.1174.9146.83.6112.8N181 V189 F196 I197N181-R193 PolarHBondContact OD1-NH2 3.39Å; V189-R193 HydrophobicContact CG1-CG 4.42Å; V189-R193 WeakPolarHBondContact O-CG 3.35Å; V189-R193 PolarHBondContact O-N 2.87Å; R193-F196 PolarHBondContact O-N 3.44Å; R193-I197 WeakPolarHBondContact O-CD1 3.23Å; R193-I197 VanDerWaalsContact O-CG1 3.31Å; R193-I197 WeakPolarHBondContact O-CG1 3.38Å; R193-I197 PolarHBondContact O-N 3.15Å; R193-I197 VanDerWaalsContact O-N 3.14Å
194T51.5Low51.5Low75 Ų75122.4 Ų122.446%0.4658%0.577SS.*Hα-helixtrans-69.9-40.418041.70000112.8Q190 F191 R192 F196 I198Q190-T194 PolarHBondContact O-OG1 2.93Å; F191-T194 PolarHBondContact O-OG1 3.06Å; R192-T194 PolarHBondContact O-N 2.82Å; T194-F196 PolarHBondContact O-N 3.15Å; T194-I198 WeakPolarHBondContact O-CD1 3.28Å; T194-I198 VanDerWaalsContact O-CG1 3.32Å; T194-I198 WeakPolarHBondContact O-CG1 3.38Å; T194-I198 PolarHBondContact O-N 3.01Å
195K53.4Low52Low120 Ų120122.1 Ų122.152%0.52257%0.574SS.*Hα-helixtrans-66.1-35.1173.8-82.7-176.7178.1174.40113F191 R192 I198 I199F191-K195 HydrophobicContact CE1-CD 4.24Å; R192-K195 PolarHBondContact O-N 3.1Å; K195-I198 PolarHBondContact O-N 2.88Å; K195-I199 WeakPolarHBondContact O-CG1 3.48Å; K195-I199 PolarHBondContact O-N 3.3Å; K195-I199 VanDerWaalsContact O-N 3.16Å
196F48.6Very low52.5Low114 Ų114118.8 Ų118.850%0.556%0.561SS.*Hα-helixtrans-72.1-36.6-179.4-128.8-92.4000113.1R192 R193 T194 I198 I199 N200R192-F196 PolarHBondContact O-N 2.86Å; R192-F196 VanDerWaalsContact O-N 3.09Å; R193-F196 PolarHBondContact O-N 3.44Å; T194-F196 PolarHBondContact O-N 3.15Å; F196-I198 VanDerWaalsContact C-N 3.3Å; F196-I198 PolarHBondContact O-N 3.29Å; F196-I199 PolarHBondContact O-N 3.41Å; F196-N200 PolarHBondContact O-N 3.12Å; F196-N200 VanDerWaalsContact O-N 3.14Å
197I57.6Low52.9Low113 Ų113119.7 Ų119.758%0.57956%0.557SS**Hα-helixtrans-63.6-39.2174-68.6164.7000110.4R193 N200 L201R193-I197 WeakPolarHBondContact O-CD1 3.23Å; R193-I197 VanDerWaalsContact O-CG1 3.31Å; R193-I197 WeakPolarHBondContact O-CG1 3.38Å; R193-I197 PolarHBondContact O-N 3.15Å; R193-I197 VanDerWaalsContact O-N 3.14Å; I197-N200 PolarHBondContact O-N 2.92Å; I197-L201 WeakPolarHBondContact O-CB 3.37Å; I197-L201 PolarHBondContact O-N 2.85Å
198I58.7Low53.1Low106 Ų106117.1 Ų117.154%0.54455%0.549SS..Hα-helixtrans-65.6-40.8177.9-65.8166.3000111.1T194 K195 F196 L201 Q202T194-I198 WeakPolarHBondContact O-CD1 3.28Å; T194-I198 VanDerWaalsContact O-CG1 3.32Å; T194-I198 WeakPolarHBondContact O-CG1 3.38Å; T194-I198 PolarHBondContact O-N 3.01Å; K195-I198 PolarHBondContact O-N 2.88Å; F196-I198 VanDerWaalsContact C-N 3.3Å; F196-I198 PolarHBondContact O-N 3.29Å; I198-L201 PolarHBondContact O-N 2.83Å; I198-Q202 VanDerWaalsContact O-CB 3.25Å; I198-Q202 WeakPolarHBondContact O-CB 3.33Å; I198-Q202 PolarHBondContact O-N 3.27Å
199I58.2Low52.9Low98 Ų98119 Ų11950%0.50355%0.551SS.*Hα-helixtrans-65.5-42.1179-67.5167.6000111.2K195 F196 Q202 Y203K195-I199 WeakPolarHBondContact O-CG1 3.48Å; K195-I199 PolarHBondContact O-N 3.3Å; K195-I199 VanDerWaalsContact O-N 3.16Å; F196-I199 PolarHBondContact O-N 3.41Å; I199-Q202 PolarHBondContact O-N 2.8Å; I199-Y203 WeakPolarHBondContact O-CB 3.26Å; I199-Y203 PolarHBondContact O-N 3.22Å
200N57.2Low52.8Low103 Ų103123.9 Ų123.955%0.55158%0.58SS**Hα-helixtrans-68.3-38.4177-93.6-49.2000112.8F196 I197 Q202 Y203 F204F196-N200 PolarHBondContact O-N 3.12Å; F196-N200 VanDerWaalsContact O-N 3.14Å; I197-N200 PolarHBondContact O-N 2.92Å; N200-Q202 VanDerWaalsContact C-N 3.34Å; N200-Y203 PolarHBondContact O-N 3.34Å; N200-F204 WeakPolarHBondContact O-CB 3.44Å; N200-F204 PolarHBondContact O-N 3.24Å
201L56.4Low52.8Low124 Ų124123.5 Ų123.565%0.64958%0.583SS**Hα-helixtrans-69.3-34.8176.1-151.776.5000111.6I197 I198 A205I197-L201 WeakPolarHBondContact O-CB 3.37Å; I197-L201 PolarHBondContact O-N 2.85Å; I198-L201 PolarHBondContact O-N 2.83Å; L201-A205 WeakPolarHBondContact O-CB 3.45Å; L201-A205 PolarHBondContact O-N 3.23Å
202Q56.6Low52.9Low117 Ų117124.7 Ų124.755%0.54759%0.59SS.*Hα-helixtrans-66.9-41.6173.9-164.591600111.1I198 I199 N200 A205 C206I198-Q202 VanDerWaalsContact O-CB 3.25Å; I198-Q202 WeakPolarHBondContact O-CB 3.33Å; I198-Q202 PolarHBondContact O-N 3.27Å; I199-Q202 PolarHBondContact O-N 2.8Å; N200-Q202 VanDerWaalsContact C-N 3.34Å; Q202-A205 PolarHBondContact O-N 3.39Å; Q202-C206 WeakPolarHBondContact O-CB 3.29Å; Q202-C206 PolarHBondContact O-N 3.07Å; Q202-C206 PolarHBondContact O-SG 3.02Å
203Y53.8Low52.5Low173 Ų173122.4 Ų122.468%0.67860%0.597SS**Hα-helixtrans-65.1-40.2177.2-127.4-90.8000111.7I199 N200 R207I199-Y203 WeakPolarHBondContact O-CB 3.26Å; I199-Y203 PolarHBondContact O-N 3.22Å; N200-Y203 PolarHBondContact O-N 3.34Å; Y203-R207 PolarHBondContact O-N 3.25Å
204F55.1Low52Low148 Ų148125.4 Ų125.465%0.64961%0.614SS**Hα-helixtrans-70.3-40.9176.1-156.9-95.8000112.2N200 C206 R207 L208N200-F204 WeakPolarHBondContact O-CB 3.44Å; N200-F204 PolarHBondContact O-N 3.24Å; F204-C206 VanDerWaalsContact C-N 3.33Å; F204-C206 PolarHBondContact O-N 3.06Å; F204-R207 PolarHBondContact O-N 3.29Å; F204-L208 HydrophobicContact CD1-CD1 3.88Å; F204-L208 HydrophobicContact CE1-CD1 3.65Å; F204-L208 PolarHBondContact O-N 3.39Å
205A55Low51.7Low29 Ų29131.6 Ų131.624%0.2464%0.635CS.*Hα-helixtrans-69.6-27.6177.600000113.2L201 Q202 R209L201-A205 WeakPolarHBondContact O-CB 3.45Å; L201-A205 PolarHBondContact O-N 3.23Å; Q202-A205 PolarHBondContact O-N 3.39Å; A205-R209 WeakPolarHBondContact O-CB 3.46Å; A205-R209 WeakPolarHBondContact O-CG 3.38Å
206C54.2Low50.9Low78 Ų78130.7 Ų130.753%0.52765%0.649SS.*Hα-helixtrans-71.7-33.2171.9-80.10000112.1Q202 F204 L208 R209Q202-C206 WeakPolarHBondContact O-CB 3.29Å; Q202-C206 PolarHBondContact O-N 3.07Å; Q202-C206 PolarHBondContact O-SG 3.02Å; F204-C206 VanDerWaalsContact C-N 3.33Å; F204-C206 PolarHBondContact O-N 3.06Å; C206-L208 VanDerWaalsContact C-N 3.32Å; C206-L208 PolarHBondContact O-N 3.49Å; C206-R209 PolarHBondContact O-N 2.77Å
207R53.3Low50.6Low194 Ų194132.2 Ų132.273%0.73267%0.668SS**Hα-helixtrans-72.2-24.5178.9-145.2173.2-166.3-172.6-0.7113.2E163 Y203 F204E163-R207 IonicContact OE1-NH2 3.82Å; E163-R207 PolarHBondContact OE1-NH2 2.88Å; E163-R207 VanDerWaalsContact OE1-NH2 3.1Å; Y203-R207 PolarHBondContact O-N 3.25Å; F204-R207 PolarHBondContact O-N 3.29Å
208L53.8Low49.7Very low132 Ų132136.4 Ų136.469%0.69168%0.682SS**THydrogen-bonded Turntrans-89.4-9.2176.4-78.8160.5000114.5F204 C206F204-L208 HydrophobicContact CD1-CD1 3.88Å; F204-L208 HydrophobicContact CE1-CD1 3.65Å; F204-L208 PolarHBondContact O-N 3.39Å; C206-L208 VanDerWaalsContact C-N 3.32Å; C206-L208 PolarHBondContact O-N 3.49Å
209R46.7Very low48.8Very low164 Ų164142.7 Ų142.762%0.61970%0.699SS**  trans-95.913.3-171.6-88.3-178-176.4137.20.9116A205 C206 N211A205-R209 WeakPolarHBondContact O-CB 3.46Å; A205-R209 WeakPolarHBondContact O-CG 3.38Å; C206-R209 PolarHBondContact O-N 2.77Å; R209-N211 PolarHBondContact O-N 3.01Å
210V49.1Very low47.7Very low121 Ų121143.1 Ų143.173%0.73371%0.711SS**SBendtrans-72.1-11.9-178.1179.30000113.6
211N44.8Very low46.8Very low144 Ų144149.8 Ų149.877%0.7773%0.728SS**SBendtrans-129.969.3178.7-74.1-34000113.6R209R209-N211 PolarHBondContact O-N 3.01Å
212Q46.7Very low45.9Very low162 Ų162148 Ų14876%0.75773%0.732SS**  trans-151.8124.4158.9-77.6-59.9-2600110.9K214Q212-K214 PolarHBondContact O-N 3.34Å
213P41.7Very low45.1Very low120 Ų120151.4 Ų151.478%0.77975%0.747SS**  trans-74.8117.9176.629.9-31.1000110.5K215P213-K215 PolarHBondContact O-N 3.02Å
214K40.4Very low44.4Very low198 Ų198151.2 Ų151.286%0.86175%0.75SS**  trans-75.3111.8176.2-70.6-178.5-179.8173.60110.8Q212Q212-K214 PolarHBondContact O-N 3.34Å
215K45Very low43.6Very low206 Ų206153 Ų15390%0.89676%0.758SS**  trans-76.6124.9159.4-73.6-175.8177.6176.90109.5P213P213-K215 PolarHBondContact O-N 3.02Å
216A35.8Very low43.1Very low100 Ų100163.7 Ų163.783%0.82679%0.792SS**  trans-77.1133.4179.800000112.2
217T42.6Very low42.2Very low147 Ų147169.4 Ų169.490%0.90281%0.808SS**  trans-137.9134.4155.943.10000110.5
218K38.1Very low41.5Very low200 Ų200168.1 Ų168.187%0.8781%0.81SS**  trans-77.1149.6-171.3-63.8168.1174.4173.40111.8
219R39.4Very low40.9Very low238 Ų238168.1 Ų168.190%0.89881%0.81SS**  174117.1128.1-95.3164.4161.7-160.9-7.8114.3
220S36.4Very low40.4Very low108 Ų108169.5 Ų169.576%0.75582%0.82SS**  trans14.1153.4134.356.50000120.3
221R37.3Very low39.7Very low242 Ų242173 Ų17391%0.91383%0.826SS**  cis172.6161.27.8162.9179.2178.7163-0.2106.9
222A39.1Very low39.6Very low87 Ų87175.4 Ų175.472%0.71983%0.833SS**  trans88.2140.4166.500000115.9
223E40Very low39.1Very low188 Ų188172.5 Ų172.588%0.87984%0.836SS**  cis-160.9-175.421.6-153.8154.6-177.400112.7
224K38.8Very low38.9Very low170 Ų170176.7 Ų176.774%0.73984%0.842SS**  trans-108.4154-147.1-93.1169.8175.41660116
225K38.3Very low38.9Very low185 Ų185174.6 Ų174.680%0.80484%0.838SS**  trans64.7127133.4-69.9179177.2-170.90122
226R43.8Very low38.7Very low254 Ų254173.7 Ų173.796%0.95883%0.829SS**  -158.1132.5126.3-131.5170.5155.3-168.8-7.8111.7
227K34.9Very low38.9Very low197 Ų197177 Ų17786%0.85782%0.82SS**  trans-106.6158.4177.8-84.3-178.1171.2-176.60109.4
228E38.9Very low38.9Very low167 Ų167178 Ų17878%0.7882%0.815SS**  129.4148.3123.6-153.4161.8-179.200117.6
229L40.8Very low38.9Very low132 Ų132176.7 Ų176.769%0.69181%0.809SS**  trans92.7132.6165.3-49.3167.5000115.3
230K37.5Very low38.9Very low193 Ų193172.7 Ų172.784%0.83981%0.806SS**  cis-166.61592.6-116.5167.6176.1173.30109.2
231K32.9Very low39Very low196 Ų196172.1 Ų172.185%0.85281%0.808SS**  trans-82.9165.5-177.8-63.8169.6173.5175.90113.6
232Q42.9Very low39Very low194 Ų194167.4 Ų167.491%0.90780%0.8SS**  trans140.7140.5144-77.5170.133.800109.2
233A37.3Very low38.9Very low100 Ų100171.5 Ų171.583%0.82681%0.805SS**  cis-157159.214.200000110.9
234K35.8Very low39.1Very low209 Ų209171.5 Ų171.591%0.90981%0.805SS**  trans-101.2137.7171.8-84.6179.2171.7-179.90110.3
235I42.3Very low39.2Very low153 Ų153171.1 Ų171.179%0.78581%0.811SS**  trans-145.2107.7156.6-68.3-173.4000105.8
236R39.7Very low39.3Very low188 Ų188170.2 Ų170.271%0.70981%0.814SS**  56.8139.5104.6-62.9177117.3-170.46.8112.8
237R39.9Very low39.2Very low169 Ų169166.1 Ų166.164%0.63881%0.809SS**  cis179.5154.93.6-112.7176.3176-174.4-4.5105.6
238Q43.1Very low39.7Very low167 Ų167161.7 Ų161.778%0.7881%0.809SS**  trans68.7151.4151.7-68.5163.5-16.200115.7
239K38.4Very low39.9Very low174 Ų174159.6 Ų159.676%0.75781%0.813SS**  cis169.4129-13.8173.2-169.3175.3-172.7099.5
240D39.2Very low40.2Very low154 Ų154157 Ų15782%0.82481%0.811SS**  trans174.8140.1136-80.8-23.7000109.5
241A38.4Very low40.5Very low96 Ų96156.1 Ų156.179%0.79381%0.81SS**  trans-104.6141.9-169.900000109.2
242N36.6Very low41.2Very low142 Ų142152.4 Ų152.476%0.75981%0.808SS**  trans-162.4101155.1-135.633.8000103.6
243E38Very low42.1Very low174 Ų174150.6 Ų150.681%0.81381%0.805SS**  56.691.978.2-156.5165.5-13900110.5
244E43.1Very low42.6Very low187 Ų187153.1 Ų153.187%0.87481%0.805SS**  trans159.873.6157.3-88.6172.6-142.200108.7
245D41.5Very low43.6Very low162 Ų162146.2 Ų146.287%0.86679%0.792SS**  trans-140.766.8166.2-144.26.2000108.6
246L39.9Very low44.4Very low166 Ų166147 Ų14787%0.86980%0.798SS**  trans-144.163.9177.4-84.2173.3000108.2
247I42.1Very low45.2Very low168 Ų168146.6 Ų146.686%0.86280%0.804SS**  trans-168.494.6153.2-72.3117.6000106.5
248A45.9Very low45.8Very low104 Ų104148 Ų14886%0.8682%0.818SS**  trans178.750.8150.400000109.9
249S42.9Very low46.8Very low123 Ų123143.1 Ų143.186%0.8681%0.813SS**  trans-129.975169.759.60000107.8
250A45.8Very low48.2Very low78 Ų78145.5 Ų145.565%0.64582%0.817SS**  trans-161.6143170.100000110.6
251E45.6Very low49.5Very low174 Ų174146.9 Ų146.981%0.81382%0.819SS**  trans62.398.3174.3-80.485.5-141.400116
252S46.9Very low50.9Low118 Ų118147.9 Ų147.983%0.82581%0.809SS**  cis54.292.949.3-155.10000113.1
253D60.8Low52.4Low157 Ų157148.8 Ų148.884%0.8481%0.814SS**  trans-150.181.4165.5-17032.2000105.9
254D49.5Very low53.2Low153 Ų153150.1 Ų150.182%0.81881%0.813SS**  60.8114.379.7-153.130.2000110.8
255G55.7Low53.7Low63 Ų63150.1 Ų150.165%0.64982%0.815SS**  cis170.9118.5500000104.7
256D58.4Low54Low171 Ų171147.4 Ų147.491%0.91481%0.809SS**  trans-148.143.8-177-143.510.9000112.7
257E57.7Low54.3Low178 Ų178147.4 Ų147.483%0.83281%0.81SS**  trans-116.850.4172.6-157.6169-164.700111.4
258E52.8Low54.2Low199 Ų199144.5 Ų144.593%0.9380%0.8SS**  trans-114.889.6165.5-80.5-163.3157.500110.1
259G63.8Low54.3Low65 Ų65147.9 Ų147.967%0.6780%0.804SS**  trans-177.8-5.8173.800000118.2E261G259-E261 VanDerWaalsContact C-N 3.34Å; G259-E261 PolarHBondContact O-N 3.24Å; G259-E261 VanDerWaalsContact O-N 3.08Å
260R68.6Low53.9Low223 Ų223147.3 Ų147.384%0.84280%0.796SS**  trans-83.382.7170.2-88-172.7-168.8153.98.1110.4I262R260-I262 PolarHBondContact O-N 3.48Å; R260-I262 VanDerWaalsContact O-N 3.15Å
261E65.9Low53.8Low184 Ų184150.6 Ų150.686%0.8680%0.802SS**  trans-61.8111.6164.3-54.2-175.1-153.700108.5G259G259-E261 VanDerWaalsContact C-N 3.34Å; G259-E261 PolarHBondContact O-N 3.24Å; G259-E261 VanDerWaalsContact O-N 3.08Å
262I67.8Low53.5Low116 Ų116146.9 Ų146.960%0.59579%0.791SS**  trans-85.6120.5170.3-65.6163.8000106.1R260 Y264R260-I262 PolarHBondContact O-N 3.48Å; R260-I262 VanDerWaalsContact O-N 3.15Å; I262-Y264 HydrophobicContact CB-CE2 4.05Å; I262-Y264 HydrophobicContact CG2-CE2 4.23Å; I262-Y264 WeakPolarHBondContact O-CD2 3.3Å; I262-Y264 PolarHBondContact O-N 3.36Å
263D67.6Low53.6Low161 Ų161151.1 Ų151.186%0.86179%0.79SS**  trans-63.597.3175.4-81.2-39000110.3M265D263-M265 VanDerWaalsContact C-N 3.34Å; D263-M265 PolarHBondContact O-N 3.06Å; D263-M265 VanDerWaalsContact O-N 3.08Å
264Y55.4Low52.8Low202 Ų202152.6 Ų152.679%0.79279%0.789SS**  trans-7981.6170.3-70.1-87.4000109.9I262I262-Y264 HydrophobicContact CB-CE2 4.05Å; I262-Y264 HydrophobicContact CG2-CE2 4.23Å; I262-Y264 WeakPolarHBondContact O-CD2 3.3Å; I262-Y264 PolarHBondContact O-N 3.36Å
265M52.6Low52Low187 Ų187150.8 Ų150.892%0.92179%0.786SS**  trans-128.572.9163.2-73.9-166.9154.800109.8D263D263-M265 VanDerWaalsContact C-N 3.34Å; D263-M265 PolarHBondContact O-N 3.06Å; D263-M265 VanDerWaalsContact O-N 3.08Å
266S49.2Very low51.1Low105 Ų105152.8 Ų152.873%0.73479%0.79SS**  trans-164.972156.7-152.30000112.4
267D45.6Very low50.1Low166 Ų166152.1 Ų152.189%0.88879%0.786SS**  trans-107103.1154-77.4-29000105.1
268T40.2Very low49.3Very low107 Ų107155.5 Ų155.566%0.65679%0.791SS**  57.782.278.2-550000112.5T270T268-T270 PolarHBondContact O-N 3.4Å
269D46.5Very low48.5Very low175 Ų175152.5 Ų152.594%0.93679%0.786SS**  trans-58.9122.8154.7-84-39.8000109.3
270T36.3Very low47.2Very low112 Ų112154.2 Ų154.269%0.68779%0.787SS**  trans-122.3120.1167.7-52.30000107T268T268-T270 PolarHBondContact O-N 3.4Å
271D42.6Very low45.8Very low147 Ų147152.1 Ų152.179%0.78679%0.789SS**  -158.8136.6129.7-129.1-6.6000115.5
272V39.8Very low44.6Very low95 Ų95151 Ų15158%0.57679%0.789SS**  trans45.3110.3157-155.10000119.4
273Y48.9Very low43Very low207 Ų207156.5 Ų156.581%0.81280%0.802SS**  -179.1116.5111.7-103.2-78.4000112.1
274K42.9Very low41.7Very low188 Ų188153.7 Ų153.782%0.81780%0.795SS**  trans75.3124.8149.6-90.4175.9177.1177.10121.4
275P34.2Very low40.9Very low116 Ų116150.8 Ų150.875%0.75380%0.798SS**  trans-90.5153.6173.638-32.1000111.3
276S35.3Very low40.2Very low105 Ų105151.1 Ų151.173%0.73479%0.794SS**  trans150.1137.2139.559.20000111.8
277L38.4Very low39.7Very low157 Ų157153.9 Ų153.982%0.82280%0.799SS**  trans66.597.3155.9-60.5159.5000116.8
278R41.3Very low39.2Very low249 Ų249155 Ų15594%0.9480%0.796SS**  -179112.4105.8-95.6168-173-175.13.3112.4
279V36.3Very low38.8Very low136 Ų136160.7 Ų160.782%0.82481%0.806SS**  trans-66.5145.5159.3168.90000109.8
280S34.9Very low38.3Very low100 Ų100157.8 Ų157.870%0.69980%0.799SS**  trans63.4100.4158.676.40000120.1
281M39.6Very low38.6Very low179 Ų179159.7 Ų159.788%0.88281%0.805SS**  trans-178.6124.1139-103.5-173.5-98.200103.4
282L41.4Very low38.5Very low161 Ų161161.4 Ų161.484%0.84381%0.808SS**  cis-164136.243.5-148.466000108.5
283R34.6Very low38.5Very low231 Ų231162.1 Ų162.187%0.87282%0.815SS**  trans-73.7162.9-179.7-161177.1-150.6161.24110.8
284S39.9Very low38Very low102 Ų102160 Ų16071%0.71381%0.813SS**  trans80.390.715148.80000120.2
285V38.3Very low37.8Very low141 Ų141160.4 Ų160.486%0.85581%0.814SS**  -128109.8126.1177.20000108.2
286K37.9Very low38.1Very low194 Ų194164.1 Ų164.184%0.84382%0.819SS**  trans-70.3126.4170.4-83.4170172.2167.50109.2
287I39.5Very low38Very low163 Ų163168.5 Ų168.584%0.83683%0.827SS**  trans-131.4138146.1-60.1-177.2000107.6
288F33.7Very low37.9Very low191 Ų191165.9 Ų165.984%0.83883%0.828SS**  trans-56.8132.2-158-94.4-116.2000116.3
289R31.7Very low37.9Very low226 Ų226162.9 Ų162.985%0.85383%0.825SS**  trans-68.5138.7141.3-78.2177.2164.4132.9-3.3108.6
290S37.5Very low37.9Very low114 Ų114165.5 Ų165.580%0.79783%0.828SS**  trans-169.1111139-96.70000109.1
291D42.1Very low38.4Very low152 Ų152169.2 Ų169.281%0.81384%0.839SS**  trans-60.9153.6171.6-57.8-61.2000112.5
292E40.6Very low38.4Very low183 Ų183168.3 Ų168.386%0.85584%0.836SS**  trans-15.3147.6156.9-94.6-163.3160.600117.5
293P40.1Very low38.4Very low110 Ų110163.8 Ų163.871%0.71483%0.829SS**  -150.8170.484.437.4-17000117
294E37.5Very low38.8Very low163 Ų163159 Ų15976%0.76283%0.825SS**  trans94.595156.9-49.6-169.5169.200116.1
295K38.4Very low39.2Very low195 Ų195161.3 Ų161.385%0.84883%0.829SS**  46105.190.5-72-173.2177.9-177.40113.9
296K40.3Very low39.8Very low195 Ų195162.6 Ų162.685%0.84883%0.826SS**  168.1148.1128.5-89.3153.1-171.2173.50109.1
297Q33.9Very low40.7Very low197 Ų197161.4 Ų161.492%0.92182%0.823SS**  trans93.555173.3-49.6179.90.100115.6
298A36.8Very low41.5Very low102 Ų102161.3 Ų161.384%0.84382%0.823SS**  trans-137.367.5153.500000107.7
299E40.7Very low42.6Very low185 Ų185154.5 Ų154.586%0.86481%0.807SS**  trans-161.180.5173.5-107.7172.6-162.100105.7
300Q37.4Very low43.8Very low192 Ų192150.5 Ų150.590%0.89780%0.799SS**  trans179.266.4165.4-103.3167.258.800107.9
301L43.6Very low44.9Very low177 Ų177155.8 Ų155.893%0.92780%0.802SS**  trans-141108.7152.2-102.4149.6000105.3G303L301-G303 PolarHBondContact O-N 3.11Å
302I40.9Very low45.8Very low160 Ų160152.2 Ų152.282%0.82179%0.793SS**  trans-60109.5-177.9-70.8154.5000107.1V304I302-V304 PolarHBondContact O-N 3.41Å
303G40.4Very low46.7Very low66 Ų66151 Ų15168%0.6879%0.792SS**  trans-69.8122.1164.900000108.1L301 D305L301-G303 PolarHBondContact O-N 3.11Å; G303-D305 PolarHBondContact O-N 3.17Å; G303-D305 VanDerWaalsContact O-N 3.11Å
304V44Very low47.6Very low131 Ų131153.5 Ų153.579%0.79480%0.798SS**  trans-74.391.7175.1-179.10000106.8I302I302-V304 PolarHBondContact O-N 3.41Å
305D47.2Very low48.2Very low150 Ų150149 Ų14980%0.80280%0.795SS**  trans-128.425.6175.6-151.213.9000112.4G303G303-D305 PolarHBondContact O-N 3.17Å; G303-D305 VanDerWaalsContact O-N 3.11Å
306E51.4Low48.6Very low168 Ų168144.6 Ų144.679%0.78579%0.789SS**  trans-110.757.3168.1-71.6-176.3177.200110.2I308E306-I308 PolarHBondContact O-N 2.66Å
307E56.4Low48.8Very low169 Ų169141.9 Ų141.979%0.7978%0.784SS**THydrogen-bonded Turntrans-70.6-10.4174-169.5171.216800112.8
308I57.3Low49.1Very low161 Ų161140.8 Ų140.883%0.82678%0.779SS**THydrogen-bonded Turntrans-92.9-19.5-176.3-61.3169.3000112.4E306E306-I308 PolarHBondContact O-N 2.66Å
309G55.5Low49.5Very low49 Ų49144.2 Ų144.251%0.50578%0.777SS.*THydrogen-bonded Turntrans-83.5-33.4-178.100000115.1R311G309-R311 PolarHBondContact O-N 3.35Å
310M58Low49.8Very low141 Ų141143.4 Ų143.470%0.69577%0.773SS**THydrogen-bonded Turntrans-82.1-11.9-175.7-64.7-160.6-64.100114.1
311R60.4Low49.9Very low225 Ų225142.3 Ų142.385%0.84977%0.768SS**THydrogen-bonded Turntrans-80-18.1177.2-150.6173.4-173.1-136.50.6113.2G309G309-R311 PolarHBondContact O-N 3.35Å
312A60.2Low49.7Very low77 Ų77141.9 Ų141.964%0.63676%0.761SS**SBendtrans-83.5-20.4177.800000113.6
313L60.6Low49.7Very low159 Ų159141.6 Ų141.683%0.83276%0.756SS**THydrogen-bonded Turntrans-87.7-4.8-174.9-128.392000114.9
314I58.7Low49.7Very low162 Ų162146.3 Ų146.383%0.83177%0.766SS**THydrogen-bonded Turntrans-103.3-4.1-179.8-69.5171.8000111.6
315G50.9Low49.4Very low68 Ų68148.9 Ų148.970%0.70177%0.77SS**SBendtrans-111.23.9-166.700000118
316S45.2Very low49.4Very low103 Ų103151 Ų15172%0.7277%0.774SS**  trans-161.287.6-172.3170.90000111.9
317D46.3Very low48.9Very low138 Ų138149.7 Ų149.774%0.73877%0.773SS**  trans168.7130.2156.9-110.19.8000105.7
318E38.4Very low48.6Very low174 Ų174149.5 Ų149.581%0.81378%0.778SS**  cis-167.91420.3-126.8170.417500103.4
319E46.6Very low48.1Very low173 Ų173150.7 Ų150.781%0.80878%0.78SS**  trans-80.2168.2175-63178.2145.900110.6
320E45.6Very low47.5Very low169 Ų169153.1 Ų153.179%0.7980%0.795SS**  trans78.5133.6161-66.8174.8178.400115.8
321E40.7Very low46.7Very low168 Ų168154 Ų15479%0.78580%0.803SS**  cis-164.112922.3-102.6160.4179.300106.6
322E40.2Very low45.9Very low169 Ų169148.1 Ų148.179%0.7979%0.793SS**  61119.999.8-86-172.5-178.800120.2
323E39.3Very low45.1Very low153 Ų153150.7 Ų150.772%0.71580%0.801SS**  trans60.4122140.5-62.1-173.5165.400122.8
324N41.5Very low44.3Very low166 Ų166154.4 Ų154.489%0.88880%0.804SS**  -177126.4112.5-91.6-58.8000111.6
325E37.4Very low43.6Very low185 Ų185156.2 Ų156.286%0.86481%0.806SS**  trans-82.6150.3171.2-61.5177.815500110.7
326E47.1Very low43.1Very low193 Ų193159.1 Ų159.190%0.90282%0.816SS**  trans-175.2150.4134.4-107.9178.8-173.300112.6
327D41.4Very low42.9Very low141 Ų141159.6 Ų159.675%0.75481%0.814SS**  trans-74161.6-158.2-62-59000116.6
328N48.9Very low42.6Very low166 Ų166160.2 Ų160.289%0.88882%0.817SS**  -174.3134.5118-94.5-60.9000112.9
329E46.8Very low42.6Very low186 Ų186160 Ų16087%0.86982%0.821SS**  trans-63.7149-174.5-56.6180141.100115
330A44.4Very low42.1Very low99 Ų99154.9 Ų154.982%0.81882%0.815SS**  169122.5111.100000113.9
331D40.8Very low42Very low161 Ų161154.9 Ų154.986%0.86182%0.817SS**  trans80.7116.4146.3-139.923.8000121.1
332P42.6Very low42.1Very low100 Ų100154.5 Ų154.565%0.64982%0.815SS**  trans-103.1162.7-167.339.7-29.7000113.3
333T44.2Very low42Very low131 Ų131151.1 Ų151.180%0.80482%0.816SS**  trans-178.9132.213426.60000111.2
334R44.3Very low42Very low237 Ų237153 Ų15389%0.89482%0.822SS**  trans87.789.3166.5-53.2174.5-176.5-165.70.1117.8
335K43.3Very low41.9Very low200 Ų200149.4 Ų149.487%0.8782%0.815SS**  170.9110123.7-93.5166.5-172.5178.90109.5
336S40.8Very low41.9Very low130 Ų130144.9 Ų144.991%0.90980%0.804SS**  trans-85115.7161.753.90000108.5
337T40.2Very low41.7Very low112 Ų112141.6 Ų141.669%0.68780%0.797SS**  trans-95.5150.3174.7-42.50000108.3
338L41.1Very low41.7Very low151 Ų151139.1 Ų139.179%0.79180%0.796SS**  trans26.8131.4145.6-92.4148.5000120.3
339N38Very low41.4Very low170 Ų170137.3 Ų137.391%0.90979%0.787SS**  trans-179139.2139.3-83-16.3000106.4
340G36.2Very low41.1Very low65 Ų65137.6 Ų137.667%0.6779%0.786SS**  cis-139.1162-2.700000109.1
341M42.9Very low40.9Very low169 Ų169136.1 Ų136.183%0.83378%0.779SS**  69.413357.8164.469.1162.800111.9
342E42.1Very low41.1Very low161 Ų161135.2 Ų135.275%0.75278%0.783SS**  trans9195.9177.2-44.5-168.7-173.500115.7
343A39.5Very low41.1Very low97 Ų97133.5 Ų133.580%0.80278%0.783SS**  69109.775.900000113.3
344F39.5Very low41.2Very low193 Ų193135.3 Ų135.385%0.84679%0.788SS**  -178.4145.2115.479.4-77.7000110.5
345A37.9Very low41.3Very low90 Ų90131.8 Ų131.874%0.74478%0.782SS**  trans-104.5153.3169.500000109.4
346S38.2Very low41.6Very low90 Ų90127.6 Ų127.663%0.62978%0.775SS**  trans79.4142.1152.6-169.20000119.7
347T42.4Very low41.9Very low124 Ų124128.5 Ų128.576%0.76176%0.764SS**  trans76.997.7153.116.20000115
348A41.4Very low42.1Very low89 Ų89128.3 Ų128.374%0.73677%0.768SS**  88.1132.181.600000112.1
349D42Very low42.2Very low129 Ų129129.5 Ų129.569%0.6977%0.769SS**  trans94.4136.2141.5-140.25.6000119.7
350F41.7Very low42.7Very low192 Ų192127.4 Ų127.484%0.84277%0.768SS**  trans61.6135.4172.2-63.4-80.5000117.8
351G40.5Very low43.1Very low67 Ų67131.9 Ų131.969%0.69178%0.777SS**  cis160.5161.515.600000107.3
352P43.8Very low43.2Very low143 Ų143129.1 Ų129.193%0.92977%0.774SS**  trans-105.3173.8-149.939.8-33.6000115.7
353G42.4Very low43.5Very low64 Ų64128.8 Ų128.866%0.6678%0.777SS**  trans147.5148.8166.500000110.8
354D46.9Very low43.7Very low169 Ų169128.6 Ų128.690%0.90477%0.77SS**  cis-162.4154.4-11.7-106.6-41.1000105.4
355E46.9Very low44.1Very low163 Ų163127 Ų12776%0.76277%0.77SS**  trans-64.4173-175.8-60.2-100.7138.900114.3
356P49.6Very low44.5Very low111 Ų111129.7 Ų129.772%0.72177%0.772SS**  -145.5140.987.119.84.7000118
357E46.1Very low44.9Very low149 Ų149129.8 Ų129.870%0.69677%0.771SS**  trans43123.1138.3-23-61130.200122.2
358S45.4Very low45.3Very low109 Ų109131.3 Ų131.376%0.76277%0.774SS**  174.891.6117.2-174.60000112.8
359E43.9Very low45.5Very low175 Ų175132.2 Ų132.282%0.81878%0.775SS**  36.4113.7125.5-50.1175-153.100120.6
360S47.7Very low46.2Very low126 Ų126133.1 Ų133.188%0.88178%0.78SS**  -173.1114.6127.8-174.70000111.4
361D43.9Very low46.4Very low160 Ų160135 Ų13586%0.85678%0.782SS**  trans-63.2148.7178.1-71.9-66.6000115.9
362S45.6Very low47Very low111 Ų111138.1 Ų138.178%0.77678%0.781SS**  -174.4112.6122-1590000112.5
363D47.9Very low47.1Very low153 Ų153139.8 Ų139.882%0.81877%0.774SS**  trans22.3137.8136.5-84.1-33.4000119.8
364S44.5Very low47Very low93 Ų93142.4 Ų142.465%0.6578%0.782SS**  cis-175.1149.924.453.90000112.3
365D48.6Very low47.2Very low160 Ų160139 Ų13986%0.85678%0.778SS**  trans73101.3145.4-65.7-43000123.9
366D44.9Very low47Very low146 Ų146141.2 Ų141.278%0.78179%0.785SS**  trans-49.2-177.5150.3-143.715.3000113.8
367P46.7Very low46.6Very low93 Ų93143.5 Ų143.560%0.60479%0.79SS**  cis-134.1151.7-7.738.5-20.2000115.6
368D51.8Low46.8Very low155 Ų155145 Ų14583%0.82980%0.802SS**  trans16870.3142.6-87.3-15.5000109.1
369S44.2Very low46.7Very low108 Ų108149.1 Ų149.176%0.75581%0.81SS**  trans-99.875.6167.8161.80000109.3
370D57Low46.7Very low149 Ų149149.4 Ų149.480%0.79781%0.808SS**  trans-98.699.2167.3-86-21.7000112I372D370-I372 PolarHBondContact O-N 3.44Å
371R45.4Very low46.3Very low230 Ų230151.7 Ų151.787%0.86880%0.802SS**  trans-71.292.2170.1-178.4-170.2-168-161.55.5110.7
372I54.8Low46.1Very low134 Ų134150.7 Ų150.769%0.68779%0.79SS**  trans-142107158.5-66.496.5000112.7D370D370-I372 PolarHBondContact O-N 3.44Å
373K45.4Very low45.8Very low178 Ų178153.4 Ų153.477%0.77479%0.791SS**  39.1108.8126.3-49.9171.2-173.2174.60118.8
374S39Very low45.4Very low118 Ų118153.2 Ų153.283%0.82579%0.786SS**  14.1111.3128.856.90000118.3
375A51.3Low45Very low99 Ų99154.9 Ų154.982%0.81879%0.793SS**  trans-168.487.1149.400000110.4
376F44.3Very low44.3Very low208 Ų208153.1 Ų153.191%0.91279%0.788SS**  trans-98.373.3171-159.4-87.9000109
377L40.1Very low44Very low159 Ų159152.7 Ų152.783%0.83279%0.791SS**  trans-174.6105.2170.3-102.2131.4000107.7
378L50.5Low43.6Very low181 Ų181156.3 Ų156.395%0.94880%0.8SS**  trans-173.8108.5146.6-119.382.5000110.2
379Q42.8Very low43.1Very low196 Ų196155 Ų15592%0.91680%0.797SS**  trans-98.4131.2158.4-69.4176-60.500108.3
380K43.6Very low42.7Very low181 Ų181154.6 Ų154.679%0.78780%0.795SS**  trans-173.9119.2147.1-141.8153.4169.9176.30108.5
381K39.9Very low41.8Very low173 Ų173152.4 Ų152.475%0.75279%0.791SS**  70.4140.598.7-130.4-179.1-179.1170.20110.6
382K39.3Very low41.6Very low140 Ų140150.1 Ų150.161%0.60979%0.79SS**  cis-173153.523-159.8177.7-179.7-1720105
383E40.1Very low40.8Very low168 Ų168148 Ų14879%0.78579%0.793SS**  168122.4105-88.7173.1-178.400108
384M39.9Very low40.7Very low148 Ų148144.8 Ų144.873%0.72979%0.79SS**  59.6123.499.8-68.9-179.3170.300113.1
385T36.4Very low40.6Very low129 Ų129145.4 Ų145.479%0.79179%0.789SS**  -165.5138.463.710.50000113.6
386T33.6Very low40.4Very low123 Ų123146 Ų14676%0.75579%0.787SS**  trans5.4141.814245.80000121.8
387T37.6Very low40.3Very low137 Ų137143.1 Ų143.184%0.8478%0.781SS**  -177.4144.7104.3-520000111.6
388E38Very low40.8Very low169 Ų169144.2 Ų144.279%0.7979%0.787SS**  trans-64.8170.6-175.4-47.8-170.1147.400113.6
389V41.1Very low40.3Very low126 Ų126143.9 Ų143.976%0.76478%0.778SS**  -172.6142.963.2-128.50000112.5
390S37.7Very low40.1Very low101 Ų101145.3 Ų145.371%0.70678%0.775SS**  trans42.8118.7139.1-64.90000123.1
391S36.2Very low39.9Very low103 Ų103147.6 Ų147.672%0.7278%0.778SS**  96.1135.595.7710000111
392E41.8Very low39.8Very low182 Ų182147.6 Ų147.685%0.8578%0.783SS**  cis-161.4158.445.4-66.1178.4156.100111
393A38.4Very low39.9Very low90 Ų90149.4 Ų149.474%0.74479%0.794SS**  trans-86.7-169.9168.100000109.9
394P42.7Very low39.6Very low109 Ų109145.4 Ų145.471%0.70880%0.798SS**  cis-154.2-177.12539.9-14.2000119.5
395T38.2Very low39.4Very low132 Ų132142.2 Ų142.281%0.8180%0.803SS**  trans73.8130.9157.572.20000117.8
396S47.4Very low39.4Very low112 Ų112145.1 Ų145.178%0.78381%0.807SS**  -163.9162.75545.60000113.1
397D41.2Very low39.9Very low146 Ų146144.6 Ų144.678%0.78181%0.806SS**  trans-46.5150.1-174.9-57.8-92.5000118.3
398L50.4Low40Very low182 Ų182143.1 Ų143.195%0.95381%0.807SS**  -171.7143.5114.7-93.7162.6000112
399K41Very low39.9Very low175 Ų175138.9 Ų138.976%0.76181%0.81SS**  trans-107.9137.3-150.4-177.8174.7179.3175.80110.9
400R37.5Very low39.5Very low225 Ų225136.9 Ų136.985%0.84981%0.814SS**  trans9.5135.6146.5-81.6172.7-94174.3-8.9117.7
401R38.8Very low39.7Very low229 Ų229137.6 Ų137.686%0.86482%0.819SS**  -168.6135110.9-164159.3168.4180-5.4113.5
402M39Very low39.9Very low174 Ų174139.1 Ų139.186%0.85782%0.824SS**  trans-78.1156.6170.1-77.2-161.4179.500113.1
403E41.3Very low39.8Very low177 Ų177136 Ų13683%0.82782%0.82SS**  trans163.5130.3136.6-91.8174.1-18000105.4
404G32.8Very low40Very low84 Ų84139.6 Ų139.687%0.86682%0.821SS**  cis120.1111.432.500000107.2
405G36.9Very low39.9Very low81 Ų81143.2 Ų143.284%0.83583%0.825SS**  trans141.899.6167.100000117.2
406E36.7Very low40.2Very low191 Ų191146.2 Ų146.289%0.89383%0.827SS**  trans-74.9-179.9150.2-67.8-17395.200109.8
407P43.4Very low39.6Very low112 Ų112145.9 Ų145.973%0.72783%0.831SS**  cis-141.8179.17.240.4-19.8000117
408A39Very low39.4Very low105 Ų105148.5 Ų148.587%0.86884%0.836SS**  trans71.6134.8143.200000121.7
409G36.9Very low38.9Very low81 Ų81146.3 Ų146.384%0.83583%0.83SS**  trans121.4100.9153.600000113.9
410G32.6Very low38.5Very low83 Ų83146.4 Ų146.486%0.85683%0.833SS**  trans-81.6170-17200000116.6
411S42.5Very low38.4Very low116 Ų116141 Ų14181%0.81183%0.83SS**  trans-175.9125.4142.655.10000108.8
412V39.8Very low38.2Very low135 Ų135137 Ų13782%0.81883%0.826SS**  trans-61.3142.9169.9-1720000108.5
413P40.4Very low38.3Very low118 Ų118137.3 Ų137.377%0.76682%0.822SS**  -146.2158.795.830.5-8.7000116.6
414E40.7Very low38.1Very low165 Ų165133 Ų13377%0.77182%0.816SS**  trans-37.5140.7174.1-55.9165.6145.500116.5
415K42.1Very low38.3Very low185 Ų185139 Ų13980%0.80482%0.819SS**  170.2135.5121.3-94.1163.1-174173.70113.5
416K44.3Very low38.1Very low194 Ų194142.7 Ų142.784%0.84382%0.819SS**  trans94.691152.8-64.6167.8-176.9-171.30119.1
417A35.3Very low38.1Very low105 Ų105136.4 Ų136.487%0.86881%0.806SS**  19.2115129.600000118.3
418K36.3Very low38.3Very low202 Ų202139.9 Ų139.988%0.87881%0.805SS**  trans-146.889.6152.3-166.6164.8-178.5176.40110.8
419V39.8Very low39Very low136 Ų136137.5 Ų137.582%0.82478%0.782SS**  trans25.4113.5144.5-175.60000116.7
420E33Very low40.5Very low176 Ų176139.6 Ų139.682%0.82277%0.77SS**  trans-44.5139.3164.3-69.8170.7136.500113.3
421S35.4Very low42.6Very low113 Ų113136.1 Ų136.179%0.7973%0.731SS**  trans-130.765.6160172.10000108.7
422D33.4Very low44.7Very low145 Ų145133.8 Ų133.878%0.77571%0.712SS**  trans-96.393.5159.1-83.7-45.3000108.3
423K41.8Very low47Very low179 Ų179130.8 Ų130.878%0.77869%0.689SS**  trans-100.699.4166.8-91.6-168.5177.1-177.80110.6
424A37.4Very low49.1Very low86 Ų86130.2 Ų130.271%0.71168%0.676SS**  71.195.8122.900000119.1
425K36.5Very low51.4Low211 Ų211125 Ų12592%0.91765%0.652SS**SBendtrans-109.963.5139.5-75.8-175.7177.81760109.2
426D32.9Very low53.7Low158 Ų158116.2 Ų116.285%0.84561%0.614SS**SBendtrans-168.8142.5152.5-130-29.8000111.1
427G37.5Very low55.8Low60 Ų60111.7 Ų111.762%0.61959%0.592SS**  trans101.933.9172.300000119.2S429G427-S429 PolarHBondContact O-N 3.49Å
428R47.1Very low58.4Low185 Ų185113.8 Ų113.870%0.69858%0.577SS**THydrogen-bonded Turntrans-71.637.9-176.6-64.8-167.1-166.9156.85.8117.1
429S53.2Low60.9Low55 Ų55106.6 Ų106.639%0.38555%0.545SS..THydrogen-bonded Turntrans-93.4-9.5177.5-55.40000114.3G427G427-S429 PolarHBondContact O-N 3.49Å
430E68Low63.4Low124 Ų124100.1 Ų100.158%0.57951%0.506SS*.SBendtrans-109.9131-179-76.6-164121.900113.8T432 R469E430-T432 PolarHBondContact O-N 2.94Å; E430-R469 IonicContact OE1-CZ 2.83Å; E430-R469 IonicContact OE1-NH1 3.9Å; E430-R469 PolarHBondContact OE1-NH1 2.86Å; E430-R469 VanDerWaalsContact OE1-NH1 3.1Å; E430-R469 IonicContact OE1-NH2 3.9Å
431I76.7Confident65.9Low11 Ų1196.6 Ų96.66%0.05649%0.489CS..  trans-68.198.6169.3-59.1167.7000107.4V436 F454 C458 M461 I466 R469I431-V436 HydrophobicContact CG2-CG2 4.01Å; I431-F454 HydrophobicContact CG1-CD1 4.09Å; I431-F454 HydrophobicContact CG1-CG 4.48Å; I431-F454 HydrophobicContact CG2-CD1 4.32Å; I431-F454 HydrophobicContact CG2-CE1 4.17Å; I431-F454 HydrophobicContact CG2-CZ 4.44Å; I431-C458 VanDerWaalsContact CG1-SG 3.54Å; I431-M461 HydrophobicContact CD1-CE 3.69Å; I431-M461 HydrophobicContact CG1-CE 3.99Å; I431-I466 HydrophobicContact CD1-CB 4.19Å; I431-I466 HydrophobicContact CD1-CG1 4.24Å; I431-I466 HydrophobicContact CD1-CG2 3.87Å; I431-R469 HydrophobicContact CD1-CB 3.9Å
432T87Confident68.4Low67 Ų67100 Ų10041%0.41148%0.484SS..  trans-87.4148.5178.947.70000111.8E430 E434 E435 V436E430-T432 PolarHBondContact O-N 2.94Å; T432-E434 VanDerWaalsContact C-N 3.31Å; T432-E434 PolarHBondContact O-N 3.1Å; T432-E435 PolarHBondContact O-N 3.38Å; T432-V436 PolarHBondContact O-N 3.38Å
433E87.6Confident71Confident71 Ų71100.5 Ų100.533%0.33248%0.48SS..Hα-helixtrans-59-40.3-179.4-177.1168.9175.900112.6E435 V436 R437 V473 L477E433-E435 VanDerWaalsContact C-N 3.32Å; E433-E435 PolarHBondContact O-N 3.19Å; E433-V436 PolarHBondContact O-N 3.44Å; E433-R437 WeakPolarHBondContact O-CB 3.35Å; E433-R437 PolarHBondContact O-N 3.43Å; E433-V473 HydrophobicContact CB-CG1 4.28Å; E433-V473 HydrophobicContact CG-CG1 4.22Å; E433-L477 HydrophobicContact CG-CD1 4.19Å; E433-L477 HydrophobicContact CG-CD2 3.86Å; E433-L477 HydrophobicContact CG-CG 3.91Å
434E84.8Confident73.2Confident106 Ų10695 Ų9550%0.49546%0.462SS..Hα-helixtrans-61-36.4176.6-117.468.2-132.100113.3T432 R438T432-E434 VanDerWaalsContact C-N 3.31Å; T432-E434 PolarHBondContact O-N 3.1Å; E434-R438 WeakPolarHBondContact O-CB 3.35Å; E434-R438 PolarHBondContact O-N 3.21Å
435E89Confident75.7Confident56 Ų5691.7 Ų91.726%0.26243%0.433SS..Hα-helixtrans-70.4-44-177.2-154.789.4-171.300110.2T432 E433 R438 Y439 F454 R457T432-E435 PolarHBondContact O-N 3.38Å; E433-E435 VanDerWaalsContact C-N 3.32Å; E433-E435 PolarHBondContact O-N 3.19Å; E435-R438 PolarHBondContact O-N 3.4Å; E435-Y439 HydrophobicContact CG-CE2 4.17Å; E435-Y439 WeakPolarHBondContact O-CD2 3.49Å; E435-Y439 PolarHBondContact O-N 3.26Å; E435-F454 HydrophobicContact CB-CE1 4.1Å; E435-F454 HydrophobicContact CB-CZ 4.05Å; E435-F454 HydrophobicContact CG-CE1 3.87Å; E435-F454 HydrophobicContact CG-CZ 3.99Å; E435-R457 IonicContact OE1-CZ 3.64Å; E435-R457 IonicContact OE1-NH1 3.87Å; E435-R457 PolarHBondContact OE1-NH1 3.34Å
436V90.2Very high78.4Confident0 Ų082.2 Ų82.20%039%0.393CS..Hα-helixtrans-62.8-46.5175.5172.10000110.8I431 T432 E433 R438 Y439 L440 L450 F454 M470 V473 L477I431-V436 HydrophobicContact CG2-CG2 4.01Å; T432-V436 PolarHBondContact O-N 3.38Å; E433-V436 PolarHBondContact O-N 3.44Å; V436-R438 VanDerWaalsContact C-N 3.3Å; V436-R438 PolarHBondContact O-N 2.99Å; V436-Y439 PolarHBondContact O-N 2.85Å; V436-Y439 VanDerWaalsContact O-N 3.17Å; V436-L440 HydrophobicContact CG1-CD1 3.9Å; V436-L440 HydrophobicContact CG1-CG 4.47Å; V436-L440 WeakPolarHBondContact O-CG 3.13Å; V436-L440 PolarHBondContact O-N 3.21Å; V436-L440 VanDerWaalsContact O-N 3.11Å; V436-L450 HydrophobicContact CG1-CD2 4.23Å; V436-F454 HydrophobicContact CG2-CE2 3.86Å; V436-F454 HydrophobicContact CG2-CZ 3.71Å; V436-M470 HydrophobicContact CB-CE 4.05Å; V436-M470 HydrophobicContact CG1-CE 3.46Å; V436-M470 VanDerWaalsContact CG1-CE 3.46Å; V436-M470 HydrophobicContact CG2-CE 3.37Å; V436-M470 HydrophobicContact CG2-SD 3.98Å; V436-V473 HydrophobicContact CB-CG1 3.79Å; V436-V473 HydrophobicContact CG1-CG1 3.9Å; V436-V473 HydrophobicContact CG2-CG1 3.86Å; V436-L477 HydrophobicContact CB-CD1 4.22Å; V436-L477 HydrophobicContact CG1-CD1 3.82Å
437R89.3Confident81Confident100 Ų10077.2 Ų77.238%0.37737%0.37SS..Hα-helixtrans-55.6-45.7176.6-177.1-178.8-179.8159.39.1111.6E433 Y439 L440 E441 L477E433-R437 WeakPolarHBondContact O-CB 3.35Å; E433-R437 PolarHBondContact O-N 3.43Å; R437-Y439 VanDerWaalsContact C-N 3.29Å; R437-Y439 PolarHBondContact O-N 2.85Å; R437-L440 PolarHBondContact O-N 3.3Å; R437-E441 HydrophobicContact CG-CG 4.44Å; R437-E441 WeakPolarHBondContact CG-OE1 3.32Å; R437-E441 IonicContact CZ-OE1 3.94Å; R437-E441 IonicContact NE-OE1 3.01Å; R437-E441 PolarHBondContact NE-OE1 3.1Å; R437-E441 WeakPolarHBondContact O-CG 3.41Å; R437-E441 PolarHBondContact O-N 3.19Å; R437-L477 HydrophobicContact CB-CD1 4.17Å; R437-L477 HydrophobicContact CB-CD2 4.01Å; R437-L477 HydrophobicContact CG-CD2 4.19Å
438R88.9Confident83.4Confident149 Ų14980.2 Ų80.256%0.56237%0.369SS*.Hα-helixtrans-63.1-31.5179.9-167.6-172.6-81.4-156.9-4.9113.2E434 E435 V436E434-R438 WeakPolarHBondContact O-CB 3.35Å; E434-R438 PolarHBondContact O-N 3.21Å; E435-R438 PolarHBondContact O-N 3.4Å; V436-R438 VanDerWaalsContact C-N 3.3Å; V436-R438 PolarHBondContact O-N 2.99Å
439Y90.3Very high85.6Confident50 Ų5075.3 Ų75.320%0.19635%0.354CS..Hα-helixtrans-72.8-44.5173.7-79.6-66.7000111.8E435 V436 R437 E441 R442 K443 L445 K453 F454E435-Y439 HydrophobicContact CG-CE2 4.17Å; E435-Y439 WeakPolarHBondContact O-CD2 3.49Å; E435-Y439 PolarHBondContact O-N 3.26Å; V436-Y439 PolarHBondContact O-N 2.85Å; V436-Y439 VanDerWaalsContact O-N 3.17Å; R437-Y439 VanDerWaalsContact C-N 3.29Å; R437-Y439 PolarHBondContact O-N 2.85Å; Y439-E441 VanDerWaalsContact C-N 3.32Å; Y439-E441 PolarHBondContact O-N 2.95Å; Y439-R442 PolarHBondContact O-N 3.28Å; Y439-K443 PolarHBondContact O-N 3.32Å; Y439-L445 HydrophobicContact CD1-CD1 4.45Å; Y439-L445 HydrophobicContact CG-CD1 4.39Å; Y439-K453 HydrophobicContact CE1-CD 4.47Å; Y439-K453 HydrophobicContact CE1-CG 4.39Å; Y439-F454 HydrophobicContact CD2-CE2 4.13Å; Y439-F454 HydrophobicContact CD2-CZ 4.04Å; Y439-F454 HydrophobicContact CE2-CE2 4.26Å; Y439-F454 AromaticContact CE2-CZ 4Å; Y439-F454 HydrophobicContact CE2-CZ 4Å
440L90.8Very high87.4Confident1 Ų172.7 Ų72.71%0.00534%0.336CS..Hα-helixtrans-69.5-23.5-179.8-66.8173.9000114.2V436 R437 L445 L450 L474 P479 F490 M492V436-L440 HydrophobicContact CG1-CD1 3.9Å; V436-L440 HydrophobicContact CG1-CG 4.47Å; V436-L440 WeakPolarHBondContact O-CG 3.13Å; V436-L440 PolarHBondContact O-N 3.21Å; V436-L440 VanDerWaalsContact O-N 3.11Å; R437-L440 PolarHBondContact O-N 3.3Å; L440-L445 HydrophobicContact CD2-CB 4.36Å; L440-L450 HydrophobicContact CD2-CD1 4.18Å; L440-L474 HydrophobicContact CD1-CD2 4.06Å; L440-P479 HydrophobicContact CD1-CB 4.17Å; L440-P479 HydrophobicContact CD1-CG 4.32Å; L440-F490 HydrophobicContact CD2-CB 3.64Å; L440-F490 VanDerWaalsContact CD2-O 3.24Å; L440-F490 WeakPolarHBondContact CD2-O 3.42Å; L440-M492 HydrophobicContact CB-CB 4.05Å; L440-M492 HydrophobicContact CB-CG 3.68Å; L440-M492 HydrophobicContact CD1-CG 4.21Å; L440-M492 PolarHBondContact O-N 3.09Å; L440-M492 VanDerWaalsContact O-N 3.07Å
441E87.2Confident88.4Confident101 Ų10167.2 Ų67.247%0.47231%0.311SS..THydrogen-bonded Turntrans-76.3-20.9174-77.3174.8-178.700113.1R437 Y439 M492R437-E441 HydrophobicContact CG-CG 4.44Å; R437-E441 WeakPolarHBondContact CG-OE1 3.32Å; R437-E441 IonicContact CZ-OE1 3.94Å; R437-E441 IonicContact NE-OE1 3.01Å; R437-E441 PolarHBondContact NE-OE1 3.1Å; R437-E441 WeakPolarHBondContact O-CG 3.41Å; R437-E441 PolarHBondContact O-N 3.19Å; Y439-E441 VanDerWaalsContact C-N 3.32Å; Y439-E441 PolarHBondContact O-N 2.95Å; E441-M492 HydrophobicContact CG-CB 3.92Å
442R86.8Confident89Confident184 Ų18470.5 Ų70.569%0.69434%0.335SS*.THydrogen-bonded Turntrans-93.6-46.3-176.9-76.1179.1171.5145.5-4.5113.3Y439Y439-R442 PolarHBondContact O-N 3.28Å
443K88Confident89.1Confident156 Ų15672.4 Ų72.468%0.67834%0.338SS*.SBendtrans-144.8143.7-179.9-83.6-174.9174.3-178.50108.7Y439 L445Y439-K443 PolarHBondContact O-N 3.32Å; K443-L445 PolarHBondContact O-N 3.36Å
444P89.1Confident89.1Confident63 Ų6369.3 Ų69.341%0.40932%0.323SS..  trans-64.2129.2167.827.4-32.4000109.5F482 F490P444-F482 HydrophobicContact CB-CE1 3.57Å; P444-F482 HydrophobicContact CB-CZ 3.38Å; P444-F482 HydrophobicContact CG-CE1 4.41Å; P444-F482 HydrophobicContact CG-CZ 3.87Å; P444-F490 CarbonylContact C-O 3.54Å; P444-F490 VanDerWaalsContact CA-O 3.24Å; P444-F490 WeakPolarHBondContact CA-O 3.31Å
445L89.2Confident89.1Confident17 Ų1771 Ų719%0.08933%0.328CS..EExtended strand (participates in β ladder)trans-124.7142-174.7-74161.8000111.2Y439 L440 K443 E449 L450 F490Y439-L445 HydrophobicContact CD1-CD1 4.45Å; Y439-L445 HydrophobicContact CG-CD1 4.39Å; L440-L445 HydrophobicContact CD2-CB 4.36Å; K443-L445 PolarHBondContact O-N 3.36Å; L445-E449 WeakPolarHBondContact CA-OE2 3.34Å; L445-E449 HydrophobicContact CD2-CB 3.81Å; L445-E449 WeakPolarHBondContact CD2-OE2 3.49Å; L445-L450 HydrophobicContact CB-CD1 4.4Å; L445-L450 HydrophobicContact CB-CG 4.19Å; L445-F490 PolarHBondContact N-O 3.32Å; L445-F490 PolarHBondContact O-N 3.05Å
446S92.6Very high88.8Confident13 Ų1373.3 Ų73.39%0.09135%0.348CS..EExtended strand (participates in β ladder)trans-76.3157.1169.2167.90000111.4M448 E449 L450S446-M448 PolarHBondContact O-N 3.38Å; S446-M448 PolarHBondContact OG-N 3.31Å; S446-E449 PolarHBondContact N-OE2 2.88Å; S446-E449 PolarHBondContact O-N 2.72Å; S446-E449 VanDerWaalsContact O-N 3.1Å; S446-L450 PolarHBondContact O-N 3.28Å
447C87.2Confident88Confident53 Ų5378.1 Ų78.136%0.35837%0.367SS..Hα-helixtrans-55.3-38.7173.5-166.30000112V451 F490C447-V451 VanDerWaalsContact O-CG2 3.29Å; C447-V451 WeakPolarHBondContact O-CG2 3.19Å; C447-V451 PolarHBondContact O-N 3.22Å; C447-F490 HydrophobicContact CB-CE2 4.26Å
448M89.2Confident87.2Confident122 Ų12273.6 Ų73.660%0.60135%0.35SS*.Hα-helixtrans-64.8-41.6176.4-78.3-101.469.700112.2S446 V451 S452S446-M448 PolarHBondContact O-N 3.38Å; S446-M448 PolarHBondContact OG-N 3.31Å; M448-V451 PolarHBondContact O-N 2.88Å; M448-S452 WeakPolarHBondContact O-CB 3.21Å; M448-S452 PolarHBondContact O-N 3.08Å
449E91.6Very high86.5Confident82 Ų8271.9 Ų71.938%0.38336%0.361SS..Hα-helixtrans-68.9-41.3179.6-65.7177.9133.700111.4L445 S446 S452 K453L445-E449 WeakPolarHBondContact CA-OE2 3.34Å; L445-E449 HydrophobicContact CD2-CB 3.81Å; L445-E449 WeakPolarHBondContact CD2-OE2 3.49Å; S446-E449 PolarHBondContact N-OE2 2.88Å; S446-E449 PolarHBondContact O-N 2.72Å; S446-E449 VanDerWaalsContact O-N 3.1Å; E449-S452 WeakPolarHBondContact O-CB 3.4Å; E449-S452 PolarHBondContact O-N 3.01Å; E449-K453 WeakPolarHBondContact O-CG 3.48Å; E449-K453 PolarHBondContact O-N 3.2Å
450L91.1Very high86Confident0 Ų078 Ų780%039%0.389CS..Hα-helixtrans-56.8-51.8173-91.2156.3000111.1V436 L440 L445 S446 S452 K453 F454 M470 L474V436-L450 HydrophobicContact CG1-CD2 4.23Å; L440-L450 HydrophobicContact CD2-CD1 4.18Å; L445-L450 HydrophobicContact CB-CD1 4.4Å; L445-L450 HydrophobicContact CB-CG 4.19Å; S446-L450 PolarHBondContact O-N 3.28Å; L450-S452 VanDerWaalsContact C-N 3.26Å; L450-S452 PolarHBondContact O-N 3.5Å; L450-K453 PolarHBondContact O-N 3.11Å; L450-K453 VanDerWaalsContact O-N 3.07Å; L450-F454 HydrophobicContact CD2-CE2 4.05Å; L450-F454 VanDerWaalsContact O-CD2 3.28Å; L450-F454 WeakPolarHBondContact O-CD2 3.29Å; L450-F454 PolarHBondContact O-N 3.17Å; L450-M470 HydrophobicContact CB-SD 3.85Å; L450-M470 HydrophobicContact CD1-SD 4.37Å; L450-M470 HydrophobicContact CD2-CE 4.42Å; L450-M470 HydrophobicContact CD2-SD 3.78Å; L450-M470 HydrophobicContact CG-SD 4.22Å; L450-L474 HydrophobicContact CD1-CD2 4.48Å
451V90Very high85.3Confident9 Ų979.9 Ų79.96%0.05540%0.398CS..Hα-helixtrans-58.1-40.6177.7172.90000111.2C447 M448 K453 F454 K455 I466 V467C447-V451 VanDerWaalsContact O-CG2 3.29Å; C447-V451 WeakPolarHBondContact O-CG2 3.19Å; C447-V451 PolarHBondContact O-N 3.22Å; M448-V451 PolarHBondContact O-N 2.88Å; V451-K453 VanDerWaalsContact C-N 3.31Å; V451-K453 PolarHBondContact O-N 3.32Å; V451-F454 PolarHBondContact O-N 3.38Å; V451-K455 WeakPolarHBondContact O-CB 3.33Å; V451-K455 PolarHBondContact O-N 2.97Å; V451-I466 HydrophobicContact CG1-CG2 4.24Å; V451-I466 HydrophobicContact CG2-CG2 4.45Å; V451-V467 HydrophobicContact CG2-CG2 3.87Å
452S88.8Confident85.3Confident80 Ų8077.7 Ų77.756%0.55939%0.394SS*.Hα-helixtrans-62.2-35.2177.5-163.80000112.9M448 E449 L450 P456M448-S452 WeakPolarHBondContact O-CB 3.21Å; M448-S452 PolarHBondContact O-N 3.08Å; E449-S452 WeakPolarHBondContact O-CB 3.4Å; E449-S452 PolarHBondContact O-N 3.01Å; L450-S452 VanDerWaalsContact C-N 3.26Å; L450-S452 PolarHBondContact O-N 3.5Å; S452-P456 VanDerWaalsContact O-CD 3.23Å; S452-P456 WeakPolarHBondContact O-CD 3.39Å
453K89Confident85.4Confident108 Ų10875.4 Ų75.447%0.4739%0.389SS..Hα-helixtrans-71.3-31.3176.2-65.9-62.2-179.9-1710113.7Y439 E449 L450 V451Y439-K453 HydrophobicContact CE1-CD 4.47Å; Y439-K453 HydrophobicContact CE1-CG 4.39Å; E449-K453 WeakPolarHBondContact O-CG 3.48Å; E449-K453 PolarHBondContact O-N 3.2Å; L450-K453 PolarHBondContact O-N 3.11Å; L450-K453 VanDerWaalsContact O-N 3.07Å; V451-K453 VanDerWaalsContact C-N 3.31Å; V451-K453 PolarHBondContact O-N 3.32Å
454F87.4Confident85.5Confident5 Ų575.3 Ų75.32%0.02239%0.391CS..Hα-helixtrans-91.6-21.6-179.2-73.8-80.6000113.7I431 E435 V436 Y439 L450 V451 R457 C458 I466 M470I431-F454 HydrophobicContact CG1-CD1 4.09Å; I431-F454 HydrophobicContact CG1-CG 4.48Å; I431-F454 HydrophobicContact CG2-CD1 4.32Å; I431-F454 HydrophobicContact CG2-CE1 4.17Å; I431-F454 HydrophobicContact CG2-CZ 4.44Å; E435-F454 HydrophobicContact CB-CE1 4.1Å; E435-F454 HydrophobicContact CB-CZ 4.05Å; E435-F454 HydrophobicContact CG-CE1 3.87Å; E435-F454 HydrophobicContact CG-CZ 3.99Å; V436-F454 HydrophobicContact CG2-CE2 3.86Å; V436-F454 HydrophobicContact CG2-CZ 3.71Å; Y439-F454 HydrophobicContact CD2-CE2 4.13Å; Y439-F454 HydrophobicContact CD2-CZ 4.04Å; Y439-F454 HydrophobicContact CE2-CE2 4.26Å; Y439-F454 AromaticContact CE2-CZ 4Å; Y439-F454 HydrophobicContact CE2-CZ 4Å; L450-F454 HydrophobicContact CD2-CE2 4.05Å; L450-F454 VanDerWaalsContact O-CD2 3.28Å; L450-F454 WeakPolarHBondContact O-CD2 3.29Å; L450-F454 PolarHBondContact O-N 3.17Å; V451-F454 PolarHBondContact O-N 3.38Å; F454-R457 PolarHBondContact O-N 3Å; F454-C458 WeakPolarHBondContact O-CB 3.37Å; F454-C458 PolarHBondContact O-N 3.15Å; F454-I466 HydrophobicContact CB-CG2 4.37Å; F454-M470 HydrophobicContact CD2-SD 4.25Å; F454-M470 HydrophobicContact CE2-SD 4.25Å
455K85.3Confident85.5Confident141 Ų14176.5 Ų76.561%0.61339%0.391SS*.THydrogen-bonded Turntrans-50.5-48176.2-158.5-177.2-177.1-168.60114.4V451 R457V451-K455 WeakPolarHBondContact O-CB 3.33Å; V451-K455 PolarHBondContact O-N 2.97Å; K455-R457 VanDerWaalsContact C-N 3.28Å; K455-R457 PolarHBondContact O-N 3Å
456P83.9Confident85.6Confident105 Ų10575.9 Ų75.968%0.68239%0.388SS*.THydrogen-bonded Turntrans-74.8-15.2178.529.1-35.3000113.8S452S452-P456 VanDerWaalsContact O-CD 3.23Å; S452-P456 WeakPolarHBondContact O-CD 3.39Å
457R73.2Confident85.5Confident101 Ų10178.2 Ų78.238%0.38140%0.401SS..THydrogen-bonded Turntrans-96.5-25.8-179.7-68-165.9173.6-162.75113.1E435 F454 K455E435-R457 IonicContact OE1-CZ 3.64Å; E435-R457 IonicContact OE1-NH1 3.87Å; E435-R457 PolarHBondContact OE1-NH1 3.34Å; F454-R457 PolarHBondContact O-N 3Å; K455-R457 VanDerWaalsContact C-N 3.28Å; K455-R457 PolarHBondContact O-N 3Å
458C71.6Confident85.7Confident5 Ų581.9 Ų81.93%0.03441%0.413CS..  trans-111.748-177.3-61.20000111.2I431 F454 K460 M461 I466I431-C458 VanDerWaalsContact CG1-SG 3.54Å; F454-C458 WeakPolarHBondContact O-CB 3.37Å; F454-C458 PolarHBondContact O-N 3.15Å; C458-K460 PolarHBondContact O-N 3.43Å; C458-M461 HydrophobicContact CB-CE 4.27Å; C458-M461 PolarHBondContact O-N 3.11Å; C458-M461 VanDerWaalsContact O-N 3.09Å; C458-I466 HydrophobicContact CB-CD1 4.07Å; C458-I466 HydrophobicContact CB-CG1 4.26Å
459S73.7Confident85.7Confident113 Ų11381.5 Ų81.579%0.7941%0.405SS*.THydrogen-bonded Turntrans-58.8-12.3-179-173.40000114.5
460K80.6Confident85.6Confident178 Ų17877.6 Ų77.677%0.77439%0.387SS*.THydrogen-bonded Turntrans-93.2-6.7179.9-62.5-175.4179-178.20114.3C458C458-K460 PolarHBondContact O-N 3.43Å
461M75.9Confident85.6Confident42 Ų4279.7 Ų79.721%0.20740%0.404CS..SBendtrans-115.4144.4-179.7-66.7-159.9-64.500111.3I431 C458 E465 I466 R469I431-M461 HydrophobicContact CD1-CE 3.69Å; I431-M461 HydrophobicContact CG1-CE 3.99Å; C458-M461 HydrophobicContact CB-CE 4.27Å; C458-M461 PolarHBondContact O-N 3.11Å; C458-M461 VanDerWaalsContact O-N 3.09Å; M461-E465 HydrophobicContact CB-CB 4.13Å; M461-E465 HydrophobicContact SD-CB 4.37Å; M461-I466 HydrophobicContact CB-CG1 4.12Å; M461-I466 HydrophobicContact CE-CG1 4.39Å; M461-R469 HydrophobicContact CE-CG 4.39Å
462S88.1Confident85.7Confident55 Ų5583 Ų8339%0.38542%0.424SS..  trans-64.4156.4173.867.70000111.4Q464 E465 I466S462-Q464 PolarHBondContact O-N 3.43Å; S462-Q464 VanDerWaalsContact O-N 3.15Å; S462-E465 WeakPolarHBondContact CB-OE2 3.44Å; S462-E465 PolarHBondContact N-OE2 3.26Å; S462-E465 PolarHBondContact O-N 2.9Å; S462-E465 VanDerWaalsContact O-N 3.12Å; S462-E465 VanDerWaalsContact OG-CG 3.31Å; S462-E465 WeakPolarHBondContact OG-CG 3.36Å; S462-E465 PolarHBondContact OG-N 2.94Å; S462-E465 PolarHBondContact OG-OE2 3.23Å; S462-I466 WeakPolarHBondContact O-CG1 3.22Å; S462-I466 PolarHBondContact O-N 3.2Å
463K87.1Confident85.8Confident135 Ų13579.8 Ų79.859%0.58740%0.402SS*.Hα-helixtrans-54.9-35175.8-173.7-177.9177.3-173.60111.7V467K463-V467 VanDerWaalsContact O-CG2 3.23Å; K463-V467 WeakPolarHBondContact O-CG2 3.46Å; K463-V467 PolarHBondContact O-N 3.02Å; K463-V467 VanDerWaalsContact O-N 3.15Å
464Q90Very high85.9Confident155 Ų15575.8 Ų75.872%0.72439%0.385SS*.Hα-helixtrans-69.5-41.9178.7-71179.5-27.300112.3S462 V467 Q468S462-Q464 PolarHBondContact O-N 3.43Å; S462-Q464 VanDerWaalsContact O-N 3.15Å; Q464-V467 PolarHBondContact O-N 3.2Å; Q464-Q468 WeakPolarHBondContact O-CG 3.48Å; Q464-Q468 PolarHBondContact O-N 2.84Å
465E89.7Confident85.9Confident88 Ų8883.6 Ų83.641%0.41142%0.419SS..Hα-helixtrans-65-40.1175.5-75.8166.4137.100112.2M461 S462 V467 Q468 R469M461-E465 HydrophobicContact CB-CB 4.13Å; M461-E465 HydrophobicContact SD-CB 4.37Å; S462-E465 WeakPolarHBondContact CB-OE2 3.44Å; S462-E465 PolarHBondContact N-OE2 3.26Å; S462-E465 PolarHBondContact O-N 2.9Å; S462-E465 VanDerWaalsContact O-N 3.12Å; S462-E465 VanDerWaalsContact OG-CG 3.31Å; S462-E465 WeakPolarHBondContact OG-CG 3.36Å; S462-E465 PolarHBondContact OG-N 2.94Å; S462-E465 PolarHBondContact OG-OE2 3.23Å; E465-V467 VanDerWaalsContact C-N 3.31Å; E465-V467 PolarHBondContact O-N 3.04Å; E465-Q468 PolarHBondContact O-N 3.02Å; E465-R469 WeakPolarHBondContact O-CB 3.48Å; E465-R469 WeakPolarHBondContact O-CG 3.24Å; E465-R469 PolarHBondContact O-N 3.09Å
466I90.7Very high86.2Confident4 Ų483.4 Ų83.42%0.02142%0.418CS..Hα-helixtrans-59.3-44.9174.6-65.5171.5000110.2I431 V451 F454 C458 M461 S462 M470I431-I466 HydrophobicContact CD1-CB 4.19Å; I431-I466 HydrophobicContact CD1-CG1 4.24Å; I431-I466 HydrophobicContact CD1-CG2 3.87Å; V451-I466 HydrophobicContact CG1-CG2 4.24Å; V451-I466 HydrophobicContact CG2-CG2 4.45Å; F454-I466 HydrophobicContact CB-CG2 4.37Å; C458-I466 HydrophobicContact CB-CD1 4.07Å; C458-I466 HydrophobicContact CB-CG1 4.26Å; M461-I466 HydrophobicContact CB-CG1 4.12Å; M461-I466 HydrophobicContact CE-CG1 4.39Å; S462-I466 WeakPolarHBondContact O-CG1 3.22Å; S462-I466 PolarHBondContact O-N 3.2Å; I466-M470 VanDerWaalsContact O-CB 3.26Å; I466-M470 WeakPolarHBondContact O-CB 3.29Å; I466-M470 WeakPolarHBondContact O-CG 3.25Å; I466-M470 PolarHBondContact O-N 3.38Å
467V91.6Very high86.3Confident61 Ų6179.4 Ų79.437%0.3739%0.391SS..Hα-helixtrans-64.8-42.9178171.50000111.4V451 K463 Q464 E465 M470 A471V451-V467 HydrophobicContact CG2-CG2 3.87Å; K463-V467 VanDerWaalsContact O-CG2 3.23Å; K463-V467 WeakPolarHBondContact O-CG2 3.46Å; K463-V467 PolarHBondContact O-N 3.02Å; K463-V467 VanDerWaalsContact O-N 3.15Å; Q464-V467 PolarHBondContact O-N 3.2Å; E465-V467 VanDerWaalsContact C-N 3.31Å; E465-V467 PolarHBondContact O-N 3.04Å; V467-M470 PolarHBondContact O-N 2.79Å; V467-A471 WeakPolarHBondContact O-CB 3.27Å; V467-A471 PolarHBondContact O-N 2.82Å
468Q91.6Very high87Confident131 Ų13182.3 Ų82.361%0.61241%0.406SS*.Hα-helixtrans-64.3-46.4177.2-77.8179.9-3.500112.4Q464 E465 M470 A471 T472Q464-Q468 WeakPolarHBondContact O-CG 3.48Å; Q464-Q468 PolarHBondContact O-N 2.84Å; E465-Q468 PolarHBondContact O-N 3.02Å; Q468-M470 VanDerWaalsContact C-N 3.33Å; Q468-M470 PolarHBondContact O-N 3.29Å; Q468-A471 PolarHBondContact O-N 3.46Å; Q468-T472 PolarHBondContact O-N 3.43Å; Q468-T472 PolarHBondContact O-OG1 2.79Å
469R89.5Confident87.7Confident113 Ų11382.8 Ų82.843%0.42641%0.409SS..Hα-helixtrans-60.2-44.6174.6-73.8-82-176.3146.71.2110.6E430 I431 M461 E465 T472 V473E430-R469 IonicContact OE1-CZ 2.83Å; E430-R469 IonicContact OE1-NH1 3.9Å; E430-R469 PolarHBondContact OE1-NH1 2.86Å; E430-R469 VanDerWaalsContact OE1-NH1 3.1Å; E430-R469 IonicContact OE1-NH2 3.9Å; I431-R469 HydrophobicContact CD1-CB 3.9Å; M461-R469 HydrophobicContact CE-CG 4.39Å; E465-R469 WeakPolarHBondContact O-CB 3.48Å; E465-R469 WeakPolarHBondContact O-CG 3.24Å; E465-R469 PolarHBondContact O-N 3.09Å; R469-T472 WeakPolarHBondContact O-CB 3.19Å; R469-T472 PolarHBondContact O-N 3.4Å; R469-V473 WeakPolarHBondContact O-CG2 3.41Å; R469-V473 PolarHBondContact O-N 3.01Å
470M89.3Confident88.3Confident1 Ų182.8 Ų82.81%0.00540%0.397CS..Hα-helixtrans-61.1-45.6175.8-89-90.747.400113.1V436 L450 F454 I466 V467 Q468 T472 V473 L474V436-M470 HydrophobicContact CB-CE 4.05Å; V436-M470 HydrophobicContact CG1-CE 3.46Å; V436-M470 VanDerWaalsContact CG1-CE 3.46Å; V436-M470 HydrophobicContact CG2-CE 3.37Å; V436-M470 HydrophobicContact CG2-SD 3.98Å; L450-M470 HydrophobicContact CB-SD 3.85Å; L450-M470 HydrophobicContact CD1-SD 4.37Å; L450-M470 HydrophobicContact CD2-CE 4.42Å; L450-M470 HydrophobicContact CD2-SD 3.78Å; L450-M470 HydrophobicContact CG-SD 4.22Å; F454-M470 HydrophobicContact CD2-SD 4.25Å; F454-M470 HydrophobicContact CE2-SD 4.25Å; I466-M470 VanDerWaalsContact O-CB 3.26Å; I466-M470 WeakPolarHBondContact O-CB 3.29Å; I466-M470 WeakPolarHBondContact O-CG 3.25Å; I466-M470 PolarHBondContact O-N 3.38Å; V467-M470 PolarHBondContact O-N 2.79Å; Q468-M470 VanDerWaalsContact C-N 3.33Å; Q468-M470 PolarHBondContact O-N 3.29Å; M470-T472 PolarHBondContact O-N 2.7Å; M470-V473 HydrophobicContact CE-CB 4.2Å; M470-V473 HydrophobicContact CE-CG1 4.38Å; M470-V473 PolarHBondContact O-N 3.24Å; M470-L474 HydrophobicContact CE-CD1 4.38Å; M470-L474 HydrophobicContact CE-CD2 4.47Å; M470-L474 HydrophobicContact CE-CG 3.97Å; M470-L474 WeakPolarHBondContact O-CB 3.33Å; M470-L474 WeakPolarHBondContact O-CG 3.18Å; M470-L474 PolarHBondContact O-N 2.91Å
471A90.3Very high88.7Confident44 Ų4480.9 Ų80.936%0.36439%0.391SS..Hα-helixtrans-60-36.8176.300000111.9V467 Q468 K475V467-A471 WeakPolarHBondContact O-CB 3.27Å; V467-A471 PolarHBondContact O-N 2.82Å; Q468-A471 PolarHBondContact O-N 3.46Å; A471-K475 WeakPolarHBondContact O-CB 3.43Å; A471-K475 VanDerWaalsContact O-CG 3.32Å; A471-K475 WeakPolarHBondContact O-CG 3.43Å; A471-K475 PolarHBondContact O-N 2.91Å; A471-K475 VanDerWaalsContact O-N 3.09Å
472T92.4Very high89.4Confident77 Ų7782.3 Ų82.347%0.47240%0.396SS..Hα-helixtrans-67.4-41.9177.3-520000111.2Q468 R469 M470 K476Q468-T472 PolarHBondContact O-N 3.43Å; Q468-T472 PolarHBondContact O-OG1 2.79Å; R469-T472 WeakPolarHBondContact O-CB 3.19Å; R469-T472 PolarHBondContact O-N 3.4Å; M470-T472 PolarHBondContact O-N 2.7Å; T472-K476 PolarHBondContact O-N 3.15Å
473V91.5Very high89.5Confident14 Ų1489 Ų899%0.08541%0.413CS..Hα-helixtrans-70.2-41.2177.7174.90000112E433 V436 R469 M470 K475 K476 L477E433-V473 HydrophobicContact CB-CG1 4.28Å; E433-V473 HydrophobicContact CG-CG1 4.22Å; V436-V473 HydrophobicContact CB-CG1 3.79Å; V436-V473 HydrophobicContact CG1-CG1 3.9Å; V436-V473 HydrophobicContact CG2-CG1 3.86Å; R469-V473 WeakPolarHBondContact O-CG2 3.41Å; R469-V473 PolarHBondContact O-N 3.01Å; M470-V473 HydrophobicContact CE-CB 4.2Å; M470-V473 HydrophobicContact CE-CG1 4.38Å; M470-V473 PolarHBondContact O-N 3.24Å; V473-K475 VanDerWaalsContact C-N 3.32Å; V473-K475 PolarHBondContact O-N 3.43Å; V473-K476 WeakPolarHBondContact O-CB 3.37Å; V473-K476 PolarHBondContact O-N 3.46Å; V473-K476 VanDerWaalsContact O-N 3.11Å; V473-L477 HydrophobicContact CG1-CD1 3.7Å; V473-L477 HydrophobicContact CG1-CG 4.42Å; V473-L477 PolarHBondContact O-N 2.82Å
474L89.8Confident89.5Confident23 Ų2390.8 Ų90.812%0.1242%0.416CS..Hα-helixtrans-63.3-37.2176-71.6168.5000112L440 L450 M470 K476 K478 P479 F490L440-L474 HydrophobicContact CD1-CD2 4.06Å; L450-L474 HydrophobicContact CD1-CD2 4.48Å; M470-L474 HydrophobicContact CE-CD1 4.38Å; M470-L474 HydrophobicContact CE-CD2 4.47Å; M470-L474 HydrophobicContact CE-CG 3.97Å; M470-L474 WeakPolarHBondContact O-CB 3.33Å; M470-L474 WeakPolarHBondContact O-CG 3.18Å; M470-L474 PolarHBondContact O-N 2.91Å; L474-K476 VanDerWaalsContact C-N 3.29Å; L474-K476 PolarHBondContact O-N 3.37Å; L474-K478 PolarHBondContact O-N 3.07Å; L474-K478 VanDerWaalsContact O-N 3.15Å; L474-P479 HydrophobicContact CD2-CG 3.93Å; L474-P479 WeakPolarHBondContact O-CD 3.24Å; L474-F490 HydrophobicContact CD1-CD2 4.49Å; L474-F490 HydrophobicContact CD1-CE2 4.18Å; L474-F490 HydrophobicContact CD1-CZ 4.33Å; L474-F490 HydrophobicContact CD2-CD2 4.45Å; L474-F490 HydrophobicContact CD2-CG 4.26Å
475K88.9Confident89.2Confident169 Ų16990.4 Ų90.474%0.73542%0.419SS*.Hα-helixtrans-62.5-34172.9-78.9178.1-179.6-179.10112.8A471 V473A471-K475 WeakPolarHBondContact O-CB 3.43Å; A471-K475 VanDerWaalsContact O-CG 3.32Å; A471-K475 WeakPolarHBondContact O-CG 3.43Å; A471-K475 PolarHBondContact O-N 2.91Å; A471-K475 VanDerWaalsContact O-N 3.09Å; V473-K475 VanDerWaalsContact C-N 3.32Å; V473-K475 PolarHBondContact O-N 3.43Å
476K90.5Very high89.1Confident137 Ų13793.6 Ų93.660%0.59644%0.439SS*.Hα-helixtrans-74.1-46.7177.1-73.1-178.2175.7-173.90112.4T472 V473 L474 K478T472-K476 PolarHBondContact O-N 3.15Å; V473-K476 WeakPolarHBondContact O-CB 3.37Å; V473-K476 PolarHBondContact O-N 3.46Å; V473-K476 VanDerWaalsContact O-N 3.11Å; L474-K476 VanDerWaalsContact C-N 3.29Å; L474-K476 PolarHBondContact O-N 3.37Å; K476-K478 PolarHBondContact O-N 2.79Å
477L86.3Confident89Confident21 Ų2196 Ų9611%0.1145%0.453CS..Hα-helixtrans-73.7-23.7-174.5-74.3166.5000114.1E433 V436 R437 V473E433-L477 HydrophobicContact CG-CD1 4.19Å; E433-L477 HydrophobicContact CG-CD2 3.86Å; E433-L477 HydrophobicContact CG-CG 3.91Å; V436-L477 HydrophobicContact CB-CD1 4.22Å; V436-L477 HydrophobicContact CG1-CD1 3.82Å; R437-L477 HydrophobicContact CB-CD1 4.17Å; R437-L477 HydrophobicContact CB-CD2 4.01Å; R437-L477 HydrophobicContact CG-CD2 4.19Å; V473-L477 HydrophobicContact CG1-CD1 3.7Å; V473-L477 HydrophobicContact CG1-CG 4.42Å; V473-L477 PolarHBondContact O-N 2.82Å
478K87.4Confident88.9Confident163 Ų16396.3 Ų96.371%0.70945%0.453SS*.  trans45.257-175.5-62.8-179.6-179.91740113L474 K476L474-K478 PolarHBondContact O-N 3.07Å; L474-K478 VanDerWaalsContact O-N 3.15Å; K476-K478 PolarHBondContact O-N 2.79Å
479P86.7Confident89Confident14 Ų1492.5 Ų92.59%0.09143%0.433CS..  trans-66.2157.5178.629-34.2000112.1L440 L474 Q481 F490 S491 M492L440-P479 HydrophobicContact CD1-CB 4.17Å; L440-P479 HydrophobicContact CD1-CG 4.32Å; L474-P479 HydrophobicContact CD2-CG 3.93Å; L474-P479 WeakPolarHBondContact O-CD 3.24Å; P479-Q481 PolarHBondContact O-N 3.5Å; P479-F490 HydrophobicContact CB-CB 4.16Å; P479-F490 HydrophobicContact CG-CB 4.02Å; P479-F490 HydrophobicContact CG-CD1 3.85Å; P479-F490 HydrophobicContact CG-CG 4.27Å; P479-S491 WeakPolarHBondContact CB-O 3.32Å; P479-M492 HydrophobicContact CB-CG 4.17Å; P479-M492 HydrophobicContact CB-SD 3.82Å
480E86.8Confident89.1Confident113 Ų11388.2 Ų88.253%0.52842%0.418SS..EExtended strand (participates in β ladder)trans-67.4129171.8-162.7-179.9-15700109.3F490 S491E480-F490 CarbonylContact O-C 3.56Å; E480-F490 WeakPolarHBondContact O-CA 3.43Å; E480-S491 WeakPolarHBondContact CB-O 3.08Å; E480-S491 PolarHBondContact N-O 3.28Å; E480-S491 PolarHBondContact O-N 3.08Å
481Q89.6Confident89.1Confident138 Ų13888.7 Ų88.765%0.64542%0.421SS*.EExtended strand (participates in β ladder)trans-116.6123.4-172.435.1179.3-13.800109.5P479 Y489 F490P479-Q481 PolarHBondContact O-N 3.5Å; Q481-Y489 WeakPolarHBondContact CA-O 3.45Å; Q481-F490 HydrophobicContact CB-CD1 4.24Å; Q481-F490 HydrophobicContact CB-CE1 4.36Å
482F89.8Confident88.6Confident72 Ų7289 Ų8932%0.31642%0.416SS..EExtended strand (participates in β ladder)trans-135.9150.517867.4-88.6000110.2P444 R484 Y489P444-F482 HydrophobicContact CB-CE1 3.57Å; P444-F482 HydrophobicContact CB-CZ 3.38Å; P444-F482 HydrophobicContact CG-CE1 4.41Å; P444-F482 HydrophobicContact CG-CZ 3.87Å; F482-R484 HydrophobicContact CE2-CB 4.43Å; F482-Y489 HydrophobicContact CE2-CD2 4.15Å; F482-Y489 HydrophobicContact CE2-CG 4.05Å; F482-Y489 HydrophobicContact CZ-CG 4.13Å; F482-Y489 PolarHBondContact N-O 2.92Å; F482-Y489 VanDerWaalsContact N-O 3.07Å; F482-Y489 PolarHBondContact O-N 2.91Å
483R90.9Very high87.5Confident197 Ų19789.2 Ų89.274%0.74343%0.425SS*.EExtended strand (participates in β ladder)trans-99.4136.9176.4-87.4-176.4163.5165.1-5.4110.3T487 L488R483-T487 WeakPolarHBondContact CA-O 3.39Å; R483-L488 HydrophobicContact CG-CD1 3.95Å
484R86.7Confident85.7Confident171 Ų17190.8 Ų90.865%0.64544%0.444SS*.EExtended strand (participates in β ladder)trans-140.1124.5170.3-159.2-179.5-171.2172.73.8108.4F482 D486 T487 Y489F482-R484 HydrophobicContact CE2-CB 4.43Å; R484-D486 PolarHBondContact O-N 3.07Å; R484-T487 PolarHBondContact N-O 3.42Å; R484-T487 PolarHBondContact O-N 2.98Å; R484-Y489 HydrophobicContact CB-CD2 3.91Å; R484-Y489 HydrophobicContact CB-CE2 3.72Å
485N82.6Confident83.6Confident147 Ų147100.5 Ų100.579%0.78648%0.479SS*.THydrogen-bonded Turntrans48.956.5-179.2-55.5-6.7000112.4T487N485-T487 PolarHBondContact O-N 2.85Å; N485-T487 PolarHBondContact O-OG1 3.11Å
486D87.6Confident81.2Confident156 Ų156104.8 Ų104.883%0.83449%0.49SS*.THydrogen-bonded Turntrans57.41.3-176.3-69.7-29.3000117.2R484R484-D486 PolarHBondContact O-N 3.07Å
487T89.3Confident78.7Confident53 Ų53105.3 Ų105.333%0.32553%0.534SS..EExtended strand (participates in β ladder)trans-100.8132.1179.1-47.90000109.9R483 R484 N485 Y489R483-T487 WeakPolarHBondContact CA-O 3.39Å; R484-T487 PolarHBondContact N-O 3.42Å; R484-T487 PolarHBondContact O-N 2.98Å; N485-T487 PolarHBondContact O-N 2.85Å; N485-T487 PolarHBondContact O-OG1 3.11Å; T487-Y489 HydrophobicContact CG2-CE2 4.03Å; T487-Y489 VanDerWaalsContact O-CD2 3.25Å; T487-Y489 WeakPolarHBondContact O-CD2 3.25Å; T487-Y489 WeakPolarHBondContact O-CE2 3.48Å
488L90.6Very high78.4Confident68 Ų68109.5 Ų109.536%0.35656%0.556SS.*EExtended strand (participates in β ladder)trans-82.3125.9176.7-167.883.6000109.9R483 F490R483-L488 HydrophobicContact CG-CD1 3.95Å; L488-F490 HydrophobicContact CD2-CE1 3.85Å; L488-F490 HydrophobicContact CD2-CE2 4.12Å; L488-F490 HydrophobicContact CD2-CZ 3.42Å; L488-F490 VanDerWaalsContact CD2-CZ 3.42Å; L488-F490 HydrophobicContact CG-CZ 4.29Å
489Y92.6Very high77.9Confident51 Ų51106.7 Ų106.720%0.255%0.548CS..EExtended strand (participates in β ladder)trans-114.1147.8177.1-68.3-92.3000110.8Q481 F482 R484 T487Q481-Y489 WeakPolarHBondContact CA-O 3.45Å; F482-Y489 HydrophobicContact CE2-CD2 4.15Å; F482-Y489 HydrophobicContact CE2-CG 4.05Å; F482-Y489 HydrophobicContact CZ-CG 4.13Å; F482-Y489 PolarHBondContact N-O 2.92Å; F482-Y489 VanDerWaalsContact N-O 3.07Å; F482-Y489 PolarHBondContact O-N 2.91Å; R484-Y489 HydrophobicContact CB-CD2 3.91Å; R484-Y489 HydrophobicContact CB-CE2 3.72Å; T487-Y489 HydrophobicContact CG2-CE2 4.03Å; T487-Y489 VanDerWaalsContact O-CD2 3.25Å; T487-Y489 WeakPolarHBondContact O-CD2 3.25Å; T487-Y489 WeakPolarHBondContact O-CE2 3.48Å
490F91.5Very high77.4Confident24 Ų24111.8 Ų111.811%0.10557%0.573CS.*EExtended strand (participates in β ladder)trans-115.3137.5175.4-56.5-78.5000109.8L440 P444 L445 C447 L474 P479 E480 Q481 L488L440-F490 HydrophobicContact CD2-CB 3.64Å; L440-F490 VanDerWaalsContact CD2-O 3.24Å; L440-F490 WeakPolarHBondContact CD2-O 3.42Å; P444-F490 CarbonylContact C-O 3.54Å; P444-F490 VanDerWaalsContact CA-O 3.24Å; P444-F490 WeakPolarHBondContact CA-O 3.31Å; L445-F490 PolarHBondContact N-O 3.32Å; L445-F490 PolarHBondContact O-N 3.05Å; C447-F490 HydrophobicContact CB-CE2 4.26Å; L474-F490 HydrophobicContact CD1-CD2 4.49Å; L474-F490 HydrophobicContact CD1-CE2 4.18Å; L474-F490 HydrophobicContact CD1-CZ 4.33Å; L474-F490 HydrophobicContact CD2-CD2 4.45Å; L474-F490 HydrophobicContact CD2-CG 4.26Å; P479-F490 HydrophobicContact CB-CB 4.16Å; P479-F490 HydrophobicContact CG-CB 4.02Å; P479-F490 HydrophobicContact CG-CD1 3.85Å; P479-F490 HydrophobicContact CG-CG 4.27Å; E480-F490 CarbonylContact O-C 3.56Å; E480-F490 WeakPolarHBondContact O-CA 3.43Å; Q481-F490 HydrophobicContact CB-CD1 4.24Å; Q481-F490 HydrophobicContact CB-CE1 4.36Å; L488-F490 HydrophobicContact CD2-CE1 3.85Å; L488-F490 HydrophobicContact CD2-CE2 4.12Å; L488-F490 HydrophobicContact CD2-CZ 3.42Å; L488-F490 VanDerWaalsContact CD2-CZ 3.42Å; L488-F490 HydrophobicContact CG-CZ 4.29Å
491S89Confident76.9Confident10 Ų10111.8 Ų111.87%0.0758%0.576CS.*EExtended strand (participates in β ladder)trans-136.1141-178.2155.60000110P479 E480 A493P479-S491 WeakPolarHBondContact CB-O 3.32Å; E480-S491 WeakPolarHBondContact CB-O 3.08Å; E480-S491 PolarHBondContact N-O 3.28Å; E480-S491 PolarHBondContact O-N 3.08Å; S491-A493 PolarHBondContact OG-N 3.4Å; S491-A493 VanDerWaalsContact OG-N 3.09Å
492M81Confident76.1Confident52 Ų52110.1 Ų110.126%0.25657%0.571SS.*  trans-10810167.1-74.3-67.5-6700112.2L440 E441 P479 G494L440-M492 HydrophobicContact CB-CB 4.05Å; L440-M492 HydrophobicContact CB-CG 3.68Å; L440-M492 HydrophobicContact CD1-CG 4.21Å; L440-M492 PolarHBondContact O-N 3.09Å; L440-M492 VanDerWaalsContact O-N 3.07Å; E441-M492 HydrophobicContact CG-CB 3.92Å; P479-M492 HydrophobicContact CB-CG 4.17Å; P479-M492 HydrophobicContact CB-SD 3.82Å; M492-G494 PolarHBondContact O-N 3.09Å
493A67.7Low75.1Confident81 Ų81112.7 Ų112.767%0.66959%0.588SS**  trans-76.3-4.6-173.900000114.5S491S491-A493 PolarHBondContact OG-N 3.4Å; S491-A493 VanDerWaalsContact OG-N 3.09Å
494G54Low74Confident46 Ų46106.6 Ų106.647%0.47458%0.577SS.*  trans-111.781.2-177.400000113.8M492M492-G494 PolarHBondContact O-N 3.09Å
495R45.8Very low73Confident228 Ų228101.7 Ų101.786%0.8657%0.572SS**  trans-165.729.9154.4-133.6-174-77.3-163.7-1.1115.5
496R39.2Very low72.2Confident258 Ų25897.9 Ų97.997%0.97455%0.554SS**  trans-103.276.1158.8-69.8-172.3-161.9169.26.1107.5
497G38.6Very low70.8Confident148 Ų14892.6 Ų92.6100%1.52653%0.529SS*.  trans-114.90161.300000107.3

Retrieved 497 of 497 residues in 393 ms (Link to these results)