A0A077Z9I2_TRITR Loading...

ADAM10 endopeptidase

AlphaFold DB , UniProt , Accession A0A077Z9I2, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 803 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M32.3Very low38.3Very low191 Ų191104.1 Ų104.194%0.94151%0.505SS*.  0123.80-163.1172-165.300106.2
2F29.2Very low40.6Very low175 Ų17597.3 Ų97.377%0.76847%0.472SS*.  trans-77.3127.6-174.7-69.3-82.3000110.8
3S33.6Very low43.3Very low48 Ų4899.5 Ų99.534%0.33647%0.473SS..  trans-140.4136.1166.9-63.40000109.5
4F31.3Very low45.8Very low173 Ų17394.6 Ų94.676%0.75945%0.451SS*.  trans-92.9126.7-177.4-70.5-98.3000109.7
5F38.5Very low47.9Very low45 Ų4592.7 Ų92.720%0.19744%0.437CS..  trans-124.5133.1178.5-60.7-52.9000112.9G65 V66 F67F5-G65 WeakPolarHBondContact CE1-O 3.07Å; F5-G65 WeakPolarHBondContact CZ-O 3.35Å; F5-V66 VanDerWaalsContact CE1-CA 3.44Å; F5-V66 HydrophobicContact CE1-CB 4.4Å; F5-V66 HydrophobicContact CE1-CG1 4.49Å; F5-F67 HydrophobicContact CD2-CB 3.54Å; F5-F67 HydrophobicContact CE2-CB 3.31Å; F5-F67 HydrophobicContact CG-CB 4.27Å; F5-F67 HydrophobicContact CZ-CB 3.93Å
6L28.8Very low49.8Very low114 Ų11488.6 Ų88.660%0.59742%0.419SS*.  trans-14157.4-162.9-128.7-180000111.7E11L6-E11 WeakPolarHBondContact CD1-OE1 3.4Å; L6-E11 HydrophobicContact CD2-CG 4.24Å; L6-E11 HydrophobicContact CG-CG 4.08Å
7V30.9Very low51Low56 Ų5684 Ų8434%0.33940%0.397SS..SBendtrans-142.277169.5-160.30000112.8I84 I86V7-I84 HydrophobicContact CG1-CB 3.72Å; V7-I84 HydrophobicContact CG1-CG2 3.92Å; V7-I86 HydrophobicContact CG1-CD1 4.04Å; V7-I86 HydrophobicContact CG1-CG1 3.93Å; V7-I86 HydrophobicContact CG2-CD1 3.96Å; V7-I86 HydrophobicContact CG2-CG1 4.17Å
8T39.9Very low52.5Low55 Ų5588 Ų8834%0.33741%0.408SS..SBendtrans170.841.3151.630.40000111R10 I84T8-R10 WeakPolarHBondContact O-CG 3.15Å; T8-R10 PolarHBondContact O-N 3.19Å; T8-I84 HydrophobicContact CG2-CD1 4.42Å
9F44.9Very low53.8Low171 Ų17183.9 Ų83.975%0.7539%0.389SS*.SBendtrans53.718.1-176.2-63.9-77.2000115.8E509F9-E509 HydrophobicContact CB-CG 3.98Å
10R50.2Low55.1Low18 Ų1883.2 Ų83.27%0.06839%0.391CS..  trans-129.9115.5175.7-45-161.5166.2-156.6-7.1109T8 L12 D77 I79 T508T8-R10 WeakPolarHBondContact O-CG 3.15Å; T8-R10 PolarHBondContact O-N 3.19Å; R10-L12 HydrophobicContact CB-CG 4.4Å; R10-L12 PolarHBondContact O-N 3.2Å; R10-D77 IonicContact CZ-OD2 2.69Å; R10-D77 IonicContact NH1-OD2 2.72Å; R10-D77 PolarHBondContact NH1-OD2 3.48Å; R10-D77 IonicContact NH2-OD2 3.21Å; R10-D77 PolarHBondContact NH2-OD2 3.47Å; R10-I79 VanDerWaalsContact NH1-CD1 3.3Å; R10-T508 HydrophobicContact CB-CG2 3.94Å; R10-T508 VanDerWaalsContact CD-CB 3.47Å; R10-T508 HydrophobicContact CG-CG2 3.85Å
11E61.7Low56.1Low99 Ų9982 Ų8246%0.46339%0.392SS..  trans-88.360.8173.6-68.8-167.2161.400112L6 R13 V506L6-E11 WeakPolarHBondContact CD1-OE1 3.4Å; L6-E11 HydrophobicContact CD2-CG 4.24Å; L6-E11 HydrophobicContact CG-CG 4.08Å; E11-R13 PolarHBondContact O-N 3.01Å; E11-V506 HydrophobicContact CB-CB 4.38Å; E11-V506 HydrophobicContact CB-CG1 4.18Å; E11-V506 HydrophobicContact CB-CG2 3.97Å; E11-V506 WeakPolarHBondContact O-CG1 3.38Å; E11-V506 WeakPolarHBondContact O-CG2 3.44Å
12L66.4Low58.6Low22 Ų2272.9 Ų72.912%0.11535%0.347CS..  trans-66.7123179.4-63.5-170.7000110.6R10 L14 V50 V71 I79 Y81 V506R10-L12 HydrophobicContact CB-CG 4.4Å; R10-L12 PolarHBondContact O-N 3.2Å; L12-L14 HydrophobicContact CB-CD2 4.04Å; L12-V50 HydrophobicContact CB-CG1 4.44Å; L12-V50 HydrophobicContact CD1-CG1 4.5Å; L12-V50 HydrophobicContact CD1-CG2 4.06Å; L12-V50 HydrophobicContact CD2-CG1 4.15Å; L12-V71 HydrophobicContact CD1-CG1 3.83Å; L12-I79 HydrophobicContact CD1-CD1 4.15Å; L12-Y81 HydrophobicContact CD1-CE2 3.87Å; L12-Y81 WeakPolarHBondContact CD1-OH 3.07Å; L12-Y81 WeakPolarHBondContact CG-OH 3.49Å; L12-V506 HydrophobicContact CD2-CG2 4.32Å
13R75Confident61.2Low126 Ų12665.1 Ų65.148%0.47531%0.313SS..  trans-80.8133.9165.1-61.6-172.5-173.1173.73.4108E11 E51E11-R13 PolarHBondContact O-N 3.01Å; R13-E51 HydrophobicContact CB-CB 4.01Å; R13-E51 HydrophobicContact CB-CG 3.76Å; R13-E51 WeakPolarHBondContact CB-OE2 3.47Å; R13-E51 WeakPolarHBondContact CD-OE2 3.16Å; R13-E51 IonicContact NH1-OE2 3.7Å; R13-E51 PolarHBondContact O-N 3.2Å
14L78Confident63.2Low32 Ų3263.5 Ų63.517%0.16830%0.301CS..EExtended strand (participates in β ladder)trans-120.6128.9-174.2-53.8177.3000109.6L12 L16 V50 V58 F67 V71L12-L14 HydrophobicContact CB-CD2 4.04Å; L14-L16 HydrophobicContact CB-CD1 4.01Å; L14-L16 HydrophobicContact CB-CD2 4.03Å; L14-L16 HydrophobicContact CB-CG 3.73Å; L14-L16 HydrophobicContact CD1-CD1 4.27Å; L14-L16 PolarHBondContact O-N 3.28Å; L14-V50 HydrophobicContact CD2-CG2 4.02Å; L14-V58 HydrophobicContact CD1-CG1 4.27Å; L14-V58 HydrophobicContact CD2-CG1 4.41Å; L14-V58 HydrophobicContact CD2-CG2 4.28Å; L14-F67 HydrophobicContact CD1-CD1 3.7Å; L14-F67 HydrophobicContact CD1-CD2 4.45Å; L14-F67 HydrophobicContact CD1-CE1 3.77Å; L14-F67 HydrophobicContact CD1-CG 4.06Å; L14-F67 HydrophobicContact CD1-CZ 4.19Å; L14-V71 HydrophobicContact CD2-CG2 4.01Å
15R78.3Confident64.9Low66 Ų6659.9 Ų59.925%0.24930%0.297CS..EExtended strand (participates in β ladder)trans-92.592.3170.6-85176.2164.1-152.61.7109G48 H49 E51 P482 G485R15-G48 WeakPolarHBondContact O-CA 3.33Å; R15-H49 VanDerWaalsContact CD-NE2 3.32Å; R15-H49 WeakPolarHBondContact CD-NE2 3.33Å; R15-H49 PolarHBondContact N-O 3.13Å; R15-H49 PolarHBondContact O-N 3.18Å; R15-E51 HydrophobicContact CG-CB 3.99Å; R15-E51 IonicContact NE-OE1 2.95Å; R15-P482 VanDerWaalsContact CZ-O 3.25Å; R15-P482 PolarHBondContact NH1-O 3.33Å; R15-P482 PolarHBondContact NH2-O 3.28Å; R15-P482 VanDerWaalsContact NH2-O 3.11Å; R15-G485 VanDerWaalsContact NH1-CA 3.26Å; R15-G485 PolarHBondContact NH1-O 3.1Å; R15-G485 PolarHBondContact NH2-O 3.35Å
16L78.6Confident66.2Low27 Ų2761.1 Ų61.114%0.14131%0.306CS..EExtended strand (participates in β ladder)trans-102.4127.4-174.9-61176.7000111L14 Y46 E47 V58 I62 F67L14-L16 HydrophobicContact CB-CD1 4.01Å; L14-L16 HydrophobicContact CB-CD2 4.03Å; L14-L16 HydrophobicContact CB-CG 3.73Å; L14-L16 HydrophobicContact CD1-CD1 4.27Å; L14-L16 PolarHBondContact O-N 3.28Å; L16-Y46 HydrophobicContact CB-CD1 3.77Å; L16-Y46 HydrophobicContact CB-CG 4.23Å; L16-E47 CarbonylContact C-O 3.57Å; L16-E47 WeakPolarHBondContact CA-O 3.24Å; L16-V58 HydrophobicContact CD2-CB 4.36Å; L16-V58 HydrophobicContact CD2-CG1 3.74Å; L16-I62 HydrophobicContact CD1-CD1 3.83Å; L16-I62 HydrophobicContact CD1-CG1 4.3Å; L16-F67 HydrophobicContact CD1-CD2 3.53Å; L16-F67 HydrophobicContact CD1-CE2 3.76Å; L16-F67 HydrophobicContact CD1-CG 4.33Å; L16-F67 HydrophobicContact CD2-CE2 4.09Å
17K68.9Low68.3Low10 Ų1056.9 Ų56.94%0.04328%0.283CS..EExtended strand (participates in β ladder)trans-101.6157.5161.563156.6-177.4-178.10109.7Y46 E47 N435 L437 E439K17-Y46 VanDerWaalsContact C-CD1 3.4Å; K17-Y46 WeakPolarHBondContact O-CA 3.34Å; K17-Y46 WeakPolarHBondContact O-CB 3.33Å; K17-Y46 WeakPolarHBondContact O-CD1 3.27Å; K17-E47 HydrophobicContact CD-CG 4.47Å; K17-E47 VanDerWaalsContact CE-CG 3.4Å; K17-E47 WeakPolarHBondContact CE-OE1 3.22Å; K17-E47 HydrophobicContact CG-CG 4.18Å; K17-E47 PolarHBondContact N-O 3.01Å; K17-E47 IonicContact NZ-OE1 3.53Å; K17-E47 PolarHBondContact NZ-OE1 2.86Å; K17-E47 PolarHBondContact O-N 3.24Å; K17-N435 VanDerWaalsContact CB-O 3.29Å; K17-N435 WeakPolarHBondContact CB-O 3.28Å; K17-N435 HydrophobicContact CD-CB 3.89Å; K17-N435 WeakPolarHBondContact CD-O 3.26Å; K17-N435 WeakPolarHBondContact CD-OD1 3.2Å; K17-N435 PolarHBondContact NZ-ND2 3.21Å; K17-N435 PolarHBondContact NZ-OD1 2.92Å; K17-L437 HydrophobicContact CD-CB 3.52Å; K17-L437 HydrophobicContact CG-CB 4.15Å; K17-E439 IonicContact NZ-OE1 2.61Å; K17-E439 PolarHBondContact NZ-OE1 2.84Å
18R78.1Confident70.1Confident156 Ų15656.1 Ų56.159%0.58928%0.279SS*.EExtended strand (participates in β ladder)trans-68.5135.2169.6-74-171.4-73.9-153.2-1.2108.8S43 L45 Y46R18-S43 WeakPolarHBondContact CD-O 3.3Å; R18-S43 WeakPolarHBondContact CG-O 3.31Å; R18-L45 VanDerWaalsContact CA-O 3.32Å; R18-L45 WeakPolarHBondContact CA-O 3.5Å; R18-Y46 HydrophobicContact CB-CE1 4.46Å; R18-Y46 HydrophobicContact CG-CD1 4.08Å; R18-Y46 HydrophobicContact CG-CE1 3.45Å; R18-Y46 VanDerWaalsContact CG-CE1 3.45Å; R18-Y46 HydrophobicContact CG-CE2 4.28Å
19D78.5Confident71.5Confident10 Ų1054 Ų545%0.05327%0.265CS..  trans-141.9127.7-178.9169.745.7000110.8S21 L45 E47 K209D19-S21 VanDerWaalsContact CG-OG 3.24Å; D19-S21 WeakPolarHBondContact OD1-CB 3.39Å; D19-S21 PolarHBondContact OD1-N 2.92Å; D19-S21 PolarHBondContact OD1-OG 3.37Å; D19-S21 PolarHBondContact OD2-OG 3.02Å; D19-S21 VanDerWaalsContact OD2-OG 3.09Å; D19-L45 PolarHBondContact N-O 3.23Å; D19-L45 WeakPolarHBondContact O-CB 3.45Å; D19-E47 HydrophobicContact CB-CB 3.82Å; D19-E47 HydrophobicContact CB-CG 3.62Å; D19-E47 VanDerWaalsContact CG-CD 3.44Å; D19-K209 IonicContact OD1-NZ 2.59Å; D19-K209 WeakPolarHBondContact OD2-CE 2.99Å; D19-K209 IonicContact OD2-NZ 2.75Å; D19-K209 PolarHBondContact OD2-NZ 3.27Å
20T79.4Confident72.5Confident69 Ų6947.7 Ų47.742%0.42324%0.24SC..  trans-122.412.3176.664.40000111.7A22 F23 L42T20-A22 PolarHBondContact O-N 3.16Å; T20-A22 VanDerWaalsContact O-N 3.13Å; T20-F23 CarbonylContact O-C 3.52Å; T20-F23 WeakPolarHBondContact O-CA 3.38Å; T20-F23 WeakPolarHBondContact O-CB 3.14Å; T20-F23 PolarHBondContact O-N 3.47Å; T20-L42 HydrophobicContact CG2-CB 3.64Å; T20-L42 HydrophobicContact CG2-CD1 4.41Å
21S76.4Confident72.6Confident59 Ų5949.1 Ų49.141%0.41326%0.26SS..THydrogen-bonded Turntrans-61.7-19.4-176.659.80000114.5D19 F23 K209D19-S21 VanDerWaalsContact CG-OG 3.24Å; D19-S21 WeakPolarHBondContact OD1-CB 3.39Å; D19-S21 PolarHBondContact OD1-N 2.92Å; D19-S21 PolarHBondContact OD1-OG 3.37Å; D19-S21 PolarHBondContact OD2-OG 3.02Å; D19-S21 VanDerWaalsContact OD2-OG 3.09Å; S21-F23 PolarHBondContact O-N 2.8Å; S21-K209 PolarHBondContact OG-NZ 3.07Å
22A85.1Confident72.1Confident0 Ų050.4 Ų50.40%027%0.265CS..THydrogen-bonded Turntrans-68.8-14.5169.100000113.2T20 N205 I208 K209 V229 V230T20-A22 PolarHBondContact O-N 3.16Å; T20-A22 VanDerWaalsContact O-N 3.13Å; A22-N205 WeakPolarHBondContact CB-OD1 3.35Å; A22-I208 HydrophobicContact CB-CB 4.36Å; A22-I208 HydrophobicContact CB-CG2 4.08Å; A22-K209 HydrophobicContact CB-CD 4.36Å; A22-K209 HydrophobicContact CB-CG 4.3Å; A22-V229 CarbonylContact O-C 3.44Å; A22-V229 WeakPolarHBondContact O-CA 3.49Å; A22-V230 WeakPolarHBondContact O-CG2 3.43Å; A22-V230 PolarHBondContact O-N 3.32Å
23F82.1Confident70.8Confident11 Ų1155.7 Ų55.75%0.04829%0.294CS..EExtended strand (participates in β ladder)trans-112.8147.8176.1-61.1-100.2000109T20 S21 H27 L42 L45 L201 F204 N205 V230 T233T20-F23 CarbonylContact O-C 3.52Å; T20-F23 WeakPolarHBondContact O-CA 3.38Å; T20-F23 WeakPolarHBondContact O-CB 3.14Å; T20-F23 PolarHBondContact O-N 3.47Å; S21-F23 PolarHBondContact O-N 2.8Å; F23-H27 HydrophobicContact CB-CB 4.2Å; F23-H27 AromaticContact CD1-CD2 3.71Å; F23-H27 AromaticContact CD1-CG 3.86Å; F23-H27 AromaticContact CD1-ND1 3.89Å; F23-L42 HydrophobicContact CB-CD1 4.03Å; F23-L42 HydrophobicContact CD1-CD1 4.01Å; F23-L42 HydrophobicContact CD2-CD1 3.95Å; F23-L42 HydrophobicContact CE2-CD1 4.48Å; F23-L42 HydrophobicContact CG-CD1 3.72Å; F23-L42 HydrophobicContact CZ-CD2 4.42Å; F23-L45 HydrophobicContact CD2-CD1 3.95Å; F23-L45 HydrophobicContact CE2-CD1 3.39Å; F23-L45 HydrophobicContact CZ-CD1 4.21Å; F23-L201 HydrophobicContact CE1-CD2 4.28Å; F23-F204 HydrophobicContact CZ-CB 4.43Å; F23-N205 HydrophobicContact CE2-CB 3.97Å; F23-N205 HydrophobicContact CZ-CB 4.49Å; F23-V230 WeakPolarHBondContact CA-O 3.46Å; F23-V230 HydrophobicContact CD1-CB 3.66Å; F23-V230 HydrophobicContact CD1-CG1 3.88Å; F23-V230 HydrophobicContact CD1-CG2 4.4Å; F23-V230 HydrophobicContact CE1-CB 3.98Å; F23-V230 HydrophobicContact CE1-CG1 3.95Å; F23-V230 HydrophobicContact CE1-CG2 4.35Å; F23-V230 HydrophobicContact CG-CB 4.22Å; F23-T233 HydrophobicContact CE1-CG2 4.11Å
24S76.1Confident69Low14 Ų1461.7 Ų61.710%0.09832%0.317CS..EExtended strand (participates in β ladder)trans-77.6157.8176.166.30000111.9D26 H27 V230 Q231S24-D26 WeakPolarHBondContact CB-OD1 3.42Å; S24-D26 PolarHBondContact O-N 3.39Å; S24-D26 PolarHBondContact OG-OD1 3.37Å; S24-H27 WeakPolarHBondContact O-CB 3.33Å; S24-H27 PolarHBondContact O-N 3.3Å; S24-V230 PolarHBondContact N-O 3.35Å; S24-Q231 WeakPolarHBondContact OG-CA 3.48Å
25S68.1Low66.7Low97 Ų9770.8 Ų70.868%0.67835%0.35SS*.EExtended strand (participates in β ladder)trans-59.2-24.1173.449.50000113.4E429S25-E429 WeakPolarHBondContact CB-OE2 3.36Å; S25-E429 PolarHBondContact OG-OE1 3.15Å; S25-E429 PolarHBondContact OG-OE2 3.49Å
26D65.3Low64.7Low72 Ų7270.1 Ų70.139%0.38536%0.364SS..EExtended strand (participates in β ladder)trans-96.822.8172.870-31.6000114.2S24 Q231 K426S24-D26 WeakPolarHBondContact CB-OD1 3.42Å; S24-D26 PolarHBondContact O-N 3.39Å; S24-D26 PolarHBondContact OG-OD1 3.37Å; D26-Q231 PolarHBondContact OD2-NE2 2.82Å; D26-K426 IonicContact OD1-NZ 3.16Å; D26-K426 IonicContact OD2-NZ 2.73Å
27H73.7Confident63Low24 Ų2471.5 Ų71.511%0.11138%0.38CS..EExtended strand (participates in β ladder)trans-63.1134.2-176.6174.8-107.7000114F23 S24 P40 V230 Q231 T233F23-H27 HydrophobicContact CB-CB 4.2Å; F23-H27 AromaticContact CD1-CD2 3.71Å; F23-H27 AromaticContact CD1-CG 3.86Å; F23-H27 AromaticContact CD1-ND1 3.89Å; S24-H27 WeakPolarHBondContact O-CB 3.33Å; S24-H27 PolarHBondContact O-N 3.3Å; H27-P40 WeakPolarHBondContact CE1-CD 3.42Å; H27-P40 WeakPolarHBondContact CE1-CG 3.03Å; H27-P40 WeakPolarHBondContact NE2-CG 3.37Å; H27-V230 PolarHBondContact CD2-O 2.9Å; H27-Q231 WeakPolarHBondContact CA-O 3.49Å; H27-T233 PolarHBondContact NE2-OG1 3.38Å
28V66.7Low62Low41 Ų4174.4 Ų74.425%0.24840%0.401CS..EExtended strand (participates in β ladder)trans-121.4128.8177167.60000111.5A37 Q231 R232 T233V28-A37 HydrophobicContact CG1-CB 3.57Å; V28-A37 HydrophobicContact CG2-CB 4.4Å; V28-Q231 PolarHBondContact N-O 2.89Å; V28-R232 HydrophobicContact CB-CG 4.46Å; V28-R232 CarbonylContact O-C 3.45Å; V28-R232 VanDerWaalsContact O-CA 3.29Å; V28-R232 WeakPolarHBondContact O-CA 3.16Å; V28-R232 WeakPolarHBondContact O-CG 3.25Å; V28-T233 PolarHBondContact O-N 2.87Å
29L69.6Low60.7Low9 Ų972 Ų725%0.04741%0.408CS..EExtended strand (participates in β ladder)trans-94.2123.5162.1175.864.7000109.8G31 P40 R197 T233 I235L29-G31 PolarHBondContact O-N 2.6Å; L29-P40 HydrophobicContact CB-CB 4.24Å; L29-P40 HydrophobicContact CB-CG 3.92Å; L29-P40 HydrophobicContact CD2-CB 3.94Å; L29-P40 HydrophobicContact CD2-CG 4.48Å; L29-R197 HydrophobicContact CD2-CG 4.3Å; L29-T233 WeakPolarHBondContact CA-O 3.49Å; L29-T233 VanDerWaalsContact CD1-OG1 3.29Å; L29-T233 WeakPolarHBondContact CD1-OG1 3.42Å; L29-I235 HydrophobicContact CD1-CD1 4.22Å; L29-I235 HydrophobicContact CD1-CG1 4.3Å
30D66.2Low59.9Low40 Ų4072.6 Ų72.621%0.21441%0.412CS..EExtended strand (participates in β ladder)trans-76.9111.6171.8-74.6-15.8000110.4R232 T233 T234D30-R232 VanDerWaalsContact CG-NE 3.3Å; D30-R232 IonicContact OD1-CZ 3.4Å; D30-R232 IonicContact OD1-NE 3.78Å; D30-R232 PolarHBondContact OD1-NE 3.46Å; D30-R232 VanDerWaalsContact OD1-NE 3.14Å; D30-R232 IonicContact OD1-NH2 2.71Å; D30-R232 PolarHBondContact OD1-NH2 3.38Å; D30-R232 IonicContact OD2-CZ 4Å; D30-R232 IonicContact OD2-NE 3.32Å; D30-R232 PolarHBondContact OD2-NE 3.08Å; D30-R232 IonicContact OD2-NH2 3.41Å; D30-R232 PolarHBondContact OD2-NH2 3.1Å; D30-T233 PolarHBondContact N-O 3.5Å; D30-T234 HydrophobicContact CB-CG2 4.08Å; D30-T234 WeakPolarHBondContact CB-OG1 3.28Å; D30-T234 PolarHBondContact OD2-OG1 2.04Å; D30-T234 VanDerWaalsContact OD2-OG1 3.13Å
31G53.7Low59.3Low48 Ų4873.7 Ų73.750%0.49542%0.416SS..  trans-77.8154.1169.600000112.9L29L29-G31 PolarHBondContact O-N 2.6Å
32H50.4Low59.4Low125 Ų12571.6 Ų71.658%0.57940%0.4SS*.SBendtrans-78.3-26.4170.1-169.823.3000111.9D237 R239 S240H32-D237 IonicContact CD2-OD1 3.21Å; H32-R239 WeakPolarHBondContact NE2-CA 3.42Å; H32-R239 WeakPolarHBondContact NE2-CB 3.43Å; H32-R239 PolarHBondContact NE2-O 3.39Å; H32-S240 WeakPolarHBondContact NE2-CA 3.27Å; H32-S240 PolarHBondContact NE2-N 2.94Å
33D39.1Very low58.7Low133 Ų13373.4 Ų73.471%0.71141%0.413SS*.SBendtrans-74147.9179.3-67.2-51.4000112.7Y35D33-Y35 PolarHBondContact O-N 3.48Å
34R36.5Very low58.6Low253 Ų25373.5 Ų73.596%0.95541%0.413SS*.SBendtrans-67.27.9-177.9-66.8-177.7178178.60.1115
35Y30.7Very low58.8Low222 Ų22272.8 Ų72.887%0.87141%0.408SS*.SBendtrans-110.363.9-175.3-82.8-79.4000112.6D33D33-Y35 PolarHBondContact O-N 3.48Å
36G35.6Very low59.5Low53 Ų5369.6 Ų69.655%0.54638%0.381SS..  trans72.7165.5158.500000117.2S38G36-S38 PolarHBondContact O-N 2.92Å
37A44Very low60.4Low56 Ų5666.8 Ų66.846%0.46337%0.366SS..  trans-67.9121.6160.900000108.6V28V28-A37 HydrophobicContact CG1-CB 3.57Å; V28-A37 HydrophobicContact CG2-CB 4.4Å
38S46.4Very low60.8Low70 Ų7065.8 Ų65.849%0.4936%0.362SS..BIsolated β-bridgetrans-98.8143.8166.152.50000109.6G36 P40G36-S38 PolarHBondContact O-N 2.92Å; S38-P40 VanDerWaalsContact O-CD 3.27Å; S38-P40 WeakPolarHBondContact O-CD 3.43Å
39S51.3Low61.3Low107 Ų10764.6 Ų64.675%0.74835%0.354SS*.  trans-67.1113.116253.90000107.3
40P62.4Low61.7Low21 Ų2164.4 Ų64.414%0.13635%0.353CS..  trans-66.5148.3177.228.9-34.1000109.8H27 L29 S38 L42 L201H27-P40 WeakPolarHBondContact CE1-CD 3.42Å; H27-P40 WeakPolarHBondContact CE1-CG 3.03Å; H27-P40 WeakPolarHBondContact NE2-CG 3.37Å; L29-P40 HydrophobicContact CB-CB 4.24Å; L29-P40 HydrophobicContact CB-CG 3.92Å; L29-P40 HydrophobicContact CD2-CB 3.94Å; L29-P40 HydrophobicContact CD2-CG 4.48Å; S38-P40 VanDerWaalsContact O-CD 3.27Å; S38-P40 WeakPolarHBondContact O-CD 3.43Å; P40-L42 HydrophobicContact CB-CD2 4.45Å; P40-L42 HydrophobicContact CG-CD2 4.13Å; P40-L42 HydrophobicContact CG-CG 4.16Å; P40-L42 PolarHBondContact O-N 3.44Å; P40-L201 HydrophobicContact CB-CD1 4.14Å
41D65.8Low62.1Low92 Ų9263.6 Ų63.649%0.49235%0.348SS..  trans-64.5121.3163.6-175.514.7000108.2S43 F44D41-S43 VanDerWaalsContact CG-OG 3.32Å; D41-S43 WeakPolarHBondContact OD1-CA 3.05Å; D41-S43 WeakPolarHBondContact OD1-CB 3.23Å; D41-S43 PolarHBondContact OD1-N 3.08Å; D41-S43 PolarHBondContact OD1-OG 3.07Å; D41-S43 PolarHBondContact OD2-OG 3.33Å; D41-S43 VanDerWaalsContact OD2-OG 3.05Å; D41-F44 WeakPolarHBondContact O-CE1 3.04Å
42L77.8Confident62.9Low16 Ų1661.3 Ų61.38%0.08432%0.324CS..  trans-113.89.9174.3-63.7179.5000111T20 F23 P40 F44 L45 L201T20-L42 HydrophobicContact CG2-CB 3.64Å; T20-L42 HydrophobicContact CG2-CD1 4.41Å; F23-L42 HydrophobicContact CB-CD1 4.03Å; F23-L42 HydrophobicContact CD1-CD1 4.01Å; F23-L42 HydrophobicContact CD2-CD1 3.95Å; F23-L42 HydrophobicContact CE2-CD1 4.48Å; F23-L42 HydrophobicContact CG-CD1 3.72Å; F23-L42 HydrophobicContact CZ-CD2 4.42Å; P40-L42 HydrophobicContact CB-CD2 4.45Å; P40-L42 HydrophobicContact CG-CD2 4.13Å; P40-L42 HydrophobicContact CG-CG 4.16Å; P40-L42 PolarHBondContact O-N 3.44Å; L42-F44 HydrophobicContact CD2-CZ 4.5Å; L42-F44 PolarHBondContact O-N 2.92Å; L42-F44 VanDerWaalsContact O-N 3.09Å; L42-L45 HydrophobicContact CB-CD1 4.13Å; L42-L45 HydrophobicContact CD2-CD1 4.11Å; L42-L45 WeakPolarHBondContact O-CB 3.45Å; L42-L45 PolarHBondContact O-N 3.23Å; L42-L201 HydrophobicContact CD2-CB 4.42Å; L42-L201 HydrophobicContact CD2-CD1 3.98Å
43S72Confident63.8Low38 Ų3855.5 Ų55.527%0.26630%0.298SS..THydrogen-bonded Turntrans-69.5-6.4-175.278.60000114.4R18 D41 L45 Y46R18-S43 WeakPolarHBondContact CD-O 3.3Å; R18-S43 WeakPolarHBondContact CG-O 3.31Å; D41-S43 VanDerWaalsContact CG-OG 3.32Å; D41-S43 WeakPolarHBondContact OD1-CA 3.05Å; D41-S43 WeakPolarHBondContact OD1-CB 3.23Å; D41-S43 PolarHBondContact OD1-N 3.08Å; D41-S43 PolarHBondContact OD1-OG 3.07Å; D41-S43 PolarHBondContact OD2-OG 3.33Å; D41-S43 VanDerWaalsContact OD2-OG 3.05Å; S43-L45 VanDerWaalsContact C-N 3.35Å; S43-Y46 PolarHBondContact O-OH 3.44Å
44F78.2Confident65.3Low12 Ų1251.8 Ų51.85%0.05328%0.281CS..THydrogen-bonded Turntrans-84.3-5.1169.263.3-99.2000113.6D41 L42 Y46 S61 I62 L63 N198 L201D41-F44 WeakPolarHBondContact O-CE1 3.04Å; L42-F44 HydrophobicContact CD2-CZ 4.5Å; L42-F44 PolarHBondContact O-N 2.92Å; L42-F44 VanDerWaalsContact O-N 3.09Å; F44-Y46 WeakPolarHBondContact O-CD2 3.39Å; F44-Y46 WeakPolarHBondContact O-CE2 3.33Å; F44-S61 CarbonylContact O-C 3.6Å; F44-S61 WeakPolarHBondContact O-CA 3.47Å; F44-S61 WeakPolarHBondContact O-CB 3.05Å; F44-I62 PolarHBondContact O-N 3.06Å; F44-L63 HydrophobicContact CB-CD2 3.76Å; F44-L63 HydrophobicContact CD1-CD2 4.4Å; F44-L63 HydrophobicContact CD2-CD2 3.89Å; F44-L63 HydrophobicContact CD2-CG 4.49Å; F44-L63 HydrophobicContact CG-CD2 3.76Å; F44-N198 HydrophobicContact CD1-CB 4.02Å; F44-N198 HydrophobicContact CD2-CB 4.47Å; F44-N198 HydrophobicContact CE1-CB 3.56Å; F44-N198 WeakPolarHBondContact CE1-OD1 3.04Å; F44-N198 HydrophobicContact CE2-CB 4.09Å; F44-N198 VanDerWaalsContact CE2-O 3.26Å; F44-N198 WeakPolarHBondContact CE2-O 3.07Å; F44-N198 HydrophobicContact CG-CB 4.46Å; F44-N198 HydrophobicContact CZ-CB 3.63Å; F44-N198 WeakPolarHBondContact CZ-O 3.39Å; F44-L201 HydrophobicContact CE2-CB 4.39Å; F44-L201 HydrophobicContact CZ-CB 3.82Å; F44-L201 HydrophobicContact CZ-CD1 4.3Å
45L81.3Confident66.7Low0 Ų044.2 Ų44.20%027%0.267CS..EExtended strand (participates in β ladder)trans-88.3138.8176.4-60.9-179.2000111.2R18 D19 F23 L42 S43 N205R18-L45 VanDerWaalsContact CA-O 3.32Å; R18-L45 WeakPolarHBondContact CA-O 3.5Å; D19-L45 PolarHBondContact N-O 3.23Å; D19-L45 WeakPolarHBondContact O-CB 3.45Å; F23-L45 HydrophobicContact CD2-CD1 3.95Å; F23-L45 HydrophobicContact CE2-CD1 3.39Å; F23-L45 HydrophobicContact CZ-CD1 4.21Å; L42-L45 HydrophobicContact CB-CD1 4.13Å; L42-L45 HydrophobicContact CD2-CD1 4.11Å; L42-L45 WeakPolarHBondContact O-CB 3.45Å; L42-L45 PolarHBondContact O-N 3.23Å; S43-L45 VanDerWaalsContact C-N 3.35Å; L45-N205 HydrophobicContact CD1-CB 3.97Å; L45-N205 HydrophobicContact CD2-CB 3.72Å; L45-N205 HydrophobicContact CG-CB 4.48Å
46Y83.2Confident68.7Low29 Ų2933.9 Ų33.911%0.11423%0.227CC..EExtended strand (participates in β ladder)trans-139.8149.2-174.6-68.5-98.4000112.5L16 K17 R18 S43 F44 Y59 G60 I62L16-Y46 HydrophobicContact CB-CD1 3.77Å; L16-Y46 HydrophobicContact CB-CG 4.23Å; K17-Y46 VanDerWaalsContact C-CD1 3.4Å; K17-Y46 WeakPolarHBondContact O-CA 3.34Å; K17-Y46 WeakPolarHBondContact O-CB 3.33Å; K17-Y46 WeakPolarHBondContact O-CD1 3.27Å; R18-Y46 HydrophobicContact CB-CE1 4.46Å; R18-Y46 HydrophobicContact CG-CD1 4.08Å; R18-Y46 HydrophobicContact CG-CE1 3.45Å; R18-Y46 VanDerWaalsContact CG-CE1 3.45Å; R18-Y46 HydrophobicContact CG-CE2 4.28Å; S43-Y46 PolarHBondContact O-OH 3.44Å; F44-Y46 WeakPolarHBondContact O-CD2 3.39Å; F44-Y46 WeakPolarHBondContact O-CE2 3.33Å; Y46-Y59 CarbonylContact O-C 3.5Å; Y46-Y59 WeakPolarHBondContact O-CA 3.02Å; Y46-G60 PolarHBondContact N-O 2.92Å; Y46-G60 PolarHBondContact O-N 3.49Å; Y46-I62 HydrophobicContact CD1-CD1 4.13Å; Y46-I62 HydrophobicContact CD2-CB 4.01Å; Y46-I62 HydrophobicContact CD2-CD1 3.78Å; Y46-I62 HydrophobicContact CD2-CG1 3.61Å; Y46-I62 HydrophobicContact CE1-CD1 4.1Å; Y46-I62 HydrophobicContact CE2-CB 3.79Å; Y46-I62 HydrophobicContact CE2-CD1 3.76Å; Y46-I62 HydrophobicContact CE2-CG1 3.8Å; Y46-I62 HydrophobicContact CG-CD1 4.01Å; Y46-I62 HydrophobicContact CG-CG1 4.19Å
47E84.2Confident70.9Confident13 Ų1334.9 Ų34.96%0.06122%0.215CC..EExtended strand (participates in β ladder)trans-131.9170.5162.186.2-173.3153.800110.6L16 K17 D19 Y57 V58 K209 L437L16-E47 CarbonylContact C-O 3.57Å; L16-E47 WeakPolarHBondContact CA-O 3.24Å; K17-E47 HydrophobicContact CD-CG 4.47Å; K17-E47 VanDerWaalsContact CE-CG 3.4Å; K17-E47 WeakPolarHBondContact CE-OE1 3.22Å; K17-E47 HydrophobicContact CG-CG 4.18Å; K17-E47 PolarHBondContact N-O 3.01Å; K17-E47 IonicContact NZ-OE1 3.53Å; K17-E47 PolarHBondContact NZ-OE1 2.86Å; K17-E47 PolarHBondContact O-N 3.24Å; D19-E47 HydrophobicContact CB-CB 3.82Å; D19-E47 HydrophobicContact CB-CG 3.62Å; D19-E47 VanDerWaalsContact CG-CD 3.44Å; E47-Y57 HydrophobicContact CB-CE2 4.48Å; E47-Y57 PolarHBondContact OE2-OH 3.47Å; E47-V58 CarbonylContact C-O 3.42Å; E47-V58 WeakPolarHBondContact CA-O 2.99Å; E47-V58 WeakPolarHBondContact CB-O 3.33Å; E47-K209 IonicContact OE2-NZ 3.04Å; E47-K209 PolarHBondContact OE2-NZ 3.05Å; E47-L437 HydrophobicContact CG-CD2 4.32Å
48G81.3Confident72.8Confident3 Ų332.2 Ų32.23%0.03119%0.192CC..EExtended strand (participates in β ladder)trans160.5-140.2170.300000112.5R15 V58R15-G48 WeakPolarHBondContact O-CA 3.33Å; G48-V58 PolarHBondContact N-O 3.38Å; G48-V58 PolarHBondContact O-N 3.25Å
49H77.6Confident74.8Confident16 Ų1628.9 Ų28.97%0.07417%0.169CC..EExtended strand (participates in β ladder)trans-138.3158.3-177.754.6-90.3000111R15 E51 S56R15-H49 VanDerWaalsContact CD-NE2 3.32Å; R15-H49 WeakPolarHBondContact CD-NE2 3.33Å; R15-H49 PolarHBondContact N-O 3.13Å; R15-H49 PolarHBondContact O-N 3.18Å; H49-E51 PolarHBondContact O-N 3Å; H49-S56 VanDerWaalsContact CB-O 3.32Å; H49-S56 WeakPolarHBondContact CB-O 3.3Å
50V78.1Confident76.4Confident6 Ų623.8 Ų23.84%0.03613%0.134CC..EExtended strand (participates in β ladder)trans-61.2132.1164.7-178.50000107.5L12 L14 G52 D53 S56 V58 V71L12-V50 HydrophobicContact CB-CG1 4.44Å; L12-V50 HydrophobicContact CD1-CG1 4.5Å; L12-V50 HydrophobicContact CD1-CG2 4.06Å; L12-V50 HydrophobicContact CD2-CG1 4.15Å; L14-V50 HydrophobicContact CD2-CG2 4.02Å; V50-G52 PolarHBondContact O-N 3.44Å; V50-D53 HydrophobicContact CB-CB 4.14Å; V50-D53 PolarHBondContact O-N 3Å; V50-S56 WeakPolarHBondContact CB-OG 3.37Å; V50-S56 WeakPolarHBondContact CG2-OG 3.4Å; V50-S56 PolarHBondContact N-OG 2.71Å; V50-V58 HydrophobicContact CG2-CG2 4.1Å; V50-V71 HydrophobicContact CG2-CG1 3.36Å
51E74.6Confident77.4Confident22 Ų2222.8 Ų22.810%0.10313%0.127CC..THydrogen-bonded Turntrans-59.3118.2176.2125.8157-74.900108.3R13 R15 H49 V486R13-E51 HydrophobicContact CB-CB 4.01Å; R13-E51 HydrophobicContact CB-CG 3.76Å; R13-E51 WeakPolarHBondContact CB-OE2 3.47Å; R13-E51 WeakPolarHBondContact CD-OE2 3.16Å; R13-E51 IonicContact NH1-OE2 3.7Å; R13-E51 PolarHBondContact O-N 3.2Å; R15-E51 HydrophobicContact CG-CB 3.99Å; R15-E51 IonicContact NE-OE1 2.95Å; H49-E51 PolarHBondContact O-N 3Å; E51-V486 HydrophobicContact CB-CG1 3.55Å; E51-V486 HydrophobicContact CG-CB 4.2Å; E51-V486 HydrophobicContact CG-CG1 3.5Å; E51-V486 HydrophobicContact CG-CG2 4.49Å; E51-V486 WeakPolarHBondContact OE1-CG1 3.23Å
52G71.1Confident78.2Confident0 Ų019.8 Ų19.80%011%0.111CC..THydrogen-bonded Turntrans93.23.4-171.900000116.3V50 V486 R505 C523V50-G52 PolarHBondContact O-N 3.44Å; G52-V486 VanDerWaalsContact CA-CG2 3.49Å; G52-R505 VanDerWaalsContact O-CZ 3.31Å; G52-R505 PolarHBondContact O-NE 3.09Å; G52-R505 VanDerWaalsContact O-NE 3.13Å; G52-R505 PolarHBondContact O-NH2 3.06Å; G52-C523 CarbonylContact O-C 3.55Å; G52-C523 WeakPolarHBondContact O-CA 3.14Å; G52-C523 WeakPolarHBondContact O-CB 3.22Å; G52-C523 PolarHBondContact O-N 3.25Å
53D68.9Low77.7Confident3 Ų319.6 Ų19.62%0.01611%0.11CC..EExtended strand (participates in β ladder)trans-135.878171.1-162.1-12.9000110.9V50 S55 S56 R505V50-D53 HydrophobicContact CB-CB 4.14Å; V50-D53 PolarHBondContact O-N 3Å; D53-S55 PolarHBondContact O-N 3.26Å; D53-S55 VanDerWaalsContact O-N 3.15Å; D53-S55 PolarHBondContact OD1-N 3.32Å; D53-S55 PolarHBondContact OD1-OG 2.91Å; D53-S56 WeakPolarHBondContact CB-OG 3.4Å; D53-S56 WeakPolarHBondContact O-CA 3.32Å; D53-S56 VanDerWaalsContact O-CB 3.25Å; D53-S56 WeakPolarHBondContact O-CB 3.45Å; D53-S56 PolarHBondContact O-N 3.05Å; D53-S56 PolarHBondContact O-OG 3.3Å; D53-S56 PolarHBondContact OD1-N 2.77Å; D53-S56 VanDerWaalsContact OD1-N 3.1Å; D53-R505 VanDerWaalsContact CB-CZ 3.42Å; D53-R505 VanDerWaalsContact CG-CZ 3.49Å; D53-R505 VanDerWaalsContact CG-NH1 3.33Å; D53-R505 IonicContact OD1-NH2 3.68Å; D53-R505 PolarHBondContact OD1-NH2 3.28Å; D53-R505 IonicContact OD2-CZ 2.81Å; D53-R505 IonicContact OD2-NH1 3.88Å; D53-R505 PolarHBondContact OD2-NH1 2.82Å; D53-R505 IonicContact OD2-NH2 3.86Å; D53-R505 PolarHBondContact OD2-NH2 2.72Å
54P71Confident77.5Confident56 Ų5623 Ų2336%0.36413%0.125SC..EExtended strand (participates in β ladder)trans-64.1-13.7175.6-26.139.5000114.1E484P54-E484 WeakPolarHBondContact CG-O 3.41Å
55S64.7Low77.1Confident93 Ų9324.4 Ų24.465%0.6514%0.142SC*.EExtended strand (participates in β ladder)trans-80.6-14166.333.10000113.8D53D53-S55 PolarHBondContact O-N 3.26Å; D53-S55 VanDerWaalsContact O-N 3.15Å; D53-S55 PolarHBondContact OD1-N 3.32Å; D53-S55 PolarHBondContact OD1-OG 2.91Å
56S74.2Confident76.6Confident5 Ų527.3 Ų27.34%0.03516%0.16CC..EExtended strand (participates in β ladder)trans-78.3149168.875.80000111.1H49 V50 D53 H72H49-S56 VanDerWaalsContact CB-O 3.32Å; H49-S56 WeakPolarHBondContact CB-O 3.3Å; V50-S56 WeakPolarHBondContact CB-OG 3.37Å; V50-S56 WeakPolarHBondContact CG2-OG 3.4Å; V50-S56 PolarHBondContact N-OG 2.71Å; D53-S56 WeakPolarHBondContact CB-OG 3.4Å; D53-S56 WeakPolarHBondContact O-CA 3.32Å; D53-S56 VanDerWaalsContact O-CB 3.25Å; D53-S56 WeakPolarHBondContact O-CB 3.45Å; D53-S56 PolarHBondContact O-N 3.05Å; D53-S56 PolarHBondContact O-OG 3.3Å; D53-S56 PolarHBondContact OD1-N 2.77Å; D53-S56 VanDerWaalsContact OD1-N 3.1Å; S56-H72 CarbonylContact C-O 3.53Å; S56-H72 WeakPolarHBondContact CA-O 3.45Å; S56-H72 WeakPolarHBondContact CB-O 3.14Å
57Y79.7Confident76.5Confident74 Ų7426.6 Ų26.629%0.2916%0.157SC..EExtended strand (participates in β ladder)trans-125.3134.8176.7176-119.6000110.1E47 Y59 H72 K209E47-Y57 HydrophobicContact CB-CE2 4.48Å; E47-Y57 PolarHBondContact OE2-OH 3.47Å; Y57-Y59 HydrophobicContact CD1-CD1 4.08Å; Y57-Y59 HydrophobicContact CD1-CE1 4.46Å; Y57-Y59 AromaticContact CE1-CD1 3.47Å; Y57-Y59 HydrophobicContact CE1-CD1 3.47Å; Y57-Y59 VanDerWaalsContact CE1-CD1 3.47Å; Y57-Y59 AromaticContact CE1-CE1 3.97Å; Y57-Y59 HydrophobicContact CE1-CE1 3.97Å; Y57-Y59 AromaticContact CZ-CD1 3.97Å; Y57-H72 PolarHBondContact N-O 3.19Å; Y57-H72 WeakPolarHBondContact O-CB 3.3Å; Y57-H72 PolarHBondContact O-CD2 3.36Å; Y57-H72 PolarHBondContact O-N 2.64Å; Y57-K209 WeakPolarHBondContact OH-CD 3.27Å; Y57-K209 PolarHBondContact OH-NZ 2.96Å
58V85.5Confident76.1Confident0 Ų027.1 Ų27.10%016%0.161CC..EExtended strand (participates in β ladder)trans-132.9134.8-172.5-178.20000108.8L14 L16 E47 G48 V50 F67 H70 V71L14-V58 HydrophobicContact CD1-CG1 4.27Å; L14-V58 HydrophobicContact CD2-CG1 4.41Å; L14-V58 HydrophobicContact CD2-CG2 4.28Å; L16-V58 HydrophobicContact CD2-CB 4.36Å; L16-V58 HydrophobicContact CD2-CG1 3.74Å; E47-V58 CarbonylContact C-O 3.42Å; E47-V58 WeakPolarHBondContact CA-O 2.99Å; E47-V58 WeakPolarHBondContact CB-O 3.33Å; G48-V58 PolarHBondContact N-O 3.38Å; G48-V58 PolarHBondContact O-N 3.25Å; V50-V58 HydrophobicContact CG2-CG2 4.1Å; V58-F67 HydrophobicContact CG1-CE1 4.22Å; V58-F67 HydrophobicContact CG1-CE2 4.3Å; V58-F67 HydrophobicContact CG1-CZ 3.58Å; V58-H70 VanDerWaalsContact CA-O 3.31Å; V58-H70 WeakPolarHBondContact CA-O 3.03Å; V58-H70 WeakPolarHBondContact CG1-O 3.22Å; V58-V71 HydrophobicContact CB-CG2 4.44Å; V58-V71 HydrophobicContact CG1-CG2 3.86Å; V58-V71 HydrophobicContact CG2-CB 4.24Å; V58-V71 HydrophobicContact CG2-CG1 4.05Å; V58-V71 HydrophobicContact CG2-CG2 3.88Å
59Y88.2Confident75.9Confident1 Ų127 Ų270%0.00416%0.16CC..EExtended strand (participates in β ladder)trans-145148.4170.362.1-95.2000111.2Y46 Y57 G69 H70 H72 N206 K209 A210Y46-Y59 CarbonylContact O-C 3.5Å; Y46-Y59 WeakPolarHBondContact O-CA 3.02Å; Y57-Y59 HydrophobicContact CD1-CD1 4.08Å; Y57-Y59 HydrophobicContact CD1-CE1 4.46Å; Y57-Y59 AromaticContact CE1-CD1 3.47Å; Y57-Y59 HydrophobicContact CE1-CD1 3.47Å; Y57-Y59 VanDerWaalsContact CE1-CD1 3.47Å; Y57-Y59 AromaticContact CE1-CE1 3.97Å; Y57-Y59 HydrophobicContact CE1-CE1 3.97Å; Y57-Y59 AromaticContact CZ-CD1 3.97Å; Y59-G69 CarbonylContact O-C 3.54Å; Y59-G69 WeakPolarHBondContact O-CA 3.42Å; Y59-H70 HydrophobicContact CE1-CB 4.03Å; Y59-H70 HydrophobicContact CE2-CB 3.96Å; Y59-H70 AromaticContact CE2-CD2 3.57Å; Y59-H70 AromaticContact CE2-CG 3.96Å; Y59-H70 AromaticContact CZ-CD2 3.92Å; Y59-H70 AromaticContact CZ-CG 3.86Å; Y59-H70 PolarHBondContact N-O 3.16Å; Y59-H70 VanDerWaalsContact N-O 3.08Å; Y59-H70 PolarHBondContact O-N 2.94Å; Y59-H72 AromaticContact CE1-CD2 3.87Å; Y59-H72 AromaticContact CE1-NE2 3.26Å; Y59-H72 VanDerWaalsContact CE1-NE2 3.26Å; Y59-H72 WeakPolarHBondContact CE1-NE2 3.43Å; Y59-H72 AromaticContact CZ-NE2 3.83Å; Y59-N206 HydrophobicContact CD2-CB 4.25Å; Y59-N206 HydrophobicContact CE2-CB 3.97Å; Y59-N206 WeakPolarHBondContact CE2-O 3.25Å; Y59-K209 HydrophobicContact CD1-CB 3.89Å; Y59-K209 HydrophobicContact CD2-CB 3.58Å; Y59-K209 HydrophobicContact CD2-CG 4.07Å; Y59-K209 HydrophobicContact CE1-CB 4.01Å; Y59-K209 HydrophobicContact CE2-CB 3.76Å; Y59-K209 HydrophobicContact CG-CB 3.66Å; Y59-K209 HydrophobicContact CG-CG 4Å; Y59-A210 WeakPolarHBondContact OH-CB 3.21Å
60G85.5Confident75.9Confident0 Ų026.6 Ų26.60%016%0.158CC..EExtended strand (participates in β ladder)trans175.5-159.3-17800000113.4Y46 D68 N206Y46-G60 PolarHBondContact N-O 2.92Å; Y46-G60 PolarHBondContact O-N 3.49Å; G60-D68 CarbonylContact C-O 3.51Å; G60-D68 WeakPolarHBondContact CA-O 3.14Å; G60-N206 WeakPolarHBondContact CA-OD1 3.16Å
61S83.3Confident75.8Confident0 Ų026.3 Ų26.30%016%0.156CC..EExtended strand (participates in β ladder)trans-124.5161.5166.359.10000111.8F44 F67 D68 S202F44-S61 CarbonylContact O-C 3.6Å; F44-S61 WeakPolarHBondContact O-CA 3.47Å; F44-S61 WeakPolarHBondContact O-CB 3.05Å; S61-F67 CarbonylContact O-C 3.56Å; S61-F67 VanDerWaalsContact O-CA 3.24Å; S61-F67 WeakPolarHBondContact O-CA 3.1Å; S61-F67 WeakPolarHBondContact O-CD2 3.43Å; S61-D68 PolarHBondContact N-O 3.49Å; S61-D68 PolarHBondContact O-N 3.47Å; S61-S202 WeakPolarHBondContact CB-OG 3.37Å; S61-S202 WeakPolarHBondContact OG-CB 3.2Å; S61-S202 PolarHBondContact OG-OG 3.12Å
62I81.9Confident75.7Confident29 Ų2927 Ų2715%0.14916%0.16CC..EExtended strand (participates in β ladder)trans-117.7110.5165.5-57.6176.9000108L16 F44 Y46 V66 F67L16-I62 HydrophobicContact CD1-CD1 3.83Å; L16-I62 HydrophobicContact CD1-CG1 4.3Å; F44-I62 PolarHBondContact O-N 3.06Å; Y46-I62 HydrophobicContact CD1-CD1 4.13Å; Y46-I62 HydrophobicContact CD2-CB 4.01Å; Y46-I62 HydrophobicContact CD2-CD1 3.78Å; Y46-I62 HydrophobicContact CD2-CG1 3.61Å; Y46-I62 HydrophobicContact CE1-CD1 4.1Å; Y46-I62 HydrophobicContact CE2-CB 3.79Å; Y46-I62 HydrophobicContact CE2-CD1 3.76Å; Y46-I62 HydrophobicContact CE2-CG1 3.8Å; Y46-I62 HydrophobicContact CG-CD1 4.01Å; Y46-I62 HydrophobicContact CG-CG1 4.19Å; I62-V66 WeakPolarHBondContact CA-O 3.2Å; I62-F67 HydrophobicContact CG1-CB 4.43Å; I62-F67 HydrophobicContact CG1-CD2 4.06Å
63L68Low75.5Confident12 Ų1228.2 Ų28.26%0.06317%0.167CC..EExtended strand (participates in β ladder)trans-123.1129.6179.5-65.1174.5000109.6F44 G65 V66 N198 E199F44-L63 HydrophobicContact CB-CD2 3.76Å; F44-L63 HydrophobicContact CD1-CD2 4.4Å; F44-L63 HydrophobicContact CD2-CD2 3.89Å; F44-L63 HydrophobicContact CD2-CG 4.49Å; F44-L63 HydrophobicContact CG-CD2 3.76Å; L63-G65 PolarHBondContact O-N 3.23Å; L63-V66 PolarHBondContact N-O 2.85Å; L63-V66 WeakPolarHBondContact O-CA 3.16Å; L63-V66 WeakPolarHBondContact O-CB 3.36Å; L63-V66 PolarHBondContact O-N 3.21Å; L63-N198 HydrophobicContact CD1-CB 4.42Å; L63-N198 HydrophobicContact CD2-CB 3.88Å; L63-E199 HydrophobicContact CD1-CB 4.46Å; L63-E199 VanDerWaalsContact CD1-CD 3.43Å; L63-E199 HydrophobicContact CD1-CG 3.84Å; L63-E199 WeakPolarHBondContact CD1-OE2 3.4Å
64D67.9Low74.8Confident110 Ų11030.5 Ų30.559%0.58819%0.191SC*.THydrogen-bonded Turntrans52.727.7-166.1-32-57.2000114.5V66 R195D64-V66 VanDerWaalsContact C-N 3.27Å; D64-V66 PolarHBondContact O-N 3.18Å; D64-R195 VanDerWaalsContact CG-NH1 3.34Å; D64-R195 IonicContact OD1-CZ 3.15Å; D64-R195 IonicContact OD1-NH1 2.64Å; D64-R195 PolarHBondContact OD1-NH1 3.06Å; D64-R195 IonicContact OD2-CZ 2.91Å; D64-R195 IonicContact OD2-NH1 3.94Å; D64-R195 PolarHBondContact OD2-NH1 3.37Å; D64-R195 IonicContact OD2-NH2 2.95Å; D64-R195 PolarHBondContact OD2-NH2 3.01Å
65G68.8Low73.8Confident40 Ų4030.9 Ų30.941%0.41219%0.19SC..THydrogen-bonded Turntrans7022.9-170.600000113.5F5 L63F5-G65 WeakPolarHBondContact CE1-O 3.07Å; F5-G65 WeakPolarHBondContact CZ-O 3.35Å; L63-G65 PolarHBondContact O-N 3.23Å
66V70.9Confident73Confident61 Ų6132.1 Ų32.137%0.3719%0.19SC..EExtended strand (participates in β ladder)trans-111.9121.2171.9-176.80000110.9F5 I62 L63 D64 K83F5-V66 VanDerWaalsContact CE1-CA 3.44Å; F5-V66 HydrophobicContact CE1-CB 4.4Å; F5-V66 HydrophobicContact CE1-CG1 4.49Å; I62-V66 WeakPolarHBondContact CA-O 3.2Å; L63-V66 PolarHBondContact N-O 2.85Å; L63-V66 WeakPolarHBondContact O-CA 3.16Å; L63-V66 WeakPolarHBondContact O-CB 3.36Å; L63-V66 PolarHBondContact O-N 3.21Å; D64-V66 VanDerWaalsContact C-N 3.27Å; D64-V66 PolarHBondContact O-N 3.18Å; V66-K83 HydrophobicContact CG1-CG 4.31Å
67F80.5Confident71.6Confident14 Ų1432.3 Ų32.36%0.06119%0.19CC..EExtended strand (participates in β ladder)trans-74.5140.1173.8-178.3-100.2000112.1F5 L14 L16 V58 S61 I62F5-F67 HydrophobicContact CD2-CB 3.54Å; F5-F67 HydrophobicContact CE2-CB 3.31Å; F5-F67 HydrophobicContact CG-CB 4.27Å; F5-F67 HydrophobicContact CZ-CB 3.93Å; L14-F67 HydrophobicContact CD1-CD1 3.7Å; L14-F67 HydrophobicContact CD1-CD2 4.45Å; L14-F67 HydrophobicContact CD1-CE1 3.77Å; L14-F67 HydrophobicContact CD1-CG 4.06Å; L14-F67 HydrophobicContact CD1-CZ 4.19Å; L16-F67 HydrophobicContact CD1-CD2 3.53Å; L16-F67 HydrophobicContact CD1-CE2 3.76Å; L16-F67 HydrophobicContact CD1-CG 4.33Å; L16-F67 HydrophobicContact CD2-CE2 4.09Å; V58-F67 HydrophobicContact CG1-CE1 4.22Å; V58-F67 HydrophobicContact CG1-CE2 4.3Å; V58-F67 HydrophobicContact CG1-CZ 3.58Å; S61-F67 CarbonylContact O-C 3.56Å; S61-F67 VanDerWaalsContact O-CA 3.24Å; S61-F67 WeakPolarHBondContact O-CA 3.1Å; S61-F67 WeakPolarHBondContact O-CD2 3.43Å; I62-F67 HydrophobicContact CG1-CB 4.43Å; I62-F67 HydrophobicContact CG1-CD2 4.06Å
68D76.5Confident70.3Confident25 Ų2531.9 Ų31.913%0.13419%0.193CC..EExtended strand (participates in β ladder)trans-144.6114.1178.4-164.817.1000109G60 S61 S82 K83G60-D68 CarbonylContact C-O 3.51Å; G60-D68 WeakPolarHBondContact CA-O 3.14Å; S61-D68 PolarHBondContact N-O 3.49Å; S61-D68 PolarHBondContact O-N 3.47Å; D68-S82 WeakPolarHBondContact OD1-CA 3.3Å; D68-K83 HydrophobicContact CB-CD 4.19Å; D68-K83 HydrophobicContact CB-CG 3.89Å; D68-K83 VanDerWaalsContact CB-NZ 3.34Å; D68-K83 PolarHBondContact OD1-N 3Å; D68-K83 WeakPolarHBondContact OD2-CD 3.26Å; D68-K83 WeakPolarHBondContact OD2-CE 3.47Å; D68-K83 WeakPolarHBondContact OD2-CG 3.1Å; D68-K83 IonicContact OD2-NZ 2.89Å; D68-K83 PolarHBondContact OD2-NZ 3.44Å
69G77.8Confident68.6Low1 Ų133 Ų331%0.0120%0.198CC..EExtended strand (participates in β ladder)trans174.1-160.4-164.400000115.1Y59 Y81Y59-G69 CarbonylContact O-C 3.54Å; Y59-G69 WeakPolarHBondContact O-CA 3.42Å; G69-Y81 PolarHBondContact N-O 2.03Å; G69-Y81 CarbonylContact O-C 3.51Å; G69-Y81 VanDerWaalsContact O-C 3.28Å; G69-Y81 VanDerWaalsContact O-CA 3.24Å; G69-Y81 WeakPolarHBondContact O-CA 3.43Å; G69-Y81 VanDerWaalsContact O-CB 3.31Å; G69-Y81 WeakPolarHBondContact O-CB 3.49Å; G69-Y81 PolarHBondContact O-N 2.83Å
70H77.8Confident66.6Low7 Ų734.9 Ų34.93%0.03221%0.209CC..EExtended strand (participates in β ladder)trans-125.2143.5-178-65.5-95.8000110.2V58 Y59 D80 Q345V58-H70 VanDerWaalsContact CA-O 3.31Å; V58-H70 WeakPolarHBondContact CA-O 3.03Å; V58-H70 WeakPolarHBondContact CG1-O 3.22Å; Y59-H70 HydrophobicContact CE1-CB 4.03Å; Y59-H70 HydrophobicContact CE2-CB 3.96Å; Y59-H70 AromaticContact CE2-CD2 3.57Å; Y59-H70 AromaticContact CE2-CG 3.96Å; Y59-H70 AromaticContact CZ-CD2 3.92Å; Y59-H70 AromaticContact CZ-CG 3.86Å; Y59-H70 PolarHBondContact N-O 3.16Å; Y59-H70 VanDerWaalsContact N-O 3.08Å; Y59-H70 PolarHBondContact O-N 2.94Å; H70-D80 IonicContact CE1-OD1 3.29Å; H70-D80 IonicContact CE1-OD2 2.59Å; H70-Q345 PolarHBondContact CD2-NE2 2.98Å; H70-Q345 PolarHBondContact CE1-NE2 3.05Å; H70-Q345 PolarHBondContact CE1-OE1 3.46Å; H70-Q345 VanDerWaalsContact CE1-OE1 3.32Å; H70-Q345 PolarHBondContact NE2-NE2 3.4Å
71V75.6Confident64.9Low0 Ų036.4 Ų36.40%022%0.215CC..EExtended strand (participates in β ladder)trans-126.5113.5173.8172.20000107.5L12 L14 V50 V58 T73 I79 Y81L12-V71 HydrophobicContact CD1-CG1 3.83Å; L14-V71 HydrophobicContact CD2-CG2 4.01Å; V50-V71 HydrophobicContact CG2-CG1 3.36Å; V58-V71 HydrophobicContact CB-CG2 4.44Å; V58-V71 HydrophobicContact CG1-CG2 3.86Å; V58-V71 HydrophobicContact CG2-CB 4.24Å; V58-V71 HydrophobicContact CG2-CG1 4.05Å; V58-V71 HydrophobicContact CG2-CG2 3.88Å; V71-T73 HydrophobicContact CG1-CG2 4.03Å; V71-I79 HydrophobicContact CB-CB 4.37Å; V71-I79 PolarHBondContact N-O 2.91Å; V71-I79 PolarHBondContact O-N 3.34Å; V71-Y81 HydrophobicContact CB-CD2 3.79Å; V71-Y81 HydrophobicContact CB-CE2 3.72Å; V71-Y81 HydrophobicContact CG1-CE2 4.42Å; V71-Y81 HydrophobicContact CG2-CD2 3.42Å; V71-Y81 VanDerWaalsContact CG2-CD2 3.42Å; V71-Y81 HydrophobicContact CG2-CE2 3.55Å; V71-Y81 HydrophobicContact CG2-CG 4.48Å
72H72.1Confident63Low37 Ų3738.4 Ų38.417%0.17123%0.229CC..EExtended strand (participates in β ladder)trans-97.7112.1174-56.6-90.1000107.5S56 Y57 Y59 D78S56-H72 CarbonylContact C-O 3.53Å; S56-H72 WeakPolarHBondContact CA-O 3.45Å; S56-H72 WeakPolarHBondContact CB-O 3.14Å; Y57-H72 PolarHBondContact N-O 3.19Å; Y57-H72 WeakPolarHBondContact O-CB 3.3Å; Y57-H72 PolarHBondContact O-CD2 3.36Å; Y57-H72 PolarHBondContact O-N 2.64Å; Y59-H72 AromaticContact CE1-CD2 3.87Å; Y59-H72 AromaticContact CE1-NE2 3.26Å; Y59-H72 VanDerWaalsContact CE1-NE2 3.26Å; Y59-H72 WeakPolarHBondContact CE1-NE2 3.43Å; Y59-H72 AromaticContact CZ-NE2 3.83Å; H72-D78 IonicContact CE1-OD1 3.25Å; H72-D78 PolarHBondContact CE1-OD1 3.21Å; H72-D78 IonicContact CG-OD1 3.22Å; H72-D78 IonicContact ND1-OD1 3.73Å; H72-D78 PolarHBondContact ND1-OD1 3.26Å
73T66.8Low61.1Low24 Ų2439.6 Ų39.615%0.14723%0.233CC..  trans-92.5159.8173.773.50000111V71 D75 D76 D77 I79V71-T73 HydrophobicContact CG1-CG2 4.03Å; T73-D75 PolarHBondContact O-N 2.85Å; T73-D76 PolarHBondContact O-N 2.99Å; T73-D77 PolarHBondContact N-O 2.03Å; T73-D77 VanDerWaalsContact N-O 3.08Å; T73-D77 WeakPolarHBondContact OG1-CB 3.32Å; T73-I79 HydrophobicContact CG2-CD1 4.25Å
74G53.3Low59.3Low52 Ų5243.6 Ų43.654%0.53625%0.253SS..THydrogen-bonded Turntrans-61.7-11-175.800000115.9
75D50.4Low57.5Low63 Ų6343.8 Ų43.834%0.33725%0.246SC..THydrogen-bonded Turntrans-95.520.2-178.6-59.8-58.3000113.7T73 D77T73-D75 PolarHBondContact O-N 2.85Å; D75-D77 VanDerWaalsContact C-N 3.26Å; D75-D77 PolarHBondContact O-N 2.92Å
76D48.7Very low55.5Low120 Ų12046.9 Ų46.964%0.64225%0.252SS*.SBendtrans66.414-177.1-110.3-2.9000114.6T73 D78T73-D76 PolarHBondContact O-N 2.99Å; D76-D78 PolarHBondContact O-N 2.85Å
77D45.4Very low53.4Low9 Ų951.9 Ų51.95%0.04827%0.269CS..  trans-74.298.7164.8-73.939.1000110.2R10 T73 D75 I79 T546R10-D77 IonicContact CZ-OD2 2.69Å; R10-D77 IonicContact NH1-OD2 2.72Å; R10-D77 PolarHBondContact NH1-OD2 3.48Å; R10-D77 IonicContact NH2-OD2 3.21Å; R10-D77 PolarHBondContact NH2-OD2 3.47Å; T73-D77 PolarHBondContact N-O 2.03Å; T73-D77 VanDerWaalsContact N-O 3.08Å; T73-D77 WeakPolarHBondContact OG1-CB 3.32Å; D75-D77 VanDerWaalsContact C-N 3.26Å; D75-D77 PolarHBondContact O-N 2.92Å; D77-I79 HydrophobicContact CB-CD1 4.44Å; D77-I79 HydrophobicContact CB-CG1 3.93Å; D77-I79 PolarHBondContact O-N 3.04Å; D77-T546 WeakPolarHBondContact OD1-CA 3.14Å; D77-T546 WeakPolarHBondContact OD1-CB 3.48Å; D77-T546 WeakPolarHBondContact OD1-CG2 3.05Å; D77-T546 PolarHBondContact OD1-OG1 2.84Å
78D51Low50.7Low65 Ų6561.7 Ų61.735%0.34831%0.305SS..EExtended strand (participates in β ladder)trans-75.796.7156.4-72.4-9.4000109.5H72 D76 K342H72-D78 IonicContact CE1-OD1 3.25Å; H72-D78 PolarHBondContact CE1-OD1 3.21Å; H72-D78 IonicContact CG-OD1 3.22Å; H72-D78 IonicContact ND1-OD1 3.73Å; H72-D78 PolarHBondContact ND1-OD1 3.26Å; D76-D78 PolarHBondContact O-N 2.85Å; D78-K342 HydrophobicContact CB-CD 4.35Å; D78-K342 WeakPolarHBondContact OD2-CE 3.07Å; D78-K342 IonicContact OD2-NZ 2.72Å; D78-K342 PolarHBondContact OD2-NZ 3.22Å
79I49.5Very low48.3Very low22 Ų2268 Ų6811%0.11334%0.339CS..EExtended strand (participates in β ladder)trans-89.4107.6174.5-44.1173.2000109.2R10 L12 V71 T73 D77 Y81R10-I79 VanDerWaalsContact NH1-CD1 3.3Å; L12-I79 HydrophobicContact CD1-CD1 4.15Å; V71-I79 HydrophobicContact CB-CB 4.37Å; V71-I79 PolarHBondContact N-O 2.91Å; V71-I79 PolarHBondContact O-N 3.34Å; T73-I79 HydrophobicContact CG2-CD1 4.25Å; D77-I79 HydrophobicContact CB-CD1 4.44Å; D77-I79 HydrophobicContact CB-CG1 3.93Å; D77-I79 PolarHBondContact O-N 3.04Å; I79-Y81 HydrophobicContact CB-CD2 4.07Å; I79-Y81 HydrophobicContact CB-CE2 3.66Å; I79-Y81 HydrophobicContact CD1-CE2 4.31Å; I79-Y81 HydrophobicContact CG2-CD2 3.73Å; I79-Y81 HydrophobicContact CG2-CE2 3.25Å; I79-Y81 PolarHBondContact O-N 3.33Å
80D46.8Very low45.9Very low42 Ų4273.2 Ų73.223%0.22537%0.366CS..EExtended strand (participates in β ladder)trans-78.797.9174.8-170.5-33.7000109.8H70 S82 P341 K342H70-D80 IonicContact CE1-OD1 3.29Å; H70-D80 IonicContact CE1-OD2 2.59Å; D80-S82 VanDerWaalsContact C-N 3.26Å; D80-S82 PolarHBondContact O-N 2.93Å; D80-S82 VanDerWaalsContact O-N 3.14Å; D80-S82 PolarHBondContact OD1-N 3.19Å; D80-P341 WeakPolarHBondContact OD2-CB 3.46Å; D80-P341 WeakPolarHBondContact OD2-CD 3.47Å; D80-K342 PolarHBondContact OD2-N 3.1Å; D80-K342 VanDerWaalsContact OD2-N 3.13Å
81Y50.5Low43.5Very low31 Ų3181.1 Ų81.112%0.12241%0.407CS..EExtended strand (participates in β ladder)trans-85.863.8177.3-81.3-83.4000111.1L12 G69 V71 I79L12-Y81 HydrophobicContact CD1-CE2 3.87Å; L12-Y81 WeakPolarHBondContact CD1-OH 3.07Å; L12-Y81 WeakPolarHBondContact CG-OH 3.49Å; G69-Y81 PolarHBondContact N-O 2.03Å; G69-Y81 CarbonylContact O-C 3.51Å; G69-Y81 VanDerWaalsContact O-C 3.28Å; G69-Y81 VanDerWaalsContact O-CA 3.24Å; G69-Y81 WeakPolarHBondContact O-CA 3.43Å; G69-Y81 VanDerWaalsContact O-CB 3.31Å; G69-Y81 WeakPolarHBondContact O-CB 3.49Å; G69-Y81 PolarHBondContact O-N 2.83Å; V71-Y81 HydrophobicContact CB-CD2 3.79Å; V71-Y81 HydrophobicContact CB-CE2 3.72Å; V71-Y81 HydrophobicContact CG1-CE2 4.42Å; V71-Y81 HydrophobicContact CG2-CD2 3.42Å; V71-Y81 VanDerWaalsContact CG2-CD2 3.42Å; V71-Y81 HydrophobicContact CG2-CE2 3.55Å; V71-Y81 HydrophobicContact CG2-CG 4.48Å; I79-Y81 HydrophobicContact CB-CD2 4.07Å; I79-Y81 HydrophobicContact CB-CE2 3.66Å; I79-Y81 HydrophobicContact CD1-CE2 4.31Å; I79-Y81 HydrophobicContact CG2-CD2 3.73Å; I79-Y81 HydrophobicContact CG2-CE2 3.25Å; I79-Y81 PolarHBondContact O-N 3.33Å
82S42.3Very low41.2Very low43 Ų4384.3 Ų84.330%0.30143%0.433SS..  trans-74.1143.4169.459.90000112.2D68 D80 I84D68-S82 WeakPolarHBondContact OD1-CA 3.3Å; D80-S82 VanDerWaalsContact C-N 3.26Å; D80-S82 PolarHBondContact O-N 2.93Å; D80-S82 VanDerWaalsContact O-N 3.14Å; D80-S82 PolarHBondContact OD1-N 3.19Å; S82-I84 VanDerWaalsContact C-N 3.3Å; S82-I84 PolarHBondContact O-N 3.35Å
83K42Very low38.9Very low54 Ų5491.1 Ų91.124%0.23547%0.465CS..  trans-56.482.2170.6-77.5174.7-168110.50113.1V66 D68 R85 E199V66-K83 HydrophobicContact CG1-CG 4.31Å; D68-K83 HydrophobicContact CB-CD 4.19Å; D68-K83 HydrophobicContact CB-CG 3.89Å; D68-K83 VanDerWaalsContact CB-NZ 3.34Å; D68-K83 PolarHBondContact OD1-N 3Å; D68-K83 WeakPolarHBondContact OD2-CD 3.26Å; D68-K83 WeakPolarHBondContact OD2-CE 3.47Å; D68-K83 WeakPolarHBondContact OD2-CG 3.1Å; D68-K83 IonicContact OD2-NZ 2.89Å; D68-K83 PolarHBondContact OD2-NZ 3.44Å; K83-R85 PolarHBondContact O-N 3.19Å; K83-E199 IonicContact NZ-OE1 3.59Å; K83-E199 IonicContact NZ-OE2 2.9Å; K83-E199 PolarHBondContact NZ-OE2 2.9Å
84I30.5Very low37.1Very low95 Ų9594.9 Ų94.949%0.48750%0.498SS..  trans-70.888.3154.7-59.4173.2000106.4V7 T8 S82 I86V7-I84 HydrophobicContact CG1-CB 3.72Å; V7-I84 HydrophobicContact CG1-CG2 3.92Å; T8-I84 HydrophobicContact CG2-CD1 4.42Å; S82-I84 VanDerWaalsContact C-N 3.3Å; S82-I84 PolarHBondContact O-N 3.35Å; I84-I86 VanDerWaalsContact C-N 3.27Å; I84-I86 PolarHBondContact O-N 3.35Å
85R29.5Very low36Very low114 Ų11497.7 Ų97.743%0.4351%0.507SS..  trans-58.997.9161-84.8-170.9-177.71368107.3K83 K87 H187 E188 R195K83-R85 PolarHBondContact O-N 3.19Å; R85-K87 PolarHBondContact O-N 2.86Å; R85-H187 PolarHBondContact NH1-O 2.97Å; R85-E188 PolarHBondContact NH1-O 2.71Å; R85-E188 PolarHBondContact NH2-O 3.45Å; R85-R195 VanDerWaalsContact NH2-NH2 3.14Å
86I27.8Very low35.1Very low105 Ų10599.1 Ų99.154%0.53852%0.522SS..  trans-53.2117.4160.9-61.7177.7000105.3V7 I84 R88V7-I86 HydrophobicContact CG1-CD1 4.04Å; V7-I86 HydrophobicContact CG1-CG1 3.93Å; V7-I86 HydrophobicContact CG2-CD1 3.96Å; V7-I86 HydrophobicContact CG2-CG1 4.17Å; I84-I86 VanDerWaalsContact C-N 3.27Å; I84-I86 PolarHBondContact O-N 3.35Å; I86-R88 PolarHBondContact O-N 3.46Å
87K26Very low34.4Very low167 Ų16799.3 Ų99.373%0.72653%0.531SS*.  trans-66.377.5173.6-71.9-175.7176.4-176.70109.5R85R85-K87 PolarHBondContact O-N 2.86Å
88R25.2Very low34.1Very low220 Ų220100 Ų10083%0.8354%0.54SS*.  trans-66.6130.2150.5-74.8-178167.3143-1.5105.7I86I86-R88 PolarHBondContact O-N 3.46Å
89D26Very low33.9Very low157 Ų157102.5 Ų102.584%0.8455%0.553SS**SBendtrans75.859.2-167.8-52.2-16.8000116.3
90L26.8Very low33.6Very low111 Ų111111.6 Ų111.658%0.58159%0.586SS**  trans-158.449.3137.8-107.4165.6000111.8A92L90-A92 VanDerWaalsContact CD2-O 3.25Å; L90-A92 WeakPolarHBondContact CD2-O 3.32Å; L90-A92 PolarHBondContact O-N 3.37Å
91I27.2Very low34.4Very low172 Ų172111.7 Ų111.788%0.88260%0.597SS**  trans-82.558.6165.3-51.3-179.9000109
92A26.6Very low34.2Very low68 Ų68120.9 Ų120.956%0.56263%0.632SS**SBendtrans-170120.7166.500000107.3L90L90-A92 VanDerWaalsContact CD2-O 3.25Å; L90-A92 WeakPolarHBondContact CD2-O 3.32Å; L90-A92 PolarHBondContact O-N 3.37Å
93Q25.7Very low34.6Very low180 Ų180122.1 Ų122.184%0.84164%0.638SS**  trans65.594.8-173.6-48.6179.225.400114.3P95Q93-P95 VanDerWaalsContact O-CD 3.23Å; Q93-P95 WeakPolarHBondContact O-CD 3.47Å
94A28.1Very low35.2Very low102 Ų102121.2 Ų121.284%0.84364%0.64SS**  trans-73.1128.5158.900000110.2
95P29.8Very low36.6Very low111 Ų111122.5 Ų122.572%0.72164%0.644SS**  trans-97.2105.4148.832.3-26.5000108.4Q93 C97Q93-P95 VanDerWaalsContact O-CD 3.23Å; Q93-P95 WeakPolarHBondContact O-CD 3.47Å; P95-C97 PolarHBondContact O-N 3.36Å
96S30.9Very low38.2Very low93 Ų93124.2 Ų124.265%0.6565%0.65SS**  trans-48.1109.7151.4146.40000107.6G98S96-G98 PolarHBondContact O-N 2.79Å
97C36.1Very low39.3Very low124 Ų124123.2 Ų123.284%0.83864%0.644SS**  trans-69.5105.9-173.2-160.20000110.7P95 L99P95-C97 PolarHBondContact O-N 3.36Å; C97-L99 PolarHBondContact O-N 2.81Å
98G37.7Very low40.9Very low23 Ų23121.4 Ų121.424%0.23764%0.637CS.*SBendtrans78.3-19.1155.900000119.6S96 R100S96-G98 PolarHBondContact O-N 2.79Å; G98-R100 PolarHBondContact O-N 3.24Å
99L47Very low42.6Very low118 Ų118117.6 Ų117.662%0.61863%0.628SS**SBendtrans-86.8-0.8-165.3-69.9174.8000117.4C97C97-L99 PolarHBondContact O-N 2.81Å
100R44.1Very low44.2Very low213 Ų213113.6 Ų113.680%0.80461%0.609SS**SBendtrans-144.7149.7176.8-75-173.9170.8162-3.1113.1G98G98-R100 PolarHBondContact O-N 3.24Å
101G63.3Low45.2Very low44 Ų44114.5 Ų114.545%0.45461%0.611SS.*THydrogen-bonded Turntrans74.3-150.7168.400000115.5T103 A104 E105G101-T103 PolarHBondContact O-N 3Å; G101-A104 WeakPolarHBondContact O-CB 3.4Å; G101-A104 PolarHBondContact O-N 2.83Å; G101-E105 PolarHBondContact O-N 2.82Å
102R46.6Very low45.9Very low224 Ų224116.9 Ų116.985%0.84561%0.609SS**Hα-helixtrans-52.9-29.8-167.8-151.5-177-65170.80.2114.3E105 W106R102-E105 WeakPolarHBondContact O-CB 3.46Å; R102-W106 WeakPolarHBondContact O-CB 3.39Å; R102-W106 PolarHBondContact O-N 3.28Å
103T48.9Very low46.3Very low70 Ų70116.3 Ų116.343%0.42960%0.6SS.*Hα-helixtrans-70.9-36.2176.3-480000112.8G101 W106 M107G101-T103 PolarHBondContact O-N 3Å; T103-W106 PolarHBondContact O-N 3.41Å; T103-M107 WeakPolarHBondContact O-CG 3.34Å; T103-M107 PolarHBondContact O-N 2.03Å
104A56.1Low46.6Very low34 Ų34112.3 Ų112.328%0.28160%0.598SS.*Hα-helixtrans-73.6-34.4174.600000111.8G101 K108G101-A104 WeakPolarHBondContact O-CB 3.4Å; G101-A104 PolarHBondContact O-N 2.83Å; A104-K108 PolarHBondContact O-N 3.28Å
105E59.9Low47.1Very low122 Ų122113.8 Ų113.857%0.5759%0.59SS**Hα-helixtrans-57.8-51.4167.1-119.678.2-114.900110.8G101 R102 M107 K108 Q109G101-E105 PolarHBondContact O-N 2.82Å; R102-E105 WeakPolarHBondContact O-CB 3.46Å; E105-M107 PolarHBondContact O-N 2.8Å; E105-K108 WeakPolarHBondContact O-CB 3.4Å; E105-K108 PolarHBondContact O-N 2.99Å; E105-Q109 WeakPolarHBondContact O-CB 3.34Å; E105-Q109 PolarHBondContact O-N 2.84Å
106W62.9Low47.1Very low150 Ų150115.9 Ų115.957%0.56860%0.595SS**Hα-helixtrans-61.4-44.3179.8176.277.9000112.1R102 T103 K108 Q109 V110R102-W106 WeakPolarHBondContact O-CB 3.39Å; R102-W106 PolarHBondContact O-N 3.28Å; T103-W106 PolarHBondContact O-N 3.41Å; W106-K108 PolarHBondContact O-N 3.43Å; W106-Q109 WeakPolarHBondContact O-CA 3.33Å; W106-Q109 WeakPolarHBondContact O-CB 3.34Å; W106-Q109 PolarHBondContact O-N 2.95Å; W106-V110 HydrophobicContact CD2-CG2 4.13Å; W106-V110 HydrophobicContact CH2-CG2 4.47Å; W106-V110 HydrophobicContact CZ2-CG2 3.89Å; W106-V110 WeakPolarHBondContact O-CG2 2.99Å; W106-V110 PolarHBondContact O-N 2.87Å
107M51.5Low47.3Very low84 Ų84118 Ų11841%0.41460%0.604SS.*Hα-helixtrans-61.1-41.6175.2-76.7-178.7161.600112.6T103 E105 Q109 V110 Q111T103-M107 WeakPolarHBondContact O-CG 3.34Å; T103-M107 PolarHBondContact O-N 2.03Å; E105-M107 PolarHBondContact O-N 2.8Å; M107-Q109 VanDerWaalsContact C-N 3.26Å; M107-Q109 PolarHBondContact O-N 3.46Å; M107-V110 PolarHBondContact O-N 2.82Å; M107-Q111 WeakPolarHBondContact O-CB 3.29Å; M107-Q111 PolarHBondContact O-N 3.16Å
108K59.3Low47.1Very low130 Ų130116 Ų11657%0.56560%0.597SS**Hα-helixtrans-62.9-32.2171.5-81.7179177.3172.90112.9A104 E105 W106 R112A104-K108 PolarHBondContact O-N 3.28Å; E105-K108 WeakPolarHBondContact O-CB 3.4Å; E105-K108 PolarHBondContact O-N 2.99Å; W106-K108 PolarHBondContact O-N 3.43Å; K108-R112 WeakPolarHBondContact O-CG 3.47Å
109Q60.7Low46.7Very low140 Ų140122.7 Ų122.765%0.65463%0.627SS**Hα-helixtrans-72.5-46.6179.2-155.1171.72700110.9E105 W106 M107 Q111 R112 S113E105-Q109 WeakPolarHBondContact O-CB 3.34Å; E105-Q109 PolarHBondContact O-N 2.84Å; W106-Q109 WeakPolarHBondContact O-CA 3.33Å; W106-Q109 WeakPolarHBondContact O-CB 3.34Å; W106-Q109 PolarHBondContact O-N 2.95Å; M107-Q109 VanDerWaalsContact C-N 3.26Å; M107-Q109 PolarHBondContact O-N 3.46Å; Q109-Q111 VanDerWaalsContact C-N 3.34Å; Q109-Q111 PolarHBondContact O-N 3.36Å; Q109-R112 PolarHBondContact O-N 2.89Å; Q109-R112 VanDerWaalsContact O-N 3.11Å; Q109-S113 PolarHBondContact O-N 3.36Å; Q109-S113 VanDerWaalsContact O-N 3.1Å; Q109-S113 PolarHBondContact O-OG 2.96Å
110V58.7Low46Very low72 Ų72123.7 Ų123.744%0.43664%0.638SS.*Hα-helixtrans-61.1-41.2175.4174.40000111.5W106 M107 R112 S113W106-V110 HydrophobicContact CD2-CG2 4.13Å; W106-V110 HydrophobicContact CH2-CG2 4.47Å; W106-V110 HydrophobicContact CZ2-CG2 3.89Å; W106-V110 WeakPolarHBondContact O-CG2 2.99Å; W106-V110 PolarHBondContact O-N 2.87Å; M107-V110 PolarHBondContact O-N 2.82Å; V110-R112 PolarHBondContact O-N 3.33Å; V110-R112 VanDerWaalsContact O-N 3.14Å; V110-S113 WeakPolarHBondContact CA-OG 3.18Å; V110-S113 PolarHBondContact O-N 3.44Å; V110-S113 PolarHBondContact O-OG 2.8Å
111Q47.6Very low45.3Very low131 Ų131118.2 Ų118.261%0.61263%0.632SS**THydrogen-bonded Turntrans-66.7-12.9177.8-160.7174.444.100113.8M107 Q109M107-Q111 WeakPolarHBondContact O-CB 3.29Å; M107-Q111 PolarHBondContact O-N 3.16Å; Q109-Q111 VanDerWaalsContact C-N 3.34Å; Q109-Q111 PolarHBondContact O-N 3.36Å
112R41.6Very low43.8Very low222 Ų222122.2 Ų122.284%0.83865%0.648SS**THydrogen-bonded Turntrans-106.9-13.2175.7-70.4179.5176.6-172.6-1.5113.7K108 Q109 V110 A114K108-R112 WeakPolarHBondContact O-CG 3.47Å; Q109-R112 PolarHBondContact O-N 2.89Å; Q109-R112 VanDerWaalsContact O-N 3.11Å; V110-R112 PolarHBondContact O-N 3.33Å; V110-R112 VanDerWaalsContact O-N 3.14Å; R112-A114 PolarHBondContact O-N 2.98Å
113S36.9Very low43Very low56 Ų56122.6 Ų122.639%0.39265%0.65SS.*  trans-89.399177.556.60000111Q109 V110 I115Q109-S113 PolarHBondContact O-N 3.36Å; Q109-S113 VanDerWaalsContact O-N 3.1Å; Q109-S113 PolarHBondContact O-OG 2.96Å; V110-S113 WeakPolarHBondContact CA-OG 3.18Å; V110-S113 PolarHBondContact O-N 3.44Å; V110-S113 PolarHBondContact O-OG 2.8Å; S113-I115 PolarHBondContact O-N 3.29Å
114A31Very low41.9Very low95 Ų95125.2 Ų125.279%0.78567%0.666SS**  trans-69108.1155.200000107.7R112R112-A114 PolarHBondContact O-N 2.98Å
115I38.3Very low40.7Very low133 Ų133130.2 Ų130.268%0.68269%0.693SS**  trans-97.3105.5174-61.5178.3000107.4S113 V117S113-I115 PolarHBondContact O-N 3.29Å; I115-V117 HydrophobicContact CG2-CG2 4.35Å; I115-V117 PolarHBondContact O-N 3.15Å
116D29.2Very low39.1Very low155 Ų155129.9 Ų129.983%0.82970%0.7SS**  trans-68.6110.1167.3-68.1-45.4000108.6A118D116-A118 PolarHBondContact O-N 2.88Å
117V36.8Very low37.7Very low137 Ų137129.8 Ų129.883%0.8372%0.715SS**  trans-85.8103170.5-1770000107.9I115I115-V117 HydrophobicContact CG2-CG2 4.35Å; I115-V117 PolarHBondContact O-N 3.15Å
118A31.9Very low36.6Very low83 Ų83136.7 Ų136.769%0.68674%0.737SS**  trans-76149.4178.400000112.2D116D116-A118 PolarHBondContact O-N 2.88Å
119D29.1Very low35.5Very low163 Ų163136.2 Ų136.287%0.87275%0.747SS**  trans-47.1141.3174-84-54.8000113.7
120T32.6Very low34.3Very low140 Ų140138.2 Ų138.286%0.85976%0.756SS**  trans-136.298.2155-58.20000109.7
121S28.3Very low33Very low97 Ų97141 Ų14168%0.67877%0.768SS**  trans-77173.3172.8-178.40000111.8
122T31.1Very low32.3Very low128 Ų128145.3 Ų145.379%0.78578%0.779SS**  trans81.7142.6-178.877.30000115
123R30.1Very low31.8Very low232 Ų232143 Ų14388%0.87578%0.778SS**  cis-150.9137.618.7-157.9164.7169.3176.4-6.1112.7
124T26.4Very low31.5Very low126 Ų126146.3 Ų146.377%0.77380%0.797SS**  trans-73.2142.2179.4-28.20000112.3
125T30.4Very low31.4Very low138 Ų138149.7 Ų149.785%0.84780%0.801SS**  trans-137.6126.5159.2-38.20000110.2
126T27.6Very low31Very low116 Ų116151 Ų15171%0.71281%0.807SS**  trans-93136.4-171.850.20000112.5
127V32.2Very low30.9Very low147 Ų147153.3 Ų153.389%0.89181%0.812SS**  trans-124.5135.3160.1-177.60000108.3
128R29.4Very low30.6Very low230 Ų230152.7 Ų152.787%0.86881%0.809SS**  trans-88.9155.1-170.6-71.2-176.7-177.6-178.51.3112.2
129P35.1Very low30.5Very low119 Ų119160.7 Ų160.777%0.77382%0.821SS**  trans-83.9160.5-177.435.5-36.1000112.5
130H36.4Very low30.6Very low183 Ų183164.1 Ų164.185%0.84782%0.822SS**  trans-135.1156.5161.2-108.5-53.1000112.3
131D30.2Very low30.5Very low129 Ų129161.6 Ų161.669%0.6982%0.815SS**  trans-72.6153.8-161.8-47.2-97.1000114.9
132R33.3Very low30.8Very low222 Ų222161 Ų16184%0.83880%0.802SS**  -178.9118.3100.1-95.4173-174.2-167.40.3115.4
133Q32.7Very low30.8Very low175 Ų175159.3 Ų159.382%0.81879%0.793SS**  trans69146.8134.9-70.8175.8-29.200121.8
134P29.8Very low30.9Very low124 Ų124155.5 Ų155.581%0.80578%0.779SS**  trans-97.8144.7-172.237.9-32.6000112.9
135L29.4Very low31.2Very low166 Ų166158.7 Ų158.787%0.86978%0.777SS**  trans-131.1109.7172.2-102.2161.4000112.4
136M28.8Very low31.1Very low161 Ų161160.2 Ų160.279%0.79378%0.776SS**  trans21.6111.7159.5-64.4-179.475.200119.5T138M136-T138 PolarHBondContact O-N 2.85Å; M136-T138 VanDerWaalsContact O-N 3.09Å
137E26.9Very low31.3Very low204 Ų204162.7 Ų162.795%0.95377%0.774SS**  trans-54.8104.9165.1-176.2159.8-165.800112.5
138T30.6Very low31.2Very low124 Ų124162.2 Ų162.276%0.76176%0.764SS**  trans-113.3138166.1340000109.3M136 R140M136-T138 PolarHBondContact O-N 2.85Å; M136-T138 VanDerWaalsContact O-N 3.09Å; T138-R140 PolarHBondContact O-N 3.39Å
139R31Very low31.2Very low250 Ų250157 Ų15794%0.94376%0.759SS**  trans-56.7120.4-167.4-66.5175.8180170.20.1111.1A141R139-A141 PolarHBondContact O-N 3.47Å
140R30.2Very low30.9Very low236 Ų236160.6 Ų160.689%0.89177%0.766SS**  trans-57.9103.2174.6-72.6-177.1176120.71.3110.5T138T138-R140 PolarHBondContact O-N 3.39Å
141A30.4Very low30.4Very low86 Ų86155.6 Ų155.671%0.71176%0.764SS**  trans-74.3119.8155.400000107.3R139R139-A141 PolarHBondContact O-N 3.47Å
142E35Very low30.3Very low85 Ų85152.8 Ų152.840%0.39777%0.765SS.*  trans-61126.5-176.8-60.8-78.5-146.900111W144 R145E142-W144 HydrophobicContact CB-CD2 3.73Å; E142-W144 HydrophobicContact CB-CE3 4.09Å; E142-W144 HydrophobicContact CB-CG 4.35Å; E142-W144 HydrophobicContact CB-CH2 3.9Å; E142-W144 HydrophobicContact CB-CZ2 3.51Å; E142-W144 HydrophobicContact CB-CZ3 4.16Å; E142-W144 HydrophobicContact CG-CH2 3.84Å; E142-W144 HydrophobicContact CG-CZ2 3.43Å; E142-W144 VanDerWaalsContact CG-CZ2 3.43Å; E142-W144 PolarHBondContact O-N 3.37Å; E142-W144 VanDerWaalsContact OE1-CH2 3.28Å; E142-W144 WeakPolarHBondContact OE1-CH2 3.14Å; E142-W144 WeakPolarHBondContact OE1-CZ2 3.42Å; E142-W144 VanDerWaalsContact OE2-CH2 3.26Å; E142-W144 WeakPolarHBondContact OE2-CH2 3.25Å; E142-R145 PolarHBondContact O-N 2.04Å
143P30.7Very low30.2Very low93 Ų93146.8 Ų146.860%0.60476%0.757SS**G310 helixtrans-58.1-22.3-171.6-28.535.5000115.6R145P143-R145 PolarHBondContact O-N 2.97Å
144W33.4Very low30.2Very low152 Ų152145 Ų14558%0.57676%0.758SS**G310 helixtrans-71.8-11177.754.482.7000114.5E142 M146E142-W144 HydrophobicContact CB-CD2 3.73Å; E142-W144 HydrophobicContact CB-CE3 4.09Å; E142-W144 HydrophobicContact CB-CG 4.35Å; E142-W144 HydrophobicContact CB-CH2 3.9Å; E142-W144 HydrophobicContact CB-CZ2 3.51Å; E142-W144 HydrophobicContact CB-CZ3 4.16Å; E142-W144 HydrophobicContact CG-CH2 3.84Å; E142-W144 HydrophobicContact CG-CZ2 3.43Å; E142-W144 VanDerWaalsContact CG-CZ2 3.43Å; E142-W144 PolarHBondContact O-N 3.37Å; E142-W144 VanDerWaalsContact OE1-CH2 3.28Å; E142-W144 WeakPolarHBondContact OE1-CH2 3.14Å; E142-W144 WeakPolarHBondContact OE1-CZ2 3.42Å; E142-W144 VanDerWaalsContact OE2-CH2 3.26Å; E142-W144 WeakPolarHBondContact OE2-CH2 3.25Å; W144-M146 PolarHBondContact O-N 3.48Å
145R30.8Very low30.8Very low193 Ų193145 Ų14573%0.72875%0.747SS**G310 helixtrans-70.7-15.4176.2-77.4-170.6172.8-165.3-1.6114.3E142 P143 Y147E142-R145 PolarHBondContact O-N 2.04Å; P143-R145 PolarHBondContact O-N 2.97Å; R145-Y147 VanDerWaalsContact C-N 3.27Å; R145-Y147 PolarHBondContact O-N 3.15Å
146M28.2Very low31.5Very low169 Ų169148.3 Ų148.383%0.83375%0.748SS**G310 helixtrans-76.4-7.8179.2-75.7-179166.100114.6W144W144-M146 PolarHBondContact O-N 3.48Å
147Y33.6Very low32.7Very low169 Ų169141.6 Ų141.666%0.66372%0.721SS**G310 helixtrans-111.423.4-174.1-54-79.2000113.4R145R145-Y147 VanDerWaalsContact C-N 3.27Å; R145-Y147 PolarHBondContact O-N 3.15Å
148M28.5Very low34.2Very low137 Ų137140.8 Ų140.868%0.67571%0.709SS**  trans-89122.7172.7-65.2-81.1-79.600108.6E150M148-E150 PolarHBondContact O-N 3.28Å; M148-E150 VanDerWaalsContact O-N 3.1Å
149P30Very low36Very low119 Ų119141.4 Ų141.477%0.77370%0.697SS**  trans-65.1110.4164.6-15.329.5000108.5G151P149-G151 PolarHBondContact O-N 2.97Å
150E28.3Very low38Very low195 Ų195133.4 Ų133.491%0.91167%0.673SS**THydrogen-bonded Turntrans-67.6126170.5-68.6-166.3144.600109.4M148M148-E150 PolarHBondContact O-N 3.28Å; M148-E150 VanDerWaalsContact O-N 3.1Å
151G27.5Very low39.6Very low78 Ų78127 Ų12780%0.80467%0.671SS**THydrogen-bonded Turntrans83.935.4161.400000118.2P149 S153P149-G151 PolarHBondContact O-N 2.97Å; G151-S153 PolarHBondContact O-N 2.9Å
152G26.9Very low41.6Very low70 Ų70127.3 Ų127.372%0.72266%0.66SS**  trans-65.4119.2162.800000111.8
153S30.8Very low43.8Very low96 Ų96130.6 Ų130.667%0.67167%0.673SS**  trans-53.8141.8-175.4690000113.9G151 Q155G151-S153 PolarHBondContact O-N 2.9Å; S153-Q155 VanDerWaalsContact C-N 3.26Å; S153-Q155 PolarHBondContact O-N 3.45Å
154V33.4Very low46.5Very low137 Ų137126.5 Ų126.583%0.8365%0.646SS**  trans-73.377.5179.4-174.30000110.5R156V154-R156 PolarHBondContact O-N 3.34Å
155Q41.8Very low49.1Very low125 Ų125119.7 Ų119.758%0.58462%0.621SS**  trans-64.4116.1167.1-68.2-167.61.700108.8S153 G157S153-Q155 VanDerWaalsContact C-N 3.26Å; S153-Q155 PolarHBondContact O-N 3.45Å; Q155-G157 PolarHBondContact O-N 3.06Å
156R45.4Very low51.7Low235 Ų235112.5 Ų112.589%0.88760%0.597SS**  trans-56.7110171.6-81.7178.8168.4168.5-3.4108.8V154 R158V154-R156 PolarHBondContact O-N 3.34Å; R156-R158 PolarHBondContact O-N 3.49Å; R156-R158 VanDerWaalsContact O-N 3.15Å
157G53.3Low54.6Low21 Ų21104.8 Ų104.822%0.21656%0.559CS.*  trans-57.3118.6177.700000110.5Q155Q155-G157 PolarHBondContact O-N 3.06Å
158R59.4Low57.3Low187 Ų18798.2 Ų98.271%0.70653%0.533SS*.  trans-69.2139.2179-156.5177.5-176.6170.10107.7R156 Y165 D166R156-R158 PolarHBondContact O-N 3.49Å; R156-R158 VanDerWaalsContact O-N 3.15Å; R158-Y165 WeakPolarHBondContact O-CA 3.43Å; R158-D166 HydrophobicContact CB-CB 4.5Å; R158-D166 VanDerWaalsContact CB-OD2 3.27Å; R158-D166 WeakPolarHBondContact CB-OD2 3.44Å; R158-D166 PolarHBondContact O-N 3.06Å; R158-D166 VanDerWaalsContact O-N 3.1Å
159R67.4Low60.3Low137 Ų13792 Ų9252%0.51750%0.503SS..BIsolated β-bridgetrans-111140.6172.8-60.3-174.5-168.5-174.111.2109.5K163 L164 Y165R159-K163 WeakPolarHBondContact CD-O 3.5Å; R159-L164 CarbonylContact C-O 3.47Å; R159-L164 WeakPolarHBondContact CA-O 3.29Å; R159-Y165 HydrophobicContact CG-CD1 3.9Å; R159-Y165 HydrophobicContact CG-CE1 3.84Å; R159-Y165 HydrophobicContact CG-CG 4.36Å; R159-Y165 VanDerWaalsContact CZ-OH 3.28Å; R159-Y165 VanDerWaalsContact NE-CZ 3.3Å; R159-Y165 PolarHBondContact NE-OH 3.03Å; R159-Y165 PolarHBondContact NH2-OH 3.25Å
160N72.6Confident63.4Low82 Ų8286.3 Ų86.344%0.43947%0.466SS..  trans-78.1175.4172.5-66.97.3000110.1D162 K163 L164N160-D162 PolarHBondContact O-N 3.44Å; N160-K163 WeakPolarHBondContact O-CA 3.4Å; N160-K163 PolarHBondContact O-N 3.1Å; N160-L164 PolarHBondContact N-O 2.85Å
161A63.8Low66.4Low102 Ų10277.1 Ų77.184%0.84342%0.423SS*.THydrogen-bonded Turntrans-51.9-39.1-179.600000113.3K163A161-K163 PolarHBondContact O-N 2.59Å
162D73.8Confident69.6Low92 Ų9273.5 Ų73.549%0.49239%0.385SS..THydrogen-bonded Turntrans-66.73174.6-81.425.9000114.9N160 L164 R405N160-D162 PolarHBondContact O-N 3.44Å; D162-L164 HydrophobicContact CB-CD1 4.09Å; D162-L164 HydrophobicContact CB-CG 3.95Å; D162-L164 PolarHBondContact O-N 2.89Å; D162-R405 IonicContact OD2-CZ 3.87Å; D162-R405 IonicContact OD2-NH1 2.99Å; D162-R405 PolarHBondContact OD2-NH1 3.3Å; D162-R405 IonicContact OD2-NH2 2.72Å; D162-R405 PolarHBondContact OD2-NH2 2.91Å
163K81Confident72.6Confident154 Ų15470.8 Ų70.867%0.6735%0.353SS*.SBendtrans61.815.3-173.6-54.4174.8-177.8172.90114.6R159 N160 A161R159-K163 WeakPolarHBondContact CD-O 3.5Å; N160-K163 WeakPolarHBondContact O-CA 3.4Å; N160-K163 PolarHBondContact O-N 3.1Å; A161-K163 PolarHBondContact O-N 2.59Å
164L87Confident75.5Confident7 Ų766.3 Ų66.34%0.03732%0.322CS..  trans-82.1143.8171.6-56.3177.4000110.6R159 N160 D162 I223 R405 L408 K409R159-L164 CarbonylContact C-O 3.47Å; R159-L164 WeakPolarHBondContact CA-O 3.29Å; N160-L164 PolarHBondContact N-O 2.85Å; D162-L164 HydrophobicContact CB-CD1 4.09Å; D162-L164 HydrophobicContact CB-CG 3.95Å; D162-L164 PolarHBondContact O-N 2.89Å; L164-I223 HydrophobicContact CD1-CD1 3.92Å; L164-I223 HydrophobicContact CD1-CG1 4.04Å; L164-R405 HydrophobicContact CD1-CG 4.3Å; L164-L408 WeakPolarHBondContact CA-O 3.41Å; L164-L408 HydrophobicContact CB-CB 4.38Å; L164-L408 HydrophobicContact CD2-CB 4.28Å; L164-K409 HydrophobicContact CD2-CG 3.75Å
165Y88.1Confident78.3Confident9 Ų959.8 Ų59.84%0.03528%0.282CS..BIsolated β-bridgetrans-69.6155.6173.2-69.5-83.8000112.3R158 R159 V167 R168 L408 Q410 H411R158-Y165 WeakPolarHBondContact O-CA 3.43Å; R159-Y165 HydrophobicContact CG-CD1 3.9Å; R159-Y165 HydrophobicContact CG-CE1 3.84Å; R159-Y165 HydrophobicContact CG-CG 4.36Å; R159-Y165 VanDerWaalsContact CZ-OH 3.28Å; R159-Y165 VanDerWaalsContact NE-CZ 3.3Å; R159-Y165 PolarHBondContact NE-OH 3.03Å; R159-Y165 PolarHBondContact NH2-OH 3.25Å; Y165-V167 VanDerWaalsContact C-N 3.34Å; Y165-V167 PolarHBondContact O-N 3.43Å; Y165-R168 PolarHBondContact O-NH1 2.9Å; Y165-L408 WeakPolarHBondContact CD2-O 3.43Å; Y165-L408 PolarHBondContact N-O 2.95Å; Y165-Q410 WeakPolarHBondContact CD2-O 3.36Å; Y165-Q410 VanDerWaalsContact CE2-C 3.46Å; Y165-Q410 VanDerWaalsContact CE2-O 3.32Å; Y165-Q410 WeakPolarHBondContact CE2-O 3.32Å; Y165-H411 AromaticContact CE1-CD2 3.76Å; Y165-H411 VanDerWaalsContact CE2-CA 3.45Å; Y165-H411 HydrophobicContact CE2-CB 4.12Å; Y165-H411 AromaticContact CZ-CD2 3.68Å; Y165-H411 PolarHBondContact OH-CD2 3.31Å; Y165-H411 VanDerWaalsContact OH-CD2 3.29Å
166D84.8Confident80.7Confident42 Ų4253.8 Ų53.823%0.22525%0.254CS..SBendtrans-81.6-2.5-177.466.1-9.4000115.3R158 R427R158-D166 HydrophobicContact CB-CB 4.5Å; R158-D166 VanDerWaalsContact CB-OD2 3.27Å; R158-D166 WeakPolarHBondContact CB-OD2 3.44Å; R158-D166 PolarHBondContact O-N 3.06Å; R158-D166 VanDerWaalsContact O-N 3.1Å; D166-R427 IonicContact OD1-CZ 3.63Å; D166-R427 IonicContact OD1-NE 3.79Å; D166-R427 PolarHBondContact OD1-NE 3.06Å; D166-R427 IonicContact OD1-NH2 2.82Å; D166-R427 PolarHBondContact OD1-NH2 2.98Å; D166-R427 IonicContact OD2-CZ 3.12Å; D166-R427 IonicContact OD2-NE 3.54Å; D166-R427 PolarHBondContact OD2-NE 3Å; D166-R427 IonicContact OD2-NH2 3.73Å; D166-R427 PolarHBondContact OD2-NH2 3.01Å
167V89.3Confident82.9Confident7 Ų742.7 Ų42.74%0.04221%0.212CC..  trans-68137.3177.6-68.20000112.7Y165 L408 P412 F425 K426 R427Y165-V167 VanDerWaalsContact C-N 3.34Å; Y165-V167 PolarHBondContact O-N 3.43Å; V167-L408 HydrophobicContact CG2-CD2 3.94Å; V167-P412 HydrophobicContact CG1-CB 4.38Å; V167-P412 HydrophobicContact CG1-CG 4.22Å; V167-P412 HydrophobicContact CG2-CB 4.32Å; V167-P412 HydrophobicContact CG2-CG 4.49Å; V167-F425 HydrophobicContact CB-CB 3.85Å; V167-F425 WeakPolarHBondContact CB-O 3.33Å; V167-F425 WeakPolarHBondContact CG1-O 3.46Å; V167-F425 HydrophobicContact CG2-CB 3.68Å; V167-K426 WeakPolarHBondContact CA-O 3.21Å; V167-K426 WeakPolarHBondContact CB-O 3.25Å; V167-R427 HydrophobicContact CG1-CG 3.95Å
168R89.8Confident84.7Confident31 Ų3142 Ų4212%0.11720%0.204CC..  trans-138.2-10.3-174-64.6-64.7177.6-86.4-4.3115.3Y165 S224 G225 N227 F425 K426Y165-R168 PolarHBondContact O-NH1 2.9Å; R168-S224 WeakPolarHBondContact CD-O 3.34Å; R168-S224 PolarHBondContact NE-O 3.49Å; R168-G225 VanDerWaalsContact CB-O 3.27Å; R168-G225 WeakPolarHBondContact CB-O 3.26Å; R168-N227 PolarHBondContact O-N 3.47Å; R168-N227 VanDerWaalsContact O-N 3.15Å; R168-F425 WeakPolarHBondContact O-CD1 3.22Å; R168-K426 PolarHBondContact N-O 3.26Å
169T92.2Very high86.4Confident6 Ų634.7 Ų34.74%0.03718%0.177CC..EExtended strand (participates in β ladder)trans-93.9119.8-174.6-49.70000112.1N227 V229 F425 K426T169-N227 CarbonylContact C-O 3.15Å; T169-N227 WeakPolarHBondContact CA-O 3.42Å; T169-N227 WeakPolarHBondContact CA-OD1 3.23Å; T169-N227 VanDerWaalsContact CB-OD1 3.28Å; T169-N227 WeakPolarHBondContact CB-OD1 3.44Å; T169-N227 PolarHBondContact OG1-OD1 2.88Å; T169-V229 HydrophobicContact CG2-CB 4.35Å; T169-V229 HydrophobicContact CG2-CG1 3.84Å; T169-V229 HydrophobicContact CG2-CG2 3.65Å; T169-F425 CarbonylContact O-C 3.58Å; T169-F425 VanDerWaalsContact O-CA 3.3Å; T169-F425 WeakPolarHBondContact O-CA 3.47Å; T169-K426 PolarHBondContact N-O 3.45Å; T169-K426 PolarHBondContact O-N 3.3Å
170C95.3Very high87.7Confident0 Ų028.2 Ų28.20%015%0.153CC..EExtended strand (participates in β ladder)trans-95.9116176.1178.50000109.7N227 F228 V229 C276 F425C170-N227 PolarHBondContact N-O 3.46Å; C170-F228 HydrophobicContact CB-CD1 3.68Å; C170-F228 HydrophobicContact CB-CE1 3.78Å; C170-F228 HydrophobicContact CB-CG 4.47Å; C170-F228 WeakPolarHBondContact O-CA 3.18Å; C170-V229 PolarHBondContact O-N 2.92Å; C170-C276 HydrophobicContact CB-CB 3.84Å; C170-C276 WeakPolarHBondContact CB-SG 3.35Å; C170-C276 WeakPolarHBondContact SG-CB 3.18Å; C170-C276 CovalentContact SG-SG 2.04Å; C170-C276 PolarHBondContact SG-SG 2.76Å; C170-F425 HydrophobicContact CB-CD1 4.18Å; C170-F425 HydrophobicContact CB-CE1 3.74Å; C170-F425 HydrophobicContact CB-CZ 4.25Å
171T91.7Very high88.6Confident2 Ų225.1 Ų25.11%0.01214%0.135CC..EExtended strand (participates in β ladder)trans-79.3132.8177.858.80000112.3V229 Q231 C276 L277 K426T171-V229 CarbonylContact C-O 3.51Å; T171-V229 WeakPolarHBondContact CA-O 3.06Å; T171-V229 HydrophobicContact CG2-CG2 4Å; T171-Q231 HydrophobicContact CG2-CB 4.21Å; T171-Q231 PolarHBondContact OG1-OE1 3.39Å; T171-Q231 VanDerWaalsContact OG1-OE1 3.08Å; T171-C276 WeakPolarHBondContact O-CA 3.38Å; T171-C276 VanDerWaalsContact O-CB 3.26Å; T171-C276 WeakPolarHBondContact O-CB 3.35Å; T171-C276 PolarHBondContact O-N 2.91Å; T171-C276 PolarHBondContact OG1-N 2.88Å; T171-L277 PolarHBondContact O-N 2.82Å; T171-L277 VanDerWaalsContact O-N 3.1Å; T171-K426 HydrophobicContact CG2-CD 3.81Å; T171-K426 HydrophobicContact CG2-CG 4.35Å
172V93.9Very high90Very high2 Ų224.2 Ų24.21%0.01211%0.113CC..EExtended strand (participates in β ladder)trans-114.9136.6-175.9-169.50000110.4M174 I208 F228 V229 V230 Q231 L277V172-M174 HydrophobicContact CG1-CG 3.99Å; V172-M174 HydrophobicContact CG1-SD 3.64Å; V172-I208 HydrophobicContact CG2-CD1 4.4Å; V172-F228 HydrophobicContact CG2-CB 4.13Å; V172-F228 HydrophobicContact CG2-CD1 3.86Å; V172-F228 HydrophobicContact CG2-CG 4.48Å; V172-V229 PolarHBondContact N-O 3.48Å; V172-V230 CarbonylContact O-C 3.54Å; V172-V230 WeakPolarHBondContact O-CA 3.32Å; V172-Q231 PolarHBondContact O-N 3.44Å; V172-L277 CarbonylContact C-O 3.24Å; V172-L277 WeakPolarHBondContact CA-O 3.14Å
173Y90.9Very high90.9Very high13 Ų1321.4 Ų21.45%0.05110%0.097CC..EExtended strand (participates in β ladder)trans-99.8115.6164.8171.5-149.2000109.2Q175 R232 T234 H272 F275 L277 A278 Y279Y173-Q175 HydrophobicContact CD1-CG 4.48Å; Y173-Q175 HydrophobicContact CD2-CG 4.22Å; Y173-Q175 HydrophobicContact CE1-CG 3.89Å; Y173-Q175 HydrophobicContact CE2-CG 3.6Å; Y173-Q175 VanDerWaalsContact CZ-CD 3.49Å; Y173-Q175 WeakPolarHBondContact OH-CG 3.03Å; Y173-Q175 PolarHBondContact OH-OE1 3.3Å; Y173-Q175 VanDerWaalsContact OH-OE1 3.08Å; Y173-R232 WeakPolarHBondContact CA-O 3.09Å; Y173-R232 HydrophobicContact CD2-CB 3.61Å; Y173-R232 HydrophobicContact CD2-CG 3.73Å; Y173-R232 WeakPolarHBondContact CD2-O 3.42Å; Y173-R232 HydrophobicContact CE2-CB 4.23Å; Y173-R232 HydrophobicContact CE2-CG 3.81Å; Y173-R232 HydrophobicContact CG-CB 4.23Å; Y173-T234 VanDerWaalsContact CE2-OG1 3.25Å; Y173-T234 WeakPolarHBondContact CE2-OG1 3.18Å; Y173-T234 WeakPolarHBondContact OH-CB 3.02Å; Y173-T234 PolarHBondContact OH-OG1 2.8Å; Y173-H272 AromaticContact CD1-CE1 3.71Å; Y173-H272 AromaticContact CD1-ND1 3.5Å; Y173-H272 AromaticContact CE1-CE1 3.65Å; Y173-H272 AromaticContact CE1-ND1 3.77Å; Y173-F275 HydrophobicContact CD1-CD2 4.13Å; Y173-F275 AromaticContact CD1-CE2 3.93Å; Y173-F275 HydrophobicContact CD1-CE2 3.93Å; Y173-F275 HydrophobicContact CG-CD2 4.17Å; Y173-F275 AromaticContact CG-CE2 3.99Å; Y173-F275 HydrophobicContact CG-CE2 3.99Å; Y173-F275 HydrophobicContact CG-CZ 4.36Å; Y173-L277 PolarHBondContact N-O 2.96Å; Y173-A278 HydrophobicContact CD1-CB 4.03Å; Y173-A278 HydrophobicContact CG-CB 4.47Å; Y173-A278 CarbonylContact O-C 3.55Å; Y173-A278 WeakPolarHBondContact O-CA 3.15Å; Y173-Y279 PolarHBondContact O-N 3.39Å
174M91.2Very high91.3Very high1 Ų114.2 Ų14.21%0.0057%0.066CC..EExtended strand (participates in β ladder)trans-102.8129.5-177.3-65.1-69.1-83.600110.8V172 F204 I208 V230 R232 T233 T234 L281 L348V172-M174 HydrophobicContact CG1-CG 3.99Å; V172-M174 HydrophobicContact CG1-SD 3.64Å; M174-F204 HydrophobicContact CB-CD1 4.17Å; M174-F204 HydrophobicContact CB-CD2 3.89Å; M174-F204 HydrophobicContact CB-CE1 4.17Å; M174-F204 HydrophobicContact CB-CE2 3.9Å; M174-F204 HydrophobicContact CB-CG 4.02Å; M174-F204 HydrophobicContact CB-CZ 4.03Å; M174-F204 HydrophobicContact CE-CB 4.29Å; M174-F204 HydrophobicContact CE-CD1 3.7Å; M174-F204 HydrophobicContact CE-CE1 4.32Å; M174-F204 HydrophobicContact CE-CG 4.17Å; M174-F204 HydrophobicContact CG-CG 4.46Å; M174-I208 HydrophobicContact SD-CD1 4.45Å; M174-V230 HydrophobicContact CB-CG1 4.19Å; M174-V230 HydrophobicContact CG-CG1 3.93Å; M174-V230 HydrophobicContact CG-CG2 3.83Å; M174-R232 PolarHBondContact N-O 2.59Å; M174-T233 HydrophobicContact CB-CG2 4.27Å; M174-T233 CarbonylContact O-C 3.53Å; M174-T233 VanDerWaalsContact O-CA 3.24Å; M174-T233 WeakPolarHBondContact O-CA 3.48Å; M174-T234 PolarHBondContact O-N 2.84Å; M174-L281 HydrophobicContact CE-CD1 3.64Å; M174-L281 HydrophobicContact CE-CD2 4.5Å; M174-L281 HydrophobicContact SD-CD1 4.38Å; M174-L348 HydrophobicContact CE-CD2 4.47Å
175Q91.7Very high91.4Very high0 Ų017.7 Ų17.70%08%0.079CC..EExtended strand (participates in β ladder)trans-121.5140.4178.4-63.3163.6108.700110.4Y173 T234 F236 N267 Y279 A280 L281Y173-Q175 HydrophobicContact CD1-CG 4.48Å; Y173-Q175 HydrophobicContact CD2-CG 4.22Å; Y173-Q175 HydrophobicContact CE1-CG 3.89Å; Y173-Q175 HydrophobicContact CE2-CG 3.6Å; Y173-Q175 VanDerWaalsContact CZ-CD 3.49Å; Y173-Q175 WeakPolarHBondContact OH-CG 3.03Å; Y173-Q175 PolarHBondContact OH-OE1 3.3Å; Y173-Q175 VanDerWaalsContact OH-OE1 3.08Å; Q175-T234 CarbonylContact C-O 3.56Å; Q175-T234 VanDerWaalsContact CA-O 3.28Å; Q175-T234 WeakPolarHBondContact CA-O 2.94Å; Q175-F236 HydrophobicContact CB-CE2 4.47Å; Q175-N267 PolarHBondContact NE2-OD1 3.35Å; Q175-Y279 WeakPolarHBondContact CB-O 3.02Å; Q175-Y279 PolarHBondContact N-O 2.89Å; Q175-Y279 PolarHBondContact NE2-O 2.03Å; Q175-A280 HydrophobicContact CB-CB 4.19Å; Q175-A280 CarbonylContact O-C 3.52Å; Q175-A280 WeakPolarHBondContact O-CA 3.45Å; Q175-L281 PolarHBondContact O-N 3.4Å
176A91.7Very high91.3Very high0 Ų020 Ų200%010%0.096CC..EExtended strand (participates in β ladder)trans-114.9130.1168.300000108.9L180 I200 F204 T234 I235 F236A176-L180 HydrophobicContact CB-CD2 3.82Å; A176-L180 HydrophobicContact CB-CG 4.37Å; A176-I200 HydrophobicContact CB-CG2 3.68Å; A176-F204 HydrophobicContact CB-CE1 4.34Å; A176-F204 HydrophobicContact CB-CZ 3.8Å; A176-T234 PolarHBondContact N-O 3.43Å; A176-I235 HydrophobicContact CB-CG1 4.36Å; A176-I235 HydrophobicContact CB-CG2 4.41Å; A176-F236 WeakPolarHBondContact O-CD2 3.36Å; A176-F236 PolarHBondContact O-N 3.11Å
177D93.1Very high91.2Very high1 Ų123.3 Ų23.31%0.00511%0.11CC..  trans-82.3170.9176.985.6-17.9000113.4K179 L180 W181 F236 F253 Y263 L281 T282 R284D177-K179 PolarHBondContact O-N 3.42Å; D177-K179 WeakPolarHBondContact OD1-CB 3.04Å; D177-K179 PolarHBondContact OD1-N 2.95Å; D177-K179 VanDerWaalsContact OD1-N 3.11Å; D177-L180 PolarHBondContact O-N 3.47Å; D177-L180 VanDerWaalsContact O-N 3.13Å; D177-L180 PolarHBondContact OD1-N 3.29Å; D177-W181 PolarHBondContact O-N 3.15Å; D177-F236 CarbonylContact C-O 3.2Å; D177-F253 HydrophobicContact CB-CB 3.93Å; D177-F253 HydrophobicContact CB-CD2 4.21Å; D177-F253 HydrophobicContact CB-CG 4.23Å; D177-Y263 WeakPolarHBondContact CB-OH 3.16Å; D177-Y263 VanDerWaalsContact CG-OH 3.29Å; D177-Y263 PolarHBondContact OD2-OH 2.93Å; D177-Y263 VanDerWaalsContact OD2-OH 3.12Å; D177-L281 PolarHBondContact N-O 3.12Å; D177-T282 WeakPolarHBondContact OD1-CA 3.34Å; D177-T282 PolarHBondContact OD1-OG1 3.46Å; D177-T282 PolarHBondContact OD2-OG1 3.45Å; D177-R284 IonicContact OD2-CZ 2.77Å; D177-R284 IonicContact OD2-NE 2.7Å; D177-R284 PolarHBondContact OD2-NE 3.23Å; D177-R284 IonicContact OD2-NH2 2.68Å
178Q91.1Very high90.8Very high7 Ų725 Ų253%0.03312%0.118CC..Hα-helixtrans-65-18.7-179.577-70.2-12.500113.4Q182 F236 D237 N251 F253Q178-Q182 WeakPolarHBondContact O-CB 3.3Å; Q178-Q182 PolarHBondContact O-N 2.81Å; Q178-F236 WeakPolarHBondContact CA-O 3.11Å; Q178-F236 PolarHBondContact N-O 3.38Å; Q178-D237 WeakPolarHBondContact CB-O 3.42Å; Q178-N251 PolarHBondContact OE1-ND2 3.05Å; Q178-F253 PolarHBondContact NE2-O 2.86Å; Q178-F253 PolarHBondContact OE1-O 2.95Å
179K93.8Very high90Very high34 Ų3423.5 Ų23.515%0.14811%0.112CC..Hα-helixtrans-75.5-41.9172.8-68.6-60.2-178.2-170.30111.7D177 Q182 F183 E256 R284D177-K179 PolarHBondContact O-N 3.42Å; D177-K179 WeakPolarHBondContact OD1-CB 3.04Å; D177-K179 PolarHBondContact OD1-N 2.95Å; D177-K179 VanDerWaalsContact OD1-N 3.11Å; K179-Q182 PolarHBondContact O-N 3.25Å; K179-F183 WeakPolarHBondContact O-CB 3.38Å; K179-F183 PolarHBondContact O-N 3.21Å; K179-E256 VanDerWaalsContact CE-CD 3.5Å; K179-E256 WeakPolarHBondContact CE-OE1 3.32Å; K179-E256 WeakPolarHBondContact CE-OE2 3.25Å; K179-E256 IonicContact NZ-OE1 2.82Å; K179-E256 PolarHBondContact NZ-OE1 2.81Å; K179-E256 IonicContact NZ-OE2 2.7Å; K179-E256 PolarHBondContact NZ-OE2 3.22Å; K179-R284 HydrophobicContact CB-CG 4.31Å; K179-R284 HydrophobicContact CG-CG 4.13Å
180L94.8Very high89.3Confident1 Ų128.9 Ų28.91%0.00514%0.137CC..Hα-helixtrans-62.8-46.7170.8-176.454.2000111.2A176 D177 Q182 F183 V184 L203 L281 Y283 L332A176-L180 HydrophobicContact CB-CD2 3.82Å; A176-L180 HydrophobicContact CB-CG 4.37Å; D177-L180 PolarHBondContact O-N 3.47Å; D177-L180 VanDerWaalsContact O-N 3.13Å; D177-L180 PolarHBondContact OD1-N 3.29Å; L180-Q182 PolarHBondContact O-N 3.31Å; L180-F183 PolarHBondContact O-N 2.9Å; L180-V184 HydrophobicContact CD1-CG2 3.95Å; L180-V184 HydrophobicContact CG-CG2 4.46Å; L180-V184 VanDerWaalsContact O-CG2 3.31Å; L180-V184 WeakPolarHBondContact O-CG2 3.27Å; L180-V184 PolarHBondContact O-N 2.83Å; L180-L203 HydrophobicContact CD1-CD2 4.45Å; L180-L203 HydrophobicContact CD2-CD2 3.95Å; L180-L281 HydrophobicContact CD2-CB 3.75Å; L180-Y283 HydrophobicContact CD1-CD2 4.35Å; L180-L332 HydrophobicContact CD1-CD1 3.56Å; L180-L332 HydrophobicContact CD2-CD1 4.4Å
181W92.3Very high88.7Confident16 Ų1637.8 Ų37.86%0.06117%0.17CC..Hα-helixtrans-54.7-51.9172.4176.7-89.2000112.5D177 F183 V184 Y185 E193 T196 R197 I200 I235 F236 D237D177-W181 PolarHBondContact O-N 3.15Å; W181-F183 VanDerWaalsContact C-N 3.3Å; W181-F183 PolarHBondContact O-N 3.02Å; W181-V184 PolarHBondContact O-N 3.11Å; W181-Y185 WeakPolarHBondContact O-CB 3Å; W181-Y185 PolarHBondContact O-N 2.96Å; W181-E193 HydrophobicContact CH2-CB 4.1Å; W181-E193 WeakPolarHBondContact CH2-O 3.46Å; W181-E193 HydrophobicContact CZ2-CB 4.14Å; W181-E193 HydrophobicContact CZ2-CG 4.1Å; W181-T196 HydrophobicContact CD2-CG2 3.72Å; W181-T196 HydrophobicContact CE3-CG2 3.48Å; W181-T196 VanDerWaalsContact CE3-CG2 3.48Å; W181-T196 HydrophobicContact CG-CG2 4.45Å; W181-T196 HydrophobicContact CH2-CG2 3.95Å; W181-T196 HydrophobicContact CZ2-CG2 4.14Å; W181-T196 HydrophobicContact CZ3-CG2 3.61Å; W181-R197 HydrophobicContact CZ3-CB 4.38Å; W181-I200 HydrophobicContact CE3-CD1 3.86Å; W181-I235 HydrophobicContact CD2-CG2 4.47Å; W181-I235 HydrophobicContact CE3-CG2 3.39Å; W181-I235 HydrophobicContact CZ3-CG2 3.78Å; W181-F236 VanDerWaalsContact CB-O 3.28Å; W181-F236 WeakPolarHBondContact CB-O 3.49Å; W181-D237 HydrophobicContact CD2-CB 3.87Å; W181-D237 HydrophobicContact CG-CB 4Å; W181-D237 HydrophobicContact CZ2-CB 4.15Å
182Q92.8Very high88.1Confident84 Ų8441.3 Ų41.339%0.39319%0.189SC..Hα-helixtrans-58.1-42.4-179-178.8179.120.500111.7Q178 K179 L180 S186Q178-Q182 WeakPolarHBondContact O-CB 3.3Å; Q178-Q182 PolarHBondContact O-N 2.81Å; K179-Q182 PolarHBondContact O-N 3.25Å; L180-Q182 PolarHBondContact O-N 3.31Å; Q182-S186 WeakPolarHBondContact O-CB 3.44Å; Q182-S186 PolarHBondContact O-N 3.13Å; Q182-S186 PolarHBondContact O-OG 3.06Å
183F92.7Very high87.5Confident32 Ų3244.6 Ų44.614%0.1421%0.205CC..Hα-helixtrans-65.4-54177.9177.4-99.9000111.8K179 L180 W181 Y185 S186 H187 E188 Y283K179-F183 WeakPolarHBondContact O-CB 3.38Å; K179-F183 PolarHBondContact O-N 3.21Å; L180-F183 PolarHBondContact O-N 2.9Å; W181-F183 VanDerWaalsContact C-N 3.3Å; W181-F183 PolarHBondContact O-N 3.02Å; F183-Y185 PolarHBondContact O-N 3.28Å; F183-S186 PolarHBondContact O-N 2.74Å; F183-S186 PolarHBondContact O-OG 3.32Å; F183-S186 VanDerWaalsContact O-OG 3.13Å; F183-H187 AromaticContact CD2-CE1 3.79Å; F183-H187 AromaticContact CD2-ND1 3.41Å; F183-H187 WeakPolarHBondContact CD2-ND1 3.28Å; F183-H187 HydrophobicContact CE2-CB 4.19Å; F183-H187 AromaticContact CE2-CE1 3.87Å; F183-H187 AromaticContact CE2-CG 3.68Å; F183-H187 AromaticContact CE2-ND1 3.48Å; F183-H187 WeakPolarHBondContact CE2-ND1 3.41Å; F183-H187 HydrophobicContact CZ-CB 4.14Å; F183-H187 PolarHBondContact O-N 2.6Å; F183-H187 PolarHBondContact O-ND1 3.43Å; F183-E188 HydrophobicContact CE1-CG 4.48Å; F183-E188 WeakPolarHBondContact CE1-OE1 3.11Å; F183-Y283 HydrophobicContact CB-CD1 3.69Å; F183-Y283 HydrophobicContact CB-CD2 4.1Å; F183-Y283 HydrophobicContact CB-CE1 4.12Å; F183-Y283 HydrophobicContact CB-CE2 4.5Å; F183-Y283 HydrophobicContact CB-CG 3.7Å; F183-Y283 HydrophobicContact CD1-CD1 4.33Å; F183-Y283 AromaticContact CD1-CD2 3.64Å; F183-Y283 HydrophobicContact CD1-CD2 3.64Å; F183-Y283 HydrophobicContact CD1-CE1 4.14Å; F183-Y283 AromaticContact CD1-CE2 3.41Å; F183-Y283 HydrophobicContact CD1-CE2 3.41Å; F183-Y283 VanDerWaalsContact CD1-CE2 3.41Å; F183-Y283 HydrophobicContact CD1-CG 4.12Å; F183-Y283 AromaticContact CD1-CZ 3.7Å; F183-Y283 AromaticContact CD2-CD1 3.74Å; F183-Y283 HydrophobicContact CD2-CD1 3.74Å; F183-Y283 HydrophobicContact CD2-CD2 4.45Å; F183-Y283 AromaticContact CD2-CE1 3.24Å; F183-Y283 HydrophobicContact CD2-CE1 3.24Å; F183-Y283 HydrophobicContact CD2-CE2 4.05Å; F183-Y283 HydrophobicContact CD2-CG 4.34Å; F183-Y283 AromaticContact CD2-CZ 3.43Å; F183-Y283 VanDerWaalsContact CD2-CZ 3.43Å; F183-Y283 HydrophobicContact CE1-CD2 4.22Å; F183-Y283 HydrophobicContact CE1-CE1 4.45Å; F183-Y283 AromaticContact CE1-CE2 3.52Å; F183-Y283 HydrophobicContact CE1-CE2 3.52Å; F183-Y283 AromaticContact CE1-CZ 3.67Å; F183-Y283 AromaticContact CE2-CE1 3.63Å; F183-Y283 HydrophobicContact CE2-CE1 3.63Å; F183-Y283 HydrophobicContact CE2-CE2 4.15Å; F183-Y283 AromaticContact CE2-CZ 3.41Å; F183-Y283 VanDerWaalsContact CE2-CZ 3.41Å; F183-Y283 VanDerWaalsContact CE2-OH 3.28Å; F183-Y283 WeakPolarHBondContact CE2-OH 3.39Å; F183-Y283 AromaticContact CG-CD1 3.62Å; F183-Y283 HydrophobicContact CG-CD1 3.62Å; F183-Y283 AromaticContact CG-CD2 3.77Å; F183-Y283 HydrophobicContact CG-CD2 3.77Å; F183-Y283 AromaticContact CG-CE1 3.53Å; F183-Y283 HydrophobicContact CG-CE1 3.53Å; F183-Y283 AromaticContact CG-CE2 3.69Å; F183-Y283 HydrophobicContact CG-CE2 3.69Å; F183-Y283 AromaticContact CG-CG 3.77Å; F183-Y283 HydrophobicContact CG-CG 3.77Å; F183-Y283 AromaticContact CG-CZ 3.58Å; F183-Y283 HydrophobicContact CZ-CE1 4.22Å; F183-Y283 AromaticContact CZ-CE2 3.9Å; F183-Y283 HydrophobicContact CZ-CE2 3.9Å; F183-Y283 AromaticContact CZ-CZ 3.53Å; F183-Y283 VanDerWaalsContact CZ-OH 3.26Å; F183-Y283 WeakPolarHBondContact CZ-OH 3.49Å
184V88.9Confident86.9Confident4 Ų449.7 Ų49.72%0.02423%0.229CC..Hα-helixtrans-58.6-49.8-179.11770000109.8L180 W181 S186 H187 E188 G189 T196 E199 I200L180-V184 HydrophobicContact CD1-CG2 3.95Å; L180-V184 HydrophobicContact CG-CG2 4.46Å; L180-V184 VanDerWaalsContact O-CG2 3.31Å; L180-V184 WeakPolarHBondContact O-CG2 3.27Å; L180-V184 PolarHBondContact O-N 2.83Å; W181-V184 PolarHBondContact O-N 3.11Å; V184-S186 VanDerWaalsContact C-N 3.27Å; V184-S186 PolarHBondContact O-N 3.34Å; V184-H187 PolarHBondContact O-N 3.28Å; V184-E188 HydrophobicContact CG1-CB 4.1Å; V184-E188 CarbonylContact O-C 3.58Å; V184-E188 WeakPolarHBondContact O-CA 3.5Å; V184-E188 PolarHBondContact O-N 2.72Å; V184-G189 PolarHBondContact O-N 2.69Å; V184-T196 HydrophobicContact CB-CG2 4.08Å; V184-T196 HydrophobicContact CG1-CG2 3.86Å; V184-E199 HydrophobicContact CG1-CB 3.69Å; V184-E199 HydrophobicContact CG1-CG 4.35Å; V184-I200 HydrophobicContact CB-CD1 4.42Å; V184-I200 HydrophobicContact CB-CG1 4.28Å; V184-I200 HydrophobicContact CG1-CG1 4.2Å; V184-I200 HydrophobicContact CG2-CD1 4.42Å; V184-I200 HydrophobicContact CG2-CG1 3.95Å
185Y89.1Confident86.2Confident79 Ų7950.3 Ų50.331%0.3123%0.231SC..Hα-helixtrans-55-40.5178.6-178.6-95.1000113.2W181 F183 R191 E193 T196W181-Y185 WeakPolarHBondContact O-CB 3Å; W181-Y185 PolarHBondContact O-N 2.96Å; F183-Y185 PolarHBondContact O-N 3.28Å; Y185-R191 HydrophobicContact CD1-CB 4.47Å; Y185-R191 HydrophobicContact CD1-CG 4.5Å; Y185-R191 HydrophobicContact CE1-CB 3.86Å; Y185-R191 HydrophobicContact CE1-CG 4.11Å; Y185-R191 HydrophobicContact CE2-CB 4.32Å; Y185-R191 WeakPolarHBondContact CE2-O 3.45Å; Y185-R191 WeakPolarHBondContact O-CA 3.5Å; Y185-R191 PolarHBondContact O-N 3.49Å; Y185-R191 PolarHBondContact OH-O 3.03Å; Y185-E193 HydrophobicContact CE2-CG 4.2Å; Y185-T196 VanDerWaalsContact CA-OG1 3.3Å; Y185-T196 WeakPolarHBondContact CA-OG1 3.33Å; Y185-T196 WeakPolarHBondContact CD2-OG1 3.42Å
186S87Confident85.7Confident58 Ų5850.3 Ų50.341%0.40623%0.231SC..Hα-helixtrans-84.3-23.1-175.852.40000115Q182 F183 V184Q182-S186 WeakPolarHBondContact O-CB 3.44Å; Q182-S186 PolarHBondContact O-N 3.13Å; Q182-S186 PolarHBondContact O-OG 3.06Å; F183-S186 PolarHBondContact O-N 2.74Å; F183-S186 PolarHBondContact O-OG 3.32Å; F183-S186 VanDerWaalsContact O-OG 3.13Å; V184-S186 VanDerWaalsContact C-N 3.27Å; V184-S186 PolarHBondContact O-N 3.34Å
187H81Confident85.3Confident111 Ų11154.1 Ų54.151%0.51425%0.245SC..Hα-helixtrans-120.1-40.4-172.7-6083.2000114.3R85 F183 V184R85-H187 PolarHBondContact NH1-O 2.97Å; F183-H187 AromaticContact CD2-CE1 3.79Å; F183-H187 AromaticContact CD2-ND1 3.41Å; F183-H187 WeakPolarHBondContact CD2-ND1 3.28Å; F183-H187 HydrophobicContact CE2-CB 4.19Å; F183-H187 AromaticContact CE2-CE1 3.87Å; F183-H187 AromaticContact CE2-CG 3.68Å; F183-H187 AromaticContact CE2-ND1 3.48Å; F183-H187 WeakPolarHBondContact CE2-ND1 3.41Å; F183-H187 HydrophobicContact CZ-CB 4.14Å; F183-H187 PolarHBondContact O-N 2.6Å; F183-H187 PolarHBondContact O-ND1 3.43Å; V184-H187 PolarHBondContact O-N 3.28Å
188E80.9Confident84.8Confident42 Ų4255.1 Ų55.120%0.19625%0.251CS..THydrogen-bonded Turntrans-104.9-58-169.6-64.6173.5171.900109.3R85 F183 V184 Q190 R195 R338R85-E188 PolarHBondContact NH1-O 2.71Å; R85-E188 PolarHBondContact NH2-O 3.45Å; F183-E188 HydrophobicContact CE1-CG 4.48Å; F183-E188 WeakPolarHBondContact CE1-OE1 3.11Å; V184-E188 HydrophobicContact CG1-CB 4.1Å; V184-E188 CarbonylContact O-C 3.58Å; V184-E188 WeakPolarHBondContact O-CA 3.5Å; V184-E188 PolarHBondContact O-N 2.72Å; E188-Q190 PolarHBondContact O-N 2.91Å; E188-R195 PolarHBondContact O-NE 2.78Å; E188-R338 IonicContact OE1-CZ 2.66Å; E188-R338 VanDerWaalsContact OE1-CZ 3.25Å; E188-R338 IonicContact OE1-NE 2.73Å; E188-R338 PolarHBondContact OE1-NE 3.18Å; E188-R338 IonicContact OE1-NH2 3.52Å; E188-R338 PolarHBondContact OE1-NH2 2.66Å; E188-R338 IonicContact OE2-NH2 3.72Å
189G73.7Confident84.5Confident0 Ų055.3 Ų55.30%025%0.252CS..SBendtrans-72.314.9-179.100000117.4V184 R191 D192 R195V184-G189 PolarHBondContact O-N 2.69Å; G189-R191 PolarHBondContact O-N 3.24Å; G189-D192 PolarHBondContact O-N 2.97Å; G189-R195 WeakPolarHBondContact O-CD 3.45Å
190Q77.8Confident84.3Confident119 Ų11953.7 Ų53.756%0.55625%0.245SC*.THydrogen-bonded Turntrans50.224.4172.7-65.5-170.7-9.400117.1E188 D192 R195E188-Q190 PolarHBondContact O-N 2.91Å; Q190-D192 VanDerWaalsContact C-N 3.25Å; Q190-D192 PolarHBondContact O-N 3.31Å; Q190-R195 VanDerWaalsContact OE1-NH1 3.1Å
191R81.7Confident83.9Confident187 Ų18753.7 Ų53.771%0.70624%0.244SC*.THydrogen-bonded Turntrans62.725.5-172-48.4177.3178-173.9-1114.7Y185 G189Y185-R191 HydrophobicContact CD1-CB 4.47Å; Y185-R191 HydrophobicContact CD1-CG 4.5Å; Y185-R191 HydrophobicContact CE1-CB 3.86Å; Y185-R191 HydrophobicContact CE1-CG 4.11Å; Y185-R191 HydrophobicContact CE2-CB 4.32Å; Y185-R191 WeakPolarHBondContact CE2-O 3.45Å; Y185-R191 WeakPolarHBondContact O-CA 3.5Å; Y185-R191 PolarHBondContact O-N 3.49Å; Y185-R191 PolarHBondContact OH-O 3.03Å; G189-R191 PolarHBondContact O-N 3.24Å
192D79.7Confident83.7Confident77 Ų7753 Ų5341%0.41224%0.243SC..  trans-104.7134.2167.5169.8-129.2000110.4G189 Q190 E194 R195 T196G189-D192 PolarHBondContact O-N 2.97Å; Q190-D192 VanDerWaalsContact C-N 3.25Å; Q190-D192 PolarHBondContact O-N 3.31Å; D192-E194 PolarHBondContact OD2-N 3.32Å; D192-R195 HydrophobicContact CB-CB 4.06Å; D192-R195 WeakPolarHBondContact OD1-CB 3.46Å; D192-R195 PolarHBondContact OD1-N 2.7Å; D192-T196 VanDerWaalsContact O-CB 3.23Å; D192-T196 WeakPolarHBondContact O-CB 3.44Å; D192-T196 PolarHBondContact O-N 3.31Å; D192-T196 PolarHBondContact O-OG1 2.81Å
193E82.5Confident83.6Confident71 Ų7150.4 Ų50.433%0.33223%0.231SC..Hα-helixtrans-71.9-35.9-177.9-62.9-167.1-170.500112.5W181 Y185 R197 R239W181-E193 HydrophobicContact CH2-CB 4.1Å; W181-E193 WeakPolarHBondContact CH2-O 3.46Å; W181-E193 HydrophobicContact CZ2-CB 4.14Å; W181-E193 HydrophobicContact CZ2-CG 4.1Å; Y185-E193 HydrophobicContact CE2-CG 4.2Å; E193-R197 PolarHBondContact O-N 2.91Å; E193-R197 VanDerWaalsContact O-N 3.1Å; E193-R239 VanDerWaalsContact CD-NH2 3.35Å; E193-R239 IonicContact OE1-CZ 3.18Å; E193-R239 IonicContact OE1-NH1 2.77Å; E193-R239 PolarHBondContact OE1-NH1 2.65Å; E193-R239 IonicContact OE1-NH2 2.74Å; E193-R239 PolarHBondContact OE1-NH2 3.33Å; E193-R239 IonicContact OE2-CZ 3.37Å; E193-R239 IonicContact OE2-NH1 2.73Å; E193-R239 PolarHBondContact OE2-NH1 3.19Å; E193-R239 IonicContact OE2-NH2 3.39Å; E193-R239 PolarHBondContact OE2-NH2 2.03Å
194E77.5Confident83.6Confident119 Ų11948.9 Ų48.956%0.55622%0.224SC*.Hα-helixtrans-69.9-51.5-179.4-171-179.8153.900110.7D192 T196 R197 N198D192-E194 PolarHBondContact OD2-N 3.32Å; E194-T196 VanDerWaalsContact C-N 3.31Å; E194-T196 PolarHBondContact O-N 3.31Å; E194-R197 WeakPolarHBondContact O-CB 3.32Å; E194-R197 PolarHBondContact O-N 3.45Å; E194-R197 VanDerWaalsContact O-N 3.16Å; E194-N198 VanDerWaalsContact O-CG 3.29Å; E194-N198 PolarHBondContact O-N 3.35Å; E194-N198 PolarHBondContact O-OD1 3.27Å
195R75.6Confident83.7Confident15 Ų1548.7 Ų48.76%0.05722%0.223CC..Hα-helixtrans-55.8-44.5172-176.1-174.1172.412728.8112.4D64 R85 E188 G189 Q190 D192 R197 N198 E199D64-R195 VanDerWaalsContact CG-NH1 3.34Å; D64-R195 IonicContact OD1-CZ 3.15Å; D64-R195 IonicContact OD1-NH1 2.64Å; D64-R195 PolarHBondContact OD1-NH1 3.06Å; D64-R195 IonicContact OD2-CZ 2.91Å; D64-R195 IonicContact OD2-NH1 3.94Å; D64-R195 PolarHBondContact OD2-NH1 3.37Å; D64-R195 IonicContact OD2-NH2 2.95Å; D64-R195 PolarHBondContact OD2-NH2 3.01Å; R85-R195 VanDerWaalsContact NH2-NH2 3.14Å; E188-R195 PolarHBondContact O-NE 2.78Å; G189-R195 WeakPolarHBondContact O-CD 3.45Å; Q190-R195 VanDerWaalsContact OE1-NH1 3.1Å; D192-R195 HydrophobicContact CB-CB 4.06Å; D192-R195 WeakPolarHBondContact OD1-CB 3.46Å; D192-R195 PolarHBondContact OD1-N 2.7Å; R195-R197 VanDerWaalsContact C-N 3.28Å; R195-R197 PolarHBondContact O-N 2.95Å; R195-N198 PolarHBondContact O-N 3.18Å; R195-E199 HydrophobicContact CG-CG 4.08Å; R195-E199 IonicContact CZ-OE1 3.39Å; R195-E199 IonicContact NE-OE1 2.69Å; R195-E199 PolarHBondContact NE-OE1 2.52Å; R195-E199 VanDerWaalsContact NE-OE1 3.12Å; R195-E199 IonicContact NH2-OE1 3.77Å; R195-E199 PolarHBondContact NH2-OE1 3.28Å; R195-E199 VanDerWaalsContact O-CG 3.23Å; R195-E199 WeakPolarHBondContact O-CG 3.35Å; R195-E199 PolarHBondContact O-N 3.13Å
196T82.9Confident83.8Confident0 Ų045.6 Ų45.60%021%0.212CC..Hα-helixtrans-58.1-42.2178.6-63.30000111.7W181 V184 Y185 D192 E194 I200W181-T196 HydrophobicContact CD2-CG2 3.72Å; W181-T196 HydrophobicContact CE3-CG2 3.48Å; W181-T196 VanDerWaalsContact CE3-CG2 3.48Å; W181-T196 HydrophobicContact CG-CG2 4.45Å; W181-T196 HydrophobicContact CH2-CG2 3.95Å; W181-T196 HydrophobicContact CZ2-CG2 4.14Å; W181-T196 HydrophobicContact CZ3-CG2 3.61Å; V184-T196 HydrophobicContact CB-CG2 4.08Å; V184-T196 HydrophobicContact CG1-CG2 3.86Å; Y185-T196 VanDerWaalsContact CA-OG1 3.3Å; Y185-T196 WeakPolarHBondContact CA-OG1 3.33Å; Y185-T196 WeakPolarHBondContact CD2-OG1 3.42Å; D192-T196 VanDerWaalsContact O-CB 3.23Å; D192-T196 WeakPolarHBondContact O-CB 3.44Å; D192-T196 PolarHBondContact O-N 3.31Å; D192-T196 PolarHBondContact O-OG1 2.81Å; E194-T196 VanDerWaalsContact C-N 3.31Å; E194-T196 PolarHBondContact O-N 3.31Å; T196-I200 HydrophobicContact CG2-CD1 4.12Å; T196-I200 WeakPolarHBondContact O-CG1 3.37Å; T196-I200 PolarHBondContact O-N 3.11Å
197R83.3Confident84.2Confident80 Ų8043 Ų4330%0.30219%0.193SC..Hα-helixtrans-60.3-44.7173.2179-175.2-63.7103.64.7111.3L29 W181 E193 E194 R195 I200 L201 I235L29-R197 HydrophobicContact CD2-CG 4.3Å; W181-R197 HydrophobicContact CZ3-CB 4.38Å; E193-R197 PolarHBondContact O-N 2.91Å; E193-R197 VanDerWaalsContact O-N 3.1Å; E194-R197 WeakPolarHBondContact O-CB 3.32Å; E194-R197 PolarHBondContact O-N 3.45Å; E194-R197 VanDerWaalsContact O-N 3.16Å; R195-R197 VanDerWaalsContact C-N 3.28Å; R195-R197 PolarHBondContact O-N 2.95Å; R197-I200 PolarHBondContact O-N 3.45Å; R197-L201 HydrophobicContact CG-CD1 3.99Å; R197-L201 WeakPolarHBondContact O-CG 3.43Å; R197-L201 PolarHBondContact O-N 2.88Å; R197-I235 HydrophobicContact CG-CD1 4Å
198N82.6Confident84.8Confident22 Ų2237.7 Ų37.712%0.11817%0.169CC..Hα-helixtrans-68.9-39.3-177.5-62.7-7.2000112.5F44 L63 E194 R195 I200 L201 S202F44-N198 HydrophobicContact CD1-CB 4.02Å; F44-N198 HydrophobicContact CD2-CB 4.47Å; F44-N198 HydrophobicContact CE1-CB 3.56Å; F44-N198 WeakPolarHBondContact CE1-OD1 3.04Å; F44-N198 HydrophobicContact CE2-CB 4.09Å; F44-N198 VanDerWaalsContact CE2-O 3.26Å; F44-N198 WeakPolarHBondContact CE2-O 3.07Å; F44-N198 HydrophobicContact CG-CB 4.46Å; F44-N198 HydrophobicContact CZ-CB 3.63Å; F44-N198 WeakPolarHBondContact CZ-O 3.39Å; L63-N198 HydrophobicContact CD1-CB 4.42Å; L63-N198 HydrophobicContact CD2-CB 3.88Å; E194-N198 VanDerWaalsContact O-CG 3.29Å; E194-N198 PolarHBondContact O-N 3.35Å; E194-N198 PolarHBondContact O-OD1 3.27Å; R195-N198 PolarHBondContact O-N 3.18Å; N198-I200 VanDerWaalsContact C-N 3.34Å; N198-I200 PolarHBondContact O-N 3.42Å; N198-L201 PolarHBondContact O-N 3.18Å; N198-S202 WeakPolarHBondContact O-CB 3.37Å; N198-S202 PolarHBondContact O-N 3.03Å
199E84.3Confident85.1Confident11 Ų1136.1 Ų36.15%0.05116%0.161CC..Hα-helixtrans-62.4-39.1173.3-57.6-86.9-170.700110.8L63 K83 V184 R195 S202 L203L63-E199 HydrophobicContact CD1-CB 4.46Å; L63-E199 VanDerWaalsContact CD1-CD 3.43Å; L63-E199 HydrophobicContact CD1-CG 3.84Å; L63-E199 WeakPolarHBondContact CD1-OE2 3.4Å; K83-E199 IonicContact NZ-OE1 3.59Å; K83-E199 IonicContact NZ-OE2 2.9Å; K83-E199 PolarHBondContact NZ-OE2 2.9Å; V184-E199 HydrophobicContact CG1-CB 3.69Å; V184-E199 HydrophobicContact CG1-CG 4.35Å; R195-E199 HydrophobicContact CG-CG 4.08Å; R195-E199 IonicContact CZ-OE1 3.39Å; R195-E199 IonicContact NE-OE1 2.69Å; R195-E199 PolarHBondContact NE-OE1 2.52Å; R195-E199 VanDerWaalsContact NE-OE1 3.12Å; R195-E199 IonicContact NH2-OE1 3.77Å; R195-E199 PolarHBondContact NH2-OE1 3.28Å; R195-E199 VanDerWaalsContact O-CG 3.23Å; R195-E199 WeakPolarHBondContact O-CG 3.35Å; R195-E199 PolarHBondContact O-N 3.13Å; E199-S202 WeakPolarHBondContact O-CB 3.33Å; E199-S202 PolarHBondContact O-N 3.34Å; E199-L203 PolarHBondContact O-N 3.31Å
200I89.6Confident85.9Confident0 Ų036.5 Ų36.50%017%0.165CC..Hα-helixtrans-70.6-39175.8-67.6167.2000112.4A176 W181 V184 T196 R197 N198 L203 F204 I235A176-I200 HydrophobicContact CB-CG2 3.68Å; W181-I200 HydrophobicContact CE3-CD1 3.86Å; V184-I200 HydrophobicContact CB-CD1 4.42Å; V184-I200 HydrophobicContact CB-CG1 4.28Å; V184-I200 HydrophobicContact CG1-CG1 4.2Å; V184-I200 HydrophobicContact CG2-CD1 4.42Å; V184-I200 HydrophobicContact CG2-CG1 3.95Å; T196-I200 HydrophobicContact CG2-CD1 4.12Å; T196-I200 WeakPolarHBondContact O-CG1 3.37Å; T196-I200 PolarHBondContact O-N 3.11Å; R197-I200 PolarHBondContact O-N 3.45Å; N198-I200 VanDerWaalsContact C-N 3.34Å; N198-I200 PolarHBondContact O-N 3.42Å; I200-L203 WeakPolarHBondContact O-CB 3.26Å; I200-L203 PolarHBondContact O-N 2.74Å; I200-F204 HydrophobicContact CG2-CE1 4.22Å; I200-F204 HydrophobicContact CG2-CE2 4.02Å; I200-F204 HydrophobicContact CG2-CZ 3.83Å; I200-F204 WeakPolarHBondContact O-CG 3.44Å; I200-F204 PolarHBondContact O-N 3.02Å; I200-I235 HydrophobicContact CB-CD1 4.09Å; I200-I235 HydrophobicContact CD1-CG2 3.81Å; I200-I235 HydrophobicContact CG2-CD1 3.71Å; I200-I235 HydrophobicContact CG2-CG1 3.91Å
201L86.1Confident86.7Confident0 Ų030.9 Ų30.90%014%0.138CC..Hα-helixtrans-67.4-37.9174.8-72.6172.1000111.4F23 P40 L42 F44 R197 N198 L203 F204 N205 T233 I235F23-L201 HydrophobicContact CE1-CD2 4.28Å; P40-L201 HydrophobicContact CB-CD1 4.14Å; L42-L201 HydrophobicContact CD2-CB 4.42Å; L42-L201 HydrophobicContact CD2-CD1 3.98Å; F44-L201 HydrophobicContact CE2-CB 4.39Å; F44-L201 HydrophobicContact CZ-CB 3.82Å; F44-L201 HydrophobicContact CZ-CD1 4.3Å; R197-L201 HydrophobicContact CG-CD1 3.99Å; R197-L201 WeakPolarHBondContact O-CG 3.43Å; R197-L201 PolarHBondContact O-N 2.88Å; N198-L201 PolarHBondContact O-N 3.18Å; L201-L203 VanDerWaalsContact C-N 3.33Å; L201-L203 PolarHBondContact O-N 2.94Å; L201-F204 HydrophobicContact CD2-CD2 4.23Å; L201-F204 PolarHBondContact O-N 3.16Å; L201-N205 PolarHBondContact O-N 2.83Å; L201-T233 HydrophobicContact CD2-CG2 3.95Å; L201-I235 HydrophobicContact CD2-CD1 4.31Å; L201-I235 HydrophobicContact CG-CD1 4.18Å
202S87.7Confident87.1Confident3 Ų322.6 Ų22.62%0.02111%0.108CC..Hα-helixtrans-60.1-41.4169-178.50000112S61 N198 E199 F204 N205 N206S61-S202 WeakPolarHBondContact CB-OG 3.37Å; S61-S202 WeakPolarHBondContact OG-CB 3.2Å; S61-S202 PolarHBondContact OG-OG 3.12Å; N198-S202 WeakPolarHBondContact O-CB 3.37Å; N198-S202 PolarHBondContact O-N 3.03Å; E199-S202 WeakPolarHBondContact O-CB 3.33Å; E199-S202 PolarHBondContact O-N 3.34Å; S202-F204 PolarHBondContact O-N 3.17Å; S202-N205 WeakPolarHBondContact O-CB 3.33Å; S202-N205 PolarHBondContact O-N 2.96Å; S202-N206 WeakPolarHBondContact O-CB 3.3Å; S202-N206 PolarHBondContact O-N 3.19Å; S202-N206 PolarHBondContact O-OD1 3.33Å
203L91.6Very high87.4Confident29 Ų2920.7 Ų20.715%0.15210%0.103CC..Hα-helixtrans-59.6-46.3175.5-178.680.9000110.9L180 E199 I200 L201 N206 H207 L281 L332L180-L203 HydrophobicContact CD1-CD2 4.45Å; L180-L203 HydrophobicContact CD2-CD2 3.95Å; E199-L203 PolarHBondContact O-N 3.31Å; I200-L203 WeakPolarHBondContact O-CB 3.26Å; I200-L203 PolarHBondContact O-N 2.74Å; L201-L203 VanDerWaalsContact C-N 3.33Å; L201-L203 PolarHBondContact O-N 2.94Å; L203-N206 PolarHBondContact O-N 2.85Å; L203-H207 VanDerWaalsContact CD1-CE1 3.47Å; L203-H207 WeakPolarHBondContact CD1-CE1 3.39Å; L203-H207 WeakPolarHBondContact O-CB 3.34Å; L203-H207 PolarHBondContact O-N 3.42Å; L203-H207 PolarHBondContact O-ND1 3.09Å; L203-L281 HydrophobicContact CD2-CD2 3.83Å; L203-L281 HydrophobicContact CG-CD2 4.4Å; L203-L332 HydrophobicContact CD1-CD1 4.11Å; L203-L332 HydrophobicContact CD2-CD1 3.6Å; L203-L332 HydrophobicContact CG-CD1 4.5Å
204F92.6Very high87.7Confident0 Ų018.2 Ų18.20%09%0.092CC..Hα-helixtrans-62.3-44.9176.3-63.8-22.5000112.3F23 M174 A176 I200 L201 S202 N206 H207 I208 T233 I235 L281F23-F204 HydrophobicContact CZ-CB 4.43Å; M174-F204 HydrophobicContact CB-CD1 4.17Å; M174-F204 HydrophobicContact CB-CD2 3.89Å; M174-F204 HydrophobicContact CB-CE1 4.17Å; M174-F204 HydrophobicContact CB-CE2 3.9Å; M174-F204 HydrophobicContact CB-CG 4.02Å; M174-F204 HydrophobicContact CB-CZ 4.03Å; M174-F204 HydrophobicContact CE-CB 4.29Å; M174-F204 HydrophobicContact CE-CD1 3.7Å; M174-F204 HydrophobicContact CE-CE1 4.32Å; M174-F204 HydrophobicContact CE-CG 4.17Å; M174-F204 HydrophobicContact CG-CG 4.46Å; A176-F204 HydrophobicContact CB-CE1 4.34Å; A176-F204 HydrophobicContact CB-CZ 3.8Å; I200-F204 HydrophobicContact CG2-CE1 4.22Å; I200-F204 HydrophobicContact CG2-CE2 4.02Å; I200-F204 HydrophobicContact CG2-CZ 3.83Å; I200-F204 WeakPolarHBondContact O-CG 3.44Å; I200-F204 PolarHBondContact O-N 3.02Å; L201-F204 HydrophobicContact CD2-CD2 4.23Å; L201-F204 PolarHBondContact O-N 3.16Å; S202-F204 PolarHBondContact O-N 3.17Å; F204-N206 PolarHBondContact O-N 2.9Å; F204-H207 PolarHBondContact O-N 3.13Å; F204-I208 WeakPolarHBondContact O-CG1 3.4Å; F204-I208 PolarHBondContact O-N 2.91Å; F204-T233 HydrophobicContact CD2-CG2 3.56Å; F204-T233 HydrophobicContact CE2-CG2 3.7Å; F204-I235 HydrophobicContact CE2-CG1 4.44Å; F204-L281 HydrophobicContact CD1-CD1 4.48Å; F204-L281 HydrophobicContact CD1-CD2 3.98Å; F204-L281 HydrophobicContact CE1-CB 4.38Å; F204-L281 HydrophobicContact CE1-CD1 4.14Å; F204-L281 HydrophobicContact CE1-CD2 3.94Å; F204-L281 HydrophobicContact CE1-CG 4.35Å
205N90.1Very high88.4Confident0 Ų012.6 Ų12.60%07%0.066CC..Hα-helixtrans-53.1-55.6175.2-176.765.4000111.2A22 F23 L45 L201 S202 H207 I208 K209A22-N205 WeakPolarHBondContact CB-OD1 3.35Å; F23-N205 HydrophobicContact CE2-CB 3.97Å; F23-N205 HydrophobicContact CZ-CB 4.49Å; L45-N205 HydrophobicContact CD1-CB 3.97Å; L45-N205 HydrophobicContact CD2-CB 3.72Å; L45-N205 HydrophobicContact CG-CB 4.48Å; L201-N205 PolarHBondContact O-N 2.83Å; S202-N205 WeakPolarHBondContact O-CB 3.33Å; S202-N205 PolarHBondContact O-N 2.96Å; N205-H207 PolarHBondContact O-N 3.26Å; N205-I208 PolarHBondContact O-N 3.13Å; N205-I208 VanDerWaalsContact O-N 3.15Å; N205-K209 WeakPolarHBondContact O-CB 2.97Å; N205-K209 WeakPolarHBondContact O-CG 3.04Å; N205-K209 PolarHBondContact O-N 2.95Å
206N91.3Very high88.9Confident14 Ų1414.2 Ų14.28%0.0757%0.074CC..Hα-helixtrans-65.4-30.5-174.9-64.51.3000111.7Y59 G60 S202 L203 F204 A210 Q345Y59-N206 HydrophobicContact CD2-CB 4.25Å; Y59-N206 HydrophobicContact CE2-CB 3.97Å; Y59-N206 WeakPolarHBondContact CE2-O 3.25Å; G60-N206 WeakPolarHBondContact CA-OD1 3.16Å; S202-N206 WeakPolarHBondContact O-CB 3.3Å; S202-N206 PolarHBondContact O-N 3.19Å; S202-N206 PolarHBondContact O-OD1 3.33Å; L203-N206 PolarHBondContact O-N 2.85Å; F204-N206 PolarHBondContact O-N 2.9Å; N206-A210 WeakPolarHBondContact O-CB 3.46Å; N206-A210 PolarHBondContact O-N 2.83Å; N206-Q345 PolarHBondContact O-NE2 2.92Å; N206-Q345 VanDerWaalsContact O-NE2 3.12Å
207H94.8Very high88.8Confident2 Ų220.8 Ų20.81%0.00911%0.109CC..Hα-helixtrans-70.8-43173.6-81.373.7000112.8L203 F204 N205 V211 S344 L348L203-H207 VanDerWaalsContact CD1-CE1 3.47Å; L203-H207 WeakPolarHBondContact CD1-CE1 3.39Å; L203-H207 WeakPolarHBondContact O-CB 3.34Å; L203-H207 PolarHBondContact O-N 3.42Å; L203-H207 PolarHBondContact O-ND1 3.09Å; F204-H207 PolarHBondContact O-N 3.13Å; N205-H207 PolarHBondContact O-N 3.26Å; H207-V211 VanDerWaalsContact O-CG2 3.32Å; H207-V211 WeakPolarHBondContact O-CG2 3.22Å; H207-V211 PolarHBondContact O-N 2.56Å; H207-V211 VanDerWaalsContact O-N 3.11Å; H207-S344 PolarHBondContact CE1-OG 3.22Å; H207-S344 WeakPolarHBondContact NE2-CB 3.31Å; H207-S344 PolarHBondContact NE2-OG 3.13Å; H207-L348 HydrophobicContact CB-CD2 3.75Å
208I93.8Very high89Confident0 Ų017.9 Ų17.90%010%0.1CC..Hα-helixtrans-73.8-37.3-179.3-66.8-66.7000111.8A22 V172 M174 F204 N205 V211 N212 F228 V230 L348A22-I208 HydrophobicContact CB-CB 4.36Å; A22-I208 HydrophobicContact CB-CG2 4.08Å; V172-I208 HydrophobicContact CG2-CD1 4.4Å; M174-I208 HydrophobicContact SD-CD1 4.45Å; F204-I208 WeakPolarHBondContact O-CG1 3.4Å; F204-I208 PolarHBondContact O-N 2.91Å; N205-I208 PolarHBondContact O-N 3.13Å; N205-I208 VanDerWaalsContact O-N 3.15Å; I208-V211 PolarHBondContact O-N 3.09Å; I208-N212 WeakPolarHBondContact O-CB 3.18Å; I208-N212 PolarHBondContact O-N 3.32Å; I208-F228 HydrophobicContact CD1-CB 4.39Å; I208-F228 HydrophobicContact CG2-CB 4.22Å; I208-F228 WeakPolarHBondContact CG2-O 3.41Å; I208-V230 HydrophobicContact CB-CG2 4.5Å; I208-V230 HydrophobicContact CD1-CG2 4.39Å; I208-V230 HydrophobicContact CG1-CG2 3.68Å; I208-L348 HydrophobicContact CD1-CD2 4.43Å
209K88.3Confident89.4Confident9 Ų921.4 Ų21.44%0.03912%0.119CC..Hα-helixtrans-59.7-44.8171.8-73.4-62.2-150.7166.90112.3D19 S21 A22 E47 Y57 Y59 N205 V211 N212 A213D19-K209 IonicContact OD1-NZ 2.59Å; D19-K209 WeakPolarHBondContact OD2-CE 2.99Å; D19-K209 IonicContact OD2-NZ 2.75Å; D19-K209 PolarHBondContact OD2-NZ 3.27Å; S21-K209 PolarHBondContact OG-NZ 3.07Å; A22-K209 HydrophobicContact CB-CD 4.36Å; A22-K209 HydrophobicContact CB-CG 4.3Å; E47-K209 IonicContact OE2-NZ 3.04Å; E47-K209 PolarHBondContact OE2-NZ 3.05Å; Y57-K209 WeakPolarHBondContact OH-CD 3.27Å; Y57-K209 PolarHBondContact OH-NZ 2.96Å; Y59-K209 HydrophobicContact CD1-CB 3.89Å; Y59-K209 HydrophobicContact CD2-CB 3.58Å; Y59-K209 HydrophobicContact CD2-CG 4.07Å; Y59-K209 HydrophobicContact CE1-CB 4.01Å; Y59-K209 HydrophobicContact CE2-CB 3.76Å; Y59-K209 HydrophobicContact CG-CB 3.66Å; Y59-K209 HydrophobicContact CG-CG 4Å; N205-K209 WeakPolarHBondContact O-CB 2.97Å; N205-K209 WeakPolarHBondContact O-CG 3.04Å; N205-K209 PolarHBondContact O-N 2.95Å; K209-V211 PolarHBondContact O-N 3.14Å; K209-N212 PolarHBondContact O-N 3.02Å; K209-A213 PolarHBondContact O-N 3.42Å
210A90.6Very high89.9Confident9 Ų920.9 Ų20.97%0.07412%0.117CC..Hα-helixtrans-61.4-42.5175.200000112.6Y59 N206 A213 I214 Q345Y59-A210 WeakPolarHBondContact OH-CB 3.21Å; N206-A210 WeakPolarHBondContact O-CB 3.46Å; N206-A210 PolarHBondContact O-N 2.83Å; A210-A213 PolarHBondContact O-N 3.4Å; A210-I214 WeakPolarHBondContact O-CG1 3.36Å; A210-I214 PolarHBondContact O-N 3.46Å; A210-Q345 HydrophobicContact CB-CB 3.66Å; A210-Q345 HydrophobicContact CB-CG 3.53Å
211V94.6Very high90.2Very high0 Ų024.5 Ų24.50%014%0.136CC..Hα-helixtrans-64.4-42.6176170.60000111.1H207 I208 K209 I214 Y215 F228 L348 A349 I352H207-V211 VanDerWaalsContact O-CG2 3.32Å; H207-V211 WeakPolarHBondContact O-CG2 3.22Å; H207-V211 PolarHBondContact O-N 2.56Å; H207-V211 VanDerWaalsContact O-N 3.11Å; I208-V211 PolarHBondContact O-N 3.09Å; K209-V211 PolarHBondContact O-N 3.14Å; V211-I214 PolarHBondContact O-N 3.42Å; V211-Y215 HydrophobicContact CG1-CD2 3.7Å; V211-Y215 HydrophobicContact CG1-CE2 3.97Å; V211-Y215 HydrophobicContact CG1-CG 4.49Å; V211-Y215 WeakPolarHBondContact O-CD2 3.4Å; V211-Y215 PolarHBondContact O-N 2.03Å; V211-F228 HydrophobicContact CG1-CD2 3.48Å; V211-F228 VanDerWaalsContact CG1-CD2 3.48Å; V211-F228 HydrophobicContact CG1-CE2 3.61Å; V211-F228 HydrophobicContact CG1-CG 4.16Å; V211-F228 HydrophobicContact CG1-CZ 4.35Å; V211-L348 HydrophobicContact CG2-CB 4.24Å; V211-L348 HydrophobicContact CG2-CD2 3.88Å; V211-L348 HydrophobicContact CG2-CG 3.92Å; V211-A349 HydrophobicContact CG2-CB 4.29Å; V211-I352 HydrophobicContact CG1-CD1 3.89Å; V211-I352 HydrophobicContact CG2-CD1 4.18Å
212N89.8Confident90.2Very high13 Ų1327.1 Ų27.17%0.0716%0.163CC..Hα-helixtrans-62.6-43.2177.4-73.7-9.7000111.8I208 K209 I214 Y215 E216 F228I208-N212 WeakPolarHBondContact O-CB 3.18Å; I208-N212 PolarHBondContact O-N 3.32Å; K209-N212 PolarHBondContact O-N 3.02Å; N212-I214 PolarHBondContact O-N 3.02Å; N212-I214 VanDerWaalsContact O-N 3.1Å; N212-Y215 PolarHBondContact O-N 3.23Å; N212-E216 HydrophobicContact CB-CG 4.36Å; N212-E216 VanDerWaalsContact O-CB 3.27Å; N212-E216 WeakPolarHBondContact O-CB 3.39Å; N212-E216 WeakPolarHBondContact O-CG 3.27Å; N212-E216 PolarHBondContact O-N 2.83Å; N212-F228 PolarHBondContact ND2-O 3.36Å; N212-F228 WeakPolarHBondContact OD1-CB 3.01Å; N212-F228 WeakPolarHBondContact OD1-CD2 2.96Å; N212-F228 PolarHBondContact OD1-N 2.87Å; N212-F228 PolarHBondContact OD1-O 3.44Å
213A85.1Confident90.4Very high37 Ų3727 Ų2731%0.30616%0.162SC..Hα-helixtrans-57.3-26.9176.100000113.5K209 A210 N217K209-A213 PolarHBondContact O-N 3.42Å; A210-A213 PolarHBondContact O-N 3.4Å; A213-N217 PolarHBondContact O-ND2 3.5Å
214I90.4Very high90.1Very high20 Ų2028.9 Ų28.910%0.10318%0.178CC..Hα-helixtrans-86.1-53.4175-64.1168000111.3A210 V211 N212 T218 L346 A349 I376 F392A210-I214 WeakPolarHBondContact O-CG1 3.36Å; A210-I214 PolarHBondContact O-N 3.46Å; V211-I214 PolarHBondContact O-N 3.42Å; N212-I214 PolarHBondContact O-N 3.02Å; N212-I214 VanDerWaalsContact O-N 3.1Å; I214-T218 WeakPolarHBondContact O-CB 3.36Å; I214-T218 PolarHBondContact O-N 3.37Å; I214-T218 VanDerWaalsContact O-N 3.17Å; I214-T218 PolarHBondContact O-OG1 3.37Å; I214-L346 HydrophobicContact CD1-CD2 3.75Å; I214-A349 HydrophobicContact CD1-CB 3.89Å; I214-I376 HydrophobicContact CD1-CD1 4.16Å; I214-I376 HydrophobicContact CG2-CD1 3.46Å; I214-I376 VanDerWaalsContact CG2-CD1 3.46Å; I214-F392 HydrophobicContact CG2-CD2 4.15Å; I214-F392 HydrophobicContact CG2-CE2 3.7Å
215Y92.3Very high89.7Confident0 Ų029.9 Ų29.90%019%0.188CC..Hα-helixtrans-77.9-30.6-168.7-83.5-105.7000113.8V211 N212 F220 I226 F228 A349 I352 G353 F356 F392V211-Y215 HydrophobicContact CG1-CD2 3.7Å; V211-Y215 HydrophobicContact CG1-CE2 3.97Å; V211-Y215 HydrophobicContact CG1-CG 4.49Å; V211-Y215 WeakPolarHBondContact O-CD2 3.4Å; V211-Y215 PolarHBondContact O-N 2.03Å; N212-Y215 PolarHBondContact O-N 3.23Å; Y215-F220 HydrophobicContact CD1-CE2 4.1Å; Y215-F220 AromaticContact CD1-CZ 3.87Å; Y215-F220 HydrophobicContact CD1-CZ 3.87Å; Y215-F220 HydrophobicContact CE1-CZ 4.23Å; Y215-I226 CarbonylContact C-O 3.55Å; Y215-I226 VanDerWaalsContact C-O 3.24Å; Y215-I226 WeakPolarHBondContact CB-O 3Å; Y215-I226 HydrophobicContact CD1-CG2 4.19Å; Y215-F228 AromaticContact CD1-CE2 3.77Å; Y215-F228 HydrophobicContact CD1-CE2 3.77Å; Y215-F228 AromaticContact CD1-CZ 3.98Å; Y215-F228 HydrophobicContact CD1-CZ 3.98Å; Y215-F228 HydrophobicContact CD2-CE2 4.02Å; Y215-F228 HydrophobicContact CE1-CE2 4.28Å; Y215-F228 HydrophobicContact CE1-CZ 4.11Å; Y215-F228 AromaticContact CG-CE2 3.62Å; Y215-F228 HydrophobicContact CG-CE2 3.62Å; Y215-F228 HydrophobicContact CG-CZ 4.26Å; Y215-A349 HydrophobicContact CE2-CB 4.25Å; Y215-A349 PolarHBondContact OH-O 2.94Å; Y215-I352 HydrophobicContact CE1-CG2 4.1Å; Y215-I352 HydrophobicContact CE2-CG2 4.29Å; Y215-I352 VanDerWaalsContact OH-C 3.28Å; Y215-I352 WeakPolarHBondContact OH-CG2 3.35Å; Y215-G353 VanDerWaalsContact OH-CA 3.27Å; Y215-G353 WeakPolarHBondContact OH-CA 3.44Å; Y215-G353 PolarHBondContact OH-N 3.16Å; Y215-F356 HydrophobicContact CE1-CD1 4.27Å; Y215-F356 HydrophobicContact CE1-CD2 4.47Å; Y215-F356 HydrophobicContact CE1-CE1 4.35Å; Y215-F356 HydrophobicContact CE1-CG 4.33Å; Y215-F392 HydrophobicContact CD1-CE2 4.44Å; Y215-F392 HydrophobicContact CD2-CE2 4.09Å; Y215-F392 HydrophobicContact CD2-CZ 4.46Å; Y215-F392 HydrophobicContact CE1-CE2 4.11Å; Y215-F392 HydrophobicContact CE1-CZ 4.15Å; Y215-F392 AromaticContact CE2-CE2 3.73Å; Y215-F392 HydrophobicContact CE2-CE2 3.73Å; Y215-F392 AromaticContact CE2-CZ 3.65Å; Y215-F392 HydrophobicContact CE2-CZ 3.65Å; Y215-F392 HydrophobicContact CG-CE2 4.44Å; Y215-F392 AromaticContact CZ-CE2 3.74Å; Y215-F392 AromaticContact CZ-CZ 3.47Å; Y215-F392 VanDerWaalsContact CZ-CZ 3.47Å; Y215-F392 WeakPolarHBondContact OH-CZ 3.48Å
216E85.5Confident89.7Confident50 Ų5029.9 Ų29.923%0.23419%0.188CC..THydrogen-bonded Turntrans-69.1-42.1177.1-67.3-174.2-16600110.9N212 T218 G225 I226 N227 R428N212-E216 HydrophobicContact CB-CG 4.36Å; N212-E216 VanDerWaalsContact O-CB 3.27Å; N212-E216 WeakPolarHBondContact O-CB 3.39Å; N212-E216 WeakPolarHBondContact O-CG 3.27Å; N212-E216 PolarHBondContact O-N 2.83Å; E216-T218 VanDerWaalsContact C-N 3.32Å; E216-T218 PolarHBondContact O-N 2.88Å; E216-G225 PolarHBondContact O-N 3.24Å; E216-I226 WeakPolarHBondContact CA-O 3.32Å; E216-I226 VanDerWaalsContact CG-O 3.31Å; E216-I226 WeakPolarHBondContact CG-O 3.34Å; E216-I226 PolarHBondContact N-O 2.88Å; E216-N227 HydrophobicContact CG-CB 3.72Å; E216-N227 WeakPolarHBondContact OE1-CB 3.31Å; E216-R428 IonicContact OE1-NH1 2.94Å; E216-R428 PolarHBondContact OE1-NH1 3.1Å; E216-R428 IonicContact OE2-CZ 3.27Å; E216-R428 IonicContact OE2-NH1 2.7Å; E216-R428 PolarHBondContact OE2-NH1 3.44Å; E216-R428 IonicContact OE2-NH2 3.49Å
217N79.8Confident89.7Confident138 Ų13829.5 Ų29.574%0.73819%0.186SC*.THydrogen-bonded Turntrans-77.4-12.3179.4-69.7-38.2000113.8A213A213-N217 PolarHBondContact O-ND2 3.5Å
218T87.4Confident89.6Confident19 Ų1929.4 Ų29.412%0.11719%0.185CC..  trans-85.9124.5177.2-61.60000111.4I214 E216 F220 F392 I397I214-T218 WeakPolarHBondContact O-CB 3.36Å; I214-T218 PolarHBondContact O-N 3.37Å; I214-T218 VanDerWaalsContact O-N 3.17Å; I214-T218 PolarHBondContact O-OG1 3.37Å; E216-T218 VanDerWaalsContact C-N 3.32Å; E216-T218 PolarHBondContact O-N 2.88Å; T218-F220 HydrophobicContact CG2-CD1 3.93Å; T218-F220 HydrophobicContact CG2-CD2 4.21Å; T218-F220 HydrophobicContact CG2-CE1 3.49Å; T218-F220 VanDerWaalsContact CG2-CE1 3.49Å; T218-F220 HydrophobicContact CG2-CE2 3.79Å; T218-F220 HydrophobicContact CG2-CG 4.28Å; T218-F220 HydrophobicContact CG2-CZ 3.42Å; T218-F220 VanDerWaalsContact CG2-CZ 3.42Å; T218-F220 PolarHBondContact O-N 2.98Å; T218-F392 HydrophobicContact CG2-CD2 4.13Å; T218-I397 HydrophobicContact CG2-CD1 4.38Å; T218-I397 HydrophobicContact CG2-CG1 4.12Å
219N91.8Very high89.5Confident96 Ų9630.1 Ų30.151%0.51319%0.19SC..  trans-88.1100.7173-175.4-5.6000111.1N221 G222N219-N221 PolarHBondContact O-N 2.82Å; N219-G222 WeakPolarHBondContact OD1-CA 3.33Å; N219-G222 PolarHBondContact OD1-N 3.49Å
220F95.9Very high89.5Confident0 Ų029.7 Ų29.70%019%0.188CC..BIsolated β-bridgetrans-79.970.6175.6-58.6-76000111.2Y215 T218 G222 I223 I226 F392 I400 S401 L404Y215-F220 HydrophobicContact CD1-CE2 4.1Å; Y215-F220 AromaticContact CD1-CZ 3.87Å; Y215-F220 HydrophobicContact CD1-CZ 3.87Å; Y215-F220 HydrophobicContact CE1-CZ 4.23Å; T218-F220 HydrophobicContact CG2-CD1 3.93Å; T218-F220 HydrophobicContact CG2-CD2 4.21Å; T218-F220 HydrophobicContact CG2-CE1 3.49Å; T218-F220 VanDerWaalsContact CG2-CE1 3.49Å; T218-F220 HydrophobicContact CG2-CE2 3.79Å; T218-F220 HydrophobicContact CG2-CG 4.28Å; T218-F220 HydrophobicContact CG2-CZ 3.42Å; T218-F220 VanDerWaalsContact CG2-CZ 3.42Å; T218-F220 PolarHBondContact O-N 2.98Å; F220-G222 PolarHBondContact O-N 3.45Å; F220-I223 HydrophobicContact CB-CB 4.26Å; F220-I223 WeakPolarHBondContact CB-O 3.26Å; F220-I223 PolarHBondContact N-O 3.33Å; F220-I223 PolarHBondContact O-N 2.9Å; F220-I223 VanDerWaalsContact O-N 3.12Å; F220-I226 HydrophobicContact CD2-CG1 4.22Å; F220-I226 HydrophobicContact CE2-CG1 4.4Å; F220-F392 HydrophobicContact CE1-CD2 4.22Å; F220-F392 HydrophobicContact CZ-CD2 4.15Å; F220-F392 HydrophobicContact CZ-CE2 4.25Å; F220-I400 HydrophobicContact CD1-CB 3.85Å; F220-I400 HydrophobicContact CD1-CG2 3.42Å; F220-I400 VanDerWaalsContact CD1-CG2 3.42Å; F220-I400 HydrophobicContact CE1-CB 3.98Å; F220-I400 HydrophobicContact CE1-CD1 3.79Å; F220-I400 HydrophobicContact CE1-CG1 4.49Å; F220-I400 HydrophobicContact CE1-CG2 3.55Å; F220-I400 HydrophobicContact CG-CG2 3.99Å; F220-I400 HydrophobicContact CZ-CG2 4.21Å; F220-S401 WeakPolarHBondContact CA-OG 3.28Å; F220-S401 PolarHBondContact O-OG 2.82Å; F220-L404 HydrophobicContact CB-CD1 3.99Å; F220-L404 HydrophobicContact CD2-CD1 4.04Å; F220-L404 HydrophobicContact CG-CD1 4Å
221N94.3Very high89.1Confident75 Ų7530.6 Ų30.640%0.40119%0.191SC..THydrogen-bonded Turntrans4852178.3-69.4-32.6000113.5N219 N398 S401 R405N219-N221 PolarHBondContact O-N 2.82Å; N221-N398 PolarHBondContact ND2-OD1 3.05Å; N221-S401 WeakPolarHBondContact CB-OG 3.27Å; N221-S401 PolarHBondContact ND2-OG 3.06Å; N221-R405 PolarHBondContact O-NH2 3.45Å
222G87.4Confident88.3Confident55 Ų5534.4 Ų34.457%0.56721%0.205SC*.THydrogen-bonded Turntrans97.82.1-177.900000114.9N219 F220N219-G222 WeakPolarHBondContact OD1-CA 3.33Å; N219-G222 PolarHBondContact OD1-N 3.49Å; F220-G222 PolarHBondContact O-N 3.45Å
223I90.2Very high87.9Confident0 Ų033.8 Ų33.80%020%0.202CC..BIsolated β-bridgetrans-114.9103.8173.7-54.6168.8000108L164 F220 I226 L404 R405 L408L164-I223 HydrophobicContact CD1-CD1 3.92Å; L164-I223 HydrophobicContact CD1-CG1 4.04Å; F220-I223 HydrophobicContact CB-CB 4.26Å; F220-I223 WeakPolarHBondContact CB-O 3.26Å; F220-I223 PolarHBondContact N-O 3.33Å; F220-I223 PolarHBondContact O-N 2.9Å; F220-I223 VanDerWaalsContact O-N 3.12Å; I223-I226 HydrophobicContact CG2-CD1 4.06Å; I223-I226 HydrophobicContact CG2-CG1 4.29Å; I223-L404 HydrophobicContact CD1-CB 3.88Å; I223-L404 HydrophobicContact CG2-CD1 4.3Å; I223-R405 HydrophobicContact CD1-CG 3.73Å; I223-L408 HydrophobicContact CD1-CD1 4.27Å; I223-L408 HydrophobicContact CG2-CD1 3.88Å
224S86.4Confident87.9Confident70 Ų7032.5 Ų32.549%0.4919%0.19SC..  trans-115170.117854.80000112R168R168-S224 WeakPolarHBondContact CD-O 3.34Å; R168-S224 PolarHBondContact NE-O 3.49Å
225G84.2Confident87.6Confident20 Ų2032.7 Ų32.721%0.20619%0.191CC..  trans73.523.2174.100000114.7R168 E216 N227R168-G225 VanDerWaalsContact CB-O 3.27Å; R168-G225 WeakPolarHBondContact CB-O 3.26Å; E216-G225 PolarHBondContact O-N 3.24Å; G225-N227 PolarHBondContact O-N 3.31Å
226I90.7Very high87.3Confident0 Ų033.4 Ų33.40%019%0.194CC..  trans-67.6122.2175-65.3-69000108.9Y215 E216 F220 I223 F228 F356 L404 F425Y215-I226 CarbonylContact C-O 3.55Å; Y215-I226 VanDerWaalsContact C-O 3.24Å; Y215-I226 WeakPolarHBondContact CB-O 3Å; Y215-I226 HydrophobicContact CD1-CG2 4.19Å; E216-I226 WeakPolarHBondContact CA-O 3.32Å; E216-I226 VanDerWaalsContact CG-O 3.31Å; E216-I226 WeakPolarHBondContact CG-O 3.34Å; E216-I226 PolarHBondContact N-O 2.88Å; F220-I226 HydrophobicContact CD2-CG1 4.22Å; F220-I226 HydrophobicContact CE2-CG1 4.4Å; I223-I226 HydrophobicContact CG2-CD1 4.06Å; I223-I226 HydrophobicContact CG2-CG1 4.29Å; I226-F228 HydrophobicContact CG2-CE2 4.23Å; I226-F228 HydrophobicContact CG2-CZ 4.4Å; I226-F356 HydrophobicContact CG2-CE1 3.82Å; I226-F356 HydrophobicContact CG2-CZ 4.03Å; I226-L404 HydrophobicContact CD1-CD1 4.28Å; I226-L404 HydrophobicContact CD1-CD2 4.23Å; I226-L404 HydrophobicContact CG1-CD1 4.25Å; I226-F425 HydrophobicContact CD1-CE1 4.19Å
227N90.3Very high87.3Confident6 Ų631.6 Ų31.63%0.03219%0.186CC..EExtended strand (participates in β ladder)trans-133.5164.8-178.680.6-53.7000113R168 T169 C170 E216 G225R168-N227 PolarHBondContact O-N 3.47Å; R168-N227 VanDerWaalsContact O-N 3.15Å; T169-N227 CarbonylContact C-O 3.15Å; T169-N227 WeakPolarHBondContact CA-O 3.42Å; T169-N227 WeakPolarHBondContact CA-OD1 3.23Å; T169-N227 VanDerWaalsContact CB-OD1 3.28Å; T169-N227 WeakPolarHBondContact CB-OD1 3.44Å; T169-N227 PolarHBondContact OG1-OD1 2.88Å; C170-N227 PolarHBondContact N-O 3.46Å; E216-N227 HydrophobicContact CG-CB 3.72Å; E216-N227 WeakPolarHBondContact OE1-CB 3.31Å; G225-N227 PolarHBondContact O-N 3.31Å
228F93.9Very high87.4Confident0 Ų029.3 Ų29.30%017%0.174CC..EExtended strand (participates in β ladder)trans-125141.5-176.8-59.5-95.7000110.5C170 V172 I208 V211 N212 Y215 I226 L277 I352 F356C170-F228 HydrophobicContact CB-CD1 3.68Å; C170-F228 HydrophobicContact CB-CE1 3.78Å; C170-F228 HydrophobicContact CB-CG 4.47Å; C170-F228 WeakPolarHBondContact O-CA 3.18Å; V172-F228 HydrophobicContact CG2-CB 4.13Å; V172-F228 HydrophobicContact CG2-CD1 3.86Å; V172-F228 HydrophobicContact CG2-CG 4.48Å; I208-F228 HydrophobicContact CD1-CB 4.39Å; I208-F228 HydrophobicContact CG2-CB 4.22Å; I208-F228 WeakPolarHBondContact CG2-O 3.41Å; V211-F228 HydrophobicContact CG1-CD2 3.48Å; V211-F228 VanDerWaalsContact CG1-CD2 3.48Å; V211-F228 HydrophobicContact CG1-CE2 3.61Å; V211-F228 HydrophobicContact CG1-CG 4.16Å; V211-F228 HydrophobicContact CG1-CZ 4.35Å; N212-F228 PolarHBondContact ND2-O 3.36Å; N212-F228 WeakPolarHBondContact OD1-CB 3.01Å; N212-F228 WeakPolarHBondContact OD1-CD2 2.96Å; N212-F228 PolarHBondContact OD1-N 2.87Å; N212-F228 PolarHBondContact OD1-O 3.44Å; Y215-F228 AromaticContact CD1-CE2 3.77Å; Y215-F228 HydrophobicContact CD1-CE2 3.77Å; Y215-F228 AromaticContact CD1-CZ 3.98Å; Y215-F228 HydrophobicContact CD1-CZ 3.98Å; Y215-F228 HydrophobicContact CD2-CE2 4.02Å; Y215-F228 HydrophobicContact CE1-CE2 4.28Å; Y215-F228 HydrophobicContact CE1-CZ 4.11Å; Y215-F228 AromaticContact CG-CE2 3.62Å; Y215-F228 HydrophobicContact CG-CE2 3.62Å; Y215-F228 HydrophobicContact CG-CZ 4.26Å; I226-F228 HydrophobicContact CG2-CE2 4.23Å; I226-F228 HydrophobicContact CG2-CZ 4.4Å; F228-L277 HydrophobicContact CE1-CD1 4.22Å; F228-I352 HydrophobicContact CE1-CD1 4.35Å; F228-I352 HydrophobicContact CE1-CG2 3.65Å; F228-I352 HydrophobicContact CE2-CG2 4.4Å; F228-I352 HydrophobicContact CZ-CG2 3.45Å; F228-I352 VanDerWaalsContact CZ-CG2 3.45Å; F228-F356 AromaticContact CE1-CE2 3.63Å; F228-F356 HydrophobicContact CE1-CE2 3.63Å; F228-F356 AromaticContact CE1-CZ 3.78Å; F228-F356 HydrophobicContact CE1-CZ 3.78Å; F228-F356 HydrophobicContact CE2-CZ 4.5Å; F228-F356 HydrophobicContact CZ-CE1 4.42Å; F228-F356 AromaticContact CZ-CE2 3.5Å; F228-F356 HydrophobicContact CZ-CE2 3.5Å; F228-F356 VanDerWaalsContact CZ-CE2 3.5Å; F228-F356 AromaticContact CZ-CZ 3.42Å; F228-F356 HydrophobicContact CZ-CZ 3.42Å; F228-F356 VanDerWaalsContact CZ-CZ 3.42Å
229V91Very high87.1Confident16 Ų1634.5 Ų34.510%0.09719%0.191CC..EExtended strand (participates in β ladder)trans-137.1138.2173.9-60.20000110A22 T169 C170 T171 V172 Q231A22-V229 CarbonylContact O-C 3.44Å; A22-V229 WeakPolarHBondContact O-CA 3.49Å; T169-V229 HydrophobicContact CG2-CB 4.35Å; T169-V229 HydrophobicContact CG2-CG1 3.84Å; T169-V229 HydrophobicContact CG2-CG2 3.65Å; C170-V229 PolarHBondContact O-N 2.92Å; T171-V229 CarbonylContact C-O 3.51Å; T171-V229 WeakPolarHBondContact CA-O 3.06Å; T171-V229 HydrophobicContact CG2-CG2 4Å; V172-V229 PolarHBondContact N-O 3.48Å; V229-Q231 PolarHBondContact O-N 3.35Å
230V88.3Confident86.4Confident0 Ų030.2 Ų30.20%017%0.169CC..EExtended strand (participates in β ladder)trans-78.2108.5176.6-1750000109A22 F23 S24 H27 V172 M174 I208 R232 T233A22-V230 WeakPolarHBondContact O-CG2 3.43Å; A22-V230 PolarHBondContact O-N 3.32Å; F23-V230 WeakPolarHBondContact CA-O 3.46Å; F23-V230 HydrophobicContact CD1-CB 3.66Å; F23-V230 HydrophobicContact CD1-CG1 3.88Å; F23-V230 HydrophobicContact CD1-CG2 4.4Å; F23-V230 HydrophobicContact CE1-CB 3.98Å; F23-V230 HydrophobicContact CE1-CG1 3.95Å; F23-V230 HydrophobicContact CE1-CG2 4.35Å; F23-V230 HydrophobicContact CG-CB 4.22Å; S24-V230 PolarHBondContact N-O 3.35Å; H27-V230 PolarHBondContact CD2-O 2.9Å; V172-V230 CarbonylContact O-C 3.54Å; V172-V230 WeakPolarHBondContact O-CA 3.32Å; M174-V230 HydrophobicContact CB-CG1 4.19Å; M174-V230 HydrophobicContact CG-CG1 3.93Å; M174-V230 HydrophobicContact CG-CG2 3.83Å; I208-V230 HydrophobicContact CB-CG2 4.5Å; I208-V230 HydrophobicContact CD1-CG2 4.39Å; I208-V230 HydrophobicContact CG1-CG2 3.68Å; V230-R232 VanDerWaalsContact CG1-O 3.31Å; V230-R232 WeakPolarHBondContact CG1-O 3.42Å; V230-T233 HydrophobicContact CG1-CG2 3.61Å
231Q81.1Confident85.7Confident28 Ų2832.1 Ų32.113%0.13118%0.182CC..EExtended strand (participates in β ladder)trans-90.8-20.9178-170.4-179.514.100112.3S24 D26 H27 V28 T171 V172 V229 F275S24-Q231 WeakPolarHBondContact OG-CA 3.48Å; D26-Q231 PolarHBondContact OD2-NE2 2.82Å; H27-Q231 WeakPolarHBondContact CA-O 3.49Å; V28-Q231 PolarHBondContact N-O 2.89Å; T171-Q231 HydrophobicContact CG2-CB 4.21Å; T171-Q231 PolarHBondContact OG1-OE1 3.39Å; T171-Q231 VanDerWaalsContact OG1-OE1 3.08Å; V172-Q231 PolarHBondContact O-N 3.44Å; V229-Q231 PolarHBondContact O-N 3.35Å; Q231-F275 HydrophobicContact CB-CD1 4.19Å; Q231-F275 HydrophobicContact CB-CE1 4.18Å; Q231-F275 HydrophobicContact CG-CE1 4.24Å
232R78.5Confident84.4Confident80 Ų8031.9 Ų31.930%0.30218%0.184SC..EExtended strand (participates in β ladder)trans-148.9148.5175.7-168.9173-176.8138.7-1.3111V28 D30 Y173 M174 V230 F275V28-R232 HydrophobicContact CB-CG 4.46Å; V28-R232 CarbonylContact O-C 3.45Å; V28-R232 VanDerWaalsContact O-CA 3.29Å; V28-R232 WeakPolarHBondContact O-CA 3.16Å; V28-R232 WeakPolarHBondContact O-CG 3.25Å; D30-R232 VanDerWaalsContact CG-NE 3.3Å; D30-R232 IonicContact OD1-CZ 3.4Å; D30-R232 IonicContact OD1-NE 3.78Å; D30-R232 PolarHBondContact OD1-NE 3.46Å; D30-R232 VanDerWaalsContact OD1-NE 3.14Å; D30-R232 IonicContact OD1-NH2 2.71Å; D30-R232 PolarHBondContact OD1-NH2 3.38Å; D30-R232 IonicContact OD2-CZ 4Å; D30-R232 IonicContact OD2-NE 3.32Å; D30-R232 PolarHBondContact OD2-NE 3.08Å; D30-R232 IonicContact OD2-NH2 3.41Å; D30-R232 PolarHBondContact OD2-NH2 3.1Å; Y173-R232 WeakPolarHBondContact CA-O 3.09Å; Y173-R232 HydrophobicContact CD2-CB 3.61Å; Y173-R232 HydrophobicContact CD2-CG 3.73Å; Y173-R232 WeakPolarHBondContact CD2-O 3.42Å; Y173-R232 HydrophobicContact CE2-CB 4.23Å; Y173-R232 HydrophobicContact CE2-CG 3.81Å; Y173-R232 HydrophobicContact CG-CB 4.23Å; M174-R232 PolarHBondContact N-O 2.59Å; V230-R232 VanDerWaalsContact CG1-O 3.31Å; V230-R232 WeakPolarHBondContact CG1-O 3.42Å; R232-F275 HydrophobicContact CB-CE1 3.79Å; R232-F275 HydrophobicContact CB-CZ 3.8Å; R232-F275 HydrophobicContact CG-CZ 4.38Å
233T82.3Confident83.1Confident0 Ų035.7 Ų35.70%020%0.202CC..EExtended strand (participates in β ladder)trans-128.6145.3170.444.80000111.5F23 H27 V28 L29 D30 M174 L201 F204 V230F23-T233 HydrophobicContact CE1-CG2 4.11Å; H27-T233 PolarHBondContact NE2-OG1 3.38Å; V28-T233 PolarHBondContact O-N 2.87Å; L29-T233 WeakPolarHBondContact CA-O 3.49Å; L29-T233 VanDerWaalsContact CD1-OG1 3.29Å; L29-T233 WeakPolarHBondContact CD1-OG1 3.42Å; D30-T233 PolarHBondContact N-O 3.5Å; M174-T233 HydrophobicContact CB-CG2 4.27Å; M174-T233 CarbonylContact O-C 3.53Å; M174-T233 VanDerWaalsContact O-CA 3.24Å; M174-T233 WeakPolarHBondContact O-CA 3.48Å; L201-T233 HydrophobicContact CD2-CG2 3.95Å; F204-T233 HydrophobicContact CD2-CG2 3.56Å; F204-T233 HydrophobicContact CE2-CG2 3.7Å; V230-T233 HydrophobicContact CG1-CG2 3.61Å
234T83.6Confident81.6Confident9 Ų942 Ų426%0.05523%0.234CC..EExtended strand (participates in β ladder)trans-136.7129.8167.4-56.90000109.3D30 Y173 M174 Q175 A176 F236D30-T234 HydrophobicContact CB-CG2 4.08Å; D30-T234 WeakPolarHBondContact CB-OG1 3.28Å; D30-T234 PolarHBondContact OD2-OG1 2.04Å; D30-T234 VanDerWaalsContact OD2-OG1 3.13Å; Y173-T234 VanDerWaalsContact CE2-OG1 3.25Å; Y173-T234 WeakPolarHBondContact CE2-OG1 3.18Å; Y173-T234 WeakPolarHBondContact OH-CB 3.02Å; Y173-T234 PolarHBondContact OH-OG1 2.8Å; M174-T234 PolarHBondContact O-N 2.84Å; Q175-T234 CarbonylContact C-O 3.56Å; Q175-T234 VanDerWaalsContact CA-O 3.28Å; Q175-T234 WeakPolarHBondContact CA-O 2.94Å; A176-T234 PolarHBondContact N-O 3.43Å; T234-F236 HydrophobicContact CG2-CD1 4.16Å; T234-F236 HydrophobicContact CG2-CD2 4.29Å; T234-F236 HydrophobicContact CG2-CE1 3.64Å; T234-F236 HydrophobicContact CG2-CE2 3.77Å; T234-F236 HydrophobicContact CG2-CG 4.46Å; T234-F236 HydrophobicContact CG2-CZ 3.41Å; T234-F236 VanDerWaalsContact CG2-CZ 3.41Å
235I85.3Confident80.2Confident24 Ų2442.1 Ų42.112%0.12323%0.232CC..EExtended strand (participates in β ladder)trans-119.5107.9-179.9-61.2172.5000107.3L29 A176 W181 R197 I200 L201 F204L29-I235 HydrophobicContact CD1-CD1 4.22Å; L29-I235 HydrophobicContact CD1-CG1 4.3Å; A176-I235 HydrophobicContact CB-CG1 4.36Å; A176-I235 HydrophobicContact CB-CG2 4.41Å; W181-I235 HydrophobicContact CD2-CG2 4.47Å; W181-I235 HydrophobicContact CE3-CG2 3.39Å; W181-I235 HydrophobicContact CZ3-CG2 3.78Å; R197-I235 HydrophobicContact CG-CD1 4Å; I200-I235 HydrophobicContact CB-CD1 4.09Å; I200-I235 HydrophobicContact CD1-CG2 3.81Å; I200-I235 HydrophobicContact CG2-CD1 3.71Å; I200-I235 HydrophobicContact CG2-CG1 3.91Å; L201-I235 HydrophobicContact CD2-CD1 4.31Å; L201-I235 HydrophobicContact CG-CD1 4.18Å; F204-I235 HydrophobicContact CE2-CG1 4.44Å
236F85.8Confident78.7Confident16 Ų1646.3 Ų46.37%0.0725%0.25CC..  trans-83.8124.3178.8-64.3-67.7000109.8Q175 A176 D177 Q178 W181 T234 N251 F253Q175-F236 HydrophobicContact CB-CE2 4.47Å; A176-F236 WeakPolarHBondContact O-CD2 3.36Å; A176-F236 PolarHBondContact O-N 3.11Å; D177-F236 CarbonylContact C-O 3.2Å; Q178-F236 WeakPolarHBondContact CA-O 3.11Å; Q178-F236 PolarHBondContact N-O 3.38Å; W181-F236 VanDerWaalsContact CB-O 3.28Å; W181-F236 WeakPolarHBondContact CB-O 3.49Å; T234-F236 HydrophobicContact CG2-CD1 4.16Å; T234-F236 HydrophobicContact CG2-CD2 4.29Å; T234-F236 HydrophobicContact CG2-CE1 3.64Å; T234-F236 HydrophobicContact CG2-CE2 3.77Å; T234-F236 HydrophobicContact CG2-CG 4.46Å; T234-F236 HydrophobicContact CG2-CZ 3.41Å; T234-F236 VanDerWaalsContact CG2-CZ 3.41Å; F236-N251 WeakPolarHBondContact CB-ND2 3.09Å; F236-N251 HydrophobicContact CD1-CB 3.52Å; F236-N251 HydrophobicContact CE1-CB 3.89Å; F236-N251 HydrophobicContact CG-CB 4.06Å; F236-F253 AromaticContact CD2-CD2 3.9Å; F236-F253 HydrophobicContact CD2-CD2 3.9Å; F236-F253 HydrophobicContact CD2-CE2 4.2Å; F236-F253 AromaticContact CE2-CD2 3.9Å; F236-F253 HydrophobicContact CE2-CD2 3.9Å; F236-F253 AromaticContact CE2-CE2 3.79Å; F236-F253 HydrophobicContact CE2-CE2 3.79Å
237D84.6Confident76.9Confident11 Ų1150.6 Ų50.66%0.05929%0.285CS..  trans-98.3-178.2174.469.57.1000111.6H32 Q178 W181 R239 S240H32-D237 IonicContact CD2-OD1 3.21Å; Q178-D237 WeakPolarHBondContact CB-O 3.42Å; W181-D237 HydrophobicContact CD2-CB 3.87Å; W181-D237 HydrophobicContact CG-CB 4Å; W181-D237 HydrophobicContact CZ2-CB 4.15Å; D237-R239 PolarHBondContact O-N 2.84Å; D237-R239 WeakPolarHBondContact OD1-CA 2.92Å; D237-R239 WeakPolarHBondContact OD1-CB 2.98Å; D237-R239 PolarHBondContact OD1-N 2.9Å; D237-R239 IonicContact OD2-CZ 2.71Å; D237-R239 IonicContact OD2-NE 3.66Å; D237-R239 PolarHBondContact OD2-NE 2.04Å; D237-R239 IonicContact OD2-NH2 3.31Å; D237-R239 PolarHBondContact OD2-NH2 2.02Å; D237-S240 WeakPolarHBondContact O-CB 3.41Å; D237-S240 PolarHBondContact O-N 2.86Å; D237-S240 PolarHBondContact O-OG 3.24Å; D237-S240 PolarHBondContact OD1-N 2.88Å
238N82.2Confident75Confident90 Ų9055.9 Ų55.948%0.48132%0.318SS..G310 helixtrans-66.6-20.4175.7-71.2-10.3000113.6
239R80.7Confident73.2Confident128 Ų12863.4 Ų63.448%0.48335%0.353SS..G310 helixtrans-79.7-22.6177.8-59.3175.6-68.7-141.8-6.1111.7H32 E193 D237 C241H32-R239 WeakPolarHBondContact NE2-CA 3.42Å; H32-R239 WeakPolarHBondContact NE2-CB 3.43Å; H32-R239 PolarHBondContact NE2-O 3.39Å; E193-R239 VanDerWaalsContact CD-NH2 3.35Å; E193-R239 IonicContact OE1-CZ 3.18Å; E193-R239 IonicContact OE1-NH1 2.77Å; E193-R239 PolarHBondContact OE1-NH1 2.65Å; E193-R239 IonicContact OE1-NH2 2.74Å; E193-R239 PolarHBondContact OE1-NH2 3.33Å; E193-R239 IonicContact OE2-CZ 3.37Å; E193-R239 IonicContact OE2-NH1 2.73Å; E193-R239 PolarHBondContact OE2-NH1 3.19Å; E193-R239 IonicContact OE2-NH2 3.39Å; E193-R239 PolarHBondContact OE2-NH2 2.03Å; D237-R239 PolarHBondContact O-N 2.84Å; D237-R239 WeakPolarHBondContact OD1-CA 2.92Å; D237-R239 WeakPolarHBondContact OD1-CB 2.98Å; D237-R239 PolarHBondContact OD1-N 2.9Å; D237-R239 IonicContact OD2-CZ 2.71Å; D237-R239 IonicContact OD2-NE 3.66Å; D237-R239 PolarHBondContact OD2-NE 2.04Å; D237-R239 IonicContact OD2-NH2 3.31Å; D237-R239 PolarHBondContact OD2-NH2 2.02Å; R239-C241 PolarHBondContact O-N 3.42Å
240S78.5Confident72Confident7 Ų764.7 Ų64.75%0.04937%0.37CS..G310 helixtrans-67.5-8.9177.976.80000114.3H32 D237 P242 N251H32-S240 WeakPolarHBondContact NE2-CA 3.27Å; H32-S240 PolarHBondContact NE2-N 2.94Å; D237-S240 WeakPolarHBondContact O-CB 3.41Å; D237-S240 PolarHBondContact O-N 2.86Å; D237-S240 PolarHBondContact O-OG 3.24Å; D237-S240 PolarHBondContact OD1-N 2.88Å; S240-P242 WeakPolarHBondContact O-CD 3.48Å; S240-N251 WeakPolarHBondContact O-CB 3.36Å; S240-N251 PolarHBondContact OG-ND2 2.81Å
241C79.5Confident71.6Confident40 Ų4065 Ų6527%0.2737%0.371SS..  trans-103.785.5177.6-700000112.2R239 N251 C254R239-C241 PolarHBondContact O-N 3.42Å; C241-N251 PolarHBondContact SG-ND2 2.82Å; C241-C254 WeakPolarHBondContact CA-SG 3.2Å; C241-C254 HydrophobicContact CB-CB 3.81Å; C241-C254 WeakPolarHBondContact CB-SG 3.22Å; C241-C254 WeakPolarHBondContact SG-CA 3.45Å; C241-C254 WeakPolarHBondContact SG-CB 3.25Å; C241-C254 CovalentContact SG-SG 2.04Å; C241-C254 PolarHBondContact SG-SG 3.41Å
242P68.3Low71.7Confident69 Ų6965 Ų6545%0.44837%0.374SS..  trans-68.5153172.530.9-36.5000111.1S240 I244S240-P242 WeakPolarHBondContact O-CD 3.48Å; P242-I244 WeakPolarHBondContact CG-O 3.16Å; P242-I244 PolarHBondContact O-N 2.86Å
243S60.5Low72.3Confident135 Ų13561.2 Ų61.294%0.94436%0.359SS*.SBendtrans-62.2-7.2174.6-45.80000114.6
244I58.4Low72.6Confident132 Ų13262.2 Ų62.268%0.67737%0.366SS*.SBendtrans-128.9100.3175-55.9177.3000107.5P242 N246P242-I244 WeakPolarHBondContact CG-O 3.16Å; P242-I244 PolarHBondContact O-N 2.86Å; I244-N246 PolarHBondContact O-N 3.05Å
245V55.6Low72.7Confident73 Ų7367.8 Ų67.844%0.44239%0.391SS..  trans-77.9104-178.5-175.70000110A247V245-A247 PolarHBondContact O-N 3.34Å
246N54.5Low72.8Confident108 Ų10871.8 Ų71.858%0.57841%0.41SS*.  trans-79106170-81.5-28.2000109.8I244 T248 H249I244-N246 PolarHBondContact O-N 3.05Å; N246-T248 PolarHBondContact O-N 3.15Å; N246-H249 CarbonylContact O-C 3.47Å; N246-H249 PolarHBondContact O-N 3.1Å
247A51.6Low72.8Confident90 Ų9078.7 Ų78.774%0.74445%0.448SS*.THydrogen-bonded Turntrans-57.5-14-173.300000116.2V245V245-A247 PolarHBondContact O-N 3.34Å
248T51.8Low73Confident118 Ų11879 Ų7972%0.72445%0.449SS*.THydrogen-bonded Turntrans-103.1-19.6177.953.90000114.5N246N246-T248 PolarHBondContact O-N 3.15Å
249H54.9Low73.3Confident157 Ų15778.9 Ų78.973%0.72745%0.449SS*.SBendtrans-144.3105.4-176.4-61127.2000110.4N246N246-H249 CarbonylContact O-C 3.47Å; N246-H249 PolarHBondContact O-N 3.1Å
250G66.5Low73.8Confident44 Ų4473.2 Ų73.245%0.45443%0.428SS..SBendtrans152.3-166.7177.300000113.9P252 K270G250-P252 WeakPolarHBondContact O-CD 3.31Å; G250-K270 PolarHBondContact O-NZ 3.22Å
251N80Confident74.4Confident5 Ų574.2 Ų74.23%0.02744%0.435CS..  trans-77117.9166.8-179.71.7000109.5Q178 F236 S240 C241 F253 C254Q178-N251 PolarHBondContact OE1-ND2 3.05Å; F236-N251 WeakPolarHBondContact CB-ND2 3.09Å; F236-N251 HydrophobicContact CD1-CB 3.52Å; F236-N251 HydrophobicContact CE1-CB 3.89Å; F236-N251 HydrophobicContact CG-CB 4.06Å; S240-N251 WeakPolarHBondContact O-CB 3.36Å; S240-N251 PolarHBondContact OG-ND2 2.81Å; C241-N251 PolarHBondContact SG-ND2 2.82Å; N251-F253 VanDerWaalsContact C-N 3.33Å; N251-F253 WeakPolarHBondContact OD1-CB 3.36Å; N251-F253 WeakPolarHBondContact OD1-CD2 3.13Å; N251-F253 PolarHBondContact OD1-N 2.58Å; N251-C254 PolarHBondContact O-SG 3.23Å
252P83.4Confident75Confident29 Ų2975.9 Ų75.919%0.18844%0.442CS..THydrogen-bonded Turntrans-80.9-14.1177.635.2-35.8000112.7G250 C254 L266G250-P252 WeakPolarHBondContact O-CD 3.31Å; P252-C254 PolarHBondContact O-N 2.89Å; P252-L266 HydrophobicContact CB-CB 4.32Å; P252-L266 HydrophobicContact CB-CD2 4.33Å; P252-L266 WeakPolarHBondContact O-CD1 3.36Å
253F89.6Confident76.3Confident0 Ų072.6 Ų72.60%042%0.42CS..THydrogen-bonded Turntrans-91.98.6-168.9-53.4-63.7000114D177 Q178 F236 N251 E255 Y263 L266 N267 A280 R284D177-F253 HydrophobicContact CB-CB 3.93Å; D177-F253 HydrophobicContact CB-CD2 4.21Å; D177-F253 HydrophobicContact CB-CG 4.23Å; Q178-F253 PolarHBondContact NE2-O 2.86Å; Q178-F253 PolarHBondContact OE1-O 2.95Å; F236-F253 AromaticContact CD2-CD2 3.9Å; F236-F253 HydrophobicContact CD2-CD2 3.9Å; F236-F253 HydrophobicContact CD2-CE2 4.2Å; F236-F253 AromaticContact CE2-CD2 3.9Å; F236-F253 HydrophobicContact CE2-CD2 3.9Å; F236-F253 AromaticContact CE2-CE2 3.79Å; F236-F253 HydrophobicContact CE2-CE2 3.79Å; N251-F253 VanDerWaalsContact C-N 3.33Å; N251-F253 WeakPolarHBondContact OD1-CB 3.36Å; N251-F253 WeakPolarHBondContact OD1-CD2 3.13Å; N251-F253 PolarHBondContact OD1-N 2.58Å; F253-E255 VanDerWaalsContact C-N 3.28Å; F253-E255 PolarHBondContact O-N 3.08Å; F253-Y263 HydrophobicContact CB-CE2 3.99Å; F253-Y263 HydrophobicContact CD1-CD2 4.02Å; F253-Y263 HydrophobicContact CD1-CE1 4.21Å; F253-Y263 AromaticContact CD1-CE2 3.44Å; F253-Y263 HydrophobicContact CD1-CE2 3.44Å; F253-Y263 VanDerWaalsContact CD1-CE2 3.44Å; F253-Y263 AromaticContact CD1-CZ 3.53Å; F253-Y263 HydrophobicContact CE1-CE1 4.2Å; F253-Y263 HydrophobicContact CE1-CE2 4.22Å; F253-Y263 AromaticContact CE1-CZ 3.95Å; F253-Y263 AromaticContact CG-CE2 3.99Å; F253-Y263 HydrophobicContact CG-CE2 3.99Å; F253-L266 HydrophobicContact CD1-CB 4.06Å; F253-L266 HydrophobicContact CD1-CD1 4.49Å; F253-L266 HydrophobicContact CE1-CB 3.93Å; F253-N267 HydrophobicContact CE1-CB 4.16Å; F253-N267 HydrophobicContact CZ-CB 4.05Å; F253-A280 HydrophobicContact CE1-CB 4.31Å; F253-A280 HydrophobicContact CE2-CB 4.31Å; F253-A280 HydrophobicContact CZ-CB 3.78Å; F253-R284 PolarHBondContact O-NH2 3.45Å
254C88.6Confident77.9Confident22 Ų2266.1 Ų66.115%0.14938%0.375CS..  trans-62.8-26.3-170.1-690000115.8C241 N251 P252 E256C241-C254 WeakPolarHBondContact CA-SG 3.2Å; C241-C254 HydrophobicContact CB-CB 3.81Å; C241-C254 WeakPolarHBondContact CB-SG 3.22Å; C241-C254 WeakPolarHBondContact SG-CA 3.45Å; C241-C254 WeakPolarHBondContact SG-CB 3.25Å; C241-C254 CovalentContact SG-SG 2.04Å; C241-C254 PolarHBondContact SG-SG 3.41Å; N251-C254 PolarHBondContact O-SG 3.23Å; P252-C254 PolarHBondContact O-N 2.89Å; C254-E256 PolarHBondContact O-N 2.67Å
255E87.4Confident79.5Confident125 Ų12561.2 Ų61.258%0.58435%0.35SS*.  trans-62.4134.6-178.5-69.9-61.4164.700112F253 V258 R284F253-E255 VanDerWaalsContact C-N 3.28Å; F253-E255 PolarHBondContact O-N 3.08Å; E255-V258 HydrophobicContact CB-CG2 3.48Å; E255-V258 VanDerWaalsContact CB-CG2 3.48Å; E255-V258 WeakPolarHBondContact O-CG2 3.38Å; E255-R284 PolarHBondContact O-NH1 2.98Å; E255-R284 PolarHBondContact O-NH2 2.59Å
256E85.9Confident81.3Confident109 Ų10959.1 Ų59.151%0.50934%0.337SS..SBendtrans-69.9-42.4-175-80.5-68.2157.400112.2K179 C254 R284K179-E256 VanDerWaalsContact CE-CD 3.5Å; K179-E256 WeakPolarHBondContact CE-OE1 3.32Å; K179-E256 WeakPolarHBondContact CE-OE2 3.25Å; K179-E256 IonicContact NZ-OE1 2.82Å; K179-E256 PolarHBondContact NZ-OE1 2.81Å; K179-E256 IonicContact NZ-OE2 2.7Å; K179-E256 PolarHBondContact NZ-OE2 3.22Å; C254-E256 PolarHBondContact O-N 2.67Å; E256-R284 PolarHBondContact O-NH1 2.81Å
257N86.5Confident83.1Confident161 Ų16154 Ų5486%0.86131%0.309SS*.SBendtrans-116.394-175.3-63.1-58.6000110.3
258V88.1Confident85.1Confident16 Ų1649.7 Ų49.710%0.09727%0.274CS..  trans-122.9128.4-179.2-1710000108.8E255 N262 Y263 L266E255-V258 HydrophobicContact CB-CG2 3.48Å; E255-V258 VanDerWaalsContact CB-CG2 3.48Å; E255-V258 WeakPolarHBondContact O-CG2 3.38Å; V258-N262 HydrophobicContact CG1-CB 3.85Å; V258-Y263 HydrophobicContact CB-CD2 4.36Å; V258-Y263 HydrophobicContact CG1-CD2 4.22Å; V258-L266 HydrophobicContact CG1-CD1 3.95Å
259D89.4Confident86.9Confident89 Ų8947.1 Ų47.148%0.47626%0.255SS..  trans-71.4158.9172.571.287.7000111.6S261 N262 Y263D259-S261 VanDerWaalsContact C-N 3.26Å; D259-S261 PolarHBondContact O-N 2.89Å; D259-S261 WeakPolarHBondContact OD1-CA 3.33Å; D259-S261 WeakPolarHBondContact OD1-CB 3.44Å; D259-S261 PolarHBondContact OD1-N 2.87Å; D259-N262 PolarHBondContact O-N 3.5Å; D259-N262 PolarHBondContact OD1-N 2.82Å; D259-N262 WeakPolarHBondContact OD2-CB 3.37Å; D259-Y263 WeakPolarHBondContact O-CB 3.36Å; D259-Y263 PolarHBondContact O-N 3.17Å
260V91.1Very high88.1Confident8 Ų842.4 Ų42.45%0.04823%0.232CC..Hα-helixtrans-58.4-34.2-17668.20000113.4L264 F286 T290 L293 I329V260-L264 PolarHBondContact O-N 2.63Å; V260-L264 VanDerWaalsContact O-N 3.09Å; V260-F286 HydrophobicContact CB-CB 4.31Å; V260-F286 HydrophobicContact CB-CD1 3.9Å; V260-F286 HydrophobicContact CB-CD2 4.29Å; V260-F286 HydrophobicContact CB-CE1 4.25Å; V260-F286 HydrophobicContact CB-CG 3.93Å; V260-F286 HydrophobicContact CG2-CD1 4.41Å; V260-F286 HydrophobicContact CG2-CD2 3.97Å; V260-F286 HydrophobicContact CG2-CE2 4.12Å; V260-F286 HydrophobicContact CG2-CG 4.13Å; V260-F286 HydrophobicContact CG2-CZ 4.42Å; V260-T290 HydrophobicContact CG1-CG2 4.34Å; V260-T290 HydrophobicContact CG2-CG2 3.91Å; V260-L293 HydrophobicContact CG1-CD2 4.34Å; V260-L293 HydrophobicContact CG2-CB 3.85Å; V260-L293 HydrophobicContact CG2-CD2 4.13Å; V260-I329 HydrophobicContact CG2-CD1 3.66Å; V260-I329 VanDerWaalsContact O-CD1 3.27Å; V260-I329 WeakPolarHBondContact O-CD1 3.45Å
261S91Very high89Confident28 Ų2844.3 Ų44.320%0.19623%0.232CC..Hα-helixtrans-76.3-40.4-178.9-630000111.6D259 Y263 N265D259-S261 VanDerWaalsContact C-N 3.26Å; D259-S261 PolarHBondContact O-N 2.89Å; D259-S261 WeakPolarHBondContact OD1-CA 3.33Å; D259-S261 WeakPolarHBondContact OD1-CB 3.44Å; D259-S261 PolarHBondContact OD1-N 2.87Å; S261-Y263 VanDerWaalsContact C-N 3.35Å; S261-N265 PolarHBondContact O-N 3.43Å; S261-N265 PolarHBondContact O-ND2 2.71Å
262N91.8Very high89.4Confident75 Ų7544.1 Ų44.140%0.40123%0.231SC..Hα-helixtrans-67.4-37.2172.9-168.226.5000111.1V258 D259 L264 N265 L266V258-N262 HydrophobicContact CG1-CB 3.85Å; D259-N262 PolarHBondContact O-N 3.5Å; D259-N262 PolarHBondContact OD1-N 2.82Å; D259-N262 WeakPolarHBondContact OD2-CB 3.37Å; N262-L264 PolarHBondContact O-N 3.18Å; N262-N265 CarbonylContact O-C 3.57Å; N262-N265 WeakPolarHBondContact O-CA 3.26Å; N262-N265 WeakPolarHBondContact O-CB 3.42Å; N262-N265 PolarHBondContact O-N 3.17Å; N262-N265 VanDerWaalsContact O-N 3.1Å; N262-L266 WeakPolarHBondContact O-CG 3Å; N262-L266 PolarHBondContact O-N 3.15Å
263Y94.8Very high89.6Confident0 Ų043.9 Ų43.90%023%0.23CC..Hα-helixtrans-63.1-41.4176.7-163.2-93.7000112.5D177 F253 V258 D259 S261 L266 N267 A280 T282 F286 I329D177-Y263 WeakPolarHBondContact CB-OH 3.16Å; D177-Y263 VanDerWaalsContact CG-OH 3.29Å; D177-Y263 PolarHBondContact OD2-OH 2.93Å; D177-Y263 VanDerWaalsContact OD2-OH 3.12Å; F253-Y263 HydrophobicContact CB-CE2 3.99Å; F253-Y263 HydrophobicContact CD1-CD2 4.02Å; F253-Y263 HydrophobicContact CD1-CE1 4.21Å; F253-Y263 AromaticContact CD1-CE2 3.44Å; F253-Y263 HydrophobicContact CD1-CE2 3.44Å; F253-Y263 VanDerWaalsContact CD1-CE2 3.44Å; F253-Y263 AromaticContact CD1-CZ 3.53Å; F253-Y263 HydrophobicContact CE1-CE1 4.2Å; F253-Y263 HydrophobicContact CE1-CE2 4.22Å; F253-Y263 AromaticContact CE1-CZ 3.95Å; F253-Y263 AromaticContact CG-CE2 3.99Å; F253-Y263 HydrophobicContact CG-CE2 3.99Å; V258-Y263 HydrophobicContact CB-CD2 4.36Å; V258-Y263 HydrophobicContact CG1-CD2 4.22Å; D259-Y263 WeakPolarHBondContact O-CB 3.36Å; D259-Y263 PolarHBondContact O-N 3.17Å; S261-Y263 VanDerWaalsContact C-N 3.35Å; Y263-L266 PolarHBondContact O-N 3.17Å; Y263-N267 PolarHBondContact O-N 3.27Å; Y263-A280 HydrophobicContact CE1-CB 4.28Å; Y263-T282 HydrophobicContact CE1-CG2 4.08Å; Y263-T282 WeakPolarHBondContact OH-CB 2.98Å; Y263-F286 AromaticContact CD1-CZ 3.94Å; Y263-F286 HydrophobicContact CD1-CZ 3.94Å; Y263-F286 HydrophobicContact CG-CE1 4.34Å; Y263-F286 AromaticContact CG-CZ 4Å; Y263-F286 HydrophobicContact CG-CZ 4Å; Y263-I329 HydrophobicContact CD1-CB 4.04Å; Y263-I329 HydrophobicContact CD1-CD1 3.65Å; Y263-I329 HydrophobicContact CD1-CG1 4.44Å; Y263-I329 HydrophobicContact CD1-CG2 3.78Å; Y263-I329 HydrophobicContact CE1-CB 4.31Å; Y263-I329 HydrophobicContact CE1-CG2 4.06Å; Y263-I329 HydrophobicContact CG-CD1 4.34Å
264L95.3Very high89.2Confident0 Ų049.8 Ų49.80%026%0.261CS..Hα-helixtrans-64.4-39.7170.9176.260.5000111.6V260 N262 L266 N267 S268 L293 W295 I329 P768V260-L264 PolarHBondContact O-N 2.63Å; V260-L264 VanDerWaalsContact O-N 3.09Å; N262-L264 PolarHBondContact O-N 3.18Å; L264-L266 PolarHBondContact O-N 3.02Å; L264-N267 PolarHBondContact O-N 2.75Å; L264-S268 WeakPolarHBondContact O-CB 3.38Å; L264-S268 PolarHBondContact O-N 2.92Å; L264-S268 PolarHBondContact O-OG 2.97Å; L264-L293 HydrophobicContact CB-CD2 4.42Å; L264-L293 HydrophobicContact CD2-CB 4.36Å; L264-L293 HydrophobicContact CD2-CD2 4.06Å; L264-L293 HydrophobicContact CD2-CG 3.77Å; L264-W295 HydrophobicContact CD2-CD2 4.32Å; L264-W295 HydrophobicContact CD2-CG 4.37Å; L264-W295 HydrophobicContact CD2-CZ2 4.4Å; L264-I329 HydrophobicContact CB-CD1 3.98Å; L264-I329 HydrophobicContact CB-CG1 4.23Å; L264-I329 HydrophobicContact CB-CG2 4.36Å; L264-I329 HydrophobicContact CD1-CG2 4.1Å; L264-P768 HydrophobicContact CD2-CB 4.04Å
265N92.7Very high89.2Confident29 Ų2949.3 Ų49.316%0.15526%0.256CS..Hα-helixtrans-61.5-40.7175-86-70.9000112.4S261 N262 N267 S268 I269 R323S261-N265 PolarHBondContact O-N 3.43Å; S261-N265 PolarHBondContact O-ND2 2.71Å; N262-N265 CarbonylContact O-C 3.57Å; N262-N265 WeakPolarHBondContact O-CA 3.26Å; N262-N265 WeakPolarHBondContact O-CB 3.42Å; N262-N265 PolarHBondContact O-N 3.17Å; N262-N265 VanDerWaalsContact O-N 3.1Å; N265-N267 PolarHBondContact O-N 3.12Å; N265-S268 CarbonylContact O-C 3.6Å; N265-S268 WeakPolarHBondContact O-CA 3.48Å; N265-S268 WeakPolarHBondContact O-CB 3.29Å; N265-S268 PolarHBondContact O-N 2.93Å; N265-I269 WeakPolarHBondContact O-CG1 3.46Å; N265-I269 PolarHBondContact O-N 3.32Å; N265-R323 PolarHBondContact OD1-NE 3.43Å; N265-R323 PolarHBondContact OD1-NH2 3.28Å; N265-R323 VanDerWaalsContact OD1-NH2 3.07Å
266L92.4Very high89.6Confident29 Ų2943.4 Ų43.415%0.15223%0.229CC..Hα-helixtrans-59.9-42.8175.4-70.2170.3000112P252 F253 V258 N262 Y263 L264 S268P252-L266 HydrophobicContact CB-CB 4.32Å; P252-L266 HydrophobicContact CB-CD2 4.33Å; P252-L266 WeakPolarHBondContact O-CD1 3.36Å; F253-L266 HydrophobicContact CD1-CB 4.06Å; F253-L266 HydrophobicContact CD1-CD1 4.49Å; F253-L266 HydrophobicContact CE1-CB 3.93Å; V258-L266 HydrophobicContact CG1-CD1 3.95Å; N262-L266 WeakPolarHBondContact O-CG 3Å; N262-L266 PolarHBondContact O-N 3.15Å; Y263-L266 PolarHBondContact O-N 3.17Å; L264-L266 PolarHBondContact O-N 3.02Å; L266-S268 VanDerWaalsContact C-N 3.31Å; L266-S268 PolarHBondContact O-N 3.43Å
267N93.1Very high90.1Very high0 Ų038.2 Ų38.20%020%0.204CC..Hα-helixtrans-63.1-39.3171.2-173.117.7000111.3Q175 F253 Y263 L264 N265 I269 H272 A278 A280 G328 I329Q175-N267 PolarHBondContact NE2-OD1 3.35Å; F253-N267 HydrophobicContact CE1-CB 4.16Å; F253-N267 HydrophobicContact CZ-CB 4.05Å; Y263-N267 PolarHBondContact O-N 3.27Å; L264-N267 PolarHBondContact O-N 2.75Å; N265-N267 PolarHBondContact O-N 3.12Å; N267-I269 VanDerWaalsContact C-N 3.34Å; N267-I269 PolarHBondContact O-N 3.23Å; N267-H272 PolarHBondContact O-NE2 2.93Å; N267-H272 PolarHBondContact OD1-NE2 2.64Å; N267-A278 PolarHBondContact ND2-O 2.93Å; N267-A280 HydrophobicContact CB-CB 4.41Å; N267-G328 PolarHBondContact ND2-O 3.42Å; N267-I329 HydrophobicContact CB-CG2 4.24Å
268S93.9Very high90.5Very high0 Ų030.5 Ų30.50%016%0.163CC..Hα-helixtrans-73.4-14.9-176.2-51.80000115.2L264 N265 L266 K270 W295 R323 S324 T327L264-S268 WeakPolarHBondContact O-CB 3.38Å; L264-S268 PolarHBondContact O-N 2.92Å; L264-S268 PolarHBondContact O-OG 2.97Å; N265-S268 CarbonylContact O-C 3.6Å; N265-S268 WeakPolarHBondContact O-CA 3.48Å; N265-S268 WeakPolarHBondContact O-CB 3.29Å; N265-S268 PolarHBondContact O-N 2.93Å; L266-S268 VanDerWaalsContact C-N 3.31Å; L266-S268 PolarHBondContact O-N 3.43Å; S268-K270 VanDerWaalsContact C-N 3.32Å; S268-K270 PolarHBondContact O-N 2.7Å; S268-W295 PolarHBondContact OG-NE1 3.43Å; S268-R323 CarbonylContact O-C 3.58Å; S268-R323 WeakPolarHBondContact O-CA 2.93Å; S268-S324 WeakPolarHBondContact CA-O 3.36Å; S268-S324 WeakPolarHBondContact CB-O 3.4Å; S268-S324 PolarHBondContact O-N 2.82Å; S268-T327 PolarHBondContact OG-OG1 3.05Å
269I88.2Confident91Very high64 Ų6429.8 Ų29.833%0.32816%0.159SC..THydrogen-bonded Turntrans-72-23.9179.7-75.6163.4000112.5N265 N267 Y311N265-I269 WeakPolarHBondContact O-CG1 3.46Å; N265-I269 PolarHBondContact O-N 3.32Å; N267-I269 VanDerWaalsContact C-N 3.34Å; N267-I269 PolarHBondContact O-N 3.23Å; I269-Y311 WeakPolarHBondContact O-CE2 3.28Å; I269-Y311 PolarHBondContact O-OH 3.22Å
270K80.1Confident91.3Very high57 Ų5725.5 Ų25.525%0.24814%0.136CC..SBendtrans-80155.1178.8-69.6-177.1176.9-178.20111.6G250 S268 H272 S324G250-K270 PolarHBondContact O-NZ 3.22Å; S268-K270 VanDerWaalsContact C-N 3.32Å; S268-K270 PolarHBondContact O-N 2.7Å; K270-H272 PolarHBondContact O-N 2.62Å; K270-S324 WeakPolarHBondContact O-CB 3.49Å; K270-S324 PolarHBondContact O-OG 3.36Å
271N85.5Confident91.6Very high84 Ų8425.1 Ų25.145%0.44913%0.134SC..  trans-81.4105.3175.6179.43.5000110.5S273 Y311 S324N271-S273 VanDerWaalsContact OD1-CB 3.24Å; N271-S273 WeakPolarHBondContact OD1-CB 3.37Å; N271-S273 PolarHBondContact OD1-N 3.2Å; N271-S273 VanDerWaalsContact OD1-N 3.08Å; N271-S273 PolarHBondContact OD1-OG 3.28Å; N271-Y311 HydrophobicContact CB-CD1 3.71Å; N271-Y311 HydrophobicContact CB-CD2 4.11Å; N271-Y311 HydrophobicContact CB-CE1 4.02Å; N271-Y311 HydrophobicContact CB-CE2 4.41Å; N271-Y311 HydrophobicContact CB-CG 3.74Å; N271-Y311 WeakPolarHBondContact OD1-CB 3.36Å; N271-S324 WeakPolarHBondContact CA-OG 3.34Å
272H88.6Confident91.9Very high2 Ų223.8 Ų23.81%0.00912%0.124CC..  trans-10618.9-179.1-58.6-52.4000112.8Y173 N267 K270 L274 F275 A278 S324 N326 T327Y173-H272 AromaticContact CD1-CE1 3.71Å; Y173-H272 AromaticContact CD1-ND1 3.5Å; Y173-H272 AromaticContact CE1-CE1 3.65Å; Y173-H272 AromaticContact CE1-ND1 3.77Å; N267-H272 PolarHBondContact O-NE2 2.93Å; N267-H272 PolarHBondContact OD1-NE2 2.64Å; K270-H272 PolarHBondContact O-N 2.62Å; H272-L274 PolarHBondContact O-N 3.46Å; H272-F275 HydrophobicContact CB-CD2 4.42Å; H272-F275 PolarHBondContact O-N 3.24Å; H272-A278 HydrophobicContact CB-CB 3.84Å; H272-A278 VanDerWaalsContact CG-CB 3.44Å; H272-S324 PolarHBondContact N-OG 2.95Å; H272-N326 WeakPolarHBondContact CB-OD1 3.48Å; H272-N326 PolarHBondContact O-ND2 3.01Å; H272-N326 VanDerWaalsContact O-ND2 3.09Å; H272-T327 WeakPolarHBondContact CD2-CG2 3.32Å
273S87.8Confident92.1Very high24 Ų2422.6 Ų22.617%0.16811%0.114CC..THydrogen-bonded Turntrans-64.9-10.2-173.6-51.40000114.8N271 Y311 R422N271-S273 VanDerWaalsContact OD1-CB 3.24Å; N271-S273 WeakPolarHBondContact OD1-CB 3.37Å; N271-S273 PolarHBondContact OD1-N 3.2Å; N271-S273 VanDerWaalsContact OD1-N 3.08Å; N271-S273 PolarHBondContact OD1-OG 3.28Å; S273-Y311 VanDerWaalsContact OG-CB 3.28Å; S273-Y311 WeakPolarHBondContact OG-CB 3.47Å; S273-Y311 PolarHBondContact OG-N 3.17Å; S273-R422 PolarHBondContact O-NH1 3.29Å; S273-R422 PolarHBondContact O-NH2 3.15Å; S273-R422 VanDerWaalsContact O-NH2 3.1Å
274L80.7Confident92Very high123 Ų12323.4 Ų23.464%0.64412%0.118SC*.THydrogen-bonded Turntrans-82.5-22.9174.9-66.1177.2000112.6H272H272-L274 PolarHBondContact O-N 3.46Å
275F89.2Confident91.9Very high13 Ų1326 Ų266%0.05713%0.131CC..SBendtrans-104.1153.8-173.6-48.9-70000111.1Y173 Q231 R232 H272 L277 N326Y173-F275 HydrophobicContact CD1-CD2 4.13Å; Y173-F275 AromaticContact CD1-CE2 3.93Å; Y173-F275 HydrophobicContact CD1-CE2 3.93Å; Y173-F275 HydrophobicContact CG-CD2 4.17Å; Y173-F275 AromaticContact CG-CE2 3.99Å; Y173-F275 HydrophobicContact CG-CE2 3.99Å; Y173-F275 HydrophobicContact CG-CZ 4.36Å; Q231-F275 HydrophobicContact CB-CD1 4.19Å; Q231-F275 HydrophobicContact CB-CE1 4.18Å; Q231-F275 HydrophobicContact CG-CE1 4.24Å; R232-F275 HydrophobicContact CB-CE1 3.79Å; R232-F275 HydrophobicContact CB-CZ 3.8Å; R232-F275 HydrophobicContact CG-CZ 4.38Å; H272-F275 HydrophobicContact CB-CD2 4.42Å; H272-F275 PolarHBondContact O-N 3.24Å; F275-L277 WeakPolarHBondContact CB-O 3.31Å; F275-N326 PolarHBondContact O-ND2 3.25Å; F275-N326 VanDerWaalsContact O-ND2 3.09Å
276C94.7Very high91.8Very high0 Ų025 Ų250%013%0.125CC..SBendtrans-67.2-43.1168.3173.80000110.8C170 T171 C308 C424C170-C276 HydrophobicContact CB-CB 3.84Å; C170-C276 WeakPolarHBondContact CB-SG 3.35Å; C170-C276 WeakPolarHBondContact SG-CB 3.18Å; C170-C276 CovalentContact SG-SG 2.04Å; C170-C276 PolarHBondContact SG-SG 2.76Å; T171-C276 WeakPolarHBondContact O-CA 3.38Å; T171-C276 VanDerWaalsContact O-CB 3.26Å; T171-C276 WeakPolarHBondContact O-CB 3.35Å; T171-C276 PolarHBondContact O-N 2.91Å; T171-C276 PolarHBondContact OG1-N 2.88Å; C276-C308 PolarHBondContact O-N 3.44Å; C276-C308 VanDerWaalsContact O-N 3.13Å; C276-C424 WeakPolarHBondContact CA-SG 3.43Å; C276-C424 VanDerWaalsContact CB-SG 3.52Å
277L97.7Very high91.4Very high0 Ų030.1 Ų30.10%016%0.158CC..EExtended strand (participates in β ladder)trans-141.8158.1175-65.5176.3000112.6T171 V172 Y173 F228 F275 Y279 I307 N326 I352 N355 F356T171-L277 PolarHBondContact O-N 2.82Å; T171-L277 VanDerWaalsContact O-N 3.1Å; V172-L277 CarbonylContact C-O 3.24Å; V172-L277 WeakPolarHBondContact CA-O 3.14Å; Y173-L277 PolarHBondContact N-O 2.96Å; F228-L277 HydrophobicContact CE1-CD1 4.22Å; F275-L277 WeakPolarHBondContact CB-O 3.31Å; L277-Y279 HydrophobicContact CB-CD2 4.32Å; L277-Y279 HydrophobicContact CB-CE2 4.22Å; L277-Y279 HydrophobicContact CD1-CE2 4.21Å; L277-I307 HydrophobicContact CD1-CG2 4.12Å; L277-I307 HydrophobicContact CD2-CG2 3.87Å; L277-I307 HydrophobicContact CG-CG2 4.05Å; L277-N326 CarbonylContact C-O 3.47Å; L277-N326 VanDerWaalsContact CA-O 3.3Å; L277-N326 WeakPolarHBondContact CA-O 3.29Å; L277-N326 HydrophobicContact CD2-CB 4.28Å; L277-I352 HydrophobicContact CD1-CG1 4.23Å; L277-I352 HydrophobicContact CD1-CG2 4.08Å; L277-N355 HydrophobicContact CD1-CB 4.11Å; L277-N355 HydrophobicContact CD2-CB 3.66Å; L277-N355 WeakPolarHBondContact CD2-OD1 3.37Å; L277-F356 HydrophobicContact CD1-CE2 4.24Å
278A95Very high90.7Very high0 Ų032 Ų320%018%0.178CC..EExtended strand (participates in β ladder)trans-136.7116.3174.100000112.3Y173 N267 H272 N326 T327 G328Y173-A278 HydrophobicContact CD1-CB 4.03Å; Y173-A278 HydrophobicContact CG-CB 4.47Å; Y173-A278 CarbonylContact O-C 3.55Å; Y173-A278 WeakPolarHBondContact O-CA 3.15Å; N267-A278 PolarHBondContact ND2-O 2.93Å; H272-A278 HydrophobicContact CB-CB 3.84Å; H272-A278 VanDerWaalsContact CG-CB 3.44Å; A278-N326 PolarHBondContact N-O 2.93Å; A278-T327 HydrophobicContact CB-CG2 4.17Å; A278-T327 VanDerWaalsContact O-CA 3.27Å; A278-T327 WeakPolarHBondContact O-CA 3.41Å; A278-G328 PolarHBondContact O-N 2.96Å
279Y98.1Very high90Very high0 Ų032.1 Ų32.10%018%0.179CC..EExtended strand (participates in β ladder)trans-109.9150.2-174.7-89.9-103.3000112.4Y173 Q175 L277 G328 L348 E351 I352 N355Y173-Y279 PolarHBondContact O-N 3.39Å; Q175-Y279 WeakPolarHBondContact CB-O 3.02Å; Q175-Y279 PolarHBondContact N-O 2.89Å; Q175-Y279 PolarHBondContact NE2-O 2.03Å; L277-Y279 HydrophobicContact CB-CD2 4.32Å; L277-Y279 HydrophobicContact CB-CE2 4.22Å; L277-Y279 HydrophobicContact CD1-CE2 4.21Å; Y279-G328 WeakPolarHBondContact CA-O 3.35Å; Y279-L348 HydrophobicContact CD1-CD1 3.41Å; Y279-L348 VanDerWaalsContact CD1-CD1 3.41Å; Y279-L348 HydrophobicContact CE1-CD1 3.48Å; Y279-L348 VanDerWaalsContact CE1-CD1 3.48Å; Y279-L348 HydrophobicContact CG-CD1 4.02Å; Y279-E351 HydrophobicContact CE1-CB 3.79Å; Y279-E351 VanDerWaalsContact OH-CB 3.32Å; Y279-E351 WeakPolarHBondContact OH-CB 3.46Å; Y279-E351 PolarHBondContact OH-O 2.83Å; Y279-E351 VanDerWaalsContact OH-O 3.13Å; Y279-I352 HydrophobicContact CE2-CG1 3.99Å; Y279-I352 PolarHBondContact OH-N 3.08Å; Y279-I352 VanDerWaalsContact OH-N 3.16Å; Y279-N355 VanDerWaalsContact CE2-OD1 3.26Å; Y279-N355 WeakPolarHBondContact CE2-OD1 3.06Å; Y279-N355 PolarHBondContact OH-OD1 3.43Å
280A95.9Very high90Very high0 Ų030.5 Ų30.50%017%0.171CC..EExtended strand (participates in β ladder)trans-126.1121.916800000110.5Q175 F253 Y263 N267 G328 I329 I330Q175-A280 HydrophobicContact CB-CB 4.19Å; Q175-A280 CarbonylContact O-C 3.52Å; Q175-A280 WeakPolarHBondContact O-CA 3.45Å; F253-A280 HydrophobicContact CE1-CB 4.31Å; F253-A280 HydrophobicContact CE2-CB 4.31Å; F253-A280 HydrophobicContact CZ-CB 3.78Å; Y263-A280 HydrophobicContact CE1-CB 4.28Å; N267-A280 HydrophobicContact CB-CB 4.41Å; A280-G328 PolarHBondContact N-O 3.45Å; A280-I329 HydrophobicContact CB-CG2 4.22Å; A280-I329 VanDerWaalsContact O-CA 3.32Å; A280-I329 WeakPolarHBondContact O-CA 3.49Å; A280-I330 PolarHBondContact O-N 3.41Å; A280-I330 VanDerWaalsContact O-N 3.13Å
281L97.4Very high90.6Very high0 Ų028.6 Ų28.60%016%0.164CC..EExtended strand (participates in β ladder)trans-95.2141.3175.3-77.370.5000109.2M174 Q175 D177 L180 L203 F204 I330M174-L281 HydrophobicContact CE-CD1 3.64Å; M174-L281 HydrophobicContact CE-CD2 4.5Å; M174-L281 HydrophobicContact SD-CD1 4.38Å; Q175-L281 PolarHBondContact O-N 3.4Å; D177-L281 PolarHBondContact N-O 3.12Å; L180-L281 HydrophobicContact CD2-CB 3.75Å; L203-L281 HydrophobicContact CD2-CD2 3.83Å; L203-L281 HydrophobicContact CG-CD2 4.4Å; F204-L281 HydrophobicContact CD1-CD1 4.48Å; F204-L281 HydrophobicContact CD1-CD2 3.98Å; F204-L281 HydrophobicContact CE1-CB 4.38Å; F204-L281 HydrophobicContact CE1-CD1 4.14Å; F204-L281 HydrophobicContact CE1-CD2 3.94Å; F204-L281 HydrophobicContact CE1-CG 4.35Å; L281-I330 WeakPolarHBondContact CA-O 3.27Å; L281-I330 HydrophobicContact CD1-CD1 4.33Å; L281-I330 HydrophobicContact CD1-CG1 4.15Å; L281-I330 HydrophobicContact CD2-CD1 4.16Å; L281-I330 HydrophobicContact CD2-CG1 4.42Å; L281-I330 HydrophobicContact CG-CD1 3.9Å; L281-I330 HydrophobicContact CG-CG1 3.67Å
282T97.1Very high91Very high0 Ų024.9 Ų24.90%015%0.146CC..EExtended strand (participates in β ladder)trans-142.8166.4-178.9-1720000112.4D177 Y263 R284 F286 I330 T331 L332D177-T282 WeakPolarHBondContact OD1-CA 3.34Å; D177-T282 PolarHBondContact OD1-OG1 3.46Å; D177-T282 PolarHBondContact OD2-OG1 3.45Å; Y263-T282 HydrophobicContact CE1-CG2 4.08Å; Y263-T282 WeakPolarHBondContact OH-CB 2.98Å; T282-R284 HydrophobicContact CG2-CB 3.91Å; T282-R284 HydrophobicContact CG2-CG 4.29Å; T282-R284 WeakPolarHBondContact OG1-CD 3.44Å; T282-R284 WeakPolarHBondContact OG1-CG 3.4Å; T282-R284 PolarHBondContact OG1-NE 3.45Å; T282-F286 HydrophobicContact CG2-CE2 4.03Å; T282-F286 HydrophobicContact CG2-CZ 3.95Å; T282-I330 PolarHBondContact N-O 3.01Å; T282-I330 VanDerWaalsContact N-O 3.09Å; T282-T331 WeakPolarHBondContact O-CA 3.35Å; T282-T331 PolarHBondContact O-OG1 2.87Å; T282-L332 PolarHBondContact O-N 2.84Å
283Y95.3Very high91.3Very high49 Ų4925.1 Ų25.119%0.19215%0.147CC..  trans-112.643.5172.2-153.3-95.1000110.8L180 F183 L332 V333 R338L180-Y283 HydrophobicContact CD1-CD2 4.35Å; F183-Y283 HydrophobicContact CB-CD1 3.69Å; F183-Y283 HydrophobicContact CB-CD2 4.1Å; F183-Y283 HydrophobicContact CB-CE1 4.12Å; F183-Y283 HydrophobicContact CB-CE2 4.5Å; F183-Y283 HydrophobicContact CB-CG 3.7Å; F183-Y283 HydrophobicContact CD1-CD1 4.33Å; F183-Y283 AromaticContact CD1-CD2 3.64Å; F183-Y283 HydrophobicContact CD1-CD2 3.64Å; F183-Y283 HydrophobicContact CD1-CE1 4.14Å; F183-Y283 AromaticContact CD1-CE2 3.41Å; F183-Y283 HydrophobicContact CD1-CE2 3.41Å; F183-Y283 VanDerWaalsContact CD1-CE2 3.41Å; F183-Y283 HydrophobicContact CD1-CG 4.12Å; F183-Y283 AromaticContact CD1-CZ 3.7Å; F183-Y283 AromaticContact CD2-CD1 3.74Å; F183-Y283 HydrophobicContact CD2-CD1 3.74Å; F183-Y283 HydrophobicContact CD2-CD2 4.45Å; F183-Y283 AromaticContact CD2-CE1 3.24Å; F183-Y283 HydrophobicContact CD2-CE1 3.24Å; F183-Y283 HydrophobicContact CD2-CE2 4.05Å; F183-Y283 HydrophobicContact CD2-CG 4.34Å; F183-Y283 AromaticContact CD2-CZ 3.43Å; F183-Y283 VanDerWaalsContact CD2-CZ 3.43Å; F183-Y283 HydrophobicContact CE1-CD2 4.22Å; F183-Y283 HydrophobicContact CE1-CE1 4.45Å; F183-Y283 AromaticContact CE1-CE2 3.52Å; F183-Y283 HydrophobicContact CE1-CE2 3.52Å; F183-Y283 AromaticContact CE1-CZ 3.67Å; F183-Y283 AromaticContact CE2-CE1 3.63Å; F183-Y283 HydrophobicContact CE2-CE1 3.63Å; F183-Y283 HydrophobicContact CE2-CE2 4.15Å; F183-Y283 AromaticContact CE2-CZ 3.41Å; F183-Y283 VanDerWaalsContact CE2-CZ 3.41Å; F183-Y283 VanDerWaalsContact CE2-OH 3.28Å; F183-Y283 WeakPolarHBondContact CE2-OH 3.39Å; F183-Y283 AromaticContact CG-CD1 3.62Å; F183-Y283 HydrophobicContact CG-CD1 3.62Å; F183-Y283 AromaticContact CG-CD2 3.77Å; F183-Y283 HydrophobicContact CG-CD2 3.77Å; F183-Y283 AromaticContact CG-CE1 3.53Å; F183-Y283 HydrophobicContact CG-CE1 3.53Å; F183-Y283 AromaticContact CG-CE2 3.69Å; F183-Y283 HydrophobicContact CG-CE2 3.69Å; F183-Y283 AromaticContact CG-CG 3.77Å; F183-Y283 HydrophobicContact CG-CG 3.77Å; F183-Y283 AromaticContact CG-CZ 3.58Å; F183-Y283 HydrophobicContact CZ-CE1 4.22Å; F183-Y283 AromaticContact CZ-CE2 3.9Å; F183-Y283 HydrophobicContact CZ-CE2 3.9Å; F183-Y283 AromaticContact CZ-CZ 3.53Å; F183-Y283 VanDerWaalsContact CZ-OH 3.26Å; F183-Y283 WeakPolarHBondContact CZ-OH 3.49Å; Y283-L332 HydrophobicContact CD2-CB 4.01Å; Y283-L332 HydrophobicContact CE2-CB 4.24Å; Y283-V333 HydrophobicContact CD1-CG2 3.33Å; Y283-V333 HydrophobicContact CD2-CG2 3.54Å; Y283-V333 HydrophobicContact CE1-CG2 3.28Å; Y283-V333 HydrophobicContact CE2-CG2 3.48Å; Y283-V333 VanDerWaalsContact CE2-CG2 3.48Å; Y283-V333 HydrophobicContact CG-CG2 3.44Å; Y283-V333 VanDerWaalsContact CG-CG2 3.44Å; Y283-R338 HydrophobicContact CE2-CG 4.28Å
284R94.3Very high91.7Very high18 Ų1824.1 Ų24.17%0.06814%0.14CC..  trans-106.5128-177.2-72.6165.7-176.3-875.8110.9D177 K179 F253 E255 E256 T282 F286 T331D177-R284 IonicContact OD2-CZ 2.77Å; D177-R284 IonicContact OD2-NE 2.7Å; D177-R284 PolarHBondContact OD2-NE 3.23Å; D177-R284 IonicContact OD2-NH2 2.68Å; K179-R284 HydrophobicContact CB-CG 4.31Å; K179-R284 HydrophobicContact CG-CG 4.13Å; F253-R284 PolarHBondContact O-NH2 3.45Å; E255-R284 PolarHBondContact O-NH1 2.98Å; E255-R284 PolarHBondContact O-NH2 2.59Å; E256-R284 PolarHBondContact O-NH1 2.81Å; T282-R284 HydrophobicContact CG2-CB 3.91Å; T282-R284 HydrophobicContact CG2-CG 4.29Å; T282-R284 WeakPolarHBondContact OG1-CD 3.44Å; T282-R284 WeakPolarHBondContact OG1-CG 3.4Å; T282-R284 PolarHBondContact OG1-NE 3.45Å; R284-F286 HydrophobicContact CB-CE1 4.25Å; R284-F286 HydrophobicContact CB-CZ 4.35Å; R284-F286 PolarHBondContact O-N 3.05Å; R284-T331 PolarHBondContact N-OG1 2.97Å; R284-T331 VanDerWaalsContact O-CB 3.27Å; R284-T331 WeakPolarHBondContact O-CB 3.4Å; R284-T331 PolarHBondContact O-OG1 3.26Å
285D91.6Very high92.4Very high53 Ų5318.8 Ų18.828%0.28311%0.111SC..  trans-81.2102.5176.2-164.28.6000109.9V333 Y335 H336D285-V333 HydrophobicContact CB-CG1 3.81Å; D285-Y335 PolarHBondContact OD1-N 3.4Å; D285-Y335 VanDerWaalsContact OD2-CA 3.26Å; D285-Y335 WeakPolarHBondContact OD2-CA 3.48Å; D285-Y335 PolarHBondContact OD2-N 2.81Å; D285-H336 IonicContact OD2-CE1 3.75Å; D285-H336 PolarHBondContact OD2-CE1 2.74Å; D285-H336 IonicContact OD2-CG 3.87Å; D285-H336 PolarHBondContact OD2-N 3.38Å; D285-H336 IonicContact OD2-ND1 3.27Å; D285-H336 PolarHBondContact OD2-ND1 2.94Å; D285-H336 VanDerWaalsContact OD2-ND1 3.15Å
286F90.5Very high92.7Very high8 Ų819.9 Ų19.94%0.03512%0.119CC..  trans-80.7142.2-177.9-66.6-56.6000111.9V260 Y263 T282 R284 G288 G289 I329 T331V260-F286 HydrophobicContact CB-CB 4.31Å; V260-F286 HydrophobicContact CB-CD1 3.9Å; V260-F286 HydrophobicContact CB-CD2 4.29Å; V260-F286 HydrophobicContact CB-CE1 4.25Å; V260-F286 HydrophobicContact CB-CG 3.93Å; V260-F286 HydrophobicContact CG2-CD1 4.41Å; V260-F286 HydrophobicContact CG2-CD2 3.97Å; V260-F286 HydrophobicContact CG2-CE2 4.12Å; V260-F286 HydrophobicContact CG2-CG 4.13Å; V260-F286 HydrophobicContact CG2-CZ 4.42Å; Y263-F286 AromaticContact CD1-CZ 3.94Å; Y263-F286 HydrophobicContact CD1-CZ 3.94Å; Y263-F286 HydrophobicContact CG-CE1 4.34Å; Y263-F286 AromaticContact CG-CZ 4Å; Y263-F286 HydrophobicContact CG-CZ 4Å; T282-F286 HydrophobicContact CG2-CE2 4.03Å; T282-F286 HydrophobicContact CG2-CZ 3.95Å; R284-F286 HydrophobicContact CB-CE1 4.25Å; R284-F286 HydrophobicContact CB-CZ 4.35Å; R284-F286 PolarHBondContact O-N 3.05Å; F286-G288 PolarHBondContact O-N 3.35Å; F286-G289 PolarHBondContact O-N 2.88Å; F286-I329 HydrophobicContact CE2-CD1 4.3Å; F286-I329 HydrophobicContact CZ-CD1 4.21Å; F286-T331 HydrophobicContact CD2-CG2 3.69Å; F286-T331 HydrophobicContact CE2-CG2 4.09Å
287V85.3Confident92.7Very high138 Ų13820.2 Ų20.284%0.83612%0.122SC*.THydrogen-bonded Turntrans-57.8137.5179.4-176.50000110.9T290V287-T290 PolarHBondContact O-OG1 2.9Å; V287-T290 VanDerWaalsContact O-OG1 3.13Å
288G77.3Confident92.4Very high40 Ų4021.5 Ų21.541%0.41213%0.131SC..THydrogen-bonded Turntrans86.23.2178.300000115.1F286 T290F286-G288 PolarHBondContact O-N 3.35Å; G288-T290 VanDerWaalsContact C-N 3.34Å
289G80.2Confident92.1Very high2 Ų228.7 Ų28.72%0.02116%0.158CC..SBendtrans75.625.7-177.200000113.2F286 L291 N334 Y335F286-G289 PolarHBondContact O-N 2.88Å; G289-L291 PolarHBondContact O-N 2.97Å; G289-N334 VanDerWaalsContact CA-OD1 3.24Å; G289-N334 WeakPolarHBondContact CA-OD1 3.36Å; G289-Y335 PolarHBondContact N-OH 3.07Å
290T88.3Confident91.6Very high29 Ų2934 Ų3418%0.17818%0.183CC..  trans-73111.5-179.1-50.90000109.9V260 V287 G288 G292V260-T290 HydrophobicContact CG1-CG2 4.34Å; V260-T290 HydrophobicContact CG2-CG2 3.91Å; V287-T290 PolarHBondContact O-OG1 2.9Å; V287-T290 VanDerWaalsContact O-OG1 3.13Å; G288-T290 VanDerWaalsContact C-N 3.34Å; T290-G292 WeakPolarHBondContact CG2-O 3.37Å
291L92.3Very high90.7Very high18 Ų1836.5 Ų36.59%0.09420%0.199CC..  trans-83.2-23.2-177.9-64.5-178000113.9G289 I330 T331 N334 V339 V343 T347G289-L291 PolarHBondContact O-N 2.97Å; L291-I330 CarbonylContact O-C 3.47Å; L291-I330 WeakPolarHBondContact O-CA 3.05Å; L291-T331 PolarHBondContact O-N 3.44Å; L291-N334 HydrophobicContact CD2-CB 3.67Å; L291-V339 HydrophobicContact CD2-CG2 3.78Å; L291-V343 HydrophobicContact CD1-CG1 4.17Å; L291-T347 HydrophobicContact CB-CG2 3.58Å
292G94.4Very high89.7Confident6 Ų642.6 Ų42.66%0.06223%0.231CC..EExtended strand (participates in β ladder)trans-160.5172.4-177.700000112.6T290 I329 E351T290-G292 WeakPolarHBondContact CG2-O 3.37Å; G292-I329 CarbonylContact C-O 3.58Å; G292-I329 WeakPolarHBondContact CA-O 3.49Å; G292-E351 VanDerWaalsContact C-CD 3.5Å; G292-E351 WeakPolarHBondContact CA-OE1 3.28Å
293L94.6Very high89.1Confident7 Ų744.2 Ų44.24%0.03724%0.242CC..EExtended strand (participates in β ladder)trans-159.6136.4169.6-17156.6000111.3V260 L264 G328 I329 E351 P768 S770V260-L293 HydrophobicContact CG1-CD2 4.34Å; V260-L293 HydrophobicContact CG2-CB 3.85Å; V260-L293 HydrophobicContact CG2-CD2 4.13Å; L264-L293 HydrophobicContact CB-CD2 4.42Å; L264-L293 HydrophobicContact CD2-CB 4.36Å; L264-L293 HydrophobicContact CD2-CD2 4.06Å; L264-L293 HydrophobicContact CD2-CG 3.77Å; L293-G328 CarbonylContact O-C 3.51Å; L293-G328 VanDerWaalsContact O-CA 3.32Å; L293-G328 WeakPolarHBondContact O-CA 3.47Å; L293-I329 HydrophobicContact CB-CD1 4.16Å; L293-I329 HydrophobicContact CB-CG1 3.95Å; L293-I329 PolarHBondContact N-O 3.2Å; L293-I329 WeakPolarHBondContact O-CG1 3.43Å; L293-I329 PolarHBondContact O-N 2.81Å; L293-E351 VanDerWaalsContact CA-OE2 3.24Å; L293-E351 WeakPolarHBondContact CA-OE2 3.4Å; L293-E351 VanDerWaalsContact N-CD 3.33Å; L293-E351 PolarHBondContact N-OE1 3.46Å; L293-E351 PolarHBondContact N-OE2 3.34Å; L293-P768 HydrophobicContact CD1-CB 4.14Å; L293-P768 HydrophobicContact CD2-CB 4.05Å; L293-P768 HydrophobicContact CD2-CG 4.3Å; L293-P768 HydrophobicContact CG-CB 4.14Å; L293-S770 WeakPolarHBondContact CD1-OG 3.3Å; L293-S770 WeakPolarHBondContact CD2-OG 3.38Å
294A96.6Very high88.6Confident2 Ų242.4 Ų42.42%0.01724%0.236CC..EExtended strand (participates in β ladder)trans-140159.4178.900000113.3E351 H354A294-E351 HydrophobicContact CB-CB 3.98Å; A294-E351 WeakPolarHBondContact CB-O 3.48Å; A294-E351 VanDerWaalsContact CB-OE2 3.28Å; A294-E351 WeakPolarHBondContact CB-OE2 3.32Å; A294-E351 PolarHBondContact N-OE2 3.49Å; A294-H354 HydrophobicContact CB-CB 4.15Å
295W95.6Very high88.4Confident11 Ų1141.6 Ų41.64%0.04223%0.233CC..PPolyproline II helixtrans-80.8123.4170.8-60.799.3000110.8L264 S268 G306 L325 T327 N355 P766 P768L264-W295 HydrophobicContact CD2-CD2 4.32Å; L264-W295 HydrophobicContact CD2-CG 4.37Å; L264-W295 HydrophobicContact CD2-CZ2 4.4Å; S268-W295 PolarHBondContact OG-NE1 3.43Å; W295-G306 PolarHBondContact O-N 2.87Å; W295-L325 HydrophobicContact CB-CB 4.18Å; W295-L325 WeakPolarHBondContact CB-O 3.2Å; W295-L325 HydrophobicContact CD2-CB 4.27Å; W295-L325 HydrophobicContact CD2-CD1 4.49Å; W295-L325 HydrophobicContact CD2-CD2 3.96Å; W295-L325 HydrophobicContact CD2-CG 4.46Å; W295-L325 HydrophobicContact CE3-CD1 4.45Å; W295-L325 HydrophobicContact CE3-CD2 4.48Å; W295-L325 HydrophobicContact CG-CB 3.89Å; W295-L325 HydrophobicContact CG-CD2 4.36Å; W295-L325 HydrophobicContact CH2-CD2 4.4Å; W295-L325 HydrophobicContact CZ2-CD2 3.86Å; W295-T327 PolarHBondContact N-O 2.92Å; W295-T327 PolarHBondContact NE1-OG1 3.11Å; W295-N355 PolarHBondContact O-ND2 2.94Å; W295-P766 WeakPolarHBondContact CZ3-O 3.44Å; W295-P768 HydrophobicContact CE3-CB 4.21Å; W295-P768 HydrophobicContact CH2-CG 4.3Å; W295-P768 HydrophobicContact CZ3-CB 4.17Å; W295-P768 HydrophobicContact CZ3-CG 4.22Å
296V94.5Very high88.5Confident36 Ų3639.1 Ų39.122%0.21822%0.22CC..PPolyproline II helixtrans-74.8129.1-177.1-166.10000110.7H354V296-H354 CarbonylContact C-O 3.37Å; V296-H354 VanDerWaalsContact CA-O 3.25Å; V296-H354 WeakPolarHBondContact CA-O 3.42Å; V296-H354 HydrophobicContact CG2-CB 4.14Å
297A94Very high88.8Confident7 Ų739.1 Ų39.16%0.05822%0.22CC..PPolyproline II helixtrans-71.3156.3170.500000112.2G305 H354 N355 G357 V403A297-G305 WeakPolarHBondContact CA-O 3.19Å; A297-G305 WeakPolarHBondContact CB-O 3.32Å; A297-H354 PolarHBondContact N-O 3.09Å; A297-N355 WeakPolarHBondContact CB-O 3.3Å; A297-G357 VanDerWaalsContact O-CA 3.27Å; A297-G357 WeakPolarHBondContact O-CA 3.46Å; A297-V403 HydrophobicContact CB-CG1 3.97Å; A297-V403 HydrophobicContact CB-CG2 4.38Å
298S91.6Very high89.2Confident28 Ų2832.7 Ų32.720%0.19618%0.182CC..  trans-132.3142.5173.3165.10000109.8Q300 K421S298-Q300 PolarHBondContact O-N 3.39Å; S298-Q300 PolarHBondContact OG-N 2.86Å; S298-Q300 VanDerWaalsContact OG-N 3.14Å; S298-K421 WeakPolarHBondContact O-CE 3.48Å; S298-K421 PolarHBondContact O-NZ 3.48Å
299R88.6Confident90Very high151 Ų15131.3 Ų31.357%0.5716%0.164SC*.SBendtrans-61-20.5172.667.5178.7-177.1145.5-0.1113.5P301 L402R299-P301 WeakPolarHBondContact O-CD 3.43Å; R299-L402 HydrophobicContact CB-CB 4.43Å
300Q87.8Confident90.5Very high112 Ų11232 Ų3252%0.52317%0.168SC..SBendtrans-75.3125-179.4-68.1178.6-11.100109.9S298 N302 T303 K421S298-Q300 PolarHBondContact O-N 3.39Å; S298-Q300 PolarHBondContact OG-N 2.86Å; S298-Q300 VanDerWaalsContact OG-N 3.14Å; Q300-N302 PolarHBondContact O-N 3.2Å; Q300-T303 WeakPolarHBondContact CB-OG1 2.89Å; Q300-T303 PolarHBondContact O-N 3.32Å; Q300-T303 VanDerWaalsContact O-N 3.1Å; Q300-T303 PolarHBondContact OE1-OG1 3Å; Q300-K421 WeakPolarHBondContact O-CE 3.4Å
301P77.4Confident90.6Very high52 Ų5234.6 Ų34.634%0.33818%0.175SC..THydrogen-bonded Turntrans-60.9-28.6-177.3-2735.5000114.9R299 G419R299-P301 WeakPolarHBondContact O-CD 3.43Å; P301-G419 WeakPolarHBondContact CB-O 3.26Å
302N77Confident90.5Very high127 Ų12735.6 Ų35.668%0.67918%0.178SC*.THydrogen-bonded Turntrans-84.9-13-180-65.4-17.3000113.4Q300Q300-N302 PolarHBondContact O-N 3.2Å
303T83.7Confident90.3Very high35 Ų3538.6 Ų38.622%0.21520%0.197CC..SBendtrans-86130173.3-510000109Q300 K421 P766Q300-T303 WeakPolarHBondContact CB-OG1 2.89Å; Q300-T303 PolarHBondContact O-N 3.32Å; Q300-T303 VanDerWaalsContact O-N 3.1Å; Q300-T303 PolarHBondContact OE1-OG1 3Å; T303-K421 PolarHBondContact O-NZ 2.89Å; T303-P766 HydrophobicContact CG2-CG 4.35Å
304S85.8Confident89.9Confident11 Ų1138.6 Ų38.68%0.07720%0.197CC..  trans-97.5146.3-176.7-47.80000111.4E309 K312 Y314S304-E309 WeakPolarHBondContact CA-OE2 3.32Å; S304-E309 WeakPolarHBondContact CB-OE2 3.33Å; S304-K312 WeakPolarHBondContact OG-CE 3.14Å; S304-K312 PolarHBondContact OG-NZ 3.48Å; S304-Y314 VanDerWaalsContact CB-OH 3.26Å; S304-Y314 WeakPolarHBondContact CB-OH 3.35Å
305G89.6Confident89.3Confident1 Ų139.9 Ų39.91%0.0121%0.206CC..  trans137.1151.2177.600000114A297 E309A297-G305 WeakPolarHBondContact CA-O 3.19Å; A297-G305 WeakPolarHBondContact CB-O 3.32Å; G305-E309 PolarHBondContact N-OE2 3.26Å
306G94.3Very high88.5Confident0 Ų044 Ų440%023%0.225CC..SBendtrans72.2-152.2175.100000114.8W295 E309 L325 N326 N355W295-G306 PolarHBondContact O-N 2.87Å; G306-E309 WeakPolarHBondContact O-CB 3.48Å; G306-E309 PolarHBondContact O-N 2.86Å; G306-L325 PolarHBondContact N-O 2.67Å; G306-N326 VanDerWaalsContact O-CA 3.23Å; G306-N326 WeakPolarHBondContact O-CA 3.27Å; G306-N326 WeakPolarHBondContact O-CB 3.38Å; G306-N355 VanDerWaalsContact CA-O 3.3Å; G306-N355 WeakPolarHBondContact CA-O 3.08Å
307I96.1Very high87.8Confident9 Ų946 Ų465%0.04625%0.254CS..THydrogen-bonded Turntrans-50.7137.2-169.753.4178.6000114.3L277 E309 N355 F356 V403 L404 V407 F425L277-I307 HydrophobicContact CD1-CG2 4.12Å; L277-I307 HydrophobicContact CD2-CG2 3.87Å; L277-I307 HydrophobicContact CG-CG2 4.05Å; I307-E309 PolarHBondContact O-N 3.21Å; I307-E309 VanDerWaalsContact O-N 3.11Å; I307-N355 PolarHBondContact N-O 3.44Å; I307-F356 HydrophobicContact CD1-CD1 4.27Å; I307-F356 HydrophobicContact CD1-CE1 4.44Å; I307-F356 HydrophobicContact CD1-CG 4.32Å; I307-F356 HydrophobicContact CG2-CD2 3.46Å; I307-F356 VanDerWaalsContact CG2-CD2 3.46Å; I307-F356 HydrophobicContact CG2-CE2 3.31Å; I307-F356 HydrophobicContact CG2-CG 4.25Å; I307-F356 HydrophobicContact CG2-CZ 4Å; I307-V403 HydrophobicContact CD1-CG1 4.1Å; I307-V403 HydrophobicContact CG1-CG1 4.29Å; I307-L404 HydrophobicContact CD1-CD2 4.17Å; I307-V407 HydrophobicContact CD1-CG2 4.2Å; I307-V407 HydrophobicContact CG1-CG2 4.42Å; I307-F425 HydrophobicContact CD1-CE2 4.14Å; I307-F425 HydrophobicContact CD1-CZ 4.24Å
308C94.2Very high87.1Confident3 Ų352.8 Ų52.82%0.0229%0.294CS..THydrogen-bonded Turntrans60.512.1176.4-54.30000116.5C276 R422 C424C276-C308 PolarHBondContact O-N 3.44Å; C276-C308 VanDerWaalsContact O-N 3.13Å; C308-R422 HydrophobicContact CB-CB 4.26Å; C308-R422 WeakPolarHBondContact CB-O 3.43Å; C308-C424 WeakPolarHBondContact CA-SG 3.24Å; C308-C424 HydrophobicContact CB-CB 3.75Å; C308-C424 WeakPolarHBondContact CB-SG 3.28Å; C308-C424 WeakPolarHBondContact SG-CB 3.32Å; C308-C424 PolarHBondContact SG-N 3.12Å; C308-C424 CovalentContact SG-SG 2.03Å; C308-C424 PolarHBondContact SG-SG 2.86Å
309E92.9Very high86.8Confident11 Ų1160.4 Ų60.45%0.05132%0.319CS..  trans-62.7147.1174.8-168.959-107.800111.8S304 G305 G306 I307 K312 L325 N326S304-E309 WeakPolarHBondContact CA-OE2 3.32Å; S304-E309 WeakPolarHBondContact CB-OE2 3.33Å; G305-E309 PolarHBondContact N-OE2 3.26Å; G306-E309 WeakPolarHBondContact O-CB 3.48Å; G306-E309 PolarHBondContact O-N 2.86Å; I307-E309 PolarHBondContact O-N 3.21Å; I307-E309 VanDerWaalsContact O-N 3.11Å; E309-K312 WeakPolarHBondContact OE1-CE 3.36Å; E309-K312 IonicContact OE1-NZ 2.64Å; E309-K312 PolarHBondContact OE1-NZ 3.47Å; E309-K312 IonicContact OE2-NZ 3.87Å; E309-L325 HydrophobicContact CG-CB 4.17Å; E309-N326 HydrophobicContact CB-CB 4.03Å
310V90.3Very high86.6Confident15 Ų1560.7 Ų60.79%0.09132%0.324CS..  trans-104.9152.7-177.5-65.50000112.3K312 Y416V310-K312 HydrophobicContact CG2-CD 4.2Å; V310-K312 PolarHBondContact O-N 3.29Å; V310-Y416 HydrophobicContact CG1-CD1 4.49Å; V310-Y416 HydrophobicContact CG1-CD2 4.45Å; V310-Y416 HydrophobicContact CG1-CG 4.24Å; V310-Y416 HydrophobicContact CG2-CD1 3.85Å; V310-Y416 HydrophobicContact CG2-CD2 4.48Å; V310-Y416 HydrophobicContact CG2-CE1 3.54Å; V310-Y416 HydrophobicContact CG2-CE2 4.22Å; V310-Y416 HydrophobicContact CG2-CG 4.29Å
311Y90.7Very high86.6Confident84 Ų8457.1 Ų57.133%0.32931%0.31SS..  trans-63.6113172.7-173.3-121.8000110.3I269 N271 S273 Q322 R323 S324I269-Y311 WeakPolarHBondContact O-CE2 3.28Å; I269-Y311 PolarHBondContact O-OH 3.22Å; N271-Y311 HydrophobicContact CB-CD1 3.71Å; N271-Y311 HydrophobicContact CB-CD2 4.11Å; N271-Y311 HydrophobicContact CB-CE1 4.02Å; N271-Y311 HydrophobicContact CB-CE2 4.41Å; N271-Y311 HydrophobicContact CB-CG 3.74Å; N271-Y311 WeakPolarHBondContact OD1-CB 3.36Å; S273-Y311 VanDerWaalsContact OG-CB 3.28Å; S273-Y311 WeakPolarHBondContact OG-CB 3.47Å; S273-Y311 PolarHBondContact OG-N 3.17Å; Y311-Q322 HydrophobicContact CD2-CB 4.33Å; Y311-Q322 HydrophobicContact CE1-CB 3.8Å; Y311-Q322 HydrophobicContact CE1-CG 4.31Å; Y311-Q322 HydrophobicContact CE2-CB 3.58Å; Y311-Q322 VanDerWaalsContact OH-CB 3.3Å; Y311-Q322 WeakPolarHBondContact OH-CB 3.27Å; Y311-R323 WeakPolarHBondContact CA-O 3.31Å; Y311-R323 VanDerWaalsContact CD2-C 3.48Å; Y311-S324 VanDerWaalsContact CD2-OG 3.31Å; Y311-S324 WeakPolarHBondContact CD2-OG 3.4Å
312K90.4Very high87.1Confident39 Ų3958.6 Ų58.617%0.1731%0.312CS..EExtended strand (participates in β ladder)trans-149.6161.5-174.870.4-171.5178.3-166.40112S304 E309 V310 Y314 Q322 R323S304-K312 WeakPolarHBondContact OG-CE 3.14Å; S304-K312 PolarHBondContact OG-NZ 3.48Å; E309-K312 WeakPolarHBondContact OE1-CE 3.36Å; E309-K312 IonicContact OE1-NZ 2.64Å; E309-K312 PolarHBondContact OE1-NZ 3.47Å; E309-K312 IonicContact OE2-NZ 3.87Å; V310-K312 HydrophobicContact CG2-CD 4.2Å; V310-K312 PolarHBondContact O-N 3.29Å; K312-Y314 WeakPolarHBondContact CE-OH 3.46Å; K312-Y314 HydrophobicContact CG-CE2 3.75Å; K312-Y314 WeakPolarHBondContact O-CD2 3.24Å; K312-Y314 VanDerWaalsContact O-CE2 3.27Å; K312-Y314 WeakPolarHBondContact O-CE2 3.34Å; K312-Q322 PolarHBondContact O-OE1 2.89Å; K312-R323 PolarHBondContact N-O 2.03Å; K312-R323 PolarHBondContact O-N 3.47Å
313P90.4Very high87.8Confident70 Ų7053.2 Ų53.246%0.45528%0.282SS..EExtended strand (participates in β ladder)trans-83.4129.1-174.329.8-32.2000111.4K320 Q322P313-K320 HydrophobicContact CB-CB 4.41Å; P313-Q322 VanDerWaalsContact CD-OE1 3.23Å
314Y86.2Confident88.3Confident7 Ų751.5 Ų51.53%0.02727%0.272CS..EExtended strand (participates in β ladder)trans-110.4149.9173.9-63.7-88.2000110.8S304 K312 K320 V321 R323 L325 P765S304-Y314 VanDerWaalsContact CB-OH 3.26Å; S304-Y314 WeakPolarHBondContact CB-OH 3.35Å; K312-Y314 WeakPolarHBondContact CE-OH 3.46Å; K312-Y314 HydrophobicContact CG-CE2 3.75Å; K312-Y314 WeakPolarHBondContact O-CD2 3.24Å; K312-Y314 VanDerWaalsContact O-CE2 3.27Å; K312-Y314 WeakPolarHBondContact O-CE2 3.34Å; Y314-K320 CarbonylContact O-C 3.57Å; Y314-K320 VanDerWaalsContact O-CA 3.31Å; Y314-K320 WeakPolarHBondContact O-CA 3.26Å; Y314-V321 PolarHBondContact N-O 3.31Å; Y314-V321 PolarHBondContact O-N 2.92Å; Y314-R323 HydrophobicContact CD2-CB 3.79Å; Y314-R323 HydrophobicContact CD2-CG 4.44Å; Y314-R323 HydrophobicContact CE2-CB 3.93Å; Y314-R323 WeakPolarHBondContact CE2-O 3.48Å; Y314-L325 HydrophobicContact CD1-CD1 4.41Å; Y314-L325 HydrophobicContact CE1-CD1 3.62Å; Y314-L325 HydrophobicContact CE1-CG 4.38Å; Y314-L325 HydrophobicContact CE2-CD1 4.03Å; Y314-L325 HydrophobicContact CE2-CD2 4.29Å; Y314-L325 HydrophobicContact CE2-CG 3.89Å; Y314-L325 VanDerWaalsContact OH-CD1 3.26Å; Y314-L325 WeakPolarHBondContact OH-CD1 3.43Å; Y314-L325 WeakPolarHBondContact OH-CG 3.32Å; Y314-P765 HydrophobicContact CD1-CB 3.88Å; Y314-P765 HydrophobicContact CD1-CG 4.26Å; Y314-P765 HydrophobicContact CE1-CB 4.32Å; Y314-P765 HydrophobicContact CG-CB 4.45Å
315S83.9Confident88.7Confident29 Ų2951 Ų5120%0.20327%0.268CS..EExtended strand (participates in β ladder)trans-74.1133.1170.7-73.30000110.6D764S315-D764 WeakPolarHBondContact CB-OD1 3.26Å
316E79.4Confident89Confident97 Ų9751 Ų5145%0.45327%0.268SS..EExtended strand (participates in β ladder)trans-136.790.3171.5-173164.3-151.500107.7T318 R319 V321 R323E316-T318 PolarHBondContact O-N 3.42Å; E316-R319 PolarHBondContact N-O 2.89Å; E316-R319 PolarHBondContact O-N 2.91Å; E316-R319 VanDerWaalsContact O-N 3.08Å; E316-V321 HydrophobicContact CB-CG2 4.38Å; E316-V321 WeakPolarHBondContact OE2-CG2 3.31Å; E316-R323 VanDerWaalsContact CD-NH2 3.26Å; E316-R323 IonicContact OE1-CZ 2.62Å; E316-R323 IonicContact OE1-NH1 3.82Å; E316-R323 IonicContact OE1-NH2 2.67Å; E316-R323 PolarHBondContact OE1-NH2 3.38Å; E316-R323 IonicContact OE2-CZ 2.81Å; E316-R323 VanDerWaalsContact OE2-CZ 3.27Å; E316-R323 IonicContact OE2-NH1 3.68Å; E316-R323 PolarHBondContact OE2-NH1 3.39Å; E316-R323 IonicContact OE2-NH2 3.14Å; E316-R323 PolarHBondContact OE2-NH2 3.16Å
317G79.2Confident89.2Confident79 Ų7951 Ų5181%0.81427%0.268SS*.THydrogen-bonded Turntrans58.9-118.6-164.900000111.1
318T80.5Confident89.3Confident149 Ų14950.5 Ų50.591%0.91427%0.266SS*.THydrogen-bonded Turntrans-88.1-9.6178.655.10000114E316E316-T318 PolarHBondContact O-N 3.42Å
319R83.9Confident89.4Confident187 Ų18750.4 Ų50.471%0.70627%0.265SS*.EExtended strand (participates in β ladder)trans-98.7148-175.7-63.9-178.869.1152.3-0.9110.6E316E316-R319 PolarHBondContact N-O 2.89Å; E316-R319 PolarHBondContact O-N 2.91Å; E316-R319 VanDerWaalsContact O-N 3.08Å
320K84.8Confident89.7Confident158 Ų15849.9 Ų49.969%0.68726%0.263SS*.EExtended strand (participates in β ladder)trans-99.2123.1165-70.1-174.1179.2-177.80109P313 Y314P313-K320 HydrophobicContact CB-CB 4.41Å; Y314-K320 CarbonylContact O-C 3.57Å; Y314-K320 VanDerWaalsContact O-CA 3.31Å; Y314-K320 WeakPolarHBondContact O-CA 3.26Å
321V87.1Confident89.9Confident36 Ų3649.2 Ų49.222%0.21826%0.259CS..EExtended strand (participates in β ladder)trans-117.7127.6177.9-1800000108Y314 E316 R323Y314-V321 PolarHBondContact N-O 3.31Å; Y314-V321 PolarHBondContact O-N 2.92Å; E316-V321 HydrophobicContact CB-CG2 4.38Å; E316-V321 WeakPolarHBondContact OE2-CG2 3.31Å; V321-R323 HydrophobicContact CG1-CG 4.24Å
322Q89.6Confident90.1Very high84 Ų8445.7 Ų45.739%0.39325%0.245SC..EExtended strand (participates in β ladder)trans-73.6129.7175-61.5-78.2700108.6Y311 K312 P313Y311-Q322 HydrophobicContact CD2-CB 4.33Å; Y311-Q322 HydrophobicContact CE1-CB 3.8Å; Y311-Q322 HydrophobicContact CE1-CG 4.31Å; Y311-Q322 HydrophobicContact CE2-CB 3.58Å; Y311-Q322 VanDerWaalsContact OH-CB 3.3Å; Y311-Q322 WeakPolarHBondContact OH-CB 3.27Å; K312-Q322 PolarHBondContact O-OE1 2.89Å; P313-Q322 VanDerWaalsContact CD-OE1 3.23Å
323R91.9Very high90.1Very high13 Ų1344.2 Ų44.25%0.04924%0.239CC..EExtended strand (participates in β ladder)trans-140.6152.7176.5-66.5177.7162.992.3-4.7110.8N265 S268 Y311 K312 Y314 E316 V321 L325N265-R323 PolarHBondContact OD1-NE 3.43Å; N265-R323 PolarHBondContact OD1-NH2 3.28Å; N265-R323 VanDerWaalsContact OD1-NH2 3.07Å; S268-R323 CarbonylContact O-C 3.58Å; S268-R323 WeakPolarHBondContact O-CA 2.93Å; Y311-R323 WeakPolarHBondContact CA-O 3.31Å; Y311-R323 VanDerWaalsContact CD2-C 3.48Å; K312-R323 PolarHBondContact N-O 2.03Å; K312-R323 PolarHBondContact O-N 3.47Å; Y314-R323 HydrophobicContact CD2-CB 3.79Å; Y314-R323 HydrophobicContact CD2-CG 4.44Å; Y314-R323 HydrophobicContact CE2-CB 3.93Å; Y314-R323 WeakPolarHBondContact CE2-O 3.48Å; E316-R323 VanDerWaalsContact CD-NH2 3.26Å; E316-R323 IonicContact OE1-CZ 2.62Å; E316-R323 IonicContact OE1-NH1 3.82Å; E316-R323 IonicContact OE1-NH2 2.67Å; E316-R323 PolarHBondContact OE1-NH2 3.38Å; E316-R323 IonicContact OE2-CZ 2.81Å; E316-R323 VanDerWaalsContact OE2-CZ 3.27Å; E316-R323 IonicContact OE2-NH1 3.68Å; E316-R323 PolarHBondContact OE2-NH1 3.39Å; E316-R323 IonicContact OE2-NH2 3.14Å; E316-R323 PolarHBondContact OE2-NH2 3.16Å; V321-R323 HydrophobicContact CG1-CG 4.24Å; R323-L325 HydrophobicContact CB-CD2 3.86Å
324S92.6Very high89.9Confident0 Ų041.2 Ų41.20%022%0.219CC..  trans-105.5122.9162.4-43.80000107.6S268 K270 N271 H272 Y311 N326 T327S268-S324 WeakPolarHBondContact CA-O 3.36Å; S268-S324 WeakPolarHBondContact CB-O 3.4Å; S268-S324 PolarHBondContact O-N 2.82Å; K270-S324 WeakPolarHBondContact O-CB 3.49Å; K270-S324 PolarHBondContact O-OG 3.36Å; N271-S324 WeakPolarHBondContact CA-OG 3.34Å; H272-S324 PolarHBondContact N-OG 2.95Å; Y311-S324 VanDerWaalsContact CD2-OG 3.31Å; Y311-S324 WeakPolarHBondContact CD2-OG 3.4Å; S324-N326 VanDerWaalsContact CB-OD1 3.24Å; S324-N326 WeakPolarHBondContact CB-OD1 3.48Å; S324-T327 PolarHBondContact O-OG1 2.66Å
325L95.5Very high89.8Confident0 Ų042.8 Ų42.80%023%0.226CC..  trans-102.719.3-179-48.7-175.2000112.5W295 G306 E309 Y314 R323 T327 P765W295-L325 HydrophobicContact CB-CB 4.18Å; W295-L325 WeakPolarHBondContact CB-O 3.2Å; W295-L325 HydrophobicContact CD2-CB 4.27Å; W295-L325 HydrophobicContact CD2-CD1 4.49Å; W295-L325 HydrophobicContact CD2-CD2 3.96Å; W295-L325 HydrophobicContact CD2-CG 4.46Å; W295-L325 HydrophobicContact CE3-CD1 4.45Å; W295-L325 HydrophobicContact CE3-CD2 4.48Å; W295-L325 HydrophobicContact CG-CB 3.89Å; W295-L325 HydrophobicContact CG-CD2 4.36Å; W295-L325 HydrophobicContact CH2-CD2 4.4Å; W295-L325 HydrophobicContact CZ2-CD2 3.86Å; G306-L325 PolarHBondContact N-O 2.67Å; E309-L325 HydrophobicContact CG-CB 4.17Å; Y314-L325 HydrophobicContact CD1-CD1 4.41Å; Y314-L325 HydrophobicContact CE1-CD1 3.62Å; Y314-L325 HydrophobicContact CE1-CG 4.38Å; Y314-L325 HydrophobicContact CE2-CD1 4.03Å; Y314-L325 HydrophobicContact CE2-CD2 4.29Å; Y314-L325 HydrophobicContact CE2-CG 3.89Å; Y314-L325 VanDerWaalsContact OH-CD1 3.26Å; Y314-L325 WeakPolarHBondContact OH-CD1 3.43Å; Y314-L325 WeakPolarHBondContact OH-CG 3.32Å; R323-L325 HydrophobicContact CB-CD2 3.86Å; L325-T327 PolarHBondContact O-N 3.05Å; L325-P765 HydrophobicContact CD1-CB 4.11Å
326N96.1Very high89.8Confident0 Ų048.3 Ų48.30%025%0.248CC..SBendtrans-87.437.5167.562.7-29.3000111.2H272 F275 L277 A278 G306 E309 S324H272-N326 WeakPolarHBondContact CB-OD1 3.48Å; H272-N326 PolarHBondContact O-ND2 3.01Å; H272-N326 VanDerWaalsContact O-ND2 3.09Å; F275-N326 PolarHBondContact O-ND2 3.25Å; F275-N326 VanDerWaalsContact O-ND2 3.09Å; L277-N326 CarbonylContact C-O 3.47Å; L277-N326 VanDerWaalsContact CA-O 3.3Å; L277-N326 WeakPolarHBondContact CA-O 3.29Å; L277-N326 HydrophobicContact CD2-CB 4.28Å; A278-N326 PolarHBondContact N-O 2.93Å; G306-N326 VanDerWaalsContact O-CA 3.23Å; G306-N326 WeakPolarHBondContact O-CA 3.27Å; G306-N326 WeakPolarHBondContact O-CB 3.38Å; E309-N326 HydrophobicContact CB-CB 4.03Å; S324-N326 VanDerWaalsContact CB-OD1 3.24Å; S324-N326 WeakPolarHBondContact CB-OD1 3.48Å
327T97.4Very high89.8Confident0 Ų046.4 Ų46.40%024%0.241CC..EExtended strand (participates in β ladder)trans-118.6153.4-169.946.60000112.9S268 H272 A278 W295 S324 L325 N355S268-T327 PolarHBondContact OG-OG1 3.05Å; H272-T327 WeakPolarHBondContact CD2-CG2 3.32Å; A278-T327 HydrophobicContact CB-CG2 4.17Å; A278-T327 VanDerWaalsContact O-CA 3.27Å; A278-T327 WeakPolarHBondContact O-CA 3.41Å; W295-T327 PolarHBondContact N-O 2.92Å; W295-T327 PolarHBondContact NE1-OG1 3.11Å; S324-T327 PolarHBondContact O-OG1 2.66Å; L325-T327 PolarHBondContact O-N 3.05Å; T327-N355 PolarHBondContact O-ND2 3.42Å
328G97.9Very high90.1Very high0 Ų047.2 Ų47.20%022%0.22CC..EExtended strand (participates in β ladder)trans-146.8170.4167.200000111N267 A278 Y279 A280 L293N267-G328 PolarHBondContact ND2-O 3.42Å; A278-G328 PolarHBondContact O-N 2.96Å; Y279-G328 WeakPolarHBondContact CA-O 3.35Å; A280-G328 PolarHBondContact N-O 3.45Å; L293-G328 CarbonylContact O-C 3.51Å; L293-G328 VanDerWaalsContact O-CA 3.32Å; L293-G328 WeakPolarHBondContact O-CA 3.47Å
329I97.8Very high90.4Very high0 Ų040.6 Ų40.60%018%0.179CC..EExtended strand (participates in β ladder)trans-140.1148.5175.960.8167.8000109.2V260 Y263 L264 N267 A280 F286 G292 L293V260-I329 HydrophobicContact CG2-CD1 3.66Å; V260-I329 VanDerWaalsContact O-CD1 3.27Å; V260-I329 WeakPolarHBondContact O-CD1 3.45Å; Y263-I329 HydrophobicContact CD1-CB 4.04Å; Y263-I329 HydrophobicContact CD1-CD1 3.65Å; Y263-I329 HydrophobicContact CD1-CG1 4.44Å; Y263-I329 HydrophobicContact CD1-CG2 3.78Å; Y263-I329 HydrophobicContact CE1-CB 4.31Å; Y263-I329 HydrophobicContact CE1-CG2 4.06Å; Y263-I329 HydrophobicContact CG-CD1 4.34Å; L264-I329 HydrophobicContact CB-CD1 3.98Å; L264-I329 HydrophobicContact CB-CG1 4.23Å; L264-I329 HydrophobicContact CB-CG2 4.36Å; L264-I329 HydrophobicContact CD1-CG2 4.1Å; N267-I329 HydrophobicContact CB-CG2 4.24Å; A280-I329 HydrophobicContact CB-CG2 4.22Å; A280-I329 VanDerWaalsContact O-CA 3.32Å; A280-I329 WeakPolarHBondContact O-CA 3.49Å; F286-I329 HydrophobicContact CE2-CD1 4.3Å; F286-I329 HydrophobicContact CZ-CD1 4.21Å; G292-I329 CarbonylContact C-O 3.58Å; G292-I329 WeakPolarHBondContact CA-O 3.49Å; L293-I329 HydrophobicContact CB-CD1 4.16Å; L293-I329 HydrophobicContact CB-CG1 3.95Å; L293-I329 PolarHBondContact N-O 3.2Å; L293-I329 WeakPolarHBondContact O-CG1 3.43Å; L293-I329 PolarHBondContact O-N 2.81Å
330I97.3Very high90.4Very high1 Ų135.2 Ų35.21%0.00517%0.168CC..EExtended strand (participates in β ladder)trans-139153.4168.667.1175.7000110.6A280 L281 T282 L291 T347 L348 E351A280-I330 PolarHBondContact O-N 3.41Å; A280-I330 VanDerWaalsContact O-N 3.13Å; L281-I330 WeakPolarHBondContact CA-O 3.27Å; L281-I330 HydrophobicContact CD1-CD1 4.33Å; L281-I330 HydrophobicContact CD1-CG1 4.15Å; L281-I330 HydrophobicContact CD2-CD1 4.16Å; L281-I330 HydrophobicContact CD2-CG1 4.42Å; L281-I330 HydrophobicContact CG-CD1 3.9Å; L281-I330 HydrophobicContact CG-CG1 3.67Å; T282-I330 PolarHBondContact N-O 3.01Å; T282-I330 VanDerWaalsContact N-O 3.09Å; L291-I330 CarbonylContact O-C 3.47Å; L291-I330 WeakPolarHBondContact O-CA 3.05Å; I330-T347 HydrophobicContact CB-CG2 4.27Å; I330-T347 HydrophobicContact CG2-CG2 3.84Å; I330-L348 HydrophobicContact CD1-CB 4.01Å; I330-L348 HydrophobicContact CD1-CD1 4.29Å; I330-E351 HydrophobicContact CG2-CB 4.49Å; I330-E351 HydrophobicContact CG2-CG 3.85Å
331T96.2Very high90.4Very high1 Ų128.8 Ų28.81%0.00614%0.143CC..EExtended strand (participates in β ladder)trans-115.1147.3171-176.10000111.9T282 R284 F286 L291 V333T282-T331 WeakPolarHBondContact O-CA 3.35Å; T282-T331 PolarHBondContact O-OG1 2.87Å; R284-T331 PolarHBondContact N-OG1 2.97Å; R284-T331 VanDerWaalsContact O-CB 3.27Å; R284-T331 WeakPolarHBondContact O-CB 3.4Å; R284-T331 PolarHBondContact O-OG1 3.26Å; F286-T331 HydrophobicContact CD2-CG2 3.69Å; F286-T331 HydrophobicContact CE2-CG2 4.09Å; L291-T331 PolarHBondContact O-N 3.44Å; T331-V333 VanDerWaalsContact C-N 3.32Å; T331-V333 VanDerWaalsContact CG2-O 3.28Å; T331-V333 WeakPolarHBondContact CG2-O 3.42Å; T331-V333 PolarHBondContact OG1-N 3.28Å
332L94.2Very high90.2Very high9 Ų929.5 Ų29.55%0.04714%0.143CC..SBendtrans-93.310.8173.6-48.4178.6000112.4L180 L203 T282 Y283 R338 V339L180-L332 HydrophobicContact CD1-CD1 3.56Å; L180-L332 HydrophobicContact CD2-CD1 4.4Å; L203-L332 HydrophobicContact CD1-CD1 4.11Å; L203-L332 HydrophobicContact CD2-CD1 3.6Å; L203-L332 HydrophobicContact CG-CD1 4.5Å; T282-L332 PolarHBondContact O-N 2.84Å; Y283-L332 HydrophobicContact CD2-CB 4.01Å; Y283-L332 HydrophobicContact CE2-CB 4.24Å; L332-R338 CarbonylContact O-C 3.57Å; L332-R338 WeakPolarHBondContact O-CA 3.12Å; L332-V339 PolarHBondContact O-N 2.91Å
333V91Very high90.2Very high8 Ų826 Ų265%0.04813%0.127CC..EExtended strand (participates in β ladder)trans-127.6137.1-178-175.60000111.2Y283 D285 T331 N337Y283-V333 HydrophobicContact CD1-CG2 3.33Å; Y283-V333 HydrophobicContact CD2-CG2 3.54Å; Y283-V333 HydrophobicContact CE1-CG2 3.28Å; Y283-V333 HydrophobicContact CE2-CG2 3.48Å; Y283-V333 VanDerWaalsContact CE2-CG2 3.48Å; Y283-V333 HydrophobicContact CG-CG2 3.44Å; Y283-V333 VanDerWaalsContact CG-CG2 3.44Å; D285-V333 HydrophobicContact CB-CG1 3.81Å; T331-V333 VanDerWaalsContact C-N 3.32Å; T331-V333 VanDerWaalsContact CG2-O 3.28Å; T331-V333 WeakPolarHBondContact CG2-O 3.42Å; T331-V333 PolarHBondContact OG1-N 3.28Å; V333-N337 WeakPolarHBondContact CA-O 3.48Å
334N86.4Confident90.3Very high7 Ų725.6 Ų25.64%0.03713%0.126CC..EExtended strand (participates in β ladder)trans-142.4125.6170.5-168.47.4000110.1G289 L291 H336 N337 V339 Y618G289-N334 VanDerWaalsContact CA-OD1 3.24Å; G289-N334 WeakPolarHBondContact CA-OD1 3.36Å; L291-N334 HydrophobicContact CD2-CB 3.67Å; N334-H336 VanDerWaalsContact C-N 3.29Å; N334-H336 PolarHBondContact O-N 2.81Å; N334-N337 PolarHBondContact N-O 2.85Å; N334-N337 PolarHBondContact O-N 2.95Å; N334-V339 HydrophobicContact CB-CG2 3.92Å; N334-Y618 WeakPolarHBondContact ND2-CD2 3.01Å
335Y82.9Confident90.3Very high40 Ų4026.1 Ų26.116%0.15713%0.129CC..THydrogen-bonded Turntrans47.552.3-176.2-60.8-70.3000112D285 G289 N337 D620 I621 R626D285-Y335 PolarHBondContact OD1-N 3.4Å; D285-Y335 VanDerWaalsContact OD2-CA 3.26Å; D285-Y335 WeakPolarHBondContact OD2-CA 3.48Å; D285-Y335 PolarHBondContact OD2-N 2.81Å; G289-Y335 PolarHBondContact N-OH 3.07Å; Y335-N337 PolarHBondContact O-N 3.27Å; Y335-N337 VanDerWaalsContact O-N 3.09Å; Y335-N337 PolarHBondContact O-ND2 3.14Å; Y335-D620 HydrophobicContact CD1-CB 4.03Å; Y335-D620 HydrophobicContact CG-CB 4.16Å; Y335-I621 WeakPolarHBondContact O-CG2 3.34Å; Y335-R626 HydrophobicContact CE1-CB 4.43Å; Y335-R626 HydrophobicContact CE1-CG 4.13Å; Y335-R626 HydrophobicContact CE2-CB 4.42Å; Y335-R626 VanDerWaalsContact OH-CB 3.28Å; Y335-R626 WeakPolarHBondContact OH-CB 3.01Å
336H83.8Confident90.3Very high145 Ų14526.9 Ų26.967%0.67113%0.133SC*.THydrogen-bonded Turntrans56.515.3-177.1-54-48.1000116.7D285 N334D285-H336 IonicContact OD2-CE1 3.75Å; D285-H336 PolarHBondContact OD2-CE1 2.74Å; D285-H336 IonicContact OD2-CG 3.87Å; D285-H336 PolarHBondContact OD2-N 3.38Å; D285-H336 IonicContact OD2-ND1 3.27Å; D285-H336 PolarHBondContact OD2-ND1 2.94Å; D285-H336 VanDerWaalsContact OD2-ND1 3.15Å; N334-H336 VanDerWaalsContact C-N 3.29Å; N334-H336 PolarHBondContact O-N 2.81Å
337N80.7Confident90.2Very high57 Ų5727.4 Ų27.431%0.30514%0.136SC..EExtended strand (participates in β ladder)trans-112.2143175.5-70.5-92.6000110.8V333 N334 Y335 V339 P608V333-N337 WeakPolarHBondContact CA-O 3.48Å; N334-N337 PolarHBondContact N-O 2.85Å; N334-N337 PolarHBondContact O-N 2.95Å; Y335-N337 PolarHBondContact O-N 3.27Å; Y335-N337 VanDerWaalsContact O-N 3.09Å; Y335-N337 PolarHBondContact O-ND2 3.14Å; N337-V339 PolarHBondContact O-N 3.28Å; N337-P608 WeakPolarHBondContact ND2-CB 3.43Å
338R85.2Confident90.3Very high97 Ų9727.4 Ų27.437%0.36614%0.136SC..EExtended strand (participates in β ladder)trans-64.6124.1173-168.7179.1-170.9-88.815.9108.5E188 Y283 L332E188-R338 IonicContact OE1-CZ 2.66Å; E188-R338 VanDerWaalsContact OE1-CZ 3.25Å; E188-R338 IonicContact OE1-NE 2.73Å; E188-R338 PolarHBondContact OE1-NE 3.18Å; E188-R338 IonicContact OE1-NH2 3.52Å; E188-R338 PolarHBondContact OE1-NH2 2.66Å; E188-R338 IonicContact OE2-NH2 3.72Å; Y283-R338 HydrophobicContact CE2-CG 4.28Å; L332-R338 CarbonylContact O-C 3.57Å; L332-R338 WeakPolarHBondContact O-CA 3.12Å
339V86.1Confident90.2Very high10 Ų1027.4 Ų27.46%0.06114%0.136CC..PPolyproline II helixtrans-65.4135.4175.4177.70000108.5L291 L332 N334 N337 V343L291-V339 HydrophobicContact CD2-CG2 3.78Å; L332-V339 PolarHBondContact O-N 2.91Å; N334-V339 HydrophobicContact CB-CG2 3.92Å; N337-V339 PolarHBondContact O-N 3.28Å; V339-V343 HydrophobicContact CG1-CB 3.7Å; V339-V343 HydrophobicContact CG1-CG1 3.65Å
340P83.7Confident90.2Very high74 Ų7428.7 Ų28.748%0.48114%0.142SC..PPolyproline II helixtrans-58.2141.2175.3-2534.7000111.4K342 V343 S344P340-K342 VanDerWaalsContact C-N 3.29Å; P340-K342 PolarHBondContact O-N 3.41Å; P340-V343 HydrophobicContact CB-CG2 4.28Å; P340-V343 HydrophobicContact CG-CG2 4.38Å; P340-V343 WeakPolarHBondContact O-CA 3.39Å; P340-V343 PolarHBondContact O-N 3.46Å; P340-S344 PolarHBondContact O-N 3.32Å
341P84.6Confident90.3Very high23 Ų2329.2 Ų29.215%0.14914%0.144CC..Hα-helixtrans-53.5-43-176.1-26.133.5000113.5D80 V343 S344 Q345D80-P341 WeakPolarHBondContact OD2-CB 3.46Å; D80-P341 WeakPolarHBondContact OD2-CD 3.47Å; P341-V343 VanDerWaalsContact C-N 3.28Å; P341-V343 PolarHBondContact O-N 2.99Å; P341-S344 PolarHBondContact O-N 3.46Å; P341-S344 PolarHBondContact O-OG 3.43Å; P341-Q345 WeakPolarHBondContact O-CB 3.36Å; P341-Q345 VanDerWaalsContact O-CG 3.24Å; P341-Q345 WeakPolarHBondContact O-CG 3.36Å; P341-Q345 PolarHBondContact O-N 2.88Å; P341-Q345 PolarHBondContact O-OE1 3.13Å
342K83.6Confident90.4Very high50 Ų5029.2 Ų29.222%0.21714%0.144CC..Hα-helixtrans-55.5-39.1173.4-165.7173.1-169-173.50113.9D78 D80 P340 L346 G384D78-K342 HydrophobicContact CB-CD 4.35Å; D78-K342 WeakPolarHBondContact OD2-CE 3.07Å; D78-K342 IonicContact OD2-NZ 2.72Å; D78-K342 PolarHBondContact OD2-NZ 3.22Å; D80-K342 PolarHBondContact OD2-N 3.1Å; D80-K342 VanDerWaalsContact OD2-N 3.13Å; P340-K342 VanDerWaalsContact C-N 3.29Å; P340-K342 PolarHBondContact O-N 3.41Å; K342-L346 VanDerWaalsContact O-CG 3.29Å; K342-L346 WeakPolarHBondContact O-CG 3.33Å; K342-L346 PolarHBondContact O-N 3.16Å; K342-L346 VanDerWaalsContact O-N 3.13Å; K342-G384 VanDerWaalsContact CD-O 3.27Å; K342-G384 WeakPolarHBondContact CD-O 3.23Å; K342-G384 WeakPolarHBondContact CE-O 3.44Å; K342-G384 PolarHBondContact NZ-O 3.19Å
343V88.8Confident90.6Very high11 Ų1128.8 Ų28.87%0.06714%0.142CC..Hα-helixtrans-75.2-36.4179.4178.30000111.5L291 V339 P340 P341 L346 T347 T382L291-V343 HydrophobicContact CD1-CG1 4.17Å; V339-V343 HydrophobicContact CG1-CB 3.7Å; V339-V343 HydrophobicContact CG1-CG1 3.65Å; P340-V343 HydrophobicContact CB-CG2 4.28Å; P340-V343 HydrophobicContact CG-CG2 4.38Å; P340-V343 WeakPolarHBondContact O-CA 3.39Å; P340-V343 PolarHBondContact O-N 3.46Å; P341-V343 VanDerWaalsContact C-N 3.28Å; P341-V343 PolarHBondContact O-N 2.99Å; V343-L346 PolarHBondContact O-N 2.99Å; V343-T347 WeakPolarHBondContact O-CB 3.27Å; V343-T347 PolarHBondContact O-N 3.43Å; V343-T347 PolarHBondContact O-OG1 3.28Å; V343-T382 HydrophobicContact CG1-CG2 4.27Å
344S93.8Very high90.9Very high5 Ų528.7 Ų28.74%0.03514%0.141CC..Hα-helixtrans-71.2-33.1176.368.10000112.4H207 P340 P341 T347 L348H207-S344 PolarHBondContact CE1-OG 3.22Å; H207-S344 WeakPolarHBondContact NE2-CB 3.31Å; H207-S344 PolarHBondContact NE2-OG 3.13Å; P340-S344 PolarHBondContact O-N 3.32Å; P341-S344 PolarHBondContact O-N 3.46Å; P341-S344 PolarHBondContact O-OG 3.43Å; S344-T347 WeakPolarHBondContact O-CB 3.27Å; S344-T347 PolarHBondContact O-N 3.2Å; S344-L348 PolarHBondContact O-N 2.87Å
345Q93.7Very high91.4Very high10 Ų1028.4 Ų28.45%0.04714%0.139CC..Hα-helixtrans-62.2-48.2170.4-75.4163-1200112.2H70 N206 A210 P341 T347 L348 A349H70-Q345 PolarHBondContact CD2-NE2 2.98Å; H70-Q345 PolarHBondContact CE1-NE2 3.05Å; H70-Q345 PolarHBondContact CE1-OE1 3.46Å; H70-Q345 VanDerWaalsContact CE1-OE1 3.32Å; H70-Q345 PolarHBondContact NE2-NE2 3.4Å; N206-Q345 PolarHBondContact O-NE2 2.92Å; N206-Q345 VanDerWaalsContact O-NE2 3.12Å; A210-Q345 HydrophobicContact CB-CB 3.66Å; A210-Q345 HydrophobicContact CB-CG 3.53Å; P341-Q345 WeakPolarHBondContact O-CB 3.36Å; P341-Q345 VanDerWaalsContact O-CG 3.24Å; P341-Q345 WeakPolarHBondContact O-CG 3.36Å; P341-Q345 PolarHBondContact O-N 2.88Å; P341-Q345 PolarHBondContact O-OE1 3.13Å; Q345-T347 VanDerWaalsContact C-N 3.29Å; Q345-T347 PolarHBondContact O-N 3.22Å; Q345-L348 WeakPolarHBondContact O-CB 3.24Å; Q345-L348 PolarHBondContact O-N 2.79Å; Q345-L348 VanDerWaalsContact O-N 3.16Å; Q345-A349 PolarHBondContact O-N 3.19Å
346L94.3Very high92.1Very high16 Ų1626.5 Ų26.58%0.08413%0.132CC..Hα-helixtrans-65-33.4175.1-68.6178.3000112.4I214 K342 V343 A349 H350 N389I214-L346 HydrophobicContact CD1-CD2 3.75Å; K342-L346 VanDerWaalsContact O-CG 3.29Å; K342-L346 WeakPolarHBondContact O-CG 3.33Å; K342-L346 PolarHBondContact O-N 3.16Å; K342-L346 VanDerWaalsContact O-N 3.13Å; V343-L346 PolarHBondContact O-N 2.99Å; L346-A349 PolarHBondContact O-N 2.92Å; L346-H350 WeakPolarHBondContact O-CB 3.29Å; L346-H350 PolarHBondContact O-N 3.26Å; L346-N389 HydrophobicContact CD1-CB 3.92Å; L346-N389 VanDerWaalsContact CD2-O 3.25Å; L346-N389 WeakPolarHBondContact CD2-O 3.49Å
347T96Very high92.7Very high11 Ų1120 Ų207%0.06711%0.105CC..Hα-helixtrans-61.2-45.3171.3-55.60000110.7L291 I330 V343 S344 Q345 A349 H350 E351L291-T347 HydrophobicContact CB-CG2 3.58Å; I330-T347 HydrophobicContact CB-CG2 4.27Å; I330-T347 HydrophobicContact CG2-CG2 3.84Å; V343-T347 WeakPolarHBondContact O-CB 3.27Å; V343-T347 PolarHBondContact O-N 3.43Å; V343-T347 PolarHBondContact O-OG1 3.28Å; S344-T347 WeakPolarHBondContact O-CB 3.27Å; S344-T347 PolarHBondContact O-N 3.2Å; Q345-T347 VanDerWaalsContact C-N 3.29Å; Q345-T347 PolarHBondContact O-N 3.22Å; T347-A349 VanDerWaalsContact C-N 3.35Å; T347-A349 PolarHBondContact O-N 2.96Å; T347-H350 WeakPolarHBondContact O-CB 3.25Å; T347-H350 PolarHBondContact O-N 3.39Å; T347-E351 WeakPolarHBondContact O-CG 3.49Å; T347-E351 PolarHBondContact O-N 3.06Å
348L97.5Very high93.5Very high1 Ų117.3 Ų17.31%0.0059%0.09CC..Hα-helixtrans-61.2-43.6174.7-175.159.9000111.8M174 H207 I208 V211 Y279 I330 S344 Q345 H350 E351 I352M174-L348 HydrophobicContact CE-CD2 4.47Å; H207-L348 HydrophobicContact CB-CD2 3.75Å; I208-L348 HydrophobicContact CD1-CD2 4.43Å; V211-L348 HydrophobicContact CG2-CB 4.24Å; V211-L348 HydrophobicContact CG2-CD2 3.88Å; V211-L348 HydrophobicContact CG2-CG 3.92Å; Y279-L348 HydrophobicContact CD1-CD1 3.41Å; Y279-L348 VanDerWaalsContact CD1-CD1 3.41Å; Y279-L348 HydrophobicContact CE1-CD1 3.48Å; Y279-L348 VanDerWaalsContact CE1-CD1 3.48Å; Y279-L348 HydrophobicContact CG-CD1 4.02Å; I330-L348 HydrophobicContact CD1-CB 4.01Å; I330-L348 HydrophobicContact CD1-CD1 4.29Å; S344-L348 PolarHBondContact O-N 2.87Å; Q345-L348 WeakPolarHBondContact O-CB 3.24Å; Q345-L348 PolarHBondContact O-N 2.79Å; Q345-L348 VanDerWaalsContact O-N 3.16Å; L348-H350 VanDerWaalsContact C-N 3.29Å; L348-H350 PolarHBondContact O-N 3.29Å; L348-E351 PolarHBondContact O-N 3.2Å; L348-I352 HydrophobicContact CD1-CD1 3.98Å; L348-I352 HydrophobicContact CD1-CG1 4.2Å; L348-I352 HydrophobicContact CD2-CD1 4.44Å; L348-I352 HydrophobicContact CG-CD1 3.81Å; L348-I352 HydrophobicContact CG-CG1 4.41Å; L348-I352 WeakPolarHBondContact O-CB 3.45Å; L348-I352 VanDerWaalsContact O-CG1 3.26Å; L348-I352 WeakPolarHBondContact O-CG1 3.46Å; L348-I352 PolarHBondContact O-N 2.86Å
349A97.7Very high93.8Very high0 Ų015.5 Ų15.50%09%0.091CC..Hα-helixtrans-61.4-36.3177.400000112.8V211 I214 Y215 Q345 L346 T347 G353 I376V211-A349 HydrophobicContact CG2-CB 4.29Å; I214-A349 HydrophobicContact CD1-CB 3.89Å; Y215-A349 HydrophobicContact CE2-CB 4.25Å; Y215-A349 PolarHBondContact OH-O 2.94Å; Q345-A349 PolarHBondContact O-N 3.19Å; L346-A349 PolarHBondContact O-N 2.92Å; T347-A349 VanDerWaalsContact C-N 3.35Å; T347-A349 PolarHBondContact O-N 2.96Å; A349-G353 PolarHBondContact O-N 2.91Å; A349-I376 HydrophobicContact CB-CG2 4.34Å
350H97.5Very high94.2Very high26 Ų2616 Ų1612%0.129%0.093CC..Hα-helixtrans-65.7-50.5174.5179.5108.3000112.3L346 T347 L348 I352 G353 H354 H360 I376 F378L346-H350 WeakPolarHBondContact O-CB 3.29Å; L346-H350 PolarHBondContact O-N 3.26Å; T347-H350 WeakPolarHBondContact O-CB 3.25Å; T347-H350 PolarHBondContact O-N 3.39Å; L348-H350 VanDerWaalsContact C-N 3.29Å; L348-H350 PolarHBondContact O-N 3.29Å; H350-I352 VanDerWaalsContact C-N 3.33Å; H350-I352 PolarHBondContact O-N 3.46Å; H350-G353 VanDerWaalsContact O-CA 3.31Å; H350-G353 WeakPolarHBondContact O-CA 3.43Å; H350-G353 PolarHBondContact O-N 3.33Å; H350-H354 AromaticContact CD2-CD2 3.56Å; H350-H354 AromaticContact CD2-NE2 3.44Å; H350-H354 PolarHBondContact CD2-NE2 3.35Å; H350-H354 AromaticContact CE1-NE2 3.92Å; H350-H354 AromaticContact NE2-CD2 3.6Å; H350-H354 AromaticContact NE2-CE1 3.99Å; H350-H354 AromaticContact NE2-NE2 2.94Å; H350-H354 PolarHBondContact NE2-NE2 2.91Å; H350-H354 PolarHBondContact O-N 3.16Å; H350-H360 AromaticContact CE1-CD2 3.61Å; H350-H360 AromaticContact CE1-NE2 3.82Å; H350-H360 AromaticContact NE2-CD2 3.67Å; H350-H360 AromaticContact NE2-NE2 3.48Å; H350-H360 PolarHBondContact NE2-NE2 2.75Å; H350-I376 HydrophobicContact CB-CG2 4.09Å; H350-I376 PolarHBondContact ND1-O 3.43Å; H350-F378 PolarHBondContact CE1-O 3.08Å; H350-F378 VanDerWaalsContact CE1-O 3.28Å
351E98.2Very high94.7Very high12 Ų1212.8 Ų12.86%0.0567%0.071CC..Hα-helixtrans-64.5-37.7178.7-64.2-48.7148.900112.1Y279 G292 L293 A294 I330 T347 L348 G353 H354 N355Y279-E351 HydrophobicContact CE1-CB 3.79Å; Y279-E351 VanDerWaalsContact OH-CB 3.32Å; Y279-E351 WeakPolarHBondContact OH-CB 3.46Å; Y279-E351 PolarHBondContact OH-O 2.83Å; Y279-E351 VanDerWaalsContact OH-O 3.13Å; G292-E351 VanDerWaalsContact C-CD 3.5Å; G292-E351 WeakPolarHBondContact CA-OE1 3.28Å; L293-E351 VanDerWaalsContact CA-OE2 3.24Å; L293-E351 WeakPolarHBondContact CA-OE2 3.4Å; L293-E351 VanDerWaalsContact N-CD 3.33Å; L293-E351 PolarHBondContact N-OE1 3.46Å; L293-E351 PolarHBondContact N-OE2 3.34Å; A294-E351 HydrophobicContact CB-CB 3.98Å; A294-E351 WeakPolarHBondContact CB-O 3.48Å; A294-E351 VanDerWaalsContact CB-OE2 3.28Å; A294-E351 WeakPolarHBondContact CB-OE2 3.32Å; A294-E351 PolarHBondContact N-OE2 3.49Å; I330-E351 HydrophobicContact CG2-CB 4.49Å; I330-E351 HydrophobicContact CG2-CG 3.85Å; T347-E351 WeakPolarHBondContact O-CG 3.49Å; T347-E351 PolarHBondContact O-N 3.06Å; L348-E351 PolarHBondContact O-N 3.2Å; E351-G353 PolarHBondContact O-N 2.81Å; E351-H354 WeakPolarHBondContact O-CB 3.46Å; E351-H354 PolarHBondContact O-N 3.29Å; E351-H354 IonicContact OE2-CD2 2.86Å; E351-N355 PolarHBondContact O-N 3.3Å
352I98.3Very high94.8Very high1 Ų116.7 Ų16.71%0.0058%0.084CC..Hα-helixtrans-64.3-34.5170.7-66.5173.6000110V211 Y215 F228 L277 Y279 L348 H350 H354 N355 F356V211-I352 HydrophobicContact CG1-CD1 3.89Å; V211-I352 HydrophobicContact CG2-CD1 4.18Å; Y215-I352 HydrophobicContact CE1-CG2 4.1Å; Y215-I352 HydrophobicContact CE2-CG2 4.29Å; Y215-I352 VanDerWaalsContact OH-C 3.28Å; Y215-I352 WeakPolarHBondContact OH-CG2 3.35Å; F228-I352 HydrophobicContact CE1-CD1 4.35Å; F228-I352 HydrophobicContact CE1-CG2 3.65Å; F228-I352 HydrophobicContact CE2-CG2 4.4Å; F228-I352 HydrophobicContact CZ-CG2 3.45Å; F228-I352 VanDerWaalsContact CZ-CG2 3.45Å; L277-I352 HydrophobicContact CD1-CG1 4.23Å; L277-I352 HydrophobicContact CD1-CG2 4.08Å; Y279-I352 HydrophobicContact CE2-CG1 3.99Å; Y279-I352 PolarHBondContact OH-N 3.08Å; Y279-I352 VanDerWaalsContact OH-N 3.16Å; L348-I352 HydrophobicContact CD1-CD1 3.98Å; L348-I352 HydrophobicContact CD1-CG1 4.2Å; L348-I352 HydrophobicContact CD2-CD1 4.44Å; L348-I352 HydrophobicContact CG-CD1 3.81Å; L348-I352 HydrophobicContact CG-CG1 4.41Å; L348-I352 WeakPolarHBondContact O-CB 3.45Å; L348-I352 VanDerWaalsContact O-CG1 3.26Å; L348-I352 WeakPolarHBondContact O-CG1 3.46Å; L348-I352 PolarHBondContact O-N 2.86Å; H350-I352 VanDerWaalsContact C-N 3.33Å; H350-I352 PolarHBondContact O-N 3.46Å; I352-H354 VanDerWaalsContact C-N 3.34Å; I352-H354 PolarHBondContact O-N 2.97Å; I352-N355 CarbonylContact O-C 3.51Å; I352-N355 WeakPolarHBondContact O-CA 3.44Å; I352-N355 WeakPolarHBondContact O-CB 3.48Å; I352-N355 PolarHBondContact O-N 3.33Å; I352-F356 HydrophobicContact CG2-CD2 3.68Å; I352-F356 HydrophobicContact CG2-CE2 3.61Å; I352-F356 VanDerWaalsContact O-CD2 3.26Å; I352-F356 WeakPolarHBondContact O-CD2 3.49Å; I352-F356 PolarHBondContact O-N 3.48Å
353G98.2Very high95Very high0 Ų016.6 Ų16.60%09%0.089CC..Hα-helixtrans-62.2-39.6175.900000112.7Y215 A349 H350 E351 F356 G357 S358Y215-G353 VanDerWaalsContact OH-CA 3.27Å; Y215-G353 WeakPolarHBondContact OH-CA 3.44Å; Y215-G353 PolarHBondContact OH-N 3.16Å; A349-G353 PolarHBondContact O-N 2.91Å; H350-G353 VanDerWaalsContact O-CA 3.31Å; H350-G353 WeakPolarHBondContact O-CA 3.43Å; H350-G353 PolarHBondContact O-N 3.33Å; E351-G353 PolarHBondContact O-N 2.81Å; G353-F356 CarbonylContact O-C 3.55Å; G353-F356 PolarHBondContact O-N 3.38Å; G353-G357 PolarHBondContact O-N 2.95Å; G353-G357 VanDerWaalsContact O-N 3.09Å; G353-S358 PolarHBondContact O-N 2.92Å
354H97.5Very high94.9Very high7 Ų720.3 Ų20.33%0.03212%0.115CC..Hα-helixtrans-60.7-48.8167.2-73.9-58.7000111.2A294 V296 A297 H350 E351 I352 F356 G357 S358 H360A294-H354 HydrophobicContact CB-CB 4.15Å; V296-H354 CarbonylContact C-O 3.37Å; V296-H354 VanDerWaalsContact CA-O 3.25Å; V296-H354 WeakPolarHBondContact CA-O 3.42Å; V296-H354 HydrophobicContact CG2-CB 4.14Å; A297-H354 PolarHBondContact N-O 3.09Å; H350-H354 AromaticContact CD2-CD2 3.56Å; H350-H354 AromaticContact CD2-NE2 3.44Å; H350-H354 PolarHBondContact CD2-NE2 3.35Å; H350-H354 AromaticContact CE1-NE2 3.92Å; H350-H354 AromaticContact NE2-CD2 3.6Å; H350-H354 AromaticContact NE2-CE1 3.99Å; H350-H354 AromaticContact NE2-NE2 2.94Å; H350-H354 PolarHBondContact NE2-NE2 2.91Å; H350-H354 PolarHBondContact O-N 3.16Å; E351-H354 WeakPolarHBondContact O-CB 3.46Å; E351-H354 PolarHBondContact O-N 3.29Å; E351-H354 IonicContact OE2-CD2 2.86Å; I352-H354 VanDerWaalsContact C-N 3.34Å; I352-H354 PolarHBondContact O-N 2.97Å; H354-F356 PolarHBondContact O-N 2.94Å; H354-G357 WeakPolarHBondContact O-CA 3Å; H354-G357 PolarHBondContact O-N 3.44Å; H354-S358 WeakPolarHBondContact CA-O 3.05Å; H354-S358 PolarHBondContact ND1-O 3.33Å; H354-H360 AromaticContact CE1-CD2 3.45Å; H354-H360 PolarHBondContact CE1-CD2 2.84Å; H354-H360 VanDerWaalsContact CE1-CD2 3.45Å; H354-H360 AromaticContact CE1-NE2 3.4Å; H354-H360 PolarHBondContact CE1-NE2 3.03Å; H354-H360 AromaticContact NE2-CD2 3.62Å; H354-H360 AromaticContact NE2-NE2 3.29Å; H354-H360 PolarHBondContact NE2-NE2 2.64Å
355N98.1Very high94.8Very high0 Ų025.8 Ų25.80%014%0.14CC..Hα-helixtrans-62.1-24176.9-68.5151.9000114L277 Y279 W295 A297 G306 I307 T327 E351 I352 G357L277-N355 HydrophobicContact CD1-CB 4.11Å; L277-N355 HydrophobicContact CD2-CB 3.66Å; L277-N355 WeakPolarHBondContact CD2-OD1 3.37Å; Y279-N355 VanDerWaalsContact CE2-OD1 3.26Å; Y279-N355 WeakPolarHBondContact CE2-OD1 3.06Å; Y279-N355 PolarHBondContact OH-OD1 3.43Å; W295-N355 PolarHBondContact O-ND2 2.94Å; A297-N355 WeakPolarHBondContact CB-O 3.3Å; G306-N355 VanDerWaalsContact CA-O 3.3Å; G306-N355 WeakPolarHBondContact CA-O 3.08Å; I307-N355 PolarHBondContact N-O 3.44Å; T327-N355 PolarHBondContact O-ND2 3.42Å; E351-N355 PolarHBondContact O-N 3.3Å; I352-N355 CarbonylContact O-C 3.51Å; I352-N355 WeakPolarHBondContact O-CA 3.44Å; I352-N355 WeakPolarHBondContact O-CB 3.48Å; I352-N355 PolarHBondContact O-N 3.33Å; N355-G357 VanDerWaalsContact C-N 3.33Å
356F97.7Very high94.9Very high0 Ų025.3 Ų25.30%014%0.137CC..THydrogen-bonded Turntrans-86.5-5.9171.8-84.3-120.3000112.6Y215 I226 F228 L277 I307 I352 G353 H354 I400 V403 L404 F425Y215-F356 HydrophobicContact CE1-CD1 4.27Å; Y215-F356 HydrophobicContact CE1-CD2 4.47Å; Y215-F356 HydrophobicContact CE1-CE1 4.35Å; Y215-F356 HydrophobicContact CE1-CG 4.33Å; I226-F356 HydrophobicContact CG2-CE1 3.82Å; I226-F356 HydrophobicContact CG2-CZ 4.03Å; F228-F356 AromaticContact CE1-CE2 3.63Å; F228-F356 HydrophobicContact CE1-CE2 3.63Å; F228-F356 AromaticContact CE1-CZ 3.78Å; F228-F356 HydrophobicContact CE1-CZ 3.78Å; F228-F356 HydrophobicContact CE2-CZ 4.5Å; F228-F356 HydrophobicContact CZ-CE1 4.42Å; F228-F356 AromaticContact CZ-CE2 3.5Å; F228-F356 HydrophobicContact CZ-CE2 3.5Å; F228-F356 VanDerWaalsContact CZ-CE2 3.5Å; F228-F356 AromaticContact CZ-CZ 3.42Å; F228-F356 HydrophobicContact CZ-CZ 3.42Å; F228-F356 VanDerWaalsContact CZ-CZ 3.42Å; L277-F356 HydrophobicContact CD1-CE2 4.24Å; I307-F356 HydrophobicContact CD1-CD1 4.27Å; I307-F356 HydrophobicContact CD1-CE1 4.44Å; I307-F356 HydrophobicContact CD1-CG 4.32Å; I307-F356 HydrophobicContact CG2-CD2 3.46Å; I307-F356 VanDerWaalsContact CG2-CD2 3.46Å; I307-F356 HydrophobicContact CG2-CE2 3.31Å; I307-F356 HydrophobicContact CG2-CG 4.25Å; I307-F356 HydrophobicContact CG2-CZ 4Å; I352-F356 HydrophobicContact CG2-CD2 3.68Å; I352-F356 HydrophobicContact CG2-CE2 3.61Å; I352-F356 VanDerWaalsContact O-CD2 3.26Å; I352-F356 WeakPolarHBondContact O-CD2 3.49Å; I352-F356 PolarHBondContact O-N 3.48Å; G353-F356 CarbonylContact O-C 3.55Å; G353-F356 PolarHBondContact O-N 3.38Å; H354-F356 PolarHBondContact O-N 2.94Å; F356-I400 HydrophobicContact CB-CB 4.46Å; F356-I400 HydrophobicContact CB-CD1 4.34Å; F356-I400 HydrophobicContact CB-CG1 3.91Å; F356-I400 HydrophobicContact CB-CG2 3.96Å; F356-I400 HydrophobicContact CD1-CG2 3.85Å; F356-I400 HydrophobicContact CG-CG2 4.4Å; F356-V403 VanDerWaalsContact O-CB 3.27Å; F356-V403 WeakPolarHBondContact O-CB 2.96Å; F356-V403 WeakPolarHBondContact O-CG2 3.45Å; F356-L404 HydrophobicContact CD1-CD1 4.29Å; F356-L404 HydrophobicContact CD1-CD2 3.95Å; F356-L404 HydrophobicContact CD1-CG 4.15Å; F356-L404 HydrophobicContact CE1-CD1 4.43Å; F356-L404 HydrophobicContact CE1-CD2 3.78Å; F356-L404 HydrophobicContact CE1-CG 4.4Å; F356-F425 HydrophobicContact CE1-CZ 4.2Å; F356-F425 HydrophobicContact CZ-CE1 4.43Å; F356-F425 HydrophobicContact CZ-CZ 4.04Å
357G95.8Very high94.7Very high10 Ų1028 Ų2810%0.10315%0.149CC..THydrogen-bonded Turntrans97.514.6168.500000115.3A297 G353 H354 N355A297-G357 VanDerWaalsContact O-CA 3.27Å; A297-G357 WeakPolarHBondContact O-CA 3.46Å; G353-G357 PolarHBondContact O-N 2.95Å; G353-G357 VanDerWaalsContact O-N 3.09Å; H354-G357 WeakPolarHBondContact O-CA 3Å; H354-G357 PolarHBondContact O-N 3.44Å; N355-G357 VanDerWaalsContact C-N 3.33Å
358S96.3Very high94.5Very high0 Ų030.5 Ų30.50%017%0.166CC..  trans-74129.4163.8-1670000109.4G353 H354 S396G353-S358 PolarHBondContact O-N 2.92Å; H354-S358 WeakPolarHBondContact CA-O 3.05Å; H354-S358 PolarHBondContact ND1-O 3.33Å; S358-S396 WeakPolarHBondContact OG-CA 3.32Å; S358-S396 WeakPolarHBondContact OG-CB 3.24Å
359P93.3Very high93.9Very high58 Ų5830.9 Ų30.938%0.37717%0.17SC..  trans-71.1-179155.334.9-34.6000110N399P359-N399 WeakPolarHBondContact CD-ND2 3.36Å
360H93.9Very high93.2Very high22 Ų2233.3 Ų33.310%0.10218%0.183CC..SBendtrans-58.7150.3167-62.6140.6000112.4H350 H354 Y362 M377 A379 N631H350-H360 AromaticContact CE1-CD2 3.61Å; H350-H360 AromaticContact CE1-NE2 3.82Å; H350-H360 AromaticContact NE2-CD2 3.67Å; H350-H360 AromaticContact NE2-NE2 3.48Å; H350-H360 PolarHBondContact NE2-NE2 2.75Å; H354-H360 AromaticContact CE1-CD2 3.45Å; H354-H360 PolarHBondContact CE1-CD2 2.84Å; H354-H360 VanDerWaalsContact CE1-CD2 3.45Å; H354-H360 AromaticContact CE1-NE2 3.4Å; H354-H360 PolarHBondContact CE1-NE2 3.03Å; H354-H360 AromaticContact NE2-CD2 3.62Å; H354-H360 AromaticContact NE2-NE2 3.29Å; H354-H360 PolarHBondContact NE2-NE2 2.64Å; H360-Y362 PolarHBondContact O-N 2.97Å; H360-M377 CarbonylContact C-O 3.31Å; H360-M377 WeakPolarHBondContact CA-O 3.31Å; H360-A379 HydrophobicContact CB-CB 3.83Å; H360-N631 PolarHBondContact ND1-OD1 3.17Å
361D93.4Very high92.3Very high6 Ų636.6 Ų36.63%0.03221%0.207CC..  trans-63.7124.9179.5-75.1-43.7000112.4C366 M377 S393 S396D361-C366 HydrophobicContact CB-CB 4.02Å; D361-C366 VanDerWaalsContact CB-O 3.26Å; D361-C366 WeakPolarHBondContact CB-O 3.31Å; D361-M377 PolarHBondContact N-O 3.03Å; D361-M377 VanDerWaalsContact OD2-C 3.31Å; D361-M377 WeakPolarHBondContact OD2-CA 3.08Å; D361-M377 WeakPolarHBondContact OD2-CB 3.42Å; D361-M377 PolarHBondContact OD2-N 2.83Å; D361-S393 WeakPolarHBondContact OD1-CB 3.45Å; D361-S393 PolarHBondContact OD1-OG 2.68Å; D361-S396 PolarHBondContact OD1-OG 2.86Å
362Y86.6Confident91.6Very high104 Ų10440.1 Ų40.141%0.40823%0.226SC..  trans-163.4144.1177.7179.6-91.9000108.7H360H360-Y362 PolarHBondContact O-N 2.97Å
363P88Confident91.1Very high49 Ų4940 Ų4032%0.31823%0.225SC..SBendcis-85.4-1610.536.4-36000112.9H365 C366P363-H365 VanDerWaalsContact C-N 3.27Å; P363-H365 PolarHBondContact O-N 3.19Å; P363-C366 PolarHBondContact O-N 3.4Å
364S86.7Confident90.8Very high88 Ų8840.4 Ų40.462%0.61523%0.227SC*.G310 helixtrans-48.6-35.5-169.249.30000116.3C366 Q367S364-C366 PolarHBondContact O-N 3.29Å; S364-C366 VanDerWaalsContact O-N 3.15Å; S364-Q367 CarbonylContact O-C 3.28Å; S364-Q367 VanDerWaalsContact O-C 3.31Å; S364-Q367 PolarHBondContact O-N 2.77Å
365H92.4Very high90.7Very high121 Ų12142.8 Ų42.856%0.5624%0.236SC*.G310 helixtrans-65.2-16.7179.269.3-97.6000114.2P363P363-H365 VanDerWaalsContact C-N 3.27Å; P363-H365 PolarHBondContact O-N 3.19Å
366C94.6Very high90.6Very high0 Ų043.3 Ų43.30%024%0.239CC..G310 helixtrans-99.26173.1-70.70000113.1D361 P363 S364 Y375 S393 C395D361-C366 HydrophobicContact CB-CB 4.02Å; D361-C366 VanDerWaalsContact CB-O 3.26Å; D361-C366 WeakPolarHBondContact CB-O 3.31Å; P363-C366 PolarHBondContact O-N 3.4Å; S364-C366 PolarHBondContact O-N 3.29Å; S364-C366 VanDerWaalsContact O-N 3.15Å; C366-Y375 WeakPolarHBondContact O-CD2 3.48Å; C366-S393 PolarHBondContact SG-OG 3.32Å; C366-C395 HydrophobicContact CB-CB 3.81Å; C366-C395 WeakPolarHBondContact CB-SG 2.96Å; C366-C395 WeakPolarHBondContact SG-CB 3.31Å; C366-C395 PolarHBondContact SG-N 3.49Å; C366-C395 VanDerWaalsContact SG-N 3.37Å; C366-C395 CovalentContact SG-SG 2.04Å; C366-C395 PolarHBondContact SG-SG 2.73Å
367Q91.8Very high90.5Very high71 Ų7143.3 Ų43.333%0.33224%0.239SC..  trans-141.870.5175.449.2167.632.300109.6S364 G369 N374 F378S364-Q367 CarbonylContact O-C 3.28Å; S364-Q367 VanDerWaalsContact O-C 3.31Å; S364-Q367 PolarHBondContact O-N 2.77Å; Q367-G369 VanDerWaalsContact C-N 3.3Å; Q367-G369 PolarHBondContact O-N 3.14Å; Q367-N374 WeakPolarHBondContact CA-OD1 3.06Å; Q367-N374 PolarHBondContact O-OD1 3.21Å; Q367-F378 HydrophobicContact CB-CD2 3.86Å; Q367-F378 HydrophobicContact CB-CE2 4.01Å
368P90.1Very high90.4Very high65 Ų6544.1 Ų44.142%0.42224%0.24SC..  trans-73.5-12.1-165.629.3-36.1000115.2G373 Y375P368-G373 WeakPolarHBondContact CG-O 3.15Å; P368-Y375 HydrophobicContact CG-CD2 4.41Å; P368-Y375 HydrophobicContact CG-CE2 3.9Å
369G86.4Confident90Very high9 Ų944.6 Ų44.69%0.09324%0.244CC..  trans69.6-151.8-177.900000113.5Q367 G373 N374Q367-G369 VanDerWaalsContact C-N 3.3Å; Q367-G369 PolarHBondContact O-N 3.14Å; G369-G373 CarbonylContact O-C 3.5Å; G369-G373 WeakPolarHBondContact O-CA 3.42Å; G369-G373 PolarHBondContact O-N 2.85Å; G369-N374 WeakPolarHBondContact CA-OD1 3.42Å; G369-N374 PolarHBondContact N-OD1 3.27Å
370L82.1Confident89.7Confident51 Ų5143.3 Ų43.327%0.26724%0.236SC..THydrogen-bonded Turntrans-69.7146.9173.9-70175.8000111.2F561 Y615L370-F561 HydrophobicContact CD1-CD2 3.92Å; L370-F561 HydrophobicContact CD1-CE2 3.74Å; L370-F561 HydrophobicContact CG-CE2 4.17Å; L370-Y615 HydrophobicContact CD2-CE2 3.93Å; L370-Y615 HydrophobicContact CG-CE2 4.12Å
371P78.9Confident89.1Confident95 Ų9542.3 Ų42.362%0.61723%0.232SC*.THydrogen-bonded Turncis-86.7-30.811.132.4-35.1000115.2G373P371-G373 VanDerWaalsContact C-N 3.27Å; P371-G373 PolarHBondContact O-N 3.13Å
372D83.1Confident88.8Confident85 Ų8543.6 Ų43.646%0.45524%0.24SC..THydrogen-bonded Turntrans-82-2.8-167.9-58.7-37.1000114.3K386 V387 N388D372-K386 WeakPolarHBondContact O-CB 3.33Å; D372-V387 PolarHBondContact O-N 3.2Å; D372-N388 WeakPolarHBondContact CB-ND2 3.3Å; D372-N388 WeakPolarHBondContact O-CB 3.38Å; D372-N388 PolarHBondContact O-N 3.48Å; D372-N388 PolarHBondContact O-ND2 3.5Å
373G87.2Confident88.4Confident0 Ų040.1 Ų40.10%023%0.231CC..  trans77.7174.8179.300000113.4P368 G369 P371 N388P368-G373 WeakPolarHBondContact CG-O 3.15Å; G369-G373 CarbonylContact O-C 3.5Å; G369-G373 WeakPolarHBondContact O-CA 3.42Å; G369-G373 PolarHBondContact O-N 2.85Å; P371-G373 VanDerWaalsContact C-N 3.27Å; P371-G373 PolarHBondContact O-N 3.13Å; G373-N388 VanDerWaalsContact O-CB 3.32Å; G373-N388 WeakPolarHBondContact O-CB 2.83Å; G373-N388 PolarHBondContact O-ND2 2.8Å
374N92.7Very high88.1Confident7 Ų737.9 Ų37.94%0.03722%0.216CC..  trans-83.7158.5174.5-60.4-53.3000112Q367 G369 F378 N388 N389Q367-N374 WeakPolarHBondContact CA-OD1 3.06Å; Q367-N374 PolarHBondContact O-OD1 3.21Å; G369-N374 WeakPolarHBondContact CA-OD1 3.42Å; G369-N374 PolarHBondContact N-OD1 3.27Å; N374-F378 HydrophobicContact CB-CB 3.64Å; N374-F378 HydrophobicContact CB-CD1 3.9Å; N374-F378 HydrophobicContact CB-CD2 3.74Å; N374-F378 HydrophobicContact CB-CE2 4.37Å; N374-F378 HydrophobicContact CB-CG 3.47Å; N374-F378 VanDerWaalsContact CB-CG 3.47Å; N374-F378 WeakPolarHBondContact ND2-CE1 3.4Å; N374-F378 VanDerWaalsContact ND2-CZ 3.33Å; N374-F378 WeakPolarHBondContact ND2-CZ 3.43Å; N374-N388 CarbonylContact O-C 3.59Å; N374-N389 WeakPolarHBondContact O-CA 3.2Å; N374-N389 PolarHBondContact O-N 2.85Å; N374-N389 PolarHBondContact O-ND2 3.22Å
375Y95.3Very high87.5Confident57 Ų5736 Ų3622%0.22420%0.199CC..  trans-75.3171.2176.9-63.6-82.6000112.5C366 P368 M377 F378 N388 K391 S393C366-Y375 WeakPolarHBondContact O-CD2 3.48Å; P368-Y375 HydrophobicContact CG-CD2 4.41Å; P368-Y375 HydrophobicContact CG-CE2 3.9Å; Y375-M377 VanDerWaalsContact C-N 3.26Å; Y375-M377 PolarHBondContact O-N 3.16Å; Y375-F378 WeakPolarHBondContact O-CB 3.13Å; Y375-F378 PolarHBondContact O-N 3.45Å; Y375-F378 VanDerWaalsContact O-N 3.16Å; Y375-N388 WeakPolarHBondContact CA-O 3.28Å; Y375-N388 HydrophobicContact CD1-CB 3.87Å; Y375-N388 HydrophobicContact CE1-CB 3.99Å; Y375-N388 HydrophobicContact CG-CB 4.24Å; Y375-K391 WeakPolarHBondContact CB-O 3.47Å; Y375-K391 HydrophobicContact CD1-CB 4.15Å; Y375-K391 WeakPolarHBondContact CD1-O 3.36Å; Y375-K391 HydrophobicContact CE1-CB 4.42Å; Y375-S393 VanDerWaalsContact CD2-CB 3.48Å
376I95.4Very high87.1Confident12 Ų1231.7 Ų31.76%0.06218%0.179CC..THydrogen-bonded Turntrans-50.9-41.1-176.9-69.4165.3000113I214 A349 H350 F378 N389 K391 F392I214-I376 HydrophobicContact CD1-CD1 4.16Å; I214-I376 HydrophobicContact CG2-CD1 3.46Å; I214-I376 VanDerWaalsContact CG2-CD1 3.46Å; A349-I376 HydrophobicContact CB-CG2 4.34Å; H350-I376 HydrophobicContact CB-CG2 4.09Å; H350-I376 PolarHBondContact ND1-O 3.43Å; I376-F378 PolarHBondContact O-N 3.34Å; I376-N389 WeakPolarHBondContact CG1-O 3.49Å; I376-K391 WeakPolarHBondContact CG1-O 3.41Å; I376-K391 PolarHBondContact N-O 3.33Å; I376-F392 HydrophobicContact CB-CD1 4.06Å; I376-F392 HydrophobicContact CB-CE1 3.88Å; I376-F392 HydrophobicContact CB-CZ 4.43Å; I376-F392 HydrophobicContact CD1-CD1 4.26Å; I376-F392 HydrophobicContact CD1-CD2 4.04Å; I376-F392 HydrophobicContact CD1-CE1 4.09Å; I376-F392 HydrophobicContact CD1-CE2 3.88Å; I376-F392 HydrophobicContact CD1-CG 4.22Å; I376-F392 HydrophobicContact CD1-CZ 3.88Å; I376-F392 HydrophobicContact CG2-CD1 4.31Å; I376-F392 HydrophobicContact CG2-CE1 3.62Å; I376-F392 HydrophobicContact CG2-CZ 4.01Å
377M95.9Very high86.6Confident0 Ų035 Ų350%020%0.199CC..THydrogen-bonded Turntrans-86.819-173.9-59.9-56.5-53.100113.8H360 D361 Y375 F392H360-M377 CarbonylContact C-O 3.31Å; H360-M377 WeakPolarHBondContact CA-O 3.31Å; D361-M377 PolarHBondContact N-O 3.03Å; D361-M377 VanDerWaalsContact OD2-C 3.31Å; D361-M377 WeakPolarHBondContact OD2-CA 3.08Å; D361-M377 WeakPolarHBondContact OD2-CB 3.42Å; D361-M377 PolarHBondContact OD2-N 2.83Å; Y375-M377 VanDerWaalsContact C-N 3.26Å; Y375-M377 PolarHBondContact O-N 3.16Å; M377-F392 HydrophobicContact CG-CD1 4Å; M377-F392 HydrophobicContact CG-CE1 3.93Å; M377-F392 HydrophobicContact SD-CE1 3.97Å
378F93.8Very high86.6Confident26 Ų2632.5 Ų32.511%0.11419%0.188CC..  trans-64.5138.3174.9-174.1-116.7000112.6H350 Q367 N374 Y375 I376 S380H350-F378 PolarHBondContact CE1-O 3.08Å; H350-F378 VanDerWaalsContact CE1-O 3.28Å; Q367-F378 HydrophobicContact CB-CD2 3.86Å; Q367-F378 HydrophobicContact CB-CE2 4.01Å; N374-F378 HydrophobicContact CB-CB 3.64Å; N374-F378 HydrophobicContact CB-CD1 3.9Å; N374-F378 HydrophobicContact CB-CD2 3.74Å; N374-F378 HydrophobicContact CB-CE2 4.37Å; N374-F378 HydrophobicContact CB-CG 3.47Å; N374-F378 VanDerWaalsContact CB-CG 3.47Å; N374-F378 WeakPolarHBondContact ND2-CE1 3.4Å; N374-F378 VanDerWaalsContact ND2-CZ 3.33Å; N374-F378 WeakPolarHBondContact ND2-CZ 3.43Å; Y375-F378 WeakPolarHBondContact O-CB 3.13Å; Y375-F378 PolarHBondContact O-N 3.45Å; Y375-F378 VanDerWaalsContact O-N 3.16Å; I376-F378 PolarHBondContact O-N 3.34Å; F378-S380 VanDerWaalsContact C-N 3.3Å; F378-S380 PolarHBondContact O-N 3.14Å
379A88.9Confident86.6Confident10 Ų1029.6 Ų29.68%0.08317%0.169CC..SBendtrans-79.21.8-16800000116.3H360 A630H360-A379 HydrophobicContact CB-CB 3.83Å; A379-A630 WeakPolarHBondContact O-CB 2.83Å
380S85.6Confident86.7Confident31 Ų3130.8 Ų30.822%0.21718%0.181CC..SBendtrans-139.3-138.5-170.6-60.30000111.1F378 Y615 V628F378-S380 VanDerWaalsContact C-N 3.3Å; F378-S380 PolarHBondContact O-N 3.14Å; S380-Y615 WeakPolarHBondContact CB-O 3.47Å; S380-V628 PolarHBondContact OG-O 3.42Å
381A83.1Confident87.2Confident1 Ų133 Ų331%0.00819%0.188CC..  trans-79.1151.8-172.200000113.1P611 Y615 G617 Y618A381-P611 HydrophobicContact CB-CB 3.84Å; A381-Y615 VanDerWaalsContact CB-O 3.3Å; A381-Y615 WeakPolarHBondContact CB-O 3.14Å; A381-Y615 PolarHBondContact N-O 3.11Å; A381-Y615 WeakPolarHBondContact O-CD1 3.31Å; A381-G617 VanDerWaalsContact CB-O 3.26Å; A381-G617 WeakPolarHBondContact CB-O 3.44Å; A381-Y618 WeakPolarHBondContact CA-OH 3.39Å; A381-Y618 HydrophobicContact CB-CD1 3.79Å; A381-Y618 HydrophobicContact CB-CD2 4.16Å; A381-Y618 HydrophobicContact CB-CE1 3.45Å; A381-Y618 VanDerWaalsContact CB-CE1 3.45Å; A381-Y618 HydrophobicContact CB-CE2 3.83Å; A381-Y618 HydrophobicContact CB-CG 4.14Å; A381-Y618 VanDerWaalsContact CB-CZ 3.46Å
382T86.1Confident88Confident33 Ų3329 Ų2920%0.20216%0.161CC..  trans-135.4147.1168.4-173.80000110.4V343 G384 Y618V343-T382 HydrophobicContact CG1-CG2 4.27Å; T382-G384 PolarHBondContact OG1-N 3.29Å; T382-Y618 PolarHBondContact N-OH 3.33Å
383S79.3Confident88.7Confident32 Ų3224.9 Ų24.922%0.22414%0.14CC..  trans-92.5-17.5171.441.80000112.7D385 Y615S383-D385 WeakPolarHBondContact CB-OD1 3.21Å; S383-D385 PolarHBondContact O-N 3.42Å; S383-D385 VanDerWaalsContact O-N 3.17Å; S383-D385 PolarHBondContact OG-OD1 3.03Å; S383-Y615 WeakPolarHBondContact OG-CE1 3.38Å; S383-Y615 PolarHBondContact OG-OH 3.01Å
384G80.6Confident89.2Confident1 Ų129 Ų291%0.0117%0.165CC..SBendtrans69.4-2.2-174.700000115.3K342 T382 N389K342-G384 VanDerWaalsContact CD-O 3.27Å; K342-G384 WeakPolarHBondContact CD-O 3.23Å; K342-G384 WeakPolarHBondContact CE-O 3.44Å; K342-G384 PolarHBondContact NZ-O 3.19Å; T382-G384 PolarHBondContact OG1-N 3.29Å; G384-N389 VanDerWaalsContact CA-OD1 3.28Å; G384-N389 WeakPolarHBondContact CA-OD1 3.43Å; G384-N389 PolarHBondContact N-OD1 3.32Å; G384-N389 VanDerWaalsContact N-OD1 3.13Å
385D75.1Confident89.4Confident49 Ų4929.6 Ų29.626%0.26217%0.169SC..  trans-98.61.3-173.679.3-39000114.2S383 N389 K540S383-D385 WeakPolarHBondContact CB-OD1 3.21Å; S383-D385 PolarHBondContact O-N 3.42Å; S383-D385 VanDerWaalsContact O-N 3.17Å; S383-D385 PolarHBondContact OG-OD1 3.03Å; D385-N389 PolarHBondContact N-OD1 2.95Å; D385-K540 IonicContact OD2-NZ 3.34Å; D385-K540 PolarHBondContact OD2-NZ 3.13Å
386K83.4Confident89.5Confident30 Ų3026.9 Ų26.913%0.1316%0.158CC..SBendtrans-106.7151-179.1-45-56.5-176.7-155.80111.7D372 N388 N389 E559 Y615D372-K386 WeakPolarHBondContact O-CB 3.33Å; K386-N388 VanDerWaalsContact C-N 3.28Å; K386-N388 PolarHBondContact O-N 3.26Å; K386-N389 PolarHBondContact N-OD1 3.26Å; K386-N389 VanDerWaalsContact O-CB 3.27Å; K386-N389 WeakPolarHBondContact O-CB 3.02Å; K386-N389 PolarHBondContact O-N 2.77Å; K386-E559 IonicContact NZ-OE2 3.68Å; K386-Y615 WeakPolarHBondContact CE-OH 3.27Å; K386-Y615 WeakPolarHBondContact CG-OH 3.33Å
387V84.1Confident89.6Confident71 Ų7127.9 Ų27.943%0.4316%0.164SC..G310 helixtrans-55.6-37.2-172178.70000113.4D372 K391D372-V387 PolarHBondContact O-N 3.2Å; V387-K391 VanDerWaalsContact CG1-NZ 3.26Å; V387-K391 WeakPolarHBondContact O-CD 3.45Å; V387-K391 WeakPolarHBondContact O-CE 3.37Å
388N91Very high89.7Confident18 Ų1831.7 Ų31.710%0.09618%0.184CC..G310 helixtrans-78.3-18.6179-66.2-27.5000113.2D372 G373 N374 Y375 K386 G390 K391D372-N388 WeakPolarHBondContact CB-ND2 3.3Å; D372-N388 WeakPolarHBondContact O-CB 3.38Å; D372-N388 PolarHBondContact O-N 3.48Å; D372-N388 PolarHBondContact O-ND2 3.5Å; G373-N388 VanDerWaalsContact O-CB 3.32Å; G373-N388 WeakPolarHBondContact O-CB 2.83Å; G373-N388 PolarHBondContact O-ND2 2.8Å; N374-N388 CarbonylContact O-C 3.59Å; Y375-N388 WeakPolarHBondContact CA-O 3.28Å; Y375-N388 HydrophobicContact CD1-CB 3.87Å; Y375-N388 HydrophobicContact CE1-CB 3.99Å; Y375-N388 HydrophobicContact CG-CB 4.24Å; K386-N388 VanDerWaalsContact C-N 3.28Å; K386-N388 PolarHBondContact O-N 3.26Å; N388-G390 PolarHBondContact O-N 3.26Å; N388-K391 PolarHBondContact O-N 3.37Å; N388-K391 VanDerWaalsContact O-O 3.13Å
389N90.7Very high89.8Confident4 Ų433.2 Ų33.22%0.02119%0.193CC..G310 helixtrans-63.3-28-174.3-61.7162.1000112.6L346 N374 I376 G384 D385 K386L346-N389 HydrophobicContact CD1-CB 3.92Å; L346-N389 VanDerWaalsContact CD2-O 3.25Å; L346-N389 WeakPolarHBondContact CD2-O 3.49Å; N374-N389 WeakPolarHBondContact O-CA 3.2Å; N374-N389 PolarHBondContact O-N 2.85Å; N374-N389 PolarHBondContact O-ND2 3.22Å; I376-N389 WeakPolarHBondContact CG1-O 3.49Å; G384-N389 VanDerWaalsContact CA-OD1 3.28Å; G384-N389 WeakPolarHBondContact CA-OD1 3.43Å; G384-N389 PolarHBondContact N-OD1 3.32Å; G384-N389 VanDerWaalsContact N-OD1 3.13Å; D385-N389 PolarHBondContact N-OD1 2.95Å; K386-N389 PolarHBondContact N-OD1 3.26Å; K386-N389 VanDerWaalsContact O-CB 3.27Å; K386-N389 WeakPolarHBondContact O-CB 3.02Å; K386-N389 PolarHBondContact O-N 2.77Å
390G88.6Confident90.2Very high33 Ų3332.8 Ų32.834%0.3419%0.19SC..G310 helixtrans-91.611.1173.700000114.9N388N388-G390 PolarHBondContact O-N 3.26Å
391K92.7Very high90.8Very high97 Ų9731.4 Ų31.442%0.42218%0.18SC..SBendtrans-127.4146.6-172.2-60.3176.4-172.9174.80111Y375 I376 V387 N388Y375-K391 WeakPolarHBondContact CB-O 3.47Å; Y375-K391 HydrophobicContact CD1-CB 4.15Å; Y375-K391 WeakPolarHBondContact CD1-O 3.36Å; Y375-K391 HydrophobicContact CE1-CB 4.42Å; I376-K391 WeakPolarHBondContact CG1-O 3.41Å; I376-K391 PolarHBondContact N-O 3.33Å; V387-K391 VanDerWaalsContact CG1-NZ 3.26Å; V387-K391 WeakPolarHBondContact O-CD 3.45Å; V387-K391 WeakPolarHBondContact O-CE 3.37Å; N388-K391 PolarHBondContact O-N 3.37Å; N388-K391 VanDerWaalsContact O-O 3.13Å
392F96.6Very high91.4Very high11 Ų1134.9 Ų34.95%0.04820%0.198CC..  trans-82.2144.9169.2-75.7-69.8000110.9I214 Y215 T218 F220 I376 M377 I397 I400I214-F392 HydrophobicContact CG2-CD2 4.15Å; I214-F392 HydrophobicContact CG2-CE2 3.7Å; Y215-F392 HydrophobicContact CD1-CE2 4.44Å; Y215-F392 HydrophobicContact CD2-CE2 4.09Å; Y215-F392 HydrophobicContact CD2-CZ 4.46Å; Y215-F392 HydrophobicContact CE1-CE2 4.11Å; Y215-F392 HydrophobicContact CE1-CZ 4.15Å; Y215-F392 AromaticContact CE2-CE2 3.73Å; Y215-F392 HydrophobicContact CE2-CE2 3.73Å; Y215-F392 AromaticContact CE2-CZ 3.65Å; Y215-F392 HydrophobicContact CE2-CZ 3.65Å; Y215-F392 HydrophobicContact CG-CE2 4.44Å; Y215-F392 AromaticContact CZ-CE2 3.74Å; Y215-F392 AromaticContact CZ-CZ 3.47Å; Y215-F392 VanDerWaalsContact CZ-CZ 3.47Å; Y215-F392 WeakPolarHBondContact OH-CZ 3.48Å; T218-F392 HydrophobicContact CG2-CD2 4.13Å; F220-F392 HydrophobicContact CE1-CD2 4.22Å; F220-F392 HydrophobicContact CZ-CD2 4.15Å; F220-F392 HydrophobicContact CZ-CE2 4.25Å; I376-F392 HydrophobicContact CB-CD1 4.06Å; I376-F392 HydrophobicContact CB-CE1 3.88Å; I376-F392 HydrophobicContact CB-CZ 4.43Å; I376-F392 HydrophobicContact CD1-CD1 4.26Å; I376-F392 HydrophobicContact CD1-CD2 4.04Å; I376-F392 HydrophobicContact CD1-CE1 4.09Å; I376-F392 HydrophobicContact CD1-CE2 3.88Å; I376-F392 HydrophobicContact CD1-CG 4.22Å; I376-F392 HydrophobicContact CD1-CZ 3.88Å; I376-F392 HydrophobicContact CG2-CD1 4.31Å; I376-F392 HydrophobicContact CG2-CE1 3.62Å; I376-F392 HydrophobicContact CG2-CZ 4.01Å; M377-F392 HydrophobicContact CG-CD1 4Å; M377-F392 HydrophobicContact CG-CE1 3.93Å; M377-F392 HydrophobicContact SD-CE1 3.97Å; F392-I397 HydrophobicContact CB-CD1 4.4Å; F392-I397 HydrophobicContact CB-CG1 3.86Å; F392-I400 HydrophobicContact CD1-CD1 4.21Å; F392-I400 HydrophobicContact CE1-CD1 4.12Å; F392-I400 HydrophobicContact CZ-CD1 4.44Å
393S97Very high91.8Very high0 Ų033.5 Ų33.50%019%0.19CC..  trans-73.9164.7173.588.10000110.5D361 C366 Y375 C395 S396 I397D361-S393 WeakPolarHBondContact OD1-CB 3.45Å; D361-S393 PolarHBondContact OD1-OG 2.68Å; C366-S393 PolarHBondContact SG-OG 3.32Å; Y375-S393 VanDerWaalsContact CD2-CB 3.48Å; S393-C395 PolarHBondContact O-N 2.9Å; S393-C395 WeakPolarHBondContact OG-CB 3.46Å; S393-C395 PolarHBondContact OG-N 2.03Å; S393-S396 PolarHBondContact N-OG 3.44Å; S393-S396 VanDerWaalsContact N-OG 3.09Å; S393-S396 PolarHBondContact O-N 3.03Å; S393-S396 VanDerWaalsContact O-N 3.13Å; S393-S396 PolarHBondContact OG-N 2.93Å; S393-S396 VanDerWaalsContact OG-N 3.09Å; S393-S396 PolarHBondContact OG-OG 2.84Å; S393-I397 WeakPolarHBondContact O-CB 3.46Å; S393-I397 VanDerWaalsContact O-CG1 3.32Å; S393-I397 WeakPolarHBondContact O-CG1 3.47Å; S393-I397 PolarHBondContact O-N 3.2Å
394T96.8Very high92.6Very high86 Ų8632 Ų3253%0.52818%0.179SC..Hα-helixtrans-60.1-3017154.60000112N398T394-N398 WeakPolarHBondContact O-CB 3.41Å; T394-N398 VanDerWaalsContact O-CG 3.23Å; T394-N398 PolarHBondContact O-N 3.42Å; T394-N398 VanDerWaalsContact O-N 3.13Å; T394-N398 PolarHBondContact O-ND2 3.4Å
395C97.4Very high93.3Very high19 Ų1935.3 Ų35.313%0.12819%0.191CC..Hα-helixtrans-65.3-48.2172.2-59.90000111.5C366 S393 N398 N399C366-C395 HydrophobicContact CB-CB 3.81Å; C366-C395 WeakPolarHBondContact CB-SG 2.96Å; C366-C395 WeakPolarHBondContact SG-CB 3.31Å; C366-C395 PolarHBondContact SG-N 3.49Å; C366-C395 VanDerWaalsContact SG-N 3.37Å; C366-C395 CovalentContact SG-SG 2.04Å; C366-C395 PolarHBondContact SG-SG 2.73Å; S393-C395 PolarHBondContact O-N 2.9Å; S393-C395 WeakPolarHBondContact OG-CB 3.46Å; S393-C395 PolarHBondContact OG-N 2.03Å; C395-N398 PolarHBondContact O-N 3.14Å; C395-N399 PolarHBondContact O-N 3.22Å; C395-N399 VanDerWaalsContact O-N 3.14Å; C395-N399 PolarHBondContact O-ND2 2.92Å
396S97.7Very high94.1Very high0 Ų035.8 Ų35.80%019%0.192CC..Hα-helixtrans-65.6-46.1-179.4-10.30000111.1S358 D361 S393 N398 N399 I400S358-S396 WeakPolarHBondContact OG-CA 3.32Å; S358-S396 WeakPolarHBondContact OG-CB 3.24Å; D361-S396 PolarHBondContact OD1-OG 2.86Å; S393-S396 PolarHBondContact N-OG 3.44Å; S393-S396 VanDerWaalsContact N-OG 3.09Å; S393-S396 PolarHBondContact O-N 3.03Å; S393-S396 VanDerWaalsContact O-N 3.13Å; S393-S396 PolarHBondContact OG-N 2.93Å; S393-S396 VanDerWaalsContact OG-N 3.09Å; S393-S396 PolarHBondContact OG-OG 2.84Å; S396-N398 VanDerWaalsContact C-N 3.31Å; S396-N398 PolarHBondContact O-N 3.45Å; S396-N399 PolarHBondContact O-N 2.87Å; S396-I400 WeakPolarHBondContact O-CB 3.13Å; S396-I400 WeakPolarHBondContact O-CG1 3.33Å; S396-I400 PolarHBondContact O-N 3.47Å
397I98Very high94.6Very high33 Ų3334.4 Ų34.417%0.16919%0.186CC..Hα-helixtrans-53.1-48175.9-72.6168.8000110.8T218 F392 S393 S401T218-I397 HydrophobicContact CG2-CD1 4.38Å; T218-I397 HydrophobicContact CG2-CG1 4.12Å; F392-I397 HydrophobicContact CB-CD1 4.4Å; F392-I397 HydrophobicContact CB-CG1 3.86Å; S393-I397 WeakPolarHBondContact O-CB 3.46Å; S393-I397 VanDerWaalsContact O-CG1 3.32Å; S393-I397 WeakPolarHBondContact O-CG1 3.47Å; S393-I397 PolarHBondContact O-N 3.2Å; I397-S401 VanDerWaalsContact O-CB 3.25Å; I397-S401 WeakPolarHBondContact O-CB 3.27Å; I397-S401 PolarHBondContact O-N 2.86Å; I397-S401 PolarHBondContact O-OG 2.81Å
398N97Very high95Very high81 Ų8131 Ų3143%0.43317%0.165SC..Hα-helixtrans-62.9-44.8179.6-78.9-38000112.8N221 T394 C395 S396 L402N221-N398 PolarHBondContact ND2-OD1 3.05Å; T394-N398 WeakPolarHBondContact O-CB 3.41Å; T394-N398 VanDerWaalsContact O-CG 3.23Å; T394-N398 PolarHBondContact O-N 3.42Å; T394-N398 VanDerWaalsContact O-N 3.13Å; T394-N398 PolarHBondContact O-ND2 3.4Å; C395-N398 PolarHBondContact O-N 3.14Å; S396-N398 VanDerWaalsContact C-N 3.31Å; S396-N398 PolarHBondContact O-N 3.45Å; N398-L402 WeakPolarHBondContact O-CG 3.32Å; N398-L402 PolarHBondContact O-N 3Å
399N96.8Very high95Very high58 Ų5834.7 Ų34.731%0.3118%0.181SC..Hα-helixtrans-66.8-46.2179.9-72.7-52000112.2P359 C395 S396 S401 L402 V403P359-N399 WeakPolarHBondContact CD-ND2 3.36Å; C395-N399 PolarHBondContact O-N 3.22Å; C395-N399 VanDerWaalsContact O-N 3.14Å; C395-N399 PolarHBondContact O-ND2 2.92Å; S396-N399 PolarHBondContact O-N 2.87Å; N399-S401 VanDerWaalsContact C-N 3.35Å; N399-S401 PolarHBondContact O-N 2.8Å; N399-L402 PolarHBondContact O-N 2.83Å; N399-V403 PolarHBondContact O-N 3.08Å
400I97.6Very high95Very high0 Ų037.3 Ų37.30%019%0.193CC..Hα-helixtrans-61.2-44177.6-68.4170.3000110.9F220 F356 F392 S396 L402 V403 L404F220-I400 HydrophobicContact CD1-CB 3.85Å; F220-I400 HydrophobicContact CD1-CG2 3.42Å; F220-I400 VanDerWaalsContact CD1-CG2 3.42Å; F220-I400 HydrophobicContact CE1-CB 3.98Å; F220-I400 HydrophobicContact CE1-CD1 3.79Å; F220-I400 HydrophobicContact CE1-CG1 4.49Å; F220-I400 HydrophobicContact CE1-CG2 3.55Å; F220-I400 HydrophobicContact CG-CG2 3.99Å; F220-I400 HydrophobicContact CZ-CG2 4.21Å; F356-I400 HydrophobicContact CB-CB 4.46Å; F356-I400 HydrophobicContact CB-CD1 4.34Å; F356-I400 HydrophobicContact CB-CG1 3.91Å; F356-I400 HydrophobicContact CB-CG2 3.96Å; F356-I400 HydrophobicContact CD1-CG2 3.85Å; F356-I400 HydrophobicContact CG-CG2 4.4Å; F392-I400 HydrophobicContact CD1-CD1 4.21Å; F392-I400 HydrophobicContact CE1-CD1 4.12Å; F392-I400 HydrophobicContact CZ-CD1 4.44Å; S396-I400 WeakPolarHBondContact O-CB 3.13Å; S396-I400 WeakPolarHBondContact O-CG1 3.33Å; S396-I400 PolarHBondContact O-N 3.47Å; I400-L402 PolarHBondContact O-N 2.62Å; I400-V403 PolarHBondContact O-N 2.98Å; I400-V403 VanDerWaalsContact O-N 3.16Å; I400-L404 HydrophobicContact CG2-CD1 3.69Å; I400-L404 HydrophobicContact CG2-CG 4.08Å; I400-L404 PolarHBondContact O-N 3.08Å
401S96.8Very high94.9Very high3 Ų338.9 Ų38.92%0.02119%0.191CC..Hα-helixtrans-56.1-36.9177.5-61.30000112.8F220 N221 I397 N399 R405F220-S401 WeakPolarHBondContact CA-OG 3.28Å; F220-S401 PolarHBondContact O-OG 2.82Å; N221-S401 WeakPolarHBondContact CB-OG 3.27Å; N221-S401 PolarHBondContact ND2-OG 3.06Å; I397-S401 VanDerWaalsContact O-CB 3.25Å; I397-S401 WeakPolarHBondContact O-CB 3.27Å; I397-S401 PolarHBondContact O-N 2.86Å; I397-S401 PolarHBondContact O-OG 2.81Å; N399-S401 VanDerWaalsContact C-N 3.35Å; N399-S401 PolarHBondContact O-N 2.8Å; S401-R405 WeakPolarHBondContact O-CB 3.26Å; S401-R405 VanDerWaalsContact O-CG 3.22Å; S401-R405 WeakPolarHBondContact O-CG 3.43Å; S401-R405 PolarHBondContact O-N 2.7Å
402L95.5Very high94.4Very high74 Ų7435.3 Ų35.339%0.38718%0.178SC..Hα-helixtrans-68.1-41179.5-69.6168.8000112R299 N398 N399 I400 E406R299-L402 HydrophobicContact CB-CB 4.43Å; N398-L402 WeakPolarHBondContact O-CG 3.32Å; N398-L402 PolarHBondContact O-N 3Å; N399-L402 PolarHBondContact O-N 2.83Å; I400-L402 PolarHBondContact O-N 2.62Å; L402-E406 PolarHBondContact O-N 2.82Å
403V95.7Very high93.4Very high4 Ų441.3 Ų41.32%0.02421%0.21CC..Hα-helixtrans-70.9-46.5176.5-179.10000110.7A297 I307 F356 N399 I400 R405 E406 V407A297-V403 HydrophobicContact CB-CG1 3.97Å; A297-V403 HydrophobicContact CB-CG2 4.38Å; I307-V403 HydrophobicContact CD1-CG1 4.1Å; I307-V403 HydrophobicContact CG1-CG1 4.29Å; F356-V403 VanDerWaalsContact O-CB 3.27Å; F356-V403 WeakPolarHBondContact O-CB 2.96Å; F356-V403 WeakPolarHBondContact O-CG2 3.45Å; N399-V403 PolarHBondContact O-N 3.08Å; I400-V403 PolarHBondContact O-N 2.98Å; I400-V403 VanDerWaalsContact O-N 3.16Å; V403-R405 VanDerWaalsContact C-N 3.3Å; V403-R405 PolarHBondContact O-N 3.25Å; V403-E406 PolarHBondContact O-N 3.39Å; V403-E406 VanDerWaalsContact O-N 3.08Å; V403-V407 HydrophobicContact CG1-CG2 4.29Å; V403-V407 WeakPolarHBondContact O-CG2 3.43Å; V403-V407 PolarHBondContact O-N 3.5Å
404L95.6Very high92.5Very high0 Ų043.5 Ų43.50%023%0.229CC..Hα-helixtrans-57.4-41.1177.4-77.1178.7000112.3F220 I223 I226 I307 F356 I400 E406 V407 L408 F425F220-L404 HydrophobicContact CB-CD1 3.99Å; F220-L404 HydrophobicContact CD2-CD1 4.04Å; F220-L404 HydrophobicContact CG-CD1 4Å; I223-L404 HydrophobicContact CD1-CB 3.88Å; I223-L404 HydrophobicContact CG2-CD1 4.3Å; I226-L404 HydrophobicContact CD1-CD1 4.28Å; I226-L404 HydrophobicContact CD1-CD2 4.23Å; I226-L404 HydrophobicContact CG1-CD1 4.25Å; I307-L404 HydrophobicContact CD1-CD2 4.17Å; F356-L404 HydrophobicContact CD1-CD1 4.29Å; F356-L404 HydrophobicContact CD1-CD2 3.95Å; F356-L404 HydrophobicContact CD1-CG 4.15Å; F356-L404 HydrophobicContact CE1-CD1 4.43Å; F356-L404 HydrophobicContact CE1-CD2 3.78Å; F356-L404 HydrophobicContact CE1-CG 4.4Å; I400-L404 HydrophobicContact CG2-CD1 3.69Å; I400-L404 HydrophobicContact CG2-CG 4.08Å; I400-L404 PolarHBondContact O-N 3.08Å; L404-E406 PolarHBondContact O-N 3.01Å; L404-V407 PolarHBondContact O-N 2.82Å; L404-L408 VanDerWaalsContact O-CB 3.27Å; L404-L408 WeakPolarHBondContact O-CB 3.37Å; L404-L408 WeakPolarHBondContact O-CG 3.23Å; L404-L408 PolarHBondContact O-N 2.79Å; L404-F425 HydrophobicContact CD2-CE2 4.48Å; L404-F425 HydrophobicContact CD2-CZ 4.03Å
405R94.4Very high91.3Very high71 Ų7144.5 Ų44.527%0.26824%0.239SC..Hα-helixtrans-64.4-37.1175.7-76176.1176.8-853.2112.6D162 L164 N221 I223 S401 V403 K409D162-R405 IonicContact OD2-CZ 3.87Å; D162-R405 IonicContact OD2-NH1 2.99Å; D162-R405 PolarHBondContact OD2-NH1 3.3Å; D162-R405 IonicContact OD2-NH2 2.72Å; D162-R405 PolarHBondContact OD2-NH2 2.91Å; L164-R405 HydrophobicContact CD1-CG 4.3Å; N221-R405 PolarHBondContact O-NH2 3.45Å; I223-R405 HydrophobicContact CD1-CG 3.73Å; S401-R405 WeakPolarHBondContact O-CB 3.26Å; S401-R405 VanDerWaalsContact O-CG 3.22Å; S401-R405 WeakPolarHBondContact O-CG 3.43Å; S401-R405 PolarHBondContact O-N 2.7Å; V403-R405 VanDerWaalsContact C-N 3.3Å; V403-R405 PolarHBondContact O-N 3.25Å; R405-K409 VanDerWaalsContact O-CD 3.23Å; R405-K409 WeakPolarHBondContact O-CD 3.46Å; R405-K409 WeakPolarHBondContact O-CE 3.46Å; R405-K409 WeakPolarHBondContact O-CG 3.38Å; R405-K409 PolarHBondContact O-N 2.67Å
406E92.6Very high90.2Very high58 Ų5847.7 Ų47.727%0.27125%0.249SC..Hα-helixtrans-74.2-32.4176.4-68.2-4912300113.3L402 V403 L404 K409 Q410L402-E406 PolarHBondContact O-N 2.82Å; V403-E406 PolarHBondContact O-N 3.39Å; V403-E406 VanDerWaalsContact O-N 3.08Å; L404-E406 PolarHBondContact O-N 3.01Å; E406-K409 IonicContact OE1-NZ 2.67Å; E406-K409 PolarHBondContact OE1-NZ 3.48Å; E406-K409 IonicContact OE2-NZ 2.84Å; E406-Q410 WeakPolarHBondContact O-CG 3.12Å
407V93.4Very high88.9Confident1 Ų152.1 Ų52.11%0.00628%0.276CS..Hα-helixtrans-70.7-55.8173.5171.80000110.8I307 V403 L404 K409 Q410 K421 N423 F425I307-V407 HydrophobicContact CD1-CG2 4.2Å; I307-V407 HydrophobicContact CG1-CG2 4.42Å; V403-V407 HydrophobicContact CG1-CG2 4.29Å; V403-V407 WeakPolarHBondContact O-CG2 3.43Å; V403-V407 PolarHBondContact O-N 3.5Å; L404-V407 PolarHBondContact O-N 2.82Å; V407-K409 PolarHBondContact O-N 2.73Å; V407-Q410 WeakPolarHBondContact O-CB 3.26Å; V407-Q410 PolarHBondContact O-N 3.32Å; V407-K421 HydrophobicContact CG2-CB 4.19Å; V407-N423 HydrophobicContact CG1-CB 4.3Å; V407-N423 WeakPolarHBondContact O-CB 3.41Å; V407-F425 HydrophobicContact CG1-CD2 3.96Å; V407-F425 HydrophobicContact CG1-CE2 3.9Å
408L93.3Very high87.3Confident0 Ų054.3 Ų54.30%030%0.295CS..Hα-helixtrans-74.3-4.8-172.5-63.2175000114.7L164 Y165 V167 I223 L404 Q410 F425L164-L408 WeakPolarHBondContact CA-O 3.41Å; L164-L408 HydrophobicContact CB-CB 4.38Å; L164-L408 HydrophobicContact CD2-CB 4.28Å; Y165-L408 WeakPolarHBondContact CD2-O 3.43Å; Y165-L408 PolarHBondContact N-O 2.95Å; V167-L408 HydrophobicContact CG2-CD2 3.94Å; I223-L408 HydrophobicContact CD1-CD1 4.27Å; I223-L408 HydrophobicContact CG2-CD1 3.88Å; L404-L408 VanDerWaalsContact O-CB 3.27Å; L404-L408 WeakPolarHBondContact O-CB 3.37Å; L404-L408 WeakPolarHBondContact O-CG 3.23Å; L404-L408 PolarHBondContact O-N 2.79Å; L408-Q410 VanDerWaalsContact C-N 3.3Å; L408-F425 HydrophobicContact CD2-CB 4.39Å; L408-F425 HydrophobicContact CD2-CD2 4.23Å; L408-F425 HydrophobicContact CD2-CG 4.28Å
409K91.1Very high86Confident95 Ų9552.6 Ų52.641%0.41330%0.296SS..THydrogen-bonded Turntrans-71.1-26163.5-80.8165.9-168.3175.70112.7L164 R405 E406 V407L164-K409 HydrophobicContact CD2-CG 3.75Å; R405-K409 VanDerWaalsContact O-CD 3.23Å; R405-K409 WeakPolarHBondContact O-CD 3.46Å; R405-K409 WeakPolarHBondContact O-CE 3.46Å; R405-K409 WeakPolarHBondContact O-CG 3.38Å; R405-K409 PolarHBondContact O-N 2.67Å; E406-K409 IonicContact OE1-NZ 2.67Å; E406-K409 PolarHBondContact OE1-NZ 3.48Å; E406-K409 IonicContact OE2-NZ 2.84Å; V407-K409 PolarHBondContact O-N 2.73Å
410Q89.7Confident85.2Confident59 Ų5950.7 Ų50.728%0.27629%0.288SS..SBendtrans-88.5145.1-172.9-48.6-65.2-19.800110.1Y165 E406 V407 L408 K421 N423Y165-Q410 WeakPolarHBondContact CD2-O 3.36Å; Y165-Q410 VanDerWaalsContact CE2-C 3.46Å; Y165-Q410 VanDerWaalsContact CE2-O 3.32Å; Y165-Q410 WeakPolarHBondContact CE2-O 3.32Å; E406-Q410 WeakPolarHBondContact O-CG 3.12Å; V407-Q410 WeakPolarHBondContact O-CB 3.26Å; V407-Q410 PolarHBondContact O-N 3.32Å; L408-Q410 VanDerWaalsContact C-N 3.3Å; Q410-K421 WeakPolarHBondContact CG-O 3.44Å; Q410-N423 HydrophobicContact CB-CB 4Å; Q410-N423 VanDerWaalsContact O-CB 3.23Å; Q410-N423 WeakPolarHBondContact O-CB 3.3Å; Q410-N423 PolarHBondContact O-ND2 3.01Å
411H88.4Confident84.8Confident66 Ų6651.8 Ų51.831%0.30629%0.293SS..  trans-68.3129.7-178.8-174.8-87000110Y165 N413 A414Y165-H411 AromaticContact CE1-CD2 3.76Å; Y165-H411 VanDerWaalsContact CE2-CA 3.45Å; Y165-H411 HydrophobicContact CE2-CB 4.12Å; Y165-H411 AromaticContact CZ-CD2 3.68Å; Y165-H411 PolarHBondContact OH-CD2 3.31Å; Y165-H411 VanDerWaalsContact OH-CD2 3.29Å; H411-N413 PolarHBondContact ND1-N 2.66Å; H411-N413 PolarHBondContact O-N 2.97Å; H411-N413 VanDerWaalsContact O-N 3.11Å; H411-A414 HydrophobicContact CB-CB 4.11Å; H411-A414 VanDerWaalsContact O-CB 3.3Å; H411-A414 WeakPolarHBondContact O-CB 3.43Å; H411-A414 PolarHBondContact O-N 2.71Å
412P82Confident84.5Confident23 Ų2354.5 Ų54.515%0.14930%0.303CS..THydrogen-bonded Turntrans-60.7-25.5-172.921.4-32.4000114.1V167 N423V167-P412 HydrophobicContact CG1-CB 4.38Å; V167-P412 HydrophobicContact CG1-CG 4.22Å; V167-P412 HydrophobicContact CG2-CB 4.32Å; V167-P412 HydrophobicContact CG2-CG 4.49Å; P412-N423 VanDerWaalsContact O-O 3.13Å
413N73.7Confident84.3Confident136 Ų13651.1 Ų51.173%0.72729%0.285SS*.THydrogen-bonded Turntrans-106.920175.6-56.1-15.6000113H411H411-N413 PolarHBondContact ND1-N 2.66Å; H411-N413 PolarHBondContact O-N 2.97Å; H411-N413 VanDerWaalsContact O-N 3.11Å
414A78.5Confident84.1Confident47 Ų4751.7 Ų51.739%0.38829%0.289SS..PPolyproline II helixtrans-68.8138.6172.800000110.8H411H411-A414 HydrophobicContact CB-CB 4.11Å; H411-A414 VanDerWaalsContact O-CB 3.3Å; H411-A414 WeakPolarHBondContact O-CB 3.43Å; H411-A414 PolarHBondContact O-N 2.71Å
415S73.1Confident84Confident107 Ų10751.8 Ų51.875%0.74829%0.29SS*.PPolyproline II helixtrans-60.7137.9164.8-171.20000109.5T417S415-T417 PolarHBondContact O-N 3.29Å
416Y73.3Confident83.6Confident86 Ų8651.7 Ų51.734%0.33729%0.291SS..PPolyproline II helixtrans-64.7116.3-177.2170.5-109.4000111.3V310 R422V310-Y416 HydrophobicContact CG1-CD1 4.49Å; V310-Y416 HydrophobicContact CG1-CD2 4.45Å; V310-Y416 HydrophobicContact CG1-CG 4.24Å; V310-Y416 HydrophobicContact CG2-CD1 3.85Å; V310-Y416 HydrophobicContact CG2-CD2 4.48Å; V310-Y416 HydrophobicContact CG2-CE1 3.54Å; V310-Y416 HydrophobicContact CG2-CE2 4.22Å; V310-Y416 HydrophobicContact CG2-CG 4.29Å; Y416-R422 HydrophobicContact CD2-CB 4.11Å
417T70.3Confident83.1Confident93 Ų9353.4 Ų53.457%0.57130%0.295SS*.PPolyproline II helixtrans-103.5125.217647.10000110.5S415 G419 A420S415-T417 PolarHBondContact O-N 3.29Å; T417-G419 PolarHBondContact O-N 2.88Å; T417-G419 VanDerWaalsContact O-N 3.09Å; T417-A420 PolarHBondContact O-N 3.27Å
418S63.8Low82.1Confident79 Ų7958.6 Ų58.655%0.55231%0.314SS*.THydrogen-bonded Turntrans-62.2114.5176.960.60000110.5
419G71.4Confident80.8Confident45 Ų4565 Ų6546%0.46435%0.345SS..THydrogen-bonded Turntrans121.6-5.9-17800000114.6P301 T417P301-G419 WeakPolarHBondContact CB-O 3.26Å; T417-G419 PolarHBondContact O-N 2.88Å; T417-G419 VanDerWaalsContact O-N 3.09Å
420A79.9Confident79Confident17 Ų1763.9 Ų63.914%0.1435%0.345CS..SBendtrans-123159.5167.900000110.3T417T417-A420 PolarHBondContact O-N 3.27Å
421K87.5Confident77.5Confident24 Ų2464.5 Ų64.510%0.10436%0.356CS..PPolyproline II helixtrans-68.7158.6163.5-69.3-60.9-170.4175.80109.7S298 Q300 T303 V407 Q410S298-K421 WeakPolarHBondContact O-CE 3.48Å; S298-K421 PolarHBondContact O-NZ 3.48Å; Q300-K421 WeakPolarHBondContact O-CE 3.4Å; T303-K421 PolarHBondContact O-NZ 2.89Å; V407-K421 HydrophobicContact CG2-CB 4.19Å; Q410-K421 WeakPolarHBondContact CG-O 3.44Å
422R90.3Very high76.2Confident60 Ų6066.4 Ų66.423%0.22636%0.364CS..PPolyproline II helixtrans-95.8137.5171.6-179.7175.8168.8-150.6-1.5109.1S273 C308 Y416S273-R422 PolarHBondContact O-NH1 3.29Å; S273-R422 PolarHBondContact O-NH2 3.15Å; S273-R422 VanDerWaalsContact O-NH2 3.1Å; C308-R422 HydrophobicContact CB-CB 4.26Å; C308-R422 WeakPolarHBondContact CB-O 3.43Å; Y416-R422 HydrophobicContact CD2-CB 4.11Å
423N92.3Very high75.5Confident2 Ų265.7 Ų65.71%0.01136%0.359CS..PPolyproline II helixtrans-91130.9160.5-170.2-3.1000108.8V407 Q410 P412 F425V407-N423 HydrophobicContact CG1-CB 4.3Å; V407-N423 WeakPolarHBondContact O-CB 3.41Å; Q410-N423 HydrophobicContact CB-CB 4Å; Q410-N423 VanDerWaalsContact O-CB 3.23Å; Q410-N423 WeakPolarHBondContact O-CB 3.3Å; Q410-N423 PolarHBondContact O-ND2 3.01Å; P412-N423 VanDerWaalsContact O-O 3.13Å; N423-F425 PolarHBondContact OD1-N 3.27Å
424C92.3Very high75Confident16 Ų1659.5 Ų59.511%0.10833%0.328CS..  trans-1337.2177.971.70000112.3C276 C308C276-C424 WeakPolarHBondContact CA-SG 3.43Å; C276-C424 VanDerWaalsContact CB-SG 3.52Å; C308-C424 WeakPolarHBondContact CA-SG 3.24Å; C308-C424 HydrophobicContact CB-CB 3.75Å; C308-C424 WeakPolarHBondContact CB-SG 3.28Å; C308-C424 WeakPolarHBondContact SG-CB 3.32Å; C308-C424 PolarHBondContact SG-N 3.12Å; C308-C424 CovalentContact SG-SG 2.03Å; C308-C424 PolarHBondContact SG-SG 2.86Å
425F93.3Very high73.9Confident3 Ų358.7 Ų58.71%0.01332%0.317CS..PPolyproline II helixtrans-72141.7178.7-76.1-101.9000110.7V167 R168 T169 C170 I226 I307 F356 L404 V407 L408 N423V167-F425 HydrophobicContact CB-CB 3.85Å; V167-F425 WeakPolarHBondContact CB-O 3.33Å; V167-F425 WeakPolarHBondContact CG1-O 3.46Å; V167-F425 HydrophobicContact CG2-CB 3.68Å; R168-F425 WeakPolarHBondContact O-CD1 3.22Å; T169-F425 CarbonylContact O-C 3.58Å; T169-F425 VanDerWaalsContact O-CA 3.3Å; T169-F425 WeakPolarHBondContact O-CA 3.47Å; C170-F425 HydrophobicContact CB-CD1 4.18Å; C170-F425 HydrophobicContact CB-CE1 3.74Å; C170-F425 HydrophobicContact CB-CZ 4.25Å; I226-F425 HydrophobicContact CD1-CE1 4.19Å; I307-F425 HydrophobicContact CD1-CE2 4.14Å; I307-F425 HydrophobicContact CD1-CZ 4.24Å; F356-F425 HydrophobicContact CE1-CZ 4.2Å; F356-F425 HydrophobicContact CZ-CE1 4.43Å; F356-F425 HydrophobicContact CZ-CZ 4.04Å; L404-F425 HydrophobicContact CD2-CE2 4.48Å; L404-F425 HydrophobicContact CD2-CZ 4.03Å; V407-F425 HydrophobicContact CG1-CD2 3.96Å; V407-F425 HydrophobicContact CG1-CE2 3.9Å; L408-F425 HydrophobicContact CD2-CB 4.39Å; L408-F425 HydrophobicContact CD2-CD2 4.23Å; L408-F425 HydrophobicContact CD2-CG 4.28Å; N423-F425 PolarHBondContact OD1-N 3.27Å
426K86.2Confident73.3Confident69 Ų6954.5 Ų54.530%0.329%0.289SS..BIsolated β-bridgetrans-99.3170.9174.3-61.4-173.4-176.4179.30111.2D26 V167 R168 T169 T171D26-K426 IonicContact OD1-NZ 3.16Å; D26-K426 IonicContact OD2-NZ 2.73Å; V167-K426 WeakPolarHBondContact CA-O 3.21Å; V167-K426 WeakPolarHBondContact CB-O 3.25Å; R168-K426 PolarHBondContact N-O 3.26Å; T169-K426 PolarHBondContact N-O 3.45Å; T169-K426 PolarHBondContact O-N 3.3Å; T171-K426 HydrophobicContact CG2-CD 3.81Å; T171-K426 HydrophobicContact CG2-CG 4.35Å
427R81.2Confident72.3Confident93 Ų9352 Ų5235%0.35128%0.281SS..PPolyproline II helixtrans-79.6153.4167.1-73.7-175.5164.9168.5-12.5109.8D166 V167D166-R427 IonicContact OD1-CZ 3.63Å; D166-R427 IonicContact OD1-NE 3.79Å; D166-R427 PolarHBondContact OD1-NE 3.06Å; D166-R427 IonicContact OD1-NH2 2.82Å; D166-R427 PolarHBondContact OD1-NH2 2.98Å; D166-R427 IonicContact OD2-CZ 3.12Å; D166-R427 IonicContact OD2-NE 3.54Å; D166-R427 PolarHBondContact OD2-NE 3Å; D166-R427 IonicContact OD2-NH2 3.73Å; D166-R427 PolarHBondContact OD2-NH2 3.01Å; V167-R427 HydrophobicContact CG1-CG 3.95Å
428R73.2Confident72.2Confident110 Ų11049.8 Ų49.842%0.41527%0.267SS..PPolyproline II helixtrans-67.8141.6172.3-99.4178.284.8131.41.7110.7E216 T430E216-R428 IonicContact OE1-NH1 2.94Å; E216-R428 PolarHBondContact OE1-NH1 3.1Å; E216-R428 IonicContact OE2-CZ 3.27Å; E216-R428 IonicContact OE2-NH1 2.7Å; E216-R428 PolarHBondContact OE2-NH1 3.44Å; E216-R428 IonicContact OE2-NH2 3.49Å; R428-T430 HydrophobicContact CB-CG2 3.76Å; R428-T430 WeakPolarHBondContact CB-OG1 3.13Å; R428-T430 HydrophobicContact CG-CG2 3.68Å; R428-T430 VanDerWaalsContact NE-CG2 3.27Å; R428-T430 PolarHBondContact NE-OG1 3Å
429E64.8Low72.1Confident136 Ų13648.1 Ų48.164%0.63625%0.251SS*.  trans-106.565.3170.5-65.4172.6-164.600108.5S25S25-E429 WeakPolarHBondContact CB-OE2 3.36Å; S25-E429 PolarHBondContact OG-OE1 3.15Å; S25-E429 PolarHBondContact OG-OE2 3.49Å
430T54.4Low71.7Confident70 Ų7053.9 Ų53.943%0.42927%0.271SS..  trans-141.862.3-155.868.40000118.2R428R428-T430 HydrophobicContact CB-CG2 3.76Å; R428-T430 WeakPolarHBondContact CB-OG1 3.13Å; R428-T430 HydrophobicContact CG-CG2 3.68Å; R428-T430 VanDerWaalsContact NE-CG2 3.27Å; R428-T430 PolarHBondContact NE-OG1 3Å
431S57.7Low71.4Confident72 Ų7257 Ų5750%0.50331%0.305SS..  -152.7146.5119.449.20000107.9E439S431-E439 WeakPolarHBondContact CA-OE2 3.41Å; S431-E439 WeakPolarHBondContact CB-OE2 3.33Å
432F60.7Low71.1Confident106 Ų10657.3 Ų57.347%0.46531%0.307SS..  trans-134.887.8-179.3-173.5-90.7000111.2G434 N435 E439 F448F432-G434 PolarHBondContact O-N 2.78Å; F432-N435 HydrophobicContact CD1-CB 3.98Å; F432-N435 PolarHBondContact O-N 3.11Å; F432-N435 PolarHBondContact O-ND2 2.81Å; F432-E439 PolarHBondContact N-OE2 2.98Å; F432-F448 HydrophobicContact CE1-CD2 4.17Å; F432-F448 AromaticContact CZ-CD2 3.82Å; F432-F448 HydrophobicContact CZ-CD2 3.82Å; F432-F448 AromaticContact CZ-CE2 3.8Å; F432-F448 HydrophobicContact CZ-CE2 3.8Å
433C67.5Low71Confident8 Ų857.9 Ų57.95%0.05431%0.312CS..THydrogen-bonded Turntrans-48.5129.3161.1172.30000109.7E442 H464 M471 C472C433-E442 WeakPolarHBondContact CA-OE1 3.44Å; C433-E442 VanDerWaalsContact CB-OE1 3.3Å; C433-E442 WeakPolarHBondContact CB-OE1 3.39Å; C433-E442 PolarHBondContact N-OE1 2.88Å; C433-H464 WeakPolarHBondContact O-CB 3Å; C433-H464 VanDerWaalsContact O-CG 3.29Å; C433-H464 PolarHBondContact O-ND1 3.15Å; C433-H464 VanDerWaalsContact SG-CA 3.58Å; C433-M471 HydrophobicContact CB-SD 4.34Å; C433-C472 WeakPolarHBondContact CA-SG 3.35Å; C433-C472 HydrophobicContact CB-CB 3.75Å; C433-C472 WeakPolarHBondContact CB-SG 3.16Å; C433-C472 WeakPolarHBondContact SG-CB 3.37Å; C433-C472 PolarHBondContact SG-N 2.86Å; C433-C472 VanDerWaalsContact SG-N 3.42Å; C433-C472 CovalentContact SG-SG 2.02Å; C433-C472 PolarHBondContact SG-SG 3.01Å
434G63.1Low70.9Confident6 Ų657.8 Ų57.86%0.06231%0.311CS..THydrogen-bonded Turntrans105.31.8-175.400000115.1F432 D445 G447 F448F432-G434 PolarHBondContact O-N 2.78Å; G434-D445 WeakPolarHBondContact CA-OD1 3.36Å; G434-D445 WeakPolarHBondContact CA-OD2 3.5Å; G434-D445 PolarHBondContact N-OD1 3.01Å; G434-D445 PolarHBondContact N-OD2 3.19Å; G434-G447 VanDerWaalsContact CA-C 3.47Å; G434-F448 PolarHBondContact O-N 2.81Å
435N55.9Low70.4Confident31 Ų3157 Ų5717%0.16631%0.306CS..SBendtrans-93.4-12172.269.442.4000113.8K17 F432 L437 E439 D445K17-N435 VanDerWaalsContact CB-O 3.29Å; K17-N435 WeakPolarHBondContact CB-O 3.28Å; K17-N435 HydrophobicContact CD-CB 3.89Å; K17-N435 WeakPolarHBondContact CD-O 3.26Å; K17-N435 WeakPolarHBondContact CD-OD1 3.2Å; K17-N435 PolarHBondContact NZ-ND2 3.21Å; K17-N435 PolarHBondContact NZ-OD1 2.92Å; F432-N435 HydrophobicContact CD1-CB 3.98Å; F432-N435 PolarHBondContact O-N 3.11Å; F432-N435 PolarHBondContact O-ND2 2.81Å; N435-L437 PolarHBondContact OD1-N 3.04Å; N435-L437 PolarHBondContact OD1-O 2.84Å; N435-E439 PolarHBondContact ND2-OE1 3.36Å; N435-D445 PolarHBondContact N-OD2 2.96Å
436A60.6Low69.9Low19 Ų1956.9 Ų56.916%0.15731%0.306CS..SBendtrans64.238-178.900000116.5D445 R456A436-D445 VanDerWaalsContact CA-CG 3.44Å; A436-D445 VanDerWaalsContact CA-O 3.31Å; A436-D445 WeakPolarHBondContact CA-O 2.88Å; A436-D445 WeakPolarHBondContact CA-OD2 3.39Å; A436-D445 VanDerWaalsContact CB-O 3.31Å; A436-D445 WeakPolarHBondContact CB-O 3.48Å; A436-D445 PolarHBondContact N-OD2 3.01Å; A436-R456 VanDerWaalsContact CB-NE 3.33Å
437L51.8Low68.8Low32 Ų3253.6 Ų53.617%0.16829%0.291CS..SBendtrans-116.9133.9151.8177.672.1000106.4K17 E47 N435 E439K17-L437 HydrophobicContact CD-CB 3.52Å; K17-L437 HydrophobicContact CG-CB 4.15Å; E47-L437 HydrophobicContact CG-CD2 4.32Å; N435-L437 PolarHBondContact OD1-N 3.04Å; N435-L437 PolarHBondContact OD1-O 2.84Å; L437-E439 HydrophobicContact CD2-CG 4.38Å; L437-E439 PolarHBondContact O-N 3.33Å; L437-E439 VanDerWaalsContact O-N 3.08Å
438V67.8Low67.9Low47 Ų4752.8 Ų52.829%0.28529%0.29SS..  trans-70106.7174.2-169.50000108.4E442 E484V438-E442 HydrophobicContact CG1-CB 4.03Å; V438-E442 WeakPolarHBondContact CG1-O 3.42Å; V438-E484 HydrophobicContact CG2-CG 4.23Å
439E63.3Low67.9Low44 Ų4449.7 Ų49.721%0.20628%0.282CS..  trans-96.2170.5179.6-72173.4-176.300112K17 S431 F432 N435 L437 G441 E442K17-E439 IonicContact NZ-OE1 2.61Å; K17-E439 PolarHBondContact NZ-OE1 2.84Å; S431-E439 WeakPolarHBondContact CA-OE2 3.41Å; S431-E439 WeakPolarHBondContact CB-OE2 3.33Å; F432-E439 PolarHBondContact N-OE2 2.98Å; N435-E439 PolarHBondContact ND2-OE1 3.36Å; L437-E439 HydrophobicContact CD2-CG 4.38Å; L437-E439 PolarHBondContact O-N 3.33Å; L437-E439 VanDerWaalsContact O-N 3.08Å; E439-G441 PolarHBondContact O-N 3.06Å; E439-E442 PolarHBondContact N-OE2 2.94Å; E439-E442 PolarHBondContact O-N 3.19Å
440D61.9Low68.8Low166 Ų16649 Ų4989%0.88828%0.277SS*.THydrogen-bonded Turntrans-56109.4178.3-82.1-27.3000111.6
441G73.8Confident69.8Low83 Ų8350.5 Ų50.586%0.85628%0.283SS*.THydrogen-bonded Turntrans113-3.9-179.400000115.1E439E439-G441 PolarHBondContact O-N 3.06Å
442E80.2Confident70.2Confident30 Ų3048.9 Ų48.914%0.1427%0.267CS..  trans-106148.6179.5-63.2169.2178.600110.7C433 V438 E439 C472C433-E442 WeakPolarHBondContact CA-OE1 3.44Å; C433-E442 VanDerWaalsContact CB-OE1 3.3Å; C433-E442 WeakPolarHBondContact CB-OE1 3.39Å; C433-E442 PolarHBondContact N-OE1 2.88Å; V438-E442 HydrophobicContact CG1-CB 4.03Å; V438-E442 WeakPolarHBondContact CG1-O 3.42Å; E439-E442 PolarHBondContact N-OE2 2.94Å; E439-E442 PolarHBondContact O-N 3.19Å; E442-C472 HydrophobicContact CB-CB 4Å; E442-C472 HydrophobicContact CG-CB 3.71Å
443E90.1Very high71Confident72 Ų7244 Ų4434%0.33625%0.246SC..SBendtrans-93.6-25.5170.9-58.6-177.8-148.300111.7C472 K473 R474 E484E443-C472 PolarHBondContact N-O 2.96Å; E443-K473 HydrophobicContact CG-CG 4.4Å; E443-R474 HydrophobicContact CB-CG 4.23Å; E443-R474 IonicContact OE2-CZ 3.28Å; E443-R474 VanDerWaalsContact OE2-CZ 3.29Å; E443-R474 IonicContact OE2-NE 3.7Å; E443-R474 PolarHBondContact OE2-NE 3.08Å; E443-R474 IonicContact OE2-NH2 3.43Å; E443-R474 PolarHBondContact OE2-NH2 2.91Å; E443-E484 VanDerWaalsContact O-CD 3.28Å; E443-E484 WeakPolarHBondContact O-CG 3.19Å
444C89Confident71.9Confident0 Ų048.7 Ų48.70%027%0.267CS..  trans-166159.2-178.359.80000108.1C461 C472 K473 R474 S483 E484C444-C461 HydrophobicContact CB-CB 3.73Å; C444-C461 WeakPolarHBondContact CB-SG 3.15Å; C444-C461 PolarHBondContact O-SG 3.49Å; C444-C461 WeakPolarHBondContact SG-CA 3.31Å; C444-C461 WeakPolarHBondContact SG-CB 3.49Å; C444-C461 CovalentContact SG-SG 2.03Å; C444-C461 PolarHBondContact SG-SG 3.29Å; C444-C472 PolarHBondContact N-O 3.38Å; C444-C472 CarbonylContact O-C 3.56Å; C444-C472 WeakPolarHBondContact O-CA 3.18Å; C444-C472 WeakPolarHBondContact O-CB 3.29Å; C444-C472 VanDerWaalsContact O-O 3.08Å; C444-K473 PolarHBondContact SG-O 3.11Å; C444-R474 HydrophobicContact CB-CG 4.25Å; C444-R474 PolarHBondContact SG-N 3.28Å; C444-R474 VanDerWaalsContact SG-N 3.36Å; C444-S483 WeakPolarHBondContact CB-OG 3.45Å; C444-E484 HydrophobicContact CB-CG 4.46Å
445D82.1Confident72.4Confident0 Ų056.9 Ų56.90%030%0.296CS..  trans-145.2113.3168.7-177-0.4000110.2G434 N435 A436 G447 S483G434-D445 WeakPolarHBondContact CA-OD1 3.36Å; G434-D445 WeakPolarHBondContact CA-OD2 3.5Å; G434-D445 PolarHBondContact N-OD1 3.01Å; G434-D445 PolarHBondContact N-OD2 3.19Å; N435-D445 PolarHBondContact N-OD2 2.96Å; A436-D445 VanDerWaalsContact CA-CG 3.44Å; A436-D445 VanDerWaalsContact CA-O 3.31Å; A436-D445 WeakPolarHBondContact CA-O 2.88Å; A436-D445 WeakPolarHBondContact CA-OD2 3.39Å; A436-D445 VanDerWaalsContact CB-O 3.31Å; A436-D445 WeakPolarHBondContact CB-O 3.48Å; A436-D445 PolarHBondContact N-OD2 3.01Å; D445-G447 PolarHBondContact OD1-N 3.3Å; D445-S483 PolarHBondContact N-OG 2.98Å; D445-S483 VanDerWaalsContact N-OG 3.14Å; D445-S483 WeakPolarHBondContact O-CB 3.41Å; D445-S483 PolarHBondContact O-OG 2.89Å
446C82.3Confident72.8Confident0 Ų060.6 Ų60.60%031%0.308CS..  trans-95.7-8.3179.661.60000114.2C453 R456 D458 C461C446-C453 HydrophobicContact CB-CB 3.52Å; C446-C453 WeakPolarHBondContact CB-SG 3.47Å; C446-C453 WeakPolarHBondContact SG-CB 3.48Å; C446-C453 CovalentContact SG-SG 2.02Å; C446-C453 PolarHBondContact SG-SG 3.18Å; C446-R456 WeakPolarHBondContact O-CD 3.15Å; C446-R456 PolarHBondContact O-NH1 3.09Å; C446-D458 HydrophobicContact CB-CB 3.68Å; C446-C461 HydrophobicContact CB-CB 3.8Å
447G62.8Low73.9Confident0 Ų061.1 Ų61.10%032%0.315CS..  trans126.2178.5-175.100000114.2G434 D445 E452 P463 H464G434-G447 VanDerWaalsContact CA-C 3.47Å; D445-G447 PolarHBondContact OD1-N 3.3Å; G447-E452 WeakPolarHBondContact CA-OE2 3.21Å; G447-P463 WeakPolarHBondContact O-CA 3.39Å; G447-H464 PolarHBondContact O-N 3.03Å; G447-H464 VanDerWaalsContact O-N 3.13Å
448F63.6Low75.5Confident76 Ų7659.8 Ų59.833%0.33331%0.308SS..SBendtrans-71.5-40.8-168.4-169-106.6000112.6F432 G434 E452 H464 Q465F432-F448 HydrophobicContact CE1-CD2 4.17Å; F432-F448 AromaticContact CZ-CD2 3.82Å; F432-F448 HydrophobicContact CZ-CD2 3.82Å; F432-F448 AromaticContact CZ-CE2 3.8Å; F432-F448 HydrophobicContact CZ-CE2 3.8Å; G434-F448 PolarHBondContact O-N 2.81Å; F448-E452 PolarHBondContact N-OE2 3Å; F448-H464 HydrophobicContact CD2-CB 3.88Å; F448-H464 AromaticContact CD2-CD2 3.64Å; F448-H464 AromaticContact CD2-CG 3.81Å; F448-H464 HydrophobicContact CE2-CB 4.38Å; F448-H464 AromaticContact CE2-CD2 3.21Å; F448-H464 WeakPolarHBondContact CE2-CD2 3.41Å; F448-H464 AromaticContact CE2-CG 3.84Å; F448-H464 AromaticContact CE2-NE2 3.63Å; F448-H464 HydrophobicContact CG-CB 4.46Å; F448-H464 AromaticContact CZ-CD2 3.88Å; F448-H464 WeakPolarHBondContact O-CB 3.02Å; F448-H464 PolarHBondContact O-N 3.45Å; F448-Q465 HydrophobicContact CD1-CG 4.23Å; F448-Q465 VanDerWaalsContact CD1-NE2 3.32Å; F448-Q465 HydrophobicContact CE1-CG 4.07Å; F448-Q465 WeakPolarHBondContact O-CG 3.32Å; F448-Q465 PolarHBondContact O-N 3.49Å
449D72.2Confident76.6Confident46 Ų4666.3 Ų66.325%0.24633%0.328CS..SBendtrans-127.8172.2-178.263.847.1000112.7D451 E452 C453D449-D451 VanDerWaalsContact C-N 3.27Å; D449-D451 PolarHBondContact O-N 2.82Å; D449-D451 PolarHBondContact OD1-N 3.2Å; D449-E452 PolarHBondContact O-N 3.25Å; D449-E452 PolarHBondContact OD1-N 3.05Å; D449-C453 PolarHBondContact O-N 2.86Å; D449-C453 PolarHBondContact O-SG 2.86Å; D449-C453 VanDerWaalsContact O-SG 3.33Å
450K83.2Confident78.1Confident122 Ų12264.2 Ų64.253%0.5332%0.318SS..Hα-helixtrans-62.3-35.1-177.8-176.7175.7169.2-72.50112.2C453 E454 P463K450-C453 PolarHBondContact O-N 2.97Å; K450-E454 VanDerWaalsContact CE-OE1 3.24Å; K450-E454 WeakPolarHBondContact CE-OE1 3.1Å; K450-E454 IonicContact NZ-OE1 3.87Å; K450-E454 PolarHBondContact NZ-OE1 2.93Å; K450-E454 IonicContact NZ-OE2 3.18Å; K450-E454 WeakPolarHBondContact O-CG 3.36Å; K450-E454 PolarHBondContact O-N 3.18Å; K450-P463 HydrophobicContact CB-CG 4.48Å
451D75.8Confident79.5Confident101 Ų10156.3 Ų56.354%0.5428%0.276SS..Hα-helixtrans-73.2-31.9-178.1-62.5-10.3000110.7D449 R455D449-D451 VanDerWaalsContact C-N 3.27Å; D449-D451 PolarHBondContact O-N 2.82Å; D449-D451 PolarHBondContact OD1-N 3.2Å; D451-R455 VanDerWaalsContact O-CB 3.31Å; D451-R455 WeakPolarHBondContact O-CB 3.46Å; D451-R455 VanDerWaalsContact O-CG 3.24Å; D451-R455 WeakPolarHBondContact O-CG 3.46Å; D451-R455 PolarHBondContact O-N 3.41Å; D451-R455 PolarHBondContact O-NE 2.95Å
452E66.2Low80.4Confident37 Ų3756.4 Ų56.417%0.17325%0.25CS..Hα-helixtrans-66.3-45.2171-162.7178.6179.400112.6G447 F448 D449 E454 R455 R456G447-E452 WeakPolarHBondContact CA-OE2 3.21Å; F448-E452 PolarHBondContact N-OE2 3Å; D449-E452 PolarHBondContact O-N 3.25Å; D449-E452 PolarHBondContact OD1-N 3.05Å; E452-E454 PolarHBondContact O-N 3.03Å; E452-R455 VanDerWaalsContact CA-NH2 3.25Å; E452-R455 VanDerWaalsContact CB-NH2 3.32Å; E452-R455 PolarHBondContact O-N 3.43Å; E452-R456 VanDerWaalsContact CG-NH1 3.3Å; E452-R456 PolarHBondContact O-N 2.82Å; E452-R456 IonicContact OE1-CZ 3.18Å; E452-R456 IonicContact OE1-NH1 2.74Å; E452-R456 PolarHBondContact OE1-NH1 3.28Å; E452-R456 IonicContact OE1-NH2 2.97Å; E452-R456 PolarHBondContact OE1-NH2 2.86Å
453C78.1Confident80.7Confident5 Ų555.7 Ų55.73%0.03425%0.248CC..Hα-helixtrans-61.5-43.2175.1-61.60000112C446 D449 K450 R456 G457 D458 P463C446-C453 HydrophobicContact CB-CB 3.52Å; C446-C453 WeakPolarHBondContact CB-SG 3.47Å; C446-C453 WeakPolarHBondContact SG-CB 3.48Å; C446-C453 CovalentContact SG-SG 2.02Å; C446-C453 PolarHBondContact SG-SG 3.18Å; D449-C453 PolarHBondContact O-N 2.86Å; D449-C453 PolarHBondContact O-SG 2.86Å; D449-C453 VanDerWaalsContact O-SG 3.33Å; K450-C453 PolarHBondContact O-N 2.97Å; C453-R456 PolarHBondContact O-N 2.65Å; C453-G457 PolarHBondContact O-N 3.44Å; C453-G457 VanDerWaalsContact O-N 3.12Å; C453-D458 PolarHBondContact O-N 3.15Å; C453-P463 VanDerWaalsContact SG-CB 3.59Å
454E86.1Confident79.9Confident106 Ų10654.6 Ų54.650%0.49524%0.243SC..Hα-helixtrans-65.5-41175.8-74.9-177.5-173.600112.3K450 E452 R456 G457K450-E454 VanDerWaalsContact CE-OE1 3.24Å; K450-E454 WeakPolarHBondContact CE-OE1 3.1Å; K450-E454 IonicContact NZ-OE1 3.87Å; K450-E454 PolarHBondContact NZ-OE1 2.93Å; K450-E454 IonicContact NZ-OE2 3.18Å; K450-E454 WeakPolarHBondContact O-CG 3.36Å; K450-E454 PolarHBondContact O-N 3.18Å; E452-E454 PolarHBondContact O-N 3.03Å; E454-R456 VanDerWaalsContact C-N 3.33Å; E454-R456 PolarHBondContact O-N 3.16Å; E454-G457 PolarHBondContact O-N 3.13Å
455R73.3Confident79.3Confident178 Ų17860.5 Ų60.567%0.67227%0.271SS*.Hα-helixtrans-64.6-31.8172.8-78.1-177.3-68.4101.8-9113.6D451 E452 G457D451-R455 VanDerWaalsContact O-CB 3.31Å; D451-R455 WeakPolarHBondContact O-CB 3.46Å; D451-R455 VanDerWaalsContact O-CG 3.24Å; D451-R455 WeakPolarHBondContact O-CG 3.46Å; D451-R455 PolarHBondContact O-N 3.41Å; D451-R455 PolarHBondContact O-NE 2.95Å; E452-R455 VanDerWaalsContact CA-NH2 3.25Å; E452-R455 VanDerWaalsContact CB-NH2 3.32Å; E452-R455 PolarHBondContact O-N 3.43Å; R455-G457 VanDerWaalsContact C-N 3.26Å
456R65.3Low79.2Confident109 Ų10961.8 Ų61.841%0.41128%0.28SS..Hα-helixtrans-75-14.2171.8-79.7-156.8175.580.24.6113.2A436 C446 E452 C453 E454 D458A436-R456 VanDerWaalsContact CB-NE 3.33Å; C446-R456 WeakPolarHBondContact O-CD 3.15Å; C446-R456 PolarHBondContact O-NH1 3.09Å; E452-R456 VanDerWaalsContact CG-NH1 3.3Å; E452-R456 PolarHBondContact O-N 2.82Å; E452-R456 IonicContact OE1-CZ 3.18Å; E452-R456 IonicContact OE1-NH1 2.74Å; E452-R456 PolarHBondContact OE1-NH1 3.28Å; E452-R456 IonicContact OE1-NH2 2.97Å; E452-R456 PolarHBondContact OE1-NH2 2.86Å; C453-R456 PolarHBondContact O-N 2.65Å; E454-R456 VanDerWaalsContact C-N 3.33Å; E454-R456 PolarHBondContact O-N 3.16Å; R456-D458 PolarHBondContact O-N 2.75Å
457G82Confident78.9Confident29 Ų2965.6 Ų65.630%0.29931%0.306SS..THydrogen-bonded Turntrans73.911.4-172.500000113.8C453 E454 R455 R459 P490C453-G457 PolarHBondContact O-N 3.44Å; C453-G457 VanDerWaalsContact O-N 3.12Å; E454-G457 PolarHBondContact O-N 3.13Å; R455-G457 VanDerWaalsContact C-N 3.26Å; G457-R459 PolarHBondContact O-N 3.49Å; G457-P490 WeakPolarHBondContact O-CB 3.2Å
458D86.1Confident78.9Confident4 Ų470.7 Ų70.72%0.02134%0.342CS..  trans-89.895.3176.6-169.5-29.8000109.4C446 C453 R456 C460 C461 S481 P482 S483C446-D458 HydrophobicContact CB-CB 3.68Å; C453-D458 PolarHBondContact O-N 3.15Å; R456-D458 PolarHBondContact O-N 2.75Å; D458-C460 VanDerWaalsContact C-N 3.31Å; D458-C460 WeakPolarHBondContact OD1-CA 3.28Å; D458-C460 WeakPolarHBondContact OD1-CB 3.02Å; D458-C460 PolarHBondContact OD1-N 2.96Å; D458-C461 PolarHBondContact OD1-N 3.07Å; D458-S481 PolarHBondContact OD1-OG 3.37Å; D458-S481 PolarHBondContact OD2-OG 2.71Å; D458-P482 HydrophobicContact CB-CB 4.23Å; D458-P482 HydrophobicContact CB-CG 4.37Å; D458-S483 WeakPolarHBondContact OD2-CB 3.36Å; D458-S483 PolarHBondContact OD2-N 2.89Å; D458-S483 PolarHBondContact OD2-OG 2.92Å
459R90.9Very high79.4Confident185 Ų18569.4 Ų69.470%0.69835%0.35SS*.  trans-86.4-4.2173.7-65.3-178.9176.4-171.1-1.2112.8G457 K475G457-R459 PolarHBondContact O-N 3.49Å; R459-K475 VanDerWaalsContact O-CD 3.32Å; R459-K475 WeakPolarHBondContact O-CD 3.38Å; R459-K475 PolarHBondContact O-NZ 3.44Å
460C94.3Very high80.1Confident0 Ų069.2 Ų69.20%035%0.351CS..SBendtrans-95.5-27.7-166.9-51.10000111.9D458 K475 S478 C480 S481 P482 C493D458-C460 VanDerWaalsContact C-N 3.31Å; D458-C460 WeakPolarHBondContact OD1-CA 3.28Å; D458-C460 WeakPolarHBondContact OD1-CB 3.02Å; D458-C460 PolarHBondContact OD1-N 2.96Å; C460-K475 WeakPolarHBondContact O-CB 3Å; C460-K475 WeakPolarHBondContact O-CG 3.18Å; C460-K475 PolarHBondContact O-N 3.35Å; C460-S478 WeakPolarHBondContact CA-OG 3.38Å; C460-S478 PolarHBondContact O-OG 3.4Å; C460-C480 WeakPolarHBondContact CB-O 3.33Å; C460-S481 WeakPolarHBondContact CB-OG 3.44Å; C460-P482 VanDerWaalsContact SG-CD 3.51Å; C460-C493 WeakPolarHBondContact CA-SG 3.34Å; C460-C493 HydrophobicContact CB-CB 3.73Å; C460-C493 WeakPolarHBondContact CB-SG 3.47Å; C460-C493 WeakPolarHBondContact SG-CA 3.46Å; C460-C493 WeakPolarHBondContact SG-CB 3.46Å; C460-C493 CovalentContact SG-SG 2.03Å; C460-C493 PolarHBondContact SG-SG 2.73Å
461C93.1Very high80Confident0 Ų066.3 Ų66.30%034%0.34CS..BIsolated β-bridgetrans-95.8160.5177.8-156.80000114.5C444 C446 D458 K475 S481C444-C461 HydrophobicContact CB-CB 3.73Å; C444-C461 WeakPolarHBondContact CB-SG 3.15Å; C444-C461 PolarHBondContact O-SG 3.49Å; C444-C461 WeakPolarHBondContact SG-CA 3.31Å; C444-C461 WeakPolarHBondContact SG-CB 3.49Å; C444-C461 CovalentContact SG-SG 2.03Å; C444-C461 PolarHBondContact SG-SG 3.29Å; C446-C461 HydrophobicContact CB-CB 3.8Å; D458-C461 PolarHBondContact OD1-N 3.07Å; C461-K475 WeakPolarHBondContact O-CE 3.24Å; C461-K475 PolarHBondContact O-NZ 2.83Å; C461-S481 WeakPolarHBondContact CB-OG 3.15Å; C461-S481 PolarHBondContact N-OG 3.12Å
462Y92.4Very high80.3Confident84 Ų8461.5 Ų61.533%0.32931%0.314SS..PPolyproline II helixtrans-93.9129.7165.6-77.8-69.2000111.3S466 T470 C472 K473 K475Y462-S466 WeakPolarHBondContact CB-OG 3.39Å; Y462-T470 WeakPolarHBondContact CB-O 3.39Å; Y462-C472 PolarHBondContact O-N 3.13Å; Y462-C472 VanDerWaalsContact O-N 3.12Å; Y462-K473 VanDerWaalsContact CD2-O 3.3Å; Y462-K473 WeakPolarHBondContact CD2-O 3.16Å; Y462-K473 PolarHBondContact N-O 3.24Å; Y462-K475 HydrophobicContact CD1-CG 4.41Å; Y462-K475 HydrophobicContact CD2-CG 3.98Å; Y462-K475 HydrophobicContact CE1-CG 4.11Å; Y462-K475 HydrophobicContact CE2-CB 4.34Å; Y462-K475 HydrophobicContact CE2-CG 3.66Å; Y462-K475 HydrophobicContact CG-CG 4.33Å
463P85.6Confident81.6Confident15 Ų1563.9 Ų63.910%0.09732%0.324CS..PPolyproline II helixtrans-64.1164.817723.8-33.4000113.4G447 K450 C453 Q465 S466G447-P463 WeakPolarHBondContact O-CA 3.39Å; K450-P463 HydrophobicContact CB-CG 4.48Å; C453-P463 VanDerWaalsContact SG-CB 3.59Å; P463-Q465 VanDerWaalsContact C-N 3.3Å; P463-Q465 PolarHBondContact O-N 3.45Å; P463-S466 VanDerWaalsContact CD-OG 3.31Å; P463-S466 WeakPolarHBondContact CD-OG 3.47Å; P463-S466 WeakPolarHBondContact O-CB 2.96Å; P463-S466 PolarHBondContact O-N 3.4Å; P463-S466 PolarHBondContact O-OG 3.03Å
464H72.8Confident82.3Confident50 Ų5068 Ų6823%0.23134%0.339CS..THydrogen-bonded Turntrans-51.2-45.1172.8177.893.1000113.5C433 G447 F448 S466C433-H464 WeakPolarHBondContact O-CB 3Å; C433-H464 VanDerWaalsContact O-CG 3.29Å; C433-H464 PolarHBondContact O-ND1 3.15Å; C433-H464 VanDerWaalsContact SG-CA 3.58Å; G447-H464 PolarHBondContact O-N 3.03Å; G447-H464 VanDerWaalsContact O-N 3.13Å; F448-H464 HydrophobicContact CD2-CB 3.88Å; F448-H464 AromaticContact CD2-CD2 3.64Å; F448-H464 AromaticContact CD2-CG 3.81Å; F448-H464 HydrophobicContact CE2-CB 4.38Å; F448-H464 AromaticContact CE2-CD2 3.21Å; F448-H464 WeakPolarHBondContact CE2-CD2 3.41Å; F448-H464 AromaticContact CE2-CG 3.84Å; F448-H464 AromaticContact CE2-NE2 3.63Å; F448-H464 HydrophobicContact CG-CB 4.46Å; F448-H464 AromaticContact CZ-CD2 3.88Å; F448-H464 WeakPolarHBondContact O-CB 3.02Å; F448-H464 PolarHBondContact O-N 3.45Å; H464-S466 PolarHBondContact O-N 2.94Å
465Q78Confident82.7Confident124 Ų12466.2 Ų66.258%0.57933%0.33SS*.THydrogen-bonded Turntrans-662.5178.2-74.1-17821.500114.9F448 P463F448-Q465 HydrophobicContact CD1-CG 4.23Å; F448-Q465 VanDerWaalsContact CD1-NE2 3.32Å; F448-Q465 HydrophobicContact CE1-CG 4.07Å; F448-Q465 WeakPolarHBondContact O-CG 3.32Å; F448-Q465 PolarHBondContact O-N 3.49Å; P463-Q465 VanDerWaalsContact C-N 3.3Å; P463-Q465 PolarHBondContact O-N 3.45Å
466S79.7Confident83.3Confident26 Ų2661.6 Ų61.618%0.18234%0.337CS..SBendtrans-66.7170.4169.3-53.60000111.5Y462 P463 H464 T470Y462-S466 WeakPolarHBondContact CB-OG 3.39Å; P463-S466 VanDerWaalsContact CD-OG 3.31Å; P463-S466 WeakPolarHBondContact CD-OG 3.47Å; P463-S466 WeakPolarHBondContact O-CB 2.96Å; P463-S466 PolarHBondContact O-N 3.4Å; P463-S466 PolarHBondContact O-OG 3.03Å; H464-S466 PolarHBondContact O-N 2.94Å; S466-T470 WeakPolarHBondContact CB-OG1 3.39Å
467S74.8Confident84.2Confident80 Ų8064 Ų6456%0.55936%0.358SS*.  trans-58.6147.6174.573.20000110.7G469 T470 M471S467-G469 PolarHBondContact O-N 3.25Å; S467-T470 PolarHBondContact O-N 3.44Å; S467-T470 PolarHBondContact O-OG1 3.1Å; S467-T470 PolarHBondContact OG-OG1 3.19Å; S467-M471 PolarHBondContact O-N 2.85Å; S467-M471 VanDerWaalsContact O-N 3.1Å
468S62.9Low84.7Confident107 Ų10763.5 Ų63.575%0.74835%0.35SS*.THydrogen-bonded Turntrans-62.8-10.9-170.9-47.20000115.2
469G74.8Confident85.1Confident49 Ų4968.9 Ų68.951%0.50537%0.373SS..THydrogen-bonded Turntrans-85.3-17.7171.600000114.7S467 K473S467-G469 PolarHBondContact O-N 3.25Å; G469-K473 WeakPolarHBondContact O-CE 3.07Å; G469-K473 PolarHBondContact O-NZ 3.24Å
470T86.3Confident85.2Confident42 Ų4260.1 Ų60.126%0.25834%0.34SS..THydrogen-bonded Turntrans-122.2-6.7-174.568.10000114.8Y462 S466 S467 C472 K473Y462-T470 WeakPolarHBondContact CB-O 3.39Å; S466-T470 WeakPolarHBondContact CB-OG1 3.39Å; S467-T470 PolarHBondContact O-N 3.44Å; S467-T470 PolarHBondContact O-OG1 3.1Å; S467-T470 PolarHBondContact OG-OG1 3.19Å; T470-C472 PolarHBondContact O-N 2.82Å; T470-K473 PolarHBondContact O-N 2.99Å
471M82.7Confident85.1Confident61 Ų6160.1 Ų60.130%0.334%0.34SS..THydrogen-bonded Turntrans-52.1133.4173.369.4167.271.900110.8C433 S467 K473C433-M471 HydrophobicContact CB-SD 4.34Å; S467-M471 PolarHBondContact O-N 2.85Å; S467-M471 VanDerWaalsContact O-N 3.1Å; M471-K473 PolarHBondContact O-N 3.14Å
472C81.3Confident84.7Confident1 Ų160.9 Ų60.91%0.00735%0.345CS..THydrogen-bonded Turntrans5238.9179.7-670000115C433 E442 E443 C444 Y462 T470C433-C472 WeakPolarHBondContact CA-SG 3.35Å; C433-C472 HydrophobicContact CB-CB 3.75Å; C433-C472 WeakPolarHBondContact CB-SG 3.16Å; C433-C472 WeakPolarHBondContact SG-CB 3.37Å; C433-C472 PolarHBondContact SG-N 2.86Å; C433-C472 VanDerWaalsContact SG-N 3.42Å; C433-C472 CovalentContact SG-SG 2.02Å; C433-C472 PolarHBondContact SG-SG 3.01Å; E442-C472 HydrophobicContact CB-CB 4Å; E442-C472 HydrophobicContact CG-CB 3.71Å; E443-C472 PolarHBondContact N-O 2.96Å; C444-C472 PolarHBondContact N-O 3.38Å; C444-C472 CarbonylContact O-C 3.56Å; C444-C472 WeakPolarHBondContact O-CA 3.18Å; C444-C472 WeakPolarHBondContact O-CB 3.29Å; C444-C472 VanDerWaalsContact O-O 3.08Å; Y462-C472 PolarHBondContact O-N 3.13Å; Y462-C472 VanDerWaalsContact O-N 3.12Å; T470-C472 PolarHBondContact O-N 2.82Å
473K92.9Very high84Confident87 Ų8757.6 Ų57.638%0.37834%0.335SS..  trans-120.1153.4170-66.4-171.6-176.1165.70112.1E443 C444 Y462 G469 T470 M471E443-K473 HydrophobicContact CG-CG 4.4Å; C444-K473 PolarHBondContact SG-O 3.11Å; Y462-K473 VanDerWaalsContact CD2-O 3.3Å; Y462-K473 WeakPolarHBondContact CD2-O 3.16Å; Y462-K473 PolarHBondContact N-O 3.24Å; G469-K473 WeakPolarHBondContact O-CE 3.07Å; G469-K473 PolarHBondContact O-NZ 3.24Å; T470-K473 PolarHBondContact O-N 2.99Å; M471-K473 PolarHBondContact O-N 3.14Å
474R93.6Very high83.8Confident90 Ų9059.2 Ų59.234%0.3434%0.341SS..BIsolated β-bridgetrans-67.6149.2174.5-69.6172.8-62.4175.1-1.6110.5E443 C444 K479 E484E443-R474 HydrophobicContact CB-CG 4.23Å; E443-R474 IonicContact OE2-CZ 3.28Å; E443-R474 VanDerWaalsContact OE2-CZ 3.29Å; E443-R474 IonicContact OE2-NE 3.7Å; E443-R474 PolarHBondContact OE2-NE 3.08Å; E443-R474 IonicContact OE2-NH2 3.43Å; E443-R474 PolarHBondContact OE2-NH2 2.91Å; C444-R474 HydrophobicContact CB-CG 4.25Å; C444-R474 PolarHBondContact SG-N 3.28Å; C444-R474 VanDerWaalsContact SG-N 3.36Å; R474-K479 PolarHBondContact NH1-O 3.04Å; R474-E484 WeakPolarHBondContact CD-OE1 3.19Å
475K92.9Very high83.9Confident70 Ų7056.8 Ų56.830%0.30433%0.33SS..  trans-73.9152.5170-69.3170.6-1711480109.5R459 C460 C461 Y462 N477 S478R459-K475 VanDerWaalsContact O-CD 3.32Å; R459-K475 WeakPolarHBondContact O-CD 3.38Å; R459-K475 PolarHBondContact O-NZ 3.44Å; C460-K475 WeakPolarHBondContact O-CB 3Å; C460-K475 WeakPolarHBondContact O-CG 3.18Å; C460-K475 PolarHBondContact O-N 3.35Å; C461-K475 WeakPolarHBondContact O-CE 3.24Å; C461-K475 PolarHBondContact O-NZ 2.83Å; Y462-K475 HydrophobicContact CD1-CG 4.41Å; Y462-K475 HydrophobicContact CD2-CG 3.98Å; Y462-K475 HydrophobicContact CE1-CG 4.11Å; Y462-K475 HydrophobicContact CE2-CB 4.34Å; Y462-K475 HydrophobicContact CE2-CG 3.66Å; Y462-K475 HydrophobicContact CG-CG 4.33Å; K475-N477 PolarHBondContact O-N 3.3Å; K475-S478 WeakPolarHBondContact O-CB 3.32Å; K475-S478 PolarHBondContact O-N 2.6Å
476G86Confident83.9Confident80 Ų8051.8 Ų51.883%0.82531%0.307SS*.THydrogen-bonded Turntrans-58.7-16-16400000117.9
477N84.8Confident84.4Confident161 Ų16150.6 Ų50.686%0.86130%0.299SS*.THydrogen-bonded Turntrans-107.80177.7-65.9-4.5000113.5K475K475-N477 PolarHBondContact O-N 3.3Å
478S92.8Very high85.1Confident18 Ų1847 Ų4713%0.12627%0.274CS..  trans-86.1117.8-176.7-60.70000110.5C460 K475 C480 C493C460-S478 WeakPolarHBondContact CA-OG 3.38Å; C460-S478 PolarHBondContact O-OG 3.4Å; K475-S478 WeakPolarHBondContact O-CB 3.32Å; K475-S478 PolarHBondContact O-N 2.6Å; S478-C480 VanDerWaalsContact C-N 3.32Å; S478-C493 WeakPolarHBondContact OG-CB 3.48Å; S478-C493 PolarHBondContact OG-SG 3.26Å
479K94.4Very high86.4Confident117 Ų11743 Ų4351%0.50925%0.245SC..SBendtrans-71.6-33.1168.8-65.1-163.1-168.485.60111.2R474 C493 D494 F495R474-K479 PolarHBondContact NH1-O 3.04Å; K479-C493 PolarHBondContact N-O 2.86Å; K479-D494 VanDerWaalsContact CD-OD1 3.27Å; K479-D494 WeakPolarHBondContact CD-OD1 3.3Å; K479-D494 WeakPolarHBondContact CE-OD1 3.13Å; K479-D494 VanDerWaalsContact CG-OD1 3.26Å; K479-D494 WeakPolarHBondContact CG-OD1 3.49Å; K479-D494 IonicContact NZ-OD1 3.35Å; K479-D494 PolarHBondContact NZ-OD1 2.97Å; K479-D494 IonicContact NZ-OD2 3.56Å; K479-F495 HydrophobicContact CB-CE2 4.26Å; K479-F495 HydrophobicContact CB-CZ 4.5Å
480C93.2Very high86.9Confident0 Ų044 Ų440%024%0.244CC..  trans-145.7172.4177.161.30000111.7C460 S478 E484 C488 C493 D494 F495 A521C460-C480 WeakPolarHBondContact CB-O 3.33Å; S478-C480 VanDerWaalsContact C-N 3.32Å; C480-E484 VanDerWaalsContact CA-OE1 3.3Å; C480-E484 WeakPolarHBondContact CA-OE1 3.38Å; C480-C488 HydrophobicContact CB-CB 3.81Å; C480-C488 WeakPolarHBondContact CB-SG 3.25Å; C480-C488 PolarHBondContact O-SG 3.46Å; C480-C488 VanDerWaalsContact SG-CA 3.53Å; C480-C488 WeakPolarHBondContact SG-CB 3.44Å; C480-C488 CovalentContact SG-SG 2.04Å; C480-C488 PolarHBondContact SG-SG 3.06Å; C480-C493 PolarHBondContact N-O 3.47Å; C480-C493 VanDerWaalsContact N-O 3.1Å; C480-D494 PolarHBondContact SG-O 3.28Å; C480-F495 HydrophobicContact CB-CD1 3.87Å; C480-F495 HydrophobicContact CB-CE1 3.47Å; C480-F495 VanDerWaalsContact CB-CE1 3.47Å; C480-F495 HydrophobicContact CB-CZ 4.23Å; C480-A521 HydrophobicContact CB-CB 3.99Å
481S91.8Very high86.9Confident0 Ų046.8 Ų46.80%026%0.264CS..  trans-121.6141172.3-139.60000110.9D458 C460 C461 S483 E484 C488D458-S481 PolarHBondContact OD1-OG 3.37Å; D458-S481 PolarHBondContact OD2-OG 2.71Å; C460-S481 WeakPolarHBondContact CB-OG 3.44Å; C461-S481 WeakPolarHBondContact CB-OG 3.15Å; C461-S481 PolarHBondContact N-OG 3.12Å; S481-S483 WeakPolarHBondContact CB-OG 3.11Å; S481-S483 PolarHBondContact O-N 3.12Å; S481-S483 PolarHBondContact OG-OG 2.02Å; S481-E484 WeakPolarHBondContact CB-OE1 3.41Å; S481-E484 PolarHBondContact N-OE1 2.9Å; S481-E484 WeakPolarHBondContact O-CB 3.2Å; S481-E484 PolarHBondContact O-N 3.35Å; S481-C488 PolarHBondContact N-SG 2.02Å; S481-C488 VanDerWaalsContact N-SG 3.38Å
482P84.9Confident87.4Confident17 Ų1747.7 Ų47.711%0.1127%0.273CS..THydrogen-bonded Turntrans-52-23.3169-32.237000114.8R15 D458 C460 G485 P490R15-P482 VanDerWaalsContact CZ-O 3.25Å; R15-P482 PolarHBondContact NH1-O 3.33Å; R15-P482 PolarHBondContact NH2-O 3.28Å; R15-P482 VanDerWaalsContact NH2-O 3.11Å; D458-P482 HydrophobicContact CB-CB 4.23Å; D458-P482 HydrophobicContact CB-CG 4.37Å; C460-P482 VanDerWaalsContact SG-CD 3.51Å; P482-G485 VanDerWaalsContact O-O 3.06Å; P482-P490 HydrophobicContact CG-CB 3.7Å
483S77.3Confident88Confident15 Ų1548.3 Ų48.311%0.10528%0.278CS..THydrogen-bonded Turntrans-70.8-30.4171.545.90000115.1C444 D445 D458 S481 G485C444-S483 WeakPolarHBondContact CB-OG 3.45Å; D445-S483 PolarHBondContact N-OG 2.98Å; D445-S483 VanDerWaalsContact N-OG 3.14Å; D445-S483 WeakPolarHBondContact O-CB 3.41Å; D445-S483 PolarHBondContact O-OG 2.89Å; D458-S483 WeakPolarHBondContact OD2-CB 3.36Å; D458-S483 PolarHBondContact OD2-N 2.89Å; D458-S483 PolarHBondContact OD2-OG 2.92Å; S481-S483 WeakPolarHBondContact CB-OG 3.11Å; S481-S483 PolarHBondContact O-N 3.12Å; S481-S483 PolarHBondContact OG-OG 2.02Å; S483-G485 VanDerWaalsContact C-N 3.34Å
484E82.8Confident88.1Confident48 Ų4846.6 Ų46.622%0.22427%0.273CS..THydrogen-bonded Turntrans-70.6-31177.6-66.7169.3-108.700112.3P54 V438 E443 C444 R474 C480 S481 A521P54-E484 WeakPolarHBondContact CG-O 3.41Å; V438-E484 HydrophobicContact CG2-CG 4.23Å; E443-E484 VanDerWaalsContact O-CD 3.28Å; E443-E484 WeakPolarHBondContact O-CG 3.19Å; C444-E484 HydrophobicContact CB-CG 4.46Å; R474-E484 WeakPolarHBondContact CD-OE1 3.19Å; C480-E484 VanDerWaalsContact CA-OE1 3.3Å; C480-E484 WeakPolarHBondContact CA-OE1 3.38Å; S481-E484 WeakPolarHBondContact CB-OE1 3.41Å; S481-E484 PolarHBondContact N-OE1 2.9Å; S481-E484 WeakPolarHBondContact O-CB 3.2Å; S481-E484 PolarHBondContact O-N 3.35Å; E484-A521 HydrophobicContact CB-CB 3.78Å
485G74.1Confident88.2Confident0 Ų045.1 Ų45.10%027%0.269CS..  trans175-175.8-179.200000115R15 P482 S483 A521R15-G485 VanDerWaalsContact NH1-CA 3.26Å; R15-G485 PolarHBondContact NH1-O 3.1Å; R15-G485 PolarHBondContact NH2-O 3.35Å; P482-G485 VanDerWaalsContact O-O 3.06Å; S483-G485 VanDerWaalsContact C-N 3.34Å; G485-A521 CarbonylContact C-O 3.37Å; G485-A521 WeakPolarHBondContact CA-O 3.33Å
486V79Confident88.1Confident19 Ų1942.6 Ų42.612%0.11526%0.259CS..SBendtrans-96-21.6-165-53.50000112.4E51 G52 C488 C504 A521 C523E51-V486 HydrophobicContact CB-CG1 3.55Å; E51-V486 HydrophobicContact CG-CB 4.2Å; E51-V486 HydrophobicContact CG-CG1 3.5Å; E51-V486 HydrophobicContact CG-CG2 4.49Å; E51-V486 WeakPolarHBondContact OE1-CG1 3.23Å; G52-V486 VanDerWaalsContact CA-CG2 3.49Å; V486-C488 PolarHBondContact O-N 3.3Å; V486-C504 HydrophobicContact CG2-CB 3.54Å; V486-A521 PolarHBondContact N-O 3.04Å; V486-C523 HydrophobicContact CG2-CB 4.09Å
487C88.4Confident88.3Confident0 Ų041 Ų410%024%0.236CC..SBendtrans-89.122.4172.3-60.20000111.4F495 V496 C504 C516 H520 A521C487-F495 CarbonylContact O-C 3.56Å; C487-F495 VanDerWaalsContact O-CA 3.26Å; C487-F495 WeakPolarHBondContact O-CA 3.42Å; C487-V496 PolarHBondContact O-N 2.9Å; C487-C504 VanDerWaalsContact SG-SG 3.63Å; C487-C516 WeakPolarHBondContact CA-SG 3.37Å; C487-C516 HydrophobicContact CB-CB 3.63Å; C487-C516 WeakPolarHBondContact CB-SG 3.47Å; C487-C516 WeakPolarHBondContact SG-CA 3.27Å; C487-C516 WeakPolarHBondContact SG-CB 3.36Å; C487-C516 CovalentContact SG-SG 2.04Å; C487-C516 PolarHBondContact SG-SG 3.13Å; C487-H520 VanDerWaalsContact CB-O 3.23Å; C487-H520 WeakPolarHBondContact CB-O 3.42Å; C487-A521 WeakPolarHBondContact CB-O 3.45Å; C487-A521 PolarHBondContact N-O 2.79Å
488C89.7Confident88.5Confident5 Ų537.6 Ų37.63%0.03422%0.217CC..BIsolated β-bridgetrans-106.7125.8166.4-1700000110.7C480 S481 V486 P490 A521C480-C488 HydrophobicContact CB-CB 3.81Å; C480-C488 WeakPolarHBondContact CB-SG 3.25Å; C480-C488 PolarHBondContact O-SG 3.46Å; C480-C488 VanDerWaalsContact SG-CA 3.53Å; C480-C488 WeakPolarHBondContact SG-CB 3.44Å; C480-C488 CovalentContact SG-SG 2.04Å; C480-C488 PolarHBondContact SG-SG 3.06Å; S481-C488 PolarHBondContact N-SG 2.02Å; S481-C488 VanDerWaalsContact N-SG 3.38Å; V486-C488 PolarHBondContact O-N 3.3Å; C488-P490 WeakPolarHBondContact O-CD 3.43Å; C488-A521 HydrophobicContact CB-CB 4.03Å
489S90.9Very high88.4Confident22 Ų2243.1 Ų43.115%0.15425%0.246CC..  trans-73.1120.9178.4170.80000111.2S491 T492 C493 D494S489-S491 PolarHBondContact O-N 2.86Å; S489-S491 PolarHBondContact OG-OG 3.17Å; S489-T492 WeakPolarHBondContact CB-OG1 3.43Å; S489-T492 PolarHBondContact OG-N 2.69Å; S489-T492 PolarHBondContact OG-OG1 2.89Å; S489-C493 WeakPolarHBondContact O-CA 3.47Å; S489-C493 PolarHBondContact O-N 2.72Å; S489-D494 VanDerWaalsContact CB-O 3.31Å; S489-D494 WeakPolarHBondContact CB-O 3.23Å; S489-D494 PolarHBondContact N-O 2.7Å
490P84.9Confident88.1Confident72 Ų7242.4 Ų42.447%0.46825%0.247SC..THydrogen-bonded Turntrans-71.4-13.8-178.929.4-35.7000114.2G457 P482 C488G457-P490 WeakPolarHBondContact O-CB 3.2Å; P482-P490 HydrophobicContact CG-CB 3.7Å; C488-P490 WeakPolarHBondContact O-CD 3.43Å
491S87Confident87.8Confident99 Ų9948.4 Ų48.469%0.69228%0.275SS*.THydrogen-bonded Turntrans-93.8-35.1179.157.40000113.3S489S489-S491 PolarHBondContact O-N 2.86Å; S489-S491 PolarHBondContact OG-OG 3.17Å
492T92.5Very high87.4Confident80 Ų8051.4 Ų51.449%0.49129%0.293SS..THydrogen-bonded Turntrans-106.6-16.6-176.255.20000114S489 D494S489-T492 WeakPolarHBondContact CB-OG1 3.43Å; S489-T492 PolarHBondContact OG-N 2.69Å; S489-T492 PolarHBondContact OG-OG1 2.89Å; T492-D494 PolarHBondContact O-N 3.21Å
493C94.5Very high87.2Confident14 Ų1454.8 Ų54.810%0.09531%0.307CS..SBendtrans58.127.9-171.6-52.20000113.7C460 S478 K479 C480 S489C460-C493 WeakPolarHBondContact CA-SG 3.34Å; C460-C493 HydrophobicContact CB-CB 3.73Å; C460-C493 WeakPolarHBondContact CB-SG 3.47Å; C460-C493 WeakPolarHBondContact SG-CA 3.46Å; C460-C493 WeakPolarHBondContact SG-CB 3.46Å; C460-C493 CovalentContact SG-SG 2.03Å; C460-C493 PolarHBondContact SG-SG 2.73Å; S478-C493 WeakPolarHBondContact OG-CB 3.48Å; S478-C493 PolarHBondContact OG-SG 3.26Å; K479-C493 PolarHBondContact N-O 2.86Å; C480-C493 PolarHBondContact N-O 3.47Å; C480-C493 VanDerWaalsContact N-O 3.1Å; S489-C493 WeakPolarHBondContact O-CA 3.47Å; S489-C493 PolarHBondContact O-N 2.72Å
494D95.1Very high87.1Confident52 Ų5254.5 Ų54.528%0.27831%0.306SS..SBendtrans-114.6158.3175.9-82.6-41.5000110.4K479 C480 S489 T492K479-D494 VanDerWaalsContact CD-OD1 3.27Å; K479-D494 WeakPolarHBondContact CD-OD1 3.3Å; K479-D494 WeakPolarHBondContact CE-OD1 3.13Å; K479-D494 VanDerWaalsContact CG-OD1 3.26Å; K479-D494 WeakPolarHBondContact CG-OD1 3.49Å; K479-D494 IonicContact NZ-OD1 3.35Å; K479-D494 PolarHBondContact NZ-OD1 2.97Å; K479-D494 IonicContact NZ-OD2 3.56Å; C480-D494 PolarHBondContact SG-O 3.28Å; S489-D494 VanDerWaalsContact CB-O 3.31Å; S489-D494 WeakPolarHBondContact CB-O 3.23Å; S489-D494 PolarHBondContact N-O 2.7Å; T492-D494 PolarHBondContact O-N 3.21Å
495F94.5Very high86.3Confident59 Ų5953.3 Ų53.326%0.25930%0.299SS..BIsolated β-bridgetrans-63139.2173.7-52.8-59.7000111.1K479 C480 C487 S497 Q519 H520 A521K479-F495 HydrophobicContact CB-CE2 4.26Å; K479-F495 HydrophobicContact CB-CZ 4.5Å; C480-F495 HydrophobicContact CB-CD1 3.87Å; C480-F495 HydrophobicContact CB-CE1 3.47Å; C480-F495 VanDerWaalsContact CB-CE1 3.47Å; C480-F495 HydrophobicContact CB-CZ 4.23Å; C487-F495 CarbonylContact O-C 3.56Å; C487-F495 VanDerWaalsContact O-CA 3.26Å; C487-F495 WeakPolarHBondContact O-CA 3.42Å; F495-S497 PolarHBondContact O-N 3.03Å; F495-Q519 WeakPolarHBondContact CD2-O 3.36Å; F495-Q519 WeakPolarHBondContact CE2-O 3.26Å; F495-Q519 WeakPolarHBondContact CZ-O 3.32Å; F495-H520 WeakPolarHBondContact CD1-O 3.38Å; F495-H520 VanDerWaalsContact CE1-C 3.47Å; F495-A521 HydrophobicContact CD1-CB 4.33Å; F495-A521 VanDerWaalsContact CD1-N 3.34Å; F495-A521 HydrophobicContact CE1-CB 4.07Å; F495-A521 VanDerWaalsContact CE1-N 3.26Å
496V90.8Very high86.2Confident16 Ų1654.3 Ų54.310%0.09731%0.305CS..PPolyproline II helixtrans-64.7125.5177.21720000108.9C487 D500 V502 C516 G518C487-V496 PolarHBondContact O-N 2.9Å; V496-D500 HydrophobicContact CG1-CB 4.05Å; V496-V502 HydrophobicContact CG1-CB 3.89Å; V496-V502 HydrophobicContact CG1-CG2 3.59Å; V496-C516 HydrophobicContact CB-CB 4.1Å; V496-C516 HydrophobicContact CG1-CB 4.03Å; V496-G518 WeakPolarHBondContact O-CA 3.23Å; V496-G518 PolarHBondContact O-N 2.94Å
497S91.4Very high85.9Confident48 Ų4856.7 Ų56.734%0.33632%0.319SS..PPolyproline II helixtrans-65.5143.5-172.1-173.60000111.1F495 N499 D500F495-S497 PolarHBondContact O-N 3.03Å; S497-N499 PolarHBondContact O-N 2.83Å; S497-N499 VanDerWaalsContact O-N 3.15Å; S497-N499 PolarHBondContact OG-N 3.48Å; S497-D500 WeakPolarHBondContact CB-OD2 3.28Å; S497-D500 PolarHBondContact N-OD2 2.87Å; S497-D500 WeakPolarHBondContact O-CB 3.48Å; S497-D500 PolarHBondContact O-N 3.04Å
498N89.2Confident85Confident88 Ų8856.9 Ų56.947%0.47132%0.321SS..G310 helixtrans-55.2-32.5172.8-167.8-1.8000111.6D500 H501N498-D500 PolarHBondContact O-N 2.9Å; N498-H501 PolarHBondContact O-N 2.93Å; N498-H501 PolarHBondContact O-ND1 3.06Å
499N89.7Confident84.5Confident135 Ų13559.1 Ų59.172%0.72233%0.331SS*.G310 helixtrans-67-20.7176.3-64.4-11000113.9S497 H501S497-N499 PolarHBondContact O-N 2.83Å; S497-N499 VanDerWaalsContact O-N 3.15Å; S497-N499 PolarHBondContact OG-N 3.48Å; N499-H501 PolarHBondContact O-N 2.86Å
500D89.4Confident84.1Confident101 Ų10158 Ų5854%0.5432%0.323SS..G310 helixtrans-78.1-13.5-179.6-57.9-30.1000111.7V496 S497 N498 V502V496-D500 HydrophobicContact CG1-CB 4.05Å; S497-D500 WeakPolarHBondContact CB-OD2 3.28Å; S497-D500 PolarHBondContact N-OD2 2.87Å; S497-D500 WeakPolarHBondContact O-CB 3.48Å; S497-D500 PolarHBondContact O-N 3.04Å; N498-D500 PolarHBondContact O-N 2.9Å; D500-V502 HydrophobicContact CB-CG2 4.05Å; D500-V502 PolarHBondContact O-N 2.91Å; D500-V502 VanDerWaalsContact O-N 3.08Å
501H87Confident83.9Confident126 Ų12655.4 Ų55.458%0.58331%0.306SS*.  trans45.840.5178.8-67.1-59.4000114.2N498 N499 Q503 F515N498-H501 PolarHBondContact O-N 2.93Å; N498-H501 PolarHBondContact O-ND1 3.06Å; N499-H501 PolarHBondContact O-N 2.86Å; H501-Q503 PolarHBondContact O-N 2.94Å; H501-F515 VanDerWaalsContact O-CD1 3.29Å; H501-F515 WeakPolarHBondContact O-CD1 3.32Å
502V83.3Confident83.8Confident64 Ų6455.9 Ų55.939%0.38829%0.293SS..  trans-71.8113177.4177.20000109.5V496 D500 C504 F515 C516V496-V502 HydrophobicContact CG1-CB 3.89Å; V496-V502 HydrophobicContact CG1-CG2 3.59Å; D500-V502 HydrophobicContact CB-CG2 4.05Å; D500-V502 PolarHBondContact O-N 2.91Å; D500-V502 VanDerWaalsContact O-N 3.08Å; V502-C504 PolarHBondContact O-N 2.74Å; V502-F515 VanDerWaalsContact O-CA 3.31Å; V502-F515 WeakPolarHBondContact O-CA 3.1Å; V502-C516 PolarHBondContact O-N 3.05Å; V502-C516 VanDerWaalsContact O-N 3.11Å
503Q80.5Confident83.2Confident87 Ų8756.2 Ų56.241%0.40729%0.289SS..EExtended strand (participates in β ladder)trans-70.5120.8175.6-171.4-174.4-400110.2H501 R505 Q514 F515H501-Q503 PolarHBondContact O-N 2.94Å; Q503-R505 WeakPolarHBondContact CG-O 3.26Å; Q503-R505 PolarHBondContact NE2-O 3.13Å; Q503-Q514 WeakPolarHBondContact CA-O 3.35Å; Q503-F515 HydrophobicContact CB-CD1 3.88Å; Q503-F515 HydrophobicContact CB-CE1 3.69Å; Q503-F515 HydrophobicContact CB-CZ 4.5Å; Q503-F515 HydrophobicContact CG-CD1 4.43Å; Q503-F515 HydrophobicContact CG-CE1 4.12Å; Q503-F515 HydrophobicContact CG-CZ 4.49Å
504C73.8Confident82.8Confident10 Ų1057 Ų577%0.06829%0.291CS..EExtended strand (participates in β ladder)trans-114.2-19.1-177.440.10000114V486 C487 V502 Q514 F515 C516 C523V486-C504 HydrophobicContact CG2-CB 3.54Å; C487-C504 VanDerWaalsContact SG-SG 3.63Å; V502-C504 PolarHBondContact O-N 2.74Å; C504-Q514 PolarHBondContact N-O 3.48Å; C504-F515 VanDerWaalsContact SG-CA 3.55Å; C504-C516 PolarHBondContact SG-N 2.96Å; C504-C516 VanDerWaalsContact SG-SG 3.66Å; C504-C523 HydrophobicContact CB-CB 3.43Å; C504-C523 VanDerWaalsContact CB-CB 3.43Å; C504-C523 WeakPolarHBondContact CB-SG 2.97Å; C504-C523 WeakPolarHBondContact SG-CB 3.45Å; C504-C523 CovalentContact SG-SG 2.02Å; C504-C523 PolarHBondContact SG-SG 2.63Å
505R67.6Low82.4Confident22 Ų2257.9 Ų57.98%0.08329%0.293CS..EExtended strand (participates in β ladder)trans-127.9150.8165.8-52.4-179.9-170.7-1495.5111.5G52 D53 Q503 E513 Q514 C523 P524 S526G52-R505 VanDerWaalsContact O-CZ 3.31Å; G52-R505 PolarHBondContact O-NE 3.09Å; G52-R505 VanDerWaalsContact O-NE 3.13Å; G52-R505 PolarHBondContact O-NH2 3.06Å; D53-R505 VanDerWaalsContact CB-CZ 3.42Å; D53-R505 VanDerWaalsContact CG-CZ 3.49Å; D53-R505 VanDerWaalsContact CG-NH1 3.33Å; D53-R505 IonicContact OD1-NH2 3.68Å; D53-R505 PolarHBondContact OD1-NH2 3.28Å; D53-R505 IonicContact OD2-CZ 2.81Å; D53-R505 IonicContact OD2-NH1 3.88Å; D53-R505 PolarHBondContact OD2-NH1 2.82Å; D53-R505 IonicContact OD2-NH2 3.86Å; D53-R505 PolarHBondContact OD2-NH2 2.72Å; Q503-R505 WeakPolarHBondContact CG-O 3.26Å; Q503-R505 PolarHBondContact NE2-O 3.13Å; R505-E513 WeakPolarHBondContact O-CA 3.27Å; R505-Q514 HydrophobicContact CB-CB 4.01Å; R505-Q514 HydrophobicContact CG-CB 4.29Å; R505-Q514 PolarHBondContact N-O 3.48Å; R505-Q514 VanDerWaalsContact N-O 3.11Å; R505-Q514 PolarHBondContact O-N 3.37Å; R505-C523 PolarHBondContact NH2-O 2.94Å; R505-P524 VanDerWaalsContact CZ-O 3.32Å; R505-P524 PolarHBondContact NE-O 3.5Å; R505-P524 PolarHBondContact NH2-O 2.72Å; R505-S526 WeakPolarHBondContact CB-OG 3.35Å; R505-S526 VanDerWaalsContact CD-OG 3.32Å; R505-S526 WeakPolarHBondContact CD-OG 3.4Å
506V70.6Confident82.1Confident21 Ų2155.1 Ų55.113%0.12728%0.281CS..  trans-97167.3179.3-590000112.8E11 L12E11-V506 HydrophobicContact CB-CB 4.38Å; E11-V506 HydrophobicContact CB-CG1 4.18Å; E11-V506 HydrophobicContact CB-CG2 3.97Å; E11-V506 WeakPolarHBondContact O-CG1 3.38Å; E11-V506 WeakPolarHBondContact O-CG2 3.44Å; L12-V506 HydrophobicContact CD2-CG2 4.32Å
507V73.4Confident82.1Confident69 Ų6956.2 Ų56.242%0.41829%0.286SS..  trans-67.2147.9168.568.70000111.8
508T69.1Low82.2Confident5 Ų555.3 Ų55.33%0.03129%0.285CS..  trans-133.7-177.4-179.578.10000111.6R10 C510 S511 K529R10-T508 HydrophobicContact CB-CG2 3.94Å; R10-T508 VanDerWaalsContact CD-CB 3.47Å; R10-T508 HydrophobicContact CG-CG2 3.85Å; T508-C510 PolarHBondContact O-N 2.9Å; T508-C510 PolarHBondContact OG1-N 2.72Å; T508-S511 VanDerWaalsContact CG2-OG 3.25Å; T508-S511 WeakPolarHBondContact CG2-OG 3.42Å; T508-S511 PolarHBondContact N-O 2.93Å; T508-S511 WeakPolarHBondContact OG1-CA 3.03Å; T508-S511 PolarHBondContact OG1-N 2.68Å; T508-S511 PolarHBondContact OG1-O 3.35Å; T508-S511 PolarHBondContact OG1-OG 3.22Å; T508-K529 VanDerWaalsContact O-CE 3.22Å; T508-K529 WeakPolarHBondContact O-CE 3.39Å; T508-K529 PolarHBondContact O-NZ 2.8Å
509E78.9Confident82.3Confident51 Ų5157.5 Ų57.524%0.23829%0.292CS..SBendtrans-54.4-35.5170-75.1-162.9132.500112.2F9 K529 C535 C542F9-E509 HydrophobicContact CB-CG 3.98Å; E509-K529 VanDerWaalsContact O-CD 3.3Å; E509-K529 WeakPolarHBondContact O-CD 3.32Å; E509-C535 HydrophobicContact CB-CB 4.3Å; E509-C535 WeakPolarHBondContact OE2-CB 3.3Å; E509-C542 PolarHBondContact O-SG 3.27Å; E509-C542 VanDerWaalsContact O-SG 3.41Å
510C83.8Confident82.2Confident0 Ų055.4 Ų55.40%028%0.278CS..SBendtrans-130.6-0.7-167.6-64.50000116.2T508 K529 C542 G545T508-C510 PolarHBondContact O-N 2.9Å; T508-C510 PolarHBondContact OG1-N 2.72Å; C510-K529 WeakPolarHBondContact O-CB 3.22Å; C510-K529 PolarHBondContact O-N 2.86Å; C510-C542 WeakPolarHBondContact CA-SG 3.31Å; C510-C542 HydrophobicContact CB-CB 3.55Å; C510-C542 WeakPolarHBondContact CB-SG 3.35Å; C510-C542 WeakPolarHBondContact SG-CA 3.19Å; C510-C542 WeakPolarHBondContact SG-CB 3.24Å; C510-C542 CovalentContact SG-SG 2.03Å; C510-C542 PolarHBondContact SG-SG 2.99Å; C510-G545 WeakPolarHBondContact CB-O 3.43Å; C510-G545 WeakPolarHBondContact O-CA 3.12Å
511S80.9Confident82Confident16 Ų1650.9 Ų50.911%0.11226%0.255CS..BIsolated β-bridgetrans-133.6160.7175.367.60000111.6T508T508-S511 VanDerWaalsContact CG2-OG 3.25Å; T508-S511 WeakPolarHBondContact CG2-OG 3.42Å; T508-S511 PolarHBondContact N-O 2.93Å; T508-S511 WeakPolarHBondContact OG1-CA 3.03Å; T508-S511 PolarHBondContact OG1-N 2.68Å; T508-S511 PolarHBondContact OG1-O 3.35Å; T508-S511 PolarHBondContact OG1-OG 3.22Å
512R84Confident81.7Confident110 Ų11046.8 Ų46.842%0.41524%0.24SC..  trans-98.8168.1179.6-53.7-178.3-167.2-166.2-1.7111S526 N527 P528 K529 N530R512-S526 WeakPolarHBondContact O-CB 3.2Å; R512-S526 PolarHBondContact O-OG 2.99Å; R512-N527 WeakPolarHBondContact CB-O 3.3Å; R512-N527 WeakPolarHBondContact CG-O 3.32Å; R512-N527 PolarHBondContact N-O 3.19Å; R512-P528 PolarHBondContact NE-O 3.46Å; R512-K529 HydrophobicContact CG-CG 4.02Å; R512-N530 PolarHBondContact NH2-OD1 2.77Å
513E80.4Confident81.3Confident86 Ų8643.9 Ų43.940%0.40222%0.223SC..  trans-55.5156.9166.563-77.7-178.900113.2R505 F515R505-E513 WeakPolarHBondContact O-CA 3.27Å; E513-F515 HydrophobicContact CG-CE2 4.04Å; E513-F515 HydrophobicContact CG-CZ 4.29Å
514Q84.8Confident81.5Confident31 Ų3141.1 Ų41.115%0.14521%0.212CC..EExtended strand (participates in β ladder)trans-148.2152.4178.6-174.456.2-61.800112.4Q503 C504 R505 P524 P525Q503-Q514 WeakPolarHBondContact CA-O 3.35Å; C504-Q514 PolarHBondContact N-O 3.48Å; R505-Q514 HydrophobicContact CB-CB 4.01Å; R505-Q514 HydrophobicContact CG-CB 4.29Å; R505-Q514 PolarHBondContact N-O 3.48Å; R505-Q514 VanDerWaalsContact N-O 3.11Å; R505-Q514 PolarHBondContact O-N 3.37Å; Q514-P524 HydrophobicContact CG-CB 4.44Å; Q514-P524 HydrophobicContact CG-CG 3.84Å; Q514-P524 WeakPolarHBondContact CG-O 3.13Å; Q514-P525 PolarHBondContact NE2-O 2.99Å
515F88.3Confident81.5Confident70 Ų7044.4 Ų44.431%0.30723%0.233SC..EExtended strand (participates in β ladder)trans-125.8159.8-171.7-55.9-91.7000112H501 V502 Q503 C504 E513 P524H501-F515 VanDerWaalsContact O-CD1 3.29Å; H501-F515 WeakPolarHBondContact O-CD1 3.32Å; V502-F515 VanDerWaalsContact O-CA 3.31Å; V502-F515 WeakPolarHBondContact O-CA 3.1Å; Q503-F515 HydrophobicContact CB-CD1 3.88Å; Q503-F515 HydrophobicContact CB-CE1 3.69Å; Q503-F515 HydrophobicContact CB-CZ 4.5Å; Q503-F515 HydrophobicContact CG-CD1 4.43Å; Q503-F515 HydrophobicContact CG-CE1 4.12Å; Q503-F515 HydrophobicContact CG-CZ 4.49Å; C504-F515 VanDerWaalsContact SG-CA 3.55Å; E513-F515 HydrophobicContact CG-CE2 4.04Å; E513-F515 HydrophobicContact CG-CZ 4.29Å; F515-P524 WeakPolarHBondContact O-CD 3.26Å; F515-P524 VanDerWaalsContact O-CG 3.29Å; F515-P524 WeakPolarHBondContact O-CG 3.26Å
516C88.2Confident82.1Confident2 Ų244 Ų441%0.01423%0.234CC..  trans-67.6141.9179.6-66.60000113C487 V496 V502 C504C487-C516 WeakPolarHBondContact CA-SG 3.37Å; C487-C516 HydrophobicContact CB-CB 3.63Å; C487-C516 WeakPolarHBondContact CB-SG 3.47Å; C487-C516 WeakPolarHBondContact SG-CA 3.27Å; C487-C516 WeakPolarHBondContact SG-CB 3.36Å; C487-C516 CovalentContact SG-SG 2.04Å; C487-C516 PolarHBondContact SG-SG 3.13Å; V496-C516 HydrophobicContact CB-CB 4.1Å; V496-C516 HydrophobicContact CG1-CB 4.03Å; V502-C516 PolarHBondContact O-N 3.05Å; V502-C516 VanDerWaalsContact O-N 3.11Å; C504-C516 PolarHBondContact SG-N 2.96Å; C504-C516 VanDerWaalsContact SG-SG 3.66Å
517D90.6Very high82.8Confident38 Ų3847.6 Ų47.620%0.20325%0.253CS..  trans-95.2-10.6-171.268-4.4000115.2Q519 H520 P524D517-Q519 VanDerWaalsContact C-N 3.32Å; D517-Q519 PolarHBondContact OD1-N 3.5Å; D517-H520 PolarHBondContact OD1-N 3.28Å; D517-H520 IonicContact OD1-ND1 3.68Å; D517-H520 IonicContact OD2-CE1 2.6Å; D517-H520 IonicContact OD2-CG 3.36Å; D517-H520 IonicContact OD2-ND1 3.61Å; D517-H520 PolarHBondContact OD2-ND1 3.36Å; D517-P524 HydrophobicContact CB-CG 4.29Å
518G92.2Very high83.3Confident30 Ų3046.7 Ų46.731%0.30925%0.248SC..SBendtrans78.36.9-173.300000115.6V496V496-G518 WeakPolarHBondContact O-CA 3.23Å; V496-G518 PolarHBondContact O-N 2.94Å
519Q91.3Very high84.2Confident133 Ų13349.4 Ų49.462%0.62126%0.259SS*.SBendtrans-124.7-26.1-172.9-59.5-176.533.100113.7F495 D517F495-Q519 WeakPolarHBondContact CD2-O 3.36Å; F495-Q519 WeakPolarHBondContact CE2-O 3.26Å; F495-Q519 WeakPolarHBondContact CZ-O 3.32Å; D517-Q519 VanDerWaalsContact C-N 3.32Å; D517-Q519 PolarHBondContact OD1-N 3.5Å
520H88.5Confident84.8Confident91 Ų9152.1 Ų52.142%0.42128%0.276SS..  trans-131.6156.9-177.2-52.191.6000112.5C487 F495 D517 S522C487-H520 VanDerWaalsContact CB-O 3.23Å; C487-H520 WeakPolarHBondContact CB-O 3.42Å; F495-H520 WeakPolarHBondContact CD1-O 3.38Å; F495-H520 VanDerWaalsContact CE1-C 3.47Å; D517-H520 PolarHBondContact OD1-N 3.28Å; D517-H520 IonicContact OD1-ND1 3.68Å; D517-H520 IonicContact OD2-CE1 2.6Å; D517-H520 IonicContact OD2-CG 3.36Å; D517-H520 IonicContact OD2-ND1 3.61Å; D517-H520 PolarHBondContact OD2-ND1 3.36Å; H520-S522 CarbonylContact C-O 3.46Å; H520-S522 VanDerWaalsContact CB-OG 3.25Å; H520-S522 WeakPolarHBondContact CB-OG 3.27Å
521A84.7Confident85.1Confident7 Ų756.9 Ų56.96%0.05830%0.301CS..SBendtrans-78-34.217200000111C480 E484 G485 V486 C487 C488 F495C480-A521 HydrophobicContact CB-CB 3.99Å; E484-A521 HydrophobicContact CB-CB 3.78Å; G485-A521 CarbonylContact C-O 3.37Å; G485-A521 WeakPolarHBondContact CA-O 3.33Å; V486-A521 PolarHBondContact N-O 3.04Å; C487-A521 WeakPolarHBondContact CB-O 3.45Å; C487-A521 PolarHBondContact N-O 2.79Å; C488-A521 HydrophobicContact CB-CB 4.03Å; F495-A521 HydrophobicContact CD1-CB 4.33Å; F495-A521 VanDerWaalsContact CD1-N 3.34Å; F495-A521 HydrophobicContact CE1-CB 4.07Å; F495-A521 VanDerWaalsContact CE1-N 3.26Å
522S80.2Confident85.4Confident40 Ų4057.5 Ų57.528%0.2831%0.31SS..SBendtrans-55.6148.8161.745.30000110.7H520H520-S522 CarbonylContact C-O 3.46Å; H520-S522 VanDerWaalsContact CB-OG 3.25Å; H520-S522 WeakPolarHBondContact CB-OG 3.27Å
523C75.7Confident85.6Confident3 Ų354.8 Ų54.82%0.0231%0.305CS..PPolyproline II helixtrans-84.2146.2162.3178.70000107.6G52 V486 C504 R505G52-C523 CarbonylContact O-C 3.55Å; G52-C523 WeakPolarHBondContact O-CA 3.14Å; G52-C523 WeakPolarHBondContact O-CB 3.22Å; G52-C523 PolarHBondContact O-N 3.25Å; V486-C523 HydrophobicContact CG2-CB 4.09Å; C504-C523 HydrophobicContact CB-CB 3.43Å; C504-C523 VanDerWaalsContact CB-CB 3.43Å; C504-C523 WeakPolarHBondContact CB-SG 2.97Å; C504-C523 WeakPolarHBondContact SG-CB 3.45Å; C504-C523 CovalentContact SG-SG 2.02Å; C504-C523 PolarHBondContact SG-SG 2.63Å; R505-C523 PolarHBondContact NH2-O 2.94Å
524P84.1Confident86Confident29 Ų2953.5 Ų53.519%0.18830%0.301CS..PPolyproline II helixtrans-59.2160.217321.6-32000111.9R505 Q514 F515 D517R505-P524 VanDerWaalsContact CZ-O 3.32Å; R505-P524 PolarHBondContact NE-O 3.5Å; R505-P524 PolarHBondContact NH2-O 2.72Å; Q514-P524 HydrophobicContact CG-CB 4.44Å; Q514-P524 HydrophobicContact CG-CG 3.84Å; Q514-P524 WeakPolarHBondContact CG-O 3.13Å; F515-P524 WeakPolarHBondContact O-CD 3.26Å; F515-P524 VanDerWaalsContact O-CG 3.29Å; F515-P524 WeakPolarHBondContact O-CG 3.26Å; D517-P524 HydrophobicContact CB-CG 4.29Å
525P75Confident85.9Confident78 Ų7852.1 Ų52.151%0.50630%0.295SS..PPolyproline II helixtrans-54.4145.7170.7-26.836.1000112.8Q514Q514-P525 PolarHBondContact NE2-O 2.99Å
526S79.3Confident85.2Confident15 Ų1553 Ų5311%0.10530%0.3CS..PPolyproline II helixtrans-70.9137.6175.7-89.60000111.4R505 R512R505-S526 WeakPolarHBondContact CB-OG 3.35Å; R505-S526 VanDerWaalsContact CD-OG 3.32Å; R505-S526 WeakPolarHBondContact CD-OG 3.4Å; R512-S526 WeakPolarHBondContact O-CB 3.2Å; R512-S526 PolarHBondContact O-OG 2.99Å
527N85.7Confident84.6Confident96 Ų9658.5 Ų58.551%0.51333%0.33SS..PPolyproline II helixtrans-61.6131.6169.4-74.5-52.2000110.2R512R512-N527 WeakPolarHBondContact CB-O 3.3Å; R512-N527 WeakPolarHBondContact CG-O 3.32Å; R512-N527 PolarHBondContact N-O 3.19Å
528P84.3Confident84.1Confident50 Ų5059.8 Ų59.833%0.32534%0.336SS..BIsolated β-bridgetrans-66.2153.2178.326.5-34.1000111.9R512R512-P528 PolarHBondContact NE-O 3.46Å
529K87.9Confident83.4Confident61 Ų6160.3 Ų60.327%0.26533%0.333SS..PPolyproline II helixtrans-72.5163.2161.4-75.8177.8167.9-177.90109.1T508 E509 C510 R512 D531T508-K529 VanDerWaalsContact O-CE 3.22Å; T508-K529 WeakPolarHBondContact O-CE 3.39Å; T508-K529 PolarHBondContact O-NZ 2.8Å; E509-K529 VanDerWaalsContact O-CD 3.3Å; E509-K529 WeakPolarHBondContact O-CD 3.32Å; C510-K529 WeakPolarHBondContact O-CB 3.22Å; C510-K529 PolarHBondContact O-N 2.86Å; R512-K529 HydrophobicContact CG-CG 4.02Å; K529-D531 PolarHBondContact O-N 3.32Å
530N91.9Very high83.1Confident109 Ų10955.7 Ų55.758%0.58331%0.311SS*.PPolyproline II helixtrans-58.8129.2-178.3-56.23.9000109.9R512 T533R512-N530 PolarHBondContact NH2-OD1 2.77Å; N530-T533 WeakPolarHBondContact O-CB 3.32Å; N530-T533 PolarHBondContact O-N 3.02Å; N530-T533 PolarHBondContact O-OG1 3.22Å
531D89.2Confident83Confident100 Ų10051.4 Ų51.454%0.53529%0.291SS..THydrogen-bonded Turntrans-54.5144.6175.3-71.1-13.5000111.1K529 T533 C542 N543 N544K529-D531 PolarHBondContact O-N 3.32Å; D531-T533 VanDerWaalsContact C-N 3.34Å; D531-C542 WeakPolarHBondContact CA-O 3.31Å; D531-N543 VanDerWaalsContact OD1-CA 3.28Å; D531-N543 WeakPolarHBondContact OD1-CA 3.24Å; D531-N544 PolarHBondContact OD1-N 3.26Å
532G87.5Confident83.1Confident28 Ų2851 Ų5129%0.28929%0.289SS..THydrogen-bonded Turntrans87.4-7.2-174.400000114.9L534 C542G532-L534 PolarHBondContact O-N 2.82Å; G532-C542 PolarHBondContact N-O 3.29Å
533T88.7Confident83.2Confident53 Ų5350.9 Ų50.933%0.32529%0.285SS..  trans-56.5128.3170.4-61.20000110.1N530 D531 V541 C542N530-T533 WeakPolarHBondContact O-CB 3.32Å; N530-T533 PolarHBondContact O-N 3.02Å; N530-T533 PolarHBondContact O-OG1 3.22Å; D531-T533 VanDerWaalsContact C-N 3.34Å; T533-V541 CarbonylContact O-C 3.5Å; T533-V541 VanDerWaalsContact O-CA 3.22Å; T533-V541 WeakPolarHBondContact O-CA 3.43Å; T533-C542 PolarHBondContact O-N 2.04Å; T533-C542 PolarHBondContact O-SG 2.89Å
534L87Confident83.5Confident59 Ų5955.2 Ų55.231%0.30931%0.308SS..EExtended strand (participates in β ladder)trans-66.7141.3-178.5-69.9163.7000112G532 N538 V541 V551 I554G532-L534 PolarHBondContact O-N 2.82Å; L534-N538 HydrophobicContact CD2-CB 4.33Å; L534-V541 HydrophobicContact CD2-CG1 4.15Å; L534-V551 HydrophobicContact CD2-CG2 3.95Å; L534-I554 HydrophobicContact CD2-CD1 3.55Å; L534-I554 HydrophobicContact CG-CD1 4.14Å
535C83.4Confident83.1Confident3 Ų354.1 Ų54.12%0.0230%0.302CS..EExtended strand (participates in β ladder)trans-148.1169.917865.80000111.2E509 N537 N538 K540 V541 C547E509-C535 HydrophobicContact CB-CB 4.3Å; E509-C535 WeakPolarHBondContact OE2-CB 3.3Å; C535-N537 PolarHBondContact O-N 3.1Å; C535-N538 PolarHBondContact O-N 2.83Å; C535-K540 PolarHBondContact N-O 2.03Å; C535-K540 PolarHBondContact O-N 3.09Å; C535-K540 VanDerWaalsContact O-O 3.13Å; C535-K540 VanDerWaalsContact SG-C 3.55Å; C535-V541 VanDerWaalsContact SG-C 3.55Å; C535-C547 HydrophobicContact CB-CB 3.89Å; C535-C547 WeakPolarHBondContact CB-SG 3.32Å; C535-C547 WeakPolarHBondContact SG-CA 3.45Å; C535-C547 WeakPolarHBondContact SG-CB 3.35Å; C535-C547 CovalentContact SG-SG 2.03Å; C535-C547 PolarHBondContact SG-SG 3.33Å
536Q74.8Confident82.8Confident87 Ų8751.5 Ų51.541%0.40728%0.284SS..THydrogen-bonded Turntrans52.156.4178.5-173.960.6-94.400112.9N538 T539 K540Q536-N538 VanDerWaalsContact C-N 3.34Å; Q536-N538 PolarHBondContact O-N 3.02Å; Q536-T539 PolarHBondContact O-N 3.41Å; Q536-T539 PolarHBondContact O-OG1 3.23Å; Q536-K540 HydrophobicContact CB-CB 4.24Å
537N75.5Confident82.7Confident119 Ų11952.1 Ų52.164%0.63629%0.288SS*.THydrogen-bonded Turntrans52.945.2-178.8-64.7-17.6000113.9C535 T539C535-N537 PolarHBondContact O-N 3.1Å; N537-T539 PolarHBondContact O-N 2.92Å
538N78.4Confident82.3Confident65 Ų6549.3 Ų49.335%0.34828%0.276SS..THydrogen-bonded Turntrans62.914.4177.6-52.1-20.1000115.5L534 C535 Q536 H597L534-N538 HydrophobicContact CD2-CB 4.33Å; C535-N538 PolarHBondContact O-N 2.83Å; Q536-N538 VanDerWaalsContact C-N 3.34Å; Q536-N538 PolarHBondContact O-N 3.02Å; N538-H597 HydrophobicContact CB-CB 4.31Å
539T78.5Confident82.2Confident40 Ų4050.7 Ų50.725%0.24528%0.277CS..THydrogen-bonded Turntrans-88.3-18.5173.563.50000113Q536 N537 V551 I604Q536-T539 PolarHBondContact O-N 3.41Å; Q536-T539 PolarHBondContact O-OG1 3.23Å; N537-T539 PolarHBondContact O-N 2.92Å; T539-V551 PolarHBondContact O-N 3.32Å; T539-V551 VanDerWaalsContact O-N 3.16Å; T539-I604 HydrophobicContact CG2-CG2 4Å
540K84.1Confident82.1Confident36 Ų3648.1 Ų48.116%0.15727%0.267CS..EExtended strand (participates in β ladder)trans-134170.8-176.3-72.2-159.7170.9-151.50112.2D385 C535 Q536 C547 S548 K549D385-K540 IonicContact OD2-NZ 3.34Å; D385-K540 PolarHBondContact OD2-NZ 3.13Å; C535-K540 PolarHBondContact N-O 2.03Å; C535-K540 PolarHBondContact O-N 3.09Å; C535-K540 VanDerWaalsContact O-O 3.13Å; C535-K540 VanDerWaalsContact SG-C 3.55Å; Q536-K540 HydrophobicContact CB-CB 4.24Å; K540-C547 VanDerWaalsContact CD-O 3.3Å; K540-C547 WeakPolarHBondContact CD-O 3.36Å; K540-S548 PolarHBondContact NZ-O 2.84Å; K540-K549 CarbonylContact C-O 3.39Å; K540-K549 WeakPolarHBondContact CA-O 3.41Å; K540-K549 WeakPolarHBondContact CB-O 3.45Å; K540-K549 WeakPolarHBondContact CG-O 3.43Å
541V87.7Confident82Confident1 Ų143 Ų431%0.00624%0.239CC..EExtended strand (participates in β ladder)trans-135.7153.6175.6-58.20000112.5T533 L534 C535 K549 I554T533-V541 CarbonylContact O-C 3.5Å; T533-V541 VanDerWaalsContact O-CA 3.22Å; T533-V541 WeakPolarHBondContact O-CA 3.43Å; L534-V541 HydrophobicContact CD2-CG1 4.15Å; C535-V541 VanDerWaalsContact SG-C 3.55Å; V541-K549 HydrophobicContact CG2-CB 3.62Å; V541-K549 PolarHBondContact N-O 3.11Å; V541-K549 PolarHBondContact O-N 2.88Å; V541-I554 HydrophobicContact CG1-CD1 3.48Å; V541-I554 VanDerWaalsContact CG1-CD1 3.48Å; V541-I554 HydrophobicContact CG1-CG1 3.82Å
542C85.5Confident82.1Confident0 Ų038.2 Ų38.20%021%0.214CC..EExtended strand (participates in β ladder)trans-65.6139.8172.9-570000111.6E509 C510 D531 G532 T533 T546E509-C542 PolarHBondContact O-SG 3.27Å; E509-C542 VanDerWaalsContact O-SG 3.41Å; C510-C542 WeakPolarHBondContact CA-SG 3.31Å; C510-C542 HydrophobicContact CB-CB 3.55Å; C510-C542 WeakPolarHBondContact CB-SG 3.35Å; C510-C542 WeakPolarHBondContact SG-CA 3.19Å; C510-C542 WeakPolarHBondContact SG-CB 3.24Å; C510-C542 CovalentContact SG-SG 2.03Å; C510-C542 PolarHBondContact SG-SG 2.99Å; D531-C542 WeakPolarHBondContact CA-O 3.31Å; G532-C542 PolarHBondContact N-O 3.29Å; T533-C542 PolarHBondContact O-N 2.04Å; T533-C542 PolarHBondContact O-SG 2.89Å; C542-T546 CarbonylContact C-O 3.46Å; C542-T546 VanDerWaalsContact CA-O 3.25Å; C542-T546 WeakPolarHBondContact CA-O 2.97Å
543N83.5Confident82.3Confident37 Ų3738.8 Ų38.820%0.19821%0.213CC..EExtended strand (participates in β ladder)trans-149.5112.9175.8173.285.5000109.3D531 G545 T546 K549D531-N543 VanDerWaalsContact OD1-CA 3.28Å; D531-N543 WeakPolarHBondContact OD1-CA 3.24Å; N543-G545 VanDerWaalsContact C-N 3.26Å; N543-G545 PolarHBondContact O-N 2.96Å; N543-T546 PolarHBondContact N-O 2.6Å; N543-T546 WeakPolarHBondContact O-CB 3.21Å; N543-T546 PolarHBondContact O-N 3.13Å; N543-T546 PolarHBondContact O-OG1 3.26Å; N543-K549 HydrophobicContact CB-CB 4.48Å; N543-K549 HydrophobicContact CB-CD 3.82Å; N543-K549 HydrophobicContact CB-CG 3.94Å; N543-K549 VanDerWaalsContact CG-CE 3.49Å; N543-K549 WeakPolarHBondContact OD1-CE 3.45Å; N543-K549 PolarHBondContact OD1-NZ 3.24Å
544N82.1Confident82.2Confident94 Ų9439.6 Ų39.650%0.50322%0.215SC..THydrogen-bonded Turntrans5042.7-178.6-163.968.9000113.5D531D531-N544 PolarHBondContact OD1-N 3.26Å
545G75Confident82.3Confident6 Ų638.4 Ų38.46%0.06221%0.208CC..THydrogen-bonded Turntrans95.3-21.5-177.400000114.8C510 N543C510-G545 WeakPolarHBondContact CB-O 3.43Å; C510-G545 WeakPolarHBondContact O-CA 3.12Å; N543-G545 VanDerWaalsContact C-N 3.26Å; N543-G545 PolarHBondContact O-N 2.96Å
546T69.7Low82.5Confident22 Ų2244.5 Ų44.514%0.13524%0.241CC..EExtended strand (participates in β ladder)trans-98.6136.2-170.9-40.90000114.4D77 C542 N543 S548D77-T546 WeakPolarHBondContact OD1-CA 3.14Å; D77-T546 WeakPolarHBondContact OD1-CB 3.48Å; D77-T546 WeakPolarHBondContact OD1-CG2 3.05Å; D77-T546 PolarHBondContact OD1-OG1 2.84Å; C542-T546 CarbonylContact C-O 3.46Å; C542-T546 VanDerWaalsContact CA-O 3.25Å; C542-T546 WeakPolarHBondContact CA-O 2.97Å; N543-T546 PolarHBondContact N-O 2.6Å; N543-T546 WeakPolarHBondContact O-CB 3.21Å; N543-T546 PolarHBondContact O-N 3.13Å; N543-T546 PolarHBondContact O-OG1 3.26Å; T546-S548 PolarHBondContact O-N 3.34Å
547C76.9Confident83.3Confident28 Ų2841.4 Ų41.419%0.18923%0.227CC..EExtended strand (participates in β ladder)trans-80.159.5166.4-175.10000112C535 K540C535-C547 HydrophobicContact CB-CB 3.89Å; C535-C547 WeakPolarHBondContact CB-SG 3.32Å; C535-C547 WeakPolarHBondContact SG-CA 3.45Å; C535-C547 WeakPolarHBondContact SG-CB 3.35Å; C535-C547 CovalentContact SG-SG 2.03Å; C535-C547 PolarHBondContact SG-SG 3.33Å; K540-C547 VanDerWaalsContact CD-O 3.3Å; K540-C547 WeakPolarHBondContact CD-O 3.36Å
548S76.6Confident83.9Confident37 Ų3738.2 Ų38.226%0.25921%0.208SC..EExtended strand (participates in β ladder)trans-101.7-47.9-171.849.30000114.1K540 T546K540-S548 PolarHBondContact NZ-O 2.84Å; T546-S548 PolarHBondContact O-N 3.34Å
549K81.8Confident84.5Confident79 Ų7937.3 Ų37.334%0.34320%0.202SC..EExtended strand (participates in β ladder)trans-71.1152.1-171.5-77.2-173.9178.3164.10112.5K540 V541 N543K540-K549 CarbonylContact C-O 3.39Å; K540-K549 WeakPolarHBondContact CA-O 3.41Å; K540-K549 WeakPolarHBondContact CB-O 3.45Å; K540-K549 WeakPolarHBondContact CG-O 3.43Å; V541-K549 HydrophobicContact CG2-CB 3.62Å; V541-K549 PolarHBondContact N-O 3.11Å; V541-K549 PolarHBondContact O-N 2.88Å; N543-K549 HydrophobicContact CB-CB 4.48Å; N543-K549 HydrophobicContact CB-CD 3.82Å; N543-K549 HydrophobicContact CB-CG 3.94Å; N543-K549 VanDerWaalsContact CG-CE 3.49Å; N543-K549 WeakPolarHBondContact OD1-CE 3.45Å; N543-K549 PolarHBondContact OD1-NZ 3.24Å
550S87Confident85.1Confident8 Ų835.8 Ų35.86%0.05619%0.193CC..EExtended strand (participates in β ladder)trans-72.5153.3173.3174.50000111.6C552 S553S550-C552 PolarHBondContact O-N 3.22Å; S550-C552 PolarHBondContact OG-N 3.35Å; S550-C552 PolarHBondContact OG-SG 2.84Å; S550-S553 WeakPolarHBondContact O-CB 3.49Å; S550-S553 PolarHBondContact O-N 2.87Å
551V90.1Very high85.4Confident0 Ų035.2 Ų35.20%019%0.19CC..G310 helixtrans-52.4-25.4171.272.20000113.4L534 T539 S553 I554 L573 L594 I604L534-V551 HydrophobicContact CD2-CG2 3.95Å; T539-V551 PolarHBondContact O-N 3.32Å; T539-V551 VanDerWaalsContact O-N 3.16Å; V551-S553 PolarHBondContact O-N 3.26Å; V551-I554 HydrophobicContact CG2-CD1 4.14Å; V551-I554 PolarHBondContact O-N 2.66Å; V551-I554 VanDerWaalsContact O-N 3.16Å; V551-L573 HydrophobicContact CG1-CD1 4.12Å; V551-L573 HydrophobicContact CG1-CD2 3.93Å; V551-L594 HydrophobicContact CG1-CD2 4.45Å; V551-L594 HydrophobicContact CG2-CD2 3.96Å; V551-I604 HydrophobicContact CG1-CD1 3.82Å
552C91.3Very high85.6Confident0 Ų036.3 Ų36.30%020%0.196CC..G310 helixtrans-52.2-27.7171-610000113.7S550 I554 I555 M557 A574 C575S550-C552 PolarHBondContact O-N 3.22Å; S550-C552 PolarHBondContact OG-N 3.35Å; S550-C552 PolarHBondContact OG-SG 2.84Å; C552-I554 VanDerWaalsContact C-N 3.31Å; C552-I554 PolarHBondContact O-N 2.82Å; C552-I555 WeakPolarHBondContact O-CG1 3.44Å; C552-I555 PolarHBondContact O-N 2.91Å; C552-M557 CarbonylContact C-O 3.18Å; C552-M557 HydrophobicContact CB-CB 4.22Å; C552-M557 CarbonylContact O-C 3.45Å; C552-M557 WeakPolarHBondContact O-CA 3.26Å; C552-M557 PolarHBondContact O-N 3.06Å; C552-A574 PolarHBondContact SG-O 2.95Å; C552-C575 VanDerWaalsContact CA-SG 3.57Å; C552-C575 HydrophobicContact CB-CB 3.7Å; C552-C575 WeakPolarHBondContact CB-SG 3.5Å; C552-C575 VanDerWaalsContact SG-CA 3.54Å; C552-C575 WeakPolarHBondContact SG-CB 3.39Å; C552-C575 CovalentContact SG-SG 2.03Å; C552-C575 PolarHBondContact SG-SG 3.09Å
553S89.9Confident85.6Confident40 Ų4040.1 Ų40.128%0.2822%0.216SC..G310 helixtrans-71.1-19.4-178-65.40000114.4S550 V551 I555 N556 M557S550-S553 WeakPolarHBondContact O-CB 3.49Å; S550-S553 PolarHBondContact O-N 2.87Å; V551-S553 PolarHBondContact O-N 3.26Å; S553-I555 PolarHBondContact O-N 3.09Å; S553-N556 PolarHBondContact O-N 2.85Å; S553-M557 WeakPolarHBondContact CA-O 3.16Å; S553-M557 PolarHBondContact N-O 3.21Å
554I88Confident85.7Confident70 Ų7046.5 Ų46.536%0.35925%0.245SC..G310 helixtrans-62.1-34.9172.8-77158.7000111.3L534 V541 V551 C552L534-I554 HydrophobicContact CD2-CD1 3.55Å; L534-I554 HydrophobicContact CG-CD1 4.14Å; V541-I554 HydrophobicContact CG1-CD1 3.48Å; V541-I554 VanDerWaalsContact CG1-CD1 3.48Å; V541-I554 HydrophobicContact CG1-CG1 3.82Å; V551-I554 HydrophobicContact CG2-CD1 4.14Å; V551-I554 PolarHBondContact O-N 2.66Å; V551-I554 VanDerWaalsContact O-N 3.16Å; C552-I554 VanDerWaalsContact C-N 3.31Å; C552-I554 PolarHBondContact O-N 2.82Å
555I88.8Confident85.7Confident34 Ų3445.1 Ų45.117%0.17425%0.253CS..G310 helixtrans-9921.6-177.159.7174.2000112.4C552 S553 M557 I591 D593 L594C552-I555 WeakPolarHBondContact O-CG1 3.44Å; C552-I555 PolarHBondContact O-N 2.91Å; S553-I555 PolarHBondContact O-N 3.09Å; I555-M557 HydrophobicContact CD1-CB 4.27Å; I555-M557 HydrophobicContact CD1-CG 4.09Å; I555-M557 HydrophobicContact CD1-SD 3.49Å; I555-M557 WeakPolarHBondContact CD1-SD 3.23Å; I555-M557 HydrophobicContact CG1-CB 3.96Å; I555-M557 HydrophobicContact CG1-CG 3.93Å; I555-M557 HydrophobicContact CG1-SD 4Å; I555-M557 PolarHBondContact O-N 2.92Å; I555-M557 VanDerWaalsContact O-N 3.16Å; I555-I591 HydrophobicContact CD1-CD1 4.24Å; I555-I591 HydrophobicContact CD1-CG2 3.58Å; I555-D593 HydrophobicContact CG2-CB 3.64Å; I555-L594 HydrophobicContact CD1-CD1 4.01Å; I555-L594 HydrophobicContact CD1-CD2 4.26Å; I555-L594 HydrophobicContact CD1-CG 3.99Å; I555-L594 HydrophobicContact CG2-CD2 4.38Å
556N87.9Confident86.3Confident131 Ų13146.9 Ų46.970%0.70126%0.264SS*.THydrogen-bonded Turntrans55.227.2-175.3-69.1-60.3000114.6S553S553-N556 PolarHBondContact O-N 2.85Å
557M91.1Very high87.2Confident23 Ų2348.7 Ų48.711%0.11328%0.276CS..EExtended strand (participates in β ladder)trans-106.7165.9173.7-64-179.977.500110.6C552 S553 I555 C575 K576 K577 I586 I591C552-M557 CarbonylContact C-O 3.18Å; C552-M557 HydrophobicContact CB-CB 4.22Å; C552-M557 CarbonylContact O-C 3.45Å; C552-M557 WeakPolarHBondContact O-CA 3.26Å; C552-M557 PolarHBondContact O-N 3.06Å; S553-M557 WeakPolarHBondContact CA-O 3.16Å; S553-M557 PolarHBondContact N-O 3.21Å; I555-M557 HydrophobicContact CD1-CB 4.27Å; I555-M557 HydrophobicContact CD1-CG 4.09Å; I555-M557 HydrophobicContact CD1-SD 3.49Å; I555-M557 WeakPolarHBondContact CD1-SD 3.23Å; I555-M557 HydrophobicContact CG1-CB 3.96Å; I555-M557 HydrophobicContact CG1-CG 3.93Å; I555-M557 HydrophobicContact CG1-SD 4Å; I555-M557 PolarHBondContact O-N 2.92Å; I555-M557 VanDerWaalsContact O-N 3.16Å; M557-C575 HydrophobicContact CB-CB 3.86Å; M557-C575 VanDerWaalsContact CE-C 3.49Å; M557-C575 HydrophobicContact CE-CB 3.74Å; M557-C575 WeakPolarHBondContact CE-O 3.36Å; M557-C575 HydrophobicContact SD-CB 4.06Å; M557-K576 CarbonylContact C-O 3.6Å; M557-K576 WeakPolarHBondContact CA-O 3.41Å; M557-K576 VanDerWaalsContact CB-O 3.24Å; M557-K576 WeakPolarHBondContact CB-O 3.28Å; M557-K577 HydrophobicContact CE-CG 4.43Å; M557-I586 HydrophobicContact CE-CD1 4.27Å; M557-I591 HydrophobicContact CE-CD1 4.49Å; M557-I591 HydrophobicContact SD-CD1 4.4Å
558E89.2Confident87.9Confident51 Ų5150.6 Ų50.624%0.23828%0.282CS..EExtended strand (participates in β ladder)trans-116.1154.4173.263.3-175.9-169.400110.7C575 K576E558-C575 CarbonylContact O-C 3.5Å; E558-C575 VanDerWaalsContact O-CA 3.23Å; E558-C575 WeakPolarHBondContact O-CA 3.35Å; E558-K576 HydrophobicContact CG-CG 3.69Å; E558-K576 PolarHBondContact N-O 3.3Å; E558-K576 PolarHBondContact O-N 2.84Å; E558-K576 VanDerWaalsContact OE1-CE 3.27Å; E558-K576 WeakPolarHBondContact OE1-CE 3.14Å; E558-K576 IonicContact OE1-NZ 3.95Å; E558-K576 PolarHBondContact OE1-NZ 2.78Å
559E89.5Confident88.5Confident46 Ų4651.5 Ų51.522%0.21528%0.284CS..EExtended strand (participates in β ladder)trans-63.9142.6176.4-171.4173-162.200110.7K386K386-E559 IonicContact NZ-OE2 3.68Å
560C91.6Very high89Confident9 Ų948.8 Ų48.86%0.06127%0.273CS..EExtended strand (participates in β ladder)trans-145.8159.6174.959.70000111.1A574 K576 C585C560-A574 PolarHBondContact N-O 3.05Å; C560-A574 VanDerWaalsContact SG-C 3.59Å; C560-K576 HydrophobicContact CB-CB 4.24Å; C560-K576 HydrophobicContact CB-CD 3.68Å; C560-K576 HydrophobicContact CB-CG 3.85Å; C560-K576 PolarHBondContact SG-N 3.18Å; C560-C585 HydrophobicContact CB-CB 3.94Å; C560-C585 WeakPolarHBondContact CB-SG 3.43Å; C560-C585 WeakPolarHBondContact SG-CA 3.48Å; C560-C585 WeakPolarHBondContact SG-CB 3.48Å; C560-C585 CovalentContact SG-SG 2.03Å; C560-C585 PolarHBondContact SG-SG 2.69Å
561F90.8Very high89.2Confident23 Ų2348.4 Ų48.410%0.10127%0.27CS..  trans-95.6137.1174-64.9-78000111.1L370 N563 D614 Y615L370-F561 HydrophobicContact CD1-CD2 3.92Å; L370-F561 HydrophobicContact CD1-CE2 3.74Å; L370-F561 HydrophobicContact CG-CE2 4.17Å; F561-N563 WeakPolarHBondContact CB-OD1 3.45Å; F561-N563 PolarHBondContact O-N 3.26Å; F561-N563 PolarHBondContact O-OD1 3.01Å; F561-D614 VanDerWaalsContact CB-N 3.33Å; F561-D614 HydrophobicContact CD2-CB 4.4Å; F561-D614 VanDerWaalsContact CG-N 3.33Å; F561-Y615 AromaticContact CE2-CD2 3.7Å; F561-Y615 HydrophobicContact CE2-CD2 3.7Å; F561-Y615 AromaticContact CE2-CE2 3.53Å; F561-Y615 HydrophobicContact CE2-CE2 3.53Å; F561-Y615 HydrophobicContact CE2-CG 4.45Å; F561-Y615 HydrophobicContact CZ-CD2 4.06Å; F561-Y615 HydrophobicContact CZ-CE1 4.37Å; F561-Y615 AromaticContact CZ-CE2 3.84Å; F561-Y615 HydrophobicContact CZ-CE2 3.84Å; F561-Y615 HydrophobicContact CZ-CG 4.43Å; F561-Y615 AromaticContact CZ-CZ 4Å
562I91.1Very high89.3Confident24 Ų2449 Ų4912%0.12327%0.273CS..  trans-77.2117.1165-67.3167.2000106.9E564 D569 Q570 A574 P587I562-E564 WeakPolarHBondContact CG2-O 3.31Å; I562-D569 HydrophobicContact CG2-CB 4.32Å; I562-Q570 VanDerWaalsContact O-CG 3.3Å; I562-Q570 WeakPolarHBondContact O-CG 3.39Å; I562-A574 HydrophobicContact CD1-CB 3.8Å; I562-A574 HydrophobicContact CG1-CB 3.8Å; I562-P587 HydrophobicContact CD1-CB 3.78Å; I562-P587 HydrophobicContact CD1-CG 4.44Å
563N86.5Confident89.2Confident81 Ų8149.4 Ų49.443%0.43328%0.275SS..  trans-105.8-14.8-176.5-62.4-17.8000112.5F561 Q570 N613 D614F561-N563 WeakPolarHBondContact CB-OD1 3.45Å; F561-N563 PolarHBondContact O-N 3.26Å; F561-N563 PolarHBondContact O-OD1 3.01Å; N563-Q570 PolarHBondContact O-NE2 3.45Å; N563-N613 WeakPolarHBondContact OD1-CA 3.47Å; N563-N613 PolarHBondContact OD1-OD1 3.23Å; N563-D614 PolarHBondContact OD1-N 3.13Å
564E84.2Confident89.4Confident171 Ų17147.5 Ų47.580%0.79926%0.262SS*.SBendtrans-116.4158.2178.7-61.8-176.2173.800110.6I562I562-E564 WeakPolarHBondContact CG2-O 3.31Å
565G82.7Confident89.6Confident65 Ų6544.1 Ų44.167%0.6725%0.245SC*.SBendtrans103.8-157.5-178.100000113.3
566S88.8Confident89.8Confident43 Ų4345.1 Ų45.130%0.30125%0.248SC..  trans-78.7154.9178.3760000111.2E568 D569 Q570S566-E568 PolarHBondContact O-N 3.1Å; S566-E568 PolarHBondContact OG-N 3.43Å; S566-D569 WeakPolarHBondContact CA-OD2 3.41Å; S566-D569 VanDerWaalsContact CB-OD2 3.26Å; S566-D569 WeakPolarHBondContact CB-OD2 3.49Å; S566-D569 PolarHBondContact N-OD2 2.6Å; S566-D569 PolarHBondContact O-N 3.35Å; S566-D569 PolarHBondContact OG-N 3.44Å; S566-D569 PolarHBondContact OG-OD1 3.32Å; S566-D569 PolarHBondContact OG-OD2 3.41Å; S566-Q570 PolarHBondContact O-N 2.97Å
567P88.6Confident89.9Confident59 Ų5945.1 Ų45.138%0.38324%0.241SC..THydrogen-bonded Turntrans-55.4-25.1172.7-26.235.8000113.4K624 C625P567-K624 HydrophobicContact CB-CB 3.99Å; P567-K624 HydrophobicContact CB-CG 4.33Å; P567-K624 CarbonylContact O-C 3.6Å; P567-K624 WeakPolarHBondContact O-CA 3.14Å; P567-C625 PolarHBondContact O-N 3.21Å
568E89.9Confident89.5Confident69 Ų6950.6 Ų50.632%0.32226%0.261SS..THydrogen-bonded Turntrans-69.1-37.6174.1-70.992.8139.500113.7S566 Q570 C571 R623 K624S566-E568 PolarHBondContact O-N 3.1Å; S566-E568 PolarHBondContact OG-N 3.43Å; E568-Q570 VanDerWaalsContact C-N 3.31Å; E568-Q570 PolarHBondContact O-N 3.31Å; E568-C571 PolarHBondContact O-N 2.92Å; E568-R623 WeakPolarHBondContact CA-O 3.31Å; E568-K624 HydrophobicContact CG-CG 3.94Å; E568-K624 WeakPolarHBondContact OE1-CE 3.46Å; E568-K624 IonicContact OE1-NZ 3.71Å; E568-K624 PolarHBondContact OE1-NZ 2.72Å; E568-K624 IonicContact OE2-NZ 2.68Å; E568-K624 PolarHBondContact OE2-NZ 3.5Å
569D89.8Confident89.1Confident55 Ų5557.7 Ų57.729%0.29429%0.287SS..G310 helixtrans-70.7-32.5-178.6-52.5-46.7000111.2I562 S566 C571 I572I562-D569 HydrophobicContact CG2-CB 4.32Å; S566-D569 WeakPolarHBondContact CA-OD2 3.41Å; S566-D569 VanDerWaalsContact CB-OD2 3.26Å; S566-D569 WeakPolarHBondContact CB-OD2 3.49Å; S566-D569 PolarHBondContact N-OD2 2.6Å; S566-D569 PolarHBondContact O-N 3.35Å; S566-D569 PolarHBondContact OG-N 3.44Å; S566-D569 PolarHBondContact OG-OD1 3.32Å; S566-D569 PolarHBondContact OG-OD2 3.41Å; D569-C571 PolarHBondContact O-N 3.3Å; D569-I572 WeakPolarHBondContact O-CB 3.34Å; D569-I572 PolarHBondContact O-N 2.98Å
570Q92.1Very high88.8Confident23 Ų2358.9 Ų58.911%0.10730%0.295CS..G310 helixtrans-64.1-8.1175-56-169.1-2600113.8I562 N563 S566 E568 C612 C625I562-Q570 VanDerWaalsContact O-CG 3.3Å; I562-Q570 WeakPolarHBondContact O-CG 3.39Å; N563-Q570 PolarHBondContact O-NE2 3.45Å; S566-Q570 PolarHBondContact O-N 2.97Å; E568-Q570 VanDerWaalsContact C-N 3.31Å; E568-Q570 PolarHBondContact O-N 3.31Å; Q570-C612 VanDerWaalsContact O-CB 3.27Å; Q570-C612 WeakPolarHBondContact O-CB 3.27Å; Q570-C625 HydrophobicContact CB-CB 3.6Å; Q570-C625 HydrophobicContact CG-CB 4.45Å; Q570-C625 VanDerWaalsContact OE1-CB 3.29Å; Q570-C625 PolarHBondContact OE1-SG 3.09Å
571C92Very high88Confident0 Ų065.8 Ų65.80%033%0.33CS..G310 helixtrans-108.620.8178.1-72.20000114E568 D569 L606 C619 R623 C625E568-C571 PolarHBondContact O-N 2.92Å; D569-C571 PolarHBondContact O-N 3.3Å; C571-L606 WeakPolarHBondContact O-CB 3.45Å; C571-L606 PolarHBondContact O-N 2.84Å; C571-C619 WeakPolarHBondContact CA-SG 3.41Å; C571-C619 HydrophobicContact CB-CB 4.02Å; C571-C619 WeakPolarHBondContact CB-SG 3.36Å; C571-C619 VanDerWaalsContact SG-CA 3.5Å; C571-C619 WeakPolarHBondContact SG-CB 3.48Å; C571-C619 CovalentContact SG-SG 2.03Å; C571-C619 PolarHBondContact SG-SG 3.3Å; C571-R623 HydrophobicContact CB-CB 4.09Å; C571-R623 WeakPolarHBondContact CB-O 3.4Å; C571-R623 PolarHBondContact SG-O 3.49Å; C571-R623 VanDerWaalsContact SG-O 3.4Å; C571-C625 PolarHBondContact SG-N 2.97Å; C571-C625 VanDerWaalsContact SG-N 3.41Å
572I91.1Very high87.6Confident13 Ų1371.5 Ų71.57%0.06736%0.361CS..BIsolated β-bridgetrans-107.5133.4174.9-55.1179.2000108D569 A574 P587 Y589 L605D569-I572 WeakPolarHBondContact O-CB 3.34Å; D569-I572 PolarHBondContact O-N 2.98Å; I572-A574 PolarHBondContact O-N 3.37Å; I572-P587 HydrophobicContact CG2-CB 4.12Å; I572-Y589 HydrophobicContact CD1-CD1 3.99Å; I572-Y589 HydrophobicContact CD1-CE1 3.73Å; I572-Y589 HydrophobicContact CG2-CD1 4.16Å; I572-L605 HydrophobicContact CG1-CD2 4.05Å
573L90.6Very high87.3Confident7 Ų771 Ų714%0.03736%0.361CS..  trans-63.2130.7172-179.7153.3000108.7V551 S588 I604 L606V551-L573 HydrophobicContact CG1-CD1 4.12Å; V551-L573 HydrophobicContact CG1-CD2 3.93Å; L573-S588 WeakPolarHBondContact O-CB 3.16Å; L573-S588 PolarHBondContact O-N 3.36Å; L573-S588 PolarHBondContact O-OG 2.86Å; L573-I604 HydrophobicContact CB-CB 4.06Å; L573-I604 HydrophobicContact CB-CG2 4.08Å; L573-I604 WeakPolarHBondContact CB-O 3.43Å; L573-I604 HydrophobicContact CD1-CG2 4.11Å; L573-I604 PolarHBondContact N-O 3.3Å; L573-L606 HydrophobicContact CB-CD2 4Å
574A92.4Very high87.5Confident0 Ų075.7 Ų75.70%037%0.372CS..EExtended strand (participates in β ladder)trans-134.8154.3-175.600000111.1C552 C560 I562 I572 C585 I586C552-A574 PolarHBondContact SG-O 2.95Å; C560-A574 PolarHBondContact N-O 3.05Å; C560-A574 VanDerWaalsContact SG-C 3.59Å; I562-A574 HydrophobicContact CD1-CB 3.8Å; I562-A574 HydrophobicContact CG1-CB 3.8Å; I572-A574 PolarHBondContact O-N 3.37Å; A574-C585 WeakPolarHBondContact CB-SG 3.45Å; A574-I586 CarbonylContact C-O 3.51Å; A574-I586 VanDerWaalsContact CA-O 3.22Å; A574-I586 WeakPolarHBondContact CA-O 3.37Å; A574-I586 WeakPolarHBondContact CB-O 3.47Å
575C93.4Very high87.9Confident0 Ų068.9 Ų68.90%034%0.344CS..EExtended strand (participates in β ladder)trans-127.2145.3-175.6-49.90000111.2C552 M557 E558 I586 I591C552-C575 VanDerWaalsContact CA-SG 3.57Å; C552-C575 HydrophobicContact CB-CB 3.7Å; C552-C575 WeakPolarHBondContact CB-SG 3.5Å; C552-C575 VanDerWaalsContact SG-CA 3.54Å; C552-C575 WeakPolarHBondContact SG-CB 3.39Å; C552-C575 CovalentContact SG-SG 2.03Å; C552-C575 PolarHBondContact SG-SG 3.09Å; M557-C575 HydrophobicContact CB-CB 3.86Å; M557-C575 VanDerWaalsContact CE-C 3.49Å; M557-C575 HydrophobicContact CE-CB 3.74Å; M557-C575 WeakPolarHBondContact CE-O 3.36Å; M557-C575 HydrophobicContact SD-CB 4.06Å; E558-C575 CarbonylContact O-C 3.5Å; E558-C575 VanDerWaalsContact O-CA 3.23Å; E558-C575 WeakPolarHBondContact O-CA 3.35Å; C575-I586 PolarHBondContact N-O 2.87Å; C575-I586 PolarHBondContact O-N 2.83Å; C575-I591 HydrophobicContact CB-CD1 3.66Å
576K91.9Very high88.3Confident55 Ų5568.2 Ų68.224%0.23932%0.324CS..EExtended strand (participates in β ladder)trans-125.915816967.1-173.9171.494.70111.5M557 E558 C560 R578 A583M557-K576 CarbonylContact C-O 3.6Å; M557-K576 WeakPolarHBondContact CA-O 3.41Å; M557-K576 VanDerWaalsContact CB-O 3.24Å; M557-K576 WeakPolarHBondContact CB-O 3.28Å; E558-K576 HydrophobicContact CG-CG 3.69Å; E558-K576 PolarHBondContact N-O 3.3Å; E558-K576 PolarHBondContact O-N 2.84Å; E558-K576 VanDerWaalsContact OE1-CE 3.27Å; E558-K576 WeakPolarHBondContact OE1-CE 3.14Å; E558-K576 IonicContact OE1-NZ 3.95Å; E558-K576 PolarHBondContact OE1-NZ 2.78Å; C560-K576 HydrophobicContact CB-CB 4.24Å; C560-K576 HydrophobicContact CB-CD 3.68Å; C560-K576 HydrophobicContact CB-CG 3.85Å; C560-K576 PolarHBondContact SG-N 3.18Å; K576-R578 PolarHBondContact O-N 3.31Å; K576-A583 HydrophobicContact CB-CB 4.13Å
577K91Very high88.4Confident130 Ų13066.4 Ų66.457%0.56531%0.311SS*.EExtended strand (participates in β ladder)trans-68.6125.5178.3-67.5-178.3178.2179.50109.8M557 Y579 D580 A583M557-K577 HydrophobicContact CE-CG 4.43Å; K577-Y579 VanDerWaalsContact C-N 3.28Å; K577-Y579 PolarHBondContact O-N 2.93Å; K577-D580 HydrophobicContact CB-CB 4.28Å; K577-D580 PolarHBondContact O-N 3.39Å; K577-A583 HydrophobicContact CB-CB 3.94Å
578R82.8Confident88.5Confident139 Ų13963.6 Ų63.653%0.52529%0.293SS..THydrogen-bonded Turntrans-59.5-31.1-171.3-170177.5-174.7-160.6-2.7115.2K576K576-R578 PolarHBondContact O-N 3.31Å
579Y80.7Confident88.4Confident199 Ų19965.1 Ų65.178%0.7830%0.296SS*.THydrogen-bonded Turntrans-101.93.2-174.1-58.4-68.9000114.2K577K577-Y579 VanDerWaalsContact C-N 3.28Å; K577-Y579 PolarHBondContact O-N 2.93Å
580D83.4Confident88.4Confident71 Ų7166.9 Ų66.938%0.3830%0.303SS..  trans-120.2103.6-178.3172.811.3000109K577 N582 A583K577-D580 HydrophobicContact CB-CB 4.28Å; K577-D580 PolarHBondContact O-N 3.39Å; D580-N582 PolarHBondContact O-N 2.83Å; D580-N582 PolarHBondContact OD1-N 3.23Å; D580-A583 HydrophobicContact CB-CB 3.9Å; D580-A583 WeakPolarHBondContact O-CB 3.48Å; D580-A583 PolarHBondContact O-N 3.32Å; D580-A583 PolarHBondContact OD1-N 3.09Å
581I75.3Confident88.2Confident155 Ų15566.5 Ų66.580%0.79530%0.301SS*.THydrogen-bonded Turntrans-62.4-23.6-178.5-163.9167.7000112.7
582N81Confident87.9Confident142 Ų14273.5 Ų73.576%0.75933%0.334SS*.THydrogen-bonded Turntrans-98.76.3178.2-62-42.2000112.1D580 R584D580-N582 PolarHBondContact O-N 2.83Å; D580-N582 PolarHBondContact OD1-N 3.23Å; N582-R584 PolarHBondContact O-N 2.98Å
583A85.4Confident87.6Confident15 Ų1578.6 Ų78.612%0.12436%0.361CS..PPolyproline II helixtrans-60.9123.4179.400000110.5K576 K577 D580 C585K576-A583 HydrophobicContact CB-CB 4.13Å; K577-A583 HydrophobicContact CB-CB 3.94Å; D580-A583 HydrophobicContact CB-CB 3.9Å; D580-A583 WeakPolarHBondContact O-CB 3.48Å; D580-A583 PolarHBondContact O-N 3.32Å; D580-A583 PolarHBondContact OD1-N 3.09Å; A583-C585 PolarHBondContact O-N 2.7Å
584R90.5Very high87.2Confident178 Ų17878.2 Ų78.267%0.67236%0.36SS*.PPolyproline II helixtrans-53.7135.6169.8176.6172.4168.1-172.3-10.4109.6N582 I586 E590N582-R584 PolarHBondContact O-N 2.98Å; R584-I586 PolarHBondContact O-N 2.61Å; R584-E590 IonicContact NH2-OE2 3.15Å
585C91.7Very high86.6Confident29 Ų2986.2 Ų86.220%0.19639%0.39CS..PPolyproline II helixtrans-72.3117168.4-170.30000109.1C560 A574 A583C560-C585 HydrophobicContact CB-CB 3.94Å; C560-C585 WeakPolarHBondContact CB-SG 3.43Å; C560-C585 WeakPolarHBondContact SG-CA 3.48Å; C560-C585 WeakPolarHBondContact SG-CB 3.48Å; C560-C585 CovalentContact SG-SG 2.03Å; C560-C585 PolarHBondContact SG-SG 2.69Å; A574-C585 WeakPolarHBondContact CB-SG 3.45Å; A583-C585 PolarHBondContact O-N 2.7Å
586I91.8Very high85.7Confident50 Ų5090.8 Ų90.826%0.25642%0.422SS..EExtended strand (participates in β ladder)trans-103.3122-174.9-57.2171.9000108.4M557 A574 C575 R584 E590 I591M557-I586 HydrophobicContact CE-CD1 4.27Å; A574-I586 CarbonylContact C-O 3.51Å; A574-I586 VanDerWaalsContact CA-O 3.22Å; A574-I586 WeakPolarHBondContact CA-O 3.37Å; A574-I586 WeakPolarHBondContact CB-O 3.47Å; C575-I586 PolarHBondContact N-O 2.87Å; C575-I586 PolarHBondContact O-N 2.83Å; R584-I586 PolarHBondContact O-N 2.61Å; I586-E590 HydrophobicContact CG2-CB 3.61Å; I586-I591 HydrophobicContact CB-CD1 4.3Å; I586-I591 HydrophobicContact CB-CG1 4.33Å; I586-I591 HydrophobicContact CG2-CD1 4.18Å; I586-I591 HydrophobicContact CG2-CG1 3.68Å
587P91.5Very high84.7Confident5 Ų589.9 Ų89.93%0.03242%0.418CS..EExtended strand (participates in β ladder)trans-62.3145176.323.2-29.6000110.8I562 I572 Y589 E590I562-P587 HydrophobicContact CD1-CB 3.78Å; I562-P587 HydrophobicContact CD1-CG 4.44Å; I572-P587 HydrophobicContact CG2-CB 4.12Å; P587-Y589 HydrophobicContact CB-CD1 3.73Å; P587-Y589 HydrophobicContact CB-CE1 3.36Å; P587-Y589 HydrophobicContact CB-CG 4.46Å; P587-Y589 HydrophobicContact CG-CD1 4.2Å; P587-Y589 HydrophobicContact CG-CE1 3.54Å; P587-Y589 HydrophobicContact CG-CE2 4.01Å; P587-Y589 VanDerWaalsContact CG-OH 3.3Å; P587-Y589 WeakPolarHBondContact CG-OH 3.21Å; P587-Y589 PolarHBondContact O-N 3.04Å; P587-E590 HydrophobicContact CG-CB 4.22Å; P587-E590 HydrophobicContact CG-CG 4.14Å; P587-E590 WeakPolarHBondContact CG-OE1 3.12Å; P587-E590 PolarHBondContact O-N 3.12Å
588S90.6Very high83.7Confident0 Ų085.8 Ų85.80%040%0.401CS..G310 helixtrans-51.2-37-178.645.50000113.5L573 E590 I591 F598 I604L573-S588 WeakPolarHBondContact O-CB 3.16Å; L573-S588 PolarHBondContact O-N 3.36Å; L573-S588 PolarHBondContact O-OG 2.86Å; S588-E590 PolarHBondContact O-N 3.46Å; S588-I591 PolarHBondContact O-N 2.81Å; S588-F598 WeakPolarHBondContact O-CZ 3.24Å; S588-I604 PolarHBondContact OG-N 2.92Å
589Y87.6Confident82.9Confident101 Ų10187.2 Ų87.240%0.39642%0.418SS..G310 helixtrans-65.2-17.9179.370.7-103.7000115I572 P587I572-Y589 HydrophobicContact CD1-CD1 3.99Å; I572-Y589 HydrophobicContact CD1-CE1 3.73Å; I572-Y589 HydrophobicContact CG2-CD1 4.16Å; P587-Y589 HydrophobicContact CB-CD1 3.73Å; P587-Y589 HydrophobicContact CB-CE1 3.36Å; P587-Y589 HydrophobicContact CB-CG 4.46Å; P587-Y589 HydrophobicContact CG-CD1 4.2Å; P587-Y589 HydrophobicContact CG-CE1 3.54Å; P587-Y589 HydrophobicContact CG-CE2 4.01Å; P587-Y589 VanDerWaalsContact CG-OH 3.3Å; P587-Y589 WeakPolarHBondContact CG-OH 3.21Å; P587-Y589 PolarHBondContact O-N 3.04Å
590E89.6Confident82.1Confident93 Ų9379.8 Ų79.844%0.43540%0.395SS..G310 helixtrans-87.7-7.1173.2-84.9162.6-134.900112.6R584 I586 P587 S588R584-E590 IonicContact NH2-OE2 3.15Å; I586-E590 HydrophobicContact CG2-CB 3.61Å; P587-E590 HydrophobicContact CG-CB 4.22Å; P587-E590 HydrophobicContact CG-CG 4.14Å; P587-E590 WeakPolarHBondContact CG-OE1 3.12Å; P587-E590 PolarHBondContact O-N 3.12Å; S588-E590 PolarHBondContact O-N 3.46Å
591I88.9Confident81.5Confident14 Ų1482.8 Ų82.87%0.07242%0.416CS..  trans-102.2103.3-176.4-54.6177.3000109.5I555 M557 C575 I586 S588 D593 L594I555-I591 HydrophobicContact CD1-CD1 4.24Å; I555-I591 HydrophobicContact CD1-CG2 3.58Å; M557-I591 HydrophobicContact CE-CD1 4.49Å; M557-I591 HydrophobicContact SD-CD1 4.4Å; C575-I591 HydrophobicContact CB-CD1 3.66Å; I586-I591 HydrophobicContact CB-CD1 4.3Å; I586-I591 HydrophobicContact CB-CG1 4.33Å; I586-I591 HydrophobicContact CG2-CD1 4.18Å; I586-I591 HydrophobicContact CG2-CG1 3.68Å; S588-I591 PolarHBondContact O-N 2.81Å; I591-D593 VanDerWaalsContact C-N 3.33Å; I591-D593 HydrophobicContact CG2-CB 4.39Å; I591-D593 PolarHBondContact O-N 3.21Å; I591-L594 HydrophobicContact CB-CB 4.49Å; I591-L594 HydrophobicContact CB-CD1 4.18Å; I591-L594 HydrophobicContact CB-CG 4.33Å; I591-L594 HydrophobicContact CD1-CD1 4.06Å; I591-L594 HydrophobicContact CG2-CB 4.33Å; I591-L594 HydrophobicContact CG2-CD1 4.03Å; I591-L594 HydrophobicContact CG2-CG 3.84Å; I591-L594 PolarHBondContact O-N 3.06Å
592E85.7Confident81.5Confident148 Ų14883.3 Ų83.369%0.69241%0.408SS*.G310 helixtrans-61.4-38.1-175.9-174.5151.9-131.900113.1L594 R595E592-L594 PolarHBondContact O-N 3.29Å; E592-R595 WeakPolarHBondContact O-CB 3.36Å; E592-R595 PolarHBondContact O-N 2.89Å; E592-R595 IonicContact OE1-NH1 3.44Å
593D83.1Confident81.6Confident119 Ų11976.6 Ų76.664%0.63637%0.372SS*.G310 helixtrans-59.3-31.2178.5-62.2-40.7000113.5I555 I591 R595I555-D593 HydrophobicContact CG2-CB 3.64Å; I591-D593 VanDerWaalsContact C-N 3.33Å; I591-D593 HydrophobicContact CG2-CB 4.39Å; I591-D593 PolarHBondContact O-N 3.21Å; D593-R595 VanDerWaalsContact C-N 3.33Å
594L83.4Confident81.5Confident0 Ų076.6 Ų76.60%037%0.37CS..G310 helixtrans-84.8-6.2179.4-63.2178.9000113V551 I555 I591 E592 S596 H597 F598V551-L594 HydrophobicContact CG1-CD2 4.45Å; V551-L594 HydrophobicContact CG2-CD2 3.96Å; I555-L594 HydrophobicContact CD1-CD1 4.01Å; I555-L594 HydrophobicContact CD1-CD2 4.26Å; I555-L594 HydrophobicContact CD1-CG 3.99Å; I555-L594 HydrophobicContact CG2-CD2 4.38Å; I591-L594 HydrophobicContact CB-CB 4.49Å; I591-L594 HydrophobicContact CB-CD1 4.18Å; I591-L594 HydrophobicContact CB-CG 4.33Å; I591-L594 HydrophobicContact CD1-CD1 4.06Å; I591-L594 HydrophobicContact CG2-CB 4.33Å; I591-L594 HydrophobicContact CG2-CD1 4.03Å; I591-L594 HydrophobicContact CG2-CG 3.84Å; I591-L594 PolarHBondContact O-N 3.06Å; E592-L594 PolarHBondContact O-N 3.29Å; L594-S596 PolarHBondContact O-N 3.46Å; L594-H597 WeakPolarHBondContact O-CB 3.5Å; L594-H597 PolarHBondContact O-N 2.95Å; L594-F598 VanDerWaalsContact C-CE1 3.41Å; L594-F598 HydrophobicContact CB-CE1 3.65Å; L594-F598 HydrophobicContact CB-CZ 4.04Å; L594-F598 WeakPolarHBondContact O-CD1 3.19Å; L594-F598 WeakPolarHBondContact O-CE1 3.49Å
595R79Confident81.4Confident167 Ų16770.2 Ų70.263%0.6335%0.349SS*.G310 helixtrans-61.7-29.2-171.4-170.8175.7-179.2168.21.2114E592 D593 H597 F598E592-R595 WeakPolarHBondContact O-CB 3.36Å; E592-R595 PolarHBondContact O-N 2.89Å; E592-R595 IonicContact OE1-NH1 3.44Å; D593-R595 VanDerWaalsContact C-N 3.33Å; R595-H597 PolarHBondContact O-N 3.39Å; R595-F598 VanDerWaalsContact CA-CE2 3.49Å; R595-F598 HydrophobicContact CB-CD2 4.27Å; R595-F598 HydrophobicContact CB-CE2 3.91Å; R595-F598 HydrophobicContact CB-CZ 4.28Å; R595-F598 HydrophobicContact CG-CD2 4.05Å; R595-F598 HydrophobicContact CG-CE2 3.99Å; R595-F598 PolarHBondContact O-N 2.56Å
596S74.2Confident81Confident96 Ų9670.1 Ų70.167%0.67135%0.347SS*.G310 helixtrans-64.6-20.9173.361.20000113.5L594L594-S596 PolarHBondContact O-N 3.46Å
597H72.2Confident80.6Confident36 Ų3673.7 Ų73.717%0.16736%0.357CS..G310 helixtrans-96.7-2-178.9-52.1-42.3000113.3N538 L594 R595N538-H597 HydrophobicContact CB-CB 4.31Å; L594-H597 WeakPolarHBondContact O-CB 3.5Å; L594-H597 PolarHBondContact O-N 2.95Å; R595-H597 PolarHBondContact O-N 3.39Å
598F70.3Confident80.1Confident44 Ų4475.4 Ų75.419%0.19337%0.368CS..  trans-79.5124.5-174.8-61.5-10.1000113.1S588 L594 R595 S600 I604S588-F598 WeakPolarHBondContact O-CZ 3.24Å; L594-F598 VanDerWaalsContact C-CE1 3.41Å; L594-F598 HydrophobicContact CB-CE1 3.65Å; L594-F598 HydrophobicContact CB-CZ 4.04Å; L594-F598 WeakPolarHBondContact O-CD1 3.19Å; L594-F598 WeakPolarHBondContact O-CE1 3.49Å; R595-F598 VanDerWaalsContact CA-CE2 3.49Å; R595-F598 HydrophobicContact CB-CD2 4.27Å; R595-F598 HydrophobicContact CB-CE2 3.91Å; R595-F598 HydrophobicContact CB-CZ 4.28Å; R595-F598 HydrophobicContact CG-CD2 4.05Å; R595-F598 HydrophobicContact CG-CE2 3.99Å; R595-F598 PolarHBondContact O-N 2.56Å; F598-S600 VanDerWaalsContact C-N 3.29Å; F598-I604 HydrophobicContact CD1-CD1 4.31Å; F598-I604 HydrophobicContact CD1-CG1 3.74Å; F598-I604 HydrophobicContact CE1-CD1 4.43Å; F598-I604 HydrophobicContact CE1-CG1 4.1Å
599L64.3Low79.4Confident170 Ų17076.7 Ų76.789%0.8938%0.381SS*.SBendtrans-84.4-1.4164.5-63.7172.5000113
600S64.8Low79.2Confident42 Ų4273.3 Ų73.329%0.29437%0.372SS..SBendtrans-151.6146.8-171.9-1800000111.8F598 R602 G603F598-S600 VanDerWaalsContact C-N 3.29Å; S600-R602 PolarHBondContact O-N 2.98Å; S600-R602 VanDerWaalsContact O-N 3.12Å; S600-R602 PolarHBondContact OG-N 3.19Å; S600-G603 PolarHBondContact O-N 3.49Å; S600-G603 VanDerWaalsContact O-N 3.15Å
601T71.1Confident79.2Confident135 Ų13569.6 Ų69.683%0.82836%0.356SS*.THydrogen-bonded Turntrans-66.6-9174.253.10000114
602R75.5Confident79.3Confident166 Ų16669 Ų6963%0.62635%0.353SS*.THydrogen-bonded Turntrans-96.920.7173.6-61.3-173.1179.5-172.3-2.6113.2S600 L605S600-R602 PolarHBondContact O-N 2.98Å; S600-R602 VanDerWaalsContact O-N 3.12Å; S600-R602 PolarHBondContact OG-N 3.19Å; R602-L605 HydrophobicContact CB-CD2 3.95Å; R602-L605 HydrophobicContact CB-CG 4.48Å
603G81.8Confident79.5Confident1 Ų163.6 Ų63.61%0.0133%0.329CS..  trans72.6-153.7-175.900000112.4S600 L605S600-G603 PolarHBondContact O-N 3.49Å; S600-G603 VanDerWaalsContact O-N 3.15Å; G603-L605 PolarHBondContact O-N 3.17Å
604I85.1Confident79.7Confident14 Ų1460.4 Ų60.47%0.07231%0.312CS..SBendtrans-88.9107.1-177.2-57.1175.4000108.6T539 V551 L573 S588 F598T539-I604 HydrophobicContact CG2-CG2 4Å; V551-I604 HydrophobicContact CG1-CD1 3.82Å; L573-I604 HydrophobicContact CB-CB 4.06Å; L573-I604 HydrophobicContact CB-CG2 4.08Å; L573-I604 WeakPolarHBondContact CB-O 3.43Å; L573-I604 HydrophobicContact CD1-CG2 4.11Å; L573-I604 PolarHBondContact N-O 3.3Å; S588-I604 PolarHBondContact OG-N 2.92Å; F598-I604 HydrophobicContact CD1-CD1 4.31Å; F598-I604 HydrophobicContact CD1-CG1 3.74Å; F598-I604 HydrophobicContact CE1-CD1 4.43Å; F598-I604 HydrophobicContact CE1-CG1 4.1Å
605L87Confident79.9Confident45 Ų4560.6 Ų60.624%0.23631%0.313CS..BIsolated β-bridgetrans-89.1124.7-176.4-61.3174.4000111.5I572 R602 G603 R623I572-L605 HydrophobicContact CG1-CD2 4.05Å; R602-L605 HydrophobicContact CB-CD2 3.95Å; R602-L605 HydrophobicContact CB-CG 4.48Å; G603-L605 PolarHBondContact O-N 3.17Å; L605-R623 PolarHBondContact O-NH1 2.77Å; L605-R623 VanDerWaalsContact O-NH1 3.11Å
606L84.7Confident80.3Confident27 Ų2759.5 Ų59.514%0.14131%0.308CS..PPolyproline II helixtrans-61.1139.1177.6-60.1-178.2000111.1C571 L573 R623C571-L606 WeakPolarHBondContact O-CB 3.45Å; C571-L606 PolarHBondContact O-N 2.84Å; L573-L606 HydrophobicContact CB-CD2 4Å; L606-R623 PolarHBondContact O-NH1 3.3Å
607R81.7Confident81Confident125 Ų12554.9 Ų54.947%0.47228%0.276SS..PPolyproline II helixtrans-67.4147.9-177.9-58.4-177.1-170174.98.3109.8G609 S610R607-G609 PolarHBondContact O-N 3.23Å; R607-S610 PolarHBondContact N-OG 3.04Å; R607-S610 VanDerWaalsContact N-OG 3.15Å; R607-S610 WeakPolarHBondContact O-CB 3.46Å; R607-S610 PolarHBondContact O-N 3.08Å; R607-S610 PolarHBondContact O-OG 2.94Å
608P80.9Confident81.7Confident41 Ų4153.6 Ų53.627%0.26627%0.27SS..THydrogen-bonded Turntrans-51.1138.9170.1-26.836.2000111.4N337 S610 C619N337-P608 WeakPolarHBondContact ND2-CB 3.43Å; P608-S610 VanDerWaalsContact C-N 3.3Å; P608-C619 CarbonylContact C-O 3.52Å; P608-C619 WeakPolarHBondContact CA-O 3.38Å
609G77.1Confident82.7Confident27 Ų2751.5 Ų51.528%0.27826%0.261SS..THydrogen-bonded Turntrans79.4-0.9-170.800000115.4R607 Y618 C619R607-G609 PolarHBondContact O-N 3.23Å; G609-Y618 WeakPolarHBondContact O-CD1 3.39Å; G609-C619 PolarHBondContact N-O 2.81Å
610S84Confident83.8Confident29 Ų2943.7 Ų43.720%0.20322%0.22CC..  trans-71.4145.6169.7-55.50000110.6R607 P608 Y618 C619R607-S610 PolarHBondContact N-OG 3.04Å; R607-S610 VanDerWaalsContact N-OG 3.15Å; R607-S610 WeakPolarHBondContact O-CB 3.46Å; R607-S610 PolarHBondContact O-N 3.08Å; R607-S610 PolarHBondContact O-OG 2.94Å; P608-S610 VanDerWaalsContact C-N 3.3Å; S610-Y618 WeakPolarHBondContact O-CA 2.98Å; S610-C619 PolarHBondContact O-N 2.87Å
611P88.4Confident84.7Confident16 Ų1644.8 Ų44.810%0.10422%0.222CC..EExtended strand (participates in β ladder)trans-65.2153.2173.528.7-35.3000111.7A381 Y615 G617A381-P611 HydrophobicContact CB-CB 3.84Å; P611-Y615 HydrophobicContact CB-CD1 3.55Å; P611-Y615 HydrophobicContact CB-CE1 3.9Å; P611-Y615 HydrophobicContact CB-CG 4.41Å; P611-Y615 HydrophobicContact CG-CD1 3.92Å; P611-Y615 HydrophobicContact CG-CE1 3.71Å; P611-G617 CarbonylContact C-O 3.46Å; P611-G617 VanDerWaalsContact CA-O 3.31Å; P611-G617 WeakPolarHBondContact CA-O 3.47Å
612C91.3Very high85.4Confident0 Ų042.6 Ų42.60%020%0.201CC..EExtended strand (participates in β ladder)trans-150165.6179.157.10000111.3Q570 Y615 R616 G617 Y618 C625Q570-C612 VanDerWaalsContact O-CB 3.27Å; Q570-C612 WeakPolarHBondContact O-CB 3.27Å; C612-Y615 PolarHBondContact O-N 3.34Å; C612-R616 PolarHBondContact O-N 3.04Å; C612-G617 PolarHBondContact N-O 2.98Å; C612-G617 PolarHBondContact O-N 3.36Å; C612-G617 VanDerWaalsContact O-N 3.16Å; C612-G617 PolarHBondContact SG-O 3.45Å; C612-Y618 PolarHBondContact SG-N 3.3Å; C612-C625 HydrophobicContact CB-CB 3.78Å; C612-C625 WeakPolarHBondContact CB-SG 3.17Å; C612-C625 WeakPolarHBondContact SG-CA 3.37Å; C612-C625 WeakPolarHBondContact SG-CB 3.38Å; C612-C625 CovalentContact SG-SG 2.03Å; C612-C625 PolarHBondContact SG-SG 3.01Å
613N89.8Confident86Confident35 Ų3537.5 Ų37.519%0.18718%0.182CC..THydrogen-bonded Turntrans50.560178.8-173.415.9000112.4N563 Y615 R616N563-N613 WeakPolarHBondContact OD1-CA 3.47Å; N563-N613 PolarHBondContact OD1-OD1 3.23Å; N613-Y615 PolarHBondContact O-N 2.99Å; N613-R616 WeakPolarHBondContact O-CB 3.34Å; N613-R616 VanDerWaalsContact O-CG 3.22Å; N613-R616 WeakPolarHBondContact O-CG 3.47Å; N613-R616 PolarHBondContact O-N 2.93Å
614D88.3Confident86.4Confident52 Ų5240.1 Ų40.128%0.27819%0.193SC..THydrogen-bonded Turntrans52.952.2-178.5-167.836.7000113.2F561 N563 R616F561-D614 VanDerWaalsContact CB-N 3.33Å; F561-D614 HydrophobicContact CD2-CB 4.4Å; F561-D614 VanDerWaalsContact CG-N 3.33Å; N563-D614 PolarHBondContact OD1-N 3.13Å; D614-R616 PolarHBondContact O-N 2.81Å
615Y87.1Confident86.7Confident5 Ų540 Ų402%0.0219%0.194CC..THydrogen-bonded Turntrans58.510.3-175.6-64.7-85.5000115.8L370 S380 A381 S383 K386 F561 P611 C612 N613 G617L370-Y615 HydrophobicContact CD2-CE2 3.93Å; L370-Y615 HydrophobicContact CG-CE2 4.12Å; S380-Y615 WeakPolarHBondContact CB-O 3.47Å; A381-Y615 VanDerWaalsContact CB-O 3.3Å; A381-Y615 WeakPolarHBondContact CB-O 3.14Å; A381-Y615 PolarHBondContact N-O 3.11Å; A381-Y615 WeakPolarHBondContact O-CD1 3.31Å; S383-Y615 WeakPolarHBondContact OG-CE1 3.38Å; S383-Y615 PolarHBondContact OG-OH 3.01Å; K386-Y615 WeakPolarHBondContact CE-OH 3.27Å; K386-Y615 WeakPolarHBondContact CG-OH 3.33Å; F561-Y615 AromaticContact CE2-CD2 3.7Å; F561-Y615 HydrophobicContact CE2-CD2 3.7Å; F561-Y615 AromaticContact CE2-CE2 3.53Å; F561-Y615 HydrophobicContact CE2-CE2 3.53Å; F561-Y615 HydrophobicContact CE2-CG 4.45Å; F561-Y615 HydrophobicContact CZ-CD2 4.06Å; F561-Y615 HydrophobicContact CZ-CE1 4.37Å; F561-Y615 AromaticContact CZ-CE2 3.84Å; F561-Y615 HydrophobicContact CZ-CE2 3.84Å; F561-Y615 HydrophobicContact CZ-CG 4.43Å; F561-Y615 AromaticContact CZ-CZ 4Å; P611-Y615 HydrophobicContact CB-CD1 3.55Å; P611-Y615 HydrophobicContact CB-CE1 3.9Å; P611-Y615 HydrophobicContact CB-CG 4.41Å; P611-Y615 HydrophobicContact CG-CD1 3.92Å; P611-Y615 HydrophobicContact CG-CE1 3.71Å; C612-Y615 PolarHBondContact O-N 3.34Å; N613-Y615 PolarHBondContact O-N 2.99Å; Y615-G617 VanDerWaalsContact C-N 3.26Å; Y615-G617 PolarHBondContact O-N 3.38Å
616R87.7Confident86.8Confident143 Ų14342.8 Ų42.854%0.5420%0.201SC..THydrogen-bonded Turntrans-79.4-6.4179.9-60.2173.7-173-160.31.5113.6C612 N613 D614 S627 V628C612-R616 PolarHBondContact O-N 3.04Å; N613-R616 WeakPolarHBondContact O-CB 3.34Å; N613-R616 VanDerWaalsContact O-CG 3.22Å; N613-R616 WeakPolarHBondContact O-CG 3.47Å; N613-R616 PolarHBondContact O-N 2.93Å; D614-R616 PolarHBondContact O-N 2.81Å; R616-S627 CarbonylContact O-C 3.54Å; R616-S627 VanDerWaalsContact O-CA 3.29Å; R616-S627 WeakPolarHBondContact O-CA 3.45Å; R616-V628 PolarHBondContact O-N 2.96Å
617G88.5Confident86.8Confident0 Ų045.7 Ų45.70%022%0.223CC..EExtended strand (participates in β ladder)trans-158.3178.8-178.300000114.5A381 P611 C612 Y615 R626A381-G617 VanDerWaalsContact CB-O 3.26Å; A381-G617 WeakPolarHBondContact CB-O 3.44Å; P611-G617 CarbonylContact C-O 3.46Å; P611-G617 VanDerWaalsContact CA-O 3.31Å; P611-G617 WeakPolarHBondContact CA-O 3.47Å; C612-G617 PolarHBondContact N-O 2.98Å; C612-G617 PolarHBondContact O-N 3.36Å; C612-G617 VanDerWaalsContact O-N 3.16Å; C612-G617 PolarHBondContact SG-O 3.45Å; Y615-G617 VanDerWaalsContact C-N 3.26Å; Y615-G617 PolarHBondContact O-N 3.38Å; G617-R626 CarbonylContact C-O 3.6Å; G617-R626 WeakPolarHBondContact CA-O 3.21Å
618Y87.5Confident86.5Confident8 Ų840.6 Ų40.63%0.03121%0.206CC..EExtended strand (participates in β ladder)trans-121.7148173.3-68-71.8000111.7N334 A381 T382 G609 S610 C612 R626 V628N334-Y618 WeakPolarHBondContact ND2-CD2 3.01Å; A381-Y618 WeakPolarHBondContact CA-OH 3.39Å; A381-Y618 HydrophobicContact CB-CD1 3.79Å; A381-Y618 HydrophobicContact CB-CD2 4.16Å; A381-Y618 HydrophobicContact CB-CE1 3.45Å; A381-Y618 VanDerWaalsContact CB-CE1 3.45Å; A381-Y618 HydrophobicContact CB-CE2 3.83Å; A381-Y618 HydrophobicContact CB-CG 4.14Å; A381-Y618 VanDerWaalsContact CB-CZ 3.46Å; T382-Y618 PolarHBondContact N-OH 3.33Å; G609-Y618 WeakPolarHBondContact O-CD1 3.39Å; S610-Y618 WeakPolarHBondContact O-CA 2.98Å; C612-Y618 PolarHBondContact SG-N 3.3Å; Y618-R626 PolarHBondContact N-O 2.79Å; Y618-R626 PolarHBondContact O-N 2.89Å; Y618-V628 HydrophobicContact CD2-CG2 3.57Å; Y618-V628 HydrophobicContact CE2-CG2 3.9Å
619C90Very high85.7Confident0 Ų042.5 Ų42.50%021%0.214CC..EExtended strand (participates in β ladder)trans-75.1121.5172-68.40000111.5C571 P608 G609 S610C571-C619 WeakPolarHBondContact CA-SG 3.41Å; C571-C619 HydrophobicContact CB-CB 4.02Å; C571-C619 WeakPolarHBondContact CB-SG 3.36Å; C571-C619 VanDerWaalsContact SG-CA 3.5Å; C571-C619 WeakPolarHBondContact SG-CB 3.48Å; C571-C619 CovalentContact SG-SG 2.03Å; C571-C619 PolarHBondContact SG-SG 3.3Å; P608-C619 CarbonylContact C-O 3.52Å; P608-C619 WeakPolarHBondContact CA-O 3.38Å; G609-C619 PolarHBondContact N-O 2.81Å; S610-C619 PolarHBondContact O-N 2.87Å
620D86.8Confident85.1Confident7 Ų742.2 Ų42.24%0.03721%0.209CC..  trans-76.7179.6175.67610.8000113.1Y335 F622 R623 K624 R626Y335-D620 HydrophobicContact CD1-CB 4.03Å; Y335-D620 HydrophobicContact CG-CB 4.16Å; D620-F622 PolarHBondContact O-N 2.9Å; D620-F622 VanDerWaalsContact OD1-CA 3.29Å; D620-F622 WeakPolarHBondContact OD1-CA 3.1Å; D620-F622 WeakPolarHBondContact OD1-CB 3.38Å; D620-F622 PolarHBondContact OD1-N 3.17Å; D620-R623 WeakPolarHBondContact O-CA 3.47Å; D620-R623 PolarHBondContact O-N 2.91Å; D620-R623 PolarHBondContact OD1-N 3.13Å; D620-R623 VanDerWaalsContact OD1-N 3.12Å; D620-K624 PolarHBondContact N-O 3.04Å; D620-K624 PolarHBondContact OD1-N 3.11Å; D620-R626 HydrophobicContact CB-CG 4.04Å; D620-R626 IonicContact OD2-CZ 3.73Å; D620-R626 IonicContact OD2-NE 2.63Å; D620-R626 PolarHBondContact OD2-NE 3.09Å; D620-R626 IonicContact OD2-NH2 3.41Å; D620-R626 PolarHBondContact OD2-NH2 3.03Å
621I84.5Confident84.1Confident64 Ų6442.9 Ų42.933%0.32821%0.21SC..THydrogen-bonded Turntrans-60.4-22.1177.761.6173.2000114.3Y335 R623Y335-I621 WeakPolarHBondContact O-CG2 3.34Å; I621-R623 VanDerWaalsContact C-N 3.28Å
622F86.3Confident82.9Confident90 Ų9042.5 Ų42.540%0.39521%0.209SC..THydrogen-bonded Turntrans-91.25.3175-55.1-71.5000112.1D620 K624D620-F622 PolarHBondContact O-N 2.9Å; D620-F622 VanDerWaalsContact OD1-CA 3.29Å; D620-F622 WeakPolarHBondContact OD1-CA 3.1Å; D620-F622 WeakPolarHBondContact OD1-CB 3.38Å; D620-F622 PolarHBondContact OD1-N 3.17Å; F622-K624 VanDerWaalsContact C-N 3.3Å; F622-K624 HydrophobicContact CB-CD 4.41Å; F622-K624 HydrophobicContact CB-CG 4.46Å
623R86.8Confident81.6Confident58 Ų5846.8 Ų46.822%0.21924%0.237CC..SBendtrans57.237.5-172-51.8-163.5-166.7-120.610.5113.3E568 C571 L605 L606 D620 I621E568-R623 WeakPolarHBondContact CA-O 3.31Å; C571-R623 HydrophobicContact CB-CB 4.09Å; C571-R623 WeakPolarHBondContact CB-O 3.4Å; C571-R623 PolarHBondContact SG-O 3.49Å; C571-R623 VanDerWaalsContact SG-O 3.4Å; L605-R623 PolarHBondContact O-NH1 2.77Å; L605-R623 VanDerWaalsContact O-NH1 3.11Å; L606-R623 PolarHBondContact O-NH1 3.3Å; D620-R623 WeakPolarHBondContact O-CA 3.47Å; D620-R623 PolarHBondContact O-N 2.91Å; D620-R623 PolarHBondContact OD1-N 3.13Å; D620-R623 VanDerWaalsContact OD1-N 3.12Å; I621-R623 VanDerWaalsContact C-N 3.28Å
624K90.7Very high80.2Confident57 Ų5751.5 Ų51.525%0.24826%0.261CS..  trans-96.6130.9168.3-67170.5174.4-73.90109.5P567 E568 D620 F622 R626P567-K624 HydrophobicContact CB-CB 3.99Å; P567-K624 HydrophobicContact CB-CG 4.33Å; P567-K624 CarbonylContact O-C 3.6Å; P567-K624 WeakPolarHBondContact O-CA 3.14Å; E568-K624 HydrophobicContact CG-CG 3.94Å; E568-K624 WeakPolarHBondContact OE1-CE 3.46Å; E568-K624 IonicContact OE1-NZ 3.71Å; E568-K624 PolarHBondContact OE1-NZ 2.72Å; E568-K624 IonicContact OE2-NZ 2.68Å; E568-K624 PolarHBondContact OE2-NZ 3.5Å; D620-K624 PolarHBondContact N-O 3.04Å; D620-K624 PolarHBondContact OD1-N 3.11Å; F622-K624 VanDerWaalsContact C-N 3.3Å; F622-K624 HydrophobicContact CB-CD 4.41Å; F622-K624 HydrophobicContact CB-CG 4.46Å; K624-R626 PolarHBondContact O-N 3.1Å
625C92.1Very high78.9Confident12 Ų1249.3 Ų49.38%0.08125%0.25CS..EExtended strand (participates in β ladder)trans-67.4125.1171.6-171.70000110.6P567 Q570 C571 C612P567-C625 PolarHBondContact O-N 3.21Å; Q570-C625 HydrophobicContact CB-CB 3.6Å; Q570-C625 HydrophobicContact CG-CB 4.45Å; Q570-C625 VanDerWaalsContact OE1-CB 3.29Å; Q570-C625 PolarHBondContact OE1-SG 3.09Å; C571-C625 PolarHBondContact SG-N 2.97Å; C571-C625 VanDerWaalsContact SG-N 3.41Å; C612-C625 HydrophobicContact CB-CB 3.78Å; C612-C625 WeakPolarHBondContact CB-SG 3.17Å; C612-C625 WeakPolarHBondContact SG-CA 3.37Å; C612-C625 WeakPolarHBondContact SG-CB 3.38Å; C612-C625 CovalentContact SG-SG 2.03Å; C612-C625 PolarHBondContact SG-SG 3.01Å
626R89.4Confident77.9Confident102 Ų10255.8 Ų55.839%0.38528%0.275SS..EExtended strand (participates in β ladder)trans-113.2115.2177.7-57.4-55.4-176.1157.84.7109Y335 G617 Y618 D620 K624 V628Y335-R626 HydrophobicContact CE1-CB 4.43Å; Y335-R626 HydrophobicContact CE1-CG 4.13Å; Y335-R626 HydrophobicContact CE2-CB 4.42Å; Y335-R626 VanDerWaalsContact OH-CB 3.28Å; Y335-R626 WeakPolarHBondContact OH-CB 3.01Å; G617-R626 CarbonylContact C-O 3.6Å; G617-R626 WeakPolarHBondContact CA-O 3.21Å; Y618-R626 PolarHBondContact N-O 2.79Å; Y618-R626 PolarHBondContact O-N 2.89Å; D620-R626 HydrophobicContact CB-CG 4.04Å; D620-R626 IonicContact OD2-CZ 3.73Å; D620-R626 IonicContact OD2-NE 2.63Å; D620-R626 PolarHBondContact OD2-NE 3.09Å; D620-R626 IonicContact OD2-NH2 3.41Å; D620-R626 PolarHBondContact OD2-NH2 3.03Å; K624-R626 PolarHBondContact O-N 3.1Å; R626-V628 PolarHBondContact O-N 3.27Å
627S84Confident76.9Confident88 Ų8853.5 Ų53.562%0.61527%0.273SS*.EExtended strand (participates in β ladder)trans-63.4128.9177.956.50000111.7R616R616-S627 CarbonylContact O-C 3.54Å; R616-S627 VanDerWaalsContact O-CA 3.29Å; R616-S627 WeakPolarHBondContact O-CA 3.45Å
628V76.3Confident76Confident18 Ų1859.5 Ų59.511%0.10930%0.299CS..  trans-94.2108.2171.7178.90000108.3S380 R616 Y618 R626S380-V628 PolarHBondContact OG-O 3.42Å; R616-V628 PolarHBondContact O-N 2.96Å; Y618-V628 HydrophobicContact CD2-CG2 3.57Å; Y618-V628 HydrophobicContact CE2-CG2 3.9Å; R626-V628 PolarHBondContact O-N 3.27Å
629D64.1Low75.1Confident81 Ų8161.9 Ų61.943%0.43331%0.312SS..  trans-111.875.8-179.2-176.447.6000110.5N631 R636D629-N631 PolarHBondContact O-N 2.86Å; D629-R636 IonicContact OD1-CZ 2.66Å; D629-R636 IonicContact OD1-NE 3.64Å; D629-R636 PolarHBondContact OD1-NE 2.85Å; D629-R636 IonicContact OD1-NH2 2.6Å; D629-R636 PolarHBondContact OD1-NH2 3.12Å; D629-R636 IonicContact OD2-CZ 3.03Å; D629-R636 IonicContact OD2-NE 3.49Å; D629-R636 PolarHBondContact OD2-NE 2.65Å; D629-R636 IonicContact OD2-NH1 2.82Å; D629-R636 IonicContact OD2-NH2 2.7Å; D629-R636 PolarHBondContact OD2-NH2 3.49Å
630A62.9Low74.1Confident21 Ų2167.8 Ų67.817%0.17434%0.343CS..  trans-69.4-21.7178.900000112.9A379 G632A379-A630 WeakPolarHBondContact O-CB 2.83Å; A630-G632 PolarHBondContact O-N 3.48Å; A630-G632 VanDerWaalsContact O-N 3.13Å
631N63.9Low73.1Confident44 Ų4473.4 Ų73.424%0.23537%0.368CS..SBendtrans-78100.7-177.8-69.6-43.5000111.3H360 D629 A635H360-N631 PolarHBondContact ND1-OD1 3.17Å; D629-N631 PolarHBondContact O-N 2.86Å; N631-A635 HydrophobicContact CB-CB 4.37Å
632G62.2Low72.3Confident7 Ų777.1 Ų77.17%0.07238%0.382CS..  trans-53.8161.8179.800000114.6A630 L634 A635 R636A630-G632 PolarHBondContact O-N 3.48Å; A630-G632 VanDerWaalsContact O-N 3.13Å; G632-L634 PolarHBondContact O-N 2.75Å; G632-L634 VanDerWaalsContact O-N 3.07Å; G632-A635 WeakPolarHBondContact O-CA 3.29Å; G632-A635 WeakPolarHBondContact O-CB 3.36Å; G632-A635 PolarHBondContact O-N 3.17Å; G632-R636 PolarHBondContact O-N 3.18Å
633P65.2Low71.4Confident90 Ų9074.7 Ų74.758%0.58437%0.372SS*.Hα-helixtrans-58.7-30.8-170.922.4-33.8000113.7L637P633-L637 WeakPolarHBondContact O-CB 3.48Å; P633-L637 PolarHBondContact O-N 3.49Å
634L60.2Low70.4Confident134 Ų13478.1 Ų78.170%0.70239%0.391SS*.Hα-helixtrans-70.4-36.7174.6-173.966000112.7G632 L637 K638G632-L634 PolarHBondContact O-N 2.75Å; G632-L634 VanDerWaalsContact O-N 3.07Å; L634-L637 PolarHBondContact O-N 3.01Å; L634-K638 VanDerWaalsContact O-CB 3.32Å; L634-K638 WeakPolarHBondContact O-CB 3.23Å; L634-K638 PolarHBondContact O-N 2.93Å
635A61.7Low69.4Low6 Ų681.9 Ų81.95%0.0541%0.409CS..Hα-helixtrans-67.7-42175.200000110.7N631 G632 K638 N639 Y769N631-A635 HydrophobicContact CB-CB 4.37Å; G632-A635 WeakPolarHBondContact O-CA 3.29Å; G632-A635 WeakPolarHBondContact O-CB 3.36Å; G632-A635 PolarHBondContact O-N 3.17Å; A635-K638 PolarHBondContact O-N 2.92Å; A635-N639 WeakPolarHBondContact O-CB 3.35Å; A635-N639 VanDerWaalsContact O-CG 3.23Å; A635-N639 PolarHBondContact O-N 3.37Å; A635-N639 PolarHBondContact O-OD1 3.47Å; A635-Y769 HydrophobicContact CB-CE1 3.86Å; A635-Y769 WeakPolarHBondContact CB-OH 3.28Å
636R64.2Low68.2Low141 Ų14184.2 Ų84.253%0.53242%0.423SS..Hα-helixtrans-57.9-49.6170.7-73.4171.7156.4-134.4-12.9112D629 G632 K638 N639 L640D629-R636 IonicContact OD1-CZ 2.66Å; D629-R636 IonicContact OD1-NE 3.64Å; D629-R636 PolarHBondContact OD1-NE 2.85Å; D629-R636 IonicContact OD1-NH2 2.6Å; D629-R636 PolarHBondContact OD1-NH2 3.12Å; D629-R636 IonicContact OD2-CZ 3.03Å; D629-R636 IonicContact OD2-NE 3.49Å; D629-R636 PolarHBondContact OD2-NE 2.65Å; D629-R636 IonicContact OD2-NH1 2.82Å; D629-R636 IonicContact OD2-NH2 2.7Å; D629-R636 PolarHBondContact OD2-NH2 3.49Å; G632-R636 PolarHBondContact O-N 3.18Å; R636-K638 PolarHBondContact O-N 2.82Å; R636-N639 PolarHBondContact O-N 3.31Å; R636-L640 WeakPolarHBondContact O-CB 3.35Å; R636-L640 PolarHBondContact O-N 3.48Å
637L68.6Low67.4Low96 Ų9682.7 Ų82.750%0.50342%0.422SS..Hα-helixtrans-58.5-47.1176.8-165.179.9000111.2P633 L634 N639 L640 F641P633-L637 WeakPolarHBondContact O-CB 3.48Å; P633-L637 PolarHBondContact O-N 3.49Å; L634-L637 PolarHBondContact O-N 3.01Å; L637-N639 PolarHBondContact O-N 3.2Å; L637-L640 PolarHBondContact O-N 3.34Å; L637-F641 HydrophobicContact CD1-CD2 3.8Å; L637-F641 HydrophobicContact CD1-CE2 3.54Å; L637-F641 HydrophobicContact CG-CD2 3.92Å; L637-F641 HydrophobicContact CG-CE2 4.17Å; L637-F641 WeakPolarHBondContact O-CD2 3.3Å; L637-F641 PolarHBondContact O-N 3.47Å
638K69.6Low66.9Low126 Ų12684.7 Ų84.755%0.54842%0.42SS..Hα-helixtrans-58.8-47.9177.7-176.7-170.4173.2-167.20111.4L634 A635 R636 L640 F642L634-K638 VanDerWaalsContact O-CB 3.32Å; L634-K638 WeakPolarHBondContact O-CB 3.23Å; L634-K638 PolarHBondContact O-N 2.93Å; A635-K638 PolarHBondContact O-N 2.92Å; R636-K638 PolarHBondContact O-N 2.82Å; K638-L640 VanDerWaalsContact C-N 3.35Å; K638-L640 PolarHBondContact O-N 2.84Å; K638-F642 HydrophobicContact CG-CD2 4.11Å; K638-F642 WeakPolarHBondContact O-CA 3.29Å; K638-F642 WeakPolarHBondContact O-CB 3.48Å; K638-F642 WeakPolarHBondContact O-CD2 3.24Å; K638-F642 PolarHBondContact O-N 2.87Å
639N67.9Low67.1Low57 Ų5788.1 Ų88.131%0.30544%0.441SS..Hα-helixtrans-70-31.5-178.3-67.7-3.1000112.1A635 R636 L637 N643A635-N639 WeakPolarHBondContact O-CB 3.35Å; A635-N639 VanDerWaalsContact O-CG 3.23Å; A635-N639 PolarHBondContact O-N 3.37Å; A635-N639 PolarHBondContact O-OD1 3.47Å; R636-N639 PolarHBondContact O-N 3.31Å; L637-N639 PolarHBondContact O-N 3.2Å; N639-N643 VanDerWaalsContact O-CB 3.32Å; N639-N643 WeakPolarHBondContact O-CB 3.47Å; N639-N643 PolarHBondContact O-N 3.04Å
640L68.1Low67.7Low124 Ų12489.1 Ų89.165%0.64945%0.446SS*.Hα-helixtrans-70.4-49.1176.5-162.999.5000111.9R636 L637 K638 T646R636-L640 WeakPolarHBondContact O-CB 3.35Å; R636-L640 PolarHBondContact O-N 3.48Å; L637-L640 PolarHBondContact O-N 3.34Å; K638-L640 VanDerWaalsContact C-N 3.35Å; K638-L640 PolarHBondContact O-N 2.84Å; L640-T646 PolarHBondContact O-OG1 2.91Å
641F67.4Low68.4Low126 Ų12691 Ų9155%0.55346%0.458SS*.Hα-helixtrans-82.8-26.9-175-79.8-86.9000114.2L637 L647L637-F641 HydrophobicContact CD1-CD2 3.8Å; L637-F641 HydrophobicContact CD1-CE2 3.54Å; L637-F641 HydrophobicContact CG-CD2 3.92Å; L637-F641 HydrophobicContact CG-CE2 4.17Å; L637-F641 WeakPolarHBondContact O-CD2 3.3Å; L637-F641 PolarHBondContact O-N 3.47Å; F641-L647 WeakPolarHBondContact O-CD2 3.44Å
642F66.2Low69.3Low142 Ų14294.9 Ų94.962%0.62348%0.475SS*.SBendtrans-118.721.3-176-53.7-77000114.2K638 H644 L647K638-F642 HydrophobicContact CG-CD2 4.11Å; K638-F642 WeakPolarHBondContact O-CA 3.29Å; K638-F642 WeakPolarHBondContact O-CB 3.48Å; K638-F642 WeakPolarHBondContact O-CD2 3.24Å; K638-F642 PolarHBondContact O-N 2.87Å; F642-H644 PolarHBondContact O-N 3.06Å; F642-L647 HydrophobicContact CB-CD1 4.29Å; F642-L647 HydrophobicContact CD1-CD1 4.39Å; F642-L647 HydrophobicContact CD1-CD2 4.45Å
643N66.8Low70.3Confident38 Ų38100.2 Ų100.220%0.20349%0.492CS..  trans-60.4135.4164.6178.97.9000108.6N639 E645 T646 L647N639-N643 VanDerWaalsContact O-CB 3.32Å; N639-N643 WeakPolarHBondContact O-CB 3.47Å; N639-N643 PolarHBondContact O-N 3.04Å; N643-E645 PolarHBondContact ND2-OE2 2.93Å; N643-E645 PolarHBondContact O-N 3.07Å; N643-E645 PolarHBondContact OD1-N 3.1Å; N643-T646 HydrophobicContact CB-CG2 4.21Å; N643-T646 PolarHBondContact O-N 2.87Å; N643-T646 PolarHBondContact O-OG1 2.8Å; N643-T646 VanDerWaalsContact O-OG1 3.1Å; N643-L647 WeakPolarHBondContact O-CB 3.28Å; N643-L647 WeakPolarHBondContact O-CG 3.25Å; N643-L647 PolarHBondContact O-N 2.95Å
644H66.6Low71.3Confident131 Ų13198.7 Ų98.761%0.60648%0.481SS*.Hα-helixtrans-62.7-27.9-177.3-156-25.2000112.3F642 K648F642-H644 PolarHBondContact O-N 3.06Å; H644-K648 WeakPolarHBondContact O-CG 3.29Å; H644-K648 PolarHBondContact O-N 2.95Å
645E69.3Low72.4Confident136 Ų13698.9 Ų98.964%0.63648%0.479SS*.Hα-helixtrans-71.5-51.6172.3-64.4173.3153.400111.6N643 L647 K648 T649N643-E645 PolarHBondContact ND2-OE2 2.93Å; N643-E645 PolarHBondContact O-N 3.07Å; N643-E645 PolarHBondContact OD1-N 3.1Å; E645-L647 VanDerWaalsContact C-N 3.28Å; E645-L647 PolarHBondContact O-N 3.25Å; E645-K648 WeakPolarHBondContact O-CB 3.43Å; E645-K648 PolarHBondContact O-N 3.37Å; E645-T649 PolarHBondContact O-N 2.8Å; E645-T649 PolarHBondContact O-OG1 2.79Å; E645-T649 VanDerWaalsContact O-OG1 3.08Å
646T66.7Low73.6Confident60 Ų60104.6 Ų104.637%0.36850%0.504SS..Hα-helixtrans-63.1-36.3-179.559.80000111.7L640 N643 T649 L650L640-T646 PolarHBondContact O-OG1 2.91Å; N643-T646 HydrophobicContact CB-CG2 4.21Å; N643-T646 PolarHBondContact O-N 2.87Å; N643-T646 PolarHBondContact O-OG1 2.8Å; N643-T646 VanDerWaalsContact O-OG1 3.1Å; T646-T649 PolarHBondContact O-N 3.05Å; T646-L650 WeakPolarHBondContact O-CB 3.17Å; T646-L650 PolarHBondContact O-N 2.73Å
647L72.8Confident74.8Confident71 Ų71101 Ų10137%0.37249%0.493SS..Hα-helixtrans-64.8-37.3172.3-71.5174.9000113.1F641 F642 N643 E645 S651F641-L647 WeakPolarHBondContact O-CD2 3.44Å; F642-L647 HydrophobicContact CB-CD1 4.29Å; F642-L647 HydrophobicContact CD1-CD1 4.39Å; F642-L647 HydrophobicContact CD1-CD2 4.45Å; N643-L647 WeakPolarHBondContact O-CB 3.28Å; N643-L647 WeakPolarHBondContact O-CG 3.25Å; N643-L647 PolarHBondContact O-N 2.95Å; E645-L647 VanDerWaalsContact C-N 3.28Å; E645-L647 PolarHBondContact O-N 3.25Å; L647-S651 VanDerWaalsContact O-CB 3.23Å; L647-S651 WeakPolarHBondContact O-CB 3.4Å; L647-S651 PolarHBondContact O-N 2.85Å
648K74Confident75.8Confident129 Ų129104.4 Ų104.456%0.56150%0.499SS*.Hα-helixtrans-67.2-48.5174.4-81.2176.6177.2179.90111.1H644 E645 L650 S651 Q652H644-K648 WeakPolarHBondContact O-CG 3.29Å; H644-K648 PolarHBondContact O-N 2.95Å; E645-K648 WeakPolarHBondContact O-CB 3.43Å; E645-K648 PolarHBondContact O-N 3.37Å; K648-L650 VanDerWaalsContact C-N 3.34Å; K648-L650 PolarHBondContact O-N 3.12Å; K648-S651 PolarHBondContact O-N 3.02Å; K648-Q652 WeakPolarHBondContact O-CG 3.24Å; K648-Q652 PolarHBondContact O-N 3.02Å
649T79.9Confident76.8Confident90 Ų90105 Ų10555%0.55250%0.498SS*.Hα-helixtrans-61.8-41.2177.7-48.30000111.6E645 T646 Q652 W653E645-T649 PolarHBondContact O-N 2.8Å; E645-T649 PolarHBondContact O-OG1 2.79Å; E645-T649 VanDerWaalsContact O-OG1 3.08Å; T646-T649 PolarHBondContact O-N 3.05Å; T649-Q652 PolarHBondContact O-N 3.36Å; T649-W653 WeakPolarHBondContact O-CB 3.33Å; T649-W653 PolarHBondContact O-N 3.35Å
650L77.7Confident77.9Confident102 Ų102103.1 Ų103.153%0.53449%0.491SS..Hα-helixtrans-65.7-42.5175.5-168.678.1000111.5T646 K648 Q652 W653 V654T646-L650 WeakPolarHBondContact O-CB 3.17Å; T646-L650 PolarHBondContact O-N 2.73Å; K648-L650 VanDerWaalsContact C-N 3.34Å; K648-L650 PolarHBondContact O-N 3.12Å; L650-Q652 PolarHBondContact O-N 3.01Å; L650-W653 PolarHBondContact O-N 2.8Å; L650-V654 WeakPolarHBondContact O-CB 3.21Å; L650-V654 VanDerWaalsContact O-CG2 3.3Å; L650-V654 WeakPolarHBondContact O-CG2 3.12Å; L650-V654 PolarHBondContact O-N 3.39Å
651S77.4Confident78.7Confident61 Ų6199.6 Ų99.643%0.42747%0.474SS..Hα-helixtrans-62-42176.1-174.70000112L647 K648 Q655L647-S651 VanDerWaalsContact O-CB 3.23Å; L647-S651 WeakPolarHBondContact O-CB 3.4Å; L647-S651 PolarHBondContact O-N 2.85Å; K648-S651 PolarHBondContact O-N 3.02Å; S651-Q655 VanDerWaalsContact O-CG 3.31Å; S651-Q655 WeakPolarHBondContact O-CG 3.42Å; S651-Q655 PolarHBondContact O-N 3.23Å
652Q81.8Confident79.7Confident126 Ų12697.2 Ų97.259%0.58947%0.47SS*.Hα-helixtrans-64.6-45.4175.1-73.4173.7-3000111.2K648 T649 L650 V654 Q655 E656K648-Q652 WeakPolarHBondContact O-CG 3.24Å; K648-Q652 PolarHBondContact O-N 3.02Å; T649-Q652 PolarHBondContact O-N 3.36Å; L650-Q652 PolarHBondContact O-N 3.01Å; Q652-V654 PolarHBondContact O-N 3.16Å; Q652-Q655 PolarHBondContact O-N 3.35Å; Q652-E656 PolarHBondContact O-N 3.05Å
653W84.6Confident81Confident118 Ų11895.5 Ų95.545%0.44747%0.467SS..Hα-helixtrans-62.3-41.8176.9-176.390.3000112.7T649 L650 Q655 E656 K657 A660 T661T649-W653 WeakPolarHBondContact O-CB 3.33Å; T649-W653 PolarHBondContact O-N 3.35Å; L650-W653 PolarHBondContact O-N 2.8Å; W653-Q655 VanDerWaalsContact C-N 3.33Å; W653-Q655 PolarHBondContact O-N 2.9Å; W653-E656 PolarHBondContact O-N 2.94Å; W653-K657 HydrophobicContact CD2-CB 4.38Å; W653-K657 HydrophobicContact CZ2-CB 4.13Å; W653-K657 HydrophobicContact CZ2-CG 4.48Å; W653-K657 WeakPolarHBondContact O-CA 3.41Å; W653-K657 WeakPolarHBondContact O-CB 3.34Å; W653-K657 PolarHBondContact O-N 3.32Å; W653-A660 HydrophobicContact CH2-CB 4.45Å; W653-T661 WeakPolarHBondContact CZ3-OG1 3Å
654V85.4Confident82.1Confident58 Ų58100.4 Ų100.435%0.35249%0.49SS..Hα-helixtrans-65.2-35.8176.1169.20000111.4L650 Q652 W658 T661L650-V654 WeakPolarHBondContact O-CB 3.21Å; L650-V654 VanDerWaalsContact O-CG2 3.3Å; L650-V654 WeakPolarHBondContact O-CG2 3.12Å; L650-V654 PolarHBondContact O-N 3.39Å; Q652-V654 PolarHBondContact O-N 3.16Å; V654-W658 WeakPolarHBondContact O-CA 3.35Å; V654-W658 WeakPolarHBondContact O-CB 3.41Å; V654-W658 PolarHBondContact O-N 3.47Å; V654-T661 HydrophobicContact CG1-CG2 4.5Å
655Q83.2Confident83.3Confident138 Ų13895.8 Ų95.865%0.64548%0.478SS*.Hα-helixtrans-69.1-43.6174.5-74.7172.8-12.200112S651 Q652 W653S651-Q655 VanDerWaalsContact O-CG 3.31Å; S651-Q655 WeakPolarHBondContact O-CG 3.42Å; S651-Q655 PolarHBondContact O-N 3.23Å; Q652-Q655 PolarHBondContact O-N 3.35Å; W653-Q655 VanDerWaalsContact C-N 3.33Å; W653-Q655 PolarHBondContact O-N 2.9Å
656E87.2Confident84.4Confident126 Ų12693.5 Ų93.559%0.58947%0.469SS*.Hα-helixtrans-73.8-36.6-179.3-157.4-156.7138.500112.9Q652 W653Q652-E656 PolarHBondContact O-N 3.05Å; W653-E656 PolarHBondContact O-N 2.94Å
657K88.5Confident85.7Confident66 Ų6692.1 Ų92.129%0.28747%0.467SS..THydrogen-bonded Turntrans-117.141.4-176.7-50.9-57.4177.1-154.50112.1W653 W659 A660 T661W653-K657 HydrophobicContact CD2-CB 4.38Å; W653-K657 HydrophobicContact CZ2-CB 4.13Å; W653-K657 HydrophobicContact CZ2-CG 4.48Å; W653-K657 WeakPolarHBondContact O-CA 3.41Å; W653-K657 WeakPolarHBondContact O-CB 3.34Å; W653-K657 PolarHBondContact O-N 3.32Å; K657-W659 HydrophobicContact CD-CZ2 4.42Å; K657-W659 PolarHBondContact O-N 2.6Å; K657-A660 HydrophobicContact CB-CB 4.15Å; K657-A660 WeakPolarHBondContact O-CB 3.28Å; K657-A660 PolarHBondContact O-N 3.28Å; K657-T661 PolarHBondContact O-N 3.2Å; K657-T661 VanDerWaalsContact O-N 3.13Å; K657-T661 PolarHBondContact O-OG1 2.87Å
658W89.8Confident86.7Confident168 Ų16894.2 Ų94.264%0.63648%0.478SS*.Hα-helixtrans-54-40.2-179.970.5-94000112.6V654 A660 T661 V662V654-W658 WeakPolarHBondContact O-CA 3.35Å; V654-W658 WeakPolarHBondContact O-CB 3.41Å; V654-W658 PolarHBondContact O-N 3.47Å; W658-A660 PolarHBondContact O-N 2.76Å; W658-T661 WeakPolarHBondContact O-CB 3.21Å; W658-T661 PolarHBondContact O-N 3.45Å; W658-V662 HydrophobicContact CE3-CG2 4.23Å; W658-V662 WeakPolarHBondContact O-CG2 3.31Å; W658-V662 PolarHBondContact O-N 3.1Å
659W91.5Very high87.5Confident137 Ų13793.9 Ų93.952%0.51948%0.481SS..Hα-helixtrans-63.4-38.7178.959.8-92.6000112.4K657 T661 V662 L663K657-W659 HydrophobicContact CD-CZ2 4.42Å; K657-W659 PolarHBondContact O-N 2.6Å; W659-T661 VanDerWaalsContact C-N 3.33Å; W659-V662 PolarHBondContact O-N 2.84Å; W659-L663 HydrophobicContact CE3-CD1 3.98Å; W659-L663 HydrophobicContact CZ3-CD1 4.24Å; W659-L663 WeakPolarHBondContact O-CG 3.49Å; W659-L663 PolarHBondContact O-N 3.03Å
660A90.1Very high88.1Confident19 Ų1995.1 Ų95.116%0.15748%0.484CS..Hα-helixtrans-68.3-37176.200000110.8W653 K657 W658 L663 M664W653-A660 HydrophobicContact CH2-CB 4.45Å; K657-A660 HydrophobicContact CB-CB 4.15Å; K657-A660 WeakPolarHBondContact O-CB 3.28Å; K657-A660 PolarHBondContact O-N 3.28Å; W658-A660 PolarHBondContact O-N 2.76Å; A660-L663 PolarHBondContact O-N 2.86Å; A660-M664 WeakPolarHBondContact O-CB 3.48Å; A660-M664 WeakPolarHBondContact O-CG 3.36Å; A660-M664 PolarHBondContact O-N 3.2Å
661T85Confident88.8Confident50 Ų5095.1 Ų95.131%0.30749%0.488SS..Hα-helixtrans-61.6-43.2174-52.30000111.4W653 V654 K657 W658 W659 M664 G665W653-T661 WeakPolarHBondContact CZ3-OG1 3Å; V654-T661 HydrophobicContact CG1-CG2 4.5Å; K657-T661 PolarHBondContact O-N 3.2Å; K657-T661 VanDerWaalsContact O-N 3.13Å; K657-T661 PolarHBondContact O-OG1 2.87Å; W658-T661 WeakPolarHBondContact O-CB 3.21Å; W658-T661 PolarHBondContact O-N 3.45Å; W659-T661 VanDerWaalsContact C-N 3.33Å; T661-M664 PolarHBondContact O-N 2.86Å; T661-G665 PolarHBondContact O-N 2.73Å
662V90.2Very high89.4Confident76 Ų7696.6 Ų96.646%0.46149%0.489SS..Hα-helixtrans-63.5-46175.1173.10000111.5W658 W659 M664 G665 I666W658-V662 HydrophobicContact CE3-CG2 4.23Å; W658-V662 WeakPolarHBondContact O-CG2 3.31Å; W658-V662 PolarHBondContact O-N 3.1Å; W659-V662 PolarHBondContact O-N 2.84Å; V662-M664 PolarHBondContact O-N 3.01Å; V662-G665 PolarHBondContact O-N 2.63Å; V662-I666 HydrophobicContact CG1-CD1 3.93Å; V662-I666 WeakPolarHBondContact O-CG1 3.32Å; V662-I666 PolarHBondContact O-N 2.87Å
663L93Very high89.8Confident106 Ų10693.3 Ų93.356%0.55548%0.484SS*.Hα-helixtrans-61.5-41.3177-72.2175000112.4W659 A660 I666 G667W659-L663 HydrophobicContact CE3-CD1 3.98Å; W659-L663 HydrophobicContact CZ3-CD1 4.24Å; W659-L663 WeakPolarHBondContact O-CG 3.49Å; W659-L663 PolarHBondContact O-N 3.03Å; A660-L663 PolarHBondContact O-N 2.86Å; L663-I666 PolarHBondContact O-N 3.44Å; L663-G667 PolarHBondContact O-N 2.96Å
664M90.1Very high90Very high140 Ų14093.2 Ų93.269%0.6949%0.492SS*.Hα-helixtrans-62.8-40174.2-75.2-64-65.900112.1A660 T661 V662 G667 L668A660-M664 WeakPolarHBondContact O-CB 3.48Å; A660-M664 WeakPolarHBondContact O-CG 3.36Å; A660-M664 PolarHBondContact O-N 3.2Å; T661-M664 PolarHBondContact O-N 2.86Å; V662-M664 PolarHBondContact O-N 3.01Å; M664-G667 PolarHBondContact O-N 3.08Å; M664-L668 WeakPolarHBondContact O-CB 3.27Å; M664-L668 PolarHBondContact O-N 3.18Å
665G90.4Very high90.1Very high35 Ų3596.5 Ų96.536%0.36150%0.501SS..Hα-helixtrans-62.2-45.2174.200000112.9T661 V662 L668 L669T661-G665 PolarHBondContact O-N 2.73Å; V662-G665 PolarHBondContact O-N 2.63Å; G665-L668 PolarHBondContact O-N 2.77Å; G665-L669 WeakPolarHBondContact O-CG 3.42Å; G665-L669 PolarHBondContact O-N 3.13Å
666I93.5Very high90.3Very high88 Ų8894.9 Ų94.945%0.45150%0.496SS..Hα-helixtrans-63.9-45.3175.7-65.6166.9000110.6V662 L663 L668 L669 L670V662-I666 HydrophobicContact CG1-CD1 3.93Å; V662-I666 WeakPolarHBondContact O-CG1 3.32Å; V662-I666 PolarHBondContact O-N 2.87Å; L663-I666 PolarHBondContact O-N 3.44Å; I666-L668 PolarHBondContact O-N 3.08Å; I666-L669 PolarHBondContact O-N 2.8Å; I666-L670 HydrophobicContact CG2-CD1 4.14Å; I666-L670 WeakPolarHBondContact O-CG 3.41Å; I666-L670 PolarHBondContact O-N 2.85Å
667G93.4Very high90.2Very high30 Ų3098.1 Ų98.131%0.30950%0.503SS..Hα-helixtrans-59-44.1176.700000112.5L663 M664 L670 V671L663-G667 PolarHBondContact O-N 2.96Å; M664-G667 PolarHBondContact O-N 3.08Å; G667-L670 PolarHBondContact O-N 3.33Å; G667-V671 WeakPolarHBondContact O-CG2 3.3Å; G667-V671 PolarHBondContact O-N 2.89Å
668L93.3Very high89.8Confident115 Ų11597.8 Ų97.860%0.60251%0.508SS*.Hα-helixtrans-65.3-39.4176.9-173.4142.6000112.1M664 G665 I666 V671 M672M664-L668 WeakPolarHBondContact O-CB 3.27Å; M664-L668 PolarHBondContact O-N 3.18Å; G665-L668 PolarHBondContact O-N 2.77Å; I666-L668 PolarHBondContact O-N 3.08Å; L668-V671 PolarHBondContact O-N 2.96Å; L668-M672 HydrophobicContact CD2-CG 4.13Å; L668-M672 WeakPolarHBondContact O-CB 3.35Å; L668-M672 VanDerWaalsContact O-CG 3.27Å; L668-M672 WeakPolarHBondContact O-CG 3.34Å; L668-M672 PolarHBondContact O-N 3.36Å
669L92.2Very high89.4Confident122 Ų12291.9 Ų91.964%0.63949%0.492SS*.Hα-helixtrans-63.6-41.3173.5-74.3171.6000112.3G665 I666 M672 A673G665-L669 WeakPolarHBondContact O-CG 3.42Å; G665-L669 PolarHBondContact O-N 3.13Å; I666-L669 PolarHBondContact O-N 2.8Å; L669-M672 PolarHBondContact O-N 3.49Å; L669-A673 WeakPolarHBondContact O-CB 3.45Å; L669-A673 PolarHBondContact O-N 3.22Å
670L92.5Very high88.7Confident116 Ų11689.2 Ų89.261%0.60750%0.499SS*.Hα-helixtrans-65-44.3175.7-71.2172.5000111.9I666 G667 A673 L674I666-L670 HydrophobicContact CG2-CD1 4.14Å; I666-L670 WeakPolarHBondContact O-CG 3.41Å; I666-L670 PolarHBondContact O-N 2.85Å; G667-L670 PolarHBondContact O-N 3.33Å; L670-A673 PolarHBondContact O-N 2.9Å; L670-L674 WeakPolarHBondContact O-CB 3.33Å; L670-L674 PolarHBondContact O-N 2.69Å
671V92.4Very high87.8Confident102 Ų10291.3 Ų91.362%0.61851%0.51SS*.Hα-helixtrans-62.7-43.2175.5170.30000111G667 L668 L674 F675G667-V671 WeakPolarHBondContact O-CG2 3.3Å; G667-V671 PolarHBondContact O-N 2.89Å; L668-V671 PolarHBondContact O-N 2.96Å; V671-L674 PolarHBondContact O-N 2.68Å; V671-F675 VanDerWaalsContact O-CB 3.28Å; V671-F675 WeakPolarHBondContact O-CB 3.4Å; V671-F675 PolarHBondContact O-N 2.79Å
672M89.7Confident86.9Confident92 Ų9291.9 Ų91.945%0.45351%0.509SS..Hα-helixtrans-63.1-43.5175.5-76.9-63.3-6400112.1L668 L669 L674 F675 I676L668-M672 HydrophobicContact CD2-CG 4.13Å; L668-M672 WeakPolarHBondContact O-CB 3.35Å; L668-M672 VanDerWaalsContact O-CG 3.27Å; L668-M672 WeakPolarHBondContact O-CG 3.34Å; L668-M672 PolarHBondContact O-N 3.36Å; L669-M672 PolarHBondContact O-N 3.49Å; M672-L674 VanDerWaalsContact C-N 3.34Å; M672-L674 PolarHBondContact O-N 2.68Å; M672-F675 PolarHBondContact O-N 2.8Å; M672-I676 HydrophobicContact CE-CD1 4.48Å; M672-I676 WeakPolarHBondContact O-CB 3.47Å; M672-I676 WeakPolarHBondContact O-CD1 3Å; M672-I676 WeakPolarHBondContact O-CG1 3.32Å; M672-I676 PolarHBondContact O-N 3.47Å
673A89.7Confident85.8Confident58 Ų5892.6 Ų92.648%0.47951%0.514SS..Hα-helixtrans-62.9-40.7176.300000112.1L669 L670 R677L669-A673 WeakPolarHBondContact O-CB 3.45Å; L669-A673 PolarHBondContact O-N 3.22Å; L670-A673 PolarHBondContact O-N 2.9Å; A673-R677 WeakPolarHBondContact O-CB 3.35Å; A673-R677 PolarHBondContact O-N 3.43Å
674L89.3Confident84.2Confident116 Ų11692.4 Ų92.461%0.60752%0.519SS*.Hα-helixtrans-68.3-44.2177.4-163.8152.6000111.1L670 V671 M672 R677 C678L670-L674 WeakPolarHBondContact O-CB 3.33Å; L670-L674 PolarHBondContact O-N 2.69Å; V671-L674 PolarHBondContact O-N 2.68Å; M672-L674 VanDerWaalsContact C-N 3.34Å; M672-L674 PolarHBondContact O-N 2.68Å; L674-R677 PolarHBondContact O-N 3.39Å; L674-C678 PolarHBondContact O-N 3.08Å; L674-C678 PolarHBondContact O-SG 3.21Å
675F87.7Confident83Confident126 Ų12688.7 Ų88.755%0.55351%0.507SS*.Hα-helixtrans-61-48.3175-177-99.2000111.9V671 M672 R677 C678 C679V671-F675 VanDerWaalsContact O-CB 3.28Å; V671-F675 WeakPolarHBondContact O-CB 3.4Å; V671-F675 PolarHBondContact O-N 2.79Å; M672-F675 PolarHBondContact O-N 2.8Å; F675-R677 VanDerWaalsContact C-N 3.26Å; F675-R677 PolarHBondContact O-N 2.65Å; F675-C678 PolarHBondContact O-N 3.43Å; F675-C679 PolarHBondContact O-N 3.02Å; F675-C679 PolarHBondContact O-SG 3.49Å; F675-C679 VanDerWaalsContact O-SG 3.39Å
676I87Confident81.8Confident104 Ų10494.3 Ų94.353%0.53353%0.534SS..Hα-helixtrans-57.5-40.9174.9-70.5164.6000110.6M672 C679 A680M672-I676 HydrophobicContact CE-CD1 4.48Å; M672-I676 WeakPolarHBondContact O-CB 3.47Å; M672-I676 WeakPolarHBondContact O-CD1 3Å; M672-I676 WeakPolarHBondContact O-CG1 3.32Å; M672-I676 PolarHBondContact O-N 3.47Å; I676-C679 PolarHBondContact O-N 3.4Å; I676-A680 VanDerWaalsContact O-CB 3.28Å; I676-A680 WeakPolarHBondContact O-CB 3.43Å; I676-A680 PolarHBondContact O-N 3.03Å
677R85.2Confident80.5Confident194 Ų19494 Ų9473%0.73253%0.533SS*.Hα-helixtrans-70.4-37.5178.6-167.4163.517883.6-2.3112.7A673 L674 F675 A680 V681A673-R677 WeakPolarHBondContact O-CB 3.35Å; A673-R677 PolarHBondContact O-N 3.43Å; L674-R677 PolarHBondContact O-N 3.39Å; F675-R677 VanDerWaalsContact C-N 3.26Å; F675-R677 PolarHBondContact O-N 2.65Å; R677-A680 PolarHBondContact O-N 3.1Å; R677-V681 WeakPolarHBondContact O-CG2 3Å; R677-V681 PolarHBondContact O-N 2.64Å
678C80.8Confident79.1Confident60 Ų6098.7 Ų98.741%0.40556%0.559SS.*Hα-helixtrans-63.8-47171.3-74.10000111.8L674 F675 A680 V681 H682L674-C678 PolarHBondContact O-N 3.08Å; L674-C678 PolarHBondContact O-SG 3.21Å; F675-C678 PolarHBondContact O-N 3.43Å; C678-A680 VanDerWaalsContact C-N 3.34Å; C678-A680 PolarHBondContact O-N 3.14Å; C678-V681 PolarHBondContact O-N 3.35Å; C678-H682 PolarHBondContact O-CD2 3.32Å; C678-H682 PolarHBondContact O-N 3.21Å
679C80.1Confident77.7Confident43 Ų43104.3 Ų104.329%0.29157%0.572SS.*Hα-helixtrans-60.2-42.7174.2-68.30000111.6F675 I676 V681 H682 T683F675-C679 PolarHBondContact O-N 3.02Å; F675-C679 PolarHBondContact O-SG 3.49Å; F675-C679 VanDerWaalsContact O-SG 3.39Å; I676-C679 PolarHBondContact O-N 3.4Å; C679-V681 PolarHBondContact O-N 2.7Å; C679-V681 VanDerWaalsContact O-N 3.16Å; C679-H682 PolarHBondContact O-N 2.82Å; C679-T683 WeakPolarHBondContact O-CB 3.44Å; C679-T683 PolarHBondContact O-N 2.61Å; C679-T683 PolarHBondContact O-OG1 2.89Å
680A76.2Confident76.3Confident82 Ų82105.2 Ų105.268%0.67857%0.571SS**Hα-helixtrans-61.9-24.4178.500000114.2I676 R677 C678I676-A680 VanDerWaalsContact O-CB 3.28Å; I676-A680 WeakPolarHBondContact O-CB 3.43Å; I676-A680 PolarHBondContact O-N 3.03Å; R677-A680 PolarHBondContact O-N 3.1Å; C678-A680 VanDerWaalsContact C-N 3.34Å; C678-A680 PolarHBondContact O-N 3.14Å
681V72.6Confident74.8Confident63 Ų63105.2 Ų105.238%0.38258%0.577SS.*Hα-helixtrans-91.6-34.1177.91740000112.5R677 C678 C679R677-V681 WeakPolarHBondContact O-CG2 3Å; R677-V681 PolarHBondContact O-N 2.64Å; C678-V681 PolarHBondContact O-N 3.35Å; C679-V681 PolarHBondContact O-N 2.7Å; C679-V681 VanDerWaalsContact O-N 3.16Å
682H66.1Low73.2Confident62 Ų62105.9 Ų105.929%0.28758%0.584SS.*Hα-helixtrans-106.5-12-172.9-63.5-59.5000115.5C678 C679 P684 H694C678-H682 PolarHBondContact O-CD2 3.32Å; C678-H682 PolarHBondContact O-N 3.21Å; C679-H682 PolarHBondContact O-N 2.82Å; H682-P684 VanDerWaalsContact O-CD 3.31Å; H682-P684 WeakPolarHBondContact O-CD 3.17Å; H682-H694 PolarHBondContact ND1-O 2.98Å; H682-H694 VanDerWaalsContact ND1-O 3.08Å
683T66Low71.7Confident90 Ų90103.6 Ų103.655%0.55258%0.58SS**SBendtrans-84.5112.7176.3-52.50000110.1C679 S685C679-T683 WeakPolarHBondContact O-CB 3.44Å; C679-T683 PolarHBondContact O-N 2.61Å; C679-T683 PolarHBondContact O-OG1 2.89Å; T683-S685 PolarHBondContact O-N 2.77Å
684P60.5Low70.2Confident103 Ų103106.9 Ų106.967%0.66959%0.585SS**  trans-65.9127.8178.927.5-34.2000110.5H682 A693H682-P684 VanDerWaalsContact O-CD 3.31Å; H682-P684 WeakPolarHBondContact O-CD 3.17Å; P684-A693 HydrophobicContact CB-CB 4.49Å
685S64.1Low68.9Low62 Ų62103.9 Ų103.943%0.43457%0.574SS.*  trans-89.2139.8178.2990000111.1T683 N687T683-S685 PolarHBondContact O-N 2.77Å; S685-N687 PolarHBondContact O-N 3.25Å; S685-N687 VanDerWaalsContact O-N 3.12Å; S685-N687 PolarHBondContact OG-N 3.29Å
686T64.8Low67.6Low153 Ų153102.9 Ų102.994%0.93957%0.573SS**SBendtrans-71.54.2172.450.60000113.9P688T686-P688 WeakPolarHBondContact O-CD 3.46Å
687N65.9Low66.3Low80 Ų80106.9 Ų106.943%0.42858%0.583SS.*  trans-90.6114.3-179.8-177.1-16.2000110.9S685 R689 K690S685-N687 PolarHBondContact O-N 3.25Å; S685-N687 VanDerWaalsContact O-N 3.12Å; S685-N687 PolarHBondContact OG-N 3.29Å; N687-R689 PolarHBondContact O-N 3.46Å; N687-R689 WeakPolarHBondContact OD1-CB 3.05Å; N687-R689 PolarHBondContact OD1-N 3.06Å; N687-K690 PolarHBondContact O-N 2.04Å
688P64.1Low65.1Low130 Ų130103.5 Ų103.584%0.84458%0.575SS**THydrogen-bonded Turntrans-70.61.7-176.630.2-36.8000114.8T686T686-P688 WeakPolarHBondContact O-CD 3.46Å
689R64Low64Low233 Ų233103.5 Ų103.588%0.87957%0.573SS**THydrogen-bonded Turntrans-992.2176.3-64.1-175.6176.3171.8-0.6114.5N687N687-R689 PolarHBondContact O-N 3.46Å; N687-R689 WeakPolarHBondContact OD1-CB 3.05Å; N687-R689 PolarHBondContact OD1-N 3.06Å
690K63Low63Low141 Ų141108 Ų10861%0.61359%0.594SS**SBendtrans-104.7146.2175.7-74.8-170.1173.6-173.30111.2N687N687-K690 PolarHBondContact O-N 2.04Å
691P61.8Low62.1Low115 Ų115113 Ų11375%0.74760%0.595SS**PPolyproline II helixtrans-60.6151172.326.9-34.4000110.9
692P59Low61.2Low116 Ų116115.8 Ų115.875%0.75360%0.604SS**PPolyproline II helixtrans-63.5147.2-178.526.6-34.6000111.9
693A58.1Low60.7Low45 Ų45117.6 Ų117.637%0.37262%0.621SS.*PPolyproline II helixtrans-67.1138.8177.700000111.2P684P684-A693 HydrophobicContact CB-CB 4.49Å
694H59Low60.2Low127 Ų127117.7 Ų117.759%0.58863%0.625SS**PPolyproline II helixtrans-75.5139.1179.3-71.4-74000111.5H682H682-H694 PolarHBondContact ND1-O 2.98Å; H682-H694 VanDerWaalsContact ND1-O 3.08Å
695S60.2Low60Low53 Ų53117.9 Ų117.937%0.37162%0.624SS.*PPolyproline II helixtrans-72.1139.817779.80000110.9Y697 E698 T699S695-Y697 PolarHBondContact O-N 3.31Å; S695-Y697 VanDerWaalsContact O-N 3.14Å; S695-E698 WeakPolarHBondContact CB-OE2 3.35Å; S695-E698 PolarHBondContact N-OE2 3.21Å; S695-E698 PolarHBondContact O-N 3.44Å; S695-E698 VanDerWaalsContact OG-CD 3.22Å; S695-E698 VanDerWaalsContact OG-CG 3.28Å; S695-E698 WeakPolarHBondContact OG-CG 3.47Å; S695-E698 PolarHBondContact OG-N 2.71Å; S695-E698 PolarHBondContact OG-OE2 3.39Å; S695-T699 PolarHBondContact O-N 2.73Å; S695-T699 PolarHBondContact O-OG1 2.74Å
696I61.1Low59.4Low105 Ų105121.8 Ų121.854%0.53864%0.64SS.*Hα-helixtrans-57.8-31.2-178.9-62.1167.3000111.2L700I696-L700 HydrophobicContact CG2-CD1 4.27Å; I696-L700 PolarHBondContact O-N 2.84Å
697Y60.3Low58.8Low188 Ų188122.2 Ų122.274%0.73764%0.635SS**Hα-helixtrans-72-26.9178.1-78-79.7000114.4S695S695-Y697 PolarHBondContact O-N 3.31Å; S695-Y697 VanDerWaalsContact O-N 3.14Å
698E58.6Low57.7Low123 Ų123129.3 Ų129.358%0.57566%0.656SS**Hα-helixtrans-80-36.3174.5-72.4163.5132.300111.3S695 L700 R701S695-E698 WeakPolarHBondContact CB-OE2 3.35Å; S695-E698 PolarHBondContact N-OE2 3.21Å; S695-E698 PolarHBondContact O-N 3.44Å; S695-E698 VanDerWaalsContact OG-CD 3.22Å; S695-E698 VanDerWaalsContact OG-CG 3.28Å; S695-E698 WeakPolarHBondContact OG-CG 3.47Å; S695-E698 PolarHBondContact OG-N 2.71Å; S695-E698 PolarHBondContact OG-OE2 3.39Å; E698-L700 VanDerWaalsContact C-N 3.26Å; E698-L700 PolarHBondContact O-N 2.77Å; E698-R701 PolarHBondContact O-N 3.41Å
699T58.3Low56.4Low59 Ų59128.2 Ų128.236%0.36265%0.652SS.*Hα-helixtrans-66.1-29.2-179.2-23.70000112.5S695S695-T699 PolarHBondContact O-N 2.73Å; S695-T699 PolarHBondContact O-OG1 2.74Å
700L59.8Low55.5Low137 Ų137122.8 Ų122.872%0.71764%0.644SS**THydrogen-bonded Turntrans-79.9-16.6178.5-74.9165.8000114.5I696 E698I696-L700 HydrophobicContact CG2-CD1 4.27Å; I696-L700 PolarHBondContact O-N 2.84Å; E698-L700 VanDerWaalsContact C-N 3.26Å; E698-L700 PolarHBondContact O-N 2.77Å
701R57.2Low54.5Low188 Ų188121.6 Ų121.671%0.70965%0.651SS**THydrogen-bonded Turntrans-89.5-25.3-176.5-90.1-171.9167.3107.6-3.6114.8E698E698-R701 PolarHBondContact O-N 3.41Å
702H54.2Low53.4Low122 Ų122123.3 Ų123.357%0.56565%0.654SS**  trans-139.177.7-176-62.8-62.6000112.4S704 T705H702-S704 PolarHBondContact O-N 3.32Å; H702-T705 PolarHBondContact O-OG1 3.02Å
703P54Low52.2Low100 Ų100127.9 Ų127.965%0.64966%0.656SS**G310 helixtrans-66.8-13.5178.527.1-34.9000114.1T705P703-T705 PolarHBondContact O-N 3.37Å
704S56.5Low51.1Low91 Ų91129.9 Ų129.964%0.63667%0.667SS**G310 helixtrans-79.1-10.5-174.552.30000115.5H702H702-S704 PolarHBondContact O-N 3.32Å
705T56.5Low50.2Low107 Ų107132.5 Ų132.566%0.65668%0.68SS**G310 helixtrans-85.1-12.5-176.853.90000114.2H702 P703 L707H702-T705 PolarHBondContact O-OG1 3.02Å; P703-T705 PolarHBondContact O-N 3.37Å; T705-L707 PolarHBondContact O-N 3.1Å
706L50.8Low48.9Very low145 Ų145135 Ų13576%0.75970%0.704SS**G310 helixtrans-83.8-1.4-177.6-75.5169000115.1
707L52.8Low47.7Very low161 Ų161133.6 Ų133.684%0.84372%0.716SS**G310 helixtrans-107.7-2.1-175.8-83.7164.5000115.4T705 S709T705-L707 PolarHBondContact O-N 3.1Å; L707-S709 PolarHBondContact O-N 2.28Å
708R42.5Very low46.4Very low230 Ų230136.2 Ų136.287%0.86872%0.724SS**  trans-10073.3-177.3-158.7173-174-178.51.4113.1
709S37.9Very low45.3Very low107 Ų107134.6 Ų134.675%0.74873%0.727SS**  trans-99.7115.4164.4-178.90000110.6L707L707-S709 PolarHBondContact O-N 2.28Å
710T44.8Very low44.2Very low118 Ų118143 Ų14372%0.72475%0.751SS**  trans-147.4114.4159.846.40000109.7
711P40.6Very low43.1Very low117 Ų117144.1 Ų144.176%0.7675%0.753SS**  trans-86.7126.3173.633-31.1000111.1
712N38.4Very low42.1Very low150 Ų150144 Ų14480%0.80275%0.754SS**  trans-169.4144.5172.4-100.4-35.3000107.5
713R35.1Very low41.3Very low213 Ų213144.1 Ų144.180%0.80476%0.755SS**  cis-168151.9-5.9-168.9-178.4166.9174.5-4.7107.8
714S34.8Very low40.5Very low86 Ų86145.8 Ų145.860%0.60175%0.754SS**  trans62144.8149.849.70000123.8
715Q40.6Very low39.8Very low182 Ų182149.1 Ų149.185%0.8576%0.759SS**  trans71121.8156-69.7162-1500117.4
716A32.8Very low39.4Very low105 Ų105148.8 Ų148.887%0.86876%0.759SS**  cis90.7124.736.700000114.3
717G35.3Very low38.8Very low77 Ų77151.9 Ų151.979%0.79476%0.761SS**  trans117.5100.2-173.600000110.7
718R33.5Very low38.3Very low242 Ų242150.9 Ų150.991%0.91375%0.751SS**  cis86.7119.441.6-156-168.3-175.1177.23.6113
719S35.5Very low38.4Very low90 Ų90146 Ų14663%0.62974%0.738SS**  trans95.9126.8155.1-62.60000121.7
720R35.2Very low38.5Very low234 Ų234150.9 Ų150.988%0.88374%0.74SS**  trans71.7153.5141.4-70.6172.6-178.9-178.6-1.3118
721H35.5Very low38.3Very low161 Ų161152.2 Ų152.275%0.74574%0.738SS**  cis171168.1-22.4-142.1-79.7000104.3
722Y36.4Very low38.5Very low187 Ų187157.4 Ų157.473%0.73374%0.744SS**  trans72.1146.5175.8-79.6-115.8000115.2
723E37.2Very low38.4Very low124 Ų124159.8 Ų159.858%0.57974%0.742SS**  cis-169.8145-9170.2132.4102.600110.8
724Q37.7Very low38.9Very low134 Ų134158.8 Ų158.863%0.62675%0.746SS**  trans37156145.2-68.5178.362.600122.2
725Q41.4Very low38.9Very low162 Ų162163.4 Ų163.476%0.75775%0.75SS**  cis-160.4-168.38.4-123.7-163.342.700110.3
726P48.3Very low39Very low100 Ų100166.5 Ų166.565%0.64975%0.754SS**  trans-129.5-169.1-144.642.4-21.2000115.7
727R39.2Very low39.3Very low210 Ų210168.1 Ų168.179%0.79274%0.743SS**  167.6133121.6-95.1-178.5152.9165.71115.8
728H42.2Very low39.4Very low140 Ų140168.3 Ų168.365%0.64873%0.732SS**  trans57.3151.8140.1-62.7-41.5000120.8
729Q43.2Very low39.6Very low128 Ų128165.5 Ų165.560%0.59873%0.73SS**  cis-157.5179.3-5.9-116.5172.790.500107.3
730R41.1Very low39.7Very low208 Ų208164.9 Ų164.979%0.78574%0.737SS**  cis-144.3-129.214-147.3162.7-157.71792.5112.7
731H41.1Very low40Very low147 Ų147162.1 Ų162.168%0.68174%0.74SS**  trans-127.8162.7-172.4-72.8-69.1000110.4
732Y43.3Very low40Very low226 Ų226158 Ų15889%0.88674%0.74SS**  -150.3159.463.6-99.8-90.8000117.1
733R37.1Very low40.2Very low200 Ų200153.6 Ų153.676%0.75574%0.743SS**  trans-95.7163.1-178.3-83.4172.9162.5166.3-5.1111.7
734H45.5Very low40.2Very low192 Ų192156.4 Ų156.489%0.88976%0.761SS**  -154.9154.3110.8-105.3-75.4000111.8
735R36Very low40.3Very low182 Ų182153.9 Ų153.969%0.68777%0.771SS**  trans-157.6147.4-165.1-174.5-167.5-163.9-170.89.4108.1
736R41.8Very low40Very low248 Ų248158.2 Ų158.294%0.93678%0.781SS**  trans-157.6141.7154.1-112.1171.3-164.1-165.93.3113.3
737H38Very low39.7Very low138 Ų138159.2 Ų159.264%0.63979%0.79SS**  trans-91-171.9169.3-74.2-120.4000108.8
738S39.1Very low39.5Very low81 Ų81160.6 Ų160.657%0.56680%0.795SS**  cis-159.21709.9-132.40000112.7
739E36.7Very low39.5Very low184 Ų184158.9 Ų158.986%0.8680%0.799SS**  trans14.1150.1144.7-63150.7136.500123
740G38.9Very low39.3Very low76 Ų76163 Ų16378%0.78481%0.809SS**  trans165.3114159.800000115.5
741D40.3Very low39.3Very low177 Ų177158.9 Ų158.995%0.94780%0.803SS**  trans-52.9165.3-176.7-61.9-67.5000119.6
742G35.1Very low39.1Very low73 Ų73158.7 Ų158.775%0.75381%0.807SS**  137.8124.5129.900000120.6
743A41.1Very low38.6Very low95 Ų95156.1 Ų156.179%0.78580%0.803SS**  trans69.195.5145.900000122.3
744L36.4Very low38.6Very low184 Ų184153 Ų15396%0.96381%0.805SS**  34.7115117.9-69.5160.4000120.4
745G40.7Very low38.1Very low81 Ų81149.2 Ų149.284%0.83580%0.801SS**  trans-160.7100.9161.700000113.2
746R36Very low37.9Very low253 Ų253144.3 Ų144.396%0.95581%0.806SS**  trans-76.7135176.7-77.4172.6163.9169.7-5.2111.5
747S40.5Very low37.5Very low121 Ų121144.4 Ų144.485%0.84681%0.808SS**  -160.2154123.5-156.40000114
748R36.7Very low37.3Very low239 Ų239143.2 Ų143.290%0.90282%0.816SS**  trans-71.5146.8-172.4-63.1156.3162.1159.2-8.5113.1
749S41.1Very low37Very low103 Ų103143.9 Ų143.972%0.7283%0.826SS**  -174.7140.8102.3-146.60000113.4
750R39.3Very low37.1Very low214 Ų214144.7 Ų144.781%0.80882%0.821SS**  trans25.7142.3138.6-68.9-174.2158.8149.6-4.6120.7
751D40.1Very low37.1Very low123 Ų123147 Ų14766%0.65882%0.823SS**  cis-160.1155.62.3-97.6-34.1000111.7
752N37Very low36.9Very low143 Ų143146 Ų14677%0.76581%0.812SS**  trans42.1120.1153.1-69.5-15.7000125.4
753Q33.6Very low37.3Very low172 Ų172145.7 Ų145.780%0.80480%0.802SS**  trans-23.4141.2144.1-60.8166.6-27.900118.5
754V37.5Very low37.4Very low134 Ų134146.7 Ų146.781%0.81279%0.794SS**  -174.4103.5127.6165.10000105.4
755S34Very low37.7Very low113 Ų113139.5 Ų139.579%0.7976%0.759SS**  6711077.6-600000115.9
756G31.9Very low38.3Very low78 Ų78138 Ų13880%0.80473%0.734SS**  trans104.578.6151.800000118.8S758G756-S758 PolarHBondContact O-N 3.2Å
757Y33.2Very low38.9Very low250 Ų250130.4 Ų130.498%0.9872%0.718SS**  trans-75.5111.2160.2-95.2-94.7000110.4
758S34.7Very low39.4Very low113 Ų113125.7 Ų125.779%0.7968%0.684SS**  trans-105.9130.2169.2-170.60000110.4G756G756-S758 PolarHBondContact O-N 3.2Å
759A32.7Very low40Very low96 Ų96119 Ų11979%0.79366%0.659SS**PPolyproline II helixtrans-73.1129.4-175.400000111.5
760R38.4Very low39.8Very low200 Ų200114.6 Ų114.676%0.75563%0.629SS**PPolyproline II helixtrans-77.9144.2173.7-71.1-175.9175.1-160.6-3.5110.6
761P38.6Very low39.5Very low126 Ų126107.4 Ų107.482%0.81861%0.611SS**PPolyproline II helixtrans-65.8141.5-179.6-17.430.8000112
762H36.6Very low39.1Very low156 Ų156104.7 Ų104.772%0.72261%0.606SS**PPolyproline II helixtrans-71.4131.5166.5-71.7-98.1000109.4
763A43.5Very low38.8Very low65 Ų65104.1 Ų104.154%0.53761%0.608SS.*  trans-121.9104.9172.200000108.2
764D43.1Very low38.7Very low116 Ų116101.7 Ų101.762%0.6261%0.61SS**PPolyproline II helixtrans-69.2146.3168.7-62-39.9000109.1S315S315-D764 WeakPolarHBondContact CB-OD1 3.26Å
765P43.7Very low38.3Very low34 Ų3498.6 Ų98.622%0.22160%0.604CS.*PPolyproline II helixtrans-62.9134.9177.126.3-32.1000109.6Y314 L325Y314-P765 HydrophobicContact CD1-CB 3.88Å; Y314-P765 HydrophobicContact CD1-CG 4.26Å; Y314-P765 HydrophobicContact CE1-CB 4.32Å; Y314-P765 HydrophobicContact CG-CB 4.45Å; L325-P765 HydrophobicContact CD1-CB 4.11Å
766P51.5Low38Very low49 Ų49102.4 Ų102.432%0.31861%0.612SS.*PPolyproline II helixtrans-61.7136.117427.9-33.6000108.5W295 T303W295-P766 WeakPolarHBondContact CZ3-O 3.44Å; T303-P766 HydrophobicContact CG2-CG 4.35Å
767P49.4Very low37.9Very low94 Ų94101.9 Ų101.961%0.6161%0.607SS**PPolyproline II helixtrans-59.4143-178.125-34.3000110.8
768P50.4Low37.8Very low21 Ų2195.8 Ų95.814%0.13660%0.598CS.*PPolyproline II helixtrans-63.1142.4173.130.8-34000108.6L264 L293 W295 S770L264-P768 HydrophobicContact CD2-CB 4.04Å; L293-P768 HydrophobicContact CD1-CB 4.14Å; L293-P768 HydrophobicContact CD2-CB 4.05Å; L293-P768 HydrophobicContact CD2-CG 4.3Å; L293-P768 HydrophobicContact CG-CB 4.14Å; W295-P768 HydrophobicContact CE3-CB 4.21Å; W295-P768 HydrophobicContact CH2-CG 4.3Å; W295-P768 HydrophobicContact CZ3-CB 4.17Å; W295-P768 HydrophobicContact CZ3-CG 4.22Å; P768-S770 PolarHBondContact O-N 2.99Å
769Y49.3Very low37.7Very low98 Ų9896.6 Ų96.638%0.38460%0.6SS.*SBendtrans-8347.5-164.8-129.3-90.1000114.1A635A635-Y769 HydrophobicContact CB-CE1 3.86Å; A635-Y769 WeakPolarHBondContact CB-OH 3.28Å
770S38.3Very low37.8Very low12 Ų12103.9 Ų103.98%0.08461%0.607CS.*  trans-145.884.6160.674.60000109.6L293 P768 A772L293-S770 WeakPolarHBondContact CD1-OG 3.3Å; L293-S770 WeakPolarHBondContact CD2-OG 3.38Å; P768-S770 PolarHBondContact O-N 2.99Å; S770-A772 VanDerWaalsContact C-N 3.26Å; S770-A772 PolarHBondContact O-N 3.04Å
771S31.4Very low37.6Very low62 Ų6297.8 Ų97.843%0.43461%0.607SS.*  trans-77.277.5-179.9-10.90000110.8V773S771-V773 PolarHBondContact O-N 2.9Å
772A32Very low37.2Very low67 Ų67101.3 Ų101.355%0.55461%0.612SS**  trans-58.3134.4169.700000110.1S770 S774S770-A772 VanDerWaalsContact C-N 3.26Å; S770-A772 PolarHBondContact O-N 3.04Å; A772-S774 PolarHBondContact O-N 3.24Å
773V31.2Very low37.2Very low131 Ų131105.5 Ų105.579%0.79462%0.622SS**  trans-75.2111.6-172.1176.70000111.3S771 G775S771-V773 PolarHBondContact O-N 2.9Å; V773-G775 PolarHBondContact O-N 2.97Å
774S31.4Very low36.9Very low121 Ų121112.2 Ų112.285%0.84664%0.639SS**  trans-75.8101.6163.1-69.80000111.1A772A772-S774 PolarHBondContact O-N 3.24Å
775G29.1Very low36.4Very low68 Ų68116.3 Ų116.370%0.70165%0.654SS**  trans54.390.3146.800000119.9V773V773-G775 PolarHBondContact O-N 2.97Å
776M28Very low36.1Very low193 Ų193126.1 Ų126.195%0.95169%0.687SS**  trans-137.583.9146.4-79.5-162.1171.400111.1
777G29.3Very low35.3Very low68 Ų68133.2 Ų133.270%0.70171%0.712SS**PPolyproline II helixtrans-82149.8160.900000110.7
778P31.8Very low34.9Very low122 Ų122138 Ų13879%0.79273%0.726SS**PPolyproline II helixtrans-68.7152.7-176.829.1-35.4000112.1R780P778-R780 PolarHBondContact O-N 3.31Å
779P32.8Very low34.3Very low129 Ų129148.1 Ų148.184%0.83876%0.761SS**PPolyproline II helixtrans-66.9122.8-175.627.2-34.3000111.4G781P779-G781 PolarHBondContact O-N 2.88Å; P779-G781 VanDerWaalsContact O-N 3.08Å
780R33.6Very low33.7Very low249 Ų249148.5 Ų148.594%0.9478%0.778SS**  trans-65.9107.7171.4-79.8-176.2172.5177.4-1.5109.7P778 H782P778-R780 PolarHBondContact O-N 3.31Å; R780-H782 PolarHBondContact O-N 2.93Å
781G33.8Very low33.7Very low73 Ų73159.8 Ų159.875%0.75382%0.819SS**  trans-63.4131.8175.400000112.4P779 R783P779-G781 PolarHBondContact O-N 2.88Å; P779-G781 VanDerWaalsContact O-N 3.08Å; G781-R783 PolarHBondContact O-N 3.19Å
782H31.5Very low34Very low199 Ų199168.3 Ų168.392%0.92184%0.842SS**  trans-60.2125.3172.9-72.1-78.8000111.4R780R780-H782 PolarHBondContact O-N 2.93Å
783R36.1Very low34.5Very low245 Ų245170.8 Ų170.893%0.92585%0.852SS**  trans-135.2127.8158.5-136.2172.1-175.1174.10.9111.1G781G781-R783 PolarHBondContact O-N 3.19Å
784K38Very low34.8Very low206 Ų206169 Ų16990%0.89685%0.852SS**  trans-69.9129.3-167.8-64.5172.8176.2176.90111.4R786K784-R786 PolarHBondContact O-N 3.09Å
785H32.1Very low35.2Very low201 Ų201167.7 Ų167.793%0.93185%0.848SS**  trans-66.2126.4162.8-85.8-85.2000110.2
786R37.6Very low35.7Very low241 Ų241171.9 Ų171.991%0.90985%0.854SS**  trans-118.2115.5162.6-159.7173.8-174.11760.9107.8K784K784-R786 PolarHBondContact O-N 3.09Å
787K34Very low36.2Very low198 Ų198167.6 Ų167.686%0.86184%0.843SS**  trans-61.8141.4179.3-63.3174.1176.2177.60110.2
788H41.4Very low36.8Very low193 Ų193174 Ų17489%0.89486%0.858SS**  trans-149.8160.9143.1-111.7-80.5000112.1
789R38.1Very low37.3Very low234 Ų234175.5 Ų175.588%0.88385%0.854SS**  trans-81.9161.1-157.4-88.7172.4158.6170.1-8.4115.8
790S36.2Very low37.5Very low106 Ų106176.8 Ų176.874%0.74185%0.85SS**  trans-48.5150.2168.256.30000117.2
791R38.3Very low38.1Very low249 Ų249175.9 Ų175.994%0.9485%0.847SS**  -163.9138122.6-104.8168.1-177.7-173.4-1.1111.5
792R38.3Very low38.5Very low242 Ų242177.5 Ų177.591%0.91385%0.847SS**  trans-86.5169.9159.9-98.2-176-177.8-1721.2107.9
793P41.5Very low39.2Very low119 Ų119179.5 Ų179.577%0.77386%0.864SS**  cis-156.4179.843.344.8-23.1000120.4
794A38Very low39.4Very low94 Ų94176.2 Ų176.278%0.77786%0.861SS**  trans67.1147.6140.200000124.3
795A39.2Very low39.4Very low93 Ų93174.6 Ų174.677%0.76986%0.859SS**  trans64.6148.9167.700000117.3
796D40.8Very low39.8Very low156 Ų156173.2 Ų173.283%0.83486%0.855SS**  cis-143.7167.811.1-139.1-26.2000113.4
797S37.4Very low40Very low103 Ų103169.2 Ų169.272%0.7285%0.852SS**  trans-107.8143.1-176.7490000113.3
798M42.6Very low40.4Very low203 Ų203167.4 Ų167.4100%185%0.852SS**  trans-151.6159.5154.8-128.3174.5-176.300112.4
799E41.5Very low40.3Very low153 Ų153165.7 Ų165.772%0.71585%0.849SS**  trans-139.7154.4-141.7169.6175.8141.400112.7
800M38.5Very low40.4Very low155 Ų155160.8 Ų160.876%0.76485%0.846SS**  trans65.8155.8170-79.8173.2-162.500116.1
801R46.3Very low40.8Very low230 Ų230165 Ų16587%0.86886%0.855SS**  cis-149.5159.229.6-144.9168.3-161.5174.53.3112.5
802S41.5Very low41Very low107 Ų107158 Ų15875%0.74885%0.847SS**  trans-75.5146.4178.650.30000114.5
803N46.5Very low41.2Very low241 Ų241150.4 Ų150.4100%1.28984%0.841SS**  trans-145.70136.7-113.78.1000107.7

Retrieved 803 of 803 residues in 584.5 ms (Link to these results)

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