A0A077YZZ0_TRITR Loading...

HEGF and His Phos 1 domain containing protein

AlphaFold DB , UniProt , Accession A0A077YZZ0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 705 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M61.5Low89.8Confident90 Ų9030 Ų3044%0.44315%0.149SC..  0100.10-77.3-64.3-117.500104.5K3 E253 K254 F261M1-K3 VanDerWaalsContact C-N 3.3Å; M1-E253 WeakPolarHBondContact CE-O 3.23Å; M1-K254 HydrophobicContact CE-CB 3.62Å; M1-K254 HydrophobicContact CE-CG 4.46Å; M1-K254 HydrophobicContact SD-CB 3.61Å; M1-K254 HydrophobicContact SD-CD 4.29Å; M1-K254 HydrophobicContact SD-CG 3.93Å; M1-F261 HydrophobicContact CE-CE1 4.26Å; M1-F261 HydrophobicContact CE-CE2 3.48Å; M1-F261 VanDerWaalsContact CE-CE2 3.48Å; M1-F261 HydrophobicContact CE-CZ 3.2Å
2D76.6Confident90Very high147 Ų14729.1 Ų29.179%0.78614%0.144SC*.  trans-81.8-21.5-163.4-55.7-24.8000110.9
3K89.4Confident90Very high38 Ų3827.3 Ų27.317%0.16514%0.136CC..  trans-148.3145.9179-156.6173.4-179.4176.30113M1 F201 H204 G206 K207M1-K3 VanDerWaalsContact C-N 3.3Å; K3-F201 HydrophobicContact CB-CE2 3.95Å; K3-F201 HydrophobicContact CB-CZ 3.74Å; K3-F201 HydrophobicContact CD-CD2 4.08Å; K3-F201 HydrophobicContact CD-CE1 4.28Å; K3-F201 HydrophobicContact CD-CE2 3.62Å; K3-F201 HydrophobicContact CD-CZ 3.74Å; K3-F201 WeakPolarHBondContact CE-O 3.31Å; K3-F201 HydrophobicContact CG-CD2 4.31Å; K3-F201 HydrophobicContact CG-CE2 3.51Å; K3-F201 HydrophobicContact CG-CZ 3.79Å; K3-F201 PolarHBondContact NZ-O 3.17Å; K3-H204 WeakPolarHBondContact CE-O 3.48Å; K3-H204 PolarHBondContact NZ-O 3.35Å; K3-G206 VanDerWaalsContact CE-O 3.28Å; K3-G206 WeakPolarHBondContact CE-O 3.28Å; K3-G206 WeakPolarHBondContact CG-O 3.34Å; K3-K207 CarbonylContact C-O 3.59Å; K3-K207 VanDerWaalsContact CA-O 3.23Å; K3-K207 WeakPolarHBondContact CA-O 3.36Å
4K93.2Very high89.5Confident47 Ų4725.4 Ų25.420%0.20413%0.126CC..EExtended strand (participates in β ladder)trans-137.2156.7178.8-68.1177.1-178.2172.30110.7K207 Y208 L209 V250 L251K4-K207 PolarHBondContact N-O 3Å; K4-Y208 HydrophobicContact CB-CD1 3.91Å; K4-Y208 HydrophobicContact CB-CE1 3.98Å; K4-Y208 HydrophobicContact CD-CD1 4.42Å; K4-Y208 HydrophobicContact CD-CE1 3.64Å; K4-Y208 HydrophobicContact CG-CE1 4.38Å; K4-Y208 CarbonylContact O-C 3.46Å; K4-Y208 WeakPolarHBondContact O-CA 3.3Å; K4-L209 PolarHBondContact O-N 3.31Å; K4-V250 HydrophobicContact CB-CG1 4.46Å; K4-V250 HydrophobicContact CD-CG1 4.15Å; K4-L251 CarbonylContact C-O 3.58Å; K4-L251 VanDerWaalsContact CA-O 3.3Å; K4-L251 WeakPolarHBondContact CA-O 3.22Å; K4-L251 WeakPolarHBondContact CB-O 3.37Å
5I95.6Very high88.9Confident0 Ų025.7 Ų25.70%013%0.132CC..EExtended strand (participates in β ladder)trans-107.5127.3170.9-52177.1000107.7V7 V197 F201 L209 I211 L225 V250 L251 W258I5-V7 HydrophobicContact CG2-CG2 3.77Å; I5-V197 HydrophobicContact CD1-CG1 3.51Å; I5-F201 HydrophobicContact CD1-CB 4.44Å; I5-F201 HydrophobicContact CD1-CD2 3.76Å; I5-F201 HydrophobicContact CD1-CE2 4.23Å; I5-F201 HydrophobicContact CD1-CG 4.24Å; I5-F201 HydrophobicContact CG1-CD2 3.47Å; I5-F201 VanDerWaalsContact CG1-CD2 3.47Å; I5-F201 HydrophobicContact CG1-CE2 3.67Å; I5-F201 HydrophobicContact CG1-CG 4.42Å; I5-L209 CarbonylContact C-O 3.41Å; I5-L209 WeakPolarHBondContact CA-O 3.48Å; I5-L209 HydrophobicContact CD1-CD2 4.49Å; I5-L209 HydrophobicContact CG1-CB 4.41Å; I5-L209 HydrophobicContact CG1-CD2 4.22Å; I5-L209 HydrophobicContact CG2-CD2 4.36Å; I5-L209 HydrophobicContact CG2-CG 4.43Å; I5-I211 HydrophobicContact CG2-CD1 3.85Å; I5-I211 HydrophobicContact CG2-CG1 4.48Å; I5-L225 HydrophobicContact CD1-CD1 3.76Å; I5-V250 WeakPolarHBondContact O-CA 3.47Å; I5-L251 HydrophobicContact CB-CB 4.32Å; I5-L251 PolarHBondContact N-O 3.41Å; I5-L251 PolarHBondContact O-N 3.45Å; I5-W258 HydrophobicContact CD1-CH2 3.51Å; I5-W258 HydrophobicContact CD1-CZ3 3.51Å; I5-W258 HydrophobicContact CG1-CH2 4.2Å; I5-W258 HydrophobicContact CG1-CZ3 3.98Å
6L95.2Very high88.4Confident1 Ų127 Ų271%0.00514%0.139CC..EExtended strand (participates in β ladder)trans-110.9105.7175.3-174.471000107.5L90 I96 L209 F210 I211 C248 V250 P264L6-L90 HydrophobicContact CD2-CD2 4.27Å; L6-I96 HydrophobicContact CD2-CD1 3.72Å; L6-L209 PolarHBondContact N-O 3.26Å; L6-F210 HydrophobicContact CB-CD2 4Å; L6-F210 HydrophobicContact CD2-CD2 3.5Å; L6-F210 VanDerWaalsContact CD2-CD2 3.5Å; L6-F210 HydrophobicContact CD2-CE2 3.78Å; L6-F210 HydrophobicContact CD2-CG 4.36Å; L6-F210 HydrophobicContact CG-CD2 3.76Å; L6-F210 HydrophobicContact CG-CE2 4.11Å; L6-F210 WeakPolarHBondContact O-CA 3.35Å; L6-F210 WeakPolarHBondContact O-CD2 3.34Å; L6-I211 PolarHBondContact O-N 3.26Å; L6-C248 WeakPolarHBondContact CD1-SG 3.38Å; L6-V250 HydrophobicContact CD1-CG2 3.72Å; L6-P264 HydrophobicContact CD1-CG 3.96Å
7V96.9Very high87.9Confident0 Ų028.6 Ų28.60%015%0.15CC..EExtended strand (participates in β ladder)trans-101.7125.5176.5-169.70000108.2I5 I211 T213 M218 I221 C248 C249I5-V7 HydrophobicContact CG2-CG2 3.77Å; V7-I211 CarbonylContact C-O 3.48Å; V7-I211 WeakPolarHBondContact CA-O 3.39Å; V7-T213 HydrophobicContact CG1-CG2 3.6Å; V7-M218 HydrophobicContact CB-CE 4.21Å; V7-M218 HydrophobicContact CB-CG 4.42Å; V7-M218 HydrophobicContact CG1-CB 3.98Å; V7-M218 HydrophobicContact CG1-CE 3.96Å; V7-M218 HydrophobicContact CG1-CG 4.1Å; V7-M218 WeakPolarHBondContact O-CE 3.45Å; V7-I221 HydrophobicContact CG1-CD1 4.37Å; V7-I221 HydrophobicContact CG2-CD1 4.46Å; V7-I221 HydrophobicContact CG2-CG2 4.28Å; V7-C248 CarbonylContact O-C 2.87Å; V7-C248 VanDerWaalsContact O-CA 3.32Å; V7-C248 WeakPolarHBondContact O-CA 3.39Å; V7-C249 HydrophobicContact CB-CB 4.41Å; V7-C249 PolarHBondContact N-O 3.43Å; V7-C249 PolarHBondContact O-N 3.46Å
8L96.4Very high87.1Confident1 Ų127.9 Ų27.91%0.00515%0.146CC..EExtended strand (participates in β ladder)trans-119.2134.6177.7-176.976.5000109.1V86 T116 V120 F210 I211 V212 T213 L246 S247 C248 I265L8-V86 HydrophobicContact CD1-CG1 4.34Å; L8-V86 HydrophobicContact CD2-CG1 4.03Å; L8-T116 HydrophobicContact CD2-CG2 4.23Å; L8-V120 HydrophobicContact CD2-CG2 4.33Å; L8-F210 HydrophobicContact CB-CE2 3.81Å; L8-F210 HydrophobicContact CB-CZ 4.3Å; L8-F210 HydrophobicContact CD2-CE2 4.16Å; L8-F210 HydrophobicContact CD2-CZ 3.86Å; L8-I211 PolarHBondContact N-O 2.99Å; L8-V212 HydrophobicContact CB-CG2 4.34Å; L8-V212 HydrophobicContact CD2-CG2 4.29Å; L8-V212 CarbonylContact O-C 3.45Å; L8-V212 VanDerWaalsContact O-CA 3.31Å; L8-V212 WeakPolarHBondContact O-CA 3.28Å; L8-T213 PolarHBondContact O-N 3.47Å; L8-L246 HydrophobicContact CD1-CD2 4.38Å; L8-L246 HydrophobicContact CD2-CD2 4.16Å; L8-L246 HydrophobicContact CG-CD2 4.36Å; L8-S247 WeakPolarHBondContact CA-O 3.3Å; L8-S247 WeakPolarHBondContact CD1-O 3.21Å; L8-C248 HydrophobicContact CD1-CB 4.03Å; L8-I265 HydrophobicContact CD1-CD1 3.74Å
9T95.3Very high86Confident0 Ų030.2 Ų30.20%016%0.158CC..EExtended strand (participates in β ladder)trans-78.1146.8169.957.80000110.7T213 M218 I243 P244 L246 S247T9-T213 CarbonylContact C-O 3.52Å; T9-T213 WeakPolarHBondContact CA-O 3.18Å; T9-M218 HydrophobicContact CG2-CE 3.56Å; T9-M218 HydrophobicContact CG2-SD 4.22Å; T9-I243 HydrophobicContact CG2-CG2 3.79Å; T9-P244 PolarHBondContact OG1-O 3.41Å; T9-L246 WeakPolarHBondContact O-CA 3.44Å; T9-L246 PolarHBondContact O-N 3.47Å; T9-L246 WeakPolarHBondContact OG1-CA 3.15Å; T9-L246 PolarHBondContact OG1-N 2.91Å; T9-S247 PolarHBondContact N-O 2.85Å; T9-S247 PolarHBondContact OG1-N 2.9Å
10H93.7Very high84.3Confident6 Ų637.5 Ų37.53%0.02819%0.189CC..  trans-53.9156.9173.967.889.1000113.4C113 T213 H214 R245 L246H10-C113 HydrophobicContact CB-CB 4.5Å; H10-T213 PolarHBondContact N-O 2.9Å; H10-H214 AromaticContact CD2-CE1 3.81Å; H10-H214 AromaticContact CD2-ND1 3.25Å; H10-H214 PolarHBondContact CD2-ND1 3.13Å; H10-H214 AromaticContact NE2-CE1 3.88Å; H10-H214 AromaticContact NE2-ND1 3.17Å; H10-H214 PolarHBondContact NE2-ND1 2.98Å; H10-H214 VanDerWaalsContact NE2-ND1 3.17Å; H10-R245 PolarHBondContact CE1-NE 3.43Å; H10-R245 PolarHBondContact CE1-NH1 3.15Å; H10-R245 VanDerWaalsContact CE1-NH1 3.28Å; H10-R245 PolarHBondContact NE2-NH1 2.74Å; H10-R245 VanDerWaalsContact NE2-NH1 3.13Å; H10-R245 WeakPolarHBondContact O-CB 3.47Å; H10-R245 VanDerWaalsContact O-CD 3.25Å; H10-R245 WeakPolarHBondContact O-CD 3.43Å; H10-L246 PolarHBondContact O-N 3.45Å
11A94.4Very high82.4Confident0 Ų040.8 Ų40.80%021%0.211CC..  trans-76178.6173.300000112.2S13 L75 G79 S83 T116 L246A11-S13 PolarHBondContact O-N 3.42Å; A11-L75 HydrophobicContact CB-CD1 4.39Å; A11-L75 HydrophobicContact CB-CD2 3.9Å; A11-G79 VanDerWaalsContact CB-O 3.24Å; A11-G79 WeakPolarHBondContact CB-O 3.33Å; A11-S83 WeakPolarHBondContact CB-OG 3.32Å; A11-T116 HydrophobicContact CB-CG2 4.48Å; A11-T116 PolarHBondContact N-OG1 3.11Å; A11-L246 HydrophobicContact CB-CD1 4.14Å; A11-L246 HydrophobicContact CB-CD2 3.89Å; A11-L246 HydrophobicContact CB-CG 3.97Å
12E92.4Very high81.9Confident19 Ų1939.5 Ų39.59%0.08921%0.208CC..  trans-55.8122.8179.5-173.7-176.592.800111.8D16 V17 N54 L75 T76 Y270E12-D16 HydrophobicContact CG-CB 4.28Å; E12-V17 HydrophobicContact CG-CG2 3.51Å; E12-V17 WeakPolarHBondContact OE1-CG2 3.43Å; E12-N54 PolarHBondContact OE1-ND2 3.21Å; E12-L75 WeakPolarHBondContact O-CA 3.31Å; E12-L75 WeakPolarHBondContact O-CD2 3.42Å; E12-T76 HydrophobicContact CG-CG2 4.07Å; E12-T76 PolarHBondContact O-N 2.85Å; E12-T76 PolarHBondContact O-OG1 2.91Å; E12-T76 PolarHBondContact OE1-OG1 3.21Å; E12-Y270 PolarHBondContact OE2-OH 2.97Å
13S89.4Confident81.2Confident6 Ų634.2 Ų34.24%0.04218%0.18CC..BIsolated β-bridgetrans-100.8161.2174.769.40000111.9A11 S15 D16 P74 T76A11-S13 PolarHBondContact O-N 3.42Å; S13-S15 PolarHBondContact O-N 3.47Å; S13-D16 PolarHBondContact N-OD2 3.11Å; S13-D16 VanDerWaalsContact O-CB 3.31Å; S13-D16 WeakPolarHBondContact O-CB 3.47Å; S13-D16 PolarHBondContact O-N 3.42Å; S13-D16 PolarHBondContact OG-OD2 3.38Å; S13-P74 CarbonylContact C-O 3.45Å; S13-P74 WeakPolarHBondContact CA-O 3.44Å; S13-P74 VanDerWaalsContact CB-O 3.3Å; S13-P74 WeakPolarHBondContact CB-O 3.42Å; S13-T76 VanDerWaalsContact C-CG2 3.49Å; S13-T76 WeakPolarHBondContact O-CG2 3.41Å
14C83.6Confident80.2Confident0 Ų032.4 Ų32.40%017%0.172CC..Hα-helixtrans-54.1-40.5174.8-66.50000111.2D16 V17 F18 W24 P56 S73 P74C14-D16 PolarHBondContact O-N 3.08Å; C14-V17 PolarHBondContact O-N 3.42Å; C14-V17 VanDerWaalsContact O-N 3.1Å; C14-F18 HydrophobicContact CB-CD2 3.95Å; C14-F18 HydrophobicContact CB-CE2 4.4Å; C14-F18 VanDerWaalsContact O-CD2 3.3Å; C14-F18 WeakPolarHBondContact O-CD2 3.5Å; C14-F18 PolarHBondContact O-N 3.4Å; C14-W24 HydrophobicContact CB-CD2 3.83Å; C14-W24 HydrophobicContact CB-CE3 3.96Å; C14-W24 HydrophobicContact CB-CG 4.23Å; C14-W24 HydrophobicContact CB-CZ3 4.36Å; C14-P56 VanDerWaalsContact SG-CD 3.55Å; C14-S73 WeakPolarHBondContact CB-OG 3.49Å; C14-S73 PolarHBondContact N-OG 3.02Å; C14-S73 VanDerWaalsContact N-OG 3.08Å; C14-P74 HydrophobicContact CB-CG 4.5Å; C14-P74 PolarHBondContact N-O 3.44Å
15S79.9Confident78.8Confident30 Ų3030.3 Ų30.321%0.2116%0.163CC..Hα-helixtrans-59.8-27.5173.4-690000115.6S13 V17 D19 S73S13-S15 PolarHBondContact O-N 3.47Å; S15-V17 VanDerWaalsContact C-N 3.28Å; S15-V17 PolarHBondContact O-N 2.95Å; S15-D19 WeakPolarHBondContact CA-OD1 3.3Å; S15-D19 VanDerWaalsContact CA-OD2 3.27Å; S15-D19 WeakPolarHBondContact CA-OD2 3.33Å; S15-D19 WeakPolarHBondContact CB-OD2 3.34Å; S15-D19 WeakPolarHBondContact O-CB 3.45Å; S15-D19 PolarHBondContact OG-OD2 2.83Å; S15-S73 PolarHBondContact N-OG 3.5Å; S15-S73 WeakPolarHBondContact OG-CB 3.23Å
16D81.7Confident77.2Confident47 Ų4734.5 Ų34.525%0.25119%0.185SC..Hα-helixtrans-71.5-29178.3-67.5-36000112.2E12 S13 C14 R245E12-D16 HydrophobicContact CG-CB 4.28Å; S13-D16 PolarHBondContact N-OD2 3.11Å; S13-D16 VanDerWaalsContact O-CB 3.31Å; S13-D16 WeakPolarHBondContact O-CB 3.47Å; S13-D16 PolarHBondContact O-N 3.42Å; S13-D16 PolarHBondContact OG-OD2 3.38Å; C14-D16 PolarHBondContact O-N 3.08Å; D16-R245 IonicContact OD1-CZ 2.76Å; D16-R245 IonicContact OD1-NE 2.87Å; D16-R245 PolarHBondContact OD1-NE 2.89Å; D16-R245 IonicContact OD1-NH2 3.67Å; D16-R245 PolarHBondContact OD1-NH2 2.8Å; D16-R245 IonicContact OD2-CZ 3.26Å; D16-R245 IonicContact OD2-NE 3.8Å; D16-R245 PolarHBondContact OD2-NE 2.56Å; D16-R245 IonicContact OD2-NH2 3.89Å; D16-R245 PolarHBondContact OD2-NH2 3.24Å
17V78.9Confident75.6Confident54 Ų5437.2 Ų37.233%0.32720%0.199SC..Hα-helixtrans-101.5-44.6-170.6-177.40000111.6E12 C14 S15 T76E12-V17 HydrophobicContact CG-CG2 3.51Å; E12-V17 WeakPolarHBondContact OE1-CG2 3.43Å; C14-V17 PolarHBondContact O-N 3.42Å; C14-V17 VanDerWaalsContact O-N 3.1Å; S15-V17 VanDerWaalsContact C-N 3.28Å; S15-V17 PolarHBondContact O-N 2.95Å; V17-T76 HydrophobicContact CG2-CG2 3.93Å
18F74.6Confident73.9Confident17 Ų1737.3 Ų37.38%0.07520%0.199CC..THydrogen-bonded Turntrans-105.6-35-162.9-58.5-63.5000114C14 K20 T21 V22 W24 D52 N54 F55 T76C14-F18 HydrophobicContact CB-CD2 3.95Å; C14-F18 HydrophobicContact CB-CE2 4.4Å; C14-F18 VanDerWaalsContact O-CD2 3.3Å; C14-F18 WeakPolarHBondContact O-CD2 3.5Å; C14-F18 PolarHBondContact O-N 3.4Å; F18-K20 PolarHBondContact O-N 2.97Å; F18-T21 PolarHBondContact O-N 2.8Å; F18-T21 VanDerWaalsContact O-N 3.09Å; F18-T21 PolarHBondContact O-OG1 3.13Å; F18-T21 VanDerWaalsContact O-OG1 3.06Å; F18-V22 CarbonylContact C-O 2.94Å; F18-V22 PolarHBondContact O-N 2.91Å; F18-W24 HydrophobicContact CB-CB 3.44Å; F18-W24 VanDerWaalsContact CB-CB 3.44Å; F18-W24 HydrophobicContact CD2-CB 4.32Å; F18-W24 HydrophobicContact CG-CB 4.22Å; F18-D52 HydrophobicContact CE1-CB 4.01Å; F18-D52 HydrophobicContact CZ-CB 4.12Å; F18-N54 HydrophobicContact CZ-CB 4.21Å; F18-F55 HydrophobicContact CB-CZ 4.39Å; F18-F55 HydrophobicContact CD1-CE2 4.09Å; F18-F55 AromaticContact CD1-CZ 3.81Å; F18-F55 HydrophobicContact CD1-CZ 3.81Å; F18-F55 HydrophobicContact CD2-CD1 4.17Å; F18-F55 AromaticContact CD2-CE1 3.42Å; F18-F55 HydrophobicContact CD2-CE1 3.42Å; F18-F55 VanDerWaalsContact CD2-CE1 3.42Å; F18-F55 HydrophobicContact CD2-CE2 4.22Å; F18-F55 AromaticContact CD2-CZ 3.47Å; F18-F55 HydrophobicContact CD2-CZ 3.47Å; F18-F55 VanDerWaalsContact CD2-CZ 3.47Å; F18-F55 HydrophobicContact CE1-CD2 4.37Å; F18-F55 AromaticContact CE1-CE2 3.7Å; F18-F55 HydrophobicContact CE1-CE2 3.7Å; F18-F55 AromaticContact CE1-CZ 3.85Å; F18-F55 HydrophobicContact CE1-CZ 3.85Å; F18-F55 AromaticContact CE2-CD1 3.75Å; F18-F55 HydrophobicContact CE2-CD1 3.75Å; F18-F55 HydrophobicContact CE2-CD2 4.13Å; F18-F55 AromaticContact CE2-CE1 3.44Å; F18-F55 HydrophobicContact CE2-CE1 3.44Å; F18-F55 VanDerWaalsContact CE2-CE1 3.44Å; F18-F55 AromaticContact CE2-CE2 3.85Å; F18-F55 HydrophobicContact CE2-CE2 3.85Å; F18-F55 HydrophobicContact CE2-CG 4.08Å; F18-F55 AromaticContact CE2-CZ 3.52Å; F18-F55 HydrophobicContact CE2-CZ 3.52Å; F18-F55 HydrophobicContact CG-CE1 4.04Å; F18-F55 HydrophobicContact CG-CE2 4.33Å; F18-F55 AromaticContact CG-CZ 3.63Å; F18-F55 HydrophobicContact CG-CZ 3.63Å; F18-F55 HydrophobicContact CZ-CD1 4.31Å; F18-F55 AromaticContact CZ-CD2 3.85Å; F18-F55 HydrophobicContact CZ-CD2 3.85Å; F18-F55 HydrophobicContact CZ-CE1 4.06Å; F18-F55 AromaticContact CZ-CE2 3.57Å; F18-F55 HydrophobicContact CZ-CE2 3.57Å; F18-F55 HydrophobicContact CZ-CG 4.21Å; F18-F55 AromaticContact CZ-CZ 3.7Å; F18-F55 HydrophobicContact CZ-CZ 3.7Å; F18-T76 HydrophobicContact CE2-CG2 4.3Å
19D65.5Low72Confident70 Ų7038 Ų3837%0.37420%0.204SC..THydrogen-bonded Turntrans-61.2-20-173.2-69.311.1000114.6S15 T21S15-D19 WeakPolarHBondContact CA-OD1 3.3Å; S15-D19 VanDerWaalsContact CA-OD2 3.27Å; S15-D19 WeakPolarHBondContact CA-OD2 3.33Å; S15-D19 WeakPolarHBondContact CB-OD2 3.34Å; S15-D19 WeakPolarHBondContact O-CB 3.45Å; S15-D19 PolarHBondContact OG-OD2 2.83Å; D19-T21 PolarHBondContact O-N 3.33Å
20K52Low69.8Low176 Ų17645.5 Ų45.577%0.76523%0.232SC*.THydrogen-bonded Turntrans-71.5-10179.2-68.6-175-179.5172.50113.8F18F18-K20 PolarHBondContact O-N 2.97Å
21T45.4Very low67Low107 Ų10748.5 Ų48.566%0.65625%0.254SS*.THydrogen-bonded Turntrans-133-38.9-169.652.20000113.3F18 D19F18-T21 PolarHBondContact O-N 2.8Å; F18-T21 VanDerWaalsContact O-N 3.09Å; F18-T21 PolarHBondContact O-OG1 3.13Å; F18-T21 VanDerWaalsContact O-OG1 3.06Å; D19-T21 PolarHBondContact O-N 3.33Å
22V49.8Very low64.2Low63 Ų6351.8 Ų51.838%0.38229%0.288SS..SBendtrans-153.4148.4179.2-173.20000106.3F18 W24 L27F18-V22 CarbonylContact C-O 2.94Å; F18-V22 PolarHBondContact O-N 2.91Å; V22-W24 PolarHBondContact O-N 3.07Å; V22-L27 HydrophobicContact CB-CD1 4.01Å; V22-L27 HydrophobicContact CB-CD2 4.32Å; V22-L27 HydrophobicContact CB-CG 4.07Å; V22-L27 HydrophobicContact CG1-CD1 4.35Å; V22-L27 HydrophobicContact CG1-CD2 3.96Å; V22-L27 HydrophobicContact CG1-CG 3.85Å
23D62.1Low61.3Low36 Ų3661.9 Ų61.919%0.19333%0.326CS..  trans-54.4110.916417114.2000109.6L25 L26 L27 F70D23-L25 PolarHBondContact O-N 2.79Å; D23-L25 VanDerWaalsContact O-N 3.13Å; D23-L25 WeakPolarHBondContact OD1-CB 3.46Å; D23-L25 PolarHBondContact OD1-N 3.5Å; D23-L26 HydrophobicContact CB-CB 4.29Å; D23-L26 HydrophobicContact CB-CD1 3.91Å; D23-L26 HydrophobicContact CB-CG 4.05Å; D23-L26 WeakPolarHBondContact O-CB 3.48Å; D23-L26 PolarHBondContact O-N 3.4Å; D23-L26 VanDerWaalsContact OD2-CG 3.28Å; D23-L26 WeakPolarHBondContact OD2-CG 3.13Å; D23-L27 PolarHBondContact O-N 2.68Å; D23-F70 HydrophobicContact CB-CE1 4.2Å; D23-F70 WeakPolarHBondContact OD1-CE1 3.34Å; D23-F70 WeakPolarHBondContact OD2-CE1 3.39Å; D23-F70 WeakPolarHBondContact OD2-CZ 3.31Å
24W68.3Low58.8Low1 Ų165.2 Ų65.20%0.00434%0.342CS..Hα-helixtrans-59.2-27.3-176.975.8-82.7000112.3C14 F18 V22 L27 Y28 F55 L59 W69 P74C14-W24 HydrophobicContact CB-CD2 3.83Å; C14-W24 HydrophobicContact CB-CE3 3.96Å; C14-W24 HydrophobicContact CB-CG 4.23Å; C14-W24 HydrophobicContact CB-CZ3 4.36Å; F18-W24 HydrophobicContact CB-CB 3.44Å; F18-W24 VanDerWaalsContact CB-CB 3.44Å; F18-W24 HydrophobicContact CD2-CB 4.32Å; F18-W24 HydrophobicContact CG-CB 4.22Å; V22-W24 PolarHBondContact O-N 3.07Å; W24-L27 WeakPolarHBondContact O-CB 3.38Å; W24-L27 PolarHBondContact O-N 3.02Å; W24-Y28 WeakPolarHBondContact O-CB 3.32Å; W24-Y28 PolarHBondContact O-N 2.67Å; W24-F55 HydrophobicContact CB-CE1 4.11Å; W24-F55 HydrophobicContact CB-CZ 4.32Å; W24-F55 HydrophobicContact CE3-CD1 4.31Å; W24-F55 AromaticContact CE3-CE1 3.79Å; W24-F55 HydrophobicContact CE3-CE1 3.79Å; W24-L59 HydrophobicContact CH2-CD1 3.98Å; W24-L59 HydrophobicContact CH2-CD2 4.2Å; W24-L59 HydrophobicContact CZ3-CD1 3.9Å; W24-L59 HydrophobicContact CZ3-CD2 4.26Å; W24-W69 HydrophobicContact CH2-CB 3.85Å; W24-W69 HydrophobicContact CH2-CG 4.23Å; W24-W69 HydrophobicContact CZ2-CB 3.7Å; W24-P74 HydrophobicContact CH2-CG 3.76Å; W24-P74 VanDerWaalsContact CZ2-CD 3.5Å; W24-P74 HydrophobicContact CZ2-CG 4.38Å; W24-P74 HydrophobicContact CZ3-CG 4.3Å
25L63.8Low56.7Low2 Ų270.5 Ų70.51%0.0137%0.37CS..Hα-helixtrans-71.7-38.3178.8-158.765.2000110.8D23 L27 Y28 S29 L59 V66 W69 F70D23-L25 PolarHBondContact O-N 2.79Å; D23-L25 VanDerWaalsContact O-N 3.13Å; D23-L25 WeakPolarHBondContact OD1-CB 3.46Å; D23-L25 PolarHBondContact OD1-N 3.5Å; L25-L27 VanDerWaalsContact C-N 3.33Å; L25-Y28 CarbonylContact O-C 3.59Å; L25-Y28 PolarHBondContact O-N 2.96Å; L25-S29 WeakPolarHBondContact O-CB 3.43Å; L25-S29 PolarHBondContact O-N 2.68Å; L25-S29 PolarHBondContact O-OG 2.78Å; L25-S29 VanDerWaalsContact O-OG 3.05Å; L25-L59 HydrophobicContact CD1-CD1 4.29Å; L25-V66 HydrophobicContact CD1-CG2 3.63Å; L25-V66 HydrophobicContact CD2-CG1 4.49Å; L25-V66 HydrophobicContact CD2-CG2 3.82Å; L25-V66 WeakPolarHBondContact CD2-O 3.4Å; L25-V66 HydrophobicContact CG-CG2 3.86Å; L25-W69 HydrophobicContact CD1-CB 3.81Å; L25-W69 HydrophobicContact CD1-CG 4.33Å; L25-W69 HydrophobicContact CD2-CB 4.36Å; L25-F70 HydrophobicContact CD2-CD2 4.05Å; L25-F70 HydrophobicContact CD2-CE2 3.92Å; L25-F70 HydrophobicContact CD2-CG 4.43Å; L25-F70 HydrophobicContact CD2-CZ 4.24Å
26L61.5Low55Low88 Ų8870 Ų7046%0.46136%0.364SS..Hα-helixtrans-63.1-39.3171.4-71.9174.4000111.8D23 Y28 S29D23-L26 HydrophobicContact CB-CB 4.29Å; D23-L26 HydrophobicContact CB-CD1 3.91Å; D23-L26 HydrophobicContact CB-CG 4.05Å; D23-L26 WeakPolarHBondContact O-CB 3.48Å; D23-L26 PolarHBondContact O-N 3.4Å; D23-L26 VanDerWaalsContact OD2-CG 3.28Å; D23-L26 WeakPolarHBondContact OD2-CG 3.13Å; L26-Y28 VanDerWaalsContact C-N 3.34Å; L26-S29 CarbonylContact O-C 3.18Å; L26-S29 VanDerWaalsContact O-C 3.28Å; L26-S29 PolarHBondContact O-N 3.47Å
27L61.9Low53Low59 Ų5971.5 Ų71.531%0.30937%0.372SS..Hα-helixtrans-61.8-45.3173.4-66.7177.4000110.7V22 D23 W24 L25 S29 P51 F55V22-L27 HydrophobicContact CB-CD1 4.01Å; V22-L27 HydrophobicContact CB-CD2 4.32Å; V22-L27 HydrophobicContact CB-CG 4.07Å; V22-L27 HydrophobicContact CG1-CD1 4.35Å; V22-L27 HydrophobicContact CG1-CD2 3.96Å; V22-L27 HydrophobicContact CG1-CG 3.85Å; D23-L27 PolarHBondContact O-N 2.68Å; W24-L27 WeakPolarHBondContact O-CB 3.38Å; W24-L27 PolarHBondContact O-N 3.02Å; L25-L27 VanDerWaalsContact C-N 3.33Å; L27-S29 VanDerWaalsContact C-N 3.34Å; L27-P51 HydrophobicContact CB-CG 4.27Å; L27-P51 WeakPolarHBondContact O-CG 3.28Å; L27-F55 HydrophobicContact CB-CZ 4.23Å; L27-F55 HydrophobicContact CD1-CZ 4.38Å
28Y61.5Low51.4Low2 Ų271.3 Ų71.31%0.00837%0.373CS..Hα-helixtrans-66.6-34178.6-161.8-93.8000112.4W24 L25 L26 W49 L50 F55 P56 I57 L59W24-Y28 WeakPolarHBondContact O-CB 3.32Å; W24-Y28 PolarHBondContact O-N 2.67Å; L25-Y28 CarbonylContact O-C 3.59Å; L25-Y28 PolarHBondContact O-N 2.96Å; L26-Y28 VanDerWaalsContact C-N 3.34Å; Y28-W49 HydrophobicContact CD1-CH2 4.45Å; Y28-W49 HydrophobicContact CD1-CZ3 4.2Å; Y28-W49 HydrophobicContact CE1-CH2 4.37Å; Y28-W49 AromaticContact CE1-CZ3 3.81Å; Y28-W49 HydrophobicContact CE1-CZ3 3.81Å; Y28-W49 WeakPolarHBondContact O-CH2 3.44Å; Y28-L50 HydrophobicContact CE2-CD2 4.11Å; Y28-F55 HydrophobicContact CD2-CB 4.31Å; Y28-F55 AromaticContact CD2-CD1 3.91Å; Y28-F55 HydrophobicContact CD2-CD1 3.91Å; Y28-F55 HydrophobicContact CD2-CG 4.15Å; Y28-F55 HydrophobicContact CE2-CB 4.31Å; Y28-P56 PolarHBondContact OH-O 3.34Å; Y28-I57 PolarHBondContact OH-O 3.44Å; Y28-L59 HydrophobicContact CD1-CD1 3.7Å; Y28-L59 HydrophobicContact CD1-CG 4.29Å; Y28-L59 HydrophobicContact CE1-CB 4.39Å; Y28-L59 HydrophobicContact CE1-CD1 3.56Å; Y28-L59 HydrophobicContact CE1-CG 3.67Å; Y28-L59 HydrophobicContact CE2-CG 4.36Å; Y28-L59 HydrophobicContact CG-CD1 4.3Å; Y28-L59 PolarHBondContact OH-N 3.4Å
29S55.8Low50Low15 Ų1577.9 Ų77.911%0.10540%0.404CS..SBendtrans-10970.618077.70000111.7L25 L26 L27 S31L25-S29 WeakPolarHBondContact O-CB 3.43Å; L25-S29 PolarHBondContact O-N 2.68Å; L25-S29 PolarHBondContact O-OG 2.78Å; L25-S29 VanDerWaalsContact O-OG 3.05Å; L26-S29 CarbonylContact O-C 3.18Å; L26-S29 VanDerWaalsContact O-C 3.28Å; L26-S29 PolarHBondContact O-N 3.47Å; L27-S29 VanDerWaalsContact C-N 3.34Å; S29-S31 VanDerWaalsContact C-N 3.31Å; S29-S31 PolarHBondContact O-N 2.97Å
30R49Very low49Very low157 Ų15778.3 Ų78.359%0.59241%0.406SS*.THydrogen-bonded Turntrans-6188.8174-98.4-172.4169.6-175.3-2.2111.5
31S36.3Very low48.6Very low69 Ų6971.6 Ų71.648%0.48338%0.376SS..THydrogen-bonded Turntrans150.5-6.1152.954.80000114.8S29 R33S29-S31 VanDerWaalsContact C-N 3.31Å; S29-S31 PolarHBondContact O-N 2.97Å; S31-R33 PolarHBondContact O-N 3.41Å; S31-R33 PolarHBondContact OG-N 2.92Å
32G35.6Very low48.2Very low70 Ų7070.3 Ų70.372%0.72237%0.371SS*.SBendtrans58.911-16900000113.8
33R30.7Very low47.8Very low230 Ų23073.1 Ų73.187%0.86838%0.379SS*.  trans-124.1-0.7-175.6-69.2-177.2-171.3-175.33.3113.8S31S31-R33 PolarHBondContact O-N 3.41Å; S31-R33 PolarHBondContact OG-N 2.92Å
34M36.4Very low47Very low77 Ų7771.9 Ų71.938%0.37937%0.371SS..  trans-104123-173.3-77-171.863.500112.7I36 W49M34-I36 PolarHBondContact O-N 3.44Å; M34-W49 HydrophobicContact CB-CZ2 4.43Å; M34-W49 HydrophobicContact CE-CZ2 3.58Å; M34-W49 VanDerWaalsContact CE-NE1 3.29Å; M34-W49 HydrophobicContact SD-CZ2 4.09Å
35N40Very low45.7Very low111 Ų11176.6 Ų76.659%0.59440%0.395SS*.  trans-72.2105.2178.1-159.4-4.5000109.6L37 S38N35-L37 PolarHBondContact O-N 2.86Å; N35-L37 WeakPolarHBondContact OD1-CB 3.34Å; N35-S38 PolarHBondContact O-N 3.14Å; N35-S38 VanDerWaalsContact O-N 3.09Å
36I45.1Very low44.6Very low18 Ų1883.4 Ų83.49%0.09243%0.432CS..THydrogen-bonded Turntrans-60.5-17.9178.5-75.2160.6000112.1M34 S38 W49 V66M34-I36 PolarHBondContact O-N 3.44Å; I36-S38 VanDerWaalsContact C-N 3.31Å; I36-S38 PolarHBondContact O-N 3.42Å; I36-W49 HydrophobicContact CG1-CH2 4.45Å; I36-V66 HydrophobicContact CD1-CB 3.65Å; I36-V66 HydrophobicContact CD1-CG1 4.2Å; I36-V66 HydrophobicContact CD1-CG2 3.02Å; I36-V66 HydrophobicContact CG1-CG2 4.38Å
37L39.8Very low43.7Very low80 Ų8085.3 Ų85.342%0.41944%0.438SS..THydrogen-bonded Turntrans-78.51.3176.2-52.1175.9000114.7N35 H39 E61N35-L37 PolarHBondContact O-N 2.86Å; N35-L37 WeakPolarHBondContact OD1-CB 3.34Å; L37-H39 PolarHBondContact O-N 3.26Å; L37-E61 HydrophobicContact CD2-CB 3.71Å; L37-E61 HydrophobicContact CD2-CG 3.53Å
38S43.9Very low42.8Very low50 Ų5085.6 Ų85.635%0.3546%0.456SS..  trans-72.2122.3177.499.50000111.3N35 I36 D40 K44N35-S38 PolarHBondContact O-N 3.14Å; N35-S38 VanDerWaalsContact O-N 3.09Å; I36-S38 VanDerWaalsContact C-N 3.31Å; I36-S38 PolarHBondContact O-N 3.42Å; S38-D40 VanDerWaalsContact C-N 3.26Å; S38-D40 PolarHBondContact O-N 3.45Å; S38-K44 PolarHBondContact O-NZ 2.85Å; S38-K44 WeakPolarHBondContact OG-CE 3.46Å; S38-K44 PolarHBondContact OG-NZ 2.79Å
39H45.1Very low42.5Very low154 Ų15487.5 Ų87.571%0.71346%0.463SS*.SBendtrans-72.1-7.6-175.7-72.3-32000115.2L37 W41 E61L37-H39 PolarHBondContact O-N 3.26Å; H39-W41 VanDerWaalsContact C-N 3.34Å; H39-W41 PolarHBondContact O-N 2.83Å; H39-W41 VanDerWaalsContact O-N 3.07Å; H39-E61 IonicContact CE1-OE1 3.2Å; H39-E61 PolarHBondContact CE1-OE1 3.26Å; H39-E61 IonicContact ND1-OE1 2.76Å; H39-E61 PolarHBondContact ND1-OE1 3.03Å
40D45.5Very low42.8Very low79 Ų7990 Ų9042%0.42248%0.475SS..  trans-89.769.5-176.9-162.6-3.5000111.9S38 S42 K43S38-D40 VanDerWaalsContact C-N 3.26Å; S38-D40 PolarHBondContact O-N 3.45Å; D40-S42 VanDerWaalsContact C-N 3.34Å; D40-S42 PolarHBondContact OD1-OG 3.47Å; D40-K43 PolarHBondContact O-N 2.99Å
41W42.4Very low43.4Very low36 Ų3684.9 Ų84.914%0.13646%0.462CS..Hα-helixtrans-68.9-29.9-178.6-8287.6000113.7H39 K43 K44 I45 I57 Q58H39-W41 VanDerWaalsContact C-N 3.34Å; H39-W41 PolarHBondContact O-N 2.83Å; H39-W41 VanDerWaalsContact O-N 3.07Å; W41-K43 PolarHBondContact O-N 2.58Å; W41-K44 HydrophobicContact CD2-CD 4.28Å; W41-K44 HydrophobicContact CE3-CD 4.26Å; W41-K44 HydrophobicContact CZ3-CD 4.48Å; W41-K44 PolarHBondContact O-N 2.55Å; W41-I45 PolarHBondContact O-N 2.63Å; W41-I57 WeakPolarHBondContact CZ3-O 3.29Å; W41-Q58 HydrophobicContact CD2-CB 4.38Å; W41-Q58 HydrophobicContact CD2-CG 4.34Å; W41-Q58 HydrophobicContact CE3-CB 4.25Å; W41-Q58 HydrophobicContact CH2-CB 3.72Å; W41-Q58 HydrophobicContact CH2-CG 3.79Å; W41-Q58 HydrophobicContact CZ2-CB 3.86Å; W41-Q58 HydrophobicContact CZ2-CG 3.4Å; W41-Q58 HydrophobicContact CZ3-CB 3.94Å; W41-Q58 HydrophobicContact CZ3-CG 4.41Å; W41-Q58 VanDerWaalsContact NE1-NE2 3.12Å
42S38.1Very low45.1Very low80 Ų8083.9 Ų83.956%0.55945%0.451SS*.Hα-helixtrans-54.9-40.3172.517.60000111.9D40 N46D40-S42 VanDerWaalsContact C-N 3.34Å; D40-S42 PolarHBondContact OD1-OG 3.47Å; S42-N46 WeakPolarHBondContact O-CB 3.39Å; S42-N46 VanDerWaalsContact O-CG 3.25Å; S42-N46 PolarHBondContact O-N 3.46Å; S42-N46 PolarHBondContact O-ND2 2.87Å; S42-N46 VanDerWaalsContact O-ND2 3.1Å
43K40.8Very low46.9Very low122 Ų12284 Ų8453%0.5345%0.452SS..Hα-helixtrans-73.4-40.2178.3-141.4174.6-177.6176.90112.2D40 W41 N46 E47D40-K43 PolarHBondContact O-N 2.99Å; W41-K43 PolarHBondContact O-N 2.58Å; K43-N46 PolarHBondContact O-N 2.85Å; K43-E47 WeakPolarHBondContact O-CB 3.43Å; K43-E47 VanDerWaalsContact O-CG 3.25Å; K43-E47 WeakPolarHBondContact O-CG 3.44Å; K43-E47 PolarHBondContact O-N 2.93Å
44K44.9Very low49.5Very low9 Ų973.9 Ų73.94%0.03942%0.415CS..Hα-helixtrans-62.5-42.6177.8-68.5174.1173.5166.90113.1S38 W41 E47 G48 W49S38-K44 PolarHBondContact O-NZ 2.85Å; S38-K44 WeakPolarHBondContact OG-CE 3.46Å; S38-K44 PolarHBondContact OG-NZ 2.79Å; W41-K44 HydrophobicContact CD2-CD 4.28Å; W41-K44 HydrophobicContact CE3-CD 4.26Å; W41-K44 HydrophobicContact CZ3-CD 4.48Å; W41-K44 PolarHBondContact O-N 2.55Å; K44-E47 PolarHBondContact O-N 2.79Å; K44-G48 PolarHBondContact O-N 3.12Å; K44-W49 HydrophobicContact CB-CB 4.41Å; K44-W49 WeakPolarHBondContact O-CB 3.22Å; K44-W49 PolarHBondContact O-N 2.77Å
45I41.6Very low51.5Low100 Ų10070.3 Ų70.351%0.51340%0.398SS..Hα-helixtrans-68.5-41.5177.5-66.3173.2000110.7W41 E47 G48 I57W41-I45 PolarHBondContact O-N 2.63Å; I45-E47 PolarHBondContact O-N 3.38Å; I45-G48 PolarHBondContact O-N 2.9Å; I45-I57 HydrophobicContact CD1-CG2 4.25Å
46N40.2Very low53.2Low145 Ų14565.3 Ų65.378%0.77537%0.371SS*.Hα-helixtrans-66.8-17.6176-72.6-22.7000113.3S42 K43S42-N46 WeakPolarHBondContact O-CB 3.39Å; S42-N46 VanDerWaalsContact O-CG 3.25Å; S42-N46 PolarHBondContact O-N 3.46Å; S42-N46 PolarHBondContact O-ND2 2.87Å; S42-N46 VanDerWaalsContact O-ND2 3.1Å; K43-N46 PolarHBondContact O-N 2.85Å
47E44.2Very low54.3Low128 Ų12868.8 Ų68.860%0.59839%0.389SS*.THydrogen-bonded Turntrans-95.43.1175.9-72.4172.6-172.800114K43 K44 I45K43-E47 WeakPolarHBondContact O-CB 3.43Å; K43-E47 VanDerWaalsContact O-CG 3.25Å; K43-E47 WeakPolarHBondContact O-CG 3.44Å; K43-E47 PolarHBondContact O-N 2.93Å; K44-E47 PolarHBondContact O-N 2.79Å; I45-E47 PolarHBondContact O-N 3.38Å
48G43.1Very low55.7Low65 Ų6569.6 Ų69.667%0.6739%0.391SS*.THydrogen-bonded Turntrans80.534.517100000115.9K44 I45 L50K44-G48 PolarHBondContact O-N 3.12Å; I45-G48 PolarHBondContact O-N 2.9Å; G48-L50 PolarHBondContact O-N 3.09Å
49W54.6Low56.9Low42 Ų4267.3 Ų67.316%0.15937%0.374CS..  trans-88.44-158.2-15378.4000117.5Y28 M34 I36 K44 P51Y28-W49 HydrophobicContact CD1-CH2 4.45Å; Y28-W49 HydrophobicContact CD1-CZ3 4.2Å; Y28-W49 HydrophobicContact CE1-CH2 4.37Å; Y28-W49 AromaticContact CE1-CZ3 3.81Å; Y28-W49 HydrophobicContact CE1-CZ3 3.81Å; Y28-W49 WeakPolarHBondContact O-CH2 3.44Å; M34-W49 HydrophobicContact CB-CZ2 4.43Å; M34-W49 HydrophobicContact CE-CZ2 3.58Å; M34-W49 VanDerWaalsContact CE-NE1 3.29Å; M34-W49 HydrophobicContact SD-CZ2 4.09Å; I36-W49 HydrophobicContact CG1-CH2 4.45Å; K44-W49 HydrophobicContact CB-CB 4.41Å; K44-W49 WeakPolarHBondContact O-CB 3.22Å; K44-W49 PolarHBondContact O-N 2.77Å; W49-P51 WeakPolarHBondContact O-CD 3.48Å
50L60.9Low57.9Low68 Ų6861 Ų6136%0.35635%0.348SS..  trans-97111.8174.4-74.8166.5000110Y28 G48 D52 F55Y28-L50 HydrophobicContact CE2-CD2 4.11Å; G48-L50 PolarHBondContact O-N 3.09Å; L50-D52 PolarHBondContact O-N 3.08Å; L50-F55 HydrophobicContact CD2-CB 4.01Å
51P62.3Low58.6Low50 Ų5061 Ų6133%0.32535%0.345SS..SBendtrans-68.9-21.9-175.328.4-36.6000113.5L27 W49 F55L27-P51 HydrophobicContact CB-CG 4.27Å; L27-P51 WeakPolarHBondContact O-CG 3.28Å; W49-P51 WeakPolarHBondContact O-CD 3.48Å; P51-F55 HydrophobicContact CB-CE2 4.44Å; P51-F55 HydrophobicContact CG-CD2 3.62Å; P51-F55 HydrophobicContact CG-CE2 3.54Å; P51-F55 HydrophobicContact CG-CZ 4.39Å
52D71.8Confident59.5Low47 Ų4760.4 Ų60.425%0.25134%0.343SS..SBendtrans-145.7143174.9-171.6-76.3000109.2F18 L50 N54 F55F18-D52 HydrophobicContact CE1-CB 4.01Å; F18-D52 HydrophobicContact CZ-CB 4.12Å; L50-D52 PolarHBondContact O-N 3.08Å; D52-N54 PolarHBondContact O-N 2.83Å; D52-N54 VanDerWaalsContact O-N 3.16Å; D52-N54 WeakPolarHBondContact OD1-CA 3.32Å; D52-N54 WeakPolarHBondContact OD1-CB 3.33Å; D52-N54 PolarHBondContact OD1-N 2.67Å; D52-F55 HydrophobicContact CB-CD2 3.6Å; D52-F55 HydrophobicContact CB-CE2 3.76Å; D52-F55 PolarHBondContact O-N 3.21Å; D52-F55 VanDerWaalsContact O-N 3.15Å
53G74.9Confident60.2Low72 Ų7264.9 Ų64.974%0.74235%0.352SS*.THydrogen-bonded Turntrans-66.5-11.6-179.800000114.4
54N83.2Confident60.9Low18 Ų1861.8 Ų61.810%0.09634%0.341CS..THydrogen-bonded Turntrans-90.2-7.8176.4-158.527.4000113.3E12 F18 D52 T76 M77 I78E12-N54 PolarHBondContact OE1-ND2 3.21Å; F18-N54 HydrophobicContact CZ-CB 4.21Å; D52-N54 PolarHBondContact O-N 2.83Å; D52-N54 VanDerWaalsContact O-N 3.16Å; D52-N54 WeakPolarHBondContact OD1-CA 3.32Å; D52-N54 WeakPolarHBondContact OD1-CB 3.33Å; D52-N54 PolarHBondContact OD1-N 2.67Å; N54-T76 CarbonylContact O-C 3.15Å; N54-T76 WeakPolarHBondContact O-CA 3.4Å; N54-T76 VanDerWaalsContact O-CB 3.23Å; N54-T76 WeakPolarHBondContact O-CB 3.36Å; N54-T76 WeakPolarHBondContact OD1-CB 3.42Å; N54-T76 PolarHBondContact OD1-OG1 2.98Å; N54-M77 PolarHBondContact O-N 3.21Å; N54-M77 PolarHBondContact OD1-N 2.93Å; N54-I78 WeakPolarHBondContact OD1-CB 3.23Å; N54-I78 WeakPolarHBondContact OD1-CG1 3.1Å; N54-I78 PolarHBondContact OD1-N 3.41Å
55F79.4Confident61.6Low3 Ų362.9 Ų62.91%0.01335%0.35CS..SBendtrans-69.9145.6171.7-80.7-72.7000111.8F18 W24 L27 Y28 L50 P51 D52 I57 M77F18-F55 HydrophobicContact CB-CZ 4.39Å; F18-F55 HydrophobicContact CD1-CE2 4.09Å; F18-F55 AromaticContact CD1-CZ 3.81Å; F18-F55 HydrophobicContact CD1-CZ 3.81Å; F18-F55 HydrophobicContact CD2-CD1 4.17Å; F18-F55 AromaticContact CD2-CE1 3.42Å; F18-F55 HydrophobicContact CD2-CE1 3.42Å; F18-F55 VanDerWaalsContact CD2-CE1 3.42Å; F18-F55 HydrophobicContact CD2-CE2 4.22Å; F18-F55 AromaticContact CD2-CZ 3.47Å; F18-F55 HydrophobicContact CD2-CZ 3.47Å; F18-F55 VanDerWaalsContact CD2-CZ 3.47Å; F18-F55 HydrophobicContact CE1-CD2 4.37Å; F18-F55 AromaticContact CE1-CE2 3.7Å; F18-F55 HydrophobicContact CE1-CE2 3.7Å; F18-F55 AromaticContact CE1-CZ 3.85Å; F18-F55 HydrophobicContact CE1-CZ 3.85Å; F18-F55 AromaticContact CE2-CD1 3.75Å; F18-F55 HydrophobicContact CE2-CD1 3.75Å; F18-F55 HydrophobicContact CE2-CD2 4.13Å; F18-F55 AromaticContact CE2-CE1 3.44Å; F18-F55 HydrophobicContact CE2-CE1 3.44Å; F18-F55 VanDerWaalsContact CE2-CE1 3.44Å; F18-F55 AromaticContact CE2-CE2 3.85Å; F18-F55 HydrophobicContact CE2-CE2 3.85Å; F18-F55 HydrophobicContact CE2-CG 4.08Å; F18-F55 AromaticContact CE2-CZ 3.52Å; F18-F55 HydrophobicContact CE2-CZ 3.52Å; F18-F55 HydrophobicContact CG-CE1 4.04Å; F18-F55 HydrophobicContact CG-CE2 4.33Å; F18-F55 AromaticContact CG-CZ 3.63Å; F18-F55 HydrophobicContact CG-CZ 3.63Å; F18-F55 HydrophobicContact CZ-CD1 4.31Å; F18-F55 AromaticContact CZ-CD2 3.85Å; F18-F55 HydrophobicContact CZ-CD2 3.85Å; F18-F55 HydrophobicContact CZ-CE1 4.06Å; F18-F55 AromaticContact CZ-CE2 3.57Å; F18-F55 HydrophobicContact CZ-CE2 3.57Å; F18-F55 HydrophobicContact CZ-CG 4.21Å; F18-F55 AromaticContact CZ-CZ 3.7Å; F18-F55 HydrophobicContact CZ-CZ 3.7Å; W24-F55 HydrophobicContact CB-CE1 4.11Å; W24-F55 HydrophobicContact CB-CZ 4.32Å; W24-F55 HydrophobicContact CE3-CD1 4.31Å; W24-F55 AromaticContact CE3-CE1 3.79Å; W24-F55 HydrophobicContact CE3-CE1 3.79Å; L27-F55 HydrophobicContact CB-CZ 4.23Å; L27-F55 HydrophobicContact CD1-CZ 4.38Å; Y28-F55 HydrophobicContact CD2-CB 4.31Å; Y28-F55 AromaticContact CD2-CD1 3.91Å; Y28-F55 HydrophobicContact CD2-CD1 3.91Å; Y28-F55 HydrophobicContact CD2-CG 4.15Å; Y28-F55 HydrophobicContact CE2-CB 4.31Å; L50-F55 HydrophobicContact CD2-CB 4.01Å; P51-F55 HydrophobicContact CB-CE2 4.44Å; P51-F55 HydrophobicContact CG-CD2 3.62Å; P51-F55 HydrophobicContact CG-CE2 3.54Å; P51-F55 HydrophobicContact CG-CZ 4.39Å; D52-F55 HydrophobicContact CB-CD2 3.6Å; D52-F55 HydrophobicContact CB-CE2 3.76Å; D52-F55 PolarHBondContact O-N 3.21Å; D52-F55 VanDerWaalsContact O-N 3.15Å; F55-I57 PolarHBondContact O-N 3.38Å; F55-M77 WeakPolarHBondContact O-CG 3.3Å
56P75.1Confident62.3Low5 Ų559.8 Ų59.83%0.03234%0.336CS..  trans-60.3137.8171.627.1-34.4000110.1C14 Y28 Q58 L59 P74 F80C14-P56 VanDerWaalsContact SG-CD 3.55Å; Y28-P56 PolarHBondContact OH-O 3.34Å; P56-Q58 PolarHBondContact O-N 3.24Å; P56-Q58 VanDerWaalsContact O-N 3.15Å; P56-L59 HydrophobicContact CG-CD2 3.72Å; P56-P74 HydrophobicContact CG-CG 4.13Å; P56-F80 HydrophobicContact CB-CE2 4.45Å
57I69.4Low63.2Low91 Ų9155.9 Ų55.947%0.46731%0.313SS..SBendtrans-53.6-39.9-179.6-62.5171.5000110.8Y28 W41 I45 F55 M77Y28-I57 PolarHBondContact OH-O 3.44Å; W41-I57 WeakPolarHBondContact CZ3-O 3.29Å; I45-I57 HydrophobicContact CD1-CG2 4.25Å; F55-I57 PolarHBondContact O-N 3.38Å; I57-M77 HydrophobicContact CD1-CE 4.38Å; I57-M77 HydrophobicContact CG1-SD 4.21Å
58Q68.7Low64Low97 Ų9751 Ų5145%0.45329%0.292SS..  trans-141.1135.8179.5169.1168.821.900111.3W41 P56W41-Q58 HydrophobicContact CD2-CB 4.38Å; W41-Q58 HydrophobicContact CD2-CG 4.34Å; W41-Q58 HydrophobicContact CE3-CB 4.25Å; W41-Q58 HydrophobicContact CH2-CB 3.72Å; W41-Q58 HydrophobicContact CH2-CG 3.79Å; W41-Q58 HydrophobicContact CZ2-CB 3.86Å; W41-Q58 HydrophobicContact CZ2-CG 3.4Å; W41-Q58 HydrophobicContact CZ3-CB 3.94Å; W41-Q58 HydrophobicContact CZ3-CG 4.41Å; W41-Q58 VanDerWaalsContact NE1-NE2 3.12Å; P56-Q58 PolarHBondContact O-N 3.24Å; P56-Q58 VanDerWaalsContact O-N 3.15Å
59L69.6Low65.2Low2 Ų248 Ų481%0.0126%0.261CS..PPolyproline II helixtrans-86132.2163.1-62.7-178.9000110.1W24 L25 Y28 P56 W69 P74W24-L59 HydrophobicContact CH2-CD1 3.98Å; W24-L59 HydrophobicContact CH2-CD2 4.2Å; W24-L59 HydrophobicContact CZ3-CD1 3.9Å; W24-L59 HydrophobicContact CZ3-CD2 4.26Å; L25-L59 HydrophobicContact CD1-CD1 4.29Å; Y28-L59 HydrophobicContact CD1-CD1 3.7Å; Y28-L59 HydrophobicContact CD1-CG 4.29Å; Y28-L59 HydrophobicContact CE1-CB 4.39Å; Y28-L59 HydrophobicContact CE1-CD1 3.56Å; Y28-L59 HydrophobicContact CE1-CG 3.67Å; Y28-L59 HydrophobicContact CE2-CG 4.36Å; Y28-L59 HydrophobicContact CG-CD1 4.3Å; Y28-L59 PolarHBondContact OH-N 3.4Å; P56-L59 HydrophobicContact CG-CD2 3.72Å; L59-W69 HydrophobicContact CB-CZ2 4.2Å; L59-W69 HydrophobicContact CD1-CG 4.36Å; L59-P74 HydrophobicContact CD2-CB 4.24Å; L59-P74 HydrophobicContact CD2-CG 3.58Å
60P65.8Low65.6Low23 Ų2350 Ų5015%0.14927%0.271CS..PPolyproline II helixtrans-62.5151.2172.6-28.740.3000113R62 W69 F111 T160P60-R62 PolarHBondContact O-N 2.97Å; P60-W69 HydrophobicContact CB-CZ2 4.45Å; P60-W69 WeakPolarHBondContact O-CZ2 3.48Å; P60-F111 HydrophobicContact CG-CZ 3.92Å; P60-T160 VanDerWaalsContact CB-CB 3.48Å; P60-T160 HydrophobicContact CB-CG2 3.13Å; P60-T160 HydrophobicContact CG-CG2 4.25Å
61E59.9Low65.8Low79 Ų7947.6 Ų47.637%0.36926%0.262SS..PPolyproline II helixtrans-68.5126.2176.5-61.6-171.4169.500111L37 H39 T160L37-E61 HydrophobicContact CD2-CB 3.71Å; L37-E61 HydrophobicContact CD2-CG 3.53Å; H39-E61 IonicContact CE1-OE1 3.2Å; H39-E61 PolarHBondContact CE1-OE1 3.26Å; H39-E61 IonicContact ND1-OE1 2.76Å; H39-E61 PolarHBondContact ND1-OE1 3.03Å; E61-T160 VanDerWaalsContact O-CG2 3.27Å; E61-T160 WeakPolarHBondContact O-CG2 3.47Å
62R60.5Low66.4Low23 Ų2345.4 Ų45.49%0.08725%0.248CC..  trans-104.6146.8171.3-64.2-170.5172.3-136.7-4.9110.3P60 D64 S68 W69 D72 H158P60-R62 PolarHBondContact O-N 2.97Å; R62-D64 VanDerWaalsContact CB-OD1 3.3Å; R62-D64 WeakPolarHBondContact CB-OD1 3.42Å; R62-S68 WeakPolarHBondContact CD-OG 3.47Å; R62-S68 PolarHBondContact NH1-O 3.24Å; R62-W69 HydrophobicContact CG-CH2 4.48Å; R62-W69 HydrophobicContact CG-CZ2 3.74Å; R62-W69 VanDerWaalsContact NE-CD2 3.32Å; R62-W69 VanDerWaalsContact NE-CH2 3.28Å; R62-D72 IonicContact CZ-OD2 2.65Å; R62-D72 IonicContact NH1-OD2 3.88Å; R62-D72 PolarHBondContact NH1-OD2 2.91Å; R62-D72 PolarHBondContact NH2-O 2.96Å; R62-D72 IonicContact NH2-OD2 3.99Å; R62-D72 PolarHBondContact NH2-OD2 3.22Å; R62-H158 PolarHBondContact NH1-NE2 2.92Å; R62-H158 VanDerWaalsContact NH1-NE2 3.1Å
63K54Low66.7Low173 Ų17343.6 Ų43.675%0.75224%0.239SC*.SBendtrans-76.9-23.9-176.2-72.6-174.7175.9-178.30113.7Q157K63-Q157 HydrophobicContact CD-CG 4.48Å
64D55.9Low67.1Low57 Ų5740.2 Ų40.231%0.30520%0.204SC..SBendtrans-91.5-46-169.248.7-2.7000112.6R62 S68R62-D64 VanDerWaalsContact CB-OD1 3.3Å; R62-D64 WeakPolarHBondContact CB-OD1 3.42Å; D64-S68 VanDerWaalsContact OD1-CB 3.24Å; D64-S68 WeakPolarHBondContact OD1-CB 3.48Å; D64-S68 PolarHBondContact OD1-OG 3.16Å; D64-S68 WeakPolarHBondContact OD2-CB 3.28Å; D64-S68 PolarHBondContact OD2-OG 3.13Å
65S58.5Low67.4Low32 Ų3239.3 Ų39.322%0.22420%0.199CC..  trans176174.3170.8176.30000108.8H67 S68S65-H67 PolarHBondContact OG-CD2 3.42Å; S65-H67 VanDerWaalsContact OG-CD2 3.26Å; S65-H67 PolarHBondContact OG-N 3.3Å; S65-S68 PolarHBondContact O-OG 3.5Å
66V56.9Low67.8Low35 Ų3539.2 Ų39.221%0.21220%0.198CC..SBendtrans-63.4-34.3158.665.80000111.2L25 I36 S68 W69L25-V66 HydrophobicContact CD1-CG2 3.63Å; L25-V66 HydrophobicContact CD2-CG1 4.49Å; L25-V66 HydrophobicContact CD2-CG2 3.82Å; L25-V66 WeakPolarHBondContact CD2-O 3.4Å; L25-V66 HydrophobicContact CG-CG2 3.86Å; I36-V66 HydrophobicContact CD1-CB 3.65Å; I36-V66 HydrophobicContact CD1-CG1 4.2Å; I36-V66 HydrophobicContact CD1-CG2 3.02Å; I36-V66 HydrophobicContact CG1-CG2 4.38Å; V66-S68 PolarHBondContact O-N 2.9Å; V66-W69 VanDerWaalsContact O-CB 3.24Å; V66-W69 WeakPolarHBondContact O-CB 3.07Å; V66-W69 PolarHBondContact O-N 2.95Å
67H58.7Low68.4Low64 Ų6442.4 Ų42.430%0.29621%0.214SC..G310 helixtrans-62.4-19.9-175.9-61.6-55.5000113.1S65 W69 F70 D556S65-H67 PolarHBondContact OG-CD2 3.42Å; S65-H67 VanDerWaalsContact OG-CD2 3.26Å; S65-H67 PolarHBondContact OG-N 3.3Å; H67-W69 PolarHBondContact O-N 3.32Å; H67-W69 VanDerWaalsContact O-N 3.08Å; H67-F70 HydrophobicContact CB-CD2 3.83Å; H67-F70 HydrophobicContact CB-CE2 4Å; H67-F70 AromaticContact ND1-CE2 3.32Å; H67-F70 VanDerWaalsContact ND1-CE2 3.32Å; H67-F70 WeakPolarHBondContact ND1-CE2 3.4Å; H67-F70 VanDerWaalsContact O-CB 3.24Å; H67-F70 WeakPolarHBondContact O-CB 3.48Å; H67-F70 WeakPolarHBondContact O-CD2 3.3Å; H67-F70 PolarHBondContact O-N 3.02Å; H67-D556 IonicContact CD2-OD1 2.94Å; H67-D556 IonicContact CD2-OD2 2.74Å; H67-D556 PolarHBondContact CD2-OD2 3.24Å; H67-D556 VanDerWaalsContact CD2-OD2 3.3Å; H67-D556 IonicContact CE1-OD2 2.85Å; H67-D556 PolarHBondContact CE1-OD2 2.02Å; H67-D556 IonicContact CG-OD2 3.3Å; H67-D556 IonicContact ND1-OD2 3.89Å; H67-D556 IonicContact NE2-OD1 3.09Å; H67-D556 IonicContact NE2-OD2 2.61Å; H67-D556 PolarHBondContact NE2-OD2 2.03Å
68S60.7Low69.4Low24 Ų2441.1 Ų41.117%0.16821%0.207CC..G310 helixtrans-65.3-13.8173.463.10000114R62 D64 S65 V66 F70R62-S68 WeakPolarHBondContact CD-OG 3.47Å; R62-S68 PolarHBondContact NH1-O 3.24Å; D64-S68 VanDerWaalsContact OD1-CB 3.24Å; D64-S68 WeakPolarHBondContact OD1-CB 3.48Å; D64-S68 PolarHBondContact OD1-OG 3.16Å; D64-S68 WeakPolarHBondContact OD2-CB 3.28Å; D64-S68 PolarHBondContact OD2-OG 3.13Å; S65-S68 PolarHBondContact O-OG 3.5Å; V66-S68 PolarHBondContact O-N 2.9Å; S68-F70 VanDerWaalsContact C-N 3.26Å; S68-F70 PolarHBondContact O-N 3.32Å
69W68.9Low70.5Confident2 Ų236.5 Ų36.51%0.00819%0.186CC..G310 helixtrans-67.1-22.8169.5-71.8117.5000113.6W24 L25 L59 P60 R62 V66 H67 G71 D72 S73 P74 F111W24-W69 HydrophobicContact CH2-CB 3.85Å; W24-W69 HydrophobicContact CH2-CG 4.23Å; W24-W69 HydrophobicContact CZ2-CB 3.7Å; L25-W69 HydrophobicContact CD1-CB 3.81Å; L25-W69 HydrophobicContact CD1-CG 4.33Å; L25-W69 HydrophobicContact CD2-CB 4.36Å; L59-W69 HydrophobicContact CB-CZ2 4.2Å; L59-W69 HydrophobicContact CD1-CG 4.36Å; P60-W69 HydrophobicContact CB-CZ2 4.45Å; P60-W69 WeakPolarHBondContact O-CZ2 3.48Å; R62-W69 HydrophobicContact CG-CH2 4.48Å; R62-W69 HydrophobicContact CG-CZ2 3.74Å; R62-W69 VanDerWaalsContact NE-CD2 3.32Å; R62-W69 VanDerWaalsContact NE-CH2 3.28Å; V66-W69 VanDerWaalsContact O-CB 3.24Å; V66-W69 WeakPolarHBondContact O-CB 3.07Å; V66-W69 PolarHBondContact O-N 2.95Å; H67-W69 PolarHBondContact O-N 3.32Å; H67-W69 VanDerWaalsContact O-N 3.08Å; W69-G71 PolarHBondContact O-N 3.34Å; W69-D72 VanDerWaalsContact CE3-O 3.26Å; W69-D72 CarbonylContact O-C 3.28Å; W69-D72 PolarHBondContact O-N 3.27Å; W69-S73 PolarHBondContact O-N 3.45Å; W69-P74 HydrophobicContact CE3-CG 4.39Å; W69-P74 HydrophobicContact CZ3-CB 4.08Å; W69-P74 HydrophobicContact CZ3-CG 4.37Å; W69-F111 AromaticContact CH2-CD1 3.63Å; W69-F111 HydrophobicContact CH2-CD1 3.63Å; W69-F111 HydrophobicContact CH2-CD2 4.44Å; W69-F111 AromaticContact CH2-CE1 3.37Å; W69-F111 HydrophobicContact CH2-CE1 3.37Å; W69-F111 HydrophobicContact CH2-CE2 4.27Å; W69-F111 HydrophobicContact CH2-CG 4.16Å; W69-F111 AromaticContact CH2-CZ 3.78Å; W69-F111 HydrophobicContact CH2-CZ 3.78Å; W69-F111 HydrophobicContact CZ3-CB 4.39Å; W69-F111 AromaticContact CZ3-CD1 3.32Å; W69-F111 HydrophobicContact CZ3-CD1 3.32Å; W69-F111 AromaticContact CZ3-CE1 3.56Å; W69-F111 HydrophobicContact CZ3-CE1 3.56Å; W69-F111 AromaticContact CZ3-CG 3.85Å; W69-F111 HydrophobicContact CZ3-CG 3.85Å; W69-F111 HydrophobicContact CZ3-CZ 4.34Å
70F63.3Low71.6Confident86 Ų8639 Ų3938%0.37720%0.196SC..THydrogen-bonded Turntrans-57.3-45.7176.9-81.1-67.9000113D23 L25 H67 S68 D72D23-F70 HydrophobicContact CB-CE1 4.2Å; D23-F70 WeakPolarHBondContact OD1-CE1 3.34Å; D23-F70 WeakPolarHBondContact OD2-CE1 3.39Å; D23-F70 WeakPolarHBondContact OD2-CZ 3.31Å; L25-F70 HydrophobicContact CD2-CD2 4.05Å; L25-F70 HydrophobicContact CD2-CE2 3.92Å; L25-F70 HydrophobicContact CD2-CG 4.43Å; L25-F70 HydrophobicContact CD2-CZ 4.24Å; H67-F70 HydrophobicContact CB-CD2 3.83Å; H67-F70 HydrophobicContact CB-CE2 4Å; H67-F70 AromaticContact ND1-CE2 3.32Å; H67-F70 VanDerWaalsContact ND1-CE2 3.32Å; H67-F70 WeakPolarHBondContact ND1-CE2 3.4Å; H67-F70 VanDerWaalsContact O-CB 3.24Å; H67-F70 WeakPolarHBondContact O-CB 3.48Å; H67-F70 WeakPolarHBondContact O-CD2 3.3Å; H67-F70 PolarHBondContact O-N 3.02Å; S68-F70 VanDerWaalsContact C-N 3.26Å; S68-F70 PolarHBondContact O-N 3.32Å; F70-D72 VanDerWaalsContact C-N 3.35Å
71G64.3Low72.7Confident16 Ų1644.3 Ų44.317%0.16522%0.217CC..THydrogen-bonded Turntrans-86.1-6.8-178.900000114W69W69-G71 PolarHBondContact O-N 3.34Å
72D74.1Confident74.3Confident5 Ų541 Ų413%0.02720%0.202CC..SBendtrans-150.858.5-165.3-16431.2000113R62 W69 F70 C110 F111 H158R62-D72 IonicContact CZ-OD2 2.65Å; R62-D72 IonicContact NH1-OD2 3.88Å; R62-D72 PolarHBondContact NH1-OD2 2.91Å; R62-D72 PolarHBondContact NH2-O 2.96Å; R62-D72 IonicContact NH2-OD2 3.99Å; R62-D72 PolarHBondContact NH2-OD2 3.22Å; W69-D72 VanDerWaalsContact CE3-O 3.26Å; W69-D72 CarbonylContact O-C 3.28Å; W69-D72 PolarHBondContact O-N 3.27Å; F70-D72 VanDerWaalsContact C-N 3.35Å; D72-C110 VanDerWaalsContact OD1-CA 3.28Å; D72-C110 WeakPolarHBondContact OD1-CA 3.36Å; D72-F111 PolarHBondContact OD1-N 3.49Å; D72-F111 WeakPolarHBondContact OD2-CB 3.42Å; D72-H158 IonicContact OD2-CD2 3.44Å; D72-H158 PolarHBondContact OD2-CD2 3.32Å; D72-H158 IonicContact OD2-CE1 3.48Å; D72-H158 IonicContact OD2-NE2 3.48Å; D72-H158 PolarHBondContact OD2-NE2 2.97Å
73S79.6Confident75.9Confident9 Ų939.9 Ų39.96%0.06320%0.198CC..PPolyproline II helixtrans-56.3141.6-175168.90000113.8C14 S15 W69 C112C14-S73 WeakPolarHBondContact CB-OG 3.49Å; C14-S73 PolarHBondContact N-OG 3.02Å; C14-S73 VanDerWaalsContact N-OG 3.08Å; S15-S73 PolarHBondContact N-OG 3.5Å; S15-S73 WeakPolarHBondContact OG-CB 3.23Å; W69-S73 PolarHBondContact O-N 3.45Å; S73-C112 WeakPolarHBondContact O-CB 3.23Å; S73-C112 PolarHBondContact O-N 3.26Å
74P83.5Confident77.6Confident0 Ų036 Ų360%018%0.183CC..PPolyproline II helixtrans-77.8169170.737.3-38.1000112.3S13 C14 W24 P56 L59 W69 F111 Q115S13-P74 CarbonylContact C-O 3.45Å; S13-P74 WeakPolarHBondContact CA-O 3.44Å; S13-P74 VanDerWaalsContact CB-O 3.3Å; S13-P74 WeakPolarHBondContact CB-O 3.42Å; C14-P74 HydrophobicContact CB-CG 4.5Å; C14-P74 PolarHBondContact N-O 3.44Å; W24-P74 HydrophobicContact CH2-CG 3.76Å; W24-P74 VanDerWaalsContact CZ2-CD 3.5Å; W24-P74 HydrophobicContact CZ2-CG 4.38Å; W24-P74 HydrophobicContact CZ3-CG 4.3Å; P56-P74 HydrophobicContact CG-CG 4.13Å; L59-P74 HydrophobicContact CD2-CB 4.24Å; L59-P74 HydrophobicContact CD2-CG 3.58Å; W69-P74 HydrophobicContact CE3-CG 4.39Å; W69-P74 HydrophobicContact CZ3-CB 4.08Å; W69-P74 HydrophobicContact CZ3-CG 4.37Å; P74-F111 HydrophobicContact CB-CD1 3.9Å; P74-F111 HydrophobicContact CB-CE1 3.99Å; P74-Q115 VanDerWaalsContact CA-OE1 3.23Å
75L88.6Confident79.3Confident0 Ų035.7 Ų35.70%018%0.181CC..BIsolated β-bridgetrans-63.7146.8166.9-66.4-173.5000111.9A11 E12 F80 C112 Q115A11-L75 HydrophobicContact CB-CD1 4.39Å; A11-L75 HydrophobicContact CB-CD2 3.9Å; E12-L75 WeakPolarHBondContact O-CA 3.31Å; E12-L75 WeakPolarHBondContact O-CD2 3.42Å; L75-F80 HydrophobicContact CB-CD2 3.98Å; L75-F80 HydrophobicContact CB-CE2 3.89Å; L75-F80 HydrophobicContact CB-CG 4.43Å; L75-F80 HydrophobicContact CB-CZ 4.3Å; L75-F80 HydrophobicContact CD1-CD1 4.31Å; L75-F80 HydrophobicContact CD1-CE1 4.45Å; L75-C112 HydrophobicContact CD2-CB 3.9Å; L75-Q115 HydrophobicContact CD1-CB 3.66Å; L75-Q115 HydrophobicContact CG-CB 3.8Å
76T88.7Confident80.9Confident0 Ų034.2 Ų34.20%017%0.171CC..PPolyproline II helixtrans-75.3169.9164.364.50000110.7E12 S13 V17 F18 N54 I78 G79 F80E12-T76 HydrophobicContact CG-CG2 4.07Å; E12-T76 PolarHBondContact O-N 2.85Å; E12-T76 PolarHBondContact O-OG1 2.91Å; E12-T76 PolarHBondContact OE1-OG1 3.21Å; S13-T76 VanDerWaalsContact C-CG2 3.49Å; S13-T76 WeakPolarHBondContact O-CG2 3.41Å; V17-T76 HydrophobicContact CG2-CG2 3.93Å; F18-T76 HydrophobicContact CE2-CG2 4.3Å; N54-T76 CarbonylContact O-C 3.15Å; N54-T76 WeakPolarHBondContact O-CA 3.4Å; N54-T76 VanDerWaalsContact O-CB 3.23Å; N54-T76 WeakPolarHBondContact O-CB 3.36Å; N54-T76 WeakPolarHBondContact OD1-CB 3.42Å; N54-T76 PolarHBondContact OD1-OG1 2.98Å; T76-I78 VanDerWaalsContact C-N 3.29Å; T76-I78 PolarHBondContact O-N 3.22Å; T76-G79 CarbonylContact O-C 3.26Å; T76-G79 WeakPolarHBondContact O-CA 3.43Å; T76-G79 PolarHBondContact O-N 3.28Å; T76-G79 PolarHBondContact OG1-N 3.39Å; T76-F80 VanDerWaalsContact O-CD2 3.22Å; T76-F80 WeakPolarHBondContact O-CD2 3.32Å; T76-F80 PolarHBondContact O-N 2.89Å
77M86.8Confident82.4Confident73 Ų7332.5 Ų32.536%0.3616%0.161SC..Hα-helixtrans-59.6-39.8172.2-69.7-61.7-63.700111.9N54 F55 I57 G79 F80 F81N54-M77 PolarHBondContact O-N 3.21Å; N54-M77 PolarHBondContact OD1-N 2.93Å; F55-M77 WeakPolarHBondContact O-CG 3.3Å; I57-M77 HydrophobicContact CD1-CE 4.38Å; I57-M77 HydrophobicContact CG1-SD 4.21Å; M77-G79 VanDerWaalsContact C-N 3.32Å; M77-F80 PolarHBondContact O-N 2.93Å; M77-F81 PolarHBondContact O-N 3.06Å
78I90.4Very high83.8Confident64 Ų6432.3 Ų32.333%0.32817%0.166SC..Hα-helixtrans-63.4-40.1171.5-70.7170.6000110.7N54 T76 F80 F81 T82 Y270N54-I78 WeakPolarHBondContact OD1-CB 3.23Å; N54-I78 WeakPolarHBondContact OD1-CG1 3.1Å; N54-I78 PolarHBondContact OD1-N 3.41Å; T76-I78 VanDerWaalsContact C-N 3.29Å; T76-I78 PolarHBondContact O-N 3.22Å; I78-F80 VanDerWaalsContact C-N 3.34Å; I78-F80 PolarHBondContact O-N 3.25Å; I78-F81 PolarHBondContact O-N 2.8Å; I78-T82 HydrophobicContact CG2-CG2 4.08Å; I78-T82 WeakPolarHBondContact O-CB 3.08Å; I78-T82 VanDerWaalsContact O-CG2 3.31Å; I78-T82 WeakPolarHBondContact O-CG2 3.21Å; I78-T82 PolarHBondContact O-N 3.15Å; I78-T82 PolarHBondContact O-OG1 3Å; I78-Y270 HydrophobicContact CG2-CE2 4.31Å
79G92.2Very high85.1Confident0 Ų033.8 Ų33.80%017%0.171CC..Hα-helixtrans-57.4-44.1174.400000112.8A11 T76 M77 T82 S83A11-G79 VanDerWaalsContact CB-O 3.24Å; A11-G79 WeakPolarHBondContact CB-O 3.33Å; T76-G79 CarbonylContact O-C 3.26Å; T76-G79 WeakPolarHBondContact O-CA 3.43Å; T76-G79 PolarHBondContact O-N 3.28Å; T76-G79 PolarHBondContact OG1-N 3.39Å; M77-G79 VanDerWaalsContact C-N 3.32Å; G79-T82 PolarHBondContact O-OG1 3.3Å; G79-S83 WeakPolarHBondContact O-CB 3.44Å; G79-S83 PolarHBondContact O-N 2.66Å; G79-S83 VanDerWaalsContact O-N 3.08Å; G79-S83 PolarHBondContact O-OG 2.97Å
80F91.2Very high86Confident53 Ų5333.8 Ų33.823%0.23217%0.171CC..Hα-helixtrans-63.3-51.5173.2-79.8-72.9000112.2P56 L75 T76 M77 I78 T82 S83 Q84 Q115 T119P56-F80 HydrophobicContact CB-CE2 4.45Å; L75-F80 HydrophobicContact CB-CD2 3.98Å; L75-F80 HydrophobicContact CB-CE2 3.89Å; L75-F80 HydrophobicContact CB-CG 4.43Å; L75-F80 HydrophobicContact CB-CZ 4.3Å; L75-F80 HydrophobicContact CD1-CD1 4.31Å; L75-F80 HydrophobicContact CD1-CE1 4.45Å; T76-F80 VanDerWaalsContact O-CD2 3.22Å; T76-F80 WeakPolarHBondContact O-CD2 3.32Å; T76-F80 PolarHBondContact O-N 2.89Å; M77-F80 PolarHBondContact O-N 2.93Å; I78-F80 VanDerWaalsContact C-N 3.34Å; I78-F80 PolarHBondContact O-N 3.25Å; F80-T82 VanDerWaalsContact C-N 3.35Å; F80-T82 PolarHBondContact O-N 3.31Å; F80-S83 WeakPolarHBondContact O-CB 3.19Å; F80-S83 PolarHBondContact O-N 3.26Å; F80-Q84 WeakPolarHBondContact O-CG 3.37Å; F80-Q84 PolarHBondContact O-N 3.38Å; F80-Q115 HydrophobicContact CE1-CB 4.39Å; F80-Q115 HydrophobicContact CZ-CG 4.47Å; F80-Q115 VanDerWaalsContact CZ-NE2 3.3Å; F80-T119 HydrophobicContact CD1-CG2 4.32Å; F80-T119 WeakPolarHBondContact CD1-OG1 3.3Å; F80-T119 WeakPolarHBondContact O-CG2 3.47Å
81F90.9Very high86.8Confident135 Ų13532.3 Ų32.359%0.59217%0.166SC*.Hα-helixtrans-57.5-46.7-179174.2-98.5000112.3M77 I78 S83 Q84 D85M77-F81 PolarHBondContact O-N 3.06Å; I78-F81 PolarHBondContact O-N 2.8Å; F81-S83 VanDerWaalsContact C-N 3.35Å; F81-S83 PolarHBondContact O-N 2.89Å; F81-Q84 WeakPolarHBondContact O-CB 3.04Å; F81-Q84 PolarHBondContact O-N 3.39Å; F81-D85 PolarHBondContact O-N 3.07Å
82T92.6Very high87.5Confident9 Ų933.6 Ų33.66%0.05517%0.173CC..Hα-helixtrans-68.5-34.2-179.954.40000112.2I78 G79 F80 D85 V86 L246 Y268I78-T82 HydrophobicContact CG2-CG2 4.08Å; I78-T82 WeakPolarHBondContact O-CB 3.08Å; I78-T82 VanDerWaalsContact O-CG2 3.31Å; I78-T82 WeakPolarHBondContact O-CG2 3.21Å; I78-T82 PolarHBondContact O-N 3.15Å; I78-T82 PolarHBondContact O-OG1 3Å; G79-T82 PolarHBondContact O-OG1 3.3Å; F80-T82 VanDerWaalsContact C-N 3.35Å; F80-T82 PolarHBondContact O-N 3.31Å; T82-D85 PolarHBondContact O-N 3.39Å; T82-V86 WeakPolarHBondContact O-CG2 3.14Å; T82-V86 PolarHBondContact O-N 3.46Å; T82-L246 WeakPolarHBondContact OG1-CD1 3.3Å; T82-Y268 HydrophobicContact CG2-CD1 4.45Å
83S93.2Very high86.9Confident0 Ų042.8 Ų42.80%021%0.213CC..Hα-helixtrans-64.3-40.5172-59.70000112.3A11 G79 F80 F81 D85 V86 G87 V120A11-S83 WeakPolarHBondContact CB-OG 3.32Å; G79-S83 WeakPolarHBondContact O-CB 3.44Å; G79-S83 PolarHBondContact O-N 2.66Å; G79-S83 VanDerWaalsContact O-N 3.08Å; G79-S83 PolarHBondContact O-OG 2.97Å; F80-S83 WeakPolarHBondContact O-CB 3.19Å; F80-S83 PolarHBondContact O-N 3.26Å; F81-S83 VanDerWaalsContact C-N 3.35Å; F81-S83 PolarHBondContact O-N 2.89Å; S83-D85 VanDerWaalsContact C-N 3.35Å; S83-V86 PolarHBondContact O-N 3.48Å; S83-G87 PolarHBondContact O-N 2.83Å; S83-G87 VanDerWaalsContact O-N 3.14Å; S83-V120 WeakPolarHBondContact O-CG2 3.41Å
84Q91.3Very high86.3Confident92 Ų9247.2 Ų47.243%0.4324%0.235SC..Hα-helixtrans-62.4-44.3176.1-71.2-180-1900111.3F80 F81 V86 G87 S88 T119 S123F80-Q84 WeakPolarHBondContact O-CG 3.37Å; F80-Q84 PolarHBondContact O-N 3.38Å; F81-Q84 WeakPolarHBondContact O-CB 3.04Å; F81-Q84 PolarHBondContact O-N 3.39Å; Q84-V86 VanDerWaalsContact C-N 3.33Å; Q84-V86 PolarHBondContact O-N 3.42Å; Q84-G87 PolarHBondContact O-N 2.86Å; Q84-G87 VanDerWaalsContact O-N 3.15Å; Q84-S88 PolarHBondContact O-N 2.89Å; Q84-S88 PolarHBondContact O-OG 3.35Å; Q84-T119 HydrophobicContact CB-CG2 4.25Å; Q84-T119 HydrophobicContact CG-CG2 3.27Å; Q84-S123 WeakPolarHBondContact CA-OG 3.46Å; Q84-S123 WeakPolarHBondContact CB-OG 3.23Å; Q84-S123 WeakPolarHBondContact O-CB 3.45Å; Q84-S123 PolarHBondContact O-OG 3.34Å
85D91.1Very high86Confident51 Ų5150.9 Ų50.927%0.27325%0.251SS..Hα-helixtrans-65.3-35.7179.7-171.135.8000112F81 T82 S83 S88 H89 Y268F81-D85 PolarHBondContact O-N 3.07Å; T82-D85 PolarHBondContact O-N 3.39Å; S83-D85 VanDerWaalsContact C-N 3.35Å; D85-S88 PolarHBondContact O-N 3.45Å; D85-H89 WeakPolarHBondContact O-CB 3.3Å; D85-H89 PolarHBondContact O-N 2.89Å; D85-H89 PolarHBondContact O-ND1 3.19Å; D85-H89 IonicContact OD1-CE1 3.02Å; D85-H89 PolarHBondContact OD1-CE1 2.66Å; D85-H89 VanDerWaalsContact OD1-CE1 3.23Å; D85-H89 IonicContact OD1-ND1 2.77Å; D85-H89 PolarHBondContact OD1-ND1 2.77Å; D85-H89 IonicContact OD2-CE1 3.58Å; D85-H89 PolarHBondContact OD2-CE1 3.29Å; D85-H89 IonicContact OD2-ND1 4Å; D85-Y268 VanDerWaalsContact C-OH 3.29Å; D85-Y268 HydrophobicContact CB-CE1 4.3Å; D85-Y268 WeakPolarHBondContact CB-OH 3.08Å; D85-Y268 WeakPolarHBondContact OD2-CE1 3.36Å; D85-Y268 VanDerWaalsContact OD2-CZ 3.25Å; D85-Y268 PolarHBondContact OD2-OH 3.27Å
86V91.6Very high85.7Confident0 Ų050.9 Ų50.90%025%0.252CS..Hα-helixtrans-59.7-46.2170.51670000111.3L8 T82 S83 Q84 H89 L90 V120 L246 I265 Y268L8-V86 HydrophobicContact CD1-CG1 4.34Å; L8-V86 HydrophobicContact CD2-CG1 4.03Å; T82-V86 WeakPolarHBondContact O-CG2 3.14Å; T82-V86 PolarHBondContact O-N 3.46Å; S83-V86 PolarHBondContact O-N 3.48Å; Q84-V86 VanDerWaalsContact C-N 3.33Å; Q84-V86 PolarHBondContact O-N 3.42Å; V86-H89 PolarHBondContact O-N 2.79Å; V86-L90 HydrophobicContact CG1-CD1 3.78Å; V86-L90 HydrophobicContact CG1-CG 4.45Å; V86-L90 WeakPolarHBondContact O-CG 3.22Å; V86-L90 PolarHBondContact O-N 2.88Å; V86-V120 HydrophobicContact CB-CG2 4.36Å; V86-V120 HydrophobicContact CG1-CG2 4.08Å; V86-L246 HydrophobicContact CG2-CB 4.31Å; V86-L246 HydrophobicContact CG2-CD1 3.85Å; V86-L246 HydrophobicContact CG2-CD2 4.07Å; V86-L246 HydrophobicContact CG2-CG 4.3Å; V86-I265 HydrophobicContact CG1-CD1 3.94Å; V86-I265 HydrophobicContact CG2-CD1 4.13Å; V86-Y268 HydrophobicContact CG2-CD2 4.15Å; V86-Y268 HydrophobicContact CG2-CE2 3.4Å; V86-Y268 VanDerWaalsContact CG2-CE2 3.4Å; V86-Y268 PolarHBondContact N-OH 3.25Å
87G89.7Confident85.5Confident0 Ų055.4 Ų55.40%027%0.271CS..Hα-helixtrans-57.8-50.7175.500000111.9S83 Q84 H89 L90 L91 W124S83-G87 PolarHBondContact O-N 2.83Å; S83-G87 VanDerWaalsContact O-N 3.14Å; Q84-G87 PolarHBondContact O-N 2.86Å; Q84-G87 VanDerWaalsContact O-N 3.15Å; G87-H89 VanDerWaalsContact C-N 3.32Å; G87-H89 PolarHBondContact O-N 2.85Å; G87-L90 PolarHBondContact O-N 3.09Å; G87-L91 PolarHBondContact O-N 3.16Å; G87-L91 VanDerWaalsContact O-N 3.1Å; G87-W124 PolarHBondContact O-NE1 3.1Å
88S87.5Confident85.2Confident59 Ų5954.5 Ų54.541%0.41327%0.27SS..Hα-helixtrans-59.1-40.7176.7-610000112.4Q84 D85 L91 S92Q84-S88 PolarHBondContact O-N 2.89Å; Q84-S88 PolarHBondContact O-OG 3.35Å; D85-S88 PolarHBondContact O-N 3.45Å; S88-L91 PolarHBondContact O-N 2.92Å; S88-S92 WeakPolarHBondContact O-CB 3.48Å; S88-S92 PolarHBondContact O-N 3.05Å
89H87.8Confident84.9Confident56 Ų5655.9 Ų55.926%0.25929%0.285SS..Hα-helixtrans-65.9-37176.8-88.786.3000113.4D85 V86 G87 S92 K95 I265 Y268D85-H89 WeakPolarHBondContact O-CB 3.3Å; D85-H89 PolarHBondContact O-N 2.89Å; D85-H89 PolarHBondContact O-ND1 3.19Å; D85-H89 IonicContact OD1-CE1 3.02Å; D85-H89 PolarHBondContact OD1-CE1 2.66Å; D85-H89 VanDerWaalsContact OD1-CE1 3.23Å; D85-H89 IonicContact OD1-ND1 2.77Å; D85-H89 PolarHBondContact OD1-ND1 2.77Å; D85-H89 IonicContact OD2-CE1 3.58Å; D85-H89 PolarHBondContact OD2-CE1 3.29Å; D85-H89 IonicContact OD2-ND1 4Å; V86-H89 PolarHBondContact O-N 2.79Å; G87-H89 VanDerWaalsContact C-N 3.32Å; G87-H89 PolarHBondContact O-N 2.85Å; H89-S92 PolarHBondContact O-N 3.28Å; H89-S92 PolarHBondContact O-OG 3Å; H89-K95 WeakPolarHBondContact O-CD 3.14Å; H89-I265 HydrophobicContact CB-CG2 4.11Å; H89-Y268 PolarHBondContact ND1-OH 2.85Å
90L86.6Confident84.8Confident2 Ų257.5 Ų57.51%0.0129%0.294CS..Hα-helixtrans-71.1-33.4178-73.1165.7000112.4L6 V86 G87 K95 I96 V120 W124 P264 I265L6-L90 HydrophobicContact CD2-CD2 4.27Å; V86-L90 HydrophobicContact CG1-CD1 3.78Å; V86-L90 HydrophobicContact CG1-CG 4.45Å; V86-L90 WeakPolarHBondContact O-CG 3.22Å; V86-L90 PolarHBondContact O-N 2.88Å; G87-L90 PolarHBondContact O-N 3.09Å; L90-K95 WeakPolarHBondContact O-CB 3.47Å; L90-I96 HydrophobicContact CD2-CD1 4.03Å; L90-I96 PolarHBondContact O-N 3.34Å; L90-I96 VanDerWaalsContact O-N 3.08Å; L90-V120 HydrophobicContact CD1-CG1 4.34Å; L90-W124 HydrophobicContact CB-CZ2 3.51Å; L90-W124 HydrophobicContact CD1-CH2 4.23Å; L90-W124 HydrophobicContact CD1-CZ2 3.49Å; L90-W124 VanDerWaalsContact CD1-CZ2 3.49Å; L90-W124 HydrophobicContact CG-CZ2 4.03Å; L90-P264 HydrophobicContact CD2-CB 4.13Å; L90-P264 HydrophobicContact CD2-CG 3.6Å; L90-I265 HydrophobicContact CD1-CG2 4.39Å; L90-I265 HydrophobicContact CD2-CG2 3.5Å; L90-I265 VanDerWaalsContact CD2-CG2 3.5Å; L90-I265 HydrophobicContact CG-CG2 3.56Å
91L82.1Confident84.7Confident54 Ų5455 Ų5528%0.28328%0.283SS..Hα-helixtrans-73.9-33169.6-78.4-176.8000112.9G87 S88 K93 D94 T98 S123 W124G87-L91 PolarHBondContact O-N 3.16Å; G87-L91 VanDerWaalsContact O-N 3.1Å; S88-L91 PolarHBondContact O-N 2.92Å; L91-K93 PolarHBondContact O-N 2.94Å; L91-D94 PolarHBondContact O-N 2.88Å; L91-T98 HydrophobicContact CD2-CG2 4.05Å; L91-S123 WeakPolarHBondContact CD1-O 3.38Å; L91-W124 HydrophobicContact CD1-CB 4.37Å; L91-W124 HydrophobicContact CD1-CG 4.38Å; L91-W124 HydrophobicContact CD2-CG 4.22Å; L91-W124 HydrophobicContact CG-CB 4.49Å; L91-W124 HydrophobicContact CG-CG 4.04Å
92S77.6Confident84.5Confident44 Ų4449.4 Ų49.431%0.30826%0.263SS..G310 helixtrans-54131.3-174.676.10000110.6S88 H89 D94 K95S88-S92 WeakPolarHBondContact O-CB 3.48Å; S88-S92 PolarHBondContact O-N 3.05Å; H89-S92 PolarHBondContact O-N 3.28Å; H89-S92 PolarHBondContact O-OG 3Å; S92-D94 PolarHBondContact O-N 3.22Å; S92-K95 VanDerWaalsContact O-CG 3.28Å; S92-K95 WeakPolarHBondContact O-CG 3.24Å; S92-K95 PolarHBondContact O-N 2.54Å
93K61.8Low84.5Confident198 Ų19851.5 Ų51.586%0.86128%0.277SS*.G310 helixtrans56.931.5179.9-52.9-176.3177.3-176.70114L91 K95L91-K93 PolarHBondContact O-N 2.94Å; K93-K95 PolarHBondContact O-N 3.25Å
94D66.4Low84.5Confident101 Ų10153.7 Ų53.754%0.5429%0.287SS..G310 helixtrans56.325.1178.2-78.5-25.3000113.8L91 S92 I96 K97L91-D94 PolarHBondContact O-N 2.88Å; S92-D94 PolarHBondContact O-N 3.22Å; D94-I96 PolarHBondContact O-N 3.02Å; D94-K97 HydrophobicContact CB-CG 4.32Å; D94-K97 WeakPolarHBondContact OD1-CE 3.33Å; D94-K97 IonicContact OD1-NZ 3.71Å; D94-K97 WeakPolarHBondContact OD2-CE 3.49Å; D94-K97 IonicContact OD2-NZ 3.52Å; D94-K97 PolarHBondContact OD2-NZ 3.43Å
95K77.2Confident84.7Confident77 Ų7749.3 Ų49.334%0.33527%0.266SS..THydrogen-bonded Turntrans-53.1-44.9-177.2-76.7175-171.8176.10111.2H89 L90 S92 K93 P264H89-K95 WeakPolarHBondContact O-CD 3.14Å; L90-K95 WeakPolarHBondContact O-CB 3.47Å; S92-K95 VanDerWaalsContact O-CG 3.28Å; S92-K95 WeakPolarHBondContact O-CG 3.24Å; S92-K95 PolarHBondContact O-N 2.54Å; K93-K95 PolarHBondContact O-N 3.25Å; K95-P264 HydrophobicContact CD-CB 4.43Å; K95-P264 VanDerWaalsContact CD-O 3.3Å; K95-P264 WeakPolarHBondContact CD-O 3.4Å; K95-P264 WeakPolarHBondContact CE-O 3.15Å; K95-P264 PolarHBondContact NZ-O 3.23Å
96I83.5Confident84.9Confident1 Ų147 Ų471%0.00525%0.254CS..THydrogen-bonded Turntrans-137.6105.3168.4-55.8-175.1000108.9L6 L90 D94 L101 Y208 P264L6-I96 HydrophobicContact CD2-CD1 3.72Å; L90-I96 HydrophobicContact CD2-CD1 4.03Å; L90-I96 PolarHBondContact O-N 3.34Å; L90-I96 VanDerWaalsContact O-N 3.08Å; D94-I96 PolarHBondContact O-N 3.02Å; I96-L101 HydrophobicContact CG2-CD2 4.05Å; I96-L101 HydrophobicContact CG2-CG 4.34Å; I96-Y208 HydrophobicContact CD1-CD1 3.88Å; I96-Y208 HydrophobicContact CD1-CE1 3.95Å; I96-Y208 HydrophobicContact CD1-CG 4.18Å; I96-Y208 HydrophobicContact CG1-CE1 4.32Å; I96-Y208 HydrophobicContact CG1-CE2 4.28Å; I96-Y208 HydrophobicContact CG2-CD2 3.83Å; I96-Y208 HydrophobicContact CG2-CE2 4.24Å; I96-Y208 HydrophobicContact CG2-CG 4.17Å; I96-P264 HydrophobicContact CD1-CG 4.26Å
97K83.2Confident85Confident94 Ų9447 Ų4741%0.40925%0.254SS..  trans-64.3141.4169.1-57.8-169.6174.9-158.30110.5D94 S99 N100D94-K97 HydrophobicContact CB-CG 4.32Å; D94-K97 WeakPolarHBondContact OD1-CE 3.33Å; D94-K97 IonicContact OD1-NZ 3.71Å; D94-K97 WeakPolarHBondContact OD2-CE 3.49Å; D94-K97 IonicContact OD2-NZ 3.52Å; D94-K97 PolarHBondContact OD2-NZ 3.43Å; K97-S99 PolarHBondContact O-N 2.97Å; K97-N100 WeakPolarHBondContact O-CB 3.31Å; K97-N100 PolarHBondContact O-N 2.96Å
98T82.2Confident85.1Confident54 Ų5447 Ų4733%0.33125%0.254SS..G310 helixtrans-55.8-36.5176.851.50000112.3L91 N100 L101 W124 A126L91-T98 HydrophobicContact CD2-CG2 4.05Å; T98-N100 PolarHBondContact O-N 3.18Å; T98-N100 VanDerWaalsContact O-N 3.12Å; T98-L101 WeakPolarHBondContact O-CB 3.29Å; T98-L101 PolarHBondContact O-N 3.3Å; T98-W124 HydrophobicContact CG2-CB 4.06Å; T98-W124 HydrophobicContact CG2-CG 4.42Å; T98-A126 HydrophobicContact CG2-CB 3.97Å
99S84Confident84.9Confident94 Ų9444.2 Ų44.266%0.65724%0.235SC*.G310 helixtrans-60.6-19.4174.658.80000114.6K97K97-S99 PolarHBondContact O-N 2.97Å
100N88.7Confident84.7Confident33 Ų3341.8 Ų41.818%0.17622%0.224CC..G310 helixtrans-86.7-8.9177.2-66.9-42.5000113.3K97 T98 G206 K207 Y208K97-N100 WeakPolarHBondContact O-CB 3.31Å; K97-N100 PolarHBondContact O-N 2.96Å; T98-N100 PolarHBondContact O-N 3.18Å; T98-N100 VanDerWaalsContact O-N 3.12Å; N100-G206 CarbonylContact O-C 3.34Å; N100-G206 WeakPolarHBondContact O-CA 3.18Å; N100-K207 HydrophobicContact CB-CB 4.22Å; N100-K207 PolarHBondContact O-N 2.96Å; N100-Y208 HydrophobicContact CB-CD2 3.86Å; N100-Y208 HydrophobicContact CB-CE2 4.31Å; N100-Y208 PolarHBondContact O-N 3.08Å
101L88.9Confident84.6Confident0 Ų041.8 Ų41.80%022%0.224CC..SBendtrans-82.3-22.7-178.6-63.6160.4000112.6I96 T98 W124 I130 H204 F210I96-L101 HydrophobicContact CG2-CD2 4.05Å; I96-L101 HydrophobicContact CG2-CG 4.34Å; T98-L101 WeakPolarHBondContact O-CB 3.29Å; T98-L101 PolarHBondContact O-N 3.3Å; L101-W124 HydrophobicContact CD1-CD2 4.38Å; L101-W124 HydrophobicContact CD1-CE3 3.36Å; L101-W124 HydrophobicContact CD1-CH2 3.69Å; L101-W124 HydrophobicContact CD1-CZ3 3.01Å; L101-W124 HydrophobicContact CD2-CH2 3.72Å; L101-W124 HydrophobicContact CD2-CZ3 3.77Å; L101-W124 HydrophobicContact CG-CH2 4.29Å; L101-W124 HydrophobicContact CG-CZ3 4Å; L101-I130 HydrophobicContact CB-CD1 3.93Å; L101-I130 HydrophobicContact CD1-CD1 3.48Å; L101-I130 VanDerWaalsContact CD1-CD1 3.48Å; L101-I130 HydrophobicContact CG-CD1 4.39Å; L101-H204 PolarHBondContact O-CE1 2.86Å; L101-H204 PolarHBondContact O-NE2 2.84Å; L101-F210 HydrophobicContact CD2-CB 4.1Å
102G87.8Confident84.9Confident18 Ų1839.6 Ų39.619%0.18621%0.213CC..  trans75.8-177.3-166.500000112.2F104G102-F104 VanDerWaalsContact C-N 3.26Å; G102-F104 PolarHBondContact O-N 3.36Å
103P91.7Very high85.6Confident53 Ų5337.5 Ų37.534%0.34420%0.198SC..SBendtrans-76.2-9.1-172.425.8-30000114.7I130 K131 S205P103-I130 WeakPolarHBondContact O-CA 3.44Å; P103-K131 PolarHBondContact O-N 2.84Å; P103-S205 VanDerWaalsContact CD-OG 3.24Å; P103-S205 WeakPolarHBondContact CD-OG 3.38Å
104F94Very high86.9Confident47 Ų4728.2 Ų28.221%0.20616%0.158CC..EExtended strand (participates in β ladder)trans-137.9144.7-173.1-52.1-70.1000112.4G102 Y106 K131 R133 D168 H204G102-F104 VanDerWaalsContact C-N 3.26Å; G102-F104 PolarHBondContact O-N 3.36Å; F104-Y106 HydrophobicContact CB-CE2 4.44Å; F104-K131 WeakPolarHBondContact CA-O 3.49Å; F104-K131 HydrophobicContact CD1-CB 4.03Å; F104-K131 HydrophobicContact CE1-CB 4.27Å; F104-R133 HydrophobicContact CB-CG 4.1Å; F104-R133 HydrophobicContact CD1-CG 4.06Å; F104-R133 VanDerWaalsContact CD1-NE 3.32Å; F104-R133 VanDerWaalsContact CE2-CZ 3.49Å; F104-R133 HydrophobicContact CG-CG 4.25Å; F104-R133 VanDerWaalsContact CG-NE 3.27Å; F104-D168 VanDerWaalsContact CE1-OD2 3.25Å; F104-D168 WeakPolarHBondContact CE1-OD2 3.31Å; F104-H204 PolarHBondContact O-CE1 2.72Å; F104-H204 VanDerWaalsContact O-CE1 3.28Å
105V95.1Very high88Confident0 Ų024.1 Ų24.10%014%0.135CC..EExtended strand (participates in β ladder)trans-124.7161.6166.6-61.10000109V117 L121 I130 K131 I132 R133 F210V105-V117 HydrophobicContact CB-CG2 4.42Å; V105-V117 HydrophobicContact CG2-CG2 3.62Å; V105-L121 HydrophobicContact CG1-CD2 4.43Å; V105-L121 HydrophobicContact CG2-CD1 3.85Å; V105-L121 HydrophobicContact CG2-CD2 4.31Å; V105-L121 HydrophobicContact CG2-CG 4.43Å; V105-I130 HydrophobicContact CB-CG2 4.37Å; V105-I130 HydrophobicContact CG1-CG2 3.67Å; V105-I130 HydrophobicContact CG2-CG2 4.06Å; V105-K131 PolarHBondContact N-O 3.37Å; V105-I132 HydrophobicContact CG2-CG1 4.04Å; V105-I132 CarbonylContact O-C 3.59Å; V105-R133 PolarHBondContact O-N 2.87Å; V105-F210 HydrophobicContact CB-CB 4.31Å; V105-F210 HydrophobicContact CB-CD1 4.17Å; V105-F210 HydrophobicContact CG1-CB 3.93Å; V105-F210 HydrophobicContact CG1-CD1 3.98Å; V105-F210 HydrophobicContact CG1-CG 4.47Å
106Y95.7Very high88.9Confident1 Ų120.4 Ų20.40%0.00412%0.119CC..EExtended strand (participates in β ladder)trans-118.7145.8-171.8-64.4-101.2000111.9F104 R133 E135 Y171 I200 L209 F210 I211 V212F104-Y106 HydrophobicContact CB-CE2 4.44Å; Y106-R133 VanDerWaalsContact CA-O 3.28Å; Y106-R133 WeakPolarHBondContact CA-O 3.5Å; Y106-R133 HydrophobicContact CD1-CB 3.66Å; Y106-R133 HydrophobicContact CE1-CB 3.66Å; Y106-R133 HydrophobicContact CE1-CG 4.29Å; Y106-R133 HydrophobicContact CG-CB 4.28Å; Y106-R133 WeakPolarHBondContact OH-CD 3.05Å; Y106-R133 PolarHBondContact OH-NH1 3.12Å; Y106-R133 VanDerWaalsContact OH-NH1 3.09Å; Y106-E135 HydrophobicContact CD1-CB 4.26Å; Y106-Y171 HydrophobicContact CE1-CE1 4.46Å; Y106-Y171 HydrophobicContact CE1-CE2 4.03Å; Y106-Y171 AromaticContact CE1-CZ 3.8Å; Y106-I200 HydrophobicContact CD1-CD1 3.69Å; Y106-I200 HydrophobicContact CD1-CG1 4.33Å; Y106-I200 HydrophobicContact CD1-CG2 4.21Å; Y106-I200 HydrophobicContact CD2-CG2 3.88Å; Y106-I200 HydrophobicContact CE1-CB 4.46Å; Y106-I200 HydrophobicContact CE1-CD1 3.7Å; Y106-I200 HydrophobicContact CE1-CG1 3.83Å; Y106-I200 HydrophobicContact CE1-CG2 3.75Å; Y106-I200 HydrophobicContact CE2-CG2 3.4Å; Y106-I200 HydrophobicContact CG-CD1 4.4Å; Y106-I200 HydrophobicContact CG-CG2 4.28Å; Y106-L209 HydrophobicContact CD2-CD1 3.42Å; Y106-L209 VanDerWaalsContact CD2-CD1 3.42Å; Y106-L209 HydrophobicContact CE2-CD1 3.56Å; Y106-L209 HydrophobicContact CG-CD1 4.47Å; Y106-F210 PolarHBondContact N-O 3.39Å; Y106-I211 CarbonylContact O-C 3.4Å; Y106-I211 WeakPolarHBondContact O-CA 3.42Å; Y106-V212 PolarHBondContact O-N 2.97Å
107S93.6Very high89.3Confident0 Ų020.4 Ų20.40%012%0.119CC..EExtended strand (participates in β ladder)trans-136.3147.1176.4-176.40000111.6C113 I114 R133 E135 V212S107-C113 VanDerWaalsContact OG-C 3.28Å; S107-C113 WeakPolarHBondContact OG-CB 3.18Å; S107-C113 PolarHBondContact OG-O 3.1Å; S107-I114 PolarHBondContact OG-N 2.98Å; S107-R133 PolarHBondContact N-O 3Å; S107-E135 PolarHBondContact O-N 3.41Å; S107-V212 CarbonylContact C-O 3.6Å; S107-V212 WeakPolarHBondContact CA-O 3.41Å
108S90.8Very high89.7Confident0 Ų017.7 Ų17.70%011%0.107CC..  trans-51.6146.6155.4172.40000110C110 F138 V212 H214S108-C110 PolarHBondContact O-N 3.49Å; S108-C110 PolarHBondContact OG-N 3.26Å; S108-F138 WeakPolarHBondContact CB-O 3.46Å; S108-F138 PolarHBondContact OG-O 2.94Å; S108-V212 PolarHBondContact N-O 3.26Å; S108-H214 PolarHBondContact OG-NE2 3.23Å; S108-H214 VanDerWaalsContact OG-NE2 3.11Å
109P84.2Confident90.2Very high2 Ų215.3 Ų15.31%0.0139%0.093CC..SBendtrans-72.3-6.9179.135.6-41.4000113.6I134 A139 Y153P109-I134 HydrophobicContact CB-CG2 3.55Å; P109-A139 HydrophobicContact CG-CB 3.9Å; P109-Y153 VanDerWaalsContact C-CE1 3.45Å; P109-Y153 HydrophobicContact CB-CD1 3.34Å; P109-Y153 HydrophobicContact CB-CD2 4.27Å; P109-Y153 HydrophobicContact CB-CE1 3.81Å; P109-Y153 HydrophobicContact CB-CG 3.58Å; P109-Y153 HydrophobicContact CG-CD1 3.58Å; P109-Y153 HydrophobicContact CG-CD2 3.79Å; P109-Y153 HydrophobicContact CG-CE1 3.65Å; P109-Y153 HydrophobicContact CG-CE2 3.9Å; P109-Y153 HydrophobicContact CG-CG 3.63Å; P109-Y153 WeakPolarHBondContact O-CD1 3.42Å; P109-Y153 WeakPolarHBondContact O-CE1 3.42Å
110C83Confident90.6Very high4 Ų410.9 Ų10.93%0.0276%0.062CC..SBendtrans-62.6135.5171.9-61.50000111.7D72 S108 C112 C113 I114 Y153 H214D72-C110 VanDerWaalsContact OD1-CA 3.28Å; D72-C110 WeakPolarHBondContact OD1-CA 3.36Å; S108-C110 PolarHBondContact O-N 3.49Å; S108-C110 PolarHBondContact OG-N 3.26Å; C110-C112 PolarHBondContact O-N 2.76Å; C110-C113 HydrophobicContact CB-CB 4.44Å; C110-C113 WeakPolarHBondContact O-CA 3.39Å; C110-C113 WeakPolarHBondContact O-CB 3.36Å; C110-C113 PolarHBondContact O-N 2.87Å; C110-I114 PolarHBondContact O-N 2.68Å; C110-I114 VanDerWaalsContact O-N 3.09Å; C110-Y153 PolarHBondContact SG-OH 3.23Å; C110-H214 PolarHBondContact SG-CE1 3.01Å; C110-H214 PolarHBondContact SG-NE2 3.24Å
111F84.3Confident90.7Very high3 Ų39.3 Ų9.31%0.0135%0.053CC..Hα-helixtrans-61.4-40.2-174.4-166.2-107.7000113.1P60 W69 D72 P74 C113 I114 Q115 L163P60-F111 HydrophobicContact CG-CZ 3.92Å; W69-F111 AromaticContact CH2-CD1 3.63Å; W69-F111 HydrophobicContact CH2-CD1 3.63Å; W69-F111 HydrophobicContact CH2-CD2 4.44Å; W69-F111 AromaticContact CH2-CE1 3.37Å; W69-F111 HydrophobicContact CH2-CE1 3.37Å; W69-F111 HydrophobicContact CH2-CE2 4.27Å; W69-F111 HydrophobicContact CH2-CG 4.16Å; W69-F111 AromaticContact CH2-CZ 3.78Å; W69-F111 HydrophobicContact CH2-CZ 3.78Å; W69-F111 HydrophobicContact CZ3-CB 4.39Å; W69-F111 AromaticContact CZ3-CD1 3.32Å; W69-F111 HydrophobicContact CZ3-CD1 3.32Å; W69-F111 AromaticContact CZ3-CE1 3.56Å; W69-F111 HydrophobicContact CZ3-CE1 3.56Å; W69-F111 AromaticContact CZ3-CG 3.85Å; W69-F111 HydrophobicContact CZ3-CG 3.85Å; W69-F111 HydrophobicContact CZ3-CZ 4.34Å; D72-F111 PolarHBondContact OD1-N 3.49Å; D72-F111 WeakPolarHBondContact OD2-CB 3.42Å; P74-F111 HydrophobicContact CB-CD1 3.9Å; P74-F111 HydrophobicContact CB-CE1 3.99Å; F111-C113 PolarHBondContact O-N 3.34Å; F111-I114 PolarHBondContact O-N 3.2Å; F111-Q115 VanDerWaalsContact CD1-CD 3.43Å; F111-Q115 HydrophobicContact CD1-CG 3.96Å; F111-Q115 VanDerWaalsContact CD1-OE1 3.3Å; F111-Q115 HydrophobicContact CE1-CG 3.71Å; F111-Q115 HydrophobicContact CZ-CG 3.97Å; F111-Q115 WeakPolarHBondContact O-CB 3.41Å; F111-Q115 WeakPolarHBondContact O-CG 3.33Å; F111-Q115 PolarHBondContact O-N 2.94Å; F111-L163 HydrophobicContact CD2-CD1 4.3Å; F111-L163 HydrophobicContact CE2-CD1 3.55Å; F111-L163 HydrophobicContact CZ-CD1 4.29Å
112C88.6Confident90.7Very high8 Ų811.4 Ų11.45%0.0546%0.064CC..Hα-helixtrans-57.6-35.8172.960.70000113S73 L75 C110 T116S73-C112 WeakPolarHBondContact O-CB 3.23Å; S73-C112 PolarHBondContact O-N 3.26Å; L75-C112 HydrophobicContact CD2-CB 3.9Å; C110-C112 PolarHBondContact O-N 2.76Å; C112-T116 WeakPolarHBondContact O-CB 3.39Å; C112-T116 PolarHBondContact O-N 3.24Å; C112-T116 PolarHBondContact O-OG1 2.88Å
113C92.2Very high90.6Very high0 Ų011.6 Ų11.60%06%0.063CC..Hα-helixtrans-71.6-44.1177.1-63.70000110.9H10 S107 C110 F111 Q115 T116 V117 V212H10-C113 HydrophobicContact CB-CB 4.5Å; S107-C113 VanDerWaalsContact OG-C 3.28Å; S107-C113 WeakPolarHBondContact OG-CB 3.18Å; S107-C113 PolarHBondContact OG-O 3.1Å; C110-C113 HydrophobicContact CB-CB 4.44Å; C110-C113 WeakPolarHBondContact O-CA 3.39Å; C110-C113 WeakPolarHBondContact O-CB 3.36Å; C110-C113 PolarHBondContact O-N 2.87Å; F111-C113 PolarHBondContact O-N 3.34Å; C113-Q115 PolarHBondContact O-N 3.1Å; C113-T116 PolarHBondContact O-N 3.02Å; C113-V117 PolarHBondContact O-N 2.67Å; C113-V212 HydrophobicContact CB-CG1 4.16Å
114I89.8Confident90.2Very high2 Ų29.5 Ų9.51%0.015%0.048CC..Hα-helixtrans-62.2-44.3177.8-61168.7000110.6S107 C110 F111 V117 K118 I134 L163S107-I114 PolarHBondContact OG-N 2.98Å; C110-I114 PolarHBondContact O-N 2.68Å; C110-I114 VanDerWaalsContact O-N 3.09Å; F111-I114 PolarHBondContact O-N 3.2Å; I114-V117 WeakPolarHBondContact O-CG1 3.25Å; I114-K118 WeakPolarHBondContact O-CB 3.41Å; I114-K118 PolarHBondContact O-N 3.38Å; I114-I134 HydrophobicContact CD1-CD1 3.75Å; I114-I134 HydrophobicContact CD1-CG1 4.22Å; I114-I134 HydrophobicContact CG1-CD1 4.47Å; I114-I134 HydrophobicContact CG1-CG1 4.47Å; I114-L163 HydrophobicContact CG2-CD1 3.8Å; I114-L163 HydrophobicContact CG2-CD2 4.31Å
115Q90.6Very high89.6Confident15 Ų1514.9 Ų14.97%0.077%0.074CC..Hα-helixtrans-63.7-43.8175-72-180-53.100111.5P74 L75 F80 F111 C113 V117 K118 T119P74-Q115 VanDerWaalsContact CA-OE1 3.23Å; L75-Q115 HydrophobicContact CD1-CB 3.66Å; L75-Q115 HydrophobicContact CG-CB 3.8Å; F80-Q115 HydrophobicContact CE1-CB 4.39Å; F80-Q115 HydrophobicContact CZ-CG 4.47Å; F80-Q115 VanDerWaalsContact CZ-NE2 3.3Å; F111-Q115 VanDerWaalsContact CD1-CD 3.43Å; F111-Q115 HydrophobicContact CD1-CG 3.96Å; F111-Q115 VanDerWaalsContact CD1-OE1 3.3Å; F111-Q115 HydrophobicContact CE1-CG 3.71Å; F111-Q115 HydrophobicContact CZ-CG 3.97Å; F111-Q115 WeakPolarHBondContact O-CB 3.41Å; F111-Q115 WeakPolarHBondContact O-CG 3.33Å; F111-Q115 PolarHBondContact O-N 2.94Å; C113-Q115 PolarHBondContact O-N 3.1Å; Q115-V117 PolarHBondContact O-N 2.86Å; Q115-K118 PolarHBondContact O-N 2.93Å; Q115-T119 WeakPolarHBondContact O-CB 3.44Å; Q115-T119 PolarHBondContact O-N 3.14Å; Q115-T119 PolarHBondContact O-OG1 3.09Å
116T94Very high88.8Confident0 Ų015 Ų150%08%0.075CC..Hα-helixtrans-57.9-50.9178-600000110.7L8 A11 C112 C113 K118 T119 V120 V212 L246L8-T116 HydrophobicContact CD2-CG2 4.23Å; A11-T116 HydrophobicContact CB-CG2 4.48Å; A11-T116 PolarHBondContact N-OG1 3.11Å; C112-T116 WeakPolarHBondContact O-CB 3.39Å; C112-T116 PolarHBondContact O-N 3.24Å; C112-T116 PolarHBondContact O-OG1 2.88Å; C113-T116 PolarHBondContact O-N 3.02Å; T116-K118 PolarHBondContact O-N 2.62Å; T116-T119 PolarHBondContact O-N 2.8Å; T116-V120 VanDerWaalsContact O-CG2 3.29Å; T116-V120 WeakPolarHBondContact O-CG2 3.49Å; T116-V120 PolarHBondContact O-N 2.93Å; T116-V212 HydrophobicContact CG2-CG1 3.93Å; T116-L246 HydrophobicContact CG2-CD2 4.03Å
117V93.6Very high87.5Confident0 Ų018.6 Ų18.60%09%0.092CC..Hα-helixtrans-65-41.4-179.767.10000111.4V105 C113 I114 Q115 T119 V120 L121 I132 F210 V212V105-V117 HydrophobicContact CB-CG2 4.42Å; V105-V117 HydrophobicContact CG2-CG2 3.62Å; C113-V117 PolarHBondContact O-N 2.67Å; I114-V117 WeakPolarHBondContact O-CG1 3.25Å; Q115-V117 PolarHBondContact O-N 2.86Å; V117-T119 PolarHBondContact O-N 2.76Å; V117-V120 PolarHBondContact O-N 3.03Å; V117-L121 HydrophobicContact CG2-CG 4.43Å; V117-L121 WeakPolarHBondContact O-CG 3.18Å; V117-L121 PolarHBondContact O-N 3.02Å; V117-I132 HydrophobicContact CG1-CD1 3.7Å; V117-I132 HydrophobicContact CG1-CG1 3.93Å; V117-I132 HydrophobicContact CG1-CG2 3.83Å; V117-I132 HydrophobicContact CG2-CG1 4.39Å; V117-F210 HydrophobicContact CG2-CD1 4.38Å; V117-F210 HydrophobicContact CG2-CE1 4.07Å; V117-V212 HydrophobicContact CB-CB 4.04Å; V117-V212 HydrophobicContact CB-CG2 3.6Å; V117-V212 HydrophobicContact CG2-CG2 3.92Å
118K91.7Very high86.5Confident37 Ų3726.4 Ų26.416%0.16113%0.128CC..Hα-helixtrans-59-51.5177.3-169.4-152.3-179.4-580110I114 Q115 T116 V120 L121 D122 E127 I132 L163I114-K118 WeakPolarHBondContact O-CB 3.41Å; I114-K118 PolarHBondContact O-N 3.38Å; Q115-K118 PolarHBondContact O-N 2.93Å; T116-K118 PolarHBondContact O-N 2.62Å; K118-V120 VanDerWaalsContact C-N 3.28Å; K118-V120 PolarHBondContact O-N 3.48Å; K118-L121 CarbonylContact O-C 3.01Å; K118-L121 WeakPolarHBondContact O-CA 3.14Å; K118-L121 WeakPolarHBondContact O-CB 3.11Å; K118-L121 PolarHBondContact O-N 2.9Å; K118-D122 IonicContact NZ-OD1 3.92Å; K118-D122 PolarHBondContact NZ-OD1 2.77Å; K118-D122 IonicContact NZ-OD2 2.79Å; K118-D122 PolarHBondContact NZ-OD2 3.03Å; K118-D122 PolarHBondContact O-N 2.89Å; K118-E127 IonicContact NZ-OE2 2.93Å; K118-E127 PolarHBondContact NZ-OE2 3.41Å; K118-E127 VanDerWaalsContact NZ-OE2 3.08Å; K118-I132 HydrophobicContact CB-CD1 4.09Å; K118-L163 HydrophobicContact CD-CD2 3.74Å; K118-L163 HydrophobicContact CG-CD2 4.44Å
119T91.9Very high86.1Confident5 Ų533.5 Ų33.53%0.03116%0.161CC..Hα-helixtrans-62.2-34.5-178.6-58.80000112.7F80 Q84 Q115 T116 V117 S123F80-T119 HydrophobicContact CD1-CG2 4.32Å; F80-T119 WeakPolarHBondContact CD1-OG1 3.3Å; F80-T119 WeakPolarHBondContact O-CG2 3.47Å; Q84-T119 HydrophobicContact CB-CG2 4.25Å; Q84-T119 HydrophobicContact CG-CG2 3.27Å; Q115-T119 WeakPolarHBondContact O-CB 3.44Å; Q115-T119 PolarHBondContact O-N 3.14Å; Q115-T119 PolarHBondContact O-OG1 3.09Å; T116-T119 PolarHBondContact O-N 2.8Å; V117-T119 PolarHBondContact O-N 2.76Å; T119-S123 PolarHBondContact O-N 3.19Å
120V92.2Very high86.4Confident0 Ų033.8 Ų33.80%016%0.162CC..Hα-helixtrans-64.6-44.3170.9169.20000111.5L8 S83 V86 L90 T116 V117 K118 S123 W124 F210L8-V120 HydrophobicContact CD2-CG2 4.33Å; S83-V120 WeakPolarHBondContact O-CG2 3.41Å; V86-V120 HydrophobicContact CB-CG2 4.36Å; V86-V120 HydrophobicContact CG1-CG2 4.08Å; L90-V120 HydrophobicContact CD1-CG1 4.34Å; T116-V120 VanDerWaalsContact O-CG2 3.29Å; T116-V120 WeakPolarHBondContact O-CG2 3.49Å; T116-V120 PolarHBondContact O-N 2.93Å; V117-V120 PolarHBondContact O-N 3.03Å; K118-V120 VanDerWaalsContact C-N 3.28Å; K118-V120 PolarHBondContact O-N 3.48Å; V120-S123 PolarHBondContact O-N 3.13Å; V120-W124 HydrophobicContact CG1-CD2 4.36Å; V120-W124 HydrophobicContact CG1-CH2 4.36Å; V120-W124 HydrophobicContact CG1-CZ2 4.24Å; V120-W124 HydrophobicContact CG1-CZ3 4.45Å; V120-W124 PolarHBondContact O-N 3.28Å; V120-W124 VanDerWaalsContact O-N 3.12Å; V120-F210 HydrophobicContact CB-CE1 4.49Å; V120-F210 HydrophobicContact CG1-CE1 3.84Å; V120-F210 HydrophobicContact CG1-CZ 4.01Å
121L90.8Very high86.8Confident0 Ų037.5 Ų37.50%018%0.178CC..Hα-helixtrans-66.4-35.1177.6-67.8-177.9000112.8V105 V117 K118 W124 H125 A126 I130 I132 V166V105-L121 HydrophobicContact CG1-CD2 4.43Å; V105-L121 HydrophobicContact CG2-CD1 3.85Å; V105-L121 HydrophobicContact CG2-CD2 4.31Å; V105-L121 HydrophobicContact CG2-CG 4.43Å; V117-L121 HydrophobicContact CG2-CG 4.43Å; V117-L121 WeakPolarHBondContact O-CG 3.18Å; V117-L121 PolarHBondContact O-N 3.02Å; K118-L121 CarbonylContact O-C 3.01Å; K118-L121 WeakPolarHBondContact O-CA 3.14Å; K118-L121 WeakPolarHBondContact O-CB 3.11Å; K118-L121 PolarHBondContact O-N 2.9Å; L121-W124 HydrophobicContact CD2-CE3 3.59Å; L121-W124 HydrophobicContact CD2-CZ3 3.86Å; L121-W124 CarbonylContact O-C 3.56Å; L121-W124 WeakPolarHBondContact O-CA 3.09Å; L121-W124 WeakPolarHBondContact O-CB 3.49Å; L121-W124 PolarHBondContact O-N 2.92Å; L121-H125 PolarHBondContact O-N 2.86Å; L121-H125 VanDerWaalsContact O-N 3.16Å; L121-A126 HydrophobicContact CD2-CB 4.37Å; L121-A126 PolarHBondContact O-N 3.42Å; L121-I130 HydrophobicContact CD1-CG2 4.29Å; L121-I130 HydrophobicContact CD2-CB 4.45Å; L121-I130 HydrophobicContact CD2-CG2 4.14Å; L121-I132 HydrophobicContact CD1-CD1 4.19Å; L121-I132 HydrophobicContact CD1-CG1 3.76Å; L121-V166 HydrophobicContact CD1-CG1 4.4Å
122D88.7Confident87.1Confident44 Ų4437.4 Ų37.424%0.23518%0.178CC..Hα-helixtrans-62.7-47.9176.4-63.8-4.1000109.8K118 W124 H125K118-D122 IonicContact NZ-OD1 3.92Å; K118-D122 PolarHBondContact NZ-OD1 2.77Å; K118-D122 IonicContact NZ-OD2 2.79Å; K118-D122 PolarHBondContact NZ-OD2 3.03Å; K118-D122 PolarHBondContact O-N 2.89Å; D122-W124 PolarHBondContact O-N 3.03Å; D122-H125 PolarHBondContact O-N 2.87Å
123S86.9Confident87.3Confident23 Ų2339.1 Ų39.116%0.16118%0.183CC..Hα-helixtrans-63.6-19.6172.6-77.10000113.2Q84 L91 T119 V120Q84-S123 WeakPolarHBondContact CA-OG 3.46Å; Q84-S123 WeakPolarHBondContact CB-OG 3.23Å; Q84-S123 WeakPolarHBondContact O-CB 3.45Å; Q84-S123 PolarHBondContact O-OG 3.34Å; L91-S123 WeakPolarHBondContact CD1-O 3.38Å; T119-S123 PolarHBondContact O-N 3.19Å; V120-S123 PolarHBondContact O-N 3.13Å
124W82.1Confident87.1Confident8 Ų839.7 Ų39.73%0.0319%0.186CC..THydrogen-bonded Turntrans-83.9-9.1172-76.42.1000114.5G87 L90 L91 T98 L101 V120 L121 D122 A126 F210G87-W124 PolarHBondContact O-NE1 3.1Å; L90-W124 HydrophobicContact CB-CZ2 3.51Å; L90-W124 HydrophobicContact CD1-CH2 4.23Å; L90-W124 HydrophobicContact CD1-CZ2 3.49Å; L90-W124 VanDerWaalsContact CD1-CZ2 3.49Å; L90-W124 HydrophobicContact CG-CZ2 4.03Å; L91-W124 HydrophobicContact CD1-CB 4.37Å; L91-W124 HydrophobicContact CD1-CG 4.38Å; L91-W124 HydrophobicContact CD2-CG 4.22Å; L91-W124 HydrophobicContact CG-CB 4.49Å; L91-W124 HydrophobicContact CG-CG 4.04Å; T98-W124 HydrophobicContact CG2-CB 4.06Å; T98-W124 HydrophobicContact CG2-CG 4.42Å; L101-W124 HydrophobicContact CD1-CD2 4.38Å; L101-W124 HydrophobicContact CD1-CE3 3.36Å; L101-W124 HydrophobicContact CD1-CH2 3.69Å; L101-W124 HydrophobicContact CD1-CZ3 3.01Å; L101-W124 HydrophobicContact CD2-CH2 3.72Å; L101-W124 HydrophobicContact CD2-CZ3 3.77Å; L101-W124 HydrophobicContact CG-CH2 4.29Å; L101-W124 HydrophobicContact CG-CZ3 4Å; V120-W124 HydrophobicContact CG1-CD2 4.36Å; V120-W124 HydrophobicContact CG1-CH2 4.36Å; V120-W124 HydrophobicContact CG1-CZ2 4.24Å; V120-W124 HydrophobicContact CG1-CZ3 4.45Å; V120-W124 PolarHBondContact O-N 3.28Å; V120-W124 VanDerWaalsContact O-N 3.12Å; L121-W124 HydrophobicContact CD2-CE3 3.59Å; L121-W124 HydrophobicContact CD2-CZ3 3.86Å; L121-W124 CarbonylContact O-C 3.56Å; L121-W124 WeakPolarHBondContact O-CA 3.09Å; L121-W124 WeakPolarHBondContact O-CB 3.49Å; L121-W124 PolarHBondContact O-N 2.92Å; D122-W124 PolarHBondContact O-N 3.03Å; W124-A126 HydrophobicContact CB-CB 3.72Å; W124-A126 PolarHBondContact O-N 3.28Å; W124-F210 HydrophobicContact CH2-CD1 4.09Å; W124-F210 HydrophobicContact CH2-CE1 4.18Å; W124-F210 HydrophobicContact CZ3-CD1 4.09Å; W124-F210 HydrophobicContact CZ3-CE1 4.28Å
125H82.6Confident87.2Confident161 Ų16139.6 Ų39.675%0.74519%0.185SC*.THydrogen-bonded Turntrans51.234-164.7-53.5-61.7000112.2L121 D122L121-H125 PolarHBondContact O-N 2.86Å; L121-H125 VanDerWaalsContact O-N 3.16Å; D122-H125 PolarHBondContact O-N 2.87Å
126A76.9Confident87Confident3 Ų339 Ų393%0.02518%0.183CC..  trans-107.2-7.7-171.800000113.9T98 L121 W124 Q128 H129 I130T98-A126 HydrophobicContact CG2-CB 3.97Å; L121-A126 HydrophobicContact CD2-CB 4.37Å; L121-A126 PolarHBondContact O-N 3.42Å; W124-A126 HydrophobicContact CB-CB 3.72Å; W124-A126 PolarHBondContact O-N 3.28Å; A126-Q128 PolarHBondContact O-N 3.38Å; A126-Q128 VanDerWaalsContact O-N 3.08Å; A126-H129 PolarHBondContact O-N 3.37Å; A126-I130 HydrophobicContact CB-CD1 3.87Å; A126-I130 HydrophobicContact CB-CG1 4.22Å; A126-I130 PolarHBondContact O-N 2.75Å
127E68.8Low86.7Confident76 Ų7639 Ų3936%0.35518%0.183SC..THydrogen-bonded Turntrans-58.7-23.4-176.164.9-179.4166.600114K118 V166K118-E127 IonicContact NZ-OE2 2.93Å; K118-E127 PolarHBondContact NZ-OE2 3.41Å; K118-E127 VanDerWaalsContact NZ-OE2 3.08Å; E127-V166 HydrophobicContact CB-CG1 4.41Å; E127-V166 HydrophobicContact CB-CG2 4.49Å
128Q72.4Confident86.5Confident163 Ų16339 Ų3976%0.76218%0.183SC*.THydrogen-bonded Turntrans-79.9-15.9177.2-62.7-171.2-4.100113.7A126A126-Q128 PolarHBondContact O-N 3.38Å; A126-Q128 VanDerWaalsContact O-N 3.08Å
129H83.2Confident86.1Confident150 Ų15037.4 Ų37.469%0.69418%0.177SC*.THydrogen-bonded Turntrans-124.6-18.6-172-58.2-46000113.7A126A126-H129 PolarHBondContact O-N 3.37Å
130I90.1Very high85.5Confident7 Ų738.5 Ų38.54%0.03618%0.182CC..  trans-119.9121.9-178.3-58.8-174.7000108.6L101 P103 V105 L121 A126L101-I130 HydrophobicContact CB-CD1 3.93Å; L101-I130 HydrophobicContact CD1-CD1 3.48Å; L101-I130 VanDerWaalsContact CD1-CD1 3.48Å; L101-I130 HydrophobicContact CG-CD1 4.39Å; P103-I130 WeakPolarHBondContact O-CA 3.44Å; V105-I130 HydrophobicContact CB-CG2 4.37Å; V105-I130 HydrophobicContact CG1-CG2 3.67Å; V105-I130 HydrophobicContact CG2-CG2 4.06Å; L121-I130 HydrophobicContact CD1-CG2 4.29Å; L121-I130 HydrophobicContact CD2-CB 4.45Å; L121-I130 HydrophobicContact CD2-CG2 4.14Å; A126-I130 HydrophobicContact CB-CD1 3.87Å; A126-I130 HydrophobicContact CB-CG1 4.22Å; A126-I130 PolarHBondContact O-N 2.75Å
131K90.7Very high84.6Confident83 Ų8339 Ų3936%0.36118%0.184SC..EExtended strand (participates in β ladder)trans-94.7151.1174.1-63.2-168.6-180-176.50111.9P103 F104 V105 V166 D168P103-K131 PolarHBondContact O-N 2.84Å; F104-K131 WeakPolarHBondContact CA-O 3.49Å; F104-K131 HydrophobicContact CD1-CB 4.03Å; F104-K131 HydrophobicContact CE1-CB 4.27Å; V105-K131 PolarHBondContact N-O 3.37Å; K131-V166 CarbonylContact C-O 3.57Å; K131-V166 VanDerWaalsContact CA-O 3.27Å; K131-V166 WeakPolarHBondContact CA-O 3.49Å; K131-D168 HydrophobicContact CB-CB 3.91Å; K131-D168 HydrophobicContact CD-CB 4.07Å
132I91.4Very high83.3Confident0 Ų042 Ų420%020%0.196CC..EExtended strand (participates in β ladder)trans-91.2118.6175.4-59.2158.9000109V105 V117 K118 L121 V166 V167 D168V105-I132 HydrophobicContact CG2-CG1 4.04Å; V105-I132 CarbonylContact O-C 3.59Å; V117-I132 HydrophobicContact CG1-CD1 3.7Å; V117-I132 HydrophobicContact CG1-CG1 3.93Å; V117-I132 HydrophobicContact CG1-CG2 3.83Å; V117-I132 HydrophobicContact CG2-CG1 4.39Å; K118-I132 HydrophobicContact CB-CD1 4.09Å; L121-I132 HydrophobicContact CD1-CD1 4.19Å; L121-I132 HydrophobicContact CD1-CG1 3.76Å; I132-V166 HydrophobicContact CD1-CB 4.29Å; I132-V166 HydrophobicContact CD1-CG1 3.6Å; I132-V166 HydrophobicContact CG1-CG1 4.02Å; I132-V166 PolarHBondContact N-O 3.44Å; I132-V167 CarbonylContact O-C 3.56Å; I132-V167 WeakPolarHBondContact O-CA 3.41Å; I132-D168 PolarHBondContact O-N 2.71Å
133R92.3Very high81.5Confident45 Ų4544.7 Ų44.717%0.1721%0.214CC..EExtended strand (participates in β ladder)trans-91.9117.8170.2-71.8-178.2165.8-176.9-3.1109.5F104 V105 Y106 S107 E135 D168 Y171F104-R133 HydrophobicContact CB-CG 4.1Å; F104-R133 HydrophobicContact CD1-CG 4.06Å; F104-R133 VanDerWaalsContact CD1-NE 3.32Å; F104-R133 VanDerWaalsContact CE2-CZ 3.49Å; F104-R133 HydrophobicContact CG-CG 4.25Å; F104-R133 VanDerWaalsContact CG-NE 3.27Å; V105-R133 PolarHBondContact O-N 2.87Å; Y106-R133 VanDerWaalsContact CA-O 3.28Å; Y106-R133 WeakPolarHBondContact CA-O 3.5Å; Y106-R133 HydrophobicContact CD1-CB 3.66Å; Y106-R133 HydrophobicContact CE1-CB 3.66Å; Y106-R133 HydrophobicContact CE1-CG 4.29Å; Y106-R133 HydrophobicContact CG-CB 4.28Å; Y106-R133 WeakPolarHBondContact OH-CD 3.05Å; Y106-R133 PolarHBondContact OH-NH1 3.12Å; Y106-R133 VanDerWaalsContact OH-NH1 3.09Å; S107-R133 PolarHBondContact N-O 3Å; R133-E135 PolarHBondContact O-N 3Å; R133-D168 HydrophobicContact CG-CB 3.85Å; R133-D168 IonicContact CZ-OD2 3.49Å; R133-D168 IonicContact NE-OD2 3.23Å; R133-D168 PolarHBondContact NE-OD2 3.45Å; R133-D168 IonicContact NH2-OD2 3.43Å; R133-D168 PolarHBondContact NH2-OD2 3.24Å; R133-Y171 HydrophobicContact CB-CD1 3.75Å; R133-Y171 HydrophobicContact CB-CD2 4.2Å; R133-Y171 HydrophobicContact CB-CE1 4.01Å; R133-Y171 HydrophobicContact CB-CE2 4.43Å; R133-Y171 HydrophobicContact CB-CG 3.84Å; R133-Y171 HydrophobicContact CG-CD1 4.13Å; R133-Y171 HydrophobicContact CG-CD2 3.84Å; R133-Y171 HydrophobicContact CG-CE2 4.41Å; R133-Y171 HydrophobicContact CG-CG 3.68Å
134I88.7Confident79.7Confident11 Ų1146.3 Ų46.36%0.05622%0.219CC..EExtended strand (participates in β ladder)trans-82113.3176.6-63172.4000107.3P109 I114 P136 T155 V167 Y171P109-I134 HydrophobicContact CB-CG2 3.55Å; I114-I134 HydrophobicContact CD1-CD1 3.75Å; I114-I134 HydrophobicContact CD1-CG1 4.22Å; I114-I134 HydrophobicContact CG1-CD1 4.47Å; I114-I134 HydrophobicContact CG1-CG1 4.47Å; I134-P136 WeakPolarHBondContact O-CD 3.3Å; I134-T155 HydrophobicContact CB-CG2 4.39Å; I134-T155 HydrophobicContact CG2-CG2 4.33Å; I134-V167 HydrophobicContact CD1-CG1 3.67Å; I134-V167 HydrophobicContact CD1-CG2 4.27Å; I134-V167 HydrophobicContact CG1-CG1 4.07Å; I134-Y171 WeakPolarHBondContact O-CD1 3.21Å; I134-Y171 WeakPolarHBondContact O-CE1 3.21Å
135E90.6Very high78Confident0 Ų048.8 Ų48.80%023%0.231CC..  trans-106.8104.4177.7176.253.9-128.100108.4Y106 S107 R133 A137 F138 Y171 V174 V175 S196 I200Y106-E135 HydrophobicContact CD1-CB 4.26Å; S107-E135 PolarHBondContact O-N 3.41Å; R133-E135 PolarHBondContact O-N 3Å; E135-A137 HydrophobicContact CG-CB 3.91Å; E135-A137 PolarHBondContact O-N 3.21Å; E135-A137 VanDerWaalsContact O-N 3.12Å; E135-A137 WeakPolarHBondContact OE1-CB 3.42Å; E135-A137 PolarHBondContact OE1-N 3.46Å; E135-F138 HydrophobicContact CB-CD2 3.62Å; E135-F138 HydrophobicContact CB-CE2 3.68Å; E135-F138 HydrophobicContact CB-CG 4.35Å; E135-F138 HydrophobicContact CB-CZ 4.44Å; E135-F138 HydrophobicContact CG-CD1 4.47Å; E135-F138 HydrophobicContact CG-CD2 3.83Å; E135-F138 HydrophobicContact CG-CE1 4.33Å; E135-F138 HydrophobicContact CG-CE2 3.7Å; E135-F138 HydrophobicContact CG-CG 4.21Å; E135-F138 HydrophobicContact CG-CZ 3.97Å; E135-F138 PolarHBondContact O-N 3.05Å; E135-Y171 HydrophobicContact CB-CE1 4.44Å; E135-Y171 PolarHBondContact OE2-OH 3.49Å; E135-V174 PolarHBondContact OE2-N 2.94Å; E135-V175 PolarHBondContact OE1-N 3.38Å; E135-S196 VanDerWaalsContact CD-OG 3.23Å; E135-S196 VanDerWaalsContact CG-OG 3.23Å; E135-S196 WeakPolarHBondContact CG-OG 3.49Å; E135-S196 PolarHBondContact OE1-OG 2.77Å; E135-I200 HydrophobicContact CB-CD1 4.44Å; E135-I200 HydrophobicContact CG-CD1 3.98Å
136P86.4Confident75.9Confident2 Ų248.5 Ų48.51%0.01324%0.235CC..G310 helixtrans-44.4-44.2172.9-28.636.3000111.1I134 F138 A139 P173 V177 W180I134-P136 WeakPolarHBondContact O-CD 3.3Å; P136-F138 PolarHBondContact O-N 3.41Å; P136-A139 VanDerWaalsContact O-CB 3.3Å; P136-A139 WeakPolarHBondContact O-CB 3.18Å; P136-A139 PolarHBondContact O-N 3.48Å; P136-P173 HydrophobicContact CG-CB 3.95Å; P136-P173 HydrophobicContact CG-CG 3.85Å; P136-V177 HydrophobicContact CB-CG2 3.95Å; P136-V177 HydrophobicContact CG-CG2 3.81Å; P136-W180 VanDerWaalsContact CA-CZ2 3.47Å; P136-W180 HydrophobicContact CB-CH2 3.2Å; P136-W180 HydrophobicContact CB-CZ2 3.07Å; P136-W180 HydrophobicContact CB-CZ3 4.38Å; P136-W180 WeakPolarHBondContact O-CH2 3.46Å; P136-W180 WeakPolarHBondContact O-CZ2 3.45Å
137A88Confident74.1Confident0 Ų052 Ų520%026%0.255CS..G310 helixtrans-55-15.7-174.800000113.8E135 V175 R192 Q193 S196E135-A137 HydrophobicContact CG-CB 3.91Å; E135-A137 PolarHBondContact O-N 3.21Å; E135-A137 VanDerWaalsContact O-N 3.12Å; E135-A137 WeakPolarHBondContact OE1-CB 3.42Å; E135-A137 PolarHBondContact OE1-N 3.46Å; A137-V175 HydrophobicContact CB-CB 4Å; A137-V175 HydrophobicContact CB-CG2 3.72Å; A137-R192 PolarHBondContact O-NH1 2.96Å; A137-Q193 PolarHBondContact O-NE2 3.24Å; A137-Q193 PolarHBondContact O-OE1 2.95Å; A137-Q193 VanDerWaalsContact O-OE1 3.1Å; A137-S196 WeakPolarHBondContact CB-OG 3.49Å
138F90.4Very high72.5Confident0 Ų053 Ų530%027%0.271CS..G310 helixtrans-91.58.4174.9-54.6-30.2000115.2S108 E135 P136 V197 I200 I211 T213 N217 I221S108-F138 WeakPolarHBondContact CB-O 3.46Å; S108-F138 PolarHBondContact OG-O 2.94Å; E135-F138 HydrophobicContact CB-CD2 3.62Å; E135-F138 HydrophobicContact CB-CE2 3.68Å; E135-F138 HydrophobicContact CB-CG 4.35Å; E135-F138 HydrophobicContact CB-CZ 4.44Å; E135-F138 HydrophobicContact CG-CD1 4.47Å; E135-F138 HydrophobicContact CG-CD2 3.83Å; E135-F138 HydrophobicContact CG-CE1 4.33Å; E135-F138 HydrophobicContact CG-CE2 3.7Å; E135-F138 HydrophobicContact CG-CG 4.21Å; E135-F138 HydrophobicContact CG-CZ 3.97Å; E135-F138 PolarHBondContact O-N 3.05Å; P136-F138 PolarHBondContact O-N 3.41Å; F138-V197 HydrophobicContact CE1-CG2 3.53Å; F138-V197 HydrophobicContact CZ-CG2 3.81Å; F138-I200 HydrophobicContact CE2-CD1 4.05Å; F138-I200 HydrophobicContact CZ-CD1 3.78Å; F138-I211 HydrophobicContact CD2-CG2 3.62Å; F138-I211 HydrophobicContact CE2-CD1 4.17Å; F138-I211 HydrophobicContact CE2-CG1 4.35Å; F138-I211 HydrophobicContact CE2-CG2 3.66Å; F138-I211 HydrophobicContact CG-CG2 4.16Å; F138-I211 HydrophobicContact CZ-CD1 3.97Å; F138-I211 HydrophobicContact CZ-CG2 4.25Å; F138-T213 PolarHBondContact O-OG1 3.47Å; F138-N217 PolarHBondContact O-ND2 2.95Å; F138-N217 VanDerWaalsContact O-ND2 3.14Å; F138-I221 HydrophobicContact CD1-CD1 4.37Å; F138-I221 HydrophobicContact CE1-CD1 4.37Å
139A83.8Confident71Confident4 Ų447 Ų473%0.03325%0.253CS..SBendtrans-65.7149168.500000111P109 P136 Y153 W180 R192 N217P109-A139 HydrophobicContact CG-CB 3.9Å; P136-A139 VanDerWaalsContact O-CB 3.3Å; P136-A139 WeakPolarHBondContact O-CB 3.18Å; P136-A139 PolarHBondContact O-N 3.48Å; A139-Y153 HydrophobicContact CB-CE2 4.19Å; A139-W180 HydrophobicContact CB-CH2 3.64Å; A139-W180 HydrophobicContact CB-CZ3 3.79Å; A139-R192 PolarHBondContact O-NH1 3.49Å; A139-R192 PolarHBondContact O-NH2 3.3Å; A139-N217 PolarHBondContact O-ND2 2.96Å
140N79Confident69.2Low28 Ų2843 Ų4315%0.1523%0.234CC..PPolyproline II helixtrans-63.1164.4-176.1-156.72000112.8R192 H214 N217N140-R192 PolarHBondContact O-NH2 2.95Å; N140-R192 VanDerWaalsContact O-NH2 3.11Å; N140-H214 HydrophobicContact CB-CB 4.5Å; N140-N217 WeakPolarHBondContact CA-OD1 3.24Å
141F73.7Confident67.2Low10 Ų1043.8 Ų43.84%0.04424%0.24CC..PPolyproline II helixtrans-69.1128.3174.8-175.3-118.5000110.5T143 H144 E184 V186 F189 F235F141-T143 VanDerWaalsContact C-N 3.27Å; F141-T143 HydrophobicContact CD1-CG2 4.09Å; F141-T143 WeakPolarHBondContact CD1-OG1 3.34Å; F141-T143 HydrophobicContact CE1-CG2 3.48Å; F141-T143 VanDerWaalsContact CE1-CG2 3.48Å; F141-T143 WeakPolarHBondContact CE1-OG1 3.33Å; F141-T143 HydrophobicContact CZ-CG2 4.05Å; F141-T143 PolarHBondContact O-N 3.15Å; F141-T143 VanDerWaalsContact O-N 3.11Å; F141-H144 WeakPolarHBondContact O-CB 3.31Å; F141-H144 PolarHBondContact O-N 3.14Å; F141-E184 WeakPolarHBondContact CA-OE1 3.35Å; F141-E184 HydrophobicContact CD2-CG 3.94Å; F141-E184 WeakPolarHBondContact CD2-OE1 3.4Å; F141-E184 HydrophobicContact CE2-CG 3.78Å; F141-E184 VanDerWaalsContact CE2-O 3.3Å; F141-E184 WeakPolarHBondContact CE2-O 3.3Å; F141-E184 WeakPolarHBondContact CZ-O 2.95Å; F141-V186 HydrophobicContact CE1-CG2 4.2Å; F141-V186 HydrophobicContact CE2-CG2 4.44Å; F141-V186 HydrophobicContact CZ-CG2 3.78Å; F141-F189 HydrophobicContact CB-CD1 4.27Å; F141-F189 HydrophobicContact CB-CD2 3.89Å; F141-F189 HydrophobicContact CB-CE1 4.22Å; F141-F189 HydrophobicContact CB-CE2 3.84Å; F141-F189 HydrophobicContact CB-CG 4.13Å; F141-F189 HydrophobicContact CB-CZ 4.01Å; F141-F189 HydrophobicContact CD2-CB 3.47Å; F141-F189 VanDerWaalsContact CD2-CB 3.47Å; F141-F189 HydrophobicContact CD2-CD1 4.12Å; F141-F189 AromaticContact CD2-CD2 3.75Å; F141-F189 HydrophobicContact CD2-CD2 3.75Å; F141-F189 AromaticContact CD2-CG 3.51Å; F141-F189 HydrophobicContact CD2-CG 3.51Å; F141-F189 HydrophobicContact CE2-CB 3.76Å; F141-F189 HydrophobicContact CE2-CG 4.28Å; F141-F189 HydrophobicContact CG-CD1 4.44Å; F141-F189 HydrophobicContact CG-CD2 4.3Å; F141-F189 HydrophobicContact CG-CG 4.18Å; F141-F235 HydrophobicContact CB-CE1 4.21Å; F141-F235 HydrophobicContact CB-CZ 4Å; F141-F235 HydrophobicContact CD1-CD1 4.43Å; F141-F235 AromaticContact CD1-CE1 3.42Å; F141-F235 HydrophobicContact CD1-CE1 3.42Å; F141-F235 VanDerWaalsContact CD1-CE1 3.42Å; F141-F235 HydrophobicContact CD1-CZ 4.1Å; F141-F235 HydrophobicContact CD2-CE1 4.46Å; F141-F235 HydrophobicContact CE1-CD1 4.37Å; F141-F235 AromaticContact CE1-CE1 3.75Å; F141-F235 HydrophobicContact CE1-CE1 3.75Å; F141-F235 AromaticContact CG-CE1 3.78Å; F141-F235 HydrophobicContact CG-CE1 3.78Å; F141-F235 HydrophobicContact CG-CZ 4.04Å; F141-F235 HydrophobicContact CZ-CE1 4.42Å
142R61.8Low64.9Low63 Ų6341.4 Ų41.424%0.23824%0.235CC..G310 helixtrans-59.6-26.3-168.1-77.5-170-178.3-145.417.1115.8H144 H145 F150 S181 A182 E184R142-H144 PolarHBondContact O-N 3.47Å; R142-H145 PolarHBondContact O-N 3.38Å; R142-F150 VanDerWaalsContact NH2-CD2 3.27Å; R142-S181 PolarHBondContact NE-O 3.42Å; R142-S181 PolarHBondContact NH2-O 2.92Å; R142-A182 VanDerWaalsContact CD-O 3.29Å; R142-A182 WeakPolarHBondContact CD-O 2.8Å; R142-A182 VanDerWaalsContact NH1-CA 3.31Å; R142-E184 HydrophobicContact CB-CG 4.42Å; R142-E184 HydrophobicContact CG-CG 4.47Å; R142-E184 PolarHBondContact N-OE1 3.46Å
143T52Low63Low102 Ų10242 Ų4263%0.62624%0.237SC*.G310 helixtrans-68.2-0.6176.571.60000113.7F141F141-T143 VanDerWaalsContact C-N 3.27Å; F141-T143 HydrophobicContact CD1-CG2 4.09Å; F141-T143 WeakPolarHBondContact CD1-OG1 3.34Å; F141-T143 HydrophobicContact CE1-CG2 3.48Å; F141-T143 VanDerWaalsContact CE1-CG2 3.48Å; F141-T143 WeakPolarHBondContact CE1-OG1 3.33Å; F141-T143 HydrophobicContact CZ-CG2 4.05Å; F141-T143 PolarHBondContact O-N 3.15Å; F141-T143 VanDerWaalsContact O-N 3.11Å
144H49.9Very low60.5Low57 Ų5741.5 Ų41.526%0.26424%0.241SC..G310 helixtrans-96.5-5.1169.6-75.9-58.1000114.3F141 R142 T237F141-H144 WeakPolarHBondContact O-CB 3.31Å; F141-H144 PolarHBondContact O-N 3.14Å; R142-H144 PolarHBondContact O-N 3.47Å; H144-T237 VanDerWaalsContact CE1-CG2 3.49Å; H144-T237 WeakPolarHBondContact CE1-CG2 3.5Å
145H45.7Very low58.4Low59 Ų5944.7 Ų44.727%0.27326%0.261SS..  trans-114.5107.5174.2-70.6-80.2000108.3R142 V147R142-H145 PolarHBondContact O-N 3.38Å; H145-V147 HydrophobicContact CB-CG2 4.23Å; H145-V147 PolarHBondContact O-N 3.07Å
146D38.7Very low55.7Low155 Ų15548.7 Ų48.783%0.82929%0.289SS*.  trans-74.334.3172.9-145.14000111.4
147V38.7Very low53.7Low76 Ų7653 Ų5346%0.46131%0.309SS..  trans-122.1110.5-169.5-153.20000107.9H145 G149H145-V147 HydrophobicContact CB-CG2 4.23Å; H145-V147 PolarHBondContact O-N 3.07Å; V147-G149 PolarHBondContact O-N 3.29Å
148S34.6Very low51.8Low99 Ų9953.6 Ų53.669%0.69231%0.312SS*.SBendtrans-67.872.3168.561.30000109.7Y510S148-Y510 PolarHBondContact OG-OH 3.2Å
149G41.2Very low49.7Very low37 Ų3754.4 Ų54.438%0.38132%0.318SS..SBendtrans175.7132.8-178.900000110.1V147 P151V147-G149 PolarHBondContact O-N 3.29Å; G149-P151 WeakPolarHBondContact O-CD 3.49Å; G149-P151 VanDerWaalsContact O-N 3.15Å
150F45.2Very low48.1Very low64 Ų6454.7 Ų54.728%0.28132%0.32SS..  trans-52.1122158.7-135.1-98.7000105.6R142 A152 Y153 V177 W180R142-F150 VanDerWaalsContact NH2-CD2 3.27Å; F150-A152 PolarHBondContact O-N 2.95Å; F150-A152 VanDerWaalsContact O-N 3.15Å; F150-Y153 AromaticContact CD1-CD2 3.59Å; F150-Y153 HydrophobicContact CD1-CD2 3.59Å; F150-Y153 HydrophobicContact CD1-CE2 4.47Å; F150-Y153 HydrophobicContact CD1-CG 4.23Å; F150-Y153 AromaticContact CE1-CD2 3.44Å; F150-Y153 HydrophobicContact CE1-CD2 3.44Å; F150-Y153 VanDerWaalsContact CE1-CD2 3.44Å; F150-Y153 HydrophobicContact CE1-CE2 4.42Å; F150-Y153 HydrophobicContact CE1-CG 4.16Å; F150-Y153 HydrophobicContact CZ-CD2 4.36Å; F150-V177 HydrophobicContact CD1-CG1 3.79Å; F150-V177 HydrophobicContact CD2-CG1 4.5Å; F150-V177 HydrophobicContact CE1-CB 3.72Å; F150-V177 HydrophobicContact CE1-CG1 3.09Å; F150-V177 HydrophobicContact CE1-CG2 3.55Å; F150-V177 HydrophobicContact CE2-CG1 3.91Å; F150-V177 WeakPolarHBondContact CE2-O 3.43Å; F150-V177 HydrophobicContact CG-CG1 4.46Å; F150-V177 HydrophobicContact CZ-CB 3.65Å; F150-V177 HydrophobicContact CZ-CG1 3.2Å; F150-V177 HydrophobicContact CZ-CG2 3.8Å; F150-V177 WeakPolarHBondContact CZ-O 3.47Å; F150-W180 HydrophobicContact CE1-CE3 4.17Å; F150-W180 AromaticContact CE1-CZ3 3.94Å; F150-W180 HydrophobicContact CE1-CZ3 3.94Å; F150-W180 HydrophobicContact CE2-CB 4.26Å; F150-W180 HydrophobicContact CE2-CD2 4.24Å; F150-W180 AromaticContact CE2-CE3 3.46Å; F150-W180 HydrophobicContact CE2-CE3 3.46Å; F150-W180 VanDerWaalsContact CE2-CE3 3.46Å; F150-W180 HydrophobicContact CE2-CZ3 4.05Å; F150-W180 AromaticContact CZ-CD2 3.94Å; F150-W180 HydrophobicContact CZ-CD2 3.94Å; F150-W180 AromaticContact CZ-CE3 3.12Å; F150-W180 HydrophobicContact CZ-CE3 3.12Å; F150-W180 HydrophobicContact CZ-CH2 4.26Å; F150-W180 AromaticContact CZ-CZ3 3.31Å; F150-W180 HydrophobicContact CZ-CZ3 3.31Å
151P48Very low46.5Very low25 Ų2560.6 Ų60.616%0.16235%0.351CS..  trans-51.7131.4159.2-18.332.6000104G149 Y153G149-P151 WeakPolarHBondContact O-CD 3.49Å; G149-P151 VanDerWaalsContact O-N 3.15Å; P151-Y153 HydrophobicContact CB-CD1 4.05Å; P151-Y153 HydrophobicContact CB-CD2 4.3Å; P151-Y153 HydrophobicContact CB-CE1 3.56Å; P151-Y153 HydrophobicContact CB-CE2 3.83Å; P151-Y153 HydrophobicContact CB-CG 4.43Å; P151-Y153 VanDerWaalsContact CB-CZ 3.45Å; P151-Y153 HydrophobicContact CG-CD2 4.48Å; P151-Y153 HydrophobicContact CG-CE1 4.11Å; P151-Y153 HydrophobicContact CG-CE2 3.65Å; P151-Y153 VanDerWaalsContact CG-CZ 3.44Å; P151-Y153 WeakPolarHBondContact CG-OH 3.25Å; P151-Y153 VanDerWaalsContact O-CD2 3.23Å; P151-Y153 WeakPolarHBondContact O-CD2 3.33Å; P151-Y153 PolarHBondContact O-N 3.01Å
152A43.2Very low45.7Very low32 Ų3263.4 Ų63.426%0.26437%0.372SS..  trans-65.964.5-164.200000112.2F150 S154 H158F150-A152 PolarHBondContact O-N 2.95Å; F150-A152 VanDerWaalsContact O-N 3.15Å; A152-S154 PolarHBondContact O-N 3.16Å; A152-H158 PolarHBondContact O-CE1 3.17Å; A152-H158 PolarHBondContact O-ND1 3.49Å
153Y51.8Low46Very low12 Ų1260.8 Ų60.85%0.04736%0.362CS..  trans-73.739.3-178.5-52.9-51.7000109.8P109 C110 A139 F150 P151 T155 H158 W180P109-Y153 VanDerWaalsContact C-CE1 3.45Å; P109-Y153 HydrophobicContact CB-CD1 3.34Å; P109-Y153 HydrophobicContact CB-CD2 4.27Å; P109-Y153 HydrophobicContact CB-CE1 3.81Å; P109-Y153 HydrophobicContact CB-CG 3.58Å; P109-Y153 HydrophobicContact CG-CD1 3.58Å; P109-Y153 HydrophobicContact CG-CD2 3.79Å; P109-Y153 HydrophobicContact CG-CE1 3.65Å; P109-Y153 HydrophobicContact CG-CE2 3.9Å; P109-Y153 HydrophobicContact CG-CG 3.63Å; P109-Y153 WeakPolarHBondContact O-CD1 3.42Å; P109-Y153 WeakPolarHBondContact O-CE1 3.42Å; C110-Y153 PolarHBondContact SG-OH 3.23Å; A139-Y153 HydrophobicContact CB-CE2 4.19Å; F150-Y153 AromaticContact CD1-CD2 3.59Å; F150-Y153 HydrophobicContact CD1-CD2 3.59Å; F150-Y153 HydrophobicContact CD1-CE2 4.47Å; F150-Y153 HydrophobicContact CD1-CG 4.23Å; F150-Y153 AromaticContact CE1-CD2 3.44Å; F150-Y153 HydrophobicContact CE1-CD2 3.44Å; F150-Y153 VanDerWaalsContact CE1-CD2 3.44Å; F150-Y153 HydrophobicContact CE1-CE2 4.42Å; F150-Y153 HydrophobicContact CE1-CG 4.16Å; F150-Y153 HydrophobicContact CZ-CD2 4.36Å; P151-Y153 HydrophobicContact CB-CD1 4.05Å; P151-Y153 HydrophobicContact CB-CD2 4.3Å; P151-Y153 HydrophobicContact CB-CE1 3.56Å; P151-Y153 HydrophobicContact CB-CE2 3.83Å; P151-Y153 HydrophobicContact CB-CG 4.43Å; P151-Y153 VanDerWaalsContact CB-CZ 3.45Å; P151-Y153 HydrophobicContact CG-CD2 4.48Å; P151-Y153 HydrophobicContact CG-CE1 4.11Å; P151-Y153 HydrophobicContact CG-CE2 3.65Å; P151-Y153 VanDerWaalsContact CG-CZ 3.44Å; P151-Y153 WeakPolarHBondContact CG-OH 3.25Å; P151-Y153 VanDerWaalsContact O-CD2 3.23Å; P151-Y153 WeakPolarHBondContact O-CD2 3.33Å; P151-Y153 PolarHBondContact O-N 3.01Å; Y153-T155 PolarHBondContact O-N 3.5Å; Y153-T155 VanDerWaalsContact O-N 3.12Å; Y153-H158 AromaticContact CD1-CE1 3.79Å; Y153-W180 HydrophobicContact CD2-CZ3 4.37Å; Y153-W180 HydrophobicContact CE2-CZ3 4.49Å
154S40Very low46.6Very low35 Ų3561.9 Ų61.925%0.24536%0.358CS..  trans-63.2107.3154.61600000105.8A152 S156 Q157 H158A152-S154 PolarHBondContact O-N 3.16Å; S154-S156 PolarHBondContact O-N 3.37Å; S154-S156 PolarHBondContact OG-N 3.46Å; S154-S156 PolarHBondContact OG-OG 3.43Å; S154-Q157 PolarHBondContact O-N 3.44Å; S154-Q157 WeakPolarHBondContact OG-CB 3.29Å; S154-Q157 VanDerWaalsContact OG-CG 3.31Å; S154-Q157 WeakPolarHBondContact OG-CG 3.38Å; S154-Q157 PolarHBondContact OG-N 3.39Å; S154-H158 PolarHBondContact O-N 2.93Å
155T43Very low47.4Very low79 Ų7964.6 Ų64.649%0.48538%0.379SS..THydrogen-bonded Turntrans-52-10.4170.744.50000112.8I134 Y153I134-T155 HydrophobicContact CB-CG2 4.39Å; I134-T155 HydrophobicContact CG2-CG2 4.33Å; Y153-T155 PolarHBondContact O-N 3.5Å; Y153-T155 VanDerWaalsContact O-N 3.12Å
156S35.5Very low49.1Very low84 Ų8461.9 Ų61.959%0.58737%0.367SS*.THydrogen-bonded Turntrans-100.3-14.8173.5740000115.6S154S154-S156 PolarHBondContact O-N 3.37Å; S154-S156 PolarHBondContact OG-N 3.46Å; S154-S156 PolarHBondContact OG-OG 3.43Å
157Q44.3Very low51.3Low91 Ų9155.1 Ų55.143%0.42533%0.331SS..THydrogen-bonded Turntrans-105.4-29.4-175.4-74.7172.7-2000113.8K63 S154 A159K63-Q157 HydrophobicContact CD-CG 4.48Å; S154-Q157 PolarHBondContact O-N 3.44Å; S154-Q157 WeakPolarHBondContact OG-CB 3.29Å; S154-Q157 VanDerWaalsContact OG-CG 3.31Å; S154-Q157 WeakPolarHBondContact OG-CG 3.38Å; S154-Q157 PolarHBondContact OG-N 3.39Å; Q157-A159 VanDerWaalsContact C-N 3.33Å
158H47.9Very low53.6Low13 Ų1352.1 Ų52.16%0.0631%0.312CS..SBendtrans-79.2-11.7176.3-76.3128.8000114.9R62 D72 A152 Y153 S154 T160R62-H158 PolarHBondContact NH1-NE2 2.92Å; R62-H158 VanDerWaalsContact NH1-NE2 3.1Å; D72-H158 IonicContact OD2-CD2 3.44Å; D72-H158 PolarHBondContact OD2-CD2 3.32Å; D72-H158 IonicContact OD2-CE1 3.48Å; D72-H158 IonicContact OD2-NE2 3.48Å; D72-H158 PolarHBondContact OD2-NE2 2.97Å; A152-H158 PolarHBondContact O-CE1 3.17Å; A152-H158 PolarHBondContact O-ND1 3.49Å; Y153-H158 AromaticContact CD1-CE1 3.79Å; S154-H158 PolarHBondContact O-N 2.93Å; H158-T160 PolarHBondContact O-N 2.98Å
159A45.9Very low55.8Low17 Ų1752 Ų5214%0.1431%0.312CS..  trans-76.777.9170.100000108.8Q157 K164Q157-A159 VanDerWaalsContact C-N 3.33Å; A159-K164 HydrophobicContact CB-CG 3.59Å; A159-K164 VanDerWaalsContact O-CE 3.3Å; A159-K164 WeakPolarHBondContact O-CE 3.34Å
160T49.1Very low57.8Low11 Ų1156.4 Ų56.47%0.06733%0.327CS..  trans-47.4148156.749.40000108.3P60 E61 H158 S162 L163 K164P60-T160 VanDerWaalsContact CB-CB 3.48Å; P60-T160 HydrophobicContact CB-CG2 3.13Å; P60-T160 HydrophobicContact CG-CG2 4.25Å; E61-T160 VanDerWaalsContact O-CG2 3.27Å; E61-T160 WeakPolarHBondContact O-CG2 3.47Å; H158-T160 PolarHBondContact O-N 2.98Å; T160-S162 PolarHBondContact O-N 3.12Å; T160-S162 PolarHBondContact OG1-OG 3.11Å; T160-L163 PolarHBondContact O-N 2.78Å; T160-K164 PolarHBondContact O-N 3.03Å
161L46.9Very low59.8Low152 Ų15254.9 Ų54.980%0.79632%0.319SS*.THydrogen-bonded Turntrans-46.9-30.5-173.4-89102000113.3L163L161-L163 PolarHBondContact O-N 3.42Å
162S55.7Low61.7Low69 Ų6958.9 Ų58.948%0.48334%0.343SS..THydrogen-bonded Turntrans-65-24.5175.953.60000116.6T160T160-S162 PolarHBondContact O-N 3.12Å; T160-S162 PolarHBondContact OG1-OG 3.11Å
163L67.7Low63.8Low7 Ų758.5 Ų58.54%0.03734%0.338CS..THydrogen-bonded Turntrans-105.4-16.6-176.5-65.3178.6000113.5F111 I114 K118 T160 L161 T165 V166 V167F111-L163 HydrophobicContact CD2-CD1 4.3Å; F111-L163 HydrophobicContact CE2-CD1 3.55Å; F111-L163 HydrophobicContact CZ-CD1 4.29Å; I114-L163 HydrophobicContact CG2-CD1 3.8Å; I114-L163 HydrophobicContact CG2-CD2 4.31Å; K118-L163 HydrophobicContact CD-CD2 3.74Å; K118-L163 HydrophobicContact CG-CD2 4.44Å; T160-L163 PolarHBondContact O-N 2.78Å; L161-L163 PolarHBondContact O-N 3.42Å; L163-T165 PolarHBondContact O-N 3.45Å; L163-T165 VanDerWaalsContact O-N 3.09Å; L163-V166 PolarHBondContact O-N 3.13Å; L163-V166 VanDerWaalsContact O-N 3.08Å; L163-V167 HydrophobicContact CB-CG2 4.28Å; L163-V167 WeakPolarHBondContact O-CG2 3.47Å; L163-V167 PolarHBondContact O-N 3.36Å
164K65Low65.5Low125 Ų12558.9 Ų58.954%0.54334%0.341SS..THydrogen-bonded Turntrans-56.7-28.3-176.4-76.2-173.8177.4-178.60114A159 T160A159-K164 HydrophobicContact CB-CG 3.59Å; A159-K164 VanDerWaalsContact O-CE 3.3Å; A159-K164 WeakPolarHBondContact O-CE 3.34Å; T160-K164 PolarHBondContact O-N 3.03Å
165T67.7Low67.5Low114 Ų11457.9 Ų57.970%0.69933%0.333SS*.THydrogen-bonded Turntrans-80-25.1-178.650.80000113.3L163L163-T165 PolarHBondContact O-N 3.45Å; L163-T165 VanDerWaalsContact O-N 3.09Å
166V80.4Confident68.9Low3 Ų358.4 Ų58.42%0.01833%0.329CS..THydrogen-bonded Turntrans-104-26.3-173.3-165.40000111.8L121 E127 K131 I132 L163L121-V166 HydrophobicContact CD1-CG1 4.4Å; E127-V166 HydrophobicContact CB-CG1 4.41Å; E127-V166 HydrophobicContact CB-CG2 4.49Å; K131-V166 CarbonylContact C-O 3.57Å; K131-V166 VanDerWaalsContact CA-O 3.27Å; K131-V166 WeakPolarHBondContact CA-O 3.49Å; I132-V166 HydrophobicContact CD1-CB 4.29Å; I132-V166 HydrophobicContact CD1-CG1 3.6Å; I132-V166 HydrophobicContact CG1-CG1 4.02Å; I132-V166 PolarHBondContact N-O 3.44Å; L163-V166 PolarHBondContact O-N 3.13Å; L163-V166 VanDerWaalsContact O-N 3.08Å
167V85.1Confident70.3Confident12 Ų1256.5 Ų56.57%0.07331%0.314CS..BIsolated β-bridgetrans-79135.4177.2177.40000111I132 I134 L163 S169I132-V167 CarbonylContact O-C 3.56Å; I132-V167 WeakPolarHBondContact O-CA 3.41Å; I134-V167 HydrophobicContact CD1-CG1 3.67Å; I134-V167 HydrophobicContact CD1-CG2 4.27Å; I134-V167 HydrophobicContact CG1-CG1 4.07Å; L163-V167 HydrophobicContact CB-CG2 4.28Å; L163-V167 WeakPolarHBondContact O-CG2 3.47Å; L163-V167 PolarHBondContact O-N 3.36Å; V167-S169 PolarHBondContact O-N 3.11Å; V167-S169 VanDerWaalsContact O-N 3.13Å
168D87.7Confident71.3Confident13 Ų1359.1 Ų59.17%0.0733%0.326CS..  trans-76.393.7175.1-169.112.4000110.7F104 K131 I132 R133 D170 Y171F104-D168 VanDerWaalsContact CE1-OD2 3.25Å; F104-D168 WeakPolarHBondContact CE1-OD2 3.31Å; K131-D168 HydrophobicContact CB-CB 3.91Å; K131-D168 HydrophobicContact CD-CB 4.07Å; I132-D168 PolarHBondContact O-N 2.71Å; R133-D168 HydrophobicContact CG-CB 3.85Å; R133-D168 IonicContact CZ-OD2 3.49Å; R133-D168 IonicContact NE-OD2 3.23Å; R133-D168 PolarHBondContact NE-OD2 3.45Å; R133-D168 IonicContact NH2-OD2 3.43Å; R133-D168 PolarHBondContact NH2-OD2 3.24Å; D168-D170 PolarHBondContact O-N 3.16Å; D168-Y171 WeakPolarHBondContact O-CB 3.4Å; D168-Y171 PolarHBondContact O-N 2.99Å
169S79.6Confident72Confident98 Ų9863.7 Ų63.769%0.68535%0.347SS*.THydrogen-bonded Turntrans-63.8-21.8179.756.10000114.1V167V167-S169 PolarHBondContact O-N 3.11Å; V167-S169 VanDerWaalsContact O-N 3.13Å
170D84.8Confident72.8Confident129 Ų12964.4 Ų64.469%0.6935%0.346SS*.THydrogen-bonded Turntrans-92.5-3.8-175.6-55.1-33.4000112D168 V172D168-D170 PolarHBondContact O-N 3.16Å; D170-V172 PolarHBondContact O-N 3.38Å
171Y87Confident73.4Confident32 Ų3266.4 Ų66.413%0.12536%0.36CS..  trans-68.4127.6178.6178.9-118.6000111.3Y106 R133 I134 E135 D168 P173Y106-Y171 HydrophobicContact CE1-CE1 4.46Å; Y106-Y171 HydrophobicContact CE1-CE2 4.03Å; Y106-Y171 AromaticContact CE1-CZ 3.8Å; R133-Y171 HydrophobicContact CB-CD1 3.75Å; R133-Y171 HydrophobicContact CB-CD2 4.2Å; R133-Y171 HydrophobicContact CB-CE1 4.01Å; R133-Y171 HydrophobicContact CB-CE2 4.43Å; R133-Y171 HydrophobicContact CB-CG 3.84Å; R133-Y171 HydrophobicContact CG-CD1 4.13Å; R133-Y171 HydrophobicContact CG-CD2 3.84Å; R133-Y171 HydrophobicContact CG-CE2 4.41Å; R133-Y171 HydrophobicContact CG-CG 3.68Å; I134-Y171 WeakPolarHBondContact O-CD1 3.21Å; I134-Y171 WeakPolarHBondContact O-CE1 3.21Å; E135-Y171 HydrophobicContact CB-CE1 4.44Å; E135-Y171 PolarHBondContact OE2-OH 3.49Å; D168-Y171 WeakPolarHBondContact O-CB 3.4Å; D168-Y171 PolarHBondContact O-N 2.99Å; Y171-P173 HydrophobicContact CD1-CG 4.45Å; Y171-P173 HydrophobicContact CE1-CB 4.47Å; Y171-P173 HydrophobicContact CE1-CG 4.3Å; Y171-P173 WeakPolarHBondContact O-CD 3.4Å
172V87.4Confident74Confident108 Ų10862.6 Ų62.666%0.65535%0.351SS*.  trans-98.6111.4170.3-178.40000108.1D170D170-V172 PolarHBondContact O-N 3.38Å
173P87.1Confident74.5Confident25 Ų2567.6 Ų67.616%0.16237%0.367CS..  trans-49.2147.3176-36.741.6000115.2P136 Y171 V175P136-P173 HydrophobicContact CG-CB 3.95Å; P136-P173 HydrophobicContact CG-CG 3.85Å; Y171-P173 HydrophobicContact CD1-CG 4.45Å; Y171-P173 HydrophobicContact CE1-CB 4.47Å; Y171-P173 HydrophobicContact CE1-CG 4.3Å; Y171-P173 WeakPolarHBondContact O-CD 3.4Å; P173-V175 WeakPolarHBondContact CB-O 3.38Å
174V88.4Confident74.9Confident19 Ų1968.1 Ų68.112%0.11537%0.369CS..SBendtrans-65.7-47.11711760000110.3E135 K199 I200E135-V174 PolarHBondContact OE2-N 2.94Å; V174-K199 HydrophobicContact CB-CD 4.32Å; V174-K199 HydrophobicContact CG1-CB 4.3Å; V174-K199 HydrophobicContact CG1-CD 3.64Å; V174-K199 HydrophobicContact CG2-CB 4.28Å; V174-K199 HydrophobicContact CG2-CD 3.84Å; V174-K199 HydrophobicContact CG2-CG 4.25Å; V174-I200 HydrophobicContact CG2-CD1 4.29Å; V174-I200 HydrophobicContact CG2-CG1 3.91Å
175V80.7Confident75.6Confident14 Ų1465.7 Ų65.79%0.08537%0.365CS..SBendtrans-110.2123.8176.2-169.10000108.4E135 A137 P173E135-V175 PolarHBondContact OE1-N 3.38Å; A137-V175 HydrophobicContact CB-CB 4Å; A137-V175 HydrophobicContact CB-CG2 3.72Å; P173-V175 WeakPolarHBondContact CB-O 3.38Å
176K73Confident76.1Confident91 Ų9162.5 Ų62.540%0.39635%0.345SS..  trans-83.1145.4-178.9-57.2-179.5-168.6159.30110.3H178 E179K176-H178 VanDerWaalsContact CB-CE1 3.49Å; K176-H178 WeakPolarHBondContact CB-CE1 3.36Å; K176-H178 WeakPolarHBondContact CD-CE1 3.29Å; K176-H178 PolarHBondContact O-N 3.01Å; K176-E179 HydrophobicContact CB-CG 4.06Å; K176-E179 PolarHBondContact N-OE2 3.09Å; K176-E179 WeakPolarHBondContact O-CB 3.37Å; K176-E179 PolarHBondContact O-N 3.3Å
177V65.8Low76.3Confident44 Ų4467.9 Ų67.927%0.26737%0.37SS..G310 helixtrans-49.5-42178.4152.70000113.5P136 F150 E179 W180P136-V177 HydrophobicContact CB-CG2 3.95Å; P136-V177 HydrophobicContact CG-CG2 3.81Å; F150-V177 HydrophobicContact CD1-CG1 3.79Å; F150-V177 HydrophobicContact CD2-CG1 4.5Å; F150-V177 HydrophobicContact CE1-CB 3.72Å; F150-V177 HydrophobicContact CE1-CG1 3.09Å; F150-V177 HydrophobicContact CE1-CG2 3.55Å; F150-V177 HydrophobicContact CE2-CG1 3.91Å; F150-V177 WeakPolarHBondContact CE2-O 3.43Å; F150-V177 HydrophobicContact CG-CG1 4.46Å; F150-V177 HydrophobicContact CZ-CB 3.65Å; F150-V177 HydrophobicContact CZ-CG1 3.2Å; F150-V177 HydrophobicContact CZ-CG2 3.8Å; F150-V177 WeakPolarHBondContact CZ-O 3.47Å; V177-E179 VanDerWaalsContact C-N 3.28Å; V177-E179 PolarHBondContact O-N 2.74Å; V177-W180 PolarHBondContact O-N 3.47Å
178H64.1Low76.3Confident145 Ų14571.8 Ų71.867%0.67139%0.387SS*.G310 helixtrans-77.5-11.6-179.157.8-95.1000114K176 W180K176-H178 VanDerWaalsContact CB-CE1 3.49Å; K176-H178 WeakPolarHBondContact CB-CE1 3.36Å; K176-H178 WeakPolarHBondContact CD-CE1 3.29Å; K176-H178 PolarHBondContact O-N 3.01Å; H178-W180 PolarHBondContact O-N 2.02Å
179E61.8Low76.1Confident110 Ų11071.2 Ų71.251%0.51438%0.384SS..G310 helixtrans-82.3-0.3175.4-64165.7173.800111.3K176 V177K176-E179 HydrophobicContact CB-CG 4.06Å; K176-E179 PolarHBondContact N-OE2 3.09Å; K176-E179 WeakPolarHBondContact O-CB 3.37Å; K176-E179 PolarHBondContact O-N 3.3Å; V177-E179 VanDerWaalsContact C-N 3.28Å; V177-E179 PolarHBondContact O-N 2.74Å
180W64.4Low76.6Confident32 Ų3266.6 Ų66.612%0.12135%0.352CS..  trans-93.1125.1178.4-64.2-3.4000112.8P136 A139 F150 Y153 V177 H178P136-W180 VanDerWaalsContact CA-CZ2 3.47Å; P136-W180 HydrophobicContact CB-CH2 3.2Å; P136-W180 HydrophobicContact CB-CZ2 3.07Å; P136-W180 HydrophobicContact CB-CZ3 4.38Å; P136-W180 WeakPolarHBondContact O-CH2 3.46Å; P136-W180 WeakPolarHBondContact O-CZ2 3.45Å; A139-W180 HydrophobicContact CB-CH2 3.64Å; A139-W180 HydrophobicContact CB-CZ3 3.79Å; F150-W180 HydrophobicContact CE1-CE3 4.17Å; F150-W180 AromaticContact CE1-CZ3 3.94Å; F150-W180 HydrophobicContact CE1-CZ3 3.94Å; F150-W180 HydrophobicContact CE2-CB 4.26Å; F150-W180 HydrophobicContact CE2-CD2 4.24Å; F150-W180 AromaticContact CE2-CE3 3.46Å; F150-W180 HydrophobicContact CE2-CE3 3.46Å; F150-W180 VanDerWaalsContact CE2-CE3 3.46Å; F150-W180 HydrophobicContact CE2-CZ3 4.05Å; F150-W180 AromaticContact CZ-CD2 3.94Å; F150-W180 HydrophobicContact CZ-CD2 3.94Å; F150-W180 AromaticContact CZ-CE3 3.12Å; F150-W180 HydrophobicContact CZ-CE3 3.12Å; F150-W180 HydrophobicContact CZ-CH2 4.26Å; F150-W180 AromaticContact CZ-CZ3 3.31Å; F150-W180 HydrophobicContact CZ-CZ3 3.31Å; Y153-W180 HydrophobicContact CD2-CZ3 4.37Å; Y153-W180 HydrophobicContact CE2-CZ3 4.49Å; V177-W180 PolarHBondContact O-N 3.47Å; H178-W180 PolarHBondContact O-N 2.02Å
181S60.8Low76.8Confident52 Ų5263.8 Ų63.836%0.36434%0.337SS..  trans-69.5151.6166.163.50000110.9R142 E183 E184R142-S181 PolarHBondContact NE-O 3.42Å; R142-S181 PolarHBondContact NH2-O 2.92Å; S181-E183 PolarHBondContact OG-O 3.13Å; S181-E184 PolarHBondContact OG-N 2.9Å
182A59.2Low76.8Confident72 Ų7263.1 Ų63.160%0.59533%0.334SS*.SBendtrans-69-25.3167.700000112.8R142R142-A182 VanDerWaalsContact CD-O 3.29Å; R142-A182 WeakPolarHBondContact CD-O 2.8Å; R142-A182 VanDerWaalsContact NH1-CA 3.31Å
183E67.6Low77Confident174 Ų17458 Ų5881%0.81330%0.303SS*.SBendtrans-110.959.7-176.6-61.3173.9-177.300109.9S181 T185S181-E183 PolarHBondContact OG-O 3.13Å; E183-T185 PolarHBondContact O-N 2.97Å
184E74.5Confident77.3Confident19 Ų1961 Ų619%0.08931%0.313CS..  trans-71.5129.7176.460.5170.1176.100111.1F141 R142 S181 Q188 R192F141-E184 WeakPolarHBondContact CA-OE1 3.35Å; F141-E184 HydrophobicContact CD2-CG 3.94Å; F141-E184 WeakPolarHBondContact CD2-OE1 3.4Å; F141-E184 HydrophobicContact CE2-CG 3.78Å; F141-E184 VanDerWaalsContact CE2-O 3.3Å; F141-E184 WeakPolarHBondContact CE2-O 3.3Å; F141-E184 WeakPolarHBondContact CZ-O 2.95Å; R142-E184 HydrophobicContact CB-CG 4.42Å; R142-E184 HydrophobicContact CG-CG 4.47Å; R142-E184 PolarHBondContact N-OE1 3.46Å; S181-E184 PolarHBondContact OG-N 2.9Å; E184-Q188 HydrophobicContact CB-CB 4.41Å; E184-R192 IonicContact OE1-CZ 3.44Å; E184-R192 IonicContact OE1-NE 3.94Å; E184-R192 IonicContact OE1-NH2 3.81Å; E184-R192 PolarHBondContact OE1-NH2 2.65Å; E184-R192 IonicContact OE2-CZ 3.62Å; E184-R192 IonicContact OE2-NE 3.09Å; E184-R192 PolarHBondContact OE2-NE 3.17Å; E184-R192 IonicContact OE2-NH2 2.86Å; E184-R192 PolarHBondContact OE2-NH2 3.25Å
185T79.9Confident77.5Confident73 Ų7365.8 Ų65.845%0.44834%0.335SS..  trans-71.1158.5168.760.90000110.4E183 E187 Q188 F189E183-T185 PolarHBondContact O-N 2.97Å; T185-E187 PolarHBondContact O-N 3.32Å; T185-Q188 PolarHBondContact O-N 3.49Å; T185-Q188 VanDerWaalsContact O-N 3.13Å; T185-Q188 WeakPolarHBondContact OG1-CB 3.25Å; T185-Q188 VanDerWaalsContact OG1-CG 3.25Å; T185-Q188 WeakPolarHBondContact OG1-CG 3.17Å; T185-Q188 PolarHBondContact OG1-N 2.83Å; T185-Q188 VanDerWaalsContact OG1-N 3.16Å; T185-Q188 PolarHBondContact OG1-OE1 2.81Å; T185-F189 PolarHBondContact O-N 1.99Å
186V79.9Confident78.1Confident47 Ų4765.1 Ų65.129%0.28533%0.331SS..Hα-helixtrans-55.9-37.9173.31790000110.9F141 F189 Y190 F235F141-V186 HydrophobicContact CE1-CG2 4.2Å; F141-V186 HydrophobicContact CE2-CG2 4.44Å; F141-V186 HydrophobicContact CZ-CG2 3.78Å; V186-F189 WeakPolarHBondContact O-CB 3.35Å; V186-F189 PolarHBondContact O-N 3.28Å; V186-Y190 HydrophobicContact CG1-CD2 3.83Å; V186-Y190 HydrophobicContact CG1-CE2 3.68Å; V186-Y190 VanDerWaalsContact O-CD2 3.23Å; V186-Y190 WeakPolarHBondContact O-CD2 3.44Å; V186-Y190 PolarHBondContact O-N 3.14Å; V186-F235 HydrophobicContact CB-CD1 4.32Å; V186-F235 HydrophobicContact CG1-CB 3.72Å; V186-F235 HydrophobicContact CG1-CD1 3.75Å; V186-F235 HydrophobicContact CG1-CD2 4.23Å; V186-F235 HydrophobicContact CG1-CE1 4.42Å; V186-F235 HydrophobicContact CG1-CG 3.62Å; V186-F235 HydrophobicContact CG2-CB 4.41Å; V186-F235 HydrophobicContact CG2-CD1 3.58Å; V186-F235 HydrophobicContact CG2-CE1 4.21Å; V186-F235 HydrophobicContact CG2-CG 4.24Å
187E83Confident79.2Confident117 Ų11760.8 Ų60.855%0.54731%0.312SS..Hα-helixtrans-63.3-46.6176.8177.8172.9-172.700112.1T185 F189 Y190 N191 Q230T185-E187 PolarHBondContact O-N 3.32Å; E187-F189 VanDerWaalsContact C-N 3.31Å; E187-F189 PolarHBondContact O-N 3.09Å; E187-Y190 PolarHBondContact O-N 3.06Å; E187-N191 WeakPolarHBondContact CG-ND2 3.47Å; E187-N191 WeakPolarHBondContact O-CB 3.28Å; E187-N191 PolarHBondContact O-N 3.19Å; E187-N191 PolarHBondContact O-ND2 2.69Å; E187-Q230 VanDerWaalsContact CA-OE1 3.28Å
188Q84.6Confident80.6Confident94 Ų9461.8 Ų61.844%0.43932%0.315SS..Hα-helixtrans-60.2-41.3175.1-74.7164.9-34.900111.6E184 T185 N191 R192E184-Q188 HydrophobicContact CB-CB 4.41Å; T185-Q188 PolarHBondContact O-N 3.49Å; T185-Q188 VanDerWaalsContact O-N 3.13Å; T185-Q188 WeakPolarHBondContact OG1-CB 3.25Å; T185-Q188 VanDerWaalsContact OG1-CG 3.25Å; T185-Q188 WeakPolarHBondContact OG1-CG 3.17Å; T185-Q188 PolarHBondContact OG1-N 2.83Å; T185-Q188 VanDerWaalsContact OG1-N 3.16Å; T185-Q188 PolarHBondContact OG1-OE1 2.81Å; Q188-N191 PolarHBondContact O-N 3.29Å; Q188-R192 WeakPolarHBondContact O-CG 3.41Å; Q188-R192 PolarHBondContact O-N 3.05Å
189F85.5Confident82Confident0 Ų059.7 Ų59.70%030%0.304CS..Hα-helixtrans-57.7-50.1175.6174.7-111.6000112.4F141 T185 V186 E187 R192 Q193 A216 A220 F235F141-F189 HydrophobicContact CB-CD1 4.27Å; F141-F189 HydrophobicContact CB-CD2 3.89Å; F141-F189 HydrophobicContact CB-CE1 4.22Å; F141-F189 HydrophobicContact CB-CE2 3.84Å; F141-F189 HydrophobicContact CB-CG 4.13Å; F141-F189 HydrophobicContact CB-CZ 4.01Å; F141-F189 HydrophobicContact CD2-CB 3.47Å; F141-F189 VanDerWaalsContact CD2-CB 3.47Å; F141-F189 HydrophobicContact CD2-CD1 4.12Å; F141-F189 AromaticContact CD2-CD2 3.75Å; F141-F189 HydrophobicContact CD2-CD2 3.75Å; F141-F189 AromaticContact CD2-CG 3.51Å; F141-F189 HydrophobicContact CD2-CG 3.51Å; F141-F189 HydrophobicContact CE2-CB 3.76Å; F141-F189 HydrophobicContact CE2-CG 4.28Å; F141-F189 HydrophobicContact CG-CD1 4.44Å; F141-F189 HydrophobicContact CG-CD2 4.3Å; F141-F189 HydrophobicContact CG-CG 4.18Å; T185-F189 PolarHBondContact O-N 1.99Å; V186-F189 WeakPolarHBondContact O-CB 3.35Å; V186-F189 PolarHBondContact O-N 3.28Å; E187-F189 VanDerWaalsContact C-N 3.31Å; E187-F189 PolarHBondContact O-N 3.09Å; F189-R192 WeakPolarHBondContact O-CG 3.04Å; F189-Q193 HydrophobicContact CZ-CG 4.39Å; F189-Q193 WeakPolarHBondContact O-CG 2.96Å; F189-Q193 PolarHBondContact O-N 3.45Å; F189-A216 HydrophobicContact CZ-CB 4.37Å; F189-A220 HydrophobicContact CD1-CB 4.12Å; F189-A220 HydrophobicContact CE1-CB 3.57Å; F189-A220 HydrophobicContact CZ-CB 4.28Å; F189-F235 HydrophobicContact CD1-CE2 4.07Å; F189-F235 AromaticContact CD1-CZ 3.79Å; F189-F235 HydrophobicContact CD1-CZ 3.79Å; F189-F235 AromaticContact CE1-CE2 3.84Å; F189-F235 HydrophobicContact CE1-CE2 3.84Å; F189-F235 AromaticContact CE1-CZ 3.68Å; F189-F235 HydrophobicContact CE1-CZ 3.68Å
190Y88.8Confident83.6Confident2 Ų254.5 Ų54.51%0.00828%0.28CS..Hα-helixtrans-64.9-42.4177.9-87.4-114.9000111.8V186 E187 R192 Q193 K194 A220 H223 Q230 F235V186-Y190 HydrophobicContact CG1-CD2 3.83Å; V186-Y190 HydrophobicContact CG1-CE2 3.68Å; V186-Y190 VanDerWaalsContact O-CD2 3.23Å; V186-Y190 WeakPolarHBondContact O-CD2 3.44Å; V186-Y190 PolarHBondContact O-N 3.14Å; E187-Y190 PolarHBondContact O-N 3.06Å; Y190-R192 PolarHBondContact O-N 2.97Å; Y190-Q193 PolarHBondContact O-N 3.27Å; Y190-K194 WeakPolarHBondContact O-CB 3.44Å; Y190-K194 PolarHBondContact O-N 3.18Å; Y190-A220 HydrophobicContact CD1-CB 4.06Å; Y190-A220 HydrophobicContact CD2-CB 4.06Å; Y190-A220 HydrophobicContact CE1-CB 4.07Å; Y190-A220 HydrophobicContact CE2-CB 4.07Å; Y190-A220 HydrophobicContact CG-CB 4.06Å; Y190-H223 HydrophobicContact CD1-CB 4.47Å; Y190-H223 HydrophobicContact CE1-CB 3.74Å; Y190-H223 PolarHBondContact OH-ND1 3.06Å; Y190-Q230 HydrophobicContact CD1-CG 3.98Å; Y190-Q230 HydrophobicContact CE1-CG 4.39Å; Y190-Q230 HydrophobicContact CG-CG 4.17Å; Y190-F235 AromaticContact CE2-CD2 3.52Å; Y190-F235 HydrophobicContact CE2-CD2 3.52Å; Y190-F235 AromaticContact CE2-CE2 3.71Å; Y190-F235 HydrophobicContact CE2-CE2 3.71Å; Y190-F235 HydrophobicContact CE2-CG 4.21Å; Y190-F235 AromaticContact CZ-CD2 3.94Å; Y190-F235 WeakPolarHBondContact OH-CD2 3.29Å
191N88.5Confident85.1Confident70 Ų7053.9 Ų53.937%0.37428%0.278SS..Hα-helixtrans-62.9-43.5-179.4-72.6-19.9000111.6E187 Q188 Q193 K194 E195E187-N191 WeakPolarHBondContact CG-ND2 3.47Å; E187-N191 WeakPolarHBondContact O-CB 3.28Å; E187-N191 PolarHBondContact O-N 3.19Å; E187-N191 PolarHBondContact O-ND2 2.69Å; Q188-N191 PolarHBondContact O-N 3.29Å; N191-Q193 PolarHBondContact O-N 2.97Å; N191-K194 PolarHBondContact O-N 3.3Å; N191-E195 WeakPolarHBondContact O-CB 3.32Å; N191-E195 PolarHBondContact O-N 2.91Å
192R88.6Confident86.6Confident18 Ų1855.3 Ų55.37%0.06829%0.293CS..Hα-helixtrans-64.7-36.8175.969.6170172.6102.6-13.4112.9A137 A139 N140 E184 Q188 F189 Y190 S196A137-R192 PolarHBondContact O-NH1 2.96Å; A139-R192 PolarHBondContact O-NH1 3.49Å; A139-R192 PolarHBondContact O-NH2 3.3Å; N140-R192 PolarHBondContact O-NH2 2.95Å; N140-R192 VanDerWaalsContact O-NH2 3.11Å; E184-R192 IonicContact OE1-CZ 3.44Å; E184-R192 IonicContact OE1-NE 3.94Å; E184-R192 IonicContact OE1-NH2 3.81Å; E184-R192 PolarHBondContact OE1-NH2 2.65Å; E184-R192 IonicContact OE2-CZ 3.62Å; E184-R192 IonicContact OE2-NE 3.09Å; E184-R192 PolarHBondContact OE2-NE 3.17Å; E184-R192 IonicContact OE2-NH2 2.86Å; E184-R192 PolarHBondContact OE2-NH2 3.25Å; Q188-R192 WeakPolarHBondContact O-CG 3.41Å; Q188-R192 PolarHBondContact O-N 3.05Å; F189-R192 WeakPolarHBondContact O-CG 3.04Å; Y190-R192 PolarHBondContact O-N 2.97Å; R192-S196 VanDerWaalsContact O-CB 3.3Å; R192-S196 WeakPolarHBondContact O-CB 3.25Å; R192-S196 PolarHBondContact O-N 2.93Å
193Q91.4Very high88.2Confident0 Ų057.7 Ų57.70%029%0.292CS..Hα-helixtrans-60.9-49.7173.1-62.6-41.3-66.100110.1A137 F189 Y190 N191 V197 N217 A220 I221A137-Q193 PolarHBondContact O-NE2 3.24Å; A137-Q193 PolarHBondContact O-OE1 2.95Å; A137-Q193 VanDerWaalsContact O-OE1 3.1Å; F189-Q193 HydrophobicContact CZ-CG 4.39Å; F189-Q193 WeakPolarHBondContact O-CG 2.96Å; F189-Q193 PolarHBondContact O-N 3.45Å; Y190-Q193 PolarHBondContact O-N 3.27Å; N191-Q193 PolarHBondContact O-N 2.97Å; Q193-V197 WeakPolarHBondContact O-CB 2.85Å; Q193-V197 WeakPolarHBondContact O-CG2 3.46Å; Q193-V197 PolarHBondContact O-N 3.04Å; Q193-N217 VanDerWaalsContact CD-ND2 3.29Å; Q193-N217 PolarHBondContact NE2-ND2 3.49Å; Q193-N217 PolarHBondContact OE1-ND2 3.3Å; Q193-A220 HydrophobicContact CB-CB 4.44Å; Q193-A220 HydrophobicContact CG-CB 3.72Å; Q193-I221 HydrophobicContact CB-CG1 3.93Å; Q193-I221 HydrophobicContact CG-CG1 4.35Å
194K92.6Very high89.4Confident87 Ų8750 Ų5038%0.37826%0.256SS..Hα-helixtrans-62-50.1-175.6-173.5-178.3179.1175.30112.1Y190 N191 L198Y190-K194 WeakPolarHBondContact O-CB 3.44Å; Y190-K194 PolarHBondContact O-N 3.18Å; N191-K194 PolarHBondContact O-N 3.3Å; K194-L198 HydrophobicContact CG-CD1 3.9Å; K194-L198 HydrophobicContact CG-CG 4.49Å; K194-L198 WeakPolarHBondContact O-CB 3.4Å; K194-L198 VanDerWaalsContact O-CG 3.31Å; K194-L198 WeakPolarHBondContact O-CG 3.21Å; K194-L198 PolarHBondContact O-N 3.48Å
195E92.6Very high90.2Very high121 Ų12153.6 Ų53.657%0.56528%0.283SS*.Hα-helixtrans-59.9-49.6-178.9-176.9-179.4169.900111.1N191 L198 K199N191-E195 WeakPolarHBondContact O-CB 3.32Å; N191-E195 PolarHBondContact O-N 2.91Å; E195-L198 PolarHBondContact O-N 2.86Å; E195-K199 WeakPolarHBondContact O-CB 3.39Å; E195-K199 PolarHBondContact O-N 2.67Å
196S94.3Very high90.7Very high0 Ų050.4 Ų50.40%027%0.265CS..Hα-helixtrans-62.5-48.6-179.7-170.30000111.9E135 A137 R192 L198 K199 I200E135-S196 VanDerWaalsContact CD-OG 3.23Å; E135-S196 VanDerWaalsContact CG-OG 3.23Å; E135-S196 WeakPolarHBondContact CG-OG 3.49Å; E135-S196 PolarHBondContact OE1-OG 2.77Å; A137-S196 WeakPolarHBondContact CB-OG 3.49Å; R192-S196 VanDerWaalsContact O-CB 3.3Å; R192-S196 WeakPolarHBondContact O-CB 3.25Å; R192-S196 PolarHBondContact O-N 2.93Å; S196-L198 PolarHBondContact O-N 2.99Å; S196-K199 PolarHBondContact O-N 2.93Å; S196-I200 WeakPolarHBondContact O-CB 3.49Å; S196-I200 WeakPolarHBondContact O-CD1 3.4Å; S196-I200 VanDerWaalsContact O-CG1 3.23Å; S196-I200 WeakPolarHBondContact O-CG1 3.46Å; S196-I200 PolarHBondContact O-N 3.08Å; S196-I200 WeakPolarHBondContact OG-CD1 3.27Å
197V95.5Very high91.2Very high0 Ų053.9 Ų53.90%028%0.276CS..Hα-helixtrans-62.3-43.3178.71720000112.2I5 F138 Q193 F201 I211 I221 L225I5-V197 HydrophobicContact CD1-CG1 3.51Å; F138-V197 HydrophobicContact CE1-CG2 3.53Å; F138-V197 HydrophobicContact CZ-CG2 3.81Å; Q193-V197 WeakPolarHBondContact O-CB 2.85Å; Q193-V197 WeakPolarHBondContact O-CG2 3.46Å; Q193-V197 PolarHBondContact O-N 3.04Å; V197-F201 WeakPolarHBondContact O-CB 3.43Å; V197-F201 PolarHBondContact O-N 3.34Å; V197-I211 HydrophobicContact CG2-CD1 4.08Å; V197-I221 HydrophobicContact CG1-CG2 4.28Å; V197-I221 HydrophobicContact CG2-CD1 3.82Å; V197-I221 HydrophobicContact CG2-CG1 3.79Å; V197-I221 HydrophobicContact CG2-CG2 3.99Å; V197-L225 HydrophobicContact CG1-CD1 3.97Å
198L94.2Very high91.7Very high65 Ų6550.2 Ų50.234%0.3426%0.257SS..Hα-helixtrans-66.8-41.3-179.3-74.2175.9000112.1K194 E195 S196 F201 A202 L225 W258K194-L198 HydrophobicContact CG-CD1 3.9Å; K194-L198 HydrophobicContact CG-CG 4.49Å; K194-L198 WeakPolarHBondContact O-CB 3.4Å; K194-L198 VanDerWaalsContact O-CG 3.31Å; K194-L198 WeakPolarHBondContact O-CG 3.21Å; K194-L198 PolarHBondContact O-N 3.48Å; E195-L198 PolarHBondContact O-N 2.86Å; S196-L198 PolarHBondContact O-N 2.99Å; L198-F201 PolarHBondContact O-N 2.72Å; L198-A202 PolarHBondContact O-N 3.34Å; L198-L225 HydrophobicContact CD1-CD2 4.46Å; L198-L225 HydrophobicContact CD2-CD2 3.52Å; L198-L225 HydrophobicContact CG-CD2 3.9Å; L198-W258 HydrophobicContact CD2-CZ2 3.96Å
199K95Very high92.2Very high100 Ų10045.8 Ų45.844%0.43524%0.237SC..Hα-helixtrans-65.9-48177.1-172.7175.7176.2-1730111.4V174 E195 S196 F201 A202 E203V174-K199 HydrophobicContact CB-CD 4.32Å; V174-K199 HydrophobicContact CG1-CB 4.3Å; V174-K199 HydrophobicContact CG1-CD 3.64Å; V174-K199 HydrophobicContact CG2-CB 4.28Å; V174-K199 HydrophobicContact CG2-CD 3.84Å; V174-K199 HydrophobicContact CG2-CG 4.25Å; E195-K199 WeakPolarHBondContact O-CB 3.39Å; E195-K199 PolarHBondContact O-N 2.67Å; S196-K199 PolarHBondContact O-N 2.93Å; K199-F201 VanDerWaalsContact C-N 3.3Å; K199-F201 PolarHBondContact O-N 3.44Å; K199-A202 PolarHBondContact O-N 3Å; K199-A202 VanDerWaalsContact O-N 3.14Å; K199-E203 WeakPolarHBondContact CE-OE1 3.03Å; K199-E203 PolarHBondContact O-N 2.93Å; K199-E203 VanDerWaalsContact O-N 3.15Å
200I95.7Very high92.7Very high1 Ų145.8 Ų45.81%0.00524%0.237CC..Hα-helixtrans-60-42.8175.3-69.1164.9000110.4Y106 E135 F138 V174 S196 A202 E203 H204 L209Y106-I200 HydrophobicContact CD1-CD1 3.69Å; Y106-I200 HydrophobicContact CD1-CG1 4.33Å; Y106-I200 HydrophobicContact CD1-CG2 4.21Å; Y106-I200 HydrophobicContact CD2-CG2 3.88Å; Y106-I200 HydrophobicContact CE1-CB 4.46Å; Y106-I200 HydrophobicContact CE1-CD1 3.7Å; Y106-I200 HydrophobicContact CE1-CG1 3.83Å; Y106-I200 HydrophobicContact CE1-CG2 3.75Å; Y106-I200 HydrophobicContact CE2-CG2 3.4Å; Y106-I200 HydrophobicContact CG-CD1 4.4Å; Y106-I200 HydrophobicContact CG-CG2 4.28Å; E135-I200 HydrophobicContact CB-CD1 4.44Å; E135-I200 HydrophobicContact CG-CD1 3.98Å; F138-I200 HydrophobicContact CE2-CD1 4.05Å; F138-I200 HydrophobicContact CZ-CD1 3.78Å; V174-I200 HydrophobicContact CG2-CD1 4.29Å; V174-I200 HydrophobicContact CG2-CG1 3.91Å; S196-I200 WeakPolarHBondContact O-CB 3.49Å; S196-I200 WeakPolarHBondContact O-CD1 3.4Å; S196-I200 VanDerWaalsContact O-CG1 3.23Å; S196-I200 WeakPolarHBondContact O-CG1 3.46Å; S196-I200 PolarHBondContact O-N 3.08Å; S196-I200 WeakPolarHBondContact OG-CD1 3.27Å; I200-A202 VanDerWaalsContact C-N 3.32Å; I200-A202 PolarHBondContact O-N 3.29Å; I200-E203 PolarHBondContact O-N 3.2Å; I200-H204 WeakPolarHBondContact O-CB 3.36Å; I200-H204 PolarHBondContact O-N 3.4Å; I200-L209 HydrophobicContact CB-CD2 4.47Å; I200-L209 HydrophobicContact CG2-CD1 3.53Å; I200-L209 HydrophobicContact CG2-CD2 3.74Å; I200-L209 HydrophobicContact CG2-CG 4.29Å
201F94.3Very high93.1Very high19 Ų1945.7 Ų45.78%0.08324%0.236CC..Hα-helixtrans-66.2-30.9177.9-173.6-98.3000112.7K3 I5 V197 L198 K199 L209 W258K3-F201 HydrophobicContact CB-CE2 3.95Å; K3-F201 HydrophobicContact CB-CZ 3.74Å; K3-F201 HydrophobicContact CD-CD2 4.08Å; K3-F201 HydrophobicContact CD-CE1 4.28Å; K3-F201 HydrophobicContact CD-CE2 3.62Å; K3-F201 HydrophobicContact CD-CZ 3.74Å; K3-F201 WeakPolarHBondContact CE-O 3.31Å; K3-F201 HydrophobicContact CG-CD2 4.31Å; K3-F201 HydrophobicContact CG-CE2 3.51Å; K3-F201 HydrophobicContact CG-CZ 3.79Å; K3-F201 PolarHBondContact NZ-O 3.17Å; I5-F201 HydrophobicContact CD1-CB 4.44Å; I5-F201 HydrophobicContact CD1-CD2 3.76Å; I5-F201 HydrophobicContact CD1-CE2 4.23Å; I5-F201 HydrophobicContact CD1-CG 4.24Å; I5-F201 HydrophobicContact CG1-CD2 3.47Å; I5-F201 VanDerWaalsContact CG1-CD2 3.47Å; I5-F201 HydrophobicContact CG1-CE2 3.67Å; I5-F201 HydrophobicContact CG1-CG 4.42Å; V197-F201 WeakPolarHBondContact O-CB 3.43Å; V197-F201 PolarHBondContact O-N 3.34Å; L198-F201 PolarHBondContact O-N 2.72Å; K199-F201 VanDerWaalsContact C-N 3.3Å; K199-F201 PolarHBondContact O-N 3.44Å; F201-L209 HydrophobicContact CB-CD2 4.08Å; F201-L209 HydrophobicContact CD2-CB 4.47Å; F201-L209 HydrophobicContact CD2-CD2 4.17Å; F201-W258 AromaticContact CD1-CH2 3.75Å; F201-W258 HydrophobicContact CD1-CH2 3.75Å; F201-W258 HydrophobicContact CD1-CZ2 4.13Å; F201-W258 HydrophobicContact CD2-CH2 4.09Å; F201-W258 AromaticContact CE1-CH2 3.6Å; F201-W258 HydrophobicContact CE1-CH2 3.6Å; F201-W258 HydrophobicContact CE1-CZ2 4.1Å; F201-W258 AromaticContact CE2-CH2 3.92Å; F201-W258 HydrophobicContact CE2-CH2 3.92Å; F201-W258 HydrophobicContact CE2-CZ3 4.36Å; F201-W258 AromaticContact CG-CH2 3.98Å; F201-W258 HydrophobicContact CG-CH2 3.98Å; F201-W258 AromaticContact CZ-CH2 3.67Å; F201-W258 HydrophobicContact CZ-CH2 3.67Å; F201-W258 HydrophobicContact CZ-CZ3 4.24Å
202A92.7Very high93.5Very high82 Ų8242.3 Ų42.368%0.67822%0.218SC*.Hα-helixtrans-69.4-39.7173.800000112L198 K199 I200L198-A202 PolarHBondContact O-N 3.34Å; K199-A202 PolarHBondContact O-N 3Å; K199-A202 VanDerWaalsContact O-N 3.14Å; I200-A202 VanDerWaalsContact C-N 3.32Å; I200-A202 PolarHBondContact O-N 3.29Å
203E92.4Very high93.7Very high122 Ų12241.5 Ų41.557%0.5722%0.215SC*.Hα-helixtrans-86.5-21.5-174.3-65.9173.7-169.200114K199 I200K199-E203 WeakPolarHBondContact CE-OE1 3.03Å; K199-E203 PolarHBondContact O-N 2.93Å; K199-E203 VanDerWaalsContact O-N 3.15Å; I200-E203 PolarHBondContact O-N 3.2Å
204H93.2Very high93.7Very high13 Ų1342 Ų426%0.0622%0.218CC..  trans-65.8137.3-174.6-173.662.7000112.4K3 L101 F104 I200 G206 Y208 L209K3-H204 WeakPolarHBondContact CE-O 3.48Å; K3-H204 PolarHBondContact NZ-O 3.35Å; L101-H204 PolarHBondContact O-CE1 2.86Å; L101-H204 PolarHBondContact O-NE2 2.84Å; F104-H204 PolarHBondContact O-CE1 2.72Å; F104-H204 VanDerWaalsContact O-CE1 3.28Å; I200-H204 WeakPolarHBondContact O-CB 3.36Å; I200-H204 PolarHBondContact O-N 3.4Å; H204-G206 PolarHBondContact CD2-O 3.05Å; H204-Y208 PolarHBondContact NE2-O 2.88Å; H204-L209 HydrophobicContact CB-CD1 4.46Å
205S92Very high93.6Very high94 Ų9438.1 Ų38.166%0.65720%0.202SC*.  trans-94.1-18.3-179.158.40000113.9P103P103-S205 VanDerWaalsContact CD-OG 3.24Å; P103-S205 WeakPolarHBondContact CD-OG 3.38Å
206G90.4Very high93.3Very high6 Ų632.5 Ų32.56%0.06218%0.176CC..SBendtrans-75.1155179.800000113.5K3 N100 H204 Y208K3-G206 VanDerWaalsContact CE-O 3.28Å; K3-G206 WeakPolarHBondContact CE-O 3.28Å; K3-G206 WeakPolarHBondContact CG-O 3.34Å; N100-G206 CarbonylContact O-C 3.34Å; N100-G206 WeakPolarHBondContact O-CA 3.18Å; H204-G206 PolarHBondContact CD2-O 3.05Å; G206-Y208 PolarHBondContact O-N 3.16Å
207K91.2Very high93.1Very high120 Ų12032.5 Ų32.552%0.52218%0.176SC..SBendtrans-67.8-24.5168.8-61.6-173.7-177.2168.30112.4K3 K4 N100K3-K207 CarbonylContact C-O 3.59Å; K3-K207 VanDerWaalsContact CA-O 3.23Å; K3-K207 WeakPolarHBondContact CA-O 3.36Å; K4-K207 PolarHBondContact N-O 3Å; N100-K207 HydrophobicContact CB-CB 4.22Å; N100-K207 PolarHBondContact O-N 2.96Å
208Y92.3Very high93Very high41 Ų4133.1 Ų33.116%0.16118%0.179CC..EExtended strand (participates in β ladder)trans-121.2118.8175.2-68.4-89000109.5K4 I96 N100 H204 G206K4-Y208 HydrophobicContact CB-CD1 3.91Å; K4-Y208 HydrophobicContact CB-CE1 3.98Å; K4-Y208 HydrophobicContact CD-CD1 4.42Å; K4-Y208 HydrophobicContact CD-CE1 3.64Å; K4-Y208 HydrophobicContact CG-CE1 4.38Å; K4-Y208 CarbonylContact O-C 3.46Å; K4-Y208 WeakPolarHBondContact O-CA 3.3Å; I96-Y208 HydrophobicContact CD1-CD1 3.88Å; I96-Y208 HydrophobicContact CD1-CE1 3.95Å; I96-Y208 HydrophobicContact CD1-CG 4.18Å; I96-Y208 HydrophobicContact CG1-CE1 4.32Å; I96-Y208 HydrophobicContact CG1-CE2 4.28Å; I96-Y208 HydrophobicContact CG2-CD2 3.83Å; I96-Y208 HydrophobicContact CG2-CE2 4.24Å; I96-Y208 HydrophobicContact CG2-CG 4.17Å; N100-Y208 HydrophobicContact CB-CD2 3.86Å; N100-Y208 HydrophobicContact CB-CE2 4.31Å; N100-Y208 PolarHBondContact O-N 3.08Å; H204-Y208 PolarHBondContact NE2-O 2.88Å; G206-Y208 PolarHBondContact O-N 3.16Å
209L95.2Very high92.8Very high0 Ų031.4 Ų31.40%017%0.17CC..EExtended strand (participates in β ladder)trans-84.5109.7164.217258.6000108K4 I5 L6 Y106 I200 F201 H204 I211K4-L209 PolarHBondContact O-N 3.31Å; I5-L209 CarbonylContact C-O 3.41Å; I5-L209 WeakPolarHBondContact CA-O 3.48Å; I5-L209 HydrophobicContact CD1-CD2 4.49Å; I5-L209 HydrophobicContact CG1-CB 4.41Å; I5-L209 HydrophobicContact CG1-CD2 4.22Å; I5-L209 HydrophobicContact CG2-CD2 4.36Å; I5-L209 HydrophobicContact CG2-CG 4.43Å; L6-L209 PolarHBondContact N-O 3.26Å; Y106-L209 HydrophobicContact CD2-CD1 3.42Å; Y106-L209 VanDerWaalsContact CD2-CD1 3.42Å; Y106-L209 HydrophobicContact CE2-CD1 3.56Å; Y106-L209 HydrophobicContact CG-CD1 4.47Å; I200-L209 HydrophobicContact CB-CD2 4.47Å; I200-L209 HydrophobicContact CG2-CD1 3.53Å; I200-L209 HydrophobicContact CG2-CD2 3.74Å; I200-L209 HydrophobicContact CG2-CG 4.29Å; F201-L209 HydrophobicContact CB-CD2 4.08Å; F201-L209 HydrophobicContact CD2-CB 4.47Å; F201-L209 HydrophobicContact CD2-CD2 4.17Å; H204-L209 HydrophobicContact CB-CD1 4.46Å; L209-I211 HydrophobicContact CD1-CG1 4.34Å; L209-I211 HydrophobicContact CD2-CD1 4.04Å; L209-I211 HydrophobicContact CD2-CG1 4.5Å; L209-I211 HydrophobicContact CG-CD1 4.09Å; L209-I211 HydrophobicContact CG-CG1 4.02Å
210F95.7Very high92.6Very high0 Ų026.7 Ų26.70%015%0.15CC..EExtended strand (participates in β ladder)trans-98125.4-179.8-175.6-137.6000111L6 L8 L101 V105 Y106 V117 V120 W124 V212L6-F210 HydrophobicContact CB-CD2 4Å; L6-F210 HydrophobicContact CD2-CD2 3.5Å; L6-F210 VanDerWaalsContact CD2-CD2 3.5Å; L6-F210 HydrophobicContact CD2-CE2 3.78Å; L6-F210 HydrophobicContact CD2-CG 4.36Å; L6-F210 HydrophobicContact CG-CD2 3.76Å; L6-F210 HydrophobicContact CG-CE2 4.11Å; L6-F210 WeakPolarHBondContact O-CA 3.35Å; L6-F210 WeakPolarHBondContact O-CD2 3.34Å; L8-F210 HydrophobicContact CB-CE2 3.81Å; L8-F210 HydrophobicContact CB-CZ 4.3Å; L8-F210 HydrophobicContact CD2-CE2 4.16Å; L8-F210 HydrophobicContact CD2-CZ 3.86Å; L101-F210 HydrophobicContact CD2-CB 4.1Å; V105-F210 HydrophobicContact CB-CB 4.31Å; V105-F210 HydrophobicContact CB-CD1 4.17Å; V105-F210 HydrophobicContact CG1-CB 3.93Å; V105-F210 HydrophobicContact CG1-CD1 3.98Å; V105-F210 HydrophobicContact CG1-CG 4.47Å; Y106-F210 PolarHBondContact N-O 3.39Å; V117-F210 HydrophobicContact CG2-CD1 4.38Å; V117-F210 HydrophobicContact CG2-CE1 4.07Å; V120-F210 HydrophobicContact CB-CE1 4.49Å; V120-F210 HydrophobicContact CG1-CE1 3.84Å; V120-F210 HydrophobicContact CG1-CZ 4.01Å; W124-F210 HydrophobicContact CH2-CD1 4.09Å; W124-F210 HydrophobicContact CH2-CE1 4.18Å; W124-F210 HydrophobicContact CZ3-CD1 4.09Å; W124-F210 HydrophobicContact CZ3-CE1 4.28Å; F210-V212 HydrophobicContact CE1-CG2 4.04Å; F210-V212 HydrophobicContact CE2-CG2 4.24Å; F210-V212 HydrophobicContact CZ-CG2 3.77Å
211I97.3Very high92.5Very high0 Ų026.7 Ų26.70%015%0.15CC..EExtended strand (participates in β ladder)trans-128.7127.4-176.3-54.5176.9000108.7I5 L6 V7 L8 Y106 F138 V197 L209 T213I5-I211 HydrophobicContact CG2-CD1 3.85Å; I5-I211 HydrophobicContact CG2-CG1 4.48Å; L6-I211 PolarHBondContact O-N 3.26Å; V7-I211 CarbonylContact C-O 3.48Å; V7-I211 WeakPolarHBondContact CA-O 3.39Å; L8-I211 PolarHBondContact N-O 2.99Å; Y106-I211 CarbonylContact O-C 3.4Å; Y106-I211 WeakPolarHBondContact O-CA 3.42Å; F138-I211 HydrophobicContact CD2-CG2 3.62Å; F138-I211 HydrophobicContact CE2-CD1 4.17Å; F138-I211 HydrophobicContact CE2-CG1 4.35Å; F138-I211 HydrophobicContact CE2-CG2 3.66Å; F138-I211 HydrophobicContact CG-CG2 4.16Å; F138-I211 HydrophobicContact CZ-CD1 3.97Å; F138-I211 HydrophobicContact CZ-CG2 4.25Å; V197-I211 HydrophobicContact CG2-CD1 4.08Å; L209-I211 HydrophobicContact CD1-CG1 4.34Å; L209-I211 HydrophobicContact CD2-CD1 4.04Å; L209-I211 HydrophobicContact CD2-CG1 4.5Å; L209-I211 HydrophobicContact CG-CD1 4.09Å; L209-I211 HydrophobicContact CG-CG1 4.02Å; I211-T213 HydrophobicContact CG2-CG2 4.38Å
212V96.4Very high92.4Very high0 Ų026.2 Ų26.20%015%0.149CC..EExtended strand (participates in β ladder)trans-108.3124.6170.4-178.20000110.4L8 Y106 S107 S108 C113 T116 V117 F210L8-V212 HydrophobicContact CB-CG2 4.34Å; L8-V212 HydrophobicContact CD2-CG2 4.29Å; L8-V212 CarbonylContact O-C 3.45Å; L8-V212 VanDerWaalsContact O-CA 3.31Å; L8-V212 WeakPolarHBondContact O-CA 3.28Å; Y106-V212 PolarHBondContact O-N 2.97Å; S107-V212 CarbonylContact C-O 3.6Å; S107-V212 WeakPolarHBondContact CA-O 3.41Å; S108-V212 PolarHBondContact N-O 3.26Å; C113-V212 HydrophobicContact CB-CG1 4.16Å; T116-V212 HydrophobicContact CG2-CG1 3.93Å; V117-V212 HydrophobicContact CB-CB 4.04Å; V117-V212 HydrophobicContact CB-CG2 3.6Å; V117-V212 HydrophobicContact CG2-CG2 3.92Å; F210-V212 HydrophobicContact CE1-CG2 4.04Å; F210-V212 HydrophobicContact CE2-CG2 4.24Å; F210-V212 HydrophobicContact CZ-CG2 3.77Å
213T94.4Very high92.3Very high0 Ų023.8 Ų23.80%012%0.124CC..EExtended strand (participates in β ladder)trans-154.7-159.6-173.9-173.70000111.9V7 L8 T9 H10 F138 I211 N217V7-T213 HydrophobicContact CG1-CG2 3.6Å; L8-T213 PolarHBondContact O-N 3.47Å; T9-T213 CarbonylContact C-O 3.52Å; T9-T213 WeakPolarHBondContact CA-O 3.18Å; H10-T213 PolarHBondContact N-O 2.9Å; F138-T213 PolarHBondContact O-OG1 3.47Å; I211-T213 HydrophobicContact CG2-CG2 4.38Å; T213-N217 HydrophobicContact CG2-CB 3.76Å; T213-N217 WeakPolarHBondContact OG1-CB 3.49Å; T213-N217 VanDerWaalsContact OG1-CG 3.26Å
214H90.9Very high92.2Very high12 Ų1218.6 Ų18.66%0.05610%0.101CC..  trans-98.9167.4179-50.7-88.4000111.9H10 S108 C110 N140 A216 N217 M218H10-H214 AromaticContact CD2-CE1 3.81Å; H10-H214 AromaticContact CD2-ND1 3.25Å; H10-H214 PolarHBondContact CD2-ND1 3.13Å; H10-H214 AromaticContact NE2-CE1 3.88Å; H10-H214 AromaticContact NE2-ND1 3.17Å; H10-H214 PolarHBondContact NE2-ND1 2.98Å; H10-H214 VanDerWaalsContact NE2-ND1 3.17Å; S108-H214 PolarHBondContact OG-NE2 3.23Å; S108-H214 VanDerWaalsContact OG-NE2 3.11Å; C110-H214 PolarHBondContact SG-CE1 3.01Å; C110-H214 PolarHBondContact SG-NE2 3.24Å; N140-H214 HydrophobicContact CB-CB 4.5Å; H214-A216 PolarHBondContact O-N 2.8Å; H214-N217 WeakPolarHBondContact CB-OD1 3.4Å; H214-N217 PolarHBondContact O-N 2.9Å; H214-M218 PolarHBondContact O-N 3.2Å
215G89.6Confident92.2Very high4 Ų418.6 Ų18.64%0.04110%0.102CC..Hα-helixtrans-58.1-45.9177.400000113.1N217 M218 L219 I243G215-N217 VanDerWaalsContact C-N 3.33Å; G215-N217 PolarHBondContact O-N 3.12Å; G215-M218 WeakPolarHBondContact O-CB 3.35Å; G215-M218 PolarHBondContact O-N 2.89Å; G215-L219 PolarHBondContact O-N 3.3Å; G215-I243 WeakPolarHBondContact O-CD1 3.09Å
216A86.3Confident92.2Very high4 Ų417 Ų173%0.0339%0.085CC..Hα-helixtrans-59.9-42.3178.100000112.6F189 H214 L219 A220 F235 C240F189-A216 HydrophobicContact CZ-CB 4.37Å; H214-A216 PolarHBondContact O-N 2.8Å; A216-L219 PolarHBondContact O-N 2.84Å; A216-A220 WeakPolarHBondContact O-CB 3.39Å; A216-A220 PolarHBondContact O-N 2.63Å; A216-F235 HydrophobicContact CB-CZ 4.38Å; A216-C240 HydrophobicContact CB-CB 3.88Å
217N90.8Very high92.1Very high0 Ų019.6 Ų19.60%011%0.112CC..Hα-helixtrans-66.1-42.7177.3-63.876.2000111.9F138 A139 N140 Q193 T213 H214 G215 L219 A220 I221F138-N217 PolarHBondContact O-ND2 2.95Å; F138-N217 VanDerWaalsContact O-ND2 3.14Å; A139-N217 PolarHBondContact O-ND2 2.96Å; N140-N217 WeakPolarHBondContact CA-OD1 3.24Å; Q193-N217 VanDerWaalsContact CD-ND2 3.29Å; Q193-N217 PolarHBondContact NE2-ND2 3.49Å; Q193-N217 PolarHBondContact OE1-ND2 3.3Å; T213-N217 HydrophobicContact CG2-CB 3.76Å; T213-N217 WeakPolarHBondContact OG1-CB 3.49Å; T213-N217 VanDerWaalsContact OG1-CG 3.26Å; H214-N217 WeakPolarHBondContact CB-OD1 3.4Å; H214-N217 PolarHBondContact O-N 2.9Å; G215-N217 VanDerWaalsContact C-N 3.33Å; G215-N217 PolarHBondContact O-N 3.12Å; N217-L219 VanDerWaalsContact C-N 3.29Å; N217-L219 PolarHBondContact O-N 3.25Å; N217-A220 PolarHBondContact O-N 3.36Å; N217-I221 WeakPolarHBondContact O-CB 3.45Å; N217-I221 WeakPolarHBondContact O-CG1 3.21Å; N217-I221 PolarHBondContact O-N 3.34Å
218M93.1Very high91.7Very high13 Ų1316.5 Ų16.56%0.06410%0.103CC..Hα-helixtrans-56.1-46.8174.8175.5-178-67.900111.4V7 T9 H214 G215 I221 A222 I243 S247 C249V7-M218 HydrophobicContact CB-CE 4.21Å; V7-M218 HydrophobicContact CB-CG 4.42Å; V7-M218 HydrophobicContact CG1-CB 3.98Å; V7-M218 HydrophobicContact CG1-CE 3.96Å; V7-M218 HydrophobicContact CG1-CG 4.1Å; V7-M218 WeakPolarHBondContact O-CE 3.45Å; T9-M218 HydrophobicContact CG2-CE 3.56Å; T9-M218 HydrophobicContact CG2-SD 4.22Å; H214-M218 PolarHBondContact O-N 3.2Å; G215-M218 WeakPolarHBondContact O-CB 3.35Å; G215-M218 PolarHBondContact O-N 2.89Å; M218-I221 PolarHBondContact O-N 3.41Å; M218-A222 WeakPolarHBondContact O-CB 3.38Å; M218-A222 PolarHBondContact O-N 2.73Å; M218-I243 HydrophobicContact SD-CG2 4.37Å; M218-S247 VanDerWaalsContact CE-O 3.3Å; M218-S247 WeakPolarHBondContact CE-O 3.34Å; M218-C249 HydrophobicContact CE-CB 4.11Å; M218-C249 HydrophobicContact CG-CB 3.66Å; M218-C249 HydrophobicContact SD-CB 3.57Å; M218-C249 VanDerWaalsContact SD-CB 3.57Å
219L90.1Very high90.8Very high29 Ų2921 Ų2115%0.15212%0.124CC..Hα-helixtrans-61.9-47.8177.7-169.365.8000111.1G215 A216 N217 I221 A222 H223 E239 I243G215-L219 PolarHBondContact O-N 3.3Å; A216-L219 PolarHBondContact O-N 2.84Å; N217-L219 VanDerWaalsContact C-N 3.29Å; N217-L219 PolarHBondContact O-N 3.25Å; L219-I221 PolarHBondContact O-N 3.13Å; L219-A222 PolarHBondContact O-N 3.26Å; L219-H223 WeakPolarHBondContact CD1-CE1 3.37Å; L219-H223 VanDerWaalsContact CD1-NE2 3.28Å; L219-H223 WeakPolarHBondContact CD1-NE2 3.49Å; L219-H223 VanDerWaalsContact CG-CE1 3.43Å; L219-H223 WeakPolarHBondContact CG-CE1 3.45Å; L219-H223 WeakPolarHBondContact O-CB 3.49Å; L219-H223 VanDerWaalsContact O-CG 3.29Å; L219-H223 PolarHBondContact O-N 3.24Å; L219-E239 HydrophobicContact CD2-CB 4.44Å; L219-I243 HydrophobicContact CB-CD1 4.05Å
220A90Very high89.3Confident0 Ų023.6 Ų23.60%014%0.136CC..Hα-helixtrans-62.2-40.7179.400000112.9F189 Y190 Q193 A216 N217 S224F189-A220 HydrophobicContact CD1-CB 4.12Å; F189-A220 HydrophobicContact CE1-CB 3.57Å; F189-A220 HydrophobicContact CZ-CB 4.28Å; Y190-A220 HydrophobicContact CD1-CB 4.06Å; Y190-A220 HydrophobicContact CD2-CB 4.06Å; Y190-A220 HydrophobicContact CE1-CB 4.07Å; Y190-A220 HydrophobicContact CE2-CB 4.07Å; Y190-A220 HydrophobicContact CG-CB 4.06Å; Q193-A220 HydrophobicContact CB-CB 4.44Å; Q193-A220 HydrophobicContact CG-CB 3.72Å; A216-A220 WeakPolarHBondContact O-CB 3.39Å; A216-A220 PolarHBondContact O-N 2.63Å; N217-A220 PolarHBondContact O-N 3.36Å; A220-S224 WeakPolarHBondContact O-CB 3.36Å; A220-S224 PolarHBondContact O-N 3.09Å; A220-S224 PolarHBondContact O-OG 3.48Å
221I93.7Very high87.4Confident1 Ų128.9 Ų28.91%0.00517%0.173CC..Hα-helixtrans-62.1-50.4173.9-68.4166.9000110.1V7 F138 Q193 V197 N217 M218 L219 S224 L225 L251V7-I221 HydrophobicContact CG1-CD1 4.37Å; V7-I221 HydrophobicContact CG2-CD1 4.46Å; V7-I221 HydrophobicContact CG2-CG2 4.28Å; F138-I221 HydrophobicContact CD1-CD1 4.37Å; F138-I221 HydrophobicContact CE1-CD1 4.37Å; Q193-I221 HydrophobicContact CB-CG1 3.93Å; Q193-I221 HydrophobicContact CG-CG1 4.35Å; V197-I221 HydrophobicContact CG1-CG2 4.28Å; V197-I221 HydrophobicContact CG2-CD1 3.82Å; V197-I221 HydrophobicContact CG2-CG1 3.79Å; V197-I221 HydrophobicContact CG2-CG2 3.99Å; N217-I221 WeakPolarHBondContact O-CB 3.45Å; N217-I221 WeakPolarHBondContact O-CG1 3.21Å; N217-I221 PolarHBondContact O-N 3.34Å; M218-I221 PolarHBondContact O-N 3.41Å; L219-I221 PolarHBondContact O-N 3.13Å; I221-S224 PolarHBondContact O-N 2.99Å; I221-L225 HydrophobicContact CG2-CD1 4.1Å; I221-L225 WeakPolarHBondContact O-CG 3.22Å; I221-L225 PolarHBondContact O-N 3.1Å; I221-L225 VanDerWaalsContact O-N 3.13Å; I221-L251 HydrophobicContact CG2-CD1 4.08Å
222A93Very high85.3Confident9 Ų935.4 Ų35.47%0.07420%0.203CC..Hα-helixtrans-62.1-51.3-177.900000111.8M218 L219 S224 L225 L226 L251M218-A222 WeakPolarHBondContact O-CB 3.38Å; M218-A222 PolarHBondContact O-N 2.73Å; L219-A222 PolarHBondContact O-N 3.26Å; A222-S224 VanDerWaalsContact C-N 3.34Å; A222-S224 PolarHBondContact O-N 2.88Å; A222-L225 PolarHBondContact O-N 3.22Å; A222-L226 HydrophobicContact CB-CD1 4.47Å; A222-L226 VanDerWaalsContact O-CB 3.31Å; A222-L226 WeakPolarHBondContact O-CB 3.34Å; A222-L226 WeakPolarHBondContact O-CD1 3.23Å; A222-L226 WeakPolarHBondContact O-CG 3.32Å; A222-L226 PolarHBondContact O-N 3.25Å; A222-L251 HydrophobicContact CB-CD1 4.22Å
223H90.7Very high83.3Confident32 Ų3236.2 Ų36.215%0.14821%0.208CC..Hα-helixtrans-58.6-44.4178.4-73178.2000112.3Y190 L219 L225 L226 G227 V228 T233Y190-H223 HydrophobicContact CD1-CB 4.47Å; Y190-H223 HydrophobicContact CE1-CB 3.74Å; Y190-H223 PolarHBondContact OH-ND1 3.06Å; L219-H223 WeakPolarHBondContact CD1-CE1 3.37Å; L219-H223 VanDerWaalsContact CD1-NE2 3.28Å; L219-H223 WeakPolarHBondContact CD1-NE2 3.49Å; L219-H223 VanDerWaalsContact CG-CE1 3.43Å; L219-H223 WeakPolarHBondContact CG-CE1 3.45Å; L219-H223 WeakPolarHBondContact O-CB 3.49Å; L219-H223 VanDerWaalsContact O-CG 3.29Å; L219-H223 PolarHBondContact O-N 3.24Å; H223-L225 VanDerWaalsContact C-N 3.33Å; H223-L225 PolarHBondContact O-N 2.9Å; H223-L226 PolarHBondContact O-N 2.97Å; H223-G227 PolarHBondContact O-N 2.87Å; H223-G227 VanDerWaalsContact O-N 3.11Å; H223-V228 HydrophobicContact CB-CB 4.11Å; H223-V228 PolarHBondContact O-N 2.85Å; H223-V228 VanDerWaalsContact O-N 3.08Å; H223-T233 VanDerWaalsContact ND1-CG2 3.33Å; H223-T233 WeakPolarHBondContact ND1-CG2 3.36Å
224S90.5Very high81.3Confident13 Ų1341.4 Ų41.49%0.09124%0.236CC..Hα-helixtrans-64-36-178.6-65.30000113.5A220 I221 A222A220-S224 WeakPolarHBondContact O-CB 3.36Å; A220-S224 PolarHBondContact O-N 3.09Å; A220-S224 PolarHBondContact O-OG 3.48Å; I221-S224 PolarHBondContact O-N 2.99Å; A222-S224 VanDerWaalsContact C-N 3.34Å; A222-S224 PolarHBondContact O-N 2.88Å
225L93.4Very high79.9Confident13 Ų1342.5 Ų42.57%0.06824%0.241CC..Hα-helixtrans-81.9-35.9179-67.4-177.8000112.3I5 V197 L198 I221 A222 H223 G227 L251 W258I5-L225 HydrophobicContact CD1-CD1 3.76Å; V197-L225 HydrophobicContact CG1-CD1 3.97Å; L198-L225 HydrophobicContact CD1-CD2 4.46Å; L198-L225 HydrophobicContact CD2-CD2 3.52Å; L198-L225 HydrophobicContact CG-CD2 3.9Å; I221-L225 HydrophobicContact CG2-CD1 4.1Å; I221-L225 WeakPolarHBondContact O-CG 3.22Å; I221-L225 PolarHBondContact O-N 3.1Å; I221-L225 VanDerWaalsContact O-N 3.13Å; A222-L225 PolarHBondContact O-N 3.22Å; H223-L225 VanDerWaalsContact C-N 3.33Å; H223-L225 PolarHBondContact O-N 2.9Å; L225-G227 PolarHBondContact O-N 3.08Å; L225-L251 HydrophobicContact CD1-CD1 3.99Å; L225-W258 HydrophobicContact CB-CB 4.15Å; L225-W258 HydrophobicContact CB-CD2 3.98Å; L225-W258 HydrophobicContact CB-CG 3.79Å; L225-W258 HydrophobicContact CD1-CD2 4.13Å; L225-W258 HydrophobicContact CD1-CE3 4.06Å; L225-W258 HydrophobicContact CD1-CH2 4.27Å; L225-W258 HydrophobicContact CD1-CZ2 4.35Å; L225-W258 HydrophobicContact CD1-CZ3 4.12Å; L225-W258 HydrophobicContact CD2-CD2 4.36Å; L225-W258 HydrophobicContact CD2-CZ2 4.18Å; L225-W258 HydrophobicContact CG-CD2 4.39Å; L225-W258 WeakPolarHBondContact O-CB 3.36Å
226L92.1Very high78.3Confident59 Ų5947.6 Ų47.631%0.30927%0.267SS..Hα-helixtrans-76.8-7.5178.3-64.4169.5000113.7A222 H223 V228 L251 W258 L260A222-L226 HydrophobicContact CB-CD1 4.47Å; A222-L226 VanDerWaalsContact O-CB 3.31Å; A222-L226 WeakPolarHBondContact O-CB 3.34Å; A222-L226 WeakPolarHBondContact O-CD1 3.23Å; A222-L226 WeakPolarHBondContact O-CG 3.32Å; A222-L226 PolarHBondContact O-N 3.25Å; H223-L226 PolarHBondContact O-N 2.97Å; L226-V228 HydrophobicContact CB-CG2 4.2Å; L226-L251 HydrophobicContact CD1-CD2 4.3Å; L226-L251 HydrophobicContact CD2-CD2 4.07Å; L226-L251 HydrophobicContact CG-CD2 4.09Å; L226-W258 HydrophobicContact CD2-CB 4.22Å; L226-W258 WeakPolarHBondContact CD2-O 3.33Å; L226-L260 HydrophobicContact CD1-CD1 3.8Å; L226-L260 HydrophobicContact CD1-CD2 4.28Å; L226-L260 HydrophobicContact CD1-CG 3.79Å; L226-L260 HydrophobicContact CD2-CG 4.4Å
227G86.8Confident76.8Confident61 Ų6149.8 Ų49.863%0.62928%0.28SS*.THydrogen-bonded Turntrans75.323.1179.700000114.1H223 L225 K229H223-G227 PolarHBondContact O-N 2.87Å; H223-G227 VanDerWaalsContact O-N 3.11Å; L225-G227 PolarHBondContact O-N 3.08Å; G227-K229 PolarHBondContact O-N 3.09Å
228V84.1Confident75.2Confident55 Ų5558.2 Ų58.233%0.33332%0.316SS..  trans-70.1127.5174.1-179.40000108.5H223 L226 Q230 T233H223-V228 HydrophobicContact CB-CB 4.11Å; H223-V228 PolarHBondContact O-N 2.85Å; H223-V228 VanDerWaalsContact O-N 3.08Å; L226-V228 HydrophobicContact CB-CG2 4.2Å; V228-Q230 PolarHBondContact O-N 3.12Å; V228-T233 HydrophobicContact CG1-CG2 4.11Å
229K72.3Confident73.7Confident136 Ų13661.8 Ų61.859%0.59133%0.333SS*.  trans-69.6132-178.3-71.6-177.4179.3176.10110.3G227 S231 E232 T233G227-K229 PolarHBondContact O-N 3.09Å; K229-S231 PolarHBondContact O-N 2.7Å; K229-E232 HydrophobicContact CB-CG 4.11Å; K229-E232 WeakPolarHBondContact O-CA 3.38Å; K229-E232 WeakPolarHBondContact O-CB 3.38Å; K229-E232 PolarHBondContact O-N 3.08Å; K229-T233 PolarHBondContact O-N 3.08Å
230Q65.2Low72.4Confident55 Ų5560.8 Ų60.826%0.25733%0.329SS..G310 helixtrans-60.6-30.8178.7-661727.100112.8E187 Y190 V228 E232 T233E187-Q230 VanDerWaalsContact CA-OE1 3.28Å; Y190-Q230 HydrophobicContact CD1-CG 3.98Å; Y190-Q230 HydrophobicContact CE1-CG 4.39Å; Y190-Q230 HydrophobicContact CG-CG 4.17Å; V228-Q230 PolarHBondContact O-N 3.12Å; Q230-E232 PolarHBondContact O-N 2.9Å; Q230-T233 WeakPolarHBondContact CA-OG1 3.19Å; Q230-T233 PolarHBondContact O-N 3.5Å; Q230-T233 PolarHBondContact O-OG1 3.42Å
231S54.9Low71.2Confident111 Ų11167.7 Ų67.778%0.77636%0.358SS*.G310 helixtrans-63.5-20173.561.30000113.8K229K229-S231 PolarHBondContact O-N 2.7Å
232E52.4Low70.2Confident136 Ų13671.5 Ų71.564%0.63639%0.385SS*.G310 helixtrans-92.9-10.4174.8-62.4170.2-174.100111.6K229 Q230 N234K229-E232 HydrophobicContact CB-CG 4.11Å; K229-E232 WeakPolarHBondContact O-CA 3.38Å; K229-E232 WeakPolarHBondContact O-CB 3.38Å; K229-E232 PolarHBondContact O-N 3.08Å; Q230-E232 PolarHBondContact O-N 2.9Å; E232-N234 PolarHBondContact O-N 2.95Å
233T55.9Low69.8Low17 Ų1772.7 Ų72.710%0.10439%0.39CS..  trans-85.5110.917666.20000108.5H223 V228 K229 Q230 F235H223-T233 VanDerWaalsContact ND1-CG2 3.33Å; H223-T233 WeakPolarHBondContact ND1-CG2 3.36Å; V228-T233 HydrophobicContact CG1-CG2 4.11Å; K229-T233 PolarHBondContact O-N 3.08Å; Q230-T233 WeakPolarHBondContact CA-OG1 3.19Å; Q230-T233 PolarHBondContact O-N 3.5Å; Q230-T233 PolarHBondContact O-OG1 3.42Å; T233-F235 PolarHBondContact O-N 2.87Å
234N52.8Low69.7Low110 Ų11074.9 Ų74.959%0.58841%0.407SS*.  trans-67.577.5157.7-82.8-30.7000106.4E232 N236E232-N234 PolarHBondContact O-N 2.95Å; N234-N236 HydrophobicContact CB-CB 4.3Å; N234-N236 PolarHBondContact O-N 3.45Å
235F61.1Low69.8Low35 Ų3578 Ų7815%0.15442%0.417CS..  trans-69.950.4164.4-159.7-95.6000109.2F141 V186 F189 Y190 A216 T233 C240F141-F235 HydrophobicContact CB-CE1 4.21Å; F141-F235 HydrophobicContact CB-CZ 4Å; F141-F235 HydrophobicContact CD1-CD1 4.43Å; F141-F235 AromaticContact CD1-CE1 3.42Å; F141-F235 HydrophobicContact CD1-CE1 3.42Å; F141-F235 VanDerWaalsContact CD1-CE1 3.42Å; F141-F235 HydrophobicContact CD1-CZ 4.1Å; F141-F235 HydrophobicContact CD2-CE1 4.46Å; F141-F235 HydrophobicContact CE1-CD1 4.37Å; F141-F235 AromaticContact CE1-CE1 3.75Å; F141-F235 HydrophobicContact CE1-CE1 3.75Å; F141-F235 AromaticContact CG-CE1 3.78Å; F141-F235 HydrophobicContact CG-CE1 3.78Å; F141-F235 HydrophobicContact CG-CZ 4.04Å; F141-F235 HydrophobicContact CZ-CE1 4.42Å; V186-F235 HydrophobicContact CB-CD1 4.32Å; V186-F235 HydrophobicContact CG1-CB 3.72Å; V186-F235 HydrophobicContact CG1-CD1 3.75Å; V186-F235 HydrophobicContact CG1-CD2 4.23Å; V186-F235 HydrophobicContact CG1-CE1 4.42Å; V186-F235 HydrophobicContact CG1-CG 3.62Å; V186-F235 HydrophobicContact CG2-CB 4.41Å; V186-F235 HydrophobicContact CG2-CD1 3.58Å; V186-F235 HydrophobicContact CG2-CE1 4.21Å; V186-F235 HydrophobicContact CG2-CG 4.24Å; F189-F235 HydrophobicContact CD1-CE2 4.07Å; F189-F235 AromaticContact CD1-CZ 3.79Å; F189-F235 HydrophobicContact CD1-CZ 3.79Å; F189-F235 AromaticContact CE1-CE2 3.84Å; F189-F235 HydrophobicContact CE1-CE2 3.84Å; F189-F235 AromaticContact CE1-CZ 3.68Å; F189-F235 HydrophobicContact CE1-CZ 3.68Å; Y190-F235 AromaticContact CE2-CD2 3.52Å; Y190-F235 HydrophobicContact CE2-CD2 3.52Å; Y190-F235 AromaticContact CE2-CE2 3.71Å; Y190-F235 HydrophobicContact CE2-CE2 3.71Å; Y190-F235 HydrophobicContact CE2-CG 4.21Å; Y190-F235 AromaticContact CZ-CD2 3.94Å; Y190-F235 WeakPolarHBondContact OH-CD2 3.29Å; A216-F235 HydrophobicContact CB-CZ 4.38Å; T233-F235 PolarHBondContact O-N 2.87Å; F235-C240 VanDerWaalsContact CE2-SG 3.53Å
236N55.2Low69.8Low110 Ų11077.8 Ų77.859%0.58842%0.416SS*.SBendtrans-104.6126175.9-151.7-11.6000103.2N234 K238 E239N234-N236 HydrophobicContact CB-CB 4.3Å; N234-N236 PolarHBondContact O-N 3.45Å; N236-K238 PolarHBondContact O-N 3.37Å; N236-E239 PolarHBondContact O-N 3.03Å
237T54.5Low69.9Low50 Ų5076.3 Ų76.331%0.30741%0.41SS..THydrogen-bonded Turntrans-46-19.8-158.860.30000116.8H144 K241H144-T237 VanDerWaalsContact CE1-CG2 3.49Å; H144-T237 WeakPolarHBondContact CE1-CG2 3.5Å; T237-K241 WeakPolarHBondContact O-CB 3.46Å; T237-K241 WeakPolarHBondContact O-CD 3.39Å; T237-K241 WeakPolarHBondContact O-CG 3.36Å; T237-K241 PolarHBondContact O-N 2.89Å; T237-K241 PolarHBondContact OG1-NZ 3.43Å
238K57.2Low70.2Confident177 Ų17774.6 Ų74.677%0.7739%0.388SS*.Hα-helixtrans-58.2-47.1178.3-73.8-174.6176.9179.70114.6N236 K241 S242N236-K238 PolarHBondContact O-N 3.37Å; K238-K241 PolarHBondContact O-N 2.02Å; K238-S242 WeakPolarHBondContact O-CB 2.97Å; K238-S242 PolarHBondContact O-N 2.81Å
239E61.3Low70.7Confident88 Ų8872.8 Ų72.841%0.41138%0.378SS..Hα-helixtrans-68.2-47.2-177-73.7-177.3-173.500110.9L219 N236 K241 S242L219-E239 HydrophobicContact CD2-CB 4.44Å; N236-E239 PolarHBondContact O-N 3.03Å; E239-K241 VanDerWaalsContact C-N 3.35Å; E239-K241 PolarHBondContact O-N 3.11Å; E239-S242 WeakPolarHBondContact O-CB 3.27Å; E239-S242 PolarHBondContact O-N 3.44Å; E239-S242 PolarHBondContact O-OG 3.35Å
240C63.8Low71.8Confident9 Ų966.6 Ų66.66%0.06135%0.352CS..Hα-helixtrans-61.1-41.5175.1-63.50000112.4A216 F235 S242 I243A216-C240 HydrophobicContact CB-CB 3.88Å; F235-C240 VanDerWaalsContact CE2-SG 3.53Å; C240-S242 PolarHBondContact O-N 3.29Å; C240-I243 PolarHBondContact O-N 2.75Å
241K63.8Low73.3Confident144 Ų14464 Ų6463%0.62634%0.34SS*.Hα-helixtrans-69.4-16.6176.3-74.2171.7176.7171.90113T237 K238 E239T237-K241 WeakPolarHBondContact O-CB 3.46Å; T237-K241 WeakPolarHBondContact O-CD 3.39Å; T237-K241 WeakPolarHBondContact O-CG 3.36Å; T237-K241 PolarHBondContact O-N 2.89Å; T237-K241 PolarHBondContact OG1-NZ 3.43Å; K238-K241 PolarHBondContact O-N 2.02Å; E239-K241 VanDerWaalsContact C-N 3.35Å; E239-K241 PolarHBondContact O-N 3.11Å
242S72.7Confident75.1Confident82 Ų8258.7 Ų58.757%0.57330%0.303SS*.Hα-helixtrans-83-14.7-179.575.60000113.9K238 E239 C240 P244K238-S242 WeakPolarHBondContact O-CB 2.97Å; K238-S242 PolarHBondContact O-N 2.81Å; E239-S242 WeakPolarHBondContact O-CB 3.27Å; E239-S242 PolarHBondContact O-N 3.44Å; E239-S242 PolarHBondContact O-OG 3.35Å; C240-S242 PolarHBondContact O-N 3.29Å; S242-P244 WeakPolarHBondContact O-CD 3.34Å
243I85.6Confident76.8Confident33 Ų3356.4 Ų56.417%0.16929%0.292CS..SBendtrans-74.6113.2-180-63.5169.9000108.9T9 G215 M218 L219 C240T9-I243 HydrophobicContact CG2-CG2 3.79Å; G215-I243 WeakPolarHBondContact O-CD1 3.09Å; M218-I243 HydrophobicContact SD-CG2 4.37Å; L219-I243 HydrophobicContact CB-CD1 4.05Å; C240-I243 PolarHBondContact O-N 2.75Å
244P88.9Confident78Confident79 Ų7960.4 Ų60.451%0.51331%0.308SS..  trans-64.1158.4-179.5-2234.7000112.6T9 S242 S247T9-P244 PolarHBondContact OG1-O 3.41Å; S242-P244 WeakPolarHBondContact O-CD 3.34Å; P244-S247 VanDerWaalsContact CD-OG 3.31Å; P244-S247 WeakPolarHBondContact CD-OG 3.28Å; P244-S247 VanDerWaalsContact O-CB 3.29Å; P244-S247 WeakPolarHBondContact O-CB 3.49Å; P244-S247 PolarHBondContact O-N 2.81Å; P244-S247 PolarHBondContact O-OG 2.04Å
245R91.4Very high79.4Confident79 Ų7963.3 Ų63.330%0.29832%0.318SS..THydrogen-bonded Turntrans-58.4149.9169.3-60.4-62.6174.5-139.22.1110.8H10 D16 S247H10-R245 PolarHBondContact CE1-NE 3.43Å; H10-R245 PolarHBondContact CE1-NH1 3.15Å; H10-R245 VanDerWaalsContact CE1-NH1 3.28Å; H10-R245 PolarHBondContact NE2-NH1 2.74Å; H10-R245 VanDerWaalsContact NE2-NH1 3.13Å; H10-R245 WeakPolarHBondContact O-CB 3.47Å; H10-R245 VanDerWaalsContact O-CD 3.25Å; H10-R245 WeakPolarHBondContact O-CD 3.43Å; D16-R245 IonicContact OD1-CZ 2.76Å; D16-R245 IonicContact OD1-NE 2.87Å; D16-R245 PolarHBondContact OD1-NE 2.89Å; D16-R245 IonicContact OD1-NH2 3.67Å; D16-R245 PolarHBondContact OD1-NH2 2.8Å; D16-R245 IonicContact OD2-CZ 3.26Å; D16-R245 IonicContact OD2-NE 3.8Å; D16-R245 PolarHBondContact OD2-NE 2.56Å; D16-R245 IonicContact OD2-NH2 3.89Å; D16-R245 PolarHBondContact OD2-NH2 3.24Å; R245-S247 PolarHBondContact O-N 3.14Å; R245-S247 VanDerWaalsContact O-N 3.09Å
246L93.6Very high80.3Confident7 Ų764.7 Ų64.74%0.03734%0.342CS..THydrogen-bonded Turntrans51.923.6-172.8-61.5173.2000115.8L8 T9 H10 A11 T82 V86 T116 Y268L8-L246 HydrophobicContact CD1-CD2 4.38Å; L8-L246 HydrophobicContact CD2-CD2 4.16Å; L8-L246 HydrophobicContact CG-CD2 4.36Å; T9-L246 WeakPolarHBondContact O-CA 3.44Å; T9-L246 PolarHBondContact O-N 3.47Å; T9-L246 WeakPolarHBondContact OG1-CA 3.15Å; T9-L246 PolarHBondContact OG1-N 2.91Å; H10-L246 PolarHBondContact O-N 3.45Å; A11-L246 HydrophobicContact CB-CD1 4.14Å; A11-L246 HydrophobicContact CB-CD2 3.89Å; A11-L246 HydrophobicContact CB-CG 3.97Å; T82-L246 WeakPolarHBondContact OG1-CD1 3.3Å; V86-L246 HydrophobicContact CG2-CB 4.31Å; V86-L246 HydrophobicContact CG2-CD1 3.85Å; V86-L246 HydrophobicContact CG2-CD2 4.07Å; V86-L246 HydrophobicContact CG2-CG 4.3Å; T116-L246 HydrophobicContact CG2-CD2 4.03Å; L246-Y268 HydrophobicContact CB-CD2 4.32Å; L246-Y268 HydrophobicContact CD1-CD2 4.47Å
247S93.8Very high82Confident28 Ų2861.6 Ų61.620%0.19633%0.332CS..  trans-61.5146.5165.4-67.70000110.1L8 T9 M218 P244 R245L8-S247 WeakPolarHBondContact CA-O 3.3Å; L8-S247 WeakPolarHBondContact CD1-O 3.21Å; T9-S247 PolarHBondContact N-O 2.85Å; T9-S247 PolarHBondContact OG1-N 2.9Å; M218-S247 VanDerWaalsContact CE-O 3.3Å; M218-S247 WeakPolarHBondContact CE-O 3.34Å; P244-S247 VanDerWaalsContact CD-OG 3.31Å; P244-S247 WeakPolarHBondContact CD-OG 3.28Å; P244-S247 VanDerWaalsContact O-CB 3.29Å; P244-S247 WeakPolarHBondContact O-CB 3.49Å; P244-S247 PolarHBondContact O-N 2.81Å; P244-S247 PolarHBondContact O-OG 2.04Å; R245-S247 PolarHBondContact O-N 3.14Å; R245-S247 VanDerWaalsContact O-N 3.09Å
248C94.4Very high83.8Confident25 Ų2561.1 Ų61.117%0.16932%0.324CS..EExtended strand (participates in β ladder)trans-132.2119-177.9-176.40000111.5L6 V7 L8 S263 I265L6-C248 WeakPolarHBondContact CD1-SG 3.38Å; V7-C248 CarbonylContact O-C 2.87Å; V7-C248 VanDerWaalsContact O-CA 3.32Å; V7-C248 WeakPolarHBondContact O-CA 3.39Å; L8-C248 HydrophobicContact CD1-CB 4.03Å; C248-S263 WeakPolarHBondContact CB-OG 3.4Å; C248-I265 HydrophobicContact CB-CD1 3.66Å; C248-I265 HydrophobicContact CB-CG1 3.66Å
249C94.6Very high85.5Confident18 Ų1858 Ų5812%0.12231%0.311CS..EExtended strand (participates in β ladder)trans-107.1130.1176.7175.60000109.8V7 M218 L260V7-C249 HydrophobicContact CB-CB 4.41Å; V7-C249 PolarHBondContact N-O 3.43Å; V7-C249 PolarHBondContact O-N 3.46Å; M218-C249 HydrophobicContact CE-CB 4.11Å; M218-C249 HydrophobicContact CG-CB 3.66Å; M218-C249 HydrophobicContact SD-CB 3.57Å; M218-C249 VanDerWaalsContact SD-CB 3.57Å; C249-L260 VanDerWaalsContact SG-CD2 3.53Å
250V95.2Very high87Confident6 Ų658.7 Ų58.74%0.03632%0.317CS..EExtended strand (participates in β ladder)trans-115.4121.4178.4-170.90000109.4K4 I5 L6 L260 F261K4-V250 HydrophobicContact CB-CG1 4.46Å; K4-V250 HydrophobicContact CD-CG1 4.15Å; I5-V250 WeakPolarHBondContact O-CA 3.47Å; L6-V250 HydrophobicContact CD1-CG2 3.72Å; V250-L260 CarbonylContact O-C 3.56Å; V250-L260 WeakPolarHBondContact O-CA 3.16Å; V250-F261 HydrophobicContact CB-CB 3.9Å; V250-F261 HydrophobicContact CG1-CB 3.79Å; V250-F261 PolarHBondContact O-N 2.84Å
251L95.6Very high88.4Confident0 Ų061.8 Ų61.80%033%0.329CS..EExtended strand (participates in β ladder)trans-114.9143176.2-67.4155.8000109.4K4 I5 I221 A222 L225 L226 W258 K259 L260K4-L251 CarbonylContact C-O 3.58Å; K4-L251 VanDerWaalsContact CA-O 3.3Å; K4-L251 WeakPolarHBondContact CA-O 3.22Å; K4-L251 WeakPolarHBondContact CB-O 3.37Å; I5-L251 HydrophobicContact CB-CB 4.32Å; I5-L251 PolarHBondContact N-O 3.41Å; I5-L251 PolarHBondContact O-N 3.45Å; I221-L251 HydrophobicContact CG2-CD1 4.08Å; A222-L251 HydrophobicContact CB-CD1 4.22Å; L225-L251 HydrophobicContact CD1-CD1 3.99Å; L226-L251 HydrophobicContact CD1-CD2 4.3Å; L226-L251 HydrophobicContact CD2-CD2 4.07Å; L226-L251 HydrophobicContact CG-CD2 4.09Å; L251-W258 HydrophobicContact CB-CE3 4.08Å; L251-W258 HydrophobicContact CB-CZ3 4.33Å; L251-K259 WeakPolarHBondContact CA-O 3.4Å; L251-L260 HydrophobicContact CD2-CD2 3.52Å; L251-L260 HydrophobicContact CD2-CG 4.12Å; L251-L260 HydrophobicContact CG-CD2 4.15Å
252G92.8Very high89.7Confident0 Ų064.4 Ų64.40%034%0.341CS..EExtended strand (participates in β ladder)trans-141.8140.3173.700000110.7K259G252-K259 PolarHBondContact N-O 3.31Å; G252-K259 PolarHBondContact O-N 3.5Å
253E87.8Confident90.6Very high87 Ų8762.2 Ų62.241%0.40733%0.325SS..EExtended strand (participates in β ladder)trans-89.6127.5175.7-166.5-155.3158.600109.9M1 W258M1-E253 WeakPolarHBondContact CE-O 3.23Å; E253-W258 HydrophobicContact CB-CD2 4.19Å; E253-W258 HydrophobicContact CB-CE3 4.16Å; E253-W258 HydrophobicContact CB-CH2 4.17Å; E253-W258 HydrophobicContact CB-CZ2 4.18Å; E253-W258 HydrophobicContact CB-CZ3 4.16Å; E253-W258 HydrophobicContact CG-CZ2 4.47Å
254K82.2Confident90.7Very high101 Ų10162.1 Ų62.144%0.43933%0.327SS..EExtended strand (participates in β ladder)trans-134.2124.2171.4-163.7179176.7-166.10109.3M1 G256 A257M1-K254 HydrophobicContact CE-CB 3.62Å; M1-K254 HydrophobicContact CE-CG 4.46Å; M1-K254 HydrophobicContact SD-CB 3.61Å; M1-K254 HydrophobicContact SD-CD 4.29Å; M1-K254 HydrophobicContact SD-CG 3.93Å; K254-G256 PolarHBondContact O-N 3.1Å; K254-A257 PolarHBondContact N-O 3.03Å; K254-A257 PolarHBondContact O-N 2.83Å
255E81.8Confident90.6Very high171 Ų17158.8 Ų58.880%0.79930%0.304SS*.THydrogen-bonded Turntrans55.140.5173.4-64.1157.4-15500112.3A257E255-A257 VanDerWaalsContact C-N 3.26Å; E255-A257 PolarHBondContact O-N 3.04Å
256G81.2Confident90.3Very high64 Ų6458.1 Ų58.166%0.6631%0.311SS*.THydrogen-bonded Turntrans76.44.5-17900000115.4K254K254-G256 PolarHBondContact O-N 3.1Å
257A88.9Confident89.9Confident45 Ų4563 Ų6337%0.37235%0.346SS..EExtended strand (participates in β ladder)trans-118.6135.4177.600000112K254 E255K254-A257 PolarHBondContact N-O 3.03Å; K254-A257 PolarHBondContact O-N 2.83Å; E255-A257 VanDerWaalsContact C-N 3.26Å; E255-A257 PolarHBondContact O-N 3.04Å
258W93.3Very high89.3Confident40 Ų4063.9 Ų63.915%0.15235%0.345CS..EExtended strand (participates in β ladder)trans-82.8140.9173.4-68.391.9000111.2I5 L198 F201 L225 L226 L251 E253I5-W258 HydrophobicContact CD1-CH2 3.51Å; I5-W258 HydrophobicContact CD1-CZ3 3.51Å; I5-W258 HydrophobicContact CG1-CH2 4.2Å; I5-W258 HydrophobicContact CG1-CZ3 3.98Å; L198-W258 HydrophobicContact CD2-CZ2 3.96Å; F201-W258 AromaticContact CD1-CH2 3.75Å; F201-W258 HydrophobicContact CD1-CH2 3.75Å; F201-W258 HydrophobicContact CD1-CZ2 4.13Å; F201-W258 HydrophobicContact CD2-CH2 4.09Å; F201-W258 AromaticContact CE1-CH2 3.6Å; F201-W258 HydrophobicContact CE1-CH2 3.6Å; F201-W258 HydrophobicContact CE1-CZ2 4.1Å; F201-W258 AromaticContact CE2-CH2 3.92Å; F201-W258 HydrophobicContact CE2-CH2 3.92Å; F201-W258 HydrophobicContact CE2-CZ3 4.36Å; F201-W258 AromaticContact CG-CH2 3.98Å; F201-W258 HydrophobicContact CG-CH2 3.98Å; F201-W258 AromaticContact CZ-CH2 3.67Å; F201-W258 HydrophobicContact CZ-CH2 3.67Å; F201-W258 HydrophobicContact CZ-CZ3 4.24Å; L225-W258 HydrophobicContact CB-CB 4.15Å; L225-W258 HydrophobicContact CB-CD2 3.98Å; L225-W258 HydrophobicContact CB-CG 3.79Å; L225-W258 HydrophobicContact CD1-CD2 4.13Å; L225-W258 HydrophobicContact CD1-CE3 4.06Å; L225-W258 HydrophobicContact CD1-CH2 4.27Å; L225-W258 HydrophobicContact CD1-CZ2 4.35Å; L225-W258 HydrophobicContact CD1-CZ3 4.12Å; L225-W258 HydrophobicContact CD2-CD2 4.36Å; L225-W258 HydrophobicContact CD2-CZ2 4.18Å; L225-W258 HydrophobicContact CG-CD2 4.39Å; L225-W258 WeakPolarHBondContact O-CB 3.36Å; L226-W258 HydrophobicContact CD2-CB 4.22Å; L226-W258 WeakPolarHBondContact CD2-O 3.33Å; L251-W258 HydrophobicContact CB-CE3 4.08Å; L251-W258 HydrophobicContact CB-CZ3 4.33Å; E253-W258 HydrophobicContact CB-CD2 4.19Å; E253-W258 HydrophobicContact CB-CE3 4.16Å; E253-W258 HydrophobicContact CB-CH2 4.17Å; E253-W258 HydrophobicContact CB-CZ2 4.18Å; E253-W258 HydrophobicContact CB-CZ3 4.16Å; E253-W258 HydrophobicContact CG-CZ2 4.47Å
259K93.4Very high88.6Confident111 Ų11169.2 Ų69.248%0.48338%0.376SS..EExtended strand (participates in β ladder)trans-137149.8176.7-63.1-175.5-179-179.30111L251 G252 F261L251-K259 WeakPolarHBondContact CA-O 3.4Å; G252-K259 PolarHBondContact N-O 3.31Å; G252-K259 PolarHBondContact O-N 3.5Å; K259-F261 HydrophobicContact CB-CE2 3.95Å; K259-F261 HydrophobicContact CB-CZ 4.22Å; K259-F261 VanDerWaalsContact O-CD2 3.3Å; K259-F261 WeakPolarHBondContact O-CD2 3.49Å; K259-F261 VanDerWaalsContact O-CE2 3.28Å; K259-F261 WeakPolarHBondContact O-CE2 3.17Å
260L93.3Very high87.8Confident103 Ų10373.6 Ų73.654%0.53939%0.391SS..EExtended strand (participates in β ladder)trans-79.2143.9170.7-72.6167.6000111L226 C249 V250 L251L226-L260 HydrophobicContact CD1-CD1 3.8Å; L226-L260 HydrophobicContact CD1-CD2 4.28Å; L226-L260 HydrophobicContact CD1-CG 3.79Å; L226-L260 HydrophobicContact CD2-CG 4.4Å; C249-L260 VanDerWaalsContact SG-CD2 3.53Å; V250-L260 CarbonylContact O-C 3.56Å; V250-L260 WeakPolarHBondContact O-CA 3.16Å; L251-L260 HydrophobicContact CD2-CD2 3.52Å; L251-L260 HydrophobicContact CD2-CG 4.12Å; L251-L260 HydrophobicContact CG-CD2 4.15Å
261F92Very high86.8Confident74 Ų7482.6 Ų82.633%0.32543%0.43SS..EExtended strand (participates in β ladder)trans-124.6156.6176-69-89.4000110.7M1 V250 K259 S263M1-F261 HydrophobicContact CE-CE1 4.26Å; M1-F261 HydrophobicContact CE-CE2 3.48Å; M1-F261 VanDerWaalsContact CE-CE2 3.48Å; M1-F261 HydrophobicContact CE-CZ 3.2Å; V250-F261 HydrophobicContact CB-CB 3.9Å; V250-F261 HydrophobicContact CG1-CB 3.79Å; V250-F261 PolarHBondContact O-N 2.84Å; K259-F261 HydrophobicContact CB-CE2 3.95Å; K259-F261 HydrophobicContact CB-CZ 4.22Å; K259-F261 VanDerWaalsContact O-CD2 3.3Å; K259-F261 WeakPolarHBondContact O-CD2 3.49Å; K259-F261 VanDerWaalsContact O-CE2 3.28Å; K259-F261 WeakPolarHBondContact O-CE2 3.17Å; F261-S263 PolarHBondContact O-N 2.87Å
262K90.8Very high85.6Confident200 Ų20092.5 Ų92.587%0.8747%0.467SS*.  trans-60132.6173.9-171.5175.2-179176.30110.1
263S91.2Very high84.6Confident35 Ų35100 Ų10025%0.24551%0.507CS..  trans-56137.3173.2172.10000111.3C248 F261 I265C248-S263 WeakPolarHBondContact CB-OG 3.4Å; F261-S263 PolarHBondContact O-N 2.87Å; S263-I265 WeakPolarHBondContact CB-O 3.43Å; S263-I265 PolarHBondContact O-N 2.77Å; S263-I265 VanDerWaalsContact OG-CG1 3.29Å; S263-I265 WeakPolarHBondContact OG-CG1 3.39Å; S263-I265 PolarHBondContact OG-N 3.3Å; S263-I265 VanDerWaalsContact OG-N 3.09Å; S263-I265 PolarHBondContact OG-O 2.71Å
264P88.3Confident83.5Confident31 Ų31102.2 Ų102.220%0.20152%0.517CS..SBendtrans-72.2-1917231.8-36.7000112.7L6 L90 K95 I96L6-P264 HydrophobicContact CD1-CG 3.96Å; L90-P264 HydrophobicContact CD2-CB 4.13Å; L90-P264 HydrophobicContact CD2-CG 3.6Å; K95-P264 HydrophobicContact CD-CB 4.43Å; K95-P264 VanDerWaalsContact CD-O 3.3Å; K95-P264 WeakPolarHBondContact CD-O 3.4Å; K95-P264 WeakPolarHBondContact CE-O 3.15Å; K95-P264 PolarHBondContact NZ-O 3.23Å; I96-P264 HydrophobicContact CD1-CG 4.26Å
265I87.9Confident82.6Confident9 Ų9104.6 Ų104.65%0.04653%0.528CS..SBendtrans-105.8144.417861.5174.6000111.4L8 V86 H89 L90 C248 S263L8-I265 HydrophobicContact CD1-CD1 3.74Å; V86-I265 HydrophobicContact CG1-CD1 3.94Å; V86-I265 HydrophobicContact CG2-CD1 4.13Å; H89-I265 HydrophobicContact CB-CG2 4.11Å; L90-I265 HydrophobicContact CD1-CG2 4.39Å; L90-I265 HydrophobicContact CD2-CG2 3.5Å; L90-I265 VanDerWaalsContact CD2-CG2 3.5Å; L90-I265 HydrophobicContact CG-CG2 3.56Å; C248-I265 HydrophobicContact CB-CD1 3.66Å; C248-I265 HydrophobicContact CB-CG1 3.66Å; S263-I265 WeakPolarHBondContact CB-O 3.43Å; S263-I265 PolarHBondContact O-N 2.77Å; S263-I265 VanDerWaalsContact OG-CG1 3.29Å; S263-I265 WeakPolarHBondContact OG-CG1 3.39Å; S263-I265 PolarHBondContact OG-N 3.3Å; S263-I265 VanDerWaalsContact OG-N 3.09Å; S263-I265 PolarHBondContact OG-O 2.71Å
266P85Confident81.3Confident66 Ų6699.3 Ų99.343%0.42951%0.507SS..PPolyproline II helixtrans-64.7158.1169.230.6-34.5000110.5
267S84.2Confident80.2Confident110 Ų11099.4 Ų99.477%0.76949%0.493SS*.PPolyproline II helixtrans-69.7135.9169.9-58.70000110.2
268Y81.8Confident78.5Confident45 Ų45103.3 Ų103.318%0.17650%0.498CS..PPolyproline II helixtrans-83.5124.2172.3-79.6-96.9000109.9T82 D85 V86 H89 L246T82-Y268 HydrophobicContact CG2-CD1 4.45Å; D85-Y268 VanDerWaalsContact C-OH 3.29Å; D85-Y268 HydrophobicContact CB-CE1 4.3Å; D85-Y268 WeakPolarHBondContact CB-OH 3.08Å; D85-Y268 WeakPolarHBondContact OD2-CE1 3.36Å; D85-Y268 VanDerWaalsContact OD2-CZ 3.25Å; D85-Y268 PolarHBondContact OD2-OH 3.27Å; V86-Y268 HydrophobicContact CG2-CD2 4.15Å; V86-Y268 HydrophobicContact CG2-CE2 3.4Å; V86-Y268 VanDerWaalsContact CG2-CE2 3.4Å; V86-Y268 PolarHBondContact N-OH 3.25Å; H89-Y268 PolarHBondContact ND1-OH 2.85Å; L246-Y268 HydrophobicContact CB-CD2 4.32Å; L246-Y268 HydrophobicContact CD1-CD2 4.47Å
269V79.8Confident76.4Confident138 Ų138107.9 Ų107.984%0.83653%0.525SS*.  trans-133114.6177-175.50000107.8
270Y76.8Confident74.1Confident109 Ų109105.3 Ų105.343%0.42752%0.516SS..  trans-134.4153.8173.659.3-86.1000109.9E12 I78E12-Y270 PolarHBondContact OE2-OH 2.97Å; I78-Y270 HydrophobicContact CG2-CE2 4.31Å
271K74.4Confident71.5Confident196 Ų196101.3 Ų101.385%0.85250%0.497SS*.PPolyproline II helixtrans-83.2148.9176.3-68.4-174177.9-177.40109.3N273K271-N273 PolarHBondContact O-N 3.33Å
272R71.5Confident69.1Low208 Ų208101 Ų10179%0.78550%0.504SS*.PPolyproline II helixtrans-61.3134170-73-174.4-79.7174.6-3.8109.3
273N71.1Confident66.7Low156 Ų15695.4 Ų95.483%0.83450%0.495SS*.PPolyproline II helixtrans-96.4125.4165-16615.8000107.6K271K271-N273 PolarHBondContact O-N 3.33Å
274H65.5Low64.2Low135 Ų13598 Ų9863%0.62551%0.505SS*.PPolyproline II helixtrans-86.5149.3-176.7-70.9-84.4000110.2V276H274-V276 PolarHBondContact O-N 2.93Å
275F62.8Low61.6Low151 Ų151100.9 Ų100.966%0.66252%0.516SS*.PPolyproline II helixtrans-57.5131.1168.7-179-100.7000109.5D277F275-D277 HydrophobicContact CD1-CB 4.39Å; F275-D277 HydrophobicContact CE1-CB 3.88Å
276V54.3Low59.3Low60 Ų60102.3 Ų102.336%0.36453%0.533SS..  trans-107.6104.6177.1-179.10000108H274 W278H274-V276 PolarHBondContact O-N 2.93Å; V276-W278 HydrophobicContact CG1-CD2 3.87Å; V276-W278 HydrophobicContact CG1-CE3 3.92Å; V276-W278 HydrophobicContact CG1-CH2 4.11Å; V276-W278 HydrophobicContact CG1-CZ2 4.05Å; V276-W278 HydrophobicContact CG1-CZ3 4.05Å; V276-W278 PolarHBondContact O-N 2.79Å
277D57.2Low57.3Low66 Ų66106.5 Ų106.535%0.35354%0.54SS..  trans-80.8106.6163.9-174.9-21.4000108.3F275 N279 L280 C281F275-D277 HydrophobicContact CD1-CB 4.39Å; F275-D277 HydrophobicContact CE1-CB 3.88Å; D277-N279 PolarHBondContact O-N 3.06Å; D277-N279 WeakPolarHBondContact OD1-CA 3.5Å; D277-N279 VanDerWaalsContact OD1-CB 3.3Å; D277-N279 WeakPolarHBondContact OD1-CB 3.01Å; D277-N279 PolarHBondContact OD1-N 3.47Å; D277-L280 HydrophobicContact CB-CB 3.79Å; D277-L280 PolarHBondContact O-N 3.02Å; D277-L280 PolarHBondContact OD1-N 2.8Å; D277-C281 WeakPolarHBondContact O-CB 3.02Å; D277-C281 PolarHBondContact O-N 3.15Å
278W53.4Low54.9Low127 Ų127109.5 Ų109.548%0.48154%0.539SS..Hα-helixtrans-62.5-30.4179.3-69.6115.7000113.1V276 S282 C289 F291V276-W278 HydrophobicContact CG1-CD2 3.87Å; V276-W278 HydrophobicContact CG1-CE3 3.92Å; V276-W278 HydrophobicContact CG1-CH2 4.11Å; V276-W278 HydrophobicContact CG1-CZ2 4.05Å; V276-W278 HydrophobicContact CG1-CZ3 4.05Å; V276-W278 PolarHBondContact O-N 2.79Å; W278-S282 WeakPolarHBondContact O-CB 3.38Å; W278-S282 PolarHBondContact O-N 3.38Å; W278-S282 PolarHBondContact O-OG 3.28Å; W278-C289 HydrophobicContact CZ3-CB 4.02Å; W278-C289 VanDerWaalsContact CZ3-SG 3.52Å; W278-F291 HydrophobicContact CH2-CB 4.38Å
279N49Very low52.6Low135 Ų135108 Ų10872%0.72254%0.535SS*.Hα-helixtrans-70.8-43.6176.7-63.3-40.9000110.1D277 S282 A283D277-N279 PolarHBondContact O-N 3.06Å; D277-N279 WeakPolarHBondContact OD1-CA 3.5Å; D277-N279 VanDerWaalsContact OD1-CB 3.3Å; D277-N279 WeakPolarHBondContact OD1-CB 3.01Å; D277-N279 PolarHBondContact OD1-N 3.47Å; N279-S282 PolarHBondContact O-N 2.81Å; N279-A283 VanDerWaalsContact O-CB 3.31Å; N279-A283 WeakPolarHBondContact O-CB 3.48Å; N279-A283 PolarHBondContact O-N 3.49Å
280L45.7Very low50.4Low58 Ų58106.5 Ų106.530%0.30453%0.528SS..Hα-helixtrans-69.7-41.7177.1-17364.1000112.1D277 S282 A283 I284D277-L280 HydrophobicContact CB-CB 3.79Å; D277-L280 PolarHBondContact O-N 3.02Å; D277-L280 PolarHBondContact OD1-N 2.8Å; L280-S282 VanDerWaalsContact C-N 3.3Å; L280-S282 PolarHBondContact O-N 3.26Å; L280-A283 PolarHBondContact O-N 3.18Å; L280-A283 VanDerWaalsContact O-N 3.11Å; L280-I284 HydrophobicContact CD1-CD1 3.82Å; L280-I284 HydrophobicContact CD1-CG1 4.06Å; L280-I284 HydrophobicContact CD2-CD1 4.18Å; L280-I284 HydrophobicContact CG-CD1 3.65Å; L280-I284 HydrophobicContact CG-CG1 4.22Å; L280-I284 WeakPolarHBondContact O-CB 3.12Å; L280-I284 VanDerWaalsContact O-CG1 3.31Å; L280-I284 WeakPolarHBondContact O-CG1 3.47Å; L280-I284 PolarHBondContact O-N 3.41Å
281C39.6Very low48.2Very low19 Ų19109 Ų10913%0.12854%0.542CS..Hα-helixtrans-62.6-41.3176.1-162.10000111.1D277 A283 I284 H285 C289D277-C281 WeakPolarHBondContact O-CB 3.02Å; D277-C281 PolarHBondContact O-N 3.15Å; C281-A283 VanDerWaalsContact C-N 3.3Å; C281-A283 PolarHBondContact O-N 3.42Å; C281-I284 PolarHBondContact O-N 2.73Å; C281-H285 WeakPolarHBondContact O-CB 2.99Å; C281-H285 PolarHBondContact O-N 2.77Å; C281-C289 HydrophobicContact CB-CB 4.11Å; C281-C289 WeakPolarHBondContact CB-SG 3.34Å; C281-C289 VanDerWaalsContact SG-CA 3.57Å; C281-C289 WeakPolarHBondContact SG-CB 3.24Å; C281-C289 CovalentContact SG-SG 2.02Å; C281-C289 PolarHBondContact SG-SG 2.94Å
282S41.5Very low46Very low68 Ų68106 Ų10648%0.47653%0.531SS..Hα-helixtrans-65.2-33.1173.9-62.30000112.4W278 N279 L280 G286W278-S282 WeakPolarHBondContact O-CB 3.38Å; W278-S282 PolarHBondContact O-N 3.38Å; W278-S282 PolarHBondContact O-OG 3.28Å; N279-S282 PolarHBondContact O-N 2.81Å; L280-S282 VanDerWaalsContact C-N 3.3Å; L280-S282 PolarHBondContact O-N 3.26Å; S282-G286 WeakPolarHBondContact CA-O 3.41Å; S282-G286 WeakPolarHBondContact O-CA 3.31Å; S282-G286 PolarHBondContact O-N 3.15Å; S282-G286 VanDerWaalsContact O-N 3.12Å
283A39.7Very low43.7Very low82 Ų82104.7 Ų104.768%0.67854%0.536SS*.Hα-helixtrans-74.3-40.8176.800000112.8N279 L280 C281N279-A283 VanDerWaalsContact O-CB 3.31Å; N279-A283 WeakPolarHBondContact O-CB 3.48Å; N279-A283 PolarHBondContact O-N 3.49Å; L280-A283 PolarHBondContact O-N 3.18Å; L280-A283 VanDerWaalsContact O-N 3.11Å; C281-A283 VanDerWaalsContact C-N 3.3Å; C281-A283 PolarHBondContact O-N 3.42Å
284I37.9Very low41.5Very low88 Ų88101.3 Ų101.345%0.45152%0.521SS..Hα-helixtrans-79.5-44-177-65.7174000111.7L280 C281L280-I284 HydrophobicContact CD1-CD1 3.82Å; L280-I284 HydrophobicContact CD1-CG1 4.06Å; L280-I284 HydrophobicContact CD2-CD1 4.18Å; L280-I284 HydrophobicContact CG-CD1 3.65Å; L280-I284 HydrophobicContact CG-CG1 4.22Å; L280-I284 WeakPolarHBondContact O-CB 3.12Å; L280-I284 VanDerWaalsContact O-CG1 3.31Å; L280-I284 WeakPolarHBondContact O-CG1 3.47Å; L280-I284 PolarHBondContact O-N 3.41Å; C281-I284 PolarHBondContact O-N 2.73Å
285H34.4Very low39.7Very low93 Ų9399.9 Ų99.943%0.43152%0.517SS..Hα-helixtrans-107.21.4-171.7-64.6-69.3000113.3C281 R287 F288C281-H285 WeakPolarHBondContact O-CB 2.99Å; C281-H285 PolarHBondContact O-N 2.77Å; H285-R287 PolarHBondContact O-N 3.16Å; H285-F288 HydrophobicContact CB-CB 4.25Å; H285-F288 WeakPolarHBondContact CB-O 3.48Å; H285-F288 WeakPolarHBondContact O-CB 3.03Å; H285-F288 PolarHBondContact O-N 3.3Å
286G40.8Very low38.1Very low39 Ų3996.2 Ų96.240%0.40250%0.504SS..THydrogen-bonded Turntrans55.7-138.5-164.800000109.8S282 F288S282-G286 WeakPolarHBondContact CA-O 3.41Å; S282-G286 WeakPolarHBondContact O-CA 3.31Å; S282-G286 PolarHBondContact O-N 3.15Å; S282-G286 VanDerWaalsContact O-N 3.12Å; G286-F288 PolarHBondContact O-N 3.44Å; G286-F288 VanDerWaalsContact O-N 3.11Å
287R42.1Very low37Very low153 Ų15395.9 Ų95.958%0.57750%0.499SS*.THydrogen-bonded Turntrans-71.76.5174.7-64.5-172.6-170.8173.93.8114.9H285 C289H285-R287 PolarHBondContact O-N 3.16Å; R287-C289 PolarHBondContact O-N 3.45Å
288F34.6Very low35.9Very low174 Ų174103.2 Ų103.276%0.76352%0.522SS*.  trans-97.445.7-178.2-74.9-85.8000113.2H285 G286 P290H285-F288 HydrophobicContact CB-CB 4.25Å; H285-F288 WeakPolarHBondContact CB-O 3.48Å; H285-F288 WeakPolarHBondContact O-CB 3.03Å; H285-F288 PolarHBondContact O-N 3.3Å; G286-F288 PolarHBondContact O-N 3.44Å; G286-F288 VanDerWaalsContact O-N 3.11Å; F288-P290 WeakPolarHBondContact O-CD 3.36Å
289C33.6Very low35.1Very low13 Ų1398.7 Ų98.79%0.08851%0.511CS..  trans-76.7117.3165.6-1510000108.1W278 C281 R287 F291W278-C289 HydrophobicContact CZ3-CB 4.02Å; W278-C289 VanDerWaalsContact CZ3-SG 3.52Å; C281-C289 HydrophobicContact CB-CB 4.11Å; C281-C289 WeakPolarHBondContact CB-SG 3.34Å; C281-C289 VanDerWaalsContact SG-CA 3.57Å; C281-C289 WeakPolarHBondContact SG-CB 3.24Å; C281-C289 CovalentContact SG-SG 2.02Å; C281-C289 PolarHBondContact SG-SG 2.94Å; R287-C289 PolarHBondContact O-N 3.45Å; C289-F291 PolarHBondContact O-N 2.74Å
290P31.9Very low34.7Very low107 Ų10793.6 Ų93.670%0.69549%0.491SS*.THydrogen-bonded Turntrans-6812-167.3-20.433.2000116.8F288F288-P290 WeakPolarHBondContact O-CD 3.36Å
291F32Very low34.6Very low162 Ų16294.1 Ų94.171%0.71149%0.49SS*.THydrogen-bonded Turntrans-12920.9-170.1-70.2-79.3000114W278 C289 M293W278-F291 HydrophobicContact CH2-CB 4.38Å; C289-F291 PolarHBondContact O-N 2.74Å; F291-M293 PolarHBondContact O-N 2.87Å
292E26.6Very low34.7Very low131 Ų13197.9 Ų97.961%0.61250%0.502SS*.  trans-73.7115176.5-100.8-171.9163.800112.7V294E292-V294 PolarHBondContact O-N 2.83Å
293M24.7Very low34.7Very low181 Ų18199.2 Ų99.289%0.89250%0.503SS*.  trans-66.1115.9157.3-73.7171.555.700109.6F291F291-M293 PolarHBondContact O-N 2.87Å
294V23.4Very low35.3Very low86 Ų8698 Ų9852%0.52150%0.498SS..  trans-22.9133.9165.5-174.20000116.1E292 E315E292-V294 PolarHBondContact O-N 2.83Å; V294-E315 HydrophobicContact CG1-CG 3.91Å; V294-E315 HydrophobicContact CG2-CG 4.4Å; V294-E315 WeakPolarHBondContact CG2-OE1 3.44Å
295L29.6Very low35.9Very low104 Ų104100 Ų10055%0.54551%0.51SS..BIsolated β-bridgetrans-175.9100.9156.7-98.6165.4000113.4K312 F313L295-K312 HydrophobicContact CB-CG 3.93Å; L295-K312 HydrophobicContact CD2-CD 4.3Å; L295-K312 VanDerWaalsContact CD2-CE 3.43Å; L295-K312 HydrophobicContact CD2-CG 4.05Å; L295-K312 CarbonylContact O-C 3.58Å; L295-K312 WeakPolarHBondContact O-CA 3.36Å; L295-K312 WeakPolarHBondContact O-CB 3.46Å; L295-K312 WeakPolarHBondContact O-CG 3.32Å; L295-F313 CarbonylContact C-O 3.55Å; L295-F313 CarbonylContact O-C 3.56Å; L295-F313 WeakPolarHBondContact O-CA 3.49Å; L295-F313 PolarHBondContact O-N 2.69Å
296D28.8Very low36.2Very low75 Ų75103.2 Ų103.240%0.40152%0.518SS..  trans-11.9136.3167.5157.446000132.5K312 F313D296-K312 CarbonylContact C-O 3.54Å; D296-K312 VanDerWaalsContact C-O 3.26Å; D296-K312 HydrophobicContact CB-CD 3.69Å; D296-K312 HydrophobicContact CB-CG 4Å; D296-K312 CarbonylContact O-C 3.48Å; D296-K312 WeakPolarHBondContact O-CA 3Å; D296-K312 WeakPolarHBondContact O-CB 3.43Å; D296-K312 WeakPolarHBondContact O-CD 3.49Å; D296-K312 WeakPolarHBondContact O-CG 3.46Å; D296-K312 IonicContact OD2-NZ 3.44Å; D296-K312 PolarHBondContact OD2-NZ 3.46Å; D296-F313 WeakPolarHBondContact CA-O 3.31Å; D296-F313 PolarHBondContact N-O 2.98Å
297Q31.4Very low36.4Very low52 Ų52101.8 Ų101.824%0.24350%0.502CS..  trans-105.235.5-160.3-150.6175.756.600125.2K312 P314Q297-K312 WeakPolarHBondContact CA-O 3.41Å; Q297-K312 WeakPolarHBondContact CB-O 3.37Å; Q297-K312 WeakPolarHBondContact CG-O 3.42Å; Q297-K312 PolarHBondContact N-O 3.48Å; Q297-P314 HydrophobicContact CB-CB 3.94Å; Q297-P314 VanDerWaalsContact CB-CD 3.44Å; Q297-P314 HydrophobicContact CB-CG 3.5Å; Q297-P314 HydrophobicContact CG-CG 4.19Å; Q297-P314 VanDerWaalsContact OE1-CD 3.27Å
298R33.6Very low36.5Very low221 Ų22196.6 Ų96.683%0.83448%0.482SS*.  trans-13631.1-167.5-54.5-172.6-156.6160.88.4120.4
299A36.5Very low36.8Very low31 Ų3190.8 Ų90.826%0.25646%0.457SS..EExtended strand (participates in β ladder)trans-122119.1174.400000113V310A299-V310 HydrophobicContact CB-CB 3.72Å; A299-V310 HydrophobicContact CB-CG1 4.43Å; A299-V310 HydrophobicContact CB-CG2 3.79Å; A299-V310 WeakPolarHBondContact O-CA 3.46Å; A299-V310 VanDerWaalsContact O-CB 3.31Å; A299-V310 WeakPolarHBondContact O-CB 3Å; A299-V310 PolarHBondContact O-N 3.12Å
300G39.8Very low37Very low29 Ų2992 Ų9230%0.29947%0.465SS..EExtended strand (participates in β ladder)trans-119.8140.2162.100000108.6Y308G300-Y308 CarbonylContact C-O 3.59Å; G300-Y308 VanDerWaalsContact CA-O 3.25Å; G300-Y308 WeakPolarHBondContact CA-O 3.44Å
301F44.1Very low37Very low68 Ų6890.1 Ų90.130%0.29845%0.451SS..EExtended strand (participates in β ladder)trans-139.7156179.563.8-88.3000110.7I303 Y308 V310 V407F301-I303 HydrophobicContact CD2-CD1 4.29Å; F301-I303 HydrophobicContact CD2-CG1 4Å; F301-I303 HydrophobicContact CE2-CD1 3.73Å; F301-I303 HydrophobicContact CE2-CG1 3.94Å; F301-Y308 HydrophobicContact CD2-CD2 4.45Å; F301-Y308 HydrophobicContact CE2-CD2 4.13Å; F301-Y308 AromaticContact CE2-CG 3.96Å; F301-Y308 HydrophobicContact CE2-CG 3.96Å; F301-Y308 HydrophobicContact CZ-CG 4.23Å; F301-Y308 PolarHBondContact N-O 3.37Å; F301-Y308 WeakPolarHBondContact O-CA 3.48Å; F301-Y308 WeakPolarHBondContact O-CB 3.15Å; F301-Y308 PolarHBondContact O-N 3.33Å; F301-V310 HydrophobicContact CD1-CG2 3.77Å; F301-V310 HydrophobicContact CE1-CG2 3.51Å; F301-V407 HydrophobicContact CZ-CG1 4.23Å
302R42.5Very low36.9Very low98 Ų9886.2 Ų86.237%0.3743%0.434SS..EExtended strand (participates in β ladder)trans-113.4131.7-176.2177.6179.2158.9-178-3.7109.6G304 R306 S338R302-G304 WeakPolarHBondContact CG-O 3.47Å; R302-G304 PolarHBondContact NE-O 3.43Å; R302-R306 WeakPolarHBondContact CA-O 3.42Å; R302-S338 WeakPolarHBondContact CB-OG 3.31Å
303I41.4Very low37.1Very low97 Ų9784 Ų8450%0.49742%0.422SS..EExtended strand (participates in β ladder)trans-119.3110.1169.2-54.9176.3000107.3F301 D305 R306 Y308F301-I303 HydrophobicContact CD2-CD1 4.29Å; F301-I303 HydrophobicContact CD2-CG1 4Å; F301-I303 HydrophobicContact CE2-CD1 3.73Å; F301-I303 HydrophobicContact CE2-CG1 3.94Å; I303-D305 PolarHBondContact O-N 3.11Å; I303-R306 PolarHBondContact N-O 3.25Å; I303-R306 PolarHBondContact O-N 2.79Å; I303-R306 VanDerWaalsContact O-N 3.09Å; I303-Y308 HydrophobicContact CB-CD2 4.13Å; I303-Y308 HydrophobicContact CB-CE2 3.68Å; I303-Y308 HydrophobicContact CD1-CD2 4.21Å; I303-Y308 HydrophobicContact CD1-CE2 4.07Å; I303-Y308 HydrophobicContact CG1-CD2 3.99Å; I303-Y308 HydrophobicContact CG1-CE2 3.96Å
304G51.7Low37.3Very low55 Ų5577.5 Ų77.557%0.56739%0.394SS*.THydrogen-bonded Turntrans60.6-124.3-173.900000112R302R302-G304 WeakPolarHBondContact CG-O 3.47Å; R302-G304 PolarHBondContact NE-O 3.43Å
305D49.5Very low37.5Very low132 Ų13280 Ų8071%0.70640%0.399SS*.THydrogen-bonded Turntrans-92.17.4177.2-64.1-23.4000113.4I303I303-D305 PolarHBondContact O-N 3.11Å
306R42Very low37.3Very low160 Ų16081 Ų8160%0.60441%0.405SS*.EExtended strand (participates in β ladder)trans-113133.2-176.2-61.9-173.7-168.8-175.25.3110.7R302 I303 Y308R302-R306 WeakPolarHBondContact CA-O 3.42Å; I303-R306 PolarHBondContact N-O 3.25Å; I303-R306 PolarHBondContact O-N 2.79Å; I303-R306 VanDerWaalsContact O-N 3.09Å; R306-Y308 HydrophobicContact CB-CE2 3.64Å; R306-Y308 WeakPolarHBondContact O-CD2 3.39Å; R306-Y308 WeakPolarHBondContact O-CE2 3.34Å
307C45.4Very low37.2Very low8 Ų885.3 Ų85.35%0.05442%0.421CS..EExtended strand (participates in β ladder)trans-97.8140.7176.4-79.20000110.6C335 F410C307-C335 HydrophobicContact CB-CB 3.86Å; C307-C335 WeakPolarHBondContact CB-SG 3.12Å; C307-C335 WeakPolarHBondContact SG-CB 3.42Å; C307-C335 CovalentContact SG-SG 2.02Å; C307-C335 PolarHBondContact SG-SG 3.38Å; C307-F410 HydrophobicContact CB-CD1 4.28Å; C307-F410 WeakPolarHBondContact O-CB 3.43Å; C307-F410 PolarHBondContact O-N 3.25Å; C307-F410 VanDerWaalsContact O-N 3.12Å
308Y43.7Very low36.9Very low45 Ų4589.9 Ų89.918%0.17645%0.447CS..EExtended strand (participates in β ladder)trans-129141.5-177.1-63.3-88.2000108.6G300 F301 I303 R306 V407 P409G300-Y308 CarbonylContact C-O 3.59Å; G300-Y308 VanDerWaalsContact CA-O 3.25Å; G300-Y308 WeakPolarHBondContact CA-O 3.44Å; F301-Y308 HydrophobicContact CD2-CD2 4.45Å; F301-Y308 HydrophobicContact CE2-CD2 4.13Å; F301-Y308 AromaticContact CE2-CG 3.96Å; F301-Y308 HydrophobicContact CE2-CG 3.96Å; F301-Y308 HydrophobicContact CZ-CG 4.23Å; F301-Y308 PolarHBondContact N-O 3.37Å; F301-Y308 WeakPolarHBondContact O-CA 3.48Å; F301-Y308 WeakPolarHBondContact O-CB 3.15Å; F301-Y308 PolarHBondContact O-N 3.33Å; I303-Y308 HydrophobicContact CB-CD2 4.13Å; I303-Y308 HydrophobicContact CB-CE2 3.68Å; I303-Y308 HydrophobicContact CD1-CD2 4.21Å; I303-Y308 HydrophobicContact CD1-CE2 4.07Å; I303-Y308 HydrophobicContact CG1-CD2 3.99Å; I303-Y308 HydrophobicContact CG1-CE2 3.96Å; R306-Y308 HydrophobicContact CB-CE2 3.64Å; R306-Y308 WeakPolarHBondContact O-CD2 3.39Å; R306-Y308 WeakPolarHBondContact O-CE2 3.34Å; Y308-V407 HydrophobicContact CD1-CG1 3.36Å; Y308-V407 HydrophobicContact CE1-CG1 4.06Å; Y308-V407 HydrophobicContact CG-CG1 4.11Å; Y308-P409 HydrophobicContact CE1-CB 4.37Å
309Q41.5Very low36.5Very low51 Ų5187.8 Ų87.824%0.23844%0.444CS..EExtended strand (participates in β ladder)trans-117.9123.5175.4-170.1176.66.900108.7V311Q309-V311 HydrophobicContact CG-CG2 4.29Å; Q309-V311 PolarHBondContact O-N 2.9Å
310V36.2Very low35.9Very low39 Ų3992 Ų9224%0.23647%0.466CS..EExtended strand (participates in β ladder)trans-73.9108.9161.9-175.30000106.3A299 F301A299-V310 HydrophobicContact CB-CB 3.72Å; A299-V310 HydrophobicContact CB-CG1 4.43Å; A299-V310 HydrophobicContact CB-CG2 3.79Å; A299-V310 WeakPolarHBondContact O-CA 3.46Å; A299-V310 VanDerWaalsContact O-CB 3.31Å; A299-V310 WeakPolarHBondContact O-CB 3Å; A299-V310 PolarHBondContact O-N 3.12Å; F301-V310 HydrophobicContact CD1-CG2 3.77Å; F301-V310 HydrophobicContact CE1-CG2 3.51Å
311V32Very low35.2Very low68 Ų6899.1 Ų99.141%0.41249%0.492SS..  trans-91.6115.1175.3-174.70000107.4Q309 F313Q309-V311 HydrophobicContact CG-CG2 4.29Å; Q309-V311 PolarHBondContact O-N 2.9Å; V311-F313 HydrophobicContact CG1-CD2 3.85Å; V311-F313 HydrophobicContact CG1-CE2 3.21Å; V311-F313 HydrophobicContact CG1-CZ 3.85Å
312K30Very low34.6Very low80 Ų8099.6 Ų99.635%0.34850%0.496SS..  trans-139.7137.2171.3179-153.9-178.4-159099.6L295 D296 Q297L295-K312 HydrophobicContact CB-CG 3.93Å; L295-K312 HydrophobicContact CD2-CD 4.3Å; L295-K312 VanDerWaalsContact CD2-CE 3.43Å; L295-K312 HydrophobicContact CD2-CG 4.05Å; L295-K312 CarbonylContact O-C 3.58Å; L295-K312 WeakPolarHBondContact O-CA 3.36Å; L295-K312 WeakPolarHBondContact O-CB 3.46Å; L295-K312 WeakPolarHBondContact O-CG 3.32Å; D296-K312 CarbonylContact C-O 3.54Å; D296-K312 VanDerWaalsContact C-O 3.26Å; D296-K312 HydrophobicContact CB-CD 3.69Å; D296-K312 HydrophobicContact CB-CG 4Å; D296-K312 CarbonylContact O-C 3.48Å; D296-K312 WeakPolarHBondContact O-CA 3Å; D296-K312 WeakPolarHBondContact O-CB 3.43Å; D296-K312 WeakPolarHBondContact O-CD 3.49Å; D296-K312 WeakPolarHBondContact O-CG 3.46Å; D296-K312 IonicContact OD2-NZ 3.44Å; D296-K312 PolarHBondContact OD2-NZ 3.46Å; Q297-K312 WeakPolarHBondContact CA-O 3.41Å; Q297-K312 WeakPolarHBondContact CB-O 3.37Å; Q297-K312 WeakPolarHBondContact CG-O 3.42Å; Q297-K312 PolarHBondContact N-O 3.48Å
313F31Very low34Very low84 Ų8499.7 Ų99.737%0.36850%0.504SS..BIsolated β-bridgetrans-103.4137.3179.8-73.6-97.9000113.3L295 D296 V311L295-F313 CarbonylContact C-O 3.55Å; L295-F313 CarbonylContact O-C 3.56Å; L295-F313 WeakPolarHBondContact O-CA 3.49Å; L295-F313 PolarHBondContact O-N 2.69Å; D296-F313 WeakPolarHBondContact CA-O 3.31Å; D296-F313 PolarHBondContact N-O 2.98Å; V311-F313 HydrophobicContact CG1-CD2 3.85Å; V311-F313 HydrophobicContact CG1-CE2 3.21Å; V311-F313 HydrophobicContact CG1-CZ 3.85Å
314P29.9Very low33.7Very low45 Ų45103.2 Ų103.229%0.29251%0.511SS..PPolyproline II helixtrans-94.1141.9-163.835-18.9000111.7Q297Q297-P314 HydrophobicContact CB-CB 3.94Å; Q297-P314 VanDerWaalsContact CB-CD 3.44Å; Q297-P314 HydrophobicContact CB-CG 3.5Å; Q297-P314 HydrophobicContact CG-CG 4.19Å; Q297-P314 VanDerWaalsContact OE1-CD 3.27Å
315E26.5Very low33.2Very low137 Ų137110.4 Ų110.464%0.6452%0.521SS*.SBendtrans-69.7134.9161.8-69.7-178141.900110V294V294-E315 HydrophobicContact CG1-CG 3.91Å; V294-E315 HydrophobicContact CG2-CG 4.4Å; V294-E315 WeakPolarHBondContact CG2-OE1 3.44Å
316N26.9Very low32.9Very low125 Ų125105.6 Ų105.667%0.66850%0.498SS*.SBendtrans86.2105.8171.1-67.5-48.1000119.5
317K25.4Very low32.9Very low167 Ų167103.4 Ų103.473%0.72649%0.489SS*.  trans72.4122.1130.7-62.1-176-178-179.10118.5
318N24.7Very low32.9Very low148 Ų148105.6 Ų105.679%0.79150%0.498SS*.  trans69.790.7161-56.1-16.8000115.5
319F26.5Very low33.2Very low176 Ų176108.7 Ų108.777%0.77252%0.515SS*.  trans-130136161.8-75.5-77.8000114.1
320V24Very low33.5Very low119 Ų119109.3 Ų109.372%0.72152%0.519SS*.  trans-77.4141.1-168.8174.20000109.4M322V320-M322 PolarHBondContact O-N 3.41Å
321E25.3Very low34Very low180 Ų180108.3 Ų108.384%0.84152%0.516SS*.  trans-61.8101.5173-140178.3-166.700109.4
322M29.7Very low35Very low78 Ų78111.6 Ų111.638%0.38452%0.521SS..  trans-99.9121.8175.8-74-178.779.700108.6V320 S326 W327 L330V320-M322 PolarHBondContact O-N 3.41Å; M322-S326 WeakPolarHBondContact CE-O 3.38Å; M322-W327 VanDerWaalsContact O-CD1 3.29Å; M322-L330 HydrophobicContact CE-CB 4.37Å
323N31.2Very low36.2Very low100 Ų100114 Ų11454%0.53553%0.532SS..  trans-69.7168.3175.963.847.1000111.4R325 S326 W327N323-R325 PolarHBondContact O-N 3.46Å; N323-R325 WeakPolarHBondContact OD1-CA 3.15Å; N323-R325 VanDerWaalsContact OD1-CB 3.25Å; N323-R325 WeakPolarHBondContact OD1-CB 3.25Å; N323-R325 PolarHBondContact OD1-N 2.91Å; N323-R325 VanDerWaalsContact OD1-N 3.08Å; N323-S326 WeakPolarHBondContact O-CB 3.39Å; N323-S326 PolarHBondContact O-N 2.95Å; N323-S326 PolarHBondContact OD1-N 3.45Å; N323-S326 PolarHBondContact OD1-OG 3.03Å; N323-W327 PolarHBondContact O-N 3.21Å
324R34.9Very low36.9Very low171 Ų171113.3 Ų113.365%0.64553%0.532SS*.Hα-helixtrans-50.7-32.9-179.7-170.2177.4-179.7172.75.9113.4H328 E418R324-H328 WeakPolarHBondContact O-CB 3.45Å; R324-H328 PolarHBondContact O-N 2.74Å; R324-H328 VanDerWaalsContact O-N 3.09Å; R324-E418 IonicContact CZ-OE1 3.5Å; R324-E418 IonicContact NH2-OE1 3.92Å; R324-E418 PolarHBondContact NH2-OE1 3.26Å
325R41.9Very low37.9Very low206 Ų206111.8 Ų111.878%0.77752%0.522SS*.Hα-helixtrans-68.8-47174.9-94.8-177.5-174.2174.22.1112N323 W327 H328 E329N323-R325 PolarHBondContact O-N 3.46Å; N323-R325 WeakPolarHBondContact OD1-CA 3.15Å; N323-R325 VanDerWaalsContact OD1-CB 3.25Å; N323-R325 WeakPolarHBondContact OD1-CB 3.25Å; N323-R325 PolarHBondContact OD1-N 2.91Å; N323-R325 VanDerWaalsContact OD1-N 3.08Å; R325-W327 VanDerWaalsContact C-N 3.3Å; R325-W327 PolarHBondContact O-N 2.92Å; R325-H328 WeakPolarHBondContact O-CB 3.15Å; R325-H328 PolarHBondContact O-N 3.21Å; R325-E329 PolarHBondContact O-N 2.82Å
326S42.5Very low39.2Very low31 Ų31111 Ų11122%0.21752%0.522CS..Hα-helixtrans-65.2-34.4179.6-55.70000112M322 N323 E329 L330M322-S326 WeakPolarHBondContact CE-O 3.38Å; N323-S326 WeakPolarHBondContact O-CB 3.39Å; N323-S326 PolarHBondContact O-N 2.95Å; N323-S326 PolarHBondContact OD1-N 3.45Å; N323-S326 PolarHBondContact OD1-OG 3.03Å; S326-E329 PolarHBondContact O-N 2.02Å; S326-L330 WeakPolarHBondContact O-CB 3.29Å; S326-L330 PolarHBondContact O-N 3.17Å
327W40.9Very low40.1Very low114 Ų114112.2 Ų112.243%0.43252%0.524SS..Hα-helixtrans-66.4-43.1170.8-93.8100.2000113M322 N323 R325 E329 L330 G331M322-W327 VanDerWaalsContact O-CD1 3.29Å; N323-W327 PolarHBondContact O-N 3.21Å; R325-W327 VanDerWaalsContact C-N 3.3Å; R325-W327 PolarHBondContact O-N 2.92Å; W327-E329 VanDerWaalsContact C-N 3.34Å; W327-L330 PolarHBondContact O-N 2.85Å; W327-G331 PolarHBondContact O-N 3.03Å
328H45.6Very low41Very low53 Ų53105.4 Ų105.425%0.24550%0.497CS..Hα-helixtrans-61.1-41.8173-100.1-125.1000112.1R324 R325 R332 G415R324-H328 WeakPolarHBondContact O-CB 3.45Å; R324-H328 PolarHBondContact O-N 2.74Å; R324-H328 VanDerWaalsContact O-N 3.09Å; R325-H328 WeakPolarHBondContact O-CB 3.15Å; R325-H328 PolarHBondContact O-N 3.21Å; H328-R332 WeakPolarHBondContact O-CB 3.07Å; H328-R332 PolarHBondContact O-N 2.88Å; H328-G415 WeakPolarHBondContact CE1-CA 2.96Å; H328-G415 WeakPolarHBondContact NE2-CA 3.24Å
329E50.7Low41.6Very low111 Ų111103.6 Ų103.652%0.51949%0.485SS..Hα-helixtrans-67-37.1176.9-80.8179.3157.800112.9R325 S326 W327 R332 K333R325-E329 PolarHBondContact O-N 2.82Å; S326-E329 PolarHBondContact O-N 2.02Å; W327-E329 VanDerWaalsContact C-N 3.34Å; E329-R332 PolarHBondContact O-N 3.08Å; E329-K333 WeakPolarHBondContact O-CB 3.3Å; E329-K333 WeakPolarHBondContact O-CG 3.3Å; E329-K333 PolarHBondContact O-N 2.65Å
330L47.7Very low42.3Very low64 Ų64100.7 Ų100.734%0.33548%0.484SS..Hα-helixtrans-66.8-46.6175.8-176.864.4000111.4M322 S326 W327 R332 K333 L334M322-L330 HydrophobicContact CE-CB 4.37Å; S326-L330 WeakPolarHBondContact O-CB 3.29Å; S326-L330 PolarHBondContact O-N 3.17Å; W327-L330 PolarHBondContact O-N 2.85Å; L330-R332 VanDerWaalsContact C-N 3.27Å; L330-R332 PolarHBondContact O-N 2.98Å; L330-K333 PolarHBondContact O-N 2.9Å; L330-L334 HydrophobicContact CD1-CD1 4.26Å; L330-L334 HydrophobicContact CD1-CG 4.4Å; L330-L334 HydrophobicContact CG-CD1 4.03Å; L330-L334 WeakPolarHBondContact O-CB 3.26Å; L330-L334 VanDerWaalsContact O-CG 3.31Å; L330-L334 WeakPolarHBondContact O-CG 3.4Å; L330-L334 PolarHBondContact O-N 2.94Å
331G47.4Very low42.9Very low17 Ų1798.8 Ų98.818%0.17547%0.47CS..Hα-helixtrans-60.2-37.6174.100000112.4W327 C335W327-G331 PolarHBondContact O-N 3.03Å; G331-C335 WeakPolarHBondContact O-CB 3.28Å; G331-C335 PolarHBondContact O-N 3.05Å; G331-C335 VanDerWaalsContact O-N 3.11Å
332R52.5Low43.3Very low137 Ų13793.1 Ų93.152%0.51746%0.46SS..Hα-helixtrans-65.1-49.3173.1-129.3-176.4-83.3167.2-9.3111.9H328 E329 L330 L334 C335 D336H328-R332 WeakPolarHBondContact O-CB 3.07Å; H328-R332 PolarHBondContact O-N 2.88Å; E329-R332 PolarHBondContact O-N 3.08Å; L330-R332 VanDerWaalsContact C-N 3.27Å; L330-R332 PolarHBondContact O-N 2.98Å; R332-L334 PolarHBondContact O-N 3.36Å; R332-C335 WeakPolarHBondContact O-CB 2.86Å; R332-C335 PolarHBondContact O-N 3.28Å; R332-D336 WeakPolarHBondContact O-CB 2.87Å; R332-D336 PolarHBondContact O-N 2.64Å
333K54.2Low43.4Very low131 Ų13198 Ų9857%0.5747%0.474SS*.Hα-helixtrans-60.7-40.3178.3-79.7-179.5177.7178.70113.2E329 L330 D336 Q337E329-K333 WeakPolarHBondContact O-CB 3.3Å; E329-K333 WeakPolarHBondContact O-CG 3.3Å; E329-K333 PolarHBondContact O-N 2.65Å; L330-K333 PolarHBondContact O-N 2.9Å; K333-D336 PolarHBondContact O-N 2.96Å; K333-Q337 WeakPolarHBondContact O-CB 3.32Å; K333-Q337 WeakPolarHBondContact O-CG 3.09Å; K333-Q337 PolarHBondContact O-N 2.92Å
334L47.4Very low43.3Very low69 Ų69100.3 Ų100.336%0.36148%0.483SS..Hα-helixtrans-70-34.4178.2-69.5170000112.1L330 R332L330-L334 HydrophobicContact CD1-CD1 4.26Å; L330-L334 HydrophobicContact CD1-CG 4.4Å; L330-L334 HydrophobicContact CG-CD1 4.03Å; L330-L334 WeakPolarHBondContact O-CB 3.26Å; L330-L334 VanDerWaalsContact O-CG 3.31Å; L330-L334 WeakPolarHBondContact O-CG 3.4Å; L330-L334 PolarHBondContact O-N 2.94Å; R332-L334 PolarHBondContact O-N 3.36Å
335C50.3Low42.9Very low13 Ų1397.5 Ų97.59%0.08849%0.49CS..Hα-helixtrans-71.3-40.7173.1-177.10000111.4C307 G331 R332 Q337 S338C307-C335 HydrophobicContact CB-CB 3.86Å; C307-C335 WeakPolarHBondContact CB-SG 3.12Å; C307-C335 WeakPolarHBondContact SG-CB 3.42Å; C307-C335 CovalentContact SG-SG 2.02Å; C307-C335 PolarHBondContact SG-SG 3.38Å; G331-C335 WeakPolarHBondContact O-CB 3.28Å; G331-C335 PolarHBondContact O-N 3.05Å; G331-C335 VanDerWaalsContact O-N 3.11Å; R332-C335 WeakPolarHBondContact O-CB 2.86Å; R332-C335 PolarHBondContact O-N 3.28Å; C335-Q337 PolarHBondContact O-N 3.03Å; C335-S338 PolarHBondContact O-N 3.13Å; C335-S338 PolarHBondContact O-OG 3.2Å
336D53.8Low42.1Very low121 Ų12194.9 Ų94.965%0.64749%0.491SS*.Hα-helixtrans-72.4-25178.8-68.7-26000113.4R332 K333R332-D336 WeakPolarHBondContact O-CB 2.87Å; R332-D336 PolarHBondContact O-N 2.64Å; K333-D336 PolarHBondContact O-N 2.96Å
337Q46Very low41.2Very low151 Ų151102.3 Ų102.371%0.70652%0.52SS*.THydrogen-bonded Turntrans-83.8-9.3175.3-75.5177-3.100113.7K333 C335K333-Q337 WeakPolarHBondContact O-CB 3.32Å; K333-Q337 WeakPolarHBondContact O-CG 3.09Å; K333-Q337 PolarHBondContact O-N 2.92Å; C335-Q337 PolarHBondContact O-N 3.03Å
338S44.9Very low40.5Very low23 Ų23107.5 Ų107.516%0.16154%0.54CS..SBendtrans-79.9121.3177.966.90000110.5R302 C335R302-S338 WeakPolarHBondContact CB-OG 3.31Å; C335-S338 PolarHBondContact O-N 3.13Å; C335-S338 PolarHBondContact O-OG 3.2Å
339M37.2Very low39.4Very low111 Ų111115.2 Ų115.255%0.54757%0.573SS.*  trans-62.6144-179.6-65.3-141.8-154.800110.7D341 G342M339-D341 WeakPolarHBondContact CB-OD1 3.21Å; M339-D341 PolarHBondContact O-N 3.05Å; M339-G342 PolarHBondContact O-N 2.78Å
340P39.8Very low38.3Very low114 Ų114114.3 Ų114.374%0.7459%0.585SS**THydrogen-bonded Turntrans-60.3-9.7179.7-20.731.3000114.9
341D36.6Very low37.2Very low79 Ų79119.4 Ų119.442%0.42261%0.607SS.*THydrogen-bonded Turntrans-113.78.9-174.466.8-3.3000114.1M339 R343M339-D341 WeakPolarHBondContact CB-OD1 3.21Å; M339-D341 PolarHBondContact O-N 3.05Å; D341-R343 VanDerWaalsContact C-N 3.3Å; D341-R343 PolarHBondContact O-N 2.94Å; D341-R343 PolarHBondContact OD1-N 3.16Å; D341-R343 IonicContact OD1-NE 3.27Å; D341-R343 IonicContact OD2-CZ 3.97Å; D341-R343 IonicContact OD2-NE 2.72Å; D341-R343 PolarHBondContact OD2-NE 3.45Å; D341-R343 IonicContact OD2-NH2 3.14Å; D341-R343 PolarHBondContact OD2-NH2 3.23Å
342G35.2Very low36.2Very low62 Ų62130.5 Ų130.564%0.63964%0.643SS**  trans73.611.6174.900000115.6M339 M344M339-G342 PolarHBondContact O-N 2.78Å; G342-M344 PolarHBondContact O-N 3.31Å
343R30.1Very low35.1Very low180 Ų180132.5 Ų132.568%0.67966%0.658SS**  trans-77111.6173.5-76.8-172.8-95.2-163.2-8.4111.6D341D341-R343 VanDerWaalsContact C-N 3.3Å; D341-R343 PolarHBondContact O-N 2.94Å; D341-R343 PolarHBondContact OD1-N 3.16Å; D341-R343 IonicContact OD1-NE 3.27Å; D341-R343 IonicContact OD2-CZ 3.97Å; D341-R343 IonicContact OD2-NE 2.72Å; D341-R343 PolarHBondContact OD2-NE 3.45Å; D341-R343 IonicContact OD2-NH2 3.14Å; D341-R343 PolarHBondContact OD2-NH2 3.23Å
344M29.3Very low33.8Very low148 Ų148129.3 Ų129.373%0.72966%0.663SS**  trans-78135.1158.1-80.6178.861.600109.2G342G342-M344 PolarHBondContact O-N 3.31Å
345S27.1Very low32.9Very low112 Ų112132.5 Ų132.578%0.78369%0.691SS**  trans-59132.2179.254.70000112.4F347S345-F347 PolarHBondContact O-N 2.85Å; S345-F347 VanDerWaalsContact O-N 3.1Å
346D25.2Very low31.7Very low151 Ų151139.9 Ų139.981%0.80772%0.724SS**SBendtrans-47.1106.4174.9-64.8-49.8000112.3
347F23.7Very low30.5Very low187 Ų187143.7 Ų143.782%0.8274%0.738SS**  trans-171.1116.3153.4-107.1-67.1000111.2S345S345-F347 PolarHBondContact O-N 2.85Å; S345-F347 VanDerWaalsContact O-N 3.1Å
348W25.6Very low29.4Very low223 Ų223142.7 Ų142.785%0.84574%0.735SS**  trans86.588.8164.4-60.692.9000120.1
349F23.2Very low28.6Very low215 Ų215149.6 Ų149.694%0.94377%0.768SS**  trans-132.6125.8151.5-93.2-87.4000109.4
350A26.3Very low28.1Very low93 Ų93151.4 Ų151.477%0.76978%0.78SS**  trans-152.295161.400000109.4
351Q25.9Very low27.6Very low170 Ų170154 Ų15479%0.79478%0.782SS**  73.2113.5109.7-86.2-164.2-1300117.4
352R27Very low27.3Very low250 Ų250155.8 Ų155.894%0.94380%0.798SS**  -165.9141.4107.9-105.3178178.6-177.8-0.4113
353H29Very low27Very low179 Ų179161.8 Ų161.883%0.82981%0.812SS**  trans-82.1163.4-167.5-82.4-100.6000115.5
354G26.3Very low27.1Very low65 Ų65158 Ų15867%0.6781%0.809SS**  trans170.788.5150.600000117.7
355S29.1Very low27.2Very low135 Ų135156.5 Ų156.594%0.94480%0.804SS**  trans65.3140.515656.60000121.8
356Q25.3Very low27.6Very low168 Ų168156.5 Ų156.579%0.78580%0.795SS**  trans-140.3132.1-163.2177.1164.6-0.800107.4
357E27Very low28.1Very low202 Ų202154.5 Ų154.594%0.94479%0.788SS**  trans-140.2139.3163-99.9179.7-178.500109.9
358M24.4Very low28.7Very low129 Ų129147.2 Ų147.264%0.63576%0.759SS**  trans-105.5138-166.9-108.3172.148.400110
359I27.1Very low29.1Very low169 Ų169142.7 Ų142.787%0.86775%0.745SS**  trans-141144.1159-54.5-179.4000109.1
360D27.6Very low30Very low148 Ų148140.2 Ų140.279%0.79174%0.736SS**  trans-69.6155.9-157.3-66.2-54.5000119.3
361E28.5Very low30.5Very low169 Ų169139.3 Ų139.379%0.7972%0.718SS**  trans-85.6161.2175.9-76.8178.5169.500113.9
362P30.7Very low31Very low117 Ų117136.1 Ų136.176%0.7670%0.703SS**  trans-128.5132.9141.933.7-20000115.3
363M28.3Very low31.5Very low188 Ų188127.8 Ų127.893%0.92668%0.681SS**  trans58.4102.2145.7-61.7-176.37300120.1
364V31.7Very low31.9Very low100 Ų100125.2 Ų125.261%0.60667%0.674SS**  trans-120.5137.8167.1-177.90000111.1V368V364-V368 HydrophobicContact CG1-CB 3.99Å; V364-V368 HydrophobicContact CG1-CG1 4.29Å; V364-V368 HydrophobicContact CG1-CG2 3.65Å
365D32Very low32.3Very low117 Ų117124.8 Ų124.863%0.62666%0.656SS**  trans-50.5149-176.7-170.62.3000115.9T367 V368D365-T367 PolarHBondContact O-N 2.04Å; D365-V368 PolarHBondContact O-N 2.03Å; D365-V368 VanDerWaalsContact O-N 3.08Å
366D36.4Very low32.4Very low112 Ų112127.4 Ų127.460%0.59965%0.645SS**G310 helixtrans-58.9-16.4-172.3-85.9-35.5000114.5V368 K369D366-V368 PolarHBondContact O-N 3.48Å; D366-K369 VanDerWaalsContact OD1-CE 3.32Å; D366-K369 WeakPolarHBondContact OD1-CE 3.24Å; D366-K369 IonicContact OD1-NZ 2.67Å; D366-K369 PolarHBondContact OD1-NZ 3.28Å
367T34.6Very low32.8Very low109 Ų109128 Ų12867%0.66965%0.645SS**G310 helixtrans-71.7-18177.4-430000112.8D365D365-T367 PolarHBondContact O-N 2.04Å
368V36.9Very low33Very low34 Ų34123 Ų12321%0.20662%0.624CS.*G310 helixtrans-90.6-13-176.3-177.30000113V364 D365 D366 H370 L371 M383 A386V364-V368 HydrophobicContact CG1-CB 3.99Å; V364-V368 HydrophobicContact CG1-CG1 4.29Å; V364-V368 HydrophobicContact CG1-CG2 3.65Å; D365-V368 PolarHBondContact O-N 2.03Å; D365-V368 VanDerWaalsContact O-N 3.08Å; D366-V368 PolarHBondContact O-N 3.48Å; V368-H370 PolarHBondContact O-N 3.46Å; V368-L371 PolarHBondContact O-N 3.21Å; V368-M383 HydrophobicContact CG1-SD 4.22Å; V368-A386 HydrophobicContact CG2-CB 4.2Å
369K34.5Very low33.3Very low128 Ų128129.1 Ų129.156%0.55764%0.641SS**THydrogen-bonded Turntrans-63.4-10.4-177.8-79177.8175.3165.40115.6D366D366-K369 VanDerWaalsContact OD1-CE 3.32Å; D366-K369 WeakPolarHBondContact OD1-CE 3.24Å; D366-K369 IonicContact OD1-NZ 2.67Å; D366-K369 PolarHBondContact OD1-NZ 3.28Å
370H41.6Very low33.9Very low162 Ų162123.6 Ų123.675%0.7563%0.625SS**THydrogen-bonded Turntrans-98.8-7.2-179.9-71.15.1000114.4V368V368-H370 PolarHBondContact O-N 3.46Å
371L35.9Very low34.2Very low75 Ų75118.5 Ų118.539%0.39360%0.597SS.*THydrogen-bonded Turntrans-96.3-23.2179.8-76.1160.6000113.2V368 M383V368-L371 PolarHBondContact O-N 3.21Å; L371-M383 HydrophobicContact CB-CE 4.16Å
372E36.8Very low34.6Very low102 Ų102117.6 Ų117.648%0.47759%0.587SS.*Hα-helixtrans-61.3-39.9-176.6-122.7-158.3115.700115.7N374 L375 R376E372-N374 VanDerWaalsContact C-N 3.28Å; E372-N374 PolarHBondContact O-N 3.17Å; E372-L375 PolarHBondContact O-N 3.18Å; E372-R376 IonicContact OE1-CZ 3.05Å; E372-R376 IonicContact OE1-NE 2.71Å; E372-R376 IonicContact OE1-NH2 3.89Å; E372-R376 PolarHBondContact OE1-NH2 3.29Å
373P37.6Very low34.9Very low75 Ų75114.4 Ų114.449%0.48756%0.562SS.*Hα-helixtrans-68.7-25.8-175.5-19.531.6000113.7
374N37.4Very low35.6Very low126 Ų126109.8 Ų109.867%0.67454%0.544SS*.Hα-helixtrans-88.7-15.2-176-66.8-36.8000113.1E372E372-N374 VanDerWaalsContact C-N 3.28Å; E372-N374 PolarHBondContact O-N 3.17Å
375L34.4Very low36Very low56 Ų56108.9 Ų108.929%0.29354%0.536SS..Hα-helixtrans-96.6-14.1-178.4-69.8165.9000113.2E372 F377 L378 M383E372-L375 PolarHBondContact O-N 3.18Å; L375-F377 PolarHBondContact O-N 3.48Å; L375-L378 PolarHBondContact O-N 2.9Å; L375-M383 HydrophobicContact CD1-CE 3.17Å
376R31.9Very low36.2Very low189 Ų189104.4 Ų104.471%0.71352%0.516SS*.THydrogen-bonded Turntrans-63.2-9.4177.1-77.3-175.7-174.7-169.12.2114.9E372E372-R376 IonicContact OE1-CZ 3.05Å; E372-R376 IonicContact OE1-NE 2.71Å; E372-R376 IonicContact OE1-NH2 3.89Å; E372-R376 PolarHBondContact OE1-NH2 3.29Å
377F33.8Very low36.1Very low181 Ų181102.9 Ų102.979%0.79451%0.51SS*.THydrogen-bonded Turntrans-91.9-5.7-179.7-72.6-83.5000114.4L375L375-F377 PolarHBondContact O-N 3.48Å
378L30.8Very low36.2Very low96 Ų96101.2 Ų101.250%0.50350%0.503SS..SBendtrans-107.596.1-179.2-63.4168.5000110.1L375 G380 I381L375-L378 PolarHBondContact O-N 2.9Å; L378-G380 PolarHBondContact O-N 2.82Å; L378-I381 HydrophobicContact CB-CB 4.38Å; L378-I381 HydrophobicContact CB-CD1 3.54Å; L378-I381 HydrophobicContact CB-CG1 4.02Å; L378-I381 HydrophobicContact CD1-CD1 3.63Å; L378-I381 HydrophobicContact CG-CD1 4.11Å; L378-I381 PolarHBondContact O-N 2.72Å
379R31.3Very low36.4Very low259 Ų259103 Ų10398%0.97751%0.512SS*.THydrogen-bonded Turntrans-56.9119.6173.8-78.7-174.2174.9-179.8-0.8109.7
380G38.5Very low36.3Very low52 Ų52100.5 Ų100.554%0.53652%0.522SS..THydrogen-bonded Turntrans103.48.4172.900000116.2L378 S401L378-G380 PolarHBondContact O-N 2.82Å; G380-S401 PolarHBondContact O-N 3.19Å
381I35.1Very low35.9Very low41 Ų41101.1 Ų101.121%0.2152%0.522CS..EExtended strand (participates in β ladder)trans-112.2122178.1-56.6-174.8000109.5L378 V398 K399 F400L378-I381 HydrophobicContact CB-CB 4.38Å; L378-I381 HydrophobicContact CB-CD1 3.54Å; L378-I381 HydrophobicContact CB-CG1 4.02Å; L378-I381 HydrophobicContact CD1-CD1 3.63Å; L378-I381 HydrophobicContact CG-CD1 4.11Å; L378-I381 PolarHBondContact O-N 2.72Å; I381-V398 HydrophobicContact CG2-CB 4.26Å; I381-V398 HydrophobicContact CG2-CG1 3.29Å; I381-K399 WeakPolarHBondContact CA-O 3.34Å; I381-F400 HydrophobicContact CD1-CD1 4.36Å; I381-F400 HydrophobicContact CD1-CE1 3.43Å; I381-F400 VanDerWaalsContact CD1-CE1 3.43Å; I381-F400 HydrophobicContact CD1-CE2 4.2Å; I381-F400 HydrophobicContact CD1-CZ 3.34Å; I381-F400 HydrophobicContact CG1-CD1 3.92Å; I381-F400 HydrophobicContact CG1-CE1 3.48Å; I381-F400 VanDerWaalsContact CG1-CE1 3.48Å; I381-F400 HydrophobicContact CG1-CE2 4.36Å; I381-F400 HydrophobicContact CG1-CZ 3.73Å
382R36.8Very low35.7Very low150 Ų150100.7 Ų100.757%0.56654%0.536SS*.EExtended strand (participates in β ladder)trans-116.3133.8167.6-87.4-168.7-176-170.90.4110.2V398 K399R382-V398 CarbonylContact O-C 3.56Å; R382-V398 WeakPolarHBondContact O-CA 3.42Å; R382-K399 HydrophobicContact CB-CB 4.42Å; R382-K399 PolarHBondContact N-O 3.39Å; R382-K399 PolarHBondContact O-N 2.88Å
383M37.3Very low35.5Very low50 Ų50101.7 Ų101.725%0.24654%0.539CS..EExtended strand (participates in β ladder)trans-72.6127.7166.6-145.7-174.4-63.700108.2V368 L371 L375 V396 D397V368-M383 HydrophobicContact CG1-SD 4.22Å; L371-M383 HydrophobicContact CB-CE 4.16Å; L375-M383 HydrophobicContact CD1-CE 3.17Å; M383-V396 HydrophobicContact CE-CG1 4.34Å; M383-V396 HydrophobicContact CG-CG1 3.24Å; M383-V396 HydrophobicContact SD-CG1 3.54Å; M383-V396 VanDerWaalsContact SD-CG1 3.54Å; M383-D397 CarbonylContact C-O 3.54Å; M383-D397 WeakPolarHBondContact CA-O 3.35Å
384V41.3Very low35.3Very low91 Ų91101.8 Ų101.855%0.55254%0.538SS*.EExtended strand (participates in β ladder)trans-101.9-33.8-177.2-169.40000111.3D397 K399V384-D397 HydrophobicContact CB-CB 3.89Å; V384-D397 PolarHBondContact N-O 2.82Å; V384-K399 HydrophobicContact CG2-CB 3.53Å; V384-K399 HydrophobicContact CG2-CD 4.21Å; V384-K399 HydrophobicContact CG2-CG 4.14Å
385N40.4Very low35.2Very low81 Ų81102 Ų10243%0.43354%0.538SS..EExtended strand (participates in β ladder)trans-159.3153.8-177.9-159.5-2.6000109.9V396 D397N385-V396 CarbonylContact O-C 3.3Å; N385-V396 WeakPolarHBondContact O-CA 3.47Å; N385-D397 HydrophobicContact CB-CB 3.95Å; N385-D397 PolarHBondContact O-N 2.88Å
386A37.5Very low35.2Very low24 Ų24102.1 Ų102.120%0.19854%0.541CS..EExtended strand (participates in β ladder)trans-139.6120.3170.100000109.8V368 V394 L395V368-A386 HydrophobicContact CG2-CB 4.2Å; A386-V394 HydrophobicContact CB-CG1 4.17Å; A386-L395 CarbonylContact C-O 3.58Å; A386-L395 WeakPolarHBondContact CA-O 3.41Å
387V34.2Very low35.5Very low79 Ų7996.5 Ų96.548%0.47953%0.525SS..EExtended strand (participates in β ladder)trans-115.5117.4-179.9-175.70000109.3V394 L395V387-V394 WeakPolarHBondContact O-CA 2.95Å; V387-L395 HydrophobicContact CB-CB 4.4Å; V387-L395 PolarHBondContact N-O 2.76Å; V387-L395 PolarHBondContact O-N 3.41Å
388S36.4Very low35.6Very low75 Ų7588.9 Ų88.952%0.52449%0.494SS..EExtended strand (participates in β ladder)trans-84.8133.5172.1-178.70000110.1G390 K393S388-G390 PolarHBondContact O-N 3.38Å; S388-K393 WeakPolarHBondContact CA-O 3.27Å
389D40.3Very low35.7Very low71 Ų7189.1 Ų89.138%0.3849%0.491SS..  trans-81.46.7177.476.1-15.4000114K391 G392 K393D389-K391 PolarHBondContact O-N 2.85Å; D389-K391 VanDerWaalsContact O-N 3.09Å; D389-K391 VanDerWaalsContact OD1-C 3.29Å; D389-K391 VanDerWaalsContact OD1-CA 3.3Å; D389-K391 WeakPolarHBondContact OD1-CA 3.42Å; D389-K391 PolarHBondContact OD1-N 2.96Å; D389-G392 PolarHBondContact OD1-N 2.48Å; D389-G392 VanDerWaalsContact OD1-N 3.14Å; D389-K393 HydrophobicContact CB-CB 4.45Å; D389-K393 PolarHBondContact N-O 3.43Å; D389-K393 PolarHBondContact OD1-N 3Å; D389-K393 VanDerWaalsContact OD2-CB 3.27Å; D389-K393 WeakPolarHBondContact OD2-CB 3.3Å; D389-K393 WeakPolarHBondContact OD2-CG 3.41Å
390G32.1Very low35.8Very low75 Ų7581 Ų8177%0.77346%0.462SS*.SBendtrans67.23-17500000114.6S388S388-G390 PolarHBondContact O-N 3.38Å
391K33.9Very low35.7Very low175 Ų17583.3 Ų83.376%0.76147%0.471SS*.SBendtrans-123.816.4-179.6-63.3-178.7-179.5176.30112.6D389D389-K391 PolarHBondContact O-N 2.85Å; D389-K391 VanDerWaalsContact O-N 3.09Å; D389-K391 VanDerWaalsContact OD1-C 3.29Å; D389-K391 VanDerWaalsContact OD1-CA 3.3Å; D389-K391 WeakPolarHBondContact OD1-CA 3.42Å; D389-K391 PolarHBondContact OD1-N 2.96Å
392G31.6Very low35.7Very low66 Ų6688.9 Ų88.968%0.6850%0.501SS*.SBendtrans85.812.1176.600000114.8D389D389-G392 PolarHBondContact OD1-N 2.48Å; D389-G392 VanDerWaalsContact OD1-N 3.14Å
393K32.2Very low35.4Very low123 Ų12387.8 Ų87.854%0.53550%0.502SS..  trans-100.4132.1165.4-53.3-177.8173.3-174.60109.2S388 D389 D417S388-K393 WeakPolarHBondContact CA-O 3.27Å; D389-K393 HydrophobicContact CB-CB 4.45Å; D389-K393 PolarHBondContact N-O 3.43Å; D389-K393 PolarHBondContact OD1-N 3Å; D389-K393 VanDerWaalsContact OD2-CB 3.27Å; D389-K393 WeakPolarHBondContact OD2-CB 3.3Å; D389-K393 WeakPolarHBondContact OD2-CG 3.41Å; K393-D417 IonicContact NZ-OD2 3.3Å; K393-D417 PolarHBondContact NZ-OD2 3.28Å
394V34Very low35Very low77 Ų7790 Ų9047%0.46752%0.519SS..EExtended strand (participates in β ladder)trans-113.8119175.1-175.80000107.2A386 V387 V396A386-V394 HydrophobicContact CB-CG1 4.17Å; V387-V394 WeakPolarHBondContact O-CA 2.95Å; V394-V396 HydrophobicContact CG1-CG2 3.8Å
395L34.8Very low34.5Very low131 Ų13188 Ų8869%0.68651%0.507SS*.EExtended strand (participates in β ladder)trans-83129.9165.6-73.5162.8000107.3A386 V387A386-L395 CarbonylContact C-O 3.58Å; A386-L395 WeakPolarHBondContact CA-O 3.41Å; V387-L395 HydrophobicContact CB-CB 4.4Å; V387-L395 PolarHBondContact N-O 2.76Å; V387-L395 PolarHBondContact O-N 3.41Å
396V34.5Very low34.1Very low58 Ų5892.6 Ų92.635%0.35252%0.523SS..EExtended strand (participates in β ladder)trans-124.2117.9-179-175.60000108M383 N385 V394 V398M383-V396 HydrophobicContact CE-CG1 4.34Å; M383-V396 HydrophobicContact CG-CG1 3.24Å; M383-V396 HydrophobicContact SD-CG1 3.54Å; M383-V396 VanDerWaalsContact SD-CG1 3.54Å; N385-V396 CarbonylContact O-C 3.3Å; N385-V396 WeakPolarHBondContact O-CA 3.47Å; V394-V396 HydrophobicContact CG1-CG2 3.8Å; V396-V398 HydrophobicContact CG1-CG2 4.45Å
397D39.7Very low34Very low71 Ų7194.4 Ų94.438%0.3853%0.531SS..EExtended strand (participates in β ladder)trans-79.1129.5167.2-85.4-34.8000109.1M383 V384 N385M383-D397 CarbonylContact C-O 3.54Å; M383-D397 WeakPolarHBondContact CA-O 3.35Å; V384-D397 HydrophobicContact CB-CB 3.89Å; V384-D397 PolarHBondContact N-O 2.82Å; N385-D397 HydrophobicContact CB-CB 3.95Å; N385-D397 PolarHBondContact O-N 2.88Å
398V34.7Very low34.2Very low22 Ų2296.9 Ų96.913%0.13354%0.536CS..EExtended strand (participates in β ladder)trans-128.1120.2177.5-121.40000109.3I381 R382 V396I381-V398 HydrophobicContact CG2-CB 4.26Å; I381-V398 HydrophobicContact CG2-CG1 3.29Å; R382-V398 CarbonylContact O-C 3.56Å; R382-V398 WeakPolarHBondContact O-CA 3.42Å; V396-V398 HydrophobicContact CG1-CG2 4.45Å
399K32.3Very low34.2Very low101 Ų10197.3 Ų97.344%0.43954%0.536SS..EExtended strand (participates in β ladder)trans-83.3113.7172-137.7172.5179.7174.50108.2I381 R382 V384I381-K399 WeakPolarHBondContact CA-O 3.34Å; R382-K399 HydrophobicContact CB-CB 4.42Å; R382-K399 PolarHBondContact N-O 3.39Å; R382-K399 PolarHBondContact O-N 2.88Å; V384-K399 HydrophobicContact CG2-CB 3.53Å; V384-K399 HydrophobicContact CG2-CD 4.21Å; V384-K399 HydrophobicContact CG2-CG 4.14Å
400F34.8Very low34.1Very low87 Ų8795.3 Ų95.338%0.38253%0.525SS..EExtended strand (participates in β ladder)trans-82152.3153.7-77.1-96.8000107.1I381 N402 E403 V405I381-F400 HydrophobicContact CD1-CD1 4.36Å; I381-F400 HydrophobicContact CD1-CE1 3.43Å; I381-F400 VanDerWaalsContact CD1-CE1 3.43Å; I381-F400 HydrophobicContact CD1-CE2 4.2Å; I381-F400 HydrophobicContact CD1-CZ 3.34Å; I381-F400 HydrophobicContact CG1-CD1 3.92Å; I381-F400 HydrophobicContact CG1-CE1 3.48Å; I381-F400 VanDerWaalsContact CG1-CE1 3.48Å; I381-F400 HydrophobicContact CG1-CE2 4.36Å; I381-F400 HydrophobicContact CG1-CZ 3.73Å; F400-N402 PolarHBondContact O-N 3.28Å; F400-E403 PolarHBondContact N-O 3.3Å; F400-E403 VanDerWaalsContact N-O 3.1Å; F400-E403 PolarHBondContact O-N 2.74Å; F400-V405 HydrophobicContact CB-CG2 4.22Å; F400-V405 HydrophobicContact CD2-CB 4.13Å; F400-V405 HydrophobicContact CD2-CG2 3.62Å; F400-V405 HydrophobicContact CE2-CG2 4.37Å; F400-V405 HydrophobicContact CG-CG2 4.18Å
401S35.7Very low34.8Very low101 Ų10195.1 Ų95.171%0.70651%0.506SS*.THydrogen-bonded Turntrans-19.3101.217152.50000113.8G380 E403G380-S401 PolarHBondContact O-N 3.19Å; S401-E403 PolarHBondContact O-N 2.03Å
402N34.4Very low35Very low159 Ų15992.3 Ų92.385%0.8550%0.497SS*.THydrogen-bonded Turntrans53.28.4-178.5-69.3-6.6000119.4F400F400-N402 PolarHBondContact O-N 3.28Å
403E30.9Very low35.3Very low127 Ų127100.3 Ų100.359%0.59351%0.506SS*.EExtended strand (participates in β ladder)trans-137.6136.8-176.7-67.1-176.7170.400112.7F400 S401F400-E403 PolarHBondContact N-O 3.3Å; F400-E403 VanDerWaalsContact N-O 3.1Å; F400-E403 PolarHBondContact O-N 2.74Å; S401-E403 PolarHBondContact O-N 2.03Å
404T30.3Very low35.7Very low97 Ų9799.9 Ų99.960%0.59551%0.51SS*.EExtended strand (participates in β ladder)trans-85.9127.4176.8-43.70000109.6
405V29.8Very low36.1Very low48 Ų4896.3 Ų96.329%0.29149%0.488SS..  trans-118.7134.4-177.5-170.60000110.9F400F400-V405 HydrophobicContact CB-CG2 4.22Å; F400-V405 HydrophobicContact CD2-CB 4.13Å; F400-V405 HydrophobicContact CD2-CG2 3.62Å; F400-V405 HydrophobicContact CE2-CG2 4.37Å; F400-V405 HydrophobicContact CG-CG2 4.18Å
406F33.1Very low36.3Very low178 Ų17895.2 Ų95.278%0.78148%0.475SS*.  trans-88.5133.2176.2-66.9-84.3000112.1
407V33.7Very low36.4Very low61 Ų6195.5 Ų95.537%0.3748%0.475SS..  trans-116.4125178.7177.90000109.6F301 Y308F301-V407 HydrophobicContact CZ-CG1 4.23Å; Y308-V407 HydrophobicContact CD1-CG1 3.36Å; Y308-V407 HydrophobicContact CE1-CG1 4.06Å; Y308-V407 HydrophobicContact CG-CG1 4.11Å
408K38.4Very low36.2Very low132 Ų13297.9 Ų97.957%0.57448%0.484SS*.EExtended strand (participates in β ladder)trans-105.3133.5175.7-67.2-173.1178.6-179.60111.8W416K408-W416 HydrophobicContact CB-CZ3 3.79Å; K408-W416 HydrophobicContact CD-CZ3 3.98Å
409P37.4Very low36.1Very low83 Ų83101.4 Ų101.454%0.53950%0.502SS..EExtended strand (participates in β ladder)trans-76.5136.217528.3-31.3000112.2Y308Y308-P409 HydrophobicContact CE1-CB 4.37Å
410F38.9Very low35.9Very low30 Ų3099.9 Ų99.913%0.13251%0.508CS..EExtended strand (participates in β ladder)trans-106.5127.2174.3-179.9-103000110.9C307C307-F410 HydrophobicContact CB-CD1 4.28Å; C307-F410 WeakPolarHBondContact O-CB 3.43Å; C307-F410 PolarHBondContact O-N 3.25Å; C307-F410 VanDerWaalsContact O-N 3.12Å
411N44.9Very low35.5Very low70 Ų70101.1 Ų101.137%0.37452%0.518SS..BIsolated β-bridgetrans-98.1118.2177.6178.8-23.1000111R413 N414 G415N411-R413 VanDerWaalsContact C-N 3.27Å; N411-R413 PolarHBondContact O-N 3.43Å; N411-R413 PolarHBondContact OD1-N 3.06Å; N411-N414 PolarHBondContact O-N 3.35Å; N411-N414 PolarHBondContact OD1-N 3.43Å; N411-G415 WeakPolarHBondContact CB-O 3.05Å; N411-G415 PolarHBondContact N-O 3.46Å; N411-G415 WeakPolarHBondContact O-CA 3Å; N411-G415 PolarHBondContact O-N 3.29Å
412M38.3Very low35.1Very low116 Ų116103.3 Ų103.357%0.57152%0.515SS*.THydrogen-bonded Turntrans-63.2-23.4-177.6-69.1-160.9-76.300115.1
413R38.6Very low34.7Very low234 Ų234104.8 Ų104.888%0.88351%0.51SS*.THydrogen-bonded Turntrans-92.3-36.8178.9-75.9-173.8-175.5-1792.5113.3N411N411-R413 VanDerWaalsContact C-N 3.27Å; N411-R413 PolarHBondContact O-N 3.43Å; N411-R413 PolarHBondContact OD1-N 3.06Å
414N40.7Very low34.5Very low115 Ų115101.7 Ų101.762%0.61551%0.506SS*.THydrogen-bonded Turntrans-113.8-3.8-165.9-59.6-7.4000113.3N411N411-N414 PolarHBondContact O-N 3.35Å; N411-N414 PolarHBondContact OD1-N 3.43Å
415G41.7Very low34.4Very low1 Ų1103 Ų1031%0.0151%0.506CS..BIsolated β-bridgetrans70.8-150.4-166.300000110.6H328 N411H328-G415 WeakPolarHBondContact CE1-CA 2.96Å; H328-G415 WeakPolarHBondContact NE2-CA 3.24Å; N411-G415 WeakPolarHBondContact CB-O 3.05Å; N411-G415 PolarHBondContact N-O 3.46Å; N411-G415 WeakPolarHBondContact O-CA 3Å; N411-G415 PolarHBondContact O-N 3.29Å
416W39.9Very low34.3Very low108 Ų108109.1 Ų109.141%0.40953%0.53SS..SBendtrans-62.5142.7176.5-60.691.4000111.4K408 E418K408-W416 HydrophobicContact CB-CZ3 3.79Å; K408-W416 HydrophobicContact CD-CZ3 3.98Å; W416-E418 PolarHBondContact O-N 3.3Å
417D37.2Very low34.1Very low64 Ų64107.2 Ų107.234%0.34252%0.522SS..  trans-6798.7173.8-171.8-1.5000109.4K393 N419 A420K393-D417 IonicContact NZ-OD2 3.3Å; K393-D417 PolarHBondContact NZ-OD2 3.28Å; D417-N419 PolarHBondContact O-N 3.05Å; D417-N419 VanDerWaalsContact O-N 3.07Å; D417-N419 VanDerWaalsContact OD1-CB 3.31Å; D417-N419 WeakPolarHBondContact OD1-CB 3.28Å; D417-N419 PolarHBondContact OD1-N 2.86Å; D417-N419 PolarHBondContact OD1-ND2 3.38Å; D417-A420 WeakPolarHBondContact O-CB 3.46Å; D417-A420 PolarHBondContact O-N 2.72Å
418E34.7Very low33.8Very low122 Ų122110.1 Ų110.157%0.5754%0.536SS*.THydrogen-bonded Turntrans-58.8-15175.6-72.9-179.4176.700112.2R324 W416 L421R324-E418 IonicContact CZ-OE1 3.5Å; R324-E418 IonicContact NH2-OE1 3.92Å; R324-E418 PolarHBondContact NH2-OE1 3.26Å; W416-E418 PolarHBondContact O-N 3.3Å; E418-L421 PolarHBondContact O-N 3.06Å
419N31.5Very low33.3Very low95 Ų95110.5 Ų110.551%0.50855%0.549SS..THydrogen-bonded Turntrans-82.5-12174.9-60.4-58.6000114D417 L421 K422D417-N419 PolarHBondContact O-N 3.05Å; D417-N419 VanDerWaalsContact O-N 3.07Å; D417-N419 VanDerWaalsContact OD1-CB 3.31Å; D417-N419 WeakPolarHBondContact OD1-CB 3.28Å; D417-N419 PolarHBondContact OD1-N 2.86Å; D417-N419 PolarHBondContact OD1-ND2 3.38Å; N419-L421 VanDerWaalsContact C-N 3.27Å; N419-K422 PolarHBondContact O-N 3.09Å
420A29.1Very low33Very low69 Ų69112.2 Ų112.257%0.5755%0.554SS**THydrogen-bonded Turntrans-74.3-21.8168.300000111.9D417D417-A420 WeakPolarHBondContact O-CB 3.46Å; D417-A420 PolarHBondContact O-N 2.72Å
421L27.1Very low32.4Very low114 Ų114114 Ų11460%0.59757%0.569SS**THydrogen-bonded Turntrans-76.9-25.9171.2-79.6152000112.3E418 N419 Y423 A424 H425E418-L421 PolarHBondContact O-N 3.06Å; N419-L421 VanDerWaalsContact C-N 3.27Å; L421-Y423 VanDerWaalsContact C-N 3.31Å; L421-Y423 PolarHBondContact O-N 3.39Å; L421-A424 WeakPolarHBondContact O-CB 3.05Å; L421-A424 PolarHBondContact O-N 3.44Å; L421-H425 PolarHBondContact O-CD2 3.06Å
422K26Very low31.7Very low146 Ų146117.4 Ų117.464%0.63558%0.577SS**THydrogen-bonded Turntrans-71.7-19.7176.5-88-177.8173.8177.20114.7N419N419-K422 PolarHBondContact O-N 3.09Å
423Y26.7Very low31.4Very low190 Ų190118.1 Ų118.175%0.74558%0.579SS**THydrogen-bonded Turntrans-84.9-11.3171.7-81.3-82.9000113.3L421L421-Y423 VanDerWaalsContact C-N 3.31Å; L421-Y423 PolarHBondContact O-N 3.39Å
424A26.7Very low30.8Very low63 Ų63114.2 Ų114.252%0.52157%0.57SS.*THydrogen-bonded Turntrans-83.8-22.9171.400000112.6L421 H426L421-A424 WeakPolarHBondContact O-CB 3.05Å; L421-A424 PolarHBondContact O-N 3.44Å; A424-H426 VanDerWaalsContact C-N 3.29Å; A424-H426 PolarHBondContact O-N 2.94Å
425H27.4Very low30.2Very low125 Ų125115.9 Ų115.958%0.57958%0.578SS**THydrogen-bonded Turntrans-83.417.9179.7-84.2-69.4000115.2L421 D428L421-H425 PolarHBondContact O-CD2 3.06Å; H425-D428 IonicContact ND1-OD2 3.48Å
426H27.8Very low29.4Very low175 Ų175120.2 Ų120.281%0.8161%0.607SS**THydrogen-bonded Turntrans-107.512.8169.3-95.737.5000113A424A424-H426 VanDerWaalsContact C-N 3.29Å; A424-H426 PolarHBondContact O-N 2.94Å
427F28.8Very low28.8Very low138 Ų138119.5 Ų119.561%0.60562%0.619SS**SBendtrans-116.813.3174.2-75-69.3000113.6T429F427-T429 PolarHBondContact O-N 2.78Å
428D27.2Very low28.1Very low123 Ų123122.4 Ų122.466%0.65864%0.638SS**  trans-9679.4174.1-104.2-26.5000110.2H425H425-D428 IonicContact ND1-OD2 3.48Å
429T28.2Very low27.6Very low140 Ų140122.4 Ų122.486%0.85965%0.647SS**  trans-138.373153.455.80000107.6F427F427-T429 PolarHBondContact O-N 2.78Å
430N31.7Very low27.3Very low119 Ų119122.3 Ų122.364%0.63665%0.653SS**  trans-106.3113.9157.1-172.2-4.4000106.5Y432N430-Y432 PolarHBondContact O-N 3.47Å; N430-Y432 VanDerWaalsContact O-N 3.16Å
431P26.9Very low27.1Very low68 Ų68126.4 Ų126.444%0.44266%0.66SS.*  trans-77.111.9-174.127-29000115E514P431-E514 WeakPolarHBondContact CB-OE1 3.49Å; P431-E514 VanDerWaalsContact CG-OE1 3.26Å; P431-E514 WeakPolarHBondContact CG-OE1 3.46Å
432Y29.1Very low27.2Very low141 Ų141128.2 Ų128.255%0.55367%0.665SS**  trans-122.669.5-177.5-63.5-82.9000114.3N430 E514N430-Y432 PolarHBondContact O-N 3.47Å; N430-Y432 VanDerWaalsContact O-N 3.16Å; Y432-E514 PolarHBondContact OH-OE1 3.02Å
433Q31.5Very low27.3Very low131 Ų131127.6 Ų127.661%0.61267%0.669SS**  trans-143.596.6151.3-86.6-163.5-20.900111.6I435Q433-I435 PolarHBondContact O-N 2.89Å
434H26.6Very low27.4Very low151 Ų151127.1 Ų127.170%0.69967%0.673SS**  trans-65.9101.5154.7-78.1-90.8000109.5
435I28.9Very low27.4Very low150 Ų150130.1 Ų130.177%0.76969%0.686SS**  trans-133.6105148.1-66.2-176.1000107.4Q433Q433-I435 PolarHBondContact O-N 2.89Å
436C25.1Very low27.2Very low92 Ų92132.9 Ų132.962%0.62270%0.696SS**  trans-51.5141.7155.5-54.90000108.7
437S25.9Very low27.1Very low94 Ų94130 Ų13066%0.65769%0.686SS**  cis-166.9157.629.255.50000111.2
438T22.1Very low26.9Very low124 Ų124132.7 Ų132.776%0.76169%0.693SS**  trans-53.3154.314644.80000110.4
439V24.8Very low26.9Very low123 Ų123135.4 Ų135.475%0.74570%0.7SS**  -174127.964.8169.70000109.1
440S24.9Very low26.8Very low92 Ų92137 Ų13764%0.64370%0.695SS**  trans49.6136.2134119.60000125.1
441H25.9Very low26.7Very low155 Ų155136 Ų13672%0.71870%0.697SS**  trans73.9120.2139.3-80.8-75.8000121.2
442H28.1Very low26.7Very low152 Ų152139.5 Ų139.570%0.70471%0.706SS**  trans84.9101155.1-67.4-62.3000119.3
443N28.1Very low26.9Very low133 Ų133138 Ų13871%0.71171%0.713SS**SBendtrans64.8112.9135.9-73.5-4.6000118.6
444H28.8Very low26.6Very low180 Ų180138.1 Ų138.183%0.83373%0.727SS**  trans8569.5160.9-53-70.5000117.5K446H444-K446 PolarHBondContact O-N 3.1Å
445T26.7Very low26.7Very low127 Ų127136.7 Ų136.778%0.77973%0.729SS**  trans-79.1108.3165.416.10000112.3L447T445-L447 HydrophobicContact CG2-CD1 3.73Å; T445-L447 HydrophobicContact CG2-CG 4.37Å
446K24.6Very low26.6Very low182 Ų182138.6 Ų138.679%0.79173%0.734SS**  trans-101.9122.2140.4-79.4-177176-178.50106.2H444H444-K446 PolarHBondContact O-N 3.1Å
447L25.3Very low26.7Very low116 Ų116141.1 Ų141.161%0.60774%0.74SS**  trans-127.2118.3175.4-96.9158.4000109.1T445 F449T445-L447 HydrophobicContact CG2-CD1 3.73Å; T445-L447 HydrophobicContact CG2-CG 4.37Å; L447-F449 HydrophobicContact CB-CD2 4.47Å; L447-F449 HydrophobicContact CB-CE2 3.86Å; L447-F449 HydrophobicContact CB-CZ 4.43Å; L447-F449 HydrophobicContact CD2-CZ 4.46Å
448Y25.4Very low26.7Very low193 Ų193143.7 Ų143.776%0.75775%0.752SS**  trans-89.2126.2169.3-71.9-91000108.2
449F25.8Very low27Very low181 Ų181141.3 Ų141.379%0.79475%0.745SS**  trans-109.8124.4171.5-70.6-87.5000109.5L447L447-F449 HydrophobicContact CB-CD2 4.47Å; L447-F449 HydrophobicContact CB-CE2 3.86Å; L447-F449 HydrophobicContact CB-CZ 4.43Å; L447-F449 HydrophobicContact CD2-CZ 4.46Å
450K26.3Very low27.2Very low173 Ų173145.3 Ų145.375%0.75275%0.752SS**  trans-138.1101.5173.1-153.3179.4-169-1720108.8F452K450-F452 HydrophobicContact CD-CD2 4.35Å; K450-F452 HydrophobicContact CD-CE2 3.72Å; K450-F452 HydrophobicContact CG-CD2 4.26Å; K450-F452 HydrophobicContact CG-CE2 4.01Å
451S30.5Very low27.4Very low98 Ų98147.5 Ų147.569%0.68576%0.761SS**  trans-91122.3169.647.40000109.2
452F27.2Very low27.8Very low142 Ų142146.2 Ų146.262%0.62376%0.76SS**  trans-110.1148.4166-86.9-80.2000109.3K450K450-F452 HydrophobicContact CD-CD2 4.35Å; K450-F452 HydrophobicContact CD-CE2 3.72Å; K450-F452 HydrophobicContact CG-CD2 4.26Å; K450-F452 HydrophobicContact CG-CE2 4.01Å
453P32.7Very low28.2Very low109 Ų109143.7 Ų143.771%0.70877%0.766SS**  trans-69133.5175.8-5.922.3000110.4T455P453-T455 PolarHBondContact O-N 3.2Å
454C24.8Very low28.8Very low133 Ų133142.2 Ų142.290%0.89976%0.761SS**SBendtrans-75.387.3178-70.40000111.5
455T27.9Very low29.3Very low122 Ų122140.3 Ų140.375%0.74876%0.757SS**SBendtrans-157.8121153.835.40000106.5P453P453-T455 PolarHBondContact O-N 3.2Å
456E27.4Very low29.7Very low189 Ų189138.7 Ų138.788%0.88375%0.75SS**  trans78.365.3177.8-52.5-174.9163.900118.8
457I28.2Very low30.2Very low145 Ų145139.2 Ų139.274%0.74476%0.755SS**  trans-14090.8149-55.1-179.1000110.3A459I457-A459 HydrophobicContact CG2-CB 4.12Å; I457-A459 PolarHBondContact O-N 2.88Å
458T25.6Very low30.7Very low149 Ų149135.8 Ų135.891%0.91475%0.747SS**  trans-72.391.215444.50000108.9
459A28.5Very low31.3Very low73 Ų73135.1 Ų135.160%0.60375%0.749SS**  trans-169.2108.4162.500000112.4I457I457-A459 HydrophobicContact CG2-CB 4.12Å; I457-A459 PolarHBondContact O-N 2.88Å
460K27.7Very low31.8Very low208 Ų208129 Ų12990%0.90474%0.736SS**  trans44.991.5152.1-69.5-178.3174.4-178.20117.1
461V29.2Very low32.2Very low137 Ų137127.1 Ų127.183%0.8374%0.739SS**  trans-89118.9158.7-176.10000107.9
462D34.5Very low32.8Very low128 Ų128127.3 Ų127.368%0.68473%0.733SS**  trans-68.6142.1174.3-151.6-13.3000110T464D462-T464 PolarHBondContact O-N 3.21Å
463A37.2Very low34Very low100 Ų100128.5 Ų128.583%0.82675%0.746SS**THydrogen-bonded Turntrans-74.320.4-165.600000115
464T41.6Very low35.1Very low101 Ų101129.8 Ų129.862%0.6275%0.747SS**THydrogen-bonded Turntrans-114.36.8-171.640.70000114.4D462D462-T464 PolarHBondContact O-N 3.21Å
465L38.3Very low37Very low141 Ų141125.1 Ų125.174%0.73871%0.714SS**SBendtrans-95.2-0.9-177.4-132.885.5000115.2
466C34.6Very low38.6Very low93 Ų93121.4 Ų121.463%0.62869%0.692SS**  trans-89.4-1.4-175.4-71.80000115.1G468C466-G468 PolarHBondContact O-N 3.34Å; C466-G468 VanDerWaalsContact O-N 3.12Å
467E35.8Very low40.6Very low192 Ų192118.3 Ų118.390%0.89768%0.676SS**THydrogen-bonded Turntrans-77.89.7-174.7-67.1-173.216300115.2
468G35.9Very low42.4Very low44 Ų44114.8 Ų114.845%0.45466%0.661SS.*THydrogen-bonded Turntrans-133-3.8-171.200000117.8C466C466-G468 PolarHBondContact O-N 3.34Å; C466-G468 VanDerWaalsContact O-N 3.12Å
469F37.8Very low44.1Very low180 Ų180113.6 Ų113.679%0.78964%0.644SS**SBendtrans-126.114-170.4-77.5-79.4000115.2
470G36.8Very low45.7Very low51 Ų51116.3 Ų116.353%0.52664%0.644SS.*  trans-149.977.8171.800000109.6D472G470-D472 PolarHBondContact O-N 3.04Å
471T35Very low47.6Very low134 Ų134114 Ų11482%0.82264%0.641SS**SBendtrans-81.368.1170.557.90000109.1
472D42.5Very low49.3Very low102 Ų102113 Ų11355%0.54564%0.641SS.*SBendtrans-170113.8148.1-91.4-19000103.6G470 D474G470-D472 PolarHBondContact O-N 3.04Å; D472-D474 PolarHBondContact O-N 3.5Å
473D52Low50.7Low167 Ų167112.5 Ų112.589%0.89363%0.632SS**THydrogen-bonded Turntrans-583.8-175.2-72.5-49.5000114.6
474D56.6Low52.5Low137 Ų137108.5 Ų108.573%0.73360%0.598SS**THydrogen-bonded Turntrans-108.9-4.7-167.9-79.6-22.3000116D472 S487D472-D474 PolarHBondContact O-N 3.5Å; D474-S487 PolarHBondContact O-OG 3.46Å
475V64.5Low54.4Low34 Ų34106.4 Ų106.421%0.20659%0.585CS.*SBendtrans-79.4-33.7-175.3-172.40000112.3S487 Y490 C495V475-S487 PolarHBondContact O-N 3.43Å; V475-S487 VanDerWaalsContact O-N 3.09Å; V475-Y490 HydrophobicContact CG1-CD1 3.73Å; V475-Y490 HydrophobicContact CG1-CD2 4.48Å; V475-Y490 HydrophobicContact CG1-CE1 4.08Å; V475-Y490 HydrophobicContact CG1-CG 3.95Å; V475-C495 HydrophobicContact CG1-CB 3.67Å; V475-C495 WeakPolarHBondContact CG1-O 3.01Å
476C61.5Low56.1Low44 Ų44101.1 Ų101.130%0.29756%0.56SS.*EExtended strand (participates in β ladder)trans-102.4110179.1-158.70000111.3C484 V485C476-C484 WeakPolarHBondContact CA-SG 3.43Å; C476-C484 HydrophobicContact CB-CB 4.4Å; C476-C484 WeakPolarHBondContact CB-SG 3.11Å; C476-C484 WeakPolarHBondContact SG-CA 3.28Å; C476-C484 WeakPolarHBondContact SG-CB 3.31Å; C476-C484 CovalentContact SG-SG 1.99Å; C476-C484 PolarHBondContact SG-SG 3.1Å; C476-V485 CarbonylContact C-O 3.51Å
477K68.3Low58Low125 Ų12598.1 Ų98.154%0.54354%0.54SS..EExtended strand (participates in β ladder)trans-66.1-48178.7-72.4176.4172.5152.70112.7V485 C486K477-V485 HydrophobicContact CB-CB 4.38Å; K477-V485 HydrophobicContact CB-CG1 4.24Å; K477-V485 WeakPolarHBondContact CB-O 3.5Å; K477-V485 HydrophobicContact CD-CG1 4.48Å; K477-V485 PolarHBondContact N-O 3.46Å; K477-C486 PolarHBondContact NZ-O 2.98Å
478T67.6Low59.8Low70 Ų7098 Ų9843%0.42954%0.539SS..EExtended strand (participates in β ladder)trans-155.4147.9-177.150.50000110.6V485T478-V485 WeakPolarHBondContact O-CB 3.03Å; T478-V485 WeakPolarHBondContact O-CG2 3.46Å; T478-V485 PolarHBondContact O-N 3.19Å; T478-V485 WeakPolarHBondContact OG1-CB 2.98Å; T478-V485 VanDerWaalsContact OG1-CG2 3.3Å; T478-V485 WeakPolarHBondContact OG1-CG2 3.32Å
479F60.4Low61.3Low125 Ų12598.7 Ų98.755%0.54855%0.546SS..EExtended strand (participates in β ladder)trans-97.2112.1169.4-112.5-93.3000109.7C484F479-C484 HydrophobicContact CE2-CB 4.04Å; F479-C484 HydrophobicContact CZ-CB 4.28Å
480E62.4Low62.8Low129 Ų12992.8 Ų92.860%0.60352%0.519SS*.EExtended strand (participates in β ladder)trans-127133.3174.4-68.5-169.1167.800109.5S482 K483E480-S482 VanDerWaalsContact C-N 3.31Å; E480-S482 PolarHBondContact O-N 3.34Å; E480-K483 PolarHBondContact N-O 3.44Å; E480-K483 VanDerWaalsContact N-O 3.1Å; E480-K483 PolarHBondContact O-N 3.33Å; E480-K483 VanDerWaalsContact O-O 3.12Å
481N68.2Low64.3Low160 Ų16093.4 Ų93.486%0.85652%0.516SS*.THydrogen-bonded Turntrans49.545.2175.6-65.8-26000114.7K483N481-K483 PolarHBondContact O-N 3.26Å
482S63Low65.9Low117 Ų11788.4 Ų88.482%0.81849%0.49SS*.THydrogen-bonded Turntrans61.523.3180-49.80000114.7E480E480-S482 VanDerWaalsContact C-N 3.31Å; E480-S482 PolarHBondContact O-N 3.34Å
483K65.7Low67.3Low116 Ų11688.4 Ų88.450%0.50449%0.491SS..EExtended strand (participates in β ladder)trans-128.1147.9171.3-68.9-171.1173.4-113.10110.9E480 N481 D493E480-K483 PolarHBondContact N-O 3.44Å; E480-K483 VanDerWaalsContact N-O 3.1Å; E480-K483 PolarHBondContact O-N 3.33Å; E480-K483 VanDerWaalsContact O-O 3.12Å; N481-K483 PolarHBondContact O-N 3.26Å; K483-D493 IonicContact NZ-OD1 2.97Å; K483-D493 PolarHBondContact NZ-OD1 3.3Å
484C74.9Confident68.2Low16 Ų1686 Ų8611%0.10848%0.477CS..EExtended strand (participates in β ladder)trans-85.8131.7174.4177.90000110.5C476 F479 D493 C495C476-C484 WeakPolarHBondContact CA-SG 3.43Å; C476-C484 HydrophobicContact CB-CB 4.4Å; C476-C484 WeakPolarHBondContact CB-SG 3.11Å; C476-C484 WeakPolarHBondContact SG-CA 3.28Å; C476-C484 WeakPolarHBondContact SG-CB 3.31Å; C476-C484 CovalentContact SG-SG 1.99Å; C476-C484 PolarHBondContact SG-SG 3.1Å; F479-C484 HydrophobicContact CE2-CB 4.04Å; F479-C484 HydrophobicContact CZ-CB 4.28Å; C484-D493 WeakPolarHBondContact CB-O 3.3Å; C484-D493 PolarHBondContact N-O 3.24Å; C484-C495 PolarHBondContact SG-SG 3.17Å
485V80.8Confident69Low58 Ų5879.5 Ų79.535%0.35244%0.442SS..EExtended strand (participates in β ladder)trans-87.6118.4172.1177.90000108.8C476 K477 T478C476-V485 CarbonylContact C-O 3.51Å; K477-V485 HydrophobicContact CB-CB 4.38Å; K477-V485 HydrophobicContact CB-CG1 4.24Å; K477-V485 WeakPolarHBondContact CB-O 3.5Å; K477-V485 HydrophobicContact CD-CG1 4.48Å; K477-V485 PolarHBondContact N-O 3.46Å; T478-V485 WeakPolarHBondContact O-CB 3.03Å; T478-V485 WeakPolarHBondContact O-CG2 3.46Å; T478-V485 PolarHBondContact O-N 3.19Å; T478-V485 WeakPolarHBondContact OG1-CB 2.98Å; T478-V485 VanDerWaalsContact OG1-CG2 3.3Å; T478-V485 WeakPolarHBondContact OG1-CG2 3.32Å
486C73Confident69Low30 Ų3083.2 Ų83.220%0.20346%0.457CS..EExtended strand (participates in β ladder)trans-82.9147-170.3-51.70000114.9K477 Y490 C495K477-C486 PolarHBondContact NZ-O 2.98Å; C486-Y490 VanDerWaalsContact CB-O 3.29Å; C486-Y490 WeakPolarHBondContact CB-O 2.64Å; C486-C495 WeakPolarHBondContact CA-SG 2.83Å; C486-C495 HydrophobicContact CB-CB 3.76Å; C486-C495 WeakPolarHBondContact CB-SG 3.08Å; C486-C495 PolarHBondContact N-SG 3.08Å; C486-C495 WeakPolarHBondContact SG-CA 3.07Å; C486-C495 WeakPolarHBondContact SG-CB 3.14Å; C486-C495 CovalentContact SG-SG 2.02Å; C486-C495 PolarHBondContact SG-SG 3.03Å
487S76.4Confident69.3Low30 Ų3084.6 Ų84.621%0.2146%0.462CS..PPolyproline II helixtrans-61.6156.6162.3-75.30000111.5D474 V475 G489 Y490D474-S487 PolarHBondContact O-OG 3.46Å; V475-S487 PolarHBondContact O-N 3.43Å; V475-S487 VanDerWaalsContact O-N 3.09Å; S487-G489 PolarHBondContact O-N 2.97Å; S487-Y490 PolarHBondContact O-N 2.93Å; S487-Y490 VanDerWaalsContact O-N 3.13Å
488E72.8Confident69.1Low188 Ų18880.9 Ų80.988%0.87945%0.448SS*.THydrogen-bonded Turntrans-60.5130.8-176.4-170.2172.8-176.400110.3
489G67Low68.9Low59 Ų5979.5 Ų79.561%0.60845%0.448SS*.THydrogen-bonded Turntrans95.9-12.2-174.600000115.4S487S487-G489 PolarHBondContact O-N 2.97Å
490Y69.2Low69.3Low57 Ų5777.5 Ų77.522%0.22444%0.443CS..  trans-104.5145-178.2-65.4-92000112.7V475 C486 S487 D497 D498V475-Y490 HydrophobicContact CG1-CD1 3.73Å; V475-Y490 HydrophobicContact CG1-CD2 4.48Å; V475-Y490 HydrophobicContact CG1-CE1 4.08Å; V475-Y490 HydrophobicContact CG1-CG 3.95Å; C486-Y490 VanDerWaalsContact CB-O 3.29Å; C486-Y490 WeakPolarHBondContact CB-O 2.64Å; S487-Y490 PolarHBondContact O-N 2.93Å; S487-Y490 VanDerWaalsContact O-N 3.13Å; Y490-D497 CarbonylContact C-O 3.52Å; Y490-D497 VanDerWaalsContact CA-O 3.25Å; Y490-D497 WeakPolarHBondContact CA-O 2.84Å; Y490-D498 HydrophobicContact CD1-CB 4.2Å; Y490-D498 HydrophobicContact CE1-CB 3.86Å
491S68.9Low69.7Low64 Ų6474.1 Ų74.145%0.44843%0.429SS..BIsolated β-bridgetrans-139.5174173.367.20000113.2C495 Q496 D497S491-C495 CarbonylContact O-C 3.43Å; S491-C495 WeakPolarHBondContact O-CA 3.12Å; S491-Q496 PolarHBondContact O-N 3.32Å; S491-Q496 VanDerWaalsContact O-N 3.13Å; S491-D497 PolarHBondContact N-O 3.05Å; S491-D497 WeakPolarHBondContact O-CB 3.49Å; S491-D497 PolarHBondContact O-N 3.44Å; S491-D497 WeakPolarHBondContact OG-CB 3.22Å; S491-D497 PolarHBondContact OG-OD2 3.1Å
492G68.2Low70.2Confident28 Ų2867.6 Ų67.629%0.28940%0.396SS..SBendtrans103.3160.2-17600000113.1L494 C495G492-L494 PolarHBondContact O-N 2.88Å; G492-C495 PolarHBondContact O-N 2.78Å
493D72.1Confident70.4Confident103 Ų10368.6 Ų68.655%0.55139%0.39SS*.THydrogen-bonded Turntrans-64.7-21.2-177-74.4-40.1000112.8K483 C484K483-D493 IonicContact NZ-OD1 2.97Å; K483-D493 PolarHBondContact NZ-OD1 3.3Å; C484-D493 WeakPolarHBondContact CB-O 3.3Å; C484-D493 PolarHBondContact N-O 3.24Å
494L71.1Confident70.6Confident115 Ų11566 Ų6660%0.60240%0.397SS*.THydrogen-bonded Turntrans-117.715.3174.8-59.4176.1000112.2G492 Q496G492-L494 PolarHBondContact O-N 2.88Å; L494-Q496 VanDerWaalsContact N-OE1 3.11Å; L494-Q496 PolarHBondContact O-N 3.12Å
495C72.2Confident70.6Confident2 Ų270.5 Ų70.51%0.01442%0.424CS..SBendtrans56.231.7-176.9-53.90000114.5V475 C484 C486 S491 G492V475-C495 HydrophobicContact CG1-CB 3.67Å; V475-C495 WeakPolarHBondContact CG1-O 3.01Å; C484-C495 PolarHBondContact SG-SG 3.17Å; C486-C495 WeakPolarHBondContact CA-SG 2.83Å; C486-C495 HydrophobicContact CB-CB 3.76Å; C486-C495 WeakPolarHBondContact CB-SG 3.08Å; C486-C495 PolarHBondContact N-SG 3.08Å; C486-C495 WeakPolarHBondContact SG-CA 3.07Å; C486-C495 WeakPolarHBondContact SG-CB 3.14Å; C486-C495 CovalentContact SG-SG 2.02Å; C486-C495 PolarHBondContact SG-SG 3.03Å; S491-C495 CarbonylContact O-C 3.43Å; S491-C495 WeakPolarHBondContact O-CA 3.12Å; G492-C495 PolarHBondContact O-N 2.78Å
496Q65.5Low70.8Confident111 Ų11169 Ų6952%0.51942%0.415SS..  trans-82.2-12.3-173.675.8-69.4-24.400114.7S491 L494S491-Q496 PolarHBondContact O-N 3.32Å; S491-Q496 VanDerWaalsContact O-N 3.13Å; L494-Q496 VanDerWaalsContact N-OE1 3.11Å; L494-Q496 PolarHBondContact O-N 3.12Å
497D67.3Low71.5Confident73 Ų7368.4 Ų68.439%0.3941%0.411SS..BIsolated β-bridgetrans-94.8122.2-179.5-46.3-32.6000109Y490 S491Y490-D497 CarbonylContact C-O 3.52Å; Y490-D497 VanDerWaalsContact CA-O 3.25Å; Y490-D497 WeakPolarHBondContact CA-O 2.84Å; S491-D497 PolarHBondContact N-O 3.05Å; S491-D497 WeakPolarHBondContact O-CB 3.49Å; S491-D497 PolarHBondContact O-N 3.44Å; S491-D497 WeakPolarHBondContact OG-CB 3.22Å; S491-D497 PolarHBondContact OG-OD2 3.1Å
498D64.9Low72Confident47 Ų4772.1 Ų72.125%0.25142%0.424SS..  trans-104.55.5-170.464.9-31.8000115.8Y490 Y517 K518Y490-D498 HydrophobicContact CD1-CB 4.2Å; Y490-D498 HydrophobicContact CE1-CB 3.86Å; D498-Y517 WeakPolarHBondContact OD2-CA 3.47Å; D498-Y517 WeakPolarHBondContact OD2-CD2 3.37Å; D498-K518 PolarHBondContact OD2-N 3.29Å
499G63.9Low72.5Confident42 Ų4265.8 Ų65.843%0.43340%0.396SS..  trans86.7132.2178.600000113.4N501G499-N501 PolarHBondContact O-N 2.77Å
500D67.2Low72.8Confident82 Ų8268.5 Ų68.544%0.43939%0.389SS..  trans-67.7107.6-172.5176.71.2000112.7C502 I503 D515D500-C502 PolarHBondContact O-N 3.08Å; D500-C502 WeakPolarHBondContact OD1-CA 3.49Å; D500-C502 WeakPolarHBondContact OD1-CB 3.29Å; D500-C502 PolarHBondContact OD1-N 2.74Å; D500-I503 HydrophobicContact CB-CD1 3.82Å; D500-I503 HydrophobicContact CB-CG1 3.88Å; D500-I503 WeakPolarHBondContact O-CB 2.98Å; D500-I503 WeakPolarHBondContact O-CD1 3.32Å; D500-I503 VanDerWaalsContact O-CG1 3.22Å; D500-I503 WeakPolarHBondContact O-CG1 3.09Å; D500-I503 PolarHBondContact O-N 2.89Å; D500-D515 WeakPolarHBondContact CA-OD2 3.41Å
501N70.8Confident73.2Confident58 Ų5866.7 Ų66.731%0.3139%0.386SS..THydrogen-bonded Turntrans-74.5-5.1179.1-56.9-77.9000113.4G499 I503 D515 Y516G499-N501 PolarHBondContact O-N 2.77Å; N501-I503 VanDerWaalsContact C-N 3.29Å; N501-D515 WeakPolarHBondContact CA-OD1 3.15Å; N501-D515 WeakPolarHBondContact CB-OD1 3.25Å; N501-D515 PolarHBondContact N-OD1 3.34Å; N501-D515 PolarHBondContact ND2-OD1 3.18Å; N501-Y516 PolarHBondContact ND2-O 2.65Å; N501-Y516 VanDerWaalsContact ND2-O 3.14Å
502C78.7Confident73.6Confident24 Ų2467.4 Ų67.416%0.16239%0.387CS..THydrogen-bonded Turntrans-83.7-4.9170.5-68.60000113D500 G504 T505 C513D500-C502 PolarHBondContact O-N 3.08Å; D500-C502 WeakPolarHBondContact OD1-CA 3.49Å; D500-C502 WeakPolarHBondContact OD1-CB 3.29Å; D500-C502 PolarHBondContact OD1-N 2.74Å; C502-G504 PolarHBondContact O-N 3.12Å; C502-T505 PolarHBondContact O-N 3.13Å; C502-C513 WeakPolarHBondContact CA-SG 3.44Å; C502-C513 HydrophobicContact CB-CB 3.77Å; C502-C513 WeakPolarHBondContact CB-SG 3.09Å; C502-C513 WeakPolarHBondContact SG-CB 3.48Å; C502-C513 PolarHBondContact SG-O 2.92Å; C502-C513 CovalentContact SG-SG 2.04Å; C502-C513 PolarHBondContact SG-SG 2.96Å
503I67.1Low74.2Confident137 Ų13767.7 Ų67.770%0.70338%0.384SS*.THydrogen-bonded Turntrans-62.8104.7170.8-65.1173.3000109.1D500 N501D500-I503 HydrophobicContact CB-CD1 3.82Å; D500-I503 HydrophobicContact CB-CG1 3.88Å; D500-I503 WeakPolarHBondContact O-CB 2.98Å; D500-I503 WeakPolarHBondContact O-CD1 3.32Å; D500-I503 VanDerWaalsContact O-CG1 3.22Å; D500-I503 WeakPolarHBondContact O-CG1 3.09Å; D500-I503 PolarHBondContact O-N 2.89Å; N501-I503 VanDerWaalsContact C-N 3.29Å
504G71.7Confident74.5Confident63 Ų6363.3 Ų63.365%0.64936%0.361SS*.THydrogen-bonded Turntrans134.2-6.8-177.700000114.8C502C502-G504 PolarHBondContact O-N 3.12Å
505T74.7Confident74.6Confident109 Ų10960.3 Ų60.367%0.66935%0.345SS*.  trans50.858.1-177.5560000112.7C502 C507C502-T505 PolarHBondContact O-N 3.13Å; T505-C507 VanDerWaalsContact C-N 3.3Å; T505-C507 PolarHBondContact O-N 2.76Å
506P84.9Confident74.5Confident26 Ų2662.9 Ų62.917%0.16936%0.355CS..  trans-64.8-35.8-176.725.9-32.9000112.3Y520P506-Y520 HydrophobicContact CB-CD2 4.07Å; P506-Y520 HydrophobicContact CB-CE1 4.08Å; P506-Y520 HydrophobicContact CB-CE2 3.37Å; P506-Y520 WeakPolarHBondContact CB-OH 3.42Å; P506-Y520 HydrophobicContact CG-CD1 4.24Å; P506-Y520 HydrophobicContact CG-CD2 3.55Å; P506-Y520 HydrophobicContact CG-CE1 4.13Å; P506-Y520 HydrophobicContact CG-CE2 3.43Å; P506-Y520 VanDerWaalsContact CG-CE2 3.43Å; P506-Y520 HydrophobicContact CG-CG 3.97Å
507C86.6Confident74.4Confident18 Ų1863.7 Ų63.712%0.12235%0.354CS..  trans-74.1140.2-179-460000112.6T505 A511 C513 C522T505-C507 VanDerWaalsContact C-N 3.3Å; T505-C507 PolarHBondContact O-N 2.76Å; C507-A511 HydrophobicContact CB-CB 3.75Å; C507-C513 WeakPolarHBondContact SG-CB 3.2Å; C507-C522 WeakPolarHBondContact CA-SG 3.31Å; C507-C522 HydrophobicContact CB-CB 3.69Å; C507-C522 WeakPolarHBondContact CB-SG 3.32Å; C507-C522 WeakPolarHBondContact SG-CA 2.99Å; C507-C522 WeakPolarHBondContact SG-CB 3.22Å; C507-C522 CovalentContact SG-SG 2.02Å; C507-C522 PolarHBondContact SG-SG 3.31Å
508K86.6Confident74.3Confident108 Ų10866.6 Ų66.647%0.4736%0.363SS..  trans-108.3173.8179.7-56.3-56.4178.2-158.40110.9Y510 A511 H532 E534K508-Y510 PolarHBondContact O-N 2.75Å; K508-A511 WeakPolarHBondContact O-CB 3.19Å; K508-A511 PolarHBondContact O-N 2.85Å; K508-H532 WeakPolarHBondContact CA-O 3.44Å; K508-H532 WeakPolarHBondContact CB-O 3.39Å; K508-H532 PolarHBondContact N-O 2.86Å; K508-E534 HydrophobicContact CB-CB 4.45Å; K508-E534 HydrophobicContact CG-CB 4.36Å
509N83.5Confident74.9Confident56 Ų5670.3 Ų70.330%0.29937%0.374SS..THydrogen-bonded Turntrans45.655.4169-56.7-33.9000114.4A511 Y528 C533 E534N509-A511 PolarHBondContact O-N 2.69Å; N509-A511 VanDerWaalsContact O-N 3.17Å; N509-Y528 HydrophobicContact CB-CD1 3.39Å; N509-Y528 HydrophobicContact CB-CD2 3.8Å; N509-Y528 HydrophobicContact CB-CE1 3.46Å; N509-Y528 VanDerWaalsContact CB-CE1 3.46Å; N509-Y528 HydrophobicContact CB-CE2 3.85Å; N509-Y528 HydrophobicContact CB-CG 3.55Å; N509-Y528 VanDerWaalsContact CG-CE1 3.41Å; N509-Y528 VanDerWaalsContact ND2-CD1 3.29Å; N509-Y528 WeakPolarHBondContact ND2-CD1 3.38Å; N509-Y528 WeakPolarHBondContact ND2-CE1 3.31Å; N509-C533 VanDerWaalsContact CB-O 3.31Å; N509-C533 WeakPolarHBondContact CB-O 3.28Å; N509-C533 PolarHBondContact ND2-O 2.79Å; N509-E534 WeakPolarHBondContact ND2-CA 3.43Å; N509-E534 PolarHBondContact ND2-O 2.73Å
510Y73.2Confident75.7Confident116 Ų11672.2 Ų72.246%0.45537%0.368SS..THydrogen-bonded Turntrans65.415.1175-44.6-82.1000115.4S148 K508 Y528 Q555S148-Y510 PolarHBondContact OG-OH 3.2Å; K508-Y510 PolarHBondContact O-N 2.75Å; Y510-Y528 HydrophobicContact CD2-CE2 4.22Å; Y510-Q555 VanDerWaalsContact CD2-NE2 3.34Å
511A77.2Confident76.5Confident19 Ų1972.4 Ų72.416%0.15737%0.367CS..PPolyproline II helixtrans-72.9143.6176.800000112.8C507 K508 N509 C522 I523 C533C507-A511 HydrophobicContact CB-CB 3.75Å; K508-A511 WeakPolarHBondContact O-CB 3.19Å; K508-A511 PolarHBondContact O-N 2.85Å; N509-A511 PolarHBondContact O-N 2.69Å; N509-A511 VanDerWaalsContact O-N 3.17Å; A511-C522 HydrophobicContact CB-CB 4.46Å; A511-I523 CarbonylContact C-O 3.6Å; A511-I523 WeakPolarHBondContact CA-O 3.49Å; A511-I523 VanDerWaalsContact CB-O 3.29Å; A511-I523 WeakPolarHBondContact CB-O 3.42Å; A511-C533 HydrophobicContact CB-CB 3.5Å; A511-C533 VanDerWaalsContact CB-CB 3.5Å; A511-C533 WeakPolarHBondContact CB-SG 3.3Å
512V77.6Confident77.3Confident79 Ų7970.4 Ų70.448%0.47936%0.357SS..EExtended strand (participates in β ladder)trans-87125.2176.6179.10000108.7I523V512-I523 HydrophobicContact CB-CB 4.34Å; V512-I523 PolarHBondContact N-O 2.65Å; V512-I523 PolarHBondContact O-N 3.3Å
513C81.2Confident77.5Confident34 Ų3472.9 Ų72.923%0.2337%0.368CS..EExtended strand (participates in β ladder)trans-85.6121.2172.4-172.40000109.6C502 C507C502-C513 WeakPolarHBondContact CA-SG 3.44Å; C502-C513 HydrophobicContact CB-CB 3.77Å; C502-C513 WeakPolarHBondContact CB-SG 3.09Å; C502-C513 WeakPolarHBondContact SG-CB 3.48Å; C502-C513 PolarHBondContact SG-O 2.92Å; C502-C513 CovalentContact SG-SG 2.04Å; C502-C513 PolarHBondContact SG-SG 2.96Å; C507-C513 WeakPolarHBondContact SG-CB 3.2Å
514E78.7Confident78.1Confident11 Ų1168.3 Ų68.35%0.05135%0.348CS..EExtended strand (participates in β ladder)trans-104123.8170.3-68.3-166156.800109.9P431 Y432 Y516 Y520 E521 I523P431-E514 WeakPolarHBondContact CB-OE1 3.49Å; P431-E514 VanDerWaalsContact CG-OE1 3.26Å; P431-E514 WeakPolarHBondContact CG-OE1 3.46Å; Y432-E514 PolarHBondContact OH-OE1 3.02Å; E514-Y516 HydrophobicContact CB-CD2 4.3Å; E514-Y516 HydrophobicContact CB-CE2 3.56Å; E514-Y516 WeakPolarHBondContact O-CD2 3.5Å; E514-Y516 PolarHBondContact OE2-OH 3.09Å; E514-Y520 CarbonylContact O-C 3.51Å; E514-Y520 VanDerWaalsContact O-CA 3.25Å; E514-Y520 WeakPolarHBondContact O-CA 3.36Å; E514-E521 PolarHBondContact N-O 3.39Å; E514-E521 PolarHBondContact O-N 2.05Å; E514-I523 HydrophobicContact CG-CD1 3.83Å; E514-I523 HydrophobicContact CG-CG1 4.39Å; E514-I523 VanDerWaalsContact OE1-CD1 3.3Å; E514-I523 WeakPolarHBondContact OE1-CD1 3.32Å
515D73.5Confident78.1Confident52 Ų5266.4 Ų66.428%0.27833%0.326SS..EExtended strand (participates in β ladder)trans-84.1133.5177.7-176.138.6000110.6D500 N501D500-D515 WeakPolarHBondContact CA-OD2 3.41Å; N501-D515 WeakPolarHBondContact CA-OD1 3.15Å; N501-D515 WeakPolarHBondContact CB-OD1 3.25Å; N501-D515 PolarHBondContact N-OD1 3.34Å; N501-D515 PolarHBondContact ND2-OD1 3.18Å
516Y69Low78Confident56 Ų5664.6 Ų64.622%0.2232%0.316CS..EExtended strand (participates in β ladder)trans-135.1165.9-180-69.3-84.3000109.5N501 E514 K518 R519 E521N501-Y516 PolarHBondContact ND2-O 2.65Å; N501-Y516 VanDerWaalsContact ND2-O 3.14Å; E514-Y516 HydrophobicContact CB-CD2 4.3Å; E514-Y516 HydrophobicContact CB-CE2 3.56Å; E514-Y516 WeakPolarHBondContact O-CD2 3.5Å; E514-Y516 PolarHBondContact OE2-OH 3.09Å; Y516-K518 PolarHBondContact O-N 3.05Å; Y516-R519 CarbonylContact C-O 3.56Å; Y516-R519 WeakPolarHBondContact CA-O 3.43Å; Y516-R519 WeakPolarHBondContact CB-O 3.5Å; Y516-R519 HydrophobicContact CG-CG 4.38Å; Y516-R519 PolarHBondContact N-O 3.27Å; Y516-R519 PolarHBondContact O-N 3.25Å; Y516-E521 HydrophobicContact CD2-CB 4.04Å; Y516-E521 HydrophobicContact CE2-CB 3.61Å
517Y63.8Low77.7Confident127 Ų12763.8 Ų63.850%0.49831%0.312SS..THydrogen-bonded Turntrans-52.5109.3177-175.7-102000112D498 R519D498-Y517 WeakPolarHBondContact OD2-CA 3.47Å; D498-Y517 WeakPolarHBondContact OD2-CD2 3.37Å; Y517-R519 PolarHBondContact O-N 3.12Å
518K66.1Low77.6Confident134 Ų13464.5 Ų64.558%0.58331%0.312SS*.THydrogen-bonded Turntrans56.317.5-176-62.2-179.9175.4168.20116.7D498 Y516D498-K518 PolarHBondContact OD2-N 3.29Å; Y516-K518 PolarHBondContact O-N 3.05Å
519R76.5Confident77.5Confident126 Ų12662.7 Ų62.748%0.47531%0.31SS..EExtended strand (participates in β ladder)trans-150.3162.2178.673.4-177.7-176.699.56.1110.9Y516 Y517 E521Y516-R519 CarbonylContact C-O 3.56Å; Y516-R519 WeakPolarHBondContact CA-O 3.43Å; Y516-R519 WeakPolarHBondContact CB-O 3.5Å; Y516-R519 HydrophobicContact CG-CG 4.38Å; Y516-R519 PolarHBondContact N-O 3.27Å; Y516-R519 PolarHBondContact O-N 3.25Å; Y517-R519 PolarHBondContact O-N 3.12Å; R519-E521 IonicContact CZ-OE2 3.46Å; R519-E521 IonicContact NH1-OE2 2.72Å; R519-E521 PolarHBondContact NH1-OE2 3.46Å; R519-E521 IonicContact NH2-OE2 2.65Å
520Y81.2Confident77.8Confident81 Ų8161.2 Ų61.232%0.31831%0.308SS..EExtended strand (participates in β ladder)trans-121.6161.2165.565.9-88.6000109.9P506 E514 H532P506-Y520 HydrophobicContact CB-CD2 4.07Å; P506-Y520 HydrophobicContact CB-CE1 4.08Å; P506-Y520 HydrophobicContact CB-CE2 3.37Å; P506-Y520 WeakPolarHBondContact CB-OH 3.42Å; P506-Y520 HydrophobicContact CG-CD1 4.24Å; P506-Y520 HydrophobicContact CG-CD2 3.55Å; P506-Y520 HydrophobicContact CG-CE1 4.13Å; P506-Y520 HydrophobicContact CG-CE2 3.43Å; P506-Y520 VanDerWaalsContact CG-CE2 3.43Å; P506-Y520 HydrophobicContact CG-CG 3.97Å; E514-Y520 CarbonylContact O-C 3.51Å; E514-Y520 VanDerWaalsContact O-CA 3.25Å; E514-Y520 WeakPolarHBondContact O-CA 3.36Å; Y520-H532 AromaticContact CE2-ND1 3.87Å; Y520-H532 AromaticContact CZ-CE1 3.86Å; Y520-H532 PolarHBondContact OH-CE1 3.2Å; Y520-H532 PolarHBondContact OH-ND1 3.43Å
521E84Confident78.6Confident86 Ų8662.9 Ų62.940%0.40232%0.32SS..EExtended strand (participates in β ladder)trans-130.3133.3173.7-162.7163.8160.700109.4E514 Y516 R519E514-E521 PolarHBondContact N-O 3.39Å; E514-E521 PolarHBondContact O-N 2.05Å; Y516-E521 HydrophobicContact CD2-CB 4.04Å; Y516-E521 HydrophobicContact CE2-CB 3.61Å; R519-E521 IonicContact CZ-OE2 3.46Å; R519-E521 IonicContact NH1-OE2 2.72Å; R519-E521 PolarHBondContact NH1-OE2 3.46Å; R519-E521 IonicContact NH2-OE2 2.65Å
522C87.2Confident79.2Confident17 Ų1764.6 Ų64.612%0.11533%0.325CS..EExtended strand (participates in β ladder)trans-97.5110.7176.8-64.90000110C507 A511 C524 E531C507-C522 WeakPolarHBondContact CA-SG 3.31Å; C507-C522 HydrophobicContact CB-CB 3.69Å; C507-C522 WeakPolarHBondContact CB-SG 3.32Å; C507-C522 WeakPolarHBondContact SG-CA 2.99Å; C507-C522 WeakPolarHBondContact SG-CB 3.22Å; C507-C522 CovalentContact SG-SG 2.02Å; C507-C522 PolarHBondContact SG-SG 3.31Å; A511-C522 HydrophobicContact CB-CB 4.46Å; C522-C524 PolarHBondContact O-N 3.38Å; C522-E531 WeakPolarHBondContact CB-O 3.32Å
523I83.6Confident79.8Confident76 Ų7660.9 Ų60.939%0.3930%0.302SS..EExtended strand (participates in β ladder)trans-83105.6172.1-58.2-179.8000108.1A511 V512 E514A511-I523 CarbonylContact C-O 3.6Å; A511-I523 WeakPolarHBondContact CA-O 3.49Å; A511-I523 VanDerWaalsContact CB-O 3.29Å; A511-I523 WeakPolarHBondContact CB-O 3.42Å; V512-I523 HydrophobicContact CB-CB 4.34Å; V512-I523 PolarHBondContact N-O 2.65Å; V512-I523 PolarHBondContact O-N 3.3Å; E514-I523 HydrophobicContact CG-CD1 3.83Å; E514-I523 HydrophobicContact CG-CG1 4.39Å; E514-I523 VanDerWaalsContact OE1-CD1 3.3Å; E514-I523 WeakPolarHBondContact OE1-CD1 3.32Å
524C78.5Confident80.2Confident41 Ų4163.6 Ų63.628%0.27731%0.312SS..PPolyproline II helixtrans-66.6136.8-177-53.70000112.5C522 Y528 C533C522-C524 PolarHBondContact O-N 3.38Å; C524-Y528 WeakPolarHBondContact CB-O 3.39Å; C524-C533 WeakPolarHBondContact CA-SG 3.5Å; C524-C533 HydrophobicContact CB-CB 3.6Å; C524-C533 WeakPolarHBondContact CB-SG 3.42Å; C524-C533 PolarHBondContact N-SG 3.01Å; C524-C533 WeakPolarHBondContact SG-CA 3.47Å; C524-C533 WeakPolarHBondContact SG-CB 3.47Å; C524-C533 CovalentContact SG-SG 2.03Å; C524-C533 PolarHBondContact SG-SG 3.1Å
525A73.2Confident80.7Confident22 Ų2267.2 Ų67.218%0.18233%0.33CS..PPolyproline II helixtrans-60150165.500000109.9G527 Y528A525-G527 PolarHBondContact O-N 3.29Å; A525-Y528 HydrophobicContact CB-CD2 4.15Å; A525-Y528 PolarHBondContact O-N 3.38Å
526P73Confident81.3Confident72 Ų7268.9 Ų68.947%0.46834%0.34SS..THydrogen-bonded Turntrans-48.4139.3172.1-26.835.1000111.3Y528 D556P526-Y528 VanDerWaalsContact C-N 3.31Å; P526-D556 HydrophobicContact CB-CB 3.96Å
527G77.3Confident82Confident8 Ų869.6 Ų69.68%0.08235%0.346CS..THydrogen-bonded Turntrans85.5-5.7-17600000115.5A525 I537 Q555A525-G527 PolarHBondContact O-N 3.29Å; G527-I537 VanDerWaalsContact O-CB 3.31Å; G527-I537 WeakPolarHBondContact O-CB 3.22Å; G527-I537 WeakPolarHBondContact O-CG1 3.08Å; G527-I537 PolarHBondContact O-N 2.97Å; G527-Q555 WeakPolarHBondContact CA-O 3.37Å
528Y84Confident83.1Confident34 Ų3467.9 Ų67.913%0.13335%0.346CS..EExtended strand (participates in β ladder)trans-117.7154.1174-61-81.1000113.4N509 Y510 C524 A525 P526 I535 D536 Q555N509-Y528 HydrophobicContact CB-CD1 3.39Å; N509-Y528 HydrophobicContact CB-CD2 3.8Å; N509-Y528 HydrophobicContact CB-CE1 3.46Å; N509-Y528 VanDerWaalsContact CB-CE1 3.46Å; N509-Y528 HydrophobicContact CB-CE2 3.85Å; N509-Y528 HydrophobicContact CB-CG 3.55Å; N509-Y528 VanDerWaalsContact CG-CE1 3.41Å; N509-Y528 VanDerWaalsContact ND2-CD1 3.29Å; N509-Y528 WeakPolarHBondContact ND2-CD1 3.38Å; N509-Y528 WeakPolarHBondContact ND2-CE1 3.31Å; Y510-Y528 HydrophobicContact CD2-CE2 4.22Å; C524-Y528 WeakPolarHBondContact CB-O 3.39Å; A525-Y528 HydrophobicContact CB-CD2 4.15Å; A525-Y528 PolarHBondContact O-N 3.38Å; P526-Y528 VanDerWaalsContact C-N 3.31Å; Y528-I535 CarbonylContact C-O 3.14Å; Y528-I535 WeakPolarHBondContact CA-O 3.31Å; Y528-D536 HydrophobicContact CD1-CB 4.28Å; Y528-D536 HydrophobicContact CE1-CB 4.06Å; Y528-Q555 HydrophobicContact CE2-CG 3.66Å; Y528-Q555 VanDerWaalsContact CE2-NE2 3.29Å; Y528-Q555 WeakPolarHBondContact OH-CG 3.24Å; Y528-Q555 PolarHBondContact OH-NE2 3.39Å
529T86.5Confident84.1Confident69 Ų6963.1 Ų63.142%0.42333%0.325SS..EExtended strand (participates in β ladder)trans-146.8-179.4175.8-164.90000110.4C533 E534 I535 I537T529-C533 CarbonylContact O-C 3.58Å; T529-C533 WeakPolarHBondContact O-CA 3.29Å; T529-E534 PolarHBondContact O-N 3.41Å; T529-I535 HydrophobicContact CG2-CB 3.69Å; T529-I535 HydrophobicContact CG2-CD1 4.42Å; T529-I535 HydrophobicContact CG2-CG2 3.76Å; T529-I535 PolarHBondContact N-O 3.19Å; T529-I535 WeakPolarHBondContact O-CA 3.46Å; T529-I535 WeakPolarHBondContact O-CB 3.11Å; T529-I535 PolarHBondContact O-N 2.87Å; T529-I537 HydrophobicContact CG2-CG1 4.11Å
530G89.6Confident84.8Confident25 Ų2558 Ų5826%0.25831%0.309SS..SBendtrans101.9166.2-170.900000112.7H532 C533G530-H532 VanDerWaalsContact C-N 3.27Å; G530-H532 PolarHBondContact O-N 3.07Å; G530-C533 PolarHBondContact O-N 3.42Å
531E88.9Confident85.1Confident152 Ų15257.5 Ų57.571%0.7132%0.322SS*.THydrogen-bonded Turntrans-67.1-31-177.6-175.5179.1171.800112C522C522-E531 WeakPolarHBondContact CB-O 3.32Å
532H90.9Very high85.3Confident55 Ų5557.9 Ų57.926%0.25533%0.334SS..THydrogen-bonded Turntrans-114.418.3175-53.9-41.3000111.1K508 Y520 G530 E534K508-H532 WeakPolarHBondContact CA-O 3.44Å; K508-H532 WeakPolarHBondContact CB-O 3.39Å; K508-H532 PolarHBondContact N-O 2.86Å; Y520-H532 AromaticContact CE2-ND1 3.87Å; Y520-H532 AromaticContact CZ-CE1 3.86Å; Y520-H532 PolarHBondContact OH-CE1 3.2Å; Y520-H532 PolarHBondContact OH-ND1 3.43Å; G530-H532 VanDerWaalsContact C-N 3.27Å; G530-H532 PolarHBondContact O-N 3.07Å; H532-E534 VanDerWaalsContact CA-OE2 3.22Å; H532-E534 WeakPolarHBondContact CA-OE2 3.46Å; H532-E534 WeakPolarHBondContact CB-OE2 3.31Å; H532-E534 PolarHBondContact N-OE2 3.38Å; H532-E534 PolarHBondContact O-N 3.09Å
533C88.4Confident85.4Confident0 Ų061.2 Ų61.20%036%0.357CS..SBendtrans59.729.8-179.1-49.40000113.8N509 A511 C524 T529 G530N509-C533 VanDerWaalsContact CB-O 3.31Å; N509-C533 WeakPolarHBondContact CB-O 3.28Å; N509-C533 PolarHBondContact ND2-O 2.79Å; A511-C533 HydrophobicContact CB-CB 3.5Å; A511-C533 VanDerWaalsContact CB-CB 3.5Å; A511-C533 WeakPolarHBondContact CB-SG 3.3Å; C524-C533 WeakPolarHBondContact CA-SG 3.5Å; C524-C533 HydrophobicContact CB-CB 3.6Å; C524-C533 WeakPolarHBondContact CB-SG 3.42Å; C524-C533 PolarHBondContact N-SG 3.01Å; C524-C533 WeakPolarHBondContact SG-CA 3.47Å; C524-C533 WeakPolarHBondContact SG-CB 3.47Å; C524-C533 CovalentContact SG-SG 2.03Å; C524-C533 PolarHBondContact SG-SG 3.1Å; T529-C533 CarbonylContact O-C 3.58Å; T529-C533 WeakPolarHBondContact O-CA 3.29Å; G530-C533 PolarHBondContact O-N 3.42Å
534E90.9Very high85.8Confident92 Ų9258.2 Ų58.243%0.4334%0.343SS..  trans-80.3-12.3-174.169.9-76.1178.700114.5K508 N509 T529 H532K508-E534 HydrophobicContact CB-CB 4.45Å; K508-E534 HydrophobicContact CG-CB 4.36Å; N509-E534 WeakPolarHBondContact ND2-CA 3.43Å; N509-E534 PolarHBondContact ND2-O 2.73Å; T529-E534 PolarHBondContact O-N 3.41Å; H532-E534 VanDerWaalsContact CA-OE2 3.22Å; H532-E534 WeakPolarHBondContact CA-OE2 3.46Å; H532-E534 WeakPolarHBondContact CB-OE2 3.31Å; H532-E534 PolarHBondContact N-OE2 3.38Å; H532-E534 PolarHBondContact O-N 3.09Å
535I88.3Confident86.5Confident86 Ų8657.2 Ų57.244%0.44134%0.336SS..EExtended strand (participates in β ladder)trans-102.6122.1-173.6-52.8176.3000109.6Y528 T529Y528-I535 CarbonylContact C-O 3.14Å; Y528-I535 WeakPolarHBondContact CA-O 3.31Å; T529-I535 HydrophobicContact CG2-CB 3.69Å; T529-I535 HydrophobicContact CG2-CD1 4.42Å; T529-I535 HydrophobicContact CG2-CG2 3.76Å; T529-I535 PolarHBondContact N-O 3.19Å; T529-I535 WeakPolarHBondContact O-CA 3.46Å; T529-I535 WeakPolarHBondContact O-CB 3.11Å; T529-I535 PolarHBondContact O-N 2.87Å
536D85.6Confident87.4Confident88 Ų8861.9 Ų61.947%0.47135%0.352SS..EExtended strand (participates in β ladder)trans-78133.9170.8-172.215.3000110.6Y528Y528-D536 HydrophobicContact CD1-CB 4.28Å; Y528-D536 HydrophobicContact CE1-CB 4.06Å
537I84.8Confident88.4Confident70 Ų7061.8 Ų61.836%0.35935%0.348SS..PPolyproline II helixtrans-86.4116.7-178.4-64.6173.3000108.5G527 T529 E539 Q553G527-I537 VanDerWaalsContact O-CB 3.31Å; G527-I537 WeakPolarHBondContact O-CB 3.22Å; G527-I537 WeakPolarHBondContact O-CG1 3.08Å; G527-I537 PolarHBondContact O-N 2.97Å; T529-I537 HydrophobicContact CG2-CG1 4.11Å; I537-E539 HydrophobicContact CG2-CG 4.49Å; I537-E539 PolarHBondContact O-N 3.01Å; I537-E539 VanDerWaalsContact O-N 3.08Å; I537-Q553 PolarHBondContact O-NE2 3.38Å
538D87.7Confident89Confident92 Ų9270.8 Ų70.849%0.49238%0.384SS..  trans-7595.6172.7-178.62.1000111.2C540 A541D538-C540 PolarHBondContact O-N 3.47Å; D538-C540 WeakPolarHBondContact OD1-CA 3.41Å; D538-C540 VanDerWaalsContact OD1-CB 3.31Å; D538-C540 WeakPolarHBondContact OD1-CB 3.48Å; D538-C540 PolarHBondContact OD1-N 2.72Å; D538-A541 HydrophobicContact CB-CB 4.16Å; D538-A541 WeakPolarHBondContact O-CB 3.47Å; D538-A541 PolarHBondContact O-N 3.42Å; D538-A541 PolarHBondContact OD1-N 3.11Å; D538-A541 VanDerWaalsContact OD1-N 3.14Å
539E85.4Confident89.4Confident33 Ų3369.9 Ų69.915%0.15439%0.385CS..G310 helixtrans-68.6-22.9176.8-66.694-161.200113.3I537 A541 S542 Q553 D556 Y557 Y558I537-E539 HydrophobicContact CG2-CG 4.49Å; I537-E539 PolarHBondContact O-N 3.01Å; I537-E539 VanDerWaalsContact O-N 3.08Å; E539-A541 VanDerWaalsContact C-N 3.28Å; E539-A541 PolarHBondContact O-N 2.94Å; E539-S542 PolarHBondContact O-OG 2.82Å; E539-Q553 VanDerWaalsContact N-CD 3.32Å; E539-Q553 VanDerWaalsContact N-NE2 3.14Å; E539-Q553 VanDerWaalsContact OE2-CD 3.31Å; E539-Q553 PolarHBondContact OE2-NE2 2.85Å; E539-Q553 PolarHBondContact OE2-OE1 2.98Å; E539-D556 WeakPolarHBondContact OE1-CA 3.25Å; E539-Y557 PolarHBondContact OE2-N 2.96Å; E539-Y557 VanDerWaalsContact OE2-N 3.13Å; E539-Y558 HydrophobicContact CB-CD1 3.84Å
540C91.1Very high89.8Confident19 Ų1970.6 Ų70.613%0.12839%0.39CS..G310 helixtrans-74.3-14.8173.6-75.80000113.5D538 S542 S543 C551D538-C540 PolarHBondContact O-N 3.47Å; D538-C540 WeakPolarHBondContact OD1-CA 3.41Å; D538-C540 VanDerWaalsContact OD1-CB 3.31Å; D538-C540 WeakPolarHBondContact OD1-CB 3.48Å; D538-C540 PolarHBondContact OD1-N 2.72Å; C540-S542 PolarHBondContact O-N 3.26Å; C540-S543 PolarHBondContact O-N 2.86Å; C540-C551 WeakPolarHBondContact CA-SG 3.41Å; C540-C551 HydrophobicContact CB-CB 3.9Å; C540-C551 WeakPolarHBondContact CB-SG 3.44Å; C540-C551 VanDerWaalsContact SG-C 3.56Å; C540-C551 WeakPolarHBondContact SG-CB 3.31Å; C540-C551 CovalentContact SG-SG 2.05Å; C540-C551 PolarHBondContact SG-SG 3.39Å
541A88.8Confident90Very high71 Ų7171.1 Ų71.159%0.58739%0.389SS*.G310 helixtrans-55.7-28.9179.200000113.2D538 E539 S543D538-A541 HydrophobicContact CB-CB 4.16Å; D538-A541 WeakPolarHBondContact O-CB 3.47Å; D538-A541 PolarHBondContact O-N 3.42Å; D538-A541 PolarHBondContact OD1-N 3.11Å; D538-A541 VanDerWaalsContact OD1-N 3.14Å; E539-A541 VanDerWaalsContact C-N 3.28Å; E539-A541 PolarHBondContact O-N 2.94Å; A541-S543 PolarHBondContact O-N 3.4Å
542S87.8Confident90Very high93 Ų9367.5 Ų67.565%0.6537%0.372SS*.G310 helixtrans-77-3.6177.466.90000114.7E539 C540E539-S542 PolarHBondContact O-OG 2.82Å; C540-S542 PolarHBondContact O-N 3.26Å
543S90.3Very high89.5Confident88 Ų8867.8 Ų67.862%0.61537%0.373SS*.  trans49.259.7-173.5-61.90000113.2C540 A541 C545C540-S543 PolarHBondContact O-N 2.86Å; A541-S543 PolarHBondContact O-N 3.4Å; S543-C545 PolarHBondContact O-N 2.99Å
544P91.3Very high89Confident12 Ų1271.7 Ų71.78%0.07839%0.391CS..  trans-71.3-30-17127-33.9000113.8K546 Y558P544-K546 PolarHBondContact O-N 3.17Å; P544-Y558 HydrophobicContact CB-CD2 4.06Å; P544-Y558 HydrophobicContact CB-CE1 4.02Å; P544-Y558 HydrophobicContact CB-CE2 3.31Å; P544-Y558 WeakPolarHBondContact CB-OH 3.37Å; P544-Y558 HydrophobicContact CG-CD1 4.06Å; P544-Y558 HydrophobicContact CG-CD2 3.39Å; P544-Y558 HydrophobicContact CG-CE1 3.88Å; P544-Y558 HydrophobicContact CG-CE2 3.2Å; P544-Y558 HydrophobicContact CG-CG 3.8Å; P544-Y558 VanDerWaalsContact CG-CZ 3.42Å
545C93.8Very high88Confident20 Ų2071.2 Ų71.214%0.13539%0.388CS..  trans-72.6124.5-176.8-49.70000112.3S543 G549 C551 C560S543-C545 PolarHBondContact O-N 2.99Å; C545-G549 WeakPolarHBondContact CB-O 3.25Å; C545-C551 WeakPolarHBondContact SG-CA 3.2Å; C545-C551 WeakPolarHBondContact SG-CB 3.48Å; C545-C560 WeakPolarHBondContact CA-SG 3.07Å; C545-C560 HydrophobicContact CB-CB 3.76Å; C545-C560 WeakPolarHBondContact CB-SG 3.47Å; C545-C560 WeakPolarHBondContact SG-CA 3.08Å; C545-C560 WeakPolarHBondContact SG-CB 3.5Å; C545-C560 CovalentContact SG-SG 2.02Å; C545-C560 PolarHBondContact SG-SG 3.19Å
546K92.1Very high86.9Confident120 Ų12069 Ų6952%0.52238%0.377SS..  trans-92174177-53.9-55.9-178.7-166.80111.1P544 K548 G549 H570P544-K546 PolarHBondContact O-N 3.17Å; K546-K548 PolarHBondContact O-N 3.34Å; K546-G549 PolarHBondContact O-N 3.14Å; K546-H570 WeakPolarHBondContact CA-O 3.42Å; K546-H570 VanDerWaalsContact CB-O 3.26Å; K546-H570 WeakPolarHBondContact CB-O 3.4Å; K546-H570 HydrophobicContact CG-CB 4.35Å; K546-H570 PolarHBondContact N-O 3.46Å
547N92.2Very high86.6Confident71 Ų7168.6 Ų68.638%0.3837%0.37SS..THydrogen-bonded Turntrans51.437.2171.2-61-41.4000115G549 P563 F566 C571N547-G549 VanDerWaalsContact C-N 3.3Å; N547-G549 PolarHBondContact O-N 3.47Å; N547-P563 WeakPolarHBondContact O-CG 3Å; N547-F566 HydrophobicContact CB-CD1 3.78Å; N547-F566 HydrophobicContact CB-CD2 3.92Å; N547-F566 HydrophobicContact CB-CE1 3.79Å; N547-F566 HydrophobicContact CB-CE2 3.94Å; N547-F566 HydrophobicContact CB-CG 3.84Å; N547-F566 HydrophobicContact CB-CZ 3.87Å; N547-F566 VanDerWaalsContact CG-CE1 3.46Å; N547-F566 VanDerWaalsContact ND2-CD1 3.34Å; N547-F566 WeakPolarHBondContact ND2-CD1 3.42Å; N547-F566 WeakPolarHBondContact ND2-CE1 2.99Å; N547-C571 PolarHBondContact ND2-O 3.18Å
548K91.4Very high86.6Confident196 Ų19667.6 Ų67.685%0.85236%0.362SS*.THydrogen-bonded Turntrans66.124.8-176.9-48.7176.8179.8177.50114.4K546K546-K548 PolarHBondContact O-N 3.34Å
549G92Very high86.6Confident15 Ų1567.3 Ų67.316%0.15536%0.36CS..PPolyproline II helixtrans-64.5144.316800000111.9C545 K546 N547 T561C545-G549 WeakPolarHBondContact CB-O 3.25Å; K546-G549 PolarHBondContact O-N 3.14Å; N547-G549 VanDerWaalsContact C-N 3.3Å; N547-G549 PolarHBondContact O-N 3.47Å; G549-T561 CarbonylContact C-O 3.52Å; G549-T561 WeakPolarHBondContact CA-O 3.42Å
550V93.7Very high86.9Confident84 Ų8466.2 Ų66.251%0.50936%0.356SS..EExtended strand (participates in β ladder)trans-92.3122.9177.7-179.20000108.9C560 T561V550-C560 WeakPolarHBondContact O-CA 3.44Å; V550-T561 PolarHBondContact N-O 3.22Å; V550-T561 PolarHBondContact O-N 3.21Å
551C93.7Very high87Confident36 Ų3668.9 Ų68.924%0.24337%0.372CS..EExtended strand (participates in β ladder)trans-82.3128.4176.3-164.90000110.3C540 C545C540-C551 WeakPolarHBondContact CA-SG 3.41Å; C540-C551 HydrophobicContact CB-CB 3.9Å; C540-C551 WeakPolarHBondContact CB-SG 3.44Å; C540-C551 VanDerWaalsContact SG-C 3.56Å; C540-C551 WeakPolarHBondContact SG-CB 3.31Å; C540-C551 CovalentContact SG-SG 2.05Å; C540-C551 PolarHBondContact SG-SG 3.39Å; C545-C551 WeakPolarHBondContact SG-CA 3.2Å; C545-C551 WeakPolarHBondContact SG-CB 3.48Å
552H89.5Confident87Confident77 Ų7767.4 Ų67.436%0.35636%0.357SS..EExtended strand (participates in β ladder)trans-113.3120.2172.3-60.8-73.5000108.6F554 Y558 N559 T561H552-F554 HydrophobicContact CB-CE2 3.76Å; H552-F554 HydrophobicContact CB-CZ 4.08Å; H552-F554 VanDerWaalsContact O-CD2 3.31Å; H552-F554 WeakPolarHBondContact O-CD2 3.2Å; H552-F554 VanDerWaalsContact O-CE2 3.32Å; H552-F554 WeakPolarHBondContact O-CE2 3.33Å; H552-Y558 CarbonylContact O-C 3.55Å; H552-Y558 VanDerWaalsContact O-CA 3.24Å; H552-Y558 WeakPolarHBondContact O-CA 3.31Å; H552-N559 PolarHBondContact N-O 2.97Å; H552-N559 PolarHBondContact O-N 3.39Å; H552-T561 PolarHBondContact CD2-OG1 2.05Å; H552-T561 PolarHBondContact NE2-OG1 2.82Å
553Q80Confident87Confident60 Ų6065.1 Ų65.128%0.2834%0.34SS..EExtended strand (participates in β ladder)trans-78.7136.4178.81805914.500110.5I537 E539I537-Q553 PolarHBondContact O-NE2 3.38Å; E539-Q553 VanDerWaalsContact N-CD 3.32Å; E539-Q553 VanDerWaalsContact N-NE2 3.14Å; E539-Q553 VanDerWaalsContact OE2-CD 3.31Å; E539-Q553 PolarHBondContact OE2-NE2 2.85Å; E539-Q553 PolarHBondContact OE2-OE1 2.98Å
554F78.7Confident86.7Confident83 Ų8367.2 Ų67.236%0.36435%0.349SS..  trans-127-166.5170.7-60-86.9000109.2H552 Y557 N559H552-F554 HydrophobicContact CB-CE2 3.76Å; H552-F554 HydrophobicContact CB-CZ 4.08Å; H552-F554 VanDerWaalsContact O-CD2 3.31Å; H552-F554 WeakPolarHBondContact O-CD2 3.2Å; H552-F554 VanDerWaalsContact O-CE2 3.32Å; H552-F554 WeakPolarHBondContact O-CE2 3.33Å; F554-Y557 WeakPolarHBondContact CA-O 3.39Å; F554-Y557 HydrophobicContact CB-CD1 3.65Å; F554-Y557 HydrophobicContact CB-CD2 4.49Å; F554-Y557 HydrophobicContact CB-CE1 3.41Å; F554-Y557 VanDerWaalsContact CB-CE1 3.41Å; F554-Y557 HydrophobicContact CB-CE2 4.27Å; F554-Y557 HydrophobicContact CB-CG 4.22Å; F554-Y557 VanDerWaalsContact CB-O 3.28Å; F554-Y557 WeakPolarHBondContact CB-O 3.44Å; F554-Y557 HydrophobicContact CD2-CD2 4.09Å; F554-Y557 HydrophobicContact CD2-CE1 4.33Å; F554-Y557 AromaticContact CD2-CE2 3.66Å; F554-Y557 HydrophobicContact CD2-CE2 3.66Å; F554-Y557 AromaticContact CD2-CZ 3.81Å; F554-Y557 HydrophobicContact CE2-CE2 4.23Å; F554-Y557 HydrophobicContact CG-CD1 4.38Å; F554-Y557 AromaticContact CG-CE1 3.85Å; F554-Y557 HydrophobicContact CG-CE1 3.85Å; F554-Y557 AromaticContact CG-CE2 3.99Å; F554-Y557 HydrophobicContact CG-CE2 3.99Å; F554-Y557 AromaticContact CG-CZ 3.63Å; F554-Y557 PolarHBondContact N-O 3.32Å; F554-N559 HydrophobicContact CD2-CB 4.38Å; F554-N559 HydrophobicContact CE2-CB 3.61Å; F554-N559 HydrophobicContact CZ-CB 4.47Å
555Q68.9Low86.4Confident82 Ų8271.8 Ų71.838%0.38337%0.373SS..SBendtrans-71.8-34.7-169.2-169.2172.611.900113.8Y510 G527 Y528Y510-Q555 VanDerWaalsContact CD2-NE2 3.34Å; G527-Q555 WeakPolarHBondContact CA-O 3.37Å; Y528-Q555 HydrophobicContact CE2-CG 3.66Å; Y528-Q555 VanDerWaalsContact CE2-NE2 3.29Å; Y528-Q555 WeakPolarHBondContact OH-CG 3.24Å; Y528-Q555 PolarHBondContact OH-NE2 3.39Å
556D67.2Low86.1Confident38 Ų3873.9 Ų73.920%0.20338%0.38CS..SBendtrans-144.112.5-178.765.5-5000112.9H67 P526 E539H67-D556 IonicContact CD2-OD1 2.94Å; H67-D556 IonicContact CD2-OD2 2.74Å; H67-D556 PolarHBondContact CD2-OD2 3.24Å; H67-D556 VanDerWaalsContact CD2-OD2 3.3Å; H67-D556 IonicContact CE1-OD2 2.85Å; H67-D556 PolarHBondContact CE1-OD2 2.02Å; H67-D556 IonicContact CG-OD2 3.3Å; H67-D556 IonicContact ND1-OD2 3.89Å; H67-D556 IonicContact NE2-OD1 3.09Å; H67-D556 IonicContact NE2-OD2 2.61Å; H67-D556 PolarHBondContact NE2-OD2 2.03Å; P526-D556 HydrophobicContact CB-CB 3.96Å; E539-D556 WeakPolarHBondContact OE1-CA 3.25Å
557Y78.8Confident85.6Confident80 Ų8073.1 Ų73.131%0.31437%0.374SS..  trans-157.7168.2-176.376-74.4000111.2E539 F554E539-Y557 PolarHBondContact OE2-N 2.96Å; E539-Y557 VanDerWaalsContact OE2-N 3.13Å; F554-Y557 WeakPolarHBondContact CA-O 3.39Å; F554-Y557 HydrophobicContact CB-CD1 3.65Å; F554-Y557 HydrophobicContact CB-CD2 4.49Å; F554-Y557 HydrophobicContact CB-CE1 3.41Å; F554-Y557 VanDerWaalsContact CB-CE1 3.41Å; F554-Y557 HydrophobicContact CB-CE2 4.27Å; F554-Y557 HydrophobicContact CB-CG 4.22Å; F554-Y557 VanDerWaalsContact CB-O 3.28Å; F554-Y557 WeakPolarHBondContact CB-O 3.44Å; F554-Y557 HydrophobicContact CD2-CD2 4.09Å; F554-Y557 HydrophobicContact CD2-CE1 4.33Å; F554-Y557 AromaticContact CD2-CE2 3.66Å; F554-Y557 HydrophobicContact CD2-CE2 3.66Å; F554-Y557 AromaticContact CD2-CZ 3.81Å; F554-Y557 HydrophobicContact CE2-CE2 4.23Å; F554-Y557 HydrophobicContact CG-CD1 4.38Å; F554-Y557 AromaticContact CG-CE1 3.85Å; F554-Y557 HydrophobicContact CG-CE1 3.85Å; F554-Y557 AromaticContact CG-CE2 3.99Å; F554-Y557 HydrophobicContact CG-CE2 3.99Å; F554-Y557 AromaticContact CG-CZ 3.63Å; F554-Y557 PolarHBondContact N-O 3.32Å
558Y85Confident85.2Confident50 Ų5071.2 Ų71.220%0.19637%0.371CS..EExtended strand (participates in β ladder)trans-123.4157.6170.663.5-85.2000111.1E539 P544 H552 H570E539-Y558 HydrophobicContact CB-CD1 3.84Å; P544-Y558 HydrophobicContact CB-CD2 4.06Å; P544-Y558 HydrophobicContact CB-CE1 4.02Å; P544-Y558 HydrophobicContact CB-CE2 3.31Å; P544-Y558 WeakPolarHBondContact CB-OH 3.37Å; P544-Y558 HydrophobicContact CG-CD1 4.06Å; P544-Y558 HydrophobicContact CG-CD2 3.39Å; P544-Y558 HydrophobicContact CG-CE1 3.88Å; P544-Y558 HydrophobicContact CG-CE2 3.2Å; P544-Y558 HydrophobicContact CG-CG 3.8Å; P544-Y558 VanDerWaalsContact CG-CZ 3.42Å; H552-Y558 CarbonylContact O-C 3.55Å; H552-Y558 VanDerWaalsContact O-CA 3.24Å; H552-Y558 WeakPolarHBondContact O-CA 3.31Å; Y558-H570 AromaticContact CE2-CE1 3.85Å; Y558-H570 AromaticContact CE2-ND1 3.67Å; Y558-H570 AromaticContact CZ-CE1 3.66Å; Y558-H570 AromaticContact CZ-ND1 3.88Å; Y558-H570 PolarHBondContact OH-CE1 3.24Å; Y558-H570 PolarHBondContact OH-ND1 2.79Å
559N87.3Confident84.9Confident86 Ų8669 Ų6946%0.4636%0.361SS..EExtended strand (participates in β ladder)trans-121.6139.9168.9-166.48.8000110.7H552 F554H552-N559 PolarHBondContact N-O 2.97Å; H552-N559 PolarHBondContact O-N 3.39Å; F554-N559 HydrophobicContact CD2-CB 4.38Å; F554-N559 HydrophobicContact CE2-CB 3.61Å; F554-N559 HydrophobicContact CZ-CB 4.47Å
560C91.4Very high84.9Confident9 Ų970.8 Ų70.86%0.06137%0.365CS..EExtended strand (participates in β ladder)trans-101.2116.2175.2-66.20000110.2C545 V550 C562C545-C560 WeakPolarHBondContact CA-SG 3.07Å; C545-C560 HydrophobicContact CB-CB 3.76Å; C545-C560 WeakPolarHBondContact CB-SG 3.47Å; C545-C560 WeakPolarHBondContact SG-CA 3.08Å; C545-C560 WeakPolarHBondContact SG-CB 3.5Å; C545-C560 CovalentContact SG-SG 2.02Å; C545-C560 PolarHBondContact SG-SG 3.19Å; V550-C560 WeakPolarHBondContact O-CA 3.44Å; C560-C562 PolarHBondContact O-N 3.17Å
561T92.4Very high84.8Confident75 Ų7566.8 Ų66.846%0.4634%0.341SS..EExtended strand (participates in β ladder)trans-79.5108.8167.5-61.10000108.7G549 V550 H552G549-T561 CarbonylContact C-O 3.52Å; G549-T561 WeakPolarHBondContact CA-O 3.42Å; V550-T561 PolarHBondContact N-O 3.22Å; V550-T561 PolarHBondContact O-N 3.21Å; H552-T561 PolarHBondContact CD2-OG1 2.05Å; H552-T561 PolarHBondContact NE2-OG1 2.82Å
562C89.1Confident84.6Confident41 Ų4169.2 Ų69.228%0.27735%0.349SS..  trans-84144-177.2-55.20000112.5C560 F566 C571C560-C562 PolarHBondContact O-N 3.17Å; C562-F566 HydrophobicContact CB-CB 4.48Å; C562-F566 WeakPolarHBondContact CB-O 3.49Å; C562-C571 WeakPolarHBondContact CA-SG 3.22Å; C562-C571 HydrophobicContact CB-CB 3.67Å; C562-C571 WeakPolarHBondContact CB-SG 3.44Å; C562-C571 WeakPolarHBondContact SG-CA 3.03Å; C562-C571 WeakPolarHBondContact SG-CB 3.34Å; C562-C571 CovalentContact SG-SG 2.03Å; C562-C571 PolarHBondContact SG-SG 3.31Å
563P88.2Confident84.4Confident45 Ų4569.8 Ų69.829%0.29235%0.351SS..  trans-59.8158.3165.5-19.231.9000111.2N547 D565 F566N547-P563 WeakPolarHBondContact O-CG 3Å; P563-D565 PolarHBondContact O-N 3.04Å; P563-F566 HydrophobicContact CB-CD2 4.28Å; P563-F566 HydrophobicContact CG-CD2 4.4Å; P563-F566 PolarHBondContact O-N 3.12Å
564T84Confident84.5Confident131 Ų13170.3 Ų70.380%0.80437%0.366SS*.THydrogen-bonded Turntrans-54.2-25.1-174.248.40000115.1
565D84.5Confident84.3Confident109 Ų10968.2 Ų68.258%0.58336%0.36SS*.THydrogen-bonded Turntrans-91.7-2.6-175.4-52.8-24.7000112.8P563 A574 V575P563-D565 PolarHBondContact O-N 3.04Å; D565-A574 WeakPolarHBondContact O-CA 3.07Å; D565-V575 PolarHBondContact O-N 3.38Å
566F88.2Confident84.6Confident63 Ų6365.5 Ų65.528%0.27635%0.354SS..EExtended strand (participates in β ladder)trans-130.3151.6-175-61.8-85.8000113.1N547 C562 P563 C571 Q573N547-F566 HydrophobicContact CB-CD1 3.78Å; N547-F566 HydrophobicContact CB-CD2 3.92Å; N547-F566 HydrophobicContact CB-CE1 3.79Å; N547-F566 HydrophobicContact CB-CE2 3.94Å; N547-F566 HydrophobicContact CB-CG 3.84Å; N547-F566 HydrophobicContact CB-CZ 3.87Å; N547-F566 VanDerWaalsContact CG-CE1 3.46Å; N547-F566 VanDerWaalsContact ND2-CD1 3.34Å; N547-F566 WeakPolarHBondContact ND2-CD1 3.42Å; N547-F566 WeakPolarHBondContact ND2-CE1 2.99Å; C562-F566 HydrophobicContact CB-CB 4.48Å; C562-F566 WeakPolarHBondContact CB-O 3.49Å; P563-F566 HydrophobicContact CB-CD2 4.28Å; P563-F566 HydrophobicContact CG-CD2 4.4Å; P563-F566 PolarHBondContact O-N 3.12Å; F566-C571 HydrophobicContact CB-CB 4.22Å; F566-Q573 CarbonylContact C-O 3.5Å; F566-Q573 WeakPolarHBondContact CA-O 3.25Å
567R82.2Confident85Confident105 Ų10567.3 Ų67.340%0.39636%0.36SS..EExtended strand (participates in β ladder)trans-143.1-179.5175.670.4176.7-173.6167.3-16.9110.7C571 E572 Q573 V575 E579R567-C571 CarbonylContact O-C 3.44Å; R567-C571 VanDerWaalsContact O-C 3.3Å; R567-C571 WeakPolarHBondContact O-CA 3.22Å; R567-E572 PolarHBondContact O-N 2.04Å; R567-Q573 HydrophobicContact CG-CB 3.77Å; R567-Q573 PolarHBondContact N-O 3.1Å; R567-Q573 WeakPolarHBondContact O-CB 3.33Å; R567-Q573 PolarHBondContact O-N 3.16Å; R567-V575 HydrophobicContact CB-CG2 3.93Å; R567-V575 HydrophobicContact CG-CG2 4.07Å; R567-E579 IonicContact CZ-OE1 3.65Å; R567-E579 IonicContact CZ-OE2 2.76Å; R567-E579 IonicContact NE-OE2 3.74Å; R567-E579 PolarHBondContact NE-OE2 3.44Å; R567-E579 IonicContact NH1-OE1 2.71Å; R567-E579 PolarHBondContact NH1-OE1 2.82Å; R567-E579 IonicContact NH1-OE2 3.44Å; R567-E579 PolarHBondContact NH1-OE2 3.39Å; R567-E579 IonicContact NH2-OE1 3.46Å; R567-E579 PolarHBondContact NH2-OE1 3.3Å; R567-E579 IonicContact NH2-OE2 3.29Å; R567-E579 PolarHBondContact NH2-OE2 2.61Å
568G82.4Confident85.2Confident31 Ų3164.8 Ų64.832%0.3235%0.354SS..SBendtrans99.5167.2-175.300000111.6H570 C571G568-H570 PolarHBondContact O-N 2.71Å; G568-C571 PolarHBondContact O-N 3.21Å
569K86.6Confident84.7Confident148 Ų14866.6 Ų66.664%0.64336%0.364SS*.THydrogen-bonded Turntrans-62.9-29.2-173.5-172.4-179177.1-179.70112.1E572K569-E572 PolarHBondContact N-OE2 3.48Å
570H91.5Very high84.2Confident53 Ų5369.4 Ų69.425%0.24538%0.38CS..THydrogen-bonded Turntrans-118.518.5-179.5-51.9-46.3000111.5K546 Y558 G568 E572K546-H570 WeakPolarHBondContact CA-O 3.42Å; K546-H570 VanDerWaalsContact CB-O 3.26Å; K546-H570 WeakPolarHBondContact CB-O 3.4Å; K546-H570 HydrophobicContact CG-CB 4.35Å; K546-H570 PolarHBondContact N-O 3.46Å; Y558-H570 AromaticContact CE2-CE1 3.85Å; Y558-H570 AromaticContact CE2-ND1 3.67Å; Y558-H570 AromaticContact CZ-CE1 3.66Å; Y558-H570 AromaticContact CZ-ND1 3.88Å; Y558-H570 PolarHBondContact OH-CE1 3.24Å; Y558-H570 PolarHBondContact OH-ND1 2.79Å; G568-H570 PolarHBondContact O-N 2.71Å; H570-E572 WeakPolarHBondContact CA-OE2 3.25Å; H570-E572 WeakPolarHBondContact CB-OE2 3.37Å; H570-E572 PolarHBondContact N-OE2 3.21Å; H570-E572 PolarHBondContact O-N 2.82Å
571C90.4Very high83.8Confident0 Ų070.1 Ų70.10%038%0.384CS..SBendtrans58.730.5-175.2-45.10000113.7N547 C562 F566 R567 G568N547-C571 PolarHBondContact ND2-O 3.18Å; C562-C571 WeakPolarHBondContact CA-SG 3.22Å; C562-C571 HydrophobicContact CB-CB 3.67Å; C562-C571 WeakPolarHBondContact CB-SG 3.44Å; C562-C571 WeakPolarHBondContact SG-CA 3.03Å; C562-C571 WeakPolarHBondContact SG-CB 3.34Å; C562-C571 CovalentContact SG-SG 2.03Å; C562-C571 PolarHBondContact SG-SG 3.31Å; F566-C571 HydrophobicContact CB-CB 4.22Å; R567-C571 CarbonylContact O-C 3.44Å; R567-C571 VanDerWaalsContact O-C 3.3Å; R567-C571 WeakPolarHBondContact O-CA 3.22Å; G568-C571 PolarHBondContact O-N 3.21Å
572E90.9Very high83.6Confident88 Ų8873.6 Ų73.641%0.41139%0.392SS..  trans-83.1-18.5-172.770.7-74.4176.300114.4R567 K569 H570R567-E572 PolarHBondContact O-N 2.04Å; K569-E572 PolarHBondContact N-OE2 3.48Å; H570-E572 WeakPolarHBondContact CA-OE2 3.25Å; H570-E572 WeakPolarHBondContact CB-OE2 3.37Å; H570-E572 PolarHBondContact N-OE2 3.21Å; H570-E572 PolarHBondContact O-N 2.82Å
573Q84.1Confident83.6Confident88 Ų8872.5 Ų72.541%0.41139%0.385SS..EExtended strand (participates in β ladder)trans-103.1136.9-175.5-53.3-179.5-1.400110.4F566 R567F566-Q573 CarbonylContact C-O 3.5Å; F566-Q573 WeakPolarHBondContact CA-O 3.25Å; R567-Q573 HydrophobicContact CG-CB 3.77Å; R567-Q573 PolarHBondContact N-O 3.1Å; R567-Q573 WeakPolarHBondContact O-CB 3.33Å; R567-Q573 PolarHBondContact O-N 3.16Å
574A81.9Confident83.6Confident71 Ų7174 Ų7459%0.58739%0.388SS*.EExtended strand (participates in β ladder)trans-74.1141.4168.100000110.3D565D565-A574 WeakPolarHBondContact O-CA 3.07Å
575V75.6Confident83.6Confident40 Ų4070.7 Ų70.724%0.24237%0.365CS..PPolyproline II helixtrans-76.7127.7173177.20000109.1D565 R567 E579D565-V575 PolarHBondContact O-N 3.38Å; R567-V575 HydrophobicContact CB-CG2 3.93Å; R567-V575 HydrophobicContact CG-CG2 4.07Å; V575-E579 HydrophobicContact CG1-CB 4.32Å
576G74.6Confident83.4Confident25 Ų2568.3 Ų68.326%0.25837%0.366SS..PPolyproline II helixtrans-66.7142.3175.600000111C578 E579 E591G576-C578 PolarHBondContact O-N 2.78Å; G576-E579 PolarHBondContact N-OE2 3.18Å; G576-E579 VanDerWaalsContact O-CB 3.29Å; G576-E579 WeakPolarHBondContact O-CB 3.02Å; G576-E579 PolarHBondContact O-N 2.78Å; G576-E591 WeakPolarHBondContact CA-OE1 3.25Å
577K76Confident83.3Confident75 Ų7566 Ų6633%0.32636%0.361SS..THydrogen-bonded Turntrans-67.3-21.3-176.6-57.4-168.9-174.597.30112.5V581 E591 E593 N594K577-V581 WeakPolarHBondContact O-CG2 3.23Å; K577-E591 HydrophobicContact CB-CG 4.28Å; K577-E591 PolarHBondContact N-OE1 3Å; K577-E593 PolarHBondContact NZ-O 2.79Å; K577-N594 WeakPolarHBondContact CE-O 3.47Å; K577-N594 PolarHBondContact NZ-OD1 3.46Å
578C82.7Confident83.7Confident28 Ų2867.5 Ų67.519%0.18937%0.372CS..THydrogen-bonded Turntrans-90.5-8.6174.4-82.10000114.5G576 N580 V581 C589 E591G576-C578 PolarHBondContact O-N 2.78Å; C578-N580 VanDerWaalsContact C-N 3.3Å; C578-N580 PolarHBondContact O-N 3.3Å; C578-V581 PolarHBondContact O-N 3.41Å; C578-V581 VanDerWaalsContact O-N 3.17Å; C578-C589 WeakPolarHBondContact CA-SG 3.03Å; C578-C589 HydrophobicContact CB-CB 3.77Å; C578-C589 WeakPolarHBondContact CB-SG 3.31Å; C578-C589 WeakPolarHBondContact SG-CB 3.16Å; C578-C589 CovalentContact SG-SG 2.05Å; C578-C589 PolarHBondContact SG-SG 2.98Å; C578-E591 HydrophobicContact CB-CG 4.15Å; C578-E591 PolarHBondContact N-OE1 3.04Å
579E75.3Confident84.1Confident87 Ų8767.8 Ų67.841%0.40737%0.369SS..THydrogen-bonded Turntrans-70.5-27-168.9-164.3151.7-137.600113.5R567 V575 G576R567-E579 IonicContact CZ-OE1 3.65Å; R567-E579 IonicContact CZ-OE2 2.76Å; R567-E579 IonicContact NE-OE2 3.74Å; R567-E579 PolarHBondContact NE-OE2 3.44Å; R567-E579 IonicContact NH1-OE1 2.71Å; R567-E579 PolarHBondContact NH1-OE1 2.82Å; R567-E579 IonicContact NH1-OE2 3.44Å; R567-E579 PolarHBondContact NH1-OE2 3.39Å; R567-E579 IonicContact NH2-OE1 3.46Å; R567-E579 PolarHBondContact NH2-OE1 3.3Å; R567-E579 IonicContact NH2-OE2 3.29Å; R567-E579 PolarHBondContact NH2-OE2 2.61Å; V575-E579 HydrophobicContact CG1-CB 4.32Å; G576-E579 PolarHBondContact N-OE2 3.18Å; G576-E579 VanDerWaalsContact O-CB 3.29Å; G576-E579 WeakPolarHBondContact O-CB 3.02Å; G576-E579 PolarHBondContact O-N 2.78Å
580N76.8Confident84.2Confident146 Ų14663 Ų6378%0.78135%0.348SS*.THydrogen-bonded Turntrans-108.912.9175-67.1-45.2000113C578C578-N580 VanDerWaalsContact C-N 3.3Å; C578-N580 PolarHBondContact O-N 3.3Å
581V82Confident83.8Confident24 Ų2465.6 Ų65.615%0.14536%0.361CS..  trans-105.7110.5-176.9176.40000109K577 C578 Y596K577-V581 WeakPolarHBondContact O-CG2 3.23Å; C578-V581 PolarHBondContact O-N 3.41Å; C578-V581 VanDerWaalsContact O-N 3.17Å; V581-Y596 HydrophobicContact CB-CD2 4.11Å; V581-Y596 HydrophobicContact CB-CE2 4.29Å; V581-Y596 HydrophobicContact CB-CG 4.36Å; V581-Y596 HydrophobicContact CG1-CD2 3.39Å; V581-Y596 HydrophobicContact CG1-CE2 3.42Å; V581-Y596 VanDerWaalsContact CG1-CE2 3.42Å; V581-Y596 HydrophobicContact CG1-CG 4.12Å; V581-Y596 HydrophobicContact CG2-CD1 3.57Å; V581-Y596 HydrophobicContact CG2-CD2 3.67Å; V581-Y596 HydrophobicContact CG2-CE1 3.76Å; V581-Y596 HydrophobicContact CG2-CE2 3.84Å; V581-Y596 HydrophobicContact CG2-CG 3.53Å
582K89.5Confident83.4Confident147 Ų14768.6 Ų68.664%0.63938%0.379SS*.  trans-93.1115.4170-168.3-179.2174.5-127.50109.2E584 H608K582-E584 IonicContact NZ-OE1 2.75Å; K582-E584 PolarHBondContact NZ-OE1 3.06Å; K582-E584 IonicContact NZ-OE2 3.08Å; K582-H608 PolarHBondContact O-ND1 3.36Å; K582-H608 VanDerWaalsContact O-ND1 3.16Å
583C88.8Confident82.8Confident19 Ų1973 Ų7313%0.12840%0.4CS..  trans-87.3120.7166.8-540000107.9G587 C598 H608C583-G587 VanDerWaalsContact CB-O 3.25Å; C583-G587 WeakPolarHBondContact CB-O 3.2Å; C583-C598 VanDerWaalsContact CA-SG 3.57Å; C583-C598 HydrophobicContact CB-CB 3.73Å; C583-C598 WeakPolarHBondContact CB-SG 3.37Å; C583-C598 VanDerWaalsContact SG-CA 3.53Å; C583-C598 WeakPolarHBondContact SG-CB 3.35Å; C583-C598 CovalentContact SG-SG 2.03Å; C583-C598 PolarHBondContact SG-SG 2.8Å; C583-H608 CarbonylContact C-O 3.6Å
584E87.6Confident82.1Confident76 Ų7675.6 Ų75.636%0.35542%0.416SS..SBendtrans-70.8167.5177.9-65.8-75.3139.500111.1K582 G586 G587 H608 C609 E610K582-E584 IonicContact NZ-OE1 2.75Å; K582-E584 PolarHBondContact NZ-OE1 3.06Å; K582-E584 IonicContact NZ-OE2 3.08Å; E584-G586 PolarHBondContact O-N 3.02Å; E584-G587 PolarHBondContact O-N 2.85Å; E584-H608 WeakPolarHBondContact CA-O 3.35Å; E584-H608 VanDerWaalsContact CB-O 3.29Å; E584-H608 WeakPolarHBondContact CB-O 3.16Å; E584-H608 PolarHBondContact N-O 3.3Å; E584-C609 VanDerWaalsContact O-CB 3.31Å; E584-C609 WeakPolarHBondContact O-CB 3.37Å; E584-E610 HydrophobicContact CB-CB 4.5Å; E584-E610 HydrophobicContact CG-CB 4.36Å
585N83.5Confident82Confident61 Ų6179.7 Ų79.733%0.32642%0.421SS..THydrogen-bonded Turntrans53.133.3171.8-60.4-51.6000115.4G587 L601 Y604 C609N585-G587 VanDerWaalsContact C-N 3.34Å; N585-L601 WeakPolarHBondContact O-CD1 3.16Å; N585-Y604 HydrophobicContact CB-CD1 3.33Å; N585-Y604 HydrophobicContact CB-CD2 3.99Å; N585-Y604 HydrophobicContact CB-CE1 3.4Å; N585-Y604 HydrophobicContact CB-CE2 4.05Å; N585-Y604 HydrophobicContact CB-CG 3.63Å; N585-Y604 VanDerWaalsContact ND2-CD1 3.3Å; N585-Y604 WeakPolarHBondContact ND2-CD1 3.48Å; N585-Y604 WeakPolarHBondContact OD1-CE1 3.47Å; N585-C609 PolarHBondContact ND2-O 3.07Å
586G81.7Confident82.5Confident59 Ų5981.1 Ų81.161%0.60842%0.423SS*.THydrogen-bonded Turntrans75.617.7178.600000114.6E584E584-G586 PolarHBondContact O-N 3.02Å
587G86.1Confident83.2Confident15 Ų1587.4 Ų87.416%0.15544%0.438CS..  trans-65.9150.4172.700000112.8C583 E584 N585 K599C583-G587 VanDerWaalsContact CB-O 3.25Å; C583-G587 WeakPolarHBondContact CB-O 3.2Å; E584-G587 PolarHBondContact O-N 2.85Å; N585-G587 VanDerWaalsContact C-N 3.34Å; G587-K599 CarbonylContact C-O 3.51Å; G587-K599 WeakPolarHBondContact CA-O 3.43Å
588E89.2Confident83.9Confident137 Ų13784.5 Ų84.564%0.6443%0.428SS*.EExtended strand (participates in β ladder)trans-106.3129.9180-169.3177.8-16800110.4C598 K599E588-C598 CarbonylContact O-C 3.59Å; E588-K599 HydrophobicContact CB-CB 4.35Å; E588-K599 PolarHBondContact N-O 2.02Å; E588-K599 PolarHBondContact O-N 3.21Å
589C91.1Very high84.3Confident36 Ų3688.2 Ų88.224%0.24344%0.44CS..EExtended strand (participates in β ladder)trans-81.8129.7177.7-1700000110.7C578C578-C589 WeakPolarHBondContact CA-SG 3.03Å; C578-C589 HydrophobicContact CB-CB 3.77Å; C578-C589 WeakPolarHBondContact CB-SG 3.31Å; C578-C589 WeakPolarHBondContact SG-CB 3.16Å; C578-C589 CovalentContact SG-SG 2.05Å; C578-C589 PolarHBondContact SG-SG 2.98Å
590E88.4Confident84.8Confident47 Ų4786.3 Ų86.322%0.2244%0.436CS..EExtended strand (participates in β ladder)trans-118136.3169.960.9175.8178.600111.4V592 Y596 R597 K599E590-V592 HydrophobicContact CG-CG2 3.84Å; E590-Y596 CarbonylContact O-C 3.56Å; E590-Y596 WeakPolarHBondContact O-CA 3.38Å; E590-R597 HydrophobicContact CG-CB 3.95Å; E590-R597 HydrophobicContact CG-CG 3.95Å; E590-R597 WeakPolarHBondContact CG-O 3.34Å; E590-R597 PolarHBondContact N-O 2.79Å; E590-R597 PolarHBondContact O-N 2.79Å; E590-R597 WeakPolarHBondContact OE1-CD 3.44Å; E590-R597 IonicContact OE1-NH1 2.66Å; E590-K599 VanDerWaalsContact CD-CE 3.44Å; E590-K599 HydrophobicContact CG-CD 4.34Å; E590-K599 HydrophobicContact CG-CG 4.33Å; E590-K599 WeakPolarHBondContact OE2-CE 3.38Å; E590-K599 IonicContact OE2-NZ 3.99Å; E590-K599 PolarHBondContact OE2-NZ 3.28Å
591E84.3Confident84.8Confident109 Ų10984 Ų8451%0.50942%0.424SS..EExtended strand (participates in β ladder)trans-79.7122.4170.3-61.1-164.7166.600109.3G576 K577 C578G576-E591 WeakPolarHBondContact CA-OE1 3.25Å; K577-E591 HydrophobicContact CB-CG 4.28Å; K577-E591 PolarHBondContact N-OE1 3Å; C578-E591 HydrophobicContact CB-CG 4.15Å; C578-E591 PolarHBondContact N-OE1 3.04Å
592V80.7Confident84.3Confident63 Ų6391.5 Ų91.538%0.38246%0.455SS..EExtended strand (participates in β ladder)trans-126.3110.3179.9-1720000108.1E590 N594 K595 R597E590-V592 HydrophobicContact CG-CG2 3.84Å; V592-N594 PolarHBondContact O-N 2.81Å; V592-K595 PolarHBondContact N-O 3.12Å; V592-K595 CarbonylContact O-C 3.52Å; V592-K595 PolarHBondContact O-N 2.97Å; V592-K595 VanDerWaalsContact O-O 3.11Å; V592-R597 HydrophobicContact CG2-CB 4.17Å
593E78.8Confident83.1Confident180 Ų18084.8 Ų84.884%0.84143%0.427SS*.THydrogen-bonded Turntrans51.5-121.5-174.1-56.5178.916800112.4K577K577-E593 PolarHBondContact NZ-O 2.79Å
594N70.2Confident82.6Confident142 Ų14286.8 Ų86.876%0.75943%0.432SS*.THydrogen-bonded Turntrans-92.620.8175.6-85.2-19.4000114.6K577 V592K577-N594 WeakPolarHBondContact CE-O 3.47Å; K577-N594 PolarHBondContact NZ-OD1 3.46Å; V592-N594 PolarHBondContact O-N 2.81Å
595K79.4Confident82.2Confident157 Ų15783.8 Ų83.868%0.68342%0.422SS*.EExtended strand (participates in β ladder)trans-137.3179.1-179.5-63.6-178.5-178.5175.50111.6V592V592-K595 PolarHBondContact N-O 3.12Å; V592-K595 CarbonylContact O-C 3.52Å; V592-K595 PolarHBondContact O-N 2.97Å; V592-K595 VanDerWaalsContact O-O 3.11Å
596Y85.6Confident82.4Confident71 Ų7182.5 Ų82.528%0.27842%0.423SS..EExtended strand (participates in β ladder)trans-115.8161.9167.772.2-92.6000110.2V581 E590 Q607 H608V581-Y596 HydrophobicContact CB-CD2 4.11Å; V581-Y596 HydrophobicContact CB-CE2 4.29Å; V581-Y596 HydrophobicContact CB-CG 4.36Å; V581-Y596 HydrophobicContact CG1-CD2 3.39Å; V581-Y596 HydrophobicContact CG1-CE2 3.42Å; V581-Y596 VanDerWaalsContact CG1-CE2 3.42Å; V581-Y596 HydrophobicContact CG1-CG 4.12Å; V581-Y596 HydrophobicContact CG2-CD1 3.57Å; V581-Y596 HydrophobicContact CG2-CD2 3.67Å; V581-Y596 HydrophobicContact CG2-CE1 3.76Å; V581-Y596 HydrophobicContact CG2-CE2 3.84Å; V581-Y596 HydrophobicContact CG2-CG 3.53Å; E590-Y596 CarbonylContact O-C 3.56Å; E590-Y596 WeakPolarHBondContact O-CA 3.38Å; Y596-Q607 PolarHBondContact OH-NE2 2.95Å; Y596-Q607 VanDerWaalsContact OH-NE2 3.08Å; Y596-H608 AromaticContact CE2-CE1 3.67Å; Y596-H608 AromaticContact CZ-CE1 3.73Å; Y596-H608 PolarHBondContact OH-CE1 2.88Å; Y596-H608 PolarHBondContact OH-NE2 3.06Å
597R89.6Confident82.7Confident156 Ų15685.9 Ų85.959%0.58942%0.423SS*.EExtended strand (participates in β ladder)trans-144.3140.9170.5155.3-176.4-86-155.9-1109.5E590 V592E590-R597 HydrophobicContact CG-CB 3.95Å; E590-R597 HydrophobicContact CG-CG 3.95Å; E590-R597 WeakPolarHBondContact CG-O 3.34Å; E590-R597 PolarHBondContact N-O 2.79Å; E590-R597 PolarHBondContact O-N 2.79Å; E590-R597 WeakPolarHBondContact OE1-CD 3.44Å; E590-R597 IonicContact OE1-NH1 2.66Å; V592-R597 HydrophobicContact CG2-CB 4.17Å
598C91.4Very high83Confident15 Ų1587.8 Ų87.810%0.10143%0.427CS..EExtended strand (participates in β ladder)trans-92.2125.5168.6-69.90000111.1C583 E588 Q607 C609C583-C598 VanDerWaalsContact CA-SG 3.57Å; C583-C598 HydrophobicContact CB-CB 3.73Å; C583-C598 WeakPolarHBondContact CB-SG 3.37Å; C583-C598 VanDerWaalsContact SG-CA 3.53Å; C583-C598 WeakPolarHBondContact SG-CB 3.35Å; C583-C598 CovalentContact SG-SG 2.03Å; C583-C598 PolarHBondContact SG-SG 2.8Å; E588-C598 CarbonylContact O-C 3.59Å; C598-Q607 WeakPolarHBondContact CB-O 3.11Å; C598-C609 VanDerWaalsContact CB-SG 3.59Å
599K91Very high83Confident105 Ų10581.2 Ų81.246%0.45740%0.397SS..EExtended strand (participates in β ladder)trans-83.9105.2168.2-79.7168.7156.8154.40109.2G587 E588 E590G587-K599 CarbonylContact C-O 3.51Å; G587-K599 WeakPolarHBondContact CA-O 3.43Å; E588-K599 HydrophobicContact CB-CB 4.35Å; E588-K599 PolarHBondContact N-O 2.02Å; E588-K599 PolarHBondContact O-N 3.21Å; E590-K599 VanDerWaalsContact CD-CE 3.44Å; E590-K599 HydrophobicContact CG-CD 4.34Å; E590-K599 HydrophobicContact CG-CG 4.33Å; E590-K599 WeakPolarHBondContact OE2-CE 3.38Å; E590-K599 IonicContact OE2-NZ 3.99Å; E590-K599 PolarHBondContact OE2-NZ 3.28Å
600C85.3Confident82.9Confident48 Ų4883.6 Ų83.632%0.32441%0.405SS..PPolyproline II helixtrans-83.6142.6-176.3-53.30000112.9C609C600-C609 WeakPolarHBondContact CA-SG 3.11Å; C600-C609 HydrophobicContact CB-CB 3.73Å; C600-C609 WeakPolarHBondContact CB-SG 3.37Å; C600-C609 WeakPolarHBondContact SG-CA 3.44Å; C600-C609 WeakPolarHBondContact SG-CB 3.49Å; C600-C609 CovalentContact SG-SG 2.04Å; C600-C609 PolarHBondContact SG-SG 3.48Å
601L75.7Confident82.7Confident98 Ų9886.5 Ų86.551%0.51342%0.418SS..PPolyproline II helixtrans-67.5155.8170.9-69177000111.3N585 G603 Y604N585-L601 WeakPolarHBondContact O-CD1 3.16Å; L601-G603 PolarHBondContact O-N 3.05Å; L601-Y604 HydrophobicContact CB-CD2 4.13Å; L601-Y604 PolarHBondContact O-N 3.48Å
602F72.5Confident82.1Confident181 Ų18185.1 Ų85.179%0.79442%0.417SS*.THydrogen-bonded Turntrans-56127.9179.2-176.9-94.7000111.5
603G64.1Low81.6Confident5 Ų586.5 Ų86.55%0.05243%0.425CS..THydrogen-bonded Turntrans90.65.3-175.500000115.2L601 T613 N614L601-G603 PolarHBondContact O-N 3.05Å; G603-T613 WeakPolarHBondContact CA-OG1 3Å; G603-T613 PolarHBondContact O-N 2.95Å; G603-T613 PolarHBondContact O-OG1 2.76Å; G603-T613 VanDerWaalsContact O-OG1 3.1Å; G603-N614 PolarHBondContact O-N 3.32Å
604Y77.4Confident81.1Confident61 Ų6180.5 Ų80.524%0.23940%0.399CS..EExtended strand (participates in β ladder)trans-122.7159.5170.5-59.3-83.3000112.3N585 L601 Q611 V612 T613 V617N585-Y604 HydrophobicContact CB-CD1 3.33Å; N585-Y604 HydrophobicContact CB-CD2 3.99Å; N585-Y604 HydrophobicContact CB-CE1 3.4Å; N585-Y604 HydrophobicContact CB-CE2 4.05Å; N585-Y604 HydrophobicContact CB-CG 3.63Å; N585-Y604 VanDerWaalsContact ND2-CD1 3.3Å; N585-Y604 WeakPolarHBondContact ND2-CD1 3.48Å; N585-Y604 WeakPolarHBondContact OD1-CE1 3.47Å; L601-Y604 HydrophobicContact CB-CD2 4.13Å; L601-Y604 PolarHBondContact O-N 3.48Å; Y604-Q611 CarbonylContact C-O 3.5Å; Y604-Q611 WeakPolarHBondContact CA-O 3.38Å; Y604-V612 HydrophobicContact CD1-CG2 4.25Å; Y604-V612 HydrophobicContact CE1-CG2 3.97Å; Y604-T613 PolarHBondContact N-OG1 3.3Å; Y604-V617 HydrophobicContact CE2-CG1 4.33Å
605G80.9Confident81.2Confident14 Ų1476.2 Ų76.214%0.14438%0.376CS..EExtended strand (participates in β ladder)trans-159.9-178.9-179.600000112C609 E610 Q611G605-C609 CarbonylContact O-C 3.43Å; G605-C609 WeakPolarHBondContact O-CA 3.45Å; G605-E610 PolarHBondContact O-N 2.86Å; G605-Q611 PolarHBondContact N-O 2.97Å; G605-Q611 WeakPolarHBondContact O-CA 3.2Å; G605-Q611 VanDerWaalsContact O-CB 3.25Å; G605-Q611 WeakPolarHBondContact O-CB 3.41Å; G605-Q611 PolarHBondContact O-N 3.46Å
606G86.3Confident81.2Confident34 Ų3470 Ų7035%0.35135%0.352SS..SBendtrans100.9172.2-172.600000113H608 C609 E610G606-H608 VanDerWaalsContact C-N 3.25Å; G606-H608 PolarHBondContact O-N 3.23Å; G606-C609 PolarHBondContact O-N 2.64Å; G606-E610 WeakPolarHBondContact CA-OE1 3.16Å
607Q89.5Confident80.5Confident130 Ų13069.4 Ų69.461%0.60736%0.356SS*.THydrogen-bonded Turntrans-68.5-30.1-178.2-178.4177.10.100111.8Y596 C598 E610Y596-Q607 PolarHBondContact OH-NE2 2.95Å; Y596-Q607 VanDerWaalsContact OH-NE2 3.08Å; C598-Q607 WeakPolarHBondContact CB-O 3.11Å; Q607-E610 PolarHBondContact N-OE2 3.44Å
608H92.3Very high79.7Confident54 Ų5466.2 Ų66.225%0.2536%0.357CS..THydrogen-bonded Turntrans-11819.5179.6-66.7-83.3000111.4K582 C583 E584 Y596 G606 E610K582-H608 PolarHBondContact O-ND1 3.36Å; K582-H608 VanDerWaalsContact O-ND1 3.16Å; C583-H608 CarbonylContact C-O 3.6Å; E584-H608 WeakPolarHBondContact CA-O 3.35Å; E584-H608 VanDerWaalsContact CB-O 3.29Å; E584-H608 WeakPolarHBondContact CB-O 3.16Å; E584-H608 PolarHBondContact N-O 3.3Å; Y596-H608 AromaticContact CE2-CE1 3.67Å; Y596-H608 AromaticContact CZ-CE1 3.73Å; Y596-H608 PolarHBondContact OH-CE1 2.88Å; Y596-H608 PolarHBondContact OH-NE2 3.06Å; G606-H608 VanDerWaalsContact C-N 3.25Å; G606-H608 PolarHBondContact O-N 3.23Å; H608-E610 VanDerWaalsContact CA-OE2 3.25Å; H608-E610 WeakPolarHBondContact CA-OE2 3.44Å; H608-E610 WeakPolarHBondContact CB-OE2 3.43Å; H608-E610 PolarHBondContact N-OE2 3.33Å; H608-E610 PolarHBondContact O-N 2.74Å
609C88.9Confident79.1Confident0 Ų076 Ų760%039%0.392CS..SBendtrans6023.4-177.8-48.50000114.6E584 N585 C598 C600 G605 G606 Q611E584-C609 VanDerWaalsContact O-CB 3.31Å; E584-C609 WeakPolarHBondContact O-CB 3.37Å; N585-C609 PolarHBondContact ND2-O 3.07Å; C598-C609 VanDerWaalsContact CB-SG 3.59Å; C600-C609 WeakPolarHBondContact CA-SG 3.11Å; C600-C609 HydrophobicContact CB-CB 3.73Å; C600-C609 WeakPolarHBondContact CB-SG 3.37Å; C600-C609 WeakPolarHBondContact SG-CA 3.44Å; C600-C609 WeakPolarHBondContact SG-CB 3.49Å; C600-C609 CovalentContact SG-SG 2.04Å; C600-C609 PolarHBondContact SG-SG 3.48Å; G605-C609 CarbonylContact O-C 3.43Å; G605-C609 WeakPolarHBondContact O-CA 3.45Å; G606-C609 PolarHBondContact O-N 2.64Å; C609-Q611 VanDerWaalsContact C-N 3.33Å; C609-Q611 PolarHBondContact O-N 2.75Å
610E89Confident78.7Confident86 Ų8672.2 Ų72.240%0.40238%0.378SS..  trans-75.5-18.5-175.771.1-73.517300114.1E584 G605 G606 Q607 H608E584-E610 HydrophobicContact CB-CB 4.5Å; E584-E610 HydrophobicContact CG-CB 4.36Å; G605-E610 PolarHBondContact O-N 2.86Å; G606-E610 WeakPolarHBondContact CA-OE1 3.16Å; Q607-E610 PolarHBondContact N-OE2 3.44Å; H608-E610 VanDerWaalsContact CA-OE2 3.25Å; H608-E610 WeakPolarHBondContact CA-OE2 3.44Å; H608-E610 WeakPolarHBondContact CB-OE2 3.43Å; H608-E610 PolarHBondContact N-OE2 3.33Å; H608-E610 PolarHBondContact O-N 2.74Å
611Q83.1Confident78.9Confident107 Ų10770.8 Ų70.850%0.537%0.368SS..EExtended strand (participates in β ladder)trans-93126.2-174.7-51.9179.6-4.300110.1Y604 G605 C609 T613Y604-Q611 CarbonylContact C-O 3.5Å; Y604-Q611 WeakPolarHBondContact CA-O 3.38Å; G605-Q611 PolarHBondContact N-O 2.97Å; G605-Q611 WeakPolarHBondContact O-CA 3.2Å; G605-Q611 VanDerWaalsContact O-CB 3.25Å; G605-Q611 WeakPolarHBondContact O-CB 3.41Å; G605-Q611 PolarHBondContact O-N 3.46Å; C609-Q611 VanDerWaalsContact C-N 3.33Å; C609-Q611 PolarHBondContact O-N 2.75Å; Q611-T613 PolarHBondContact O-N 3.08Å
612V72.1Confident79.5Confident80 Ų8070.8 Ų70.849%0.48537%0.366SS..EExtended strand (participates in β ladder)trans-78112.5168.6-179.10000108.2Y604 N614Y604-V612 HydrophobicContact CD1-CG2 4.25Å; Y604-V612 HydrophobicContact CE1-CG2 3.97Å; V612-N614 WeakPolarHBondContact CG1-O 3.16Å
613T70.7Confident80.2Confident92 Ų9266 Ų6656%0.56435%0.346SS*.SBendtrans-94.6-16.7178.257.10000112.8G603 Y604 Q611G603-T613 WeakPolarHBondContact CA-OG1 3Å; G603-T613 PolarHBondContact O-N 2.95Å; G603-T613 PolarHBondContact O-OG1 2.76Å; G603-T613 VanDerWaalsContact O-OG1 3.1Å; Y604-T613 PolarHBondContact N-OG1 3.3Å; Q611-T613 PolarHBondContact O-N 3.08Å
614N69Low81.3Confident54 Ų5473.8 Ų73.829%0.28938%0.381SS..  trans-129.8106.8172.5-175.1-19.3000111.4G603 V612 C616 V617G603-N614 PolarHBondContact O-N 3.32Å; V612-N614 WeakPolarHBondContact CG1-O 3.16Å; N614-C616 VanDerWaalsContact C-N 3.27Å; N614-C616 PolarHBondContact O-N 3.2Å; N614-C616 PolarHBondContact OD1-N 2.73Å; N614-C616 VanDerWaalsContact OD1-N 3.12Å; N614-V617 HydrophobicContact CB-CG2 3.82Å; N614-V617 WeakPolarHBondContact O-CB 3.37Å; N614-V617 PolarHBondContact O-N 2.76Å
615L71.4Confident81.8Confident52 Ų5271.5 Ų71.527%0.27238%0.375SS..G310 helixtrans-65.7-23.9-174.4-66.2162.1000113.8V617 S618 A629 F634L615-V617 VanDerWaalsContact C-N 3.34Å; L615-S618 PolarHBondContact O-OG 3.2Å; L615-S618 VanDerWaalsContact O-OG 3.06Å; L615-A629 HydrophobicContact CB-CB 3.94Å; L615-F634 HydrophobicContact CB-CB 4.27Å
616C79.5Confident82.2Confident27 Ų2777 Ų7718%0.18240%0.396CS..G310 helixtrans-81.3-9.1179.8-73.30000113.9N614 S618 R619 C627 A629N614-C616 VanDerWaalsContact C-N 3.27Å; N614-C616 PolarHBondContact O-N 3.2Å; N614-C616 PolarHBondContact OD1-N 2.73Å; N614-C616 VanDerWaalsContact OD1-N 3.12Å; C616-S618 PolarHBondContact O-N 3.05Å; C616-R619 PolarHBondContact O-N 3.48Å; C616-R619 VanDerWaalsContact O-N 3.1Å; C616-C627 VanDerWaalsContact CA-SG 3.56Å; C616-C627 HydrophobicContact CB-CB 3.89Å; C616-C627 WeakPolarHBondContact CB-SG 3.38Å; C616-C627 WeakPolarHBondContact SG-CB 3.36Å; C616-C627 PolarHBondContact SG-O 2.91Å; C616-C627 CovalentContact SG-SG 2.05Å; C616-C627 PolarHBondContact SG-SG 2.95Å; C616-A629 HydrophobicContact CB-CB 4.42Å; C616-A629 VanDerWaalsContact SG-CB 3.53Å
617V72Confident82.3Confident58 Ų5877.1 Ų77.135%0.35239%0.392SS..G310 helixtrans-62.6-30.4177.3170.20000112Y604 N614 L615 R619Y604-V617 HydrophobicContact CE2-CG1 4.33Å; N614-V617 HydrophobicContact CB-CG2 3.82Å; N614-V617 WeakPolarHBondContact O-CB 3.37Å; N614-V617 PolarHBondContact O-N 2.76Å; L615-V617 VanDerWaalsContact C-N 3.34Å; V617-R619 PolarHBondContact O-N 3.2Å
618S70.9Confident82.2Confident89 Ų8975.7 Ų75.762%0.62239%0.385SS*.G310 helixtrans-71.8-3.7176.963.50000114.5L615 C616L615-S618 PolarHBondContact O-OG 3.2Å; L615-S618 VanDerWaalsContact O-OG 3.06Å; C616-S618 PolarHBondContact O-N 3.05Å
619R80.7Confident81.4Confident221 Ų22175.3 Ų75.383%0.83439%0.392SS*.  trans47.757.5-173.8-61.3-178172.9-168.8-2.3112.9C616 V617 C621C616-R619 PolarHBondContact O-N 3.48Å; C616-R619 VanDerWaalsContact O-N 3.1Å; V617-R619 PolarHBondContact O-N 3.2Å; R619-C621 VanDerWaalsContact C-N 3.28Å; R619-C621 PolarHBondContact O-N 2.76Å
620P81.6Confident80.7Confident25 Ų2580 Ų8016%0.16242%0.417CS..  trans-72.1-17.9-171.829.7-35.1000114.3F634P620-F634 HydrophobicContact CB-CD2 4.11Å; P620-F634 HydrophobicContact CB-CE1 4.31Å; P620-F634 HydrophobicContact CB-CE2 3.53Å; P620-F634 HydrophobicContact CB-CZ 3.63Å; P620-F634 HydrophobicContact CG-CD1 4.45Å; P620-F634 HydrophobicContact CG-CD2 3.54Å; P620-F634 HydrophobicContact CG-CE1 4.41Å; P620-F634 HydrophobicContact CG-CE2 3.51Å; P620-F634 HydrophobicContact CG-CG 4.04Å; P620-F634 HydrophobicContact CG-CZ 3.96Å
621C89.5Confident79.5Confident18 Ų1881.6 Ų81.612%0.12244%0.437CS..  trans-87.3124.9-177.3-52.30000111.7R619 A625 C627 C636R619-C621 VanDerWaalsContact C-N 3.28Å; R619-C621 PolarHBondContact O-N 2.76Å; C621-A625 HydrophobicContact CB-CB 3.86Å; C621-A625 WeakPolarHBondContact CB-O 3.21Å; C621-C627 VanDerWaalsContact SG-CB 3.58Å; C621-C636 WeakPolarHBondContact CA-SG 3.27Å; C621-C636 HydrophobicContact CB-CB 3.7Å; C621-C636 WeakPolarHBondContact CB-SG 3.38Å; C621-C636 WeakPolarHBondContact SG-CA 3.37Å; C621-C636 WeakPolarHBondContact SG-CB 3.31Å; C621-C636 CovalentContact SG-SG 2.03Å; C621-C636 PolarHBondContact SG-SG 2.91Å
622Q88.4Confident78.7Confident98 Ų9885.3 Ų85.346%0.45845%0.452SS..SBendtrans-82.1168.5177.4-61.6-167.31.600112.3E624 A625 L646Q622-E624 PolarHBondContact O-N 3.4Å; Q622-A625 WeakPolarHBondContact O-CB 3.44Å; Q622-A625 PolarHBondContact O-N 3.48Å; Q622-A625 VanDerWaalsContact O-N 3.17Å; Q622-L646 WeakPolarHBondContact CB-O 3.49Å; Q622-L646 PolarHBondContact N-O 3.05Å
623H88Confident78.9Confident82 Ų8285.5 Ų85.538%0.3845%0.45SS..THydrogen-bonded Turntrans55.735.1175.9-53.5109000114.5A625 F642 C647H623-A625 PolarHBondContact O-N 3.39Å; H623-F642 HydrophobicContact CB-CD1 4.22Å; H623-F642 HydrophobicContact CB-CD2 4.14Å; H623-F642 HydrophobicContact CB-CE1 4.09Å; H623-F642 HydrophobicContact CB-CE2 4Å; H623-F642 HydrophobicContact CB-CG 4.24Å; H623-F642 HydrophobicContact CB-CZ 3.97Å; H623-F642 AromaticContact CD2-CE1 3.42Å; H623-F642 VanDerWaalsContact CD2-CE1 3.42Å; H623-F642 WeakPolarHBondContact CD2-CE1 3.17Å; H623-F642 AromaticContact CD2-CZ 3.68Å; H623-F642 AromaticContact CE1-CD1 3.69Å; H623-F642 AromaticContact CE1-CE1 3.57Å; H623-F642 AromaticContact CG-CD1 3.66Å; H623-F642 AromaticContact CG-CE1 3.4Å; H623-F642 VanDerWaalsContact CG-CE1 3.4Å; H623-F642 AromaticContact CG-CZ 3.7Å; H623-F642 AromaticContact ND1-CD1 3.37Å; H623-F642 WeakPolarHBondContact ND1-CD1 3.18Å; H623-F642 AromaticContact ND1-CE1 3.49Å; H623-F642 WeakPolarHBondContact ND1-CE1 3.29Å; H623-F642 AromaticContact NE2-CE1 3.53Å; H623-C647 PolarHBondContact CE1-O 3.3Å; H623-C647 PolarHBondContact ND1-O 3.42Å
624E85.6Confident79.5Confident167 Ų16783 Ų8378%0.7843%0.431SS*.THydrogen-bonded Turntrans57.633.3-179.8-51.8166178.600112.8Q622 K639Q622-E624 PolarHBondContact O-N 3.4Å; E624-K639 IonicContact OE2-NZ 2.75Å; E624-K639 PolarHBondContact OE2-NZ 3.24Å
625A88Confident80.4Confident14 Ų1484.7 Ų84.712%0.11644%0.444CS..PPolyproline II helixtrans-71.3144.4173.800000111.5C621 Q622 H623 K637 C647C621-A625 HydrophobicContact CB-CB 3.86Å; C621-A625 WeakPolarHBondContact CB-O 3.21Å; Q622-A625 WeakPolarHBondContact O-CB 3.44Å; Q622-A625 PolarHBondContact O-N 3.48Å; Q622-A625 VanDerWaalsContact O-N 3.17Å; H623-A625 PolarHBondContact O-N 3.39Å; A625-K637 VanDerWaalsContact CB-O 3.28Å; A625-K637 WeakPolarHBondContact CB-O 3.43Å; A625-C647 HydrophobicContact CB-CB 4.1Å; A625-C647 WeakPolarHBondContact CB-SG 3.41Å
626E90.1Very high81.4Confident128 Ų12883.1 Ų83.160%0.59844%0.437SS*.EExtended strand (participates in β ladder)trans-75.2128-178.1-156.9175.2-145.400109.9C636 K637E626-C636 WeakPolarHBondContact O-CA 3.44Å; E626-K637 HydrophobicContact CB-CB 4.27Å; E626-K637 PolarHBondContact N-O 2.81Å; E626-K637 PolarHBondContact O-N 3.34Å; E626-K637 IonicContact OE2-NZ 3.63Å
627C88.2Confident82Confident37 Ų3786.6 Ų86.625%0.2545%0.449CS..EExtended strand (participates in β ladder)trans-100.7124.8-178.3-175.30000110.7C616 C621C616-C627 VanDerWaalsContact CA-SG 3.56Å; C616-C627 HydrophobicContact CB-CB 3.89Å; C616-C627 WeakPolarHBondContact CB-SG 3.38Å; C616-C627 WeakPolarHBondContact SG-CB 3.36Å; C616-C627 PolarHBondContact SG-O 2.91Å; C616-C627 CovalentContact SG-SG 2.05Å; C616-C627 PolarHBondContact SG-SG 2.95Å; C621-C627 VanDerWaalsContact SG-CB 3.58Å
628E86.7Confident82.9Confident100 Ų10086.1 Ų86.147%0.46745%0.448SS..EExtended strand (participates in β ladder)trans-116.7123.5170.4-73.2177.8165.200109.2F634 T635 K637E628-F634 CarbonylContact O-C 3.38Å; E628-F634 VanDerWaalsContact O-CA 3.31Å; E628-F634 WeakPolarHBondContact O-CA 2.99Å; E628-T635 PolarHBondContact N-O 3.39Å; E628-T635 PolarHBondContact O-N 3.41Å; E628-K637 VanDerWaalsContact CD-CE 3.49Å; E628-K637 VanDerWaalsContact CD-NZ 3.26Å; E628-K637 WeakPolarHBondContact OE1-CE 3.42Å; E628-K637 IonicContact OE1-NZ 3.04Å; E628-K637 PolarHBondContact OE1-NZ 3.31Å; E628-K637 WeakPolarHBondContact OE2-CE 3.01Å; E628-K637 IonicContact OE2-NZ 3.39Å; E628-K637 PolarHBondContact OE2-NZ 2.05Å
629A76.2Confident83.9Confident47 Ų4786.2 Ų86.239%0.38844%0.437SS..EExtended strand (participates in β ladder)trans-113.7140.6178.900000112.1L615 C616 N633 F634L615-A629 HydrophobicContact CB-CB 3.94Å; C616-A629 HydrophobicContact CB-CB 4.42Å; C616-A629 VanDerWaalsContact SG-CB 3.53Å; A629-N633 WeakPolarHBondContact CA-O 3.11Å; A629-F634 HydrophobicContact CB-CB 4.22Å
630D73.5Confident84.2Confident98 Ų9881.8 Ų81.852%0.52444%0.436SS..  trans-106.4-173.7164.672.332.7000110.5K632 N633D630-K632 PolarHBondContact O-N 2.76Å; D630-K632 VanDerWaalsContact O-N 3.12Å; D630-K632 WeakPolarHBondContact OD1-CA 3.46Å; D630-K632 PolarHBondContact OD1-N 2.03Å; D630-N633 PolarHBondContact N-O 2.97Å; D630-N633 PolarHBondContact OD1-N 2.82Å
631S65.4Low84.4Confident119 Ų11987.7 Ų87.783%0.83246%0.46SS*.SBendtrans-63.4-11.1-179.260.30000116.2
632K65.8Low84.4Confident186 Ų18688.8 Ų88.881%0.80946%0.463SS*.SBendtrans-137.9-15.7-174.9-70.6-173.9178.4-1790114.4D630D630-K632 PolarHBondContact O-N 2.76Å; D630-K632 VanDerWaalsContact O-N 3.12Å; D630-K632 WeakPolarHBondContact OD1-CA 3.46Å; D630-K632 PolarHBondContact OD1-N 2.03Å
633N75.5Confident84.5Confident83 Ų8387.6 Ų87.644%0.44446%0.462SS..  trans-150.7163.3-169.7-141.80.2000112.2A629 D630A629-N633 WeakPolarHBondContact CA-O 3.11Å; D630-N633 PolarHBondContact N-O 2.97Å; D630-N633 PolarHBondContact OD1-N 2.82Å
634F83.9Confident84.5Confident41 Ų4185 Ų8518%0.1846%0.457CS..EExtended strand (participates in β ladder)trans-130.7154.4172.673.4-86.9000110.8L615 P620 E628 A629 L646L615-F634 HydrophobicContact CB-CB 4.27Å; P620-F634 HydrophobicContact CB-CD2 4.11Å; P620-F634 HydrophobicContact CB-CE1 4.31Å; P620-F634 HydrophobicContact CB-CE2 3.53Å; P620-F634 HydrophobicContact CB-CZ 3.63Å; P620-F634 HydrophobicContact CG-CD1 4.45Å; P620-F634 HydrophobicContact CG-CD2 3.54Å; P620-F634 HydrophobicContact CG-CE1 4.41Å; P620-F634 HydrophobicContact CG-CE2 3.51Å; P620-F634 HydrophobicContact CG-CG 4.04Å; P620-F634 HydrophobicContact CG-CZ 3.96Å; E628-F634 CarbonylContact O-C 3.38Å; E628-F634 VanDerWaalsContact O-CA 3.31Å; E628-F634 WeakPolarHBondContact O-CA 2.99Å; A629-F634 HydrophobicContact CB-CB 4.22Å; F634-L646 HydrophobicContact CE2-CD2 3.77Å; F634-L646 HydrophobicContact CZ-CD2 3.73Å
635T87.9Confident84.6Confident89 Ų8985.4 Ų85.455%0.54645%0.452SS..EExtended strand (participates in β ladder)trans-132.2136.2-178.5-330000109.6E628E628-T635 PolarHBondContact N-O 3.39Å; E628-T635 PolarHBondContact O-N 3.41Å
636C91.3Very high84.7Confident18 Ų1887.5 Ų87.512%0.12246%0.461CS..EExtended strand (participates in β ladder)trans-106.3125.2178-60.90000110.8C621 E626 C638C621-C636 WeakPolarHBondContact CA-SG 3.27Å; C621-C636 HydrophobicContact CB-CB 3.7Å; C621-C636 WeakPolarHBondContact CB-SG 3.38Å; C621-C636 WeakPolarHBondContact SG-CA 3.37Å; C621-C636 WeakPolarHBondContact SG-CB 3.31Å; C621-C636 CovalentContact SG-SG 2.03Å; C621-C636 PolarHBondContact SG-SG 2.91Å; E626-C636 WeakPolarHBondContact O-CA 3.44Å; C636-C638 PolarHBondContact O-N 3.45Å
637K92.7Very high84.8Confident100 Ų10081.4 Ų81.444%0.43543%0.432SS..EExtended strand (participates in β ladder)trans-88.7102.1172.2-67.7-178.9-173.3162.30110.3A625 E626 E628A625-K637 VanDerWaalsContact CB-O 3.28Å; A625-K637 WeakPolarHBondContact CB-O 3.43Å; E626-K637 HydrophobicContact CB-CB 4.27Å; E626-K637 PolarHBondContact N-O 2.81Å; E626-K637 PolarHBondContact O-N 3.34Å; E626-K637 IonicContact OE2-NZ 3.63Å; E628-K637 VanDerWaalsContact CD-CE 3.49Å; E628-K637 VanDerWaalsContact CD-NZ 3.26Å; E628-K637 WeakPolarHBondContact OE1-CE 3.42Å; E628-K637 IonicContact OE1-NZ 3.04Å; E628-K637 PolarHBondContact OE1-NZ 3.31Å; E628-K637 WeakPolarHBondContact OE2-CE 3.01Å; E628-K637 IonicContact OE2-NZ 3.39Å; E628-K637 PolarHBondContact OE2-NZ 2.05Å
638C91.5Very high84.9Confident49 Ų4983.2 Ų83.233%0.33144%0.437SS..  trans-74.6142.1-176-53.40000113.2C636 F642 C647C636-C638 PolarHBondContact O-N 3.45Å; C638-F642 HydrophobicContact CB-CB 4.42Å; C638-C647 WeakPolarHBondContact CA-SG 3.39Å; C638-C647 HydrophobicContact CB-CB 3.79Å; C638-C647 WeakPolarHBondContact CB-SG 3.34Å; C638-C647 WeakPolarHBondContact SG-CA 3.46Å; C638-C647 WeakPolarHBondContact SG-CB 3.26Å; C638-C647 CovalentContact SG-SG 2.04Å; C638-C647 PolarHBondContact SG-SG 2.71Å
639K90.6Very high85Confident90 Ų9084.5 Ų84.539%0.39144%0.441SS..  trans-66.7156.6169.1-68.4179.9-176.4174.50110.6E624 K641 F642E624-K639 IonicContact OE2-NZ 2.75Å; E624-K639 PolarHBondContact OE2-NZ 3.24Å; K639-K641 PolarHBondContact O-N 2.89Å; K639-F642 HydrophobicContact CB-CD2 4.07Å; K639-F642 PolarHBondContact O-N 2.87Å
640P87.6Confident85.4Confident128 Ų12889.1 Ų89.183%0.83146%0.455SS*.THydrogen-bonded Turntrans-57.9-15.3-167.9-26.133.6000117.5
641K85.4Confident85.7Confident149 Ų14988.7 Ų88.765%0.64845%0.452SS*.THydrogen-bonded Turntrans-98.91.6179.9-64.9-170.8176.5-173.30113.7K639 Q650 I651K639-K641 PolarHBondContact O-N 2.89Å; K641-Q650 CarbonylContact O-C 3.46Å; K641-Q650 WeakPolarHBondContact O-CA 3.3Å; K641-I651 PolarHBondContact O-N 2.94Å
642F90.8Very high85.6Confident42 Ų4291 Ų9118%0.18445%0.449CS..EExtended strand (participates in β ladder)trans-126.8149.3-172.9-58.3-83.9000112H623 C638 K639 C647 K649 Q650H623-F642 HydrophobicContact CB-CD1 4.22Å; H623-F642 HydrophobicContact CB-CD2 4.14Å; H623-F642 HydrophobicContact CB-CE1 4.09Å; H623-F642 HydrophobicContact CB-CE2 4Å; H623-F642 HydrophobicContact CB-CG 4.24Å; H623-F642 HydrophobicContact CB-CZ 3.97Å; H623-F642 AromaticContact CD2-CE1 3.42Å; H623-F642 VanDerWaalsContact CD2-CE1 3.42Å; H623-F642 WeakPolarHBondContact CD2-CE1 3.17Å; H623-F642 AromaticContact CD2-CZ 3.68Å; H623-F642 AromaticContact CE1-CD1 3.69Å; H623-F642 AromaticContact CE1-CE1 3.57Å; H623-F642 AromaticContact CG-CD1 3.66Å; H623-F642 AromaticContact CG-CE1 3.4Å; H623-F642 VanDerWaalsContact CG-CE1 3.4Å; H623-F642 AromaticContact CG-CZ 3.7Å; H623-F642 AromaticContact ND1-CD1 3.37Å; H623-F642 WeakPolarHBondContact ND1-CD1 3.18Å; H623-F642 AromaticContact ND1-CE1 3.49Å; H623-F642 WeakPolarHBondContact ND1-CE1 3.29Å; H623-F642 AromaticContact NE2-CE1 3.53Å; C638-F642 HydrophobicContact CB-CB 4.42Å; K639-F642 HydrophobicContact CB-CD2 4.07Å; K639-F642 PolarHBondContact O-N 2.87Å; F642-C647 HydrophobicContact CB-CB 4.29Å; F642-K649 CarbonylContact C-O 3.58Å; F642-K649 WeakPolarHBondContact CA-O 2.91Å; F642-Q650 HydrophobicContact CD1-CB 4.49Å; F642-Q650 HydrophobicContact CD1-CG 4.48Å; F642-Q650 HydrophobicContact CE1-CG 4.22Å
643T90.2Very high85.1Confident72 Ų7290.3 Ų90.344%0.44245%0.449SS..EExtended strand (participates in β ladder)trans-143.7176.3179.3-172.50000109.6C647 E648 K649 I651T643-C647 CarbonylContact O-C 3.5Å; T643-C647 WeakPolarHBondContact O-CA 3.33Å; T643-E648 PolarHBondContact O-N 3.06Å; T643-K649 HydrophobicContact CG2-CB 3.59Å; T643-K649 HydrophobicContact CG2-CD 4.49Å; T643-K649 PolarHBondContact N-O 2.9Å; T643-K649 WeakPolarHBondContact O-CB 2.81Å; T643-K649 PolarHBondContact O-N 2.99Å; T643-I651 HydrophobicContact CG2-CG1 4.17Å
644G87.1Confident83.6Confident28 Ų2893.5 Ų93.529%0.28947%0.466SS..SBendtrans97.1169.8-17200000113.5L646 C647 E648G644-L646 VanDerWaalsContact C-N 3.34Å; G644-C647 PolarHBondContact O-N 2.81Å; G644-E648 WeakPolarHBondContact CA-OE1 3.43Å
645R88.3Confident81.8Confident175 Ų17598.8 Ų98.866%0.6650%0.495SS*.THydrogen-bonded Turntrans-70.3-32.6-174.3177.9179.8171.1176.3-1112E648R645-E648 PolarHBondContact N-OE2 3.09Å
646L90.6Very high79.3Confident59 Ų5998 Ų9831%0.30950%0.504SS..THydrogen-bonded Turntrans-109.814.3-179.9-53.2178000110.9Q622 F634 G644 E648Q622-L646 WeakPolarHBondContact CB-O 3.49Å; Q622-L646 PolarHBondContact N-O 3.05Å; F634-L646 HydrophobicContact CE2-CD2 3.77Å; F634-L646 HydrophobicContact CZ-CD2 3.73Å; G644-L646 VanDerWaalsContact C-N 3.34Å; L646-E648 WeakPolarHBondContact CA-OE2 3.45Å; L646-E648 WeakPolarHBondContact CB-OE2 3.44Å; L646-E648 PolarHBondContact N-OE2 3.35Å; L646-E648 PolarHBondContact O-N 2.77Å
647C90.9Very high76.7Confident0 Ų0109.3 Ų109.30%054%0.544CS..SBendtrans59.330.8-172.8-48.40000113.5H623 A625 C638 F642 T643 G644H623-C647 PolarHBondContact CE1-O 3.3Å; H623-C647 PolarHBondContact ND1-O 3.42Å; A625-C647 HydrophobicContact CB-CB 4.1Å; A625-C647 WeakPolarHBondContact CB-SG 3.41Å; C638-C647 WeakPolarHBondContact CA-SG 3.39Å; C638-C647 HydrophobicContact CB-CB 3.79Å; C638-C647 WeakPolarHBondContact CB-SG 3.34Å; C638-C647 WeakPolarHBondContact SG-CA 3.46Å; C638-C647 WeakPolarHBondContact SG-CB 3.26Å; C638-C647 CovalentContact SG-SG 2.04Å; C638-C647 PolarHBondContact SG-SG 2.71Å; F642-C647 HydrophobicContact CB-CB 4.29Å; T643-C647 CarbonylContact O-C 3.5Å; T643-C647 WeakPolarHBondContact O-CA 3.33Å; G644-C647 PolarHBondContact O-N 2.81Å
648E91.2Very high73.8Confident75 Ų75113.3 Ų113.335%0.3556%0.561SS.*  trans-80.7-17.8-172.871.9-73.6174.500114.5T643 G644 R645 L646T643-E648 PolarHBondContact O-N 3.06Å; G644-E648 WeakPolarHBondContact CA-OE1 3.43Å; R645-E648 PolarHBondContact N-OE2 3.09Å; L646-E648 WeakPolarHBondContact CA-OE2 3.45Å; L646-E648 WeakPolarHBondContact CB-OE2 3.44Å; L646-E648 PolarHBondContact N-OE2 3.35Å; L646-E648 PolarHBondContact O-N 2.77Å
649K87.8Confident71Confident126 Ų126120.1 Ų120.155%0.54859%0.586SS.*EExtended strand (participates in β ladder)trans-101.8134.2-175.4-61-175.7-178.7-1780110.9F642 T643F642-K649 CarbonylContact C-O 3.58Å; F642-K649 WeakPolarHBondContact CA-O 2.91Å; T643-K649 HydrophobicContact CG2-CB 3.59Å; T643-K649 HydrophobicContact CG2-CD 4.49Å; T643-K649 PolarHBondContact N-O 2.9Å; T643-K649 WeakPolarHBondContact O-CB 2.81Å; T643-K649 PolarHBondContact O-N 2.99Å
650Q84.7Confident68.6Low144 Ų144122.1 Ų122.167%0.67361%0.605SS**EExtended strand (participates in β ladder)trans-90.2140173.5-158174.8-6.800110.3K641 F642 E652K641-Q650 CarbonylContact O-C 3.46Å; K641-Q650 WeakPolarHBondContact O-CA 3.3Å; F642-Q650 HydrophobicContact CD1-CB 4.49Å; F642-Q650 HydrophobicContact CD1-CG 4.48Å; F642-Q650 HydrophobicContact CE1-CG 4.22Å; Q650-E652 PolarHBondContact O-N 2.87Å
651I81.7Confident66.1Low90 Ų90123 Ų12346%0.46260%0.603SS.*PPolyproline II helixtrans-80116.4177.5-58.3175000108.7K641 T643K641-I651 PolarHBondContact O-N 2.94Å; T643-I651 HydrophobicContact CG2-CG1 4.17Å
652E63.2Low63.6Low168 Ų168125.9 Ų125.979%0.78562%0.615SS**  trans-81.4112.5172.1-73-173.4170.700110.8Q650 N654Q650-E652 PolarHBondContact O-N 2.87Å; E652-N654 PolarHBondContact O-N 2.66Å
653E55Low61Low170 Ų170126.9 Ų126.979%0.79464%0.638SS**  trans-78.798.9172.1-76.2-177.5163.600110.8I655E653-I655 PolarHBondContact O-N 3.09Å
654N44.3Very low58.6Low150 Ų150130.8 Ų130.880%0.80265%0.654SS**  trans-93.683.2164-84.2-50.7000110.1E652E652-N654 PolarHBondContact O-N 2.66Å
655I44.6Very low56.2Low153 Ų153136.6 Ų136.679%0.78568%0.677SS**  trans-95.2110.8163.7-65.6175.4000108E653E653-I655 PolarHBondContact O-N 3.09Å
656G35.8Very low53.7Low72 Ų72135.9 Ų135.974%0.74269%0.686SS**  trans-62.1137.4-174.600000114.2
657R36.7Very low51.5Low255 Ų255137.8 Ų137.896%0.96270%0.702SS**  trans-153.891.1150.9-107.1174.6-176.4-177.81108.8
658K31.6Very low48.9Very low184 Ų184143.9 Ų143.980%0.874%0.739SS**  trans-95.7144.2159-83.5-174.9171.8176.20108.3
659F32.6Very low46.3Very low192 Ų192146.1 Ų146.184%0.84276%0.757SS**  trans79.9109.2169.4-60.9-83.2000117.2
660V40.3Very low43.8Very low133 Ų133145.7 Ų145.781%0.80677%0.765SS**  -170.6113.8107.2168.30000109.7
661L35.7Very low41.3Very low147 Ų147147.3 Ų147.377%0.7777%0.77SS**  trans32.1120.4144.9-72.2128.7000123.7
662F31.7Very low39.2Very low208 Ų208148.9 Ų148.991%0.91278%0.784SS**  37119.8125.5-80.7-92.8000120.7
663G36.8Very low37.7Very low64 Ų64145.3 Ų145.366%0.6678%0.783SS**  trans156.581.5162.700000112.7
664I39.3Very low36.6Very low153 Ų153142.1 Ų142.179%0.78579%0.786SS**  88.3112.596.3-73.9172.5000113.7
665I38.1Very low36.3Very low151 Ų151139.7 Ų139.777%0.77479%0.786SS**  trans83.397147.2-58.2166.4000120.2
666L34.2Very low35.8Very low160 Ų160138.6 Ų138.684%0.83879%0.787SS**  40.4159.5108.4-90.6171.6000121.9
667P44.7Very low35.9Very low99 Ų99140.5 Ų140.564%0.64379%0.789SS**  -119.8173.7-116.142.7-27.7000113.4
668T37.9Very low35.7Very low127 Ų127138.2 Ų138.278%0.77979%0.786SS**  trans172121.2146.338.50000111.6
669V35.4Very low35.9Very low122 Ų122137.6 Ų137.674%0.73979%0.791SS**  95146.9104179.40000112.2
670V35.9Very low35.9Very low118 Ų118134 Ų13472%0.71579%0.789SS**  trans91.6128.7157.9-178.20000115.4
671F32.9Very low35.7Very low178 Ų178137.5 Ų137.578%0.78179%0.79SS**  cis179.2174-2.5-124.3-99.4000107.1
672V35.8Very low35.7Very low123 Ų123139.4 Ų139.475%0.74579%0.794SS**  trans74.2105157.9-154.90000116.3
673A32.2Very low36.3Very low92 Ų92134.3 Ų134.376%0.7678%0.782SS**  91.6139.454.600000115.1
674A32.5Very low36.2Very low104 Ų104140.9 Ų140.986%0.8680%0.796SS**  trans75.8109.6158.100000119.2
675A37.9Very low36.3Very low99 Ų99136.5 Ų136.582%0.81879%0.788SS**  -172.3111113.200000110.6
676T33Very low36.3Very low130 Ų130137.9 Ų137.980%0.79880%0.797SS**  trans-72.6137.8164.741.60000110.7
677S39.5Very low36.6Very low111 Ų111137.3 Ų137.378%0.77680%0.795SS**  trans-14890.4158.3-40.80000109
678F32.4Very low36.2Very low208 Ų208139.3 Ų139.391%0.91281%0.81SS**  trans-77.7118.5159.3-87.5-93.8000107.2
679L36Very low36.3Very low170 Ų170139.1 Ų139.189%0.8981%0.808SS**  trans-88.1111.4167.3-93.6153.1000108
680S31.4Very low36.5Very low116 Ų116139.6 Ų139.681%0.81181%0.807SS**  trans-74130.5159.659.70000108.8
681Y35.5Very low36.5Very low208 Ų208139.4 Ų139.482%0.81681%0.805SS**  trans-125.5116.6168.1-167.7-99000108.7P683Y681-P683 HydrophobicContact CD1-CG 4.46Å; Y681-P683 HydrophobicContact CE1-CB 4.19Å; Y681-P683 HydrophobicContact CE1-CG 4.36Å
682E36.1Very low36.6Very low186 Ų186139.3 Ų139.387%0.86980%0.8SS**  trans-105.2119.2172.4-112.2174.4175.500107.2
683P45.3Very low36.8Very low101 Ų101140.7 Ų140.766%0.65680%0.801SS**  trans-95120.9167.321.5-6.8000110.5Y681Y681-P683 HydrophobicContact CD1-CG 4.46Å; Y681-P683 HydrophobicContact CE1-CB 4.19Å; Y681-P683 HydrophobicContact CE1-CG 4.36Å
684Q35.1Very low36.9Very low203 Ų203145.4 Ų145.495%0.94980%0.801SS**  trans-81.1121.9155.3-75-177-14.200108.1
685G41.2Very low37.1Very low61 Ų61144.7 Ų144.763%0.62980%0.795SS**SBendtrans124.6143.216800000114.7D687G685-D687 PolarHBondContact O-N 3.14Å
686D38.6Very low36.8Very low179 Ų179148 Ų14896%0.95779%0.791SS**SBendtrans-70.754.3-172.4-68.8-38.3000114.8
687D40Very low36.9Very low148 Ų148149.1 Ų149.179%0.79179%0.791SS**  trans-115.2111.5172.9-80-33000111.3G685 V689G685-D687 PolarHBondContact O-N 3.14Å; D687-V689 PolarHBondContact O-N 2.8Å
688C36.5Very low36.8Very low141 Ų141150 Ų15095%0.95378%0.783SS**  trans-71.5117.3171.3-74.10000110.3
689V39.9Very low37Very low123 Ų123150.4 Ų150.475%0.74578%0.779SS**  trans-100.4125.8173.6-176.30000109.7D687 V691D687-V689 PolarHBondContact O-N 2.8Å; V689-V691 PolarHBondContact O-N 2.84Å
690D38.3Very low36.8Very low133 Ų133151.2 Ų151.271%0.71178%0.775SS**  trans-71.7105.9176.4-164.116.7000110.1R692D690-R692 IonicContact OD2-NE 2.7Å
691V36.5Very low37.3Very low113 Ų113153.8 Ų153.869%0.68577%0.774SS**  trans-96.3102.9177.5-179.50000109.3V689 I693V689-V691 PolarHBondContact O-N 2.84Å; V691-I693 HydrophobicContact CG1-CG1 4.24Å; V691-I693 PolarHBondContact O-N 2.98Å
692R36Very low37.3Very low177 Ų177152.4 Ų152.467%0.66878%0.775SS**  trans-84.6107.2169.8-69-175-172.5179.51.8110.6D690 Y694D690-R692 IonicContact OD2-NE 2.7Å; R692-Y694 HydrophobicContact CB-CE2 4.04Å; R692-Y694 PolarHBondContact O-N 3.08Å
693I38.5Very low37.3Very low151 Ų151149.3 Ų149.377%0.77477%0.769SS**  trans-79.9108.7170.8-56.3176.8000108.2V691 A695V691-I693 HydrophobicContact CG1-CG1 4.24Å; V691-I693 PolarHBondContact O-N 2.98Å; I693-A695 PolarHBondContact O-N 3.21Å
694Y35.4Very low37Very low192 Ų192152.9 Ų152.975%0.75378%0.777SS**  trans-84.4102.4167.8-67-87.2000109R692 K696R692-Y694 HydrophobicContact CB-CE2 4.04Å; R692-Y694 PolarHBondContact O-N 3.08Å; Y694-K696 PolarHBondContact O-N 3.01Å
695A36.6Very low37.1Very low88 Ų88155.2 Ų155.273%0.72779%0.794SS**  trans-81111.3166.400000109.1I693 L697I693-A695 PolarHBondContact O-N 3.21Å; A695-L697 PolarHBondContact O-N 3.37Å
696K31.2Very low36.9Very low169 Ų169159.9 Ų159.974%0.73580%0.802SS**  trans-80.8102.7168.2-167.6-172.2-177.6-157.60107.9Y694 E698Y694-K696 PolarHBondContact O-N 3.01Å; K696-E698 HydrophobicContact CD-CG 4.2Å; K696-E698 WeakPolarHBondContact CE-OE1 3.32Å; K696-E698 HydrophobicContact CG-CG 4.32Å; K696-E698 IonicContact NZ-OE1 3.38Å; K696-E698 PolarHBondContact NZ-OE1 2.82Å; K696-E698 PolarHBondContact O-N 3.28Å; K696-E698 VanDerWaalsContact O-N 3.13Å
697L35.6Very low36.8Very low154 Ų154158.9 Ų158.981%0.80679%0.794SS**  trans-72.996.8168.3-84.1155.8000108.6A695 W699A695-L697 PolarHBondContact O-N 3.37Å; L697-W699 PolarHBondContact O-N 3.17Å
698E35.8Very low36.6Very low130 Ų130159.5 Ų159.561%0.60779%0.794SS**  trans-81.8107.7165.2-72.8-171.5170.500108.9K696 K700K696-E698 HydrophobicContact CD-CG 4.2Å; K696-E698 WeakPolarHBondContact CE-OE1 3.32Å; K696-E698 HydrophobicContact CG-CG 4.32Å; K696-E698 IonicContact NZ-OE1 3.38Å; K696-E698 PolarHBondContact NZ-OE1 2.82Å; K696-E698 PolarHBondContact O-N 3.28Å; K696-E698 VanDerWaalsContact O-N 3.13Å; E698-K700 PolarHBondContact O-N 2.67Å; E698-K700 VanDerWaalsContact O-N 3.16Å
699W37.2Very low36.7Very low216 Ų216160.6 Ų160.682%0.81879%0.785SS**  trans-68.9106165.8-83.275.9000109L697L697-W699 PolarHBondContact O-N 3.17Å
700K32.2Very low36.5Very low186 Ų186162.9 Ų162.981%0.80979%0.788SS**  trans-108.496.6158.8-85.2-174177177.60108E698E698-K700 PolarHBondContact O-N 2.67Å; E698-K700 VanDerWaalsContact O-N 3.16Å
701E41.7Very low36.3Very low171 Ų171164.9 Ų164.980%0.79979%0.793SS**  trans-115.4121151.2-84.6-173.5158.700108.3
702Q36.1Very low36.3Very low178 Ų178168.6 Ų168.683%0.83280%0.8SS**  trans-113.9143.3177.7-140.9-165.2-5.300106.2
703V36.1Very low36.3Very low122 Ų122168 Ų16874%0.73981%0.811SS**  trans73.7132.1158.6-124.40000115.5
704E37.9Very low36.2Very low176 Ų176169.4 Ų169.482%0.82281%0.814SS**  cis-145.714034.3-81.4176.2147.300114.8
705L38.3Very low36.2Very low251 Ų251167.4 Ų167.4100%1.31482%0.819SS**  trans56.20166.8-80.8161.2000120.5

Retrieved 705 of 705 residues in 534.3 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).