A0A3Q0KPZ9_SCHMA Loading...

Putative wipi-2

AlphaFold DB , UniProt , Accession A0A3Q0KPZ9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 596 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
1M41.3Very low46.2Very low36 Ų3675.6 Ų75.618%0.17738%0.378CS..  0156.30-159.6-173.2-134.600112.5D18 K102 V427M1-D18 WeakPolarHBondContact CA-OD2 3.49Å; M1-D18 HydrophobicContact CB-CB 4.1Å; M1-D18 WeakPolarHBondContact CB-OD1 3.49Å; M1-D18 VanDerWaalsContact CB-OD2 3.23Å; M1-D18 WeakPolarHBondContact CB-OD2 3.25Å; M1-D18 PolarHBondContact N-OD1 3.01Å; M1-D18 PolarHBondContact N-OD2 3.46Å; M1-K102 VanDerWaalsContact O-CE 3.28Å; M1-K102 WeakPolarHBondContact O-CE 3.34Å; M1-K102 PolarHBondContact O-NZ 3.3Å; M1-V427 HydrophobicContact CB-CG1 4.41Å; M1-V427 HydrophobicContact CE-CG1 3.57Å; M1-V427 HydrophobicContact CG-CG1 4.36Å; M1-V427 HydrophobicContact SD-CG1 3.92Å
2N42.4Very low48.2Very low15 Ų1572.4 Ų72.48%0.0836%0.36CS..  trans-110.7126.2-178.7-57.2-33.9000109.7C5 G139 V140 I141 A185N2-C5 PolarHBondContact O-SG 2.96Å; N2-C5 VanDerWaalsContact O-SG 3.38Å; N2-G139 WeakPolarHBondContact CB-O 3.39Å; N2-G139 PolarHBondContact OD1-O 3.01Å; N2-V140 HydrophobicContact CB-CG2 4.43Å; N2-V140 VanDerWaalsContact CG-CA 3.49Å; N2-I141 PolarHBondContact OD1-N 3.05Å; N2-I141 PolarHBondContact OD1-O 2.57Å; N2-A185 PolarHBondContact ND2-O 3.44Å
3V40.7Very low50.8Low13 Ų1372 Ų728%0.07937%0.366CS..G310 helixtrans-81.2-35.2-161.1-168.60000113.2C5 N6 F16 I57 L99 A100V3-C5 PolarHBondContact O-N 2.89Å; V3-N6 PolarHBondContact O-N 3.25Å; V3-F16 HydrophobicContact CG1-CD2 4.44Å; V3-F16 HydrophobicContact CG2-CE2 4.1Å; V3-I57 HydrophobicContact CB-CD1 4.25Å; V3-I57 HydrophobicContact CB-CG1 4.26Å; V3-I57 HydrophobicContact CG1-CD1 4.01Å; V3-I57 HydrophobicContact CG1-CG1 3.61Å; V3-I57 HydrophobicContact CG2-CD1 3.82Å; V3-I57 HydrophobicContact CG2-CG1 3.85Å; V3-I57 HydrophobicContact CG2-CG2 4.28Å; V3-L99 WeakPolarHBondContact CB-O 3.46Å; V3-L99 VanDerWaalsContact CG2-O 3.28Å; V3-L99 WeakPolarHBondContact CG2-O 3.41Å; V3-L99 PolarHBondContact N-O 2.93Å; V3-A100 HydrophobicContact CG2-CB 4.48Å
4A36.2Very low53.7Low33 Ų3367.1 Ų67.127%0.27334%0.341SS..G310 helixtrans-75.619.9-166.300000114.9N6 L99 R137 N138A4-N6 VanDerWaalsContact C-N 3.35Å; A4-L99 HydrophobicContact CB-CB 4.32Å; A4-L99 HydrophobicContact CB-CD2 3.94Å; A4-R137 WeakPolarHBondContact CB-O 3.42Å; A4-N138 PolarHBondContact N-O 2.83Å
5C34.5Very low56.1Low33 Ų3363.6 Ų63.622%0.22332%0.323CS..G310 helixtrans-89.1-0161.968.80000112.9N2 V3 R7 R425N2-C5 PolarHBondContact O-SG 2.96Å; N2-C5 VanDerWaalsContact O-SG 3.38Å; V3-C5 PolarHBondContact O-N 2.89Å; C5-R7 VanDerWaalsContact C-N 3.26Å; C5-R7 PolarHBondContact O-N 3.45Å; C5-R425 PolarHBondContact O-NE 3.17Å; C5-R425 PolarHBondContact O-NH2 3.44Å; C5-R425 PolarHBondContact SG-NE 3.35Å; C5-R425 VanDerWaalsContact SG-NE 3.4Å
6N44.9Very low58.4Low46 Ų4660.1 Ų60.125%0.24631%0.305CS..  trans-69.376.2166.8-82.7-9000112.5V3 A4 L15V3-N6 PolarHBondContact O-N 3.25Å; A4-N6 VanDerWaalsContact C-N 3.35Å; N6-L15 PolarHBondContact ND2-O 2.85Å; N6-L15 PolarHBondContact OD1-O 2.91Å
7R45.5Very low60.5Low227 Ų22756.6 Ų56.686%0.85729%0.287SS*.  trans-76.2126.7145.8-68.9-171.4178.7-168.2-0.5106.8C5 D9C5-R7 VanDerWaalsContact C-N 3.26Å; C5-R7 PolarHBondContact O-N 3.45Å; R7-D9 PolarHBondContact O-N 2.79Å
8H50.5Low62.4Low96 Ų9654.3 Ų54.344%0.44428%0.276SS..  trans-7195.8-171.2-56.6-66.4000111.3D10 Q72H8-D10 PolarHBondContact O-N 2.86Å; H8-Q72 PolarHBondContact CE1-NE2 3.18Å; H8-Q72 PolarHBondContact ND1-NE2 2.83Å
9D49.6Very low64.2Low89 Ų8952.2 Ų52.248%0.47627%0.265SS..  trans-74.996.6158.2-76.4-21.5000107.3R7 N11 F12R7-D9 PolarHBondContact O-N 2.79Å; D9-N11 PolarHBondContact O-N 2.84Å; D9-F12 HydrophobicContact CB-CD2 4.04Å; D9-F12 HydrophobicContact CB-CE2 4.34Å; D9-F12 PolarHBondContact O-N 3.3Å
10D56.2Low65.8Low109 Ų10949.8 Ų49.858%0.58325%0.252SS*.THydrogen-bonded Turntrans-59.9-14.5-172.7-94.1-46.4000115.2H8 F12 K31H8-D10 PolarHBondContact O-N 2.86Å; D10-F12 VanDerWaalsContact C-N 3.29Å; D10-F12 PolarHBondContact O-N 2.84Å; D10-K31 PolarHBondContact O-NZ 2.84Å; D10-K31 IonicContact OD1-NZ 2.71Å; D10-K31 PolarHBondContact OD1-NZ 3.39Å
11N66.5Low67.3Low135 Ų13549.4 Ų49.472%0.72225%0.25SC*.THydrogen-bonded Turntrans-69.2-18.3-178.8-63-22.2000114.3D9D9-N11 PolarHBondContact O-N 2.84Å
12F70.2Confident69.9Low37 Ų3749.8 Ų49.816%0.16225%0.253CS..  trans-101.4138-177.6-64.1-68.5000112.9D9 D10 I14 K31 D445D9-F12 HydrophobicContact CB-CD2 4.04Å; D9-F12 HydrophobicContact CB-CE2 4.34Å; D9-F12 PolarHBondContact O-N 3.3Å; D10-F12 VanDerWaalsContact C-N 3.29Å; D10-F12 PolarHBondContact O-N 2.84Å; F12-I14 VanDerWaalsContact C-N 3.34Å; F12-K31 WeakPolarHBondContact O-CE 3.2Å; F12-D445 HydrophobicContact CE1-CB 4.1Å
13P82.7Confident72.5Confident67 Ų6750.4 Ų50.444%0.43525%0.254SS..SBendtrans-78-19.5176.731.4-34.5000113T30 K31P13-T30 VanDerWaalsContact O-CA 3.32Å; P13-T30 WeakPolarHBondContact O-CA 3.46Å; P13-T30 WeakPolarHBondContact O-CB 3.44Å; P13-K31 PolarHBondContact O-N 2.78Å
14I90.5Very high75.1Confident4 Ų451.4 Ų51.42%0.02126%0.26CS..EExtended strand (participates in β ladder)trans-94.6128.1177.9-59.7-177.5000109F12 F16 V28 G29 L444 L469 L470F12-I14 VanDerWaalsContact C-N 3.34Å; I14-F16 VanDerWaalsContact CG2-O 3.29Å; I14-F16 WeakPolarHBondContact CG2-O 3.32Å; I14-V28 HydrophobicContact CD1-CG1 3.89Å; I14-V28 HydrophobicContact CG1-CG1 4.05Å; I14-V28 HydrophobicContact CG2-CG1 3.81Å; I14-G29 WeakPolarHBondContact CG2-O 3.39Å; I14-L444 HydrophobicContact CB-CD2 4.3Å; I14-L444 HydrophobicContact CG2-CD2 3.61Å; I14-L469 HydrophobicContact CD1-CB 4.45Å; I14-L469 HydrophobicContact CD1-CD1 3.84Å; I14-L470 HydrophobicContact CD1-CD1 4.07Å; I14-L470 HydrophobicContact CG1-CD1 3.76Å
15L90.3Very high77.9Confident14 Ų1449.9 Ų49.97%0.07325%0.247CC..EExtended strand (participates in β ladder)trans-99.4-24.9177.2-60.3177.6000112.2N6 G29 K31 P54 M55 Q72N6-L15 PolarHBondContact ND2-O 2.85Å; N6-L15 PolarHBondContact OD1-O 2.91Å; L15-G29 PolarHBondContact N-O 3Å; L15-K31 HydrophobicContact CD1-CG 4.14Å; L15-K31 HydrophobicContact CD2-CG 3.83Å; L15-K31 HydrophobicContact CG-CG 3.98Å; L15-P54 HydrophobicContact CD1-CB 3.85Å; L15-M55 WeakPolarHBondContact CB-O 3.2Å; L15-Q72 VanDerWaalsContact CD1-OE1 3.31Å
16F92.7Very high80.8Confident7 Ų748.3 Ų48.33%0.03124%0.237CC..EExtended strand (participates in β ladder)trans-149.6141.1-175.2-179.2-92.4000111.6V3 I14 D18 Q27 V28 G29 C56 I57 V58V3-F16 HydrophobicContact CG1-CD2 4.44Å; V3-F16 HydrophobicContact CG2-CE2 4.1Å; I14-F16 VanDerWaalsContact CG2-O 3.29Å; I14-F16 WeakPolarHBondContact CG2-O 3.32Å; F16-D18 HydrophobicContact CE1-CB 3.67Å; F16-D18 HydrophobicContact CE2-CB 4.45Å; F16-D18 HydrophobicContact CZ-CB 3.47Å; F16-D18 VanDerWaalsContact CZ-CB 3.47Å; F16-Q27 HydrophobicContact CE1-CB 4.47Å; F16-V28 WeakPolarHBondContact O-CA 3.31Å; F16-G29 PolarHBondContact N-O 3.49Å; F16-G29 VanDerWaalsContact N-O 3.09Å; F16-G29 PolarHBondContact O-N 3.42Å; F16-C56 WeakPolarHBondContact CB-O 3.36Å; F16-C56 WeakPolarHBondContact CD2-O 3.35Å; F16-I57 HydrophobicContact CE2-CG2 4.46Å; F16-V58 HydrophobicContact CD1-CB 4Å; F16-V58 HydrophobicContact CD1-CG2 4.4Å; F16-V58 HydrophobicContact CE1-CB 4.26Å; F16-V58 WeakPolarHBondContact CE1-O 3.27Å; F16-V58 WeakPolarHBondContact CZ-O 3.35Å
17I93.8Very high83.2Confident1 Ų146.5 Ų46.51%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-149.8117.5171.5-166.2162.8000111.9I26 Q27 V28 V427 A442 L444 L469I17-I26 HydrophobicContact CD1-CG2 4.03Å; I17-I26 HydrophobicContact CG1-CG2 3.74Å; I17-Q27 WeakPolarHBondContact CA-O 3.43Å; I17-V28 HydrophobicContact CD1-CG2 4.18Å; I17-V28 HydrophobicContact CG1-CG2 4.22Å; I17-V427 HydrophobicContact CG1-CG2 4.22Å; I17-V427 HydrophobicContact CG2-CG2 4.45Å; I17-V427 WeakPolarHBondContact O-CG1 3.37Å; I17-A442 HydrophobicContact CD1-CB 3.48Å; I17-A442 VanDerWaalsContact CD1-CB 3.48Å; I17-A442 HydrophobicContact CG1-CB 4.26Å; I17-L444 HydrophobicContact CB-CD2 4.27Å; I17-L444 HydrophobicContact CG2-CD2 3.67Å; I17-L444 HydrophobicContact CG2-CG 4.34Å; I17-L469 HydrophobicContact CD1-CD1 3.42Å; I17-L469 VanDerWaalsContact CD1-CD1 3.42Å
18D95Very high85.6Confident15 Ų1535.7 Ų35.78%0.0819%0.186CC..EExtended strand (participates in β ladder)trans-141.3160.7174.1-156.15.5000110M1 F16 Q27 K102M1-D18 WeakPolarHBondContact CA-OD2 3.49Å; M1-D18 HydrophobicContact CB-CB 4.1Å; M1-D18 WeakPolarHBondContact CB-OD1 3.49Å; M1-D18 VanDerWaalsContact CB-OD2 3.23Å; M1-D18 WeakPolarHBondContact CB-OD2 3.25Å; M1-D18 PolarHBondContact N-OD1 3.01Å; M1-D18 PolarHBondContact N-OD2 3.46Å; F16-D18 HydrophobicContact CE1-CB 3.67Å; F16-D18 HydrophobicContact CE2-CB 4.45Å; F16-D18 HydrophobicContact CZ-CB 3.47Å; F16-D18 VanDerWaalsContact CZ-CB 3.47Å; D18-Q27 PolarHBondContact N-O 3.3Å; D18-Q27 VanDerWaalsContact N-O 3.15Å; D18-Q27 PolarHBondContact O-N 2.76Å; D18-K102 IonicContact OD2-NZ 3.76Å; D18-K102 PolarHBondContact OD2-NZ 3.29Å
19F96.6Very high87.7Confident15 Ų1531.1 Ų31.17%0.06617%0.165CC..EExtended strand (participates in β ladder)trans-84.1157.6168.5-70.5-91.2000110.3Y23 I26 T39 V427 A429 I440F19-Y23 HydrophobicContact CB-CD1 3.74Å; F19-Y23 HydrophobicContact CB-CE1 4.48Å; F19-Y23 HydrophobicContact CD1-CD1 4.39Å; F19-Y23 HydrophobicContact CG-CD1 4.03Å; F19-I26 HydrophobicContact CD1-CG1 3.66Å; F19-I26 HydrophobicContact CE1-CD1 3.87Å; F19-I26 HydrophobicContact CE1-CG1 3.49Å; F19-I26 VanDerWaalsContact CE1-CG1 3.49Å; F19-I26 HydrophobicContact CG-CG1 4.46Å; F19-I26 HydrophobicContact CZ-CD1 4.26Å; F19-I26 HydrophobicContact CZ-CG1 4.16Å; F19-T39 HydrophobicContact CD1-CG2 4.45Å; F19-T39 HydrophobicContact CE1-CG2 4.07Å; F19-V427 HydrophobicContact CD2-CB 3.9Å; F19-V427 HydrophobicContact CD2-CG2 3.74Å; F19-V427 HydrophobicContact CE2-CB 3.81Å; F19-V427 HydrophobicContact CE2-CG2 3.52Å; F19-V427 HydrophobicContact CZ-CG2 4.47Å; F19-A429 HydrophobicContact CD1-CB 4.22Å; F19-A429 HydrophobicContact CD2-CB 3.92Å; F19-A429 HydrophobicContact CE1-CB 3.98Å; F19-A429 HydrophobicContact CE2-CB 3.67Å; F19-A429 HydrophobicContact CG-CB 4.19Å; F19-A429 HydrophobicContact CZ-CB 3.71Å; F19-I440 HydrophobicContact CE1-CB 4.41Å; F19-I440 HydrophobicContact CE1-CG2 4.22Å; F19-I440 HydrophobicContact CZ-CB 4.13Å; F19-I440 HydrophobicContact CZ-CG2 3.96Å
20N96.6Very high89.8Confident3 Ų327.3 Ų27.32%0.01615%0.145CC..  trans-71.8172159.270.3-14.2000111.7D22 Y23 T24 S25 Q27 F62N20-D22 VanDerWaalsContact C-N 3.26Å; N20-D22 PolarHBondContact ND2-OD1 3.13Å; N20-D22 PolarHBondContact O-N 3.4Å; N20-D22 PolarHBondContact OD1-OD1 2.96Å; N20-D22 VanDerWaalsContact OD1-OD1 3.07Å; N20-Y23 PolarHBondContact O-N 3.02Å; N20-Y23 VanDerWaalsContact O-N 3.11Å; N20-Y23 VanDerWaalsContact OD1-C 3.24Å; N20-Y23 VanDerWaalsContact OD1-CA 3.25Å; N20-Y23 WeakPolarHBondContact OD1-CA 3.37Å; N20-Y23 PolarHBondContact OD1-N 2.91Å; N20-Y23 VanDerWaalsContact OD1-N 3.13Å; N20-T24 PolarHBondContact ND2-OG1 3.06Å; N20-T24 PolarHBondContact OD1-N 2.77Å; N20-S25 PolarHBondContact N-O 3.44Å; N20-S25 WeakPolarHBondContact ND2-CB 3.49Å; N20-S25 PolarHBondContact ND2-N 2.84Å; N20-S25 PolarHBondContact OD1-N 2.88Å; N20-S25 PolarHBondContact OD1-O 2.98Å; N20-S25 VanDerWaalsContact OD1-O 3.06Å; N20-Q27 VanDerWaalsContact CA-NE2 3.26Å; N20-F62 PolarHBondContact ND2-O 3.19Å
21Q96.7Very high91.5Very high42 Ų4225.6 Ų25.620%0.19613%0.132CC..THydrogen-bonded Turntrans-61-30.7-170.2-60.979.9-6.700113.6R60 F62 M103 A145Q21-R60 PolarHBondContact NE2-O 3.09Å; Q21-R60 PolarHBondContact OE1-O 2.9Å; Q21-R60 VanDerWaalsContact OE1-O 3.06Å; Q21-F62 HydrophobicContact CB-CD1 3.83Å; Q21-F62 HydrophobicContact CB-CE1 3.56Å; Q21-F62 HydrophobicContact CB-CE2 4.39Å; Q21-F62 HydrophobicContact CB-CG 4.35Å; Q21-F62 HydrophobicContact CB-CZ 3.87Å; Q21-F62 HydrophobicContact CG-CE1 4.32Å; Q21-F62 HydrophobicContact CG-CE2 4.29Å; Q21-F62 HydrophobicContact CG-CZ 4.16Å; Q21-M103 PolarHBondContact NE2-O 3.34Å; Q21-A145 HydrophobicContact CB-CB 4.07Å
22D95.8Very high92.7Very high45 Ų4522.5 Ų22.524%0.24112%0.119CC..THydrogen-bonded Turntrans-1034.7-179.559.818.7000113.5N20 T24 F62 M237N20-D22 VanDerWaalsContact C-N 3.26Å; N20-D22 PolarHBondContact ND2-OD1 3.13Å; N20-D22 PolarHBondContact O-N 3.4Å; N20-D22 PolarHBondContact OD1-OD1 2.96Å; N20-D22 VanDerWaalsContact OD1-OD1 3.07Å; D22-T24 HydrophobicContact CB-CG2 4.28Å; D22-T24 VanDerWaalsContact CG-OG1 3.27Å; D22-T24 PolarHBondContact O-N 2.88Å; D22-T24 VanDerWaalsContact O-N 3.16Å; D22-T24 VanDerWaalsContact OD1-CB 3.29Å; D22-T24 WeakPolarHBondContact OD1-CB 3.25Å; D22-T24 WeakPolarHBondContact OD1-CG2 3.47Å; D22-T24 PolarHBondContact OD1-N 2.92Å; D22-T24 PolarHBondContact OD1-OG1 3.4Å; D22-T24 PolarHBondContact OD2-OG1 3.45Å; D22-F62 HydrophobicContact CB-CD1 4.04Å; D22-M237 HydrophobicContact CB-CE 4.37Å
23Y96.6Very high93.8Very high27 Ų2720.8 Ų20.811%0.10611%0.111CC..SBendtrans58.212.1-173.6-42.3-63.7000115.9F19 N20 S25 T39 S234 F235 M237 A429F19-Y23 HydrophobicContact CB-CD1 3.74Å; F19-Y23 HydrophobicContact CB-CE1 4.48Å; F19-Y23 HydrophobicContact CD1-CD1 4.39Å; F19-Y23 HydrophobicContact CG-CD1 4.03Å; N20-Y23 PolarHBondContact O-N 3.02Å; N20-Y23 VanDerWaalsContact O-N 3.11Å; N20-Y23 VanDerWaalsContact OD1-C 3.24Å; N20-Y23 VanDerWaalsContact OD1-CA 3.25Å; N20-Y23 WeakPolarHBondContact OD1-CA 3.37Å; N20-Y23 PolarHBondContact OD1-N 2.91Å; N20-Y23 VanDerWaalsContact OD1-N 3.13Å; Y23-S25 VanDerWaalsContact C-N 3.26Å; Y23-S25 PolarHBondContact O-N 2.83Å; Y23-T39 PolarHBondContact O-OG1 2.85Å; Y23-S234 WeakPolarHBondContact OH-CB 3.35Å; Y23-F235 WeakPolarHBondContact CE2-O 3.36Å; Y23-F235 VanDerWaalsContact CZ-O 3.26Å; Y23-F235 PolarHBondContact OH-N 2.85Å; Y23-F235 PolarHBondContact OH-O 3.45Å; Y23-M237 HydrophobicContact CD2-CE 3.63Å; Y23-M237 HydrophobicContact CE2-CE 3.62Å; Y23-A429 HydrophobicContact CD1-CB 3.56Å; Y23-A429 HydrophobicContact CD2-CB 4.44Å; Y23-A429 HydrophobicContact CE1-CB 4.03Å; Y23-A429 HydrophobicContact CG-CB 3.8Å
24T96.1Very high94.3Very high35 Ų3517.9 Ų17.922%0.2159%0.091CC..SBendtrans-74.8-11.8177.464.10000113.9N20 D22 T39 V40N20-T24 PolarHBondContact ND2-OG1 3.06Å; N20-T24 PolarHBondContact OD1-N 2.77Å; D22-T24 HydrophobicContact CB-CG2 4.28Å; D22-T24 VanDerWaalsContact CG-OG1 3.27Å; D22-T24 PolarHBondContact O-N 2.88Å; D22-T24 VanDerWaalsContact O-N 3.16Å; D22-T24 VanDerWaalsContact OD1-CB 3.29Å; D22-T24 WeakPolarHBondContact OD1-CB 3.25Å; D22-T24 WeakPolarHBondContact OD1-CG2 3.47Å; D22-T24 PolarHBondContact OD1-N 2.92Å; D22-T24 PolarHBondContact OD1-OG1 3.4Å; D22-T24 PolarHBondContact OD2-OG1 3.45Å; T24-T39 WeakPolarHBondContact CA-OG1 3.47Å; T24-T39 PolarHBondContact O-N 2.8Å; T24-T39 PolarHBondContact O-OG1 3.35Å; T24-T39 VanDerWaalsContact O-OG1 3.1Å; T24-V40 HydrophobicContact CG2-CG2 4.19Å
25S95.3Very high94.5Very high0 Ų018 Ų180%09%0.093CC..EExtended strand (participates in β ladder)trans-146.2139.9-179.7-170.50000112.8N20 Y23 L37 R60N20-S25 PolarHBondContact N-O 3.44Å; N20-S25 WeakPolarHBondContact ND2-CB 3.49Å; N20-S25 PolarHBondContact ND2-N 2.84Å; N20-S25 PolarHBondContact OD1-N 2.88Å; N20-S25 PolarHBondContact OD1-O 2.98Å; N20-S25 VanDerWaalsContact OD1-O 3.06Å; Y23-S25 VanDerWaalsContact C-N 3.26Å; Y23-S25 PolarHBondContact O-N 2.83Å; S25-L37 CarbonylContact C-O 3.55Å; S25-L37 WeakPolarHBondContact CA-O 3.45Å; S25-L37 WeakPolarHBondContact CB-O 3.41Å; S25-L37 PolarHBondContact OG-O 2.96Å; S25-R60 PolarHBondContact OG-NH1 2.89Å
26I95.8Very high94.8Very high0 Ų017.4 Ų17.40%09%0.09CC..EExtended strand (participates in β ladder)trans-97.4133.6168.6-62.4165.5000108.5I17 F19 V28 L37 T39 V44 I440 A442 V448I17-I26 HydrophobicContact CD1-CG2 4.03Å; I17-I26 HydrophobicContact CG1-CG2 3.74Å; F19-I26 HydrophobicContact CD1-CG1 3.66Å; F19-I26 HydrophobicContact CE1-CD1 3.87Å; F19-I26 HydrophobicContact CE1-CG1 3.49Å; F19-I26 VanDerWaalsContact CE1-CG1 3.49Å; F19-I26 HydrophobicContact CG-CG1 4.46Å; F19-I26 HydrophobicContact CZ-CD1 4.26Å; F19-I26 HydrophobicContact CZ-CG1 4.16Å; I26-V28 HydrophobicContact CG2-CG2 3.93Å; I26-L37 HydrophobicContact CB-CB 4.45Å; I26-L37 PolarHBondContact N-O 2.86Å; I26-L37 PolarHBondContact O-N 3.13Å; I26-T39 HydrophobicContact CD1-CG2 3.89Å; I26-T39 HydrophobicContact CG1-CG2 3.78Å; I26-V44 HydrophobicContact CD1-CG1 4.15Å; I26-V44 HydrophobicContact CD1-CG2 4.42Å; I26-I440 HydrophobicContact CD1-CG2 4.09Å; I26-A442 HydrophobicContact CD1-CB 4.22Å; I26-V448 HydrophobicContact CD1-CG2 4.31Å
27Q95.5Very high94.9Very high9 Ų917.2 Ų17.24%0.0429%0.089CC..EExtended strand (participates in β ladder)trans-104.8121.6179.7-59.1156.515.700107.8F16 I17 D18 N20 L36 V58 R60F16-Q27 HydrophobicContact CE1-CB 4.47Å; I17-Q27 WeakPolarHBondContact CA-O 3.43Å; D18-Q27 PolarHBondContact N-O 3.3Å; D18-Q27 VanDerWaalsContact N-O 3.15Å; D18-Q27 PolarHBondContact O-N 2.76Å; N20-Q27 VanDerWaalsContact CA-NE2 3.26Å; Q27-L36 HydrophobicContact CG-CD2 4.31Å; Q27-V58 HydrophobicContact CB-CB 4.3Å; Q27-V58 HydrophobicContact CB-CG1 4.03Å; Q27-V58 PolarHBondContact OE1-O 3.41Å; Q27-R60 VanDerWaalsContact CD-N 3.32Å; Q27-R60 HydrophobicContact CG-CB 3.94Å; Q27-R60 VanDerWaalsContact NE2-N 3.11Å
28V95.1Very high94.9Very high0 Ų018.2 Ų18.20%010%0.096CC..EExtended strand (participates in β ladder)trans-121.9121.1-176.7-178.10000109.6I14 F16 I17 I26 T30 Y34 S35 L37 L469I14-V28 HydrophobicContact CD1-CG1 3.89Å; I14-V28 HydrophobicContact CG1-CG1 4.05Å; I14-V28 HydrophobicContact CG2-CG1 3.81Å; F16-V28 WeakPolarHBondContact O-CA 3.31Å; I17-V28 HydrophobicContact CD1-CG2 4.18Å; I17-V28 HydrophobicContact CG1-CG2 4.22Å; I26-V28 HydrophobicContact CG2-CG2 3.93Å; V28-T30 HydrophobicContact CG1-CG2 3.94Å; V28-Y34 CarbonylContact O-C 3.55Å; V28-Y34 VanDerWaalsContact O-CA 3.23Å; V28-Y34 WeakPolarHBondContact O-CA 3.44Å; V28-Y34 WeakPolarHBondContact O-CB 3.47Å; V28-S35 PolarHBondContact N-O 2.81Å; V28-S35 PolarHBondContact O-N 2.89Å; V28-L37 HydrophobicContact CB-CD1 4.22Å; V28-L37 HydrophobicContact CG2-CD1 3.41Å; V28-L37 VanDerWaalsContact CG2-CD1 3.41Å; V28-L469 HydrophobicContact CG2-CD1 4.29Å; V28-L469 HydrophobicContact CG2-CD2 4.45Å
29G94.5Very high94.9Very high0 Ų018 Ų180%010%0.095CC..EExtended strand (participates in β ladder)trans-99.5134.3168.500000110.3I14 L15 F16 M55I14-G29 WeakPolarHBondContact CG2-O 3.39Å; L15-G29 PolarHBondContact N-O 3Å; F16-G29 PolarHBondContact N-O 3.49Å; F16-G29 VanDerWaalsContact N-O 3.09Å; F16-G29 PolarHBondContact O-N 3.42Å; G29-M55 CarbonylContact C-O 3.5Å; G29-M55 VanDerWaalsContact CA-O 3.26Å; G29-M55 WeakPolarHBondContact CA-O 3.43Å
30T93.5Very high94.7Very high8 Ų821.8 Ų21.85%0.04912%0.12CC..EExtended strand (participates in β ladder)trans-126168.2-176740000111.2P13 V28 T32 G33 P54 M55 L470P13-T30 VanDerWaalsContact O-CA 3.32Å; P13-T30 WeakPolarHBondContact O-CA 3.46Å; P13-T30 WeakPolarHBondContact O-CB 3.44Å; V28-T30 HydrophobicContact CG1-CG2 3.94Å; T30-T32 PolarHBondContact O-N 3.24Å; T30-T32 VanDerWaalsContact O-N 3.08Å; T30-T32 PolarHBondContact OG1-N 3.14Å; T30-T32 VanDerWaalsContact OG1-N 3.15Å; T30-T32 PolarHBondContact OG1-OG1 3.49Å; T30-G33 PolarHBondContact N-O 2.86Å; T30-G33 PolarHBondContact OG1-N 3.34Å; T30-G33 VanDerWaalsContact OG1-N 3.15Å; T30-G33 PolarHBondContact OG1-O 2.87Å; T30-G33 VanDerWaalsContact OG1-O 3.14Å; T30-P54 CarbonylContact O-C 3.58Å; T30-P54 WeakPolarHBondContact O-CA 3.48Å; T30-M55 PolarHBondContact O-N 3.21Å; T30-L470 HydrophobicContact CG2-CD1 3.74Å; T30-L470 HydrophobicContact CG2-CD2 4.33Å
31K91.1Very high94.3Very high74 Ų7423 Ų2332%0.32213%0.132SC..THydrogen-bonded Turntrans-61.5-9.7170.8-69.9-173.3171.3-168.80113.9D10 F12 P13 L15D10-K31 PolarHBondContact O-NZ 2.84Å; D10-K31 IonicContact OD1-NZ 2.71Å; D10-K31 PolarHBondContact OD1-NZ 3.39Å; F12-K31 WeakPolarHBondContact O-CE 3.2Å; P13-K31 PolarHBondContact O-N 2.78Å; L15-K31 HydrophobicContact CD1-CG 4.14Å; L15-K31 HydrophobicContact CD2-CG 3.83Å; L15-K31 HydrophobicContact CG-CG 3.98Å
32T91.7Very high93.7Very high70 Ų7023.1 Ų23.143%0.42913%0.134SC..THydrogen-bonded Turntrans-129.816.7-174.1560000114T30 T51 G52T30-T32 PolarHBondContact O-N 3.24Å; T30-T32 VanDerWaalsContact O-N 3.08Å; T30-T32 PolarHBondContact OG1-N 3.14Å; T30-T32 VanDerWaalsContact OG1-N 3.15Å; T30-T32 PolarHBondContact OG1-OG1 3.49Å; T32-T51 CarbonylContact O-C 3.5Å; T32-T51 VanDerWaalsContact O-CA 3.24Å; T32-T51 WeakPolarHBondContact O-CA 3.45Å; T32-G52 CarbonylContact C-O 3.38Å; T32-G52 VanDerWaalsContact C-O 3.23Å; T32-G52 PolarHBondContact O-N 3.19Å
33G93.4Very high93.3Very high1 Ų125.5 Ų25.51%0.0114%0.144CC..EExtended strand (participates in β ladder)trans134.3-143.5-179.500000113.1T30 S50 D53 M55T30-G33 PolarHBondContact N-O 2.86Å; T30-G33 PolarHBondContact OG1-N 3.34Å; T30-G33 VanDerWaalsContact OG1-N 3.15Å; T30-G33 PolarHBondContact OG1-O 2.87Å; T30-G33 VanDerWaalsContact OG1-O 3.14Å; G33-S50 VanDerWaalsContact CA-O 3.31Å; G33-S50 WeakPolarHBondContact CA-O 3.31Å; G33-D53 WeakPolarHBondContact CA-O 3.43Å; G33-D53 PolarHBondContact N-O 2.85Å; G33-M55 WeakPolarHBondContact O-CB 3.15Å; G33-M55 WeakPolarHBondContact O-CG 3.29Å
34Y94.7Very high93.2Very high5 Ų525 Ų252%0.0214%0.143CC..EExtended strand (participates in β ladder)trans-146.9154.7178.973.1-77.3000113.6V28 L36 F48 S49 S50 M55 V58 V67 L69 I482V28-Y34 CarbonylContact O-C 3.55Å; V28-Y34 VanDerWaalsContact O-CA 3.23Å; V28-Y34 WeakPolarHBondContact O-CA 3.44Å; V28-Y34 WeakPolarHBondContact O-CB 3.47Å; Y34-L36 HydrophobicContact CD2-CD2 4.3Å; Y34-L36 HydrophobicContact CD2-CG 4.37Å; Y34-L36 HydrophobicContact CE2-CD1 4.47Å; Y34-L36 HydrophobicContact CE2-CD2 4.45Å; Y34-L36 HydrophobicContact CE2-CG 4.29Å; Y34-F48 HydrophobicContact CE1-CE1 4.31Å; Y34-F48 AromaticContact CE2-CD1 3.95Å; Y34-F48 HydrophobicContact CE2-CD1 3.95Å; Y34-F48 AromaticContact CE2-CE1 3.65Å; Y34-F48 HydrophobicContact CE2-CE1 3.65Å; Y34-F48 AromaticContact CZ-CE1 3.52Å; Y34-F48 VanDerWaalsContact OH-CE1 3.31Å; Y34-F48 WeakPolarHBondContact OH-CE1 3.43Å; Y34-S49 WeakPolarHBondContact O-CA 3.15Å; Y34-S50 PolarHBondContact N-O 2.94Å; Y34-S50 PolarHBondContact O-N 2.8Å; Y34-M55 HydrophobicContact CD1-CG 4.27Å; Y34-V58 HydrophobicContact CD2-CG1 4.02Å; Y34-V58 HydrophobicContact CG-CG1 4.49Å; Y34-V58 HydrophobicContact CG-CG2 4.47Å; Y34-V67 HydrophobicContact CE2-CG2 4.39Å; Y34-L69 HydrophobicContact CD1-CD1 4.01Å; Y34-L69 HydrophobicContact CD1-CD2 3.75Å; Y34-L69 HydrophobicContact CD2-CD2 3.97Å; Y34-L69 HydrophobicContact CE1-CD1 3.5Å; Y34-L69 VanDerWaalsContact CE1-CD1 3.5Å; Y34-L69 HydrophobicContact CE1-CD2 3.9Å; Y34-L69 HydrophobicContact CE1-CG 4.36Å; Y34-L69 HydrophobicContact CE2-CD2 4.09Å; Y34-L69 HydrophobicContact CG-CD2 3.79Å; Y34-I482 HydrophobicContact CE1-CD1 4.47Å
35S94.6Very high93Very high7 Ų726.7 Ų26.75%0.04915%0.154CC..EExtended strand (participates in β ladder)trans-128.1148.2175.2-65.90000111.6V28 E46 F48V28-S35 PolarHBondContact N-O 2.81Å; V28-S35 PolarHBondContact O-N 2.89Å; S35-E46 WeakPolarHBondContact CB-OE1 3.28Å; S35-E46 PolarHBondContact OG-OE1 2.87Å; S35-F48 CarbonylContact C-O 3.56Å; S35-F48 WeakPolarHBondContact CA-O 3.49Å
36L95.2Very high92.8Very high1 Ų131 Ų311%0.00517%0.174CC..EExtended strand (participates in β ladder)trans-119.8116.3172-52.8174.6000108.5Q27 Y34 T47 F48 V58 R60 V67Q27-L36 HydrophobicContact CG-CD2 4.31Å; Y34-L36 HydrophobicContact CD2-CD2 4.3Å; Y34-L36 HydrophobicContact CD2-CG 4.37Å; Y34-L36 HydrophobicContact CE2-CD1 4.47Å; Y34-L36 HydrophobicContact CE2-CD2 4.45Å; Y34-L36 HydrophobicContact CE2-CG 4.29Å; L36-T47 PolarHBondContact O-N 2.92Å; L36-T47 PolarHBondContact O-OG1 2.85Å; L36-F48 HydrophobicContact CB-CB 4.23Å; L36-F48 HydrophobicContact CD1-CB 4.23Å; L36-F48 HydrophobicContact CD1-CD1 4.16Å; L36-F48 HydrophobicContact CD1-CG 4.43Å; L36-F48 HydrophobicContact CG-CB 4.44Å; L36-F48 HydrophobicContact CG-CD1 4.3Å; L36-F48 PolarHBondContact N-O 2.61Å; L36-F48 PolarHBondContact O-N 3.41Å; L36-V58 HydrophobicContact CD2-CG1 4.23Å; L36-R60 HydrophobicContact CD2-CB 4.49Å; L36-V67 HydrophobicContact CD1-CG1 3.93Å; L36-V67 HydrophobicContact CD2-CG1 4.4Å
37L95.1Very high92.7Very high4 Ų434.6 Ų34.62%0.02120%0.196CC..EExtended strand (participates in β ladder)trans-106.3144.3179.8-54.494.3000110.2S25 I26 V28 V44 T45 E46 L469S25-L37 CarbonylContact C-O 3.55Å; S25-L37 WeakPolarHBondContact CA-O 3.45Å; S25-L37 WeakPolarHBondContact CB-O 3.41Å; S25-L37 PolarHBondContact OG-O 2.96Å; I26-L37 HydrophobicContact CB-CB 4.45Å; I26-L37 PolarHBondContact N-O 2.86Å; I26-L37 PolarHBondContact O-N 3.13Å; V28-L37 HydrophobicContact CB-CD1 4.22Å; V28-L37 HydrophobicContact CG2-CD1 3.41Å; V28-L37 VanDerWaalsContact CG2-CD1 3.41Å; L37-V44 HydrophobicContact CB-CG1 3.69Å; L37-V44 HydrophobicContact CD2-CG1 3.83Å; L37-V44 HydrophobicContact CG-CG1 4.41Å; L37-T45 CarbonylContact C-O 3.53Å; L37-T45 WeakPolarHBondContact CA-O 3.49Å; L37-T45 WeakPolarHBondContact CB-O 3.34Å; L37-E46 HydrophobicContact CD2-CB 4.39Å; L37-E46 HydrophobicContact CG-CB 4.38Å; L37-L469 HydrophobicContact CD1-CD2 4.01Å; L37-L469 HydrophobicContact CD2-CD2 3.54Å; L37-L469 HydrophobicContact CG-CD2 4.38Å
38S95Very high92.5Very high21 Ų2136.3 Ų36.315%0.14720%0.204CC..EExtended strand (participates in β ladder)trans-86140.2170.3177.20000110V40 V44 T45S38-V40 WeakPolarHBondContact OG-CB 3.49Å; S38-V40 PolarHBondContact OG-N 3.02Å; S38-V44 VanDerWaalsContact O-CA 3.26Å; S38-V44 WeakPolarHBondContact O-CA 3.44Å; S38-T45 PolarHBondContact N-O 2.63Å; S38-T45 PolarHBondContact O-N 3.44Å; S38-T45 VanDerWaalsContact O-N 3.12Å
39T94.9Very high92.4Very high10 Ų1039.5 Ų39.56%0.06123%0.226CC..  trans-100.8-2.2166.860.70000112.1F19 Y23 T24 I26 G41 V44 I440F19-T39 HydrophobicContact CD1-CG2 4.45Å; F19-T39 HydrophobicContact CE1-CG2 4.07Å; Y23-T39 PolarHBondContact O-OG1 2.85Å; T24-T39 WeakPolarHBondContact CA-OG1 3.47Å; T24-T39 PolarHBondContact O-N 2.8Å; T24-T39 PolarHBondContact O-OG1 3.35Å; T24-T39 VanDerWaalsContact O-OG1 3.1Å; I26-T39 HydrophobicContact CD1-CG2 3.89Å; I26-T39 HydrophobicContact CG1-CG2 3.78Å; T39-G41 PolarHBondContact O-N 3.26Å; T39-V44 HydrophobicContact CG2-CG2 4.34Å; T39-I440 HydrophobicContact CG2-CD1 3.81Å
40V90.8Very high92.3Very high96 Ų9640.2 Ų40.258%0.58223%0.231SC*.SBendtrans-7692.1-179.2-174.30000109.1T24 S38T24-V40 HydrophobicContact CG2-CG2 4.19Å; S38-V40 WeakPolarHBondContact OG-CB 3.49Å; S38-V40 PolarHBondContact OG-N 3.02Å
41G88.2Confident92.2Very high27 Ų2742.4 Ų42.428%0.27825%0.245SC..SBendtrans152.6-168.3177.300000113.6T39 Q43 Y433T39-G41 PolarHBondContact O-N 3.26Å; G41-Q43 VanDerWaalsContact C-N 3.29Å; G41-Y433 VanDerWaalsContact C-CD2 3.47Å; G41-Y433 VanDerWaalsContact C-CE2 3.47Å; G41-Y433 WeakPolarHBondContact O-CD2 3.42Å
42D85Confident92.1Very high46 Ų4640.3 Ų40.325%0.24624%0.244CC..SBendtrans-76.5-18.8170.7-178.358000112.8Y433 R438 R465D42-Y433 HydrophobicContact CB-CE1 4.35Å; D42-R438 PolarHBondContact O-NH1 2.89Å; D42-R438 IonicContact OD1-CZ 3.52Å; D42-R438 IonicContact OD1-NH1 3.64Å; D42-R438 PolarHBondContact OD1-NH1 3.12Å; D42-R438 IonicContact OD1-NH2 3.18Å; D42-R438 PolarHBondContact OD1-NH2 2.78Å; D42-R465 PolarHBondContact O-NH1 2.94Å; D42-R465 VanDerWaalsContact O-NH1 3.07Å; D42-R465 IonicContact OD1-NH1 2.76Å; D42-R465 IonicContact OD2-CZ 2.86Å; D42-R465 VanDerWaalsContact OD2-CZ 3.31Å; D42-R465 IonicContact OD2-NH1 3.21Å; D42-R465 PolarHBondContact OD2-NH1 2.79Å; D42-R465 IonicContact OD2-NH2 2.72Å; D42-R465 PolarHBondContact OD2-NH2 2.86Å
43Q88.2Confident92Very high95 Ų9539.3 Ų39.344%0.44424%0.236SC..SBendtrans-132.8158.2-173.8-72.7-177.684.500110.5G41G41-Q43 VanDerWaalsContact C-N 3.29Å
44V92.7Very high92Very high15 Ų1540.2 Ų40.29%0.09124%0.242CC..  trans-94.8114.8173.8170.30000107.9I26 L37 S38 T39 I440 V448 I450 Q467I26-V44 HydrophobicContact CD1-CG1 4.15Å; I26-V44 HydrophobicContact CD1-CG2 4.42Å; L37-V44 HydrophobicContact CB-CG1 3.69Å; L37-V44 HydrophobicContact CD2-CG1 3.83Å; L37-V44 HydrophobicContact CG-CG1 4.41Å; S38-V44 VanDerWaalsContact O-CA 3.26Å; S38-V44 WeakPolarHBondContact O-CA 3.44Å; T39-V44 HydrophobicContact CG2-CG2 4.34Å; V44-I440 HydrophobicContact CG2-CD1 4.28Å; V44-I440 HydrophobicContact CG2-CG2 4.48Å; V44-V448 HydrophobicContact CB-CG1 4.38Å; V44-V448 HydrophobicContact CG2-CG1 3.97Å; V44-I450 HydrophobicContact CG2-CD1 4.27Å; V44-Q467 PolarHBondContact O-OE1 2.87Å
45T93.1Very high92Very high71 Ų7140.4 Ų40.444%0.43624%0.243SC..EExtended strand (participates in β ladder)trans-112.2134.8-172.253.50000111.1L37 S38 T47L37-T45 CarbonylContact C-O 3.53Å; L37-T45 WeakPolarHBondContact CA-O 3.49Å; L37-T45 WeakPolarHBondContact CB-O 3.34Å; S38-T45 PolarHBondContact N-O 2.63Å; S38-T45 PolarHBondContact O-N 3.44Å; S38-T45 VanDerWaalsContact O-N 3.12Å; T45-T47 PolarHBondContact O-N 3.33Å
46E91.9Very high92Very high90 Ų9040.5 Ų40.542%0.42124%0.244SC..EExtended strand (participates in β ladder)trans-67.4124.5171.3-170.1175.1-100.700109.6S35 L37 S49S35-E46 WeakPolarHBondContact CB-OE1 3.28Å; S35-E46 PolarHBondContact OG-OE1 2.87Å; L37-E46 HydrophobicContact CD2-CB 4.39Å; L37-E46 HydrophobicContact CG-CB 4.38Å; E46-S49 VanDerWaalsContact CD-CB 3.49Å; E46-S49 VanDerWaalsContact OE2-CB 3.24Å; E46-S49 WeakPolarHBondContact OE2-CB 3.41Å; E46-S49 PolarHBondContact OE2-OG 3.12Å
47T92.4Very high92Very high77 Ų7740.7 Ų40.747%0.47224%0.244SC..EExtended strand (participates in β ladder)trans-105.9-19.9-179.559.60000113.2L36 T45L36-T47 PolarHBondContact O-N 2.92Å; L36-T47 PolarHBondContact O-OG1 2.85Å; T45-T47 PolarHBondContact O-N 3.33Å
48F92.4Very high92Very high44 Ų4440.5 Ų40.519%0.19324%0.244CC..EExtended strand (participates in β ladder)trans-160.4138.3178178.8-89.1000108.7Y34 S35 L36 S83Y34-F48 HydrophobicContact CE1-CE1 4.31Å; Y34-F48 AromaticContact CE2-CD1 3.95Å; Y34-F48 HydrophobicContact CE2-CD1 3.95Å; Y34-F48 AromaticContact CE2-CE1 3.65Å; Y34-F48 HydrophobicContact CE2-CE1 3.65Å; Y34-F48 AromaticContact CZ-CE1 3.52Å; Y34-F48 VanDerWaalsContact OH-CE1 3.31Å; Y34-F48 WeakPolarHBondContact OH-CE1 3.43Å; S35-F48 CarbonylContact C-O 3.56Å; S35-F48 WeakPolarHBondContact CA-O 3.49Å; L36-F48 HydrophobicContact CB-CB 4.23Å; L36-F48 HydrophobicContact CD1-CB 4.23Å; L36-F48 HydrophobicContact CD1-CD1 4.16Å; L36-F48 HydrophobicContact CD1-CG 4.43Å; L36-F48 HydrophobicContact CG-CB 4.44Å; L36-F48 HydrophobicContact CG-CD1 4.3Å; L36-F48 PolarHBondContact N-O 2.61Å; L36-F48 PolarHBondContact O-N 3.41Å; F48-S83 WeakPolarHBondContact CE2-O 3.48Å; F48-S83 WeakPolarHBondContact CZ-O 3.36Å
49S92.3Very high92.1Very high67 Ų6739.9 Ų39.947%0.46924%0.24SC..EExtended strand (participates in β ladder)trans-137.5144.6167.438.60000109.8Y34 E46Y34-S49 WeakPolarHBondContact O-CA 3.15Å; E46-S49 VanDerWaalsContact CD-CB 3.49Å; E46-S49 VanDerWaalsContact OE2-CB 3.24Å; E46-S49 WeakPolarHBondContact OE2-CB 3.41Å; E46-S49 PolarHBondContact OE2-OG 3.12Å
50S91.3Very high92.1Very high16 Ų1639.9 Ų39.911%0.11224%0.239CC..EExtended strand (participates in β ladder)trans-134.7127177.5171.10000108.4G33 Y34G33-S50 VanDerWaalsContact CA-O 3.31Å; G33-S50 WeakPolarHBondContact CA-O 3.31Å; Y34-S50 PolarHBondContact N-O 2.94Å; Y34-S50 PolarHBondContact O-N 2.8Å
51T91.5Very high92.4Very high54 Ų5435.8 Ų35.833%0.33121%0.214SC..EExtended strand (participates in β ladder)trans-94.2143.1176.653.40000111T32 L473T32-T51 CarbonylContact O-C 3.5Å; T32-T51 VanDerWaalsContact O-CA 3.24Å; T32-T51 WeakPolarHBondContact O-CA 3.45Å; T51-L473 HydrophobicContact CG2-CD2 4.26Å
52G88.7Confident92.8Very high30 Ų3036 Ų3631%0.30921%0.207SC..SBendtrans162.4-141.5-177.500000112.5T32T32-G52 CarbonylContact C-O 3.38Å; T32-G52 VanDerWaalsContact C-O 3.23Å; T32-G52 PolarHBondContact O-N 3.19Å
53D91Very high93.2Very high48 Ų4837.7 Ų37.726%0.25722%0.216SC..SBendtrans-57.3151.8179-77.2-38.8000113G33 M55 N73 S483G33-D53 WeakPolarHBondContact CA-O 3.43Å; G33-D53 PolarHBondContact N-O 2.85Å; D53-M55 HydrophobicContact CB-CE 3.6Å; D53-M55 WeakPolarHBondContact O-CE 3.47Å; D53-M55 PolarHBondContact O-N 3.04Å; D53-N73 PolarHBondContact OD1-ND2 3.22Å; D53-N73 VanDerWaalsContact OD1-ND2 3.11Å; D53-S483 VanDerWaalsContact OD2-CB 3.29Å; D53-S483 WeakPolarHBondContact OD2-CB 3.11Å; D53-S483 PolarHBondContact OD2-OG 3.43Å
54P93.9Very high93.5Very high20 Ų2037.9 Ų37.913%0.1321%0.213CC..  trans-63.6118.2174.926.3-35.1000111.4L15 T30 S71 Q72 N73L15-P54 HydrophobicContact CD1-CB 3.85Å; T30-P54 CarbonylContact O-C 3.58Å; T30-P54 WeakPolarHBondContact O-CA 3.48Å; P54-S71 CarbonylContact O-C 3.56Å; P54-S71 VanDerWaalsContact O-CA 3.26Å; P54-S71 WeakPolarHBondContact O-CA 3.09Å; P54-S71 PolarHBondContact O-OG 3.44Å; P54-Q72 HydrophobicContact CB-CB 4.03Å; P54-Q72 HydrophobicContact CG-CB 3.94Å; P54-Q72 PolarHBondContact O-N 2.91Å; P54-N73 WeakPolarHBondContact CG-OD1 3.27Å
55M94.5Very high93.6Very high10 Ų1038 Ų385%0.04921%0.214CC..EExtended strand (participates in β ladder)trans-97.3115.1-177.6-64.1-65.1144.600111.5L15 G29 T30 G33 Y34 D53 V58 L69L15-M55 WeakPolarHBondContact CB-O 3.2Å; G29-M55 CarbonylContact C-O 3.5Å; G29-M55 VanDerWaalsContact CA-O 3.26Å; G29-M55 WeakPolarHBondContact CA-O 3.43Å; T30-M55 PolarHBondContact O-N 3.21Å; G33-M55 WeakPolarHBondContact O-CB 3.15Å; G33-M55 WeakPolarHBondContact O-CG 3.29Å; Y34-M55 HydrophobicContact CD1-CG 4.27Å; D53-M55 HydrophobicContact CB-CE 3.6Å; D53-M55 WeakPolarHBondContact O-CE 3.47Å; D53-M55 PolarHBondContact O-N 3.04Å; M55-V58 HydrophobicContact CB-CG2 3.96Å; M55-L69 HydrophobicContact SD-CB 3.8Å; M55-L69 HydrophobicContact SD-CD1 4.49Å; M55-L69 HydrophobicContact SD-CD2 4.35Å; M55-L69 HydrophobicContact SD-CG 4.44Å
56C93.4Very high93.7Very high9 Ų935.6 Ų35.66%0.06120%0.199CC..EExtended strand (participates in β ladder)trans-99.5-15.7-178.970.60000114F16 V70 Q72F16-C56 WeakPolarHBondContact CB-O 3.36Å; F16-C56 WeakPolarHBondContact CD2-O 3.35Å; C56-V70 PolarHBondContact N-O 2.87Å; C56-V70 PolarHBondContact SG-O 3.41Å; C56-Q72 HydrophobicContact CB-CB 4.26Å
57I95.4Very high94Very high4 Ų431.3 Ų31.32%0.02118%0.179CC..EExtended strand (participates in β ladder)trans-135.4129.7166.3-49.7178.5000107.7V3 F16 L69 V70 I98 V101V3-I57 HydrophobicContact CB-CD1 4.25Å; V3-I57 HydrophobicContact CB-CG1 4.26Å; V3-I57 HydrophobicContact CG1-CD1 4.01Å; V3-I57 HydrophobicContact CG1-CG1 3.61Å; V3-I57 HydrophobicContact CG2-CD1 3.82Å; V3-I57 HydrophobicContact CG2-CG1 3.85Å; V3-I57 HydrophobicContact CG2-CG2 4.28Å; F16-I57 HydrophobicContact CE2-CG2 4.46Å; I57-L69 WeakPolarHBondContact O-CA 3.18Å; I57-V70 HydrophobicContact CB-CB 3.85Å; I57-V70 HydrophobicContact CB-CG2 4.02Å; I57-V70 HydrophobicContact CD1-CB 4.05Å; I57-V70 HydrophobicContact CD1-CG1 4.44Å; I57-V70 HydrophobicContact CD1-CG2 3.98Å; I57-V70 HydrophobicContact CG1-CB 4Å; I57-V70 HydrophobicContact CG1-CG2 4.31Å; I57-V70 PolarHBondContact N-O 3.5Å; I57-V70 PolarHBondContact O-N 2.88Å; I57-I98 HydrophobicContact CD1-CB 4.41Å; I57-I98 HydrophobicContact CD1-CG2 3.84Å; I57-V101 HydrophobicContact CD1-CG2 4.47Å; I57-V101 HydrophobicContact CG2-CB 4.31Å; I57-V101 HydrophobicContact CG2-CG2 4.24Å
58V96.2Very high94.2Very high1 Ų127.7 Ų27.71%0.00616%0.156CC..EExtended strand (participates in β ladder)trans-126.3131.9169.9-176.20000106.8F16 Q27 Y34 L36 M55 T68 L69F16-V58 HydrophobicContact CD1-CB 4Å; F16-V58 HydrophobicContact CD1-CG2 4.4Å; F16-V58 HydrophobicContact CE1-CB 4.26Å; F16-V58 WeakPolarHBondContact CE1-O 3.27Å; F16-V58 WeakPolarHBondContact CZ-O 3.35Å; Q27-V58 HydrophobicContact CB-CB 4.3Å; Q27-V58 HydrophobicContact CB-CG1 4.03Å; Q27-V58 PolarHBondContact OE1-O 3.41Å; Y34-V58 HydrophobicContact CD2-CG1 4.02Å; Y34-V58 HydrophobicContact CG-CG1 4.49Å; Y34-V58 HydrophobicContact CG-CG2 4.47Å; L36-V58 HydrophobicContact CD2-CG1 4.23Å; M55-V58 HydrophobicContact CB-CG2 3.96Å; V58-T68 CarbonylContact C-O 3.23Å; V58-T68 WeakPolarHBondContact CA-O 3.47Å; V58-L69 HydrophobicContact CB-CD2 4.41Å; V58-L69 HydrophobicContact CG1-CD2 3.99Å; V58-L69 HydrophobicContact CG2-CD2 4.12Å
59G95.8Very high94.5Very high7 Ų725.7 Ų25.77%0.07215%0.148CC..EExtended strand (participates in β ladder)trans-131.1138.917400000109.4V67 T68G59-V67 CarbonylContact O-C 3.47Å; G59-V67 WeakPolarHBondContact O-CA 3.2Å; G59-V67 WeakPolarHBondContact O-CB 2.96Å; G59-T68 VanDerWaalsContact CA-OG1 3.27Å; G59-T68 WeakPolarHBondContact CA-OG1 3.32Å; G59-T68 PolarHBondContact N-O 2.99Å; G59-T68 PolarHBondContact N-OG1 2.77Å; G59-T68 PolarHBondContact O-N 3.24Å; G59-T68 PolarHBondContact O-OG1 3.17Å
60R96.2Very high94.7Very high11 Ų1122.6 Ų22.64%0.04213%0.126CC..EExtended strand (participates in β ladder)trans-121.5141.5172.4-169.3-177.1-177.4178.1-6.8109.1Q21 S25 Q27 L36 F62 N63 R64 V67Q21-R60 PolarHBondContact NE2-O 3.09Å; Q21-R60 PolarHBondContact OE1-O 2.9Å; Q21-R60 VanDerWaalsContact OE1-O 3.06Å; S25-R60 PolarHBondContact OG-NH1 2.89Å; Q27-R60 VanDerWaalsContact CD-N 3.32Å; Q27-R60 HydrophobicContact CG-CB 3.94Å; Q27-R60 VanDerWaalsContact NE2-N 3.11Å; L36-R60 HydrophobicContact CD2-CB 4.49Å; R60-F62 WeakPolarHBondContact CD-O 3.13Å; R60-F62 WeakPolarHBondContact CG-O 3.15Å; R60-F62 PolarHBondContact O-N 2.85Å; R60-N63 PolarHBondContact NH2-O 2.93Å; R60-N63 PolarHBondContact NH2-OD1 3.13Å; R60-R64 PolarHBondContact NE-O 3.19Å; R60-R64 PolarHBondContact NH2-O 2.88Å; R60-V67 HydrophobicContact CB-CG1 4.36Å; R60-V67 HydrophobicContact CG-CG1 4.22Å
61L97.1Very high94.9Very high10 Ų1022.3 Ų22.35%0.05212%0.124CC..  trans-84.399173178.166.1000110N63 R64 L66 M103 N104 M121L61-N63 PolarHBondContact O-N 2.79Å; L61-R64 VanDerWaalsContact O-CB 3.26Å; L61-R64 WeakPolarHBondContact O-CB 3.39Å; L61-R64 PolarHBondContact O-N 2.96Å; L61-L66 HydrophobicContact CB-CB 4.23Å; L61-L66 HydrophobicContact CB-CD2 4.23Å; L61-L66 HydrophobicContact CD2-CD2 3.84Å; L61-L66 PolarHBondContact N-O 2.89Å; L61-L66 VanDerWaalsContact N-O 3.13Å; L61-M103 HydrophobicContact CD1-CB 4.21Å; L61-N104 WeakPolarHBondContact CD1-O 3.18Å; L61-M121 HydrophobicContact CD1-CE 4.11Å; L61-M121 HydrophobicContact CD2-CE 3.68Å; L61-M121 HydrophobicContact CG-CE 4.37Å
62F95.9Very high94.9Very high32 Ų3222.4 Ų22.414%0.1412%0.121CC..THydrogen-bonded Turntrans48.4-129.6-175.5-62.5-94.4000110.2N20 Q21 D22 R60 H105 A145N20-F62 PolarHBondContact ND2-O 3.19Å; Q21-F62 HydrophobicContact CB-CD1 3.83Å; Q21-F62 HydrophobicContact CB-CE1 3.56Å; Q21-F62 HydrophobicContact CB-CE2 4.39Å; Q21-F62 HydrophobicContact CB-CG 4.35Å; Q21-F62 HydrophobicContact CB-CZ 3.87Å; Q21-F62 HydrophobicContact CG-CE1 4.32Å; Q21-F62 HydrophobicContact CG-CE2 4.29Å; Q21-F62 HydrophobicContact CG-CZ 4.16Å; D22-F62 HydrophobicContact CB-CD1 4.04Å; R60-F62 WeakPolarHBondContact CD-O 3.13Å; R60-F62 WeakPolarHBondContact CG-O 3.15Å; R60-F62 PolarHBondContact O-N 2.85Å; F62-H105 AromaticContact CD2-CE1 3.42Å; F62-H105 VanDerWaalsContact CD2-CE1 3.42Å; F62-H105 WeakPolarHBondContact CD2-CE1 3.2Å; F62-H105 AromaticContact CD2-NE2 3.38Å; F62-H105 WeakPolarHBondContact CD2-NE2 3.46Å; F62-H105 AromaticContact CE2-CD2 3.61Å; F62-H105 AromaticContact CE2-CE1 3.73Å; F62-H105 AromaticContact CE2-NE2 3.39Å; F62-H105 WeakPolarHBondContact CE2-NE2 3.43Å; F62-A145 HydrophobicContact CE1-CB 4.4Å; F62-A145 HydrophobicContact CZ-CB 4.17Å
63N92.7Very high95.2Very high81 Ų8126.3 Ų26.343%0.43313%0.134SC..THydrogen-bonded Turntrans-94.69.8172.3-159.45.7000113.5R60 L61R60-N63 PolarHBondContact NH2-O 2.93Å; R60-N63 PolarHBondContact NH2-OD1 3.13Å; L61-N63 PolarHBondContact O-N 2.79Å
64R94.9Very high95.3Very high99 Ų9926.2 Ų26.237%0.37413%0.134SC..SBendtrans-68.8167.1176.6-61.8-174173.8-119.95.6111.3R60 L61 L66 V568R60-R64 PolarHBondContact NE-O 3.19Å; R60-R64 PolarHBondContact NH2-O 2.88Å; L61-R64 VanDerWaalsContact O-CB 3.26Å; L61-R64 WeakPolarHBondContact O-CB 3.39Å; L61-R64 PolarHBondContact O-N 2.96Å; R64-L66 VanDerWaalsContact C-N 3.31Å; R64-V568 PolarHBondContact NH1-O 2.76Å
65S94.6Very high95.4Very high17 Ų1728.7 Ų28.712%0.11915%0.145CC..SBendtrans-78.6-11.117640.20000114V67 H82 S83S65-V67 PolarHBondContact O-N 2.71Å; S65-H82 VanDerWaalsContact CB-CE1 3.46Å; S65-H82 WeakPolarHBondContact CB-CE1 3.37Å; S65-H82 WeakPolarHBondContact CB-NE2 3.49Å; S65-H82 CarbonylContact O-C 3.19Å; S65-H82 WeakPolarHBondContact O-CA 3.23Å; S65-H82 PolarHBondContact OG-CD2 3.21Å; S65-H82 PolarHBondContact OG-CE1 3.33Å; S65-H82 PolarHBondContact OG-NE2 3.34Å; S65-S83 PolarHBondContact O-N 3.11Å; S65-S83 PolarHBondContact O-OG 3.2Å
66L96.4Very high95.4Very high21 Ų2133.7 Ų33.711%0.1116%0.163CC..EExtended strand (participates in β ladder)trans-70124.1177-174.571.4000110.5L61 R64 V80 I89 M103 M121 M124L61-L66 HydrophobicContact CB-CB 4.23Å; L61-L66 HydrophobicContact CB-CD2 4.23Å; L61-L66 HydrophobicContact CD2-CD2 3.84Å; L61-L66 PolarHBondContact N-O 2.89Å; L61-L66 VanDerWaalsContact N-O 3.13Å; R64-L66 VanDerWaalsContact C-N 3.31Å; L66-V80 HydrophobicContact CD1-CG1 3.65Å; L66-I89 HydrophobicContact CD1-CD1 3.46Å; L66-I89 VanDerWaalsContact CD1-CD1 3.46Å; L66-M103 HydrophobicContact CD2-SD 4.5Å; L66-M121 HydrophobicContact CD2-CE 3.49Å; L66-M121 VanDerWaalsContact CD2-CE 3.49Å; L66-M124 HydrophobicContact CD1-CE 4.41Å; L66-M124 HydrophobicContact CD2-CE 3.83Å
67V97.2Very high95.6Very high0 Ų037.2 Ų37.20%018%0.175CC..EExtended strand (participates in β ladder)trans-128.2148.1175.8-64.90000112.1Y34 L36 G59 R60 S65 L69 V80 A81Y34-V67 HydrophobicContact CE2-CG2 4.39Å; L36-V67 HydrophobicContact CD1-CG1 3.93Å; L36-V67 HydrophobicContact CD2-CG1 4.4Å; G59-V67 CarbonylContact O-C 3.47Å; G59-V67 WeakPolarHBondContact O-CA 3.2Å; G59-V67 WeakPolarHBondContact O-CB 2.96Å; R60-V67 HydrophobicContact CB-CG1 4.36Å; R60-V67 HydrophobicContact CG-CG1 4.22Å; S65-V67 PolarHBondContact O-N 2.71Å; V67-L69 HydrophobicContact CG2-CG 4.42Å; V67-V80 WeakPolarHBondContact O-CA 3.27Å; V67-A81 HydrophobicContact CG2-CB 4.07Å; V67-A81 WeakPolarHBondContact CG2-O 3.36Å; V67-A81 PolarHBondContact N-O 2.94Å; V67-A81 PolarHBondContact O-N 3.48Å
68T97.5Very high95.7Very high1 Ų137 Ų371%0.00617%0.174CC..EExtended strand (participates in β ladder)trans-110.7133.7168.850.30000109.5V58 G59 L78 L79 V80 V101 M103 L108V58-T68 CarbonylContact C-O 3.23Å; V58-T68 WeakPolarHBondContact CA-O 3.47Å; G59-T68 VanDerWaalsContact CA-OG1 3.27Å; G59-T68 WeakPolarHBondContact CA-OG1 3.32Å; G59-T68 PolarHBondContact N-O 2.99Å; G59-T68 PolarHBondContact N-OG1 2.77Å; G59-T68 PolarHBondContact O-N 3.24Å; G59-T68 PolarHBondContact O-OG1 3.17Å; T68-L78 HydrophobicContact CG2-CD1 4.24Å; T68-L79 CarbonylContact C-O 3.57Å; T68-L79 VanDerWaalsContact CA-O 3.3Å; T68-L79 WeakPolarHBondContact CA-O 3.12Å; T68-V80 HydrophobicContact CG2-CG2 4.38Å; T68-V101 HydrophobicContact CG2-CG1 4.02Å; T68-M103 HydrophobicContact CG2-CE 3.65Å; T68-M103 HydrophobicContact CG2-CG 4.47Å; T68-M103 HydrophobicContact CG2-SD 3.5Å; T68-M103 VanDerWaalsContact CG2-SD 3.5Å; T68-M103 WeakPolarHBondContact OG1-CE 3.18Å; T68-L108 HydrophobicContact CG2-CD1 4.07Å
69L97.3Very high95.7Very high2 Ų237.7 Ų37.71%0.0118%0.177CC..EExtended strand (participates in β ladder)trans-130.4138.6-176.9-56.3170.3000110.1Y34 M55 I57 V58 V67 L79 I482Y34-L69 HydrophobicContact CD1-CD1 4.01Å; Y34-L69 HydrophobicContact CD1-CD2 3.75Å; Y34-L69 HydrophobicContact CD2-CD2 3.97Å; Y34-L69 HydrophobicContact CE1-CD1 3.5Å; Y34-L69 VanDerWaalsContact CE1-CD1 3.5Å; Y34-L69 HydrophobicContact CE1-CD2 3.9Å; Y34-L69 HydrophobicContact CE1-CG 4.36Å; Y34-L69 HydrophobicContact CE2-CD2 4.09Å; Y34-L69 HydrophobicContact CG-CD2 3.79Å; M55-L69 HydrophobicContact SD-CB 3.8Å; M55-L69 HydrophobicContact SD-CD1 4.49Å; M55-L69 HydrophobicContact SD-CD2 4.35Å; M55-L69 HydrophobicContact SD-CG 4.44Å; I57-L69 WeakPolarHBondContact O-CA 3.18Å; V58-L69 HydrophobicContact CB-CD2 4.41Å; V58-L69 HydrophobicContact CG1-CD2 3.99Å; V58-L69 HydrophobicContact CG2-CD2 4.12Å; V67-L69 HydrophobicContact CG2-CG 4.42Å; L69-L79 HydrophobicContact CB-CB 4.23Å; L69-L79 PolarHBondContact N-O 2.85Å; L69-L79 PolarHBondContact O-N 3.45Å; L69-I482 HydrophobicContact CD1-CD1 4.49Å
70V97Very high95.8Very high1 Ų137.3 Ų37.31%0.00617%0.174CC..EExtended strand (participates in β ladder)trans-128.8124.3168.4-176.10000108.6C56 I57 L78 I98 V101C56-V70 PolarHBondContact N-O 2.87Å; C56-V70 PolarHBondContact SG-O 3.41Å; I57-V70 HydrophobicContact CB-CB 3.85Å; I57-V70 HydrophobicContact CB-CG2 4.02Å; I57-V70 HydrophobicContact CD1-CB 4.05Å; I57-V70 HydrophobicContact CD1-CG1 4.44Å; I57-V70 HydrophobicContact CD1-CG2 3.98Å; I57-V70 HydrophobicContact CG1-CB 4Å; I57-V70 HydrophobicContact CG1-CG2 4.31Å; I57-V70 PolarHBondContact N-O 3.5Å; I57-V70 PolarHBondContact O-N 2.88Å; V70-L78 HydrophobicContact CG2-CD1 3.88Å; V70-I98 HydrophobicContact CG1-CD1 4.13Å; V70-I98 HydrophobicContact CG2-CB 4.46Å; V70-I98 HydrophobicContact CG2-CD1 3.77Å; V70-I98 HydrophobicContact CG2-CG2 4.26Å; V70-V101 HydrophobicContact CG2-CG2 4.29Å
71S95.3Very high95.8Very high10 Ų1036.9 Ų36.97%0.0717%0.173CC..EExtended strand (participates in β ladder)trans-83.5144.4-179.1177.10000111.3P54 N73 D74 M75P54-S71 CarbonylContact O-C 3.56Å; P54-S71 VanDerWaalsContact O-CA 3.26Å; P54-S71 WeakPolarHBondContact O-CA 3.09Å; P54-S71 PolarHBondContact O-OG 3.44Å; S71-N73 PolarHBondContact O-N 2.97Å; S71-N73 WeakPolarHBondContact OG-CB 3.39Å; S71-N73 PolarHBondContact OG-N 3.24Å; S71-N73 VanDerWaalsContact OG-N 3.09Å; S71-D74 CarbonylContact O-C 3.54Å; S71-D74 PolarHBondContact O-N 2.89Å; S71-M75 PolarHBondContact O-N 2.8Å
72Q92Very high95.7Very high57 Ų5737.5 Ų37.527%0.26618%0.175SC..THydrogen-bonded Turntrans-63.1-26.4169.4-168-179.9-4.700111.5H8 L15 P54 C56 D74H8-Q72 PolarHBondContact CE1-NE2 3.18Å; H8-Q72 PolarHBondContact ND1-NE2 2.83Å; L15-Q72 VanDerWaalsContact CD1-OE1 3.31Å; P54-Q72 HydrophobicContact CB-CB 4.03Å; P54-Q72 HydrophobicContact CG-CB 3.94Å; P54-Q72 PolarHBondContact O-N 2.91Å; C56-Q72 HydrophobicContact CB-CB 4.26Å; Q72-D74 VanDerWaalsContact C-N 3.31Å; Q72-D74 PolarHBondContact O-N 2.68Å
73N94.3Very high95.5Very high112 Ų11236.1 Ų36.160%0.59917%0.17SC*.THydrogen-bonded Turntrans-70-26.7176.8-63.4-13.2000112.6D53 P54 S71D53-N73 PolarHBondContact OD1-ND2 3.22Å; D53-N73 VanDerWaalsContact OD1-ND2 3.11Å; P54-N73 WeakPolarHBondContact CG-OD1 3.27Å; S71-N73 PolarHBondContact O-N 2.97Å; S71-N73 WeakPolarHBondContact OG-CB 3.39Å; S71-N73 PolarHBondContact OG-N 3.24Å; S71-N73 VanDerWaalsContact OG-N 3.09Å
74D94.3Very high95.5Very high45 Ų4541 Ų4124%0.24118%0.182CC..EExtended strand (participates in β ladder)trans-150.178179.1-171.70.8000110.7S71 Q72 R76 R77 R93S71-D74 CarbonylContact O-C 3.54Å; S71-D74 PolarHBondContact O-N 2.89Å; Q72-D74 VanDerWaalsContact C-N 3.31Å; Q72-D74 PolarHBondContact O-N 2.68Å; D74-R76 PolarHBondContact O-N 2.8Å; D74-R76 PolarHBondContact OD1-N 3.1Å; D74-R77 HydrophobicContact CB-CB 4.24Å; D74-R77 PolarHBondContact O-N 3.2Å; D74-R77 WeakPolarHBondContact OD2-CB 3.49Å; D74-R93 IonicContact OD1-CZ 3.86Å; D74-R93 IonicContact OD1-NH1 3.24Å; D74-R93 PolarHBondContact OD1-NH1 3.34Å; D74-R93 IonicContact OD1-NH2 3.61Å; D74-R93 IonicContact OD2-CZ 3.68Å; D74-R93 IonicContact OD2-NH1 2.68Å; D74-R93 PolarHBondContact OD2-NH1 3.04Å; D74-R93 IonicContact OD2-NH2 3.79Å
75M94.6Very high95.3Very high73 Ų7341 Ų4136%0.3619%0.188SC..EExtended strand (participates in β ladder)trans-66.30.7-178-56.3-170-61.900114.3S71 T97 I98S71-M75 PolarHBondContact O-N 2.8Å; M75-T97 HydrophobicContact CB-CG2 3.82Å; M75-T97 HydrophobicContact CE-CG2 3.85Å; M75-T97 HydrophobicContact SD-CG2 4.31Å; M75-I98 WeakPolarHBondContact O-CB 3.22Å; M75-I98 WeakPolarHBondContact O-CG1 3.47Å; M75-I98 PolarHBondContact O-N 3.2Å
76R96Very high95Very high114 Ų11443 Ų4343%0.4320%0.197SC..EExtended strand (participates in β ladder)trans-101.7-3.5175.7-52.9-166.7-176.3169.29.2112.7D74 Y94 T95 L96D74-R76 PolarHBondContact O-N 2.8Å; D74-R76 PolarHBondContact OD1-N 3.1Å; R76-Y94 PolarHBondContact O-N 3.28Å; R76-T95 VanDerWaalsContact CD-O 3.32Å; R76-T95 WeakPolarHBondContact CD-O 3.47Å; R76-T95 PolarHBondContact NE-O 3.25Å; R76-T95 PolarHBondContact NH1-O 2.97Å; R76-L96 WeakPolarHBondContact CG-O 3.45Å
77R96.4Very high94.9Very high83 Ų8345 Ų4531%0.31321%0.211SC..EExtended strand (participates in β ladder)trans-108.6114.8-178.2-168.6178.3-170-1734.2110.9D74 L79 H91 Y92D74-R77 HydrophobicContact CB-CB 4.24Å; D74-R77 PolarHBondContact O-N 3.2Å; D74-R77 WeakPolarHBondContact OD2-CB 3.49Å; R77-L79 HydrophobicContact CG-CD2 3.99Å; R77-H91 PolarHBondContact NE-CD2 2.9Å; R77-H91 VanDerWaalsContact NE-CD2 3.34Å; R77-H91 PolarHBondContact NH2-CD2 3.19Å; R77-H91 VanDerWaalsContact NH2-CD2 3.33Å; R77-H91 PolarHBondContact NH2-NE2 2.85Å; R77-Y92 WeakPolarHBondContact CA-O 3.48Å
78L97.5Very high94.8Very high0 Ų048.1 Ų48.10%023%0.227CC..EExtended strand (participates in β ladder)trans-89.4124.6169.1179.960.2000109.3T68 V70 V80 H91 Y92 Y94 I98 V101 L108 V110T68-L78 HydrophobicContact CG2-CD1 4.24Å; V70-L78 HydrophobicContact CG2-CD1 3.88Å; L78-V80 HydrophobicContact CG-CG2 4.4Å; L78-H91 CarbonylContact O-C 3.34Å; L78-H91 WeakPolarHBondContact O-CA 3.3Å; L78-H91 VanDerWaalsContact O-CB 3.25Å; L78-H91 WeakPolarHBondContact O-CB 3.34Å; L78-Y92 HydrophobicContact CB-CD2 4.5Å; L78-Y92 HydrophobicContact CD2-CD2 4.18Å; L78-Y92 HydrophobicContact CG-CD2 4.47Å; L78-Y92 PolarHBondContact N-O 2.92Å; L78-Y92 PolarHBondContact O-N 2.85Å; L78-Y94 HydrophobicContact CB-CE2 3.98Å; L78-Y94 HydrophobicContact CD2-CE2 4.47Å; L78-I98 HydrophobicContact CB-CD1 3.88Å; L78-V101 HydrophobicContact CD1-CG1 4.35Å; L78-V101 HydrophobicContact CD1-CG2 3.97Å; L78-L108 HydrophobicContact CD2-CD1 4.37Å; L78-L108 HydrophobicContact CD2-CD2 4.18Å; L78-V110 HydrophobicContact CD2-CG2 3.6Å
79L97.2Very high94.6Very high15 Ų1550.7 Ų50.78%0.07924%0.24CC..EExtended strand (participates in β ladder)trans-102.1134.6169.7-52.7179.2000109.1T68 L69 R77 L88 H91T68-L79 CarbonylContact C-O 3.57Å; T68-L79 VanDerWaalsContact CA-O 3.3Å; T68-L79 WeakPolarHBondContact CA-O 3.12Å; L69-L79 HydrophobicContact CB-CB 4.23Å; L69-L79 PolarHBondContact N-O 2.85Å; L69-L79 PolarHBondContact O-N 3.45Å; R77-L79 HydrophobicContact CG-CD2 3.99Å; L79-L88 HydrophobicContact CB-CD1 3.78Å; L79-L88 HydrophobicContact CD2-CD1 4.1Å; L79-L88 HydrophobicContact CG-CD1 4.42Å; L79-H91 HydrophobicContact CD2-CB 3.75Å
80V97.1Very high94.5Very high0 Ų051.3 Ų51.30%024%0.244CC..EExtended strand (participates in β ladder)trans-115.7119.1172.5-174.80000107.6L66 V67 T68 L78 I89 C90 Y92 L108 M124L66-V80 HydrophobicContact CD1-CG1 3.65Å; V67-V80 WeakPolarHBondContact O-CA 3.27Å; T68-V80 HydrophobicContact CG2-CG2 4.38Å; L78-V80 HydrophobicContact CG-CG2 4.4Å; V80-I89 HydrophobicContact CG1-CD1 4.46Å; V80-I89 WeakPolarHBondContact O-CA 3.36Å; V80-I89 WeakPolarHBondContact O-CB 3.25Å; V80-I89 PolarHBondContact O-N 3.26Å; V80-C90 PolarHBondContact N-O 2.8Å; V80-C90 PolarHBondContact O-N 2.9Å; V80-Y92 HydrophobicContact CG2-CD2 4.46Å; V80-Y92 HydrophobicContact CG2-CE2 4.07Å; V80-L108 HydrophobicContact CG2-CD2 4.36Å; V80-M124 HydrophobicContact CG1-CE 4.14Å; V80-M124 HydrophobicContact CG1-SD 4.34Å
81A95.9Very high94.5Very high2 Ų252.9 Ų52.92%0.01725%0.252CS..EExtended strand (participates in β ladder)trans-137.6162.6-169.600000112.7V67 T87V67-A81 HydrophobicContact CG2-CB 4.07Å; V67-A81 WeakPolarHBondContact CG2-O 3.36Å; V67-A81 PolarHBondContact N-O 2.94Å; V67-A81 PolarHBondContact O-N 3.48Å; A81-T87 CarbonylContact C-O 3.53Å; A81-T87 VanDerWaalsContact CA-O 3.23Å; A81-T87 WeakPolarHBondContact CA-O 3.12Å; A81-T87 VanDerWaalsContact CB-O 3.32Å; A81-T87 WeakPolarHBondContact CB-O 3.35Å
82H95.8Very high94.5Very high23 Ų2352.6 Ų52.611%0.10625%0.249CC..EExtended strand (participates in β ladder)trans-108.799.2174.9-174.1-74.9000110.2S65 R84 I85 N86 T87 I89S65-H82 VanDerWaalsContact CB-CE1 3.46Å; S65-H82 WeakPolarHBondContact CB-CE1 3.37Å; S65-H82 WeakPolarHBondContact CB-NE2 3.49Å; S65-H82 CarbonylContact O-C 3.19Å; S65-H82 WeakPolarHBondContact O-CA 3.23Å; S65-H82 PolarHBondContact OG-CD2 3.21Å; S65-H82 PolarHBondContact OG-CE1 3.33Å; S65-H82 PolarHBondContact OG-NE2 3.34Å; H82-R84 PolarHBondContact O-N 2.87Å; H82-I85 HydrophobicContact CB-CD1 4.05Å; H82-I85 HydrophobicContact CB-CG1 4Å; H82-I85 WeakPolarHBondContact ND1-CD1 3.46Å; H82-I85 VanDerWaalsContact ND1-CG1 3.3Å; H82-I85 WeakPolarHBondContact ND1-CG1 3.47Å; H82-I85 PolarHBondContact ND1-N 3.07Å; H82-I85 PolarHBondContact O-N 2.92Å; H82-N86 PolarHBondContact O-N 3.19Å; H82-T87 PolarHBondContact N-O 3.28Å; H82-I89 HydrophobicContact CB-CD1 4.18Å; H82-I89 HydrophobicContact CB-CG1 4.47Å
83S92.7Very high94.7Very high3 Ų355.6 Ų55.62%0.02126%0.258CS..G310 helixtrans-53.3-52.4-170.259.40000113.3F48 S65 I85 N86F48-S83 WeakPolarHBondContact CE2-O 3.48Å; F48-S83 WeakPolarHBondContact CZ-O 3.36Å; S65-S83 PolarHBondContact O-N 3.11Å; S65-S83 PolarHBondContact O-OG 3.2Å; S83-I85 PolarHBondContact O-N 2.77Å; S83-N86 PolarHBondContact O-N 3.17Å
84R90.7Very high94.7Very high182 Ų18250.6 Ų50.669%0.68723%0.231SC*.G310 helixtrans-58.7-21.7-175.7-67.4-176.7-176.8170.60.5115.8H82H82-R84 PolarHBondContact O-N 2.87Å
85I91.9Very high94.7Very high99 Ų9952.2 Ų52.251%0.50824%0.242SC..G310 helixtrans-118.23.3177.974.9-163.4000112H82 S83 T87H82-I85 HydrophobicContact CB-CD1 4.05Å; H82-I85 HydrophobicContact CB-CG1 4Å; H82-I85 WeakPolarHBondContact ND1-CD1 3.46Å; H82-I85 VanDerWaalsContact ND1-CG1 3.3Å; H82-I85 WeakPolarHBondContact ND1-CG1 3.47Å; H82-I85 PolarHBondContact ND1-N 3.07Å; H82-I85 PolarHBondContact O-N 2.92Å; S83-I85 PolarHBondContact O-N 2.77Å; I85-T87 VanDerWaalsContact C-N 3.3Å; I85-T87 HydrophobicContact CD1-CG2 4.4Å; I85-T87 WeakPolarHBondContact CD1-OG1 3.45Å; I85-T87 HydrophobicContact CG1-CG2 3.93Å; I85-T87 VanDerWaalsContact CG1-OG1 3.25Å; I85-T87 WeakPolarHBondContact CG1-OG1 3.44Å; I85-T87 PolarHBondContact O-N 2.96Å
86N87.7Confident94.6Very high59 Ų5951.1 Ų51.132%0.31624%0.238SC..THydrogen-bonded Turntrans51.337.5179.8-155.337.7000115.4H82 S83 I482H82-N86 PolarHBondContact O-N 3.19Å; S83-N86 PolarHBondContact O-N 3.17Å; N86-I482 VanDerWaalsContact OD1-CD1 3.28Å; N86-I482 WeakPolarHBondContact OD1-CD1 3.43Å; N86-I482 WeakPolarHBondContact OD1-CG1 3.44Å
87T93.8Very high94.5Very high65 Ų6546.8 Ų46.840%0.39922%0.224SC..EExtended strand (participates in β ladder)trans-105.2139.6177.555.90000112.5A81 H82 I85A81-T87 CarbonylContact C-O 3.53Å; A81-T87 VanDerWaalsContact CA-O 3.23Å; A81-T87 WeakPolarHBondContact CA-O 3.12Å; A81-T87 VanDerWaalsContact CB-O 3.32Å; A81-T87 WeakPolarHBondContact CB-O 3.35Å; H82-T87 PolarHBondContact N-O 3.28Å; I85-T87 VanDerWaalsContact C-N 3.3Å; I85-T87 HydrophobicContact CD1-CG2 4.4Å; I85-T87 WeakPolarHBondContact CD1-OG1 3.45Å; I85-T87 HydrophobicContact CG1-CG2 3.93Å; I85-T87 VanDerWaalsContact CG1-OG1 3.25Å; I85-T87 WeakPolarHBondContact CG1-OG1 3.44Å; I85-T87 PolarHBondContact O-N 2.96Å
88L95Very high94.4Very high65 Ų6543.1 Ų43.134%0.3421%0.211SC..EExtended strand (participates in β ladder)trans-76.8126.4164.8-173.870.7000108.9L79 C90 I482L79-L88 HydrophobicContact CB-CD1 3.78Å; L79-L88 HydrophobicContact CD2-CD1 4.1Å; L79-L88 HydrophobicContact CG-CD1 4.42Å; L88-C90 WeakPolarHBondContact CD1-O 3.13Å; L88-I482 HydrophobicContact CB-CG2 4.09Å
89I94.6Very high94.2Very high55 Ų5543.7 Ų43.728%0.28221%0.214SC..EExtended strand (participates in β ladder)trans-87.6-52.9177.8-60.8165000109.6L66 V80 H82 F564L66-I89 HydrophobicContact CD1-CD1 3.46Å; L66-I89 VanDerWaalsContact CD1-CD1 3.46Å; V80-I89 HydrophobicContact CG1-CD1 4.46Å; V80-I89 WeakPolarHBondContact O-CA 3.36Å; V80-I89 WeakPolarHBondContact O-CB 3.25Å; V80-I89 PolarHBondContact O-N 3.26Å; H82-I89 HydrophobicContact CB-CD1 4.18Å; H82-I89 HydrophobicContact CB-CG1 4.47Å; I89-F564 HydrophobicContact CG2-CD2 4.11Å; I89-F564 HydrophobicContact CG2-CE2 3.72Å
90C95.6Very high94.1Very high14 Ų1443 Ų4310%0.09521%0.21CC..EExtended strand (participates in β ladder)trans-156.4171.8176.560.30000110.6V80 L88 Y92V80-C90 PolarHBondContact N-O 2.8Å; V80-C90 PolarHBondContact O-N 2.9Å; L88-C90 WeakPolarHBondContact CD1-O 3.13Å; C90-Y92 PolarHBondContact SG-OH 3.02Å; C90-Y92 VanDerWaalsContact SG-OH 3.33Å
91H96.1Very high94.1Very high35 Ų3543.3 Ų43.316%0.16221%0.212CC..EExtended strand (participates in β ladder)trans-147154.1170.865.8-80000111.4R77 L78 L79 T558R77-H91 PolarHBondContact NE-CD2 2.9Å; R77-H91 VanDerWaalsContact NE-CD2 3.34Å; R77-H91 PolarHBondContact NH2-CD2 3.19Å; R77-H91 VanDerWaalsContact NH2-CD2 3.33Å; R77-H91 PolarHBondContact NH2-NE2 2.85Å; L78-H91 CarbonylContact O-C 3.34Å; L78-H91 WeakPolarHBondContact O-CA 3.3Å; L78-H91 VanDerWaalsContact O-CB 3.25Å; L78-H91 WeakPolarHBondContact O-CB 3.34Å; L79-H91 HydrophobicContact CD2-CB 3.75Å; H91-T558 PolarHBondContact CE1-OG1 2.71Å; H91-T558 PolarHBondContact NE2-OG1 3.07Å
92Y96.2Very high94.2Very high3 Ų345.2 Ų45.21%0.01222%0.22CC..EExtended strand (participates in β ladder)trans-123.7142178.7-56.5-85.3000109.3R77 L78 V80 C90 M124 V555 T557R77-Y92 WeakPolarHBondContact CA-O 3.48Å; L78-Y92 HydrophobicContact CB-CD2 4.5Å; L78-Y92 HydrophobicContact CD2-CD2 4.18Å; L78-Y92 HydrophobicContact CG-CD2 4.47Å; L78-Y92 PolarHBondContact N-O 2.92Å; L78-Y92 PolarHBondContact O-N 2.85Å; V80-Y92 HydrophobicContact CG2-CD2 4.46Å; V80-Y92 HydrophobicContact CG2-CE2 4.07Å; C90-Y92 PolarHBondContact SG-OH 3.02Å; C90-Y92 VanDerWaalsContact SG-OH 3.33Å; Y92-M124 WeakPolarHBondContact OH-CB 3.4Å; Y92-M124 PolarHBondContact OH-O 3.41Å; Y92-V555 HydrophobicContact CD1-CG1 3.77Å; Y92-T557 HydrophobicContact CD1-CG2 4.47Å; Y92-T557 HydrophobicContact CE1-CG2 3.82Å; Y92-T557 WeakPolarHBondContact CE1-OG1 3.45Å
93R96.2Very high94.2Very high121 Ų12144.5 Ų44.546%0.45722%0.217SC..EExtended strand (participates in β ladder)trans-113.2119.8168.3-174.6170.6-162.2720.7109.4D74D74-R93 IonicContact OD1-CZ 3.86Å; D74-R93 IonicContact OD1-NH1 3.24Å; D74-R93 PolarHBondContact OD1-NH1 3.34Å; D74-R93 IonicContact OD1-NH2 3.61Å; D74-R93 IonicContact OD2-CZ 3.68Å; D74-R93 IonicContact OD2-NH1 2.68Å; D74-R93 PolarHBondContact OD2-NH1 3.04Å; D74-R93 IonicContact OD2-NH2 3.79Å
94Y94.5Very high94.4Very high6 Ų644.3 Ų44.32%0.02422%0.216CC..  trans-93.3160.9174.6-62.1-87.9000110.7R76 L78 I98 V110 V112 F117 H119 V555R76-Y94 PolarHBondContact O-N 3.28Å; L78-Y94 HydrophobicContact CB-CE2 3.98Å; L78-Y94 HydrophobicContact CD2-CE2 4.47Å; Y94-I98 HydrophobicContact CD2-CD1 3.83Å; Y94-I98 HydrophobicContact CD2-CG1 3.84Å; Y94-I98 HydrophobicContact CE2-CD1 4.18Å; Y94-I98 HydrophobicContact CE2-CG1 4.41Å; Y94-I98 HydrophobicContact CG-CG1 4.47Å; Y94-V110 HydrophobicContact CD2-CG1 4.41Å; Y94-V110 HydrophobicContact CE1-CB 4.4Å; Y94-V110 HydrophobicContact CE1-CG1 4.22Å; Y94-V110 HydrophobicContact CE2-CG1 3.86Å; Y94-V110 WeakPolarHBondContact OH-CG2 3.42Å; Y94-V112 HydrophobicContact CD1-CG1 4.15Å; Y94-V112 HydrophobicContact CG-CG1 4.09Å; Y94-F117 AromaticContact CD1-CD2 3.88Å; Y94-F117 HydrophobicContact CD1-CD2 3.88Å; Y94-F117 AromaticContact CD1-CE2 3.95Å; Y94-F117 HydrophobicContact CD1-CE2 3.95Å; Y94-F117 HydrophobicContact CD1-CG 4.22Å; Y94-F117 HydrophobicContact CD1-CZ 4.33Å; Y94-F117 HydrophobicContact CE1-CB 3.98Å; Y94-F117 HydrophobicContact CE1-CD1 4.18Å; Y94-F117 AromaticContact CE1-CD2 3.77Å; Y94-F117 HydrophobicContact CE1-CD2 3.77Å; Y94-F117 HydrophobicContact CE1-CE2 4.28Å; Y94-F117 AromaticContact CE1-CG 3.72Å; Y94-F117 HydrophobicContact CE1-CG 3.72Å; Y94-H119 PolarHBondContact OH-CE1 2.8Å; Y94-H119 PolarHBondContact OH-NE2 3.41Å; Y94-V555 HydrophobicContact CD1-CG2 4.41Å; Y94-V555 HydrophobicContact CE1-CG2 4.21Å
95T92.4Very high94.7Very high79 Ų7938 Ų3849%0.48519%0.194SC..SBendtrans-70.3-41.317646.20000111.9R76R76-T95 VanDerWaalsContact CD-O 3.32Å; R76-T95 WeakPolarHBondContact CD-O 3.47Å; R76-T95 PolarHBondContact NE-O 3.25Å; R76-T95 PolarHBondContact NH1-O 2.97Å
96L92.8Very high94.9Very high50 Ų5034.8 Ų34.826%0.26218%0.177SC..SBendtrans-113174.1-178.4-58.2-170.6000112.6R76 V112 E113 D114R76-L96 WeakPolarHBondContact CG-O 3.45Å; L96-V112 HydrophobicContact CB-CB 4.37Å; L96-E113 HydrophobicContact CB-CB 4.38Å; L96-E113 HydrophobicContact CD1-CB 3.82Å; L96-D114 HydrophobicContact CD1-CB 3.61Å; L96-D114 VanDerWaalsContact CD1-CG 3.4Å; L96-D114 WeakPolarHBondContact CD1-OD1 3.35Å
97T93.7Very high95.4Very high24 Ų2433 Ų3315%0.14717%0.166CC..  trans-60.9134.2178.5-43.80000111.4M75 L99 V112 E113M75-T97 HydrophobicContact CB-CG2 3.82Å; M75-T97 HydrophobicContact CE-CG2 3.85Å; M75-T97 HydrophobicContact SD-CG2 4.31Å; T97-L99 HydrophobicContact CG2-CD2 4.01Å; T97-L99 PolarHBondContact O-N 3.03Å; T97-V112 VanDerWaalsContact O-CA 3.27Å; T97-V112 WeakPolarHBondContact O-CA 3.25Å; T97-V112 WeakPolarHBondContact O-CB 3.14Å; T97-E113 WeakPolarHBondContact CB-OE1 3.11Å; T97-E113 PolarHBondContact OG1-OE1 3.45Å
98I95.5Very high95.6Very high6 Ų630 Ų303%0.03115%0.147CC..EExtended strand (participates in β ladder)trans-76118.5170.5-58.6162.7000108.6I57 V70 M75 L78 Y94 V101 V110 V112I57-I98 HydrophobicContact CD1-CB 4.41Å; I57-I98 HydrophobicContact CD1-CG2 3.84Å; V70-I98 HydrophobicContact CG1-CD1 4.13Å; V70-I98 HydrophobicContact CG2-CB 4.46Å; V70-I98 HydrophobicContact CG2-CD1 3.77Å; V70-I98 HydrophobicContact CG2-CG2 4.26Å; M75-I98 WeakPolarHBondContact O-CB 3.22Å; M75-I98 WeakPolarHBondContact O-CG1 3.47Å; M75-I98 PolarHBondContact O-N 3.2Å; L78-I98 HydrophobicContact CB-CD1 3.88Å; Y94-I98 HydrophobicContact CD2-CD1 3.83Å; Y94-I98 HydrophobicContact CD2-CG1 3.84Å; Y94-I98 HydrophobicContact CE2-CD1 4.18Å; Y94-I98 HydrophobicContact CE2-CG1 4.41Å; Y94-I98 HydrophobicContact CG-CG1 4.47Å; I98-V101 HydrophobicContact CG2-CG2 3.66Å; I98-V110 HydrophobicContact CG1-CG1 4.15Å; I98-V110 HydrophobicContact CG2-CG1 3.77Å; I98-V112 HydrophobicContact CG1-CG1 4.4Å
99L93.5Very high95.7Very high11 Ų1127 Ų276%0.05813%0.131CC..EExtended strand (participates in β ladder)trans-101.6-19.4-177.5-53.8-173.3000113.7V3 A4 T97 C111 E113 N136V3-L99 WeakPolarHBondContact CB-O 3.46Å; V3-L99 VanDerWaalsContact CG2-O 3.28Å; V3-L99 WeakPolarHBondContact CG2-O 3.41Å; V3-L99 PolarHBondContact N-O 2.93Å; A4-L99 HydrophobicContact CB-CB 4.32Å; A4-L99 HydrophobicContact CB-CD2 3.94Å; T97-L99 HydrophobicContact CG2-CD2 4.01Å; T97-L99 PolarHBondContact O-N 3.03Å; L99-C111 PolarHBondContact N-O 3.07Å; L99-E113 HydrophobicContact CD1-CB 4.36Å; L99-E113 HydrophobicContact CD1-CG 3.76Å; L99-E113 HydrophobicContact CD2-CG 3.97Å; L99-E113 HydrophobicContact CG-CG 4.07Å; L99-N136 WeakPolarHBondContact CD1-O 3.48Å
100A95.2Very high95.8Very high1 Ų124.3 Ų24.31%0.00812%0.118CC..EExtended strand (participates in β ladder)trans-162.5148.6169.900000111.5V3 C111 I141V3-A100 HydrophobicContact CG2-CB 4.48Å; A100-C111 HydrophobicContact CB-CB 4.03Å; A100-C111 PolarHBondContact N-O 3.27Å; A100-C111 PolarHBondContact O-N 3.21Å; A100-I141 HydrophobicContact CB-CG2 3.52Å
101V97.2Very high95.8Very high7 Ų723.8 Ų23.84%0.04211%0.114CC..EExtended strand (participates in β ladder)trans-125.2131.2168.9-174.80000107.9I57 T68 V70 L78 I98 L108 V109I57-V101 HydrophobicContact CD1-CG2 4.47Å; I57-V101 HydrophobicContact CG2-CB 4.31Å; I57-V101 HydrophobicContact CG2-CG2 4.24Å; T68-V101 HydrophobicContact CG2-CG1 4.02Å; V70-V101 HydrophobicContact CG2-CG2 4.29Å; L78-V101 HydrophobicContact CD1-CG1 4.35Å; L78-V101 HydrophobicContact CD1-CG2 3.97Å; I98-V101 HydrophobicContact CG2-CG2 3.66Å; V101-L108 HydrophobicContact CG1-CD1 3.58Å; V101-V109 WeakPolarHBondContact CA-O 3.23Å
102K97.2Very high95.7Very high41 Ų4122.1 Ų22.118%0.17811%0.106CC..EExtended strand (participates in β ladder)trans-135.7148.3174.8-62.4-63.4167.1-145.30110.2M1 D18 V109 I141 L143M1-K102 VanDerWaalsContact O-CE 3.28Å; M1-K102 WeakPolarHBondContact O-CE 3.34Å; M1-K102 PolarHBondContact O-NZ 3.3Å; D18-K102 IonicContact OD2-NZ 3.76Å; D18-K102 PolarHBondContact OD2-NZ 3.29Å; K102-V109 PolarHBondContact N-O 3.45Å; K102-V109 PolarHBondContact O-N 3.15Å; K102-I141 HydrophobicContact CG-CG2 4.16Å; K102-L143 HydrophobicContact CB-CB 3.78Å; K102-L143 HydrophobicContact CB-CD2 4.18Å
103M96.5Very high95.2Very high8 Ų825.9 Ų25.94%0.03912%0.124CC..EExtended strand (participates in β ladder)trans-139.9148.5-178.2-67.2179-75.600110.5Q21 L61 L66 T68 R107 L108 M121Q21-M103 PolarHBondContact NE2-O 3.34Å; L61-M103 HydrophobicContact CD1-CB 4.21Å; L66-M103 HydrophobicContact CD2-SD 4.5Å; T68-M103 HydrophobicContact CG2-CE 3.65Å; T68-M103 HydrophobicContact CG2-CG 4.47Å; T68-M103 HydrophobicContact CG2-SD 3.5Å; T68-M103 VanDerWaalsContact CG2-SD 3.5Å; T68-M103 WeakPolarHBondContact OG1-CE 3.18Å; M103-R107 WeakPolarHBondContact CA-O 3.48Å; M103-L108 HydrophobicContact CG-CB 4.25Å; M103-L108 HydrophobicContact CG-CD1 3.65Å; M103-L108 HydrophobicContact SD-CD1 4.29Å; M103-M121 HydrophobicContact CB-CE 4.3Å; M103-M121 HydrophobicContact CB-SD 4.36Å; M103-M121 HydrophobicContact CG-CE 4.29Å; M103-M121 HydrophobicContact CG-SD 4.15Å; M103-M121 HydrophobicContact SD-CE 4Å; M103-M121 HydrophobicContact SD-SD 4.41Å
104N96.7Very high94.6Very high0 Ų023.5 Ų23.50%012%0.12CC..  trans-132.2-162.9157.164.924000108.5L61 Q106 R107 M121 L143 S144 C150L61-N104 WeakPolarHBondContact CD1-O 3.18Å; N104-Q106 VanDerWaalsContact C-N 3.27Å; N104-Q106 PolarHBondContact O-N 2.88Å; N104-Q106 WeakPolarHBondContact OD1-CA 3.45Å; N104-Q106 PolarHBondContact OD1-N 2.87Å; N104-R107 PolarHBondContact N-O 2.83Å; N104-R107 PolarHBondContact OD1-N 3.35Å; N104-M121 WeakPolarHBondContact O-CG 3.37Å; N104-L143 HydrophobicContact CB-CD2 4.4Å; N104-S144 WeakPolarHBondContact CB-O 3.23Å; N104-S144 PolarHBondContact ND2-O 3.43Å; N104-C150 PolarHBondContact ND2-SG 2.95Å
105H95.7Very high94.5Very high48 Ų4823.2 Ų23.222%0.22212%0.119CC..SBendtrans-75.3-12.2179.7-71.5-50.3000114.6F62 M121 E147F62-H105 AromaticContact CD2-CE1 3.42Å; F62-H105 VanDerWaalsContact CD2-CE1 3.42Å; F62-H105 WeakPolarHBondContact CD2-CE1 3.2Å; F62-H105 AromaticContact CD2-NE2 3.38Å; F62-H105 WeakPolarHBondContact CD2-NE2 3.46Å; F62-H105 AromaticContact CE2-CD2 3.61Å; F62-H105 AromaticContact CE2-CE1 3.73Å; F62-H105 AromaticContact CE2-NE2 3.39Å; F62-H105 WeakPolarHBondContact CE2-NE2 3.43Å; H105-M121 WeakPolarHBondContact O-CB 3.28Å; H105-E147 VanDerWaalsContact CB-CD 3.44Å; H105-E147 HydrophobicContact CB-CG 3.89Å; H105-E147 VanDerWaalsContact CB-OE1 3.23Å; H105-E147 WeakPolarHBondContact CB-OE1 3.49Å; H105-E147 IonicContact CD2-OE1 3.87Å; H105-E147 PolarHBondContact CD2-OE1 2.87Å; H105-E147 IonicContact CG-OE1 2.82Å
106Q96.9Very high94.7Very high32 Ų3219.6 Ų19.615%0.1510%0.097CC..SBendtrans-108.6-37.4-175.7-64.9-68.2-23.800113N104 M121 E147 L169N104-Q106 VanDerWaalsContact C-N 3.27Å; N104-Q106 PolarHBondContact O-N 2.88Å; N104-Q106 WeakPolarHBondContact OD1-CA 3.45Å; N104-Q106 PolarHBondContact OD1-N 2.87Å; Q106-M121 VanDerWaalsContact C-CG 3.46Å; Q106-M121 PolarHBondContact O-N 3.42Å; Q106-E147 HydrophobicContact CG-CB 4.08Å; Q106-E147 HydrophobicContact CG-CG 4.32Å; Q106-E147 PolarHBondContact NE2-OE2 2.87Å; Q106-L169 HydrophobicContact CB-CD2 4.24Å; Q106-L169 HydrophobicContact CG-CD2 4.4Å
107R97.7Very high94.9Very high23 Ų2317.6 Ų17.69%0.0879%0.086CC..EExtended strand (participates in β ladder)trans-134.9141-172.2-59.4-62-177.6-98.51.5114.4M103 N104 V109 I118 H119 M121 A168M103-R107 WeakPolarHBondContact CA-O 3.48Å; N104-R107 PolarHBondContact N-O 2.83Å; N104-R107 PolarHBondContact OD1-N 3.35Å; R107-V109 HydrophobicContact CB-CG2 4.31Å; R107-I118 HydrophobicContact CB-CG2 4.26Å; R107-I118 HydrophobicContact CG-CG2 4.1Å; R107-H119 VanDerWaalsContact CA-O 3.27Å; R107-H119 WeakPolarHBondContact CA-O 3.41Å; R107-H119 WeakPolarHBondContact CD-O 3.24Å; R107-M121 VanDerWaalsContact C-SD 3.59Å; R107-M121 VanDerWaalsContact N-CG 3.26Å; R107-A168 HydrophobicContact CG-CB 4.02Å; R107-A168 PolarHBondContact NE-O 3.09Å; R107-A168 PolarHBondContact NH2-O 3.31Å
108L97.8Very high95.1Very high0 Ų016.4 Ų16.40%08%0.079CC..EExtended strand (participates in β ladder)trans-105115.9163158.865.1000107.5T68 L78 V80 V101 M103 V110 H119 M121 M124T68-L108 HydrophobicContact CG2-CD1 4.07Å; L78-L108 HydrophobicContact CD2-CD1 4.37Å; L78-L108 HydrophobicContact CD2-CD2 4.18Å; V80-L108 HydrophobicContact CG2-CD2 4.36Å; V101-L108 HydrophobicContact CG1-CD1 3.58Å; M103-L108 HydrophobicContact CG-CB 4.25Å; M103-L108 HydrophobicContact CG-CD1 3.65Å; M103-L108 HydrophobicContact SD-CD1 4.29Å; L108-V110 HydrophobicContact CD1-CG2 4.13Å; L108-V110 HydrophobicContact CG-CG2 4.28Å; L108-H119 HydrophobicContact CB-CB 4.08Å; L108-H119 HydrophobicContact CD2-CB 4.35Å; L108-H119 HydrophobicContact CG-CB 4.28Å; L108-H119 PolarHBondContact N-O 3.48Å; L108-H119 PolarHBondContact O-N 2.83Å; L108-H119 PolarHBondContact O-ND1 3.48Å; L108-M121 HydrophobicContact CB-SD 3.45Å; L108-M121 WeakPolarHBondContact CB-SD 3.49Å; L108-M124 HydrophobicContact CD2-SD 3.95Å
109V97.7Very high95.2Very high2 Ų216.1 Ų16.11%0.0128%0.078CC..EExtended strand (participates in β ladder)trans-110.3129.3-178.4-1790000109.8V101 K102 R107 I116 F117 I118 I141 L143 L152V101-V109 WeakPolarHBondContact CA-O 3.23Å; K102-V109 PolarHBondContact N-O 3.45Å; K102-V109 PolarHBondContact O-N 3.15Å; R107-V109 HydrophobicContact CB-CG2 4.31Å; V109-I116 HydrophobicContact CG1-CG2 3.32Å; V109-F117 WeakPolarHBondContact CA-O 3.47Å; V109-I118 HydrophobicContact CG2-CG1 4.27Å; V109-I118 HydrophobicContact CG2-CG2 4.41Å; V109-I141 HydrophobicContact CG1-CD1 4.09Å; V109-L143 HydrophobicContact CB-CD2 4.39Å; V109-L143 HydrophobicContact CG2-CD1 4.04Å; V109-L143 HydrophobicContact CG2-CD2 3.9Å; V109-L143 HydrophobicContact CG2-CG 4.49Å; V109-L152 HydrophobicContact CG1-CD1 3.91Å; V109-L152 HydrophobicContact CG1-CD2 4.26Å; V109-L152 HydrophobicContact CG2-CD1 4.45Å
110V97Very high95.4Very high0 Ų016.7 Ų16.70%08%0.08CC..EExtended strand (participates in β ladder)trans-122.9113.7-179.6-173.20000108.7L78 Y94 I98 L108 I116 F117L78-V110 HydrophobicContact CD2-CG2 3.6Å; Y94-V110 HydrophobicContact CD2-CG1 4.41Å; Y94-V110 HydrophobicContact CE1-CB 4.4Å; Y94-V110 HydrophobicContact CE1-CG1 4.22Å; Y94-V110 HydrophobicContact CE2-CG1 3.86Å; Y94-V110 WeakPolarHBondContact OH-CG2 3.42Å; I98-V110 HydrophobicContact CG1-CG1 4.15Å; I98-V110 HydrophobicContact CG2-CG1 3.77Å; L108-V110 HydrophobicContact CD1-CG2 4.13Å; L108-V110 HydrophobicContact CG-CG2 4.28Å; V110-I116 WeakPolarHBondContact O-CA 3.47Å; V110-F117 PolarHBondContact N-O 3.35Å; V110-F117 PolarHBondContact O-N 2.79Å
111C95.8Very high95.3Very high2 Ų217 Ų171%0.0148%0.082CC..EExtended strand (participates in β ladder)trans-89.1128.2172.6-168.50000108.9L99 A100 I141L99-C111 PolarHBondContact N-O 3.07Å; A100-C111 HydrophobicContact CB-CB 4.03Å; A100-C111 PolarHBondContact N-O 3.27Å; A100-C111 PolarHBondContact O-N 3.21Å; C111-I141 HydrophobicContact CB-CD1 3.97Å; C111-I141 HydrophobicContact CB-CG2 4.45Å
112V93.4Very high95.2Very high1 Ų124.3 Ų24.31%0.00611%0.109CC..EExtended strand (participates in β ladder)trans-113.4-174.5166.1-62.80000109.4Y94 L96 T97 I98 D114 G115 F117Y94-V112 HydrophobicContact CD1-CG1 4.15Å; Y94-V112 HydrophobicContact CG-CG1 4.09Å; L96-V112 HydrophobicContact CB-CB 4.37Å; T97-V112 VanDerWaalsContact O-CA 3.27Å; T97-V112 WeakPolarHBondContact O-CA 3.25Å; T97-V112 WeakPolarHBondContact O-CB 3.14Å; I98-V112 HydrophobicContact CG1-CG1 4.4Å; V112-D114 VanDerWaalsContact C-N 3.33Å; V112-D114 WeakPolarHBondContact CG2-OD1 3.5Å; V112-D114 PolarHBondContact O-N 3.11Å; V112-G115 VanDerWaalsContact CG2-O 3.28Å; V112-G115 WeakPolarHBondContact CG2-O 3.28Å; V112-G115 PolarHBondContact N-O 3.28Å; V112-F117 HydrophobicContact CG2-CD2 4.15Å; V112-F117 HydrophobicContact CG2-CE2 3.68Å
113E85.9Confident95Very high81 Ų8125 Ų2538%0.37912%0.115SC..SBendtrans-65.7-29.1-179.2-71.3170.3-145.600114.3L96 T97 L99L96-E113 HydrophobicContact CB-CB 4.38Å; L96-E113 HydrophobicContact CD1-CB 3.82Å; T97-E113 WeakPolarHBondContact CB-OE1 3.11Å; T97-E113 PolarHBondContact OG1-OE1 3.45Å; L99-E113 HydrophobicContact CD1-CB 4.36Å; L99-E113 HydrophobicContact CD1-CG 3.76Å; L99-E113 HydrophobicContact CD2-CG 3.97Å; L99-E113 HydrophobicContact CG-CG 4.07Å
114D84.4Confident94.9Very high71 Ų7124.9 Ų24.938%0.3811%0.114SC..SBendtrans-121.29.1-17174.6-34.6000114.9L96 V112L96-D114 HydrophobicContact CD1-CB 3.61Å; L96-D114 VanDerWaalsContact CD1-CG 3.4Å; L96-D114 WeakPolarHBondContact CD1-OD1 3.35Å; V112-D114 VanDerWaalsContact C-N 3.33Å; V112-D114 WeakPolarHBondContact CG2-OD1 3.5Å; V112-D114 PolarHBondContact O-N 3.11Å
115G92.6Very high94.9Very high1 Ų130.8 Ų30.81%0.0114%0.142CC..  trans177.1168.1-173.800000114.7V112 T133V112-G115 VanDerWaalsContact CG2-O 3.28Å; V112-G115 WeakPolarHBondContact CG2-O 3.28Å; V112-G115 PolarHBondContact N-O 3.28Å; G115-T133 VanDerWaalsContact CA-OG1 3.31Å; G115-T133 WeakPolarHBondContact CA-OG1 3.35Å; G115-T133 PolarHBondContact N-OG1 3Å
116I96.7Very high94.9Very high2 Ų231.8 Ų31.81%0.0115%0.148CC..EExtended strand (participates in β ladder)trans-124.6122.5173.8-56.9160.9000109.2V109 V110 K129 V130 T133 I141 L152 Y154V109-I116 HydrophobicContact CG1-CG2 3.32Å; V110-I116 WeakPolarHBondContact O-CA 3.47Å; I116-K129 CarbonylContact O-C 3.53Å; I116-K129 WeakPolarHBondContact O-CA 3.27Å; I116-V130 HydrophobicContact CB-CB 4.19Å; I116-V130 HydrophobicContact CB-CG2 4.22Å; I116-V130 PolarHBondContact O-N 3.37Å; I116-T133 HydrophobicContact CD1-CG2 3.93Å; I116-T133 HydrophobicContact CG1-CG2 4.16Å; I116-I141 HydrophobicContact CD1-CD1 3.76Å; I116-I141 HydrophobicContact CG1-CD1 3.98Å; I116-I141 HydrophobicContact CG2-CD1 3.93Å; I116-L152 HydrophobicContact CG2-CD2 4.05Å; I116-Y154 HydrophobicContact CD1-CD1 4.05Å; I116-Y154 HydrophobicContact CD1-CD2 3.92Å; I116-Y154 HydrophobicContact CD1-CG 3.65Å
117F97Very high94.9Very high8 Ų833.6 Ų33.64%0.03516%0.159CC..EExtended strand (participates in β ladder)trans-102.7127.2-179.2-65.9-99.2000110.4Y94 V109 V110 V112 L126 K129 V555Y94-F117 AromaticContact CD1-CD2 3.88Å; Y94-F117 HydrophobicContact CD1-CD2 3.88Å; Y94-F117 AromaticContact CD1-CE2 3.95Å; Y94-F117 HydrophobicContact CD1-CE2 3.95Å; Y94-F117 HydrophobicContact CD1-CG 4.22Å; Y94-F117 HydrophobicContact CD1-CZ 4.33Å; Y94-F117 HydrophobicContact CE1-CB 3.98Å; Y94-F117 HydrophobicContact CE1-CD1 4.18Å; Y94-F117 AromaticContact CE1-CD2 3.77Å; Y94-F117 HydrophobicContact CE1-CD2 3.77Å; Y94-F117 HydrophobicContact CE1-CE2 4.28Å; Y94-F117 AromaticContact CE1-CG 3.72Å; Y94-F117 HydrophobicContact CE1-CG 3.72Å; V109-F117 WeakPolarHBondContact CA-O 3.47Å; V110-F117 PolarHBondContact N-O 3.35Å; V110-F117 PolarHBondContact O-N 2.79Å; V112-F117 HydrophobicContact CG2-CD2 4.15Å; V112-F117 HydrophobicContact CG2-CE2 3.68Å; F117-L126 HydrophobicContact CB-CD1 3.93Å; F117-L126 HydrophobicContact CD1-CD1 3.87Å; F117-L126 HydrophobicContact CD1-CD2 4.15Å; F117-L126 HydrophobicContact CG-CD1 4.42Å; F117-K129 HydrophobicContact CD1-CB 4.34Å; F117-K129 HydrophobicContact CD1-CG 4.18Å; F117-K129 HydrophobicContact CE1-CB 4.42Å; F117-K129 HydrophobicContact CE1-CD 3.95Å; F117-K129 HydrophobicContact CE1-CG 4.01Å; F117-K129 HydrophobicContact CZ-CD 3.96Å; F117-K129 HydrophobicContact CZ-CG 4.23Å; F117-V555 HydrophobicContact CD1-CG2 3.97Å; F117-V555 HydrophobicContact CE1-CG2 3.8Å
118I97.8Very high94.8Very high0 Ų035.4 Ų35.40%017%0.168CC..EExtended strand (participates in β ladder)trans-113.1118.1-176-55.8178.7000109.2R107 V109 L127 H128 V130 L152 F166 A168 F171R107-I118 HydrophobicContact CB-CG2 4.26Å; R107-I118 HydrophobicContact CG-CG2 4.1Å; V109-I118 HydrophobicContact CG2-CG1 4.27Å; V109-I118 HydrophobicContact CG2-CG2 4.41Å; I118-L127 PolarHBondContact O-N 2.86Å; I118-H128 HydrophobicContact CB-CB 4.46Å; I118-H128 PolarHBondContact N-O 3.41Å; I118-H128 PolarHBondContact O-N 3.34Å; I118-V130 HydrophobicContact CD1-CG2 3.88Å; I118-V130 HydrophobicContact CG1-CG2 4.48Å; I118-L152 HydrophobicContact CD1-CD2 4.1Å; I118-F166 HydrophobicContact CD1-CD1 4.09Å; I118-F166 HydrophobicContact CD1-CE1 3.49Å; I118-F166 VanDerWaalsContact CD1-CE1 3.49Å; I118-F166 HydrophobicContact CD1-CZ 4.34Å; I118-A168 HydrophobicContact CD1-CB 4.25Å; I118-A168 HydrophobicContact CG2-CB 4.41Å; I118-F171 HydrophobicContact CB-CE1 4.46Å; I118-F171 HydrophobicContact CD1-CD1 4.46Å; I118-F171 HydrophobicContact CG2-CE1 3.99Å
119H97.6Very high94.7Very high0 Ų038.9 Ų38.90%018%0.183CC..EExtended strand (participates in β ladder)trans-111.8152.9-179.2-57.171.2000111Y94 R107 L108 Q125Y94-H119 PolarHBondContact OH-CE1 2.8Å; Y94-H119 PolarHBondContact OH-NE2 3.41Å; R107-H119 VanDerWaalsContact CA-O 3.27Å; R107-H119 WeakPolarHBondContact CA-O 3.41Å; R107-H119 WeakPolarHBondContact CD-O 3.24Å; L108-H119 HydrophobicContact CB-CB 4.08Å; L108-H119 HydrophobicContact CD2-CB 4.35Å; L108-H119 HydrophobicContact CG-CB 4.28Å; L108-H119 PolarHBondContact N-O 3.48Å; L108-H119 PolarHBondContact O-N 2.83Å; L108-H119 PolarHBondContact O-ND1 3.48Å; H119-Q125 CarbonylContact C-O 3.46Å; H119-Q125 WeakPolarHBondContact CA-O 3.46Å; H119-Q125 WeakPolarHBondContact CB-O 3.48Å
120N96.5Very high94.6Very high22 Ų2239 Ų3912%0.11818%0.184CC..EExtended strand (participates in β ladder)trans-75.4134.9170.7-175.51.2000110.7R122 D123 M124 Q125 L127N120-R122 VanDerWaalsContact C-N 3.31Å; N120-R122 PolarHBondContact O-N 2.95Å; N120-R122 PolarHBondContact OD1-N 3.11Å; N120-D123 VanDerWaalsContact CB-OD1 3.23Å; N120-D123 WeakPolarHBondContact CB-OD1 3.43Å; N120-D123 PolarHBondContact ND2-OD1 3.04Å; N120-D123 PolarHBondContact ND2-OD2 3.29Å; N120-M124 WeakPolarHBondContact O-CA 3.37Å; N120-M124 PolarHBondContact O-N 3.23Å; N120-Q125 PolarHBondContact N-O 3.03Å; N120-L127 HydrophobicContact CB-CD1 3.81Å; N120-L127 HydrophobicContact CB-CD2 4.08Å; N120-L127 HydrophobicContact CB-CG 3.95Å
121M94.4Very high94Very high9 Ų946 Ų464%0.04422%0.217CC..THydrogen-bonded Turntrans-75.5-15.9176.9-71-66.5-62.700114.8L61 L66 M103 N104 H105 Q106 R107 L108 M124 F564L61-M121 HydrophobicContact CD1-CE 4.11Å; L61-M121 HydrophobicContact CD2-CE 3.68Å; L61-M121 HydrophobicContact CG-CE 4.37Å; L66-M121 HydrophobicContact CD2-CE 3.49Å; L66-M121 VanDerWaalsContact CD2-CE 3.49Å; M103-M121 HydrophobicContact CB-CE 4.3Å; M103-M121 HydrophobicContact CB-SD 4.36Å; M103-M121 HydrophobicContact CG-CE 4.29Å; M103-M121 HydrophobicContact CG-SD 4.15Å; M103-M121 HydrophobicContact SD-CE 4Å; M103-M121 HydrophobicContact SD-SD 4.41Å; N104-M121 WeakPolarHBondContact O-CG 3.37Å; H105-M121 WeakPolarHBondContact O-CB 3.28Å; Q106-M121 VanDerWaalsContact C-CG 3.46Å; Q106-M121 PolarHBondContact O-N 3.42Å; R107-M121 VanDerWaalsContact C-SD 3.59Å; R107-M121 VanDerWaalsContact N-CG 3.26Å; L108-M121 HydrophobicContact CB-SD 3.45Å; L108-M121 WeakPolarHBondContact CB-SD 3.49Å; M121-M124 HydrophobicContact CE-CE 4.03Å; M121-M124 HydrophobicContact SD-CE 4.09Å; M121-F564 WeakPolarHBondContact O-CE1 3.16Å
122R93.6Very high93.4Very high159 Ų15955.2 Ų55.260%0.626%0.259SS*.THydrogen-bonded Turntrans-90.4-26.1-173.4-62.9-175.1-176.8-178.70.8114.9N120 F564N120-R122 VanDerWaalsContact C-N 3.31Å; N120-R122 PolarHBondContact O-N 2.95Å; N120-R122 PolarHBondContact OD1-N 3.11Å; R122-F564 WeakPolarHBondContact O-CD1 3.45Å; R122-F564 WeakPolarHBondContact O-CE1 3.38Å
123D94.4Very high93.2Very high56 Ų5656.1 Ų56.130%0.29927%0.265SS..THydrogen-bonded Turntrans-132.4-4.2179.855.534.1000112.7N120 Q125N120-D123 VanDerWaalsContact CB-OD1 3.23Å; N120-D123 WeakPolarHBondContact CB-OD1 3.43Å; N120-D123 PolarHBondContact ND2-OD1 3.04Å; N120-D123 PolarHBondContact ND2-OD2 3.29Å; D123-Q125 HydrophobicContact CB-CG 4.26Å; D123-Q125 PolarHBondContact O-N 2.94Å; D123-Q125 VanDerWaalsContact OD1-CB 3.31Å; D123-Q125 WeakPolarHBondContact OD1-CB 3.47Å; D123-Q125 WeakPolarHBondContact OD1-CG 3.28Å; D123-Q125 PolarHBondContact OD1-N 3.23Å
124M94.1Very high93.5Very high6 Ų653.3 Ų53.33%0.0325%0.253CS..  trans59.621.7-177.5-60.2-74.8169.800114.1L66 V80 Y92 L108 N120 M121 F564L66-M124 HydrophobicContact CD1-CE 4.41Å; L66-M124 HydrophobicContact CD2-CE 3.83Å; V80-M124 HydrophobicContact CG1-CE 4.14Å; V80-M124 HydrophobicContact CG1-SD 4.34Å; Y92-M124 WeakPolarHBondContact OH-CB 3.4Å; Y92-M124 PolarHBondContact OH-O 3.41Å; L108-M124 HydrophobicContact CD2-SD 3.95Å; N120-M124 WeakPolarHBondContact O-CA 3.37Å; N120-M124 PolarHBondContact O-N 3.23Å; M121-M124 HydrophobicContact CE-CE 4.03Å; M121-M124 HydrophobicContact SD-CE 4.09Å; M124-F564 HydrophobicContact CE-CZ 3.87Å; M124-F564 HydrophobicContact CG-CE2 3.72Å; M124-F564 HydrophobicContact CG-CZ 3.72Å
125Q95.9Very high93.6Very high124 Ų12453.6 Ų53.658%0.57926%0.259SS*.  trans-76.2144.9173.3-63.4-174600111.5H119 N120 D123 L127H119-Q125 CarbonylContact C-O 3.46Å; H119-Q125 WeakPolarHBondContact CA-O 3.46Å; H119-Q125 WeakPolarHBondContact CB-O 3.48Å; N120-Q125 PolarHBondContact N-O 3.03Å; D123-Q125 HydrophobicContact CB-CG 4.26Å; D123-Q125 PolarHBondContact O-N 2.94Å; D123-Q125 VanDerWaalsContact OD1-CB 3.31Å; D123-Q125 WeakPolarHBondContact OD1-CB 3.47Å; D123-Q125 WeakPolarHBondContact OD1-CG 3.28Å; D123-Q125 PolarHBondContact OD1-N 3.23Å; Q125-L127 PolarHBondContact O-N 2.94Å
126L95.7Very high93.4Very high68 Ų6854.3 Ų54.336%0.35626%0.263SS..EExtended strand (participates in β ladder)trans-70.4121.8169.1176.466.3000108.7F117 V555F117-L126 HydrophobicContact CB-CD1 3.93Å; F117-L126 HydrophobicContact CD1-CD1 3.87Å; F117-L126 HydrophobicContact CD1-CD2 4.15Å; F117-L126 HydrophobicContact CG-CD1 4.42Å; L126-V555 HydrophobicContact CD2-CB 4.43Å; L126-V555 HydrophobicContact CD2-CG2 3.96Å
127L96.7Very high92.8Very high71 Ų7163.7 Ų63.737%0.37230%0.298SS..EExtended strand (participates in β ladder)trans-97.1-42179.5-61-179.6000112.2I118 N120 Q125 F171I118-L127 PolarHBondContact O-N 2.86Å; N120-L127 HydrophobicContact CB-CD1 3.81Å; N120-L127 HydrophobicContact CB-CD2 4.08Å; N120-L127 HydrophobicContact CB-CG 3.95Å; Q125-L127 PolarHBondContact O-N 2.94Å; L127-F171 HydrophobicContact CB-CE1 4.15Å; L127-F171 HydrophobicContact CB-CE2 4.45Å; L127-F171 HydrophobicContact CB-CZ 3.62Å; L127-F171 HydrophobicContact CD1-CZ 3.78Å; L127-F171 HydrophobicContact CG-CZ 4.36Å
128H96.5Very high92.2Very high61 Ų6165.9 Ų65.928%0.28231%0.31SS..EExtended strand (participates in β ladder)trans-154.6149.9-171.8-172.375.6000111.6I118 F166 F171I118-H128 HydrophobicContact CB-CB 4.46Å; I118-H128 PolarHBondContact N-O 3.41Å; I118-H128 PolarHBondContact O-N 3.34Å; H128-F166 AromaticContact CD2-CZ 3.65Å; H128-F166 AromaticContact NE2-CZ 3.63Å; H128-F171 HydrophobicContact CB-CD1 3.42Å; H128-F171 VanDerWaalsContact CB-CD1 3.42Å; H128-F171 HydrophobicContact CB-CE1 3.56Å; H128-F171 HydrophobicContact CB-CG 4.05Å; H128-F171 HydrophobicContact CB-CZ 4.27Å; H128-F171 AromaticContact CD2-CD1 3.98Å; H128-F171 AromaticContact CG-CD1 3.68Å
129K95.8Very high91.8Very high72 Ų7265.9 Ų65.931%0.31331%0.31SS..EExtended strand (participates in β ladder)trans-115.7121.3165.9-176-168.4179.1-169.90107I116 F117 E131I116-K129 CarbonylContact O-C 3.53Å; I116-K129 WeakPolarHBondContact O-CA 3.27Å; F117-K129 HydrophobicContact CD1-CB 4.34Å; F117-K129 HydrophobicContact CD1-CG 4.18Å; F117-K129 HydrophobicContact CE1-CB 4.42Å; F117-K129 HydrophobicContact CE1-CD 3.95Å; F117-K129 HydrophobicContact CE1-CG 4.01Å; F117-K129 HydrophobicContact CZ-CD 3.96Å; F117-K129 HydrophobicContact CZ-CG 4.23Å; K129-E131 PolarHBondContact O-N 2.9Å
130V95.2Very high91.6Very high5 Ų566 Ų663%0.0331%0.311CS..EExtended strand (participates in β ladder)trans-70.4115.8170.6-172.60000107.1I116 I118 T133 Y154 F166I116-V130 HydrophobicContact CB-CB 4.19Å; I116-V130 HydrophobicContact CB-CG2 4.22Å; I116-V130 PolarHBondContact O-N 3.37Å; I118-V130 HydrophobicContact CD1-CG2 3.88Å; I118-V130 HydrophobicContact CG1-CG2 4.48Å; V130-T133 HydrophobicContact CB-CG2 4.06Å; V130-T133 HydrophobicContact CG1-CG2 3.74Å; V130-Y154 HydrophobicContact CG1-CE1 4.47Å; V130-F166 HydrophobicContact CG2-CD1 4.47Å; V130-F166 HydrophobicContact CG2-CE1 4.17Å; V130-F166 HydrophobicContact CG2-CE2 4.36Å; V130-F166 HydrophobicContact CG2-CZ 4.09Å
131E84.2Confident91.6Very high148 Ų14865.2 Ų65.269%0.69231%0.307SS*.  trans-85.2169.7178.8-54.3-163145.600111K129 T133K129-E131 PolarHBondContact O-N 2.9Å; E131-T133 PolarHBondContact O-N 3.23Å
132E82.5Confident91.7Very high194 Ų19465.1 Ų65.191%0.90731%0.308SS*.SBendtrans56.516.6175.3-53.3-170.1162.700116.7P134E132-P134 WeakPolarHBondContact O-CD 3.3Å
133T90.2Very high92Very high21 Ų2158.7 Ų58.713%0.12929%0.285CS..  trans-63.412817961.30000111.4G115 I116 V130 E131 Y154G115-T133 VanDerWaalsContact CA-OG1 3.31Å; G115-T133 WeakPolarHBondContact CA-OG1 3.35Å; G115-T133 PolarHBondContact N-OG1 3Å; I116-T133 HydrophobicContact CD1-CG2 3.93Å; I116-T133 HydrophobicContact CG1-CG2 4.16Å; V130-T133 HydrophobicContact CB-CG2 4.06Å; V130-T133 HydrophobicContact CG1-CG2 3.74Å; E131-T133 PolarHBondContact O-N 3.23Å; T133-Y154 HydrophobicContact CG2-CD2 4.35Å; T133-Y154 HydrophobicContact CG2-CE2 4.02Å
134P91.5Very high92.1Very high21 Ų2156 Ų5614%0.13627%0.271CS..  trans-58.8150.7174.8-24.533.4000112.8E132 N136 P155 H158E132-P134 WeakPolarHBondContact O-CD 3.3Å; P134-N136 PolarHBondContact O-N 3Å; P134-P155 WeakPolarHBondContact CD-O 3.46Å; P134-H158 HydrophobicContact CB-CB 4.45Å
135P87.5Confident92.2Very high78 Ų7857.1 Ų57.151%0.50628%0.281SS..  trans-55.4103.9-178.4-28.936000114.1R137P135-R137 PolarHBondContact O-N 2.86Å
136N86.8Confident92.2Very high15 Ų1553.1 Ų53.18%0.0826%0.263CS..  trans-94.559.9-171.8-170.14.8000112.1L99 P134 N138 G139 V140L99-N136 WeakPolarHBondContact CD1-O 3.48Å; P134-N136 PolarHBondContact O-N 3Å; N136-N138 PolarHBondContact O-N 3.49Å; N136-G139 PolarHBondContact O-N 3.07Å; N136-G139 PolarHBondContact OD1-N 3.18Å; N136-V140 PolarHBondContact ND2-N 3Å; N136-V140 PolarHBondContact ND2-O 2.89Å; N136-V140 PolarHBondContact OD1-N 2.83Å
137R84Confident92.1Very high199 Ų19953.8 Ų53.875%0.75126%0.264SS*.THydrogen-bonded Turntrans-54.2-25.8-171.7-65.8-175.1-179.2-82.70.2115.4A4 P135A4-R137 WeakPolarHBondContact CB-O 3.42Å; P135-R137 PolarHBondContact O-N 2.86Å
138N85Confident92Very high55 Ų5554.9 Ų54.929%0.29428%0.278SS..THydrogen-bonded Turntrans-92.7-2.5179.7-70.6-15.2000113.4A4 N136 V140 E201A4-N138 PolarHBondContact N-O 2.83Å; N136-N138 PolarHBondContact O-N 3.49Å; N138-V140 VanDerWaalsContact C-N 3.32Å; N138-V140 HydrophobicContact CB-CG2 3.66Å; N138-V140 PolarHBondContact O-N 3Å; N138-E201 PolarHBondContact ND2-OE1 3.19Å
139G90.2Very high91.9Very high0 Ų054.9 Ų54.90%028%0.28CS..  trans65.233.7-178.400000113.2N2 N136 I141N2-G139 WeakPolarHBondContact CB-O 3.39Å; N2-G139 PolarHBondContact OD1-O 3.01Å; N136-G139 PolarHBondContact O-N 3.07Å; N136-G139 PolarHBondContact OD1-N 3.18Å; G139-I141 PolarHBondContact O-N 2.88Å
140V93Very high92Very high2 Ų251.4 Ų51.41%0.01227%0.265CS..  trans-76109.6-172.9177.30000109.7N2 N136 N138 P155 L184 L187N2-V140 HydrophobicContact CB-CG2 4.43Å; N2-V140 VanDerWaalsContact CG-CA 3.49Å; N136-V140 PolarHBondContact ND2-N 3Å; N136-V140 PolarHBondContact ND2-O 2.89Å; N136-V140 PolarHBondContact OD1-N 2.83Å; N138-V140 VanDerWaalsContact C-N 3.32Å; N138-V140 HydrophobicContact CB-CG2 3.66Å; N138-V140 PolarHBondContact O-N 3Å; V140-P155 HydrophobicContact CB-CG 3.99Å; V140-P155 HydrophobicContact CG1-CG 4.12Å; V140-P155 WeakPolarHBondContact O-CD 3.23Å; V140-L184 HydrophobicContact CG1-CB 4.07Å; V140-L184 WeakPolarHBondContact CG2-O 3.44Å; V140-L187 HydrophobicContact CG1-CD1 3.84Å; V140-L187 HydrophobicContact CG1-CG 3.83Å
141I96.6Very high92.1Very high5 Ų552.7 Ų52.73%0.02627%0.27CS..  trans-156.9144.2-178.7-157.5165.8000111.2N2 A100 K102 V109 C111 I116 G139 L152 A153N2-I141 PolarHBondContact OD1-N 3.05Å; N2-I141 PolarHBondContact OD1-O 2.57Å; A100-I141 HydrophobicContact CB-CG2 3.52Å; K102-I141 HydrophobicContact CG-CG2 4.16Å; V109-I141 HydrophobicContact CG1-CD1 4.09Å; C111-I141 HydrophobicContact CB-CD1 3.97Å; C111-I141 HydrophobicContact CB-CG2 4.45Å; I116-I141 HydrophobicContact CD1-CD1 3.76Å; I116-I141 HydrophobicContact CG1-CD1 3.98Å; I116-I141 HydrophobicContact CG2-CD1 3.93Å; G139-I141 PolarHBondContact O-N 2.88Å; I141-L152 HydrophobicContact CD1-CD1 3.81Å; I141-L152 HydrophobicContact CG1-CD1 3.75Å; I141-A153 WeakPolarHBondContact CA-O 3.48Å
142A97.4Very high92.7Very high8 Ų845.7 Ų45.77%0.06624%0.237CC..EExtended strand (participates in β ladder)trans-129.9131.6169.700000110L152 A153 L187 F189A142-L152 WeakPolarHBondContact O-CA 3.49Å; A142-A153 HydrophobicContact CB-CB 4.41Å; A142-A153 PolarHBondContact N-O 3.32Å; A142-A153 PolarHBondContact O-N 3.15Å; A142-L187 HydrophobicContact CB-CB 3.86Å; A142-F189 HydrophobicContact CB-CD2 3.92Å; A142-F189 HydrophobicContact CB-CE2 4.17Å; A142-F189 WeakPolarHBondContact O-CE2 3.42Å
143L98Very high93.5Very high23 Ų2336.4 Ų36.412%0.1219%0.194CC..EExtended strand (participates in β ladder)trans-108.6137.3168.4177.865.7000107.2K102 N104 V109 L152K102-L143 HydrophobicContact CB-CB 3.78Å; K102-L143 HydrophobicContact CB-CD2 4.18Å; N104-L143 HydrophobicContact CB-CD2 4.4Å; V109-L143 HydrophobicContact CB-CD2 4.39Å; V109-L143 HydrophobicContact CG2-CD1 4.04Å; V109-L143 HydrophobicContact CG2-CD2 3.9Å; V109-L143 HydrophobicContact CG2-CG 4.49Å; L143-L152 HydrophobicContact CB-CD1 4.37Å; L143-L152 HydrophobicContact CD1-CD1 4.33Å
144S97.7Very high93.8Very high1 Ų135.9 Ų35.91%0.00719%0.189CC..  trans-67.3147.5176.295.70000111.3N104 N146 N149 Y151N104-S144 WeakPolarHBondContact CB-O 3.23Å; N104-S144 PolarHBondContact ND2-O 3.43Å; S144-N146 VanDerWaalsContact C-N 3.26Å; S144-N146 PolarHBondContact OG-N 3.46Å; S144-N146 PolarHBondContact OG-O 2.9Å; S144-N149 WeakPolarHBondContact CB-O 3.39Å; S144-N149 PolarHBondContact OG-O 2.82Å; S144-Y151 PolarHBondContact N-O 2.8Å
145A96.4Very high94Very high28 Ų2835.6 Ų35.623%0.23119%0.188CC..SBendtrans-79.4-11.5172.100000112.8Q21 F62Q21-A145 HydrophobicContact CB-CB 4.07Å; F62-A145 HydrophobicContact CE1-CB 4.4Å; F62-A145 HydrophobicContact CZ-CB 4.17Å
146N96.1Very high94.3Very high41 Ų4132.6 Ų32.622%0.21917%0.171CC..  trans-82.7135.6-173.9-165.2-81000111.1S144 S148 N149 A193S144-N146 VanDerWaalsContact C-N 3.26Å; S144-N146 PolarHBondContact OG-N 3.46Å; S144-N146 PolarHBondContact OG-O 2.9Å; N146-S148 PolarHBondContact OD1-N 3.32Å; N146-S148 VanDerWaalsContact OD1-N 3.09Å; N146-N149 HydrophobicContact CB-CB 4.29Å; N146-N149 PolarHBondContact OD1-N 2.8Å; N146-A193 HydrophobicContact CB-CB 3.88Å
147E92.4Very high94.6Very high81 Ų8133.2 Ų33.238%0.37918%0.176SC..SBendtrans-74.9-40.3-178.4-63-160.7-149.900113.6H105 Q106H105-E147 VanDerWaalsContact CB-CD 3.44Å; H105-E147 HydrophobicContact CB-CG 3.89Å; H105-E147 VanDerWaalsContact CB-OE1 3.23Å; H105-E147 WeakPolarHBondContact CB-OE1 3.49Å; H105-E147 IonicContact CD2-OE1 3.87Å; H105-E147 PolarHBondContact CD2-OE1 2.87Å; H105-E147 IonicContact CG-OE1 2.82Å; Q106-E147 HydrophobicContact CG-CB 4.08Å; Q106-E147 HydrophobicContact CG-CG 4.32Å; Q106-E147 PolarHBondContact NE2-OE2 2.87Å
148S94.3Very high94.9Very high95 Ų9528.4 Ų28.466%0.66416%0.162SC*.SBendtrans-75.6-44.2-178.6-48.10000111.2N146 C150 L169N146-S148 PolarHBondContact OD1-N 3.32Å; N146-S148 VanDerWaalsContact OD1-N 3.09Å; S148-C150 PolarHBondContact O-N 2.79Å; S148-L169 WeakPolarHBondContact O-CD1 3.42Å
149N95.3Very high95.3Very high60 Ų6034.8 Ų34.832%0.32118%0.182SC..SBendtrans-99.664.3-179.5-69.1-14.9000110.2S144 N146 Y151 R192 A193S144-N149 WeakPolarHBondContact CB-O 3.39Å; S144-N149 PolarHBondContact OG-O 2.82Å; N146-N149 HydrophobicContact CB-CB 4.29Å; N146-N149 PolarHBondContact OD1-N 2.8Å; N149-Y151 HydrophobicContact CB-CD2 4.02Å; N149-Y151 HydrophobicContact CB-CE2 3.74Å; N149-Y151 PolarHBondContact O-N 2.99Å; N149-R192 PolarHBondContact ND2-O 2.88Å; N149-A193 HydrophobicContact CB-CB 3.72Å; N149-A193 WeakPolarHBondContact O-CB 3.38Å
150C96.9Very high95.6Very high0 Ų037.9 Ų37.90%020%0.201CC..  trans-76.553.9-173.2-160.50000113.1N104 S148 A168 L169N104-C150 PolarHBondContact ND2-SG 2.95Å; S148-C150 PolarHBondContact O-N 2.79Å; C150-A168 WeakPolarHBondContact O-CB 3.42Å; C150-A168 PolarHBondContact O-N 3.23Å; C150-L169 HydrophobicContact CB-CD1 4.23Å; C150-L169 HydrophobicContact CB-CD2 4.01Å; C150-L169 HydrophobicContact CB-CG 3.64Å
151Y98.1Very high95.7Very high32 Ų3237.8 Ų37.813%0.12520%0.201CC..EExtended strand (participates in β ladder)trans-76.8143.1-177.4-60.1-55.8000113.1S144 N149 I165 F166 D167 V174 F189 A193 I211S144-Y151 PolarHBondContact N-O 2.8Å; N149-Y151 HydrophobicContact CB-CD2 4.02Å; N149-Y151 HydrophobicContact CB-CE2 3.74Å; N149-Y151 PolarHBondContact O-N 2.99Å; Y151-I165 HydrophobicContact CD1-CG2 4.14Å; Y151-I165 HydrophobicContact CG-CG2 4.19Å; Y151-F166 CarbonylContact C-O 3.55Å; Y151-F166 WeakPolarHBondContact CA-O 3.29Å; Y151-D167 HydrophobicContact CD1-CB 4.21Å; Y151-D167 HydrophobicContact CE1-CB 4.18Å; Y151-V174 HydrophobicContact CD1-CG2 4.29Å; Y151-V174 HydrophobicContact CE1-CG1 4.47Å; Y151-V174 HydrophobicContact CE1-CG2 4.02Å; Y151-F189 WeakPolarHBondContact O-CE2 3.24Å; Y151-A193 HydrophobicContact CD2-CB 4.29Å; Y151-I211 HydrophobicContact CD2-CG2 3.53Å; Y151-I211 HydrophobicContact CE2-CG2 3.75Å; Y151-I211 HydrophobicContact CG-CG2 4.15Å
152L97.9Very high95.7Very high0 Ų038.8 Ų38.80%021%0.207CC..EExtended strand (participates in β ladder)trans-116.7123.7175.6-179.966.1000108.8V109 I116 I118 I141 A142 L143 Y154 I165 F166V109-L152 HydrophobicContact CG1-CD1 3.91Å; V109-L152 HydrophobicContact CG1-CD2 4.26Å; V109-L152 HydrophobicContact CG2-CD1 4.45Å; I116-L152 HydrophobicContact CG2-CD2 4.05Å; I118-L152 HydrophobicContact CD1-CD2 4.1Å; I141-L152 HydrophobicContact CD1-CD1 3.81Å; I141-L152 HydrophobicContact CG1-CD1 3.75Å; A142-L152 WeakPolarHBondContact O-CA 3.49Å; L143-L152 HydrophobicContact CB-CD1 4.37Å; L143-L152 HydrophobicContact CD1-CD1 4.33Å; L152-Y154 HydrophobicContact CG-CD1 4.38Å; L152-I165 WeakPolarHBondContact O-CA 3.43Å; L152-F166 HydrophobicContact CB-CB 4.4Å; L152-F166 HydrophobicContact CD2-CD1 4.35Å; L152-F166 PolarHBondContact N-O 2.78Å; L152-F166 PolarHBondContact O-N 3.03Å
153A98Very high95.7Very high0 Ų038.4 Ų38.40%020%0.204CC..EExtended strand (participates in β ladder)trans-111.2126.9176.500000110.7I141 A142 V163 F164 I165 L187 F189 L196I141-A153 WeakPolarHBondContact CA-O 3.48Å; A142-A153 HydrophobicContact CB-CB 4.41Å; A142-A153 PolarHBondContact N-O 3.32Å; A142-A153 PolarHBondContact O-N 3.15Å; A153-V163 HydrophobicContact CB-CG1 3.89Å; A153-F164 WeakPolarHBondContact CA-O 3.41Å; A153-I165 HydrophobicContact CB-CD1 3.76Å; A153-L187 HydrophobicContact CB-CD1 4.2Å; A153-F189 HydrophobicContact CB-CE2 3.67Å; A153-F189 HydrophobicContact CB-CZ 3.65Å; A153-L196 HydrophobicContact CB-CD1 3.85Å; A153-L196 HydrophobicContact CB-CD2 4.28Å
154Y96.5Very high95.6Very high10 Ų1040.2 Ų40.24%0.03921%0.211CC..EExtended strand (participates in β ladder)trans-144.5159.5179.664-81.5000111.7I116 V130 T133 L152 G156 V163 F164 F166 N173I116-Y154 HydrophobicContact CD1-CD1 4.05Å; I116-Y154 HydrophobicContact CD1-CD2 3.92Å; I116-Y154 HydrophobicContact CD1-CG 3.65Å; V130-Y154 HydrophobicContact CG1-CE1 4.47Å; T133-Y154 HydrophobicContact CG2-CD2 4.35Å; T133-Y154 HydrophobicContact CG2-CE2 4.02Å; L152-Y154 HydrophobicContact CG-CD1 4.38Å; Y154-G156 PolarHBondContact O-N 2.82Å; Y154-V163 WeakPolarHBondContact O-CA 3.47Å; Y154-F164 HydrophobicContact CD1-CB 4.38Å; Y154-F164 HydrophobicContact CE1-CB 3.84Å; Y154-F164 HydrophobicContact CE2-CB 4.02Å; Y154-F164 AromaticContact CE2-CD2 3.76Å; Y154-F164 HydrophobicContact CE2-CD2 3.76Å; Y154-F164 HydrophobicContact CE2-CG 4.41Å; Y154-F164 AromaticContact CZ-CD2 3.97Å; Y154-F164 PolarHBondContact N-O 3.4Å; Y154-F164 VanDerWaalsContact N-O 3.13Å; Y154-F164 PolarHBondContact O-N 3.18Å; Y154-F166 HydrophobicContact CE1-CB 3.9Å; Y154-N173 PolarHBondContact OH-OD1 3Å
155P95.9Very high95.7Very high15 Ų1540.2 Ų40.210%0.09721%0.21CC..EExtended strand (participates in β ladder)trans-61.6124.8177.9-24.533.6000112.8P134 V140 T162 L184P134-P155 WeakPolarHBondContact CD-O 3.46Å; V140-P155 HydrophobicContact CB-CG 3.99Å; V140-P155 HydrophobicContact CG1-CG 4.12Å; V140-P155 WeakPolarHBondContact O-CD 3.23Å; P155-T162 WeakPolarHBondContact CA-O 3.37Å; P155-L184 HydrophobicContact CB-CD1 4.07Å; P155-L184 HydrophobicContact CG-CD1 4.08Å
156G94.5Very high95.7Very high15 Ų1539.1 Ų39.116%0.15520%0.201CC..SBendtrans-90.10.6173.200000114.6Y154 T162Y154-G156 PolarHBondContact O-N 2.82Å; G156-T162 PolarHBondContact N-O 3.41Å
157S93.5Very high95.8Very high28 Ų2838.4 Ų38.420%0.19620%0.197CC..  trans-151.7152.8171.71800000111.6R159 V160S157-R159 PolarHBondContact OG-N 3.45Å; S157-R159 VanDerWaalsContact OG-N 3.13Å; S157-V160 WeakPolarHBondContact CB-O 3.43Å; S157-V160 PolarHBondContact OG-N 3.03Å
158H90.3Very high96Very high98 Ų9834.6 Ų34.645%0.45418%0.179SC..SBendtrans-95.111.5171.868.9-93.2000112.9P134 L183P134-H158 HydrophobicContact CB-CB 4.45Å; H158-L183 VanDerWaalsContact C-CD2 3.45Å; H158-L183 WeakPolarHBondContact O-CD2 3.46Å
159R93Very high96.1Very high188 Ų18832.9 Ų32.971%0.70916%0.162SC*.SBendtrans-129.1-43.4-178.1-60.4-173.2177.2-124.4-1.1113.2S157S157-R159 PolarHBondContact OG-N 3.45Å; S157-R159 VanDerWaalsContact OG-N 3.13Å
160V94.9Very high96.1Very high65 Ų6532.7 Ų32.739%0.39417%0.166SC..SBendtrans-116.7157.9178.8-66.20000110.1S157 T162S157-V160 WeakPolarHBondContact CB-O 3.43Å; S157-V160 PolarHBondContact OG-N 3.03Å; V160-T162 PolarHBondContact O-N 3.1Å
161G95.1Very high96.1Very high1 Ų135.6 Ų35.61%0.0118%0.178CC..EExtended strand (participates in β ladder)trans-81.352.1-177.900000113.4A179 H180 G182G161-A179 WeakPolarHBondContact O-CA 3.46Å; G161-A179 WeakPolarHBondContact O-CB 3.45Å; G161-A179 PolarHBondContact O-N 2.98Å; G161-H180 WeakPolarHBondContact CA-O 3.28Å; G161-H180 PolarHBondContact N-O 3.45Å; G161-H180 PolarHBondContact O-N 3.42Å; G161-H180 VanDerWaalsContact O-N 3.1Å; G161-G182 WeakPolarHBondContact CA-O 3.45Å; G161-G182 PolarHBondContact N-O 3.42Å; G161-G182 VanDerWaalsContact N-O 3.17Å
162T97.1Very high96Very high25 Ų2540.2 Ų40.215%0.15320%0.201CC..EExtended strand (participates in β ladder)trans-76.9137.3170.2-55.40000109.6P155 G156 V160 S176 I177 L184P155-T162 WeakPolarHBondContact CA-O 3.37Å; G156-T162 PolarHBondContact N-O 3.41Å; V160-T162 PolarHBondContact O-N 3.1Å; T162-S176 WeakPolarHBondContact CG2-OG 3.23Å; T162-I177 CarbonylContact C-O 3.6Å; T162-I177 WeakPolarHBondContact CA-O 2.96Å; T162-L184 WeakPolarHBondContact O-CD1 3.3Å
163V97.6Very high95.9Very high0 Ų045.4 Ų45.40%023%0.229CC..EExtended strand (participates in β ladder)trans-111.9129.9172.8-170.10000108.8A153 Y154 I165 S176 I177 A179 L184 L187 L196 T198A153-V163 HydrophobicContact CB-CG1 3.89Å; Y154-V163 WeakPolarHBondContact O-CA 3.47Å; V163-I165 HydrophobicContact CG1-CD1 3.87Å; V163-S176 WeakPolarHBondContact O-CA 3.37Å; V163-I177 HydrophobicContact CB-CB 4.4Å; V163-I177 PolarHBondContact N-O 2.91Å; V163-I177 PolarHBondContact O-N 2.91Å; V163-A179 HydrophobicContact CG2-CB 3.96Å; V163-L184 HydrophobicContact CG2-CD1 3.69Å; V163-L184 HydrophobicContact CG2-CD2 4.06Å; V163-L187 HydrophobicContact CG1-CD1 4.21Å; V163-L187 HydrophobicContact CG1-CD2 4.29Å; V163-L187 HydrophobicContact CG2-CD2 3.78Å; V163-L196 HydrophobicContact CG1-CD2 4.02Å; V163-T198 HydrophobicContact CG2-CG2 4.25Å
164F97.1Very high95.8Very high62 Ų6248.2 Ų48.227%0.27225%0.246SC..EExtended strand (participates in β ladder)trans-93.7137.8163.1-68.7-43.8000110.1A153 Y154 S176A153-F164 WeakPolarHBondContact CA-O 3.41Å; Y154-F164 HydrophobicContact CD1-CB 4.38Å; Y154-F164 HydrophobicContact CE1-CB 3.84Å; Y154-F164 HydrophobicContact CE2-CB 4.02Å; Y154-F164 AromaticContact CE2-CD2 3.76Å; Y154-F164 HydrophobicContact CE2-CD2 3.76Å; Y154-F164 HydrophobicContact CE2-CG 4.41Å; Y154-F164 AromaticContact CZ-CD2 3.97Å; Y154-F164 PolarHBondContact N-O 3.4Å; Y154-F164 VanDerWaalsContact N-O 3.13Å; Y154-F164 PolarHBondContact O-N 3.18Å; F164-S176 WeakPolarHBondContact CD1-OG 3.47Å; F164-S176 WeakPolarHBondContact CE1-OG 3.44Å
165I97.9Very high95.8Very high0 Ų049.4 Ų49.40%025%0.254CS..EExtended strand (participates in β ladder)trans-108123.5172.3-49.7-58.5000107.6Y151 L152 A153 V163 V174 T175 I177 F189 L196 I211Y151-I165 HydrophobicContact CD1-CG2 4.14Å; Y151-I165 HydrophobicContact CG-CG2 4.19Å; L152-I165 WeakPolarHBondContact O-CA 3.43Å; A153-I165 HydrophobicContact CB-CD1 3.76Å; V163-I165 HydrophobicContact CG1-CD1 3.87Å; I165-V174 HydrophobicContact CG2-CB 4.33Å; I165-V174 PolarHBondContact O-N 3.38Å; I165-T175 HydrophobicContact CB-CG2 3.71Å; I165-T175 HydrophobicContact CG1-CG2 3.48Å; I165-T175 VanDerWaalsContact CG1-CG2 3.48Å; I165-T175 HydrophobicContact CG2-CG2 4.45Å; I165-T175 PolarHBondContact N-O 3.24Å; I165-T175 PolarHBondContact O-N 3.48Å; I165-I177 HydrophobicContact CD1-CD1 4.24Å; I165-I177 HydrophobicContact CG1-CD1 4.02Å; I165-F189 HydrophobicContact CD1-CZ 4.42Å; I165-L196 HydrophobicContact CD1-CD2 3.84Å; I165-I211 HydrophobicContact CD1-CD1 3.91Å; I165-I211 HydrophobicContact CG1-CD1 3.95Å; I165-I211 HydrophobicContact CG2-CG2 4.38Å
166F97.4Very high95.8Very high6 Ų651.8 Ų51.83%0.02627%0.271CS..EExtended strand (participates in β ladder)trans-123.9134-177.9178.2-86.4000109.3I118 H128 V130 Y151 L152 Y154 A168 F171 Q172 N173I118-F166 HydrophobicContact CD1-CD1 4.09Å; I118-F166 HydrophobicContact CD1-CE1 3.49Å; I118-F166 VanDerWaalsContact CD1-CE1 3.49Å; I118-F166 HydrophobicContact CD1-CZ 4.34Å; H128-F166 AromaticContact CD2-CZ 3.65Å; H128-F166 AromaticContact NE2-CZ 3.63Å; V130-F166 HydrophobicContact CG2-CD1 4.47Å; V130-F166 HydrophobicContact CG2-CE1 4.17Å; V130-F166 HydrophobicContact CG2-CE2 4.36Å; V130-F166 HydrophobicContact CG2-CZ 4.09Å; Y151-F166 CarbonylContact C-O 3.55Å; Y151-F166 WeakPolarHBondContact CA-O 3.29Å; L152-F166 HydrophobicContact CB-CB 4.4Å; L152-F166 HydrophobicContact CD2-CD1 4.35Å; L152-F166 PolarHBondContact N-O 2.78Å; L152-F166 PolarHBondContact O-N 3.03Å; Y154-F166 HydrophobicContact CE1-CB 3.9Å; F166-A168 PolarHBondContact O-N 3.48Å; F166-F171 HydrophobicContact CE1-CB 4.42Å; F166-F171 HydrophobicContact CE1-CD1 4.13Å; F166-F171 HydrophobicContact CZ-CB 3.86Å; F166-F171 HydrophobicContact CZ-CD1 4.22Å; F166-Q172 CarbonylContact C-O 3.6Å; F166-Q172 WeakPolarHBondContact CA-O 3.26Å; F166-Q172 WeakPolarHBondContact CD2-O 3.3Å; F166-N173 WeakPolarHBondContact CD2-OD1 3.45Å
167D97.4Very high96Very high26 Ų2651.3 Ų51.314%0.13927%0.265CS..EExtended strand (participates in β ladder)trans-83.1113.7173.317421000109.8Y151 L169 S170 F171 Q172 V174Y151-D167 HydrophobicContact CD1-CB 4.21Å; Y151-D167 HydrophobicContact CE1-CB 4.18Å; D167-L169 PolarHBondContact O-N 2.82Å; D167-L169 WeakPolarHBondContact OD1-CB 3.37Å; D167-L169 PolarHBondContact OD1-N 3.21Å; D167-S170 WeakPolarHBondContact CB-OG 3.49Å; D167-S170 VanDerWaalsContact CG-OG 3.32Å; D167-S170 WeakPolarHBondContact OD2-CB 3.08Å; D167-S170 PolarHBondContact OD2-N 3.34Å; D167-S170 PolarHBondContact OD2-OG 3.03Å; D167-F171 VanDerWaalsContact O-CA 3.25Å; D167-F171 WeakPolarHBondContact O-CA 3.36Å; D167-F171 PolarHBondContact O-N 2.9Å; D167-Q172 PolarHBondContact N-O 2.91Å; D167-Q172 PolarHBondContact O-N 2.82Å; D167-V174 HydrophobicContact CB-CG2 3.79Å
168A97Very high96.2Very high0 Ų054.3 Ų54.30%029%0.291CS..THydrogen-bonded Turntrans-79.4-1.7179.300000113.6R107 I118 C150 F166 F171R107-A168 HydrophobicContact CG-CB 4.02Å; R107-A168 PolarHBondContact NE-O 3.09Å; R107-A168 PolarHBondContact NH2-O 3.31Å; I118-A168 HydrophobicContact CD1-CB 4.25Å; I118-A168 HydrophobicContact CG2-CB 4.41Å; C150-A168 WeakPolarHBondContact O-CB 3.42Å; C150-A168 PolarHBondContact O-N 3.23Å; F166-A168 PolarHBondContact O-N 3.48Å; A168-F171 WeakPolarHBondContact O-CE1 3.38Å
169L96.6Very high96.5Very high59 Ų5949.7 Ų49.731%0.30927%0.27SS..THydrogen-bonded Turntrans-84.3-56.6166.2-63.9-177.3000112Q106 S148 C150 D167Q106-L169 HydrophobicContact CB-CD2 4.24Å; Q106-L169 HydrophobicContact CG-CD2 4.4Å; S148-L169 WeakPolarHBondContact O-CD1 3.42Å; C150-L169 HydrophobicContact CB-CD1 4.23Å; C150-L169 HydrophobicContact CB-CD2 4.01Å; C150-L169 HydrophobicContact CB-CG 3.64Å; D167-L169 PolarHBondContact O-N 2.82Å; D167-L169 WeakPolarHBondContact OD1-CB 3.37Å; D167-L169 PolarHBondContact OD1-N 3.21Å
170S96.4Very high96.6Very high57 Ų5741.2 Ų41.240%0.39924%0.239SC..THydrogen-bonded Turntrans-84.6-13.2-177.664.20000115D167D167-S170 WeakPolarHBondContact CB-OG 3.49Å; D167-S170 VanDerWaalsContact CG-OG 3.32Å; D167-S170 WeakPolarHBondContact OD2-CB 3.08Å; D167-S170 PolarHBondContact OD2-N 3.34Å; D167-S170 PolarHBondContact OD2-OG 3.03Å
171F96.2Very high96.6Very high61 Ų6144.6 Ų44.627%0.26826%0.255SS..THydrogen-bonded Turntrans62.841-174.2-50.9-68.5000114.1I118 L127 H128 F166 D167 A168I118-F171 HydrophobicContact CB-CE1 4.46Å; I118-F171 HydrophobicContact CD1-CD1 4.46Å; I118-F171 HydrophobicContact CG2-CE1 3.99Å; L127-F171 HydrophobicContact CB-CE1 4.15Å; L127-F171 HydrophobicContact CB-CE2 4.45Å; L127-F171 HydrophobicContact CB-CZ 3.62Å; L127-F171 HydrophobicContact CD1-CZ 3.78Å; L127-F171 HydrophobicContact CG-CZ 4.36Å; H128-F171 HydrophobicContact CB-CD1 3.42Å; H128-F171 VanDerWaalsContact CB-CD1 3.42Å; H128-F171 HydrophobicContact CB-CE1 3.56Å; H128-F171 HydrophobicContact CB-CG 4.05Å; H128-F171 HydrophobicContact CB-CZ 4.27Å; H128-F171 AromaticContact CD2-CD1 3.98Å; H128-F171 AromaticContact CG-CD1 3.68Å; F166-F171 HydrophobicContact CE1-CB 4.42Å; F166-F171 HydrophobicContact CE1-CD1 4.13Å; F166-F171 HydrophobicContact CZ-CB 3.86Å; F166-F171 HydrophobicContact CZ-CD1 4.22Å; D167-F171 VanDerWaalsContact O-CA 3.25Å; D167-F171 WeakPolarHBondContact O-CA 3.36Å; D167-F171 PolarHBondContact O-N 2.9Å; A168-F171 WeakPolarHBondContact O-CE1 3.38Å
172Q95.9Very high96.5Very high129 Ų12945.3 Ų45.360%0.60326%0.262SS*.EExtended strand (participates in β ladder)trans-121.7145.7-178.4-62.3-172.1-7.500112.6F166 D167F166-Q172 CarbonylContact C-O 3.6Å; F166-Q172 WeakPolarHBondContact CA-O 3.26Å; F166-Q172 WeakPolarHBondContact CD2-O 3.3Å; D167-Q172 PolarHBondContact N-O 2.91Å; D167-Q172 PolarHBondContact O-N 2.82Å
173N95Very high96.3Very high109 Ų10947.1 Ų47.158%0.58327%0.27SS*.EExtended strand (participates in β ladder)trans-71.7127.7166.6-72.7-50.7000109.2Y154 F166Y154-N173 PolarHBondContact OH-OD1 3Å; F166-N173 WeakPolarHBondContact CD2-OD1 3.45Å
174V96.1Very high96.2Very high59 Ų5947.5 Ų47.536%0.35827%0.272SS..EExtended strand (participates in β ladder)trans-100.9-50.8-173.1179.90000111.5Y151 I165 D167 P212Y151-V174 HydrophobicContact CD1-CG2 4.29Å; Y151-V174 HydrophobicContact CE1-CG1 4.47Å; Y151-V174 HydrophobicContact CE1-CG2 4.02Å; I165-V174 HydrophobicContact CG2-CB 4.33Å; I165-V174 PolarHBondContact O-N 3.38Å; D167-V174 HydrophobicContact CB-CG2 3.79Å; V174-P212 HydrophobicContact CG1-CB 3.62Å
175T96.3Very high96Very high35 Ų3545.2 Ų45.222%0.21527%0.265CS..EExtended strand (participates in β ladder)trans-155.3159.2-179.9-172.10000111.7I165 I177 P212I165-T175 HydrophobicContact CB-CG2 3.71Å; I165-T175 HydrophobicContact CG1-CG2 3.48Å; I165-T175 VanDerWaalsContact CG1-CG2 3.48Å; I165-T175 HydrophobicContact CG2-CG2 4.45Å; I165-T175 PolarHBondContact N-O 3.24Å; I165-T175 PolarHBondContact O-N 3.48Å; T175-I177 HydrophobicContact CG2-CD1 4.35Å; T175-I177 HydrophobicContact CG2-CG1 4.22Å; T175-P212 VanDerWaalsContact CG2-O 3.25Å; T175-P212 WeakPolarHBondContact CG2-O 3.33Å
176S96.8Very high95.8Very high65 Ų6545.6 Ų45.646%0.45527%0.267SS..EExtended strand (participates in β ladder)trans-122127.1173.4-170.80000109.8T162 V163 F164T162-S176 WeakPolarHBondContact CG2-OG 3.23Å; V163-S176 WeakPolarHBondContact O-CA 3.37Å; F164-S176 WeakPolarHBondContact CD1-OG 3.47Å; F164-S176 WeakPolarHBondContact CE1-OG 3.44Å
177I98.1Very high95.8Very high4 Ų445.9 Ų45.92%0.02127%0.269CS..EExtended strand (participates in β ladder)trans-117.9114.7-172.9-54.7175.5000108.9T162 V163 I165 T175 A179 L196 F209 I211T162-I177 CarbonylContact C-O 3.6Å; T162-I177 WeakPolarHBondContact CA-O 2.96Å; V163-I177 HydrophobicContact CB-CB 4.4Å; V163-I177 PolarHBondContact N-O 2.91Å; V163-I177 PolarHBondContact O-N 2.91Å; I165-I177 HydrophobicContact CD1-CD1 4.24Å; I165-I177 HydrophobicContact CG1-CD1 4.02Å; T175-I177 HydrophobicContact CG2-CD1 4.35Å; T175-I177 HydrophobicContact CG2-CG1 4.22Å; I177-A179 VanDerWaalsContact C-N 3.26Å; I177-A179 HydrophobicContact CG2-CB 4.19Å; I177-A179 PolarHBondContact O-N 2.55Å; I177-L196 HydrophobicContact CD1-CD2 4.46Å; I177-F209 HydrophobicContact CD1-CB 4.08Å; I177-F209 HydrophobicContact CD1-CG 4.35Å; I177-F209 HydrophobicContact CG2-CD1 3.41Å; I177-F209 VanDerWaalsContact CG2-CD1 3.41Å; I177-F209 HydrophobicContact CG2-CD2 4.08Å; I177-F209 HydrophobicContact CG2-CE1 3.41Å; I177-F209 VanDerWaalsContact CG2-CE1 3.41Å; I177-F209 HydrophobicContact CG2-CE2 4.08Å; I177-F209 HydrophobicContact CG2-CG 3.77Å; I177-F209 HydrophobicContact CG2-CZ 3.78Å; I177-I211 HydrophobicContact CD1-CD1 3.86Å
178A97.5Very high95.8Very high91 Ų9145.7 Ų45.775%0.75227%0.269SS*.EExtended strand (participates in β ladder)trans-74.177.5170.900000110.3
179A97.2Very high95.9Very high1 Ų146.4 Ų46.41%0.00827%0.272CS..EExtended strand (participates in β ladder)trans-79.7-37.7-166.700000114.1G161 V163 I177 T198 R207 F209G161-A179 WeakPolarHBondContact O-CA 3.46Å; G161-A179 WeakPolarHBondContact O-CB 3.45Å; G161-A179 PolarHBondContact O-N 2.98Å; V163-A179 HydrophobicContact CG2-CB 3.96Å; I177-A179 VanDerWaalsContact C-N 3.26Å; I177-A179 HydrophobicContact CG2-CB 4.19Å; I177-A179 PolarHBondContact O-N 2.55Å; A179-T198 HydrophobicContact CB-CG2 4.29Å; A179-R207 VanDerWaalsContact O-CD 3.22Å; A179-R207 WeakPolarHBondContact O-CD 3.46Å; A179-R207 PolarHBondContact O-NH1 2.61Å; A179-F209 HydrophobicContact CB-CE2 3.67Å; A179-F209 HydrophobicContact CB-CZ 3.83Å
180H95.7Very high95.9Very high10 Ų1043.7 Ų43.75%0.04626%0.258CS..EExtended strand (participates in β ladder)trans-148.2155.6-178.1-61.5-95.3000112.8G161 G182 T198 S200G161-H180 WeakPolarHBondContact CA-O 3.28Å; G161-H180 PolarHBondContact N-O 3.45Å; G161-H180 PolarHBondContact O-N 3.42Å; G161-H180 VanDerWaalsContact O-N 3.1Å; H180-G182 PolarHBondContact O-N 3.1Å; H180-T198 PolarHBondContact NE2-O 2.83Å; H180-T198 PolarHBondContact NE2-OG1 3.07Å; H180-S200 PolarHBondContact ND1-OG 3.36Å
181D94.2Very high95.9Very high137 Ų13742.5 Ų42.573%0.73325%0.252SS*.SBendtrans-76.4-2.1178.2-39.9-68.4000113.8
182G93Very high95.9Very high15 Ų1546.7 Ų46.716%0.15527%0.265CS..SBendtrans-147.4171.8-179.800000111.4G161 H180G161-G182 WeakPolarHBondContact CA-O 3.45Å; G161-G182 PolarHBondContact N-O 3.42Å; G161-G182 VanDerWaalsContact N-O 3.17Å; H180-G182 PolarHBondContact O-N 3.1Å
183L93.9Very high96Very high63 Ų6340.5 Ų40.533%0.3324%0.237SC..  trans-52.1144-169.7-53.2-175.2000113.4H158 S200 E201H158-L183 VanDerWaalsContact C-CD2 3.45Å; H158-L183 WeakPolarHBondContact O-CD2 3.46Å; L183-S200 CarbonylContact O-C 3.55Å; L183-S200 WeakPolarHBondContact O-CA 3.25Å; L183-S200 VanDerWaalsContact O-CB 3.28Å; L183-S200 WeakPolarHBondContact O-CB 3.4Å; L183-E201 HydrophobicContact CB-CG 4.14Å; L183-E201 PolarHBondContact O-N 3.06Å
184L94.8Very high96.1Very high8 Ų838.7 Ų38.74%0.04223%0.227CC..EExtended strand (participates in β ladder)trans-75134.2177.8-63.1161.9000110.2V140 P155 T162 V163 L187V140-L184 HydrophobicContact CG1-CB 4.07Å; V140-L184 WeakPolarHBondContact CG2-O 3.44Å; P155-L184 HydrophobicContact CB-CD1 4.07Å; P155-L184 HydrophobicContact CG-CD1 4.08Å; T162-L184 WeakPolarHBondContact O-CD1 3.3Å; V163-L184 HydrophobicContact CG2-CD1 3.69Å; V163-L184 HydrophobicContact CG2-CD2 4.06Å; L184-L187 HydrophobicContact CD1-CD2 4.29Å; L184-L187 HydrophobicContact CD2-CD2 4.2Å
185A93.1Very high96.2Very high15 Ų1537.3 Ų37.312%0.12422%0.217CC..EExtended strand (participates in β ladder)trans-102.9-39.3172.300000112N2 A199 E201N2-A185 PolarHBondContact ND2-O 3.44Å; A185-A199 PolarHBondContact N-O 2.76Å; A185-E201 HydrophobicContact CB-CG 4.14Å
186C94.4Very high96.2Very high7 Ų735.6 Ų35.65%0.04721%0.207CC..EExtended strand (participates in β ladder)trans-139.1139-176.6-77.30000111.6T198 A199 I230 L233C186-T198 WeakPolarHBondContact O-CA 3.14Å; C186-A199 HydrophobicContact CB-CB 4.46Å; C186-A199 PolarHBondContact N-O 2.89Å; C186-A199 PolarHBondContact O-N 2.85Å; C186-I230 HydrophobicContact CB-CG2 4.33Å; C186-I230 PolarHBondContact SG-O 3.15Å; C186-L233 HydrophobicContact CB-CB 4.47Å; C186-L233 HydrophobicContact CB-CD1 3.74Å; C186-L233 HydrophobicContact CB-CG 3.82Å
187L97.1Very high96.3Very high12 Ų1232.5 Ų32.56%0.06319%0.185CC..EExtended strand (participates in β ladder)trans-130.6140.3169.2-62.9177.3000107.3V140 A142 A153 V163 L184 A197 T198V140-L187 HydrophobicContact CG1-CD1 3.84Å; V140-L187 HydrophobicContact CG1-CG 3.83Å; A142-L187 HydrophobicContact CB-CB 3.86Å; A153-L187 HydrophobicContact CB-CD1 4.2Å; V163-L187 HydrophobicContact CG1-CD1 4.21Å; V163-L187 HydrophobicContact CG1-CD2 4.29Å; V163-L187 HydrophobicContact CG2-CD2 3.78Å; L184-L187 HydrophobicContact CD1-CD2 4.29Å; L184-L187 HydrophobicContact CD2-CD2 4.2Å; L187-A197 WeakPolarHBondContact CA-O 3.29Å; L187-T198 HydrophobicContact CD2-CG2 3.68Å
188T97.8Very high96.3Very high22 Ų2232.3 Ų32.314%0.13518%0.184CC..EExtended strand (participates in β ladder)trans-154.8137.9173.1-167.10000110.5L196 A197 L233 F235 L242T188-L196 WeakPolarHBondContact O-CA 3.42Å; T188-L196 WeakPolarHBondContact O-CD1 3.36Å; T188-A197 HydrophobicContact CG2-CB 3.82Å; T188-A197 PolarHBondContact N-O 2.99Å; T188-A197 PolarHBondContact O-N 2.96Å; T188-L233 WeakPolarHBondContact CB-O 3.32Å; T188-L233 HydrophobicContact CG2-CB 3.5Å; T188-L233 VanDerWaalsContact CG2-CB 3.5Å; T188-L233 WeakPolarHBondContact CG2-O 3.24Å; T188-L233 PolarHBondContact OG1-O 2.74Å; T188-F235 HydrophobicContact CG2-CD2 3.91Å; T188-F235 HydrophobicContact CG2-CE2 3.96Å; T188-F235 WeakPolarHBondContact O-CE2 3.33Å; T188-L242 HydrophobicContact CG2-CD1 4.43Å
189F98.1Very high96.2Very high15 Ų1528 Ų287%0.06615%0.149CC..EExtended strand (participates in β ladder)trans-92.7153.8172.3-74.7-76.5000110.2A142 Y151 A153 I165 L195 L196 I211 F235A142-F189 HydrophobicContact CB-CD2 3.92Å; A142-F189 HydrophobicContact CB-CE2 4.17Å; A142-F189 WeakPolarHBondContact O-CE2 3.42Å; Y151-F189 WeakPolarHBondContact O-CE2 3.24Å; A153-F189 HydrophobicContact CB-CE2 3.67Å; A153-F189 HydrophobicContact CB-CZ 3.65Å; I165-F189 HydrophobicContact CD1-CZ 4.42Å; F189-L195 WeakPolarHBondContact CA-O 3.36Å; F189-L196 HydrophobicContact CD1-CB 4.24Å; F189-L196 HydrophobicContact CD1-CD1 3.86Å; F189-L196 HydrophobicContact CD2-CD1 4.21Å; F189-L196 HydrophobicContact CE1-CB 4.24Å; F189-L196 HydrophobicContact CE1-CD1 3.82Å; F189-L196 HydrophobicContact CE2-CD1 4.18Å; F189-L196 HydrophobicContact CG-CD1 4.06Å; F189-L196 HydrophobicContact CZ-CD1 4Å; F189-I211 HydrophobicContact CE1-CD1 4.4Å; F189-I211 HydrophobicContact CE1-CG1 4.08Å; F189-I211 HydrophobicContact CE1-CG2 4.3Å; F189-F235 VanDerWaalsContact C-CD2 3.49Å
190N97.4Very high96Very high3 Ų328.2 Ų28.22%0.01615%0.15CC..  trans-77.8167.4163.679.2-34.7000111.4R192 A193 N194 L195 F235 S239N190-R192 PolarHBondContact O-N 3.22Å; N190-R192 VanDerWaalsContact O-N 3.15Å; N190-A193 PolarHBondContact O-N 3.28Å; N190-A193 WeakPolarHBondContact OD1-CA 3.23Å; N190-A193 PolarHBondContact OD1-N 2.73Å; N190-A193 VanDerWaalsContact OD1-N 3.07Å; N190-N194 PolarHBondContact ND2-OD1 3.44Å; N190-N194 PolarHBondContact OD1-N 2.82Å; N190-N194 PolarHBondContact OD1-OD1 2.95Å; N190-L195 HydrophobicContact CB-CB 4.25Å; N190-L195 PolarHBondContact N-O 3.43Å; N190-L195 PolarHBondContact OD1-N 3.13Å; N190-L195 PolarHBondContact OD1-O 3.38Å; N190-F235 HydrophobicContact CB-CB 3.99Å; N190-F235 HydrophobicContact CB-CD1 3.91Å; N190-F235 HydrophobicContact CB-CD2 3.76Å; N190-F235 HydrophobicContact CB-CE1 4.29Å; N190-F235 HydrophobicContact CB-CE2 4.13Å; N190-F235 HydrophobicContact CB-CG 3.62Å; N190-F235 HydrophobicContact CB-CZ 4.38Å; N190-S239 PolarHBondContact ND2-OG 3.17Å
191A96.1Very high95.8Very high32 Ų3231.9 Ų31.926%0.26417%0.167SC..THydrogen-bonded Turntrans-61.2-25.9-175.900000114.7M237A191-M237 HydrophobicContact CB-SD 3.52Å; A191-M237 VanDerWaalsContact CB-SD 3.52Å
192R96.3Very high95.5Very high148 Ų14831.1 Ų31.156%0.55816%0.157SC*.THydrogen-bonded Turntrans-87.3-6175.6-66.6-174.8176.195.8-2.2113.8N149 N190 N194N149-R192 PolarHBondContact ND2-O 2.88Å; N190-R192 PolarHBondContact O-N 3.22Å; N190-R192 VanDerWaalsContact O-N 3.15Å; R192-N194 WeakPolarHBondContact CB-OD1 3.39Å; R192-N194 PolarHBondContact O-N 3.01Å
193A96.8Very high95.2Very high0 Ų030.4 Ų30.40%015%0.15CC..SBendtrans56.522.9-176.300000115.2N146 N149 Y151 N190 I211N146-A193 HydrophobicContact CB-CB 3.88Å; N149-A193 HydrophobicContact CB-CB 3.72Å; N149-A193 WeakPolarHBondContact O-CB 3.38Å; Y151-A193 HydrophobicContact CD2-CB 4.29Å; N190-A193 PolarHBondContact O-N 3.28Å; N190-A193 WeakPolarHBondContact OD1-CA 3.23Å; N190-A193 PolarHBondContact OD1-N 2.73Å; N190-A193 VanDerWaalsContact OD1-N 3.07Å; A193-I211 WeakPolarHBondContact O-CG2 3.39Å
194N97.1Very high95Very high70 Ų7029.1 Ų29.137%0.37415%0.145SC..SBendtrans-100.8-5.4176.576-46.8000113.3N190 R192 I211N190-N194 PolarHBondContact ND2-OD1 3.44Å; N190-N194 PolarHBondContact OD1-N 2.82Å; N190-N194 PolarHBondContact OD1-OD1 2.95Å; R192-N194 WeakPolarHBondContact CB-OD1 3.39Å; R192-N194 PolarHBondContact O-N 3.01Å; N194-I211 WeakPolarHBondContact CA-O 3.29Å; N194-I211 PolarHBondContact O-N 3.11Å
195L97.8Very high94.8Very high30 Ų3029.5 Ų29.516%0.15715%0.147CC..EExtended strand (participates in β ladder)trans-130.4138.1173.5-62174.1000110.7F189 N190 V208 F209 V217 F235F189-L195 WeakPolarHBondContact CA-O 3.36Å; N190-L195 HydrophobicContact CB-CB 4.25Å; N190-L195 PolarHBondContact N-O 3.43Å; N190-L195 PolarHBondContact OD1-N 3.13Å; N190-L195 PolarHBondContact OD1-O 3.38Å; L195-V208 HydrophobicContact CB-CG1 4.12Å; L195-V208 HydrophobicContact CD1-CG1 4.47Å; L195-V208 HydrophobicContact CD2-CG1 4.1Å; L195-V208 HydrophobicContact CG-CG1 4.47Å; L195-F209 CarbonylContact C-O 3.49Å; L195-F209 VanDerWaalsContact CA-O 3.3Å; L195-F209 WeakPolarHBondContact CA-O 3.43Å; L195-V217 HydrophobicContact CD2-CG2 4.28Å; L195-F235 HydrophobicContact CB-CE1 4.24Å; L195-F235 HydrophobicContact CB-CZ 3.94Å; L195-F235 HydrophobicContact CD1-CE1 4.29Å
196L98.3Very high94.9Very high0 Ų028.8 Ų28.80%014%0.142CC..EExtended strand (participates in β ladder)trans-119.7121.9171.3179.979.7000109.8A153 V163 I165 I177 T188 F189 T198 V208 F209 I211A153-L196 HydrophobicContact CB-CD1 3.85Å; A153-L196 HydrophobicContact CB-CD2 4.28Å; V163-L196 HydrophobicContact CG1-CD2 4.02Å; I165-L196 HydrophobicContact CD1-CD2 3.84Å; I177-L196 HydrophobicContact CD1-CD2 4.46Å; T188-L196 WeakPolarHBondContact O-CA 3.42Å; T188-L196 WeakPolarHBondContact O-CD1 3.36Å; F189-L196 HydrophobicContact CD1-CB 4.24Å; F189-L196 HydrophobicContact CD1-CD1 3.86Å; F189-L196 HydrophobicContact CD2-CD1 4.21Å; F189-L196 HydrophobicContact CE1-CB 4.24Å; F189-L196 HydrophobicContact CE1-CD1 3.82Å; F189-L196 HydrophobicContact CE2-CD1 4.18Å; F189-L196 HydrophobicContact CG-CD1 4.06Å; F189-L196 HydrophobicContact CZ-CD1 4Å; L196-T198 HydrophobicContact CD2-CG2 3.77Å; L196-T198 HydrophobicContact CG-CG2 3.96Å; L196-V208 CarbonylContact O-C 3.55Å; L196-V208 WeakPolarHBondContact O-CA 3.08Å; L196-F209 PolarHBondContact N-O 3.13Å; L196-F209 PolarHBondContact O-N 2.71Å; L196-I211 HydrophobicContact CB-CD1 3.84Å; L196-I211 HydrophobicContact CB-CG1 3.81Å; L196-I211 HydrophobicContact CD2-CD1 4.45Å
197A97.9Very high95Very high0 Ų030.5 Ų30.50%015%0.147CC..EExtended strand (participates in β ladder)trans-96.1139.6169.600000111L187 T188 R207 V208 L233 F235 L242L187-A197 WeakPolarHBondContact CA-O 3.29Å; T188-A197 HydrophobicContact CG2-CB 3.82Å; T188-A197 PolarHBondContact N-O 2.99Å; T188-A197 PolarHBondContact O-N 2.96Å; A197-R207 CarbonylContact C-O 3.52Å; A197-R207 WeakPolarHBondContact CA-O 3.37Å; A197-V208 HydrophobicContact CB-CG2 4.2Å; A197-L233 HydrophobicContact CB-CD1 4.33Å; A197-F235 HydrophobicContact CB-CE2 3.54Å; A197-F235 HydrophobicContact CB-CZ 3.58Å; A197-L242 HydrophobicContact CB-CD1 3.72Å; A197-L242 HydrophobicContact CB-CD2 3.72Å; A197-L242 HydrophobicContact CB-CG 4.41Å
198T97.3Very high95Very high0 Ų029.9 Ų29.90%014%0.144CC..EExtended strand (participates in β ladder)trans-136.5145.2-17368.60000111V163 A179 H180 C186 L187 L196 I206 R207 F209V163-T198 HydrophobicContact CG2-CG2 4.25Å; A179-T198 HydrophobicContact CB-CG2 4.29Å; H180-T198 PolarHBondContact NE2-O 2.83Å; H180-T198 PolarHBondContact NE2-OG1 3.07Å; C186-T198 WeakPolarHBondContact O-CA 3.14Å; L187-T198 HydrophobicContact CD2-CG2 3.68Å; L196-T198 HydrophobicContact CD2-CG2 3.77Å; L196-T198 HydrophobicContact CG-CG2 3.96Å; T198-I206 WeakPolarHBondContact O-CA 3.47Å; T198-R207 PolarHBondContact N-O 2.95Å; T198-R207 PolarHBondContact O-N 2.84Å; T198-R207 PolarHBondContact OG1-O 3.48Å; T198-F209 HydrophobicContact CG2-CD2 4.05Å; T198-F209 HydrophobicContact CG2-CE2 4.14Å; T198-F209 WeakPolarHBondContact OG1-CE2 3.25Å
199A95.3Very high95Very high0 Ų029.3 Ų29.30%014%0.14CC..EExtended strand (participates in β ladder)trans-141.6142.4168.800000110.8A185 C186 I206 I230 L233A185-A199 PolarHBondContact N-O 2.76Å; C186-A199 HydrophobicContact CB-CB 4.46Å; C186-A199 PolarHBondContact N-O 2.89Å; C186-A199 PolarHBondContact O-N 2.85Å; A199-I206 HydrophobicContact CB-CG1 4.25Å; A199-I230 HydrophobicContact CB-CB 4.22Å; A199-I230 HydrophobicContact CB-CG1 3.96Å; A199-I230 HydrophobicContact CB-CG2 4.39Å; A199-L233 HydrophobicContact CB-CD1 4.01Å
200S93.8Very high94.9Very high6 Ų629.3 Ų29.34%0.04214%0.141CC..EExtended strand (participates in β ladder)trans-84.2166.4170.952.60000112.6H180 L183 K202 G203H180-S200 PolarHBondContact ND1-OG 3.36Å; L183-S200 CarbonylContact O-C 3.55Å; L183-S200 WeakPolarHBondContact O-CA 3.25Å; L183-S200 VanDerWaalsContact O-CB 3.28Å; L183-S200 WeakPolarHBondContact O-CB 3.4Å; S200-K202 PolarHBondContact O-N 3.43Å; S200-G203 WeakPolarHBondContact O-CA 3.47Å; S200-G203 PolarHBondContact O-N 2.86Å
201E90.5Very high94.9Very high86 Ų8629.4 Ų29.440%0.40214%0.142SC..THydrogen-bonded Turntrans-58.3-24.9175.8-68.4-175.9151.500113.8N138 L183 A185 G203N138-E201 PolarHBondContact ND2-OE1 3.19Å; L183-E201 HydrophobicContact CB-CG 4.14Å; L183-E201 PolarHBondContact O-N 3.06Å; A185-E201 HydrophobicContact CB-CG 4.14Å; E201-G203 VanDerWaalsContact C-N 3.3Å
202K88.7Confident94.9Very high122 Ų12230.1 Ų30.153%0.5314%0.144SC..THydrogen-bonded Turntrans-67.6-30.1172.2-65.1-179.4-179.9174.80112.3S200 T204 C227 V228S200-K202 PolarHBondContact O-N 3.43Å; K202-T204 HydrophobicContact CB-CG2 4.48Å; K202-T204 PolarHBondContact O-N 2.87Å; K202-C227 VanDerWaalsContact O-CA 3.23Å; K202-C227 WeakPolarHBondContact O-CA 3.43Å; K202-C227 VanDerWaalsContact O-CB 3.29Å; K202-C227 WeakPolarHBondContact O-CB 3.5Å; K202-V228 CarbonylContact C-O 3.56Å; K202-V228 PolarHBondContact O-N 2.87Å; K202-V228 VanDerWaalsContact O-N 3.1Å
203G87.5Confident94.9Very high0 Ų028.9 Ų28.90%014%0.144CC..  trans52.926.1178.500000115.7S200 E201 R222 V228S200-G203 WeakPolarHBondContact O-CA 3.47Å; S200-G203 PolarHBondContact O-N 2.86Å; E201-G203 VanDerWaalsContact C-N 3.3Å; G203-R222 VanDerWaalsContact O-CZ 3.3Å; G203-R222 PolarHBondContact O-NE 3.27Å; G203-R222 PolarHBondContact O-NH2 2.81Å; G203-V228 VanDerWaalsContact CA-O 3.24Å; G203-V228 WeakPolarHBondContact CA-O 3.26Å; G203-V228 PolarHBondContact N-O 3.34Å
204T88.2Confident94.8Very high35 Ų3529.7 Ų29.722%0.21515%0.152CC..SBendtrans-77.3-37.6175.248.10000111.5K202 R222K202-T204 HydrophobicContact CB-CG2 4.48Å; K202-T204 PolarHBondContact O-N 2.87Å; T204-R222 PolarHBondContact O-N 2.87Å
205V92.2Very high94.8Very high17 Ų1732.8 Ų32.810%0.10317%0.165CC..EExtended strand (participates in β ladder)trans-129.6139.8-174.7-1740000110R207 E219 F220 R221V205-R207 HydrophobicContact CG1-CG 4.05Å; V205-E219 HydrophobicContact CG1-CG 3.32Å; V205-F220 WeakPolarHBondContact CA-O 3.46Å; V205-R221 HydrophobicContact CG2-CG 4.13Å
206I94.6Very high94.7Very high0 Ų036.8 Ų36.80%018%0.181CC..EExtended strand (participates in β ladder)trans-117.4130171.9-60.2165.3000106.9T198 A199 F220 L233 L242 A244 F254T198-I206 WeakPolarHBondContact O-CA 3.47Å; A199-I206 HydrophobicContact CB-CG1 4.25Å; I206-F220 HydrophobicContact CB-CB 4.41Å; I206-F220 PolarHBondContact N-O 3.41Å; I206-F220 PolarHBondContact O-N 3.01Å; I206-L233 HydrophobicContact CD1-CD2 4.03Å; I206-L233 HydrophobicContact CG1-CD2 4.45Å; I206-L233 HydrophobicContact CG2-CD1 4.3Å; I206-L233 HydrophobicContact CG2-CD2 4.15Å; I206-L242 HydrophobicContact CG2-CD2 3.79Å; I206-A244 HydrophobicContact CD1-CB 3.54Å; I206-F254 HydrophobicContact CD1-CE2 3.74Å; I206-F254 HydrophobicContact CD1-CZ 4.25Å
207R95.6Very high94.6Very high42 Ų4240 Ų4016%0.15820%0.2CC..EExtended strand (participates in β ladder)trans-120.3138.5-176.8-71.4172.3176.6136.13111A179 A197 T198 V205 F209 K216 I218 E219A179-R207 VanDerWaalsContact O-CD 3.22Å; A179-R207 WeakPolarHBondContact O-CD 3.46Å; A179-R207 PolarHBondContact O-NH1 2.61Å; A197-R207 CarbonylContact C-O 3.52Å; A197-R207 WeakPolarHBondContact CA-O 3.37Å; T198-R207 PolarHBondContact N-O 2.95Å; T198-R207 PolarHBondContact O-N 2.84Å; T198-R207 PolarHBondContact OG1-O 3.48Å; V205-R207 HydrophobicContact CG1-CG 4.05Å; R207-F209 HydrophobicContact CB-CD2 4.31Å; R207-F209 HydrophobicContact CB-CE2 3.47Å; R207-F209 VanDerWaalsContact CB-CE2 3.47Å; R207-F209 HydrophobicContact CB-CZ 3.85Å; R207-K216 HydrophobicContact CG-CD 4.12Å; R207-I218 WeakPolarHBondContact CA-O 3.3Å; R207-E219 HydrophobicContact CG-CB 4.35Å; R207-E219 HydrophobicContact CG-CG 3.98Å; R207-E219 IonicContact CZ-OE2 3.46Å; R207-E219 IonicContact NE-OE2 2.8Å; R207-E219 PolarHBondContact NE-OE2 3.24Å; R207-E219 IonicContact NH2-OE1 3.85Å; R207-E219 IonicContact NH2-OE2 3.22Å; R207-E219 PolarHBondContact NH2-OE2 3.2Å
208V97.1Very high94.3Very high0 Ų041.6 Ų41.60%021%0.208CC..EExtended strand (participates in β ladder)trans-112.6127.6175.6-175.20000109L195 L196 A197 V217 I218 F220 F235 L242 L256L195-V208 HydrophobicContact CB-CG1 4.12Å; L195-V208 HydrophobicContact CD1-CG1 4.47Å; L195-V208 HydrophobicContact CD2-CG1 4.1Å; L195-V208 HydrophobicContact CG-CG1 4.47Å; L196-V208 CarbonylContact O-C 3.55Å; L196-V208 WeakPolarHBondContact O-CA 3.08Å; A197-V208 HydrophobicContact CB-CG2 4.2Å; V208-V217 PolarHBondContact O-N 2.93Å; V208-I218 HydrophobicContact CB-CB 4.16Å; V208-I218 HydrophobicContact CG2-CB 4.4Å; V208-I218 PolarHBondContact N-O 2.84Å; V208-I218 PolarHBondContact O-N 3.33Å; V208-F220 HydrophobicContact CG2-CE2 4.04Å; V208-F235 HydrophobicContact CG1-CE1 4.38Å; V208-F235 HydrophobicContact CG1-CZ 4.07Å; V208-L242 HydrophobicContact CG2-CD2 3.9Å; V208-L256 HydrophobicContact CG2-CD2 4.27Å
209F97.9Very high94.1Very high10 Ų1043.5 Ų43.54%0.04422%0.217CC..EExtended strand (participates in β ladder)trans-116148.6-178.9-62.5-91.5000111.5I177 A179 L195 L196 T198 R207 G214 E215 K216I177-F209 HydrophobicContact CD1-CB 4.08Å; I177-F209 HydrophobicContact CD1-CG 4.35Å; I177-F209 HydrophobicContact CG2-CD1 3.41Å; I177-F209 VanDerWaalsContact CG2-CD1 3.41Å; I177-F209 HydrophobicContact CG2-CD2 4.08Å; I177-F209 HydrophobicContact CG2-CE1 3.41Å; I177-F209 VanDerWaalsContact CG2-CE1 3.41Å; I177-F209 HydrophobicContact CG2-CE2 4.08Å; I177-F209 HydrophobicContact CG2-CG 3.77Å; I177-F209 HydrophobicContact CG2-CZ 3.78Å; A179-F209 HydrophobicContact CB-CE2 3.67Å; A179-F209 HydrophobicContact CB-CZ 3.83Å; L195-F209 CarbonylContact C-O 3.49Å; L195-F209 VanDerWaalsContact CA-O 3.3Å; L195-F209 WeakPolarHBondContact CA-O 3.43Å; L196-F209 PolarHBondContact N-O 3.13Å; L196-F209 PolarHBondContact O-N 2.71Å; T198-F209 HydrophobicContact CG2-CD2 4.05Å; T198-F209 HydrophobicContact CG2-CE2 4.14Å; T198-F209 WeakPolarHBondContact OG1-CE2 3.25Å; R207-F209 HydrophobicContact CB-CD2 4.31Å; R207-F209 HydrophobicContact CB-CE2 3.47Å; R207-F209 VanDerWaalsContact CB-CE2 3.47Å; R207-F209 HydrophobicContact CB-CZ 3.85Å; F209-G214 WeakPolarHBondContact CD1-O 3.34Å; F209-E215 CarbonylContact C-O 3.53Å; F209-E215 WeakPolarHBondContact CA-O 3.48Å; F209-K216 HydrophobicContact CD1-CB 3.91Å; F209-K216 HydrophobicContact CD1-CG 4.39Å; F209-K216 HydrophobicContact CE1-CB 3.65Å; F209-K216 HydrophobicContact CE1-CG 3.97Å; F209-K216 HydrophobicContact CZ-CB 4.44Å; F209-K216 HydrophobicContact CZ-CG 4.29Å
210S97.3Very high93.9Very high14 Ų1443.6 Ų43.610%0.09822%0.218CC..EExtended strand (participates in β ladder)trans-74.8146.3169.157.70000110.4G214 E215S210-G214 VanDerWaalsContact O-CA 3.29Å; S210-G214 WeakPolarHBondContact O-CA 3.26Å; S210-G214 PolarHBondContact O-N 2.85Å; S210-E215 PolarHBondContact N-O 2.57Å; S210-E215 WeakPolarHBondContact OG-CB 3.44Å; S210-E215 PolarHBondContact OG-N 2.98Å; S210-E215 VanDerWaalsContact OG-N 3.14Å; S210-E215 PolarHBondContact OG-O 3.24Å
211I97.4Very high93.5Very high5 Ų548.2 Ų48.23%0.02623%0.234CC..THydrogen-bonded Turntrans-132129179.1-57.1-69000107.1Y151 I165 I177 F189 A193 N194 L196Y151-I211 HydrophobicContact CD2-CG2 3.53Å; Y151-I211 HydrophobicContact CE2-CG2 3.75Å; Y151-I211 HydrophobicContact CG-CG2 4.15Å; I165-I211 HydrophobicContact CD1-CD1 3.91Å; I165-I211 HydrophobicContact CG1-CD1 3.95Å; I165-I211 HydrophobicContact CG2-CG2 4.38Å; I177-I211 HydrophobicContact CD1-CD1 3.86Å; F189-I211 HydrophobicContact CE1-CD1 4.4Å; F189-I211 HydrophobicContact CE1-CG1 4.08Å; F189-I211 HydrophobicContact CE1-CG2 4.3Å; A193-I211 WeakPolarHBondContact O-CG2 3.39Å; N194-I211 WeakPolarHBondContact CA-O 3.29Å; N194-I211 PolarHBondContact O-N 3.11Å; L196-I211 HydrophobicContact CB-CD1 3.84Å; L196-I211 HydrophobicContact CB-CG1 3.81Å; L196-I211 HydrophobicContact CD2-CD1 4.45Å
212P95.7Very high92.5Very high48 Ų4846 Ų4631%0.31222%0.222SC..THydrogen-bonded Turncis-85.2-4.610.234.1-37.8000116.6V174 T175 G214V174-P212 HydrophobicContact CG1-CB 3.62Å; T175-P212 VanDerWaalsContact CG2-O 3.25Å; T175-P212 WeakPolarHBondContact CG2-O 3.33Å; P212-G214 VanDerWaalsContact C-N 3.35Å; P212-G214 PolarHBondContact O-N 3.07Å
213Q95.5Very high91.3Very high121 Ų12141.7 Ų41.757%0.56521%0.213SC*.THydrogen-bonded Turntrans-65.7-31.1-167.6-64.774.71400114.2E215Q213-E215 HydrophobicContact CB-CG 4.16Å
214G96.1Very high89.8Confident17 Ų1748.6 Ų48.618%0.17525%0.249CC..  trans83.18179.100000115.1F209 S210 P212F209-G214 WeakPolarHBondContact CD1-O 3.34Å; S210-G214 VanDerWaalsContact O-CA 3.29Å; S210-G214 WeakPolarHBondContact O-CA 3.26Å; S210-G214 PolarHBondContact O-N 2.85Å; P212-G214 VanDerWaalsContact C-N 3.35Å; P212-G214 PolarHBondContact O-N 3.07Å
215E96.6Very high88.6Confident136 Ų13653.4 Ų53.464%0.63628%0.278SS*.  trans-78.9143.4-177.4-55.4178.4128.900111.7F209 S210 Q213 V217F209-E215 CarbonylContact C-O 3.53Å; F209-E215 WeakPolarHBondContact CA-O 3.48Å; S210-E215 PolarHBondContact N-O 2.57Å; S210-E215 WeakPolarHBondContact OG-CB 3.44Å; S210-E215 PolarHBondContact OG-N 2.98Å; S210-E215 VanDerWaalsContact OG-N 3.14Å; S210-E215 PolarHBondContact OG-O 3.24Å; Q213-E215 HydrophobicContact CB-CG 4.16Å; E215-V217 PolarHBondContact O-N 3.06Å
216K96.1Very high87.6Confident113 Ų11361.3 Ų61.349%0.49131%0.306SS..EExtended strand (participates in β ladder)trans-77108.2177.1-169.7-179.470.7178.30110.4R207 F209 E219R207-K216 HydrophobicContact CG-CD 4.12Å; F209-K216 HydrophobicContact CD1-CB 3.91Å; F209-K216 HydrophobicContact CD1-CG 4.39Å; F209-K216 HydrophobicContact CE1-CB 3.65Å; F209-K216 HydrophobicContact CE1-CG 3.97Å; F209-K216 HydrophobicContact CZ-CB 4.44Å; F209-K216 HydrophobicContact CZ-CG 4.29Å; K216-E219 HydrophobicContact CD-CB 4.35Å; K216-E219 IonicContact NZ-OE2 2.77Å; K216-E219 PolarHBondContact NZ-OE2 2.89Å
217V94.5Very high87Confident67 Ų6764.9 Ų64.941%0.40633%0.33SS..EExtended strand (participates in β ladder)trans-82.8-44.6179.6-1700000111.3L195 V208 E215L195-V217 HydrophobicContact CD2-CG2 4.28Å; V208-V217 PolarHBondContact O-N 2.93Å; E215-V217 PolarHBondContact O-N 3.06Å
218I93.3Very high86.5Confident34 Ų3463.1 Ų63.117%0.17432%0.324CS..EExtended strand (participates in β ladder)trans-140.8143.8-174.7-46.4176.3000111.1R207 V208 F220 L256R207-I218 WeakPolarHBondContact CA-O 3.3Å; V208-I218 HydrophobicContact CB-CB 4.16Å; V208-I218 HydrophobicContact CG2-CB 4.4Å; V208-I218 PolarHBondContact N-O 2.84Å; V208-I218 PolarHBondContact O-N 3.33Å; I218-F220 HydrophobicContact CB-CE2 4.43Å; I218-F220 HydrophobicContact CB-CZ 4.35Å; I218-F220 HydrophobicContact CD1-CZ 4.37Å; I218-F220 HydrophobicContact CG2-CD1 4.08Å; I218-F220 HydrophobicContact CG2-CD2 4.3Å; I218-F220 HydrophobicContact CG2-CE1 3.56Å; I218-F220 HydrophobicContact CG2-CE2 3.83Å; I218-F220 HydrophobicContact CG2-CG 4.43Å; I218-F220 HydrophobicContact CG2-CZ 3.43Å; I218-F220 VanDerWaalsContact CG2-CZ 3.43Å; I218-L256 HydrophobicContact CD1-CB 4.41Å; I218-L256 HydrophobicContact CD1-CD2 3.68Å
219E93.1Very high86Confident40 Ų4065.2 Ų65.219%0.18734%0.339CS..EExtended strand (participates in β ladder)trans-129.5112.2172.3-176.4171126.300110.5V205 R207 K216 R221V205-E219 HydrophobicContact CG1-CG 3.32Å; R207-E219 HydrophobicContact CG-CB 4.35Å; R207-E219 HydrophobicContact CG-CG 3.98Å; R207-E219 IonicContact CZ-OE2 3.46Å; R207-E219 IonicContact NE-OE2 2.8Å; R207-E219 PolarHBondContact NE-OE2 3.24Å; R207-E219 IonicContact NH2-OE1 3.85Å; R207-E219 IonicContact NH2-OE2 3.22Å; R207-E219 PolarHBondContact NH2-OE2 3.2Å; K216-E219 HydrophobicContact CD-CB 4.35Å; K216-E219 IonicContact NZ-OE2 2.77Å; K216-E219 PolarHBondContact NZ-OE2 2.89Å; E219-R221 IonicContact OE1-NE 3.43Å; E219-R221 IonicContact OE1-NH2 3.15Å
220F90.5Very high85.7Confident2 Ų265 Ų651%0.00934%0.338CS..EExtended strand (participates in β ladder)trans-97.3127.3176-58.1-64.4000110.4V205 I206 V208 I218 L242 F254 L256 D366V205-F220 WeakPolarHBondContact CA-O 3.46Å; I206-F220 HydrophobicContact CB-CB 4.41Å; I206-F220 PolarHBondContact N-O 3.41Å; I206-F220 PolarHBondContact O-N 3.01Å; V208-F220 HydrophobicContact CG2-CE2 4.04Å; I218-F220 HydrophobicContact CB-CE2 4.43Å; I218-F220 HydrophobicContact CB-CZ 4.35Å; I218-F220 HydrophobicContact CD1-CZ 4.37Å; I218-F220 HydrophobicContact CG2-CD1 4.08Å; I218-F220 HydrophobicContact CG2-CD2 4.3Å; I218-F220 HydrophobicContact CG2-CE1 3.56Å; I218-F220 HydrophobicContact CG2-CE2 3.83Å; I218-F220 HydrophobicContact CG2-CG 4.43Å; I218-F220 HydrophobicContact CG2-CZ 3.43Å; I218-F220 VanDerWaalsContact CG2-CZ 3.43Å; F220-L242 HydrophobicContact CD2-CD2 4.22Å; F220-L242 HydrophobicContact CE2-CD2 4.02Å; F220-F254 HydrophobicContact CB-CD1 3.81Å; F220-F254 HydrophobicContact CB-CE1 3.81Å; F220-F254 HydrophobicContact CB-CG 4.23Å; F220-F254 HydrophobicContact CB-CZ 4.22Å; F220-F254 HydrophobicContact CD1-CB 3.9Å; F220-F254 AromaticContact CD1-CD1 3.55Å; F220-F254 HydrophobicContact CD1-CD1 3.55Å; F220-F254 HydrophobicContact CD1-CE1 4.34Å; F220-F254 AromaticContact CD1-CG 3.88Å; F220-F254 HydrophobicContact CD1-CG 3.88Å; F220-F254 HydrophobicContact CD2-CB 3.98Å; F220-F254 HydrophobicContact CD2-CD1 4.27Å; F220-F254 HydrophobicContact CD2-CD2 4.27Å; F220-F254 AromaticContact CD2-CG 3.91Å; F220-F254 HydrophobicContact CD2-CG 3.91Å; F220-F254 HydrophobicContact CE1-CB 3.65Å; F220-F254 HydrophobicContact CE1-CD1 4.15Å; F220-F254 HydrophobicContact CE1-CG 4.17Å; F220-F254 HydrophobicContact CE2-CB 3.72Å; F220-F254 HydrophobicContact CE2-CG 4.18Å; F220-F254 HydrophobicContact CG-CB 4.06Å; F220-F254 AromaticContact CG-CD1 3.62Å; F220-F254 HydrophobicContact CG-CD1 3.62Å; F220-F254 HydrophobicContact CG-CD2 4.36Å; F220-F254 HydrophobicContact CG-CE1 4.15Å; F220-F254 AromaticContact CG-CG 3.74Å; F220-F254 HydrophobicContact CG-CG 3.74Å; F220-F254 HydrophobicContact CZ-CB 3.53Å; F220-F254 HydrophobicContact CZ-CG 4.29Å; F220-L256 HydrophobicContact CE2-CD2 3.96Å; F220-L256 HydrophobicContact CZ-CD2 3.88Å; F220-D366 HydrophobicContact CD1-CB 4.23Å; F220-D366 HydrophobicContact CE1-CB 4.48Å
221R84.4Confident85.4Confident104 Ų10465 Ų6539%0.39234%0.338SS..EExtended strand (participates in β ladder)trans-101.7119.1170.3-56.7-151.4-170.7146.6-11.1110.2V205 E219 Q365V205-R221 HydrophobicContact CG2-CG 4.13Å; E219-R221 IonicContact OE1-NE 3.43Å; E219-R221 IonicContact OE1-NH2 3.15Å; R221-Q365 HydrophobicContact CB-CG 4Å; R221-Q365 VanDerWaalsContact CD-CD 3.49Å; R221-Q365 HydrophobicContact CG-CG 3.79Å; R221-Q365 VanDerWaalsContact CZ-NE2 3.28Å; R221-Q365 VanDerWaalsContact CZ-OE1 3.31Å
222R69.5Low85.2Confident39 Ų3965.2 Ų65.215%0.14734%0.34CS..  trans-82.4-16.7-176.4-168.8-17154.164.421.6112.7G203 T204 R226 V228G203-R222 VanDerWaalsContact O-CZ 3.3Å; G203-R222 PolarHBondContact O-NE 3.27Å; G203-R222 PolarHBondContact O-NH2 2.81Å; T204-R222 PolarHBondContact O-N 2.87Å; R222-R226 PolarHBondContact NH2-O 2.88Å; R222-V228 VanDerWaalsContact NE-CG2 3.33Å
223G64.2Low85.3Confident32 Ų3263.3 Ų63.333%0.3333%0.327SS..  trans171.5155.1174.900000111.9
224L56.2Low85.4Confident145 Ų14557.7 Ų57.776%0.75930%0.302SS*.SBendtrans-77-31.9-173.1-66.5171.1000114.1
225T62.3Low85.5Confident136 Ų13657 Ų5783%0.83429%0.293SS*.SBendtrans-126.6-26.1-167.654.60000115.2
226R72.7Confident85.4Confident182 Ų18250.5 Ų50.569%0.68726%0.263SS*.  trans-96.6102.6-174.5-176.2175.2-78.5163.9-6.1111.9R222 V228R222-R226 PolarHBondContact NH2-O 2.88Å; R226-V228 HydrophobicContact CG-CG1 4.31Å
227C81.7Confident85.4Confident75 Ų7548.8 Ų48.851%0.50726%0.258SS..  trans-60.2145.3164.3-63.90000110.6K202K202-C227 VanDerWaalsContact O-CA 3.23Å; K202-C227 WeakPolarHBondContact O-CA 3.43Å; K202-C227 VanDerWaalsContact O-CB 3.29Å; K202-C227 WeakPolarHBondContact O-CB 3.5Å
228V84.6Confident85.3Confident5 Ų548.4 Ų48.43%0.0325%0.254CS..  trans-143.7157.7168.1-53.10000109.2K202 G203 R222 R226 I230 T248K202-V228 CarbonylContact C-O 3.56Å; K202-V228 PolarHBondContact O-N 2.87Å; K202-V228 VanDerWaalsContact O-N 3.1Å; G203-V228 VanDerWaalsContact CA-O 3.24Å; G203-V228 WeakPolarHBondContact CA-O 3.26Å; G203-V228 PolarHBondContact N-O 3.34Å; R222-V228 VanDerWaalsContact NE-CG2 3.33Å; R226-V228 HydrophobicContact CG-CG1 4.31Å; V228-I230 HydrophobicContact CG2-CD1 3.9Å; V228-T248 HydrophobicContact CG1-CG2 3.86Å
229S87.6Confident85.4Confident44 Ų4447.6 Ų47.631%0.30825%0.251SS..  trans-80.8121.7167.3-1710000108.9S246 H247S229-S246 CarbonylContact O-C 3.58Å; S229-S246 VanDerWaalsContact O-CA 3.26Å; S229-S246 WeakPolarHBondContact O-CA 3.26Å; S229-S246 WeakPolarHBondContact O-CB 3.38Å; S229-H247 WeakPolarHBondContact CB-ND1 3.46Å; S229-H247 PolarHBondContact N-CE1 2.73Å; S229-H247 PolarHBondContact N-ND1 3.04Å; S229-H247 PolarHBondContact O-N 3.13Å
230I91.3Very high85.4Confident5 Ų550.4 Ų50.43%0.02626%0.264CS..EExtended strand (participates in β ladder)trans-77.8123.7168.4-56.1-59.6000107.7C186 A199 V228 L233C186-I230 HydrophobicContact CB-CG2 4.33Å; C186-I230 PolarHBondContact SG-O 3.15Å; A199-I230 HydrophobicContact CB-CB 4.22Å; A199-I230 HydrophobicContact CB-CG1 3.96Å; A199-I230 HydrophobicContact CB-CG2 4.39Å; V228-I230 HydrophobicContact CG2-CD1 3.9Å; I230-L233 HydrophobicContact CG2-CD2 3.88Å; I230-L233 HydrophobicContact CG2-CG 4Å
231C90.3Very high85.7Confident14 Ų1450.9 Ų50.910%0.09527%0.266CS..EExtended strand (participates in β ladder)trans-90.9-34.6-178.4-65.30000112.2A245 S246 K426C231-A245 PolarHBondContact N-O 2.81Å; C231-S246 VanDerWaalsContact SG-C 3.56Å; C231-K426 WeakPolarHBondContact CB-O 3.33Å
232S93.9Very high86.3Confident10 Ų1045.9 Ų45.97%0.0725%0.247CC..EExtended strand (participates in β ladder)trans-155.3148177.3-1660000112A245S232-A245 PolarHBondContact N-O 3.19Å; S232-A245 VanDerWaalsContact N-O 3.16Å; S232-A245 PolarHBondContact O-N 2.86Å
233L96.7Very high87.6Confident8 Ų844.1 Ų44.14%0.04224%0.24CC..EExtended strand (participates in β ladder)trans-122.6135.6167-65.1175.4000108.5C186 T188 A197 A199 I206 I230 L242 V243 A244C186-L233 HydrophobicContact CB-CB 4.47Å; C186-L233 HydrophobicContact CB-CD1 3.74Å; C186-L233 HydrophobicContact CB-CG 3.82Å; T188-L233 WeakPolarHBondContact CB-O 3.32Å; T188-L233 HydrophobicContact CG2-CB 3.5Å; T188-L233 VanDerWaalsContact CG2-CB 3.5Å; T188-L233 WeakPolarHBondContact CG2-O 3.24Å; T188-L233 PolarHBondContact OG1-O 2.74Å; A197-L233 HydrophobicContact CB-CD1 4.33Å; A199-L233 HydrophobicContact CB-CD1 4.01Å; I206-L233 HydrophobicContact CD1-CD2 4.03Å; I206-L233 HydrophobicContact CG1-CD2 4.45Å; I206-L233 HydrophobicContact CG2-CD1 4.3Å; I206-L233 HydrophobicContact CG2-CD2 4.15Å; I230-L233 HydrophobicContact CG2-CD2 3.88Å; I230-L233 HydrophobicContact CG2-CG 4Å; L233-L242 HydrophobicContact CB-CD1 4.5Å; L233-V243 WeakPolarHBondContact CA-O 3.37Å; L233-A244 HydrophobicContact CD2-CB 3.66Å
234S97.5Very high89Confident4 Ų442.7 Ų42.73%0.02823%0.225CC..EExtended strand (participates in β ladder)trans-142.5125.6175.772.30000111.5Y23 V243 A428Y23-S234 WeakPolarHBondContact OH-CB 3.35Å; S234-V243 PolarHBondContact N-O 2.88Å; S234-V243 PolarHBondContact O-N 3.47Å; S234-V243 WeakPolarHBondContact OG-CB 3.44Å; S234-A428 PolarHBondContact OG-O 2.87Å
235F97.7Very high90.8Very high1 Ų135.8 Ų35.80%0.00419%0.19CC..EExtended strand (participates in β ladder)trans-72.1143.3166.3-74.3-86.3000110.5Y23 T188 F189 N190 L195 A197 V208 Y241 L242 L256Y23-F235 WeakPolarHBondContact CE2-O 3.36Å; Y23-F235 VanDerWaalsContact CZ-O 3.26Å; Y23-F235 PolarHBondContact OH-N 2.85Å; Y23-F235 PolarHBondContact OH-O 3.45Å; T188-F235 HydrophobicContact CG2-CD2 3.91Å; T188-F235 HydrophobicContact CG2-CE2 3.96Å; T188-F235 WeakPolarHBondContact O-CE2 3.33Å; F189-F235 VanDerWaalsContact C-CD2 3.49Å; N190-F235 HydrophobicContact CB-CB 3.99Å; N190-F235 HydrophobicContact CB-CD1 3.91Å; N190-F235 HydrophobicContact CB-CD2 3.76Å; N190-F235 HydrophobicContact CB-CE1 4.29Å; N190-F235 HydrophobicContact CB-CE2 4.13Å; N190-F235 HydrophobicContact CB-CG 3.62Å; N190-F235 HydrophobicContact CB-CZ 4.38Å; L195-F235 HydrophobicContact CB-CE1 4.24Å; L195-F235 HydrophobicContact CB-CZ 3.94Å; L195-F235 HydrophobicContact CD1-CE1 4.29Å; A197-F235 HydrophobicContact CB-CE2 3.54Å; A197-F235 HydrophobicContact CB-CZ 3.58Å; V208-F235 HydrophobicContact CG1-CE1 4.38Å; V208-F235 HydrophobicContact CG1-CZ 4.07Å; F235-Y241 CarbonylContact C-O 3.44Å; F235-Y241 WeakPolarHBondContact CA-O 3.4Å; F235-L242 HydrophobicContact CD1-CD1 4.23Å; F235-L242 HydrophobicContact CD2-CD1 4.22Å; F235-L242 HydrophobicContact CE1-CD1 4.29Å; F235-L242 HydrophobicContact CE2-CD1 4.29Å; F235-L242 HydrophobicContact CG-CD1 4.2Å; F235-L242 HydrophobicContact CZ-CD1 4.33Å; F235-L256 HydrophobicContact CD1-CD1 3.52Å; F235-L256 HydrophobicContact CE1-CD1 3.59Å; F235-L256 HydrophobicContact CE1-CD2 4.43Å
236S96.5Very high92Very high0 Ų029.4 Ų29.40%015%0.15CC..  trans-62.7152.8162.9630000110.4N238 S239 Q240 Y241S236-N238 WeakPolarHBondContact CB-OD1 3.33Å; S236-N238 PolarHBondContact O-N 3.17Å; S236-N238 PolarHBondContact OG-OD1 2.99Å; S236-S239 WeakPolarHBondContact O-CA 3.23Å; S236-S239 PolarHBondContact O-N 3.32Å; S236-Q240 PolarHBondContact OG-N 3.23Å; S236-Y241 PolarHBondContact N-O 2.73Å; S236-Y241 PolarHBondContact OG-N 3.38Å; S236-Y241 PolarHBondContact OG-O 3.33Å
237M94.8Very high92.7Very high78 Ų7824.4 Ų24.438%0.38414%0.135SC..THydrogen-bonded Turntrans-60.6-33.5-174.7-161.953.447.600113.2D22 Y23 A191 S239D22-M237 HydrophobicContact CB-CE 4.37Å; Y23-M237 HydrophobicContact CD2-CE 3.63Å; Y23-M237 HydrophobicContact CE2-CE 3.62Å; A191-M237 HydrophobicContact CB-SD 3.52Å; A191-M237 VanDerWaalsContact CB-SD 3.52Å; M237-S239 VanDerWaalsContact C-N 3.26Å; M237-S239 PolarHBondContact O-N 3.4Å
238N93.7Very high92.9Very high59 Ų5922.2 Ų22.232%0.31612%0.119SC..THydrogen-bonded Turntrans-77.1-4.3173.761.93.7000114.4S236 Q240 Y432S236-N238 WeakPolarHBondContact CB-OD1 3.33Å; S236-N238 PolarHBondContact O-N 3.17Å; S236-N238 PolarHBondContact OG-OD1 2.99Å; N238-Q240 VanDerWaalsContact C-N 3.28Å; N238-Q240 PolarHBondContact O-N 3.4Å; N238-Q240 PolarHBondContact OD1-N 3.02Å; N238-Y432 PolarHBondContact ND2-OH 3.2Å
239S94.3Very high93Very high16 Ų1624.5 Ų24.511%0.11213%0.129CC..SBendtrans61.523.8-175.5-49.80000115.6N190 S236 M237 L256N190-S239 PolarHBondContact ND2-OG 3.17Å; S236-S239 WeakPolarHBondContact O-CA 3.23Å; S236-S239 PolarHBondContact O-N 3.32Å; M237-S239 VanDerWaalsContact C-N 3.26Å; M237-S239 PolarHBondContact O-N 3.4Å; S239-L256 VanDerWaalsContact O-CD1 3.23Å; S239-L256 WeakPolarHBondContact O-CD1 3.46Å
240Q93.8Very high93.1Very high100 Ų10024.2 Ų24.247%0.46713%0.126SC..SBendtrans-90.8-16.7174.8-71.1-166.2-16.300114.6S236 N238 L256S236-Q240 PolarHBondContact OG-N 3.23Å; N238-Q240 VanDerWaalsContact C-N 3.28Å; N238-Q240 PolarHBondContact O-N 3.4Å; N238-Q240 PolarHBondContact OD1-N 3.02Å; Q240-L256 PolarHBondContact O-N 2.94Å
241Y95.8Very high93.2Very high11 Ų1124 Ų244%0.04312%0.124CC..EExtended strand (participates in β ladder)trans-134148.5-178.6-59-78.4000111.7F235 S236 I253 F254 K255 F369 L430 P455F235-Y241 CarbonylContact C-O 3.44Å; F235-Y241 WeakPolarHBondContact CA-O 3.4Å; S236-Y241 PolarHBondContact N-O 2.73Å; S236-Y241 PolarHBondContact OG-N 3.38Å; S236-Y241 PolarHBondContact OG-O 3.33Å; Y241-I253 HydrophobicContact CD1-CG2 3.87Å; Y241-I253 HydrophobicContact CG-CG2 4.19Å; Y241-F254 CarbonylContact C-O 3.59Å; Y241-F254 VanDerWaalsContact CA-O 3.24Å; Y241-F254 WeakPolarHBondContact CA-O 3.07Å; Y241-K255 HydrophobicContact CD1-CB 4.26Å; Y241-K255 HydrophobicContact CD1-CG 4.36Å; Y241-K255 HydrophobicContact CE1-CB 4.12Å; Y241-K255 HydrophobicContact CE1-CD 4.33Å; Y241-K255 HydrophobicContact CE1-CG 3.91Å; Y241-F369 HydrophobicContact CD1-CD1 4.12Å; Y241-F369 HydrophobicContact CD1-CE1 4.43Å; Y241-F369 AromaticContact CE1-CD1 3.59Å; Y241-F369 HydrophobicContact CE1-CD1 3.59Å; Y241-F369 AromaticContact CE1-CE1 3.54Å; Y241-F369 HydrophobicContact CE1-CE1 3.54Å; Y241-F369 HydrophobicContact CE1-CG 4.35Å; Y241-F369 HydrophobicContact CE1-CZ 4.27Å; Y241-L430 HydrophobicContact CD2-CD2 3.61Å; Y241-L430 HydrophobicContact CE2-CD2 4.38Å; Y241-L430 HydrophobicContact CG-CD2 3.89Å; Y241-P455 PolarHBondContact OH-O 2.99Å
242L96.8Very high93.3Very high0 Ų024.9 Ų24.90%013%0.127CC..EExtended strand (participates in β ladder)trans-119.8116.8168.9178.965000108.8T188 A197 I206 V208 F220 L233 F235 F254 L256T188-L242 HydrophobicContact CG2-CD1 4.43Å; A197-L242 HydrophobicContact CB-CD1 3.72Å; A197-L242 HydrophobicContact CB-CD2 3.72Å; A197-L242 HydrophobicContact CB-CG 4.41Å; I206-L242 HydrophobicContact CG2-CD2 3.79Å; V208-L242 HydrophobicContact CG2-CD2 3.9Å; F220-L242 HydrophobicContact CD2-CD2 4.22Å; F220-L242 HydrophobicContact CE2-CD2 4.02Å; L233-L242 HydrophobicContact CB-CD1 4.5Å; F235-L242 HydrophobicContact CD1-CD1 4.23Å; F235-L242 HydrophobicContact CD2-CD1 4.22Å; F235-L242 HydrophobicContact CE1-CD1 4.29Å; F235-L242 HydrophobicContact CE2-CD1 4.29Å; F235-L242 HydrophobicContact CG-CD1 4.2Å; F235-L242 HydrophobicContact CZ-CD1 4.33Å; L242-F254 HydrophobicContact CB-CB 4.5Å; L242-F254 PolarHBondContact N-O 3.12Å; L242-F254 PolarHBondContact O-N 3.26Å; L242-L256 HydrophobicContact CB-CD1 4.33Å; L242-L256 HydrophobicContact CB-CD2 4.25Å; L242-L256 HydrophobicContact CB-CG 4.44Å
243V96.6Very high93.4Very high1 Ų124.4 Ų24.41%0.00612%0.124CC..EExtended strand (participates in β ladder)trans-90.6135.6174.8-172.40000109.2L233 S234 V251 H252 I253 A428 L430 L439L233-V243 WeakPolarHBondContact CA-O 3.37Å; S234-V243 PolarHBondContact N-O 2.88Å; S234-V243 PolarHBondContact O-N 3.47Å; S234-V243 WeakPolarHBondContact OG-CB 3.44Å; V243-V251 HydrophobicContact CG1-CG1 3.53Å; V243-H252 CarbonylContact C-O 3.47Å; V243-H252 WeakPolarHBondContact CA-O 3.32Å; V243-I253 HydrophobicContact CG2-CG1 4.36Å; V243-A428 HydrophobicContact CG1-CB 3.78Å; V243-L430 HydrophobicContact CG2-CB 3.85Å; V243-L439 HydrophobicContact CG1-CD1 3.61Å; V243-L439 HydrophobicContact CG2-CD1 4.14Å
244A94.9Very high93.3Very high2 Ų224.2 Ų24.22%0.01712%0.123CC..EExtended strand (participates in β ladder)trans-125.1112.8173.300000110.6I206 L233 H252 F254I206-A244 HydrophobicContact CD1-CB 3.54Å; L233-A244 HydrophobicContact CD2-CB 3.66Å; A244-H252 PolarHBondContact N-O 3.17Å; A244-H252 PolarHBondContact O-N 3.36Å; A244-F254 HydrophobicContact CB-CE2 3.93Å
245A93Very high93Very high1 Ų128 Ų281%0.00814%0.139CC..EExtended strand (participates in β ladder)trans-96.4131.2171.300000109.5C231 S232 V251 K426 A428C231-A245 PolarHBondContact N-O 2.81Å; S232-A245 PolarHBondContact N-O 3.19Å; S232-A245 VanDerWaalsContact N-O 3.16Å; S232-A245 PolarHBondContact O-N 2.86Å; A245-V251 HydrophobicContact CB-CG1 4.49Å; A245-V251 HydrophobicContact CB-CG2 4.27Å; A245-K426 HydrophobicContact CB-CG 4.35Å; A245-A428 HydrophobicContact CB-CB 3.94Å
246S88.9Confident92.7Very high1 Ų128.5 Ų28.51%0.00714%0.142CC..EExtended strand (participates in β ladder)trans-117.3-174.9177.485.90000111.7S229 C231 T248 K426S229-S246 CarbonylContact O-C 3.58Å; S229-S246 VanDerWaalsContact O-CA 3.26Å; S229-S246 WeakPolarHBondContact O-CA 3.26Å; S229-S246 WeakPolarHBondContact O-CB 3.38Å; C231-S246 VanDerWaalsContact SG-C 3.56Å; S246-T248 VanDerWaalsContact C-N 3.31Å; S246-T248 PolarHBondContact OG-N 3.05Å; S246-T248 VanDerWaalsContact OG-N 3.16Å; S246-T248 PolarHBondContact OG-OG1 2.78Å; S246-K426 WeakPolarHBondContact O-CE 3.16Å; S246-K426 PolarHBondContact O-NZ 3.13Å
247H85.4Confident91.8Very high78 Ų7835 Ų3536%0.36117%0.172SC..SBendtrans-69.4-24.517160.6-134.9000113.6S229 K426S229-H247 WeakPolarHBondContact CB-ND1 3.46Å; S229-H247 PolarHBondContact N-CE1 2.73Å; S229-H247 PolarHBondContact N-ND1 3.04Å; S229-H247 PolarHBondContact O-N 3.13Å; H247-K426 PolarHBondContact O-NZ 3.2Å
248T87.5Confident90Very high29 Ų2936.1 Ų36.118%0.17819%0.187CC..SBendtrans-71.7160.4179.464.30000111V228 S246 T250 K426V228-T248 HydrophobicContact CG1-CG2 3.86Å; S246-T248 VanDerWaalsContact C-N 3.31Å; S246-T248 PolarHBondContact OG-N 3.05Å; S246-T248 VanDerWaalsContact OG-N 3.16Å; S246-T248 PolarHBondContact OG-OG1 2.78Å; T248-T250 PolarHBondContact O-N 3.16Å; T248-T250 PolarHBondContact OG1-OG1 2.79Å; T248-K426 WeakPolarHBondContact O-CE 3.38Å; T248-K426 PolarHBondContact O-NZ 3.46Å
249E86.2Confident87.8Confident52 Ų5244.6 Ų44.624%0.24322%0.215CC..SBendtrans-62.7-4.5176.6-42.883.5-104.500114.1I374 Y376E249-I374 HydrophobicContact CB-CB 4.15Å; E249-I374 WeakPolarHBondContact O-CB 3.44Å; E249-I374 WeakPolarHBondContact O-CG1 3.19Å; E249-I374 PolarHBondContact O-N 2.87Å; E249-Y376 HydrophobicContact CG-CD1 4.42Å; E249-Y376 HydrophobicContact CG-CD2 4.4Å; E249-Y376 HydrophobicContact CG-CE1 4.03Å; E249-Y376 HydrophobicContact CG-CE2 3.98Å; E249-Y376 PolarHBondContact OE1-OH 3.11Å; E249-Y376 VanDerWaalsContact OE2-CE2 3.25Å; E249-Y376 WeakPolarHBondContact OE2-CE2 3.44Å; E249-Y376 PolarHBondContact OE2-OH 3.16Å
250T89.1Confident84.8Confident38 Ų3848.6 Ų48.623%0.23324%0.243CC..EExtended strand (participates in β ladder)trans-93.4128.1179.559.50000112.4T248 H252 A372 R373T248-T250 PolarHBondContact O-N 3.16Å; T248-T250 PolarHBondContact OG1-OG1 2.79Å; T250-H252 PolarHBondContact OG1-NE2 3.09Å; T250-A372 WeakPolarHBondContact CA-O 3.31Å; T250-R373 HydrophobicContact CG2-CG 4.5Å
251V93.1Very high81.7Confident0 Ų049 Ų490%026%0.257CS..EExtended strand (participates in β ladder)trans-106.8131.6165.41800000107.8V243 A245 Y371 A372 I374 K426 A428 L439 V441V243-V251 HydrophobicContact CG1-CG1 3.53Å; A245-V251 HydrophobicContact CB-CG1 4.49Å; A245-V251 HydrophobicContact CB-CG2 4.27Å; V251-Y371 CarbonylContact O-C 3.54Å; V251-Y371 WeakPolarHBondContact O-CA 3.06Å; V251-A372 PolarHBondContact N-O 2.94Å; V251-A372 PolarHBondContact O-N 3.26Å; V251-I374 HydrophobicContact CG2-CD1 4.11Å; V251-K426 HydrophobicContact CG2-CD 4.42Å; V251-A428 HydrophobicContact CG1-CB 3.77Å; V251-A428 HydrophobicContact CG2-CB 4.43Å; V251-L439 HydrophobicContact CB-CD2 4.21Å; V251-L439 HydrophobicContact CG1-CD1 4.21Å; V251-L439 HydrophobicContact CG1-CD2 3.97Å; V251-V441 HydrophobicContact CG2-CG1 4.08Å; V251-V441 HydrophobicContact CG2-CG2 4Å
252H93.3Very high78.8Confident33 Ų3356.9 Ų56.915%0.15329%0.294CS..EExtended strand (participates in β ladder)trans-107.8142.7-177.6-65.4-86.2000110.6V243 A244 T250 F254 A368V243-H252 CarbonylContact C-O 3.47Å; V243-H252 WeakPolarHBondContact CA-O 3.32Å; A244-H252 PolarHBondContact N-O 3.17Å; A244-H252 PolarHBondContact O-N 3.36Å; T250-H252 PolarHBondContact OG1-NE2 3.09Å; H252-F254 HydrophobicContact CB-CE2 3.87Å; H252-F254 HydrophobicContact CB-CZ 3.9Å; H252-A368 HydrophobicContact CB-CB 3.83Å
253I95.3Very high75.7Confident1 Ų166.7 Ų66.71%0.00534%0.337CS..EExtended strand (participates in β ladder)trans-121.7116.1175.6-54.1172.8000107.1Y241 V243 A368 F369 A370 L430 L439 I453Y241-I253 HydrophobicContact CD1-CG2 3.87Å; Y241-I253 HydrophobicContact CG-CG2 4.19Å; V243-I253 HydrophobicContact CG2-CG1 4.36Å; I253-A368 CarbonylContact O-C 3.55Å; I253-F369 PolarHBondContact O-N 2.82Å; I253-A370 HydrophobicContact CB-CB 4.16Å; I253-A370 HydrophobicContact CD1-CB 4.11Å; I253-A370 PolarHBondContact N-O 3.14Å; I253-A370 PolarHBondContact O-N 2.88Å; I253-A370 VanDerWaalsContact O-N 3.08Å; I253-L430 HydrophobicContact CD1-CD1 4.13Å; I253-L439 HydrophobicContact CD1-CB 4.4Å; I253-L439 HydrophobicContact CD1-CD1 4.21Å; I253-L439 HydrophobicContact CD1-CD2 4.25Å; I253-L439 HydrophobicContact CG1-CD1 4.43Å; I253-I453 HydrophobicContact CD1-CD1 3.58Å; I253-I453 HydrophobicContact CD1-CG1 3.67Å; I253-I453 HydrophobicContact CD1-CG2 4.25Å
254F94.3Very high72.6Confident3 Ų371.5 Ų71.51%0.01337%0.366CS..EExtended strand (participates in β ladder)trans-97.7140.2175.1-55.7-82.5000109.5I206 F220 Y241 L242 A244 H252 A368I206-F254 HydrophobicContact CD1-CE2 3.74Å; I206-F254 HydrophobicContact CD1-CZ 4.25Å; F220-F254 HydrophobicContact CB-CD1 3.81Å; F220-F254 HydrophobicContact CB-CE1 3.81Å; F220-F254 HydrophobicContact CB-CG 4.23Å; F220-F254 HydrophobicContact CB-CZ 4.22Å; F220-F254 HydrophobicContact CD1-CB 3.9Å; F220-F254 AromaticContact CD1-CD1 3.55Å; F220-F254 HydrophobicContact CD1-CD1 3.55Å; F220-F254 HydrophobicContact CD1-CE1 4.34Å; F220-F254 AromaticContact CD1-CG 3.88Å; F220-F254 HydrophobicContact CD1-CG 3.88Å; F220-F254 HydrophobicContact CD2-CB 3.98Å; F220-F254 HydrophobicContact CD2-CD1 4.27Å; F220-F254 HydrophobicContact CD2-CD2 4.27Å; F220-F254 AromaticContact CD2-CG 3.91Å; F220-F254 HydrophobicContact CD2-CG 3.91Å; F220-F254 HydrophobicContact CE1-CB 3.65Å; F220-F254 HydrophobicContact CE1-CD1 4.15Å; F220-F254 HydrophobicContact CE1-CG 4.17Å; F220-F254 HydrophobicContact CE2-CB 3.72Å; F220-F254 HydrophobicContact CE2-CG 4.18Å; F220-F254 HydrophobicContact CG-CB 4.06Å; F220-F254 AromaticContact CG-CD1 3.62Å; F220-F254 HydrophobicContact CG-CD1 3.62Å; F220-F254 HydrophobicContact CG-CD2 4.36Å; F220-F254 HydrophobicContact CG-CE1 4.15Å; F220-F254 AromaticContact CG-CG 3.74Å; F220-F254 HydrophobicContact CG-CG 3.74Å; F220-F254 HydrophobicContact CZ-CB 3.53Å; F220-F254 HydrophobicContact CZ-CG 4.29Å; Y241-F254 CarbonylContact C-O 3.59Å; Y241-F254 VanDerWaalsContact CA-O 3.24Å; Y241-F254 WeakPolarHBondContact CA-O 3.07Å; L242-F254 HydrophobicContact CB-CB 4.5Å; L242-F254 PolarHBondContact N-O 3.12Å; L242-F254 PolarHBondContact O-N 3.26Å; A244-F254 HydrophobicContact CB-CE2 3.93Å; H252-F254 HydrophobicContact CB-CE2 3.87Å; H252-F254 HydrophobicContact CB-CZ 3.9Å; F254-A368 HydrophobicContact CD1-CB 4.13Å; F254-A368 HydrophobicContact CE1-CB 3.86Å; F254-A368 HydrophobicContact CZ-CB 4.32Å
255K92.4Very high69.7Low84 Ų8476.5 Ų76.537%0.36540%0.398SS..EExtended strand (participates in β ladder)trans-87.1137172.9-168.9171.9-177.3177.60108.8Y241 F369Y241-K255 HydrophobicContact CD1-CB 4.26Å; Y241-K255 HydrophobicContact CD1-CG 4.36Å; Y241-K255 HydrophobicContact CE1-CB 4.12Å; Y241-K255 HydrophobicContact CE1-CD 4.33Å; Y241-K255 HydrophobicContact CE1-CG 3.91Å; K255-F369 HydrophobicContact CB-CB 3.85Å; K255-F369 HydrophobicContact CB-CD2 4.33Å; K255-F369 HydrophobicContact CB-CG 4.02Å; K255-F369 HydrophobicContact CD-CD2 4.02Å; K255-F369 HydrophobicContact CD-CE2 4.21Å; K255-F369 HydrophobicContact CD-CG 4.44Å
256L91.3Very high66.9Low12 Ų1283.4 Ų83.46%0.06343%0.43CS..  trans-99.796.7178.6-60.8166.3000106.9V208 I218 F220 F235 S239 Q240 L242 S258V208-L256 HydrophobicContact CG2-CD2 4.27Å; I218-L256 HydrophobicContact CD1-CB 4.41Å; I218-L256 HydrophobicContact CD1-CD2 3.68Å; F220-L256 HydrophobicContact CE2-CD2 3.96Å; F220-L256 HydrophobicContact CZ-CD2 3.88Å; F235-L256 HydrophobicContact CD1-CD1 3.52Å; F235-L256 HydrophobicContact CE1-CD1 3.59Å; F235-L256 HydrophobicContact CE1-CD2 4.43Å; S239-L256 VanDerWaalsContact O-CD1 3.23Å; S239-L256 WeakPolarHBondContact O-CD1 3.46Å; Q240-L256 PolarHBondContact O-N 2.94Å; L242-L256 HydrophobicContact CB-CD1 4.33Å; L242-L256 HydrophobicContact CB-CD2 4.25Å; L242-L256 HydrophobicContact CB-CG 4.44Å; L256-S258 PolarHBondContact O-N 2.8Å
257E77.8Confident64.5Low137 Ų13789 Ų8964%0.6447%0.465SS*.  trans-76112.7175.7-61.5-163.8156.300109.6R259E257-R259 PolarHBondContact O-N 2.97Å
258S56.6Low62.1Low101 Ų10191.7 Ų91.771%0.70648%0.477SS*.  trans-64.2100.2173.4-61.20000109.8L256 S260L256-S258 PolarHBondContact O-N 2.8Å; S258-S260 PolarHBondContact O-N 2.93Å
259R47Very low59.5Low237 Ų23795.7 Ų95.789%0.89450%0.502SS*.  trans-71.763.4162.2-69.4-173.6176.8-171.70109.8E257E257-R259 PolarHBondContact O-N 2.97Å
260S31.4Very low57.2Low100 Ų10099.2 Ų99.270%0.69952%0.522SS*.  trans-112.761.4178.862.60000110.6S258S258-S260 PolarHBondContact O-N 2.93Å
261S29.9Very low54.7Low108 Ų108105.6 Ų105.676%0.75555%0.549SS*.SBendtrans-150.7124.2153.543.20000107.4K263S261-K263 PolarHBondContact O-N 3.15Å
262E34.6Very low52Low176 Ų176116.3 Ų116.382%0.82259%0.591SS**  trans-61.6135.9176.6-66.1161.7137.900108.8T264E262-T264 PolarHBondContact O-N 2.89Å
263K30.4Very low49.4Very low207 Ų207120.3 Ų120.390%0.962%0.618SS**  trans-73.378.7156-76.7-171.9176.8-175.60107.5S261 P265S261-K263 PolarHBondContact O-N 3.15Å; K263-P265 VanDerWaalsContact O-CD 3.27Å; K263-P265 WeakPolarHBondContact O-CD 3.18Å
264T31.5Very low46.7Very low101 Ų101131.5 Ų131.562%0.6266%0.66SS**  trans-57.8119.6151-53.40000105.7E262 E266E262-T264 PolarHBondContact O-N 2.89Å; T264-E266 VanDerWaalsContact C-N 3.26Å; T264-E266 PolarHBondContact O-N 2.87Å
265P35.4Very low44.2Very low108 Ų108140 Ų14070%0.70170%0.7SS**  trans-7094.6169.729.1-30.5000106.5K263 V267K263-P265 VanDerWaalsContact O-CD 3.27Å; K263-P265 WeakPolarHBondContact O-CD 3.18Å; P265-V267 VanDerWaalsContact C-N 3.31Å; P265-V267 PolarHBondContact O-N 3.29Å
266E33.9Very low41.3Very low145 Ų145146.9 Ų146.968%0.67872%0.724SS**  trans-60.6102.2163.8-76.6-167.1178.200107.5T264 Q268T264-E266 VanDerWaalsContact C-N 3.26Å; T264-E266 PolarHBondContact O-N 2.87Å; E266-Q268 HydrophobicContact CB-CG 4.17Å; E266-Q268 PolarHBondContact O-N 2.89Å; E266-Q268 PolarHBondContact OE2-NE2 2.99Å
267V38.1Very low39.1Very low120 Ų120152.8 Ų152.873%0.72776%0.76SS**  trans-71.277.2165.1-179.30000106.6P265 T269P265-V267 VanDerWaalsContact C-N 3.31Å; P265-V267 PolarHBondContact O-N 3.29Å; V267-T269 VanDerWaalsContact C-N 3.28Å; V267-T269 HydrophobicContact CG1-CG2 4.11Å; V267-T269 PolarHBondContact O-N 3.09Å
268Q34.6Very low37Very low133 Ų133152.4 Ų152.462%0.62177%0.768SS**  trans-71.790.4166.3-68.5-173.37.300107.6E266 D270E266-Q268 HydrophobicContact CB-CG 4.17Å; E266-Q268 PolarHBondContact O-N 2.89Å; E266-Q268 PolarHBondContact OE2-NE2 2.99Å; Q268-D270 PolarHBondContact O-N 3.08Å
269T33.9Very low36.4Very low114 Ų114153.6 Ų153.670%0.69978%0.776SS**  trans-68.573.4163.741.30000109.9V267 H271V267-T269 VanDerWaalsContact C-N 3.28Å; V267-T269 HydrophobicContact CG1-CG2 4.11Å; V267-T269 PolarHBondContact O-N 3.09Å; T269-H271 PolarHBondContact O-N 3.14Å
270D36.7Very low36Very low126 Ų126147.6 Ų147.667%0.67477%0.771SS**  trans-74.7106.8168.9-93.7-4.1000109.7Q268 Y272Q268-D270 PolarHBondContact O-N 3.08Å; D270-Y272 PolarHBondContact O-N 3.28Å
271H36.8Very low36.5Very low171 Ų171148.3 Ų148.379%0.79278%0.776SS**  trans-61.398.4177-99.3-87000111.2T269 T273T269-H271 PolarHBondContact O-N 3.14Å; H271-T273 PolarHBondContact O-N 3.18Å
272Y37.5Very low36.9Very low225 Ų225148.8 Ų148.888%0.88278%0.779SS**  trans-6583.2161.2-85.9-84.3000110.6D270 R274D270-Y272 PolarHBondContact O-N 3.28Å; Y272-R274 PolarHBondContact O-N 2.89Å
273T37.8Very low37.2Very low118 Ų118144.3 Ų144.372%0.72478%0.78SS**  trans-75.278.6169.5-56.30000108.9H271 Q275H271-T273 PolarHBondContact O-N 3.18Å; T273-Q275 PolarHBondContact O-N 3.08Å; T273-Q275 VanDerWaalsContact O-N 3.11Å
274R39.6Very low37.6Very low235 Ų235139.1 Ų139.189%0.88778%0.776SS**  trans-70.9104.4173.9-166.5-179.9-170-151.52.6108.7Y272 R276Y272-R274 PolarHBondContact O-N 2.89Å; R274-R276 PolarHBondContact O-N 2.85Å; R274-R276 VanDerWaalsContact O-N 3.13Å
275Q40.3Very low38.3Very low182 Ų182138.7 Ų138.785%0.8578%0.776SS**  trans-54.3119.8174.3-77-177.9-22.100110.3T273T273-Q275 PolarHBondContact O-N 3.08Å; T273-Q275 VanDerWaalsContact O-N 3.11Å
276R32.5Very low38.6Very low228 Ų228142 Ų14286%0.8678%0.782SS**  trans-94106.4174.3176-172.3-86.6-151.1-4.2108.3R274R274-R276 PolarHBondContact O-N 2.85Å; R274-R276 VanDerWaalsContact O-N 3.13Å
277T44.1Very low38.8Very low136 Ų136140.6 Ų140.683%0.83478%0.784SS**  trans-83.5142.9160.545.30000109.7
278T35.3Very low38.9Very low130 Ų130139.8 Ų139.880%0.79879%0.79SS**  trans-96.3136.4-168.244.20000112.3
279S43.7Very low39.2Very low125 Ų125136.9 Ų136.987%0.87480%0.796SS**  trans-153.5149.6145.943.10000109.1
280S37.7Very low39.4Very low112 Ų112137.7 Ų137.778%0.78381%0.805SS**  trans-114.7-178.2-160.549.80000112.6
281S42.4Very low39.6Very low115 Ų115138.9 Ų138.980%0.80481%0.809SS**  trans82.5148.6-179.981.50000116
282S38.1Very low39.9Very low118 Ų118137.1 Ų137.183%0.82581%0.805SS**  cis-178.1141.3-43.544.30000109.7
283G40.5Very low40Very low81 Ų81132.9 Ų132.984%0.83580%0.797SS**  trans94.1146.2170.100000114.5
284A39Very low40.1Very low99 Ų99134.2 Ų134.282%0.81880%0.8SS**  cis176.6164-13.900000106.2
285S46Very low40.2Very low91 Ų91128.7 Ų128.764%0.63680%0.796SS**  trans98.1107.2146.1-167.70000122.3
286Q42.8Very low40Very low177 Ų177127.5 Ų127.583%0.82780%0.795SS**  trans73.7150.6135.4-64.7-177.973.100120.8
287T38Very low41.1Very low117 Ų117122 Ų12272%0.71879%0.789SS**  cis-172.5150.9-13.2-880000112.2
288A40.3Very low41.5Very low102 Ų102120.3 Ų120.384%0.84378%0.78SS**  trans66.3154.216000000122.2
289G40.7Very low41.8Very low72 Ų72119.1 Ų119.174%0.74278%0.778SS**  cis157.3124-15.700000118.5
290C38.2Very low41.8Very low132 Ų132117.7 Ų117.789%0.89277%0.768SS**  trans62174.5162-53.80000119.2
291I40.6Very low41.9Very low150 Ų150119.5 Ų119.577%0.76977%0.769SS**  cis-144.512412.3-75.9-179.6000108.8
292I42.9Very low41.7Very low135 Ų135120.6 Ų120.669%0.69277%0.765SS**  59.8133.295.313.6166.5000123.1
293D39.7Very low41.7Very low136 Ų136122.5 Ų122.573%0.72776%0.764SS**  trans66.8150.2144.6-65.5-13.5000122.7
294D40.1Very low41.5Very low145 Ų145121.5 Ų121.578%0.77576%0.755SS**  cis-169.3177.8-13.9-143.1-21.8000112.7
295C40.5Very low41.3Very low120 Ų120123.1 Ų123.181%0.81176%0.755SS**  trans90.7132.9156.8-66.30000125.8
296D37.9Very low40.7Very low157 Ų157126 Ų12684%0.8476%0.763SS**  trans-109.4-164.6175.3-97.6-43000111.3
297P55.7Low40.2Very low112 Ų112127.9 Ų127.973%0.72776%0.764SS**  cis-130.8-130.2-49.140.1-19.6000110.3
298P51.5Low40.3Very low100 Ų100128.5 Ų128.565%0.64977%0.77SS**  cis-131.9177.1-42.239.2-22.2000117
299S42.1Very low39.9Very low106 Ų106127.1 Ų127.174%0.74177%0.766SS**  trans88.6145.7137.666.80000126.7
300S44Very low39.6Very low95 Ų95129.4 Ų129.466%0.66477%0.769SS**  trans83.4109.9152.652.90000124.6
301D40Very low39.6Very low150 Ų150130.5 Ų130.580%0.80276%0.764SS**  90.5129.8122.8-53.7-12.4000126
302D37.7Very low39Very low138 Ų138130.6 Ų130.674%0.73877%0.766SS**  trans78.4115.4144.5-80.4-9.3000127.1
303I38.1Very low38.9Very low157 Ų157131.9 Ų131.981%0.80577%0.773SS**  61.2125.5129.7-56.1165000120.7
304G36.2Very low38.5Very low61 Ų61132.4 Ų132.463%0.62978%0.776SS**  trans144.891142.700000119.6
305T34Very low38.4Very low133 Ų133131.9 Ų131.982%0.81678%0.778SS**  trans23.1142.2144.158.50000123.8
306N32.9Very low38.1Very low151 Ų151131.2 Ų131.281%0.80778%0.781SS**  trans98.1133.2152.8-76.1-34.3000121.3
307Y32.3Very low37.8Very low217 Ų217126.9 Ų126.985%0.85177%0.773SS**  trans-46.9159.5159.9-60.6-86.8000113.2
308P40.1Very low37Very low129 Ų129129.1 Ų129.184%0.83878%0.778SS**  cis-144.4-168.240.939.7-17.1000116.2
309G32.6Very low36.1Very low74 Ų74131 Ų13176%0.76378%0.783SS**  trans-99172.5-174.100000116.7
310C34Very low35.9Very low119 Ų119133.5 Ų133.580%0.80479%0.788SS**  trans178.1168.7174.358.90000107
311I38.5Very low35.5Very low155 Ų155134.2 Ų134.280%0.79579%0.789SS**  cis-160.5161.1-5.3-120.5162.8000107.4
312D27.9Very low35.3Very low152 Ų152134.8 Ų134.881%0.81379%0.792SS**  trans-72.3158.2174.5-64.7-65000114.3
313I40.5Very low35.1Very low163 Ų163133.7 Ų133.784%0.83679%0.79SS**  trans-126.1117167.8-57.9178.5000110.7
314N32.2Very low35.1Very low147 Ų147132 Ų13279%0.78679%0.787SS**  trans-103.3154.8156.6-75.6-55.4000108.8
315T36.8Very low35.2Very low133 Ų133135.8 Ų135.882%0.81680%0.798SS**  trans159.6128.4131.6-71.20000113.4
316A36.1Very low35.1Very low106 Ų106133.1 Ų133.188%0.87680%0.797SS**  trans55.9154.715800000119.6
317G30.6Very low35.1Very low66 Ų66130.7 Ų130.768%0.6880%0.798SS**  cis170.1-176.6-1.800000110.2
318L39.4Very low34.9Very low159 Ų159125.4 Ų125.483%0.83280%0.799SS**  trans8986173.8-61.6146.4000118.9
319D32.8Very low34.5Very low140 Ų140124.5 Ų124.575%0.74980%0.803SS**  44.2118109.2-44.7-13.8000120.9
320N37.9Very low34.3Very low159 Ų159125.7 Ų125.785%0.8581%0.805SS**  -164.3163.4109.9-122-39.5000114.8
321T34.1Very low34.1Very low110 Ų110124.6 Ų124.668%0.67581%0.805SS**  trans-101.8152.3-160.555.10000116
322N36.7Very low34Very low162 Ų162123.7 Ų123.787%0.86681%0.807SS**  -163.4154.5120.9-104.6-22.4000115.5
323T34.4Very low34.2Very low115 Ų115124.7 Ų124.771%0.70681%0.809SS**  trans-97.3154.6-162.949.60000115.7
324T38.2Very low33.7Very low121 Ų121121.2 Ų121.274%0.74280%0.804SS**  169.5102.8119.437.80000111.2
325T36.4Very low33.5Very low140 Ų140119.5 Ų119.586%0.85980%0.804SS**  78.5127.296.456.60000118.1
326G33.6Very low33.2Very low77 Ų77125.1 Ų125.179%0.79481%0.81SS**  trans118.784.3168.800000113.6
327A31Very low33Very low100 Ų100125.4 Ų125.483%0.82681%0.805SS**  92.9110.150.100000114.8
328A29.5Very low33.1Very low106 Ų106131.9 Ų131.988%0.87682%0.818SS**  trans59.1111.6152.900000121.8
329A30.6Very low32.8Very low110 Ų110127.9 Ų127.991%0.90982%0.815SS**  -165.7134.612000000110.1
330A30.3Very low33.1Very low99 Ų99129.3 Ų129.382%0.81882%0.822SS**  trans-112.6156176.900000111.5
331A29.5Very low33Very low97 Ų97131.3 Ų131.380%0.80283%0.829SS**  trans65.688164.600000118.7
332T36.4Very low33.6Very low135 Ų135129.8 Ų129.883%0.82884%0.835SS**  trans-148.3124139.630.80000112.5
333M30.5Very low34Very low174 Ų174134 Ų13486%0.85784%0.839SS**  trans45.7116.3142.4-53.8-145.4-70.200121.9
334A31Very low34.3Very low90 Ų90135.3 Ų135.374%0.74484%0.839SS**  45144.8123.700000122.8
335S27.1Very low34.6Very low110 Ų110133.6 Ų133.677%0.76985%0.845SS**  trans71.772.1156.8-174.30000118.3
336W30.3Very low35Very low252 Ų252132.1 Ų132.196%0.95584%0.841SS**  trans-129.775.5160.2-77.669000111
337S32.4Very low35.6Very low111 Ų111132.1 Ų132.178%0.77683%0.825SS**  trans-147.346.8173.671.70000113.7
338Q33.4Very low36.4Very low202 Ų202131 Ų13194%0.94481%0.805SS**SBendtrans-153147.8154.7-75.5-143.321.800109.9
339G33.4Very low37.2Very low75 Ų75135.1 Ų135.177%0.77380%0.803SS**  trans94.255.2163.200000118.8
340L39Very low38.1Very low170 Ų170134.9 Ų134.989%0.8979%0.791SS**  trans-146.424.2160.7-114.2175.6000115.5
341M35.8Very low38.7Very low201 Ų201136.9 Ų136.999%0.9978%0.778SS**  trans-123.166.1167.3-83.7-168.2174.200110.5
342G46Very low39.9Very low79 Ų79134.7 Ų134.781%0.81476%0.757SS**SBendtrans-116.8-28.3-178.200000116.1
343W45.7Very low40.7Very low249 Ų249134 Ų13494%0.94375%0.752SS**SBendtrans-132.22.2-161.6-134-24.6000117.5
344M41Very low42.1Very low144 Ų144134.8 Ų134.871%0.70975%0.747SS**  trans-97.418.2-177.4-97.1-175.6171.800115.4L348M344-L348 HydrophobicContact CB-CD1 4.33Å
345G43.4Very low43.3Very low84 Ų84133.4 Ų133.487%0.86673%0.726SS**THydrogen-bonded Turntrans-76.3-24.3-171.300000117
346S45.2Very low44.6Very low110 Ų110132.3 Ų132.377%0.76972%0.717SS**THydrogen-bonded Turntrans-114.4-29.5-167.4-162.80000114.8
347T46.7Very low45.5Very low76 Ų76126.7 Ų126.747%0.46670%0.701SS.*THydrogen-bonded Turntrans-84-25.1-172.9460000114.7K349 T350 Y351T347-K349 PolarHBondContact O-N 3.01Å; T347-T350 PolarHBondContact O-N 2.8Å; T347-T350 VanDerWaalsContact O-N 3.13Å; T347-Y351 VanDerWaalsContact O-CD2 3.3Å; T347-Y351 WeakPolarHBondContact O-CD2 2.96Å
348L47Very low46.4Very low77 Ų77129 Ų12940%0.40370%0.699SS.*Hα-helixtrans-67.1-17.6-172.8-73.3172.2000114.8M344 T350M344-L348 HydrophobicContact CB-CD1 4.33Å; L348-T350 VanDerWaalsContact C-N 3.28Å; L348-T350 PolarHBondContact O-N 2.97Å
349K46.9Very low47.5Very low193 Ų193121.8 Ų121.884%0.83967%0.669SS**Hα-helixtrans-67.5-26173.1-79.3-168.8174-173.50113.3T347 S352T347-K349 PolarHBondContact O-N 3.01Å; K349-S352 PolarHBondContact O-OG 2.88Å
350T48.8Very low48.4Very low105 Ų105119.6 Ų119.664%0.64464%0.642SS**Hα-helixtrans-87.5-26.1-179.5-46.70000112.2T347 L348T347-T350 PolarHBondContact O-N 2.8Å; T347-T350 VanDerWaalsContact O-N 3.13Å; L348-T350 VanDerWaalsContact C-N 3.28Å; L348-T350 PolarHBondContact O-N 2.97Å
351Y43.2Very low48.8Very low141 Ų141116.9 Ų116.955%0.55363%0.625SS**Hα-helixtrans-91.2-4-177-68.3-72.4000114.9T347 V353 Y354T347-Y351 VanDerWaalsContact O-CD2 3.3Å; T347-Y351 WeakPolarHBondContact O-CD2 2.96Å; Y351-V353 PolarHBondContact O-N 2.87Å; Y351-V353 VanDerWaalsContact O-N 3.14Å; Y351-Y354 PolarHBondContact O-N 2.88Å; Y351-Y354 VanDerWaalsContact O-N 3.08Å
352S53.7Low49.3Very low51 Ų51112.5 Ų112.536%0.35760%0.604SS.*G310 helixtrans-59.7-23.1176.855.90000113.7K349 Y354 L355K349-S352 PolarHBondContact O-OG 2.88Å; S352-Y354 VanDerWaalsContact C-N 3.25Å; S352-Y354 PolarHBondContact O-N 2.84Å; S352-L355 PolarHBondContact O-N 2.6Å
353V54.7Low49.2Very low120 Ų120113.8 Ų113.873%0.72759%0.587SS**G310 helixtrans-66.2-23.4176.3-176.30000112.9Y351Y351-V353 PolarHBondContact O-N 2.87Å; Y351-V353 VanDerWaalsContact O-N 3.14Å
354Y60.1Low49.1Very low191 Ų191105 Ų10575%0.74957%0.568SS**G310 helixtrans-101.64.1-178.2-66.7-81.2000113.9Y351 S352Y351-Y354 PolarHBondContact O-N 2.88Å; Y351-Y354 VanDerWaalsContact O-N 3.08Å; S352-Y354 VanDerWaalsContact C-N 3.25Å; S352-Y354 PolarHBondContact O-N 2.84Å
355L55.1Low49.5Very low60 Ų60100.4 Ų100.431%0.31455%0.545SS..SBendtrans-87134.3178.2-67.5175.3000110.5S352 V359 F363S352-L355 PolarHBondContact O-N 2.6Å; L355-V359 HydrophobicContact CB-CB 4.27Å; L355-V359 HydrophobicContact CB-CG1 4.34Å; L355-V359 HydrophobicContact CD1-CG1 4.26Å; L355-V359 HydrophobicContact CD2-CG1 4Å; L355-V359 HydrophobicContact CG-CG1 4.44Å; L355-F363 HydrophobicContact CD1-CB 4.28Å; L355-F363 HydrophobicContact CD1-CD2 3.66Å; L355-F363 HydrophobicContact CD1-CE2 4.21Å; L355-F363 HydrophobicContact CD1-CG 4.06Å
356P54.9Low50.1Low87 Ų87100.8 Ų100.857%0.56553%0.527SS*.  trans-52.5147.9172.5-25.533.8000111.3Q358 V359 S360P356-Q358 PolarHBondContact O-N 3.16Å; P356-V359 HydrophobicContact CB-CG2 4.44Å; P356-V359 CarbonylContact O-C 3.43Å; P356-V359 WeakPolarHBondContact O-CA 3.18Å; P356-V359 PolarHBondContact O-N 2.71Å; P356-S360 PolarHBondContact O-N 3.03Å
357H48.4Very low51.3Low135 Ų135105.4 Ų105.463%0.62553%0.527SS*.Hα-helixtrans-50.6-38-169.9-165.9-22.1000114.3V359 S360 E361H357-V359 VanDerWaalsContact C-N 3.35Å; H357-V359 PolarHBondContact O-N 3.43Å; H357-S360 WeakPolarHBondContact CA-OG 3.46Å; H357-S360 PolarHBondContact O-OG 3.1Å; H357-S360 VanDerWaalsContact O-OG 3.07Å; H357-E361 IonicContact CE1-OE1 3.87Å; H357-E361 PolarHBondContact CE1-OE1 3.15Å; H357-E361 IonicContact ND1-OE1 3.31Å; H357-E361 WeakPolarHBondContact O-CB 3.32Å; H357-E361 WeakPolarHBondContact O-CG 3.4Å; H357-E361 PolarHBondContact O-N 2.99Å
358Q52.2Low53.2Low158 Ų158102.9 Ų102.974%0.73852%0.515SS*.Hα-helixtrans-66.2-34.7176.6-64.2166.3-10.500112.9P356 I362P356-Q358 PolarHBondContact O-N 3.16Å; Q358-I362 WeakPolarHBondContact O-CD1 3.2Å; Q358-I362 VanDerWaalsContact O-CG1 3.3Å; Q358-I362 WeakPolarHBondContact O-CG1 3.24Å; Q358-I362 PolarHBondContact O-N 2.99Å
359V56Low55.3Low51 Ų51101.1 Ų101.131%0.30950%0.504SS..Hα-helixtrans-84.6-38.2178.9-171.40000110.6L355 P356 H357 E361 I362 F363L355-V359 HydrophobicContact CB-CB 4.27Å; L355-V359 HydrophobicContact CB-CG1 4.34Å; L355-V359 HydrophobicContact CD1-CG1 4.26Å; L355-V359 HydrophobicContact CD2-CG1 4Å; L355-V359 HydrophobicContact CG-CG1 4.44Å; P356-V359 HydrophobicContact CB-CG2 4.44Å; P356-V359 CarbonylContact O-C 3.43Å; P356-V359 WeakPolarHBondContact O-CA 3.18Å; P356-V359 PolarHBondContact O-N 2.71Å; H357-V359 VanDerWaalsContact C-N 3.35Å; H357-V359 PolarHBondContact O-N 3.43Å; V359-E361 VanDerWaalsContact C-N 3.29Å; V359-E361 PolarHBondContact O-N 2.76Å; V359-I362 WeakPolarHBondContact O-CB 3.31Å; V359-I362 PolarHBondContact O-N 2.87Å; V359-I362 VanDerWaalsContact O-N 3.1Å; V359-F363 HydrophobicContact CG1-CD2 3.9Å; V359-F363 HydrophobicContact CG1-CE2 3.9Å; V359-F363 WeakPolarHBondContact O-CD2 3.41Å; V359-F363 PolarHBondContact O-N 2.99Å
360S53.5Low57.5Low30 Ų3091.9 Ų91.921%0.2146%0.464CS..Hα-helixtrans-62-37.8172.969.50000111.1P356 H357 I362 F363 A364P356-S360 PolarHBondContact O-N 3.03Å; H357-S360 WeakPolarHBondContact CA-OG 3.46Å; H357-S360 PolarHBondContact O-OG 3.1Å; H357-S360 VanDerWaalsContact O-OG 3.07Å; S360-I362 PolarHBondContact O-N 2.94Å; S360-F363 PolarHBondContact O-N 3.25Å; S360-A364 WeakPolarHBondContact O-CA 3.29Å; S360-A364 WeakPolarHBondContact O-CB 3.43Å; S360-A364 PolarHBondContact O-N 3.19Å
361E45.7Very low59.7Low112 Ų11290 Ų9052%0.52345%0.445SS..Hα-helixtrans-61.7-36.8170.6-79.9-174.7169.700113.6H357 V359 F363 Q365H357-E361 IonicContact CE1-OE1 3.87Å; H357-E361 PolarHBondContact CE1-OE1 3.15Å; H357-E361 IonicContact ND1-OE1 3.31Å; H357-E361 WeakPolarHBondContact O-CB 3.32Å; H357-E361 WeakPolarHBondContact O-CG 3.4Å; H357-E361 PolarHBondContact O-N 2.99Å; V359-E361 VanDerWaalsContact C-N 3.29Å; V359-E361 PolarHBondContact O-N 2.76Å; E361-F363 VanDerWaalsContact C-N 3.33Å; E361-Q365 WeakPolarHBondContact O-CB 3.32Å; E361-Q365 PolarHBondContact O-N 3.35Å; E361-Q365 VanDerWaalsContact O-N 3.17Å
362I46.8Very low62.1Low110 Ų11083.3 Ų83.356%0.56442%0.419SS*.Hα-helixtrans-66.3-35.6175.7-69.6163.7000111.4Q358 V359 S360Q358-I362 WeakPolarHBondContact O-CD1 3.2Å; Q358-I362 VanDerWaalsContact O-CG1 3.3Å; Q358-I362 WeakPolarHBondContact O-CG1 3.24Å; Q358-I362 PolarHBondContact O-N 2.99Å; V359-I362 WeakPolarHBondContact O-CB 3.31Å; V359-I362 PolarHBondContact O-N 2.87Å; V359-I362 VanDerWaalsContact O-N 3.1Å; S360-I362 PolarHBondContact O-N 2.94Å
363F43.6Very low63.9Low105 Ų10587.7 Ų87.746%0.46143%0.428SS..Hα-helixtrans-88.2-28.1179.4-81.1-84.7000114.3L355 V359 S360 E361 Q365L355-F363 HydrophobicContact CD1-CB 4.28Å; L355-F363 HydrophobicContact CD1-CD2 3.66Å; L355-F363 HydrophobicContact CD1-CE2 4.21Å; L355-F363 HydrophobicContact CD1-CG 4.06Å; V359-F363 HydrophobicContact CG1-CD2 3.9Å; V359-F363 HydrophobicContact CG1-CE2 3.9Å; V359-F363 WeakPolarHBondContact O-CD2 3.41Å; V359-F363 PolarHBondContact O-N 2.99Å; S360-F363 PolarHBondContact O-N 3.25Å; E361-F363 VanDerWaalsContact C-N 3.33Å; F363-Q365 VanDerWaalsContact C-N 3.35Å
364A43.6Very low65.6Low64 Ų6482.4 Ų82.453%0.52940%0.395SS..SBendtrans-89.11.1178.400000113.2S360 D366S360-A364 WeakPolarHBondContact O-CA 3.29Å; S360-A364 WeakPolarHBondContact O-CB 3.43Å; S360-A364 PolarHBondContact O-N 3.19Å; A364-D366 PolarHBondContact O-N 2.93Å
365Q50.2Low66.8Low49 Ų4976 Ų7623%0.22938%0.377CS..SBendtrans-66.5103.4176.9-153.1146.466.500109.9R221 E361 F363 R367R221-Q365 HydrophobicContact CB-CG 4Å; R221-Q365 VanDerWaalsContact CD-CD 3.49Å; R221-Q365 HydrophobicContact CG-CG 3.79Å; R221-Q365 VanDerWaalsContact CZ-NE2 3.28Å; R221-Q365 VanDerWaalsContact CZ-OE1 3.31Å; E361-Q365 WeakPolarHBondContact O-CB 3.32Å; E361-Q365 PolarHBondContact O-N 3.35Å; E361-Q365 VanDerWaalsContact O-N 3.17Å; F363-Q365 VanDerWaalsContact C-N 3.35Å; Q365-R367 PolarHBondContact O-N 2.86Å
366D55.6Low67.4Low91 Ų9181.6 Ų81.649%0.48740%0.395SS..  trans-50.9104.4-158.1-74.4-54.4000114F220 A364F220-D366 HydrophobicContact CD1-CB 4.23Å; F220-D366 HydrophobicContact CE1-CB 4.48Å; A364-D366 PolarHBondContact O-N 2.93Å
367R70.9Confident67.6Low207 Ų20780.1 Ų80.178%0.78139%0.39SS*.  trans-58.8141.8162.3-62.5-177.9-177-176.11.1107.4Q365 F369Q365-R367 PolarHBondContact O-N 2.86Å; R367-F369 PolarHBondContact O-N 3.27Å
368A85.7Confident67.2Low24 Ų2478.1 Ų78.120%0.19839%0.391CS..  trans-49.4126179.900000111H252 I253 F254 A370H252-A368 HydrophobicContact CB-CB 3.83Å; I253-A368 CarbonylContact O-C 3.55Å; F254-A368 HydrophobicContact CD1-CB 4.13Å; F254-A368 HydrophobicContact CE1-CB 3.86Å; F254-A368 HydrophobicContact CZ-CB 4.32Å; A368-A370 WeakPolarHBondContact CB-O 3.39Å; A368-A370 PolarHBondContact O-N 3.29Å
369F91.7Very high66.6Low39 Ų3976.3 Ų76.317%0.17139%0.391CS..SBendtrans-51.6-43.9178.5164.6-100.5000111.1Y241 I253 K255 R367 G458 G459Y241-F369 HydrophobicContact CD1-CD1 4.12Å; Y241-F369 HydrophobicContact CD1-CE1 4.43Å; Y241-F369 AromaticContact CE1-CD1 3.59Å; Y241-F369 HydrophobicContact CE1-CD1 3.59Å; Y241-F369 AromaticContact CE1-CE1 3.54Å; Y241-F369 HydrophobicContact CE1-CE1 3.54Å; Y241-F369 HydrophobicContact CE1-CG 4.35Å; Y241-F369 HydrophobicContact CE1-CZ 4.27Å; I253-F369 PolarHBondContact O-N 2.82Å; K255-F369 HydrophobicContact CB-CB 3.85Å; K255-F369 HydrophobicContact CB-CD2 4.33Å; K255-F369 HydrophobicContact CB-CG 4.02Å; K255-F369 HydrophobicContact CD-CD2 4.02Å; K255-F369 HydrophobicContact CD-CE2 4.21Å; K255-F369 HydrophobicContact CD-CG 4.44Å; R367-F369 PolarHBondContact O-N 3.27Å; F369-G458 VanDerWaalsContact CZ-CA 3.4Å; F369-G458 VanDerWaalsContact CZ-N 3.29Å; F369-G458 CarbonylContact O-C 3.52Å; F369-G458 WeakPolarHBondContact O-CA 3.45Å; F369-G459 PolarHBondContact O-N 3.48Å
370A93.7Very high65.5Low0 Ų081 Ų810%041%0.414CS..EExtended strand (participates in β ladder)trans-136.4162.1169.100000111.3I253 A368 I453 G459I253-A370 HydrophobicContact CB-CB 4.16Å; I253-A370 HydrophobicContact CD1-CB 4.11Å; I253-A370 PolarHBondContact N-O 3.14Å; I253-A370 PolarHBondContact O-N 2.88Å; I253-A370 VanDerWaalsContact O-N 3.08Å; A368-A370 WeakPolarHBondContact CB-O 3.39Å; A368-A370 PolarHBondContact O-N 3.29Å; A370-I453 HydrophobicContact CB-CG2 3.74Å; A370-G459 CarbonylContact C-O 3.6Å; A370-G459 WeakPolarHBondContact CA-O 3.39Å; A370-G459 VanDerWaalsContact CB-O 3.29Å; A370-G459 WeakPolarHBondContact CB-O 3.3Å
371Y93.6Very high64.4Low66 Ų6683 Ų8326%0.25943%0.428SS..EExtended strand (participates in β ladder)trans-145154.3171.770.8-87.7000110.5V251 R373 G459 E460 G461V251-Y371 CarbonylContact O-C 3.54Å; V251-Y371 WeakPolarHBondContact O-CA 3.06Å; Y371-R373 HydrophobicContact CD2-CG 4.28Å; Y371-R373 HydrophobicContact CE2-CG 4.02Å; Y371-R373 PolarHBondContact OH-NH2 2.92Å; Y371-G459 PolarHBondContact N-O 3.18Å; Y371-E460 HydrophobicContact CD2-CG 4.42Å; Y371-E460 HydrophobicContact CE1-CB 4.12Å; Y371-E460 HydrophobicContact CE2-CB 4.09Å; Y371-E460 VanDerWaalsContact CE2-CD 3.49Å; Y371-E460 HydrophobicContact CE2-CG 3.77Å; Y371-E460 CarbonylContact O-C 3.54Å; Y371-E460 WeakPolarHBondContact O-CA 3.33Å; Y371-E460 PolarHBondContact OH-OE2 2.92Å; Y371-G461 PolarHBondContact O-N 2.67Å
372A93.3Very high63.7Low0 Ų084 Ų840%044%0.444CS..EExtended strand (participates in β ladder)trans-123.6140.3172.700000110T250 V251 L439 F451T250-A372 WeakPolarHBondContact CA-O 3.31Å; V251-A372 PolarHBondContact N-O 2.94Å; V251-A372 PolarHBondContact O-N 3.26Å; A372-L439 HydrophobicContact CB-CD2 3.48Å; A372-L439 VanDerWaalsContact CB-CD2 3.48Å; A372-F451 HydrophobicContact CB-CB 4.48Å; A372-F451 HydrophobicContact CB-CD1 3.85Å; A372-F451 HydrophobicContact CB-CD2 3.93Å; A372-F451 HydrophobicContact CB-CE1 3.95Å; A372-F451 HydrophobicContact CB-CE2 4.03Å; A372-F451 HydrophobicContact CB-CG 3.85Å; A372-F451 HydrophobicContact CB-CZ 4.04Å
373R91.9Very high63.1Low143 Ų14387.2 Ų87.254%0.5445%0.454SS..EExtended strand (participates in β ladder)trans-100.8122.7171.3-61.9-174-157.1-139.8-3.5109.8T250 Y371 F451 E460T250-R373 HydrophobicContact CG2-CG 4.5Å; Y371-R373 HydrophobicContact CD2-CG 4.28Å; Y371-R373 HydrophobicContact CE2-CG 4.02Å; Y371-R373 PolarHBondContact OH-NH2 2.92Å; R373-F451 VanDerWaalsContact O-CE1 3.29Å; R373-F451 WeakPolarHBondContact O-CE1 3.46Å; R373-F451 WeakPolarHBondContact O-CZ 3.3Å; R373-E460 WeakPolarHBondContact CD-OE1 3.31Å; R373-E460 VanDerWaalsContact CG-OE1 3.25Å; R373-E460 WeakPolarHBondContact CG-OE1 3.11Å; R373-E460 IonicContact CZ-OE1 3.82Å; R373-E460 IonicContact NE-OE1 2.95Å; R373-E460 PolarHBondContact NE-OE1 2.8Å; R373-E460 IonicContact NE-OE2 3.05Å
374I90.4Very high62.3Low9 Ų993 Ų935%0.04647%0.473CS..PPolyproline II helixtrans-78.2129.4176-59.9166.1000108.6E249 V251 Y376 K426 V441E249-I374 HydrophobicContact CB-CB 4.15Å; E249-I374 WeakPolarHBondContact O-CB 3.44Å; E249-I374 WeakPolarHBondContact O-CG1 3.19Å; E249-I374 PolarHBondContact O-N 2.87Å; V251-I374 HydrophobicContact CG2-CD1 4.11Å; I374-Y376 PolarHBondContact O-N 2.71Å; I374-K426 HydrophobicContact CD1-CD 3.22Å; I374-V441 HydrophobicContact CD1-CG1 3.76Å; I374-V441 HydrophobicContact CG1-CG1 4.34Å
375P86.7Confident61.7Low56 Ų5695 Ų9536%0.36448%0.481SS..PPolyproline II helixtrans-58.8134.3174-23.533.6000111.7A377 L463P375-A377 PolarHBondContact O-N 2.83Å; P375-A377 VanDerWaalsContact O-N 3.07Å; P375-L463 HydrophobicContact CG-CD2 3.63Å
376Y67.6Low61Low178 Ų17899.4 Ų99.470%0.69851%0.514SS*.  trans-64.1108.3170.6-78.6-87.5000110.5E249 I374 S378E249-Y376 HydrophobicContact CG-CD1 4.42Å; E249-Y376 HydrophobicContact CG-CD2 4.4Å; E249-Y376 HydrophobicContact CG-CE1 4.03Å; E249-Y376 HydrophobicContact CG-CE2 3.98Å; E249-Y376 PolarHBondContact OE1-OH 3.11Å; E249-Y376 VanDerWaalsContact OE2-CE2 3.25Å; E249-Y376 WeakPolarHBondContact OE2-CE2 3.44Å; E249-Y376 PolarHBondContact OE2-OH 3.16Å; I374-Y376 PolarHBondContact O-N 2.71Å; Y376-S378 PolarHBondContact O-N 3.42Å
377A59.1Low59.9Low55 Ų5597.9 Ų97.946%0.45552%0.52SS..  trans-75.7107163.800000109.2P375 V379 L447P375-A377 PolarHBondContact O-N 2.83Å; P375-A377 VanDerWaalsContact O-N 3.07Å; A377-V379 PolarHBondContact O-N 3.11Å; A377-V379 VanDerWaalsContact O-N 3.16Å; A377-L447 HydrophobicContact CB-CD1 3.88Å
378S39Very low58.1Low93 Ų9394.3 Ų94.365%0.6553%0.527SS*.  trans-65.3114.1168.4-179.90000109.1Y376 N380Y376-S378 PolarHBondContact O-N 3.42Å; S378-N380 PolarHBondContact O-N 3.18Å
379V40.5Very low55.5Low121 Ų12196.9 Ų96.973%0.73356%0.555SS**THydrogen-bonded Turntrans-69.53.2-169.1-145.10000113.7A377A377-V379 PolarHBondContact O-N 3.11Å; A377-V379 VanDerWaalsContact O-N 3.16Å
380N32.2Very low52.6Low148 Ų148100 Ų10079%0.79158%0.582SS**THydrogen-bonded Turntrans-118.216.6-167.2-76-6.5000115.5S378S378-N380 PolarHBondContact O-N 3.18Å
381S31.3Very low49.8Very low73 Ų73106.3 Ų106.351%0.5162%0.623SS.*  trans-105.2118.817359.70000112.5F383S381-F383 PolarHBondContact O-N 3.35Å
382P31.4Very low46.9Very low132 Ų132108.5 Ų108.586%0.85764%0.643SS**  trans-72.896.917329-32.3000109.4R384P382-R384 PolarHBondContact O-N 2.8Å
383F32.9Very low43.8Very low178 Ų178114.4 Ų114.478%0.78168%0.679SS**PPolyproline II helixtrans-70.7121.8-176.3-123.9-89.7000111.8S381S381-F383 PolarHBondContact O-N 3.35Å
384R27.8Very low40.9Very low226 Ų226115.4 Ų115.485%0.85369%0.692SS**PPolyproline II helixtrans-63.8138.5178.3-166.1179.3-171.7-151.63.1110.4P382P382-R384 PolarHBondContact O-N 2.8Å
385P30.6Very low37.9Very low108 Ų108120 Ų12070%0.70172%0.72SS**PPolyproline II helixtrans-63.6148.7178.426.2-34.7000111.5G387P385-G387 PolarHBondContact O-N 2.99Å
386P36.2Very low35.3Very low140 Ų140123.6 Ų123.691%0.90974%0.744SS**  trans-76.786.8-174.731.2-35.1000111.8
387G31.2Very low33.4Very low60 Ų60121.2 Ų121.262%0.61975%0.748SS**  trans-94.5119.1159.900000110.3P385P385-G387 PolarHBondContact O-N 2.99Å
388S33.5Very low32.1Very low132 Ų132122.4 Ų122.492%0.92377%0.765SS**SBendtrans44.689.9166.961.50000117.1
389G31.4Very low31.6Very low77 Ų77127 Ų12779%0.79478%0.777SS**  trans-168130.9167.400000112.5
390S31.1Very low31Very low105 Ų105129.8 Ų129.873%0.73479%0.786SS**  trans-61.3154.3175.7-59.20000112V392S390-V392 PolarHBondContact O-N 3.15Å
391P33.3Very low31Very low132 Ų132128.9 Ų128.986%0.85779%0.786SS**  trans-63.6120.8-179.126.1-34.6000111.3
392V32.8Very low30.8Very low112 Ų112131.9 Ų131.968%0.67980%0.797SS**  trans-89.9113.5174.4-179.50000109.3S390 M394S390-V392 PolarHBondContact O-N 3.15Å; V392-M394 HydrophobicContact CG1-CE 3.88Å; V392-M394 HydrophobicContact CG1-SD 4.4Å; V392-M394 PolarHBondContact O-N 3.08Å
393T28.1Very low31Very low125 Ų125133.3 Ų133.377%0.76780%0.796SS**  trans-67.8119.3168.3-57.70000109.5
394M32.4Very low30.9Very low163 Ų163131.4 Ų131.480%0.80379%0.794SS**  trans-95.6108174.2-71.7-67.2178.100110.5V392V392-M394 HydrophobicContact CG1-CE 3.88Å; V392-M394 HydrophobicContact CG1-SD 4.4Å; V392-M394 PolarHBondContact O-N 3.08Å
395T27.8Very low31.1Very low105 Ų105131.6 Ų131.664%0.64480%0.796SS**  trans-78.9134.8169.243.10000110.8T397T395-T397 PolarHBondContact O-N 3.15Å; T395-T397 VanDerWaalsContact O-N 3.07Å
396P31.3Very low31.3Very low133 Ų133132.3 Ų132.386%0.86480%0.798SS**  trans-82.986.2-179.333.3-34.1000111.5
397T27.8Very low31Very low127 Ų127128.9 Ų128.978%0.77979%0.788SS**  trans-135.8116.3166.351.80000108.9T395T395-T397 PolarHBondContact O-N 3.15Å; T395-T397 VanDerWaalsContact O-N 3.07Å
398G31.3Very low31.3Very low80 Ų80131.9 Ų131.983%0.82580%0.8SS**  trans-170.498.4-177.700000112
399E27.9Very low31Very low189 Ų189132.2 Ų132.288%0.88380%0.797SS**  trans-64.8147.1173.4-66.3167.2110.600111.5V401E399-V401 PolarHBondContact O-N 3.35Å
400L28.9Very low31.2Very low180 Ų180133.9 Ų133.994%0.94279%0.794SS**  trans-75.9100.2171.2-82.7163.9000110.2N402L400-N402 PolarHBondContact O-N 2.87Å
401V32.5Very low31.4Very low129 Ų129134.4 Ų134.478%0.78280%0.797SS**  trans-80.9110.4167.6-172.70000108.9E399E399-V401 PolarHBondContact O-N 3.35Å
402N27.7Very low31.4Very low137 Ų137135.7 Ų135.773%0.73380%0.795SS**  trans-87.9124.4-177.4-164.212.1000110.5L400L400-N402 PolarHBondContact O-N 2.87Å
403L35.5Very low31.3Very low161 Ų161136.1 Ų136.184%0.84380%0.801SS**  trans-113110.2176.4-94.4167.2000110.4
404N30Very low31.3Very low139 Ų139139.6 Ų139.674%0.74381%0.808SS**  trans-66.9138178.3-63.2-46.2000111.7
405Y31.5Very low31.1Very low229 Ų229135.7 Ų135.790%0.89881%0.81SS**  trans-134.7147.9151.5-160.2-98.3000110.6
406V35.7Very low31.1Very low123 Ų123135.3 Ų135.375%0.74581%0.811SS**  trans-105.1133.5-155.91730000112.3
407G29.8Very low31Very low68 Ų68137.2 Ų137.270%0.70181%0.813SS**  trans72.8101.9139.100000119.5
408S36.1Very low30.9Very low124 Ų124139.5 Ų139.587%0.86782%0.817SS**  177.5131.111653.40000111.2
409T29Very low30.7Very low138 Ų138144.5 Ų144.585%0.84782%0.819SS**  trans-100.6151168.453.10000109.4
410P34.8Very low30.6Very low113 Ų113143 Ų14373%0.73482%0.816SS**  -152166.794.438-19.8000117.5
411S34.7Very low30.6Very low116 Ų116139.4 Ų139.481%0.81181%0.806SS**  trans73.2128.2158.6690000119.9
412I33.7Very low30.3Very low159 Ų159137.1 Ų137.182%0.81579%0.794SS**  trans-115.6126.5177.8-62.8168.1000108.6
413P31.5Very low30.7Very low121 Ų121132.5 Ų132.579%0.78678%0.779SS**  trans-87.1123.4155.8-3.322.5000109.5
414Q28.2Very low31.6Very low198 Ų198126.4 Ų126.493%0.92575%0.746SS**  trans-69.1131.9166.9-71.1171.1-54.400109.4
415G26.9Very low33.6Very low81 Ų81123.6 Ų123.684%0.83573%0.725SS**  trans117.969.2165.300000116.5
416S29Very low36.3Very low97 Ų97112.9 Ų112.968%0.67868%0.683SS**  trans-142.2129.9146.365.60000110.7M418S416-M418 PolarHBondContact O-N 2.97Å; S416-M418 VanDerWaalsContact O-N 3.15Å
417L27.9Very low39.1Very low172 Ų172107 Ų10790%0.90165%0.648SS**  trans-69.7104.7169.9-173.282.9000106.6Q419L417-Q419 PolarHBondContact O-N 2.88Å
418M26.6Very low42.3Very low176 Ų176103.9 Ų103.987%0.86762%0.615SS**  trans-55109.3-175.8-85-75.5179.900110.8S416S416-M418 PolarHBondContact O-N 2.97Å; S416-M418 VanDerWaalsContact O-N 3.15Å
419Q26.3Very low45.2Very low185 Ų18598 Ų9886%0.86457%0.574SS**PPolyproline II helixtrans-77.6143.9-171.1-171158.4-43.900110.8L417 S421L417-Q419 PolarHBondContact O-N 2.88Å; Q419-S421 PolarHBondContact O-N 2.97Å
420L27.2Very low48.4Very low156 Ų15691.5 Ų91.582%0.81753%0.534SS*.PPolyproline II helixtrans-46.5118.7-170.8-68.4145.4000113.7
421S29Very low51.3Low106 Ų10687 Ų8774%0.74151%0.505SS*.PPolyproline II helixtrans-67134.1165.752.40000110.6Q419Q419-S421 PolarHBondContact O-N 2.97Å
422P26.4Very low54.1Low80 Ų8085.7 Ų85.752%0.51948%0.482SS..PPolyproline II helixtrans-77.1126.7-169.430.1-35.1000112.3
423G35.7Very low56.8Low41 Ų4181.4 Ų81.442%0.42346%0.456SS..  trans167.4144.6173.600000114.9
424Q54.3Low59.7Low33 Ų3382.8 Ų82.815%0.15445%0.453CS..  trans63.753.7161.6-45.3-170.911.800118.3K426Q424-K426 PolarHBondContact O-N 2.87Å
425R71.8Confident62.6Low80 Ų8080.1 Ų80.130%0.30245%0.445SS..  trans-64.2125.8137-69.6-157.3-172.8-58.4-15.4107.7C5 G443 L444C5-R425 PolarHBondContact O-NE 3.17Å; C5-R425 PolarHBondContact O-NH2 3.44Å; C5-R425 PolarHBondContact SG-NE 3.35Å; C5-R425 VanDerWaalsContact SG-NE 3.4Å; R425-G443 WeakPolarHBondContact O-CA 3.34Å; R425-L444 HydrophobicContact CB-CD1 3.65Å; R425-L444 HydrophobicContact CB-CG 3.9Å; R425-L444 HydrophobicContact CG-CD1 4.15Å; R425-L444 PolarHBondContact O-N 2.9Å; R425-L444 VanDerWaalsContact O-N 3.11Å
426K88.5Confident65.7Low3 Ų381 Ų811%0.01343%0.427CS..EExtended strand (participates in β ladder)trans-147145.2-177.249.6175.7171.3-74.90111.2C231 A245 S246 H247 T248 V251 I374 Q424 V441 A442C231-K426 WeakPolarHBondContact CB-O 3.33Å; A245-K426 HydrophobicContact CB-CG 4.35Å; S246-K426 WeakPolarHBondContact O-CE 3.16Å; S246-K426 PolarHBondContact O-NZ 3.13Å; H247-K426 PolarHBondContact O-NZ 3.2Å; T248-K426 WeakPolarHBondContact O-CE 3.38Å; T248-K426 PolarHBondContact O-NZ 3.46Å; V251-K426 HydrophobicContact CG2-CD 4.42Å; I374-K426 HydrophobicContact CD1-CD 3.22Å; Q424-K426 PolarHBondContact O-N 2.87Å; K426-V441 HydrophobicContact CB-CG1 4.28Å; K426-V441 HydrophobicContact CD-CG1 3.85Å; K426-A442 CarbonylContact C-O 3.46Å; K426-A442 WeakPolarHBondContact CA-O 3.48Å; K426-A442 WeakPolarHBondContact CB-O 3.34Å
427V94.5Very high68.8Low0 Ų076.4 Ų76.40%040%0.395CS..EExtended strand (participates in β ladder)trans-100.8149.2163.9-69.30000109.1M1 I17 F19 V441 A442M1-V427 HydrophobicContact CB-CG1 4.41Å; M1-V427 HydrophobicContact CE-CG1 3.57Å; M1-V427 HydrophobicContact CG-CG1 4.36Å; M1-V427 HydrophobicContact SD-CG1 3.92Å; I17-V427 HydrophobicContact CG1-CG2 4.22Å; I17-V427 HydrophobicContact CG2-CG2 4.45Å; I17-V427 WeakPolarHBondContact O-CG1 3.37Å; F19-V427 HydrophobicContact CD2-CB 3.9Å; F19-V427 HydrophobicContact CD2-CG2 3.74Å; F19-V427 HydrophobicContact CE2-CB 3.81Å; F19-V427 HydrophobicContact CE2-CG2 3.52Å; F19-V427 HydrophobicContact CZ-CG2 4.47Å; V427-V441 CarbonylContact O-C 3.43Å; V427-V441 WeakPolarHBondContact O-CA 3.24Å; V427-A442 HydrophobicContact CG2-CB 4.03Å; V427-A442 PolarHBondContact N-O 3.27Å; V427-A442 PolarHBondContact O-N 2.85Å
428A96.5Very high72Confident2 Ų269.6 Ų69.62%0.01736%0.357CS..EExtended strand (participates in β ladder)trans-136.5148.5169.200000109.5S234 V243 A245 V251 L439 I440 V441S234-A428 PolarHBondContact OG-O 2.87Å; V243-A428 HydrophobicContact CG1-CB 3.78Å; A245-A428 HydrophobicContact CB-CB 3.94Å; V251-A428 HydrophobicContact CG1-CB 3.77Å; V251-A428 HydrophobicContact CG2-CB 4.43Å; A428-L439 HydrophobicContact CB-CD1 4.18Å; A428-I440 CarbonylContact C-O 3.59Å; A428-I440 WeakPolarHBondContact CA-O 3.3Å; A428-V441 HydrophobicContact CB-CB 4.46Å; A428-V441 HydrophobicContact CB-CG1 4.36Å; A428-V441 HydrophobicContact CB-CG2 3.98Å
429A97.3Very high75.3Confident0 Ų061.2 Ų61.20%032%0.316CS..EExtended strand (participates in β ladder)trans-147148.617400000110.6F19 Y23 I440F19-A429 HydrophobicContact CD1-CB 4.22Å; F19-A429 HydrophobicContact CD2-CB 3.92Å; F19-A429 HydrophobicContact CE1-CB 3.98Å; F19-A429 HydrophobicContact CE2-CB 3.67Å; F19-A429 HydrophobicContact CG-CB 4.19Å; F19-A429 HydrophobicContact CZ-CB 3.71Å; Y23-A429 HydrophobicContact CD1-CB 3.56Å; Y23-A429 HydrophobicContact CD2-CB 4.44Å; Y23-A429 HydrophobicContact CE1-CB 4.03Å; Y23-A429 HydrophobicContact CG-CB 3.8Å; A429-I440 PolarHBondContact N-O 2.86Å; A429-I440 PolarHBondContact O-N 3.24Å
430L96.4Very high78.7Confident3 Ų352.6 Ų52.62%0.01628%0.276CS..EExtended strand (participates in β ladder)trans-96.2110.4173.2-163.477.2000109.3Y241 V243 I253 P437 L439 I453Y241-L430 HydrophobicContact CD2-CD2 3.61Å; Y241-L430 HydrophobicContact CE2-CD2 4.38Å; Y241-L430 HydrophobicContact CG-CD2 3.89Å; V243-L430 HydrophobicContact CG2-CB 3.85Å; I253-L430 HydrophobicContact CD1-CD1 4.13Å; L430-P437 HydrophobicContact CD1-CB 4.17Å; L430-P437 HydrophobicContact CD2-CB 4.18Å; L430-P437 HydrophobicContact CG-CB 4.24Å; L430-L439 HydrophobicContact CD1-CB 4.2Å; L430-I453 HydrophobicContact CD1-CG1 4.04Å
431V95.3Very high82Confident19 Ų1945.2 Ų45.212%0.11524%0.237CC..EExtended strand (participates in β ladder)trans-106.2167.7175.3-54.90000110.1P437 R438 I440V431-P437 WeakPolarHBondContact O-CA 3.17Å; V431-R438 HydrophobicContact CG2-CB 4.04Å; V431-R438 PolarHBondContact N-O 2.81Å; V431-R438 PolarHBondContact O-N 2.94Å; V431-I440 HydrophobicContact CG1-CD1 4.28Å; V431-I440 HydrophobicContact CG2-CD1 3.63Å; V431-I440 HydrophobicContact CG2-CG1 3.97Å
432Y92.9Very high85Confident87 Ų8740.2 Ų40.234%0.34120%0.202SC..EExtended strand (participates in β ladder)trans-118.5132176-72.1-94.2000110.4N238 Q436 P437N238-Y432 PolarHBondContact ND2-OH 3.2Å; Y432-Q436 WeakPolarHBondContact CA-O 3.3Å; Y432-P437 HydrophobicContact CD1-CB 4.24Å; Y432-P437 HydrophobicContact CE1-CB 3.82Å
433Y91.7Very high88Confident69 Ų6936.6 Ų36.627%0.27118%0.179SC..EExtended strand (participates in β ladder)trans-132.1126.5173.2177.6-98.1000108.7G41 D42 N435 Q436G41-Y433 VanDerWaalsContact C-CD2 3.47Å; G41-Y433 VanDerWaalsContact C-CE2 3.47Å; G41-Y433 WeakPolarHBondContact O-CD2 3.42Å; D42-Y433 HydrophobicContact CB-CE1 4.35Å; Y433-N435 PolarHBondContact O-N 2.61Å; Y433-Q436 PolarHBondContact N-O 3.04Å; Y433-Q436 PolarHBondContact O-N 3.47Å
434Q91.6Very high90.5Very high151 Ų15135.7 Ų35.771%0.70617%0.165SC*.THydrogen-bonded Turntrans49.942.7-174.2-63.7176.2-15.100112.7Q436Q434-Q436 PolarHBondContact O-N 2.89Å; Q434-Q436 VanDerWaalsContact O-N 3.1Å
435N88.7Confident92Very high142 Ų14236.1 Ų36.176%0.75917%0.168SC*.THydrogen-bonded Turntrans61.18-175.5-155.436.8000116Y433Y433-N435 PolarHBondContact O-N 2.61Å
436Q92Very high92.8Very high98 Ų9832.5 Ų32.546%0.45816%0.156SC..EExtended strand (participates in β ladder)trans-98.9135.4174.6-62.7-61-24.600111Y432 Y433 Q434Y432-Q436 WeakPolarHBondContact CA-O 3.3Å; Y433-Q436 PolarHBondContact N-O 3.04Å; Y433-Q436 PolarHBondContact O-N 3.47Å; Q434-Q436 PolarHBondContact O-N 2.89Å; Q434-Q436 VanDerWaalsContact O-N 3.1Å
437P94.2Very high92.9Very high2 Ų234 Ų341%0.01316%0.163CC..EExtended strand (participates in β ladder)trans-75.6127.3178.631.6-34.1000110.9L430 V431 Y432 I453 P455L430-P437 HydrophobicContact CD1-CB 4.17Å; L430-P437 HydrophobicContact CD2-CB 4.18Å; L430-P437 HydrophobicContact CG-CB 4.24Å; V431-P437 WeakPolarHBondContact O-CA 3.17Å; Y432-P437 HydrophobicContact CD1-CB 4.24Å; Y432-P437 HydrophobicContact CE1-CB 3.82Å; P437-I453 HydrophobicContact CG-CB 4.24Å; P437-I453 WeakPolarHBondContact CG-O 3.26Å; P437-I453 PolarHBondContact O-N 2.89Å; P437-P455 HydrophobicContact CG-CB 3.99Å; P437-P455 HydrophobicContact CG-CG 4.34Å
438R95.5Very high92.9Very high29 Ų2934 Ų3411%0.10916%0.164CC..EExtended strand (participates in β ladder)trans-118.2125.6176.1-65.8-174.4173.4-147.2-0.1109.8D42 V431 I450 F451 I464D42-R438 PolarHBondContact O-NH1 2.89Å; D42-R438 IonicContact OD1-CZ 3.52Å; D42-R438 IonicContact OD1-NH1 3.64Å; D42-R438 PolarHBondContact OD1-NH1 3.12Å; D42-R438 IonicContact OD1-NH2 3.18Å; D42-R438 PolarHBondContact OD1-NH2 2.78Å; V431-R438 HydrophobicContact CG2-CB 4.04Å; V431-R438 PolarHBondContact N-O 2.81Å; V431-R438 PolarHBondContact O-N 2.94Å; R438-I450 HydrophobicContact CB-CG2 4.28Å; R438-F451 CarbonylContact C-O 3.53Å; R438-F451 VanDerWaalsContact CA-O 3.3Å; R438-F451 WeakPolarHBondContact CA-O 3.18Å; R438-I464 HydrophobicContact CG-CD1 4.46Å
439L96.8Very high92.8Very high0 Ų034.2 Ų34.20%016%0.164CC..EExtended strand (participates in β ladder)trans-86.5115.5170.2178.874.2000108.3V243 V251 I253 A372 A428 L430 V441 I450 F451 I453V243-L439 HydrophobicContact CG1-CD1 3.61Å; V243-L439 HydrophobicContact CG2-CD1 4.14Å; V251-L439 HydrophobicContact CB-CD2 4.21Å; V251-L439 HydrophobicContact CG1-CD1 4.21Å; V251-L439 HydrophobicContact CG1-CD2 3.97Å; I253-L439 HydrophobicContact CD1-CB 4.4Å; I253-L439 HydrophobicContact CD1-CD1 4.21Å; I253-L439 HydrophobicContact CD1-CD2 4.25Å; I253-L439 HydrophobicContact CG1-CD1 4.43Å; A372-L439 HydrophobicContact CB-CD2 3.48Å; A372-L439 VanDerWaalsContact CB-CD2 3.48Å; A428-L439 HydrophobicContact CB-CD1 4.18Å; L430-L439 HydrophobicContact CD1-CB 4.2Å; L439-V441 HydrophobicContact CD2-CG2 3.86Å; L439-V441 HydrophobicContact CG-CG2 3.87Å; L439-I450 WeakPolarHBondContact O-CA 3.25Å; L439-F451 HydrophobicContact CB-CB 4.28Å; L439-F451 HydrophobicContact CD2-CD2 4.19Å; L439-F451 PolarHBondContact N-O 3.32Å; L439-F451 PolarHBondContact O-N 2.98Å; L439-I453 HydrophobicContact CB-CD1 4.09Å; L439-I453 HydrophobicContact CB-CG1 4.03Å
440I96.8Very high92.7Very high4 Ų434.3 Ų34.32%0.02117%0.165CC..EExtended strand (participates in β ladder)trans-97.5127.4170-59.8179.6000107.7F19 I26 T39 V44 A428 A429 V431 V448 I450F19-I440 HydrophobicContact CE1-CB 4.41Å; F19-I440 HydrophobicContact CE1-CG2 4.22Å; F19-I440 HydrophobicContact CZ-CB 4.13Å; F19-I440 HydrophobicContact CZ-CG2 3.96Å; I26-I440 HydrophobicContact CD1-CG2 4.09Å; T39-I440 HydrophobicContact CG2-CD1 3.81Å; V44-I440 HydrophobicContact CG2-CD1 4.28Å; V44-I440 HydrophobicContact CG2-CG2 4.48Å; A428-I440 CarbonylContact C-O 3.59Å; A428-I440 WeakPolarHBondContact CA-O 3.3Å; A429-I440 PolarHBondContact N-O 2.86Å; A429-I440 PolarHBondContact O-N 3.24Å; V431-I440 HydrophobicContact CG1-CD1 4.28Å; V431-I440 HydrophobicContact CG2-CD1 3.63Å; V431-I440 HydrophobicContact CG2-CG1 3.97Å; I440-V448 HydrophobicContact CG2-CG1 3.9Å; I440-I450 HydrophobicContact CG1-CG1 4.39Å; I440-I450 HydrophobicContact CG1-CG2 4.49Å
441V95.5Very high92.7Very high1 Ų134.3 Ų34.31%0.00617%0.165CC..EExtended strand (participates in β ladder)trans-122.4125.3175.4-171.40000108.5V251 I374 K426 V427 A428 L439 V448 H449 F451V251-V441 HydrophobicContact CG2-CG1 4.08Å; V251-V441 HydrophobicContact CG2-CG2 4Å; I374-V441 HydrophobicContact CD1-CG1 3.76Å; I374-V441 HydrophobicContact CG1-CG1 4.34Å; K426-V441 HydrophobicContact CB-CG1 4.28Å; K426-V441 HydrophobicContact CD-CG1 3.85Å; V427-V441 CarbonylContact O-C 3.43Å; V427-V441 WeakPolarHBondContact O-CA 3.24Å; A428-V441 HydrophobicContact CB-CB 4.46Å; A428-V441 HydrophobicContact CB-CG1 4.36Å; A428-V441 HydrophobicContact CB-CG2 3.98Å; L439-V441 HydrophobicContact CD2-CG2 3.86Å; L439-V441 HydrophobicContact CG-CG2 3.87Å; V441-V448 CarbonylContact O-C 3.54Å; V441-V448 VanDerWaalsContact O-CA 3.31Å; V441-V448 WeakPolarHBondContact O-CA 3.45Å; V441-H449 HydrophobicContact CB-CB 4.5Å; V441-H449 PolarHBondContact N-O 2.77Å; V441-H449 PolarHBondContact O-N 3.1Å; V441-F451 HydrophobicContact CG2-CD2 4.21Å; V441-F451 HydrophobicContact CG2-CE2 3.95Å
442A93.5Very high92.8Very high0 Ų035.5 Ų35.50%017%0.174CC..EExtended strand (participates in β ladder)trans-127.1129.2-176.800000110.9I17 I26 K426 V427 L447 V448I17-A442 HydrophobicContact CD1-CB 3.48Å; I17-A442 VanDerWaalsContact CD1-CB 3.48Å; I17-A442 HydrophobicContact CG1-CB 4.26Å; I26-A442 HydrophobicContact CD1-CB 4.22Å; K426-A442 CarbonylContact C-O 3.46Å; K426-A442 WeakPolarHBondContact CA-O 3.48Å; K426-A442 WeakPolarHBondContact CB-O 3.34Å; V427-A442 HydrophobicContact CG2-CB 4.03Å; V427-A442 PolarHBondContact N-O 3.27Å; V427-A442 PolarHBondContact O-N 2.85Å; A442-L447 WeakPolarHBondContact CA-O 3.42Å; A442-V448 HydrophobicContact CB-CG2 3.68Å
443G89.6Confident92.9Very high4 Ų431.7 Ų31.74%0.04116%0.159CC..EExtended strand (participates in β ladder)trans-113161.4-175.800000114.7R425 D445 G446 L447R425-G443 WeakPolarHBondContact O-CA 3.34Å; G443-D445 VanDerWaalsContact C-OD1 3.3Å; G443-D445 VanDerWaalsContact CA-OD1 3.32Å; G443-D445 WeakPolarHBondContact CA-OD1 3.39Å; G443-D445 PolarHBondContact O-N 3.34Å; G443-G446 PolarHBondContact O-N 2.77Å; G443-L447 PolarHBondContact N-O 3Å
444L88.3Confident93Very high22 Ų2231.4 Ų31.412%0.11516%0.162CC..THydrogen-bonded Turntrans-68.3-13.6169.8-65.8-175000113.4I14 I17 R425 G446I14-L444 HydrophobicContact CB-CD2 4.3Å; I14-L444 HydrophobicContact CG2-CD2 3.61Å; I17-L444 HydrophobicContact CB-CD2 4.27Å; I17-L444 HydrophobicContact CG2-CD2 3.67Å; I17-L444 HydrophobicContact CG2-CG 4.34Å; R425-L444 HydrophobicContact CB-CD1 3.65Å; R425-L444 HydrophobicContact CB-CG 3.9Å; R425-L444 HydrophobicContact CG-CD1 4.15Å; R425-L444 PolarHBondContact O-N 2.9Å; R425-L444 VanDerWaalsContact O-N 3.11Å; L444-G446 PolarHBondContact O-N 3Å
445D85.7Confident93Very high42 Ų4226.5 Ų26.523%0.22514%0.144CC..THydrogen-bonded Turntrans-65.4-11.2168.557.13.9000113.3F12 G443 L447F12-D445 HydrophobicContact CE1-CB 4.1Å; G443-D445 VanDerWaalsContact C-OD1 3.3Å; G443-D445 VanDerWaalsContact CA-OD1 3.32Å; G443-D445 WeakPolarHBondContact CA-OD1 3.39Å; G443-D445 PolarHBondContact O-N 3.34Å; D445-L447 PolarHBondContact OD1-N 2.8Å
446G87.5Confident93.2Very high4 Ų424.9 Ų24.94%0.04114%0.139CC..SBendtrans8514.2-177.500000113.6G443 L444 R468 L469G443-G446 PolarHBondContact O-N 2.77Å; L444-G446 PolarHBondContact O-N 3Å; G446-R468 CarbonylContact O-C 3.55Å; G446-R468 WeakPolarHBondContact O-CA 3.5Å; G446-L469 PolarHBondContact O-N 3.3Å
447L91.3Very high93.1Very high34 Ų3426 Ų2618%0.17815%0.148CC..EExtended strand (participates in β ladder)trans-102141.4176.6-59.8-179.7000111.7A377 A442 G443 D445 T466 Q467A377-L447 HydrophobicContact CB-CD1 3.88Å; A442-L447 WeakPolarHBondContact CA-O 3.42Å; G443-L447 PolarHBondContact N-O 3Å; D445-L447 PolarHBondContact OD1-N 2.8Å; L447-T466 HydrophobicContact CB-CG2 4.49Å; L447-T466 HydrophobicContact CD2-CG2 4.22Å; L447-Q467 CarbonylContact C-O 3.54Å; L447-Q467 WeakPolarHBondContact CA-O 3.43Å
448V93.6Very high93Very high1 Ų126.4 Ų26.41%0.00615%0.152CC..EExtended strand (participates in β ladder)trans-117.4123165.7165.60000108.9I26 V44 I440 V441 A442 I450 T466 Q467 L469I26-V448 HydrophobicContact CD1-CG2 4.31Å; V44-V448 HydrophobicContact CB-CG1 4.38Å; V44-V448 HydrophobicContact CG2-CG1 3.97Å; I440-V448 HydrophobicContact CG2-CG1 3.9Å; V441-V448 CarbonylContact O-C 3.54Å; V441-V448 VanDerWaalsContact O-CA 3.31Å; V441-V448 WeakPolarHBondContact O-CA 3.45Å; A442-V448 HydrophobicContact CB-CG2 3.68Å; V448-I450 HydrophobicContact CG1-CG1 4.11Å; V448-T466 CarbonylContact O-C 3.57Å; V448-T466 WeakPolarHBondContact O-CA 3.25Å; V448-Q467 HydrophobicContact CB-CB 4.47Å; V448-Q467 PolarHBondContact N-O 3.03Å; V448-Q467 PolarHBondContact O-N 3.02Å; V448-L469 HydrophobicContact CG2-CD1 4.11Å; V448-L469 HydrophobicContact CG2-CD2 3.36Å; V448-L469 HydrophobicContact CG2-CG 3.68Å
449H94.7Very high92.9Very high6 Ų626.5 Ų26.53%0.02816%0.162CC..EExtended strand (participates in β ladder)trans-106.4130173.2-53.5-81.3000109V441 F451 L463 T466V441-H449 HydrophobicContact CB-CB 4.5Å; V441-H449 PolarHBondContact N-O 2.77Å; V441-H449 PolarHBondContact O-N 3.1Å; H449-F451 HydrophobicContact CB-CD2 4.28Å; H449-F451 HydrophobicContact CB-CE2 3.48Å; H449-F451 VanDerWaalsContact CB-CE2 3.48Å; H449-F451 HydrophobicContact CB-CZ 3.95Å; H449-L463 HydrophobicContact CB-CD1 4Å; H449-T466 VanDerWaalsContact CE1-CG2 3.45Å; H449-T466 WeakPolarHBondContact CE1-CG2 3.39Å; H449-T466 WeakPolarHBondContact ND1-CG2 3.45Å; H449-T466 PolarHBondContact ND1-OG1 2.94Å
450I96Very high92.7Very high3 Ų331 Ų312%0.01518%0.183CC..EExtended strand (participates in β ladder)trans-112.3122.2174.8-52-175.5000107.8V44 R438 L439 I440 V448 I464 R465V44-I450 HydrophobicContact CG2-CD1 4.27Å; R438-I450 HydrophobicContact CB-CG2 4.28Å; L439-I450 WeakPolarHBondContact O-CA 3.25Å; I440-I450 HydrophobicContact CG1-CG1 4.39Å; I440-I450 HydrophobicContact CG1-CG2 4.49Å; V448-I450 HydrophobicContact CG1-CG1 4.11Å; I450-I464 HydrophobicContact CG2-CD1 4.21Å; I450-I464 WeakPolarHBondContact O-CB 3.36Å; I450-I464 PolarHBondContact O-N 3.37Å; I450-R465 PolarHBondContact N-O 3.24Å; I450-R465 PolarHBondContact O-N 3.31Å
451F96.6Very high92.6Very high2 Ų231.2 Ų31.21%0.00919%0.186CC..EExtended strand (participates in β ladder)trans-113.9142.4176.5-54.8-101.4000111A372 R373 R438 L439 V441 H449 I453 G461 V462 L463A372-F451 HydrophobicContact CB-CB 4.48Å; A372-F451 HydrophobicContact CB-CD1 3.85Å; A372-F451 HydrophobicContact CB-CD2 3.93Å; A372-F451 HydrophobicContact CB-CE1 3.95Å; A372-F451 HydrophobicContact CB-CE2 4.03Å; A372-F451 HydrophobicContact CB-CG 3.85Å; A372-F451 HydrophobicContact CB-CZ 4.04Å; R373-F451 VanDerWaalsContact O-CE1 3.29Å; R373-F451 WeakPolarHBondContact O-CE1 3.46Å; R373-F451 WeakPolarHBondContact O-CZ 3.3Å; R438-F451 CarbonylContact C-O 3.53Å; R438-F451 VanDerWaalsContact CA-O 3.3Å; R438-F451 WeakPolarHBondContact CA-O 3.18Å; L439-F451 HydrophobicContact CB-CB 4.28Å; L439-F451 HydrophobicContact CD2-CD2 4.19Å; L439-F451 PolarHBondContact N-O 3.32Å; L439-F451 PolarHBondContact O-N 2.98Å; V441-F451 HydrophobicContact CG2-CD2 4.21Å; V441-F451 HydrophobicContact CG2-CE2 3.95Å; H449-F451 HydrophobicContact CB-CD2 4.28Å; H449-F451 HydrophobicContact CB-CE2 3.48Å; H449-F451 VanDerWaalsContact CB-CE2 3.48Å; H449-F451 HydrophobicContact CB-CZ 3.95Å; F451-I453 HydrophobicContact CB-CD1 4.49Å; F451-G461 WeakPolarHBondContact CD1-O 3.42Å; F451-V462 CarbonylContact C-O 3.48Å; F451-V462 VanDerWaalsContact CA-O 3.23Å; F451-V462 WeakPolarHBondContact CA-O 3.49Å; F451-L463 HydrophobicContact CD1-CB 3.85Å; F451-L463 HydrophobicContact CD1-CD1 4.06Å; F451-L463 HydrophobicContact CE1-CB 3.82Å; F451-L463 HydrophobicContact CE1-CD1 3.74Å; F451-L463 HydrophobicContact CE1-CG 4.34Å; F451-L463 HydrophobicContact CE2-CD1 4.29Å; F451-L463 HydrophobicContact CG-CD1 4.45Å; F451-L463 HydrophobicContact CZ-CD1 3.87Å
452S96.1Very high92.6Very high44 Ų4436 Ų3631%0.30822%0.215SC..EExtended strand (participates in β ladder)trans-81.6135164.8-158.10000109G461 V462S452-G461 CarbonylContact O-C 3.51Å; S452-G461 VanDerWaalsContact O-CA 3.3Å; S452-G461 WeakPolarHBondContact O-CA 3.23Å; S452-V462 PolarHBondContact N-O 3.24Å; S452-V462 PolarHBondContact O-N 3.34Å
453I95.3Very high92.7Very high7 Ų739.2 Ų39.24%0.03623%0.232CC..EExtended strand (participates in β ladder)trans-113.7139.5174-53.2-59.9000108.1I253 A370 L430 P437 L439 F451 P455I253-I453 HydrophobicContact CD1-CD1 3.58Å; I253-I453 HydrophobicContact CD1-CG1 3.67Å; I253-I453 HydrophobicContact CD1-CG2 4.25Å; A370-I453 HydrophobicContact CB-CG2 3.74Å; L430-I453 HydrophobicContact CD1-CG1 4.04Å; P437-I453 HydrophobicContact CG-CB 4.24Å; P437-I453 WeakPolarHBondContact CG-O 3.26Å; P437-I453 PolarHBondContact O-N 2.89Å; L439-I453 HydrophobicContact CB-CD1 4.09Å; L439-I453 HydrophobicContact CB-CG1 4.03Å; F451-I453 HydrophobicContact CB-CD1 4.49Å; I453-P455 WeakPolarHBondContact O-CD 3.35Å
454D94Very high92.9Very high63 Ų6342.1 Ų42.134%0.33725%0.246SC..EExtended strand (participates in β ladder)trans-76.1116.3169.4-177.5-26000109V456 N457 G458D454-V456 PolarHBondContact O-N 2.83Å; D454-V456 WeakPolarHBondContact OD1-CA 3.37Å; D454-V456 WeakPolarHBondContact OD1-CB 3.42Å; D454-V456 PolarHBondContact OD1-N 2.83Å; D454-N457 PolarHBondContact OD1-N 2.81Å; D454-N457 WeakPolarHBondContact OD2-CB 3.29Å; D454-N457 PolarHBondContact OD2-ND2 3.33Å; D454-G458 VanDerWaalsContact O-CA 3.3Å; D454-G458 WeakPolarHBondContact O-CA 3.46Å; D454-G458 PolarHBondContact O-N 2.78Å
455P91.5Very high93.1Very high49 Ų4944.7 Ų44.732%0.31825%0.254SS..THydrogen-bonded Turntrans-69.3-17.5-18027-33000114.1Y241 P437 I453Y241-P455 PolarHBondContact OH-O 2.99Å; P437-P455 HydrophobicContact CG-CB 3.99Å; P437-P455 HydrophobicContact CG-CG 4.34Å; I453-P455 WeakPolarHBondContact O-CD 3.35Å
456V91.8Very high93.5Very high108 Ų10845.7 Ų45.766%0.65526%0.262SS*.THydrogen-bonded Turntrans-95.8-57.3-177.6-177.90000110.2D454D454-V456 PolarHBondContact O-N 2.83Å; D454-V456 WeakPolarHBondContact OD1-CA 3.37Å; D454-V456 WeakPolarHBondContact OD1-CB 3.42Å; D454-V456 PolarHBondContact OD1-N 2.83Å
457N91.1Very high93.7Very high122 Ų12246.8 Ų46.865%0.65227%0.266SS*.THydrogen-bonded Turntrans-94.2-20.9-172.1-56-68.1000113.8D454 G459D454-N457 PolarHBondContact OD1-N 2.81Å; D454-N457 WeakPolarHBondContact OD2-CB 3.29Å; D454-N457 PolarHBondContact OD2-ND2 3.33Å; N457-G459 PolarHBondContact O-N 2.88Å
458G91.7Very high93.6Very high9 Ų953.1 Ų53.19%0.09329%0.287CS..EExtended strand (participates in β ladder)trans67.2-125-173.400000112F369 D454F369-G458 VanDerWaalsContact CZ-CA 3.4Å; F369-G458 VanDerWaalsContact CZ-N 3.29Å; F369-G458 CarbonylContact O-C 3.52Å; F369-G458 WeakPolarHBondContact O-CA 3.45Å; D454-G458 VanDerWaalsContact O-CA 3.3Å; D454-G458 WeakPolarHBondContact O-CA 3.46Å; D454-G458 PolarHBondContact O-N 2.78Å
459G92.5Very high93Very high31 Ų3153.6 Ų53.632%0.3229%0.29SS..EExtended strand (participates in β ladder)trans81.8-149.4177.200000114.4F369 A370 Y371 N457F369-G459 PolarHBondContact O-N 3.48Å; A370-G459 CarbonylContact C-O 3.6Å; A370-G459 WeakPolarHBondContact CA-O 3.39Å; A370-G459 VanDerWaalsContact CB-O 3.29Å; A370-G459 WeakPolarHBondContact CB-O 3.3Å; Y371-G459 PolarHBondContact N-O 3.18Å; N457-G459 PolarHBondContact O-N 2.88Å
460E93.9Very high91.8Very high96 Ų9655.2 Ų55.245%0.44930%0.298SS..EExtended strand (participates in β ladder)trans-83123-178.9-172.9152.9-158.400111.2Y371 R373 V462Y371-E460 HydrophobicContact CD2-CG 4.42Å; Y371-E460 HydrophobicContact CE1-CB 4.12Å; Y371-E460 HydrophobicContact CE2-CB 4.09Å; Y371-E460 VanDerWaalsContact CE2-CD 3.49Å; Y371-E460 HydrophobicContact CE2-CG 3.77Å; Y371-E460 CarbonylContact O-C 3.54Å; Y371-E460 WeakPolarHBondContact O-CA 3.33Å; Y371-E460 PolarHBondContact OH-OE2 2.92Å; R373-E460 WeakPolarHBondContact CD-OE1 3.31Å; R373-E460 VanDerWaalsContact CG-OE1 3.25Å; R373-E460 WeakPolarHBondContact CG-OE1 3.11Å; R373-E460 IonicContact CZ-OE1 3.82Å; R373-E460 IonicContact NE-OE1 2.95Å; R373-E460 PolarHBondContact NE-OE1 2.8Å; R373-E460 IonicContact NE-OE2 3.05Å; E460-V462 PolarHBondContact O-N 2.82Å
461G94.1Very high89.8Confident8 Ų860 Ų608%0.08233%0.332CS..EExtended strand (participates in β ladder)trans-67.4128.5179.300000111.9Y371 F451 S452 L463Y371-G461 PolarHBondContact O-N 2.67Å; F451-G461 WeakPolarHBondContact CD1-O 3.42Å; S452-G461 CarbonylContact O-C 3.51Å; S452-G461 VanDerWaalsContact O-CA 3.3Å; S452-G461 WeakPolarHBondContact O-CA 3.23Å; G461-L463 PolarHBondContact O-N 3.49Å
462V96Very high87.3Confident100 Ų10065.4 Ų65.461%0.60637%0.367SS*.EExtended strand (participates in β ladder)trans-81.2118-178.8-179.30000109.3F451 S452 E460 I464F451-V462 CarbonylContact C-O 3.48Å; F451-V462 VanDerWaalsContact CA-O 3.23Å; F451-V462 WeakPolarHBondContact CA-O 3.49Å; S452-V462 PolarHBondContact N-O 3.24Å; S452-V462 PolarHBondContact O-N 3.34Å; E460-V462 PolarHBondContact O-N 2.82Å; V462-I464 PolarHBondContact O-N 3.2Å; V462-I464 VanDerWaalsContact O-N 3.15Å
463L95.9Very high84.6Confident68 Ų6869 Ų6936%0.35638%0.383SS..EExtended strand (participates in β ladder)trans-63.2115.1176.2-179.467.7000110.2P375 H449 F451 G461P375-L463 HydrophobicContact CG-CD2 3.63Å; H449-L463 HydrophobicContact CB-CD1 4Å; F451-L463 HydrophobicContact CD1-CB 3.85Å; F451-L463 HydrophobicContact CD1-CD1 4.06Å; F451-L463 HydrophobicContact CE1-CB 3.82Å; F451-L463 HydrophobicContact CE1-CD1 3.74Å; F451-L463 HydrophobicContact CE1-CG 4.34Å; F451-L463 HydrophobicContact CE2-CD1 4.29Å; F451-L463 HydrophobicContact CG-CD1 4.45Å; F451-L463 HydrophobicContact CZ-CD1 3.87Å; G461-L463 PolarHBondContact O-N 3.49Å
464I94.2Very high81.4Confident65 Ų6574 Ų7433%0.33342%0.418SS..EExtended strand (participates in β ladder)trans-81.5-48.9174.9-55.5177000109.7R438 I450 V462R438-I464 HydrophobicContact CG-CD1 4.46Å; I450-I464 HydrophobicContact CG2-CD1 4.21Å; I450-I464 WeakPolarHBondContact O-CB 3.36Å; I450-I464 PolarHBondContact O-N 3.37Å; V462-I464 PolarHBondContact O-N 3.2Å; V462-I464 VanDerWaalsContact O-N 3.15Å
465R92Very high78.2Confident77 Ų7777.3 Ų77.329%0.29144%0.441SS..EExtended strand (participates in β ladder)trans-159.6143.5-171.7-164.5176.1-73.5117.3-9.3112.1D42 I450 Q467D42-R465 PolarHBondContact O-NH1 2.94Å; D42-R465 VanDerWaalsContact O-NH1 3.07Å; D42-R465 IonicContact OD1-NH1 2.76Å; D42-R465 IonicContact OD2-CZ 2.86Å; D42-R465 VanDerWaalsContact OD2-CZ 3.31Å; D42-R465 IonicContact OD2-NH1 3.21Å; D42-R465 PolarHBondContact OD2-NH1 2.79Å; D42-R465 IonicContact OD2-NH2 2.72Å; D42-R465 PolarHBondContact OD2-NH2 2.86Å; I450-R465 PolarHBondContact N-O 3.24Å; I450-R465 PolarHBondContact O-N 3.31Å; R465-Q467 HydrophobicContact CG-CG 4.1Å
466T93.8Very high75.3Confident63 Ų6382.4 Ų82.439%0.38747%0.465SS..EExtended strand (participates in β ladder)trans-107.3132.8161.6-59.30000108.7L447 V448 H449L447-T466 HydrophobicContact CB-CG2 4.49Å; L447-T466 HydrophobicContact CD2-CG2 4.22Å; V448-T466 CarbonylContact O-C 3.57Å; V448-T466 WeakPolarHBondContact O-CA 3.25Å; H449-T466 VanDerWaalsContact CE1-CG2 3.45Å; H449-T466 WeakPolarHBondContact CE1-CG2 3.39Å; H449-T466 WeakPolarHBondContact ND1-CG2 3.45Å; H449-T466 PolarHBondContact ND1-OG1 2.94Å
467Q91.1Very high72.5Confident27 Ų2784.6 Ų84.613%0.12647%0.473CS..EExtended strand (participates in β ladder)trans-125.7149.6179-76.9155.49000109.5V44 L447 V448 R465V44-Q467 PolarHBondContact O-OE1 2.87Å; L447-Q467 CarbonylContact C-O 3.54Å; L447-Q467 WeakPolarHBondContact CA-O 3.43Å; V448-Q467 HydrophobicContact CB-CB 4.47Å; V448-Q467 PolarHBondContact N-O 3.03Å; V448-Q467 PolarHBondContact O-N 3.02Å; R465-Q467 HydrophobicContact CG-CG 4.1Å
468R89.3Confident69.6Low167 Ų16787.3 Ų87.363%0.6348%0.482SS*.EExtended strand (participates in β ladder)trans-95.4124.5170.1-165.2176.7-172.2151.44.1108.6G446 L470G446-R468 CarbonylContact O-C 3.55Å; G446-R468 WeakPolarHBondContact O-CA 3.5Å; R468-L470 VanDerWaalsContact C-N 3.26Å; R468-L470 PolarHBondContact O-N 2.79Å
469L80.7Confident66.7Low11 Ų1190.9 Ų90.96%0.05850%0.504CS..SBendtrans-60.6-34.1-176.9-77.8169.8000113.4I14 I17 V28 L37 G446 V448I14-L469 HydrophobicContact CD1-CB 4.45Å; I14-L469 HydrophobicContact CD1-CD1 3.84Å; I17-L469 HydrophobicContact CD1-CD1 3.42Å; I17-L469 VanDerWaalsContact CD1-CD1 3.42Å; V28-L469 HydrophobicContact CG2-CD1 4.29Å; V28-L469 HydrophobicContact CG2-CD2 4.45Å; L37-L469 HydrophobicContact CD1-CD2 4.01Å; L37-L469 HydrophobicContact CD2-CD2 3.54Å; L37-L469 HydrophobicContact CG-CD2 4.38Å; G446-L469 PolarHBondContact O-N 3.3Å; V448-L469 HydrophobicContact CG2-CD1 4.11Å; V448-L469 HydrophobicContact CG2-CD2 3.36Å; V448-L469 HydrophobicContact CG2-CG 3.68Å
470L71.1Confident64Low39 Ų3994 Ų9420%0.20452%0.517CS..SBendtrans-123.8117.1-172.3-59.2173.6000109.3I14 T30 R468I14-L470 HydrophobicContact CD1-CD1 4.07Å; I14-L470 HydrophobicContact CG1-CD1 3.76Å; T30-L470 HydrophobicContact CG2-CD1 3.74Å; T30-L470 HydrophobicContact CG2-CD2 4.33Å; R468-L470 VanDerWaalsContact C-N 3.26Å; R468-L470 PolarHBondContact O-N 2.79Å
471S54.1Low61.5Low103 Ų10391.5 Ų91.572%0.7251%0.51SS*.PPolyproline II helixtrans-60.6144163.7-62.10000109.5L473S471-L473 PolarHBondContact O-N 2.78Å
472P43.4Very low59.4Low116 Ų11692.6 Ų92.675%0.75351%0.514SS*.PPolyproline II helixtrans-56.5125.2169.2-20.232000109.4S474P472-S474 PolarHBondContact O-N 3.39Å
473L38.3Very low56.9Low121 Ų12190.1 Ų90.163%0.63450%0.5SS*.PPolyproline II helixtrans-60.4124.9-178.6-77111.3000110.5T51 S471 T475T51-L473 HydrophobicContact CG2-CD2 4.26Å; S471-L473 PolarHBondContact O-N 2.78Å; L473-T475 PolarHBondContact O-N 2.76Å
474S28.2Very low54.2Low111 Ų11190.9 Ų90.978%0.77651%0.511SS*.PPolyproline II helixtrans-70116.9163.538.90000109.1P472 N476P472-S474 PolarHBondContact O-N 3.39Å; S474-N476 PolarHBondContact O-N 3.23Å
475T28Very low51.5Low133 Ų13394.3 Ų94.382%0.81654%0.535SS*.THydrogen-bonded Turntrans-69.485.2178.751.30000110.7L473L473-T475 PolarHBondContact O-N 2.76Å
476N29.1Very low48.7Very low156 Ų15694.7 Ų94.783%0.83456%0.555SS**THydrogen-bonded Turntrans-162.60.2168.6-104.8-16.8000118.1S474S474-N476 PolarHBondContact O-N 3.23Å
477N33.6Very low45.8Very low154 Ų154100.5 Ų100.582%0.82458%0.58SS**  trans-110.4124.8178.6-77.5-14.3000112.5
478Q31Very low42.8Very low179 Ų179105 Ų10584%0.83661%0.605SS**  trans-67.9137.6178.9-167.5176.513.300111.1
479P31.2Very low40.1Very low84 Ų84102.5 Ų102.555%0.54561%0.61SS.*  trans-72.5130.9-175.228.1-34.7000112.6
480T35.7Very low37.6Very low96 Ų96108.3 Ų108.359%0.58964%0.641SS**  trans-99.777.5170.145.50000110.1I482T480-I482 PolarHBondContact O-N 2.65Å
481S40.2Very low35.7Very low44 Ų44111.6 Ų111.631%0.30867%0.668SS.*  trans-62.4122.4-178.755.90000112.4S483 S484S481-S483 PolarHBondContact O-N 3.16Å; S481-S483 VanDerWaalsContact O-N 3.13Å; S481-S484 PolarHBondContact O-N 3.07Å; S481-S484 PolarHBondContact O-OG 3.35Å; S481-S484 VanDerWaalsContact O-OG 3.09Å; S481-S484 VanDerWaalsContact OG-CB 3.3Å; S481-S484 WeakPolarHBondContact OG-CB 3.29Å; S481-S484 PolarHBondContact OG-OG 2.72Å; S481-S484 VanDerWaalsContact OG-OG 3.12Å
482I51.1Low34.8Very low31 Ų31112.4 Ų112.416%0.15967%0.671CS.*G310 helixtrans-61.2-19.6168.7-52.8173.3000110.9Y34 L69 N86 L88 T480Y34-I482 HydrophobicContact CE1-CD1 4.47Å; L69-I482 HydrophobicContact CD1-CD1 4.49Å; N86-I482 VanDerWaalsContact OD1-CD1 3.28Å; N86-I482 WeakPolarHBondContact OD1-CD1 3.43Å; N86-I482 WeakPolarHBondContact OD1-CG1 3.44Å; L88-I482 HydrophobicContact CB-CG2 4.09Å; T480-I482 PolarHBondContact O-N 2.65Å
483S43.9Very low34.4Very low47 Ų47117 Ų11733%0.32967%0.674SS.*G310 helixtrans-78.2-13.3-174.9-35.40000115.6D53 S481 V485D53-S483 VanDerWaalsContact OD2-CB 3.29Å; D53-S483 WeakPolarHBondContact OD2-CB 3.11Å; D53-S483 PolarHBondContact OD2-OG 3.43Å; S481-S483 PolarHBondContact O-N 3.16Å; S481-S483 VanDerWaalsContact O-N 3.13Å; S483-V485 PolarHBondContact O-N 2.82Å
484S39.3Very low34Very low84 Ų84119 Ų11959%0.58769%0.685SS**G310 helixtrans-90.513.7-167.259.30000116S481 A486S481-S484 PolarHBondContact O-N 3.07Å; S481-S484 PolarHBondContact O-OG 3.35Å; S481-S484 VanDerWaalsContact O-OG 3.09Å; S481-S484 VanDerWaalsContact OG-CB 3.3Å; S481-S484 WeakPolarHBondContact OG-CB 3.29Å; S481-S484 PolarHBondContact OG-OG 2.72Å; S481-S484 VanDerWaalsContact OG-OG 3.12Å; S484-A486 PolarHBondContact O-N 2.93Å
485V37.3Very low34.5Very low137 Ų137119 Ų11983%0.8369%0.685SS**  trans-78.264.5165.1-168.80000109.5S483S483-V485 PolarHBondContact O-N 2.82Å
486A32.6Very low34.7Very low86 Ų86120.2 Ų120.271%0.71169%0.687SS**  trans-78.1132.5163.400000108.3S484 N488S484-A486 PolarHBondContact O-N 2.93Å; A486-N488 PolarHBondContact O-N 3.21Å
487M32.3Very low35.2Very low184 Ų184118.1 Ų118.191%0.90669%0.685SS**  trans-65.1121.8175.8-65.5-159.6176.700109.6P489M487-P489 VanDerWaalsContact O-CD 3.24Å; M487-P489 WeakPolarHBondContact O-CD 3.36Å
488N29.5Very low35.3Very low122 Ų122119 Ų11965%0.65269%0.689SS**  trans-67.3114.1168.9173.123.5000108.9A486 N490A486-N488 PolarHBondContact O-N 3.21Å; N488-N490 PolarHBondContact ND2-O 3.24Å; N488-N490 PolarHBondContact O-N 2.9Å; N488-N490 VanDerWaalsContact O-N 3.11Å; N488-N490 PolarHBondContact OD1-N 3.15Å
489P31.3Very low35.5Very low115 Ų115116.5 Ų116.575%0.74769%0.688SS**SBendtrans-8841-178.738.6-33.8000111.2M487M487-P489 VanDerWaalsContact O-CD 3.24Å; M487-P489 WeakPolarHBondContact O-CD 3.36Å
490N29.1Very low35.8Very low132 Ų132116.9 Ų116.971%0.70670%0.698SS**  trans-155.190.4-180-85.2-48.7000111.7N488N488-N490 PolarHBondContact ND2-O 3.24Å; N488-N490 PolarHBondContact O-N 2.9Å; N488-N490 VanDerWaalsContact O-N 3.11Å; N488-N490 PolarHBondContact OD1-N 3.15Å
491S31.2Very low35.8Very low108 Ų108116.9 Ų116.976%0.75570%0.702SS**  trans-160.6131.7155.5-168.90000108.3
492P33.9Very low35.6Very low121 Ų121121.7 Ų121.779%0.78672%0.724SS**  trans-88.8159.5-161.835.2-36.2000113.8
493Y34.7Very low34.8Very low212 Ų212127.2 Ų127.283%0.83175%0.753SS**  trans-108.3141.1162.8-82.6-76.4000110.4
494D30.5Very low34.4Very low162 Ų162131.5 Ų131.587%0.86678%0.777SS**  trans-65150.3-169.9-68.3-68.3000115.8
495S38.4Very low34.1Very low111 Ų111135.2 Ų135.278%0.77679%0.79SS**  trans-137.799.5153.165.10000111
496N32Very low34.1Very low160 Ų160134.4 Ų134.486%0.85679%0.791SS**  trans20.7109.5151.6-60.3-29.1000119.3
497S39.5Very low34.2Very low112 Ų112137.6 Ų137.678%0.78380%0.796SS**  177.7115.5119.559.10000114.5
498L37.2Very low34.5Very low172 Ų172134.8 Ų134.890%0.90179%0.789SS**  trans44.5134.8144-64.8166.3000122.4
499P34.2Very low34.8Very low126 Ų126135.5 Ų135.582%0.81879%0.793SS**  trans-105.2154.3-176.439.8-34.4000115.8
500A37.7Very low35.1Very low92 Ų92136.9 Ų136.976%0.7679%0.793SS**  trans-158.1105.4157.700000113.4
501S34.9Very low35.4Very low97 Ų97135.4 Ų135.468%0.67879%0.793SS**  trans36.8118.8132.963.30000122.3
502N36.2Very low35.6Very low144 Ų144137 Ų13777%0.7780%0.798SS**  173.9114.6102.6-89.6-25.3000116.2
503I34.2Very low35.8Very low148 Ų148134.8 Ų134.876%0.75980%0.797SS**  trans3.1126.4136.1-39.5175.6000118.4
504T36.3Very low35.9Very low137 Ų137132.6 Ų132.684%0.8480%0.8SS**  178.8151.6113.226.70000115
505N33Very low36.2Very low161 Ų161128.4 Ų128.486%0.86180%0.795SS**  trans-91.7160.1-177.9-66.6-35.8000113.3
506S38.5Very low36.1Very low121 Ų121131.4 Ų131.485%0.84680%0.802SS**  trans-159.1138134.247.60000113.1
507N33.7Very low36.4Very low153 Ų153127.5 Ų127.582%0.81879%0.792SS**  trans-92.9164.9173.5-70-38.7000110.8
508T39.1Very low36.1Very low124 Ų124127.4 Ų127.476%0.76179%0.792SS**  -178.7128.8127.321.60000114.6
509N36Very low36.1Very low138 Ų138129.4 Ų129.474%0.73879%0.793SS**  55.8152.2128.3-61.91.9000123
510I36.2Very low35.9Very low143 Ų143130.8 Ų130.873%0.73379%0.793SS**  cis-176.1162.4-27.6-114.9164.8000108.9
511S36.4Very low35.7Very low101 Ų101133.3 Ų133.371%0.70680%0.799SS**  trans81.2153.3161.294.70000119
512T35.6Very low35.3Very low142 Ų142136 Ų13687%0.87181%0.806SS**  cis-172154.4-39.820.50000108.3
513G37.6Very low35Very low74 Ų74134.7 Ų134.776%0.76381%0.807SS**  trans172.9134.9168.700000114.2
514D37.7Very low34.9Very low167 Ų167134.7 Ų134.789%0.89381%0.807SS**  trans-102.6152.7-155.8-65-64.2000118.7
515G36.6Very low34.4Very low74 Ų74139.9 Ų139.976%0.76381%0.811SS**  82.2122.5125.400000121.7
516N36.3Very low34.4Very low174 Ų174139 Ų13993%0.9381%0.812SS**  -176.6164.590.1-130.8-27.5000115.8
517A37.8Very low34Very low77 Ų77136.9 Ų136.964%0.63681%0.809SS**  trans-79.8146.4-155.400000121.8
518S33.3Very low33.7Very low111 Ų111133.2 Ų133.278%0.77681%0.807SS**  48.6128.1125.5-55.50000124.3
519K37.5Very low33.4Very low213 Ų213133.1 Ų133.193%0.92681%0.809SS**  -168.1135.5117.3-106.7166.7-173.8176.30114.1
520N28.4Very low33.1Very low155 Ų155135.4 Ų135.483%0.82982%0.815SS**  trans-85.4149174.3-78.4-33.2000112.5
521V35Very low32.9Very low145 Ų145137.3 Ų137.388%0.87982%0.821SS**  trans-140122.9150.1-179.20000109.5
522N26.4Very low32.8Very low153 Ų153138.2 Ų138.282%0.81882%0.824SS**  trans-87.5151.1171.3-81.3-35000110.9
523C29.9Very low32.5Very low117 Ų117135 Ų13579%0.79182%0.819SS**  trans-143.996.7151-156.40000113.2
524I31.5Very low32Very low149 Ų149137 Ų13776%0.76482%0.817SS**  trans48.6115.8137-52.8175000119.2
525R26.5Very low31.5Very low246 Ų246139.7 Ų139.793%0.92882%0.816SS**  trans-98.2138.2158.6-91.3-175.4168.1-146.2-0.1111.4
526T33.2Very low31.1Very low142 Ų142140.5 Ų140.587%0.87182%0.815SS**  trans-151.1144.8152.153.20000106.6
527G29.1Very low30.8Very low76 Ų76140.2 Ų140.278%0.78481%0.813SS**  cis-148.5176.8-14.100000109.2
528G27.5Very low30.7Very low77 Ų77142.2 Ų142.279%0.79482%0.819SS**  trans-81.4-153.7-171.100000116.3
529P32.7Very low30.5Very low122 Ų122141.4 Ų141.479%0.79282%0.819SS**  cis-116.4139.110.138.2-24.9000114.9
530Q29.8Very low30Very low186 Ų186136.8 Ų136.887%0.86981%0.814SS**  6998.592-58.6-164.529.300117.9
531Q32.8Very low30.1Very low183 Ų183135.4 Ų135.486%0.85581%0.811SS**  16.3169.7117.7-86.4-160.113.300121.8
532P33.3Very low29.7Very low119 Ų119132.7 Ų132.777%0.77380%0.804SS**  cis-140174.719.938.6-18000118.5
533G30Very low29.8Very low74 Ų74130.3 Ų130.376%0.76379%0.794SS**  trans179.4114.7166.300000112.9
534V25.9Very low29.6Very low118 Ų118129.7 Ų129.772%0.71579%0.787SS**  trans-101.9172.7-166.8174.50000112.3
535Y28.7Very low29.6Very low222 Ų222128.8 Ų128.887%0.87178%0.783SS**  trans101.7135.1165.2-52.5-66.9000114.9
536A28.2Very low29.5Very low91 Ų91123.8 Ų123.875%0.75277%0.774SS**  cis178.8134.3-23.300000104.6
537L29.6Very low29.4Very low169 Ų169125 Ų12589%0.88578%0.775SS**  trans-76.1169.3159.4-75.9168.8000108.6
538P36.3Very low29.6Very low119 Ų119126.3 Ų126.377%0.77377%0.772SS**  cis-148-157.524.442.5-20000115.7
539A28.6Very low29.7Very low93 Ų93128.5 Ų128.577%0.76978%0.775SS**  trans104.5121.2147.400000118.8
540S27.4Very low29.6Very low116 Ų116126.4 Ų126.481%0.81178%0.776SS**  trans-69.4135.4167.2172.70000111.1
541V30.4Very low29.7Very low127 Ų127123.1 Ų123.177%0.7777%0.773SS**  trans-133.2119.6156.3-1800000107.9
542A25.4Very low29.7Very low88 Ų88122 Ų12273%0.72777%0.773SS**  trans-88.2133.2171.200000109.7
543T30.2Very low29.8Very low102 Ų102122.6 Ų122.663%0.62678%0.777SS**  trans-132.9115.8167.6-53.60000109.8I545T543-I545 HydrophobicContact CG2-CG1 4.34Å
544T25.6Very low30.3Very low105 Ų105121 Ų12164%0.64476%0.76SS**  trans-85.3125.6176.6-56.40000109.4
545I31.2Very low31.3Very low130 Ų130116.8 Ų116.867%0.66774%0.735SS**  trans-138.5121.1164-48.5179.3000106.6T543T543-I545 HydrophobicContact CG2-CG1 4.34Å
546N24.4Very low31.9Very low140 Ų140111 Ų11175%0.74972%0.723SS**  trans-76.5146.5170.3-71.5-26.7000109.5
547L30.8Very low32.5Very low168 Ų168110.3 Ų110.388%0.8871%0.709SS**  trans-164.9161.7147.7-104.4150.9000110.5
548S33.6Very low32.8Very low104 Ų104106.1 Ų106.173%0.72769%0.691SS**  trans-94.4166.1-14947.40000116.4
549S28.9Very low32.9Very low122 Ų122102.8 Ų102.885%0.85368%0.677SS**  trans-40.2136.6173.851.70000117
550G31.9Very low33.3Very low79 Ų79106.2 Ų106.281%0.81468%0.675SS**  trans-141.7122.8155.500000109
551S30.5Very low33.6Very low117 Ų117105.7 Ų105.782%0.81867%0.666SS**  trans-90.9129.4-166.552.10000113.9
552N33.2Very low33.7Very low158 Ų158106.7 Ų106.785%0.84567%0.667SS**  trans-147.5128.2155.9-106.2-20.4000109.1
553P34.7Very low34.1Very low133 Ų133107.6 Ų107.686%0.86466%0.664SS**SBendtrans-83.1115.9176.232.3-30.4000109.9
554G41.2Very low34.4Very low39 Ų39104.3 Ų104.340%0.40264%0.641SS.*SBendtrans-177.6-56.1175.800000115.8
555V46.9Very low34.9Very low30 Ų30102.8 Ų102.818%0.18264%0.64CS.*  trans-145.2126.9-179.1178.50000109Y92 Y94 F117 L126Y92-V555 HydrophobicContact CD1-CG1 3.77Å; Y94-V555 HydrophobicContact CD1-CG2 4.41Å; Y94-V555 HydrophobicContact CE1-CG2 4.21Å; F117-V555 HydrophobicContact CD1-CG2 3.97Å; F117-V555 HydrophobicContact CE1-CG2 3.8Å; L126-V555 HydrophobicContact CD2-CB 4.43Å; L126-V555 HydrophobicContact CD2-CG2 3.96Å
556V40.2Very low34.9Very low102 Ų102101.1 Ų101.162%0.61864%0.64SS**EExtended strand (participates in β ladder)trans-93.5106.6172.4-177.30000109.2T558V556-T558 HydrophobicContact CG1-CG2 4.1Å
557T41.6Very low35.6Very low76 Ų7698 Ų9847%0.46663%0.625SS.*EExtended strand (participates in β ladder)trans-93.9110.6172.8-52.20000109.5Y92Y92-T557 HydrophobicContact CD1-CG2 4.47Å; Y92-T557 HydrophobicContact CE1-CG2 3.82Å; Y92-T557 WeakPolarHBondContact CE1-OG1 3.45Å
558T36.8Very low35.9Very low81 Ų8193 Ų9350%0.49760%0.601SS.*  trans-108.495.8173.243.50000110.6H91 V556H91-T558 PolarHBondContact CE1-OG1 2.71Å; H91-T558 PolarHBondContact NE2-OG1 3.07Å; V556-T558 HydrophobicContact CG1-CG2 4.1Å
559G38.2Very low36.1Very low48 Ų4891.3 Ų91.350%0.49559%0.594SS.*  trans-175.9120.7173.300000112.4
560K36.5Very low36.3Very low166 Ų16689.3 Ų89.372%0.72259%0.593SS**  trans-73.5129.4167.1-74-176.4174.1-177.50108.7N562K560-N562 PolarHBondContact O-N 2.95Å; K560-N562 VanDerWaalsContact O-N 3.12Å
561V34.1Very low36.4Very low104 Ų10488.3 Ų88.363%0.6358%0.583SS**  trans-76.298.9-177.5-176.90000110.4T563 F564V561-T563 PolarHBondContact O-N 2.93Å; V561-F564 HydrophobicContact CG1-CB 4.27Å
562N32.3Very low36.5Very low148 Ų14890 Ų9079%0.79158%0.581SS**  trans-86.1100.2166.8-77.40.6000109.9K560 F564K560-N562 PolarHBondContact O-N 2.95Å; K560-N562 VanDerWaalsContact O-N 3.12Å; N562-F564 PolarHBondContact O-N 3.3Å
563T33.6Very low36.4Very low108 Ų10892.2 Ų92.266%0.66358%0.583SS**  trans47.457.2159.8-36.40000117.1V561 A565 S566V561-T563 PolarHBondContact O-N 2.93Å; T563-A565 PolarHBondContact O-N 3.33Å; T563-A565 VanDerWaalsContact O-N 3.11Å; T563-S566 PolarHBondContact O-N 3.07Å
564F36.2Very low36.4Very low32 Ų3292.9 Ų92.914%0.1458%0.58CS.*Hα-helixtrans-55.9-27.9178.5-153.1-88.6000114.4I89 M121 R122 M124 V561 N562 S566 V567 V568I89-F564 HydrophobicContact CG2-CD2 4.11Å; I89-F564 HydrophobicContact CG2-CE2 3.72Å; M121-F564 WeakPolarHBondContact O-CE1 3.16Å; R122-F564 WeakPolarHBondContact O-CD1 3.45Å; R122-F564 WeakPolarHBondContact O-CE1 3.38Å; M124-F564 HydrophobicContact CE-CZ 3.87Å; M124-F564 HydrophobicContact CG-CE2 3.72Å; M124-F564 HydrophobicContact CG-CZ 3.72Å; V561-F564 HydrophobicContact CG1-CB 4.27Å; N562-F564 PolarHBondContact O-N 3.3Å; F564-S566 VanDerWaalsContact C-N 3.32Å; F564-S566 PolarHBondContact O-N 3.01Å; F564-V567 PolarHBondContact O-N 2.93Å; F564-V568 HydrophobicContact CD1-CG2 3.5Å; F564-V568 HydrophobicContact CE1-CG2 3.39Å; F564-V568 PolarHBondContact O-N 3.41Å
565A35.4Very low35.9Very low74 Ų74100 Ų10061%0.61260%0.603SS**Hα-helixtrans-58.4-36.2-176.300000114.2T563 A569T563-A565 PolarHBondContact O-N 3.33Å; T563-A565 VanDerWaalsContact O-N 3.11Å; A565-A569 VanDerWaalsContact O-CB 3.25Å; A565-A569 WeakPolarHBondContact O-CB 3.49Å; A565-A569 PolarHBondContact O-N 3.21Å
566S32.1Very low35.3Very low95 Ų95106.4 Ų106.466%0.66464%0.636SS**Hα-helixtrans-69.3-34.3-179.3-1800000112.5T563 F564T563-S566 PolarHBondContact O-N 3.07Å; F564-S566 VanDerWaalsContact C-N 3.32Å; F564-S566 PolarHBondContact O-N 3.01Å
567V38.5Very low35.1Very low73 Ų73107.5 Ų107.544%0.44264%0.643SS.*Hα-helixtrans-78-27.7-175-177.40000112.2F564F564-V567 PolarHBondContact O-N 2.93Å
568V37.8Very low34.6Very low63 Ų63109 Ų10938%0.38266%0.657SS.*Hα-helixtrans-87.9-32.9179.5-178.60000112.6R64 F564R64-V568 PolarHBondContact NH1-O 2.76Å; F564-V568 HydrophobicContact CD1-CG2 3.5Å; F564-V568 HydrophobicContact CE1-CG2 3.39Å; F564-V568 PolarHBondContact O-N 3.41Å
569A37.4Very low34.7Very low70 Ų70112 Ų11258%0.57967%0.674SS**Hα-helixtrans-80.4-10.4-172.300000115.5A565 G571A565-A569 VanDerWaalsContact O-CB 3.25Å; A565-A569 WeakPolarHBondContact O-CB 3.49Å; A565-A569 PolarHBondContact O-N 3.21Å; A569-G571 PolarHBondContact O-N 3.4Å
570G34.1Very low34.7Very low80 Ų80116.1 Ų116.183%0.82569%0.69SS**THydrogen-bonded Turntrans-71.535.4-176.600000116.5
571G33.2Very low34.6Very low58 Ų58111.4 Ų111.460%0.59869%0.689SS**THydrogen-bonded Turntrans-146.610.6-174.400000116.1A569A569-G571 PolarHBondContact O-N 3.4Å
572L32.3Very low34.8Very low151 Ų151112.6 Ų112.679%0.79170%0.696SS**  trans-127.494.5174-76.6165.1000109.3
573K31.8Very low34.8Very low205 Ų205112 Ų11289%0.89169%0.693SS**  trans-141.9102.3160.4-83.7-164.9174-173.60107.3
574D34.3Very low35Very low148 Ų148114.6 Ų114.679%0.79170%0.698SS**  trans-67.1130.5170.5-55.6-59.7000109N576D574-N576 PolarHBondContact O-N 3.18Å
575E31.6Very low35.2Very low188 Ų188118 Ų11888%0.87973%0.726SS**  trans-70.8123.4166.1-73.8-171.4115.700108.5
576N32.5Very low35.3Very low164 Ų164120.2 Ų120.288%0.87773%0.734SS**  trans-130.6105.8167.5-137.6-0.4000108.9D574D574-N576 PolarHBondContact O-N 3.18Å
577T37.3Very low35.7Very low126 Ų126123.4 Ų123.477%0.77374%0.743SS**  trans-78.8135-172.4-43.20000110.9
578S30.6Very low35.8Very low107 Ų107124.1 Ų124.175%0.74875%0.751SS**  trans-66136.4-176.454.80000114.5
579V39.5Very low36.1Very low143 Ų143127 Ų12787%0.86777%0.769SS**  trans-131.6147.3147.6-1780000109.4
580T37.7Very low36.2Very low135 Ų135130.2 Ų130.283%0.82878%0.776SS**  trans-82.7146.3-162.149.60000116
581G33.5Very low36.6Very low68 Ų68131 Ų13170%0.70177%0.769SS**  117.1127.4114.900000120.1
582V38.5Very low37Very low128 Ų128133 Ų13378%0.77677%0.774SS**  trans83.3107.4146.4-169.20000118.8
583N33.8Very low37.4Very low135 Ų135130.9 Ų130.972%0.72277%0.77SS**  trans38.4143135.2-53.4-17.5000120.2
584Q37.7Very low37.9Very low164 Ų164128.6 Ų128.677%0.76676%0.763SS**  cis-168.6142.834.2-144.7159.645.800112.6
585S39.1Very low38.6Very low104 Ų104128.1 Ų128.173%0.72776%0.76SS**  trans50.4132.9151.948.50000123
586P37Very low39.4Very low120 Ų120132.4 Ų132.478%0.77978%0.78SS**  trans-102.1154.1175.839.5-33.4000114.7
587N41.4Very low39.8Very low162 Ų162130.8 Ų130.887%0.86678%0.775SS**  trans-171.1145.3152.7-93.1-27.2000106.6
588S40.9Very low39.9Very low88 Ų88131.1 Ų131.162%0.61578%0.775SS**  cis163.9150.5-16.753.20000105.6
589V44.7Very low40.4Very low122 Ų122132.4 Ų132.474%0.73978%0.777SS**  trans83.6116.5158.8-168.10000119.2
590N39.5Very low40.4Very low139 Ų139131.8 Ų131.874%0.74377%0.772SS**  trans90.4119.1141.6-81.56.3000124.6
591S41.5Very low40.6Very low97 Ų97131.6 Ų131.668%0.67877%0.768SS**  43.9142.5119.4760000120.5
592S41.9Very low41.1Very low99 Ų99135.8 Ų135.869%0.69277%0.772SS**  cis176.8164.5-1.144.50000109.9
593C40.6Very low41.3Very low106 Ų106136.4 Ų136.472%0.71677%0.772SS**  trans79.4143.4153.8-62.10000121.4
594H42.7Very low41.9Very low157 Ų157136.5 Ų136.573%0.72778%0.776SS**  trans73.9100.9155.8-66.1-55.4000121.3
595D48.1Very low42.2Very low139 Ų139134.2 Ų134.274%0.74378%0.777SS**  46.9107.6111.4-47.9-29000119.8
596E48.9Very low42.5Very low277 Ų277136.9 Ų136.9100%1.29478%0.781SS**  -141.40114.6-99.2-169.4141.800109.5

Retrieved 596 of 596 residues in 270 ms (Link to these results)

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