A0A087WQY3_MOUSE Loading...

Hexosyltransferase

AlphaFold DB , UniProt , Accession A0A087WQY3, Species MOUSE (Mus musculus, Mouse), Gene B3gnt7, Length 155 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
1M88.8Confident95Very high96 Ų9654.2 Ų54.247%0.47334%0.335SS..  0129.40-174.116355.800106.1L3 N4 Q84 Y108M1-L3 VanDerWaalsContact CG-O 3.29Å; M1-L3 WeakPolarHBondContact CG-O 3.43Å; M1-N4 HydrophobicContact CE-CB 3.55Å; M1-N4 WeakPolarHBondContact CE-ND2 3.26Å; M1-N4 WeakPolarHBondContact CE-OD1 3.38Å; M1-N4 HydrophobicContact CG-CB 4.1Å; M1-N4 HydrophobicContact SD-CB 3.79Å; M1-Q84 CarbonylContact C-O 3.55Å; M1-Y108 HydrophobicContact CE-CE2 4.2Å
2L96.1Very high95Very high81 Ų8159.2 Ų59.242%0.42436%0.358SS..  trans-98.5-41.9-173.5-61.8176.9000111.4T58 Q84 D86L2-T58 HydrophobicContact CD1-CG2 3.75Å; L2-Q84 HydrophobicContact CB-CB 4.27Å; L2-Q84 HydrophobicContact CB-CG 4.33Å; L2-Q84 HydrophobicContact CD1-CG 4.29Å; L2-Q84 PolarHBondContact N-O 3.16Å; L2-D86 HydrophobicContact CD1-CB 4.02Å; L2-D86 HydrophobicContact CD2-CB 4.14Å; L2-D86 HydrophobicContact CG-CB 4.03Å
3L97.7Very high95.1Very high26 Ų2655.2 Ų55.214%0.13633%0.334CS..BIsolated β-bridgetrans-127.1139.3175.3-58.8173.2000108.5M1 L72 D76 I82 Q84M1-L3 VanDerWaalsContact CG-O 3.29Å; M1-L3 WeakPolarHBondContact CG-O 3.43Å; L3-L72 HydrophobicContact CD1-CD2 3.77Å; L3-L72 HydrophobicContact CD1-CG 4.11Å; L3-D76 HydrophobicContact CD1-CB 4.03Å; L3-I82 HydrophobicContact CD1-CG2 3.92Å; L3-Q84 HydrophobicContact CB-CB 3.82Å; L3-Q84 HydrophobicContact CD1-CB 4.01Å; L3-Q84 HydrophobicContact CG-CB 3.99Å; L3-Q84 PolarHBondContact N-O 2.95Å; L3-Q84 PolarHBondContact O-N 2.72Å; L3-Q84 VanDerWaalsContact O-N 3.16Å
4N98.1Very high95.1Very high50 Ų5052.8 Ų52.827%0.26732%0.316SS..  trans-154.3136-169.5-175.932.9000111.7M1 W104M1-N4 HydrophobicContact CE-CB 3.55Å; M1-N4 WeakPolarHBondContact CE-ND2 3.26Å; M1-N4 WeakPolarHBondContact CE-OD1 3.38Å; M1-N4 HydrophobicContact CG-CB 4.1Å; M1-N4 HydrophobicContact SD-CB 3.79Å; N4-W104 PolarHBondContact OD1-NE1 3.1Å
5H97.6Very high95.2Very high13 Ų1349.5 Ų49.56%0.0630%0.296CS..  trans-133.667.6-177.4-64.5-65.4000113E7 K8 D76 A80 I82 L83 W104H5-E7 VanDerWaalsContact C-OE2 3.22Å; H5-E7 VanDerWaalsContact CA-OE2 3.3Å; H5-E7 WeakPolarHBondContact CA-OE2 3.17Å; H5-E7 WeakPolarHBondContact CB-OE1 3.04Å; H5-E7 IonicContact CE1-OE1 2.6Å; H5-E7 IonicContact CG-OE1 3.68Å; H5-E7 IonicContact ND1-OE1 2.85Å; H5-E7 PolarHBondContact ND1-OE1 3.18Å; H5-E7 PolarHBondContact O-N 3.08Å; H5-K8 HydrophobicContact CB-CG 3.85Å; H5-K8 WeakPolarHBondContact O-CB 3.45Å; H5-K8 PolarHBondContact O-N 3.34Å; H5-K8 VanDerWaalsContact O-N 3.11Å; H5-D76 IonicContact CD2-OD1 2.6Å; H5-D76 IonicContact CE1-OD1 3.12Å; H5-D76 IonicContact CE1-OD2 2.72Å; H5-D76 IonicContact NE2-OD1 3.82Å; H5-D76 PolarHBondContact NE2-OD1 3.16Å; H5-D76 IonicContact NE2-OD2 2.78Å; H5-A80 VanDerWaalsContact CD2-C 3.46Å; H5-A80 PolarHBondContact CD2-O 2.64Å; H5-A80 WeakPolarHBondContact CE1-CA 3.25Å; H5-A80 PolarHBondContact ND1-O 2.6Å; H5-I82 PolarHBondContact CD2-N 2.94Å; H5-I82 PolarHBondContact CD2-O 2.98Å; H5-I82 PolarHBondContact NE2-O 2.76Å; H5-L83 HydrophobicContact CB-CD2 4.39Å; H5-W104 WeakPolarHBondContact O-CZ2 3.41Å
6P96.4Very high95.4Very high51 Ų5146.4 Ų46.433%0.33128%0.278SS..G310 helixtrans-60-26.3178.128-36.3000112.8K8 C9 Y108P6-K8 PolarHBondContact O-N 3.44Å; P6-C9 PolarHBondContact O-N 3.18Å; P6-Y108 HydrophobicContact CB-CD1 3.53Å; P6-Y108 HydrophobicContact CB-CE1 3.95Å; P6-Y108 HydrophobicContact CB-CG 4.12Å
7E95.9Very high95.5Very high97 Ų9744.1 Ų44.145%0.45326%0.264SS..G310 helixtrans-62.8-20.8176.270-77.4-178.600113.7H5 C9 A10H5-E7 VanDerWaalsContact C-OE2 3.22Å; H5-E7 VanDerWaalsContact CA-OE2 3.3Å; H5-E7 WeakPolarHBondContact CA-OE2 3.17Å; H5-E7 WeakPolarHBondContact CB-OE1 3.04Å; H5-E7 IonicContact CE1-OE1 2.6Å; H5-E7 IonicContact CG-OE1 3.68Å; H5-E7 IonicContact ND1-OE1 2.85Å; H5-E7 PolarHBondContact ND1-OE1 3.18Å; H5-E7 PolarHBondContact O-N 3.08Å; E7-C9 PolarHBondContact O-N 3.1Å; E7-C9 VanDerWaalsContact O-N 3.16Å; E7-A10 VanDerWaalsContact O-CB 3.25Å; E7-A10 WeakPolarHBondContact O-CB 3.33Å; E7-A10 PolarHBondContact O-N 3.27Å
8K95.4Very high95.7Very high21 Ų2141.7 Ų41.79%0.09125%0.249CC..G310 helixtrans-64.7-17.2175.3-75.2-78.2-175.6174.70113H5 P6 E39 R51 L53 A80H5-K8 HydrophobicContact CB-CG 3.85Å; H5-K8 WeakPolarHBondContact O-CB 3.45Å; H5-K8 PolarHBondContact O-N 3.34Å; H5-K8 VanDerWaalsContact O-N 3.11Å; P6-K8 PolarHBondContact O-N 3.44Å; K8-E39 IonicContact NZ-OE1 3.64Å; K8-E39 PolarHBondContact NZ-OE1 2.99Å; K8-E39 IonicContact NZ-OE2 2.84Å; K8-E39 PolarHBondContact NZ-OE2 3.49Å; K8-R51 HydrophobicContact CD-CB 4.41Å; K8-R51 WeakPolarHBondContact O-CG 3.45Å; K8-L53 HydrophobicContact CB-CD2 4.08Å; K8-L53 HydrophobicContact CG-CD2 3.86Å; K8-A80 WeakPolarHBondContact CE-O 3.28Å
9C95Very high95.9Very high21 Ų2139.5 Ų39.514%0.14224%0.236CC..G310 helixtrans-107.712.5174.1-66.30000113.1P6 E7 Y108 C109P6-C9 PolarHBondContact O-N 3.18Å; E7-C9 PolarHBondContact O-N 3.1Å; E7-C9 VanDerWaalsContact O-N 3.16Å; C9-Y108 WeakPolarHBondContact CB-O 3.29Å; C9-C109 HydrophobicContact CB-CB 3.74Å; C9-C109 WeakPolarHBondContact CB-SG 3.43Å; C9-C109 WeakPolarHBondContact SG-CB 3.32Å; C9-C109 CovalentContact SG-SG 2.01Å; C9-C109 PolarHBondContact SG-SG 3.07Å
10A92.2Very high96Very high65 Ų6539.4 Ų39.454%0.53723%0.233SC..SBendtrans-76.8139.1172.400000111.1E7E7-A10 VanDerWaalsContact O-CB 3.25Å; E7-A10 WeakPolarHBondContact O-CB 3.33Å; E7-A10 PolarHBondContact O-N 3.27Å
11G91.3Very high96.1Very high75 Ų7537.6 Ų37.677%0.77322%0.222SC*.SBendtrans84.8-158-18000000113.3V13G11-V13 PolarHBondContact O-N 3.07Å
12D95Very high96.4Very high114 Ų11435.5 Ų35.561%0.6122%0.215SC*.  trans-88.397.1178.5-177.219.4000109.7G48 A49D12-G48 CarbonylContact O-C 3.22Å; D12-G48 VanDerWaalsContact O-CA 3.3Å; D12-G48 WeakPolarHBondContact O-CA 3.33Å; D12-G48 VanDerWaalsContact OD2-CA 3.31Å; D12-G48 WeakPolarHBondContact OD2-CA 3.4Å; D12-G48 PolarHBondContact OD2-N 3.48Å; D12-A49 PolarHBondContact O-N 2.8Å
13V96.6Very high96.3Very high7 Ų732.2 Ų32.24%0.04220%0.197CC..EExtended strand (participates in β ladder)trans-105.2114.4176.5178.30000108.6G11 L16 A49 R51 V112 P113G11-V13 PolarHBondContact O-N 3.07Å; V13-L16 HydrophobicContact CG1-CD2 4.09Å; V13-L16 HydrophobicContact CG1-CG 4.46Å; V13-A49 CarbonylContact C-O 3.55Å; V13-R51 HydrophobicContact CG1-CG 4.23Å; V13-R51 HydrophobicContact CG2-CG 4.25Å; V13-V112 HydrophobicContact CB-CG2 4.21Å; V13-V112 HydrophobicContact CG1-CG2 4.03Å; V13-P113 WeakPolarHBondContact O-CD 3.47Å
14Y95.9Very high96.1Very high22 Ų2234.4 Ų34.49%0.08621%0.212CC..EExtended strand (participates in β ladder)trans-79.5-35.1178.2178.7-111.7000112.3A43 R47 G48 A49 P113 F114 L130 L133Y14-A43 HydrophobicContact CD1-CB 3.54Å; Y14-A43 HydrophobicContact CE1-CB 4.15Å; Y14-A43 HydrophobicContact CG-CB 4.21Å; Y14-R47 HydrophobicContact CD1-CB 4.34Å; Y14-R47 HydrophobicContact CD2-CB 3.98Å; Y14-R47 HydrophobicContact CD2-CG 4.22Å; Y14-R47 HydrophobicContact CE2-CB 4.34Å; Y14-R47 HydrophobicContact CE2-CG 4.11Å; Y14-R47 HydrophobicContact CG-CB 3.97Å; Y14-R47 VanDerWaalsContact CZ-CD 3.45Å; Y14-R47 PolarHBondContact OH-NH1 2.67Å; Y14-G48 WeakPolarHBondContact CB-O 3.49Å; Y14-A49 PolarHBondContact N-O 3.4Å; Y14-P113 HydrophobicContact CD2-CG 4.33Å; Y14-P113 WeakPolarHBondContact O-CD 3.33Å; Y14-F114 HydrophobicContact CD2-CD2 4.42Å; Y14-F114 HydrophobicContact CE1-CD2 4.14Å; Y14-F114 AromaticContact CE2-CD2 3.79Å; Y14-F114 HydrophobicContact CE2-CD2 3.79Å; Y14-F114 AromaticContact CE2-CE2 3.68Å; Y14-F114 HydrophobicContact CE2-CE2 3.68Å; Y14-F114 AromaticContact CZ-CD2 3.63Å; Y14-F114 AromaticContact CZ-CE2 3.62Å; Y14-F114 PolarHBondContact O-N 3.42Å; Y14-F114 WeakPolarHBondContact OH-CE2 3.49Å; Y14-L130 HydrophobicContact CD1-CD2 4.26Å; Y14-L130 HydrophobicContact CE1-CD2 4.02Å; Y14-L133 PolarHBondContact OH-O 3.39Å
15M96.1Very high96.1Very high4 Ų434.9 Ų34.92%0.0221%0.212CC..EExtended strand (participates in β ladder)trans-152.8139.3-172.7-176.5178.2177.400113V17 A49 V50 R51 F114 F116 L129 L130 L133M15-V17 HydrophobicContact CE-CG2 4.35Å; M15-A49 PolarHBondContact N-O 2.76Å; M15-V50 HydrophobicContact CB-CG1 4.35Å; M15-V50 HydrophobicContact CB-CG2 4.25Å; M15-V50 WeakPolarHBondContact O-CA 3.41Å; M15-R51 PolarHBondContact O-N 3.45Å; M15-F114 VanDerWaalsContact CA-O 3.28Å; M15-F114 WeakPolarHBondContact CA-O 3.46Å; M15-F114 HydrophobicContact CB-CB 4.43Å; M15-F114 HydrophobicContact CG-CB 4.22Å; M15-F116 HydrophobicContact CE-CB 3.16Å; M15-F116 HydrophobicContact CE-CG 4.24Å; M15-L129 HydrophobicContact CE-CD2 3.33Å; M15-L129 HydrophobicContact CE-CG 3.86Å; M15-L129 HydrophobicContact SD-CD2 4.44Å; M15-L130 HydrophobicContact SD-CD2 4.03Å; M15-L133 HydrophobicContact CE-CD1 4.29Å; M15-L133 HydrophobicContact SD-CD1 3.78Å
16L97.9Very high96Very high0 Ų037.8 Ų37.80%023%0.226CC..EExtended strand (participates in β ladder)trans-103129.3166.1-66.4174.7000110.8V13 V18 R51 L53 L105 C109 V112 F114 V115 F116V13-L16 HydrophobicContact CG1-CD2 4.09Å; V13-L16 HydrophobicContact CG1-CG 4.46Å; L16-V18 HydrophobicContact CB-CG2 3.93Å; L16-R51 CarbonylContact C-O 3.52Å; L16-R51 WeakPolarHBondContact CA-O 3.24Å; L16-R51 HydrophobicContact CD2-CB 3.92Å; L16-L53 HydrophobicContact CD1-CD1 4.41Å; L16-L53 HydrophobicContact CD2-CD1 4.14Å; L16-L105 HydrophobicContact CD1-CD1 3.62Å; L16-C109 HydrophobicContact CD1-CB 4.23Å; L16-V112 HydrophobicContact CB-CG1 4.47Å; L16-V112 HydrophobicContact CD1-CB 4.46Å; L16-V112 HydrophobicContact CD1-CG1 4.18Å; L16-V112 HydrophobicContact CD1-CG2 4.08Å; L16-V112 HydrophobicContact CG-CG1 3.88Å; L16-V112 HydrophobicContact CG-CG2 4.19Å; L16-F114 PolarHBondContact N-O 2.91Å; L16-V115 HydrophobicContact CB-CG2 4.4Å; L16-V115 WeakPolarHBondContact O-CA 3.4Å; L16-F116 PolarHBondContact O-N 3.04Å
17V98.3Very high96Very high7 Ų741.2 Ų41.24%0.04224%0.242CC..EExtended strand (participates in β ladder)trans-96.1109.3166.9177.80000107.5M15 V19 W36 V50 R51 T52 L53 F116M15-V17 HydrophobicContact CE-CG2 4.35Å; V17-V19 HydrophobicContact CG1-CG2 4.16Å; V17-W36 HydrophobicContact CG1-CE3 4.28Å; V17-W36 HydrophobicContact CG1-CZ3 3.73Å; V17-V50 HydrophobicContact CG2-CG1 3.8Å; V17-R51 PolarHBondContact N-O 3.4Å; V17-T52 HydrophobicContact CB-CG2 4.42Å; V17-T52 HydrophobicContact CG1-CG2 4.31Å; V17-T52 CarbonylContact O-C 3.58Å; V17-T52 VanDerWaalsContact O-CA 3.29Å; V17-T52 WeakPolarHBondContact O-CA 3.26Å; V17-L53 PolarHBondContact O-N 2.68Å; V17-F116 HydrophobicContact CG1-CD1 4.1Å
18V98.6Very high96.1Very high0 Ų040.9 Ų40.90%024%0.236CC..EExtended strand (participates in β ladder)trans-113.7114.3-171.7-178.70000109.7L16 L53 L55 F101 V115 F116 K117 G118L16-V18 HydrophobicContact CB-CG2 3.93Å; V18-L53 WeakPolarHBondContact CA-O 3.35Å; V18-L55 HydrophobicContact CG1-CD1 3.43Å; V18-L55 VanDerWaalsContact CG1-CD1 3.43Å; V18-L55 HydrophobicContact CG1-CD2 3.85Å; V18-L55 HydrophobicContact CG1-CG 3.56Å; V18-F101 HydrophobicContact CB-CE2 4.33Å; V18-F101 HydrophobicContact CB-CZ 4.18Å; V18-F101 HydrophobicContact CG1-CD1 4.4Å; V18-F101 HydrophobicContact CG1-CD2 3.97Å; V18-F101 HydrophobicContact CG1-CE1 4.21Å; V18-F101 HydrophobicContact CG1-CE2 3.76Å; V18-F101 HydrophobicContact CG1-CG 4.3Å; V18-F101 HydrophobicContact CG1-CZ 3.91Å; V18-F101 HydrophobicContact CG2-CE1 4.48Å; V18-F101 HydrophobicContact CG2-CE2 3.7Å; V18-F101 HydrophobicContact CG2-CZ 3.6Å; V18-V115 HydrophobicContact CB-CG1 4.35Å; V18-V115 HydrophobicContact CG2-CG1 3.81Å; V18-F116 PolarHBondContact N-O 3.06Å; V18-K117 VanDerWaalsContact O-CA 3.26Å; V18-K117 WeakPolarHBondContact O-CA 3.41Å; V18-G118 PolarHBondContact O-N 3.15Å
19V98.7Very high96.3Very high0 Ų039.9 Ų39.90%023%0.232CC..EExtended strand (participates in β ladder)trans-113.4119.5-172.9-175.60000109.8V17 S21 I32 W36 L53 F54 L55 D120V17-V19 HydrophobicContact CG1-CG2 4.16Å; V19-S21 PolarHBondContact O-N 3.43Å; V19-I32 HydrophobicContact CG1-CD1 3.89Å; V19-I32 HydrophobicContact CG2-CG2 4.39Å; V19-W36 HydrophobicContact CG2-CH2 3.65Å; V19-W36 HydrophobicContact CG2-CZ3 3.98Å; V19-L53 PolarHBondContact N-O 3.3Å; V19-F54 HydrophobicContact CB-CD1 3.65Å; V19-F54 HydrophobicContact CB-CE1 3.81Å; V19-F54 HydrophobicContact CG1-CD1 3.97Å; V19-F54 HydrophobicContact CG1-CE1 3.99Å; V19-F54 HydrophobicContact CG2-CD1 4.41Å; V19-F54 HydrophobicContact CG2-CE1 4.14Å; V19-F54 CarbonylContact O-C 3.6Å; V19-F54 WeakPolarHBondContact O-CA 3.5Å; V19-L55 PolarHBondContact O-N 3.38Å; V19-D120 HydrophobicContact CG1-CB 3.82Å
20K98.4Very high96.4Very high37 Ų3740.7 Ų40.716%0.16123%0.233CC..EExtended strand (participates in β ladder)trans-69.6122.3168.5-65.8173.1-73.4148.90108.1L55 K97 G118 D119 D120K20-L55 HydrophobicContact CG-CD1 4.45Å; K20-K97 HydrophobicContact CB-CD 4.49Å; K20-K97 HydrophobicContact CG-CD 4.26Å; K20-G118 PolarHBondContact N-O 3.34Å; K20-D119 WeakPolarHBondContact CE-OD1 3.31Å; K20-D119 IonicContact NZ-OD1 3.76Å; K20-D119 PolarHBondContact NZ-OD1 3.44Å; K20-D119 IonicContact NZ-OD2 3.94Å; K20-D119 PolarHBondContact NZ-OD2 2.96Å; K20-D120 PolarHBondContact O-N 3.38Å
21S97.6Very high96.7Very high2 Ų241.5 Ų41.51%0.01423%0.232CC..  trans-137.4174.3175.5-169.90000110V19 R29 L55 K97 D120V19-S21 PolarHBondContact O-N 3.43Å; S21-R29 PolarHBondContact OG-NH1 2.86Å; S21-R29 VanDerWaalsContact OG-NH1 3.13Å; S21-L55 PolarHBondContact N-O 3.41Å; S21-L55 VanDerWaalsContact N-O 3.16Å; S21-K97 PolarHBondContact O-NZ 3.21Å; S21-D120 WeakPolarHBondContact CA-OD2 3.29Å; S21-D120 VanDerWaalsContact CB-OD2 3.28Å; S21-D120 WeakPolarHBondContact CB-OD2 3.3Å; S21-D120 PolarHBondContact OG-OD2 3.16Å
22V95.8Very high97.1Very high52 Ų5238.1 Ų38.132%0.31520%0.196SC..  trans-123.9156.5173.7-59.20000109.6T24 Q25 R29V22-T24 PolarHBondContact O-N 3.31Å; V22-Q25 HydrophobicContact CG2-CB 4.16Å; V22-Q25 HydrophobicContact CG2-CG 3.41Å; V22-Q25 VanDerWaalsContact CG2-CG 3.41Å; V22-Q25 PolarHBondContact O-N 2.92Å; V22-R29 PolarHBondContact O-NH1 3.06Å
23I94.8Very high97.2Very high12 Ų1233.8 Ų33.86%0.06217%0.171CC..THydrogen-bonded Turntrans-52.9-32.9-171.3-160.6170.2000114.3R29 L56 A59 Y68 L72I23-R29 PolarHBondContact O-NH2 3.22Å; I23-L56 HydrophobicContact CB-CD2 4.4Å; I23-A59 HydrophobicContact CG2-CB 3.8Å; I23-Y68 HydrophobicContact CG2-CG 4.4Å; I23-L72 HydrophobicContact CD1-CB 4.21Å; I23-L72 HydrophobicContact CD1-CD2 4.1Å; I23-L72 HydrophobicContact CG1-CB 4.04Å; I23-L72 HydrophobicContact CG1-CD1 4.2Å; I23-L72 HydrophobicContact CG1-CD2 4.03Å; I23-L72 HydrophobicContact CG1-CG 4.32Å
24T93.5Very high97.3Very high72 Ų7239.8 Ų39.844%0.44220%0.198SC..THydrogen-bonded Turntrans-79.7-14.9-178.458.40000114.4V22 H26 Y68V22-T24 PolarHBondContact O-N 3.31Å; T24-H26 VanDerWaalsContact C-N 3.28Å; T24-H26 PolarHBondContact O-N 3.47Å; T24-H26 VanDerWaalsContact O-N 3.16Å; T24-Y68 HydrophobicContact CG2-CD1 4.19Å; T24-Y68 HydrophobicContact CG2-CD2 4.05Å; T24-Y68 HydrophobicContact CG2-CE1 3.88Å; T24-Y68 HydrophobicContact CG2-CE2 3.68Å; T24-Y68 HydrophobicContact CG2-CG 4.3Å
25Q96.1Very high97.4Very high60 Ų6041.9 Ų41.928%0.2821%0.214SC..  trans-90.448.7-174.4-64.6-66.52.300113V22 D27 R28 R29 D120V22-Q25 HydrophobicContact CG2-CB 4.16Å; V22-Q25 HydrophobicContact CG2-CG 3.41Å; V22-Q25 VanDerWaalsContact CG2-CG 3.41Å; V22-Q25 PolarHBondContact O-N 2.92Å; Q25-D27 PolarHBondContact O-N 3.02Å; Q25-R28 HydrophobicContact CB-CB 4.26Å; Q25-R28 HydrophobicContact CB-CG 4.33Å; Q25-R28 PolarHBondContact O-N 3.42Å; Q25-R29 PolarHBondContact O-N 3.09Å; Q25-R29 PolarHBondContact O-NH1 2.85Å; Q25-D120 WeakPolarHBondContact CB-OD2 3.39Å
26H95.8Very high97.4Very high74 Ų7442.3 Ų42.334%0.34322%0.215SC..Hα-helixtrans-58.6-46.8178.6177.573.7000112.1T24 R28 R29 E30 E75T24-H26 VanDerWaalsContact C-N 3.28Å; T24-H26 PolarHBondContact O-N 3.47Å; T24-H26 VanDerWaalsContact O-N 3.16Å; H26-R28 VanDerWaalsContact C-N 3.28Å; H26-R28 PolarHBondContact O-N 2.86Å; H26-R29 PolarHBondContact O-N 3.48Å; H26-R29 VanDerWaalsContact O-N 3.11Å; H26-E30 PolarHBondContact O-N 3.31Å; H26-E75 IonicContact CE1-OE1 3.4Å; H26-E75 IonicContact CE1-OE2 2.79Å; H26-E75 IonicContact CG-OE2 3.66Å; H26-E75 IonicContact ND1-OE1 3.45Å; H26-E75 PolarHBondContact ND1-OE1 2.64Å; H26-E75 IonicContact ND1-OE2 3.64Å; H26-E75 PolarHBondContact ND1-OE2 3.48Å
27D97.6Very high97.4Very high124 Ų12442.4 Ų42.466%0.66322%0.216SC*.Hα-helixtrans-61.4-36.7-177.2-59-18.3000112.3Q25 E30 V31Q25-D27 PolarHBondContact O-N 3.02Å; D27-E30 PolarHBondContact O-N 3.11Å; D27-V31 WeakPolarHBondContact O-CG2 3.18Å; D27-V31 PolarHBondContact O-N 3.3Å
28R98.4Very high97.3Very high89 Ų8946.7 Ų46.734%0.33624%0.235SC..Hα-helixtrans-65-46175.8-66.7-174.1176.6-169-10.1111.1Q25 H26 E30 V31 I32 D120 D121Q25-R28 HydrophobicContact CB-CB 4.26Å; Q25-R28 HydrophobicContact CB-CG 4.33Å; Q25-R28 PolarHBondContact O-N 3.42Å; H26-R28 VanDerWaalsContact C-N 3.28Å; H26-R28 PolarHBondContact O-N 2.86Å; R28-E30 VanDerWaalsContact C-N 3.31Å; R28-E30 PolarHBondContact O-N 3.17Å; R28-V31 PolarHBondContact O-N 3.27Å; R28-I32 VanDerWaalsContact O-CG1 3.23Å; R28-I32 WeakPolarHBondContact O-CG1 3.3Å; R28-I32 PolarHBondContact O-N 3.02Å; R28-D120 HydrophobicContact CB-CB 4.16Å; R28-D120 VanDerWaalsContact CD-CG 3.49Å; R28-D120 VanDerWaalsContact CD-OD1 3.24Å; R28-D120 WeakPolarHBondContact CD-OD1 3.36Å; R28-D120 IonicContact CZ-OD1 3.48Å; R28-D120 IonicContact NE-OD1 3.6Å; R28-D120 IonicContact NH1-OD1 2.74Å; R28-D120 PolarHBondContact NH1-OD1 2.76Å; R28-D121 IonicContact NH1-OD2 3.24Å; R28-D121 PolarHBondContact NH1-OD2 2.92Å
29R98.6Very high97.2Very high1 Ų149.3 Ų49.30%0.00425%0.248CC..Hα-helixtrans-60.7-43.3177-65.4-168.4-68.7-82.55.4111.3S21 V22 I23 Q25 H26 I32 R33 F54 E75S21-R29 PolarHBondContact OG-NH1 2.86Å; S21-R29 VanDerWaalsContact OG-NH1 3.13Å; V22-R29 PolarHBondContact O-NH1 3.06Å; I23-R29 PolarHBondContact O-NH2 3.22Å; Q25-R29 PolarHBondContact O-N 3.09Å; Q25-R29 PolarHBondContact O-NH1 2.85Å; H26-R29 PolarHBondContact O-N 3.48Å; H26-R29 VanDerWaalsContact O-N 3.11Å; R29-I32 PolarHBondContact O-N 2.87Å; R29-R33 WeakPolarHBondContact O-CG 3.31Å; R29-R33 PolarHBondContact O-N 3.43Å; R29-F54 HydrophobicContact CB-CD1 4.18Å; R29-F54 HydrophobicContact CB-CD2 4.46Å; R29-F54 HydrophobicContact CB-CE1 3.84Å; R29-F54 HydrophobicContact CB-CE2 4.14Å; R29-F54 HydrophobicContact CB-CG 4.48Å; R29-F54 HydrophobicContact CB-CZ 3.81Å; R29-F54 HydrophobicContact CG-CD1 3.52Å; R29-F54 HydrophobicContact CG-CD2 4.36Å; R29-F54 HydrophobicContact CG-CE1 3.62Å; R29-F54 HydrophobicContact CG-CE2 4.44Å; R29-F54 HydrophobicContact CG-CG 3.92Å; R29-F54 HydrophobicContact CG-CZ 4.09Å; R29-E75 IonicContact CZ-OE1 3.44Å; R29-E75 IonicContact CZ-OE2 3.65Å; R29-E75 IonicContact NE-OE1 2.79Å; R29-E75 PolarHBondContact NE-OE1 2.83Å; R29-E75 IonicContact NE-OE2 2.81Å; R29-E75 PolarHBondContact NE-OE2 2.79Å; R29-E75 IonicContact NH2-OE1 2.81Å; R29-E75 IonicContact NH2-OE2 3.5Å; R29-E75 PolarHBondContact NH2-OE2 3.11Å
30E98.3Very high97Very high37 Ų3752.9 Ų52.917%0.17326%0.261CS..Hα-helixtrans-61.3-46177.6-172.558.1-154.700112H26 D27 R28 I32 R33 Q34 Y79H26-E30 PolarHBondContact O-N 3.31Å; D27-E30 PolarHBondContact O-N 3.11Å; R28-E30 VanDerWaalsContact C-N 3.31Å; R28-E30 PolarHBondContact O-N 3.17Å; E30-I32 VanDerWaalsContact C-N 3.3Å; E30-I32 PolarHBondContact O-N 3.39Å; E30-R33 PolarHBondContact O-N 2.8Å; E30-R33 IonicContact OE2-NH1 3.46Å; E30-Q34 WeakPolarHBondContact O-CG 3.3Å; E30-Q34 PolarHBondContact O-N 3.28Å; E30-Q34 PolarHBondContact OE1-NE2 3.11Å; E30-Y79 VanDerWaalsContact CD-OH 3.31Å; E30-Y79 PolarHBondContact OE1-OH 3.23Å; E30-Y79 VanDerWaalsContact OE2-CZ 3.25Å; E30-Y79 PolarHBondContact OE2-OH 2.72Å
31V98.4Very high96.8Very high82 Ų8257.9 Ų57.950%0.49729%0.285SS..Hα-helixtrans-60.6-41.3175.2170.40000111.2D27 R28 Q34 T35D27-V31 WeakPolarHBondContact O-CG2 3.18Å; D27-V31 PolarHBondContact O-N 3.3Å; R28-V31 PolarHBondContact O-N 3.27Å; V31-Q34 PolarHBondContact O-N 3.04Å; V31-T35 HydrophobicContact CG1-CG2 4.32Å; V31-T35 WeakPolarHBondContact O-CB 3.43Å; V31-T35 WeakPolarHBondContact O-CG2 3.34Å; V31-T35 PolarHBondContact O-N 3.44Å; V31-T35 PolarHBondContact O-OG1 2.96Å
32I98.7Very high96.6Very high4 Ų460.7 Ų60.72%0.02131%0.305CS..Hα-helixtrans-62.4-45.6178.1-69.5169.8000110.9V19 R28 R29 E30 Q34 T35 W36 G37 F54 D120V19-I32 HydrophobicContact CG1-CD1 3.89Å; V19-I32 HydrophobicContact CG2-CG2 4.39Å; R28-I32 VanDerWaalsContact O-CG1 3.23Å; R28-I32 WeakPolarHBondContact O-CG1 3.3Å; R28-I32 PolarHBondContact O-N 3.02Å; R29-I32 PolarHBondContact O-N 2.87Å; E30-I32 VanDerWaalsContact C-N 3.3Å; E30-I32 PolarHBondContact O-N 3.39Å; I32-Q34 VanDerWaalsContact C-N 3.29Å; I32-Q34 PolarHBondContact O-N 3.3Å; I32-T35 CarbonylContact O-C 3.58Å; I32-T35 PolarHBondContact O-N 2.99Å; I32-T35 VanDerWaalsContact O-N 3.11Å; I32-W36 HydrophobicContact CB-CZ2 4.36Å; I32-W36 HydrophobicContact CD1-CH2 4.12Å; I32-W36 HydrophobicContact CD1-CZ2 3.56Å; I32-W36 HydrophobicContact CG1-CH2 4.36Å; I32-W36 HydrophobicContact CG1-CZ2 3.56Å; I32-W36 HydrophobicContact CG2-CD2 4.21Å; I32-W36 HydrophobicContact CG2-CE3 4.27Å; I32-W36 HydrophobicContact CG2-CH2 4.01Å; I32-W36 HydrophobicContact CG2-CZ2 3.93Å; I32-W36 HydrophobicContact CG2-CZ3 4.18Å; I32-W36 PolarHBondContact O-N 3.39Å; I32-G37 CarbonylContact O-C 3.49Å; I32-G37 VanDerWaalsContact O-CA 3.32Å; I32-G37 WeakPolarHBondContact O-CA 3.32Å; I32-G37 PolarHBondContact O-N 3.21Å; I32-F54 HydrophobicContact CB-CE1 4.24Å; I32-F54 HydrophobicContact CB-CZ 4.13Å; I32-F54 HydrophobicContact CD1-CE1 4.19Å; I32-F54 HydrophobicContact CG2-CE1 4.04Å; I32-F54 HydrophobicContact CG2-CZ 3.9Å; I32-D120 HydrophobicContact CD1-CB 3.94Å
33R98.3Very high96.4Very high23 Ų2358.7 Ų58.79%0.08729%0.294CS..Hα-helixtrans-58.1-40.3175.7-70.4177.6-172.3111.35112.6R29 E30 T35 H38 F54 E75 Y79 D81R29-R33 WeakPolarHBondContact O-CG 3.31Å; R29-R33 PolarHBondContact O-N 3.43Å; E30-R33 PolarHBondContact O-N 2.8Å; E30-R33 IonicContact OE2-NH1 3.46Å; R33-T35 VanDerWaalsContact C-N 3.28Å; R33-H38 WeakPolarHBondContact O-CA 3.38Å; R33-F54 HydrophobicContact CG-CE2 4.02Å; R33-F54 HydrophobicContact CG-CZ 4.21Å; R33-E75 IonicContact CZ-OE1 3.37Å; R33-E75 VanDerWaalsContact CZ-OE1 3.24Å; R33-E75 IonicContact NH1-OE1 2.78Å; R33-E75 PolarHBondContact NH1-OE1 3.28Å; R33-E75 IonicContact NH2-OE1 3.96Å; R33-E75 PolarHBondContact NH2-OE1 3.3Å; R33-Y79 VanDerWaalsContact CZ-CD2 3.48Å; R33-D81 IonicContact CZ-OD1 3.7Å; R33-D81 IonicContact CZ-OD2 3.9Å; R33-D81 IonicContact NE-OD1 3.67Å; R33-D81 IonicContact NE-OD2 3.51Å; R33-D81 PolarHBondContact NE-OD2 3.46Å; R33-D81 IonicContact NH2-OD1 2.75Å; R33-D81 PolarHBondContact NH2-OD1 2.78Å; R33-D81 IonicContact NH2-OD2 3.82Å; R33-D81 PolarHBondContact NH2-OD2 3.13Å
34Q97.6Very high96.2Very high133 Ų13359.6 Ų59.662%0.62131%0.306SS*.Hα-helixtrans-79.7-9.8-179.7-66.5-179.58.100113.5E30 V31 I32E30-Q34 WeakPolarHBondContact O-CG 3.3Å; E30-Q34 PolarHBondContact O-N 3.28Å; E30-Q34 PolarHBondContact OE1-NE2 3.11Å; V31-Q34 PolarHBondContact O-N 3.04Å; I32-Q34 VanDerWaalsContact C-N 3.29Å; I32-Q34 PolarHBondContact O-N 3.3Å
35T97.7Very high95.7Very high67 Ų6763.7 Ų63.741%0.41132%0.324SS..THydrogen-bonded Turntrans-125.6-108.3-175.362.20000111.8V31 I32 R33V31-T35 HydrophobicContact CG1-CG2 4.32Å; V31-T35 WeakPolarHBondContact O-CB 3.43Å; V31-T35 WeakPolarHBondContact O-CG2 3.34Å; V31-T35 PolarHBondContact O-N 3.44Å; V31-T35 PolarHBondContact O-OG1 2.96Å; I32-T35 CarbonylContact O-C 3.58Å; I32-T35 PolarHBondContact O-N 2.99Å; I32-T35 VanDerWaalsContact O-N 3.11Å; R33-T35 VanDerWaalsContact C-N 3.28Å
36W97.6Very high95.2Very high12 Ų1264.4 Ų64.45%0.04535%0.348CS..THydrogen-bonded Turntrans-84.3-15.5-167.459.2-97000114.5V17 V19 I32 F116 V122 F123 V124V17-W36 HydrophobicContact CG1-CE3 4.28Å; V17-W36 HydrophobicContact CG1-CZ3 3.73Å; V19-W36 HydrophobicContact CG2-CH2 3.65Å; V19-W36 HydrophobicContact CG2-CZ3 3.98Å; I32-W36 HydrophobicContact CB-CZ2 4.36Å; I32-W36 HydrophobicContact CD1-CH2 4.12Å; I32-W36 HydrophobicContact CD1-CZ2 3.56Å; I32-W36 HydrophobicContact CG1-CH2 4.36Å; I32-W36 HydrophobicContact CG1-CZ2 3.56Å; I32-W36 HydrophobicContact CG2-CD2 4.21Å; I32-W36 HydrophobicContact CG2-CE3 4.27Å; I32-W36 HydrophobicContact CG2-CH2 4.01Å; I32-W36 HydrophobicContact CG2-CZ2 3.93Å; I32-W36 HydrophobicContact CG2-CZ3 4.18Å; I32-W36 PolarHBondContact O-N 3.39Å; W36-F116 HydrophobicContact CH2-CE1 4.45Å; W36-F116 AromaticContact CZ3-CE1 3.99Å; W36-F116 HydrophobicContact CZ3-CE1 3.99Å; W36-V122 HydrophobicContact CH2-CG2 4.46Å; W36-V122 HydrophobicContact CZ2-CG2 4.24Å; W36-V122 WeakPolarHBondContact CZ2-O 3.37Å; W36-V122 PolarHBondContact NE1-O 3.24Å; W36-V122 VanDerWaalsContact NE1-O 3.13Å; W36-F123 HydrophobicContact CB-CE2 4.48Å; W36-F123 AromaticContact CD1-CD2 3.81Å; W36-F123 HydrophobicContact CG-CD2 4.5Å; W36-V124 HydrophobicContact CB-CB 4.29Å; W36-V124 WeakPolarHBondContact CB-O 3.23Å; W36-V124 HydrophobicContact CD2-CB 3.88Å; W36-V124 HydrophobicContact CD2-CG2 3.92Å; W36-V124 HydrophobicContact CE3-CB 3.69Å; W36-V124 HydrophobicContact CE3-CG2 3.62Å; W36-V124 HydrophobicContact CG-CB 4.18Å; W36-V124 HydrophobicContact CH2-CG2 4.07Å; W36-V124 HydrophobicContact CZ2-CG2 4.33Å; W36-V124 HydrophobicContact CZ3-CB 4.29Å; W36-V124 HydrophobicContact CZ3-CG2 3.71Å
37G97.4Very high95.1Very high2 Ų263 Ų632%0.02134%0.34CS..THydrogen-bonded Turntrans-97.619.8173.100000113.1I32 T52I32-G37 CarbonylContact O-C 3.49Å; I32-G37 VanDerWaalsContact O-CA 3.32Å; I32-G37 WeakPolarHBondContact O-CA 3.32Å; I32-G37 PolarHBondContact O-N 3.21Å; G37-T52 WeakPolarHBondContact O-CB 3.39Å; G37-T52 PolarHBondContact O-OG1 3.34Å
38H96.2Very high94.9Very high97 Ų9757.4 Ų57.445%0.44931%0.312SS..  trans-62.5133.6174.2-172.976.6000110.8R33 W40R33-H38 WeakPolarHBondContact O-CA 3.38Å; H38-W40 HydrophobicContact CB-CZ2 4.15Å; H38-W40 AromaticContact CD2-CD1 3.79Å; H38-W40 AromaticContact CD2-NE1 3.49Å; H38-W40 PolarHBondContact CD2-NE1 3.37Å; H38-W40 WeakPolarHBondContact O-CH2 3.28Å
39E96.1Very high94.9Very high56 Ų5653.3 Ų53.326%0.26230%0.296SS..  trans-77.9139.6178.6-58.2-161.6147.300111.1K8 V50 T52K8-E39 IonicContact NZ-OE1 3.64Å; K8-E39 PolarHBondContact NZ-OE1 2.99Å; K8-E39 IonicContact NZ-OE2 2.84Å; K8-E39 PolarHBondContact NZ-OE2 3.49Å; E39-V50 WeakPolarHBondContact CA-O 3.44Å; E39-T52 PolarHBondContact OE1-N 2.98Å
40W94.6Very high94.8Very high74 Ų7453.3 Ų53.328%0.2830%0.296SS..BIsolated β-bridgetrans-121.8135.1176.1-60.3-63.8000110H38 S42 A49 V50 R51 P126 L130H38-W40 HydrophobicContact CB-CZ2 4.15Å; H38-W40 AromaticContact CD2-CD1 3.79Å; H38-W40 AromaticContact CD2-NE1 3.49Å; H38-W40 PolarHBondContact CD2-NE1 3.37Å; H38-W40 WeakPolarHBondContact O-CH2 3.28Å; W40-S42 PolarHBondContact O-N 2.75Å; W40-A49 CarbonylContact O-C 3.48Å; W40-A49 WeakPolarHBondContact O-CA 3.48Å; W40-A49 VanDerWaalsContact O-CB 3.3Å; W40-A49 WeakPolarHBondContact O-CB 3.38Å; W40-V50 HydrophobicContact CB-CB 4.43Å; W40-V50 HydrophobicContact CE3-CB 3.61Å; W40-V50 HydrophobicContact CE3-CG1 3.87Å; W40-V50 HydrophobicContact CE3-CG2 3.72Å; W40-V50 HydrophobicContact CZ3-CB 4.22Å; W40-V50 HydrophobicContact CZ3-CG1 3.96Å; W40-V50 HydrophobicContact CZ3-CG2 4.4Å; W40-V50 PolarHBondContact N-O 3.45Å; W40-V50 PolarHBondContact O-N 3.17Å; W40-R51 PolarHBondContact O-NH1 2.86Å; W40-P126 HydrophobicContact CH2-CB 3.18Å; W40-P126 HydrophobicContact CH2-CG 3.57Å; W40-P126 HydrophobicContact CZ2-CB 4.09Å; W40-P126 HydrophobicContact CZ2-CG 4.04Å; W40-P126 HydrophobicContact CZ3-CB 3.71Å; W40-L130 HydrophobicContact CE3-CD1 4.31Å; W40-L130 HydrophobicContact CZ3-CD1 4.45Å
41E94.6Very high94.8Very high143 Ų14353.2 Ų53.267%0.66830%0.295SS*.SBendtrans-68.9-17172.5-66.4-52.3129.100113R51E41-R51 VanDerWaalsContact CD-NH1 3.34Å; E41-R51 IonicContact OE1-CZ 2.76Å; E41-R51 IonicContact OE1-NH1 2.75Å; E41-R51 PolarHBondContact OE1-NH1 2.75Å; E41-R51 IonicContact OE1-NH2 3.36Å; E41-R51 PolarHBondContact OE1-NH2 2.72Å; E41-R51 IonicContact OE2-CZ 2.67Å; E41-R51 IonicContact OE2-NH1 2.93Å; E41-R51 PolarHBondContact OE2-NH1 3.23Å; E41-R51 IonicContact OE2-NH2 4Å; E41-R51 PolarHBondContact OE2-NH2 2.84Å
42S93.5Very high94.8Very high61 Ų6149.3 Ų49.343%0.42727%0.271SS..  trans-149.8133.5172.5178.50000110.8W40 G44 R47W40-S42 PolarHBondContact O-N 2.75Å; S42-G44 PolarHBondContact O-N 3.28Å; S42-G44 PolarHBondContact OG-N 3.06Å; S42-R47 PolarHBondContact OG-O 2.94Å
43A91.1Very high94.8Very high9 Ų949.1 Ų49.17%0.07427%0.27CS..  trans-74.310.8168.600000113.3Y14 R47 G48 V50 L130Y14-A43 HydrophobicContact CD1-CB 3.54Å; Y14-A43 HydrophobicContact CE1-CB 4.15Å; Y14-A43 HydrophobicContact CG-CB 4.21Å; A43-R47 HydrophobicContact CB-CB 3.91Å; A43-R47 PolarHBondContact N-O 2.64Å; A43-R47 PolarHBondContact O-NE 2.79Å; A43-R47 PolarHBondContact O-NH2 2.76Å; A43-G48 PolarHBondContact N-O 2.86Å; A43-V50 HydrophobicContact CB-CG2 3.87Å; A43-L130 HydrophobicContact CB-CD1 4.2Å; A43-L130 HydrophobicContact CB-CD2 3.91Å
44G89.6Confident94.8Very high32 Ų3248 Ų4833%0.3327%0.266SS..BIsolated β-bridgetrans77.3165.8-177.700000113.4S42 G46 R47S42-G44 PolarHBondContact O-N 3.28Å; S42-G44 PolarHBondContact OG-N 3.06Å; G44-G46 VanDerWaalsContact C-N 3.25Å; G44-G46 PolarHBondContact O-N 2.81Å; G44-R47 VanDerWaalsContact O-CB 3.26Å; G44-R47 WeakPolarHBondContact O-CB 3.32Å; G44-R47 WeakPolarHBondContact O-CG 3.43Å; G44-R47 PolarHBondContact O-N 3.24Å; G44-R47 VanDerWaalsContact O-N 3.07Å; G44-R47 PolarHBondContact O-NE 3.36Å; G44-R47 VanDerWaalsContact O-NE 3.1Å
45L84.6Confident94.8Very high157 Ų15741.7 Ų41.782%0.82224%0.236SC*.THydrogen-bonded Turntrans57.134.2178.1-57.1171.5000114R47L45-R47 PolarHBondContact O-N 2.93Å
46G85.6Confident94.8Very high76 Ų7638.5 Ų38.578%0.78422%0.217SC*.THydrogen-bonded Turntrans75.49.7-17900000114.5G44G44-G46 VanDerWaalsContact C-N 3.25Å; G44-G46 PolarHBondContact O-N 2.81Å
47R92.1Very high94.8Very high45 Ų4538 Ų3817%0.1722%0.215CC..BIsolated β-bridgetrans-81.7145173.3-60178.6-71.2-178.5-1.3110.5Y14 S42 A43 G44 L45 L130Y14-R47 HydrophobicContact CD1-CB 4.34Å; Y14-R47 HydrophobicContact CD2-CB 3.98Å; Y14-R47 HydrophobicContact CD2-CG 4.22Å; Y14-R47 HydrophobicContact CE2-CB 4.34Å; Y14-R47 HydrophobicContact CE2-CG 4.11Å; Y14-R47 HydrophobicContact CG-CB 3.97Å; Y14-R47 VanDerWaalsContact CZ-CD 3.45Å; Y14-R47 PolarHBondContact OH-NH1 2.67Å; S42-R47 PolarHBondContact OG-O 2.94Å; A43-R47 HydrophobicContact CB-CB 3.91Å; A43-R47 PolarHBondContact N-O 2.64Å; A43-R47 PolarHBondContact O-NE 2.79Å; A43-R47 PolarHBondContact O-NH2 2.76Å; G44-R47 VanDerWaalsContact O-CB 3.26Å; G44-R47 WeakPolarHBondContact O-CB 3.32Å; G44-R47 WeakPolarHBondContact O-CG 3.43Å; G44-R47 PolarHBondContact O-N 3.24Å; G44-R47 VanDerWaalsContact O-N 3.07Å; G44-R47 PolarHBondContact O-NE 3.36Å; G44-R47 VanDerWaalsContact O-NE 3.1Å; L45-R47 PolarHBondContact O-N 2.93Å; R47-L130 PolarHBondContact NH1-O 3.15Å
48G94.5Very high94.6Very high6 Ų638 Ų386%0.06222%0.215CC..  trans-62.6-171178.600000114.8D12 Y14 A43D12-G48 CarbonylContact O-C 3.22Å; D12-G48 VanDerWaalsContact O-CA 3.3Å; D12-G48 WeakPolarHBondContact O-CA 3.33Å; D12-G48 VanDerWaalsContact OD2-CA 3.31Å; D12-G48 WeakPolarHBondContact OD2-CA 3.4Å; D12-G48 PolarHBondContact OD2-N 3.48Å; Y14-G48 WeakPolarHBondContact CB-O 3.49Å; A43-G48 PolarHBondContact N-O 2.86Å
49A96.9Very high94.2Very high2 Ų233.9 Ų33.92%0.01720%0.197CC..EExtended strand (participates in β ladder)trans-71.8156.2-172.500000113.9D12 V13 Y14 M15 W40D12-A49 PolarHBondContact O-N 2.8Å; V13-A49 CarbonylContact C-O 3.55Å; Y14-A49 PolarHBondContact N-O 3.4Å; M15-A49 PolarHBondContact N-O 2.76Å; W40-A49 CarbonylContact O-C 3.48Å; W40-A49 WeakPolarHBondContact O-CA 3.48Å; W40-A49 VanDerWaalsContact O-CB 3.3Å; W40-A49 WeakPolarHBondContact O-CB 3.38Å
50V97.1Very high93.3Very high1 Ų135.4 Ų35.41%0.00621%0.214CC..EExtended strand (participates in β ladder)trans-109.6124.5166.2-175.20000108.1M15 V17 E39 W40 A43 L130M15-V50 HydrophobicContact CB-CG1 4.35Å; M15-V50 HydrophobicContact CB-CG2 4.25Å; M15-V50 WeakPolarHBondContact O-CA 3.41Å; V17-V50 HydrophobicContact CG2-CG1 3.8Å; E39-V50 WeakPolarHBondContact CA-O 3.44Å; W40-V50 HydrophobicContact CB-CB 4.43Å; W40-V50 HydrophobicContact CE3-CB 3.61Å; W40-V50 HydrophobicContact CE3-CG1 3.87Å; W40-V50 HydrophobicContact CE3-CG2 3.72Å; W40-V50 HydrophobicContact CZ3-CB 4.22Å; W40-V50 HydrophobicContact CZ3-CG1 3.96Å; W40-V50 HydrophobicContact CZ3-CG2 4.4Å; W40-V50 PolarHBondContact N-O 3.45Å; W40-V50 PolarHBondContact O-N 3.17Å; A43-V50 HydrophobicContact CB-CG2 3.87Å; V50-L130 HydrophobicContact CG2-CD2 4.24Å
51R97.9Very high92.5Very high35 Ų3537.7 Ų37.713%0.13223%0.226CC..EExtended strand (participates in β ladder)trans-120.7150.3-178.8-55-66.5-174.6-134.62.3110.3K8 V13 M15 L16 V17 W40 E41K8-R51 HydrophobicContact CD-CB 4.41Å; K8-R51 WeakPolarHBondContact O-CG 3.45Å; V13-R51 HydrophobicContact CG1-CG 4.23Å; V13-R51 HydrophobicContact CG2-CG 4.25Å; M15-R51 PolarHBondContact O-N 3.45Å; L16-R51 CarbonylContact C-O 3.52Å; L16-R51 WeakPolarHBondContact CA-O 3.24Å; L16-R51 HydrophobicContact CD2-CB 3.92Å; V17-R51 PolarHBondContact N-O 3.4Å; W40-R51 PolarHBondContact O-NH1 2.86Å; E41-R51 VanDerWaalsContact CD-NH1 3.34Å; E41-R51 IonicContact OE1-CZ 2.76Å; E41-R51 IonicContact OE1-NH1 2.75Å; E41-R51 PolarHBondContact OE1-NH1 2.75Å; E41-R51 IonicContact OE1-NH2 3.36Å; E41-R51 PolarHBondContact OE1-NH2 2.72Å; E41-R51 IonicContact OE2-CZ 2.67Å; E41-R51 IonicContact OE2-NH1 2.93Å; E41-R51 PolarHBondContact OE2-NH1 3.23Å; E41-R51 IonicContact OE2-NH2 4Å; E41-R51 PolarHBondContact OE2-NH2 2.84Å
52T98.4Very high91.4Very high1 Ų137.7 Ų37.71%0.00623%0.226CC..EExtended strand (participates in β ladder)trans-114.5139.2-178.6-61.60000110V17 G37 E39 F54 D81V17-T52 HydrophobicContact CB-CG2 4.42Å; V17-T52 HydrophobicContact CG1-CG2 4.31Å; V17-T52 CarbonylContact O-C 3.58Å; V17-T52 VanDerWaalsContact O-CA 3.29Å; V17-T52 WeakPolarHBondContact O-CA 3.26Å; G37-T52 WeakPolarHBondContact O-CB 3.39Å; G37-T52 PolarHBondContact O-OG1 3.34Å; E39-T52 PolarHBondContact OE1-N 2.98Å; T52-F54 HydrophobicContact CG2-CE2 4.07Å; T52-F54 HydrophobicContact CG2-CZ 4.07Å; T52-D81 WeakPolarHBondContact O-CB 3.32Å
53L98.6Very high90.5Very high0 Ų043.9 Ų43.90%025%0.248CC..EExtended strand (participates in β ladder)trans-136.1134.6178.1-71.1168.7000110K8 L16 V17 V18 V19 D81 L83 W104K8-L53 HydrophobicContact CB-CD2 4.08Å; K8-L53 HydrophobicContact CG-CD2 3.86Å; L16-L53 HydrophobicContact CD1-CD1 4.41Å; L16-L53 HydrophobicContact CD2-CD1 4.14Å; V17-L53 PolarHBondContact O-N 2.68Å; V18-L53 WeakPolarHBondContact CA-O 3.35Å; V19-L53 PolarHBondContact N-O 3.3Å; L53-D81 CarbonylContact C-O 3.58Å; L53-D81 WeakPolarHBondContact CA-O 3.34Å; L53-L83 HydrophobicContact CD1-CD1 4.16Å; L53-L83 HydrophobicContact CD2-CD1 4.45Å; L53-L83 HydrophobicContact CD2-CD2 4.39Å; L53-L83 HydrophobicContact CD2-CG 4.17Å; L53-W104 HydrophobicContact CD1-CH2 3.6Å; L53-W104 HydrophobicContact CD1-CZ3 3.57Å
54F98.8Very high89.8Confident0 Ų046.4 Ų46.40%026%0.259CS..EExtended strand (participates in β ladder)trans-103.3128.4174.1-63.4-78.5000110.9V19 R29 I32 R33 T52 L56 D81 I82 L83V19-F54 HydrophobicContact CB-CD1 3.65Å; V19-F54 HydrophobicContact CB-CE1 3.81Å; V19-F54 HydrophobicContact CG1-CD1 3.97Å; V19-F54 HydrophobicContact CG1-CE1 3.99Å; V19-F54 HydrophobicContact CG2-CD1 4.41Å; V19-F54 HydrophobicContact CG2-CE1 4.14Å; V19-F54 CarbonylContact O-C 3.6Å; V19-F54 WeakPolarHBondContact O-CA 3.5Å; R29-F54 HydrophobicContact CB-CD1 4.18Å; R29-F54 HydrophobicContact CB-CD2 4.46Å; R29-F54 HydrophobicContact CB-CE1 3.84Å; R29-F54 HydrophobicContact CB-CE2 4.14Å; R29-F54 HydrophobicContact CB-CG 4.48Å; R29-F54 HydrophobicContact CB-CZ 3.81Å; R29-F54 HydrophobicContact CG-CD1 3.52Å; R29-F54 HydrophobicContact CG-CD2 4.36Å; R29-F54 HydrophobicContact CG-CE1 3.62Å; R29-F54 HydrophobicContact CG-CE2 4.44Å; R29-F54 HydrophobicContact CG-CG 3.92Å; R29-F54 HydrophobicContact CG-CZ 4.09Å; I32-F54 HydrophobicContact CB-CE1 4.24Å; I32-F54 HydrophobicContact CB-CZ 4.13Å; I32-F54 HydrophobicContact CD1-CE1 4.19Å; I32-F54 HydrophobicContact CG2-CE1 4.04Å; I32-F54 HydrophobicContact CG2-CZ 3.9Å; R33-F54 HydrophobicContact CG-CE2 4.02Å; R33-F54 HydrophobicContact CG-CZ 4.21Å; T52-F54 HydrophobicContact CG2-CE2 4.07Å; T52-F54 HydrophobicContact CG2-CZ 4.07Å; F54-L56 HydrophobicContact CB-CD1 3.72Å; F54-D81 HydrophobicContact CD2-CB 4.42Å; F54-D81 WeakPolarHBondContact CE2-OD2 3.42Å; F54-D81 PolarHBondContact N-O 3.33Å; F54-I82 HydrophobicContact CB-CG1 4.42Å; F54-L83 PolarHBondContact O-N 3.28Å
55L98.6Very high89.4Confident0 Ų048.2 Ų48.20%026%0.255CS..EExtended strand (participates in β ladder)trans-99.4114.8-178.4-52.8-177.1000111.4V18 V19 K20 S21 L83 W85 K97 F101V18-L55 HydrophobicContact CG1-CD1 3.43Å; V18-L55 VanDerWaalsContact CG1-CD1 3.43Å; V18-L55 HydrophobicContact CG1-CD2 3.85Å; V18-L55 HydrophobicContact CG1-CG 3.56Å; V19-L55 PolarHBondContact O-N 3.38Å; K20-L55 HydrophobicContact CG-CD1 4.45Å; S21-L55 PolarHBondContact N-O 3.41Å; S21-L55 VanDerWaalsContact N-O 3.16Å; L55-L83 HydrophobicContact CD2-CB 4.16Å; L55-L83 HydrophobicContact CD2-CD1 3.97Å; L55-W85 HydrophobicContact CB-CZ3 4.4Å; L55-W85 HydrophobicContact CD2-CH2 3.95Å; L55-W85 HydrophobicContact CD2-CZ3 3.95Å; L55-K97 HydrophobicContact CB-CD 3.95Å; L55-K97 HydrophobicContact CB-CG 4.12Å; L55-K97 HydrophobicContact CD1-CG 4.49Å; L55-K97 WeakPolarHBondContact O-CE 3.44Å; L55-K97 PolarHBondContact O-NZ 3.48Å; L55-F101 HydrophobicContact CD1-CB 3.64Å; L55-F101 HydrophobicContact CD1-CD1 4.36Å; L55-F101 HydrophobicContact CD1-CD2 4.11Å; L55-F101 HydrophobicContact CD1-CG 3.75Å; L55-F101 HydrophobicContact CD2-CB 4.19Å; L55-F101 HydrophobicContact CD2-CD2 3.75Å; L55-F101 HydrophobicContact CD2-CG 4.2Å
56L97.8Very high89.5Confident0 Ų045.4 Ų45.40%025%0.245CC..EExtended strand (participates in β ladder)trans-124.8147.9-176.5-78.271.6000112.5I23 F54 L72 I82 L83 Q84 W85I23-L56 HydrophobicContact CB-CD2 4.4Å; F54-L56 HydrophobicContact CB-CD1 3.72Å; L56-L72 HydrophobicContact CD2-CD1 3.34Å; L56-L72 HydrophobicContact CD2-CD2 3.78Å; L56-L72 HydrophobicContact CD2-CG 4.19Å; L56-I82 HydrophobicContact CD1-CG2 4.23Å; L56-I82 HydrophobicContact CD2-CG2 4.21Å; L56-L83 PolarHBondContact N-O 3.13Å; L56-Q84 HydrophobicContact CB-CG 4.25Å; L56-Q84 WeakPolarHBondContact O-CA 3.39Å; L56-W85 PolarHBondContact O-N 2.85Å; L56-W85 VanDerWaalsContact O-N 3.1Å
57G96.1Very high89.6Confident0 Ų046.9 Ų46.90%023%0.231CC..EExtended strand (participates in β ladder)trans-99-159158.100000111.4Q84 D89G57-Q84 PolarHBondContact O-NE2 3.35Å; G57-D89 PolarHBondContact N-OD2 3.46Å
58T93.2Very high89.6Confident4 Ų447.5 Ų47.53%0.02523%0.234CC..EExtended strand (participates in β ladder)trans-95.7154.1175.261.50000110.7L2 R65 F87 D89L2-T58 HydrophobicContact CD1-CG2 3.75Å; T58-R65 VanDerWaalsContact CG2-NH2 3.33Å; T58-F87 PolarHBondContact N-O 2.85Å; T58-F87 VanDerWaalsContact OG1-C 3.31Å; T58-F87 PolarHBondContact OG1-O 3.11Å; T58-D89 WeakPolarHBondContact O-CB 3.4Å; T58-D89 PolarHBondContact O-N 2.93Å
59A88.1Confident89.6Confident9 Ų949.6 Ų49.67%0.07424%0.242CC..  trans-57.4142.7-179.200000111.8I23 R65 Y68I23-A59 HydrophobicContact CG2-CB 3.8Å; A59-R65 HydrophobicContact CB-CB 4.13Å; A59-R65 HydrophobicContact CB-CG 4.15Å; A59-Y68 HydrophobicContact CB-CD2 4.4Å
60S77.7Confident89.5Confident89 Ų8955.6 Ų55.662%0.62227%0.27SS*.SBendtrans-78.5-26.9179.356.10000115
61K76.9Confident89.4Confident122 Ų12259.9 Ų59.953%0.5329%0.292SS..  trans-91.7116.3174-64.6-177.3-177.6178.30110.3E63 E64 R65K61-E63 VanDerWaalsContact C-N 3.28Å; K61-E63 PolarHBondContact O-N 3.16Å; K61-E64 HydrophobicContact CB-CB 4.48Å; K61-E64 WeakPolarHBondContact CD-OE1 3.44Å; K61-E64 IonicContact NZ-OE1 2.91Å; K61-E64 PolarHBondContact NZ-OE1 2.86Å; K61-E64 VanDerWaalsContact NZ-OE1 3.12Å; K61-E64 PolarHBondContact O-N 3.24Å; K61-R65 PolarHBondContact O-N 3.29Å
62Q73.3Confident89.3Confident142 Ų14258.3 Ų58.366%0.66429%0.286SS*.THydrogen-bonded Turntrans-60.3-37.8-178.8-162.972.814.300112.4E64 R65Q62-E64 VanDerWaalsContact C-N 3.35Å; Q62-E64 PolarHBondContact O-N 2.79Å; Q62-R65 WeakPolarHBondContact O-CB 3.29Å; Q62-R65 PolarHBondContact O-N 2.91Å
63E73Confident89.3Confident191 Ų19159.9 Ų59.989%0.89330%0.299SS*.THydrogen-bonded Turntrans-67.4-32.4-176.7-64.6178.3-175.200113K61K61-E63 VanDerWaalsContact C-N 3.28Å; K61-E63 PolarHBondContact O-N 3.16Å
64E76.2Confident89.2Confident63 Ų6366.3 Ų66.329%0.29432%0.324SS..THydrogen-bonded Turntrans-97.6-6.4-178.5-60172.9-148.100112.2K61 Q62 T66 H67 Y68K61-E64 HydrophobicContact CB-CB 4.48Å; K61-E64 WeakPolarHBondContact CD-OE1 3.44Å; K61-E64 IonicContact NZ-OE1 2.91Å; K61-E64 PolarHBondContact NZ-OE1 2.86Å; K61-E64 VanDerWaalsContact NZ-OE1 3.12Å; K61-E64 PolarHBondContact O-N 3.24Å; Q62-E64 VanDerWaalsContact C-N 3.35Å; Q62-E64 PolarHBondContact O-N 2.79Å; E64-T66 PolarHBondContact O-N 2.84Å; E64-H67 PolarHBondContact O-N 2.95Å; E64-Y68 HydrophobicContact CB-CD2 3.73Å; E64-Y68 HydrophobicContact CB-CE2 3.39Å; E64-Y68 HydrophobicContact CG-CE2 4.25Å; E64-Y68 VanDerWaalsContact O-CD2 3.25Å; E64-Y68 WeakPolarHBondContact O-CD2 3.48Å; E64-Y68 PolarHBondContact O-N 3.36Å; E64-Y68 WeakPolarHBondContact OE2-CE2 3.45Å; E64-Y68 VanDerWaalsContact OE2-CZ 3.31Å; E64-Y68 PolarHBondContact OE2-OH 3.01Å
65R81.8Confident89.2Confident70 Ų7066.4 Ų66.426%0.26433%0.325SS..Hα-helixtrans-57.8-44.1-173.2-173.7173.9174.2178.8-0.7112.5T58 A59 K61 Q62 Q69 D86T58-R65 VanDerWaalsContact CG2-NH2 3.33Å; A59-R65 HydrophobicContact CB-CB 4.13Å; A59-R65 HydrophobicContact CB-CG 4.15Å; K61-R65 PolarHBondContact O-N 3.29Å; Q62-R65 WeakPolarHBondContact O-CB 3.29Å; Q62-R65 PolarHBondContact O-N 2.91Å; R65-Q69 VanDerWaalsContact O-CB 3.22Å; R65-Q69 WeakPolarHBondContact O-CB 3.25Å; R65-Q69 PolarHBondContact O-N 2.79Å; R65-D86 IonicContact NH2-OD1 2.71Å; R65-D86 PolarHBondContact NH2-OD1 2.71Å
66T86.1Confident89.2Confident98 Ų9867.4 Ų67.460%0.60133%0.33SS*.Hα-helixtrans-65.1-42.2-179.3-53.50000111.8E64 Q69 Q70E64-T66 PolarHBondContact O-N 2.84Å; T66-Q69 PolarHBondContact O-N 2.81Å; T66-Q70 WeakPolarHBondContact O-CG 3.13Å; T66-Q70 PolarHBondContact O-N 2.79Å; T66-Q70 VanDerWaalsContact O-N 3.15Å
67H89.5Confident89.2Confident106 Ų10676.1 Ų76.149%0.49136%0.363SS..Hα-helixtrans-65.7-50.7-179.4178.564.2000111.3E64 Q69 Q70 L71E64-H67 PolarHBondContact O-N 2.95Å; H67-Q69 VanDerWaalsContact C-N 3.27Å; H67-Q69 PolarHBondContact O-N 3.37Å; H67-Q70 WeakPolarHBondContact O-CB 3.43Å; H67-Q70 PolarHBondContact O-N 2.84Å; H67-Q70 VanDerWaalsContact O-N 3.15Å; H67-L71 PolarHBondContact O-N 2.95Å; H67-L71 VanDerWaalsContact O-N 3.16Å
68Y91.9Very high89.2Confident59 Ų5980.9 Ų80.923%0.23139%0.388CS..Hα-helixtrans-64.4-32.8177.7-68-54.2000112.8I23 T24 A59 E64 Q70 L71 L72I23-Y68 HydrophobicContact CG2-CG 4.4Å; T24-Y68 HydrophobicContact CG2-CD1 4.19Å; T24-Y68 HydrophobicContact CG2-CD2 4.05Å; T24-Y68 HydrophobicContact CG2-CE1 3.88Å; T24-Y68 HydrophobicContact CG2-CE2 3.68Å; T24-Y68 HydrophobicContact CG2-CG 4.3Å; A59-Y68 HydrophobicContact CB-CD2 4.4Å; E64-Y68 HydrophobicContact CB-CD2 3.73Å; E64-Y68 HydrophobicContact CB-CE2 3.39Å; E64-Y68 HydrophobicContact CG-CE2 4.25Å; E64-Y68 VanDerWaalsContact O-CD2 3.25Å; E64-Y68 WeakPolarHBondContact O-CD2 3.48Å; E64-Y68 PolarHBondContact O-N 3.36Å; E64-Y68 WeakPolarHBondContact OE2-CE2 3.45Å; E64-Y68 VanDerWaalsContact OE2-CZ 3.31Å; E64-Y68 PolarHBondContact OE2-OH 3.01Å; Y68-Q70 VanDerWaalsContact C-N 3.32Å; Y68-Q70 PolarHBondContact O-N 3.46Å; Y68-L71 HydrophobicContact CD1-CD1 4.37Å; Y68-L71 PolarHBondContact O-N 2.82Å; Y68-L72 WeakPolarHBondContact O-CB 3.22Å; Y68-L72 PolarHBondContact O-N 2.74Å
69Q94.6Very high89.4Confident50 Ų5084.4 Ų84.423%0.23440%0.401CS..Hα-helixtrans-65.1-36.4175.8-168.564.345.300112R65 T66 H67 A73R65-Q69 VanDerWaalsContact O-CB 3.22Å; R65-Q69 WeakPolarHBondContact O-CB 3.25Å; R65-Q69 PolarHBondContact O-N 2.79Å; T66-Q69 PolarHBondContact O-N 2.81Å; H67-Q69 VanDerWaalsContact C-N 3.27Å; H67-Q69 PolarHBondContact O-N 3.37Å; Q69-A73 VanDerWaalsContact O-CB 3.31Å; Q69-A73 WeakPolarHBondContact O-CB 2.81Å; Q69-A73 PolarHBondContact O-N 3.01Å
70Q93.9Very high89.9Confident128 Ų12885.5 Ų85.560%0.59841%0.41SS*.Hα-helixtrans-67.1-42.2175.2-72173.6-9.400112T66 H67 Y68 A73 Y74T66-Q70 WeakPolarHBondContact O-CG 3.13Å; T66-Q70 PolarHBondContact O-N 2.79Å; T66-Q70 VanDerWaalsContact O-N 3.15Å; H67-Q70 WeakPolarHBondContact O-CB 3.43Å; H67-Q70 PolarHBondContact O-N 2.84Å; H67-Q70 VanDerWaalsContact O-N 3.15Å; Y68-Q70 VanDerWaalsContact C-N 3.32Å; Y68-Q70 PolarHBondContact O-N 3.46Å; Q70-A73 PolarHBondContact O-N 2.97Å; Q70-Y74 PolarHBondContact O-N 3.22Å; Q70-Y74 VanDerWaalsContact O-N 3.08Å
71L94.9Very high90.9Very high91 Ų9181.6 Ų81.648%0.47638%0.383SS..Hα-helixtrans-63.5-44.6175-67.7176.3000111.3H67 Y68 A73 Y74 E75H67-L71 PolarHBondContact O-N 2.95Å; H67-L71 VanDerWaalsContact O-N 3.16Å; Y68-L71 HydrophobicContact CD1-CD1 4.37Å; Y68-L71 PolarHBondContact O-N 2.82Å; L71-A73 PolarHBondContact O-N 3.36Å; L71-Y74 WeakPolarHBondContact O-CB 3.04Å; L71-Y74 PolarHBondContact O-N 3.47Å; L71-Y74 VanDerWaalsContact O-N 3.1Å; L71-E75 PolarHBondContact O-N 3.42Å
72L96.8Very high91.9Very high2 Ų275.8 Ų75.81%0.0136%0.357CS..Hα-helixtrans-62.9-42.8177.8-166.774.5000111.6L3 I23 L56 Y68 Y74 E75 D76 I82 Q84L3-L72 HydrophobicContact CD1-CD2 3.77Å; L3-L72 HydrophobicContact CD1-CG 4.11Å; I23-L72 HydrophobicContact CD1-CB 4.21Å; I23-L72 HydrophobicContact CD1-CD2 4.1Å; I23-L72 HydrophobicContact CG1-CB 4.04Å; I23-L72 HydrophobicContact CG1-CD1 4.2Å; I23-L72 HydrophobicContact CG1-CD2 4.03Å; I23-L72 HydrophobicContact CG1-CG 4.32Å; L56-L72 HydrophobicContact CD2-CD1 3.34Å; L56-L72 HydrophobicContact CD2-CD2 3.78Å; L56-L72 HydrophobicContact CD2-CG 4.19Å; Y68-L72 WeakPolarHBondContact O-CB 3.22Å; Y68-L72 PolarHBondContact O-N 2.74Å; L72-Y74 PolarHBondContact O-N 3.03Å; L72-E75 PolarHBondContact O-N 2.01Å; L72-D76 VanDerWaalsContact O-CB 3.24Å; L72-D76 WeakPolarHBondContact O-CB 3.01Å; L72-D76 PolarHBondContact O-N 3.24Å; L72-I82 HydrophobicContact CD1-CD1 3.78Å; L72-I82 HydrophobicContact CD1-CG2 4.28Å; L72-I82 HydrophobicContact CD2-CG2 4.21Å; L72-I82 HydrophobicContact CG-CD1 4.32Å; L72-I82 HydrophobicContact CG-CG2 4.35Å; L72-Q84 HydrophobicContact CD2-CG 4.25Å
73A96.8Very high93.1Very high33 Ų3369 Ų6927%0.27333%0.326SS..Hα-helixtrans-66.5-22.7176.100000113.1Q69 Q70 L71 R77Q69-A73 VanDerWaalsContact O-CB 3.31Å; Q69-A73 WeakPolarHBondContact O-CB 2.81Å; Q69-A73 PolarHBondContact O-N 3.01Å; Q70-A73 PolarHBondContact O-N 2.97Å; L71-A73 PolarHBondContact O-N 3.36Å; A73-R77 VanDerWaalsContact O-CG 3.32Å; A73-R77 WeakPolarHBondContact O-CG 3.26Å; A73-R77 PolarHBondContact O-N 3.18Å; A73-R77 PolarHBondContact O-NE 3.44Å
74Y97.4Very high94.3Very high135 Ų13560 Ų6053%0.52928%0.283SS..Hα-helixtrans-76.4-46.5170.4179.4-102.5000111.2Q70 L71 L72 D76 R77 L78Q70-Y74 PolarHBondContact O-N 3.22Å; Q70-Y74 VanDerWaalsContact O-N 3.08Å; L71-Y74 WeakPolarHBondContact O-CB 3.04Å; L71-Y74 PolarHBondContact O-N 3.47Å; L71-Y74 VanDerWaalsContact O-N 3.1Å; L72-Y74 PolarHBondContact O-N 3.03Å; Y74-D76 PolarHBondContact O-N 2.99Å; Y74-R77 PolarHBondContact O-N 3.16Å; Y74-L78 HydrophobicContact CD1-CD1 4.05Å; Y74-L78 HydrophobicContact CE1-CD1 3.49Å; Y74-L78 VanDerWaalsContact CE1-CD1 3.49Å; Y74-L78 HydrophobicContact CE1-CG 4.38Å; Y74-L78 PolarHBondContact O-N 3.35Å
75E98.1Very high95.3Very high3 Ų357.7 Ų57.71%0.01427%0.272CS..Hα-helixtrans-57.7-46.7174.9-174.3-177.5175.600112.1H26 R29 R33 L71 L72 R77 L78 Y79 I82H26-E75 IonicContact CE1-OE1 3.4Å; H26-E75 IonicContact CE1-OE2 2.79Å; H26-E75 IonicContact CG-OE2 3.66Å; H26-E75 IonicContact ND1-OE1 3.45Å; H26-E75 PolarHBondContact ND1-OE1 2.64Å; H26-E75 IonicContact ND1-OE2 3.64Å; H26-E75 PolarHBondContact ND1-OE2 3.48Å; R29-E75 IonicContact CZ-OE1 3.44Å; R29-E75 IonicContact CZ-OE2 3.65Å; R29-E75 IonicContact NE-OE1 2.79Å; R29-E75 PolarHBondContact NE-OE1 2.83Å; R29-E75 IonicContact NE-OE2 2.81Å; R29-E75 PolarHBondContact NE-OE2 2.79Å; R29-E75 IonicContact NH2-OE1 2.81Å; R29-E75 IonicContact NH2-OE2 3.5Å; R29-E75 PolarHBondContact NH2-OE2 3.11Å; R33-E75 IonicContact CZ-OE1 3.37Å; R33-E75 VanDerWaalsContact CZ-OE1 3.24Å; R33-E75 IonicContact NH1-OE1 2.78Å; R33-E75 PolarHBondContact NH1-OE1 3.28Å; R33-E75 IonicContact NH2-OE1 3.96Å; R33-E75 PolarHBondContact NH2-OE1 3.3Å; L71-E75 PolarHBondContact O-N 3.42Å; L72-E75 PolarHBondContact O-N 2.01Å; E75-R77 VanDerWaalsContact C-N 3.31Å; E75-R77 PolarHBondContact O-N 3.21Å; E75-L78 WeakPolarHBondContact O-CB 3.35Å; E75-L78 PolarHBondContact O-N 3.32Å; E75-Y79 HydrophobicContact CG-CD2 3.77Å; E75-Y79 HydrophobicContact CG-CE2 4.14Å; E75-Y79 WeakPolarHBondContact O-CD2 3.39Å; E75-Y79 PolarHBondContact O-N 3.3Å; E75-I82 HydrophobicContact CB-CD1 4.09Å; E75-I82 HydrophobicContact CG-CD1 3.72Å
76D98.1Very high95.9Very high20 Ų2059.3 Ų59.311%0.10729%0.286CS..Hα-helixtrans-57.2-42.5178-173.682.5000112.4L3 H5 L72 Y74 L78 A80 I82L3-D76 HydrophobicContact CD1-CB 4.03Å; H5-D76 IonicContact CD2-OD1 2.6Å; H5-D76 IonicContact CE1-OD1 3.12Å; H5-D76 IonicContact CE1-OD2 2.72Å; H5-D76 IonicContact NE2-OD1 3.82Å; H5-D76 PolarHBondContact NE2-OD1 3.16Å; H5-D76 IonicContact NE2-OD2 2.78Å; L72-D76 VanDerWaalsContact O-CB 3.24Å; L72-D76 WeakPolarHBondContact O-CB 3.01Å; L72-D76 PolarHBondContact O-N 3.24Å; Y74-D76 PolarHBondContact O-N 2.99Å; D76-L78 PolarHBondContact O-N 3.47Å; D76-A80 VanDerWaalsContact O-CA 3.26Å; D76-A80 WeakPolarHBondContact O-CA 3.32Å; D76-A80 PolarHBondContact O-N 2.81Å; D76-I82 HydrophobicContact CB-CD1 4.28Å
77R97.8Very high96.4Very high184 Ų18455.4 Ų55.469%0.69426%0.261SS*.Hα-helixtrans-65.1-26.2176.2-80.2-178.1-73.3159.3-4.5113.5A73 Y74 E75A73-R77 VanDerWaalsContact O-CG 3.32Å; A73-R77 WeakPolarHBondContact O-CG 3.26Å; A73-R77 PolarHBondContact O-N 3.18Å; A73-R77 PolarHBondContact O-NE 3.44Å; Y74-R77 PolarHBondContact O-N 3.16Å; E75-R77 VanDerWaalsContact C-N 3.31Å; E75-R77 PolarHBondContact O-N 3.21Å
78L97.3Very high96.5Very high99 Ų9954.3 Ų54.352%0.51826%0.258SS..Hα-helixtrans-85-42.1-179.8-68.2177.1000112Y74 E75 D76Y74-L78 HydrophobicContact CD1-CD1 4.05Å; Y74-L78 HydrophobicContact CE1-CD1 3.49Å; Y74-L78 VanDerWaalsContact CE1-CD1 3.49Å; Y74-L78 HydrophobicContact CE1-CG 4.38Å; Y74-L78 PolarHBondContact O-N 3.35Å; E75-L78 WeakPolarHBondContact O-CB 3.35Å; E75-L78 PolarHBondContact O-N 3.32Å; D76-L78 PolarHBondContact O-N 3.47Å
79Y97.8Very high96.5Very high79 Ų7952.3 Ų52.331%0.3125%0.251SS..Hα-helixtrans-111.3-20.5-167.7-59.9-68.7000114.5E30 R33 E75 D81E30-Y79 VanDerWaalsContact CD-OH 3.31Å; E30-Y79 PolarHBondContact OE1-OH 3.23Å; E30-Y79 VanDerWaalsContact OE2-CZ 3.25Å; E30-Y79 PolarHBondContact OE2-OH 2.72Å; R33-Y79 VanDerWaalsContact CZ-CD2 3.48Å; E75-Y79 HydrophobicContact CG-CD2 3.77Å; E75-Y79 HydrophobicContact CG-CE2 4.14Å; E75-Y79 WeakPolarHBondContact O-CD2 3.39Å; E75-Y79 PolarHBondContact O-N 3.3Å; Y79-D81 WeakPolarHBondContact CB-OD1 3.39Å; Y79-D81 PolarHBondContact O-N 2.9Å; Y79-D81 VanDerWaalsContact O-N 3.16Å
80A97.8Very high96.4Very high32 Ų3251.8 Ų51.826%0.26425%0.253SS..  trans49.737.1-179.300000113.6H5 K8 D76H5-A80 VanDerWaalsContact CD2-C 3.46Å; H5-A80 PolarHBondContact CD2-O 2.64Å; H5-A80 WeakPolarHBondContact CE1-CA 3.25Å; H5-A80 PolarHBondContact ND1-O 2.6Å; K8-A80 WeakPolarHBondContact CE-O 3.28Å; D76-A80 VanDerWaalsContact O-CA 3.26Å; D76-A80 WeakPolarHBondContact O-CA 3.32Å; D76-A80 PolarHBondContact O-N 2.81Å
81D98.3Very high96.3Very high7 Ų753.7 Ų53.74%0.03726%0.26CS..  trans-124.516.9-172.264.34.8000113.4R33 T52 L53 F54 Y79R33-D81 IonicContact CZ-OD1 3.7Å; R33-D81 IonicContact CZ-OD2 3.9Å; R33-D81 IonicContact NE-OD1 3.67Å; R33-D81 IonicContact NE-OD2 3.51Å; R33-D81 PolarHBondContact NE-OD2 3.46Å; R33-D81 IonicContact NH2-OD1 2.75Å; R33-D81 PolarHBondContact NH2-OD1 2.78Å; R33-D81 IonicContact NH2-OD2 3.82Å; R33-D81 PolarHBondContact NH2-OD2 3.13Å; T52-D81 WeakPolarHBondContact O-CB 3.32Å; L53-D81 CarbonylContact C-O 3.58Å; L53-D81 WeakPolarHBondContact CA-O 3.34Å; F54-D81 HydrophobicContact CD2-CB 4.42Å; F54-D81 WeakPolarHBondContact CE2-OD2 3.42Å; F54-D81 PolarHBondContact N-O 3.33Å; Y79-D81 WeakPolarHBondContact CB-OD1 3.39Å; Y79-D81 PolarHBondContact O-N 2.9Å; Y79-D81 VanDerWaalsContact O-N 3.16Å
82I98.6Very high96.3Very high0 Ų058 Ų580%028%0.275CS..EExtended strand (participates in β ladder)trans-112.5119.3-175.2-65.3162.8000110.9L3 H5 F54 L56 L72 E75 D76 Q84L3-I82 HydrophobicContact CD1-CG2 3.92Å; H5-I82 PolarHBondContact CD2-N 2.94Å; H5-I82 PolarHBondContact CD2-O 2.98Å; H5-I82 PolarHBondContact NE2-O 2.76Å; F54-I82 HydrophobicContact CB-CG1 4.42Å; L56-I82 HydrophobicContact CD1-CG2 4.23Å; L56-I82 HydrophobicContact CD2-CG2 4.21Å; L72-I82 HydrophobicContact CD1-CD1 3.78Å; L72-I82 HydrophobicContact CD1-CG2 4.28Å; L72-I82 HydrophobicContact CD2-CG2 4.21Å; L72-I82 HydrophobicContact CG-CD1 4.32Å; L72-I82 HydrophobicContact CG-CG2 4.35Å; E75-I82 HydrophobicContact CB-CD1 4.09Å; E75-I82 HydrophobicContact CG-CD1 3.72Å; D76-I82 HydrophobicContact CB-CD1 4.28Å; I82-Q84 HydrophobicContact CG2-CB 4.48Å
83L98.6Very high96.3Very high0 Ų060.3 Ų60.30%029%0.287CS..EExtended strand (participates in β ladder)trans-98.4118.4167.4-57.3-177000109H5 L53 F54 L55 L56 W85 W104H5-L83 HydrophobicContact CB-CD2 4.39Å; L53-L83 HydrophobicContact CD1-CD1 4.16Å; L53-L83 HydrophobicContact CD2-CD1 4.45Å; L53-L83 HydrophobicContact CD2-CD2 4.39Å; L53-L83 HydrophobicContact CD2-CG 4.17Å; F54-L83 PolarHBondContact O-N 3.28Å; L55-L83 HydrophobicContact CD2-CB 4.16Å; L55-L83 HydrophobicContact CD2-CD1 3.97Å; L56-L83 PolarHBondContact N-O 3.13Å; L83-W85 HydrophobicContact CB-CH2 3.53Å; L83-W85 HydrophobicContact CB-CZ2 4.3Å; L83-W85 HydrophobicContact CB-CZ3 3.65Å; L83-W85 HydrophobicContact CD1-CH2 3.91Å; L83-W85 HydrophobicContact CG-CH2 4.38Å; L83-W104 HydrophobicContact CD1-CD2 3.53Å; L83-W104 HydrophobicContact CD1-CE3 3.7Å; L83-W104 HydrophobicContact CD1-CG 4.05Å; L83-W104 HydrophobicContact CD1-CH2 4.12Å; L83-W104 HydrophobicContact CD1-CZ2 3.96Å; L83-W104 HydrophobicContact CD1-CZ3 3.97Å; L83-W104 HydrophobicContact CD2-CD2 4.49Å; L83-W104 HydrophobicContact CD2-CZ2 3.83Å
84Q98.1Very high96.3Very high0 Ų061.1 Ų61.10%029%0.287CS..EExtended strand (participates in β ladder)trans-121.8129.8-179-164.7-170.522.100111.7M1 L2 L3 L56 G57 L72 I82M1-Q84 CarbonylContact C-O 3.55Å; L2-Q84 HydrophobicContact CB-CB 4.27Å; L2-Q84 HydrophobicContact CB-CG 4.33Å; L2-Q84 HydrophobicContact CD1-CG 4.29Å; L2-Q84 PolarHBondContact N-O 3.16Å; L3-Q84 HydrophobicContact CB-CB 3.82Å; L3-Q84 HydrophobicContact CD1-CB 4.01Å; L3-Q84 HydrophobicContact CG-CB 3.99Å; L3-Q84 PolarHBondContact N-O 2.95Å; L3-Q84 PolarHBondContact O-N 2.72Å; L3-Q84 VanDerWaalsContact O-N 3.16Å; L56-Q84 HydrophobicContact CB-CG 4.25Å; L56-Q84 WeakPolarHBondContact O-CA 3.39Å; G57-Q84 PolarHBondContact O-NE2 3.35Å; L72-Q84 HydrophobicContact CD2-CG 4.25Å; I82-Q84 HydrophobicContact CG2-CB 4.48Å
85W97.8Very high96.2Very high15 Ų1559.6 Ų59.66%0.05729%0.292CS..EExtended strand (participates in β ladder)trans-112.8153171.7-64.8-96.8000111.7L55 L56 L83 F87 H100 F101 W104L55-W85 HydrophobicContact CB-CZ3 4.4Å; L55-W85 HydrophobicContact CD2-CH2 3.95Å; L55-W85 HydrophobicContact CD2-CZ3 3.95Å; L56-W85 PolarHBondContact O-N 2.85Å; L56-W85 VanDerWaalsContact O-N 3.1Å; L83-W85 HydrophobicContact CB-CH2 3.53Å; L83-W85 HydrophobicContact CB-CZ2 4.3Å; L83-W85 HydrophobicContact CB-CZ3 3.65Å; L83-W85 HydrophobicContact CD1-CH2 3.91Å; L83-W85 HydrophobicContact CG-CH2 4.38Å; W85-F87 HydrophobicContact CB-CD1 3.62Å; W85-F87 HydrophobicContact CB-CE1 3.86Å; W85-F87 PolarHBondContact O-N 3.32Å; W85-H100 AromaticContact CD1-CG 3.73Å; W85-H100 AromaticContact CD1-ND1 3.65Å; W85-H100 HydrophobicContact CD2-CB 3.76Å; W85-H100 HydrophobicContact CE3-CB 4.27Å; W85-H100 HydrophobicContact CG-CB 4.02Å; W85-H100 AromaticContact CG-CG 3.88Å; W85-H100 HydrophobicContact CZ2-CB 4.07Å; W85-H100 AromaticContact NE1-CG 3.99Å; W85-H100 AromaticContact NE1-ND1 3.94Å; W85-F101 HydrophobicContact CH2-CB 4.45Å; W85-W104 HydrophobicContact CZ2-CB 3.89Å; W85-W104 HydrophobicContact CZ2-CG 4.21Å
86D94.8Very high96.2Very high104 Ų10462.5 Ų62.556%0.55631%0.307SS*.EExtended strand (participates in β ladder)trans-83.468.6179.3-168.323.1000110.6L2 R65L2-D86 HydrophobicContact CD1-CB 4.02Å; L2-D86 HydrophobicContact CD2-CB 4.14Å; L2-D86 HydrophobicContact CG-CB 4.03Å; R65-D86 IonicContact NH2-OD1 2.71Å; R65-D86 PolarHBondContact NH2-OD1 2.71Å
87F94.6Very high96.2Very high17 Ų1761.7 Ų61.78%0.07530%0.302CS..EExtended strand (participates in β ladder)trans-135.9156.3168.575.1-85.5000109.6T58 W85 D89 N93 L96 K97 H100T58-F87 PolarHBondContact N-O 2.85Å; T58-F87 VanDerWaalsContact OG1-C 3.31Å; T58-F87 PolarHBondContact OG1-O 3.11Å; W85-F87 HydrophobicContact CB-CD1 3.62Å; W85-F87 HydrophobicContact CB-CE1 3.86Å; W85-F87 PolarHBondContact O-N 3.32Å; F87-D89 PolarHBondContact O-N 3.16Å; F87-N93 HydrophobicContact CD2-CB 3.87Å; F87-N93 HydrophobicContact CE2-CB 3.89Å; F87-L96 HydrophobicContact CB-CD2 3.82Å; F87-L96 HydrophobicContact CD2-CD2 4.02Å; F87-L96 HydrophobicContact CG-CD2 3.91Å; F87-L96 HydrophobicContact CG-CG 4.43Å; F87-K97 HydrophobicContact CE1-CB 4.42Å; F87-K97 HydrophobicContact CE2-CB 4.32Å; F87-K97 HydrophobicContact CZ-CB 3.65Å; F87-K97 HydrophobicContact CZ-CD 4.47Å; F87-K97 HydrophobicContact CZ-CG 4.03Å; F87-H100 AromaticContact CD1-CD2 3.96Å
88L93.6Very high96.2Very high83 Ų8355.3 Ų55.344%0.43528%0.281SS..EExtended strand (participates in β ladder)trans-66.8116.1176.6172.162.6000110.4S90 N93L88-S90 PolarHBondContact O-N 2.86Å; L88-S90 VanDerWaalsContact O-N 3.15Å; L88-N93 WeakPolarHBondContact O-CB 3.49Å; L88-N93 PolarHBondContact O-ND2 3.36Å
89D91.6Very high96.3Very high16 Ų1655.4 Ų55.49%0.08628%0.28CS..  trans-74.8107.7178.1-147.3-19.3000110.3G57 T58 F87 K97G57-D89 PolarHBondContact N-OD2 3.46Å; T58-D89 WeakPolarHBondContact O-CB 3.4Å; T58-D89 PolarHBondContact O-N 2.93Å; F87-D89 PolarHBondContact O-N 3.16Å; D89-K97 VanDerWaalsContact OD1-CE 3.27Å; D89-K97 WeakPolarHBondContact OD1-CE 2.96Å; D89-K97 IonicContact OD1-NZ 2.88Å; D89-K97 PolarHBondContact OD1-NZ 3.08Å; D89-K97 WeakPolarHBondContact OD2-CE 2.97Å; D89-K97 IonicContact OD2-NZ 2.95Å; D89-K97 PolarHBondContact OD2-NZ 3.47Å
90S92.6Very high96.3Very high39 Ų3954.2 Ų54.227%0.27328%0.278SS..  trans-147.6160.6-179.272.80000110.1L88 F92 N93 L94L88-S90 PolarHBondContact O-N 2.86Å; L88-S90 VanDerWaalsContact O-N 3.15Å; S90-F92 VanDerWaalsContact C-N 3.26Å; S90-F92 PolarHBondContact O-N 3.46Å; S90-N93 CarbonylContact O-C 3.54Å; S90-N93 PolarHBondContact O-N 3.47Å; S90-N93 PolarHBondContact OG-N 3.3Å; S90-N93 PolarHBondContact OG-ND2 3.1Å; S90-L94 PolarHBondContact O-N 2.93Å
91F91.6Very high96.3Very high168 Ų16852.9 Ų52.974%0.73727%0.266SS*.G310 helixtrans-53.5-43.3178.5-176.5-95.8000112.6N93 L94F91-N93 PolarHBondContact O-N 2.85Å; F91-L94 HydrophobicContact CD2-CD1 3.87Å; F91-L94 HydrophobicContact CE2-CD1 4.2Å; F91-L94 HydrophobicContact CG-CD1 4.46Å; F91-L94 WeakPolarHBondContact O-CB 3.48Å; F91-L94 VanDerWaalsContact O-CG 3.28Å; F91-L94 WeakPolarHBondContact O-CG 3.37Å; F91-L94 PolarHBondContact O-N 3.18Å
92F93.8Very high96.3Very high183 Ų18356.7 Ų56.780%0.80329%0.286SS*.G310 helixtrans-69.5-21.4178.9-67.6-67.5000113.7S90S90-F92 VanDerWaalsContact C-N 3.26Å; S90-F92 PolarHBondContact O-N 3.46Å
93N96.7Very high96.3Very high49 Ų4963.1 Ų63.126%0.26231%0.314SS..G310 helixtrans-93.87.6177.8-70.7-21.5000113.3F87 L88 S90 F91 T95 L96 K97F87-N93 HydrophobicContact CD2-CB 3.87Å; F87-N93 HydrophobicContact CE2-CB 3.89Å; L88-N93 WeakPolarHBondContact O-CB 3.49Å; L88-N93 PolarHBondContact O-ND2 3.36Å; S90-N93 CarbonylContact O-C 3.54Å; S90-N93 PolarHBondContact O-N 3.47Å; S90-N93 PolarHBondContact OG-N 3.3Å; S90-N93 PolarHBondContact OG-ND2 3.1Å; F91-N93 PolarHBondContact O-N 2.85Å; N93-T95 VanDerWaalsContact C-N 3.25Å; N93-T95 PolarHBondContact O-N 3.46Å; N93-L96 HydrophobicContact CB-CB 4.47Å; N93-L96 WeakPolarHBondContact O-CB 3.35Å; N93-L96 PolarHBondContact O-N 3.02Å; N93-K97 PolarHBondContact O-N 2.88Å
94L96.4Very high96.3Very high51 Ų5163.4 Ų63.427%0.26732%0.315SS..Hα-helixtrans-61.7-33.1175.9-70.5175.9000112.6S90 F91 L96 K97 E98S90-L94 PolarHBondContact O-N 2.93Å; F91-L94 HydrophobicContact CD2-CD1 3.87Å; F91-L94 HydrophobicContact CE2-CD1 4.2Å; F91-L94 HydrophobicContact CG-CD1 4.46Å; F91-L94 WeakPolarHBondContact O-CB 3.48Å; F91-L94 VanDerWaalsContact O-CG 3.28Å; F91-L94 WeakPolarHBondContact O-CG 3.37Å; F91-L94 PolarHBondContact O-N 3.18Å; L94-L96 VanDerWaalsContact C-N 3.34Å; L94-K97 WeakPolarHBondContact O-CB 3.24Å; L94-K97 PolarHBondContact O-N 2.89Å; L94-E98 PolarHBondContact O-N 3.2Å
95T97.1Very high96.3Very high103 Ų10365 Ų6563%0.63232%0.323SS*.Hα-helixtrans-65.9-38172.6-53.80000111.7N93 E98 I99N93-T95 VanDerWaalsContact C-N 3.25Å; N93-T95 PolarHBondContact O-N 3.46Å; T95-E98 WeakPolarHBondContact O-CB 3.46Å; T95-E98 PolarHBondContact O-N 2.74Å; T95-I99 HydrophobicContact CG2-CD1 4.27Å; T95-I99 WeakPolarHBondContact O-CG1 3.41Å; T95-I99 PolarHBondContact O-N 3.16Å
96L97.6Very high96.2Very high64 Ų6470 Ų7034%0.33535%0.351SS..Hα-helixtrans-66.1-41.6175.3179.661000111.1F87 N93 L94 E98 I99 H100F87-L96 HydrophobicContact CB-CD2 3.82Å; F87-L96 HydrophobicContact CD2-CD2 4.02Å; F87-L96 HydrophobicContact CG-CD2 3.91Å; F87-L96 HydrophobicContact CG-CG 4.43Å; N93-L96 HydrophobicContact CB-CB 4.47Å; N93-L96 WeakPolarHBondContact O-CB 3.35Å; N93-L96 PolarHBondContact O-N 3.02Å; L94-L96 VanDerWaalsContact C-N 3.34Å; L96-E98 PolarHBondContact O-N 2.82Å; L96-I99 PolarHBondContact O-N 2.89Å; L96-H100 PolarHBondContact O-CD2 3.12Å; L96-H100 VanDerWaalsContact O-CD2 3.27Å; L96-H100 PolarHBondContact O-N 3.27Å
97K97.9Very high96.3Very high2 Ų269.5 Ų69.51%0.00935%0.347CS..Hα-helixtrans-54.6-42.3171.7-172.4173.3-75.7-1670111.1K20 S21 L55 F87 D89 N93 L94 H100 F101K20-K97 HydrophobicContact CB-CD 4.49Å; K20-K97 HydrophobicContact CG-CD 4.26Å; S21-K97 PolarHBondContact O-NZ 3.21Å; L55-K97 HydrophobicContact CB-CD 3.95Å; L55-K97 HydrophobicContact CB-CG 4.12Å; L55-K97 HydrophobicContact CD1-CG 4.49Å; L55-K97 WeakPolarHBondContact O-CE 3.44Å; L55-K97 PolarHBondContact O-NZ 3.48Å; F87-K97 HydrophobicContact CE1-CB 4.42Å; F87-K97 HydrophobicContact CE2-CB 4.32Å; F87-K97 HydrophobicContact CZ-CB 3.65Å; F87-K97 HydrophobicContact CZ-CD 4.47Å; F87-K97 HydrophobicContact CZ-CG 4.03Å; D89-K97 VanDerWaalsContact OD1-CE 3.27Å; D89-K97 WeakPolarHBondContact OD1-CE 2.96Å; D89-K97 IonicContact OD1-NZ 2.88Å; D89-K97 PolarHBondContact OD1-NZ 3.08Å; D89-K97 WeakPolarHBondContact OD2-CE 2.97Å; D89-K97 IonicContact OD2-NZ 2.95Å; D89-K97 PolarHBondContact OD2-NZ 3.47Å; N93-K97 PolarHBondContact O-N 2.88Å; L94-K97 WeakPolarHBondContact O-CB 3.24Å; L94-K97 PolarHBondContact O-N 2.89Å; K97-H100 PolarHBondContact O-N 2.6Å; K97-F101 PolarHBondContact O-N 2.78Å
98E98.1Very high96.5Very high51 Ų5172.6 Ų72.624%0.23836%0.359CS..Hα-helixtrans-66.3-47.7178.8-178.268.3141.900113.4L94 T95 L96 H100 F101 L102 K117L94-E98 PolarHBondContact O-N 3.2Å; T95-E98 WeakPolarHBondContact O-CB 3.46Å; T95-E98 PolarHBondContact O-N 2.74Å; L96-E98 PolarHBondContact O-N 2.82Å; E98-H100 PolarHBondContact O-N 2.72Å; E98-F101 PolarHBondContact O-N 2.95Å; E98-F101 VanDerWaalsContact O-N 3.16Å; E98-L102 HydrophobicContact CG-CD1 3.97Å; E98-L102 HydrophobicContact CG-CG 4.31Å; E98-L102 WeakPolarHBondContact O-CG 3.39Å; E98-L102 PolarHBondContact O-N 3.31Å; E98-K117 IonicContact OE1-NZ 3.45Å; E98-K117 PolarHBondContact OE1-NZ 3.46Å; E98-K117 WeakPolarHBondContact OE2-CE 3.22Å; E98-K117 IonicContact OE2-NZ 3.92Å; E98-K117 PolarHBondContact OE2-NZ 3.15Å
99I98.2Very high96.6Very high100 Ų10068.9 Ų68.951%0.51334%0.34SS..Hα-helixtrans-59.1-40.4178.5-67.8166.4000110.4T95 L96 K103T95-I99 HydrophobicContact CG2-CD1 4.27Å; T95-I99 WeakPolarHBondContact O-CG1 3.41Å; T95-I99 PolarHBondContact O-N 3.16Å; L96-I99 PolarHBondContact O-N 2.89Å; I99-K103 WeakPolarHBondContact O-CB 3.05Å; I99-K103 PolarHBondContact O-N 3.46Å
100H98.1Very high96.7Very high54 Ų5472.3 Ų72.325%0.2536%0.363CS..Hα-helixtrans-63-44.8175.9-82.5-47.4000113W85 F87 L96 K97 E98 W104W85-H100 AromaticContact CD1-CG 3.73Å; W85-H100 AromaticContact CD1-ND1 3.65Å; W85-H100 HydrophobicContact CD2-CB 3.76Å; W85-H100 HydrophobicContact CE3-CB 4.27Å; W85-H100 HydrophobicContact CG-CB 4.02Å; W85-H100 AromaticContact CG-CG 3.88Å; W85-H100 HydrophobicContact CZ2-CB 4.07Å; W85-H100 AromaticContact NE1-CG 3.99Å; W85-H100 AromaticContact NE1-ND1 3.94Å; F87-H100 AromaticContact CD1-CD2 3.96Å; L96-H100 PolarHBondContact O-CD2 3.12Å; L96-H100 VanDerWaalsContact O-CD2 3.27Å; L96-H100 PolarHBondContact O-N 3.27Å; K97-H100 PolarHBondContact O-N 2.6Å; E98-H100 PolarHBondContact O-N 2.72Å; H100-W104 WeakPolarHBondContact O-CB 3.17Å; H100-W104 PolarHBondContact O-N 3.34Å
101F98.4Very high96.7Very high4 Ų477.4 Ų77.42%0.01839%0.388CS..Hα-helixtrans-63.2-48.4176.4166.5-111.5000112.1V18 L55 W85 K97 E98 K103 W104 L105 V115V18-F101 HydrophobicContact CB-CE2 4.33Å; V18-F101 HydrophobicContact CB-CZ 4.18Å; V18-F101 HydrophobicContact CG1-CD1 4.4Å; V18-F101 HydrophobicContact CG1-CD2 3.97Å; V18-F101 HydrophobicContact CG1-CE1 4.21Å; V18-F101 HydrophobicContact CG1-CE2 3.76Å; V18-F101 HydrophobicContact CG1-CG 4.3Å; V18-F101 HydrophobicContact CG1-CZ 3.91Å; V18-F101 HydrophobicContact CG2-CE1 4.48Å; V18-F101 HydrophobicContact CG2-CE2 3.7Å; V18-F101 HydrophobicContact CG2-CZ 3.6Å; L55-F101 HydrophobicContact CD1-CB 3.64Å; L55-F101 HydrophobicContact CD1-CD1 4.36Å; L55-F101 HydrophobicContact CD1-CD2 4.11Å; L55-F101 HydrophobicContact CD1-CG 3.75Å; L55-F101 HydrophobicContact CD2-CB 4.19Å; L55-F101 HydrophobicContact CD2-CD2 3.75Å; L55-F101 HydrophobicContact CD2-CG 4.2Å; W85-F101 HydrophobicContact CH2-CB 4.45Å; K97-F101 PolarHBondContact O-N 2.78Å; E98-F101 PolarHBondContact O-N 2.95Å; E98-F101 VanDerWaalsContact O-N 3.16Å; F101-K103 VanDerWaalsContact C-N 3.29Å; F101-K103 PolarHBondContact O-N 3.04Å; F101-W104 WeakPolarHBondContact O-CA 3.47Å; F101-W104 WeakPolarHBondContact O-CB 3.32Å; F101-W104 PolarHBondContact O-N 3.32Å; F101-L105 HydrophobicContact CE1-CD2 4.46Å; F101-L105 HydrophobicContact CE2-CB 4.34Å; F101-L105 HydrophobicContact CE2-CD1 4.46Å; F101-L105 HydrophobicContact CZ-CB 4.27Å; F101-L105 HydrophobicContact CZ-CD1 4.15Å; F101-L105 HydrophobicContact CZ-CD2 4.21Å; F101-L105 HydrophobicContact CZ-CG 4.47Å; F101-L105 WeakPolarHBondContact O-CB 3.43Å; F101-L105 PolarHBondContact O-N 2.87Å; F101-V115 HydrophobicContact CE1-CG1 4.18Å; F101-V115 HydrophobicContact CZ-CG1 3.89Å
102L98.3Very high96.8Very high87 Ų8770.6 Ų70.646%0.45536%0.36SS..Hα-helixtrans-60.4-39.9179.8-69.4174.6000112E98 W104 L105 D106E98-L102 HydrophobicContact CG-CD1 3.97Å; E98-L102 HydrophobicContact CG-CG 4.31Å; E98-L102 WeakPolarHBondContact O-CG 3.39Å; E98-L102 PolarHBondContact O-N 3.31Å; L102-W104 VanDerWaalsContact C-N 3.33Å; L102-W104 PolarHBondContact O-N 3.21Å; L102-L105 PolarHBondContact O-N 3.03Å; L102-D106 WeakPolarHBondContact O-CB 3.3Å; L102-D106 PolarHBondContact O-N 3.22Å
103K98.2Very high96.8Very high136 Ų13664 Ų6459%0.59134%0.335SS*.Hα-helixtrans-63.6-39.4173.6-178.7173.6-179.4175.70112.2I99 F101 I107I99-K103 WeakPolarHBondContact O-CB 3.05Å; I99-K103 PolarHBondContact O-N 3.46Å; F101-K103 VanDerWaalsContact C-N 3.29Å; F101-K103 PolarHBondContact O-N 3.04Å; K103-I107 HydrophobicContact CG-CD1 3.88Å; K103-I107 WeakPolarHBondContact O-CD1 3.48Å; K103-I107 VanDerWaalsContact O-CG1 3.24Å; K103-I107 WeakPolarHBondContact O-CG1 3.34Å; K103-I107 PolarHBondContact O-N 3.07Å
104W98.3Very high96.8Very high5 Ų562.4 Ų62.42%0.01933%0.326CS..Hα-helixtrans-67.2-43.5177.7-177.996.4000111.6N4 H5 L53 L83 W85 H100 F101 L102 D106 I107 Y108 C109N4-W104 PolarHBondContact OD1-NE1 3.1Å; H5-W104 WeakPolarHBondContact O-CZ2 3.41Å; L53-W104 HydrophobicContact CD1-CH2 3.6Å; L53-W104 HydrophobicContact CD1-CZ3 3.57Å; L83-W104 HydrophobicContact CD1-CD2 3.53Å; L83-W104 HydrophobicContact CD1-CE3 3.7Å; L83-W104 HydrophobicContact CD1-CG 4.05Å; L83-W104 HydrophobicContact CD1-CH2 4.12Å; L83-W104 HydrophobicContact CD1-CZ2 3.96Å; L83-W104 HydrophobicContact CD1-CZ3 3.97Å; L83-W104 HydrophobicContact CD2-CD2 4.49Å; L83-W104 HydrophobicContact CD2-CZ2 3.83Å; W85-W104 HydrophobicContact CZ2-CB 3.89Å; W85-W104 HydrophobicContact CZ2-CG 4.21Å; H100-W104 WeakPolarHBondContact O-CB 3.17Å; H100-W104 PolarHBondContact O-N 3.34Å; F101-W104 WeakPolarHBondContact O-CA 3.47Å; F101-W104 WeakPolarHBondContact O-CB 3.32Å; F101-W104 PolarHBondContact O-N 3.32Å; L102-W104 VanDerWaalsContact C-N 3.33Å; L102-W104 PolarHBondContact O-N 3.21Å; W104-D106 PolarHBondContact O-N 3.42Å; W104-I107 PolarHBondContact O-N 3.23Å; W104-Y108 HydrophobicContact CB-CD2 4.47Å; W104-Y108 AromaticContact CD1-CD2 3.32Å; W104-Y108 AromaticContact CD1-CE2 3.42Å; W104-Y108 VanDerWaalsContact CD1-CE2 3.42Å; W104-Y108 AromaticContact CD2-CD2 3.86Å; W104-Y108 HydrophobicContact CD2-CD2 3.86Å; W104-Y108 AromaticContact CE2-CD2 3.58Å; W104-Y108 AromaticContact CG-CD2 3.67Å; W104-Y108 HydrophobicContact CG-CD2 3.67Å; W104-Y108 HydrophobicContact CG-CE2 4.14Å; W104-Y108 HydrophobicContact CZ2-CD2 4.32Å; W104-Y108 HydrophobicContact CZ2-CG 4.48Å; W104-Y108 AromaticContact NE1-CD2 3.24Å; W104-Y108 AromaticContact NE1-CE2 3.54Å; W104-Y108 VanDerWaalsContact O-CD2 3.3Å; W104-Y108 WeakPolarHBondContact O-CD2 3.45Å; W104-Y108 PolarHBondContact O-N 3.49Å; W104-C109 WeakPolarHBondContact CH2-SG 3.27Å; W104-C109 WeakPolarHBondContact CZ3-SG 3.44Å
105L97.9Very high96.8Very high33 Ų3362.7 Ų62.717%0.17333%0.33CS..Hα-helixtrans-57.8-46.6176.1-176.176000111.5L16 F101 L102 I107 C109 V115L16-L105 HydrophobicContact CD1-CD1 3.62Å; F101-L105 HydrophobicContact CE1-CD2 4.46Å; F101-L105 HydrophobicContact CE2-CB 4.34Å; F101-L105 HydrophobicContact CE2-CD1 4.46Å; F101-L105 HydrophobicContact CZ-CB 4.27Å; F101-L105 HydrophobicContact CZ-CD1 4.15Å; F101-L105 HydrophobicContact CZ-CD2 4.21Å; F101-L105 HydrophobicContact CZ-CG 4.47Å; F101-L105 WeakPolarHBondContact O-CB 3.43Å; F101-L105 PolarHBondContact O-N 2.87Å; L102-L105 PolarHBondContact O-N 3.03Å; L105-I107 VanDerWaalsContact C-N 3.33Å; L105-I107 PolarHBondContact O-N 2.84Å; L105-C109 HydrophobicContact CD1-CB 3.77Å; L105-C109 CarbonylContact O-C 3.6Å; L105-C109 VanDerWaalsContact O-CA 3.32Å; L105-C109 WeakPolarHBondContact O-CA 3.25Å; L105-C109 WeakPolarHBondContact O-CB 3.38Å; L105-C109 PolarHBondContact O-N 3.02Å; L105-V115 HydrophobicContact CD1-CG2 3.96Å; L105-V115 HydrophobicContact CD2-CG2 4.05Å
106D97.3Very high96.8Very high122 Ų12260 Ų6065%0.65231%0.309SS*.Hα-helixtrans-60.5-39.7177.4-179.166.4000112.7L102 W104L102-D106 WeakPolarHBondContact O-CB 3.3Å; L102-D106 PolarHBondContact O-N 3.22Å; W104-D106 PolarHBondContact O-N 3.42Å
107I97.1Very high96.9Very high92 Ų9260.4 Ų60.447%0.47231%0.308SS..Hα-helixtrans-77.6-44.1-177.5-67.1167.6000112.2K103 W104 L105K103-I107 HydrophobicContact CG-CD1 3.88Å; K103-I107 WeakPolarHBondContact O-CD1 3.48Å; K103-I107 VanDerWaalsContact O-CG1 3.24Å; K103-I107 WeakPolarHBondContact O-CG1 3.34Å; K103-I107 PolarHBondContact O-N 3.07Å; W104-I107 PolarHBondContact O-N 3.23Å; L105-I107 VanDerWaalsContact C-N 3.33Å; L105-I107 PolarHBondContact O-N 2.84Å
108Y97.2Very high96.8Very high82 Ų8260.8 Ų60.832%0.32231%0.313SS..Hα-helixtrans-108.1-20.4-166.4-61.5-68.5000114.2M1 P6 C9 W104 P110M1-Y108 HydrophobicContact CE-CE2 4.2Å; P6-Y108 HydrophobicContact CB-CD1 3.53Å; P6-Y108 HydrophobicContact CB-CE1 3.95Å; P6-Y108 HydrophobicContact CB-CG 4.12Å; C9-Y108 WeakPolarHBondContact CB-O 3.29Å; W104-Y108 HydrophobicContact CB-CD2 4.47Å; W104-Y108 AromaticContact CD1-CD2 3.32Å; W104-Y108 AromaticContact CD1-CE2 3.42Å; W104-Y108 VanDerWaalsContact CD1-CE2 3.42Å; W104-Y108 AromaticContact CD2-CD2 3.86Å; W104-Y108 HydrophobicContact CD2-CD2 3.86Å; W104-Y108 AromaticContact CE2-CD2 3.58Å; W104-Y108 AromaticContact CG-CD2 3.67Å; W104-Y108 HydrophobicContact CG-CD2 3.67Å; W104-Y108 HydrophobicContact CG-CE2 4.14Å; W104-Y108 HydrophobicContact CZ2-CD2 4.32Å; W104-Y108 HydrophobicContact CZ2-CG 4.48Å; W104-Y108 AromaticContact NE1-CD2 3.24Å; W104-Y108 AromaticContact NE1-CE2 3.54Å; W104-Y108 VanDerWaalsContact O-CD2 3.3Å; W104-Y108 WeakPolarHBondContact O-CD2 3.45Å; W104-Y108 PolarHBondContact O-N 3.49Å; Y108-P110 VanDerWaalsContact C-CD 3.43Å
109C96.6Very high96.8Very high6 Ų661.3 Ų61.34%0.04132%0.317CS..  trans-134.141.8-171-50.40000113.2C9 L16 W104 L105 N111 V112C9-C109 HydrophobicContact CB-CB 3.74Å; C9-C109 WeakPolarHBondContact CB-SG 3.43Å; C9-C109 WeakPolarHBondContact SG-CB 3.32Å; C9-C109 CovalentContact SG-SG 2.01Å; C9-C109 PolarHBondContact SG-SG 3.07Å; L16-C109 HydrophobicContact CD1-CB 4.23Å; W104-C109 WeakPolarHBondContact CH2-SG 3.27Å; W104-C109 WeakPolarHBondContact CZ3-SG 3.44Å; L105-C109 HydrophobicContact CD1-CB 3.77Å; L105-C109 CarbonylContact O-C 3.6Å; L105-C109 VanDerWaalsContact O-CA 3.32Å; L105-C109 WeakPolarHBondContact O-CA 3.25Å; L105-C109 WeakPolarHBondContact O-CB 3.38Å; L105-C109 PolarHBondContact O-N 3.02Å; C109-N111 PolarHBondContact O-N 3.33Å; C109-V112 HydrophobicContact CB-CG2 3.78Å; C109-V112 PolarHBondContact O-N 3.06Å
110P93.6Very high96.8Very high88 Ų8857.4 Ų57.457%0.57130%0.298SS*.THydrogen-bonded Turntrans-64.6-17.7-170.328.4-37.4000113.9Y108Y108-P110 VanDerWaalsContact C-CD 3.43Å
111N91.9Very high96.8Very high146 Ų14659.9 Ų59.978%0.78131%0.312SS*.THydrogen-bonded Turntrans-104.82.2-174.9-59.2-43.7000113.6C109 P113C109-N111 PolarHBondContact O-N 3.33Å; N111-P113 WeakPolarHBondContact O-CD 3.48Å
112V94.6Very high96.7Very high25 Ų2562.7 Ų62.715%0.15233%0.33CS..  trans-68.1121.2178.9172.40000109.1V13 L16 C109 F114 V115V13-V112 HydrophobicContact CB-CG2 4.21Å; V13-V112 HydrophobicContact CG1-CG2 4.03Å; L16-V112 HydrophobicContact CB-CG1 4.47Å; L16-V112 HydrophobicContact CD1-CB 4.46Å; L16-V112 HydrophobicContact CD1-CG1 4.18Å; L16-V112 HydrophobicContact CD1-CG2 4.08Å; L16-V112 HydrophobicContact CG-CG1 3.88Å; L16-V112 HydrophobicContact CG-CG2 4.19Å; C109-V112 HydrophobicContact CB-CG2 3.78Å; C109-V112 PolarHBondContact O-N 3.06Å; V112-F114 VanDerWaalsContact CG1-O 3.25Å; V112-F114 WeakPolarHBondContact CG1-O 3.48Å; V112-V115 HydrophobicContact CG1-CG2 4.48Å
113P93.9Very high96.7Very high44 Ų4466.2 Ų66.229%0.28634%0.342SS..  trans-65.5-40.7-177.4-25.835.6000114.6V13 Y14 N111 P138V13-P113 WeakPolarHBondContact O-CD 3.47Å; Y14-P113 HydrophobicContact CD2-CG 4.33Å; Y14-P113 WeakPolarHBondContact O-CD 3.33Å; N111-P113 WeakPolarHBondContact O-CD 3.48Å; P113-P138 HydrophobicContact CB-CB 3.89Å; P113-P138 HydrophobicContact CB-CG 3.76Å
114F96.1Very high96.6Very high15 Ų1560.5 Ų60.57%0.06632%0.319CS..EExtended strand (participates in β ladder)trans-135.5142.5-172.6-62-68.6000112.3Y14 M15 L16 V112 L133 R136 P138 L142Y14-F114 HydrophobicContact CD2-CD2 4.42Å; Y14-F114 HydrophobicContact CE1-CD2 4.14Å; Y14-F114 AromaticContact CE2-CD2 3.79Å; Y14-F114 HydrophobicContact CE2-CD2 3.79Å; Y14-F114 AromaticContact CE2-CE2 3.68Å; Y14-F114 HydrophobicContact CE2-CE2 3.68Å; Y14-F114 AromaticContact CZ-CD2 3.63Å; Y14-F114 AromaticContact CZ-CE2 3.62Å; Y14-F114 PolarHBondContact O-N 3.42Å; Y14-F114 WeakPolarHBondContact OH-CE2 3.49Å; M15-F114 VanDerWaalsContact CA-O 3.28Å; M15-F114 WeakPolarHBondContact CA-O 3.46Å; M15-F114 HydrophobicContact CB-CB 4.43Å; M15-F114 HydrophobicContact CG-CB 4.22Å; L16-F114 PolarHBondContact N-O 2.91Å; V112-F114 VanDerWaalsContact CG1-O 3.25Å; V112-F114 WeakPolarHBondContact CG1-O 3.48Å; F114-L133 HydrophobicContact CB-CD1 4.06Å; F114-L133 HydrophobicContact CD1-CD1 4.49Å; F114-L133 HydrophobicContact CD1-CD2 3.71Å; F114-L133 HydrophobicContact CD2-CD1 4.16Å; F114-L133 HydrophobicContact CD2-CD2 4.43Å; F114-L133 HydrophobicContact CE1-CD2 3.83Å; F114-L133 HydrophobicContact CE2-CB 4.44Å; F114-L133 HydrophobicContact CG-CD1 3.98Å; F114-L133 HydrophobicContact CG-CD2 4.03Å; F114-L133 HydrophobicContact CZ-CD2 4.25Å; F114-R136 HydrophobicContact CZ-CB 4.24Å; F114-P138 HydrophobicContact CE2-CG 4.13Å; F114-P138 HydrophobicContact CZ-CB 4.47Å; F114-P138 HydrophobicContact CZ-CG 4.1Å; F114-L142 HydrophobicContact CD1-CD2 4.21Å; F114-L142 HydrophobicContact CE1-CD2 3.85Å
115V97.1Very high96.6Very high58 Ų5864.2 Ų64.235%0.35234%0.339SS..EExtended strand (participates in β ladder)trans-125.7121.8171.4179.80000107.9L16 V18 F101 L105 V112L16-V115 HydrophobicContact CB-CG2 4.4Å; L16-V115 WeakPolarHBondContact O-CA 3.4Å; V18-V115 HydrophobicContact CB-CG1 4.35Å; V18-V115 HydrophobicContact CG2-CG1 3.81Å; F101-V115 HydrophobicContact CE1-CG1 4.18Å; F101-V115 HydrophobicContact CZ-CG1 3.89Å; L105-V115 HydrophobicContact CD1-CG2 3.96Å; L105-V115 HydrophobicContact CD2-CG2 4.05Å; V112-V115 HydrophobicContact CG1-CG2 4.48Å
116F97.5Very high96.3Very high46 Ų4663.9 Ų63.920%0.20234%0.338CS..EExtended strand (participates in β ladder)trans-92.9135.4161170.7-91.3000108.7M15 L16 V17 V18 W36 V124 L129M15-F116 HydrophobicContact CE-CB 3.16Å; M15-F116 HydrophobicContact CE-CG 4.24Å; L16-F116 PolarHBondContact O-N 3.04Å; V17-F116 HydrophobicContact CG1-CD1 4.1Å; V18-F116 PolarHBondContact N-O 3.06Å; W36-F116 HydrophobicContact CH2-CE1 4.45Å; W36-F116 AromaticContact CZ3-CE1 3.99Å; W36-F116 HydrophobicContact CZ3-CE1 3.99Å; F116-V124 HydrophobicContact CE1-CG2 3.67Å; F116-V124 HydrophobicContact CE2-CG1 4.26Å; F116-V124 HydrophobicContact CE2-CG2 4.16Å; F116-V124 HydrophobicContact CZ-CB 4.4Å; F116-V124 HydrophobicContact CZ-CG1 4.16Å; F116-V124 HydrophobicContact CZ-CG2 3.32Å; F116-L129 HydrophobicContact CB-CD2 4.03Å; F116-L129 HydrophobicContact CD2-CD2 3.78Å; F116-L129 HydrophobicContact CG-CD2 3.96Å
117K97.9Very high96.1Very high73 Ų7363 Ų6332%0.31734%0.338SS..EExtended strand (participates in β ladder)trans-127.9129.8176.4-172-177.7166-142.40111V18 E98V18-K117 VanDerWaalsContact O-CA 3.26Å; V18-K117 WeakPolarHBondContact O-CA 3.41Å; E98-K117 IonicContact OE1-NZ 3.45Å; E98-K117 PolarHBondContact OE1-NZ 3.46Å; E98-K117 WeakPolarHBondContact OE2-CE 3.22Å; E98-K117 IonicContact OE2-NZ 3.92Å; E98-K117 PolarHBondContact OE2-NZ 3.15Å
118G97.3Very high96Very high10 Ų1063.1 Ų63.110%0.10334%0.339CS..EExtended strand (participates in β ladder)trans-143.5177.9-179.200000113.6V18 K20V18-G118 PolarHBondContact O-N 3.15Å; K20-G118 PolarHBondContact N-O 3.34Å
119D98.1Very high95.8Very high62 Ų6260.9 Ų60.933%0.33233%0.333SS..EExtended strand (participates in β ladder)trans-95.2166.5168.2-74.9-55.8000110.4K20 D121 V122K20-D119 WeakPolarHBondContact CE-OD1 3.31Å; K20-D119 IonicContact NZ-OD1 3.76Å; K20-D119 PolarHBondContact NZ-OD1 3.44Å; K20-D119 IonicContact NZ-OD2 3.94Å; K20-D119 PolarHBondContact NZ-OD2 2.96Å; D119-D121 VanDerWaalsContact C-N 3.27Å; D119-D121 WeakPolarHBondContact CB-OD1 3.24Å; D119-D121 PolarHBondContact O-N 2.72Å; D119-V122 WeakPolarHBondContact O-CG2 3.22Å
120D97.8Very high95.7Very high18 Ų1861.6 Ų61.610%0.09634%0.336CS..THydrogen-bonded Turntrans-83.13.4-17767.211.9000114.7V19 K20 S21 Q25 R28 I32V19-D120 HydrophobicContact CG1-CB 3.82Å; K20-D120 PolarHBondContact O-N 3.38Å; S21-D120 WeakPolarHBondContact CA-OD2 3.29Å; S21-D120 VanDerWaalsContact CB-OD2 3.28Å; S21-D120 WeakPolarHBondContact CB-OD2 3.3Å; S21-D120 PolarHBondContact OG-OD2 3.16Å; Q25-D120 WeakPolarHBondContact CB-OD2 3.39Å; R28-D120 HydrophobicContact CB-CB 4.16Å; R28-D120 VanDerWaalsContact CD-CG 3.49Å; R28-D120 VanDerWaalsContact CD-OD1 3.24Å; R28-D120 WeakPolarHBondContact CD-OD1 3.36Å; R28-D120 IonicContact CZ-OD1 3.48Å; R28-D120 IonicContact NE-OD1 3.6Å; R28-D120 IonicContact NH1-OD1 2.74Å; R28-D120 PolarHBondContact NH1-OD1 2.76Å; I32-D120 HydrophobicContact CD1-CB 3.94Å
121D97.3Very high95.7Very high105 Ų10563.4 Ų63.456%0.56134%0.337SS*.THydrogen-bonded Turntrans-11621.217851.613.1000114.3R28 D119R28-D121 IonicContact NH1-OD2 3.24Å; R28-D121 PolarHBondContact NH1-OD2 2.92Å; D119-D121 VanDerWaalsContact C-N 3.27Å; D119-D121 WeakPolarHBondContact CB-OD1 3.24Å; D119-D121 PolarHBondContact O-N 2.72Å
122V96.9Very high95.7Very high64 Ų6460.3 Ų60.339%0.38832%0.316SS..  trans-109.1162.7172.3-52.90000111.7W36 D119 V124W36-V122 HydrophobicContact CH2-CG2 4.46Å; W36-V122 HydrophobicContact CZ2-CG2 4.24Å; W36-V122 WeakPolarHBondContact CZ2-O 3.37Å; W36-V122 PolarHBondContact NE1-O 3.24Å; W36-V122 VanDerWaalsContact NE1-O 3.13Å; D119-V122 WeakPolarHBondContact O-CG2 3.22Å; V122-V124 HydrophobicContact CG2-CG2 4.18Å
123F97.3Very high95.6Very high160 Ų16059.5 Ų59.570%0.70231%0.311SS*.  trans-110.1139.1165.7173.6-97.3000109.5W36 N125W36-F123 HydrophobicContact CB-CE2 4.48Å; W36-F123 AromaticContact CD1-CD2 3.81Å; W36-F123 HydrophobicContact CG-CD2 4.5Å; F123-N125 HydrophobicContact CE1-CB 4.34Å
124V97.2Very high95.3Very high17 Ų1759.8 Ų59.810%0.10331%0.314CS..  trans-123.1138176.8-173.60000108.3W36 F116 V122 P126 L129W36-V124 HydrophobicContact CB-CB 4.29Å; W36-V124 WeakPolarHBondContact CB-O 3.23Å; W36-V124 HydrophobicContact CD2-CB 3.88Å; W36-V124 HydrophobicContact CD2-CG2 3.92Å; W36-V124 HydrophobicContact CE3-CB 3.69Å; W36-V124 HydrophobicContact CE3-CG2 3.62Å; W36-V124 HydrophobicContact CG-CB 4.18Å; W36-V124 HydrophobicContact CH2-CG2 4.07Å; W36-V124 HydrophobicContact CZ2-CG2 4.33Å; W36-V124 HydrophobicContact CZ3-CB 4.29Å; W36-V124 HydrophobicContact CZ3-CG2 3.71Å; F116-V124 HydrophobicContact CE1-CG2 3.67Å; F116-V124 HydrophobicContact CE2-CG1 4.26Å; F116-V124 HydrophobicContact CE2-CG2 4.16Å; F116-V124 HydrophobicContact CZ-CB 4.4Å; F116-V124 HydrophobicContact CZ-CG1 4.16Å; F116-V124 HydrophobicContact CZ-CG2 3.32Å; V122-V124 HydrophobicContact CG2-CG2 4.18Å; V124-P126 WeakPolarHBondContact O-CD 3.28Å; V124-L129 HydrophobicContact CG1-CD2 4.02Å
125N97.2Very high94.8Very high83 Ų8365.5 Ų65.544%0.44435%0.346SS..  trans-91.2102.2167.9-177.3-26.2000108.7F123 T127 N128 L129F123-N125 HydrophobicContact CE1-CB 4.34Å; N125-T127 VanDerWaalsContact C-N 3.34Å; N125-T127 PolarHBondContact O-N 3.33Å; N125-T127 PolarHBondContact OD1-N 3.23Å; N125-N128 HydrophobicContact CB-CB 4.03Å; N125-N128 PolarHBondContact O-N 3.38Å; N125-N128 PolarHBondContact OD1-N 3.43Å; N125-N128 VanDerWaalsContact OD1-N 3.08Å; N125-L129 PolarHBondContact O-N 3.44Å
126P92.9Very high94.2Very high25 Ų2567.8 Ų67.816%0.16235%0.348CS..Hα-helixtrans-68.1-33.4-174.726.7-34.8000112.9W40 V124 L129 L130W40-P126 HydrophobicContact CH2-CB 3.18Å; W40-P126 HydrophobicContact CH2-CG 3.57Å; W40-P126 HydrophobicContact CZ2-CB 4.09Å; W40-P126 HydrophobicContact CZ2-CG 4.04Å; W40-P126 HydrophobicContact CZ3-CB 3.71Å; V124-P126 WeakPolarHBondContact O-CD 3.28Å; P126-L129 PolarHBondContact O-N 3.36Å; P126-L130 WeakPolarHBondContact O-CB 3.48Å; P126-L130 WeakPolarHBondContact O-CG 3.41Å; P126-L130 PolarHBondContact O-N 2.95Å
127T92.1Very high93.4Very high104 Ų10471.9 Ų71.964%0.63837%0.368SS*.Hα-helixtrans-62.5-47177-52.90000110.7N125 L129 L130 E131N125-T127 VanDerWaalsContact C-N 3.34Å; N125-T127 PolarHBondContact O-N 3.33Å; N125-T127 PolarHBondContact OD1-N 3.23Å; T127-L129 VanDerWaalsContact C-N 3.31Å; T127-L129 PolarHBondContact O-N 3.25Å; T127-L130 PolarHBondContact O-N 3.27Å; T127-E131 WeakPolarHBondContact O-CB 3.44Å; T127-E131 PolarHBondContact O-N 3.32Å
128N94.9Very high92.2Very high95 Ų9571.9 Ų71.951%0.50838%0.375SS..Hα-helixtrans-65.8-35.4177.9-177.9-118.2000112.2N125 E131 F132N125-N128 HydrophobicContact CB-CB 4.03Å; N125-N128 PolarHBondContact O-N 3.38Å; N125-N128 PolarHBondContact OD1-N 3.43Å; N125-N128 VanDerWaalsContact OD1-N 3.08Å; N128-E131 PolarHBondContact O-N 3.05Å; N128-F132 WeakPolarHBondContact O-CB 3.4Å; N128-F132 PolarHBondContact O-N 3.18Å
129L94.1Very high90.9Very high35 Ų3580.1 Ų80.118%0.18341%0.411CS..Hα-helixtrans-64.9-45.1175-176.955.1000112M15 F116 V124 N125 P126 T127 E131 F132 L133M15-L129 HydrophobicContact CE-CD2 3.33Å; M15-L129 HydrophobicContact CE-CG 3.86Å; M15-L129 HydrophobicContact SD-CD2 4.44Å; F116-L129 HydrophobicContact CB-CD2 4.03Å; F116-L129 HydrophobicContact CD2-CD2 3.78Å; F116-L129 HydrophobicContact CG-CD2 3.96Å; V124-L129 HydrophobicContact CG1-CD2 4.02Å; N125-L129 PolarHBondContact O-N 3.44Å; P126-L129 PolarHBondContact O-N 3.36Å; T127-L129 VanDerWaalsContact C-N 3.31Å; T127-L129 PolarHBondContact O-N 3.25Å; L129-E131 VanDerWaalsContact C-N 3.32Å; L129-E131 PolarHBondContact O-N 3.33Å; L129-F132 PolarHBondContact O-N 3.35Å; L129-L133 HydrophobicContact CD1-CD1 4.42Å; L129-L133 HydrophobicContact CG-CD1 4.44Å; L129-L133 VanDerWaalsContact O-CG 3.29Å; L129-L133 WeakPolarHBondContact O-CG 3.38Å; L129-L133 PolarHBondContact O-N 3.33Å
130L93.2Very high89.8Confident21 Ų2180.9 Ų80.911%0.1141%0.412CS..Hα-helixtrans-68.6-30178-69.9178.9000113.3Y14 M15 W40 A43 R47 V50 P126 T127 S134Y14-L130 HydrophobicContact CD1-CD2 4.26Å; Y14-L130 HydrophobicContact CE1-CD2 4.02Å; M15-L130 HydrophobicContact SD-CD2 4.03Å; W40-L130 HydrophobicContact CE3-CD1 4.31Å; W40-L130 HydrophobicContact CZ3-CD1 4.45Å; A43-L130 HydrophobicContact CB-CD1 4.2Å; A43-L130 HydrophobicContact CB-CD2 3.91Å; R47-L130 PolarHBondContact NH1-O 3.15Å; V50-L130 HydrophobicContact CG2-CD2 4.24Å; P126-L130 WeakPolarHBondContact O-CB 3.48Å; P126-L130 WeakPolarHBondContact O-CG 3.41Å; P126-L130 PolarHBondContact O-N 2.95Å; T127-L130 PolarHBondContact O-N 3.27Å; L130-S134 PolarHBondContact O-N 2.93Å
131E93.4Very high89.3Confident126 Ų12688.3 Ų88.359%0.58945%0.452SS*.Hα-helixtrans-69.7-45.9170.9-175.3179.3-160.500110.8T127 N128 L129 L133 S134T127-E131 WeakPolarHBondContact O-CB 3.44Å; T127-E131 PolarHBondContact O-N 3.32Å; N128-E131 PolarHBondContact O-N 3.05Å; L129-E131 VanDerWaalsContact C-N 3.32Å; L129-E131 PolarHBondContact O-N 3.33Å; E131-L133 PolarHBondContact O-N 3.01Å; E131-S134 PolarHBondContact O-N 3.02Å; E131-S134 VanDerWaalsContact O-N 3.09Å; E131-S134 PolarHBondContact O-OG 3.38Å
132F92.9Very high89.1Confident80 Ų8085.9 Ų85.935%0.35144%0.439SS..Hα-helixtrans-57.6-36174.8172.1-98.4000112.7N128 L129 R136 L142 V144N128-F132 WeakPolarHBondContact O-CB 3.4Å; N128-F132 PolarHBondContact O-N 3.18Å; L129-F132 PolarHBondContact O-N 3.35Å; F132-R136 WeakPolarHBondContact O-CG 3.44Å; F132-L142 HydrophobicContact CE1-CD2 4.32Å; F132-L142 HydrophobicContact CZ-CD1 4.45Å; F132-V144 HydrophobicContact CE1-CG2 3.89Å; F132-V144 HydrophobicContact CZ-CG1 4.41Å; F132-V144 HydrophobicContact CZ-CG2 4.09Å
133L92.5Very high89Confident9 Ų992.2 Ų92.25%0.04746%0.462CS..Hα-helixtrans-81.9-15.1179.1-65176.1000114.1Y14 M15 F114 L129 E131 D135 R136 L142Y14-L133 PolarHBondContact OH-O 3.39Å; M15-L133 HydrophobicContact CE-CD1 4.29Å; M15-L133 HydrophobicContact SD-CD1 3.78Å; F114-L133 HydrophobicContact CB-CD1 4.06Å; F114-L133 HydrophobicContact CD1-CD1 4.49Å; F114-L133 HydrophobicContact CD1-CD2 3.71Å; F114-L133 HydrophobicContact CD2-CD1 4.16Å; F114-L133 HydrophobicContact CD2-CD2 4.43Å; F114-L133 HydrophobicContact CE1-CD2 3.83Å; F114-L133 HydrophobicContact CE2-CB 4.44Å; F114-L133 HydrophobicContact CG-CD1 3.98Å; F114-L133 HydrophobicContact CG-CD2 4.03Å; F114-L133 HydrophobicContact CZ-CD2 4.25Å; L129-L133 HydrophobicContact CD1-CD1 4.42Å; L129-L133 HydrophobicContact CG-CD1 4.44Å; L129-L133 VanDerWaalsContact O-CG 3.29Å; L129-L133 WeakPolarHBondContact O-CG 3.38Å; L129-L133 PolarHBondContact O-N 3.33Å; E131-L133 PolarHBondContact O-N 3.01Å; L133-D135 PolarHBondContact O-N 3.26Å; L133-R136 PolarHBondContact O-N 2.8Å; L133-L142 HydrophobicContact CD2-CD2 3.81Å
134S88.5Confident88.8Confident50 Ų5088.9 Ų88.935%0.3545%0.454SS..Hα-helixtrans-65.2-30.6-176.7650000113.1L130 E131 R136L130-S134 PolarHBondContact O-N 2.93Å; E131-S134 PolarHBondContact O-N 3.02Å; E131-S134 VanDerWaalsContact O-N 3.09Å; E131-S134 PolarHBondContact O-OG 3.38Å; S134-R136 VanDerWaalsContact C-N 3.34Å
135D83.8Confident88.7Confident135 Ų13591.1 Ų91.172%0.72248%0.481SS*.THydrogen-bonded Turntrans-94.75.2-175.9-61.1-9.8000112.4L133L133-D135 PolarHBondContact O-N 3.26Å
136R85.2Confident88.6Confident105 Ų10594.2 Ų94.240%0.39650%0.497SS..  trans-108.1136-174.7-59-62.8176.1-173.2-6.8111.1F114 F132 L133 S134 E140 L142F114-R136 HydrophobicContact CZ-CB 4.24Å; F132-R136 WeakPolarHBondContact O-CG 3.44Å; L133-R136 PolarHBondContact O-N 2.8Å; S134-R136 VanDerWaalsContact C-N 3.34Å; R136-E140 IonicContact NH1-OE2 3.28Å; R136-L142 HydrophobicContact CG-CD2 4.44Å
137Q80.2Confident88.7Confident132 Ų13297.5 Ų97.562%0.61752%0.517SS*.  trans-85.4135.7169.8-62.5-168.6-200110.2Q139 E140Q137-Q139 PolarHBondContact O-N 3.31Å; Q137-E140 HydrophobicContact CB-CG 4.29Å; Q137-E140 PolarHBondContact N-OE1 3.27Å; Q137-E140 VanDerWaalsContact N-OE1 3.11Å; Q137-E140 WeakPolarHBondContact O-CB 3.4Å; Q137-E140 PolarHBondContact O-N 3.02Å
138P72.6Confident88.8Confident73 Ų7398.9 Ų98.947%0.47452%0.52SS..THydrogen-bonded Turntrans-58.1-18.7177.6-27.235.8000114.9P113 F114 E140P113-P138 HydrophobicContact CB-CB 3.89Å; P113-P138 HydrophobicContact CB-CG 3.76Å; F114-P138 HydrophobicContact CE2-CG 4.13Å; F114-P138 HydrophobicContact CZ-CB 4.47Å; F114-P138 HydrophobicContact CZ-CG 4.1Å; P138-E140 VanDerWaalsContact C-N 3.34Å
139Q70.6Confident88.7Confident184 Ų184102.5 Ų102.586%0.8653%0.531SS*.THydrogen-bonded Turntrans-86.4-5.9178.5-53.4-148.316.100113.4Q137Q137-Q139 PolarHBondContact O-N 3.31Å
140E75.7Confident88.7Confident77 Ų77109.5 Ų109.536%0.3656%0.562SS.*SBendtrans-68131.6164-66.1171.6-143.300107.5R136 Q137 P138 L142R136-E140 IonicContact NH1-OE2 3.28Å; Q137-E140 HydrophobicContact CB-CG 4.29Å; Q137-E140 PolarHBondContact N-OE1 3.27Å; Q137-E140 VanDerWaalsContact N-OE1 3.11Å; Q137-E140 WeakPolarHBondContact O-CB 3.4Å; Q137-E140 PolarHBondContact O-N 3.02Å; P138-E140 VanDerWaalsContact C-N 3.34Å; E140-L142 PolarHBondContact O-N 3.01Å
141N87.1Confident88.7Confident174 Ų174112.3 Ų112.393%0.9359%0.588SS**  trans-69.160.8174.5-68.5-50.3000110.7F143N141-F143 PolarHBondContact O-N 3.45Å
142L92.9Very high88.7Confident54 Ų54116.8 Ų116.828%0.28360%0.6SS.*  trans-73.7116.2-171.4-177.569.5000109.8F114 F132 L133 R136 E140 V144F114-L142 HydrophobicContact CD1-CD2 4.21Å; F114-L142 HydrophobicContact CE1-CD2 3.85Å; F132-L142 HydrophobicContact CE1-CD2 4.32Å; F132-L142 HydrophobicContact CZ-CD1 4.45Å; L133-L142 HydrophobicContact CD2-CD2 3.81Å; R136-L142 HydrophobicContact CG-CD2 4.44Å; E140-L142 PolarHBondContact O-N 3.01Å; L142-V144 HydrophobicContact CD1-CG1 3.59Å; L142-V144 HydrophobicContact CD1-CG2 4.35Å; L142-V144 HydrophobicContact CG-CG1 4.4Å
143F93.8Very high88.7Confident197 Ų197118.2 Ų118.286%0.86462%0.617SS**  trans-140109.1169-160.5-65000107.8N141N141-F143 PolarHBondContact O-N 3.45Å
144V94.4Very high88.6Confident90 Ų90126.1 Ų126.155%0.54566%0.657SS.*  trans-134.3151.8-172.1-64.40000111.6F132 L142F132-V144 HydrophobicContact CE1-CG2 3.89Å; F132-V144 HydrophobicContact CZ-CG1 4.41Å; F132-V144 HydrophobicContact CZ-CG2 4.09Å; L142-V144 HydrophobicContact CD1-CG1 3.59Å; L142-V144 HydrophobicContact CD1-CG2 4.35Å; L142-V144 HydrophobicContact CG-CG1 4.4Å
145G95.1Very high88.5Confident64 Ų64138 Ų13866%0.6670%0.695SS**SBendtrans164.6-164.5-17900000110.7V147G145-V147 PolarHBondContact O-N 3.39Å; G145-V147 VanDerWaalsContact O-N 3.17Å
146D95.3Very high88.7Confident148 Ų148138.2 Ų138.279%0.79169%0.693SS**  trans-76.398168.4-174.711.8000110L148D146-L148 PolarHBondContact O-N 2.88Å
147V94.9Very high88.9Confident95 Ų95139.9 Ų139.958%0.57671%0.709SS**  trans-94100.2-174.3-176.90000110.5G145 K149G145-V147 PolarHBondContact O-N 3.39Å; G145-V147 VanDerWaalsContact O-N 3.17Å; V147-K149 HydrophobicContact CG1-CG 4.5Å; V147-K149 PolarHBondContact O-N 2.76Å
148L93.3Very high89.4Confident133 Ų133140.3 Ų140.370%0.69671%0.714SS**  trans-76.1118.9172.4-62.3177.9000111.1D146D146-L148 PolarHBondContact O-N 2.88Å
149K93.9Very high90.4Very high171 Ų171144.3 Ų144.374%0.74373%0.728SS**  trans-97142.7175.1-63-178.4-178.1177.80110.3V147 A151V147-K149 HydrophobicContact CG1-CG 4.5Å; V147-K149 PolarHBondContact O-N 2.76Å; K149-A151 VanDerWaalsContact C-N 3.25Å; K149-A151 PolarHBondContact O-N 2.77Å
150H93.8Very high91.6Very high182 Ų182141.8 Ų141.884%0.84372%0.72SS**SBendtrans60.926176.7-48.4-69.2000115.6
151A92.7Very high92.7Very high79 Ų79146.1 Ų146.165%0.65374%0.744SS**  trans-60.2149.5171.700000111.4K149K149-A151 VanDerWaalsContact C-N 3.25Å; K149-A151 PolarHBondContact O-N 2.77Å
152R92.6Very high93.1Very high221 Ų221144.1 Ų144.183%0.83473%0.73SS**  trans-127.8153.9178-64.9-176.9-178.5-175.60.3109.8I154R152-I154 PolarHBondContact O-N 2.98Å
153P93.2Very high93.1Very high109 Ų109151.1 Ų151.171%0.70877%0.765SS**  trans-57.2130.8172.4-22.233.1000110.7R155P153-R155 PolarHBondContact O-N 3.46Å
154I91.9Very high93Very high175 Ų175147.3 Ų147.390%0.89776%0.757SS**  trans-71.3124.5169.2-55.8175.3000106.5R152R152-I154 PolarHBondContact O-N 2.98Å
155R85.2Confident92.9Very high300 Ų300152.5 Ų152.5100%1.13278%0.776SS**  trans-112.70-178.7-69.1-174.2179.8-178-0.8110.5P153P153-R155 PolarHBondContact O-N 3.46Å

Retrieved 155 of 155 residues in 181 ms (Link to these results)

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