A0A5K4F2G1_SCHMA Loading...

C-type LECtin AlphaSync

AlphaFold DB , UniProt , Accession A0A5K4F2G1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 597 aa.

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

 

Download Structure   AlphaSync Parameters   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M45.2Very low43.6Very low227 Ų227148.1 Ų148.1100%1.11877%0.768SS**  096.20-163173.113200106.5M3M1-M3 PolarHBondContact O-N 3.28Å
2L46.3Very low44.5Very low166 Ų166151.2 Ų151.287%0.86976%0.764SS**  trans-76.8102.2-171-154.683000107.9I4L2-I4 PolarHBondContact O-N 3.05Å; L2-I4 VanDerWaalsContact O-N 3.09Å
3M41.6Very low46.5Very low145 Ų145146.3 Ų146.371%0.71476%0.762SS**  trans-71.3101172.9-92.8-144.8161.300108.8M1 F5M1-M3 PolarHBondContact O-N 3.28Å; M3-F5 HydrophobicContact CB-CD2 4.47Å; M3-F5 HydrophobicContact CB-CE2 4.49Å; M3-F5 PolarHBondContact O-N 2.8Å; M3-F5 VanDerWaalsContact O-N 3.11Å; M3-F5 HydrophobicContact SD-CE2 4.32Å
4I48.1Very low48.6Very low133 Ų133139.3 Ų139.368%0.68273%0.725SS**  trans-74.896168.9-61.2173000106.3L2 I6L2-I4 PolarHBondContact O-N 3.05Å; L2-I4 VanDerWaalsContact O-N 3.09Å; I4-I6 VanDerWaalsContact C-N 3.31Å; I4-I6 HydrophobicContact CG2-CG1 3.84Å; I4-I6 PolarHBondContact O-N 2.97Å
5F43.5Very low50.9Low175 Ų175134.3 Ų134.377%0.76870%0.704SS**  trans-67.694.2163.1-88.9-90.3000107.7M3 L7M3-F5 HydrophobicContact CB-CD2 4.47Å; M3-F5 HydrophobicContact CB-CE2 4.49Å; M3-F5 PolarHBondContact O-N 2.8Å; M3-F5 VanDerWaalsContact O-N 3.11Å; M3-F5 HydrophobicContact SD-CE2 4.32Å; F5-L7 VanDerWaalsContact C-N 3.35Å; F5-L7 PolarHBondContact O-N 2.67Å
6I42.5Very low53Low133 Ų133131.7 Ų131.768%0.68269%0.691SS**  trans-69.299.9165.4-59.4177.5000105.7I4 I8I4-I6 VanDerWaalsContact C-N 3.31Å; I4-I6 HydrophobicContact CG2-CG1 3.84Å; I4-I6 PolarHBondContact O-N 2.97Å; I6-I8 HydrophobicContact CG2-CG1 4.31Å; I6-I8 PolarHBondContact O-N 3.05Å
7L42.4Very low55Low154 Ų154130.6 Ų130.681%0.80669%0.686SS**  trans-59.390.8163.5-86.9140.9000107.5F5 T9F5-L7 VanDerWaalsContact C-N 3.35Å; F5-L7 PolarHBondContact O-N 2.67Å; L7-T9 PolarHBondContact O-N 3.29Å
8I41.2Very low57Low141 Ų141125.7 Ų125.772%0.72366%0.658SS**  trans-66.994.3160.1-59.2171.3000104.1I6 S10I6-I8 HydrophobicContact CG2-CG1 4.31Å; I6-I8 PolarHBondContact O-N 3.05Å; I8-S10 VanDerWaalsContact C-N 3.26Å; I8-S10 PolarHBondContact O-N 3.29Å
9T39.5Very low58.8Low115 Ų115119.3 Ų119.371%0.70662%0.624SS**  trans-58.499.7163.148.10000105.8L7 I11L7-T9 PolarHBondContact O-N 3.29Å; T9-I11 PolarHBondContact O-N 3.16Å
10S42.8Very low60.5Low80 Ų80113.3 Ų113.356%0.55959%0.593SS**  trans-50.2106.5166.6-56.20000106.6I8 Y12I8-S10 VanDerWaalsContact C-N 3.26Å; I8-S10 PolarHBondContact O-N 3.29Å; S10-Y12 VanDerWaalsContact O-CD2 3.29Å; S10-Y12 WeakPolarHBondContact O-CD2 3.28Å; S10-Y12 PolarHBondContact O-N 3.07Å
11I46.8Very low61.8Low160 Ų160109.8 Ų109.882%0.82157%0.572SS**  trans-64.195.7163.6-60169.5000103T9 A13T9-I11 PolarHBondContact O-N 3.16Å; I11-A13 PolarHBondContact O-N 3.35Å
12Y53.9Low63.7Low185 Ų185100.2 Ų100.273%0.72553%0.526SS*.  trans-59.9106.5174.7-76.9-89.7000106.2S10 I14S10-Y12 VanDerWaalsContact O-CD2 3.29Å; S10-Y12 WeakPolarHBondContact O-CD2 3.28Å; S10-Y12 PolarHBondContact O-N 3.07Å; Y12-I14 PolarHBondContact O-N 2.97Å
13A71.2Confident65.6Low88 Ų8896.7 Ų96.773%0.72751%0.508SS*.PPolyproline II helixtrans-67.7125.4174.600000107.6I11I11-A13 PolarHBondContact O-N 3.35Å
14I75.3Confident67.8Low48 Ų4893 Ų9325%0.24649%0.494CS..PPolyproline II helixtrans-53.6130.4175-59.4157.2000108.1Y12 L16 F18 Y21 D22 E244Y12-I14 PolarHBondContact O-N 2.97Å; I14-L16 PolarHBondContact O-N 3.36Å; I14-F18 HydrophobicContact CG2-CB 4.21Å; I14-F18 HydrophobicContact CG2-CD1 3.87Å; I14-Y21 WeakPolarHBondContact CD1-O 3.32Å; I14-D22 HydrophobicContact CD1-CB 4.37Å; I14-E244 HydrophobicContact CD1-CB 4.28Å
15P83.2Confident69.9Low64 Ų6486.9 Ų86.942%0.41646%0.462SS..PPolyproline II helixtrans-54.8137.7176-2432.9000111.1D17 F18P15-D17 VanDerWaalsContact CB-OD1 3.27Å; P15-D17 WeakPolarHBondContact CB-OD1 3.5Å; P15-D17 PolarHBondContact O-N 3.43Å; P15-D17 VanDerWaalsContact O-N 3.15Å; P15-F18 HydrophobicContact CB-CB 4.01Å; P15-F18 HydrophobicContact CG-CB 4.33Å; P15-F18 WeakPolarHBondContact O-CB 3.41Å; P15-F18 PolarHBondContact O-N 2.95Å
16L84.8Confident72.3Confident93 Ų9381.7 Ų81.749%0.48744%0.439SS..THydrogen-bonded Turntrans-62-26.5-174.6-71.5173.9000112.9I14 K235 R236I14-L16 PolarHBondContact O-N 3.36Å; L16-K235 CarbonylContact O-C 3.59Å; L16-K235 VanDerWaalsContact O-CA 3.25Å; L16-K235 WeakPolarHBondContact O-CA 3.48Å; L16-R236 HydrophobicContact CD2-CB 4.34Å; L16-R236 PolarHBondContact O-N 3.48Å
17D86.9Confident74.7Confident113 Ų11377.9 Ų77.960%0.60442%0.416SS*.THydrogen-bonded Turntrans-90.1-1.8179.461.1-25.3000113.7P15 P19P15-D17 VanDerWaalsContact CB-OD1 3.27Å; P15-D17 WeakPolarHBondContact CB-OD1 3.5Å; P15-D17 PolarHBondContact O-N 3.43Å; P15-D17 VanDerWaalsContact O-N 3.15Å; D17-P19 WeakPolarHBondContact O-CD 3.49Å
18F90.8Very high77.1Confident42 Ų4271 Ų7118%0.18438%0.381CS..  trans-88.2118.6-178-174.3-101.6000112.1I14 P15 C20 D22 W25 R236I14-F18 HydrophobicContact CG2-CB 4.21Å; I14-F18 HydrophobicContact CG2-CD1 3.87Å; P15-F18 HydrophobicContact CB-CB 4.01Å; P15-F18 HydrophobicContact CG-CB 4.33Å; P15-F18 WeakPolarHBondContact O-CB 3.41Å; P15-F18 PolarHBondContact O-N 2.95Å; F18-C20 HydrophobicContact CD1-CB 4.28Å; F18-C20 WeakPolarHBondContact CD1-O 3.44Å; F18-C20 HydrophobicContact CE1-CB 3.43Å; F18-C20 VanDerWaalsContact CE1-CB 3.43Å; F18-C20 HydrophobicContact CZ-CB 3.66Å; F18-D22 WeakPolarHBondContact CE1-O 3.26Å; F18-W25 WeakPolarHBondContact CZ-O 3.05Å; F18-R236 PolarHBondContact O-NE 3.42Å; F18-R236 PolarHBondContact O-NH2 3.21Å
19P90.9Very high79.5Confident4 Ų467 Ų673%0.02636%0.361CS..  trans-87.4-14.2-166.335.2-37.8000114.9D17 Y27 V169 R236 F249D17-P19 WeakPolarHBondContact O-CD 3.49Å; P19-Y27 HydrophobicContact CG-CD1 3.76Å; P19-Y27 HydrophobicContact CG-CD2 3.55Å; P19-Y27 HydrophobicContact CG-CE1 3.76Å; P19-Y27 HydrophobicContact CG-CE2 3.57Å; P19-Y27 HydrophobicContact CG-CG 3.65Å; P19-V169 HydrophobicContact CB-CB 4.14Å; P19-V169 HydrophobicContact CB-CG1 3.89Å; P19-V169 HydrophobicContact CB-CG2 4.36Å; P19-V169 HydrophobicContact CG-CG1 4.33Å; P19-R236 PolarHBondContact O-NH2 3.31Å; P19-F249 HydrophobicContact CB-CD1 3.94Å; P19-F249 HydrophobicContact CB-CD2 3.92Å; P19-F249 HydrophobicContact CB-CE1 3.92Å; P19-F249 HydrophobicContact CB-CE2 3.88Å; P19-F249 HydrophobicContact CB-CG 3.93Å; P19-F249 HydrophobicContact CB-CZ 3.87Å
20C92.6Very high81.9Confident0 Ų065.2 Ų65.20%035%0.345CS..SBendtrans-84.1159.1177.7-47.50000111.8F18 D22 W25 Y27 C34 R236F18-C20 HydrophobicContact CD1-CB 4.28Å; F18-C20 WeakPolarHBondContact CD1-O 3.44Å; F18-C20 HydrophobicContact CE1-CB 3.43Å; F18-C20 VanDerWaalsContact CE1-CB 3.43Å; F18-C20 HydrophobicContact CZ-CB 3.66Å; C20-D22 VanDerWaalsContact C-N 3.33Å; C20-D22 PolarHBondContact O-N 3.22Å; C20-W25 HydrophobicContact CB-CB 3.5Å; C20-W25 VanDerWaalsContact CB-CB 3.5Å; C20-W25 HydrophobicContact CB-CG 4.04Å; C20-Y27 VanDerWaalsContact SG-CB 3.53Å; C20-C34 WeakPolarHBondContact CA-SG 3.42Å; C20-C34 HydrophobicContact CB-CB 3.57Å; C20-C34 WeakPolarHBondContact CB-SG 3.43Å; C20-C34 WeakPolarHBondContact SG-CB 3.48Å; C20-C34 CovalentContact SG-SG 2.01Å; C20-C34 PolarHBondContact SG-SG 3.41Å; C20-R236 PolarHBondContact O-NH2 3.01Å
21Y87.7Confident84.2Confident40 Ų4062.3 Ų62.316%0.15732%0.324CS..SBendtrans-48.7-48.5-173.6174.4-104.2000114.5I14 W25 Y56 L57 I60 E244I14-Y21 WeakPolarHBondContact CD1-O 3.32Å; Y21-W25 AromaticContact CD1-NE1 3.95Å; Y21-Y56 HydrophobicContact CD1-CE1 4.28Å; Y21-Y56 HydrophobicContact CE1-CE1 4.5Å; Y21-L57 HydrophobicContact CD1-CD1 4.48Å; Y21-L57 HydrophobicContact CD1-CD2 3.67Å; Y21-L57 HydrophobicContact CD2-CD1 3.56Å; Y21-L57 HydrophobicContact CD2-CD2 3.51Å; Y21-L57 HydrophobicContact CD2-CG 4.21Å; Y21-L57 HydrophobicContact CE1-CD2 3.67Å; Y21-L57 HydrophobicContact CE2-CD1 4.3Å; Y21-L57 HydrophobicContact CE2-CD2 3.5Å; Y21-L57 VanDerWaalsContact CE2-CD2 3.5Å; Y21-L57 HydrophobicContact CG-CD1 3.67Å; Y21-L57 HydrophobicContact CG-CD2 3.6Å; Y21-L57 HydrophobicContact CG-CG 4.27Å; Y21-I60 HydrophobicContact CE2-CB 4.46Å; Y21-I60 HydrophobicContact CE2-CD1 4.18Å; Y21-I60 HydrophobicContact CE2-CG2 3.72Å; Y21-I60 VanDerWaalsContact OH-CD1 3.3Å; Y21-I60 WeakPolarHBondContact OH-CD1 3.16Å; Y21-E244 HydrophobicContact CD2-CB 4.16Å; Y21-E244 HydrophobicContact CD2-CG 4.24Å; Y21-E244 WeakPolarHBondContact CD2-O 3.46Å; Y21-E244 HydrophobicContact CE2-CB 3.76Å; Y21-E244 HydrophobicContact CE2-CG 3.44Å; Y21-E244 VanDerWaalsContact CE2-CG 3.44Å
22D86.6Confident86.4Confident26 Ų2654.8 Ų54.814%0.13929%0.286CS..SBendtrans-146.5168.117767.945.3000110.3I14 F18 C20 T24 W25I14-D22 HydrophobicContact CD1-CB 4.37Å; F18-D22 WeakPolarHBondContact CE1-O 3.26Å; C20-D22 VanDerWaalsContact C-N 3.33Å; C20-D22 PolarHBondContact O-N 3.22Å; D22-T24 PolarHBondContact O-N 3.32Å; D22-T24 VanDerWaalsContact O-N 3.07Å; D22-T24 WeakPolarHBondContact OD1-CA 3.19Å; D22-T24 WeakPolarHBondContact OD1-CB 3.48Å; D22-T24 WeakPolarHBondContact OD1-CG2 3.1Å; D22-T24 PolarHBondContact OD1-N 3.35Å; D22-T24 PolarHBondContact OD1-OG1 2.76Å; D22-W25 PolarHBondContact O-N 3.28Å; D22-W25 VanDerWaalsContact O-N 3.14Å
23D85.3Confident88.4Confident92 Ų9246.3 Ų46.349%0.49225%0.253SS..THydrogen-bonded Turntrans-66.9-4.1-17765.2-12000115W25D23-W25 VanDerWaalsContact C-N 3.31Å
24T88.3Confident89.5Confident68 Ų6842.1 Ų42.142%0.41722%0.218SC..THydrogen-bonded Turntrans-85.5-4.8173.377.90000113.1D22 K36D22-T24 PolarHBondContact O-N 3.32Å; D22-T24 VanDerWaalsContact O-N 3.07Å; D22-T24 WeakPolarHBondContact OD1-CA 3.19Å; D22-T24 WeakPolarHBondContact OD1-CB 3.48Å; D22-T24 WeakPolarHBondContact OD1-CG2 3.1Å; D22-T24 PolarHBondContact OD1-N 3.35Å; D22-T24 PolarHBondContact OD1-OG1 2.76Å; T24-K36 PolarHBondContact OG1-NZ 3.06Å
25W92.6Very high90.5Very high4 Ų439.9 Ų39.92%0.01521%0.207CC..SBendtrans-90.2145.5172.4-66.674000110.9F18 C20 Y21 D22 D23 C34 K36 Y56 I65 C165 H167F18-W25 WeakPolarHBondContact CZ-O 3.05Å; C20-W25 HydrophobicContact CB-CB 3.5Å; C20-W25 VanDerWaalsContact CB-CB 3.5Å; C20-W25 HydrophobicContact CB-CG 4.04Å; Y21-W25 AromaticContact CD1-NE1 3.95Å; D22-W25 PolarHBondContact O-N 3.28Å; D22-W25 VanDerWaalsContact O-N 3.14Å; D23-W25 VanDerWaalsContact C-N 3.31Å; W25-C34 HydrophobicContact CB-CB 4.48Å; W25-C34 HydrophobicContact CD2-CB 4.49Å; W25-C34 HydrophobicContact CE3-CB 3.83Å; W25-K36 HydrophobicContact CD2-CB 3.69Å; W25-K36 HydrophobicContact CD2-CD 4.43Å; W25-K36 HydrophobicContact CD2-CG 4.42Å; W25-K36 HydrophobicContact CE3-CB 3.52Å; W25-K36 HydrophobicContact CG-CB 4.43Å; W25-K36 HydrophobicContact CH2-CB 3.68Å; W25-K36 HydrophobicContact CH2-CD 4.33Å; W25-K36 HydrophobicContact CZ2-CB 3.85Å; W25-K36 HydrophobicContact CZ2-CD 3.76Å; W25-K36 HydrophobicContact CZ2-CG 4.42Å; W25-K36 HydrophobicContact CZ3-CB 3.51Å; W25-Y56 AromaticContact CZ2-CD1 3.69Å; W25-Y56 HydrophobicContact CZ2-CD1 3.69Å; W25-Y56 AromaticContact CZ2-CE1 3.73Å; W25-Y56 HydrophobicContact CZ2-CE1 3.73Å; W25-Y56 HydrophobicContact CZ2-CG 4.33Å; W25-I65 HydrophobicContact CH2-CD1 4.3Å; W25-I65 HydrophobicContact CH2-CG2 4.05Å; W25-C165 HydrophobicContact CH2-CB 4.17Å; W25-C165 HydrophobicContact CZ3-CB 4.44Å; W25-C165 WeakPolarHBondContact CZ3-O 3.42Å; W25-H167 AromaticContact CE3-CD2 3.73Å; W25-H167 AromaticContact CH2-CD2 3.85Å; W25-H167 AromaticContact CZ3-CD2 3.54Å
26F93.5Very high91Very high66 Ų6638 Ų3829%0.28919%0.192SC..EExtended strand (participates in β ladder)trans-96.1120.7171.2-61.3-80.1000109.7C34 Y35 P37 L82 N86 F88F26-C34 CarbonylContact O-C 3.25Å; F26-C34 WeakPolarHBondContact O-CA 3.12Å; F26-Y35 PolarHBondContact N-O 2.81Å; F26-Y35 PolarHBondContact O-N 3.28Å; F26-P37 HydrophobicContact CD2-CG 3.89Å; F26-P37 HydrophobicContact CE2-CG 3.57Å; F26-L82 HydrophobicContact CB-CD1 3.87Å; F26-L82 HydrophobicContact CB-CD2 4.16Å; F26-L82 HydrophobicContact CB-CG 4.22Å; F26-N86 WeakPolarHBondContact CE1-OD1 3.44Å; F26-F88 HydrophobicContact CD2-CE2 4.37Å; F26-F88 AromaticContact CE2-CE2 3.98Å; F26-F88 HydrophobicContact CE2-CE2 3.98Å; F26-F88 AromaticContact CE2-CZ 3.94Å; F26-F88 HydrophobicContact CE2-CZ 3.94Å; F26-F88 HydrophobicContact CZ-CE2 4.4Å; F26-F88 HydrophobicContact CZ-CZ 4.27Å
27Y93.4Very high91.4Very high52 Ų5234.9 Ų34.920%0.20418%0.177CC..EExtended strand (participates in β ladder)trans-91.1136177.3-178.9-123000111.3P19 C20 N29 K33 V169 A192 P193P19-Y27 HydrophobicContact CG-CD1 3.76Å; P19-Y27 HydrophobicContact CG-CD2 3.55Å; P19-Y27 HydrophobicContact CG-CE1 3.76Å; P19-Y27 HydrophobicContact CG-CE2 3.57Å; P19-Y27 HydrophobicContact CG-CG 3.65Å; C20-Y27 VanDerWaalsContact SG-CB 3.53Å; Y27-N29 HydrophobicContact CE1-CB 3.87Å; Y27-K33 WeakPolarHBondContact CD2-O 3.18Å; Y27-V169 HydrophobicContact CE2-CG1 4.26Å; Y27-V169 HydrophobicContact CE2-CG2 3.79Å; Y27-A192 WeakPolarHBondContact OH-CB 3.24Å; Y27-P193 WeakPolarHBondContact CE1-O 3.31Å; Y27-P193 VanDerWaalsContact OH-CD 3.31Å; Y27-P193 WeakPolarHBondContact OH-CD 3.42Å; Y27-P193 PolarHBondContact OH-O 3.24Å
28S92.6Very high91.7Very high9 Ų930.5 Ų30.56%0.06315%0.153CC..EExtended strand (participates in β ladder)trans-116.6118.4166.7178.30000110.2E30 T31 G32 K33S28-E30 PolarHBondContact OG-N 3.48Å; S28-T31 WeakPolarHBondContact CB-OG1 3.45Å; S28-T31 PolarHBondContact OG-N 2.94Å; S28-G32 WeakPolarHBondContact O-CA 3.31Å; S28-G32 PolarHBondContact O-N 2.81Å; S28-K33 PolarHBondContact N-O 3.07Å; S28-K33 PolarHBondContact O-N 2.87Å
29N91.6Very high91.6Very high58 Ų5830.2 Ų30.231%0.3115%0.153SC..THydrogen-bonded Turntrans-73.9-16.6172.963.7-12.2000112.6Y27 A192 G194Y27-N29 HydrophobicContact CE1-CB 3.87Å; N29-A192 VanDerWaalsContact O-CB 3.3Å; N29-A192 WeakPolarHBondContact O-CB 3.45Å; N29-G194 PolarHBondContact ND2-O 2.89Å
30E89.6Confident91.4Very high78 Ų7832 Ų3236%0.36417%0.172SC..THydrogen-bonded Turntrans-77.2-33.1175.4-67.1175-151.200112.1S28 A78 K81 I190S28-E30 PolarHBondContact OG-N 3.48Å; E30-A78 HydrophobicContact CB-CB 3.68Å; E30-A78 VanDerWaalsContact OE2-CB 3.26Å; E30-A78 WeakPolarHBondContact OE2-CB 3.44Å; E30-K81 IonicContact OE1-NZ 2.56Å; E30-K81 PolarHBondContact OE1-NZ 3.41Å; E30-I190 WeakPolarHBondContact O-CD1 3.48Å
31T91.8Very high91.2Very high18 Ų1837.3 Ų37.311%0.1122%0.216CC..THydrogen-bonded Turntrans-105.2-15.2177.5670000114.1S28 K33 Y35 E75 A78 I190S28-T31 WeakPolarHBondContact CB-OG1 3.45Å; S28-T31 PolarHBondContact OG-N 2.94Å; T31-K33 PolarHBondContact O-N 3.25Å; T31-K33 WeakPolarHBondContact OG1-CB 3.26Å; T31-K33 PolarHBondContact OG1-N 3.48Å; T31-Y35 WeakPolarHBondContact CB-OH 3.47Å; T31-Y35 WeakPolarHBondContact OG1-CE2 3.49Å; T31-Y35 PolarHBondContact OG1-OH 2.93Å; T31-E75 HydrophobicContact CG2-CG 4.28Å; T31-A78 HydrophobicContact CG2-CB 3.45Å; T31-A78 VanDerWaalsContact CG2-CB 3.45Å; T31-I190 VanDerWaalsContact O-CD1 3.24Å; T31-I190 WeakPolarHBondContact O-CD1 3.29Å
32G92.9Very high91.4Very high3 Ų341.2 Ų41.23%0.03124%0.236CC..THydrogen-bonded Turntrans64.231.5-175.900000112.1S28 V169 I190S28-G32 WeakPolarHBondContact O-CA 3.31Å; S28-G32 PolarHBondContact O-N 2.81Å; G32-V169 WeakPolarHBondContact O-CG2 3.46Å; G32-V169 PolarHBondContact O-N 3.43Å; G32-I190 VanDerWaalsContact N-CD1 3.29Å
33K94Very high91.7Very high7 Ų742.8 Ų42.83%0.0324%0.241CC..EExtended strand (participates in β ladder)trans-126.8154.9-178.5-65.8177.9173.3-171.50111.1Y27 S28 T31 Y35 K69 E75 E166 H167 K168Y27-K33 WeakPolarHBondContact CD2-O 3.18Å; S28-K33 PolarHBondContact N-O 3.07Å; S28-K33 PolarHBondContact O-N 2.87Å; T31-K33 PolarHBondContact O-N 3.25Å; T31-K33 WeakPolarHBondContact OG1-CB 3.26Å; T31-K33 PolarHBondContact OG1-N 3.48Å; K33-Y35 HydrophobicContact CB-CE1 4.26Å; K33-Y35 HydrophobicContact CB-CE2 3.78Å; K33-Y35 HydrophobicContact CD-CE1 4.32Å; K33-Y35 WeakPolarHBondContact CD-OH 3.33Å; K33-K69 PolarHBondContact NZ-O 2.93Å; K33-E75 WeakPolarHBondContact CE-OE1 3.47Å; K33-E75 IonicContact NZ-OE1 2.74Å; K33-E75 PolarHBondContact NZ-OE1 3.41Å; K33-E166 VanDerWaalsContact NZ-CD 3.27Å; K33-E166 IonicContact NZ-OE1 3.42Å; K33-E166 PolarHBondContact NZ-OE1 3.27Å; K33-E166 IonicContact NZ-OE2 3.38Å; K33-E166 PolarHBondContact NZ-OE2 3.22Å; K33-E166 VanDerWaalsContact NZ-OE2 3.11Å; K33-H167 WeakPolarHBondContact CA-O 3.31Å; K33-K168 HydrophobicContact CG-CG 4.28Å
34C95.3Very high92.3Very high0 Ų040.7 Ų40.70%023%0.23CC..EExtended strand (participates in β ladder)trans-108.8133.9172.7-66.50000108.8C20 W25 F26 E166 H167 V169C20-C34 WeakPolarHBondContact CA-SG 3.42Å; C20-C34 HydrophobicContact CB-CB 3.57Å; C20-C34 WeakPolarHBondContact CB-SG 3.43Å; C20-C34 WeakPolarHBondContact SG-CB 3.48Å; C20-C34 CovalentContact SG-SG 2.01Å; C20-C34 PolarHBondContact SG-SG 3.41Å; W25-C34 HydrophobicContact CB-CB 4.48Å; W25-C34 HydrophobicContact CD2-CB 4.49Å; W25-C34 HydrophobicContact CE3-CB 3.83Å; F26-C34 CarbonylContact O-C 3.25Å; F26-C34 WeakPolarHBondContact O-CA 3.12Å; C34-E166 WeakPolarHBondContact O-CA 3.31Å; C34-H167 VanDerWaalsContact CB-CE1 3.47Å; C34-H167 WeakPolarHBondContact CB-CE1 3.28Å; C34-H167 VanDerWaalsContact CB-NE2 3.26Å; C34-H167 WeakPolarHBondContact CB-NE2 3.49Å; C34-H167 PolarHBondContact N-O 2.04Å; C34-H167 PolarHBondContact O-N 2.95Å; C34-H167 PolarHBondContact SG-CE1 2.95Å; C34-V169 WeakPolarHBondContact SG-CG1 3.47Å
35Y95.4Very high92.7Very high1 Ų138.6 Ų38.60%0.00422%0.217CC..EExtended strand (participates in β ladder)trans-121.5126.3-175-59.9-81.5000110.6F26 T31 K33 V68 F79 L82 I164 C165 E166F26-Y35 PolarHBondContact N-O 2.81Å; F26-Y35 PolarHBondContact O-N 3.28Å; T31-Y35 WeakPolarHBondContact CB-OH 3.47Å; T31-Y35 WeakPolarHBondContact OG1-CE2 3.49Å; T31-Y35 PolarHBondContact OG1-OH 2.93Å; K33-Y35 HydrophobicContact CB-CE1 4.26Å; K33-Y35 HydrophobicContact CB-CE2 3.78Å; K33-Y35 HydrophobicContact CD-CE1 4.32Å; K33-Y35 WeakPolarHBondContact CD-OH 3.33Å; Y35-V68 HydrophobicContact CD1-CG2 3.93Å; Y35-V68 HydrophobicContact CE1-CG2 4.09Å; Y35-F79 AromaticContact CD1-CD2 3.93Å; Y35-F79 HydrophobicContact CD1-CD2 3.93Å; Y35-F79 AromaticContact CD1-CE2 3.68Å; Y35-F79 HydrophobicContact CD1-CE2 3.68Å; Y35-F79 AromaticContact CE1-CD2 3.6Å; Y35-F79 HydrophobicContact CE1-CD2 3.6Å; Y35-F79 AromaticContact CE1-CE2 3.75Å; Y35-F79 HydrophobicContact CE1-CE2 3.75Å; Y35-F79 HydrophobicContact CG-CE2 4.36Å; Y35-F79 AromaticContact CZ-CD2 3.9Å; Y35-L82 HydrophobicContact CD2-CD1 3.47Å; Y35-L82 VanDerWaalsContact CD2-CD1 3.47Å; Y35-L82 HydrophobicContact CE2-CD1 4.02Å; Y35-L82 HydrophobicContact CG-CD1 4.28Å; Y35-I164 HydrophobicContact CD1-CG2 4.03Å; Y35-I164 HydrophobicContact CG-CG2 4.41Å; Y35-C165 CarbonylContact C-O 3.47Å; Y35-C165 WeakPolarHBondContact CA-O 3.47Å; Y35-E166 HydrophobicContact CD1-CB 3.94Å; Y35-E166 HydrophobicContact CE1-CB 4.04Å
36K94.1Very high92.8Very high25 Ų2538.6 Ų38.611%0.10922%0.217CC..EExtended strand (participates in β ladder)trans-113.5104.8173.3-169.5177.9-174.3101.20110.1T24 W25 I38 Y56 I164 C165T24-K36 PolarHBondContact OG1-NZ 3.06Å; W25-K36 HydrophobicContact CD2-CB 3.69Å; W25-K36 HydrophobicContact CD2-CD 4.43Å; W25-K36 HydrophobicContact CD2-CG 4.42Å; W25-K36 HydrophobicContact CE3-CB 3.52Å; W25-K36 HydrophobicContact CG-CB 4.43Å; W25-K36 HydrophobicContact CH2-CB 3.68Å; W25-K36 HydrophobicContact CH2-CD 4.33Å; W25-K36 HydrophobicContact CZ2-CB 3.85Å; W25-K36 HydrophobicContact CZ2-CD 3.76Å; W25-K36 HydrophobicContact CZ2-CG 4.42Å; W25-K36 HydrophobicContact CZ3-CB 3.51Å; K36-I38 HydrophobicContact CD-CD1 4.45Å; K36-I38 HydrophobicContact CG-CD1 4.4Å; K36-Y56 HydrophobicContact CD-CD2 4.23Å; K36-Y56 HydrophobicContact CD-CE1 4.27Å; K36-Y56 HydrophobicContact CD-CE2 3.56Å; K36-Y56 VanDerWaalsContact CE-CE2 3.4Å; K36-Y56 VanDerWaalsContact CE-CZ 3.45Å; K36-Y56 WeakPolarHBondContact CE-OH 3.33Å; K36-Y56 PolarHBondContact NZ-OH 3.35Å; K36-I164 WeakPolarHBondContact O-CA 3.46Å; K36-C165 HydrophobicContact CB-CB 4.42Å; K36-C165 PolarHBondContact N-O 3.31Å; K36-C165 PolarHBondContact O-N 3.41Å
37P92.9Very high92.8Very high26 Ų2638.6 Ų38.617%0.16923%0.226CC..EExtended strand (participates in β ladder)trans-74.8129.9177.628.3-31.6000111F26 M39 F88 I164F26-P37 HydrophobicContact CD2-CG 3.89Å; F26-P37 HydrophobicContact CE2-CG 3.57Å; P37-M39 HydrophobicContact CB-CE 3.58Å; P37-M39 HydrophobicContact CB-CG 4.02Å; P37-F88 HydrophobicContact CB-CD2 4.5Å; P37-F88 HydrophobicContact CB-CE1 4.14Å; P37-F88 HydrophobicContact CB-CE2 4.02Å; P37-F88 HydrophobicContact CB-CZ 3.86Å; P37-F88 HydrophobicContact CG-CE1 4.08Å; P37-F88 HydrophobicContact CG-CE2 3.64Å; P37-F88 HydrophobicContact CG-CZ 3.38Å; P37-I164 HydrophobicContact CB-CD1 4.17Å; P37-I164 HydrophobicContact CB-CG1 4.26Å
38I93.6Very high93Very high21 Ų2140.3 Ų40.311%0.10824%0.238CC..EExtended strand (participates in β ladder)trans-115.5107.6172.7-54.2-66.5000107.3K36 Q42 S162 F163K36-I38 HydrophobicContact CD-CD1 4.45Å; K36-I38 HydrophobicContact CG-CD1 4.4Å; I38-Q42 HydrophobicContact CG2-CB 3.42Å; I38-Q42 VanDerWaalsContact CG2-CB 3.42Å; I38-Q42 WeakPolarHBondContact CG2-O 3.27Å; I38-S162 WeakPolarHBondContact O-CA 3.42Å; I38-S162 WeakPolarHBondContact O-CB 3.33Å; I38-F163 WeakPolarHBondContact CA-O 3.37Å; I38-F163 HydrophobicContact CB-CD1 4.13Å; I38-F163 HydrophobicContact CB-CD2 4.1Å; I38-F163 HydrophobicContact CB-CE1 3.8Å; I38-F163 HydrophobicContact CB-CE2 3.79Å; I38-F163 HydrophobicContact CB-CG 4.26Å; I38-F163 HydrophobicContact CB-CZ 3.62Å; I38-F163 HydrophobicContact CG1-CD2 4.17Å; I38-F163 HydrophobicContact CG1-CE2 3.65Å; I38-F163 HydrophobicContact CG1-CZ 3.84Å; I38-F163 HydrophobicContact CG2-CD1 4.22Å; I38-F163 HydrophobicContact CG2-CE1 3.48Å; I38-F163 VanDerWaalsContact CG2-CE1 3.48Å; I38-F163 HydrophobicContact CG2-CE2 4.13Å; I38-F163 HydrophobicContact CG2-CZ 3.44Å; I38-F163 VanDerWaalsContact CG2-CZ 3.44Å; I38-F163 PolarHBondContact N-O 3.26Å; I38-F163 PolarHBondContact O-N 3.18Å
39M90.1Very high93.1Very high37 Ų3739.9 Ų39.918%0.18224%0.235CC..  trans-130.4172.3-163.6-59.2-75.7171.400111.8P37 A41 Q42 F88 E90 I92 S162 I164P37-M39 HydrophobicContact CB-CE 3.58Å; P37-M39 HydrophobicContact CB-CG 4.02Å; M39-A41 PolarHBondContact O-N 3.44Å; M39-Q42 PolarHBondContact O-N 2.85Å; M39-F88 HydrophobicContact CE-CB 4.41Å; M39-F88 HydrophobicContact CE-CD1 4.17Å; M39-F88 HydrophobicContact CE-CG 4.23Å; M39-F88 HydrophobicContact CG-CD1 4.29Å; M39-F88 HydrophobicContact CG-CE1 4.39Å; M39-E90 HydrophobicContact SD-CB 4.49Å; M39-I92 HydrophobicContact CE-CG2 3.83Å; M39-I92 HydrophobicContact SD-CG2 4.46Å; M39-S162 WeakPolarHBondContact SD-CB 3.37Å; M39-I164 HydrophobicContact CE-CD1 3.75Å; M39-I164 HydrophobicContact CE-CG1 3.79Å
40G86.4Confident93.2Very high41 Ų4137.3 Ų37.342%0.42322%0.222SC..G310 helixtrans64.6-117.816900000113.8Q42 K43G40-Q42 PolarHBondContact O-N 3.49Å; G40-K43 WeakPolarHBondContact O-CD 3.48Å; G40-K43 WeakPolarHBondContact O-CG 3.46Å
41A88Confident93.4Very high111 Ų11138.5 Ų38.592%0.91723%0.228SC*.G310 helixtrans-73.7-12.1-178.300000113.8M39M39-A41 PolarHBondContact O-N 3.44Å
42Q91Very high93.4Very high122 Ų12239.1 Ų39.157%0.5724%0.235SC*.G310 helixtrans-96.113-177.6-61.5-179.4-23.100113.2I38 M39 G40I38-Q42 HydrophobicContact CG2-CB 3.42Å; I38-Q42 VanDerWaalsContact CG2-CB 3.42Å; I38-Q42 WeakPolarHBondContact CG2-O 3.27Å; M39-Q42 PolarHBondContact O-N 2.85Å; G40-Q42 PolarHBondContact O-N 3.49Å
43K94.6Very high93.5Very high59 Ų5939 Ų3926%0.25723%0.233SC..  trans-57.7143.3175.1-69.2175.1-176.3174.30110.4G40 E90 M160 R161 S162G40-K43 WeakPolarHBondContact O-CD 3.48Å; G40-K43 WeakPolarHBondContact O-CG 3.46Å; K43-E90 WeakPolarHBondContact CE-OE1 3.26Å; K43-E90 WeakPolarHBondContact CE-OE2 3.36Å; K43-E90 VanDerWaalsContact NZ-CD 3.33Å; K43-E90 IonicContact NZ-OE1 2.71Å; K43-E90 PolarHBondContact NZ-OE1 3.26Å; K43-E90 IonicContact NZ-OE2 3.23Å; K43-E90 PolarHBondContact NZ-OE2 3.4Å; K43-M160 HydrophobicContact CB-CB 4.08Å; K43-M160 WeakPolarHBondContact O-CE 3.3Å; K43-R161 WeakPolarHBondContact CA-O 3.46Å; K43-R161 WeakPolarHBondContact CB-O 3.42Å; K43-S162 WeakPolarHBondContact CE-OG 3.48Å; K43-S162 WeakPolarHBondContact CG-OG 3.4Å
44L96.5Very high93.3Very high49 Ų4942 Ų4226%0.25725%0.246SC..BIsolated β-bridgetrans-136.4156.8-178-71.2178000111N48 A49 A52 W93 R161 F163L44-N48 HydrophobicContact CB-CB 4.17Å; L44-N48 HydrophobicContact CD1-CB 4.26Å; L44-N48 HydrophobicContact CD2-CB 4.45Å; L44-A49 HydrophobicContact CB-CB 4.07Å; L44-A52 HydrophobicContact CD1-CB 4.02Å; L44-W93 PolarHBondContact O-NE1 3.17Å; L44-R161 PolarHBondContact N-O 2.87Å; L44-R161 VanDerWaalsContact N-O 3.07Å; L44-R161 PolarHBondContact O-N 3.33Å; L44-F163 HydrophobicContact CB-CD1 4.4Å; L44-F163 HydrophobicContact CB-CE1 3.83Å; L44-F163 HydrophobicContact CD1-CE1 3.77Å; L44-F163 HydrophobicContact CD1-CZ 3.75Å; L44-F163 HydrophobicContact CG-CE1 3.87Å; L44-F163 HydrophobicContact CG-CZ 4.36Å
45P96.5Very high93Very high23 Ų2345 Ų4515%0.14927%0.265CS..  trans-65.2158165.132-34.5000109.3S47 N48 A49 M160P45-S47 PolarHBondContact O-N 3.42Å; P45-N48 HydrophobicContact CG-CB 3.87Å; P45-N48 PolarHBondContact O-N 2.9Å; P45-N48 VanDerWaalsContact O-N 3.13Å; P45-A49 WeakPolarHBondContact O-CB 3.29Å; P45-A49 PolarHBondContact O-N 3.46Å; P45-M160 WeakPolarHBondContact CD-SD 3.39Å
46F95.3Very high92.5Very high4 Ų448.9 Ų48.92%0.01828%0.28CS..Hα-helixtrans-55.7-46-167.7175.2-95.8000114.2N48 A49 S50 L67 W93 I94 N97 Y108 C130 C157F46-N48 PolarHBondContact O-N 2.87Å; F46-A49 PolarHBondContact O-N 3.04Å; F46-S50 WeakPolarHBondContact O-CB 3.28Å; F46-S50 PolarHBondContact O-N 3.18Å; F46-L67 HydrophobicContact CD2-CD1 4.1Å; F46-L67 HydrophobicContact CE2-CD1 3.69Å; F46-L67 HydrophobicContact CZ-CD1 4.28Å; F46-W93 HydrophobicContact CB-CD2 4.2Å; F46-W93 HydrophobicContact CB-CE3 4.49Å; F46-W93 HydrophobicContact CB-CH2 4.44Å; F46-W93 HydrophobicContact CB-CZ2 4.08Å; F46-W93 HydrophobicContact CD2-CB 4.28Å; F46-W93 AromaticContact CD2-CD2 3.88Å; F46-W93 HydrophobicContact CD2-CD2 3.88Å; F46-W93 AromaticContact CD2-CE3 3.86Å; F46-W93 HydrophobicContact CD2-CE3 3.86Å; F46-W93 HydrophobicContact CD2-CG 4.08Å; F46-I94 VanDerWaalsContact CE2-O 3.3Å; F46-I94 WeakPolarHBondContact CE2-O 3.32Å; F46-N97 HydrophobicContact CE1-CB 3.76Å; F46-N97 HydrophobicContact CZ-CB 3.92Å; F46-Y108 HydrophobicContact CE1-CD2 4.3Å; F46-Y108 AromaticContact CE1-CE2 3.35Å; F46-Y108 HydrophobicContact CE1-CE2 3.35Å; F46-Y108 AromaticContact CE1-CZ 3.78Å; F46-Y108 AromaticContact CZ-CD2 3.93Å; F46-Y108 HydrophobicContact CZ-CD2 3.93Å; F46-Y108 AromaticContact CZ-CE2 3.41Å; F46-Y108 HydrophobicContact CZ-CE2 3.41Å; F46-Y108 VanDerWaalsContact CZ-CE2 3.41Å; F46-C130 HydrophobicContact CB-CB 4.29Å; F46-C130 WeakPolarHBondContact CD1-SG 3.26Å; F46-C130 HydrophobicContact CD2-CB 4.06Å; F46-C130 HydrophobicContact CG-CB 4.03Å; F46-C130 WeakPolarHBondContact CG-SG 3.37Å; F46-C157 HydrophobicContact CB-CB 4.14Å; F46-C157 WeakPolarHBondContact CB-O 3.49Å; F46-C157 PolarHBondContact N-O 3.45Å
47S94.3Very high92Very high67 Ų6747.9 Ų47.947%0.46928%0.276SS..Hα-helixtrans-61.2-43.7179.249.20000112P45 S50 Q51P45-S47 PolarHBondContact O-N 3.42Å; S47-S50 PolarHBondContact O-N 3.43Å; S47-Q51 WeakPolarHBondContact O-CB 3.45Å; S47-Q51 PolarHBondContact O-N 2.97Å
48N95.8Very high91.6Very high87 Ų8752.1 Ų52.147%0.46529%0.293SS..Hα-helixtrans-71-38.4179.3-66.542.3000111.4L44 P45 F46 Q51 A52L44-N48 HydrophobicContact CB-CB 4.17Å; L44-N48 HydrophobicContact CD1-CB 4.26Å; L44-N48 HydrophobicContact CD2-CB 4.45Å; P45-N48 HydrophobicContact CG-CB 3.87Å; P45-N48 PolarHBondContact O-N 2.9Å; P45-N48 VanDerWaalsContact O-N 3.13Å; F46-N48 PolarHBondContact O-N 2.87Å; N48-Q51 PolarHBondContact O-N 3.2Å; N48-A52 VanDerWaalsContact O-CB 3.23Å; N48-A52 WeakPolarHBondContact O-CB 3.35Å; N48-A52 PolarHBondContact O-N 3.25Å
49A95.3Very high91Very high0 Ų058.9 Ų58.90%033%0.329CS..Hα-helixtrans-60.6-47173.700000111.3L44 P45 F46 Q51 A52 C53 L67 F163L44-A49 HydrophobicContact CB-CB 4.07Å; P45-A49 WeakPolarHBondContact O-CB 3.29Å; P45-A49 PolarHBondContact O-N 3.46Å; F46-A49 PolarHBondContact O-N 3.04Å; A49-Q51 PolarHBondContact O-N 2.87Å; A49-A52 PolarHBondContact O-N 3.19Å; A49-C53 PolarHBondContact O-N 3.36Å; A49-C53 VanDerWaalsContact O-N 3.11Å; A49-C53 PolarHBondContact O-SG 2.9Å; A49-L67 HydrophobicContact CB-CD2 4.28Å; A49-F163 HydrophobicContact CB-CB 4.06Å; A49-F163 HydrophobicContact CB-CD1 3.6Å; A49-F163 HydrophobicContact CB-CD2 3.94Å; A49-F163 HydrophobicContact CB-CE1 3.93Å; A49-F163 HydrophobicContact CB-CE2 4.23Å; A49-F163 HydrophobicContact CB-CG 3.6Å; A49-F163 HydrophobicContact CB-CZ 4.23Å
50S93.6Very high90.5Very high5 Ų559.5 Ų59.54%0.03533%0.333CS..Hα-helixtrans-59.2-46.7175.4-176.60000111.7F46 S47 C53 K54F46-S50 WeakPolarHBondContact O-CB 3.28Å; F46-S50 PolarHBondContact O-N 3.18Å; S47-S50 PolarHBondContact O-N 3.43Å; S50-C53 PolarHBondContact O-N 3.35Å; S50-K54 WeakPolarHBondContact O-CG 3.34Å; S50-K54 PolarHBondContact O-N 2.85Å; S50-K54 VanDerWaalsContact O-N 3.15Å
51Q93.3Very high90.4Very high103 Ų10357.9 Ų57.948%0.48132%0.316SS..Hα-helixtrans-65.3-40.7177.7-171.261.723.200112.3S47 N48 A49 C53 K54 T55S47-Q51 WeakPolarHBondContact O-CB 3.45Å; S47-Q51 PolarHBondContact O-N 2.97Å; N48-Q51 PolarHBondContact O-N 3.2Å; A49-Q51 PolarHBondContact O-N 2.87Å; Q51-C53 VanDerWaalsContact C-N 3.32Å; Q51-C53 PolarHBondContact O-N 3.38Å; Q51-K54 PolarHBondContact O-N 2.87Å; Q51-K54 VanDerWaalsContact O-N 3.13Å; Q51-T55 HydrophobicContact CG-CG2 4.33Å; Q51-T55 WeakPolarHBondContact O-CG2 3.32Å; Q51-T55 PolarHBondContact O-N 3.17Å; Q51-T55 PolarHBondContact O-OG1 3.22Å
52A93.2Very high90.3Very high31 Ų3162.1 Ų62.126%0.25631%0.313SS..Hα-helixtrans-60.2-41.3178.800000111.8L44 N48 A49 T55 Y56 F163L44-A52 HydrophobicContact CD1-CB 4.02Å; N48-A52 VanDerWaalsContact O-CB 3.23Å; N48-A52 WeakPolarHBondContact O-CB 3.35Å; N48-A52 PolarHBondContact O-N 3.25Å; A49-A52 PolarHBondContact O-N 3.19Å; A52-T55 PolarHBondContact O-N 3.49Å; A52-T55 PolarHBondContact O-OG1 2.79Å; A52-Y56 PolarHBondContact O-N 2.93Å; A52-F163 HydrophobicContact CB-CE2 4.2Å; A52-F163 HydrophobicContact CB-CZ 4.09Å
53C94Very high90.2Very high0 Ų057.1 Ų57.10%029%0.291CS..Hα-helixtrans-63.2-46.8173-65.60000111.5A49 S50 Q51 T55 Y56 I65 C165A49-C53 PolarHBondContact O-N 3.36Å; A49-C53 VanDerWaalsContact O-N 3.11Å; A49-C53 PolarHBondContact O-SG 2.9Å; S50-C53 PolarHBondContact O-N 3.35Å; Q51-C53 VanDerWaalsContact C-N 3.32Å; Q51-C53 PolarHBondContact O-N 3.38Å; C53-T55 VanDerWaalsContact C-N 3.25Å; C53-T55 PolarHBondContact O-N 2.86Å; C53-Y56 WeakPolarHBondContact O-CB 3.47Å; C53-Y56 PolarHBondContact O-N 3.13Å; C53-I65 HydrophobicContact CB-CG2 4.17Å; C53-I65 VanDerWaalsContact O-CB 3.3Å; C53-I65 WeakPolarHBondContact O-CB 3.34Å; C53-I65 VanDerWaalsContact O-CG2 3.28Å; C53-I65 WeakPolarHBondContact O-CG2 3.35Å; C53-C165 WeakPolarHBondContact CA-SG 3.32Å; C53-C165 HydrophobicContact CB-CB 3.72Å; C53-C165 WeakPolarHBondContact CB-SG 3.43Å; C53-C165 WeakPolarHBondContact SG-CA 3.41Å; C53-C165 WeakPolarHBondContact SG-CB 3.31Å; C53-C165 CovalentContact SG-SG 2.04Å; C53-C165 PolarHBondContact SG-SG 2.89Å
54K90.8Very high90Very high71 Ų7158.2 Ų58.231%0.30931%0.306SS..Hα-helixtrans-61-31.6-179.5-72.6177.9-178.8-174.80113.6S50 Q51 Q58 I65S50-K54 WeakPolarHBondContact O-CG 3.34Å; S50-K54 PolarHBondContact O-N 2.85Å; S50-K54 VanDerWaalsContact O-N 3.15Å; Q51-K54 PolarHBondContact O-N 2.87Å; Q51-K54 VanDerWaalsContact O-N 3.13Å; K54-Q58 WeakPolarHBondContact O-CG 3.43Å; K54-Q58 PolarHBondContact O-NE2 3.48Å; K54-I65 WeakPolarHBondContact CA-O 3.43Å
55T89.4Confident89.8Confident63 Ų6356.1 Ų56.139%0.38730%0.295SS..Hα-helixtrans-86.8-10.6-177.757.70000114.5Q51 A52 C53 L57 Q58Q51-T55 HydrophobicContact CG-CG2 4.33Å; Q51-T55 WeakPolarHBondContact O-CG2 3.32Å; Q51-T55 PolarHBondContact O-N 3.17Å; Q51-T55 PolarHBondContact O-OG1 3.22Å; A52-T55 PolarHBondContact O-N 3.49Å; A52-T55 PolarHBondContact O-OG1 2.79Å; C53-T55 VanDerWaalsContact C-N 3.25Å; C53-T55 PolarHBondContact O-N 2.86Å; T55-L57 PolarHBondContact O-N 3.49Å; T55-Q58 VanDerWaalsContact CA-CD 3.48Å; T55-Q58 PolarHBondContact O-N 2.98Å
56Y85Confident89.6Confident82 Ų8255.4 Ų55.432%0.32229%0.29SS..THydrogen-bonded Turntrans-58.2-43.5-168.1-165.1-82.1000113.6Y21 W25 K36 A52 C53 I65Y21-Y56 HydrophobicContact CD1-CE1 4.28Å; Y21-Y56 HydrophobicContact CE1-CE1 4.5Å; W25-Y56 AromaticContact CZ2-CD1 3.69Å; W25-Y56 HydrophobicContact CZ2-CD1 3.69Å; W25-Y56 AromaticContact CZ2-CE1 3.73Å; W25-Y56 HydrophobicContact CZ2-CE1 3.73Å; W25-Y56 HydrophobicContact CZ2-CG 4.33Å; K36-Y56 HydrophobicContact CD-CD2 4.23Å; K36-Y56 HydrophobicContact CD-CE1 4.27Å; K36-Y56 HydrophobicContact CD-CE2 3.56Å; K36-Y56 VanDerWaalsContact CE-CE2 3.4Å; K36-Y56 VanDerWaalsContact CE-CZ 3.45Å; K36-Y56 WeakPolarHBondContact CE-OH 3.33Å; K36-Y56 PolarHBondContact NZ-OH 3.35Å; A52-Y56 PolarHBondContact O-N 2.93Å; C53-Y56 WeakPolarHBondContact O-CB 3.47Å; C53-Y56 PolarHBondContact O-N 3.13Å; Y56-I65 HydrophobicContact CD1-CD1 4.49Å
57L83.6Confident89.6Confident3 Ų355.4 Ų55.42%0.01629%0.29CS..THydrogen-bonded Turntrans-117.215.9179.7-62.8-173.7000115.1Y21 T55 N59 I60 S61 V63 I65 P246Y21-L57 HydrophobicContact CD1-CD1 4.48Å; Y21-L57 HydrophobicContact CD1-CD2 3.67Å; Y21-L57 HydrophobicContact CD2-CD1 3.56Å; Y21-L57 HydrophobicContact CD2-CD2 3.51Å; Y21-L57 HydrophobicContact CD2-CG 4.21Å; Y21-L57 HydrophobicContact CE1-CD2 3.67Å; Y21-L57 HydrophobicContact CE2-CD1 4.3Å; Y21-L57 HydrophobicContact CE2-CD2 3.5Å; Y21-L57 VanDerWaalsContact CE2-CD2 3.5Å; Y21-L57 HydrophobicContact CG-CD1 3.67Å; Y21-L57 HydrophobicContact CG-CD2 3.6Å; Y21-L57 HydrophobicContact CG-CG 4.27Å; T55-L57 PolarHBondContact O-N 3.49Å; L57-N59 PolarHBondContact O-N 2.99Å; L57-I60 HydrophobicContact CD2-CD1 4.01Å; L57-I60 PolarHBondContact O-N 3.44Å; L57-S61 PolarHBondContact O-N 3.41Å; L57-V63 HydrophobicContact CD1-CG1 3.95Å; L57-I65 HydrophobicContact CB-CD1 3.7Å; L57-I65 HydrophobicContact CD1-CD1 3.66Å; L57-I65 HydrophobicContact CG-CD1 3.43Å; L57-I65 VanDerWaalsContact CG-CD1 3.43Å; L57-P246 HydrophobicContact CD1-CG 4.15Å
58Q82.6Confident89.6Confident116 Ų11652.2 Ų52.254%0.54227%0.268SS..THydrogen-bonded Turntrans-54.7-30.9-171.7-77.4179-8.300114.6K54 T55K54-Q58 WeakPolarHBondContact O-CG 3.43Å; K54-Q58 PolarHBondContact O-NE2 3.48Å; T55-Q58 VanDerWaalsContact CA-CD 3.48Å; T55-Q58 PolarHBondContact O-N 2.98Å
59N81.8Confident89.5Confident162 Ų16249.3 Ų49.387%0.86625%0.251SS*.THydrogen-bonded Turntrans-90.7-7.7-179.2-63.7-25000113.8L57L57-N59 PolarHBondContact O-N 2.99Å
60I80.1Confident89.2Confident50 Ų5049.3 Ų49.326%0.25625%0.251SS..THydrogen-bonded Turntrans-119.2-40.9-169.2-58.9152.8000111.6Y21 L57 E244Y21-I60 HydrophobicContact CE2-CB 4.46Å; Y21-I60 HydrophobicContact CE2-CD1 4.18Å; Y21-I60 HydrophobicContact CE2-CG2 3.72Å; Y21-I60 VanDerWaalsContact OH-CD1 3.3Å; Y21-I60 WeakPolarHBondContact OH-CD1 3.16Å; L57-I60 HydrophobicContact CD2-CD1 4.01Å; L57-I60 PolarHBondContact O-N 3.44Å; I60-E244 HydrophobicContact CG2-CG 3.82Å
61S84.6Confident88.7Confident8 Ų851.5 Ų51.56%0.05627%0.266CS..  trans-138.9149.8-176.9-179.80000111.1L57 V63 D245L57-S61 PolarHBondContact O-N 3.41Å; S61-V63 WeakPolarHBondContact OG-CB 3.34Å; S61-V63 WeakPolarHBondContact OG-CG1 3.43Å; S61-V63 PolarHBondContact OG-N 2.96Å; S61-D245 WeakPolarHBondContact CB-OD1 3.46Å; S61-D245 PolarHBondContact OG-OD1 2.68Å
62K86Confident88.5Confident200 Ų20050.1 Ų50.187%0.8726%0.262SS*.  trans-85.24.4169.6-64.5-175.5-179.9-179.70112.8S64 L247K62-S64 PolarHBondContact O-N 3.35Å; K62-L247 HydrophobicContact CB-CD1 4.22Å
63V88.9Confident88.2Confident17 Ų1753.8 Ų53.810%0.10327%0.274CS..  trans-60.5133.9178.572.70000110L57 S61 I65 H167 P246 L247L57-V63 HydrophobicContact CD1-CG1 3.95Å; S61-V63 WeakPolarHBondContact OG-CB 3.34Å; S61-V63 WeakPolarHBondContact OG-CG1 3.43Å; S61-V63 PolarHBondContact OG-N 2.96Å; V63-I65 HydrophobicContact CG1-CD1 4.17Å; V63-I65 HydrophobicContact CG1-CG1 3.9Å; V63-I65 PolarHBondContact O-N 2.95Å; V63-H167 HydrophobicContact CG1-CB 4.47Å; V63-H167 HydrophobicContact CG2-CB 3.95Å; V63-P246 HydrophobicContact CG1-CG 4.41Å; V63-L247 HydrophobicContact CB-CD1 4.32Å; V63-L247 HydrophobicContact CB-CD2 4.19Å; V63-L247 HydrophobicContact CB-CG 4.01Å; V63-L247 HydrophobicContact CG2-CD2 4.12Å; V63-L247 HydrophobicContact CG2-CG 4.45Å
64S88.9Confident87.9Confident82 Ų8259.4 Ų59.457%0.57330%0.304SS*.  trans-75.6117.2175.8-164.30000109.2K62 N66K62-S64 PolarHBondContact O-N 3.35Å; S64-N66 PolarHBondContact OG-ND2 3.44Å
65I92.6Very high87.9Confident5 Ų557 Ų573%0.02629%0.294CS..  trans-109.8124.4175.6-50.1-173.2000108.1W25 C53 K54 Y56 L57 V63 C165 E166 H167W25-I65 HydrophobicContact CH2-CD1 4.3Å; W25-I65 HydrophobicContact CH2-CG2 4.05Å; C53-I65 HydrophobicContact CB-CG2 4.17Å; C53-I65 VanDerWaalsContact O-CB 3.3Å; C53-I65 WeakPolarHBondContact O-CB 3.34Å; C53-I65 VanDerWaalsContact O-CG2 3.28Å; C53-I65 WeakPolarHBondContact O-CG2 3.35Å; K54-I65 WeakPolarHBondContact CA-O 3.43Å; Y56-I65 HydrophobicContact CD1-CD1 4.49Å; L57-I65 HydrophobicContact CB-CD1 3.7Å; L57-I65 HydrophobicContact CD1-CD1 3.66Å; L57-I65 HydrophobicContact CG-CD1 3.43Å; L57-I65 VanDerWaalsContact CG-CD1 3.43Å; V63-I65 HydrophobicContact CG1-CD1 4.17Å; V63-I65 HydrophobicContact CG1-CG1 3.9Å; V63-I65 PolarHBondContact O-N 2.95Å; I65-C165 HydrophobicContact CG2-CB 3.88Å; I65-E166 WeakPolarHBondContact CA-O 3.36Å; I65-H167 HydrophobicContact CG1-CB 4.01Å
66N93.2Very high88Confident8 Ų854 Ų544%0.04328%0.276CS..EExtended strand (participates in β ladder)trans-137.3173.4-177.1-62.4-76.5000110.6S64 M109 C165 E166S64-N66 PolarHBondContact OG-ND2 3.44Å; N66-M109 HydrophobicContact CB-CG 3.71Å; N66-M109 HydrophobicContact CB-SD 3.93Å; N66-M109 WeakPolarHBondContact ND2-CG 3.28Å; N66-M109 PolarHBondContact ND2-SD 2.84Å; N66-M109 VanDerWaalsContact ND2-SD 3.38Å; N66-C165 CarbonylContact O-C 3.57Å; N66-C165 WeakPolarHBondContact O-CA 3.14Å; N66-E166 PolarHBondContact N-O 3.31Å; N66-E166 VanDerWaalsContact N-O 3.08Å; N66-E166 PolarHBondContact O-N 3.38Å
67L95.2Very high88.3Confident3 Ų353.3 Ų53.32%0.01628%0.277CS..EExtended strand (participates in β ladder)trans-63.1152.3163.8-70.2172.8000110.4F46 A49 K69 W93 G95 F163F46-L67 HydrophobicContact CD2-CD1 4.1Å; F46-L67 HydrophobicContact CE2-CD1 3.69Å; F46-L67 HydrophobicContact CZ-CD1 4.28Å; A49-L67 HydrophobicContact CB-CD2 4.28Å; L67-K69 PolarHBondContact O-N 2.96Å; L67-W93 HydrophobicContact CD1-CB 4.27Å; L67-W93 HydrophobicContact CD2-CB 4.37Å; L67-G95 VanDerWaalsContact CB-CA 3.43Å; L67-F163 HydrophobicContact CD2-CB 3.58Å; L67-F163 HydrophobicContact CD2-CD2 3.77Å; L67-F163 HydrophobicContact CD2-CG 4.05Å
68V94.7Very high88.6Confident0 Ų053.2 Ų53.20%028%0.277CS..  trans-52.9136.6-176.2171.40000112.9Y35 L70 F79 I94 G95 I164 E166Y35-V68 HydrophobicContact CD1-CG2 3.93Å; Y35-V68 HydrophobicContact CE1-CG2 4.09Å; V68-L70 HydrophobicContact CG1-CD1 4.49Å; V68-L70 HydrophobicContact CG1-CD2 3.54Å; V68-L70 HydrophobicContact CG1-CG 3.77Å; V68-F79 HydrophobicContact CB-CE2 4.48Å; V68-F79 HydrophobicContact CB-CZ 4.28Å; V68-F79 HydrophobicContact CG1-CD2 4.34Å; V68-F79 HydrophobicContact CG1-CE1 4.2Å; V68-F79 HydrophobicContact CG1-CE2 3.96Å; V68-F79 HydrophobicContact CG1-CZ 3.85Å; V68-F79 HydrophobicContact CG2-CE2 3.78Å; V68-F79 HydrophobicContact CG2-CZ 3.86Å; V68-I94 WeakPolarHBondContact O-CG2 3.29Å; V68-G95 PolarHBondContact O-N 2.95Å; V68-I164 HydrophobicContact CG2-CB 3.64Å; V68-I164 HydrophobicContact CG2-CG2 3.67Å; V68-I164 PolarHBondContact N-O 3.23Å; V68-E166 WeakPolarHBondContact CA-OE2 3.25Å; V68-E166 HydrophobicContact CG2-CB 4.23Å; V68-E166 HydrophobicContact CG2-CG 4.44Å
69K92.4Very high89.2Confident27 Ų2747.7 Ų47.712%0.11725%0.251CS..  trans-113129.1168.7179.1178.1-172.3-171.80109.5K33 L67 S71 W107 M109 D110 E166K33-K69 PolarHBondContact NZ-O 2.93Å; L67-K69 PolarHBondContact O-N 2.96Å; K69-S71 VanDerWaalsContact CE-OG 3.26Å; K69-S71 WeakPolarHBondContact CE-OG 3.48Å; K69-S71 WeakPolarHBondContact CG-OG 3.32Å; K69-W107 HydrophobicContact CB-CE3 3.98Å; K69-W107 HydrophobicContact CB-CH2 4.34Å; K69-W107 HydrophobicContact CB-CZ3 3.86Å; K69-W107 HydrophobicContact CD-CD2 4.02Å; K69-W107 HydrophobicContact CD-CE3 4.26Å; K69-W107 HydrophobicContact CD-CG 4.2Å; K69-W107 HydrophobicContact CG-CD2 3.77Å; K69-W107 HydrophobicContact CG-CE3 3.68Å; K69-W107 HydrophobicContact CG-CG 4.46Å; K69-W107 HydrophobicContact CG-CH2 3.91Å; K69-W107 HydrophobicContact CG-CZ2 3.98Å; K69-W107 HydrophobicContact CG-CZ3 3.74Å; K69-M109 HydrophobicContact CB-CE 3.48Å; K69-M109 VanDerWaalsContact CB-CE 3.48Å; K69-M109 HydrophobicContact CD-CE 3.67Å; K69-M109 HydrophobicContact CG-CE 4.17Å; K69-D110 IonicContact NZ-OD1 3.92Å; K69-D110 IonicContact NZ-OD2 2.76Å; K69-D110 PolarHBondContact NZ-OD2 3.24Å; K69-E166 PolarHBondContact N-OE1 3.32Å; K69-E166 PolarHBondContact N-OE2 3.48Å
70L90.3Very high89.7Confident0 Ų040 Ų400%021%0.211CC..  trans-122.487.2179.5-57.1178.4000109V68 E75 F79 I94 Y118 F133V68-L70 HydrophobicContact CG1-CD1 4.49Å; V68-L70 HydrophobicContact CG1-CD2 3.54Å; V68-L70 HydrophobicContact CG1-CG 3.77Å; L70-E75 HydrophobicContact CD2-CG 4.18Å; L70-F79 HydrophobicContact CD1-CD1 3.93Å; L70-F79 HydrophobicContact CD1-CE1 4.26Å; L70-F79 HydrophobicContact CD2-CB 3.77Å; L70-F79 HydrophobicContact CD2-CD1 3.74Å; L70-F79 HydrophobicContact CD2-CD2 4.45Å; L70-F79 HydrophobicContact CD2-CE1 4.41Å; L70-F79 HydrophobicContact CD2-CG 3.74Å; L70-F79 HydrophobicContact CG-CD1 4.44Å; L70-I94 HydrophobicContact CD1-CD1 4.09Å; L70-Y118 WeakPolarHBondContact CB-OH 3.37Å; L70-Y118 PolarHBondContact O-OH 3.39Å; L70-F133 HydrophobicContact CD1-CD1 4.31Å; L70-F133 HydrophobicContact CD1-CD2 3.62Å; L70-F133 HydrophobicContact CD1-CE1 4.25Å; L70-F133 HydrophobicContact CD1-CE2 3.55Å; L70-F133 HydrophobicContact CD1-CG 4Å; L70-F133 HydrophobicContact CD1-CZ 3.88Å
71S83.4Confident90.2Very high51 Ų5141.8 Ų41.836%0.35722%0.216SC..  trans-84.9-32.7-167.3-38.30000113K69 E75K69-S71 VanDerWaalsContact CE-OG 3.26Å; K69-S71 WeakPolarHBondContact CE-OG 3.48Å; K69-S71 WeakPolarHBondContact CG-OG 3.32Å; S71-E75 WeakPolarHBondContact CB-OE2 3.04Å; S71-E75 PolarHBondContact N-OE2 3.02Å; S71-E75 PolarHBondContact OG-OE2 2.92Å
72D87.4Confident90.5Very high73 Ų7342 Ų4239%0.3922%0.217SC..SBendtrans-140.8170.7-176.665.169.5000111.6N74 E75 A76D72-N74 PolarHBondContact O-N 2.96Å; D72-N74 WeakPolarHBondContact OD1-CB 3.05Å; D72-N74 PolarHBondContact OD1-N 3.3Å; D72-E75 PolarHBondContact O-N 2.89Å; D72-E75 PolarHBondContact OD1-N 2.89Å; D72-A76 PolarHBondContact O-N 3.31Å
73E88.3Confident90.8Very high109 Ų10932.7 Ų32.751%0.50918%0.176SC..Hα-helixtrans-63-41.2-174.5-168.7170.2-167.400112.8A76 D77 Y118 K150E73-A76 PolarHBondContact O-N 2.94Å; E73-D77 PolarHBondContact O-N 2.96Å; E73-Y118 HydrophobicContact CB-CG 4.18Å; E73-K150 PolarHBondContact O-NZ 3.17Å
74N87.6Confident90.9Very high117 Ų11734.4 Ų34.463%0.62619%0.189SC*.Hα-helixtrans-66.2-43.4-178.5-61.6-49.4000110.6D72 A76 D77 A78D72-N74 PolarHBondContact O-N 2.96Å; D72-N74 WeakPolarHBondContact OD1-CB 3.05Å; D72-N74 PolarHBondContact OD1-N 3.3Å; N74-A76 VanDerWaalsContact C-N 3.31Å; N74-A76 PolarHBondContact O-N 3.38Å; N74-D77 PolarHBondContact O-N 3.47Å; N74-A78 WeakPolarHBondContact O-CB 3.45Å; N74-A78 PolarHBondContact O-N 2.94Å
75E90Very high90.9Very high21 Ų2136.6 Ų36.610%0.09819%0.19CC..Hα-helixtrans-60.6-42.1174.5176.2165.7-129.500111.4T31 K33 L70 S71 D72 F79T31-E75 HydrophobicContact CG2-CG 4.28Å; K33-E75 WeakPolarHBondContact CE-OE1 3.47Å; K33-E75 IonicContact NZ-OE1 2.74Å; K33-E75 PolarHBondContact NZ-OE1 3.41Å; L70-E75 HydrophobicContact CD2-CG 4.18Å; S71-E75 WeakPolarHBondContact CB-OE2 3.04Å; S71-E75 PolarHBondContact N-OE2 3.02Å; S71-E75 PolarHBondContact OG-OE2 2.92Å; D72-E75 PolarHBondContact O-N 2.89Å; D72-E75 PolarHBondContact OD1-N 2.89Å; E75-F79 WeakPolarHBondContact O-CB 3.44Å; E75-F79 PolarHBondContact O-N 3.36Å
76A91.7Very high90.7Very high0 Ų038.9 Ų38.90%020%0.203CC..Hα-helixtrans-67.7-3817700000112.8D72 E73 N74 F79 V80 Y118 K150D72-A76 PolarHBondContact O-N 3.31Å; E73-A76 PolarHBondContact O-N 2.94Å; N74-A76 VanDerWaalsContact C-N 3.31Å; N74-A76 PolarHBondContact O-N 3.38Å; A76-F79 PolarHBondContact O-N 3.33Å; A76-V80 WeakPolarHBondContact O-CG2 3.48Å; A76-V80 PolarHBondContact O-N 3.48Å; A76-Y118 HydrophobicContact CB-CD2 4.24Å; A76-Y118 HydrophobicContact CB-CE2 3.61Å; A76-K150 HydrophobicContact CB-CD 3.87Å
77D91.5Very high90.5Very high67 Ų6742 Ų4236%0.35823%0.229SC..Hα-helixtrans-65.6-49.7175.9-78.6-38000112.1E73 N74 F79 V80 K81 K150E73-D77 PolarHBondContact O-N 2.96Å; N74-D77 PolarHBondContact O-N 3.47Å; D77-F79 PolarHBondContact O-N 2.86Å; D77-V80 PolarHBondContact O-N 3.21Å; D77-K81 WeakPolarHBondContact O-CB 3.46Å; D77-K81 PolarHBondContact O-N 2.91Å; D77-K150 WeakPolarHBondContact OD1-CE 3.4Å; D77-K150 IonicContact OD1-NZ 2.72Å; D77-K150 PolarHBondContact OD1-NZ 3.5Å; D77-K150 IonicContact OD2-NZ 2.96Å; D77-K150 PolarHBondContact OD2-NZ 2.59Å
78A90.3Very high90.2Very high2 Ų244 Ų442%0.01724%0.238CC..Hα-helixtrans-59-38.2176.800000111.4E30 T31 N74 L82E30-A78 HydrophobicContact CB-CB 3.68Å; E30-A78 VanDerWaalsContact OE2-CB 3.26Å; E30-A78 WeakPolarHBondContact OE2-CB 3.44Å; T31-A78 HydrophobicContact CG2-CB 3.45Å; T31-A78 VanDerWaalsContact CG2-CB 3.45Å; N74-A78 WeakPolarHBondContact O-CB 3.45Å; N74-A78 PolarHBondContact O-N 2.94Å; A78-L82 PolarHBondContact O-N 3.03Å; A78-L82 VanDerWaalsContact O-N 3.08Å
79F93.6Very high89.9Confident0 Ų052 Ų520%027%0.273CS..Hα-helixtrans-67.3-46.4175.9-176-112.4000112.5Y35 V68 L70 E75 A76 D77 K81 L82 L83 I92 F133 I164Y35-F79 AromaticContact CD1-CD2 3.93Å; Y35-F79 HydrophobicContact CD1-CD2 3.93Å; Y35-F79 AromaticContact CD1-CE2 3.68Å; Y35-F79 HydrophobicContact CD1-CE2 3.68Å; Y35-F79 AromaticContact CE1-CD2 3.6Å; Y35-F79 HydrophobicContact CE1-CD2 3.6Å; Y35-F79 AromaticContact CE1-CE2 3.75Å; Y35-F79 HydrophobicContact CE1-CE2 3.75Å; Y35-F79 HydrophobicContact CG-CE2 4.36Å; Y35-F79 AromaticContact CZ-CD2 3.9Å; V68-F79 HydrophobicContact CB-CE2 4.48Å; V68-F79 HydrophobicContact CB-CZ 4.28Å; V68-F79 HydrophobicContact CG1-CD2 4.34Å; V68-F79 HydrophobicContact CG1-CE1 4.2Å; V68-F79 HydrophobicContact CG1-CE2 3.96Å; V68-F79 HydrophobicContact CG1-CZ 3.85Å; V68-F79 HydrophobicContact CG2-CE2 3.78Å; V68-F79 HydrophobicContact CG2-CZ 3.86Å; L70-F79 HydrophobicContact CD1-CD1 3.93Å; L70-F79 HydrophobicContact CD1-CE1 4.26Å; L70-F79 HydrophobicContact CD2-CB 3.77Å; L70-F79 HydrophobicContact CD2-CD1 3.74Å; L70-F79 HydrophobicContact CD2-CD2 4.45Å; L70-F79 HydrophobicContact CD2-CE1 4.41Å; L70-F79 HydrophobicContact CD2-CG 3.74Å; L70-F79 HydrophobicContact CG-CD1 4.44Å; E75-F79 WeakPolarHBondContact O-CB 3.44Å; E75-F79 PolarHBondContact O-N 3.36Å; A76-F79 PolarHBondContact O-N 3.33Å; D77-F79 PolarHBondContact O-N 2.86Å; F79-K81 VanDerWaalsContact C-N 3.33Å; F79-K81 PolarHBondContact O-N 3.11Å; F79-L82 WeakPolarHBondContact O-CB 3.47Å; F79-L82 PolarHBondContact O-N 3.27Å; F79-L83 HydrophobicContact CD1-CD1 4.06Å; F79-L83 HydrophobicContact CD1-CG 4.37Å; F79-L83 HydrophobicContact CE1-CD1 3.62Å; F79-L83 HydrophobicContact CE1-CD2 4.42Å; F79-L83 HydrophobicContact CE1-CG 4.11Å; F79-L83 HydrophobicContact CE2-CD2 4.32Å; F79-L83 HydrophobicContact CZ-CD1 4.08Å; F79-L83 HydrophobicContact CZ-CD2 4.06Å; F79-L83 HydrophobicContact CZ-CG 4.23Å; F79-L83 WeakPolarHBondContact O-CG 3.34Å; F79-L83 PolarHBondContact O-N 3.46Å; F79-I92 HydrophobicContact CE1-CD1 3.58Å; F79-I92 HydrophobicContact CZ-CD1 3.4Å; F79-I92 VanDerWaalsContact CZ-CD1 3.4Å; F79-F133 HydrophobicContact CD1-CD1 4.29Å; F79-F133 AromaticContact CD1-CE1 3.83Å; F79-F133 HydrophobicContact CD1-CE1 3.83Å; F79-F133 HydrophobicContact CD1-CZ 4.38Å; F79-F133 AromaticContact CE1-CD1 3.89Å; F79-F133 HydrophobicContact CE1-CD1 3.89Å; F79-F133 AromaticContact CE1-CE1 3.87Å; F79-F133 HydrophobicContact CE1-CE1 3.87Å; F79-I164 HydrophobicContact CE2-CD1 4.15Å; F79-I164 HydrophobicContact CE2-CG2 4.41Å; F79-I164 HydrophobicContact CZ-CD1 3.83Å
80V93Very high89.8Confident1 Ų154.2 Ų54.21%0.00628%0.284CS..Hα-helixtrans-64.9-38.6177176.50000111.6A76 D77 L82 L83 S84 F133 Y135 I148 K150A76-V80 WeakPolarHBondContact O-CG2 3.48Å; A76-V80 PolarHBondContact O-N 3.48Å; D77-V80 PolarHBondContact O-N 3.21Å; V80-L82 VanDerWaalsContact C-N 3.32Å; V80-L82 PolarHBondContact O-N 2.87Å; V80-L83 PolarHBondContact O-N 3.15Å; V80-L83 VanDerWaalsContact O-N 3.15Å; V80-S84 WeakPolarHBondContact O-CB 3.34Å; V80-S84 PolarHBondContact O-N 3.43Å; V80-S84 PolarHBondContact O-OG 3.34Å; V80-F133 HydrophobicContact CG2-CE1 3.78Å; V80-F133 HydrophobicContact CG2-CZ 3.53Å; V80-Y135 HydrophobicContact CG1-CD1 3.91Å; V80-Y135 HydrophobicContact CG1-CD2 3.58Å; V80-Y135 HydrophobicContact CG1-CE1 4.37Å; V80-Y135 HydrophobicContact CG1-CE2 4.07Å; V80-Y135 HydrophobicContact CG1-CG 3.5Å; V80-Y135 VanDerWaalsContact CG1-CG 3.5Å; V80-Y135 HydrophobicContact CG2-CD1 4.44Å; V80-Y135 HydrophobicContact CG2-CG 4.3Å; V80-I148 HydrophobicContact CB-CG2 4.4Å; V80-I148 HydrophobicContact CG1-CD1 4.15Å; V80-I148 HydrophobicContact CG1-CG2 3.59Å; V80-K150 HydrophobicContact CG2-CG 4.17Å
81K91.1Very high89.9Confident87 Ų8756 Ų5638%0.37830%0.295SS..Hα-helixtrans-54-51.3172.7177.7165.2169.9-98.60110.4E30 D77 F79 L83 S84 E85E30-K81 IonicContact OE1-NZ 2.56Å; E30-K81 PolarHBondContact OE1-NZ 3.41Å; D77-K81 WeakPolarHBondContact O-CB 3.46Å; D77-K81 PolarHBondContact O-N 2.91Å; F79-K81 VanDerWaalsContact C-N 3.33Å; F79-K81 PolarHBondContact O-N 3.11Å; K81-L83 PolarHBondContact O-N 2.81Å; K81-S84 PolarHBondContact O-N 3.38Å; K81-S84 PolarHBondContact O-OG 3.05Å; K81-E85 VanDerWaalsContact CE-OE1 3.27Å; K81-E85 WeakPolarHBondContact CE-OE1 3.26Å; K81-E85 HydrophobicContact CG-CG 4.48Å; K81-E85 WeakPolarHBondContact CG-OE1 3.16Å; K81-E85 IonicContact NZ-OE1 2.65Å; K81-E85 WeakPolarHBondContact O-CB 3.41Å; K81-E85 WeakPolarHBondContact O-CG 3.43Å; K81-E85 PolarHBondContact O-N 2.86Å
82L91Very high90.4Very high12 Ų1253.7 Ų53.76%0.06328%0.278CS..Hα-helixtrans-58.3-43.5175.4-177.1150.9000112.7F26 Y35 A78 F79 V80 N86F26-L82 HydrophobicContact CB-CD1 3.87Å; F26-L82 HydrophobicContact CB-CD2 4.16Å; F26-L82 HydrophobicContact CB-CG 4.22Å; Y35-L82 HydrophobicContact CD2-CD1 3.47Å; Y35-L82 VanDerWaalsContact CD2-CD1 3.47Å; Y35-L82 HydrophobicContact CE2-CD1 4.02Å; Y35-L82 HydrophobicContact CG-CD1 4.28Å; A78-L82 PolarHBondContact O-N 3.03Å; A78-L82 VanDerWaalsContact O-N 3.08Å; F79-L82 WeakPolarHBondContact O-CB 3.47Å; F79-L82 PolarHBondContact O-N 3.27Å; V80-L82 VanDerWaalsContact C-N 3.32Å; V80-L82 PolarHBondContact O-N 2.87Å; L82-N86 PolarHBondContact O-N 3.28Å; L82-N86 PolarHBondContact O-ND2 3.24Å
83L92.3Very high90.8Very high4 Ų450.2 Ų50.22%0.02126%0.26CS..Hα-helixtrans-63.2-43.6176.8-65.1-174.6000112.1F79 V80 K81 N86 A87 F88 F133 Y135 I164F79-L83 HydrophobicContact CD1-CD1 4.06Å; F79-L83 HydrophobicContact CD1-CG 4.37Å; F79-L83 HydrophobicContact CE1-CD1 3.62Å; F79-L83 HydrophobicContact CE1-CD2 4.42Å; F79-L83 HydrophobicContact CE1-CG 4.11Å; F79-L83 HydrophobicContact CE2-CD2 4.32Å; F79-L83 HydrophobicContact CZ-CD1 4.08Å; F79-L83 HydrophobicContact CZ-CD2 4.06Å; F79-L83 HydrophobicContact CZ-CG 4.23Å; F79-L83 WeakPolarHBondContact O-CG 3.34Å; F79-L83 PolarHBondContact O-N 3.46Å; V80-L83 PolarHBondContact O-N 3.15Å; V80-L83 VanDerWaalsContact O-N 3.15Å; K81-L83 PolarHBondContact O-N 2.81Å; L83-N86 CarbonylContact O-C 3.57Å; L83-N86 PolarHBondContact O-N 2.91Å; L83-A87 PolarHBondContact O-N 3.41Å; L83-A87 VanDerWaalsContact O-N 3.11Å; L83-F88 HydrophobicContact CB-CB 4.17Å; L83-F88 HydrophobicContact CD2-CB 3.92Å; L83-F88 HydrophobicContact CD2-CD2 3.95Å; L83-F88 HydrophobicContact CD2-CG 4.34Å; L83-F88 PolarHBondContact O-N 2.81Å; L83-F133 HydrophobicContact CD1-CD1 4.4Å; L83-F133 HydrophobicContact CD1-CE1 4.16Å; L83-Y135 HydrophobicContact CB-CD1 4.46Å; L83-Y135 HydrophobicContact CB-CE1 3.7Å; L83-Y135 HydrophobicContact CD1-CD1 4.08Å; L83-Y135 HydrophobicContact CD1-CE1 3.98Å; L83-I164 HydrophobicContact CD2-CD1 3.4Å
84S90.5Very high91.1Very high54 Ų5445 Ų4538%0.37824%0.235SC..Hα-helixtrans-69.1-42.6-176.572.10000112.6V80 K81 N86 A87 Y135V80-S84 WeakPolarHBondContact O-CB 3.34Å; V80-S84 PolarHBondContact O-N 3.43Å; V80-S84 PolarHBondContact O-OG 3.34Å; K81-S84 PolarHBondContact O-N 3.38Å; K81-S84 PolarHBondContact O-OG 3.05Å; S84-N86 PolarHBondContact O-N 2.9Å; S84-A87 PolarHBondContact O-N 3.07Å; S84-A87 VanDerWaalsContact O-N 3.11Å; S84-Y135 WeakPolarHBondContact CA-OH 3.41Å
85E89Confident91.4Very high127 Ų12739.6 Ų39.659%0.59321%0.207SC*.Hα-helixtrans-62.2-31176.6-73.6173.2175.300111.8K81K81-E85 VanDerWaalsContact CE-OE1 3.27Å; K81-E85 WeakPolarHBondContact CE-OE1 3.26Å; K81-E85 HydrophobicContact CG-CG 4.48Å; K81-E85 WeakPolarHBondContact CG-OE1 3.16Å; K81-E85 IonicContact NZ-OE1 2.65Å; K81-E85 WeakPolarHBondContact O-CB 3.41Å; K81-E85 WeakPolarHBondContact O-CG 3.43Å; K81-E85 PolarHBondContact O-N 2.86Å
86N89.2Confident91.5Very high54 Ų5438.6 Ų38.629%0.28920%0.202SC..THydrogen-bonded Turntrans-100.213.7178.6-65.6-76000113.5F26 L82 L83 S84 F88F26-N86 WeakPolarHBondContact CE1-OD1 3.44Å; L82-N86 PolarHBondContact O-N 3.28Å; L82-N86 PolarHBondContact O-ND2 3.24Å; L83-N86 CarbonylContact O-C 3.57Å; L83-N86 PolarHBondContact O-N 2.91Å; S84-N86 PolarHBondContact O-N 2.9Å; N86-F88 HydrophobicContact CB-CD2 3.61Å; N86-F88 HydrophobicContact CB-CE2 3.28Å; N86-F88 HydrophobicContact CB-CG 4.48Å; N86-F88 HydrophobicContact CB-CZ 3.93Å; N86-F88 PolarHBondContact O-N 3.15Å; N86-F88 VanDerWaalsContact O-N 3.14Å
87A88.4Confident91.6Very high72 Ų7240.1 Ų40.160%0.59521%0.211SC*.THydrogen-bonded Turntrans5626.4177.900000115.5L83 S84 K89L83-A87 PolarHBondContact O-N 3.41Å; L83-A87 VanDerWaalsContact O-N 3.11Å; S84-A87 PolarHBondContact O-N 3.07Å; S84-A87 VanDerWaalsContact O-N 3.11Å; A87-K89 PolarHBondContact O-N 3.22Å
88F89.5Confident91.6Very high45 Ų4537.7 Ų37.720%0.19720%0.196CC..  trans-79.6117.8173.3-60-51.3000110.3F26 P37 M39 L83 N86 Y135F26-F88 HydrophobicContact CD2-CE2 4.37Å; F26-F88 AromaticContact CE2-CE2 3.98Å; F26-F88 HydrophobicContact CE2-CE2 3.98Å; F26-F88 AromaticContact CE2-CZ 3.94Å; F26-F88 HydrophobicContact CE2-CZ 3.94Å; F26-F88 HydrophobicContact CZ-CE2 4.4Å; F26-F88 HydrophobicContact CZ-CZ 4.27Å; P37-F88 HydrophobicContact CB-CD2 4.5Å; P37-F88 HydrophobicContact CB-CE1 4.14Å; P37-F88 HydrophobicContact CB-CE2 4.02Å; P37-F88 HydrophobicContact CB-CZ 3.86Å; P37-F88 HydrophobicContact CG-CE1 4.08Å; P37-F88 HydrophobicContact CG-CE2 3.64Å; P37-F88 HydrophobicContact CG-CZ 3.38Å; M39-F88 HydrophobicContact CE-CB 4.41Å; M39-F88 HydrophobicContact CE-CD1 4.17Å; M39-F88 HydrophobicContact CE-CG 4.23Å; M39-F88 HydrophobicContact CG-CD1 4.29Å; M39-F88 HydrophobicContact CG-CE1 4.39Å; L83-F88 HydrophobicContact CB-CB 4.17Å; L83-F88 HydrophobicContact CD2-CB 3.92Å; L83-F88 HydrophobicContact CD2-CD2 3.95Å; L83-F88 HydrophobicContact CD2-CG 4.34Å; L83-F88 PolarHBondContact O-N 2.81Å; N86-F88 HydrophobicContact CB-CD2 3.61Å; N86-F88 HydrophobicContact CB-CE2 3.28Å; N86-F88 HydrophobicContact CB-CG 4.48Å; N86-F88 HydrophobicContact CB-CZ 3.93Å; N86-F88 PolarHBondContact O-N 3.15Å; N86-F88 VanDerWaalsContact O-N 3.14Å; F88-Y135 WeakPolarHBondContact O-CE1 3.44Å; F88-Y135 PolarHBondContact O-OH 2.85Å
89K87.4Confident91.5Very high169 Ų16941.9 Ų41.974%0.73523%0.226SC*.  trans-125-3.3-176.1-60.8-178.9-176-179.70114.2A87A87-K89 PolarHBondContact O-N 3.22Å
90E90.3Very high91.2Very high74 Ų7444.9 Ų44.935%0.34624%0.242SC..SBendtrans-75.5146.7-179.3-59.2-168.5138.800110.8M39 K43 I92 S162M39-E90 HydrophobicContact SD-CB 4.49Å; K43-E90 WeakPolarHBondContact CE-OE1 3.26Å; K43-E90 WeakPolarHBondContact CE-OE2 3.36Å; K43-E90 VanDerWaalsContact NZ-CD 3.33Å; K43-E90 IonicContact NZ-OE1 2.71Å; K43-E90 PolarHBondContact NZ-OE1 3.26Å; K43-E90 IonicContact NZ-OE2 3.23Å; K43-E90 PolarHBondContact NZ-OE2 3.4Å; E90-I92 PolarHBondContact O-N 3.3Å; E90-S162 WeakPolarHBondContact OE2-CB 3.38Å; E90-S162 PolarHBondContact OE2-OG 3.1Å
91T91.9Very high90.8Very high38 Ų3848.2 Ų48.223%0.23327%0.269CS..  trans-66.6126.5168.5-49.50000109.6F133 R161T91-F133 CarbonylContact C-O 3.11Å; T91-F133 WeakPolarHBondContact CA-O 3.39Å; T91-F133 WeakPolarHBondContact CG2-O 3.42Å; T91-R161 VanDerWaalsContact CB-NH1 3.28Å
92I94.7Very high90.5Very high2 Ų253.5 Ų53.51%0.0129%0.292CS..EExtended strand (participates in β ladder)trans-108.5159.3-176.964.1169.3000112.8M39 F79 E90 G132 F133 S162 I164M39-I92 HydrophobicContact CE-CG2 3.83Å; M39-I92 HydrophobicContact SD-CG2 4.46Å; F79-I92 HydrophobicContact CE1-CD1 3.58Å; F79-I92 HydrophobicContact CZ-CD1 3.4Å; F79-I92 VanDerWaalsContact CZ-CD1 3.4Å; E90-I92 PolarHBondContact O-N 3.3Å; I92-G132 CarbonylContact O-C 3.53Å; I92-G132 VanDerWaalsContact O-CA 3.27Å; I92-G132 WeakPolarHBondContact O-CA 3.16Å; I92-F133 HydrophobicContact CD1-CD1 4.39Å; I92-F133 HydrophobicContact CG1-CB 3.88Å; I92-F133 HydrophobicContact CG1-CD1 4.34Å; I92-F133 PolarHBondContact N-O 2.88Å; I92-F133 PolarHBondContact O-N 2.81Å; I92-S162 CarbonylContact C-O 3.48Å; I92-S162 WeakPolarHBondContact CA-O 3.13Å; I92-I164 HydrophobicContact CD1-CB 4.41Å; I92-I164 HydrophobicContact CD1-CD1 3.94Å; I92-I164 HydrophobicContact CD1-CG1 3.89Å; I92-I164 HydrophobicContact CG2-CD1 4.46Å; I92-I164 HydrophobicContact CG2-CG1 4.21Å
93W96Very high90.3Very high0 Ų057.6 Ų57.60%031%0.311CS..EExtended strand (participates in β ladder)trans-70.7130.3166.5-70.7129.4000112.2L44 F46 L67 C130 K155 P156 I159 R161 S162 F163L44-W93 PolarHBondContact O-NE1 3.17Å; F46-W93 HydrophobicContact CB-CD2 4.2Å; F46-W93 HydrophobicContact CB-CE3 4.49Å; F46-W93 HydrophobicContact CB-CH2 4.44Å; F46-W93 HydrophobicContact CB-CZ2 4.08Å; F46-W93 HydrophobicContact CD2-CB 4.28Å; F46-W93 AromaticContact CD2-CD2 3.88Å; F46-W93 HydrophobicContact CD2-CD2 3.88Å; F46-W93 AromaticContact CD2-CE3 3.86Å; F46-W93 HydrophobicContact CD2-CE3 3.86Å; F46-W93 HydrophobicContact CD2-CG 4.08Å; L67-W93 HydrophobicContact CD1-CB 4.27Å; L67-W93 HydrophobicContact CD2-CB 4.37Å; W93-C130 HydrophobicContact CE3-CB 4.19Å; W93-C130 HydrophobicContact CH2-CB 4.03Å; W93-C130 HydrophobicContact CZ3-CB 3.54Å; W93-K155 HydrophobicContact CH2-CB 4.03Å; W93-K155 HydrophobicContact CZ3-CB 4.04Å; W93-P156 WeakPolarHBondContact CH2-O 3.06Å; W93-I159 HydrophobicContact CH2-CD1 3.85Å; W93-I159 HydrophobicContact CH2-CG1 3.6Å; W93-I159 HydrophobicContact CZ2-CD1 4.17Å; W93-I159 HydrophobicContact CZ2-CG1 3.47Å; W93-I159 VanDerWaalsContact CZ2-CG1 3.47Å; W93-I159 VanDerWaalsContact CZ2-O 3.31Å; W93-I159 WeakPolarHBondContact CZ2-O 3.36Å; W93-R161 HydrophobicContact CD2-CB 4.17Å; W93-R161 HydrophobicContact CG-CB 4.24Å; W93-R161 HydrophobicContact CZ2-CB 4.24Å; W93-R161 HydrophobicContact CZ2-CG 4.1Å; W93-S162 PolarHBondContact N-O 2.86Å; W93-F163 HydrophobicContact CB-CB 4.02Å
94I93.5Very high90.2Very high0 Ų060.6 Ų60.60%033%0.331CS..EExtended strand (participates in β ladder)trans-92.5144.3162.9-66.4-166.1000108.6F46 V68 L70 A96 W107 F116 I131 F133 I152F46-I94 VanDerWaalsContact CE2-O 3.3Å; F46-I94 WeakPolarHBondContact CE2-O 3.32Å; V68-I94 WeakPolarHBondContact O-CG2 3.29Å; L70-I94 HydrophobicContact CD1-CD1 4.09Å; I94-A96 HydrophobicContact CG2-CB 4.28Å; I94-A96 PolarHBondContact O-N 3.11Å; I94-W107 HydrophobicContact CG2-CE3 4.36Å; I94-W107 HydrophobicContact CG2-CH2 3.37Å; I94-W107 HydrophobicContact CG2-CZ3 3.18Å; I94-F116 HydrophobicContact CD1-CE1 4.44Å; I94-I131 HydrophobicContact CB-CB 4.32Å; I94-I131 HydrophobicContact CB-CG2 4.02Å; I94-I131 HydrophobicContact CD1-CG2 3.97Å; I94-I131 HydrophobicContact CG1-CG2 4.21Å; I94-I131 PolarHBondContact N-O 2.91Å; I94-F133 HydrophobicContact CD1-CB 3.7Å; I94-F133 HydrophobicContact CD1-CD2 4.02Å; I94-F133 HydrophobicContact CD1-CG 4.22Å; I94-F133 HydrophobicContact CG1-CB 3.59Å; I94-F133 HydrophobicContact CG1-CG 4.49Å; I94-I152 HydrophobicContact CD1-CD1 4.43Å
95G94.2Very high90.3Very high3 Ų358.2 Ų58.23%0.03131%0.314CS..EExtended strand (participates in β ladder)trans-69.937.2179.800000117L67 V68 Y108L67-G95 VanDerWaalsContact CB-CA 3.43Å; V68-G95 PolarHBondContact O-N 2.95Å; G95-Y108 PolarHBondContact O-N 3.48Å
96A92.6Very high90.4Very high0 Ų055.5 Ų55.50%030%0.302CS..EExtended strand (participates in β ladder)trans-127.8137.4177.700000112I94 I106 W107 A114 I131I94-A96 HydrophobicContact CG2-CB 4.28Å; I94-A96 PolarHBondContact O-N 3.11Å; A96-I106 VanDerWaalsContact CA-O 3.23Å; A96-I106 WeakPolarHBondContact CA-O 2.95Å; A96-W107 HydrophobicContact CB-CD2 4.14Å; A96-W107 HydrophobicContact CB-CE3 3.73Å; A96-W107 HydrophobicContact CB-CH2 4.38Å; A96-W107 HydrophobicContact CB-CZ3 3.87Å; A96-A114 HydrophobicContact CB-CB 3.96Å; A96-I131 HydrophobicContact CB-CD1 3.74Å
97N93.3Very high90.5Very high32 Ų3253.3 Ų53.317%0.17129%0.29CS..EExtended strand (participates in β ladder)trans-144.3170.9176.575-27.9000111.4F46 F105 I106 Y108 N129F46-N97 HydrophobicContact CE1-CB 3.76Å; F46-N97 HydrophobicContact CZ-CB 3.92Å; N97-F105 CarbonylContact O-C 3.52Å; N97-F105 WeakPolarHBondContact O-CA 3.42Å; N97-I106 PolarHBondContact N-O 3.22Å; N97-I106 VanDerWaalsContact N-O 3.16Å; N97-I106 WeakPolarHBondContact O-CG1 3.44Å; N97-I106 PolarHBondContact O-N 3.16Å; N97-Y108 HydrophobicContact CB-CE2 4.12Å; N97-Y108 PolarHBondContact ND2-OH 2.93Å; N97-Y108 WeakPolarHBondContact OD1-CE2 3.48Å; N97-N129 CarbonylContact C-O 3.56Å; N97-N129 WeakPolarHBondContact CA-O 3.42Å; N97-N129 VanDerWaalsContact CB-O 3.31Å; N97-N129 WeakPolarHBondContact CB-O 3.46Å
98R92Very high90.2Very high15 Ų1554 Ų546%0.05728%0.278CS..  trans-129.3156.4169.863.7-175.9179.7-179.9-6.7110.2D100 A101 Q103 P104 F105 G124 G128 N129 N154R98-D100 WeakPolarHBondContact CD-O 3.08Å; R98-D100 WeakPolarHBondContact CG-O 3.5Å; R98-A101 PolarHBondContact NH1-O 3.41Å; R98-Q103 WeakPolarHBondContact CD-O 3.03Å; R98-P104 WeakPolarHBondContact CB-O 3.31Å; R98-F105 HydrophobicContact CB-CD1 4.1Å; R98-F105 HydrophobicContact CB-CE1 4.33Å; R98-F105 HydrophobicContact CB-CG 4.22Å; R98-F105 VanDerWaalsContact CD-CE2 3.47Å; R98-F105 HydrophobicContact CG-CD1 4.07Å; R98-F105 HydrophobicContact CG-CD2 4.47Å; R98-F105 HydrophobicContact CG-CE1 3.79Å; R98-F105 HydrophobicContact CG-CE2 4.23Å; R98-F105 HydrophobicContact CG-CG 4.41Å; R98-F105 HydrophobicContact CG-CZ 3.88Å; R98-G124 PolarHBondContact NH1-O 3.08Å; R98-G124 PolarHBondContact NH2-O 3.21Å; R98-G124 VanDerWaalsContact NH2-O 3.11Å; R98-G128 PolarHBondContact NE-O 2.93Å; R98-G128 PolarHBondContact NH2-O 2.92Å; R98-N129 HydrophobicContact CG-CB 4.02Å; R98-N129 PolarHBondContact N-O 2.8Å; R98-N129 PolarHBondContact NE-OD1 2.89Å; R98-N129 WeakPolarHBondContact O-CB 3.36Å; R98-N154 PolarHBondContact NH2-ND2 2.84Å; R98-N154 VanDerWaalsContact NH2-ND2 3.14Å
99S88.7Confident89.6Confident91 Ų9154.9 Ų54.964%0.63628%0.283SS*.SBendtrans-69.9-43175.753.70000112.1Q103S99-Q103 WeakPolarHBondContact OG-CG 3.48Å
100D86.4Confident89.4Confident63 Ų6351.1 Ų51.134%0.33727%0.271SS..SBendtrans-152.2171.1-177.667.371.7000111.1R98 K102 Q103R98-D100 WeakPolarHBondContact CD-O 3.08Å; R98-D100 WeakPolarHBondContact CG-O 3.5Å; D100-K102 PolarHBondContact O-N 2.04Å; D100-K102 VanDerWaalsContact O-N 3.11Å; D100-K102 WeakPolarHBondContact OD1-CA 3.37Å; D100-K102 VanDerWaalsContact OD1-CB 3.32Å; D100-K102 WeakPolarHBondContact OD1-CB 3.47Å; D100-K102 PolarHBondContact OD1-N 3Å; D100-Q103 PolarHBondContact O-N 3.08Å; D100-Q103 VanDerWaalsContact O-N 3.15Å; D100-Q103 PolarHBondContact OD1-N 2.9Å; D100-Q103 WeakPolarHBondContact OD2-CG 3.42Å
101A84.7Confident89.3Confident71 Ų7149.8 Ų49.859%0.58728%0.278SS*.THydrogen-bonded Turntrans-63.6-17.3-173.300000115.4R98R98-A101 PolarHBondContact NH1-O 3.41Å
102K84.1Confident89.2Confident198 Ų19850.2 Ų50.286%0.86128%0.282SS*.THydrogen-bonded Turntrans-93.6-14.8-179.7-58.7-178.8178.9-179.50112.8D100D100-K102 PolarHBondContact O-N 2.04Å; D100-K102 VanDerWaalsContact O-N 3.11Å; D100-K102 WeakPolarHBondContact OD1-CA 3.37Å; D100-K102 VanDerWaalsContact OD1-CB 3.32Å; D100-K102 WeakPolarHBondContact OD1-CB 3.47Å; D100-K102 PolarHBondContact OD1-N 3Å
103Q88.2Confident88.9Confident98 Ų9853.5 Ų53.546%0.45830%0.303SS..SBendtrans-91.6151.3-179.3-65-61.6-26.200111.6R98 S99 D100R98-Q103 WeakPolarHBondContact CD-O 3.03Å; S99-Q103 WeakPolarHBondContact OG-CG 3.48Å; D100-Q103 PolarHBondContact O-N 3.08Å; D100-Q103 VanDerWaalsContact O-N 3.15Å; D100-Q103 PolarHBondContact OD1-N 2.9Å; D100-Q103 WeakPolarHBondContact OD2-CG 3.42Å
104P89.4Confident88.6Confident67 Ų6753.6 Ų53.644%0.43530%0.303SS..PPolyproline II helixtrans-67.6152.9173.129.5-34000110.8R98 T113R98-P104 WeakPolarHBondContact CB-O 3.31Å; P104-T113 HydrophobicContact CB-CG2 3.95Å
105F91.8Very high88.3Confident3 Ų358.9 Ų58.91%0.01333%0.331CS..PPolyproline II helixtrans-69.6138.9166.5-72.4-92.9000109.7N97 R98 T113 A114 W121 N129 I131 N154N97-F105 CarbonylContact O-C 3.52Å; N97-F105 WeakPolarHBondContact O-CA 3.42Å; R98-F105 HydrophobicContact CB-CD1 4.1Å; R98-F105 HydrophobicContact CB-CE1 4.33Å; R98-F105 HydrophobicContact CB-CG 4.22Å; R98-F105 VanDerWaalsContact CD-CE2 3.47Å; R98-F105 HydrophobicContact CG-CD1 4.07Å; R98-F105 HydrophobicContact CG-CD2 4.47Å; R98-F105 HydrophobicContact CG-CE1 3.79Å; R98-F105 HydrophobicContact CG-CE2 4.23Å; R98-F105 HydrophobicContact CG-CG 4.41Å; R98-F105 HydrophobicContact CG-CZ 3.88Å; F105-T113 CarbonylContact O-C 3.56Å; F105-T113 WeakPolarHBondContact O-CA 3.34Å; F105-A114 HydrophobicContact CB-CB 3.96Å; F105-A114 PolarHBondContact O-N 2.91Å; F105-W121 HydrophobicContact CB-CH2 4.47Å; F105-W121 HydrophobicContact CD2-CH2 4.03Å; F105-W121 AromaticContact CD2-CZ2 3.59Å; F105-W121 HydrophobicContact CD2-CZ2 3.59Å; F105-W121 HydrophobicContact CE2-CZ2 4.02Å; F105-W121 HydrophobicContact CG-CZ2 4.26Å; F105-N129 WeakPolarHBondContact CE1-O 3.38Å; F105-I131 HydrophobicContact CB-CD1 3.85Å; F105-I131 HydrophobicContact CD1-CD1 3.28Å; F105-I131 HydrophobicContact CD1-CG1 3.58Å; F105-I131 HydrophobicContact CD2-CD1 4.29Å; F105-I131 HydrophobicContact CE1-CD1 3.81Å; F105-I131 HydrophobicContact CE1-CG1 3.54Å; F105-I131 HydrophobicContact CG-CD1 3.56Å; F105-I131 HydrophobicContact CG-CG1 4.23Å; F105-I131 HydrophobicContact CZ-CD1 4.49Å; F105-I131 HydrophobicContact CZ-CG1 4.17Å; F105-N154 WeakPolarHBondContact CZ-ND2 3.16Å
106I92.3Very high87.9Confident70 Ų7059 Ų5936%0.35933%0.331SS..EExtended strand (participates in β ladder)trans-125.2145.5179.659.2170000110.6A96 N97 S112A96-I106 VanDerWaalsContact CA-O 3.23Å; A96-I106 WeakPolarHBondContact CA-O 2.95Å; N97-I106 PolarHBondContact N-O 3.22Å; N97-I106 VanDerWaalsContact N-O 3.16Å; N97-I106 WeakPolarHBondContact O-CG1 3.44Å; N97-I106 PolarHBondContact O-N 3.16Å; I106-S112 CarbonylContact C-O 3.55Å; I106-S112 WeakPolarHBondContact CA-O 3.33Å
107W90.3Very high87.4Confident9 Ų964.8 Ų64.83%0.03437%0.371CS..EExtended strand (participates in β ladder)trans-76.9134.3175.1-69.5111.1000111.4K69 I94 A96 M109 D110 G111 S112 A114 F116K69-W107 HydrophobicContact CB-CE3 3.98Å; K69-W107 HydrophobicContact CB-CH2 4.34Å; K69-W107 HydrophobicContact CB-CZ3 3.86Å; K69-W107 HydrophobicContact CD-CD2 4.02Å; K69-W107 HydrophobicContact CD-CE3 4.26Å; K69-W107 HydrophobicContact CD-CG 4.2Å; K69-W107 HydrophobicContact CG-CD2 3.77Å; K69-W107 HydrophobicContact CG-CE3 3.68Å; K69-W107 HydrophobicContact CG-CG 4.46Å; K69-W107 HydrophobicContact CG-CH2 3.91Å; K69-W107 HydrophobicContact CG-CZ2 3.98Å; K69-W107 HydrophobicContact CG-CZ3 3.74Å; I94-W107 HydrophobicContact CG2-CE3 4.36Å; I94-W107 HydrophobicContact CG2-CH2 3.37Å; I94-W107 HydrophobicContact CG2-CZ3 3.18Å; A96-W107 HydrophobicContact CB-CD2 4.14Å; A96-W107 HydrophobicContact CB-CE3 3.73Å; A96-W107 HydrophobicContact CB-CH2 4.38Å; A96-W107 HydrophobicContact CB-CZ3 3.87Å; W107-M109 PolarHBondContact O-N 3.1Å; W107-D110 WeakPolarHBondContact CB-OD1 3.4Å; W107-G111 VanDerWaalsContact O-CA 3.3Å; W107-G111 WeakPolarHBondContact O-CA 3.47Å; W107-G111 PolarHBondContact O-N 2.88Å; W107-S112 PolarHBondContact N-O 2.78Å; W107-A114 HydrophobicContact CD2-CB 4.29Å; W107-A114 HydrophobicContact CZ2-CB 4.09Å; W107-F116 AromaticContact CH2-CE1 3.61Å; W107-F116 HydrophobicContact CH2-CE1 3.61Å; W107-F116 AromaticContact CH2-CZ 3.74Å; W107-F116 HydrophobicContact CH2-CZ 3.74Å; W107-F116 AromaticContact CZ2-CE1 3.47Å; W107-F116 HydrophobicContact CZ2-CE1 3.47Å; W107-F116 VanDerWaalsContact CZ2-CE1 3.47Å; W107-F116 AromaticContact CZ2-CZ 3.66Å; W107-F116 HydrophobicContact CZ2-CZ 3.66Å
108Y82.3Confident87Confident86 Ų8664.8 Ų64.834%0.33737%0.369SS..THydrogen-bonded Turntrans-64.4-24.3176.7-94.6-95.6000114.3F46 G95 N97F46-Y108 HydrophobicContact CE1-CD2 4.3Å; F46-Y108 AromaticContact CE1-CE2 3.35Å; F46-Y108 HydrophobicContact CE1-CE2 3.35Å; F46-Y108 AromaticContact CE1-CZ 3.78Å; F46-Y108 AromaticContact CZ-CD2 3.93Å; F46-Y108 HydrophobicContact CZ-CD2 3.93Å; F46-Y108 AromaticContact CZ-CE2 3.41Å; F46-Y108 HydrophobicContact CZ-CE2 3.41Å; F46-Y108 VanDerWaalsContact CZ-CE2 3.41Å; G95-Y108 PolarHBondContact O-N 3.48Å; N97-Y108 HydrophobicContact CB-CE2 4.12Å; N97-Y108 PolarHBondContact ND2-OH 2.93Å; N97-Y108 WeakPolarHBondContact OD1-CE2 3.48Å
109M78.1Confident86.7Confident63 Ų6365.3 Ų65.331%0.3137%0.374SS..THydrogen-bonded Turntrans-77-41.8-173.2-71.1-146.6-80.500113.4N66 K69 W107 E166N66-M109 HydrophobicContact CB-CG 3.71Å; N66-M109 HydrophobicContact CB-SD 3.93Å; N66-M109 WeakPolarHBondContact ND2-CG 3.28Å; N66-M109 PolarHBondContact ND2-SD 2.84Å; N66-M109 VanDerWaalsContact ND2-SD 3.38Å; K69-M109 HydrophobicContact CB-CE 3.48Å; K69-M109 VanDerWaalsContact CB-CE 3.48Å; K69-M109 HydrophobicContact CD-CE 3.67Å; K69-M109 HydrophobicContact CG-CE 4.17Å; W107-M109 PolarHBondContact O-N 3.1Å; M109-E166 VanDerWaalsContact CE-OE1 3.24Å; M109-E166 WeakPolarHBondContact CE-OE1 3.46Å
110D83.1Confident86.2Confident90 Ų9068.9 Ų68.948%0.48139%0.386SS..THydrogen-bonded Turntrans-133-2.9-171.256.319.9000113.5K69 W107 S112K69-D110 IonicContact NZ-OD1 3.92Å; K69-D110 IonicContact NZ-OD2 2.76Å; K69-D110 PolarHBondContact NZ-OD2 3.24Å; W107-D110 WeakPolarHBondContact CB-OD1 3.4Å; D110-S112 PolarHBondContact O-N 3.03Å; D110-S112 VanDerWaalsContact OD1-CB 3.31Å; D110-S112 WeakPolarHBondContact OD1-CB 3.36Å; D110-S112 PolarHBondContact OD1-N 2.83Å; D110-S112 PolarHBondContact OD1-OG 3.26Å; D110-S112 PolarHBondContact OD2-OG 2.81Å
111G86.8Confident86.1Confident47 Ų4767.6 Ų67.649%0.48538%0.376SS..  trans70.66.8-177.800000114.3W107W107-G111 VanDerWaalsContact O-CA 3.3Å; W107-G111 WeakPolarHBondContact O-CA 3.47Å; W107-G111 PolarHBondContact O-N 2.88Å
112S90.5Very high85.5Confident47 Ų4767 Ų6733%0.32937%0.368SS..  trans-72.4151178.464.30000111.5I106 W107 D110 A114I106-S112 CarbonylContact C-O 3.55Å; I106-S112 WeakPolarHBondContact CA-O 3.33Å; W107-S112 PolarHBondContact N-O 2.78Å; D110-S112 PolarHBondContact O-N 3.03Å; D110-S112 VanDerWaalsContact OD1-CB 3.31Å; D110-S112 WeakPolarHBondContact OD1-CB 3.36Å; D110-S112 PolarHBondContact OD1-N 2.83Å; D110-S112 PolarHBondContact OD1-OG 3.26Å; D110-S112 PolarHBondContact OD2-OG 2.81Å; S112-A114 PolarHBondContact O-N 3.29Å
113T89.6Confident84.9Confident71 Ų7165 Ų6544%0.43636%0.361SS..BIsolated β-bridgetrans-61.2129.5174.9-57.80000110.4P104 F105 L115P104-T113 HydrophobicContact CB-CG2 3.95Å; F105-T113 CarbonylContact O-C 3.56Å; F105-T113 WeakPolarHBondContact O-CA 3.34Å; T113-L115 HydrophobicContact CG2-CD2 4.1Å; T113-L115 HydrophobicContact CG2-CG 4.21Å; T113-L115 PolarHBondContact O-N 2.95Å
114A88.4Confident84Confident1 Ų160.7 Ų60.71%0.00834%0.344CS..  trans-75.2112.1173.700000110.1A96 F105 W107 S112 F116 W121A96-A114 HydrophobicContact CB-CB 3.96Å; F105-A114 HydrophobicContact CB-CB 3.96Å; F105-A114 PolarHBondContact O-N 2.91Å; W107-A114 HydrophobicContact CD2-CB 4.29Å; W107-A114 HydrophobicContact CZ2-CB 4.09Å; S112-A114 PolarHBondContact O-N 3.29Å; A114-F116 HydrophobicContact CB-CE2 3.93Å; A114-F116 HydrophobicContact CB-CZ 3.99Å; A114-W121 WeakPolarHBondContact O-CH2 3.46Å; A114-W121 WeakPolarHBondContact O-CZ3 3.29Å
115L86.6Confident83.3Confident112 Ų11261.8 Ų61.859%0.58636%0.358SS*.  trans-118.9129.4175.2-64175.2000108.4T113T113-L115 HydrophobicContact CG2-CD2 4.1Å; T113-L115 HydrophobicContact CG2-CG 4.21Å; T113-L115 PolarHBondContact O-N 2.95Å
116F86.6Confident82.7Confident5 Ų565.5 Ų65.52%0.02238%0.376CS..  trans-120.857.8-177.8-56.8-71.4000110.3I94 W107 A114 Y118 T119 W121 I131 I152I94-F116 HydrophobicContact CD1-CE1 4.44Å; W107-F116 AromaticContact CH2-CE1 3.61Å; W107-F116 HydrophobicContact CH2-CE1 3.61Å; W107-F116 AromaticContact CH2-CZ 3.74Å; W107-F116 HydrophobicContact CH2-CZ 3.74Å; W107-F116 AromaticContact CZ2-CE1 3.47Å; W107-F116 HydrophobicContact CZ2-CE1 3.47Å; W107-F116 VanDerWaalsContact CZ2-CE1 3.47Å; W107-F116 AromaticContact CZ2-CZ 3.66Å; W107-F116 HydrophobicContact CZ2-CZ 3.66Å; A114-F116 HydrophobicContact CB-CE2 3.93Å; A114-F116 HydrophobicContact CB-CZ 3.99Å; F116-Y118 HydrophobicContact CD1-CE1 4.19Å; F116-Y118 WeakPolarHBondContact CD1-OH 3.32Å; F116-Y118 PolarHBondContact O-N 3.07Å; F116-Y118 VanDerWaalsContact O-N 3.09Å; F116-T119 HydrophobicContact CB-CG2 3.9Å; F116-T119 PolarHBondContact O-N 2.78Å; F116-W121 HydrophobicContact CB-CB 4.32Å; F116-W121 HydrophobicContact CB-CD2 4.48Å; F116-W121 HydrophobicContact CB-CE3 4.17Å; F116-W121 AromaticContact CD2-CD2 3.64Å; F116-W121 HydrophobicContact CD2-CD2 3.64Å; F116-W121 AromaticContact CD2-CE2 3.92Å; F116-W121 AromaticContact CD2-CE3 3.58Å; F116-W121 HydrophobicContact CD2-CE3 3.58Å; F116-W121 HydrophobicContact CD2-CG 4.21Å; F116-W121 HydrophobicContact CD2-CH2 4.01Å; F116-W121 HydrophobicContact CD2-CZ2 4.1Å; F116-W121 AromaticContact CD2-CZ3 3.76Å; F116-W121 HydrophobicContact CD2-CZ3 3.76Å; F116-W121 HydrophobicContact CE2-CD2 4.44Å; F116-W121 HydrophobicContact CE2-CH2 4.19Å; F116-W121 HydrophobicContact CE2-CZ2 4.16Å; F116-W121 HydrophobicContact CE2-CZ3 4.38Å; F116-W121 HydrophobicContact CG-CE3 4.36Å; F116-I131 HydrophobicContact CE2-CD1 3.79Å; F116-I131 HydrophobicContact CZ-CD1 4.14Å; F116-I152 HydrophobicContact CB-CD1 3.72Å; F116-I152 HydrophobicContact CD1-CD1 3.22Å; F116-I152 HydrophobicContact CD2-CD1 3.91Å; F116-I152 HydrophobicContact CD2-CG2 3.93Å; F116-I152 HydrophobicContact CE1-CD1 3.67Å; F116-I152 HydrophobicContact CE2-CD1 4.32Å; F116-I152 HydrophobicContact CE2-CG2 3.94Å; F116-I152 HydrophobicContact CG-CD1 3.34Å; F116-I152 HydrophobicContact CG-CG2 4.4Å; F116-I152 HydrophobicContact CZ-CD1 4.2Å; F116-I152 HydrophobicContact CZ-CG2 4.39Å
117S82.6Confident82.4Confident122 Ų12267.5 Ų67.585%0.85339%0.393SS*.THydrogen-bonded Turntrans-63.2-15.4-17550.70000114.4
118Y84.3Confident82.3Confident32 Ų3267.8 Ų67.813%0.12540%0.399CS..THydrogen-bonded Turntrans-86.4-0.7179.960.4-97.4000114.1L70 E73 A76 F116 K150L70-Y118 WeakPolarHBondContact CB-OH 3.37Å; L70-Y118 PolarHBondContact O-OH 3.39Å; E73-Y118 HydrophobicContact CB-CG 4.18Å; A76-Y118 HydrophobicContact CB-CD2 4.24Å; A76-Y118 HydrophobicContact CB-CE2 3.61Å; F116-Y118 HydrophobicContact CD1-CE1 4.19Å; F116-Y118 WeakPolarHBondContact CD1-OH 3.32Å; F116-Y118 PolarHBondContact O-N 3.07Å; F116-Y118 VanDerWaalsContact O-N 3.09Å; Y118-K150 HydrophobicContact CD2-CD 4.23Å; Y118-K150 HydrophobicContact CE2-CD 4.23Å
119T85Confident82.9Confident26 Ų2666.2 Ų66.216%0.1640%0.397CS..SBendtrans-144.2152.8179.1-175.80000110.8F116 W121 K150 I152F116-T119 HydrophobicContact CB-CG2 3.9Å; F116-T119 PolarHBondContact O-N 2.78Å; T119-W121 HydrophobicContact CG2-CB 4.47Å; T119-W121 PolarHBondContact O-N 3.4Å; T119-K150 PolarHBondContact OG1-O 3.4Å; T119-I152 HydrophobicContact CG2-CB 4.42Å; T119-I152 HydrophobicContact CG2-CD1 3.62Å; T119-I152 HydrophobicContact CG2-CG1 3.97Å
120D78.9Confident83.6Confident166 Ų16663.2 Ų63.289%0.88838%0.382SS*.  trans-66.397.1172.2-68.6-35.5000109.5
121W83.6Confident84.1Confident35 Ų3558.9 Ų58.913%0.13336%0.359CS..  trans-118124.8177.8174.551.9000109.4F105 A114 F116 T119 Q123 I131 I152F105-W121 HydrophobicContact CB-CH2 4.47Å; F105-W121 HydrophobicContact CD2-CH2 4.03Å; F105-W121 AromaticContact CD2-CZ2 3.59Å; F105-W121 HydrophobicContact CD2-CZ2 3.59Å; F105-W121 HydrophobicContact CE2-CZ2 4.02Å; F105-W121 HydrophobicContact CG-CZ2 4.26Å; A114-W121 WeakPolarHBondContact O-CH2 3.46Å; A114-W121 WeakPolarHBondContact O-CZ3 3.29Å; F116-W121 HydrophobicContact CB-CB 4.32Å; F116-W121 HydrophobicContact CB-CD2 4.48Å; F116-W121 HydrophobicContact CB-CE3 4.17Å; F116-W121 AromaticContact CD2-CD2 3.64Å; F116-W121 HydrophobicContact CD2-CD2 3.64Å; F116-W121 AromaticContact CD2-CE2 3.92Å; F116-W121 AromaticContact CD2-CE3 3.58Å; F116-W121 HydrophobicContact CD2-CE3 3.58Å; F116-W121 HydrophobicContact CD2-CG 4.21Å; F116-W121 HydrophobicContact CD2-CH2 4.01Å; F116-W121 HydrophobicContact CD2-CZ2 4.1Å; F116-W121 AromaticContact CD2-CZ3 3.76Å; F116-W121 HydrophobicContact CD2-CZ3 3.76Å; F116-W121 HydrophobicContact CE2-CD2 4.44Å; F116-W121 HydrophobicContact CE2-CH2 4.19Å; F116-W121 HydrophobicContact CE2-CZ2 4.16Å; F116-W121 HydrophobicContact CE2-CZ3 4.38Å; F116-W121 HydrophobicContact CG-CE3 4.36Å; T119-W121 HydrophobicContact CG2-CB 4.47Å; T119-W121 PolarHBondContact O-N 3.4Å; W121-Q123 HydrophobicContact CD2-CG 4.48Å; W121-Q123 HydrophobicContact CE3-CB 4.44Å; W121-Q123 HydrophobicContact CE3-CG 3.92Å; W121-Q123 HydrophobicContact CZ3-CB 4.49Å; W121-Q123 HydrophobicContact CZ3-CG 4.16Å; W121-Q123 PolarHBondContact O-N 3.42Å; W121-I131 HydrophobicContact CZ2-CD1 4.47Å; W121-I152 HydrophobicContact CG-CG2 4.24Å
122S73.2Confident84.3Confident60 Ų6056.7 Ų56.742%0.4234%0.336SS..  trans-71.917.7-176.674.20000114.3G124 A125S122-G124 PolarHBondContact O-N 3.26Å; S122-A125 WeakPolarHBondContact O-CB 3.5Å; S122-A125 PolarHBondContact O-N 3.48Å
123Q71.5Confident84.5Confident154 Ų15454.5 Ų54.572%0.7232%0.321SS*.THydrogen-bonded Turntrans4528.4-177.6-62.1-176.53.400114.3W121W121-Q123 HydrophobicContact CD2-CG 4.48Å; W121-Q123 HydrophobicContact CE3-CB 4.44Å; W121-Q123 HydrophobicContact CE3-CG 3.92Å; W121-Q123 HydrophobicContact CZ3-CB 4.49Å; W121-Q123 HydrophobicContact CZ3-CG 4.16Å; W121-Q123 PolarHBondContact O-N 3.42Å
124G69.9Low84.6Confident8 Ų852.1 Ų52.18%0.08231%0.307CS..THydrogen-bonded Turntrans88.222.817900000118.8R98 S122 Q126 N154R98-G124 PolarHBondContact NH1-O 3.08Å; R98-G124 PolarHBondContact NH2-O 3.21Å; R98-G124 VanDerWaalsContact NH2-O 3.11Å; S122-G124 PolarHBondContact O-N 3.26Å; G124-Q126 PolarHBondContact O-N 3.08Å; G124-N154 WeakPolarHBondContact CA-ND2 3.34Å; G124-N154 PolarHBondContact O-ND2 2.85Å
125A74.1Confident84.9Confident90 Ų9053.7 Ų53.774%0.74431%0.313SS*.  trans-57.8-26.4168.700000114.1S122S122-A125 WeakPolarHBondContact O-CB 3.5Å; S122-A125 PolarHBondContact O-N 3.48Å
126Q79.6Confident85.1Confident81 Ų8151.4 Ų51.438%0.37930%0.304SS..SBendtrans-80.6150.6176.7-71.9-173.1300112.3G124 N154G124-Q126 PolarHBondContact O-N 3.08Å; Q126-N154 HydrophobicContact CB-CB 3.93Å; Q126-N154 WeakPolarHBondContact O-CB 3.37Å; Q126-N154 PolarHBondContact O-ND2 3.42Å
127P84.6Confident85.2Confident112 Ų11255.1 Ų55.173%0.72733%0.327SS*.SBendtrans-64.6144176.927.5-34.5000111.5
128G90.2Very high85.4Confident16 Ų1654 Ų5417%0.16531%0.308CS..  trans122152-177.400000112.6R98 N154 K155R98-G128 PolarHBondContact NE-O 2.93Å; R98-G128 PolarHBondContact NH2-O 2.92Å; G128-N154 PolarHBondContact O-ND2 3.46Å; G128-K155 WeakPolarHBondContact CA-O 3.13Å
129N93Very high85.6Confident52 Ų5256.4 Ų56.428%0.27833%0.328SS..SBendtrans-118.53.4-175.9-71.1-20.1000112.7N97 R98 F105 K155 C157N97-N129 CarbonylContact C-O 3.56Å; N97-N129 WeakPolarHBondContact CA-O 3.42Å; N97-N129 VanDerWaalsContact CB-O 3.31Å; N97-N129 WeakPolarHBondContact CB-O 3.46Å; R98-N129 HydrophobicContact CG-CB 4.02Å; R98-N129 PolarHBondContact N-O 2.8Å; R98-N129 PolarHBondContact NE-OD1 2.89Å; R98-N129 WeakPolarHBondContact O-CB 3.36Å; F105-N129 WeakPolarHBondContact CE1-O 3.38Å; N129-K155 PolarHBondContact N-O 3.2Å; N129-C157 VanDerWaalsContact C-SG 3.56Å
130C93.8Very high85.8Confident0 Ų058.5 Ų58.50%034%0.338CS..EExtended strand (participates in β ladder)trans-126160176.7-69.40000110F46 W93 N154 K155 C157F46-C130 HydrophobicContact CB-CB 4.29Å; F46-C130 WeakPolarHBondContact CD1-SG 3.26Å; F46-C130 HydrophobicContact CD2-CB 4.06Å; F46-C130 HydrophobicContact CG-CB 4.03Å; F46-C130 WeakPolarHBondContact CG-SG 3.37Å; W93-C130 HydrophobicContact CE3-CB 4.19Å; W93-C130 HydrophobicContact CH2-CB 4.03Å; W93-C130 HydrophobicContact CZ3-CB 3.54Å; C130-N154 CarbonylContact O-C 3.55Å; C130-N154 WeakPolarHBondContact O-CA 3.34Å; C130-K155 PolarHBondContact N-O 3.1Å; C130-K155 VanDerWaalsContact N-O 3.14Å; C130-K155 PolarHBondContact O-N 3.45Å; C130-C157 HydrophobicContact CB-CB 4.04Å; C130-C157 WeakPolarHBondContact CB-SG 3.45Å; C130-C157 PolarHBondContact N-SG 2.94Å; C130-C157 WeakPolarHBondContact SG-CB 3.46Å; C130-C157 CovalentContact SG-SG 2.04Å; C130-C157 PolarHBondContact SG-SG 2.7Å
131I92.6Very high86.1Confident0 Ų056.4 Ų56.40%034%0.336CS..EExtended strand (participates in β ladder)trans-113.6127.6-172.7-67.7164.3000111.2I94 A96 F105 F116 W121 I152 D153I94-I131 HydrophobicContact CB-CB 4.32Å; I94-I131 HydrophobicContact CB-CG2 4.02Å; I94-I131 HydrophobicContact CD1-CG2 3.97Å; I94-I131 HydrophobicContact CG1-CG2 4.21Å; I94-I131 PolarHBondContact N-O 2.91Å; A96-I131 HydrophobicContact CB-CD1 3.74Å; F105-I131 HydrophobicContact CB-CD1 3.85Å; F105-I131 HydrophobicContact CD1-CD1 3.28Å; F105-I131 HydrophobicContact CD1-CG1 3.58Å; F105-I131 HydrophobicContact CD2-CD1 4.29Å; F105-I131 HydrophobicContact CE1-CD1 3.81Å; F105-I131 HydrophobicContact CE1-CG1 3.54Å; F105-I131 HydrophobicContact CG-CD1 3.56Å; F105-I131 HydrophobicContact CG-CG1 4.23Å; F105-I131 HydrophobicContact CZ-CD1 4.49Å; F105-I131 HydrophobicContact CZ-CG1 4.17Å; F116-I131 HydrophobicContact CE2-CD1 3.79Å; F116-I131 HydrophobicContact CZ-CD1 4.14Å; W121-I131 HydrophobicContact CZ2-CD1 4.47Å; I131-I152 HydrophobicContact CG2-CG2 3.46Å; I131-I152 VanDerWaalsContact CG2-CG2 3.46Å; I131-D153 WeakPolarHBondContact CA-O 3.36Å
132G92.8Very high86.4Confident1 Ų158.9 Ų58.91%0.0137%0.372CS..EExtended strand (participates in β ladder)trans-99.5140168.700000111.9I92 D153I92-G132 CarbonylContact O-C 3.53Å; I92-G132 VanDerWaalsContact O-CA 3.27Å; I92-G132 WeakPolarHBondContact O-CA 3.16Å; G132-D153 PolarHBondContact N-O 2.9Å; G132-D153 PolarHBondContact O-N 3.17Å
133F94Very high87.3Confident1 Ų159.2 Ų59.20%0.00437%0.372CS..EExtended strand (participates in β ladder)trans-108.5136.3170-173.8-106.3000111.1L70 F79 V80 L83 T91 I92 I94 K150 T151 I152L70-F133 HydrophobicContact CD1-CD1 4.31Å; L70-F133 HydrophobicContact CD1-CD2 3.62Å; L70-F133 HydrophobicContact CD1-CE1 4.25Å; L70-F133 HydrophobicContact CD1-CE2 3.55Å; L70-F133 HydrophobicContact CD1-CG 4Å; L70-F133 HydrophobicContact CD1-CZ 3.88Å; F79-F133 HydrophobicContact CD1-CD1 4.29Å; F79-F133 AromaticContact CD1-CE1 3.83Å; F79-F133 HydrophobicContact CD1-CE1 3.83Å; F79-F133 HydrophobicContact CD1-CZ 4.38Å; F79-F133 AromaticContact CE1-CD1 3.89Å; F79-F133 HydrophobicContact CE1-CD1 3.89Å; F79-F133 AromaticContact CE1-CE1 3.87Å; F79-F133 HydrophobicContact CE1-CE1 3.87Å; V80-F133 HydrophobicContact CG2-CE1 3.78Å; V80-F133 HydrophobicContact CG2-CZ 3.53Å; L83-F133 HydrophobicContact CD1-CD1 4.4Å; L83-F133 HydrophobicContact CD1-CE1 4.16Å; T91-F133 CarbonylContact C-O 3.11Å; T91-F133 WeakPolarHBondContact CA-O 3.39Å; T91-F133 WeakPolarHBondContact CG2-O 3.42Å; I92-F133 HydrophobicContact CD1-CD1 4.39Å; I92-F133 HydrophobicContact CG1-CB 3.88Å; I92-F133 HydrophobicContact CG1-CD1 4.34Å; I92-F133 PolarHBondContact N-O 2.88Å; I92-F133 PolarHBondContact O-N 2.81Å; I94-F133 HydrophobicContact CD1-CB 3.7Å; I94-F133 HydrophobicContact CD1-CD2 4.02Å; I94-F133 HydrophobicContact CD1-CG 4.22Å; I94-F133 HydrophobicContact CG1-CB 3.59Å; I94-F133 HydrophobicContact CG1-CG 4.49Å; F133-K150 HydrophobicContact CE2-CB 4.05Å; F133-K150 HydrophobicContact CE2-CG 4.37Å; F133-K150 HydrophobicContact CZ-CB 4.32Å; F133-K150 HydrophobicContact CZ-CG 4.22Å; F133-T151 WeakPolarHBondContact CA-O 3.41Å; F133-I152 HydrophobicContact CD2-CG1 4.1Å
134S92.6Very high88Confident21 Ų2160 Ų6015%0.14738%0.381CS..EExtended strand (participates in β ladder)trans-144.5162.8165.146.80000110.2T151S134-T151 PolarHBondContact N-O 2.83Å; S134-T151 PolarHBondContact O-N 3.07Å
135Y92.7Very high88.9Confident33 Ų3366.8 Ų66.813%0.12941%0.408CS..EExtended strand (participates in β ladder)trans-127.9150.117071.2-82.6000110.2V80 L83 S84 F88 I148 I149V80-Y135 HydrophobicContact CG1-CD1 3.91Å; V80-Y135 HydrophobicContact CG1-CD2 3.58Å; V80-Y135 HydrophobicContact CG1-CE1 4.37Å; V80-Y135 HydrophobicContact CG1-CE2 4.07Å; V80-Y135 HydrophobicContact CG1-CG 3.5Å; V80-Y135 VanDerWaalsContact CG1-CG 3.5Å; V80-Y135 HydrophobicContact CG2-CD1 4.44Å; V80-Y135 HydrophobicContact CG2-CG 4.3Å; L83-Y135 HydrophobicContact CB-CD1 4.46Å; L83-Y135 HydrophobicContact CB-CE1 3.7Å; L83-Y135 HydrophobicContact CD1-CD1 4.08Å; L83-Y135 HydrophobicContact CD1-CE1 3.98Å; S84-Y135 WeakPolarHBondContact CA-OH 3.41Å; F88-Y135 WeakPolarHBondContact O-CE1 3.44Å; F88-Y135 PolarHBondContact O-OH 2.85Å; Y135-I148 HydrophobicContact CD2-CG2 4.36Å; Y135-I149 CarbonylContact C-O 3.59Å; Y135-I149 WeakPolarHBondContact CA-O 3.23Å
136T90.9Very high89.5Confident65 Ų6570.5 Ų70.540%0.39940%0.403SS..EExtended strand (participates in β ladder)trans-132.8152.1173.858.80000109.3I149T136-I149 PolarHBondContact N-O 2.87Å; T136-I149 PolarHBondContact O-N 3.31Å
137T88.8Confident89.9Confident83 Ų8369.4 Ų69.451%0.50940%0.402SS..EExtended strand (participates in β ladder)trans-102.2133.3173.249.70000109.5T147 I148T137-T147 WeakPolarHBondContact CA-O 3.28Å; T137-I148 HydrophobicContact CG2-CG1 4.12Å
138Q87Confident90.1Very high97 Ų9767.5 Ų67.545%0.45339%0.385SS..EExtended strand (participates in β ladder)trans-127.6143.6175.9-68.4-167.9-5.500110.7W146 T147 I149Q138-W146 CarbonylContact O-C 3.51Å; Q138-W146 WeakPolarHBondContact O-CA 3.03Å; Q138-T147 HydrophobicContact CB-CG2 4.32Å; Q138-T147 PolarHBondContact N-O 3.08Å; Q138-T147 PolarHBondContact O-N 3.16Å; Q138-I149 HydrophobicContact CB-CD1 4.13Å; Q138-I149 HydrophobicContact CG-CD1 3.73Å; Q138-I149 HydrophobicContact CG-CG1 4.44Å
139P89.5Confident90.1Very high84 Ų8469.5 Ų69.555%0.54539%0.391SS..EExtended strand (participates in β ladder)trans-69.8135.4173.629.3-33.1000110.2S141 W146P139-S141 PolarHBondContact O-N 3.23Å; P139-W146 HydrophobicContact CB-CE3 4.46Å; P139-W146 HydrophobicContact CB-CZ3 4.46Å
140I88.1Confident90Very high70 Ų7067.8 Ų67.836%0.35938%0.381SS..  trans-78.7113.2172.5-64.2159.2000107.6G142 T143 K145 T147I140-G142 PolarHBondContact O-N 2.89Å; I140-T143 WeakPolarHBondContact CB-OG1 3Å; I140-T143 HydrophobicContact CG2-CG2 4.2Å; I140-T143 WeakPolarHBondContact CG2-OG1 3.39Å; I140-T143 PolarHBondContact O-N 3.24Å; I140-T143 VanDerWaalsContact O-O 3.14Å; I140-T143 PolarHBondContact O-OG1 2.79Å; I140-T143 VanDerWaalsContact O-OG1 3.05Å; I140-K145 HydrophobicContact CD1-CB 3.86Å; I140-K145 PolarHBondContact N-O 3.33Å; I140-T147 HydrophobicContact CG1-CG2 4.04Å
141S86.7Confident89.8Confident122 Ų12269.6 Ų69.685%0.85339%0.393SS*.THydrogen-bonded Turntrans-51.2126.2-178.3-69.20000111.7P139P139-S141 PolarHBondContact O-N 3.23Å
142G89.4Confident89.8Confident87 Ų8769.8 Ų69.890%0.89739%0.394SS*.THydrogen-bonded Turntrans84.35.9-179.900000115.4I140I140-G142 PolarHBondContact O-N 2.89Å
143T91.9Very high89.6Confident67 Ų6771.7 Ų71.741%0.41140%0.403SS..SBendtrans-135.8158.917573.20000111.3I140 K145I140-T143 WeakPolarHBondContact CB-OG1 3Å; I140-T143 HydrophobicContact CG2-CG2 4.2Å; I140-T143 WeakPolarHBondContact CG2-OG1 3.39Å; I140-T143 PolarHBondContact O-N 3.24Å; I140-T143 VanDerWaalsContact O-O 3.14Å; I140-T143 PolarHBondContact O-OG1 2.79Å; I140-T143 VanDerWaalsContact O-OG1 3.05Å; T143-K145 PolarHBondContact O-N 2.9Å; T143-K145 WeakPolarHBondContact OG1-CB 3.37Å; T143-K145 PolarHBondContact OG1-N 3.35Å
144D86.1Confident89.5Confident170 Ų17071.8 Ų71.891%0.90940%0.404SS*.SBendtrans-78.412.5170-59.4-34.6000112.8
145K88.3Confident89.5Confident150 Ų15072.8 Ų72.865%0.65241%0.406SS*.  trans-97.6150.9-175.5-61.7-176.4179-179.80111.1I140 T143I140-K145 HydrophobicContact CD1-CB 3.86Å; I140-K145 PolarHBondContact N-O 3.33Å; T143-K145 PolarHBondContact O-N 2.9Å; T143-K145 WeakPolarHBondContact OG1-CB 3.37Å; T143-K145 PolarHBondContact OG1-N 3.35Å
146W87.7Confident89.5Confident168 Ų16874.4 Ų74.464%0.63642%0.421SS*.EExtended strand (participates in β ladder)trans-109.9146.2174.7-66.174.4000109.3Q138 P139Q138-W146 CarbonylContact O-C 3.51Å; Q138-W146 WeakPolarHBondContact O-CA 3.03Å; P139-W146 HydrophobicContact CB-CE3 4.46Å; P139-W146 HydrophobicContact CB-CZ3 4.46Å
147T88.2Confident89.7Confident58 Ų5873 Ų7336%0.35641%0.412SS..EExtended strand (participates in β ladder)trans-113.1149.1169.8-169.70000110.2T137 Q138 I140 I149T137-T147 WeakPolarHBondContact CA-O 3.28Å; Q138-T147 HydrophobicContact CB-CG2 4.32Å; Q138-T147 PolarHBondContact N-O 3.08Å; Q138-T147 PolarHBondContact O-N 3.16Å; I140-T147 HydrophobicContact CG1-CG2 4.04Å; T147-I149 HydrophobicContact CG2-CG1 4.27Å
148I87.4Confident90Very high73 Ų7375.6 Ų75.637%0.37442%0.423SS..EExtended strand (participates in β ladder)trans-97.6120.6174.3-67.9173.3000107.1V80 Y135 T137V80-I148 HydrophobicContact CB-CG2 4.4Å; V80-I148 HydrophobicContact CG1-CD1 4.15Å; V80-I148 HydrophobicContact CG1-CG2 3.59Å; Y135-I148 HydrophobicContact CD2-CG2 4.36Å; T137-I148 HydrophobicContact CG2-CG1 4.12Å
149I89.8Confident90.3Very high57 Ų5773.4 Ų73.429%0.29241%0.414SS..EExtended strand (participates in β ladder)trans-99.8116.4174.2-58-174.4000108Y135 T136 Q138 T147Y135-I149 CarbonylContact C-O 3.59Å; Y135-I149 WeakPolarHBondContact CA-O 3.23Å; T136-I149 PolarHBondContact N-O 2.87Å; T136-I149 PolarHBondContact O-N 3.31Å; Q138-I149 HydrophobicContact CB-CD1 4.13Å; Q138-I149 HydrophobicContact CG-CD1 3.73Å; Q138-I149 HydrophobicContact CG-CG1 4.44Å; T147-I149 HydrophobicContact CG2-CG1 4.27Å
150K91.1Very high90.6Very high16 Ų1675 Ų757%0.0742%0.416CS..EExtended strand (participates in β ladder)trans-81.1136.2170.9-60.1157.8-170.81660107.6E73 A76 D77 V80 Y118 T119 F133E73-K150 PolarHBondContact O-NZ 3.17Å; A76-K150 HydrophobicContact CB-CD 3.87Å; D77-K150 WeakPolarHBondContact OD1-CE 3.4Å; D77-K150 IonicContact OD1-NZ 2.72Å; D77-K150 PolarHBondContact OD1-NZ 3.5Å; D77-K150 IonicContact OD2-NZ 2.96Å; D77-K150 PolarHBondContact OD2-NZ 2.59Å; V80-K150 HydrophobicContact CG2-CG 4.17Å; Y118-K150 HydrophobicContact CD2-CD 4.23Å; Y118-K150 HydrophobicContact CE2-CD 4.23Å; T119-K150 PolarHBondContact OG1-O 3.4Å; F133-K150 HydrophobicContact CE2-CB 4.05Å; F133-K150 HydrophobicContact CE2-CG 4.37Å; F133-K150 HydrophobicContact CZ-CB 4.32Å; F133-K150 HydrophobicContact CZ-CG 4.22Å
151T91.1Very high90.9Very high39 Ų3974.1 Ų74.124%0.23941%0.408CS..EExtended strand (participates in β ladder)trans-127.9126.6179.7-51.80000109.2F133 S134F133-T151 WeakPolarHBondContact CA-O 3.41Å; S134-T151 PolarHBondContact N-O 2.83Å; S134-T151 PolarHBondContact O-N 3.07Å
152I91.3Very high91.3Very high4 Ų468.3 Ų68.32%0.02137%0.368CS..EExtended strand (participates in β ladder)trans-118.5113.1177.5-63.7-174000107.7I94 F116 T119 W121 I131 F133I94-I152 HydrophobicContact CD1-CD1 4.43Å; F116-I152 HydrophobicContact CB-CD1 3.72Å; F116-I152 HydrophobicContact CD1-CD1 3.22Å; F116-I152 HydrophobicContact CD2-CD1 3.91Å; F116-I152 HydrophobicContact CD2-CG2 3.93Å; F116-I152 HydrophobicContact CE1-CD1 3.67Å; F116-I152 HydrophobicContact CE2-CD1 4.32Å; F116-I152 HydrophobicContact CE2-CG2 3.94Å; F116-I152 HydrophobicContact CG-CD1 3.34Å; F116-I152 HydrophobicContact CG-CG2 4.4Å; F116-I152 HydrophobicContact CZ-CD1 4.2Å; F116-I152 HydrophobicContact CZ-CG2 4.39Å; T119-I152 HydrophobicContact CG2-CB 4.42Å; T119-I152 HydrophobicContact CG2-CD1 3.62Å; T119-I152 HydrophobicContact CG2-CG1 3.97Å; W121-I152 HydrophobicContact CG-CG2 4.24Å; I131-I152 HydrophobicContact CG2-CG2 3.46Å; I131-I152 VanDerWaalsContact CG2-CG2 3.46Å; F133-I152 HydrophobicContact CD2-CG1 4.1Å
153D90.2Very high91.6Very high40 Ų4064.4 Ų64.421%0.21433%0.326CS..EExtended strand (participates in β ladder)trans-123.3145.2-174.8-79-17.4000111.9I131 G132 K155I131-D153 WeakPolarHBondContact CA-O 3.36Å; G132-D153 PolarHBondContact N-O 2.9Å; G132-D153 PolarHBondContact O-N 3.17Å; D153-K155 HydrophobicContact CB-CD 4.44Å; D153-K155 VanDerWaalsContact CB-CE 3.47Å; D153-K155 VanDerWaalsContact CB-NZ 3.35Å; D153-K155 IonicContact OD2-NZ 3.86Å; D153-K155 PolarHBondContact OD2-NZ 3.03Å
154N91Very high91.7Very high4 Ų461.2 Ų61.22%0.02131%0.306CS..EExtended strand (participates in β ladder)trans-72.2136.6166.6-68.821.1000110.4R98 F105 G124 Q126 G128 C130R98-N154 PolarHBondContact NH2-ND2 2.84Å; R98-N154 VanDerWaalsContact NH2-ND2 3.14Å; F105-N154 WeakPolarHBondContact CZ-ND2 3.16Å; G124-N154 WeakPolarHBondContact CA-ND2 3.34Å; G124-N154 PolarHBondContact O-ND2 2.85Å; Q126-N154 HydrophobicContact CB-CB 3.93Å; Q126-N154 WeakPolarHBondContact O-CB 3.37Å; Q126-N154 PolarHBondContact O-ND2 3.42Å; G128-N154 PolarHBondContact O-ND2 3.46Å; C130-N154 CarbonylContact O-C 3.55Å; C130-N154 WeakPolarHBondContact O-CA 3.34Å
155K91.6Very high92.2Very high41 Ų4153.2 Ų53.218%0.17826%0.264CS..EExtended strand (participates in β ladder)trans-137.4152174.8-55.5-65.6175.3-148.90111.1W93 G128 N129 C130 D153 I159W93-K155 HydrophobicContact CH2-CB 4.03Å; W93-K155 HydrophobicContact CZ3-CB 4.04Å; G128-K155 WeakPolarHBondContact CA-O 3.13Å; N129-K155 PolarHBondContact N-O 3.2Å; C130-K155 PolarHBondContact N-O 3.1Å; C130-K155 VanDerWaalsContact N-O 3.14Å; C130-K155 PolarHBondContact O-N 3.45Å; D153-K155 HydrophobicContact CB-CD 4.44Å; D153-K155 VanDerWaalsContact CB-CE 3.47Å; D153-K155 VanDerWaalsContact CB-NZ 3.35Å; D153-K155 IonicContact OD2-NZ 3.86Å; D153-K155 PolarHBondContact OD2-NZ 3.03Å; K155-I159 HydrophobicContact CB-CD1 3.63Å; K155-I159 HydrophobicContact CG-CD1 4.22Å
156P93.3Very high92.5Very high68 Ų6846.2 Ų46.244%0.44223%0.233SC..  trans-59.8137.2168.9-19.230.7000110.2W93 D158 I159W93-P156 WeakPolarHBondContact CH2-O 3.06Å; P156-D158 VanDerWaalsContact C-N 3.26Å; P156-D158 PolarHBondContact O-N 3.14Å; P156-I159 HydrophobicContact CB-CG2 4.26Å; P156-I159 VanDerWaalsContact O-CG1 3.27Å; P156-I159 WeakPolarHBondContact O-CG1 3.29Å
157C94.4Very high92.7Very high34 Ų3438.3 Ų38.323%0.2320%0.203CC..THydrogen-bonded Turntrans-70.7-19.9-172.2-620000114.4F46 N129 C130 I159F46-C157 HydrophobicContact CB-CB 4.14Å; F46-C157 WeakPolarHBondContact CB-O 3.49Å; F46-C157 PolarHBondContact N-O 3.45Å; N129-C157 VanDerWaalsContact C-SG 3.56Å; C130-C157 HydrophobicContact CB-CB 4.04Å; C130-C157 WeakPolarHBondContact CB-SG 3.45Å; C130-C157 PolarHBondContact N-SG 2.94Å; C130-C157 WeakPolarHBondContact SG-CB 3.46Å; C130-C157 CovalentContact SG-SG 2.04Å; C130-C157 PolarHBondContact SG-SG 2.7Å; C157-I159 VanDerWaalsContact C-N 3.35Å
158D95.1Very high92.9Very high138 Ų13841.9 Ų41.974%0.73821%0.214SC*.THydrogen-bonded Turntrans-84.4-7.4-174.1-54.1-47000113.9P156P156-D158 VanDerWaalsContact C-N 3.26Å; P156-D158 PolarHBondContact O-N 3.14Å
159I94.5Very high93.1Very high52 Ų5238.8 Ų38.827%0.26720%0.198SC..SBendtrans-72.9143.4179.967.7-173.8000110.9W93 K155 P156 C157 R161W93-I159 HydrophobicContact CH2-CD1 3.85Å; W93-I159 HydrophobicContact CH2-CG1 3.6Å; W93-I159 HydrophobicContact CZ2-CD1 4.17Å; W93-I159 HydrophobicContact CZ2-CG1 3.47Å; W93-I159 VanDerWaalsContact CZ2-CG1 3.47Å; W93-I159 VanDerWaalsContact CZ2-O 3.31Å; W93-I159 WeakPolarHBondContact CZ2-O 3.36Å; K155-I159 HydrophobicContact CB-CD1 3.63Å; K155-I159 HydrophobicContact CG-CD1 4.22Å; P156-I159 HydrophobicContact CB-CG2 4.26Å; P156-I159 VanDerWaalsContact O-CG1 3.27Å; P156-I159 WeakPolarHBondContact O-CG1 3.29Å; C157-I159 VanDerWaalsContact C-N 3.35Å; I159-R161 HydrophobicContact CD1-CG 4.16Å; I159-R161 HydrophobicContact CG1-CG 4.07Å; I159-R161 PolarHBondContact O-N 2.94Å
160M94.8Very high93.3Very high117 Ų11737.6 Ų37.658%0.57620%0.195SC*.  trans-74.9114.8174.6-60.4-68.3-91.600109.2K43 P45K43-M160 HydrophobicContact CB-CB 4.08Å; K43-M160 WeakPolarHBondContact O-CE 3.3Å; P45-M160 WeakPolarHBondContact CD-SD 3.39Å
161R94.6Very high93.4Very high52 Ų5239.9 Ų39.920%0.19621%0.207CC..BIsolated β-bridgetrans-130.8160.5171.1-69.6-175.3179.9-70.1-8.1111.6K43 L44 T91 W93 I159K43-R161 WeakPolarHBondContact CA-O 3.46Å; K43-R161 WeakPolarHBondContact CB-O 3.42Å; L44-R161 PolarHBondContact N-O 2.87Å; L44-R161 VanDerWaalsContact N-O 3.07Å; L44-R161 PolarHBondContact O-N 3.33Å; T91-R161 VanDerWaalsContact CB-NH1 3.28Å; W93-R161 HydrophobicContact CD2-CB 4.17Å; W93-R161 HydrophobicContact CG-CB 4.24Å; W93-R161 HydrophobicContact CZ2-CB 4.24Å; W93-R161 HydrophobicContact CZ2-CG 4.1Å; I159-R161 HydrophobicContact CD1-CG 4.16Å; I159-R161 HydrophobicContact CG1-CG 4.07Å; I159-R161 PolarHBondContact O-N 2.94Å
162S95.7Very high93.6Very high0 Ų038.5 Ų38.50%020%0.199CC..EExtended strand (participates in β ladder)trans-69.1156.9169.1-63.70000109.1I38 M39 K43 E90 I92 W93I38-S162 WeakPolarHBondContact O-CA 3.42Å; I38-S162 WeakPolarHBondContact O-CB 3.33Å; M39-S162 WeakPolarHBondContact SD-CB 3.37Å; K43-S162 WeakPolarHBondContact CE-OG 3.48Å; K43-S162 WeakPolarHBondContact CG-OG 3.4Å; E90-S162 WeakPolarHBondContact OE2-CB 3.38Å; E90-S162 PolarHBondContact OE2-OG 3.1Å; I92-S162 CarbonylContact C-O 3.48Å; I92-S162 WeakPolarHBondContact CA-O 3.13Å; W93-S162 PolarHBondContact N-O 2.86Å
163F95.3Very high93.7Very high4 Ų443 Ų432%0.01823%0.226CC..EExtended strand (participates in β ladder)trans-150.5157.9-178.961.4-84.1000109.3I38 L44 A49 A52 L67 W93I38-F163 WeakPolarHBondContact CA-O 3.37Å; I38-F163 HydrophobicContact CB-CD1 4.13Å; I38-F163 HydrophobicContact CB-CD2 4.1Å; I38-F163 HydrophobicContact CB-CE1 3.8Å; I38-F163 HydrophobicContact CB-CE2 3.79Å; I38-F163 HydrophobicContact CB-CG 4.26Å; I38-F163 HydrophobicContact CB-CZ 3.62Å; I38-F163 HydrophobicContact CG1-CD2 4.17Å; I38-F163 HydrophobicContact CG1-CE2 3.65Å; I38-F163 HydrophobicContact CG1-CZ 3.84Å; I38-F163 HydrophobicContact CG2-CD1 4.22Å; I38-F163 HydrophobicContact CG2-CE1 3.48Å; I38-F163 VanDerWaalsContact CG2-CE1 3.48Å; I38-F163 HydrophobicContact CG2-CE2 4.13Å; I38-F163 HydrophobicContact CG2-CZ 3.44Å; I38-F163 VanDerWaalsContact CG2-CZ 3.44Å; I38-F163 PolarHBondContact N-O 3.26Å; I38-F163 PolarHBondContact O-N 3.18Å; L44-F163 HydrophobicContact CB-CD1 4.4Å; L44-F163 HydrophobicContact CB-CE1 3.83Å; L44-F163 HydrophobicContact CD1-CE1 3.77Å; L44-F163 HydrophobicContact CD1-CZ 3.75Å; L44-F163 HydrophobicContact CG-CE1 3.87Å; L44-F163 HydrophobicContact CG-CZ 4.36Å; A49-F163 HydrophobicContact CB-CB 4.06Å; A49-F163 HydrophobicContact CB-CD1 3.6Å; A49-F163 HydrophobicContact CB-CD2 3.94Å; A49-F163 HydrophobicContact CB-CE1 3.93Å; A49-F163 HydrophobicContact CB-CE2 4.23Å; A49-F163 HydrophobicContact CB-CG 3.6Å; A49-F163 HydrophobicContact CB-CZ 4.23Å; A52-F163 HydrophobicContact CB-CE2 4.2Å; A52-F163 HydrophobicContact CB-CZ 4.09Å; L67-F163 HydrophobicContact CD2-CB 3.58Å; L67-F163 HydrophobicContact CD2-CD2 3.77Å; L67-F163 HydrophobicContact CD2-CG 4.05Å; W93-F163 HydrophobicContact CB-CB 4.02Å
164I95.3Very high93.7Very high1 Ų148 Ų481%0.00525%0.253CS..EExtended strand (participates in β ladder)trans-123.2126.3179.1-56.3-163000106.4Y35 K36 P37 M39 V68 F79 L83 I92Y35-I164 HydrophobicContact CD1-CG2 4.03Å; Y35-I164 HydrophobicContact CG-CG2 4.41Å; K36-I164 WeakPolarHBondContact O-CA 3.46Å; P37-I164 HydrophobicContact CB-CD1 4.17Å; P37-I164 HydrophobicContact CB-CG1 4.26Å; M39-I164 HydrophobicContact CE-CD1 3.75Å; M39-I164 HydrophobicContact CE-CG1 3.79Å; V68-I164 HydrophobicContact CG2-CB 3.64Å; V68-I164 HydrophobicContact CG2-CG2 3.67Å; V68-I164 PolarHBondContact N-O 3.23Å; F79-I164 HydrophobicContact CE2-CD1 4.15Å; F79-I164 HydrophobicContact CE2-CG2 4.41Å; F79-I164 HydrophobicContact CZ-CD1 3.83Å; L83-I164 HydrophobicContact CD2-CD1 3.4Å; I92-I164 HydrophobicContact CD1-CB 4.41Å; I92-I164 HydrophobicContact CD1-CD1 3.94Å; I92-I164 HydrophobicContact CD1-CG1 3.89Å; I92-I164 HydrophobicContact CG2-CD1 4.46Å; I92-I164 HydrophobicContact CG2-CG1 4.21Å
165C95Very high93.7Very high2 Ų249 Ų491%0.01426%0.26CS..EExtended strand (participates in β ladder)trans-86.2136170.7-570000108.4W25 Y35 K36 C53 I65 N66W25-C165 HydrophobicContact CH2-CB 4.17Å; W25-C165 HydrophobicContact CZ3-CB 4.44Å; W25-C165 WeakPolarHBondContact CZ3-O 3.42Å; Y35-C165 CarbonylContact C-O 3.47Å; Y35-C165 WeakPolarHBondContact CA-O 3.47Å; K36-C165 HydrophobicContact CB-CB 4.42Å; K36-C165 PolarHBondContact N-O 3.31Å; K36-C165 PolarHBondContact O-N 3.41Å; C53-C165 WeakPolarHBondContact CA-SG 3.32Å; C53-C165 HydrophobicContact CB-CB 3.72Å; C53-C165 WeakPolarHBondContact CB-SG 3.43Å; C53-C165 WeakPolarHBondContact SG-CA 3.41Å; C53-C165 WeakPolarHBondContact SG-CB 3.31Å; C53-C165 CovalentContact SG-SG 2.04Å; C53-C165 PolarHBondContact SG-SG 2.89Å; I65-C165 HydrophobicContact CG2-CB 3.88Å; N66-C165 CarbonylContact O-C 3.57Å; N66-C165 WeakPolarHBondContact O-CA 3.14Å
166E94.7Very high93.5Very high3 Ų348.6 Ų48.61%0.01426%0.262CS..EExtended strand (participates in β ladder)trans-121.7148.3175.169.1171.6-146.200111.7K33 C34 Y35 I65 N66 V68 K69 M109K33-E166 VanDerWaalsContact NZ-CD 3.27Å; K33-E166 IonicContact NZ-OE1 3.42Å; K33-E166 PolarHBondContact NZ-OE1 3.27Å; K33-E166 IonicContact NZ-OE2 3.38Å; K33-E166 PolarHBondContact NZ-OE2 3.22Å; K33-E166 VanDerWaalsContact NZ-OE2 3.11Å; C34-E166 WeakPolarHBondContact O-CA 3.31Å; Y35-E166 HydrophobicContact CD1-CB 3.94Å; Y35-E166 HydrophobicContact CE1-CB 4.04Å; I65-E166 WeakPolarHBondContact CA-O 3.36Å; N66-E166 PolarHBondContact N-O 3.31Å; N66-E166 VanDerWaalsContact N-O 3.08Å; N66-E166 PolarHBondContact O-N 3.38Å; V68-E166 WeakPolarHBondContact CA-OE2 3.25Å; V68-E166 HydrophobicContact CG2-CB 4.23Å; V68-E166 HydrophobicContact CG2-CG 4.44Å; K69-E166 PolarHBondContact N-OE1 3.32Å; K69-E166 PolarHBondContact N-OE2 3.48Å; M109-E166 VanDerWaalsContact CE-OE1 3.24Å; M109-E166 WeakPolarHBondContact CE-OE1 3.46Å
167H92.6Very high93.2Very high2 Ų246 Ų461%0.00925%0.247CC..EExtended strand (participates in β ladder)trans-138.1151.6163.477.676000110.1W25 K33 C34 V63 I65 P246W25-H167 AromaticContact CE3-CD2 3.73Å; W25-H167 AromaticContact CH2-CD2 3.85Å; W25-H167 AromaticContact CZ3-CD2 3.54Å; K33-H167 WeakPolarHBondContact CA-O 3.31Å; C34-H167 VanDerWaalsContact CB-CE1 3.47Å; C34-H167 WeakPolarHBondContact CB-CE1 3.28Å; C34-H167 VanDerWaalsContact CB-NE2 3.26Å; C34-H167 WeakPolarHBondContact CB-NE2 3.49Å; C34-H167 PolarHBondContact N-O 2.04Å; C34-H167 PolarHBondContact O-N 2.95Å; C34-H167 PolarHBondContact SG-CE1 2.95Å; V63-H167 HydrophobicContact CG1-CB 4.47Å; V63-H167 HydrophobicContact CG2-CB 3.95Å; I65-H167 HydrophobicContact CG1-CB 4.01Å; H167-P246 VanDerWaalsContact CE1-CB 3.46Å; H167-P246 WeakPolarHBondContact CE1-CB 3.27Å
168K92Very high92.9Very high133 Ų13347 Ų4758%0.57826%0.264SS*.EExtended strand (participates in β ladder)trans-81.7153.5175.1-65-177.9179.1-177.10110.2K33K33-K168 HydrophobicContact CG-CG 4.28Å
169V92Very high92.7Very high7 Ų742.6 Ų42.64%0.04224%0.238CC..  trans-108.5153.9169.8-55.10000110P19 Y27 G32 C34 L171 P193P19-V169 HydrophobicContact CB-CB 4.14Å; P19-V169 HydrophobicContact CB-CG1 3.89Å; P19-V169 HydrophobicContact CB-CG2 4.36Å; P19-V169 HydrophobicContact CG-CG1 4.33Å; Y27-V169 HydrophobicContact CE2-CG1 4.26Å; Y27-V169 HydrophobicContact CE2-CG2 3.79Å; G32-V169 WeakPolarHBondContact O-CG2 3.46Å; G32-V169 PolarHBondContact O-N 3.43Å; C34-V169 WeakPolarHBondContact SG-CG1 3.47Å; V169-L171 HydrophobicContact CG2-CD2 4.4Å; V169-L171 PolarHBondContact O-N 3.3Å; V169-P193 HydrophobicContact CG2-CG 4.43Å
170P93.2Very high92.6Very high33 Ų3343.3 Ų43.321%0.21424%0.243CC..PPolyproline II helixtrans-55.1126.9169.5-26.937.3000111.2P246 F249 P251P170-P246 VanDerWaalsContact CD-O 3.23Å; P170-P246 WeakPolarHBondContact CD-O 3.35Å; P170-F249 WeakPolarHBondContact CG-O 3.27Å; P170-P251 HydrophobicContact CB-CG 4.04Å
171L94.5Very high92.5Very high64 Ų6442.4 Ų42.434%0.33525%0.248SC..PPolyproline II helixtrans-96156179.1-55.4179.1000110.5V169 I190 A192 P251V169-L171 HydrophobicContact CG2-CD2 4.4Å; V169-L171 PolarHBondContact O-N 3.3Å; L171-I190 HydrophobicContact CD1-CB 4.37Å; L171-A192 HydrophobicContact CD2-CB 3.75Å; L171-P251 WeakPolarHBondContact O-CG 3.26Å
172C94.7Very high92.4Very high10 Ų1044 Ų447%0.06826%0.263CS..PPolyproline II helixtrans-65.4137165.2-69.60000109.7M191 C232 Q252 L253C172-M191 HydrophobicContact CB-CB 3.83Å; C172-M191 PolarHBondContact N-O 3.4Å; C172-C232 HydrophobicContact CB-CB 3.82Å; C172-C232 WeakPolarHBondContact CB-SG 3.41Å; C172-C232 VanDerWaalsContact SG-CA 3.51Å; C172-C232 WeakPolarHBondContact SG-CB 3.39Å; C172-C232 CovalentContact SG-SG 2.04Å; C172-C232 PolarHBondContact SG-SG 3.36Å; C172-Q252 VanDerWaalsContact SG-C 3.6Å; C172-L253 HydrophobicContact CB-CB 4.04Å; C172-L253 HydrophobicContact CB-CD1 3.78Å; C172-L253 HydrophobicContact CB-CD2 4.46Å; C172-L253 HydrophobicContact CB-CG 4.32Å
173T92.6Very high92.2Very high97 Ų9744.5 Ų44.560%0.59527%0.266SS*.  trans-127.9172.4177.759.40000109.6
174N91Very high92.1Very high146 Ų14644.6 Ų44.678%0.78127%0.267SS*.SBendtrans53.559.7175.4-54.7-33.1000114.7
175P91.1Very high92.1Very high24 Ų2447.3 Ų47.316%0.15628%0.281CS..  trans-56.5123.3178.320.9-29.4000112.6F179 M191 Y230 L253P175-F179 HydrophobicContact CB-CB 3.89Å; P175-F179 HydrophobicContact CB-CD1 4.34Å; P175-F179 HydrophobicContact CB-CG 4.07Å; P175-F179 HydrophobicContact CG-CB 3.62Å; P175-F179 HydrophobicContact CG-CD1 3.23Å; P175-F179 HydrophobicContact CG-CD2 4.23Å; P175-F179 HydrophobicContact CG-CE1 3.88Å; P175-F179 HydrophobicContact CG-CG 3.42Å; P175-F179 VanDerWaalsContact CG-CG 3.42Å; P175-M191 HydrophobicContact CB-CE 4.02Å; P175-M191 HydrophobicContact CB-SD 4.41Å; P175-M191 HydrophobicContact CG-CE 3.89Å; P175-Y230 HydrophobicContact CB-CD1 4.43Å; P175-Y230 HydrophobicContact CB-CD2 4.33Å; P175-Y230 HydrophobicContact CB-CE1 3.94Å; P175-Y230 HydrophobicContact CB-CE2 3.76Å; P175-L253 HydrophobicContact CB-CD2 4.02Å
176P88.3Confident92Very high33 Ų3348.2 Ų48.221%0.21429%0.285CS..THydrogen-bonded Turntrans-75.6172.7-177.731.6-36.9000112Y230 Y255P176-Y230 HydrophobicContact CG-CE1 4.16Å; P176-Y230 WeakPolarHBondContact O-CE1 3.49Å; P176-Y230 PolarHBondContact O-OH 3.32Å; P176-Y255 HydrophobicContact CG-CD1 3.65Å; P176-Y255 HydrophobicContact CG-CE1 4.06Å; P176-Y255 HydrophobicContact CG-CG 3.93Å
177G85.1Confident91.8Very high14 Ų1453.4 Ų53.414%0.14431%0.308CS..THydrogen-bonded Turntrans84.416.7175.300000115L260G177-L260 WeakPolarHBondContact O-CB 3.48Å; G177-L260 PolarHBondContact O-N 3.34Å
178G88.1Confident91.7Very high56 Ų5655.9 Ų55.958%0.57732%0.324SS*.THydrogen-bonded Turntrans93.622.217200000115.3N180G178-N180 PolarHBondContact O-N 2.92Å
179F92.2Very high91.5Very high44 Ų4453.7 Ų53.719%0.19333%0.326CS..  trans-62.7129.9175.9178.9-92.1000110.9P175 M184 L186 V199 L260P175-F179 HydrophobicContact CB-CB 3.89Å; P175-F179 HydrophobicContact CB-CD1 4.34Å; P175-F179 HydrophobicContact CB-CG 4.07Å; P175-F179 HydrophobicContact CG-CB 3.62Å; P175-F179 HydrophobicContact CG-CD1 3.23Å; P175-F179 HydrophobicContact CG-CD2 4.23Å; P175-F179 HydrophobicContact CG-CE1 3.88Å; P175-F179 HydrophobicContact CG-CG 3.42Å; P175-F179 VanDerWaalsContact CG-CG 3.42Å; F179-M184 HydrophobicContact CD2-CB 4Å; F179-M184 HydrophobicContact CD2-SD 4.02Å; F179-M184 HydrophobicContact CE2-CB 3.65Å; F179-M184 HydrophobicContact CZ-CB 4.24Å; F179-L186 HydrophobicContact CD2-CD2 4.17Å; F179-L186 HydrophobicContact CE2-CD2 3.54Å; F179-L186 HydrophobicContact CE2-CG 3.83Å; F179-L186 HydrophobicContact CZ-CD1 4.29Å; F179-L186 HydrophobicContact CZ-CD2 4.08Å; F179-L186 HydrophobicContact CZ-CG 3.86Å; F179-V199 HydrophobicContact CD2-CG1 3.99Å; F179-V199 HydrophobicContact CD2-CG2 4.1Å; F179-V199 HydrophobicContact CE2-CG1 4.13Å; F179-V199 HydrophobicContact CE2-CG2 4.44Å; F179-L260 HydrophobicContact CB-CD1 3.7Å; F179-L260 HydrophobicContact CD2-CD1 4.16Å; F179-L260 HydrophobicContact CG-CD1 4.45Å
180N92.8Very high91.5Very high68 Ų6855.3 Ų55.336%0.36433%0.333SS..  trans-120.8109.8177.5-176-12.9000109.9G178 T182 T183 M184G178-N180 PolarHBondContact O-N 2.92Å; N180-T182 VanDerWaalsContact CG-OG1 3.25Å; N180-T182 PolarHBondContact ND2-OG1 2.89Å; N180-T182 PolarHBondContact O-N 3.41Å; N180-T182 WeakPolarHBondContact OD1-CB 3.25Å; N180-T182 PolarHBondContact OD1-N 3.2Å; N180-T182 PolarHBondContact OD1-OG1 2.76Å; N180-T183 PolarHBondContact O-N 3.41Å; N180-T183 VanDerWaalsContact O-N 3.11Å; N180-M184 VanDerWaalsContact O-CB 3.28Å; N180-M184 WeakPolarHBondContact O-CB 3.23Å; N180-M184 PolarHBondContact O-N 2.83Å
181S91.7Very high91.5Very high98 Ų9854.3 Ų54.369%0.68533%0.326SS*.THydrogen-bonded Turntrans-63.3-12.5-178.956.20000114.7
182T91.6Very high91.5Very high84 Ų8451.2 Ų51.252%0.51531%0.31SS..THydrogen-bonded Turntrans-84.2-27.6175.863.40000113.1N180 Y265N180-T182 VanDerWaalsContact CG-OG1 3.25Å; N180-T182 PolarHBondContact ND2-OG1 2.89Å; N180-T182 PolarHBondContact O-N 3.41Å; N180-T182 WeakPolarHBondContact OD1-CB 3.25Å; N180-T182 PolarHBondContact OD1-N 3.2Å; N180-T182 PolarHBondContact OD1-OG1 2.76Å; T182-Y265 PolarHBondContact O-OH 3.19Å
183T92Very high91.5Very high11 Ų1150.9 Ų50.97%0.06731%0.308CS..THydrogen-bonded Turntrans-120.7-5.4-176.162.90000113.6N180 A202 T205 C263 Y265N180-T183 PolarHBondContact O-N 3.41Å; N180-T183 VanDerWaalsContact O-N 3.11Å; T183-A202 WeakPolarHBondContact O-CB 3.44Å; T183-A202 PolarHBondContact O-N 2.84Å; T183-T205 HydrophobicContact CG2-CG2 4.26Å; T183-T205 PolarHBondContact O-OG1 2.89Å; T183-C263 WeakPolarHBondContact CB-O 3.49Å; T183-C263 WeakPolarHBondContact CG2-O 2.98Å; T183-C263 WeakPolarHBondContact O-CB 3.29Å; T183-C263 PolarHBondContact OG1-O 3.36Å; T183-Y265 HydrophobicContact CG2-CD2 4.47Å; T183-Y265 HydrophobicContact CG2-CE2 3.9Å
184M94.1Very high91.5Very high6 Ų648.9 Ų48.93%0.0331%0.307CS..EExtended strand (participates in β ladder)trans-129.2148.9-178.1-57177.8-179.800111.1F179 N180 V199 Q200 L260 S261 C263F179-M184 HydrophobicContact CD2-CB 4Å; F179-M184 HydrophobicContact CD2-SD 4.02Å; F179-M184 HydrophobicContact CE2-CB 3.65Å; F179-M184 HydrophobicContact CZ-CB 4.24Å; N180-M184 VanDerWaalsContact O-CB 3.28Å; N180-M184 WeakPolarHBondContact O-CB 3.23Å; N180-M184 PolarHBondContact O-N 2.83Å; M184-V199 HydrophobicContact CB-CG1 3.98Å; M184-V199 HydrophobicContact CG-CG1 4.21Å; M184-V199 HydrophobicContact SD-CG1 3.83Å; M184-Q200 CarbonylContact C-O 3.42Å; M184-Q200 WeakPolarHBondContact CA-O 3.25Å; M184-L260 HydrophobicContact CE-CB 4.32Å; M184-L260 HydrophobicContact SD-CD1 3.92Å; M184-S261 WeakPolarHBondContact CE-O 3.19Å; M184-C263 HydrophobicContact CE-CB 4.42Å; M184-C263 HydrophobicContact CG-CB 4.26Å
185I94.1Very high91.6Very high58 Ų5842.1 Ų42.130%0.29727%0.271SS..EExtended strand (participates in β ladder)trans-124.1157.3173.560.4169000109.9Q200 A202I185-Q200 HydrophobicContact CG1-CB 4.09Å; I185-Q200 PolarHBondContact N-O 3.45Å; I185-Q200 PolarHBondContact O-N 2.93Å; I185-A202 HydrophobicContact CG2-CB 3.94Å
186L93.2Very high91.7Very high22 Ų2245.8 Ų45.812%0.11529%0.288CS..EExtended strand (participates in β ladder)trans-101.6142.1172.4-60172.5000109.1F179 P188 S189 M191 V197 Q198 V199 Y230F179-L186 HydrophobicContact CD2-CD2 4.17Å; F179-L186 HydrophobicContact CE2-CD2 3.54Å; F179-L186 HydrophobicContact CE2-CG 3.83Å; F179-L186 HydrophobicContact CZ-CD1 4.29Å; F179-L186 HydrophobicContact CZ-CD2 4.08Å; F179-L186 HydrophobicContact CZ-CG 3.86Å; L186-P188 VanDerWaalsContact C-C 3.48Å; L186-P188 CarbonylContact C-O 3.48Å; L186-P188 WeakPolarHBondContact CB-O 3.34Å; L186-P188 CarbonylContact O-C 3.53Å; L186-P188 VanDerWaalsContact O-C 3.25Å; L186-S189 VanDerWaalsContact O-CA 3.28Å; L186-S189 WeakPolarHBondContact O-CA 3.43Å; L186-S189 PolarHBondContact O-N 3.25Å; L186-M191 HydrophobicContact CD1-CE 3.89Å; L186-M191 HydrophobicContact CD1-CG 3.6Å; L186-M191 HydrophobicContact CD1-SD 3.74Å; L186-V197 HydrophobicContact CB-CB 4.44Å; L186-V197 HydrophobicContact CD2-CG2 3.98Å; L186-Q198 CarbonylContact C-O 3.59Å; L186-Q198 WeakPolarHBondContact CA-O 3.48Å; L186-V199 HydrophobicContact CD2-CG2 3.86Å; L186-Y230 HydrophobicContact CD2-CD2 4.25Å; L186-Y230 HydrophobicContact CD2-CE2 4.42Å
187K90.9Very high92Very high112 Ų11244.3 Ų44.349%0.48728%0.278SS..EExtended strand (participates in β ladder)trans-123.1113.9167.1-72.3-163.4-177.4161.30109.9V197 Q198 Q200K187-V197 WeakPolarHBondContact O-CA 3.29Å; K187-Q198 PolarHBondContact N-O 3.24Å; K187-Q198 PolarHBondContact O-N 3.24Å; K187-Q200 VanDerWaalsContact CD-OE1 3.26Å
188P89.7Confident92.4Very high53 Ų5348.3 Ų48.334%0.34429%0.293SS..SBendcis-61.8164.2-926.5-34.8000113.2L186 I190 V197L186-P188 VanDerWaalsContact C-C 3.48Å; L186-P188 CarbonylContact C-O 3.48Å; L186-P188 WeakPolarHBondContact CB-O 3.34Å; L186-P188 CarbonylContact O-C 3.53Å; L186-P188 VanDerWaalsContact O-C 3.25Å; P188-I190 PolarHBondContact O-N 3.49Å; P188-V197 HydrophobicContact CG-CG1 3.94Å
189S89Confident92.7Very high88 Ų8846.6 Ų46.662%0.61527%0.271SS*.SBendtrans-67.8-15.8-171.4550000114.8L186L186-S189 VanDerWaalsContact O-CA 3.28Å; L186-S189 WeakPolarHBondContact O-CA 3.43Å; L186-S189 PolarHBondContact O-N 3.25Å
190I91Very high92.7Very high40 Ų4047.8 Ų47.821%0.20528%0.278CS..SBendtrans-118.3147.1-17964.4168.7000110.7E30 T31 G32 L171 P188 A192 V197E30-I190 WeakPolarHBondContact O-CD1 3.48Å; T31-I190 VanDerWaalsContact O-CD1 3.24Å; T31-I190 WeakPolarHBondContact O-CD1 3.29Å; G32-I190 VanDerWaalsContact N-CD1 3.29Å; L171-I190 HydrophobicContact CD1-CB 4.37Å; P188-I190 PolarHBondContact O-N 3.49Å; I190-A192 HydrophobicContact CD1-CB 4.22Å; I190-V197 VanDerWaalsContact O-CG1 3.31Å; I190-V197 WeakPolarHBondContact O-CG1 3.38Å
191M93.8Very high92.6Very high12 Ų1246.2 Ų46.26%0.05927%0.272CS..  trans-103.576174.2-62.9-171.2-72.100109.9C172 P175 L186 V197 Y230 C232 L253C172-M191 HydrophobicContact CB-CB 3.83Å; C172-M191 PolarHBondContact N-O 3.4Å; P175-M191 HydrophobicContact CB-CE 4.02Å; P175-M191 HydrophobicContact CB-SD 4.41Å; P175-M191 HydrophobicContact CG-CE 3.89Å; L186-M191 HydrophobicContact CD1-CE 3.89Å; L186-M191 HydrophobicContact CD1-CG 3.6Å; L186-M191 HydrophobicContact CD1-SD 3.74Å; M191-V197 HydrophobicContact CG-CB 4.48Å; M191-V197 HydrophobicContact CG-CG1 4.03Å; M191-V197 HydrophobicContact CG-CG2 3.65Å; M191-V197 HydrophobicContact SD-CG2 3.89Å; M191-Y230 HydrophobicContact SD-CD2 4.4Å; M191-Y230 HydrophobicContact SD-CG 4.42Å; M191-C232 HydrophobicContact CB-CB 4.27Å; M191-C232 PolarHBondContact O-SG 3Å; M191-L253 HydrophobicContact CE-CD2 4.13Å; M191-L253 HydrophobicContact SD-CD1 3.79Å; M191-L253 HydrophobicContact SD-CD2 4.09Å
192A94.1Very high92.6Very high0 Ų042.3 Ų42.30%025%0.245CC..  trans-84.4149.7178.200000111.3Y27 N29 L171 I190 G194 S195 C232Y27-A192 WeakPolarHBondContact OH-CB 3.24Å; N29-A192 VanDerWaalsContact O-CB 3.3Å; N29-A192 WeakPolarHBondContact O-CB 3.45Å; L171-A192 HydrophobicContact CD2-CB 3.75Å; I190-A192 HydrophobicContact CD1-CB 4.22Å; A192-G194 PolarHBondContact O-N 2.95Å; A192-S195 PolarHBondContact N-OG 2.79Å; A192-S195 WeakPolarHBondContact O-CB 3.22Å; A192-S195 PolarHBondContact O-N 3.09Å; A192-S195 PolarHBondContact O-OG 2.05Å; A192-C232 VanDerWaalsContact O-CB 3.32Å; A192-C232 WeakPolarHBondContact O-CB 3.27Å
193P94.7Very high92.4Very high3 Ų342.9 Ų42.92%0.01925%0.25CS..THydrogen-bonded Turntrans-47.8136174.4-29.735.3000113.1Y27 V169 S195 C232 F249 P251Y27-P193 WeakPolarHBondContact CE1-O 3.31Å; Y27-P193 VanDerWaalsContact OH-CD 3.31Å; Y27-P193 WeakPolarHBondContact OH-CD 3.42Å; Y27-P193 PolarHBondContact OH-O 3.24Å; V169-P193 HydrophobicContact CG2-CG 4.43Å; P193-S195 VanDerWaalsContact C-N 3.25Å; P193-S195 PolarHBondContact O-N 3.27Å; P193-C232 CarbonylContact C-O 3.55Å; P193-F249 HydrophobicContact CB-CE1 3.62Å; P193-F249 HydrophobicContact CB-CZ 4.03Å; P193-F249 HydrophobicContact CG-CD1 3.99Å; P193-F249 HydrophobicContact CG-CE1 3.36Å; P193-F249 HydrophobicContact CG-CZ 4.26Å; P193-P251 HydrophobicContact CG-CB 4.39Å
194G92.1Very high92.3Very high55 Ų5542.6 Ų42.657%0.56725%0.249SC*.THydrogen-bonded Turntrans75.74-175.300000115.2N29 A192 C232N29-G194 PolarHBondContact ND2-O 2.89Å; A192-G194 PolarHBondContact O-N 2.95Å; G194-C232 WeakPolarHBondContact CA-O 3.31Å; G194-C232 PolarHBondContact N-O 3.01Å
195S93.6Very high92.2Very high4 Ų442.8 Ų42.83%0.02825%0.251CS..  trans-92.8150.2172.570.50000112.2A192 P193 K231 C232A192-S195 PolarHBondContact N-OG 2.79Å; A192-S195 WeakPolarHBondContact O-CB 3.22Å; A192-S195 PolarHBondContact O-N 3.09Å; A192-S195 PolarHBondContact O-OG 2.05Å; P193-S195 VanDerWaalsContact C-N 3.25Å; P193-S195 PolarHBondContact O-N 3.27Å; S195-K231 WeakPolarHBondContact O-CA 3.48Å; S195-C232 PolarHBondContact O-N 3.34Å
196I94.3Very high91.9Very high101 Ų10142 Ų4252%0.51825%0.247SC..EExtended strand (participates in β ladder)trans-114123.6163-61.2174.7000106.6L225 Y230 K231I196-L225 HydrophobicContact CD1-CD2 4.49Å; I196-L225 HydrophobicContact CG2-CD2 4.42Å; I196-Y230 CarbonylContact C-O 3.18Å; I196-Y230 VanDerWaalsContact CA-O 3.29Å; I196-Y230 WeakPolarHBondContact CA-O 3.21Å; I196-K231 HydrophobicContact CG1-CB 4.28Å; I196-K231 HydrophobicContact CG1-CG 4.18Å
197V94.4Very high91.7Very high1 Ų146.4 Ų46.41%0.00627%0.265CS..EExtended strand (participates in β ladder)trans-113.7147178.3-55.20000110.3L186 K187 P188 I190 M191 S229 Y230L186-V197 HydrophobicContact CB-CB 4.44Å; L186-V197 HydrophobicContact CD2-CG2 3.98Å; K187-V197 WeakPolarHBondContact O-CA 3.29Å; P188-V197 HydrophobicContact CG-CG1 3.94Å; I190-V197 VanDerWaalsContact O-CG1 3.31Å; I190-V197 WeakPolarHBondContact O-CG1 3.38Å; M191-V197 HydrophobicContact CG-CB 4.48Å; M191-V197 HydrophobicContact CG-CG1 4.03Å; M191-V197 HydrophobicContact CG-CG2 3.65Å; M191-V197 HydrophobicContact SD-CG2 3.89Å; V197-S229 CarbonylContact O-C 3.54Å; V197-S229 VanDerWaalsContact O-CA 3.27Å; V197-S229 WeakPolarHBondContact O-CA 3.48Å; V197-Y230 HydrophobicContact CG2-CD2 4.12Å; V197-Y230 HydrophobicContact CG2-CG 4.45Å; V197-Y230 PolarHBondContact N-O 3.17Å; V197-Y230 PolarHBondContact O-N 2.91Å
198Q93.8Very high91.5Very high98 Ų9842.8 Ų42.846%0.45825%0.251SS..EExtended strand (participates in β ladder)trans-107.4139.9170.7-69.9-171.8-13.400110.7L186 K187L186-Q198 CarbonylContact C-O 3.59Å; L186-Q198 WeakPolarHBondContact CA-O 3.48Å; K187-Q198 PolarHBondContact N-O 3.24Å; K187-Q198 PolarHBondContact O-N 3.24Å
199V93.6Very high90.9Very high20 Ų2046.8 Ų46.812%0.12128%0.277CS..EExtended strand (participates in β ladder)trans-82.2130172.1-175.20000109.1F179 M184 L186 N228 Y230 L260F179-V199 HydrophobicContact CD2-CG1 3.99Å; F179-V199 HydrophobicContact CD2-CG2 4.1Å; F179-V199 HydrophobicContact CE2-CG1 4.13Å; F179-V199 HydrophobicContact CE2-CG2 4.44Å; M184-V199 HydrophobicContact CB-CG1 3.98Å; M184-V199 HydrophobicContact CG-CG1 4.21Å; M184-V199 HydrophobicContact SD-CG1 3.83Å; L186-V199 HydrophobicContact CD2-CG2 3.86Å; V199-N228 HydrophobicContact CB-CB 4.27Å; V199-N228 PolarHBondContact N-O 2.73Å; V199-Y230 HydrophobicContact CG2-CD2 3.8Å; V199-Y230 HydrophobicContact CG2-CE2 3.27Å; V199-L260 HydrophobicContact CB-CD2 4.17Å; V199-L260 HydrophobicContact CG1-CD1 4.14Å; V199-L260 HydrophobicContact CG1-CD2 4.38Å; V199-L260 HydrophobicContact CG2-CD1 4.05Å; V199-L260 HydrophobicContact CG2-CD2 3.98Å
200Q92.1Very high90.1Very high70 Ų7046.7 Ų46.733%0.32727%0.273SS..EExtended strand (participates in β ladder)trans-127.2153.2170.2-60.8-173.6-400108.9M184 I185 K187M184-Q200 CarbonylContact C-O 3.42Å; M184-Q200 WeakPolarHBondContact CA-O 3.25Å; I185-Q200 HydrophobicContact CG1-CB 4.09Å; I185-Q200 PolarHBondContact N-O 3.45Å; I185-Q200 PolarHBondContact O-N 2.93Å; K187-Q200 VanDerWaalsContact CD-OE1 3.26Å
201C91.7Very high88.7Confident35 Ų3551.1 Ų51.124%0.23630%0.302CS..EExtended strand (participates in β ladder)trans-62.9140.6167.9-65.60000109.5T205 K207 C263C201-T205 WeakPolarHBondContact CB-O 3.32Å; C201-T205 WeakPolarHBondContact CB-OG1 3.37Å; C201-K207 VanDerWaalsContact SG-CA 3.58Å; C201-K207 PolarHBondContact SG-N 2.72Å; C201-K207 VanDerWaalsContact SG-N 3.37Å; C201-C263 WeakPolarHBondContact CA-SG 3.4Å; C201-C263 HydrophobicContact CB-CB 3.83Å; C201-C263 WeakPolarHBondContact CB-SG 3.36Å; C201-C263 WeakPolarHBondContact SG-CB 3.35Å; C201-C263 CovalentContact SG-SG 2.05Å; C201-C263 PolarHBondContact SG-SG 3.29Å
202A91.3Very high87.3Confident16 Ų1654 Ų5413%0.13232%0.323CS..PPolyproline II helixtrans-61.8159.1175.200000111.1T183 I185 G204 T205T183-A202 WeakPolarHBondContact O-CB 3.44Å; T183-A202 PolarHBondContact O-N 2.84Å; I185-A202 HydrophobicContact CG2-CB 3.94Å; A202-G204 PolarHBondContact O-N 2.89Å; A202-T205 HydrophobicContact CB-CG2 4.42Å; A202-T205 PolarHBondContact N-OG1 3.43Å; A202-T205 PolarHBondContact O-N 3.15Å; A202-T205 PolarHBondContact O-OG1 2.65Å
203P87.8Confident86.2Confident95 Ų9555.9 Ų55.962%0.61734%0.343SS*.THydrogen-bonded Turntrans-52.7130.9171.8-25.134.7000111.4T205P203-T205 VanDerWaalsContact C-N 3.3Å
204G89.2Confident85.5Confident5 Ų563.2 Ų63.25%0.05238%0.382CS..THydrogen-bonded Turntrans78.87.3-177.500000115.4A202 V266A202-G204 PolarHBondContact O-N 2.89Å; G204-V266 WeakPolarHBondContact O-CB 3.48Å; G204-V266 WeakPolarHBondContact O-CG2 3.34Å; G204-V266 PolarHBondContact O-N 3.34Å
205T91Very high85.1Confident11 Ų1164.6 Ų64.67%0.06737%0.37CS..EExtended strand (participates in β ladder)trans-116.6148.3167.871.20000110.8T183 C201 A202 P203 S264 Y265T183-T205 HydrophobicContact CG2-CG2 4.26Å; T183-T205 PolarHBondContact O-OG1 2.89Å; C201-T205 WeakPolarHBondContact CB-O 3.32Å; C201-T205 WeakPolarHBondContact CB-OG1 3.37Å; A202-T205 HydrophobicContact CB-CG2 4.42Å; A202-T205 PolarHBondContact N-OG1 3.43Å; A202-T205 PolarHBondContact O-N 3.15Å; A202-T205 PolarHBondContact O-OG1 2.65Å; P203-T205 VanDerWaalsContact C-N 3.3Å; T205-S264 CarbonylContact C-O 3.46Å; T205-S264 WeakPolarHBondContact CA-O 3.28Å; T205-S264 WeakPolarHBondContact CB-O 3.22Å; T205-Y265 HydrophobicContact CG2-CD1 3.68Å; T205-Y265 HydrophobicContact CG2-CE1 3.84Å; T205-Y265 HydrophobicContact CG2-CG 4.22Å
206I89.2Confident84.7Confident42 Ų4268.3 Ų68.322%0.21539%0.389CS..EExtended strand (participates in β ladder)trans-120.1148.4-179.953.3168.5000110.1D208 C263 S264 V266 N330I206-D208 PolarHBondContact O-N 2.99Å; I206-C263 CarbonylContact O-C 3.52Å; I206-C263 VanDerWaalsContact O-CA 3.24Å; I206-C263 WeakPolarHBondContact O-CA 3.17Å; I206-S264 PolarHBondContact N-O 2.6Å; I206-S264 PolarHBondContact O-N 2.88Å; I206-V266 HydrophobicContact CG1-CG2 4.41Å; I206-V266 HydrophobicContact CG2-CG2 3.71Å; I206-N330 HydrophobicContact CD1-CB 4.41Å
207K87.7Confident84.2Confident113 Ų11369.5 Ų69.549%0.49141%0.406SS..EExtended strand (participates in β ladder)trans-68.9124.6176.1176.8171173.3173.30109.1C201 S261C201-K207 VanDerWaalsContact SG-CA 3.58Å; C201-K207 PolarHBondContact SG-N 2.72Å; C201-K207 VanDerWaalsContact SG-N 3.37Å; K207-S261 WeakPolarHBondContact CD-OG 3.49Å; K207-S261 WeakPolarHBondContact CE-OG 3.45Å; K207-S261 WeakPolarHBondContact CG-OG 3.45Å
208D86.7Confident83.8Confident37 Ų3771.4 Ų71.420%0.19843%0.426CS..  trans-66.5142.2174.2-66.1-34000110.3I206 V210 T262 S264I206-D208 PolarHBondContact O-N 2.99Å; D208-V210 HydrophobicContact CB-CG2 4.37Å; D208-V210 PolarHBondContact O-N 2.92Å; D208-T262 WeakPolarHBondContact CB-O 3.49Å; D208-T262 PolarHBondContact N-O 2.85Å; D208-T262 VanDerWaalsContact OD2-CB 3.24Å; D208-T262 WeakPolarHBondContact OD2-CB 3.5Å; D208-T262 PolarHBondContact OD2-OG1 3Å; D208-S264 VanDerWaalsContact CG-OG 3.29Å; D208-S264 VanDerWaalsContact OD1-CB 3.24Å; D208-S264 WeakPolarHBondContact OD1-CB 3.31Å; D208-S264 PolarHBondContact OD1-OG 3.21Å; D208-S264 PolarHBondContact OD2-OG 2.84Å
209P78.8Confident83.5Confident137 Ų13774.8 Ų74.889%0.8944%0.44SS*.  trans-6896.5175.327.6-32.3000109.2
210V71.6Confident83.3Confident86 Ų8678.7 Ų78.752%0.52146%0.457SS..  trans-113.2137.8175.9175.50000109.6D208 S212D208-V210 HydrophobicContact CB-CG2 4.37Å; D208-V210 PolarHBondContact O-N 2.92Å; V210-S212 PolarHBondContact O-N 3.09Å
211T60.9Low83.2Confident133 Ų13376.4 Ų76.482%0.81645%0.448SS*.PPolyproline II helixtrans-71.9117.1165.8-46.40000108.1G213T211-G213 PolarHBondContact O-N 3.2Å; T211-G213 VanDerWaalsContact O-N 3.08Å
212S64.9Low83.2Confident71 Ų7176.3 Ų76.350%0.49744%0.444SS..PPolyproline II helixtrans-46.7119.8179.1-171.40000110V210 E227V210-S212 PolarHBondContact O-N 3.09Å; S212-E227 PolarHBondContact OG-OE1 2.78Å; S212-E227 VanDerWaalsContact OG-OE1 3.1Å
213G70.5Confident83.1Confident41 Ų4181.4 Ų81.442%0.42347%0.469SS..PPolyproline II helixtrans-74.9165.8-17900000111.4T211 R215T211-G213 PolarHBondContact O-N 3.2Å; T211-G213 VanDerWaalsContact O-N 3.08Å; G213-R215 PolarHBondContact O-N 2.9Å
214N80Confident83.3Confident156 Ų15681.3 Ų81.383%0.83447%0.471SS*.PPolyproline II helixtrans-59.7136.6173.3-70.8-19.6000110.6L216N214-L216 PolarHBondContact O-N 2.84Å
215R84.2Confident83.4Confident84 Ų8481.7 Ų81.732%0.31747%0.472SS..PPolyproline II helixtrans-62123.9176.3-163.3179.1-165.2165.614.3110G213 D222 L223 L225 S256 Y258G213-R215 PolarHBondContact O-N 2.9Å; R215-D222 PolarHBondContact NH2-O 2.84Å; R215-L223 VanDerWaalsContact CZ-CD2 3.43Å; R215-L223 PolarHBondContact NH1-O 2.94Å; R215-L223 VanDerWaalsContact NH2-CA 3.26Å; R215-L223 PolarHBondContact NH2-O 3.2Å; R215-L225 PolarHBondContact NH2-O 2.77Å; R215-S256 PolarHBondContact NE-O 3.45Å; R215-S256 PolarHBondContact NH2-O 3.23Å; R215-Y258 HydrophobicContact CB-CD1 4.37Å; R215-Y258 HydrophobicContact CB-CE1 3.93Å; R215-Y258 HydrophobicContact CB-CE2 4.42Å; R215-Y258 HydrophobicContact CG-CD2 4.25Å; R215-Y258 HydrophobicContact CG-CE1 4.32Å; R215-Y258 HydrophobicContact CG-CE2 3.94Å
216L85Confident83.4Confident83 Ų8384.3 Ų84.344%0.43549%0.49SS..PPolyproline II helixtrans-72.1154.1173.3-59.8176000110.4N214 G257 L259N214-L216 PolarHBondContact O-N 2.84Å; L216-G257 WeakPolarHBondContact CB-O 3.32Å; L216-G257 PolarHBondContact N-O 2.86Å; L216-L259 HydrophobicContact CD1-CD2 4.06Å; L216-L259 HydrophobicContact CD1-CG 4.43Å
217S84.5Confident83.3Confident125 Ų12586.5 Ų86.587%0.87450%0.499SS*.  trans-114.4140.9173.7-178.40000109.6
218G85.3Confident83.4Confident42 Ų4282.8 Ų82.843%0.43349%0.485SS..SBendtrans177.5170179.900000111.9E220 V221G218-E220 PolarHBondContact O-N 3.04Å; G218-V221 PolarHBondContact O-N 3.01Å; G218-V221 VanDerWaalsContact O-N 3.16Å
219F86.6Confident83.8Confident169 Ų16981.1 Ų81.174%0.74148%0.477SS*.THydrogen-bonded Turntrans-64.3-22.7-179.7-176.7-107.6000113.3F254F219-F254 WeakPolarHBondContact O-CE1 3.11Å
220E89.8Confident84.5Confident102 Ų10274.8 Ų74.848%0.47744%0.435SS..THydrogen-bonded Turntrans-91.93.5179.4-63.1173177.600113.1G218 F254 Y255G218-E220 PolarHBondContact O-N 3.04Å; E220-F254 VanDerWaalsContact O-CA 3.27Å; E220-F254 WeakPolarHBondContact O-CA 3.14Å; E220-Y255 HydrophobicContact CB-CD1 4.32Å; E220-Y255 HydrophobicContact CB-CE1 4.2Å; E220-Y255 VanDerWaalsContact O-CD1 3.3Å; E220-Y255 WeakPolarHBondContact O-CD1 3.38Å; E220-Y255 PolarHBondContact O-N 3.45Å
221V91.3Very high85.6Confident22 Ų2273.8 Ų73.813%0.13342%0.424CS..BIsolated β-bridgetrans-94.2119.8-178179.80000110.4G218 L223 Y255G218-V221 PolarHBondContact O-N 3.01Å; G218-V221 VanDerWaalsContact O-N 3.16Å; V221-L223 HydrophobicContact CG1-CD2 4.15Å; V221-Y255 WeakPolarHBondContact CA-O 3.17Å; V221-Y255 HydrophobicContact CG2-CD1 4.45Å; V221-Y255 HydrophobicContact CG2-CE1 3.71Å
222D91.6Very high87.3Confident32 Ų3267.5 Ų67.517%0.17139%0.385CS..  trans-103.3112.9170.5-175.8-18.1000109R215 S224 L225 K231 F254 Y255R215-D222 PolarHBondContact NH2-O 2.84Å; D222-S224 VanDerWaalsContact CG-OG 3.28Å; D222-S224 PolarHBondContact O-N 3.5Å; D222-S224 WeakPolarHBondContact OD1-CB 3.22Å; D222-S224 PolarHBondContact OD1-N 2.94Å; D222-S224 PolarHBondContact OD1-OG 3.04Å; D222-S224 PolarHBondContact OD2-OG 2.83Å; D222-L225 HydrophobicContact CB-CD1 3.83Å; D222-L225 HydrophobicContact CB-CG 3.96Å; D222-L225 PolarHBondContact O-N 2.85Å; D222-K231 IonicContact OD2-NZ 2.78Å; D222-K231 PolarHBondContact OD2-NZ 3.42Å; D222-F254 HydrophobicContact CB-CB 3.98Å; D222-Y255 PolarHBondContact N-O 3.21Å
223L88.8Confident88.7Confident123 Ų12366 Ų6664%0.64437%0.372SS*.THydrogen-bonded Turntrans-67-20.1-174.5-66.1177.5000113.5R215 V221 L225R215-L223 VanDerWaalsContact CZ-CD2 3.43Å; R215-L223 PolarHBondContact NH1-O 2.94Å; R215-L223 VanDerWaalsContact NH2-CA 3.26Å; R215-L223 PolarHBondContact NH2-O 3.2Å; V221-L223 HydrophobicContact CG1-CD2 4.15Å; L223-L225 VanDerWaalsContact C-N 3.3Å
224S90.8Very high89.7Confident94 Ų9464.6 Ų64.666%0.65736%0.359SS*.THydrogen-bonded Turntrans-77.6-13-179.670.70000114D222D222-S224 VanDerWaalsContact CG-OG 3.28Å; D222-S224 PolarHBondContact O-N 3.5Å; D222-S224 WeakPolarHBondContact OD1-CB 3.22Å; D222-S224 PolarHBondContact OD1-N 2.94Å; D222-S224 PolarHBondContact OD1-OG 3.04Å; D222-S224 PolarHBondContact OD2-OG 2.83Å
225L92.4Very high90.2Very high13 Ų1361.8 Ų61.87%0.06834%0.339CS..SBendtrans-80.9140.9-178.5-67.9179.9000112.5I196 R215 D222 L223 S229 K231 F254I196-L225 HydrophobicContact CD1-CD2 4.49Å; I196-L225 HydrophobicContact CG2-CD2 4.42Å; R215-L225 PolarHBondContact NH2-O 2.77Å; D222-L225 HydrophobicContact CB-CD1 3.83Å; D222-L225 HydrophobicContact CB-CG 3.96Å; D222-L225 PolarHBondContact O-N 2.85Å; L223-L225 VanDerWaalsContact C-N 3.3Å; L225-S229 WeakPolarHBondContact CB-OG 3.47Å; L225-K231 HydrophobicContact CD1-CB 3.8Å; L225-K231 HydrophobicContact CD2-CB 3.94Å; L225-K231 HydrophobicContact CD2-CD 4.32Å; L225-K231 HydrophobicContact CG-CB 4.43Å; L225-F254 HydrophobicContact CD1-CB 4.5Å
226S91.2Very high90.3Very high66 Ų6658.4 Ų58.446%0.46233%0.326SS..PPolyproline II helixtrans-70.7159.6171.966.10000111.2N228 S229 S256S226-N228 PolarHBondContact O-N 3.03Å; S226-S229 PolarHBondContact N-OG 2.83Å; S226-S229 PolarHBondContact O-N 2.76Å; S226-S229 PolarHBondContact O-OG 3.37Å; S226-S229 PolarHBondContact OG-OG 2.97Å; S226-S256 WeakPolarHBondContact O-CB 3.23Å
227E87.2Confident90.1Very high87 Ų8757.7 Ų57.741%0.40732%0.32SS..THydrogen-bonded Turntrans-49.5144170.3-66.5-172.9174.100111.2S212 S229 Y258S212-E227 PolarHBondContact OG-OE1 2.78Å; S212-E227 VanDerWaalsContact OG-OE1 3.1Å; E227-S229 PolarHBondContact O-N 2.56Å; E227-Y258 HydrophobicContact CG-CD1 4.47Å; E227-Y258 HydrophobicContact CG-CD2 3.72Å; E227-Y258 HydrophobicContact CG-CE2 3.93Å; E227-Y258 HydrophobicContact CG-CG 4.01Å
228N89.6Confident89.6Confident35 Ų3557.2 Ų57.219%0.18731%0.308CS..THydrogen-bonded Turntrans60.721.5179.4-46.3-49.7000115.4V199 S226 L260V199-N228 HydrophobicContact CB-CB 4.27Å; V199-N228 PolarHBondContact N-O 2.73Å; S226-N228 PolarHBondContact O-N 3.03Å; N228-L260 HydrophobicContact CB-CD2 3.96Å; N228-L260 VanDerWaalsContact OD1-CD2 3.26Å; N228-L260 WeakPolarHBondContact OD1-CD2 3.12Å
229S93.8Very high89.2Confident3 Ų362.7 Ų62.72%0.02133%0.327CS..EExtended strand (participates in β ladder)trans-113.1148.2174.469.40000113V197 L225 S226 E227 S256V197-S229 CarbonylContact O-C 3.54Å; V197-S229 VanDerWaalsContact O-CA 3.27Å; V197-S229 WeakPolarHBondContact O-CA 3.48Å; L225-S229 WeakPolarHBondContact CB-OG 3.47Å; S226-S229 PolarHBondContact N-OG 2.83Å; S226-S229 PolarHBondContact O-N 2.76Å; S226-S229 PolarHBondContact O-OG 3.37Å; S226-S229 PolarHBondContact OG-OG 2.97Å; E227-S229 PolarHBondContact O-N 2.56Å; S229-S256 PolarHBondContact O-N 3.29Å
230Y95.1Very high88.5Confident3 Ų357.2 Ų57.21%0.01231%0.305CS..EExtended strand (participates in β ladder)trans-122.9147.3171.8-60.1-79.4000110.4P175 P176 L186 M191 I196 V197 V199 L253 F254 Y255 L260P175-Y230 HydrophobicContact CB-CD1 4.43Å; P175-Y230 HydrophobicContact CB-CD2 4.33Å; P175-Y230 HydrophobicContact CB-CE1 3.94Å; P175-Y230 HydrophobicContact CB-CE2 3.76Å; P176-Y230 HydrophobicContact CG-CE1 4.16Å; P176-Y230 WeakPolarHBondContact O-CE1 3.49Å; P176-Y230 PolarHBondContact O-OH 3.32Å; L186-Y230 HydrophobicContact CD2-CD2 4.25Å; L186-Y230 HydrophobicContact CD2-CE2 4.42Å; M191-Y230 HydrophobicContact SD-CD2 4.4Å; M191-Y230 HydrophobicContact SD-CG 4.42Å; I196-Y230 CarbonylContact C-O 3.18Å; I196-Y230 VanDerWaalsContact CA-O 3.29Å; I196-Y230 WeakPolarHBondContact CA-O 3.21Å; V197-Y230 HydrophobicContact CG2-CD2 4.12Å; V197-Y230 HydrophobicContact CG2-CG 4.45Å; V197-Y230 PolarHBondContact N-O 3.17Å; V197-Y230 PolarHBondContact O-N 2.91Å; V199-Y230 HydrophobicContact CG2-CD2 3.8Å; V199-Y230 HydrophobicContact CG2-CE2 3.27Å; Y230-L253 HydrophobicContact CD1-CD1 4.43Å; Y230-L253 HydrophobicContact CD1-CD2 4.19Å; Y230-L253 HydrophobicContact CD1-CG 4.24Å; Y230-L253 HydrophobicContact CG-CD1 4.4Å; Y230-F254 CarbonylContact C-O 3.58Å; Y230-F254 VanDerWaalsContact CA-O 3.26Å; Y230-F254 WeakPolarHBondContact CA-O 3.43Å; Y230-Y255 HydrophobicContact CE1-CG 4.28Å; Y230-L260 HydrophobicContact CE2-CD1 4.47Å; Y230-L260 WeakPolarHBondContact OH-CD1 3.48Å
231K95Very high87.7Confident66 Ų6657 Ų5729%0.28731%0.313SS..EExtended strand (participates in β ladder)trans-121.4117.5173.4178178168.9-172.10108.6S195 I196 D222 L225 T233 F254S195-K231 WeakPolarHBondContact O-CA 3.48Å; I196-K231 HydrophobicContact CG1-CB 4.28Å; I196-K231 HydrophobicContact CG1-CG 4.18Å; D222-K231 IonicContact OD2-NZ 2.78Å; D222-K231 PolarHBondContact OD2-NZ 3.42Å; L225-K231 HydrophobicContact CD1-CB 3.8Å; L225-K231 HydrophobicContact CD2-CB 3.94Å; L225-K231 HydrophobicContact CD2-CD 4.32Å; L225-K231 HydrophobicContact CG-CB 4.43Å; K231-T233 HydrophobicContact CG-CG2 4.11Å; K231-F254 HydrophobicContact CB-CB 4.43Å; K231-F254 PolarHBondContact N-O 2.95Å; K231-F254 PolarHBondContact O-N 3.12Å
232C95.5Very high87.1Confident1 Ų159.6 Ų59.61%0.00733%0.326CS..EExtended strand (participates in β ladder)trans-91.2130.2173.3-1750000108.6C172 M191 A192 P193 G194 S195 L253C172-C232 HydrophobicContact CB-CB 3.82Å; C172-C232 WeakPolarHBondContact CB-SG 3.41Å; C172-C232 VanDerWaalsContact SG-CA 3.51Å; C172-C232 WeakPolarHBondContact SG-CB 3.39Å; C172-C232 CovalentContact SG-SG 2.04Å; C172-C232 PolarHBondContact SG-SG 3.36Å; M191-C232 HydrophobicContact CB-CB 4.27Å; M191-C232 PolarHBondContact O-SG 3Å; A192-C232 VanDerWaalsContact O-CB 3.32Å; A192-C232 WeakPolarHBondContact O-CB 3.27Å; P193-C232 CarbonylContact C-O 3.55Å; G194-C232 WeakPolarHBondContact CA-O 3.31Å; G194-C232 PolarHBondContact N-O 3.01Å; S195-C232 PolarHBondContact O-N 3.34Å; C232-L253 HydrophobicContact CB-CD1 4.21Å
233T94.3Very high86.4Confident38 Ų3860 Ų6023%0.23333%0.331CS..EExtended strand (participates in β ladder)trans-125.1-175172.666.30000108K231 P251 Q252 F254K231-T233 HydrophobicContact CG-CG2 4.11Å; T233-P251 CarbonylContact O-C 3.56Å; T233-P251 VanDerWaalsContact O-CA 3.23Å; T233-P251 WeakPolarHBondContact O-CA 3.38Å; T233-Q252 PolarHBondContact N-O 2.62Å; T233-Q252 PolarHBondContact O-N 2.93Å; T233-Q252 PolarHBondContact OG1-O 3.1Å; T233-F254 HydrophobicContact CG2-CD2 4.07Å; T233-F254 HydrophobicContact CG2-CE2 4.15Å; T233-F254 VanDerWaalsContact OG1-CE2 3.26Å; T233-F254 WeakPolarHBondContact OG1-CE2 3.4Å
234G91.3Very high86Confident13 Ų1356.6 Ų56.613%0.13431%0.311CS..EExtended strand (participates in β ladder)trans-176.3172.3164.500000111.3F249 Q250G234-F249 VanDerWaalsContact CA-CZ 3.49Å; G234-Q250 CarbonylContact C-O 3.6Å; G234-Q250 WeakPolarHBondContact CA-O 3.13Å
235K90.9Very high85.8Confident96 Ų9652.9 Ų52.942%0.41728%0.284SS..EExtended strand (participates in β ladder)trans-148.4152.9178.563.8-170.8-176.9-174.50112.3L16 F237 Q250L16-K235 CarbonylContact O-C 3.59Å; L16-K235 VanDerWaalsContact O-CA 3.25Å; L16-K235 WeakPolarHBondContact O-CA 3.48Å; K235-F237 HydrophobicContact CD-CE2 4.39Å; K235-F237 HydrophobicContact CD-CZ 4.14Å; K235-F237 HydrophobicContact CG-CD2 4.38Å; K235-F237 HydrophobicContact CG-CE2 3.77Å; K235-F237 HydrophobicContact CG-CZ 4.02Å; K235-Q250 PolarHBondContact N-O 3.39Å; K235-Q250 VanDerWaalsContact N-O 3.07Å; K235-Q250 PolarHBondContact O-N 2.77Å; K235-Q250 VanDerWaalsContact O-N 3.13Å
236R85.8Confident85.5Confident13 Ų1352.2 Ų52.25%0.04928%0.28CS..  trans-82.2146.8164.9-62.9178.9177.8-90.21.5109.4L16 F18 P19 C20 P243 E244 D245 F249L16-R236 HydrophobicContact CD2-CB 4.34Å; L16-R236 PolarHBondContact O-N 3.48Å; F18-R236 PolarHBondContact O-NE 3.42Å; F18-R236 PolarHBondContact O-NH2 3.21Å; P19-R236 PolarHBondContact O-NH2 3.31Å; C20-R236 PolarHBondContact O-NH2 3.01Å; R236-P243 PolarHBondContact NH1-O 2.76Å; R236-E244 PolarHBondContact NH1-O 2.9Å; R236-D245 PolarHBondContact NH1-O 3.28Å; R236-F249 HydrophobicContact CG-CD2 3.89Å; R236-F249 HydrophobicContact CG-CE2 4.49Å
237F81Confident85.3Confident68 Ų6853.3 Ų53.330%0.29828%0.281SS..  trans-114121173.5-69-96.6000108.7K235 D239 N240 Q250K235-F237 HydrophobicContact CD-CE2 4.39Å; K235-F237 HydrophobicContact CD-CZ 4.14Å; K235-F237 HydrophobicContact CG-CD2 4.38Å; K235-F237 HydrophobicContact CG-CE2 3.77Å; K235-F237 HydrophobicContact CG-CZ 4.02Å; F237-D239 PolarHBondContact O-N 2.89Å; F237-N240 PolarHBondContact O-N 2.76Å; F237-Q250 HydrophobicContact CD2-CB 4.42Å; F237-Q250 HydrophobicContact CD2-CG 4.07Å; F237-Q250 HydrophobicContact CE2-CB 3.87Å; F237-Q250 HydrophobicContact CE2-CG 3.85Å
238N74.9Confident85.3Confident116 Ų11652 Ų5262%0.6227%0.274SS*.THydrogen-bonded Turntrans-67.6-20.4-177.2-68.8-10.9000113.1N240N238-N240 PolarHBondContact O-N 2.96Å
239D75.8Confident85.4Confident156 Ų15650.5 Ų50.583%0.83427%0.265SS*.THydrogen-bonded Turntrans-71.5-13.3179.2-58.6-26.4000112.7F237F237-D239 PolarHBondContact O-N 2.89Å
240N71.9Confident85.3Confident55 Ų5555 Ų5529%0.29429%0.286SS..SBendtrans-78.9136.1175.3-76-27.1000110.6F237 N238 N242 P243 K248F237-N240 PolarHBondContact O-N 2.76Å; N238-N240 PolarHBondContact O-N 2.96Å; N240-N242 PolarHBondContact O-N 3.07Å; N240-P243 WeakPolarHBondContact O-CD 3.37Å; N240-K248 HydrophobicContact CB-CD 4.11Å
241P74.5Confident85.2Confident97 Ų9756.8 Ų56.863%0.6330%0.298SS*.SBendtrans-58.6139.5167.523.9-30.9000109.1K248P241-K248 PolarHBondContact O-NZ 2.84Å
242N77.8Confident85.1Confident76 Ų7656.2 Ų56.241%0.40630%0.296SS..SBendtrans53.562.2-175.5-53-1.1000113.4N240 E244 D245N240-N242 PolarHBondContact O-N 3.07Å; N242-E244 VanDerWaalsContact C-OE2 3.28Å; N242-E244 WeakPolarHBondContact CA-OE1 3.27Å; N242-E244 WeakPolarHBondContact CA-OE2 3.42Å; N242-E244 WeakPolarHBondContact CB-OE1 3.43Å; N242-E244 PolarHBondContact O-N 3.13Å; N242-E244 VanDerWaalsContact O-N 3.1Å; N242-D245 WeakPolarHBondContact O-CB 3.07Å; N242-D245 PolarHBondContact O-N 3.15Å
243P76.5Confident85.1Confident42 Ų4257 Ų5727%0.27330%0.301SS..THydrogen-bonded Turntrans-60.3-18.2-179.327.8-36.7000113.6R236 N240 D245R236-P243 PolarHBondContact NH1-O 2.76Å; N240-P243 WeakPolarHBondContact O-CD 3.37Å; P243-D245 VanDerWaalsContact C-N 3.31Å
244E80.2Confident85.1Confident50 Ų5057 Ų5723%0.23430%0.298CS..THydrogen-bonded Turntrans-69.8-19.4174.364.9-79.6179.300113.9I14 Y21 I60 R236 N242 P246I14-E244 HydrophobicContact CD1-CB 4.28Å; Y21-E244 HydrophobicContact CD2-CB 4.16Å; Y21-E244 HydrophobicContact CD2-CG 4.24Å; Y21-E244 WeakPolarHBondContact CD2-O 3.46Å; Y21-E244 HydrophobicContact CE2-CB 3.76Å; Y21-E244 HydrophobicContact CE2-CG 3.44Å; Y21-E244 VanDerWaalsContact CE2-CG 3.44Å; I60-E244 HydrophobicContact CG2-CG 3.82Å; R236-E244 PolarHBondContact NH1-O 2.9Å; N242-E244 VanDerWaalsContact C-OE2 3.28Å; N242-E244 WeakPolarHBondContact CA-OE1 3.27Å; N242-E244 WeakPolarHBondContact CA-OE2 3.42Å; N242-E244 WeakPolarHBondContact CB-OE1 3.43Å; N242-E244 PolarHBondContact O-N 3.13Å; N242-E244 VanDerWaalsContact O-N 3.1Å; E244-P246 VanDerWaalsContact O-CD 3.27Å; E244-P246 WeakPolarHBondContact O-CD 3.29Å; E244-P246 VanDerWaalsContact O-N 3.14Å
245D86.6Confident85.2Confident16 Ų1657.5 Ų57.59%0.08630%0.296CS..  trans-58116.7177.8-178-4.6000111.3S61 R236 N242 P243 L247 K248S61-D245 WeakPolarHBondContact CB-OD1 3.46Å; S61-D245 PolarHBondContact OG-OD1 2.68Å; R236-D245 PolarHBondContact NH1-O 3.28Å; N242-D245 WeakPolarHBondContact O-CB 3.07Å; N242-D245 PolarHBondContact O-N 3.15Å; P243-D245 VanDerWaalsContact C-N 3.31Å; D245-L247 PolarHBondContact O-N 2.71Å; D245-L247 VanDerWaalsContact O-N 3.15Å; D245-L247 WeakPolarHBondContact OD1-CB 3.36Å; D245-L247 PolarHBondContact OD1-N 3.21Å; D245-K248 HydrophobicContact CB-CB 4.46Å; D245-K248 HydrophobicContact CB-CD 3.99Å; D245-K248 HydrophobicContact CB-CG 3.94Å; D245-K248 WeakPolarHBondContact O-CB 3.04Å; D245-K248 PolarHBondContact O-N 3.06Å; D245-K248 WeakPolarHBondContact OD2-CE 3.41Å
246P86.8Confident85.2Confident0 Ų053 Ų530%028%0.276CS..G310 helixtrans-59.8-26.1-179.9-24.235000113.9L57 V63 H167 P170 E244 K248 F249L57-P246 HydrophobicContact CD1-CG 4.15Å; V63-P246 HydrophobicContact CG1-CG 4.41Å; H167-P246 VanDerWaalsContact CE1-CB 3.46Å; H167-P246 WeakPolarHBondContact CE1-CB 3.27Å; P170-P246 VanDerWaalsContact CD-O 3.23Å; P170-P246 WeakPolarHBondContact CD-O 3.35Å; E244-P246 VanDerWaalsContact O-CD 3.27Å; E244-P246 WeakPolarHBondContact O-CD 3.29Å; E244-P246 VanDerWaalsContact O-N 3.14Å; P246-K248 PolarHBondContact O-N 2.68Å; P246-F249 WeakPolarHBondContact O-CB 3.23Å; P246-F249 PolarHBondContact O-N 2.7Å
247L87.5Confident85.3Confident89 Ų8952.4 Ų52.447%0.46627%0.274SS..G310 helixtrans-70-16.5177.1-64.3178.2000112.9K62 V63 D245K62-L247 HydrophobicContact CB-CD1 4.22Å; V63-L247 HydrophobicContact CB-CD1 4.32Å; V63-L247 HydrophobicContact CB-CD2 4.19Å; V63-L247 HydrophobicContact CB-CG 4.01Å; V63-L247 HydrophobicContact CG2-CD2 4.12Å; V63-L247 HydrophobicContact CG2-CG 4.45Å; D245-L247 PolarHBondContact O-N 2.71Å; D245-L247 VanDerWaalsContact O-N 3.15Å; D245-L247 WeakPolarHBondContact OD1-CB 3.36Å; D245-L247 PolarHBondContact OD1-N 3.21Å
248K87.2Confident85.7Confident60 Ų6052 Ų5226%0.26127%0.271SS..G310 helixtrans-92.2-3.9179.1-60.5-172.9-171.5-177.10113.1N240 P241 D245 P246 Q250N240-K248 HydrophobicContact CB-CD 4.11Å; P241-K248 PolarHBondContact O-NZ 2.84Å; D245-K248 HydrophobicContact CB-CB 4.46Å; D245-K248 HydrophobicContact CB-CD 3.99Å; D245-K248 HydrophobicContact CB-CG 3.94Å; D245-K248 WeakPolarHBondContact O-CB 3.04Å; D245-K248 PolarHBondContact O-N 3.06Å; D245-K248 WeakPolarHBondContact OD2-CE 3.41Å; P246-K248 PolarHBondContact O-N 2.68Å; K248-Q250 PolarHBondContact O-N 2.83Å
249F90.1Very high86.3Confident3 Ų351.8 Ų51.81%0.01327%0.269CS..  trans-62.5122.3170.5-169.3-93.2000109.2P19 P170 P193 G234 R236 P246 P251P19-F249 HydrophobicContact CB-CD1 3.94Å; P19-F249 HydrophobicContact CB-CD2 3.92Å; P19-F249 HydrophobicContact CB-CE1 3.92Å; P19-F249 HydrophobicContact CB-CE2 3.88Å; P19-F249 HydrophobicContact CB-CG 3.93Å; P19-F249 HydrophobicContact CB-CZ 3.87Å; P170-F249 WeakPolarHBondContact CG-O 3.27Å; P193-F249 HydrophobicContact CB-CE1 3.62Å; P193-F249 HydrophobicContact CB-CZ 4.03Å; P193-F249 HydrophobicContact CG-CD1 3.99Å; P193-F249 HydrophobicContact CG-CE1 3.36Å; P193-F249 HydrophobicContact CG-CZ 4.26Å; G234-F249 VanDerWaalsContact CA-CZ 3.49Å; R236-F249 HydrophobicContact CG-CD2 3.89Å; R236-F249 HydrophobicContact CG-CE2 4.49Å; P246-F249 WeakPolarHBondContact O-CB 3.23Å; P246-F249 PolarHBondContact O-N 2.7Å; F249-P251 VanDerWaalsContact O-CD 3.27Å; F249-P251 WeakPolarHBondContact O-CD 2.91Å
250Q91.7Very high86.9Confident96 Ų9645.2 Ų45.245%0.44923%0.234SC..EExtended strand (participates in β ladder)trans-99.2108.8-179-66.8-168.90.200109.9G234 K235 F237 K248G234-Q250 CarbonylContact C-O 3.6Å; G234-Q250 WeakPolarHBondContact CA-O 3.13Å; K235-Q250 PolarHBondContact N-O 3.39Å; K235-Q250 VanDerWaalsContact N-O 3.07Å; K235-Q250 PolarHBondContact O-N 2.77Å; K235-Q250 VanDerWaalsContact O-N 3.13Å; F237-Q250 HydrophobicContact CD2-CB 4.42Å; F237-Q250 HydrophobicContact CD2-CG 4.07Å; F237-Q250 HydrophobicContact CE2-CB 3.87Å; F237-Q250 HydrophobicContact CE2-CG 3.85Å; K248-Q250 PolarHBondContact O-N 2.83Å
251P93.6Very high87.7Confident42 Ų4243.3 Ų43.327%0.27323%0.225SC..EExtended strand (participates in β ladder)trans-74.1140.4174.731-32.4000109.9P170 L171 P193 T233 F249P170-P251 HydrophobicContact CB-CG 4.04Å; L171-P251 WeakPolarHBondContact O-CG 3.26Å; P193-P251 HydrophobicContact CG-CB 4.39Å; T233-P251 CarbonylContact O-C 3.56Å; T233-P251 VanDerWaalsContact O-CA 3.23Å; T233-P251 WeakPolarHBondContact O-CA 3.38Å; F249-P251 VanDerWaalsContact O-CD 3.27Å; F249-P251 WeakPolarHBondContact O-CD 2.91Å
252Q93.8Very high88.4Confident53 Ų5342.6 Ų42.625%0.24822%0.219CC..EExtended strand (participates in β ladder)trans-129123.3176.9-175.2176.5-4.600109.6C172 T233 F254C172-Q252 VanDerWaalsContact SG-C 3.6Å; T233-Q252 PolarHBondContact N-O 2.62Å; T233-Q252 PolarHBondContact O-N 2.93Å; T233-Q252 PolarHBondContact OG1-O 3.1Å; Q252-F254 HydrophobicContact CB-CE2 4.25Å; Q252-F254 VanDerWaalsContact CD-CZ 3.48Å; Q252-F254 HydrophobicContact CG-CD2 4.46Å; Q252-F254 HydrophobicContact CG-CE2 3.74Å; Q252-F254 HydrophobicContact CG-CZ 3.93Å
253L94.3Very high89Confident19 Ų1939.4 Ų39.410%0.09920%0.202CC..EExtended strand (participates in β ladder)trans-94.3133.3-177.2-168.662.1000110.8C172 P175 M191 Y230 C232C172-L253 HydrophobicContact CB-CB 4.04Å; C172-L253 HydrophobicContact CB-CD1 3.78Å; C172-L253 HydrophobicContact CB-CD2 4.46Å; C172-L253 HydrophobicContact CB-CG 4.32Å; P175-L253 HydrophobicContact CB-CD2 4.02Å; M191-L253 HydrophobicContact CE-CD2 4.13Å; M191-L253 HydrophobicContact SD-CD1 3.79Å; M191-L253 HydrophobicContact SD-CD2 4.09Å; Y230-L253 HydrophobicContact CD1-CD1 4.43Å; Y230-L253 HydrophobicContact CD1-CD2 4.19Å; Y230-L253 HydrophobicContact CD1-CG 4.24Å; Y230-L253 HydrophobicContact CG-CD1 4.4Å; C232-L253 HydrophobicContact CB-CD1 4.21Å
254F94.1Very high89.7Confident38 Ų3839.6 Ų39.617%0.16721%0.205CC..EExtended strand (participates in β ladder)trans-118.3147.5171.9-65.1-89.2000109.8F219 E220 D222 L225 Y230 K231 T233 Q252F219-F254 WeakPolarHBondContact O-CE1 3.11Å; E220-F254 VanDerWaalsContact O-CA 3.27Å; E220-F254 WeakPolarHBondContact O-CA 3.14Å; D222-F254 HydrophobicContact CB-CB 3.98Å; L225-F254 HydrophobicContact CD1-CB 4.5Å; Y230-F254 CarbonylContact C-O 3.58Å; Y230-F254 VanDerWaalsContact CA-O 3.26Å; Y230-F254 WeakPolarHBondContact CA-O 3.43Å; K231-F254 HydrophobicContact CB-CB 4.43Å; K231-F254 PolarHBondContact N-O 2.95Å; K231-F254 PolarHBondContact O-N 3.12Å; T233-F254 HydrophobicContact CG2-CD2 4.07Å; T233-F254 HydrophobicContact CG2-CE2 4.15Å; T233-F254 VanDerWaalsContact OG1-CE2 3.26Å; T233-F254 WeakPolarHBondContact OG1-CE2 3.4Å; Q252-F254 HydrophobicContact CB-CE2 4.25Å; Q252-F254 VanDerWaalsContact CD-CZ 3.48Å; Q252-F254 HydrophobicContact CG-CD2 4.46Å; Q252-F254 HydrophobicContact CG-CE2 3.74Å; Q252-F254 HydrophobicContact CG-CZ 3.93Å
255Y94.1Very high90.3Very high23 Ų2341.3 Ų41.39%0.0921%0.21CC..EExtended strand (participates in β ladder)trans-133.9168.3178.379-67.6000111P176 E220 V221 D222 Y230 G257P176-Y255 HydrophobicContact CG-CD1 3.65Å; P176-Y255 HydrophobicContact CG-CE1 4.06Å; P176-Y255 HydrophobicContact CG-CG 3.93Å; E220-Y255 HydrophobicContact CB-CD1 4.32Å; E220-Y255 HydrophobicContact CB-CE1 4.2Å; E220-Y255 VanDerWaalsContact O-CD1 3.3Å; E220-Y255 WeakPolarHBondContact O-CD1 3.38Å; E220-Y255 PolarHBondContact O-N 3.45Å; V221-Y255 WeakPolarHBondContact CA-O 3.17Å; V221-Y255 HydrophobicContact CG2-CD1 4.45Å; V221-Y255 HydrophobicContact CG2-CE1 3.71Å; D222-Y255 PolarHBondContact N-O 3.21Å; Y230-Y255 HydrophobicContact CE1-CG 4.28Å; Y255-G257 PolarHBondContact O-N 2.99Å
256S90.6Very high90.5Very high2 Ų240.6 Ų40.61%0.01421%0.206CC..  trans-67.5-11.9-177.264.20000115.2R215 S226 S229 Y258R215-S256 PolarHBondContact NE-O 3.45Å; R215-S256 PolarHBondContact NH2-O 3.23Å; S226-S256 WeakPolarHBondContact O-CB 3.23Å; S229-S256 PolarHBondContact O-N 3.29Å; S256-Y258 VanDerWaalsContact C-N 3.3Å
257G89Confident90.7Very high0 Ų045 Ų450%023%0.225CC..SBendtrans87.1-10.2-174.300000114.4L216 Y255L216-G257 WeakPolarHBondContact CB-O 3.32Å; L216-G257 PolarHBondContact N-O 2.86Å; Y255-G257 PolarHBondContact O-N 2.99Å
258Y88.7Confident91Very high59 Ų5940.8 Ų40.823%0.23120%0.203CC..PPolyproline II helixtrans-85144.1174-64.5-84.5000110.9R215 E227 S256R215-Y258 HydrophobicContact CB-CD1 4.37Å; R215-Y258 HydrophobicContact CB-CE1 3.93Å; R215-Y258 HydrophobicContact CB-CE2 4.42Å; R215-Y258 HydrophobicContact CG-CD2 4.25Å; R215-Y258 HydrophobicContact CG-CE1 4.32Å; R215-Y258 HydrophobicContact CG-CE2 3.94Å; E227-Y258 HydrophobicContact CG-CD1 4.47Å; E227-Y258 HydrophobicContact CG-CD2 3.72Å; E227-Y258 HydrophobicContact CG-CE2 3.93Å; E227-Y258 HydrophobicContact CG-CG 4.01Å; S256-Y258 VanDerWaalsContact C-N 3.3Å
259L87.6Confident91.1Very high111 Ų11140.2 Ų40.258%0.58121%0.206SC*.PPolyproline II helixtrans-70.6136.9167.5-66.7176.1000109.2L216L216-L259 HydrophobicContact CD1-CD2 4.06Å; L216-L259 HydrophobicContact CD1-CG 4.43Å
260L88.2Confident91.2Very high18 Ų1840.1 Ų40.19%0.09421%0.205CC..PPolyproline II helixtrans-68.8135.7173.5-64.1177.3000109.5G177 F179 M184 V199 N228 Y230G177-L260 WeakPolarHBondContact O-CB 3.48Å; G177-L260 PolarHBondContact O-N 3.34Å; F179-L260 HydrophobicContact CB-CD1 3.7Å; F179-L260 HydrophobicContact CD2-CD1 4.16Å; F179-L260 HydrophobicContact CG-CD1 4.45Å; M184-L260 HydrophobicContact CE-CB 4.32Å; M184-L260 HydrophobicContact SD-CD1 3.92Å; V199-L260 HydrophobicContact CB-CD2 4.17Å; V199-L260 HydrophobicContact CG1-CD1 4.14Å; V199-L260 HydrophobicContact CG1-CD2 4.38Å; V199-L260 HydrophobicContact CG2-CD1 4.05Å; V199-L260 HydrophobicContact CG2-CD2 3.98Å; N228-L260 HydrophobicContact CB-CD2 3.96Å; N228-L260 VanDerWaalsContact OD1-CD2 3.26Å; N228-L260 WeakPolarHBondContact OD1-CD2 3.12Å; Y230-L260 HydrophobicContact CE2-CD1 4.47Å; Y230-L260 WeakPolarHBondContact OH-CD1 3.48Å
261S87.8Confident91.2Very high16 Ų1639.3 Ų39.311%0.11220%0.2CC..PPolyproline II helixtrans-61.9134.8164.551.20000109.6M184 K207M184-S261 WeakPolarHBondContact CE-O 3.19Å; K207-S261 WeakPolarHBondContact CD-OG 3.49Å; K207-S261 WeakPolarHBondContact CE-OG 3.45Å; K207-S261 WeakPolarHBondContact CG-OG 3.45Å
262T89.5Confident91Very high81 Ų8137.5 Ų37.550%0.49719%0.188SC..PPolyproline II helixtrans-60.6144.1172.344.90000110.5D208D208-T262 WeakPolarHBondContact CB-O 3.49Å; D208-T262 PolarHBondContact N-O 2.85Å; D208-T262 VanDerWaalsContact OD2-CB 3.24Å; D208-T262 WeakPolarHBondContact OD2-CB 3.5Å; D208-T262 PolarHBondContact OD2-OG1 3Å
263C91.2Very high90.7Very high9 Ų942.9 Ų42.96%0.06121%0.214CC..EExtended strand (participates in β ladder)trans-106.7121.9170-63.20000107.8T183 M184 C201 I206T183-C263 WeakPolarHBondContact CB-O 3.49Å; T183-C263 WeakPolarHBondContact CG2-O 2.98Å; T183-C263 WeakPolarHBondContact O-CB 3.29Å; T183-C263 PolarHBondContact OG1-O 3.36Å; M184-C263 HydrophobicContact CE-CB 4.42Å; M184-C263 HydrophobicContact CG-CB 4.26Å; C201-C263 WeakPolarHBondContact CA-SG 3.4Å; C201-C263 HydrophobicContact CB-CB 3.83Å; C201-C263 WeakPolarHBondContact CB-SG 3.36Å; C201-C263 WeakPolarHBondContact SG-CB 3.35Å; C201-C263 CovalentContact SG-SG 2.05Å; C201-C263 PolarHBondContact SG-SG 3.29Å; I206-C263 CarbonylContact O-C 3.52Å; I206-C263 VanDerWaalsContact O-CA 3.24Å; I206-C263 WeakPolarHBondContact O-CA 3.17Å
264S91.4Very high90.4Very high47 Ų4748.5 Ų48.533%0.32924%0.243SC..EExtended strand (participates in β ladder)trans-102.5147.7178.6-69.70000110.7T205 I206 D208T205-S264 CarbonylContact C-O 3.46Å; T205-S264 WeakPolarHBondContact CA-O 3.28Å; T205-S264 WeakPolarHBondContact CB-O 3.22Å; I206-S264 PolarHBondContact N-O 2.6Å; I206-S264 PolarHBondContact O-N 2.88Å; D208-S264 VanDerWaalsContact CG-OG 3.29Å; D208-S264 VanDerWaalsContact OD1-CB 3.24Å; D208-S264 WeakPolarHBondContact OD1-CB 3.31Å; D208-S264 PolarHBondContact OD1-OG 3.21Å; D208-S264 PolarHBondContact OD2-OG 2.84Å
265Y91.8Very high90.2Very high86 Ų8646.7 Ų46.734%0.33724%0.235SC..EExtended strand (participates in β ladder)trans-61.7138.3173.4-72.1-77.9000111.2T182 T183 T205 K267 D294T182-Y265 PolarHBondContact O-OH 3.19Å; T183-Y265 HydrophobicContact CG2-CD2 4.47Å; T183-Y265 HydrophobicContact CG2-CE2 3.9Å; T205-Y265 HydrophobicContact CG2-CD1 3.68Å; T205-Y265 HydrophobicContact CG2-CE1 3.84Å; T205-Y265 HydrophobicContact CG2-CG 4.22Å; Y265-K267 PolarHBondContact O-N 3.44Å; Y265-D294 HydrophobicContact CG-CB 4.27Å
266V91.5Very high89.9Confident1 Ų152.5 Ų52.51%0.00626%0.263CS..PPolyproline II helixtrans-60.1135.1167.6173.90000108.6G204 I206 Y295G204-V266 WeakPolarHBondContact O-CB 3.48Å; G204-V266 WeakPolarHBondContact O-CG2 3.34Å; G204-V266 PolarHBondContact O-N 3.34Å; I206-V266 HydrophobicContact CG1-CG2 4.41Å; I206-V266 HydrophobicContact CG2-CG2 3.71Å; V266-Y295 PolarHBondContact O-N 2.67Å
267K91.7Very high90Very high92 Ų9254.8 Ų54.840%0.428%0.275SS..EExtended strand (participates in β ladder)trans-102.9133.9-175.4-57.5-61.1-177.6171.40110.7Y265 I292 Y293 D294 G332Y265-K267 PolarHBondContact O-N 3.44Å; K267-I292 HydrophobicContact CB-CG2 3.84Å; K267-I292 HydrophobicContact CD-CG2 3.82Å; K267-I292 HydrophobicContact CG-CG2 4.09Å; K267-Y293 CarbonylContact C-O 3.58Å; K267-Y293 WeakPolarHBondContact CA-O 3.47Å; K267-D294 WeakPolarHBondContact CD-OD1 3.22Å; K267-D294 WeakPolarHBondContact CE-OD1 3.5Å; K267-D294 VanDerWaalsContact NZ-CG 3.26Å; K267-D294 IonicContact NZ-OD1 3.77Å; K267-D294 PolarHBondContact NZ-OD1 3.08Å; K267-D294 IonicContact NZ-OD2 2.6Å; K267-D294 PolarHBondContact NZ-OD2 3.36Å; K267-G332 PolarHBondContact O-N 3.4Å
268C92.2Very high90.2Very high0 Ų055.4 Ų55.40%028%0.278CS..EExtended strand (participates in β ladder)trans-107.8113.1170.7-64.30000110.3Y293 C322 G332 W334C268-Y293 PolarHBondContact N-O 3.21Å; C268-Y293 PolarHBondContact O-N 2.85Å; C268-C322 HydrophobicContact CB-CB 3.75Å; C268-C322 WeakPolarHBondContact CB-SG 3.38Å; C268-C322 WeakPolarHBondContact SG-CA 3.05Å; C268-C322 WeakPolarHBondContact SG-CB 3.4Å; C268-C322 CovalentContact SG-SG 2.03Å; C268-C322 PolarHBondContact SG-SG 3.03Å; C268-G332 VanDerWaalsContact SG-C 3.51Å; C268-G332 VanDerWaalsContact SG-CA 3.51Å; C268-W334 HydrophobicContact CB-CD2 4.29Å; C268-W334 HydrophobicContact CB-CZ2 3.89Å
269P90.9Very high90.4Very high49 Ų4958.4 Ų58.432%0.31830%0.295SS..EExtended strand (participates in β ladder)trans-75130.9170.630.6-32.3000110.2F271 L291 W334P269-F271 HydrophobicContact CB-CE2 3.81Å; P269-F271 HydrophobicContact CB-CZ 4.04Å; P269-F271 HydrophobicContact CG-CE2 4.14Å; P269-L291 CarbonylContact C-O 3.52Å; P269-L291 WeakPolarHBondContact CA-O 3.49Å; P269-W334 PolarHBondContact O-NE1 3.2Å
270L91.9Very high90.7Very high0 Ų056.6 Ų56.60%029%0.285CS..EExtended strand (participates in β ladder)trans-111.5133.3171.3-175.769.9000108.8P272 M275 P282 S290 L291 Y293 I299 M320 W334L270-P272 HydrophobicContact CD2-CG 4.48Å; L270-P272 HydrophobicContact CG-CG 4.46Å; L270-P272 VanDerWaalsContact O-CD 3.31Å; L270-P272 WeakPolarHBondContact O-CD 3.47Å; L270-M275 HydrophobicContact CD1-CE 4.29Å; L270-M275 HydrophobicContact CD1-SD 3.89Å; L270-M275 HydrophobicContact CG-SD 4.33Å; L270-P282 HydrophobicContact CD2-CG 4.3Å; L270-S290 CarbonylContact O-C 3.58Å; L270-S290 WeakPolarHBondContact O-CA 3.05Å; L270-S290 WeakPolarHBondContact O-CB 3.33Å; L270-L291 HydrophobicContact CB-CB 4.33Å; L270-L291 HydrophobicContact CD2-CD1 4.46Å; L270-L291 PolarHBondContact N-O 2.86Å; L270-L291 PolarHBondContact O-N 3.28Å; L270-Y293 HydrophobicContact CB-CD2 4.33Å; L270-Y293 HydrophobicContact CB-CE2 4.26Å; L270-Y293 HydrophobicContact CD2-CE2 3.96Å; L270-I299 HydrophobicContact CD2-CD1 3.7Å; L270-M320 HydrophobicContact CD1-CE 4.24Å; L270-W334 HydrophobicContact CB-CZ2 3.78Å; L270-W334 HydrophobicContact CD1-CZ2 4.3Å; L270-W334 HydrophobicContact CG-CZ2 4.42Å
271F91.1Very high90.8Very high79 Ų7959.5 Ų59.535%0.34630%0.297SS..  trans-116.284.7179.1-60.1-87.4000109.5P269 E273 L274P269-F271 HydrophobicContact CB-CE2 3.81Å; P269-F271 HydrophobicContact CB-CZ 4.04Å; P269-F271 HydrophobicContact CG-CE2 4.14Å; F271-E273 PolarHBondContact O-N 2.93Å; F271-E273 VanDerWaalsContact O-N 3.11Å; F271-L274 HydrophobicContact CB-CB 4.3Å; F271-L274 HydrophobicContact CB-CD1 3.88Å; F271-L274 HydrophobicContact CB-CG 4.11Å; F271-L274 HydrophobicContact CG-CD1 4.28Å; F271-L274 PolarHBondContact O-N 2.03Å; F271-L274 VanDerWaalsContact O-N 3.08Å
272P89.6Confident90.9Very high4 Ų460 Ų603%0.02630%0.3CS..G310 helixtrans-55.1-29.9-175.3-29.537.4000114.9L270 L274 M275 K281 P282 V284 L291L270-P272 HydrophobicContact CD2-CG 4.48Å; L270-P272 HydrophobicContact CG-CG 4.46Å; L270-P272 VanDerWaalsContact O-CD 3.31Å; L270-P272 WeakPolarHBondContact O-CD 3.47Å; P272-L274 VanDerWaalsContact C-N 3.35Å; P272-L274 PolarHBondContact O-N 2.95Å; P272-M275 WeakPolarHBondContact O-CB 3.4Å; P272-M275 PolarHBondContact O-N 3.43Å; P272-K281 WeakPolarHBondContact O-CD 3.29Å; P272-P282 VanDerWaalsContact CB-O 3.31Å; P272-P282 WeakPolarHBondContact CB-O 3.33Å; P272-P282 HydrophobicContact CG-CB 4.1Å; P272-P282 HydrophobicContact CG-CG 4.48Å; P272-P282 WeakPolarHBondContact CG-O 3.32Å; P272-V284 HydrophobicContact CB-CG2 4.3Å; P272-V284 HydrophobicContact CG-CG2 3.7Å; P272-L291 HydrophobicContact CG-CD1 3.97Å
273E87.5Confident90.9Very high166 Ų16664.2 Ų64.278%0.77631%0.314SS*.G310 helixtrans-65.7-36.6179.2-63.3-168.2163.400112.8F271 M275 K281F271-E273 PolarHBondContact O-N 2.93Å; F271-E273 VanDerWaalsContact O-N 3.11Å; E273-M275 PolarHBondContact O-N 2.71Å; E273-K281 PolarHBondContact O-NZ 3.47Å
274L87.8Confident90.8Very high137 Ų13765.6 Ų65.672%0.71732%0.322SS*.G310 helixtrans-78-8.3178.7-62.1179.6000113.3F271 P272F271-L274 HydrophobicContact CB-CB 4.3Å; F271-L274 HydrophobicContact CB-CD1 3.88Å; F271-L274 HydrophobicContact CB-CG 4.11Å; F271-L274 HydrophobicContact CG-CD1 4.28Å; F271-L274 PolarHBondContact O-N 2.03Å; F271-L274 VanDerWaalsContact O-N 3.08Å; P272-L274 VanDerWaalsContact C-N 3.35Å; P272-L274 PolarHBondContact O-N 2.95Å
275M89.5Confident90.7Very high1 Ų167 Ų671%0.00533%0.33CS..  trans-79.2129.1178.8-5617879.500109.9L270 P272 E273 I278 K281 L301 M320L270-M275 HydrophobicContact CD1-CE 4.29Å; L270-M275 HydrophobicContact CD1-SD 3.89Å; L270-M275 HydrophobicContact CG-SD 4.33Å; P272-M275 WeakPolarHBondContact O-CB 3.4Å; P272-M275 PolarHBondContact O-N 3.43Å; E273-M275 PolarHBondContact O-N 2.71Å; M275-I278 HydrophobicContact CB-CD1 3.87Å; M275-I278 HydrophobicContact CE-CD1 3.21Å; M275-I278 HydrophobicContact SD-CD1 4.17Å; M275-K281 WeakPolarHBondContact O-CE 3.46Å; M275-K281 PolarHBondContact O-NZ 2.77Å; M275-L301 HydrophobicContact CE-CD1 3.41Å; M275-L301 VanDerWaalsContact CE-CD1 3.41Å; M275-L301 HydrophobicContact CE-CD2 4.14Å; M275-L301 HydrophobicContact CE-CG 4.39Å; M275-M320 HydrophobicContact CE-SD 3.95Å
276E88.8Confident90.5Very high145 Ų14570.4 Ų70.468%0.67836%0.36SS*.  trans-104.2158.2176.8-64.3-176.2-179.100110.5I278E276-I278 VanDerWaalsContact C-N 3.32Å; E276-I278 PolarHBondContact O-N 3.25Å
277N92.4Very high90.4Very high49 Ų4974.4 Ų74.426%0.26240%0.401SS..SBendtrans60.734.6172-46.6-52.1000115.2C303 S304 Y307 C342N277-C303 WeakPolarHBondContact O-CA 3.44Å; N277-S304 PolarHBondContact O-N 2.78Å; N277-S304 PolarHBondContact O-OG 3.49Å; N277-Y307 HydrophobicContact CB-CD1 3.63Å; N277-Y307 HydrophobicContact CB-CD2 3.74Å; N277-Y307 HydrophobicContact CB-CE1 3.79Å; N277-Y307 HydrophobicContact CB-CE2 3.86Å; N277-Y307 HydrophobicContact CB-CG 3.63Å; N277-Y307 VanDerWaalsContact ND2-CE1 3.27Å; N277-Y307 WeakPolarHBondContact ND2-CE1 3.45Å; N277-Y307 WeakPolarHBondContact OD1-CE2 3.31Å; N277-Y307 PolarHBondContact OD1-OH 3.29Å; N277-Y307 VanDerWaalsContact OD1-OH 3.13Å; N277-C342 HydrophobicContact CB-CB 4.49Å
278I94Very high90.2Very high13 Ų1372.2 Ų72.27%0.06740%0.397CS..BIsolated β-bridgetrans-126.6133.5178-64.4176.5000109.8M275 E276 N280 K281 L301 S304 C342M275-I278 HydrophobicContact CB-CD1 3.87Å; M275-I278 HydrophobicContact CE-CD1 3.21Å; M275-I278 HydrophobicContact SD-CD1 4.17Å; E276-I278 VanDerWaalsContact C-N 3.32Å; E276-I278 PolarHBondContact O-N 3.25Å; I278-N280 WeakPolarHBondContact CG2-OD1 3.46Å; I278-K281 HydrophobicContact CB-CG 4.34Å; I278-K281 HydrophobicContact CG2-CG 4.18Å; I278-L301 HydrophobicContact CD1-CB 4.28Å; I278-L301 HydrophobicContact CD1-CD1 3.97Å; I278-L301 HydrophobicContact CD1-CD2 4.29Å; I278-L301 HydrophobicContact CD1-CG 4.39Å; I278-L301 HydrophobicContact CG2-CB 4.36Å; I278-L301 HydrophobicContact CG2-CD2 4.24Å; I278-S304 PolarHBondContact N-OG 3.13Å; I278-C342 HydrophobicContact CG1-CB 4.48Å
279E92.7Very high89.9Confident123 Ų12378.7 Ų78.758%0.57543%0.432SS*.SBendtrans-85.3-40.1178.9-66.8-178.6175.200112.6K281 Q302E279-K281 PolarHBondContact O-N 2.56Å; E279-Q302 HydrophobicContact CB-CG 4.33Å; E279-Q302 PolarHBondContact N-O 3.2Å
280N92.9Very high89.8Confident72 Ų7277.9 Ų77.939%0.38543%0.428SS..SBendtrans-101.853.4-174.671.6-27000112.5I278 P282 T300 L301 Q302I278-N280 WeakPolarHBondContact CG2-OD1 3.46Å; N280-P282 WeakPolarHBondContact O-CD 3.24Å; N280-T300 PolarHBondContact ND2-O 3.46Å; N280-L301 WeakPolarHBondContact OD1-CA 3.43Å; N280-Q302 HydrophobicContact CB-CB 4.26Å; N280-Q302 PolarHBondContact ND2-N 2.77Å; N280-Q302 WeakPolarHBondContact OD1-CB 3.32Å; N280-Q302 PolarHBondContact OD1-N 2.87Å
281K90.9Very high89.8Confident80 Ų8079.2 Ų79.235%0.34844%0.435SS..PPolyproline II helixtrans-55.2126.7177.1-68.2-175.4175-160.10110.9P272 E273 M275 I278 E279P272-K281 WeakPolarHBondContact O-CD 3.29Å; E273-K281 PolarHBondContact O-NZ 3.47Å; M275-K281 WeakPolarHBondContact O-CE 3.46Å; M275-K281 PolarHBondContact O-NZ 2.77Å; I278-K281 HydrophobicContact CB-CG 4.34Å; I278-K281 HydrophobicContact CG2-CG 4.18Å; E279-K281 PolarHBondContact O-N 2.56Å
282P89.5Confident89.8Confident27 Ų2780.8 Ų80.818%0.17545%0.445CS..PPolyproline II helixtrans-58.6140.9175.5-25.535000111.6L270 P272 N280 L291 I299 L301L270-P282 HydrophobicContact CD2-CG 4.3Å; P272-P282 VanDerWaalsContact CB-O 3.31Å; P272-P282 WeakPolarHBondContact CB-O 3.33Å; P272-P282 HydrophobicContact CG-CB 4.1Å; P272-P282 HydrophobicContact CG-CG 4.48Å; P272-P282 WeakPolarHBondContact CG-O 3.32Å; N280-P282 WeakPolarHBondContact O-CD 3.24Å; P282-L291 HydrophobicContact CB-CD1 3.45Å; P282-L291 VanDerWaalsContact CB-CD1 3.45Å; P282-L291 HydrophobicContact CG-CD1 4.43Å; P282-I299 HydrophobicContact CB-CD1 4.41Å; P282-I299 HydrophobicContact CG-CD1 3.41Å; P282-I299 VanDerWaalsContact CG-CD1 3.41Å; P282-L301 HydrophobicContact CG-CD2 4.3Å
283Q89.4Confident90Very high169 Ų16982.9 Ų82.979%0.7945%0.453SS*.PPolyproline II helixtrans-80.6130.6177-63.2-64.8-4300109.9
284V89.8Confident90.3Very high38 Ų3876.9 Ų76.923%0.2343%0.426CS..PPolyproline II helixtrans-88.7138.4178-171.20000109.4P272 S288 L291P272-V284 HydrophobicContact CB-CG2 4.3Å; P272-V284 HydrophobicContact CG-CG2 3.7Å; V284-S288 WeakPolarHBondContact CG1-O 3.34Å; V284-S288 WeakPolarHBondContact CG1-OG 3.05Å; V284-L291 HydrophobicContact CG2-CG 4.5Å
285P88.7Confident90.5Very high75 Ų7574.4 Ų74.449%0.48741%0.408SS..PPolyproline II helixtrans-58.5146.5175.9-23.431.7000112.7G287 S288 L291P285-G287 PolarHBondContact O-N 3.08Å; P285-S288 WeakPolarHBondContact CD-OG 3.4Å; P285-S288 PolarHBondContact O-N 3.49Å; P285-S288 VanDerWaalsContact O-N 3.08Å; P285-S288 PolarHBondContact O-OG 3.49Å; P285-L291 HydrophobicContact CG-CD2 4.39Å
286V87.5Confident90.6Very high159 Ų15976.6 Ų76.696%0.96443%0.431SS*.THydrogen-bonded Turntrans-58.8124.3178.7-176.90000110.1
287G89.6Confident90.9Very high85 Ų8574 Ų7488%0.87642%0.419SS*.THydrogen-bonded Turntrans89.79.8-178.900000114.9P285P285-G287 PolarHBondContact O-N 3.08Å
288S88.3Confident91Very high45 Ų4576.5 Ų76.532%0.31543%0.433SS..  trans-126.9150.5171.5590000110.8V284 P285V284-S288 WeakPolarHBondContact CG1-O 3.34Å; V284-S288 WeakPolarHBondContact CG1-OG 3.05Å; P285-S288 WeakPolarHBondContact CD-OG 3.4Å; P285-S288 PolarHBondContact O-N 3.49Å; P285-S288 VanDerWaalsContact O-N 3.08Å; P285-S288 PolarHBondContact O-OG 3.49Å
289D86Confident90.9Very high136 Ų13676.7 Ų76.773%0.72743%0.434SS*.SBendtrans-100.7-7.9178.6-57.6-31.6000112.3
290S88.8Confident91Very high33 Ų3374.2 Ų74.223%0.23143%0.427CS..  trans-147149.2-172.666.70000112.9L270L270-S290 CarbonylContact O-C 3.58Å; L270-S290 WeakPolarHBondContact O-CA 3.05Å; L270-S290 WeakPolarHBondContact O-CB 3.33Å
291L91.2Very high91.1Very high28 Ų2870.9 Ų70.915%0.14741%0.409CS..EExtended strand (participates in β ladder)trans-90.5142.7165.4-66.5165.2000109.5P269 L270 P272 P282 V284 P285 Y293P269-L291 CarbonylContact C-O 3.52Å; P269-L291 WeakPolarHBondContact CA-O 3.49Å; L270-L291 HydrophobicContact CB-CB 4.33Å; L270-L291 HydrophobicContact CD2-CD1 4.46Å; L270-L291 PolarHBondContact N-O 2.86Å; L270-L291 PolarHBondContact O-N 3.28Å; P272-L291 HydrophobicContact CG-CD1 3.97Å; P282-L291 HydrophobicContact CB-CD1 3.45Å; P282-L291 VanDerWaalsContact CB-CD1 3.45Å; P282-L291 HydrophobicContact CG-CD1 4.43Å; V284-L291 HydrophobicContact CG2-CG 4.5Å; P285-L291 HydrophobicContact CG-CD2 4.39Å; L291-Y293 HydrophobicContact CB-CD2 4.23Å; L291-Y293 HydrophobicContact CB-CE2 3.64Å; L291-Y293 HydrophobicContact CD1-CE2 4.3Å
292I91.6Very high91.3Very high112 Ų11269.6 Ų69.657%0.57440%0.404SS*.EExtended strand (participates in β ladder)trans-112.8122.3179.6-58.3175.6000108.4K267K267-I292 HydrophobicContact CB-CG2 3.84Å; K267-I292 HydrophobicContact CD-CG2 3.82Å; K267-I292 HydrophobicContact CG-CG2 4.09Å
293Y93.3Very high91.7Very high47 Ų4768.4 Ų68.418%0.18440%0.396CS..EExtended strand (participates in β ladder)trans-112.6150176.4-71.5-99.4000110.8K267 C268 L270 L291 Q297 W334K267-Y293 CarbonylContact C-O 3.58Å; K267-Y293 WeakPolarHBondContact CA-O 3.47Å; C268-Y293 PolarHBondContact N-O 3.21Å; C268-Y293 PolarHBondContact O-N 2.85Å; L270-Y293 HydrophobicContact CB-CD2 4.33Å; L270-Y293 HydrophobicContact CB-CE2 4.26Å; L270-Y293 HydrophobicContact CD2-CE2 3.96Å; L291-Y293 HydrophobicContact CB-CD2 4.23Å; L291-Y293 HydrophobicContact CB-CE2 3.64Å; L291-Y293 HydrophobicContact CD1-CE2 4.3Å; Y293-Q297 HydrophobicContact CD1-CB 4.06Å; Y293-W334 HydrophobicContact CD1-CH2 4.06Å; Y293-W334 AromaticContact CD2-CH2 3.58Å; Y293-W334 HydrophobicContact CD2-CH2 3.58Å; Y293-W334 AromaticContact CD2-CZ2 3.47Å; Y293-W334 HydrophobicContact CD2-CZ2 3.47Å; Y293-W334 VanDerWaalsContact CD2-CZ2 3.47Å; Y293-W334 HydrophobicContact CE2-CH2 4.19Å; Y293-W334 HydrophobicContact CE2-CZ2 4.21Å; Y293-W334 AromaticContact CG-CH2 3.49Å; Y293-W334 HydrophobicContact CG-CH2 3.49Å; Y293-W334 VanDerWaalsContact CG-CH2 3.49Å; Y293-W334 AromaticContact CG-CZ2 3.77Å; Y293-W334 HydrophobicContact CG-CZ2 3.77Å
294D93Very high91.9Very high40 Ų4061.7 Ų61.721%0.21437%0.368CS..EExtended strand (participates in β ladder)trans-90.5150.6176.1-702.7000110.1Y265 K267 G296 Q297Y265-D294 HydrophobicContact CG-CB 4.27Å; K267-D294 WeakPolarHBondContact CD-OD1 3.22Å; K267-D294 WeakPolarHBondContact CE-OD1 3.5Å; K267-D294 VanDerWaalsContact NZ-CG 3.26Å; K267-D294 IonicContact NZ-OD1 3.77Å; K267-D294 PolarHBondContact NZ-OD1 3.08Å; K267-D294 IonicContact NZ-OD2 2.6Å; K267-D294 PolarHBondContact NZ-OD2 3.36Å; D294-G296 PolarHBondContact O-N 3.47Å; D294-Q297 HydrophobicContact CB-CG 4.31Å; D294-Q297 WeakPolarHBondContact O-CB 3.36Å; D294-Q297 WeakPolarHBondContact O-CG 3.37Å; D294-Q297 PolarHBondContact O-N 3.27Å
295Y92.3Very high92.1Very high85 Ų8568.3 Ų68.333%0.33339%0.389SS..THydrogen-bonded Turntrans-45.4134.4174.7174.5-93.3000112.7V266 Q297 C322 H324V266-Y295 PolarHBondContact O-N 2.67Å; Y295-Q297 PolarHBondContact O-N 2.67Å; Y295-C322 WeakPolarHBondContact CD2-O 3.14Å; Y295-H324 HydrophobicContact CD2-CB 3.73Å; Y295-H324 HydrophobicContact CE2-CB 3.68Å
296G91.8Very high92.4Very high48 Ų4864.7 Ų64.750%0.49537%0.366SS..THydrogen-bonded Turntrans82.4-11.8-178.500000114.7D294 C322D294-G296 PolarHBondContact O-N 3.47Å; G296-C322 PolarHBondContact N-O 3.05Å
297Q94.3Very high92.8Very high89 Ų8958.2 Ų58.242%0.41632%0.324SS..  trans-69.8146.2170.3-65.1-175.9-26.500110.5Y293 D294 Y295 C322Y293-Q297 HydrophobicContact CD1-CB 4.06Å; D294-Q297 HydrophobicContact CB-CG 4.31Å; D294-Q297 WeakPolarHBondContact O-CB 3.36Å; D294-Q297 WeakPolarHBondContact O-CG 3.37Å; D294-Q297 PolarHBondContact O-N 3.27Å; Y295-Q297 PolarHBondContact O-N 2.67Å; Q297-C322 PolarHBondContact O-N 3.35Å
298N94.5Very high93.1Very high103 Ų10354.4 Ų54.455%0.55128%0.284SS*.EExtended strand (participates in β ladder)trans-123.8158.417963.75.5000111.7T319 M320 V321N298-T319 HydrophobicContact CB-CG2 4.13Å; N298-M320 CarbonylContact C-O 3.59Å; N298-M320 WeakPolarHBondContact CA-O 3.45Å; N298-M320 WeakPolarHBondContact CB-O 3.49Å; N298-V321 HydrophobicContact CB-CG2 3.99Å
299I93.6Very high93.4Very high17 Ų1752.5 Ų52.59%0.08727%0.27CS..EExtended strand (participates in β ladder)trans-133.2138.2175.8-170.8170000109.6L270 P282 L301 T319 M320 W334L270-I299 HydrophobicContact CD2-CD1 3.7Å; P282-I299 HydrophobicContact CB-CD1 4.41Å; P282-I299 HydrophobicContact CG-CD1 3.41Å; P282-I299 VanDerWaalsContact CG-CD1 3.41Å; I299-L301 HydrophobicContact CD1-CD2 4.17Å; I299-L301 HydrophobicContact CG1-CD2 4.27Å; I299-L301 HydrophobicContact CG1-CG 4.46Å; I299-L301 HydrophobicContact CG2-CD1 4.41Å; I299-T319 VanDerWaalsContact O-CA 3.32Å; I299-T319 WeakPolarHBondContact O-CA 3.39Å; I299-M320 HydrophobicContact CG2-CB 3.88Å; I299-M320 PolarHBondContact N-O 3.08Å; I299-M320 PolarHBondContact O-N 2.91Å; I299-W334 HydrophobicContact CG2-CH2 4.2Å; I299-W334 HydrophobicContact CG2-CZ3 3.86Å
300T94.5Very high93.8Very high71 Ų7150.9 Ų50.944%0.43626%0.257SS..EExtended strand (participates in β ladder)trans-108126.5177.7-57.40000110N280 L317 A318N280-T300 PolarHBondContact ND2-O 3.46Å; T300-L317 HydrophobicContact CG2-CB 4.41Å; T300-L317 HydrophobicContact CG2-CD2 4.05Å; T300-A318 CarbonylContact C-O 3.54Å; T300-A318 WeakPolarHBondContact CA-O 3.32Å
301L94.8Very high94Very high1 Ų154.3 Ų54.31%0.00527%0.27CS..EExtended strand (participates in β ladder)trans-122139.7-173.1-59.1158.6000108.9M275 I278 N280 P282 I299 L317 A318 M320 A341M275-L301 HydrophobicContact CE-CD1 3.41Å; M275-L301 VanDerWaalsContact CE-CD1 3.41Å; M275-L301 HydrophobicContact CE-CD2 4.14Å; M275-L301 HydrophobicContact CE-CG 4.39Å; I278-L301 HydrophobicContact CD1-CB 4.28Å; I278-L301 HydrophobicContact CD1-CD1 3.97Å; I278-L301 HydrophobicContact CD1-CD2 4.29Å; I278-L301 HydrophobicContact CD1-CG 4.39Å; I278-L301 HydrophobicContact CG2-CB 4.36Å; I278-L301 HydrophobicContact CG2-CD2 4.24Å; N280-L301 WeakPolarHBondContact OD1-CA 3.43Å; P282-L301 HydrophobicContact CG-CD2 4.3Å; I299-L301 HydrophobicContact CD1-CD2 4.17Å; I299-L301 HydrophobicContact CG1-CD2 4.27Å; I299-L301 HydrophobicContact CG1-CG 4.46Å; I299-L301 HydrophobicContact CG2-CD1 4.41Å; L301-L317 CarbonylContact O-C 3.5Å; L301-L317 WeakPolarHBondContact O-CA 3.39Å; L301-A318 HydrophobicContact CB-CB 4.46Å; L301-A318 PolarHBondContact N-O 3.11Å; L301-A318 PolarHBondContact O-N 2.93Å; L301-M320 HydrophobicContact CD1-CG 4.15Å; L301-M320 HydrophobicContact CD1-SD 3.32Å; L301-M320 WeakPolarHBondContact CD1-SD 3.49Å; L301-A341 HydrophobicContact CD1-CB 4.25Å
302Q95.8Very high94.1Very high54 Ų5456.7 Ų56.725%0.25228%0.282SS..EExtended strand (participates in β ladder)trans-97.2109.6175.9178.363.729.500107.7E279 N280 T316E279-Q302 HydrophobicContact CB-CG 4.33Å; E279-Q302 PolarHBondContact N-O 3.2Å; N280-Q302 HydrophobicContact CB-CB 4.26Å; N280-Q302 PolarHBondContact ND2-N 2.77Å; N280-Q302 WeakPolarHBondContact OD1-CB 3.32Å; N280-Q302 PolarHBondContact OD1-N 2.87Å; Q302-T316 PolarHBondContact NE2-OG1 2.67Å; Q302-T316 VanDerWaalsContact NE2-OG1 3.14Å
303C96.2Very high94.2Very high1 Ų154.6 Ų54.61%0.00728%0.276CS..BIsolated β-bridgetrans-66144176.3-59.20000110.8N277 Y307 T316 C342N277-C303 WeakPolarHBondContact O-CA 3.44Å; C303-Y307 WeakPolarHBondContact CB-O 3.45Å; C303-T316 WeakPolarHBondContact CB-O 3.41Å; C303-T316 PolarHBondContact N-O 3.41Å; C303-T316 PolarHBondContact SG-O 2.87Å; C303-C342 WeakPolarHBondContact CA-SG 3.24Å; C303-C342 HydrophobicContact CB-CB 3.77Å; C303-C342 WeakPolarHBondContact CB-SG 3.35Å; C303-C342 VanDerWaalsContact SG-CA 3.59Å; C303-C342 WeakPolarHBondContact SG-CB 3.45Å; C303-C342 CovalentContact SG-SG 2.05Å; C303-C342 PolarHBondContact SG-SG 2.81Å
304S95.1Very high94.2Very high29 Ų2958.5 Ų58.520%0.20330%0.3CS..PPolyproline II helixtrans-65.4156.9174-60.20000111.8N277 I278 G306 Y307N277-S304 PolarHBondContact O-N 2.78Å; N277-S304 PolarHBondContact O-OG 3.49Å; I278-S304 PolarHBondContact N-OG 3.13Å; S304-G306 PolarHBondContact O-N 2.91Å; S304-Y307 WeakPolarHBondContact O-CB 3Å; S304-Y307 PolarHBondContact O-N 3.22Å
305R93.9Very high94.4Very high176 Ų17658 Ų5866%0.66430%0.3SS*.THydrogen-bonded Turntrans-48.1126.1174.9-177.2177.9179163.81.2112.4L412R305-L412 HydrophobicContact CG-CD1 3.91Å
306G94.1Very high94.5Very high0 Ų055.4 Ų55.40%029%0.293CS..THydrogen-bonded Turntrans92.80.6-176.700000114.3S304 V345S304-G306 PolarHBondContact O-N 2.91Å; G306-V345 PolarHBondContact O-N 3.47Å
307Y95.7Very high94.7Very high23 Ų2357.2 Ų57.29%0.0929%0.291CS..EExtended strand (participates in β ladder)trans-125.8148177.5-61.3-97.7000111.2N277 C303 S304 I343 A344N277-Y307 HydrophobicContact CB-CD1 3.63Å; N277-Y307 HydrophobicContact CB-CD2 3.74Å; N277-Y307 HydrophobicContact CB-CE1 3.79Å; N277-Y307 HydrophobicContact CB-CE2 3.86Å; N277-Y307 HydrophobicContact CB-CG 3.63Å; N277-Y307 VanDerWaalsContact ND2-CE1 3.27Å; N277-Y307 WeakPolarHBondContact ND2-CE1 3.45Å; N277-Y307 WeakPolarHBondContact OD1-CE2 3.31Å; N277-Y307 PolarHBondContact OD1-OH 3.29Å; N277-Y307 VanDerWaalsContact OD1-OH 3.13Å; C303-Y307 WeakPolarHBondContact CB-O 3.45Å; S304-Y307 WeakPolarHBondContact O-CB 3Å; S304-Y307 PolarHBondContact O-N 3.22Å; Y307-I343 CarbonylContact C-O 3.44Å; Y307-I343 WeakPolarHBondContact CA-O 3.24Å; Y307-A344 HydrophobicContact CD1-CB 4.18Å; Y307-A344 HydrophobicContact CE1-CB 3.99Å
308V96.4Very high94.8Very high4 Ų453 Ų532%0.02427%0.271CS..EExtended strand (participates in β ladder)trans-136.9165.1-176.1-70.20000110.7F310 P313 S315 C342 I343 V345 T418V308-F310 PolarHBondContact O-N 3.25Å; V308-P313 WeakPolarHBondContact CG1-O 3.39Å; V308-P313 HydrophobicContact CG2-CB 4.25Å; V308-S315 WeakPolarHBondContact CA-O 3.33Å; V308-S315 WeakPolarHBondContact CB-O 3.07Å; V308-C342 CarbonylContact O-C 3.54Å; V308-C342 WeakPolarHBondContact O-CA 3.11Å; V308-I343 HydrophobicContact CG2-CG1 4.24Å; V308-I343 PolarHBondContact N-O 3.1Å; V308-I343 PolarHBondContact O-N 2.88Å; V308-V345 HydrophobicContact CB-CG2 4.45Å; V308-V345 HydrophobicContact CG1-CG2 3.58Å; V308-V345 HydrophobicContact CG2-CG2 4.14Å; V308-T418 HydrophobicContact CG1-CG2 3.79Å
309S95.4Very high94.8Very high5 Ų550.2 Ų50.24%0.03526%0.258CS..EExtended strand (participates in β ladder)trans-64132177.4169.80000111.6Q311 N312 S315 L317S309-Q311 VanDerWaalsContact C-N 3.29Å; S309-Q311 PolarHBondContact O-N 3.05Å; S309-Q311 PolarHBondContact OG-N 3.3Å; S309-N312 WeakPolarHBondContact CB-O 3.41Å; S309-N312 CarbonylContact O-C 3.5Å; S309-N312 PolarHBondContact O-N 2.87Å; S309-N312 PolarHBondContact OG-N 3.36Å; S309-S315 PolarHBondContact N-O 2.81Å; S309-L317 VanDerWaalsContact CB-O 3.29Å; S309-L317 WeakPolarHBondContact CB-O 3.4Å
310F94.1Very high94.8Very high102 Ų10249.4 Ų49.445%0.44725%0.254SS..SBendtrans-59.3-39.6174.1171-97.5000113.1V308 P336 Q340 A341 I343V308-F310 PolarHBondContact O-N 3.25Å; F310-P336 HydrophobicContact CD1-CB 3.98Å; F310-P336 HydrophobicContact CD1-CG 4.47Å; F310-Q340 WeakPolarHBondContact CB-O 3.43Å; F310-A341 PolarHBondContact N-O 3.05Å; F310-I343 HydrophobicContact CB-CD1 4.48Å; F310-I343 HydrophobicContact CB-CG1 4.48Å; F310-I343 HydrophobicContact CB-CG2 4.22Å; F310-I343 HydrophobicContact CD2-CD1 4.25Å; F310-I343 HydrophobicContact CD2-CG2 4.14Å
311Q92.4Very high94.8Very high106 Ų10648.4 Ų48.450%0.49525%0.247SC..SBendtrans-75.6-27.6179.5-66.5180-19.200112.6S309 T319S309-Q311 VanDerWaalsContact C-N 3.29Å; S309-Q311 PolarHBondContact O-N 3.05Å; S309-Q311 PolarHBondContact OG-N 3.3Å; Q311-T319 PolarHBondContact OE1-O 3.24Å
312N94.4Very high94.8Very high77 Ų7748.3 Ų48.341%0.41225%0.247SC..  trans-142.994.5179.2-176.71.6000111S309 N314 S315S309-N312 WeakPolarHBondContact CB-O 3.41Å; S309-N312 CarbonylContact O-C 3.5Å; S309-N312 PolarHBondContact O-N 2.87Å; S309-N312 PolarHBondContact OG-N 3.36Å; N312-N314 PolarHBondContact O-N 3.27Å; N312-N314 PolarHBondContact OD1-N 2.97Å; N312-S315 PolarHBondContact O-N 2.92Å
313P92.8Very high94.6Very high69 Ų6947.1 Ų47.145%0.44825%0.246SC..THydrogen-bonded Turntrans-66.8-9.7-175.527.4-35.1000113.9V308 S315V308-P313 WeakPolarHBondContact CG1-O 3.39Å; V308-P313 HydrophobicContact CG2-CB 4.25Å; P313-S315 VanDerWaalsContact C-N 3.28Å
314N94.2Very high94.1Very high129 Ų12948.8 Ų48.869%0.6925%0.254SS*.THydrogen-bonded Turntrans-88.15.5174.9-61-26.1000112.9N312N312-N314 PolarHBondContact O-N 3.27Å; N312-N314 PolarHBondContact OD1-N 2.97Å
315S95.9Very high93.2Very high29 Ų2951 Ų5120%0.20327%0.274CS..  trans-129.1136.7-176.4177.50000111.1V308 S309 N312 P313 L317V308-S315 WeakPolarHBondContact CA-O 3.33Å; V308-S315 WeakPolarHBondContact CB-O 3.07Å; S309-S315 PolarHBondContact N-O 2.81Å; N312-S315 PolarHBondContact O-N 2.92Å; P313-S315 VanDerWaalsContact C-N 3.28Å; S315-L317 VanDerWaalsContact C-N 3.25Å; S315-L317 WeakPolarHBondContact OG-CB 3.47Å; S315-L317 PolarHBondContact OG-N 3.28Å; S315-L317 PolarHBondContact OG-O 2.7Å; S315-L317 VanDerWaalsContact OG-O 3.11Å
316T95.2Very high92.1Very high31 Ų3144.8 Ų44.819%0.1926%0.257CS..SBendtrans-80.7-8.4167.358.20000112.6Q302 C303 N417 T418Q302-T316 PolarHBondContact NE2-OG1 2.67Å; Q302-T316 VanDerWaalsContact NE2-OG1 3.14Å; C303-T316 WeakPolarHBondContact CB-O 3.41Å; C303-T316 PolarHBondContact N-O 3.41Å; C303-T316 PolarHBondContact SG-O 2.87Å; T316-N417 HydrophobicContact CG2-CB 3.96Å; T316-T418 HydrophobicContact CG2-CG2 4.22Å
317L96.1Very high90.7Very high86 Ų8650.8 Ų50.845%0.4529%0.294SS..EExtended strand (participates in β ladder)trans-91.8113.8175.6-65.7169000109.4T300 L301 S309 S315T300-L317 HydrophobicContact CG2-CB 4.41Å; T300-L317 HydrophobicContact CG2-CD2 4.05Å; L301-L317 CarbonylContact O-C 3.5Å; L301-L317 WeakPolarHBondContact O-CA 3.39Å; S309-L317 VanDerWaalsContact CB-O 3.29Å; S309-L317 WeakPolarHBondContact CB-O 3.4Å; S315-L317 VanDerWaalsContact C-N 3.25Å; S315-L317 WeakPolarHBondContact OG-CB 3.47Å; S315-L317 PolarHBondContact OG-N 3.28Å; S315-L317 PolarHBondContact OG-O 2.7Å; S315-L317 VanDerWaalsContact OG-O 3.11Å
318A95Very high89.2Confident1 Ų154.6 Ų54.61%0.00832%0.32CS..EExtended strand (participates in β ladder)trans-96.5139.4171.700000109.9T300 L301 A341T300-A318 CarbonylContact C-O 3.54Å; T300-A318 WeakPolarHBondContact CA-O 3.32Å; L301-A318 HydrophobicContact CB-CB 4.46Å; L301-A318 PolarHBondContact N-O 3.11Å; L301-A318 PolarHBondContact O-N 2.93Å; A318-A341 HydrophobicContact CB-CB 4.38Å; A318-A341 VanDerWaalsContact CB-O 3.24Å; A318-A341 WeakPolarHBondContact CB-O 3.36Å
319T94.6Very high87.9Confident43 Ų4360.3 Ų60.326%0.26435%0.345SS..EExtended strand (participates in β ladder)trans-119.9129.9173.9-59.50000108.5N298 I299 Q311 P336N298-T319 HydrophobicContact CB-CG2 4.13Å; I299-T319 VanDerWaalsContact O-CA 3.32Å; I299-T319 WeakPolarHBondContact O-CA 3.39Å; Q311-T319 PolarHBondContact OE1-O 3.24Å; T319-P336 WeakPolarHBondContact O-CD 3.41Å
320M93.9Very high86.9Confident0 Ų065.7 Ų65.70%037%0.373CS..EExtended strand (participates in β ladder)trans-114.3143.4173-62163.959.700109.4L270 M275 N298 I299 L301 W334 D335 P336 N338 A341L270-M320 HydrophobicContact CD1-CE 4.24Å; M275-M320 HydrophobicContact CE-SD 3.95Å; N298-M320 CarbonylContact C-O 3.59Å; N298-M320 WeakPolarHBondContact CA-O 3.45Å; N298-M320 WeakPolarHBondContact CB-O 3.49Å; I299-M320 HydrophobicContact CG2-CB 3.88Å; I299-M320 PolarHBondContact N-O 3.08Å; I299-M320 PolarHBondContact O-N 2.91Å; L301-M320 HydrophobicContact CD1-CG 4.15Å; L301-M320 HydrophobicContact CD1-SD 3.32Å; L301-M320 WeakPolarHBondContact CD1-SD 3.49Å; M320-W334 HydrophobicContact CB-CE3 3.83Å; M320-W334 HydrophobicContact CB-CZ3 4.29Å; M320-W334 HydrophobicContact CE-CB 3.52Å; M320-W334 HydrophobicContact CE-CD2 3.89Å; M320-W334 HydrophobicContact CE-CE3 4.04Å; M320-W334 HydrophobicContact CE-CG 3.69Å; M320-D335 CarbonylContact C-O 3.55Å; M320-D335 WeakPolarHBondContact CA-O 3.12Å; M320-P336 HydrophobicContact CG-CG 4.2Å; M320-N338 HydrophobicContact CE-CB 4.35Å; M320-N338 WeakPolarHBondContact CE-OD1 3.2Å; M320-A341 HydrophobicContact CG-CB 3.91Å; M320-A341 HydrophobicContact SD-CB 3.52Å; M320-A341 VanDerWaalsContact SD-CB 3.52Å
321V94.6Very high86.3Confident50 Ų5066.9 Ų66.930%0.30338%0.384SS..EExtended strand (participates in β ladder)trans-120.1137.2178.9-175.20000109.2N298 A323 D335N298-V321 HydrophobicContact CB-CG2 3.99Å; V321-A323 PolarHBondContact O-N 2.88Å; V321-A323 VanDerWaalsContact O-N 3.11Å; V321-D335 PolarHBondContact N-O 3.5Å; V321-D335 PolarHBondContact O-N 3.26Å
322C94.3Very high86.1Confident0 Ų062.5 Ų62.50%037%0.366CS..EExtended strand (participates in β ladder)trans-72.8101.4169.7177.50000109C268 Y295 G296 Q297 W334C268-C322 HydrophobicContact CB-CB 3.75Å; C268-C322 WeakPolarHBondContact CB-SG 3.38Å; C268-C322 WeakPolarHBondContact SG-CA 3.05Å; C268-C322 WeakPolarHBondContact SG-CB 3.4Å; C268-C322 CovalentContact SG-SG 2.03Å; C268-C322 PolarHBondContact SG-SG 3.03Å; Y295-C322 WeakPolarHBondContact CD2-O 3.14Å; G296-C322 PolarHBondContact N-O 3.05Å; Q297-C322 PolarHBondContact O-N 3.35Å; C322-W334 HydrophobicContact CB-CE3 4.5Å; C322-W334 HydrophobicContact CB-CH2 4.42Å; C322-W334 HydrophobicContact CB-CZ3 4.24Å
323A91.6Very high85.9Confident29 Ų2962.9 Ų62.924%0.2437%0.368CS..EExtended strand (participates in β ladder)trans-101.5174.4179.900000111.2V321 G332 L333 D335V321-A323 PolarHBondContact O-N 2.88Å; V321-A323 VanDerWaalsContact O-N 3.11Å; A323-G332 WeakPolarHBondContact O-CA 3.34Å; A323-L333 CarbonylContact C-O 3.59Å; A323-L333 WeakPolarHBondContact CA-O 3.44Å; A323-L333 PolarHBondContact N-O 3.2Å; A323-L333 PolarHBondContact O-N 3.36Å; A323-D335 HydrophobicContact CB-CB 4.1Å
324H87.5Confident85.9Confident36 Ų3660 Ų6017%0.16735%0.348CS..  trans-137.3115.3179.2-174.2-149.3000109.5Y295 S326 F329Y295-H324 HydrophobicContact CD2-CB 3.73Å; Y295-H324 HydrophobicContact CE2-CB 3.68Å; H324-S326 PolarHBondContact CE1-O 2.97Å; H324-S326 PolarHBondContact NE2-O 3.07Å; H324-S326 PolarHBondContact O-N 3.24Å; H324-F329 PolarHBondContact NE2-O 3.26Å
325A74.6Confident85.8Confident76 Ų7657.9 Ų57.963%0.62834%0.337SS*.SBendtrans-68.5-34.3-170.600000113.5
326S71.8Confident85.6Confident44 Ų4456.7 Ų56.731%0.30833%0.329SS..  trans-168.6153179.4165.30000110.5H324 T328 F329H324-S326 PolarHBondContact CE1-O 2.97Å; H324-S326 PolarHBondContact NE2-O 3.07Å; H324-S326 PolarHBondContact O-N 3.24Å; S326-T328 PolarHBondContact O-N 2.94Å; S326-T328 PolarHBondContact OG-N 3.11Å; S326-T328 PolarHBondContact OG-OG1 3.28Å; S326-F329 PolarHBondContact O-N 3.27Å
327T65.2Low85.3Confident127 Ų12758.6 Ų58.678%0.77934%0.335SS*.THydrogen-bonded Turntrans-57-14.417455.50000114.2
328T64.5Low84.8Confident102 Ų10256.6 Ų56.663%0.62633%0.325SS*.THydrogen-bonded Turntrans-83.5-20.1177.755.20000114.3S326S326-T328 PolarHBondContact O-N 2.94Å; S326-T328 PolarHBondContact OG-N 3.11Å; S326-T328 PolarHBondContact OG-OG1 3.28Å
329F67.8Low84.3Confident124 Ų12464 Ų6454%0.54435%0.354SS..  trans-96134-178.6-69.3-77.9000110.2H324 S326 L331H324-F329 PolarHBondContact NE2-O 3.26Å; S326-F329 PolarHBondContact O-N 3.27Å; F329-L331 VanDerWaalsContact C-N 3.3Å
330N74.6Confident84.1Confident118 Ų11865 Ų6563%0.63136%0.356SS*.SBendtrans-85.7-6.1-179.9-62.5-13.7000113I206I206-N330 HydrophobicContact CD1-CB 4.41Å
331L81.9Confident84.1Confident128 Ų12865 Ų6567%0.6736%0.356SS*.SBendtrans-113.9141.2-176.2-67.9173.7000110.6F329F329-L331 VanDerWaalsContact C-N 3.3Å
332G88.4Confident84.1Confident13 Ų1363 Ų6313%0.13434%0.344CS..  trans-78.4157.5172.800000110.7K267 C268 A323K267-G332 PolarHBondContact O-N 3.4Å; C268-G332 VanDerWaalsContact SG-C 3.51Å; C268-G332 VanDerWaalsContact SG-CA 3.51Å; A323-G332 WeakPolarHBondContact O-CA 3.34Å
333L90.8Very high84.1Confident85 Ų8565.6 Ų65.645%0.44536%0.357SS..EExtended strand (participates in β ladder)trans-122.7140.3176.3-177.867.7000108.8A323 E337A323-L333 CarbonylContact C-O 3.59Å; A323-L333 WeakPolarHBondContact CA-O 3.44Å; A323-L333 PolarHBondContact N-O 3.2Å; A323-L333 PolarHBondContact O-N 3.36Å; L333-E337 HydrophobicContact CD1-CG 4.43Å
334W91.8Very high84.3Confident8 Ų865.2 Ų65.23%0.0335%0.354CS..EExtended strand (participates in β ladder)trans-77131.6170.2-71.3104.3000110.9C268 P269 L270 Y293 I299 M320 C322 P336 E337 N338C268-W334 HydrophobicContact CB-CD2 4.29Å; C268-W334 HydrophobicContact CB-CZ2 3.89Å; P269-W334 PolarHBondContact O-NE1 3.2Å; L270-W334 HydrophobicContact CB-CZ2 3.78Å; L270-W334 HydrophobicContact CD1-CZ2 4.3Å; L270-W334 HydrophobicContact CG-CZ2 4.42Å; Y293-W334 HydrophobicContact CD1-CH2 4.06Å; Y293-W334 AromaticContact CD2-CH2 3.58Å; Y293-W334 HydrophobicContact CD2-CH2 3.58Å; Y293-W334 AromaticContact CD2-CZ2 3.47Å; Y293-W334 HydrophobicContact CD2-CZ2 3.47Å; Y293-W334 VanDerWaalsContact CD2-CZ2 3.47Å; Y293-W334 HydrophobicContact CE2-CH2 4.19Å; Y293-W334 HydrophobicContact CE2-CZ2 4.21Å; Y293-W334 AromaticContact CG-CH2 3.49Å; Y293-W334 HydrophobicContact CG-CH2 3.49Å; Y293-W334 VanDerWaalsContact CG-CH2 3.49Å; Y293-W334 AromaticContact CG-CZ2 3.77Å; Y293-W334 HydrophobicContact CG-CZ2 3.77Å; I299-W334 HydrophobicContact CG2-CH2 4.2Å; I299-W334 HydrophobicContact CG2-CZ3 3.86Å; M320-W334 HydrophobicContact CB-CE3 3.83Å; M320-W334 HydrophobicContact CB-CZ3 4.29Å; M320-W334 HydrophobicContact CE-CB 3.52Å; M320-W334 HydrophobicContact CE-CD2 3.89Å; M320-W334 HydrophobicContact CE-CE3 4.04Å; M320-W334 HydrophobicContact CE-CG 3.69Å; C322-W334 HydrophobicContact CB-CE3 4.5Å; C322-W334 HydrophobicContact CB-CH2 4.42Å; C322-W334 HydrophobicContact CB-CZ3 4.24Å; W334-P336 CarbonylContact C-O 3.56Å; W334-P336 VanDerWaalsContact C-O 3.25Å; W334-P336 CarbonylContact O-C 3.55Å; W334-E337 WeakPolarHBondContact O-CA 3.49Å; W334-E337 PolarHBondContact O-N 2.88Å; W334-N338 WeakPolarHBondContact CB-OD1 3.34Å; W334-N338 VanDerWaalsContact CG-OD1 3.28Å
335D92.1Very high84.7Confident86 Ų8663.6 Ų63.646%0.4635%0.346SS..EExtended strand (participates in β ladder)trans-117.7115.4172.2-178.218.8000110.5M320 V321 A323M320-D335 CarbonylContact C-O 3.55Å; M320-D335 WeakPolarHBondContact CA-O 3.12Å; V321-D335 PolarHBondContact N-O 3.5Å; V321-D335 PolarHBondContact O-N 3.26Å; A323-D335 HydrophobicContact CB-CB 4.1Å
336P92Very high85.7Confident4 Ų465.4 Ų65.43%0.02634%0.337CS..SBendcis-68.9168.2-6.432.9-37.6000111.8F310 T319 M320 W334 Q340F310-P336 HydrophobicContact CD1-CB 3.98Å; F310-P336 HydrophobicContact CD1-CG 4.47Å; T319-P336 WeakPolarHBondContact O-CD 3.41Å; M320-P336 HydrophobicContact CG-CG 4.2Å; W334-P336 CarbonylContact C-O 3.56Å; W334-P336 VanDerWaalsContact C-O 3.25Å; W334-P336 CarbonylContact O-C 3.55Å; P336-Q340 HydrophobicContact CB-CB 4.19Å
337E89Confident86.9Confident71 Ų7163.6 Ų63.633%0.33232%0.324SS..  trans-60.4152.3176.7-68.3-174.6-178.800111.5L333 W334 Y339 Q340 A341L333-E337 HydrophobicContact CD1-CG 4.43Å; W334-E337 WeakPolarHBondContact O-CA 3.49Å; W334-E337 PolarHBondContact O-N 2.88Å; E337-Y339 VanDerWaalsContact C-N 3.26Å; E337-Y339 HydrophobicContact CB-CD1 4.25Å; E337-Y339 HydrophobicContact CB-CE1 3.8Å; E337-Y339 PolarHBondContact O-N 2.05Å; E337-Y339 WeakPolarHBondContact OE2-CE1 3.37Å; E337-Y339 PolarHBondContact OE2-OH 2.86Å; E337-Q340 HydrophobicContact CB-CG 4.38Å; E337-Q340 WeakPolarHBondContact O-CA 3.22Å; E337-Q340 WeakPolarHBondContact O-CB 3.37Å; E337-Q340 PolarHBondContact O-N 2.91Å; E337-A341 PolarHBondContact O-N 3.47Å
338N85.3Confident88.3Confident43 Ų4361.4 Ų61.423%0.2331%0.308CS..THydrogen-bonded Turntrans-51.4-38.9-170.6-61.7-1000114.5M320 W334 Q340M320-N338 HydrophobicContact CE-CB 4.35Å; M320-N338 WeakPolarHBondContact CE-OD1 3.2Å; W334-N338 WeakPolarHBondContact CB-OD1 3.34Å; W334-N338 VanDerWaalsContact CG-OD1 3.28Å; N338-Q340 VanDerWaalsContact C-N 3.34Å
339Y85.1Confident89.7Confident158 Ų15860.9 Ų60.962%0.6230%0.298SS*.THydrogen-bonded Turntrans-83.3-10.2-179.863.7-90000113.5E337E337-Y339 VanDerWaalsContact C-N 3.26Å; E337-Y339 HydrophobicContact CB-CD1 4.25Å; E337-Y339 HydrophobicContact CB-CE1 3.8Å; E337-Y339 PolarHBondContact O-N 2.05Å; E337-Y339 WeakPolarHBondContact OE2-CE1 3.37Å; E337-Y339 PolarHBondContact OE2-OH 2.86Å
340Q90.1Very high91Very high64 Ų6459 Ų5930%0.29930%0.297SS..THydrogen-bonded Turntrans-98.9-12.5179.7-61.9-175-2300112.7F310 P336 E337 N338 C342F310-Q340 WeakPolarHBondContact CB-O 3.43Å; P336-Q340 HydrophobicContact CB-CB 4.19Å; E337-Q340 HydrophobicContact CB-CG 4.38Å; E337-Q340 WeakPolarHBondContact O-CA 3.22Å; E337-Q340 WeakPolarHBondContact O-CB 3.37Å; E337-Q340 PolarHBondContact O-N 2.91Å; N338-Q340 VanDerWaalsContact C-N 3.34Å; Q340-C342 VanDerWaalsContact C-N 3.25Å; Q340-C342 PolarHBondContact O-N 2.9Å
341A92.7Very high91.9Very high0 Ų057 Ų570%028%0.284CS..SBendtrans-51.5-45.2-177.500000113L301 F310 A318 M320 E337L301-A341 HydrophobicContact CD1-CB 4.25Å; F310-A341 PolarHBondContact N-O 3.05Å; A318-A341 HydrophobicContact CB-CB 4.38Å; A318-A341 VanDerWaalsContact CB-O 3.24Å; A318-A341 WeakPolarHBondContact CB-O 3.36Å; M320-A341 HydrophobicContact CG-CB 3.91Å; M320-A341 HydrophobicContact SD-CB 3.52Å; M320-A341 VanDerWaalsContact SD-CB 3.52Å; E337-A341 PolarHBondContact O-N 3.47Å
342C95.3Very high92.4Very high7 Ų750.9 Ų50.95%0.04725%0.252CS..EExtended strand (participates in β ladder)trans-118.3111.7177.9-68.20000110.5N277 I278 C303 V308 Q340N277-C342 HydrophobicContact CB-CB 4.49Å; I278-C342 HydrophobicContact CG1-CB 4.48Å; C303-C342 WeakPolarHBondContact CA-SG 3.24Å; C303-C342 HydrophobicContact CB-CB 3.77Å; C303-C342 WeakPolarHBondContact CB-SG 3.35Å; C303-C342 VanDerWaalsContact SG-CA 3.59Å; C303-C342 WeakPolarHBondContact SG-CB 3.45Å; C303-C342 CovalentContact SG-SG 2.05Å; C303-C342 PolarHBondContact SG-SG 2.81Å; V308-C342 CarbonylContact O-C 3.54Å; V308-C342 WeakPolarHBondContact O-CA 3.11Å; Q340-C342 VanDerWaalsContact C-N 3.25Å; Q340-C342 PolarHBondContact O-N 2.9Å
343I94.5Very high92.6Very high54 Ų5453.9 Ų53.928%0.27727%0.265SS..EExtended strand (participates in β ladder)trans-105152.8177.758.6167.8000110.8Y307 V308 F310Y307-I343 CarbonylContact C-O 3.44Å; Y307-I343 WeakPolarHBondContact CA-O 3.24Å; V308-I343 HydrophobicContact CG2-CG1 4.24Å; V308-I343 PolarHBondContact N-O 3.1Å; V308-I343 PolarHBondContact O-N 2.88Å; F310-I343 HydrophobicContact CB-CD1 4.48Å; F310-I343 HydrophobicContact CB-CG1 4.48Å; F310-I343 HydrophobicContact CB-CG2 4.22Å; F310-I343 HydrophobicContact CD2-CD1 4.25Å; F310-I343 HydrophobicContact CD2-CG2 4.14Å
344A95.2Very high92.7Very high21 Ų2156.6 Ų56.617%0.17428%0.28CS..EExtended strand (participates in β ladder)trans-62.9140.417800000111Y307 R346Y307-A344 HydrophobicContact CD1-CB 4.18Å; Y307-A344 HydrophobicContact CE1-CB 3.99Å; A344-R346 PolarHBondContact O-N 2.92Å
345V96.6Very high92.7Very high2 Ų257.9 Ų57.91%0.01229%0.288CS..  trans-55.1137.1170.4169.70000109.2G306 V308 Y385 L412 T418G306-V345 PolarHBondContact O-N 3.47Å; V308-V345 HydrophobicContact CB-CG2 4.45Å; V308-V345 HydrophobicContact CG1-CG2 3.58Å; V308-V345 HydrophobicContact CG2-CG2 4.14Å; V345-Y385 WeakPolarHBondContact O-CB 3.47Å; V345-Y385 PolarHBondContact O-N 2.89Å; V345-L412 HydrophobicContact CB-CD2 3.98Å; V345-L412 HydrophobicContact CG1-CD2 3.87Å; V345-L412 HydrophobicContact CG2-CD2 3.92Å; V345-T418 VanDerWaalsContact CG1-O 3.32Å; V345-T418 WeakPolarHBondContact CG1-O 3.46Å
346R95.5Very high92.8Very high114 Ų11455.8 Ų55.843%0.4328%0.277SS..BIsolated β-bridgetrans-106.5130.9-178.1-61.5-179.265.779.9-4.7110A344 N380 Y383A344-R346 PolarHBondContact O-N 2.92Å; R346-N380 PolarHBondContact NH1-O 2.57Å; R346-N380 VanDerWaalsContact NH1-O 3.13Å; R346-N380 PolarHBondContact NH2-O 3.1Å; R346-Y383 WeakPolarHBondContact CA-O 3.36Å
347C96Very high93Very high6 Ų655.9 Ų55.94%0.04128%0.277CS..  trans-77.7163.7167-67.60000110.8E349 Y383 C410 E421 Y422C347-E349 PolarHBondContact O-N 3.11Å; C347-Y383 PolarHBondContact N-O 3.44Å; C347-C410 HydrophobicContact CB-CB 3.93Å; C347-C410 WeakPolarHBondContact CB-SG 3.33Å; C347-C410 WeakPolarHBondContact SG-CA 3.43Å; C347-C410 WeakPolarHBondContact SG-CB 3.27Å; C347-C410 CovalentContact SG-SG 2.03Å; C347-C410 PolarHBondContact SG-SG 3.27Å; C347-E421 PolarHBondContact SG-N 2.78Å; C347-E421 VanDerWaalsContact SG-N 3.43Å; C347-Y422 HydrophobicContact CB-CD1 4.31Å; C347-Y422 HydrophobicContact CB-CD2 4.22Å; C347-Y422 HydrophobicContact CB-CE1 3.67Å; C347-Y422 HydrophobicContact CB-CE2 3.56Å; C347-Y422 VanDerWaalsContact CB-OH 3.29Å; C347-Y422 WeakPolarHBondContact CB-OH 3.1Å
348N95.2Very high93.4Very high81 Ų8159.5 Ų59.543%0.43329%0.292SS..  trans-71.1110.7-174.2-176.2-11.6000112.4T350 E351 L352 Y422N348-T350 VanDerWaalsContact C-N 3.3Å; N348-T350 PolarHBondContact ND2-OG1 3.49Å; N348-T350 PolarHBondContact O-N 3.45Å; N348-T350 PolarHBondContact OD1-N 3.05Å; N348-T350 PolarHBondContact OD1-OG1 2.03Å; N348-E351 HydrophobicContact CB-CB 3.82Å; N348-E351 WeakPolarHBondContact O-CB 3.26Å; N348-E351 PolarHBondContact O-N 3.02Å; N348-E351 VanDerWaalsContact O-N 3.08Å; N348-E351 PolarHBondContact OD1-N 2.82Å; N348-L352 PolarHBondContact O-N 2.9Å; N348-Y422 VanDerWaalsContact O-CE2 3.27Å; N348-Y422 WeakPolarHBondContact O-CE2 3.08Å; N348-Y422 PolarHBondContact O-OH 2.64Å
349E94.1Very high93.8Very high91 Ų9160.3 Ų60.343%0.42530%0.296SS..Hα-helixtrans-54.1-44.6178.3173.2159.1-148.700112.8C347 E351 L352 D353 Y383C347-E349 PolarHBondContact O-N 3.11Å; E349-E351 VanDerWaalsContact C-N 3.28Å; E349-E351 PolarHBondContact O-N 2.8Å; E349-L352 PolarHBondContact O-N 2.78Å; E349-D353 PolarHBondContact O-N 3.2Å; E349-Y383 HydrophobicContact CB-CD1 4.34Å; E349-Y383 HydrophobicContact CB-CD2 4.37Å; E349-Y383 HydrophobicContact CB-CE1 4.16Å; E349-Y383 HydrophobicContact CB-CE2 4.16Å; E349-Y383 HydrophobicContact CB-CG 4.43Å; E349-Y383 VanDerWaalsContact CD-CE2 3.46Å; E349-Y383 HydrophobicContact CG-CE1 3.94Å; E349-Y383 HydrophobicContact CG-CE2 3.83Å; E349-Y383 WeakPolarHBondContact CG-OH 3.29Å; E349-Y383 VanDerWaalsContact OE1-CE2 3.25Å; E349-Y383 WeakPolarHBondContact OE1-CE2 3.2Å; E349-Y383 VanDerWaalsContact OE1-CZ 3.27Å; E349-Y383 PolarHBondContact OE1-OH 2.91Å
350T94.3Very high94.4Very high84 Ų8453.5 Ų53.552%0.51527%0.273SS..Hα-helixtrans-66.7-30.6-179.7650000112.8N348 N354N348-T350 VanDerWaalsContact C-N 3.3Å; N348-T350 PolarHBondContact ND2-OG1 3.49Å; N348-T350 PolarHBondContact O-N 3.45Å; N348-T350 PolarHBondContact OD1-N 3.05Å; N348-T350 PolarHBondContact OD1-OG1 2.03Å; T350-N354 WeakPolarHBondContact O-CB 3.36Å; T350-N354 PolarHBondContact O-N 3.48Å; T350-N354 VanDerWaalsContact O-N 3.17Å; T350-N354 PolarHBondContact O-ND2 3.14Å
351E94.1Very high94.6Very high77 Ų7755.3 Ų55.336%0.3628%0.28SS..Hα-helixtrans-67-45.9175.2-174-171.9157.500110.1N348 E349 N354 T355 Y422N348-E351 HydrophobicContact CB-CB 3.82Å; N348-E351 WeakPolarHBondContact O-CB 3.26Å; N348-E351 PolarHBondContact O-N 3.02Å; N348-E351 VanDerWaalsContact O-N 3.08Å; N348-E351 PolarHBondContact OD1-N 2.82Å; E349-E351 VanDerWaalsContact C-N 3.28Å; E349-E351 PolarHBondContact O-N 2.8Å; E351-N354 PolarHBondContact O-N 3.11Å; E351-T355 WeakPolarHBondContact O-CG2 3.12Å; E351-T355 PolarHBondContact O-N 2.84Å; E351-T355 VanDerWaalsContact O-N 3.1Å; E351-Y422 HydrophobicContact CB-CD2 4.37Å; E351-Y422 HydrophobicContact CB-CE2 4.21Å; E351-Y422 HydrophobicContact CG-CD2 4.15Å; E351-Y422 HydrophobicContact CG-CE2 4.49Å
352L93.5Very high94.7Very high0 Ų056.1 Ų56.10%028%0.284CS..Hα-helixtrans-62.7-47.4178-171.767.8000111.5N348 E349 N354 T355 I356 L362 Y383 I389 V408 Y422N348-L352 PolarHBondContact O-N 2.9Å; E349-L352 PolarHBondContact O-N 2.78Å; L352-N354 VanDerWaalsContact C-N 3.25Å; L352-N354 PolarHBondContact O-N 2.97Å; L352-T355 WeakPolarHBondContact O-CA 3.44Å; L352-T355 WeakPolarHBondContact O-CB 3.24Å; L352-T355 PolarHBondContact O-N 3.24Å; L352-T355 PolarHBondContact O-OG1 3.44Å; L352-I356 PolarHBondContact O-N 2.82Å; L352-L362 HydrophobicContact CD2-CD1 4.28Å; L352-L362 HydrophobicContact CD2-CD2 4.09Å; L352-Y383 HydrophobicContact CB-CD1 4.33Å; L352-Y383 HydrophobicContact CB-CE1 4.27Å; L352-Y383 HydrophobicContact CD2-CD1 3.65Å; L352-Y383 HydrophobicContact CD2-CE1 3.56Å; L352-Y383 HydrophobicContact CG-CE1 4.48Å; L352-I389 HydrophobicContact CD1-CD1 4.25Å; L352-I389 HydrophobicContact CD2-CD1 3.71Å; L352-I389 HydrophobicContact CD2-CG2 4.33Å; L352-V408 HydrophobicContact CD1-CG2 3.74Å; L352-Y422 HydrophobicContact CB-CE1 4.23Å; L352-Y422 HydrophobicContact CB-CE2 3.89Å; L352-Y422 HydrophobicContact CD1-CD1 4.13Å; L352-Y422 HydrophobicContact CD1-CE1 3.96Å; L352-Y422 HydrophobicContact CD2-CE1 4.32Å; L352-Y422 HydrophobicContact CG-CE1 4.4Å
353D92.4Very high94.6Very high75 Ų7556.8 Ų56.840%0.40129%0.288SS..Hα-helixtrans-58.9-39.2-179.3-74.8-20.8000112.1E349 T355 I356E349-D353 PolarHBondContact O-N 3.2Å; D353-T355 VanDerWaalsContact C-N 3.28Å; D353-T355 PolarHBondContact O-N 3.02Å; D353-I356 PolarHBondContact O-N 3.01Å
354N93.1Very high94.7Very high142 Ų14256.6 Ų56.676%0.75929%0.289SS*.Hα-helixtrans-70.6-21.4175.4-71.8-36.9000113.4T350 E351 L352 I356T350-N354 WeakPolarHBondContact O-CB 3.36Å; T350-N354 PolarHBondContact O-N 3.48Å; T350-N354 VanDerWaalsContact O-N 3.17Å; T350-N354 PolarHBondContact O-ND2 3.14Å; E351-N354 PolarHBondContact O-N 3.11Å; L352-N354 VanDerWaalsContact C-N 3.25Å; L352-N354 PolarHBondContact O-N 2.97Å; N354-I356 VanDerWaalsContact C-N 3.35Å
355T91.5Very high94.8Very high35 Ų3555.6 Ų55.622%0.21528%0.281CS..Hα-helixtrans-81.2-12.9175.7680000113.4E351 L352 D353 P357E351-T355 WeakPolarHBondContact O-CG2 3.12Å; E351-T355 PolarHBondContact O-N 2.84Å; E351-T355 VanDerWaalsContact O-N 3.1Å; L352-T355 WeakPolarHBondContact O-CA 3.44Å; L352-T355 WeakPolarHBondContact O-CB 3.24Å; L352-T355 PolarHBondContact O-N 3.24Å; L352-T355 PolarHBondContact O-OG1 3.44Å; D353-T355 VanDerWaalsContact C-N 3.28Å; D353-T355 PolarHBondContact O-N 3.02Å; T355-P357 VanDerWaalsContact O-CD 3.25Å; T355-P357 WeakPolarHBondContact O-CD 3.36Å
356I94.5Very high94.8Very high43 Ų4360.5 Ų60.522%0.22130%0.299CS..SBendtrans-71.9118.8-178.7-58.6167.7000109.4L352 D353 N354 A360 L362L352-I356 PolarHBondContact O-N 2.82Å; D353-I356 PolarHBondContact O-N 3.01Å; N354-I356 VanDerWaalsContact C-N 3.35Å; I356-A360 HydrophobicContact CG2-CB 4.27Å; I356-L362 HydrophobicContact CD1-CD1 3.8Å; I356-L362 HydrophobicContact CD1-CD2 4.31Å; I356-L362 HydrophobicContact CD1-CG 3.67Å; I356-L362 HydrophobicContact CG1-CD2 4.49Å; I356-L362 HydrophobicContact CG1-CG 4.31Å
357P95.8Very high94.8Very high5 Ų555.6 Ų55.63%0.03228%0.281CS..PPolyproline II helixtrans-63.5154.6177.6-20.330.9000112.9T355 A360 F399 L432 P433 A434T355-P357 VanDerWaalsContact O-CD 3.25Å; T355-P357 WeakPolarHBondContact O-CD 3.36Å; P357-A360 HydrophobicContact CB-CB 4.04Å; P357-A360 HydrophobicContact CG-CB 4.19Å; P357-A360 WeakPolarHBondContact O-CB 3.27Å; P357-A360 PolarHBondContact O-N 2.79Å; P357-A360 VanDerWaalsContact O-N 3.09Å; P357-F399 HydrophobicContact CG-CE1 3.87Å; P357-F399 HydrophobicContact CG-CZ 4.38Å; P357-L432 HydrophobicContact CG-CB 4.18Å; P357-L432 HydrophobicContact CG-CD1 4.4Å; P357-P433 VanDerWaalsContact CB-O 3.26Å; P357-P433 WeakPolarHBondContact CB-O 3.41Å; P357-P433 VanDerWaalsContact CG-O 3.27Å; P357-P433 WeakPolarHBondContact CG-O 3.46Å; P357-A434 WeakPolarHBondContact CA-O 3.48Å
358K95.8Very high94.8Very high147 Ų14759.1 Ų59.164%0.63929%0.294SS*.BIsolated β-bridgetrans-57.4143.8163.9-65.3-178.6-178.4175.40110.1A360 A434 E435 C436K358-A360 PolarHBondContact O-N 2.82Å; K358-A434 PolarHBondContact N-O 2.93Å; K358-E435 HydrophobicContact CB-CB 3.84Å; K358-C436 PolarHBondContact O-N 3.47Å
359N95.3Very high94.6Very high60 Ų6059.7 Ų59.732%0.32130%0.296SS..THydrogen-bonded Turntrans60.824.3-173.5-50.6-48.8000113.9C393 N394 Y397 C436N359-C393 CarbonylContact O-C 3.39Å; N359-C393 WeakPolarHBondContact O-CA 3.42Å; N359-N394 WeakPolarHBondContact O-CB 3.39Å; N359-N394 PolarHBondContact O-N 2.94Å; N359-Y397 HydrophobicContact CB-CD1 3.87Å; N359-Y397 HydrophobicContact CB-CD2 4.03Å; N359-Y397 HydrophobicContact CB-CE1 4.14Å; N359-Y397 HydrophobicContact CB-CE2 4.27Å; N359-Y397 HydrophobicContact CB-CG 3.82Å; N359-Y397 WeakPolarHBondContact ND2-CE1 3.42Å; N359-C436 HydrophobicContact CB-CB 4.3Å
360A96.7Very high94.4Very high16 Ų1658.1 Ų58.113%0.13229%0.293CS..EExtended strand (participates in β ladder)trans-124.5168.3169.500000111.1I356 P357 K358 I391 R392I356-A360 HydrophobicContact CG2-CB 4.27Å; P357-A360 HydrophobicContact CB-CB 4.04Å; P357-A360 HydrophobicContact CG-CB 4.19Å; P357-A360 WeakPolarHBondContact O-CB 3.27Å; P357-A360 PolarHBondContact O-N 2.79Å; P357-A360 VanDerWaalsContact O-N 3.09Å; K358-A360 PolarHBondContact O-N 2.82Å; A360-I391 HydrophobicContact CB-CG2 4.02Å; A360-R392 CarbonylContact C-O 3.58Å; A360-R392 VanDerWaalsContact CA-O 3.29Å; A360-R392 WeakPolarHBondContact CA-O 3.36Å
361K94.9Very high94.4Very high101 Ų10158.9 Ų58.944%0.43929%0.291SS..EExtended strand (participates in β ladder)trans-150.5153.8175.259.8-177.6178.7-178.70111.3V363 R392K361-V363 HydrophobicContact CG-CG2 4.31Å; K361-R392 PolarHBondContact N-O 2.7Å; K361-R392 PolarHBondContact O-N 3.48Å
362L94.9Very high94.4Very high18 Ų1860.5 Ų60.59%0.09430%0.298CS..EExtended strand (participates in β ladder)trans-64.2142.2162.7-65.1171.2000109.1L352 I356 L376 V379 F382 I389 I391L352-L362 HydrophobicContact CD2-CD1 4.28Å; L352-L362 HydrophobicContact CD2-CD2 4.09Å; I356-L362 HydrophobicContact CD1-CD1 3.8Å; I356-L362 HydrophobicContact CD1-CD2 4.31Å; I356-L362 HydrophobicContact CD1-CG 3.67Å; I356-L362 HydrophobicContact CG1-CD2 4.49Å; I356-L362 HydrophobicContact CG1-CG 4.31Å; L362-L376 WeakPolarHBondContact O-CD2 3.2Å; L362-V379 HydrophobicContact CD1-CG1 4.17Å; L362-F382 HydrophobicContact CB-CD2 4.39Å; L362-F382 HydrophobicContact CB-CE2 4.09Å; L362-F382 HydrophobicContact CD1-CD2 4.41Å; L362-F382 HydrophobicContact CD2-CD2 4.49Å; L362-I389 HydrophobicContact CD2-CG2 3.41Å; L362-I389 VanDerWaalsContact CD2-CG2 3.41Å; L362-I391 HydrophobicContact CD2-CG1 3.76Å
363V93.9Very high94.5Very high20 Ų2065 Ų6512%0.12133%0.325CS..EExtended strand (participates in β ladder)trans-123.5-54.2-179.1-169.50000111.7K361 L376 S390 R392K361-V363 HydrophobicContact CG-CG2 4.31Å; V363-L376 WeakPolarHBondContact O-CD2 3.48Å; V363-L376 WeakPolarHBondContact O-CG 3.4Å; V363-S390 PolarHBondContact N-O 3.28Å; V363-R392 HydrophobicContact CG2-CB 3.36Å; V363-R392 HydrophobicContact CG2-CG 4.42Å
364T96.3Very high94.7Very high50 Ų5062.5 Ų62.531%0.30731%0.311SS..EExtended strand (participates in β ladder)trans-149.1161.4-176.754.30000110.1F374 F382 S390T364-F374 VanDerWaalsContact CA-O 3.31Å; T364-F374 WeakPolarHBondContact CA-O 3.37Å; T364-F382 VanDerWaalsContact C-CZ 3.5Å; T364-S390 PolarHBondContact O-N 2.65Å
365A96.9Very high94.7Very high0 Ų057.1 Ų57.10%029%0.289CS..EExtended strand (participates in β ladder)trans-130.3143.4162.600000110V373 F374 F382 N387 V388 I389A365-V373 CarbonylContact O-C 3.06Å; A365-V373 WeakPolarHBondContact O-CA 3.21Å; A365-F374 HydrophobicContact CB-CB 4.41Å; A365-F374 HydrophobicContact CB-CD2 4.3Å; A365-F374 PolarHBondContact N-O 2.88Å; A365-F374 PolarHBondContact O-N 3.35Å; A365-F382 HydrophobicContact CB-CB 4.05Å; A365-F382 HydrophobicContact CB-CD1 3.43Å; A365-F382 VanDerWaalsContact CB-CD1 3.43Å; A365-F382 HydrophobicContact CB-CD2 4.06Å; A365-F382 HydrophobicContact CB-CE1 3.82Å; A365-F382 HydrophobicContact CB-CE2 4.37Å; A365-F382 HydrophobicContact CB-CG 3.57Å; A365-F382 HydrophobicContact CB-CZ 4.28Å; A365-N387 HydrophobicContact CB-CB 4.4Å; A365-V388 CarbonylContact C-O 3.59Å; A365-V388 VanDerWaalsContact CA-O 3.24Å; A365-V388 WeakPolarHBondContact CA-O 3.36Å; A365-I389 HydrophobicContact CB-CG1 4.07Å
366R96.8Very high94.6Very high105 Ų10560.1 Ų60.140%0.39630%0.303SS..EExtended strand (participates in β ladder)trans-122.7127.1173.8173.8173.6167.8-110.414109.5R368 E371 Q372 V373 N387 V388R366-R368 PolarHBondContact O-N 3.37Å; R366-E371 IonicContact CZ-OE1 2.57Å; R366-E371 IonicContact CZ-OE2 2.67Å; R366-E371 IonicContact NE-OE1 3.21Å; R366-E371 IonicContact NE-OE2 3.21Å; R366-E371 PolarHBondContact NE-OE2 2.9Å; R366-E371 IonicContact NH2-OE1 2.64Å; R366-E371 PolarHBondContact NH2-OE1 3Å; R366-E371 IonicContact NH2-OE2 3.83Å; R366-E371 PolarHBondContact NH2-OE2 2.97Å; R366-Q372 CarbonylContact C-O 3.25Å; R366-Q372 VanDerWaalsContact CA-O 3.31Å; R366-Q372 WeakPolarHBondContact CA-O 3.45Å; R366-V373 HydrophobicContact CB-CG2 4.35Å; R366-V373 HydrophobicContact CG-CG2 4.2Å; R366-N387 WeakPolarHBondContact O-CA 3.44Å; R366-V388 PolarHBondContact N-O 3.27Å; R366-V388 PolarHBondContact O-N 3.37Å
367N95.9Very high94.5Very high11 Ų1167.2 Ų67.26%0.05934%0.335CS..EExtended strand (participates in β ladder)trans-74.5123.1172.3-164.8-72.8000109.8I369 T370 E371 Q372 F374 Y385 N387N367-I369 PolarHBondContact O-N 2.87Å; N367-I369 WeakPolarHBondContact OD1-CA 3.17Å; N367-I369 VanDerWaalsContact OD1-CB 3.31Å; N367-I369 WeakPolarHBondContact OD1-CB 3.18Å; N367-I369 PolarHBondContact OD1-N 3.37Å; N367-T370 VanDerWaalsContact CB-OG1 3.27Å; N367-T370 WeakPolarHBondContact CB-OG1 3.06Å; N367-T370 PolarHBondContact OD1-N 2.97Å; N367-T370 PolarHBondContact OD1-OG1 3.05Å; N367-E371 VanDerWaalsContact O-CA 3.22Å; N367-E371 WeakPolarHBondContact O-CA 3.28Å; N367-E371 PolarHBondContact O-N 2.79Å; N367-Q372 PolarHBondContact N-O 2.88Å; N367-F374 HydrophobicContact CB-CE2 4.42Å; N367-Y385 PolarHBondContact ND2-O 2.85Å; N367-N387 VanDerWaalsContact CA-OD1 3.23Å; N367-N387 WeakPolarHBondContact CA-OD1 3.48Å; N367-N387 WeakPolarHBondContact CB-OD1 3.46Å; N367-N387 PolarHBondContact ND2-OD1 2.87Å
368R94.1Very high94.4Very high80 Ų8071.3 Ų71.330%0.30235%0.354SS..THydrogen-bonded Turntrans-71.8-16.6-178.977.8178.282.7164.5-2.2114R366 G386 V388 S409 E411R366-R368 PolarHBondContact O-N 3.37Å; R368-G386 WeakPolarHBondContact CG-O 3.26Å; R368-G386 PolarHBondContact N-O 3.38Å; R368-V388 HydrophobicContact CB-CG2 4.44Å; R368-S409 VanDerWaalsContact NH2-CB 3.3Å; R368-S409 PolarHBondContact NH2-OG 3.3Å; R368-E411 IonicContact CZ-OE1 3.84Å; R368-E411 VanDerWaalsContact CZ-OE1 3.23Å; R368-E411 IonicContact NH1-OE1 3.02Å; R368-E411 PolarHBondContact NH1-OE1 3.46Å; R368-E411 VanDerWaalsContact NH2-CG 3.26Å; R368-E411 IonicContact NH2-OE1 2.81Å; R368-E411 PolarHBondContact NH2-OE1 2.85Å
369I91.3Very high94.1Very high94 Ų9466.2 Ų66.248%0.48234%0.335SS..THydrogen-bonded Turntrans-96.4-51.1-175-55171.6000109.2N367 Y385N367-I369 PolarHBondContact O-N 2.87Å; N367-I369 WeakPolarHBondContact OD1-CA 3.17Å; N367-I369 VanDerWaalsContact OD1-CB 3.31Å; N367-I369 WeakPolarHBondContact OD1-CB 3.18Å; N367-I369 PolarHBondContact OD1-N 3.37Å; I369-Y385 HydrophobicContact CD1-CD1 4.32Å; I369-Y385 HydrophobicContact CD1-CE1 3.7Å
370T91.3Very high93.9Very high58 Ų5867.6 Ų67.636%0.35634%0.342SS..THydrogen-bonded Turntrans-93.6-6.8-176.265.10000113.6N367 Q372N367-T370 VanDerWaalsContact CB-OG1 3.27Å; N367-T370 WeakPolarHBondContact CB-OG1 3.06Å; N367-T370 PolarHBondContact OD1-N 2.97Å; N367-T370 PolarHBondContact OD1-OG1 3.05Å; T370-Q372 PolarHBondContact O-N 3.21Å; T370-Q372 WeakPolarHBondContact OG1-CG 3.42Å
371E93.6Very high93.8Very high100 Ų10070.3 Ų70.347%0.46735%0.352SS..  trans62.77.7-177.5-68.3-66.2155.800114.7R366 N367R366-E371 IonicContact CZ-OE1 2.57Å; R366-E371 IonicContact CZ-OE2 2.67Å; R366-E371 IonicContact NE-OE1 3.21Å; R366-E371 IonicContact NE-OE2 3.21Å; R366-E371 PolarHBondContact NE-OE2 2.9Å; R366-E371 IonicContact NH2-OE1 2.64Å; R366-E371 PolarHBondContact NH2-OE1 3Å; R366-E371 IonicContact NH2-OE2 3.83Å; R366-E371 PolarHBondContact NH2-OE2 2.97Å; N367-E371 VanDerWaalsContact O-CA 3.22Å; N367-E371 WeakPolarHBondContact O-CA 3.28Å; N367-E371 PolarHBondContact O-N 2.79Å
372Q93.9Very high93.8Very high110 Ų11065.5 Ų65.551%0.51433%0.331SS..  trans-68.9143177.4-68.8178.1-700111.3R366 N367 T370 F374R366-Q372 CarbonylContact C-O 3.25Å; R366-Q372 VanDerWaalsContact CA-O 3.31Å; R366-Q372 WeakPolarHBondContact CA-O 3.45Å; N367-Q372 PolarHBondContact N-O 2.88Å; T370-Q372 PolarHBondContact O-N 3.21Å; T370-Q372 WeakPolarHBondContact OG1-CG 3.42Å; Q372-F374 HydrophobicContact CB-CE2 4.36Å; Q372-F374 HydrophobicContact CB-CZ 4.13Å
373V96.2Very high93.9Very high94 Ų9464.8 Ų64.857%0.5733%0.327SS*.EExtended strand (participates in β ladder)trans-119.1130.8-179.3-177.10000109.7A365 R366A365-V373 CarbonylContact O-C 3.06Å; A365-V373 WeakPolarHBondContact O-CA 3.21Å; R366-V373 HydrophobicContact CB-CG2 4.35Å; R366-V373 HydrophobicContact CG-CG2 4.2Å
374F95.9Very high93.9Very high24 Ų2464.4 Ų64.411%0.10533%0.326CS..EExtended strand (participates in β ladder)trans-111131.5-179.9-54-76.9000109.9T364 A365 N367 Q372 Q378 Q381 F382T364-F374 VanDerWaalsContact CA-O 3.31Å; T364-F374 WeakPolarHBondContact CA-O 3.37Å; A365-F374 HydrophobicContact CB-CB 4.41Å; A365-F374 HydrophobicContact CB-CD2 4.3Å; A365-F374 PolarHBondContact N-O 2.88Å; A365-F374 PolarHBondContact O-N 3.35Å; N367-F374 HydrophobicContact CB-CE2 4.42Å; Q372-F374 HydrophobicContact CB-CE2 4.36Å; Q372-F374 HydrophobicContact CB-CZ 4.13Å; F374-Q378 HydrophobicContact CB-CB 4.23Å; F374-Q378 HydrophobicContact CD1-CB 4.38Å; F374-Q381 HydrophobicContact CD1-CB 3.64Å; F374-Q381 HydrophobicContact CD1-CG 3.99Å; F374-Q381 HydrophobicContact CD2-CB 4.39Å; F374-Q381 HydrophobicContact CE1-CB 3.85Å; F374-Q381 HydrophobicContact CE1-CG 4.03Å; F374-Q381 HydrophobicContact CG-CB 3.93Å; F374-Q381 HydrophobicContact CZ-CB 4.32Å; F374-F382 HydrophobicContact CB-CD1 3.89Å; F374-F382 HydrophobicContact CB-CE1 3.56Å
375G93.2Very high93.9Very high29 Ų2963.9 Ų63.930%0.29932%0.318SS..  trans-93.9-177.5176.200000113.4H377 Q378 F382G375-H377 PolarHBondContact O-N 2.05Å; G375-H377 VanDerWaalsContact O-N 3.09Å; G375-Q378 PolarHBondContact O-N 3.37Å; G375-F382 WeakPolarHBondContact O-CE1 3.43Å
376L90Very high93.9Very high97 Ų9763.9 Ų63.951%0.50832%0.319SS..G310 helixtrans-59-19.5178.7-69.6173.6000115L362 V363 Q378 V379L362-L376 WeakPolarHBondContact O-CD2 3.2Å; V363-L376 WeakPolarHBondContact O-CD2 3.48Å; V363-L376 WeakPolarHBondContact O-CG 3.4Å; L376-Q378 VanDerWaalsContact C-N 3.29Å; L376-V379 VanDerWaalsContact O-CG2 3.29Å; L376-V379 WeakPolarHBondContact O-CG2 3.37Å
377H91.4Very high93.9Very high193 Ų19359 Ų5989%0.89430%0.3SS*.G310 helixtrans-84.7-5.2175.9-61.7-64.8000113.1G375G375-H377 PolarHBondContact O-N 2.05Å; G375-H377 VanDerWaalsContact O-N 3.09Å
378Q93.5Very high93.9Very high90 Ų9059 Ų5942%0.42130%0.3SS..G310 helixtrans-126.333.4-175.3-62.7171.2-52.900110.9F374 G375 L376 N380 Q381 F382F374-Q378 HydrophobicContact CB-CB 4.23Å; F374-Q378 HydrophobicContact CD1-CB 4.38Å; G375-Q378 PolarHBondContact O-N 3.37Å; L376-Q378 VanDerWaalsContact C-N 3.29Å; Q378-N380 PolarHBondContact O-N 3.41Å; Q378-N380 PolarHBondContact O-OD1 2.94Å; Q378-Q381 HydrophobicContact CB-CG 4.39Å; Q378-Q381 WeakPolarHBondContact O-CB 3.36Å; Q378-Q381 PolarHBondContact O-N 2.85Å; Q378-F382 WeakPolarHBondContact O-CD1 3.35Å
379V90.9Very high94.1Very high40 Ų4055.1 Ų55.124%0.24229%0.286CS..G310 helixtrans-59.1-31.3-176.9173.30000111.8L362 L376 Q381 F382 Y383L362-V379 HydrophobicContact CD1-CG1 4.17Å; L376-V379 VanDerWaalsContact O-CG2 3.29Å; L376-V379 WeakPolarHBondContact O-CG2 3.37Å; V379-Q381 PolarHBondContact O-N 2.56Å; V379-F382 HydrophobicContact CG1-CD2 4.42Å; V379-F382 HydrophobicContact CG2-CE2 4.23Å; V379-F382 HydrophobicContact CG2-CZ 4.19Å; V379-F382 VanDerWaalsContact O-CB 3.22Å; V379-F382 WeakPolarHBondContact O-CB 3.33Å; V379-F382 PolarHBondContact O-N 3.21Å; V379-Y383 WeakPolarHBondContact O-CE2 3.28Å
380N91.3Very high94.3Very high89 Ų8950.9 Ų50.948%0.47626%0.264SS..G310 helixtrans-58.9-21174.167-28.4000114.3R346 Q378R346-N380 PolarHBondContact NH1-O 2.57Å; R346-N380 VanDerWaalsContact NH1-O 3.13Å; R346-N380 PolarHBondContact NH2-O 3.1Å; Q378-N380 PolarHBondContact O-N 3.41Å; Q378-N380 PolarHBondContact O-OD1 2.94Å
381Q93.3Very high94.5Very high73 Ų7348.1 Ų48.134%0.34125%0.247SC..G310 helixtrans-84-17.6175.2-62-60.8-2500112.6F374 Q378 V379 Y383 S384 N387F374-Q381 HydrophobicContact CD1-CB 3.64Å; F374-Q381 HydrophobicContact CD1-CG 3.99Å; F374-Q381 HydrophobicContact CD2-CB 4.39Å; F374-Q381 HydrophobicContact CE1-CB 3.85Å; F374-Q381 HydrophobicContact CE1-CG 4.03Å; F374-Q381 HydrophobicContact CG-CB 3.93Å; F374-Q381 HydrophobicContact CZ-CB 4.32Å; Q378-Q381 HydrophobicContact CB-CG 4.39Å; Q378-Q381 WeakPolarHBondContact O-CB 3.36Å; Q378-Q381 PolarHBondContact O-N 2.85Å; V379-Q381 PolarHBondContact O-N 2.56Å; Q381-Y383 PolarHBondContact O-N 2.87Å; Q381-Y383 VanDerWaalsContact O-N 3.15Å; Q381-S384 WeakPolarHBondContact O-CB 2.97Å; Q381-S384 PolarHBondContact O-N 2.79Å; Q381-S384 PolarHBondContact O-OG 2.92Å; Q381-N387 PolarHBondContact O-ND2 2.88Å
382F96Very high94.6Very high0 Ų048.2 Ų48.20%024%0.243CC..THydrogen-bonded Turntrans-61.1-33.3-171.3-76.421000112.1L362 T364 A365 F374 G375 Q378 V379 S384 N387 I389L362-F382 HydrophobicContact CB-CD2 4.39Å; L362-F382 HydrophobicContact CB-CE2 4.09Å; L362-F382 HydrophobicContact CD1-CD2 4.41Å; L362-F382 HydrophobicContact CD2-CD2 4.49Å; T364-F382 VanDerWaalsContact C-CZ 3.5Å; A365-F382 HydrophobicContact CB-CB 4.05Å; A365-F382 HydrophobicContact CB-CD1 3.43Å; A365-F382 VanDerWaalsContact CB-CD1 3.43Å; A365-F382 HydrophobicContact CB-CD2 4.06Å; A365-F382 HydrophobicContact CB-CE1 3.82Å; A365-F382 HydrophobicContact CB-CE2 4.37Å; A365-F382 HydrophobicContact CB-CG 3.57Å; A365-F382 HydrophobicContact CB-CZ 4.28Å; F374-F382 HydrophobicContact CB-CD1 3.89Å; F374-F382 HydrophobicContact CB-CE1 3.56Å; G375-F382 WeakPolarHBondContact O-CE1 3.43Å; Q378-F382 WeakPolarHBondContact O-CD1 3.35Å; V379-F382 HydrophobicContact CG1-CD2 4.42Å; V379-F382 HydrophobicContact CG2-CE2 4.23Å; V379-F382 HydrophobicContact CG2-CZ 4.19Å; V379-F382 VanDerWaalsContact O-CB 3.22Å; V379-F382 WeakPolarHBondContact O-CB 3.33Å; V379-F382 PolarHBondContact O-N 3.21Å; F382-S384 PolarHBondContact O-N 2.94Å; F382-N387 WeakPolarHBondContact O-CB 3.27Å; F382-I389 HydrophobicContact CB-CD1 4.43Å; F382-I389 HydrophobicContact CB-CG1 4.07Å; F382-I389 HydrophobicContact CD2-CG2 3.97Å; F382-I389 WeakPolarHBondContact O-CD1 3.26Å; F382-I389 WeakPolarHBondContact O-CG1 3.39Å
383Y95.5Very high94.8Very high4 Ų443.3 Ų43.32%0.01622%0.222CC..THydrogen-bonded Turntrans-79.52.1-175-33.3-72.9000114.7R346 C347 E349 L352 V379 Q381 C410 Y422R346-Y383 WeakPolarHBondContact CA-O 3.36Å; C347-Y383 PolarHBondContact N-O 3.44Å; E349-Y383 HydrophobicContact CB-CD1 4.34Å; E349-Y383 HydrophobicContact CB-CD2 4.37Å; E349-Y383 HydrophobicContact CB-CE1 4.16Å; E349-Y383 HydrophobicContact CB-CE2 4.16Å; E349-Y383 HydrophobicContact CB-CG 4.43Å; E349-Y383 VanDerWaalsContact CD-CE2 3.46Å; E349-Y383 HydrophobicContact CG-CE1 3.94Å; E349-Y383 HydrophobicContact CG-CE2 3.83Å; E349-Y383 WeakPolarHBondContact CG-OH 3.29Å; E349-Y383 VanDerWaalsContact OE1-CE2 3.25Å; E349-Y383 WeakPolarHBondContact OE1-CE2 3.2Å; E349-Y383 VanDerWaalsContact OE1-CZ 3.27Å; E349-Y383 PolarHBondContact OE1-OH 2.91Å; L352-Y383 HydrophobicContact CB-CD1 4.33Å; L352-Y383 HydrophobicContact CB-CE1 4.27Å; L352-Y383 HydrophobicContact CD2-CD1 3.65Å; L352-Y383 HydrophobicContact CD2-CE1 3.56Å; L352-Y383 HydrophobicContact CG-CE1 4.48Å; V379-Y383 WeakPolarHBondContact O-CE2 3.28Å; Q381-Y383 PolarHBondContact O-N 2.87Å; Q381-Y383 VanDerWaalsContact O-N 3.15Å; Y383-C410 PolarHBondContact O-SG 3.08Å; Y383-Y422 WeakPolarHBondContact CD1-OH 3.41Å
384S95.7Very high94.8Very high12 Ų1241.2 Ų41.28%0.08421%0.207CC..BIsolated β-bridgetrans-76.1145.4179.8-58.80000112.2Q381 F382 G386 N387Q381-S384 WeakPolarHBondContact O-CB 2.97Å; Q381-S384 PolarHBondContact O-N 2.79Å; Q381-S384 PolarHBondContact O-OG 2.92Å; F382-S384 PolarHBondContact O-N 2.94Å; S384-G386 PolarHBondContact O-N 2.99Å; S384-N387 WeakPolarHBondContact O-CB 3.47Å; S384-N387 PolarHBondContact O-N 2.9Å; S384-N387 VanDerWaalsContact O-N 3.12Å
385Y96.3Very high94.6Very high38 Ų3844.3 Ų44.315%0.14923%0.23CC..THydrogen-bonded Turntrans-51.4137.3177.7168.7-104.3000112.6V345 N367 I369 N387 L412V345-Y385 WeakPolarHBondContact O-CB 3.47Å; V345-Y385 PolarHBondContact O-N 2.89Å; N367-Y385 PolarHBondContact ND2-O 2.85Å; I369-Y385 HydrophobicContact CD1-CD1 4.32Å; I369-Y385 HydrophobicContact CD1-CE1 3.7Å; Y385-N387 PolarHBondContact O-N 2.82Å; Y385-L412 HydrophobicContact CD2-CD2 4.34Å; Y385-L412 HydrophobicContact CD2-CG 3.83Å; Y385-L412 HydrophobicContact CE2-CB 4.39Å; Y385-L412 HydrophobicContact CE2-CD1 4.16Å; Y385-L412 HydrophobicContact CE2-CG 3.67Å
386G95.2Very high94.6Very high1 Ų143 Ų431%0.0122%0.216CC..THydrogen-bonded Turntrans83.8-10.6-178.700000114R368 S384 C410R368-G386 WeakPolarHBondContact CG-O 3.26Å; R368-G386 PolarHBondContact N-O 3.38Å; S384-G386 PolarHBondContact O-N 2.99Å; G386-C410 PolarHBondContact N-O 2.82Å
387N97.2Very high94.9Very high1 Ų141.1 Ų41.11%0.00520%0.202CC..EExtended strand (participates in β ladder)trans-73.3132.8176.2-72.5-9.2000112A365 R366 N367 Q381 F382 S384 Y385 S409 C410A365-N387 HydrophobicContact CB-CB 4.4Å; R366-N387 WeakPolarHBondContact O-CA 3.44Å; N367-N387 VanDerWaalsContact CA-OD1 3.23Å; N367-N387 WeakPolarHBondContact CA-OD1 3.48Å; N367-N387 WeakPolarHBondContact CB-OD1 3.46Å; N367-N387 PolarHBondContact ND2-OD1 2.87Å; Q381-N387 PolarHBondContact O-ND2 2.88Å; F382-N387 WeakPolarHBondContact O-CB 3.27Å; S384-N387 WeakPolarHBondContact O-CB 3.47Å; S384-N387 PolarHBondContact O-N 2.9Å; S384-N387 VanDerWaalsContact O-N 3.12Å; Y385-N387 PolarHBondContact O-N 2.82Å; N387-S409 VanDerWaalsContact O-CA 3.22Å; N387-S409 WeakPolarHBondContact O-CA 3.3Å; N387-S409 WeakPolarHBondContact O-CB 3.43Å; N387-S409 PolarHBondContact O-OG 2.81Å; N387-C410 PolarHBondContact O-N 2.91Å
388V97.2Very high95.1Very high11 Ų1132 Ų327%0.06716%0.161CC..EExtended strand (participates in β ladder)trans-102111.7169.4-177.90000107.3A365 R366 R368 Q407 V408 Y425A365-V388 CarbonylContact C-O 3.59Å; A365-V388 VanDerWaalsContact CA-O 3.24Å; A365-V388 WeakPolarHBondContact CA-O 3.36Å; R366-V388 PolarHBondContact N-O 3.27Å; R366-V388 PolarHBondContact O-N 3.37Å; R368-V388 HydrophobicContact CB-CG2 4.44Å; V388-Q407 HydrophobicContact CG1-CB 3.97Å; V388-Q407 HydrophobicContact CG1-CG 4.39Å; V388-V408 CarbonylContact C-O 3.52Å; V388-V408 WeakPolarHBondContact CA-O 3.26Å; V388-Y425 HydrophobicContact CG1-CD1 3.47Å; V388-Y425 VanDerWaalsContact CG1-CD1 3.47Å; V388-Y425 HydrophobicContact CG1-CD2 4.39Å; V388-Y425 HydrophobicContact CG1-CE1 3.93Å; V388-Y425 HydrophobicContact CG1-CG 3.73Å; V388-Y425 HydrophobicContact CG2-CD1 4.24Å; V388-Y425 HydrophobicContact CG2-CD2 3.92Å; V388-Y425 HydrophobicContact CG2-CE1 4.18Å; V388-Y425 HydrophobicContact CG2-CE2 3.86Å; V388-Y425 HydrophobicContact CG2-CG 4.11Å
389I96.9Very high95.2Very high0 Ų028 Ų280%014%0.141CC..EExtended strand (participates in β ladder)trans-96.4129.9-174.8-58.3151.3000109L352 L362 A365 F382 Q407 V408 Y422L352-I389 HydrophobicContact CD1-CD1 4.25Å; L352-I389 HydrophobicContact CD2-CD1 3.71Å; L352-I389 HydrophobicContact CD2-CG2 4.33Å; L362-I389 HydrophobicContact CD2-CG2 3.41Å; L362-I389 VanDerWaalsContact CD2-CG2 3.41Å; A365-I389 HydrophobicContact CB-CG1 4.07Å; F382-I389 HydrophobicContact CB-CD1 4.43Å; F382-I389 HydrophobicContact CB-CG1 4.07Å; F382-I389 HydrophobicContact CD2-CG2 3.97Å; F382-I389 WeakPolarHBondContact O-CD1 3.26Å; F382-I389 WeakPolarHBondContact O-CG1 3.39Å; I389-Q407 VanDerWaalsContact O-CA 3.29Å; I389-Q407 WeakPolarHBondContact O-CA 3.03Å; I389-V408 HydrophobicContact CB-CG2 3.87Å; I389-V408 HydrophobicContact CD1-CG2 4.24Å; I389-V408 HydrophobicContact CG2-CG2 4.35Å; I389-V408 PolarHBondContact N-O 2.93Å; I389-V408 PolarHBondContact O-N 3.09Å; I389-Y422 HydrophobicContact CD1-CD1 4.33Å; I389-Y422 HydrophobicContact CD1-CE1 3.78Å
390S96.1Very high95.2Very high4 Ų431 Ų313%0.02816%0.156CC..EExtended strand (participates in β ladder)trans-96.8120.4176.4152.70000110.8V363 T364 E405V363-S390 PolarHBondContact N-O 3.28Å; T364-S390 PolarHBondContact O-N 2.65Å; S390-E405 WeakPolarHBondContact CB-OE1 3.42Å; S390-E405 WeakPolarHBondContact OG-CG 3.18Å; S390-E405 PolarHBondContact OG-OE1 3.24Å
391I96Very high95.2Very high0 Ų030.7 Ų30.70%016%0.155CC..EExtended strand (participates in β ladder)trans-105.5120.9171.7-61.2161.4000108.1A360 L362 F399 E405 K406 V408 L432A360-I391 HydrophobicContact CB-CG2 4.02Å; L362-I391 HydrophobicContact CD2-CG1 3.76Å; I391-F399 HydrophobicContact CG2-CZ 4.35Å; I391-E405 CarbonylContact O-C 3.45Å; I391-E405 VanDerWaalsContact O-CA 3.31Å; I391-E405 WeakPolarHBondContact O-CA 3.49Å; I391-K406 PolarHBondContact N-O 3.49Å; I391-K406 PolarHBondContact O-N 3.17Å; I391-V408 HydrophobicContact CD1-CG1 4.18Å; I391-V408 HydrophobicContact CD1-CG2 3.94Å; I391-L432 HydrophobicContact CD1-CD1 3.51Å
392R95.7Very high95.1Very high102 Ų10231.2 Ų31.239%0.38515%0.154SC..EExtended strand (participates in β ladder)trans-118.3136-176.7-166.2-179.8-72169.3-1111A360 K361 V363 T404 E405A360-R392 CarbonylContact C-O 3.58Å; A360-R392 VanDerWaalsContact CA-O 3.29Å; A360-R392 WeakPolarHBondContact CA-O 3.36Å; K361-R392 PolarHBondContact N-O 2.7Å; K361-R392 PolarHBondContact O-N 3.48Å; V363-R392 HydrophobicContact CG2-CB 3.36Å; V363-R392 HydrophobicContact CG2-CG 4.42Å; R392-T404 WeakPolarHBondContact CA-O 3.49Å; R392-T404 VanDerWaalsContact CG-O 3.3Å; R392-T404 WeakPolarHBondContact CG-O 3.32Å; R392-E405 HydrophobicContact CB-CG 4.41Å; R392-E405 HydrophobicContact CG-CB 4.4Å; R392-E405 IonicContact CZ-OE2 3.27Å; R392-E405 VanDerWaalsContact CZ-OE2 3.27Å; R392-E405 IonicContact NE-OE2 2.95Å; R392-E405 PolarHBondContact NE-OE2 3.49Å; R392-E405 IonicContact NH2-OE2 3.43Å; R392-E405 PolarHBondContact NH2-OE2 2.85Å
393C97Very high95Very high8 Ų833.6 Ų33.65%0.05417%0.168CC..EExtended strand (participates in β ladder)trans-64.6149.6169-63.10000110.5N359 Y397 F399 T404 C436N359-C393 CarbonylContact O-C 3.39Å; N359-C393 WeakPolarHBondContact O-CA 3.42Å; C393-Y397 WeakPolarHBondContact CB-O 3.21Å; C393-F399 WeakPolarHBondContact SG-CD2 3.38Å; C393-F399 WeakPolarHBondContact SG-CE2 3.15Å; C393-T404 PolarHBondContact N-O 3.28Å; C393-C436 HydrophobicContact CB-CB 3.79Å; C393-C436 WeakPolarHBondContact CB-SG 3.42Å; C393-C436 WeakPolarHBondContact SG-CB 3.43Å; C393-C436 CovalentContact SG-SG 2.05Å; C393-C436 PolarHBondContact SG-SG 3.06Å
394N96Very high94.9Very high50 Ų5035.9 Ų35.927%0.26718%0.182SC..PPolyproline II helixtrans-63.2152.9173.3-72.6-24.6000110.1N359 G396 Y397N359-N394 WeakPolarHBondContact O-CB 3.39Å; N359-N394 PolarHBondContact O-N 2.94Å; N394-G396 PolarHBondContact O-N 3Å; N394-Y397 HydrophobicContact CB-CD2 4.05Å; N394-Y397 PolarHBondContact O-N 3.18Å
395P92.6Very high94.9Very high89 Ų8937.7 Ų37.758%0.57819%0.19SC*.THydrogen-bonded Turntrans-51.4129.9177-2634.4000111.7
396G92.8Very high94.9Very high1 Ų137.5 Ų37.51%0.0119%0.189CC..THydrogen-bonded Turntrans87.95.8-178.100000115N394 A439 R480 N507N394-G396 PolarHBondContact O-N 3Å; G396-A439 WeakPolarHBondContact O-CB 3.39Å; G396-A439 PolarHBondContact O-N 3.05Å; G396-R480 PolarHBondContact O-NH1 3.44Å; G396-N507 VanDerWaalsContact CA-O 3.23Å; G396-N507 WeakPolarHBondContact CA-O 3.01Å; G396-N507 PolarHBondContact N-O 3.22Å
397Y96.1Very high94.9Very high57 Ų5740.2 Ų40.222%0.22420%0.202CC..EExtended strand (participates in β ladder)trans-125.6152.5172.9-62.7-93000111.1N359 C393 N394 C436 Q437 E438N359-Y397 HydrophobicContact CB-CD1 3.87Å; N359-Y397 HydrophobicContact CB-CD2 4.03Å; N359-Y397 HydrophobicContact CB-CE1 4.14Å; N359-Y397 HydrophobicContact CB-CE2 4.27Å; N359-Y397 HydrophobicContact CB-CG 3.82Å; N359-Y397 WeakPolarHBondContact ND2-CE1 3.42Å; C393-Y397 WeakPolarHBondContact CB-O 3.21Å; N394-Y397 HydrophobicContact CB-CD2 4.05Å; N394-Y397 PolarHBondContact O-N 3.18Å; Y397-C436 WeakPolarHBondContact CD1-O 3.21Å; Y397-Q437 CarbonylContact C-O 3.34Å; Y397-Q437 WeakPolarHBondContact CA-O 3.45Å; Y397-E438 HydrophobicContact CD1-CG 4.18Å; Y397-E438 HydrophobicContact CE1-CG 3.71Å
398L95.6Very high94.9Very high3 Ų340.2 Ų40.22%0.01620%0.202CC..EExtended strand (participates in β ladder)trans-138.8155.3-178.6-63.3173.1000110.9R402 T404 C436 Q437 A439L398-R402 HydrophobicContact CD1-CB 4.46Å; L398-T404 HydrophobicContact CD2-CG2 3.52Å; L398-C436 CarbonylContact O-C 3.59Å; L398-C436 WeakPolarHBondContact O-CA 3.45Å; L398-Q437 PolarHBondContact N-O 3.22Å; L398-Q437 PolarHBondContact O-N 3.48Å; L398-A439 HydrophobicContact CD1-CB 4Å; L398-A439 HydrophobicContact CG-CB 4.08Å
399F95.1Very high94.9Very high4 Ų439.7 Ų39.72%0.01820%0.199CC..  trans-69.1166.2166.2-73.2-80.6000111.1P357 I391 C393 D401 R402 T403 K406 P433P357-F399 HydrophobicContact CG-CE1 3.87Å; P357-F399 HydrophobicContact CG-CZ 4.38Å; I391-F399 HydrophobicContact CG2-CZ 4.35Å; C393-F399 WeakPolarHBondContact SG-CD2 3.38Å; C393-F399 WeakPolarHBondContact SG-CE2 3.15Å; F399-D401 WeakPolarHBondContact CB-OD1 3.43Å; F399-D401 PolarHBondContact O-N 2.84Å; F399-D401 VanDerWaalsContact O-N 3.15Å; F399-R402 WeakPolarHBondContact O-CA 3.49Å; F399-R402 PolarHBondContact O-N 2.85Å; F399-T403 WeakPolarHBondContact CD2-O 3.3Å; F399-T403 PolarHBondContact N-O 3.37Å; F399-K406 HydrophobicContact CD1-CG 3.93Å; F399-K406 HydrophobicContact CD2-CG 3.7Å; F399-K406 HydrophobicContact CE1-CB 4.35Å; F399-K406 HydrophobicContact CE1-CG 3.76Å; F399-K406 HydrophobicContact CE2-CB 4.01Å; F399-K406 HydrophobicContact CE2-CG 3.55Å; F399-K406 HydrophobicContact CG-CG 3.9Å; F399-K406 HydrophobicContact CZ-CB 3.86Å; F399-K406 HydrophobicContact CZ-CG 3.58Å; F399-P433 HydrophobicContact CD1-CG 3.75Å; F399-P433 HydrophobicContact CE1-CG 4.23Å
400N91.8Very high94.9Very high103 Ų10339.7 Ų39.755%0.55120%0.199SC*.THydrogen-bonded Turntrans-57.4-30.4-178.7-68.2-9.4000113.6R402N400-R402 PolarHBondContact O-N 2.81Å
401D92Very high94.8Very high83 Ų8342.1 Ų42.144%0.44421%0.21SC..THydrogen-bonded Turntrans-87.912.9176.169.6-18.9000113.3F399 T403 K406F399-D401 WeakPolarHBondContact CB-OD1 3.43Å; F399-D401 PolarHBondContact O-N 2.84Å; F399-D401 VanDerWaalsContact O-N 3.15Å; D401-T403 PolarHBondContact O-N 3.34Å; D401-T403 WeakPolarHBondContact OD1-CB 3.2Å; D401-T403 PolarHBondContact OD1-N 2.89Å; D401-T403 PolarHBondContact OD1-OG1 2.78Å; D401-T403 WeakPolarHBondContact OD2-CG2 3.2Å; D401-T403 PolarHBondContact OD2-OG1 3.02Å; D401-K406 IonicContact OD1-NZ 3.65Å; D401-K406 WeakPolarHBondContact OD2-CE 3.17Å; D401-K406 IonicContact OD2-NZ 2.77Å; D401-K406 PolarHBondContact OD2-NZ 2.7Å
402R91Very high94.8Very high85 Ų8542.9 Ų42.932%0.32121%0.214SC..SBendtrans63.617.4-178.8-47-133.676.2122.311.4115.1L398 F399 N400 T440L398-R402 HydrophobicContact CD1-CB 4.46Å; F399-R402 WeakPolarHBondContact O-CA 3.49Å; F399-R402 PolarHBondContact O-N 2.85Å; N400-R402 PolarHBondContact O-N 2.81Å; R402-T440 VanDerWaalsContact CZ-O 3.22Å; R402-T440 PolarHBondContact NH1-O 3.21Å; R402-T440 PolarHBondContact NH1-OG1 3.01Å; R402-T440 VanDerWaalsContact NH2-N 3.12Å; R402-T440 PolarHBondContact NH2-O 2.86Å; R402-T440 PolarHBondContact NH2-OG1 3.06Å
403T93.5Very high94.8Very high49 Ų4940.1 Ų40.130%0.30121%0.208SC..  trans-81.8155.4170.162.40000111.1F399 D401 K406F399-T403 WeakPolarHBondContact CD2-O 3.3Å; F399-T403 PolarHBondContact N-O 3.37Å; D401-T403 PolarHBondContact O-N 3.34Å; D401-T403 WeakPolarHBondContact OD1-CB 3.2Å; D401-T403 PolarHBondContact OD1-N 2.89Å; D401-T403 PolarHBondContact OD1-OG1 2.78Å; D401-T403 WeakPolarHBondContact OD2-CG2 3.2Å; D401-T403 PolarHBondContact OD2-OG1 3.02Å; T403-K406 WeakPolarHBondContact OG1-CE 3.31Å
404T93.6Very high94.7Very high52 Ų5244.6 Ų44.632%0.31924%0.237SC..SBendtrans-92.2-19.5177530000112.9R392 C393 L398 Y508R392-T404 WeakPolarHBondContact CA-O 3.49Å; R392-T404 VanDerWaalsContact CG-O 3.3Å; R392-T404 WeakPolarHBondContact CG-O 3.32Å; C393-T404 PolarHBondContact N-O 3.28Å; L398-T404 HydrophobicContact CD2-CG2 3.52Å; T404-Y508 HydrophobicContact CG2-CD1 3.72Å; T404-Y508 HydrophobicContact CG2-CE1 4.37Å
405E95Very high94.5Very high51 Ų5146.5 Ų46.524%0.23827%0.268CS..EExtended strand (participates in β ladder)trans-143.9140-168.3-170.3176.4128.700110.4S390 I391 R392S390-E405 WeakPolarHBondContact CB-OE1 3.42Å; S390-E405 WeakPolarHBondContact OG-CG 3.18Å; S390-E405 PolarHBondContact OG-OE1 3.24Å; I391-E405 CarbonylContact O-C 3.45Å; I391-E405 VanDerWaalsContact O-CA 3.31Å; I391-E405 WeakPolarHBondContact O-CA 3.49Å; R392-E405 HydrophobicContact CB-CG 4.41Å; R392-E405 HydrophobicContact CG-CB 4.4Å; R392-E405 IonicContact CZ-OE2 3.27Å; R392-E405 VanDerWaalsContact CZ-OE2 3.27Å; R392-E405 IonicContact NE-OE2 2.95Å; R392-E405 PolarHBondContact NE-OE2 3.49Å; R392-E405 IonicContact NH2-OE2 3.43Å; R392-E405 PolarHBondContact NH2-OE2 2.85Å
406K96.2Very high94.5Very high33 Ų3343.3 Ų43.314%0.14325%0.248CC..EExtended strand (participates in β ladder)trans-125.4150.8172.9-71.2-63.1-173.2-177.40109.5I391 F399 D401 T403 T428 L432I391-K406 PolarHBondContact N-O 3.49Å; I391-K406 PolarHBondContact O-N 3.17Å; F399-K406 HydrophobicContact CD1-CG 3.93Å; F399-K406 HydrophobicContact CD2-CG 3.7Å; F399-K406 HydrophobicContact CE1-CB 4.35Å; F399-K406 HydrophobicContact CE1-CG 3.76Å; F399-K406 HydrophobicContact CE2-CB 4.01Å; F399-K406 HydrophobicContact CE2-CG 3.55Å; F399-K406 HydrophobicContact CG-CG 3.9Å; F399-K406 HydrophobicContact CZ-CB 3.86Å; F399-K406 HydrophobicContact CZ-CG 3.58Å; D401-K406 IonicContact OD1-NZ 3.65Å; D401-K406 WeakPolarHBondContact OD2-CE 3.17Å; D401-K406 IonicContact OD2-NZ 2.77Å; D401-K406 PolarHBondContact OD2-NZ 2.7Å; T403-K406 WeakPolarHBondContact OG1-CE 3.31Å; K406-T428 HydrophobicContact CB-CG2 4.07Å; K406-T428 HydrophobicContact CD-CG2 4.08Å; K406-T428 HydrophobicContact CG-CG2 4.42Å; K406-L432 HydrophobicContact CB-CD2 4.01Å; K406-L432 HydrophobicContact CG-CD2 4.09Å
407Q96.4Very high94.5Very high58 Ų5847.2 Ų47.227%0.27127%0.269SS..EExtended strand (participates in β ladder)trans-121.9132-176.5-67.2179.9-100110.2V388 I389 Y425 T428V388-Q407 HydrophobicContact CG1-CB 3.97Å; V388-Q407 HydrophobicContact CG1-CG 4.39Å; I389-Q407 VanDerWaalsContact O-CA 3.29Å; I389-Q407 WeakPolarHBondContact O-CA 3.03Å; Q407-Y425 HydrophobicContact CB-CD1 4.17Å; Q407-Y425 PolarHBondContact O-N 3.22Å; Q407-T428 PolarHBondContact N-OG1 2.87Å; Q407-T428 WeakPolarHBondContact O-CB 3.16Å; Q407-T428 PolarHBondContact O-OG1 2.81Å; Q407-T428 VanDerWaalsContact O-OG1 3.04Å
408V96.7Very high94.5Very high1 Ų146.2 Ų46.21%0.00627%0.269CS..EExtended strand (participates in β ladder)trans-124.6149.3176.2-59.80000108.1L352 V388 I389 I391 R423 T428 L430 L432L352-V408 HydrophobicContact CD1-CG2 3.74Å; V388-V408 CarbonylContact C-O 3.52Å; V388-V408 WeakPolarHBondContact CA-O 3.26Å; I389-V408 HydrophobicContact CB-CG2 3.87Å; I389-V408 HydrophobicContact CD1-CG2 4.24Å; I389-V408 HydrophobicContact CG2-CG2 4.35Å; I389-V408 PolarHBondContact N-O 2.93Å; I389-V408 PolarHBondContact O-N 3.09Å; I391-V408 HydrophobicContact CD1-CG1 4.18Å; I391-V408 HydrophobicContact CD1-CG2 3.94Å; V408-R423 CarbonylContact C-O 3.52Å; V408-R423 WeakPolarHBondContact CA-O 3.35Å; V408-T428 HydrophobicContact CG1-CG2 4.46Å; V408-L430 HydrophobicContact CG1-CD2 3.82Å; V408-L432 HydrophobicContact CG1-CD1 4.49Å
409S96.5Very high94.5Very high1 Ų151.6 Ų51.61%0.00729%0.294CS..EExtended strand (participates in β ladder)trans-132139.6-178.2-161.50000112.4R368 N387 E411 Y422 R423R368-S409 VanDerWaalsContact NH2-CB 3.3Å; R368-S409 PolarHBondContact NH2-OG 3.3Å; N387-S409 VanDerWaalsContact O-CA 3.22Å; N387-S409 WeakPolarHBondContact O-CA 3.3Å; N387-S409 WeakPolarHBondContact O-CB 3.43Å; N387-S409 PolarHBondContact O-OG 2.81Å; S409-E411 PolarHBondContact O-N 3.18Å; S409-Y422 WeakPolarHBondContact O-CA 3.47Å; S409-R423 PolarHBondContact N-O 3.21Å; S409-R423 PolarHBondContact O-N 3.33Å
410C96.8Very high94.5Very high0 Ų052.3 Ų52.30%030%0.303CS..EExtended strand (participates in β ladder)trans-80.9112.3173.4177.80000109.4C347 Y383 G386 N387 Y422C347-C410 HydrophobicContact CB-CB 3.93Å; C347-C410 WeakPolarHBondContact CB-SG 3.33Å; C347-C410 WeakPolarHBondContact SG-CA 3.43Å; C347-C410 WeakPolarHBondContact SG-CB 3.27Å; C347-C410 CovalentContact SG-SG 2.03Å; C347-C410 PolarHBondContact SG-SG 3.27Å; Y383-C410 PolarHBondContact O-SG 3.08Å; G386-C410 PolarHBondContact N-O 2.82Å; N387-C410 PolarHBondContact O-N 2.91Å; C410-Y422 HydrophobicContact CB-CD1 4.41Å; C410-Y422 HydrophobicContact CB-CE1 4.18Å
411E95.6Very high94.7Very high55 Ų5550.7 Ų50.726%0.25729%0.292SS..EExtended strand (participates in β ladder)trans-118.6167.5178.4-62.6-161.4165.200110.7R368 S409 G420 E421 R423R368-E411 IonicContact CZ-OE1 3.84Å; R368-E411 VanDerWaalsContact CZ-OE1 3.23Å; R368-E411 IonicContact NH1-OE1 3.02Å; R368-E411 PolarHBondContact NH1-OE1 3.46Å; R368-E411 VanDerWaalsContact NH2-CG 3.26Å; R368-E411 IonicContact NH2-OE1 2.81Å; R368-E411 PolarHBondContact NH2-OE1 2.85Å; S409-E411 PolarHBondContact O-N 3.18Å; E411-G420 CarbonylContact O-C 3.59Å; E411-G420 WeakPolarHBondContact O-CA 3.38Å; E411-E421 PolarHBondContact N-O 3.39Å; E411-E421 PolarHBondContact O-N 2.93Å; E411-R423 VanDerWaalsContact OE2-CD 3.23Å; E411-R423 WeakPolarHBondContact OE2-CD 3.21Å
412L96Very high94.9Very high16 Ų1647.2 Ų47.28%0.08427%0.272CS..EExtended strand (participates in β ladder)trans-77.7143.2171.7-69.8172.2000110.5R305 V345 Y385 E419R305-L412 HydrophobicContact CG-CD1 3.91Å; V345-L412 HydrophobicContact CB-CD2 3.98Å; V345-L412 HydrophobicContact CG1-CD2 3.87Å; V345-L412 HydrophobicContact CG2-CD2 3.92Å; Y385-L412 HydrophobicContact CD2-CD2 4.34Å; Y385-L412 HydrophobicContact CD2-CG 3.83Å; Y385-L412 HydrophobicContact CE2-CB 4.39Å; Y385-L412 HydrophobicContact CE2-CD1 4.16Å; Y385-L412 HydrophobicContact CE2-CG 3.67Å; L412-E419 WeakPolarHBondContact CA-O 3.49Å; L412-E419 WeakPolarHBondContact CD2-O 3.48Å
413V95.4Very high95.1Very high44 Ų4447.5 Ų47.527%0.26727%0.274SS..PPolyproline II helixtrans-60135.1168.4176.40000108.9G415 S416 E419 E421V413-G415 PolarHBondContact O-N 2.81Å; V413-G415 VanDerWaalsContact O-N 3.11Å; V413-S416 PolarHBondContact O-N 3.15Å; V413-E419 HydrophobicContact CB-CB 4.41Å; V413-E419 HydrophobicContact CG2-CB 4.02Å; V413-E419 PolarHBondContact N-O 3.3Å; V413-E421 HydrophobicContact CG2-CB 3.82Å
414P93.3Very high95.2Very high101 Ų10146.8 Ų46.866%0.65628%0.276SS*.THydrogen-bonded Turntrans-55.4119.6177.8-2634.6000112.1
415G92.2Very high95.3Very high90 Ų9048.2 Ų48.293%0.92828%0.276SS*.THydrogen-bonded Turntrans89.8-9.3-178.400000114.9V413V413-G415 PolarHBondContact O-N 2.81Å; V413-G415 VanDerWaalsContact O-N 3.11Å
416S94Very high95.2Very high22 Ų2250.6 Ų50.615%0.15430%0.298CS..  trans-98.8146.2171.2-171.30000111.3V413 T418 E419V413-S416 PolarHBondContact O-N 3.15Å; S416-T418 PolarHBondContact OG-N 3.44Å; S416-E419 WeakPolarHBondContact OG-CB 3.04Å; S416-E419 PolarHBondContact OG-N 3.2Å
417N92.6Very high94.9Very high83 Ų8352.3 Ų52.344%0.44433%0.325SS..SBendtrans-108.3-5.5170.8-69.6-38.7000112.6T316T316-N417 HydrophobicContact CG2-CB 3.96Å
418T94.9Very high94.8Very high37 Ų3750.2 Ų50.223%0.22732%0.316CS..SBendtrans-122.7-15.9-170.757.90000112.9V308 T316 V345 S416V308-T418 HydrophobicContact CG1-CG2 3.79Å; T316-T418 HydrophobicContact CG2-CG2 4.22Å; V345-T418 VanDerWaalsContact CG1-O 3.32Å; V345-T418 WeakPolarHBondContact CG1-O 3.46Å; S416-T418 PolarHBondContact OG-N 3.44Å
419E95.3Very high94.6Very high116 Ų11657 Ų5754%0.54235%0.351SS..  trans-109.7133.1-177.1-62.6177.9171.700111.3L412 V413 S416L412-E419 WeakPolarHBondContact CA-O 3.49Å; L412-E419 WeakPolarHBondContact CD2-O 3.48Å; V413-E419 HydrophobicContact CB-CB 4.41Å; V413-E419 HydrophobicContact CG2-CB 4.02Å; V413-E419 PolarHBondContact N-O 3.3Å; S416-E419 WeakPolarHBondContact OG-CB 3.04Å; S416-E419 PolarHBondContact OG-N 3.2Å
420G95.7Very high94.4Very high19 Ų1959.8 Ų59.820%0.19637%0.365CS..EExtended strand (participates in β ladder)trans-104.6147.9176.500000112.8E411E411-G420 CarbonylContact O-C 3.59Å; E411-G420 WeakPolarHBondContact O-CA 3.38Å
421E95.7Very high94.3Very high69 Ų6965.4 Ų65.432%0.32240%0.402SS..EExtended strand (participates in β ladder)trans-135144175.5-178.7-173.3-170.700110C347 E411 V413 R423C347-E421 PolarHBondContact SG-N 2.78Å; C347-E421 VanDerWaalsContact SG-N 3.43Å; E411-E421 PolarHBondContact N-O 3.39Å; E411-E421 PolarHBondContact O-N 2.93Å; V413-E421 HydrophobicContact CG2-CB 3.82Å; E421-R423 IonicContact OE1-NH2 2.75Å; E421-R423 IonicContact OE2-CZ 3.11Å; E421-R423 IonicContact OE2-NE 2.83Å; E421-R423 IonicContact OE2-NH2 2.56Å; E421-R423 PolarHBondContact OE2-NH2 3.47Å
422Y96.7Very high94.2Very high10 Ų1063.7 Ų63.74%0.03939%0.394CS..EExtended strand (participates in β ladder)trans-79.7130.4173.7-65.1-74.2000111.7C347 N348 E351 L352 Y383 I389 S409 C410C347-Y422 HydrophobicContact CB-CD1 4.31Å; C347-Y422 HydrophobicContact CB-CD2 4.22Å; C347-Y422 HydrophobicContact CB-CE1 3.67Å; C347-Y422 HydrophobicContact CB-CE2 3.56Å; C347-Y422 VanDerWaalsContact CB-OH 3.29Å; C347-Y422 WeakPolarHBondContact CB-OH 3.1Å; N348-Y422 VanDerWaalsContact O-CE2 3.27Å; N348-Y422 WeakPolarHBondContact O-CE2 3.08Å; N348-Y422 PolarHBondContact O-OH 2.64Å; E351-Y422 HydrophobicContact CB-CD2 4.37Å; E351-Y422 HydrophobicContact CB-CE2 4.21Å; E351-Y422 HydrophobicContact CG-CD2 4.15Å; E351-Y422 HydrophobicContact CG-CE2 4.49Å; L352-Y422 HydrophobicContact CB-CE1 4.23Å; L352-Y422 HydrophobicContact CB-CE2 3.89Å; L352-Y422 HydrophobicContact CD1-CD1 4.13Å; L352-Y422 HydrophobicContact CD1-CE1 3.96Å; L352-Y422 HydrophobicContact CD2-CE1 4.32Å; L352-Y422 HydrophobicContact CG-CE1 4.4Å; Y383-Y422 WeakPolarHBondContact CD1-OH 3.41Å; I389-Y422 HydrophobicContact CD1-CD1 4.33Å; I389-Y422 HydrophobicContact CD1-CE1 3.78Å; S409-Y422 WeakPolarHBondContact O-CA 3.47Å; C410-Y422 HydrophobicContact CB-CD1 4.41Å; C410-Y422 HydrophobicContact CB-CE1 4.18Å
423R95.7Very high94.1Very high91 Ų9164.8 Ų64.834%0.34340%0.402SS..EExtended strand (participates in β ladder)trans-123.2148.3173.9-68.3178.9178.7-81.2-10.5110.4V408 S409 E411 E421V408-R423 CarbonylContact C-O 3.52Å; V408-R423 WeakPolarHBondContact CA-O 3.35Å; S409-R423 PolarHBondContact N-O 3.21Å; S409-R423 PolarHBondContact O-N 3.33Å; E411-R423 VanDerWaalsContact OE2-CD 3.23Å; E411-R423 WeakPolarHBondContact OE2-CD 3.21Å; E421-R423 IonicContact OE1-NH2 2.75Å; E421-R423 IonicContact OE2-CZ 3.11Å; E421-R423 IonicContact OE2-NE 2.83Å; E421-R423 IonicContact OE2-NH2 2.56Å; E421-R423 PolarHBondContact OE2-NH2 3.47Å
424G95.5Very high94Very high34 Ų3466.8 Ų66.835%0.35142%0.424SS..EExtended strand (participates in β ladder)trans-64.7136.1174.100000111.1T428G424-T428 VanDerWaalsContact CA-O 3.28Å; G424-T428 WeakPolarHBondContact CA-O 3.47Å
425Y95.2Very high94.1Very high82 Ų8266.8 Ų66.832%0.32242%0.415SS..EExtended strand (participates in β ladder)trans-114.4152.3178.6-168.2-93.4000110.8V388 Q407 G427 T428V388-Y425 HydrophobicContact CG1-CD1 3.47Å; V388-Y425 VanDerWaalsContact CG1-CD1 3.47Å; V388-Y425 HydrophobicContact CG1-CD2 4.39Å; V388-Y425 HydrophobicContact CG1-CE1 3.93Å; V388-Y425 HydrophobicContact CG1-CG 3.73Å; V388-Y425 HydrophobicContact CG2-CD1 4.24Å; V388-Y425 HydrophobicContact CG2-CD2 3.92Å; V388-Y425 HydrophobicContact CG2-CE1 4.18Å; V388-Y425 HydrophobicContact CG2-CE2 3.86Å; V388-Y425 HydrophobicContact CG2-CG 4.11Å; Q407-Y425 HydrophobicContact CB-CD1 4.17Å; Q407-Y425 PolarHBondContact O-N 3.22Å; Y425-G427 VanDerWaalsContact C-N 3.26Å; Y425-G427 PolarHBondContact O-N 3.33Å; Y425-T428 VanDerWaalsContact O-CB 3.23Å; Y425-T428 WeakPolarHBondContact O-CB 3.27Å; Y425-T428 PolarHBondContact O-N 2.84Å; Y425-T428 PolarHBondContact O-OG1 2.96Å
426S92.1Very high94.3Very high101 Ų10162.6 Ų62.671%0.70637%0.371SS*.THydrogen-bonded Turntrans51.140.8179.4-169.60000114T428S426-T428 VanDerWaalsContact C-N 3.35Å
427G90.1Very high94.4Very high68 Ų6866.6 Ų66.670%0.70139%0.388SS*.THydrogen-bonded Turntrans81.67.2179.700000115.1Y425Y425-G427 VanDerWaalsContact C-N 3.26Å; Y425-G427 PolarHBondContact O-N 3.33Å
428T95Very high94.4Very high14 Ų1468 Ų689%0.08639%0.392CS..  trans-66.1133.4169.4-56.70000109.8K406 Q407 V408 G424 Y425 S426 L432K406-T428 HydrophobicContact CB-CG2 4.07Å; K406-T428 HydrophobicContact CD-CG2 4.08Å; K406-T428 HydrophobicContact CG-CG2 4.42Å; Q407-T428 PolarHBondContact N-OG1 2.87Å; Q407-T428 WeakPolarHBondContact O-CB 3.16Å; Q407-T428 PolarHBondContact O-OG1 2.81Å; Q407-T428 VanDerWaalsContact O-OG1 3.04Å; V408-T428 HydrophobicContact CG1-CG2 4.46Å; G424-T428 VanDerWaalsContact CA-O 3.28Å; G424-T428 WeakPolarHBondContact CA-O 3.47Å; Y425-T428 VanDerWaalsContact O-CB 3.23Å; Y425-T428 WeakPolarHBondContact O-CB 3.27Å; Y425-T428 PolarHBondContact O-N 2.84Å; Y425-T428 PolarHBondContact O-OG1 2.96Å; S426-T428 VanDerWaalsContact C-N 3.35Å; T428-L432 HydrophobicContact CG2-CD2 3.63Å
429I92.9Very high94.4Very high145 Ų14566.3 Ų66.374%0.74438%0.381SS*.  trans-106.9130.9175.9-58.4170.1000107.4
430L92.4Very high94.3Very high58 Ų5862.4 Ų62.430%0.30437%0.365SS..SBendtrans-98.5148.6176.2-69178.7000110.9V408 L432V408-L430 HydrophobicContact CG1-CD2 3.82Å; L430-L432 HydrophobicContact CD2-CD2 4.29Å; L430-L432 HydrophobicContact CD2-CG 3.88Å
431P93.2Very high94.1Very high119 Ų11961.5 Ų61.577%0.77336%0.356SS*.SBendcis-73.2153.4-1.831.4-35.4000112.8
432L94.1Very high94Very high18 Ų1861.2 Ų61.29%0.09436%0.356CS..PPolyproline II helixtrans-65.3154.1172.2-68.3-179.4000110.8P357 I391 K406 V408 T428 L430P357-L432 HydrophobicContact CG-CB 4.18Å; P357-L432 HydrophobicContact CG-CD1 4.4Å; I391-L432 HydrophobicContact CD1-CD1 3.51Å; K406-L432 HydrophobicContact CB-CD2 4.01Å; K406-L432 HydrophobicContact CG-CD2 4.09Å; V408-L432 HydrophobicContact CG1-CD1 4.49Å; T428-L432 HydrophobicContact CG2-CD2 3.63Å; L430-L432 HydrophobicContact CD2-CD2 4.29Å; L430-L432 HydrophobicContact CD2-CG 3.88Å
433P93.8Very high93.8Very high39 Ų3964 Ų6425%0.25337%0.367SS..PPolyproline II helixtrans-61149174.126.9-34.9000110.9P357 F399 E435P357-P433 VanDerWaalsContact CB-O 3.26Å; P357-P433 WeakPolarHBondContact CB-O 3.41Å; P357-P433 VanDerWaalsContact CG-O 3.27Å; P357-P433 WeakPolarHBondContact CG-O 3.46Å; F399-P433 HydrophobicContact CD1-CG 3.75Å; F399-P433 HydrophobicContact CE1-CG 4.23Å; P433-E435 PolarHBondContact O-N 3.45Å
434A94.1Very high93.7Very high86 Ų8664.3 Ų64.371%0.71137%0.372SS*.SBendtrans-64.6-23.7-175.100000114.2P357 K358P357-A434 WeakPolarHBondContact CA-O 3.48Å; K358-A434 PolarHBondContact N-O 2.93Å
435E95.6Very high93.4Very high102 Ų10266.4 Ų66.448%0.47737%0.373SS..BIsolated β-bridgetrans-148146179.763.4-176-173.100112K358 P433K358-E435 HydrophobicContact CB-CB 3.84Å; P433-E435 PolarHBondContact O-N 3.45Å
436C96.8Very high93.3Very high2 Ų262.5 Ų62.51%0.01436%0.358CS..PPolyproline II helixtrans-76.9133.6164.2-62.60000109.4K358 N359 C393 Y397 L398K358-C436 PolarHBondContact O-N 3.47Å; N359-C436 HydrophobicContact CB-CB 4.3Å; C393-C436 HydrophobicContact CB-CB 3.79Å; C393-C436 WeakPolarHBondContact CB-SG 3.42Å; C393-C436 WeakPolarHBondContact SG-CB 3.43Å; C393-C436 CovalentContact SG-SG 2.05Å; C393-C436 PolarHBondContact SG-SG 3.06Å; Y397-C436 WeakPolarHBondContact CD1-O 3.21Å; L398-C436 CarbonylContact O-C 3.59Å; L398-C436 WeakPolarHBondContact O-CA 3.45Å
437Q95.2Very high93.3Very high106 Ų10660.8 Ų60.850%0.49534%0.343SS..EExtended strand (participates in β ladder)trans-84.5154.7179.6-63.9-175.9-13.500111.2Y397 L398 A439Y397-Q437 CarbonylContact C-O 3.34Å; Y397-Q437 WeakPolarHBondContact CA-O 3.45Å; L398-Q437 PolarHBondContact N-O 3.22Å; L398-Q437 PolarHBondContact O-N 3.48Å; Q437-A439 PolarHBondContact O-N 3.06Å
438E93.4Very high93.3Very high113 Ų11359.6 Ų59.653%0.52832%0.32SS..EExtended strand (participates in β ladder)trans-59140.1175.6-68.9-169.817100111.8Y397 T440Y397-E438 HydrophobicContact CD1-CG 4.18Å; Y397-E438 HydrophobicContact CE1-CG 3.71Å; E438-T440 PolarHBondContact O-N 3.31Å
439A93.3Very high93.1Very high0 Ų063.8 Ų63.80%034%0.339CS..PPolyproline II helixtrans-65.7127.7177.600000110.5G396 L398 Q437 R480 N507G396-A439 WeakPolarHBondContact O-CB 3.39Å; G396-A439 PolarHBondContact O-N 3.05Å; L398-A439 HydrophobicContact CD1-CB 4Å; L398-A439 HydrophobicContact CG-CB 4.08Å; Q437-A439 PolarHBondContact O-N 3.06Å; A439-R480 WeakPolarHBondContact O-CB 3.42Å; A439-R480 PolarHBondContact O-N 2.97Å; A439-N507 WeakPolarHBondContact CB-O 3.31Å
440T93.2Very high92.8Very high34 Ų3462.4 Ų62.421%0.20934%0.339CS..EExtended strand (participates in β ladder)trans-129.2142.8174.164.90000108.7R402 E438 P477 Y478R402-T440 VanDerWaalsContact CZ-O 3.22Å; R402-T440 PolarHBondContact NH1-O 3.21Å; R402-T440 PolarHBondContact NH1-OG1 3.01Å; R402-T440 VanDerWaalsContact NH2-N 3.12Å; R402-T440 PolarHBondContact NH2-O 2.86Å; R402-T440 PolarHBondContact NH2-OG1 3.06Å; E438-T440 PolarHBondContact O-N 3.31Å; T440-P477 WeakPolarHBondContact OG1-CB 3.46Å; T440-Y478 CarbonylContact C-O 3.58Å; T440-Y478 WeakPolarHBondContact CA-O 3.46Å; T440-Y478 VanDerWaalsContact CB-O 3.26Å; T440-Y478 WeakPolarHBondContact CB-O 3.32Å
441C93.1Very high92.7Very high0 Ų066 Ų660%036%0.358CS..EExtended strand (participates in β ladder)trans-92.5136.7179-59.40000111.2P477 Y478 C505 W511C441-P477 CarbonylContact O-C 3.54Å; C441-P477 WeakPolarHBondContact O-CA 3.49Å; C441-Y478 PolarHBondContact N-O 2.99Å; C441-Y478 PolarHBondContact O-N 3.08Å; C441-C505 HydrophobicContact CB-CB 3.84Å; C441-C505 WeakPolarHBondContact CB-SG 3.43Å; C441-C505 PolarHBondContact N-SG 2.8Å; C441-C505 WeakPolarHBondContact SG-CA 3.19Å; C441-C505 WeakPolarHBondContact SG-CB 3.24Å; C441-C505 CovalentContact SG-SG 2.04Å; C441-C505 PolarHBondContact SG-SG 3.48Å; C441-W511 HydrophobicContact CB-CD2 4.01Å; C441-W511 VanDerWaalsContact CB-CE2 3.46Å; C441-W511 HydrophobicContact CB-CG 4.39Å; C441-W511 HydrophobicContact CB-CH2 4.37Å; C441-W511 HydrophobicContact CB-CZ2 3.68Å
442L93Very high92.6Very high63 Ų6362.5 Ų62.533%0.3333%0.33SS..  trans-68.8138.8178.5-71175.8000110.6E444 P477 W511L442-E444 VanDerWaalsContact C-N 3.3Å; L442-E444 WeakPolarHBondContact CB-OE2 3.05Å; L442-P477 HydrophobicContact CD2-CG 4.44Å; L442-W511 PolarHBondContact O-NE1 2.87Å
443Y92.6Very high92.6Very high68 Ų6863.8 Ų63.827%0.26734%0.337SS..SBendtrans-73.7-27.2-17876.8-88.4000111.3Q445 A446 V447 H473Y443-Q445 PolarHBondContact O-N 2.99Å; Y443-A446 CarbonylContact O-C 3.54Å; Y443-A446 WeakPolarHBondContact O-CA 3.26Å; Y443-A446 WeakPolarHBondContact O-CB 3.49Å; Y443-A446 PolarHBondContact O-N 3.02Å; Y443-V447 HydrophobicContact CD2-CG2 4.11Å; Y443-V447 HydrophobicContact CE2-CG2 4.43Å; Y443-V447 WeakPolarHBondContact O-CG2 3.39Å; Y443-V447 PolarHBondContact O-N 2.6Å; Y443-H473 HydrophobicContact CD2-CB 3.78Å; Y443-H473 HydrophobicContact CG-CB 4.2Å
444E92.1Very high92.5Very high98 Ų9862.3 Ų62.346%0.45833%0.327SS..G310 helixtrans-57.6-35.5179.6-64.684.8170.100111.9L442 A446 V447L442-E444 VanDerWaalsContact C-N 3.3Å; L442-E444 WeakPolarHBondContact CB-OE2 3.05Å; E444-A446 PolarHBondContact O-N 3.41Å; E444-V447 PolarHBondContact O-N 2.82Å
445Q91Very high92.5Very high79 Ų7960.4 Ų60.437%0.36930%0.304SS..G310 helixtrans-76.5-10.3176.9-65.3177.6-26.300113.4Y443Y443-Q445 PolarHBondContact O-N 2.99Å
446A92Very high92.2Very high0 Ų059.4 Ų59.40%031%0.306CS..G310 helixtrans-107.20.8177.500000112.3Y443 E444 I448 H473 I484 Y486 I503 W511 L515Y443-A446 CarbonylContact O-C 3.54Å; Y443-A446 WeakPolarHBondContact O-CA 3.26Å; Y443-A446 WeakPolarHBondContact O-CB 3.49Å; Y443-A446 PolarHBondContact O-N 3.02Å; E444-A446 PolarHBondContact O-N 3.41Å; A446-I448 PolarHBondContact O-N 3.46Å; A446-H473 PolarHBondContact O-NE2 3.25Å; A446-I484 HydrophobicContact CB-CD1 4.09Å; A446-Y486 WeakPolarHBondContact CB-OH 3.22Å; A446-Y486 PolarHBondContact O-OH 2.96Å; A446-I503 HydrophobicContact CB-CD1 4Å; A446-W511 HydrophobicContact CB-CZ2 4.06Å; A446-L515 WeakPolarHBondContact O-CD2 3.17Å
447V92.3Very high92Very high65 Ų6564.3 Ų64.339%0.39433%0.325SS..PPolyproline II helixtrans-71.9129179.3179.30000110.2Y443 E444 Q449Y443-V447 HydrophobicContact CD2-CG2 4.11Å; Y443-V447 HydrophobicContact CE2-CG2 4.43Å; Y443-V447 WeakPolarHBondContact O-CG2 3.39Å; Y443-V447 PolarHBondContact O-N 2.6Å; E444-V447 PolarHBondContact O-N 2.82Å; V447-Q449 PolarHBondContact O-N 2.55Å
448I90.7Very high91.9Very high42 Ų4259.4 Ų59.422%0.21530%0.302CS..PPolyproline II helixtrans-65.1123174.5-53.4174.9000109.2A446 M454 E455 F458 Y486A446-I448 PolarHBondContact O-N 3.46Å; I448-M454 HydrophobicContact CD1-CB 4.42Å; I448-M454 HydrophobicContact CG2-CB 3.93Å; I448-M454 HydrophobicContact CG2-SD 4.5Å; I448-E455 VanDerWaalsContact CD1-O 3.29Å; I448-E455 WeakPolarHBondContact CD1-O 3.31Å; I448-F458 HydrophobicContact CD1-CD1 4.24Å; I448-Y486 HydrophobicContact CD1-CD1 3.57Å; I448-Y486 HydrophobicContact CD1-CE1 3.7Å; I448-Y486 HydrophobicContact CG1-CD1 3.63Å; I448-Y486 HydrophobicContact CG1-CE1 3.41Å; I448-Y486 VanDerWaalsContact CG1-CE1 3.41Å
449Q90.5Very high91.8Very high102 Ų10255.5 Ų55.548%0.47728%0.284SS..PPolyproline II helixtrans-85.4154.8172.8-62.4-174.7-10.300111.1V447 D451 Y452V447-Q449 PolarHBondContact O-N 2.55Å; Q449-D451 PolarHBondContact O-N 3.11Å; Q449-D451 VanDerWaalsContact O-N 3.16Å; Q449-Y452 HydrophobicContact CB-CD1 3.86Å; Q449-Y452 HydrophobicContact CB-CD2 4.06Å; Q449-Y452 HydrophobicContact CB-CE1 3.76Å; Q449-Y452 HydrophobicContact CB-CE2 3.96Å; Q449-Y452 HydrophobicContact CB-CG 4Å; Q449-Y452 VanDerWaalsContact CD-OH 3.22Å; Q449-Y452 HydrophobicContact CG-CD2 4.47Å; Q449-Y452 HydrophobicContact CG-CE1 4.12Å; Q449-Y452 HydrophobicContact CG-CE2 3.91Å; Q449-Y452 WeakPolarHBondContact O-CB 3.38Å; Q449-Y452 PolarHBondContact O-N 3.37Å; Q449-Y452 VanDerWaalsContact O-N 3.08Å; Q449-Y452 PolarHBondContact OE1-OH 3.29Å; Q449-Y452 VanDerWaalsContact OE1-OH 3.1Å
450P86.2Confident91.8Very high117 Ų11755.7 Ų55.776%0.7629%0.286SS*.G310 helixtrans-54.8-36.5-178.1-25.734.4000113.7Y452P450-Y452 PolarHBondContact O-N 2.63Å
451D89.4Confident91.7Very high132 Ų13256.7 Ų56.771%0.70629%0.288SS*.G310 helixtrans-81.1-0.8-174.9-56.5-26.9000113.4Q449 N453Q449-D451 PolarHBondContact O-N 3.11Å; Q449-D451 VanDerWaalsContact O-N 3.16Å; D451-N453 VanDerWaalsContact C-N 3.32Å; D451-N453 PolarHBondContact O-N 2.97Å; D451-N453 PolarHBondContact O-ND2 3.19Å
452Y92.8Very high91.3Very high47 Ų4761.7 Ų61.718%0.18431%0.31CS..G310 helixtrans-81.7-5.3-174.5-73.65.8000114.2Q449 P450 M454 L515 G517 C518Q449-Y452 HydrophobicContact CB-CD1 3.86Å; Q449-Y452 HydrophobicContact CB-CD2 4.06Å; Q449-Y452 HydrophobicContact CB-CE1 3.76Å; Q449-Y452 HydrophobicContact CB-CE2 3.96Å; Q449-Y452 HydrophobicContact CB-CG 4Å; Q449-Y452 VanDerWaalsContact CD-OH 3.22Å; Q449-Y452 HydrophobicContact CG-CD2 4.47Å; Q449-Y452 HydrophobicContact CG-CE1 4.12Å; Q449-Y452 HydrophobicContact CG-CE2 3.91Å; Q449-Y452 WeakPolarHBondContact O-CB 3.38Å; Q449-Y452 PolarHBondContact O-N 3.37Å; Q449-Y452 VanDerWaalsContact O-N 3.08Å; Q449-Y452 PolarHBondContact OE1-OH 3.29Å; Q449-Y452 VanDerWaalsContact OE1-OH 3.1Å; P450-Y452 PolarHBondContact O-N 2.63Å; Y452-M454 WeakPolarHBondContact O-CG 3.24Å; Y452-M454 PolarHBondContact O-N 3.01Å; Y452-M454 VanDerWaalsContact O-N 3.07Å; Y452-L515 HydrophobicContact CD2-CD2 4.18Å; Y452-L515 HydrophobicContact CD2-CG 4.07Å; Y452-L515 HydrophobicContact CE2-CD2 3.95Å; Y452-L515 HydrophobicContact CE2-CG 3.79Å; Y452-G517 CarbonylContact O-C 3.57Å; Y452-G517 WeakPolarHBondContact O-CA 3.48Å; Y452-C518 PolarHBondContact O-N 3.2Å
453N92.9Very high90.4Very high44 Ų4460.9 Ų60.924%0.23531%0.31CS..  trans50.534.9178.7-55.7-54.7000114.2D451 K489 Y492 C518D451-N453 VanDerWaalsContact C-N 3.32Å; D451-N453 PolarHBondContact O-N 2.97Å; D451-N453 PolarHBondContact O-ND2 3.19Å; N453-K489 WeakPolarHBondContact O-CB 3.47Å; N453-K489 WeakPolarHBondContact O-CG 3.35Å; N453-K489 PolarHBondContact O-N 3.26Å; N453-Y492 HydrophobicContact CB-CD1 3.45Å; N453-Y492 VanDerWaalsContact CB-CD1 3.45Å; N453-Y492 HydrophobicContact CB-CD2 4.07Å; N453-Y492 HydrophobicContact CB-CE1 3.61Å; N453-Y492 HydrophobicContact CB-CE2 4.21Å; N453-Y492 HydrophobicContact CB-CG 3.71Å; N453-Y492 VanDerWaalsContact ND2-CE1 3.26Å; N453-Y492 WeakPolarHBondContact ND2-CE1 3.35Å; N453-C518 HydrophobicContact CB-CB 4.44Å; N453-C518 PolarHBondContact ND2-O 2.75Å
454M93Very high89.5Confident8 Ų865.7 Ų65.74%0.03934%0.34CS..EExtended strand (participates in β ladder)trans-103.7154178.3-73.3173.4176.300111.4I448 Y452 Y486 F487 K489 L501 L515 I516 C518I448-M454 HydrophobicContact CD1-CB 4.42Å; I448-M454 HydrophobicContact CG2-CB 3.93Å; I448-M454 HydrophobicContact CG2-SD 4.5Å; Y452-M454 WeakPolarHBondContact O-CG 3.24Å; Y452-M454 PolarHBondContact O-N 3.01Å; Y452-M454 VanDerWaalsContact O-N 3.07Å; M454-Y486 HydrophobicContact SD-CD1 4.18Å; M454-Y486 HydrophobicContact SD-CG 4.04Å; M454-F487 CarbonylContact C-O 3.43Å; M454-F487 VanDerWaalsContact CA-O 3.31Å; M454-F487 WeakPolarHBondContact CA-O 3.36Å; M454-F487 WeakPolarHBondContact CB-O 3.44Å; M454-K489 WeakPolarHBondContact O-CE 3.41Å; M454-L501 HydrophobicContact CE-CB 4.42Å; M454-L501 HydrophobicContact CE-CD2 4.19Å; M454-L515 HydrophobicContact CE-CD1 4Å; M454-L515 HydrophobicContact SD-CD1 4.08Å; M454-I516 WeakPolarHBondContact CE-O 3.48Å; M454-C518 VanDerWaalsContact CG-SG 3.56Å
455E92.8Very high88.7Confident47 Ų4768.3 Ų68.322%0.2236%0.356CS..EExtended strand (participates in β ladder)trans-62.8147.7168.7-67.8-62.9164.300110.5I448 Y457 F487I448-E455 VanDerWaalsContact CD1-O 3.29Å; I448-E455 WeakPolarHBondContact CD1-O 3.31Å; E455-Y457 HydrophobicContact CB-CD1 3.85Å; E455-Y457 HydrophobicContact CB-CE1 3.54Å; E455-Y457 HydrophobicContact CG-CE1 3.8Å; E455-Y457 PolarHBondContact O-N 3.29Å; E455-F487 HydrophobicContact CB-CB 4.22Å; E455-F487 HydrophobicContact CG-CB 4.15Å; E455-F487 PolarHBondContact N-O 2.83Å
456P90Very high88.1Confident81 Ų8168.3 Ų68.353%0.52636%0.358SS..EExtended strand (participates in β ladder)trans-72.5-12.8-177.330.3-35.5000113.2T471P456-T471 WeakPolarHBondContact O-CA 3.34Å
457Y91.6Very high87.8Confident104 Ų10472.1 Ų72.141%0.40838%0.382SS..EExtended strand (participates in β ladder)trans-101.3146.6177.166.6-88000111.1E455 L470 F487E455-Y457 HydrophobicContact CB-CD1 3.85Å; E455-Y457 HydrophobicContact CB-CE1 3.54Å; E455-Y457 HydrophobicContact CG-CE1 3.8Å; E455-Y457 PolarHBondContact O-N 3.29Å; Y457-L470 WeakPolarHBondContact CA-O 3Å; Y457-F487 AromaticContact CD2-CD2 3.86Å; Y457-F487 HydrophobicContact CD2-CD2 3.86Å; Y457-F487 HydrophobicContact CD2-CE2 4.08Å; Y457-F487 AromaticContact CE2-CD2 3.42Å; Y457-F487 HydrophobicContact CE2-CD2 3.42Å; Y457-F487 VanDerWaalsContact CE2-CD2 3.42Å; Y457-F487 AromaticContact CE2-CE2 3.75Å; Y457-F487 HydrophobicContact CE2-CE2 3.75Å; Y457-F487 HydrophobicContact CE2-CG 4.17Å
458F93.4Very high87.5Confident4 Ų473.4 Ų73.42%0.01838%0.384CS..EExtended strand (participates in β ladder)trans-145.1160.3179.255.3-90.1000110.2I448 V460 L470 H473 I484 R485 Y486I448-F458 HydrophobicContact CD1-CD1 4.24Å; F458-V460 HydrophobicContact CD2-CG2 3.85Å; F458-V460 HydrophobicContact CE2-CG2 3.72Å; F458-L470 HydrophobicContact CD2-CB 4.37Å; F458-L470 HydrophobicContact CE2-CB 3.79Å; F458-L470 HydrophobicContact CE2-CD1 4.3Å; F458-L470 HydrophobicContact CZ-CB 3.9Å; F458-L470 PolarHBondContact N-O 2.94Å; F458-L470 PolarHBondContact O-N 2.84Å; F458-H473 AromaticContact CE1-NE2 3.91Å; F458-H473 AromaticContact CE2-CE1 3.6Å; F458-H473 AromaticContact CE2-ND1 3.82Å; F458-H473 AromaticContact CZ-CD2 3.83Å; F458-H473 AromaticContact CZ-CE1 3.51Å; F458-H473 AromaticContact CZ-CG 3.89Å; F458-H473 AromaticContact CZ-ND1 3.69Å; F458-H473 AromaticContact CZ-NE2 3.58Å; F458-I484 HydrophobicContact CB-CG2 4.23Å; F458-I484 HydrophobicContact CD2-CG2 3.69Å; F458-I484 HydrophobicContact CE2-CG2 4.46Å; F458-I484 HydrophobicContact CG-CG2 4.27Å; F458-R485 WeakPolarHBondContact CA-O 3.32Å; F458-R485 WeakPolarHBondContact CB-O 3.13Å; F458-Y486 HydrophobicContact CB-CD1 3.75Å; F458-Y486 HydrophobicContact CB-CE1 3.83Å; F458-Y486 HydrophobicContact CB-CG 4.44Å; F458-Y486 HydrophobicContact CD1-CE1 4.14Å; F458-Y486 HydrophobicContact CG-CD1 4.36Å; F458-Y486 AromaticContact CG-CE1 3.95Å; F458-Y486 HydrophobicContact CG-CE1 3.95Å
459I92.4Very high87.4Confident31 Ų3176.9 Ų76.916%0.15940%0.403CS..EExtended strand (participates in β ladder)trans-107.7127.1179.4-46.4-164.5000109.2M461 V467 M468 N469 I484 R485 F487I459-M461 HydrophobicContact CG2-CG 4.13Å; I459-V467 HydrophobicContact CG2-CG1 3.23Å; I459-M468 WeakPolarHBondContact CA-O 3.37Å; I459-N469 WeakPolarHBondContact CD1-OD1 3.06Å; I459-N469 VanDerWaalsContact CG1-OD1 3.26Å; I459-N469 WeakPolarHBondContact CG1-OD1 3.23Å; I459-I484 CarbonylContact O-C 3.5Å; I459-I484 WeakPolarHBondContact O-CA 3.4Å; I459-R485 HydrophobicContact CB-CB 4.29Å; I459-R485 PolarHBondContact N-O 2.84Å; I459-R485 PolarHBondContact O-N 2.82Å; I459-F487 HydrophobicContact CD1-CE2 3.97Å; I459-F487 HydrophobicContact CD1-CZ 3.66Å; I459-F487 HydrophobicContact CG1-CE2 3.66Å; I459-F487 HydrophobicContact CG1-CZ 3.83Å
460V92.4Very high87.4Confident4 Ų474.5 Ų74.52%0.02439%0.394CS..EExtended strand (participates in β ladder)trans-102.4125.8170.7-177.60000109.1F458 K462 V467 M468 L470 Y478 T482 I484F458-V460 HydrophobicContact CD2-CG2 3.85Å; F458-V460 HydrophobicContact CE2-CG2 3.72Å; V460-K462 HydrophobicContact CG1-CG 4.35Å; V460-V467 WeakPolarHBondContact O-CA 3.27Å; V460-M468 PolarHBondContact N-O 3.02Å; V460-M468 PolarHBondContact O-N 2.94Å; V460-L470 HydrophobicContact CB-CD1 4.5Å; V460-L470 HydrophobicContact CG2-CD1 3.85Å; V460-Y478 HydrophobicContact CG1-CD1 4.11Å; V460-Y478 HydrophobicContact CG1-CE1 3.76Å; V460-Y478 HydrophobicContact CG2-CE1 4.19Å; V460-T482 HydrophobicContact CG1-CG2 3.59Å; V460-I484 HydrophobicContact CG2-CD1 4.43Å; V460-I484 HydrophobicContact CG2-CG1 4.2Å; V460-I484 HydrophobicContact CG2-CG2 4.35Å
461M91.1Very high87.5Confident54 Ų5474.2 Ų74.227%0.26639%0.39SS..EExtended strand (participates in β ladder)trans-116.8100.3177.3-59.3175.5-71.500108I459 V467 T482 V483 R485I459-M461 HydrophobicContact CG2-CG 4.13Å; M461-V467 HydrophobicContact CG-CG1 4.27Å; M461-V467 HydrophobicContact CG-CG2 4.21Å; M461-T482 WeakPolarHBondContact O-CA 3.34Å; M461-V483 HydrophobicContact CB-CB 4.36Å; M461-V483 HydrophobicContact CE-CB 3.81Å; M461-V483 HydrophobicContact CE-CG1 3.49Å; M461-V483 VanDerWaalsContact CE-CG1 3.49Å; M461-V483 PolarHBondContact N-O 3.02Å; M461-V483 PolarHBondContact O-N 3.14Å; M461-R485 HydrophobicContact CE-CB 4.23Å
462K84.3Confident87.4Confident105 Ų10576 Ų7646%0.45739%0.391SS..SBendtrans-80.6-32.8175.4-67.6-179.4-179177.30111.8V460 D466 T482V460-K462 HydrophobicContact CG1-CG 4.35Å; K462-D466 HydrophobicContact CB-CB 4.2Å; K462-D466 PolarHBondContact N-O 3.4Å; K462-T482 HydrophobicContact CG-CG2 4.34Å
463S76.1Confident87.2Confident47 Ų4774.7 Ų74.733%0.32939%0.387SS..SBendtrans-147.1174177.773.30000107.9I465 D466S463-I465 PolarHBondContact O-N 3.47Å; S463-I465 VanDerWaalsContact O-N 3.08Å; S463-I465 PolarHBondContact OG-N 3.11Å; S463-D466 PolarHBondContact O-N 3.11Å; S463-D466 PolarHBondContact OG-N 2.71Å; S463-D466 VanDerWaalsContact OG-N 3.08Å; S463-D466 PolarHBondContact OG-OD2 2.83Å
464N73.7Confident86.9Confident169 Ų16976.5 Ų76.590%0.90440%0.403SS*.SBendtrans-61.5-15.9174.7-71.4-4.5000113.4
465I74.3Confident86.6Confident153 Ų15378 Ų7879%0.78542%0.421SS*.SBendtrans-104.8-34.6-173.9-55.6170.9000110.6S463 V467S463-I465 PolarHBondContact O-N 3.47Å; S463-I465 VanDerWaalsContact O-N 3.08Å; S463-I465 PolarHBondContact OG-N 3.11Å; I465-V467 PolarHBondContact O-N 3.31Å
466D78.8Confident86.4Confident79 Ų7980 Ų8042%0.42244%0.436SS..  trans-92.578.6-174.8-59.8-51.9000112.1K462 S463K462-D466 HydrophobicContact CB-CB 4.2Å; K462-D466 PolarHBondContact N-O 3.4Å; S463-D466 PolarHBondContact O-N 3.11Å; S463-D466 PolarHBondContact OG-N 2.71Å; S463-D466 VanDerWaalsContact OG-N 3.08Å; S463-D466 PolarHBondContact OG-OD2 2.83Å
467V84.9Confident86.5Confident80 Ų8078.7 Ų78.749%0.48543%0.427SS..EExtended strand (participates in β ladder)trans-103.3117.9177.2-172.80000110I459 V460 M461 I465I459-V467 HydrophobicContact CG2-CG1 3.23Å; V460-V467 WeakPolarHBondContact O-CA 3.27Å; M461-V467 HydrophobicContact CG-CG1 4.27Å; M461-V467 HydrophobicContact CG-CG2 4.21Å; I465-V467 PolarHBondContact O-N 3.31Å
468M86.9Confident86.5Confident91 Ų9174.1 Ų74.145%0.44841%0.409SS..EExtended strand (participates in β ladder)trans-121.7126.5-179.3-62.6179.5-179.100111I459 V460 L470I459-M468 WeakPolarHBondContact CA-O 3.37Å; V460-M468 PolarHBondContact N-O 3.02Å; V460-M468 PolarHBondContact O-N 2.94Å; M468-L470 HydrophobicContact CB-CD2 4.46Å; M468-L470 HydrophobicContact CB-CG 4.23Å
469N88.8Confident86.4Confident116 Ų11676.5 Ų76.562%0.6243%0.426SS*.EExtended strand (participates in β ladder)trans-86.3118.7168.9-73.1-10.5000109.2I459I459-N469 WeakPolarHBondContact CD1-OD1 3.06Å; I459-N469 VanDerWaalsContact CG1-OD1 3.26Å; I459-N469 WeakPolarHBondContact CG1-OD1 3.23Å
470L89.6Confident86.3Confident52 Ų5279.9 Ų79.927%0.27244%0.436SS..EExtended strand (participates in β ladder)trans-128.3151-176.4-60.5175.8000110Y457 F458 V460 M468Y457-L470 WeakPolarHBondContact CA-O 3Å; F458-L470 HydrophobicContact CD2-CB 4.37Å; F458-L470 HydrophobicContact CE2-CB 3.79Å; F458-L470 HydrophobicContact CE2-CD1 4.3Å; F458-L470 HydrophobicContact CZ-CB 3.9Å; F458-L470 PolarHBondContact N-O 2.94Å; F458-L470 PolarHBondContact O-N 2.84Å; V460-L470 HydrophobicContact CB-CD1 4.5Å; V460-L470 HydrophobicContact CG2-CD1 3.85Å; M468-L470 HydrophobicContact CB-CD2 4.46Å; M468-L470 HydrophobicContact CB-CG 4.23Å
471T87.9Confident86.2Confident111 Ų11181.7 Ų81.768%0.68146%0.455SS*.SBendtrans-108.5-9.9169.351.50000112.2P456P456-T471 WeakPolarHBondContact O-CA 3.34Å
472K88.3Confident86.3Confident170 Ų17079.1 Ų79.174%0.73944%0.443SS*.SBendtrans-146.2137.9-178.8-170.1-179.2177-179.20109.4
473H88.7Confident86.7Confident18 Ų1875.7 Ų75.78%0.08343%0.43CS..  trans-66.2146.5172.6-63.4-81.7000110.4Y443 A446 F458 G475 Y478 Y486Y443-H473 HydrophobicContact CD2-CB 3.78Å; Y443-H473 HydrophobicContact CG-CB 4.2Å; A446-H473 PolarHBondContact O-NE2 3.25Å; F458-H473 AromaticContact CE1-NE2 3.91Å; F458-H473 AromaticContact CE2-CE1 3.6Å; F458-H473 AromaticContact CE2-ND1 3.82Å; F458-H473 AromaticContact CZ-CD2 3.83Å; F458-H473 AromaticContact CZ-CE1 3.51Å; F458-H473 AromaticContact CZ-CG 3.89Å; F458-H473 AromaticContact CZ-ND1 3.69Å; F458-H473 AromaticContact CZ-NE2 3.58Å; H473-G475 PolarHBondContact O-N 3.3Å; H473-G475 VanDerWaalsContact O-N 3.14Å; H473-Y478 AromaticContact ND1-CE2 3.58Å; H473-Y478 AromaticContact ND1-CZ 3.63Å; H473-Y478 PolarHBondContact ND1-OH 2.79Å; H473-Y486 PolarHBondContact CE1-OH 3.4Å
474S85.3Confident87.6Confident83 Ų8373.4 Ų73.458%0.5842%0.415SS*.  trans-71.4-3.3-179.256.60000114.1V476S474-V476 VanDerWaalsContact C-N 3.27Å; S474-V476 PolarHBondContact O-N 2.89Å
475G86.9Confident88.5Confident40 Ų4070.2 Ų70.241%0.41239%0.39SS..SBendtrans74.513.8-177.200000114.4H473H473-G475 PolarHBondContact O-N 3.3Å; H473-G475 VanDerWaalsContact O-N 3.14Å
476V89.5Confident89.5Confident87 Ų8763 Ų6353%0.52735%0.353SS..SBendtrans-118.5143.1-179.4-172.20000108.7S474S474-V476 VanDerWaalsContact C-N 3.27Å; S474-V476 PolarHBondContact O-N 2.89Å
477P91.5Very high90.2Very high55 Ų5561 Ų6136%0.35734%0.341SS..PPolyproline II helixtrans-57.2142.9175.5-24.734.2000112.6T440 C441 L442T440-P477 WeakPolarHBondContact OG1-CB 3.46Å; C441-P477 CarbonylContact O-C 3.54Å; C441-P477 WeakPolarHBondContact O-CA 3.49Å; L442-P477 HydrophobicContact CD2-CG 4.44Å
478Y92.2Very high90.7Very high7 Ų757.9 Ų57.93%0.02732%0.322CS..EExtended strand (participates in β ladder)trans-87.4136.6178.7-70.2-83.1000111.1T440 C441 V460 H473 T482 I484 W511T440-Y478 CarbonylContact C-O 3.58Å; T440-Y478 WeakPolarHBondContact CA-O 3.46Å; T440-Y478 VanDerWaalsContact CB-O 3.26Å; T440-Y478 WeakPolarHBondContact CB-O 3.32Å; C441-Y478 PolarHBondContact N-O 2.99Å; C441-Y478 PolarHBondContact O-N 3.08Å; V460-Y478 HydrophobicContact CG1-CD1 4.11Å; V460-Y478 HydrophobicContact CG1-CE1 3.76Å; V460-Y478 HydrophobicContact CG2-CE1 4.19Å; H473-Y478 AromaticContact ND1-CE2 3.58Å; H473-Y478 AromaticContact ND1-CZ 3.63Å; H473-Y478 PolarHBondContact ND1-OH 2.79Å; Y478-T482 HydrophobicContact CD1-CG2 3.87Å; Y478-T482 HydrophobicContact CG-CG2 4.33Å; Y478-I484 HydrophobicContact CD2-CD1 4.32Å; Y478-I484 HydrophobicContact CE2-CD1 4.05Å; Y478-W511 HydrophobicContact CD2-CH2 4.07Å; Y478-W511 AromaticContact CD2-CZ2 3.67Å; Y478-W511 HydrophobicContact CD2-CZ2 3.67Å; Y478-W511 HydrophobicContact CE2-CZ2 4.47Å; Y478-W511 HydrophobicContact CG-CH2 4.04Å; Y478-W511 HydrophobicContact CG-CZ2 4.06Å
479P90.9Very high91Very high55 Ų5557.7 Ų57.736%0.35732%0.318SS..EExtended strand (participates in β ladder)trans-66154.8177.727.3-32.7000111.6T482P479-T482 WeakPolarHBondContact CD-OG1 3.15Å; P479-T482 WeakPolarHBondContact CG-OG1 3.41Å; P479-T482 VanDerWaalsContact O-CB 3.29Å; P479-T482 WeakPolarHBondContact O-CB 3.36Å; P479-T482 PolarHBondContact O-N 3.37Å; P479-T482 PolarHBondContact O-OG1 3.03Å
480R90Very high91Very high102 Ų10259.5 Ų59.539%0.38533%0.328SS..THydrogen-bonded Turntrans-50140174.8-171.5-178.670.2-148.12.7111.6G396 A439 T482G396-R480 PolarHBondContact O-NH1 3.44Å; A439-R480 WeakPolarHBondContact O-CB 3.42Å; A439-R480 PolarHBondContact O-N 2.97Å; R480-T482 PolarHBondContact O-N 3.43Å
481G90.9Very high91Very high41 Ų4159.3 Ų59.342%0.42334%0.339SS..THydrogen-bonded Turntrans81.6-5.718000000114.6V483 C505G481-V483 PolarHBondContact O-N 3.36Å; G481-C505 PolarHBondContact N-O 3.41Å
482T92.2Very high91.1Very high0 Ų057.7 Ų57.70%032%0.321CS..  trans-60131.2170.7-57.90000109.9V460 M461 K462 Y478 P479 R480 I484 T504 C505 W511V460-T482 HydrophobicContact CG1-CG2 3.59Å; M461-T482 WeakPolarHBondContact O-CA 3.34Å; K462-T482 HydrophobicContact CG-CG2 4.34Å; Y478-T482 HydrophobicContact CD1-CG2 3.87Å; Y478-T482 HydrophobicContact CG-CG2 4.33Å; P479-T482 WeakPolarHBondContact CD-OG1 3.15Å; P479-T482 WeakPolarHBondContact CG-OG1 3.41Å; P479-T482 VanDerWaalsContact O-CB 3.29Å; P479-T482 WeakPolarHBondContact O-CB 3.36Å; P479-T482 PolarHBondContact O-N 3.37Å; P479-T482 PolarHBondContact O-OG1 3.03Å; R480-T482 PolarHBondContact O-N 3.43Å; T482-I484 HydrophobicContact CG2-CG1 4.4Å; T482-T504 WeakPolarHBondContact O-CA 3.18Å; T482-C505 PolarHBondContact O-N 2.86Å; T482-W511 HydrophobicContact CG2-CH2 4.49Å
483V93.6Very high91.3Very high33 Ų3350.5 Ų50.520%0.229%0.29CS..EExtended strand (participates in β ladder)trans-109.5128.9174.1-176.60000108.9M461 G481 N502 I503 T504M461-V483 HydrophobicContact CB-CB 4.36Å; M461-V483 HydrophobicContact CE-CB 3.81Å; M461-V483 HydrophobicContact CE-CG1 3.49Å; M461-V483 VanDerWaalsContact CE-CG1 3.49Å; M461-V483 PolarHBondContact N-O 3.02Å; M461-V483 PolarHBondContact O-N 3.14Å; G481-V483 PolarHBondContact O-N 3.36Å; V483-N502 HydrophobicContact CG1-CB 4.03Å; V483-I503 CarbonylContact C-O 3.51Å; V483-I503 WeakPolarHBondContact CA-O 3.06Å; V483-T504 HydrophobicContact CG2-CG2 3.96Å
484I93.9Very high91.4Very high0 Ų049.8 Ų49.80%029%0.287CS..EExtended strand (participates in β ladder)trans-110.3125.6172-51.2-178.2000108.8A446 F458 I459 V460 Y478 T482 Y486 N502 I503 W511A446-I484 HydrophobicContact CB-CD1 4.09Å; F458-I484 HydrophobicContact CB-CG2 4.23Å; F458-I484 HydrophobicContact CD2-CG2 3.69Å; F458-I484 HydrophobicContact CE2-CG2 4.46Å; F458-I484 HydrophobicContact CG-CG2 4.27Å; I459-I484 CarbonylContact O-C 3.5Å; I459-I484 WeakPolarHBondContact O-CA 3.4Å; V460-I484 HydrophobicContact CG2-CD1 4.43Å; V460-I484 HydrophobicContact CG2-CG1 4.2Å; V460-I484 HydrophobicContact CG2-CG2 4.35Å; Y478-I484 HydrophobicContact CD2-CD1 4.32Å; Y478-I484 HydrophobicContact CE2-CD1 4.05Å; T482-I484 HydrophobicContact CG2-CG1 4.4Å; I484-Y486 HydrophobicContact CB-CE2 3.9Å; I484-Y486 HydrophobicContact CG2-CD2 4.14Å; I484-Y486 HydrophobicContact CG2-CE1 4.22Å; I484-Y486 HydrophobicContact CG2-CE2 3.42Å; I484-Y486 VanDerWaalsContact CG2-CE2 3.42Å; I484-Y486 VanDerWaalsContact CG2-CZ 3.47Å; I484-Y486 WeakPolarHBondContact CG2-OH 3.3Å; I484-N502 CarbonylContact O-C 3.54Å; I484-N502 WeakPolarHBondContact O-CA 3.38Å; I484-I503 HydrophobicContact CB-CD1 4.36Å; I484-I503 HydrophobicContact CB-CG1 3.88Å; I484-I503 PolarHBondContact N-O 2.89Å; I484-I503 PolarHBondContact O-N 3.18Å; I484-W511 HydrophobicContact CD1-CH2 3.34Å; I484-W511 HydrophobicContact CD1-CZ2 3.77Å; I484-W511 HydrophobicContact CD1-CZ3 3.94Å; I484-W511 HydrophobicContact CG1-CH2 3.67Å; I484-W511 HydrophobicContact CG1-CZ3 3.86Å
485R93.9Very high91.4Very high102 Ų10251 Ų5139%0.38529%0.286SS..EExtended strand (participates in β ladder)trans-105.4117.1176.8-179.9167.3-166.2-177.24.3110.3F458 I459 M461 F487 L501 N502F458-R485 WeakPolarHBondContact CA-O 3.32Å; F458-R485 WeakPolarHBondContact CB-O 3.13Å; I459-R485 HydrophobicContact CB-CB 4.29Å; I459-R485 PolarHBondContact N-O 2.84Å; I459-R485 PolarHBondContact O-N 2.82Å; M461-R485 HydrophobicContact CE-CB 4.23Å; R485-F487 HydrophobicContact CG-CE1 4.17Å; R485-F487 HydrophobicContact CG-CZ 4.05Å; R485-L501 WeakPolarHBondContact CA-O 3.37Å; R485-N502 WeakPolarHBondContact CB-OD1 3.46Å; R485-N502 WeakPolarHBondContact CD-OD1 3.42Å; R485-N502 WeakPolarHBondContact CG-OD1 3.31Å
486Y94.8Very high91.4Very high0 Ų055.8 Ų55.80%029%0.292CS..EExtended strand (participates in β ladder)trans-97.9154.5172.6-62.6-86000110.6A446 I448 M454 F458 H473 I484 G500 L501 I503 L515A446-Y486 WeakPolarHBondContact CB-OH 3.22Å; A446-Y486 PolarHBondContact O-OH 2.96Å; I448-Y486 HydrophobicContact CD1-CD1 3.57Å; I448-Y486 HydrophobicContact CD1-CE1 3.7Å; I448-Y486 HydrophobicContact CG1-CD1 3.63Å; I448-Y486 HydrophobicContact CG1-CE1 3.41Å; I448-Y486 VanDerWaalsContact CG1-CE1 3.41Å; M454-Y486 HydrophobicContact SD-CD1 4.18Å; M454-Y486 HydrophobicContact SD-CG 4.04Å; F458-Y486 HydrophobicContact CB-CD1 3.75Å; F458-Y486 HydrophobicContact CB-CE1 3.83Å; F458-Y486 HydrophobicContact CB-CG 4.44Å; F458-Y486 HydrophobicContact CD1-CE1 4.14Å; F458-Y486 HydrophobicContact CG-CD1 4.36Å; F458-Y486 AromaticContact CG-CE1 3.95Å; F458-Y486 HydrophobicContact CG-CE1 3.95Å; H473-Y486 PolarHBondContact CE1-OH 3.4Å; I484-Y486 HydrophobicContact CB-CE2 3.9Å; I484-Y486 HydrophobicContact CG2-CD2 4.14Å; I484-Y486 HydrophobicContact CG2-CE1 4.22Å; I484-Y486 HydrophobicContact CG2-CE2 3.42Å; I484-Y486 VanDerWaalsContact CG2-CE2 3.42Å; I484-Y486 VanDerWaalsContact CG2-CZ 3.47Å; I484-Y486 WeakPolarHBondContact CG2-OH 3.3Å; Y486-G500 CarbonylContact O-C 3.57Å; Y486-G500 WeakPolarHBondContact O-CA 3.43Å; Y486-L501 PolarHBondContact N-O 2.74Å; Y486-L501 PolarHBondContact O-N 3.38Å; Y486-I503 HydrophobicContact CE2-CD1 3.59Å; Y486-I503 HydrophobicContact CE2-CG1 3.84Å; Y486-L515 HydrophobicContact CD2-CD1 3.72Å; Y486-L515 HydrophobicContact CE2-CD1 3.76Å; Y486-L515 HydrophobicContact CE2-CD2 4.5Å; Y486-L515 HydrophobicContact CG-CD1 4.17Å
487F94.6Very high91.3Very high39 Ų3958.5 Ų58.517%0.17130%0.299CS..EExtended strand (participates in β ladder)trans-118.2138.2176.2-56.4-80.2000110M454 E455 Y457 I459 R485M454-F487 CarbonylContact C-O 3.43Å; M454-F487 VanDerWaalsContact CA-O 3.31Å; M454-F487 WeakPolarHBondContact CA-O 3.36Å; M454-F487 WeakPolarHBondContact CB-O 3.44Å; E455-F487 HydrophobicContact CB-CB 4.22Å; E455-F487 HydrophobicContact CG-CB 4.15Å; E455-F487 PolarHBondContact N-O 2.83Å; Y457-F487 AromaticContact CD2-CD2 3.86Å; Y457-F487 HydrophobicContact CD2-CD2 3.86Å; Y457-F487 HydrophobicContact CD2-CE2 4.08Å; Y457-F487 AromaticContact CE2-CD2 3.42Å; Y457-F487 HydrophobicContact CE2-CD2 3.42Å; Y457-F487 VanDerWaalsContact CE2-CD2 3.42Å; Y457-F487 AromaticContact CE2-CE2 3.75Å; Y457-F487 HydrophobicContact CE2-CE2 3.75Å; Y457-F487 HydrophobicContact CE2-CG 4.17Å; I459-F487 HydrophobicContact CD1-CE2 3.97Å; I459-F487 HydrophobicContact CD1-CZ 3.66Å; I459-F487 HydrophobicContact CG1-CE2 3.66Å; I459-F487 HydrophobicContact CG1-CZ 3.83Å; R485-F487 HydrophobicContact CG-CE1 4.17Å; R485-F487 HydrophobicContact CG-CZ 4.05Å
488C93.6Very high91.2Very high13 Ų1360.6 Ų60.69%0.08831%0.307CS..EExtended strand (participates in β ladder)trans-78.4147.1175.4-60.30000110.4Y492 S494 S499 C518C488-Y492 WeakPolarHBondContact CB-O 3.49Å; C488-S494 PolarHBondContact SG-N 2.58Å; C488-S494 VanDerWaalsContact SG-N 3.41Å; C488-S499 PolarHBondContact N-O 2.95Å; C488-C518 WeakPolarHBondContact CA-SG 3.36Å; C488-C518 HydrophobicContact CB-CB 3.66Å; C488-C518 WeakPolarHBondContact CB-SG 3.3Å; C488-C518 WeakPolarHBondContact SG-CB 3.23Å; C488-C518 CovalentContact SG-SG 2.04Å; C488-C518 PolarHBondContact SG-SG 2.9Å
489K93.3Very high91.1Very high87 Ų8763.9 Ų63.938%0.37833%0.331SS..PPolyproline II helixtrans-62.6158.3169.6-69.3179.6-175.7176.90110.5N453 M454 G491 Y492N453-K489 WeakPolarHBondContact O-CB 3.47Å; N453-K489 WeakPolarHBondContact O-CG 3.35Å; N453-K489 PolarHBondContact O-N 3.26Å; M454-K489 WeakPolarHBondContact O-CE 3.41Å; K489-G491 PolarHBondContact O-N 3.16Å; K489-Y492 HydrophobicContact CB-CD2 4.1Å; K489-Y492 WeakPolarHBondContact O-CB 3.34Å; K489-Y492 PolarHBondContact O-N 2.82Å
490N90Very high91Very high154 Ų15461.7 Ų61.782%0.82432%0.319SS*.THydrogen-bonded Turntrans-53.9132.9174.2-72.7-29000112Y492N490-Y492 VanDerWaalsContact C-N 3.34Å; N490-Y492 WeakPolarHBondContact O-CD2 3.37Å
491G88.3Confident91.2Very high48 Ų4857.2 Ų57.250%0.49530%0.303SS..THydrogen-bonded Turntrans87.9-5.1-175.200000114.8K489 R521K489-G491 PolarHBondContact O-N 3.16Å; G491-R521 PolarHBondContact O-N 2.59Å
492Y91.7Very high91.3Very high77 Ų7758.9 Ų58.930%0.30230%0.302SS..EExtended strand (participates in β ladder)trans-117.3157.3178.3-61.3-99.5000111.9N453 C488 K489 N490 I519 A520N453-Y492 HydrophobicContact CB-CD1 3.45Å; N453-Y492 VanDerWaalsContact CB-CD1 3.45Å; N453-Y492 HydrophobicContact CB-CD2 4.07Å; N453-Y492 HydrophobicContact CB-CE1 3.61Å; N453-Y492 HydrophobicContact CB-CE2 4.21Å; N453-Y492 HydrophobicContact CB-CG 3.71Å; N453-Y492 VanDerWaalsContact ND2-CE1 3.26Å; N453-Y492 WeakPolarHBondContact ND2-CE1 3.35Å; C488-Y492 WeakPolarHBondContact CB-O 3.49Å; K489-Y492 HydrophobicContact CB-CD2 4.1Å; K489-Y492 WeakPolarHBondContact O-CB 3.34Å; K489-Y492 PolarHBondContact O-N 2.82Å; N490-Y492 VanDerWaalsContact C-N 3.34Å; N490-Y492 WeakPolarHBondContact O-CD2 3.37Å; Y492-I519 CarbonylContact C-O 3.44Å; Y492-I519 WeakPolarHBondContact CA-O 2.92Å; Y492-I519 WeakPolarHBondContact CB-O 3.27Å; Y492-A520 HydrophobicContact CD1-CB 4.31Å; Y492-A520 HydrophobicContact CE1-CB 4.24Å
493E90.9Very high91.4Very high19 Ų1958.9 Ų58.99%0.08930%0.302CS..EExtended strand (participates in β ladder)trans-142.5159.1175.862.5-171.2-16000111.5C518 I519 R521E493-C518 CarbonylContact O-C 3.53Å; E493-C518 WeakPolarHBondContact O-CA 3.35Å; E493-C518 WeakPolarHBondContact O-CB 3.3Å; E493-I519 HydrophobicContact CG-CG1 4.3Å; E493-I519 PolarHBondContact N-O 3.32Å; E493-I519 WeakPolarHBondContact O-CG1 3.39Å; E493-I519 PolarHBondContact O-N 3.24Å; E493-R521 HydrophobicContact CG-CB 4.42Å; E493-R521 WeakPolarHBondContact OE2-CG 3.38Å; E493-R521 IonicContact OE2-NE 3.38Å; E493-R521 PolarHBondContact OE2-NE 2.98Å
494S90.8Very high91.4Very high3 Ų359.7 Ų59.72%0.02131%0.307CS..  trans-69.1168.3175.262.70000111.3C488 Y496 Q497 N498 G500C488-S494 PolarHBondContact SG-N 2.58Å; C488-S494 VanDerWaalsContact SG-N 3.41Å; S494-Y496 PolarHBondContact O-N 2.79Å; S494-Y496 PolarHBondContact OG-N 2.83Å; S494-Q497 PolarHBondContact O-N 3.14Å; S494-N498 WeakPolarHBondContact CB-O 3.41Å; S494-N498 PolarHBondContact N-O 3.41Å; S494-N498 WeakPolarHBondContact OG-CB 3.37Å; S494-N498 PolarHBondContact OG-N 3.41Å; S494-N498 VanDerWaalsContact OG-N 3.1Å; S494-N498 PolarHBondContact OG-O 3.3Å; S494-G500 PolarHBondContact OG-O 2.5Å
495I86.8Confident91.4Very high109 Ų10959.8 Ų59.856%0.55931%0.308SS*.THydrogen-bonded Turntrans-55.7-23.1172.5-162.7163.5000113.4Q497I495-Q497 VanDerWaalsContact C-N 3.33Å
496Y87.1Confident91.3Very high141 Ų14155.7 Ų55.755%0.55330%0.297SS*.THydrogen-bonded Turntrans-92.714.4177.2-55.4-68.3000113.2S494 N498 L501S494-Y496 PolarHBondContact O-N 2.79Å; S494-Y496 PolarHBondContact OG-N 2.83Å; Y496-N498 PolarHBondContact O-N 3.11Å; Y496-N498 VanDerWaalsContact O-N 3.16Å; Y496-L501 HydrophobicContact CD2-CD1 4.1Å; Y496-L501 HydrophobicContact CE2-CD1 3.9Å
497Q86.2Confident91.1Very high144 Ų14459.5 Ų59.567%0.67332%0.318SS*.SBendtrans58.825.1-177.6-57.7177.8-21.300113.8S494 I495S494-Q497 PolarHBondContact O-N 3.14Å; I495-Q497 VanDerWaalsContact C-N 3.33Å
498N89.2Confident90.9Very high98 Ų9865 Ų6552%0.52434%0.338SS..SBendtrans-102.8155.2176-69.2-42.8000111S494 Y496 G500S494-N498 WeakPolarHBondContact CB-O 3.41Å; S494-N498 PolarHBondContact N-O 3.41Å; S494-N498 WeakPolarHBondContact OG-CB 3.37Å; S494-N498 PolarHBondContact OG-N 3.41Å; S494-N498 VanDerWaalsContact OG-N 3.1Å; S494-N498 PolarHBondContact OG-O 3.3Å; Y496-N498 PolarHBondContact O-N 3.11Å; Y496-N498 VanDerWaalsContact O-N 3.16Å; N498-G500 PolarHBondContact O-N 3.04Å; N498-G500 VanDerWaalsContact O-N 3.08Å
499S89.7Confident90.8Very high76 Ų7664.8 Ų64.853%0.53134%0.338SS..SBendtrans-66.5-5.5176.355.50000114.9C488C488-S499 PolarHBondContact N-O 2.95Å
500G90.4Very high90.7Very high9 Ų965.8 Ų65.89%0.09334%0.344CS..EExtended strand (participates in β ladder)trans-156172178.500000112.4Y486 S494 N498Y486-G500 CarbonylContact O-C 3.57Å; Y486-G500 WeakPolarHBondContact O-CA 3.43Å; S494-G500 PolarHBondContact OG-O 2.5Å; N498-G500 PolarHBondContact O-N 3.04Å; N498-G500 VanDerWaalsContact O-N 3.08Å
501L93.1Very high90.9Very high9 Ų958.5 Ų58.55%0.04731%0.305CS..EExtended strand (participates in β ladder)trans-127.2130.9-179.3177.566.6000109.5M454 R485 Y486 Y496 I503 P513 L515M454-L501 HydrophobicContact CE-CB 4.42Å; M454-L501 HydrophobicContact CE-CD2 4.19Å; R485-L501 WeakPolarHBondContact CA-O 3.37Å; Y486-L501 PolarHBondContact N-O 2.74Å; Y486-L501 PolarHBondContact O-N 3.38Å; Y496-L501 HydrophobicContact CD2-CD1 4.1Å; Y496-L501 HydrophobicContact CE2-CD1 3.9Å; L501-I503 HydrophobicContact CD2-CG2 4.17Å; L501-I503 HydrophobicContact CG-CG2 4.24Å; L501-P513 HydrophobicContact CD1-CG 4.14Å; L501-L515 HydrophobicContact CD2-CD1 4.15Å
502N93.4Very high91.1Very high75 Ų7559.8 Ų59.840%0.40130%0.304SS..EExtended strand (participates in β ladder)trans-100.9125.4171.3-65.6-6.3000108.9V483 I484 R485V483-N502 HydrophobicContact CG1-CB 4.03Å; I484-N502 CarbonylContact O-C 3.54Å; I484-N502 WeakPolarHBondContact O-CA 3.38Å; R485-N502 WeakPolarHBondContact CB-OD1 3.46Å; R485-N502 WeakPolarHBondContact CD-OD1 3.42Å; R485-N502 WeakPolarHBondContact CG-OD1 3.31Å
503I94Very high91.1Very high0 Ų058.3 Ų58.30%030%0.304CS..EExtended strand (participates in β ladder)trans-110.1137.6167.765.1174.7000109A446 V483 I484 Y486 L501 W511 P513 L515A446-I503 HydrophobicContact CB-CD1 4Å; V483-I503 CarbonylContact C-O 3.51Å; V483-I503 WeakPolarHBondContact CA-O 3.06Å; I484-I503 HydrophobicContact CB-CD1 4.36Å; I484-I503 HydrophobicContact CB-CG1 3.88Å; I484-I503 PolarHBondContact N-O 2.89Å; I484-I503 PolarHBondContact O-N 3.18Å; Y486-I503 HydrophobicContact CE2-CD1 3.59Å; Y486-I503 HydrophobicContact CE2-CG1 3.84Å; L501-I503 HydrophobicContact CD2-CG2 4.17Å; L501-I503 HydrophobicContact CG-CG2 4.24Å; I503-W511 HydrophobicContact CB-CE3 4.06Å; I503-W511 HydrophobicContact CD1-CB 4.32Å; I503-W511 HydrophobicContact CD1-CD2 3.74Å; I503-W511 HydrophobicContact CD1-CE3 3.67Å; I503-W511 HydrophobicContact CD1-CG 4.03Å; I503-W511 HydrophobicContact CD1-CZ3 4.26Å; I503-W511 HydrophobicContact CG1-CD2 4.19Å; I503-W511 HydrophobicContact CG1-CE3 3.59Å; I503-W511 HydrophobicContact CG1-CZ3 4.03Å; I503-P513 HydrophobicContact CG2-CG 4.48Å; I503-P513 VanDerWaalsContact CG2-O 3.28Å; I503-P513 WeakPolarHBondContact CG2-O 3.35Å; I503-L515 HydrophobicContact CD1-CB 4.43Å
504T94.3Very high91.2Very high51 Ų5161.5 Ų61.531%0.31332%0.318SS..EExtended strand (participates in β ladder)trans-118.3134.7-177.8-52.40000110.1T482 V483 G506 T512T482-T504 WeakPolarHBondContact O-CA 3.18Å; V483-T504 HydrophobicContact CG2-CG2 3.96Å; T504-G506 PolarHBondContact O-N 2.85Å; T504-G506 VanDerWaalsContact O-N 3.17Å; T504-T512 PolarHBondContact N-O 2.88Å; T504-T512 PolarHBondContact O-N 2.86Å; T504-T512 PolarHBondContact O-OG1 3.04Å
505C93.8Very high91.2Very high2 Ų262 Ų621%0.01432%0.321CS..EExtended strand (participates in β ladder)trans-72.7106.5174.7-177.70000110.4C441 G481 T482 W511C441-C505 HydrophobicContact CB-CB 3.84Å; C441-C505 WeakPolarHBondContact CB-SG 3.43Å; C441-C505 PolarHBondContact N-SG 2.8Å; C441-C505 WeakPolarHBondContact SG-CA 3.19Å; C441-C505 WeakPolarHBondContact SG-CB 3.24Å; C441-C505 CovalentContact SG-SG 2.04Å; C441-C505 PolarHBondContact SG-SG 3.48Å; G481-C505 PolarHBondContact N-O 3.41Å; T482-C505 PolarHBondContact O-N 2.86Å; C505-W511 HydrophobicContact CB-CE3 4.2Å; C505-W511 HydrophobicContact CB-CH2 4.16Å; C505-W511 HydrophobicContact CB-CZ3 3.88Å
506G91.7Very high91.4Very high16 Ų1661.1 Ų61.117%0.16532%0.316CS..  trans-80.9-178.1-175.100000114.5T504 Y508 G509 Q510T504-G506 PolarHBondContact O-N 2.85Å; T504-G506 VanDerWaalsContact O-N 3.17Å; G506-Y508 PolarHBondContact O-N 3.22Å; G506-G509 PolarHBondContact O-N 3.38Å; G506-Q510 PolarHBondContact N-O 3.29Å
507N90.6Very high91.6Very high80 Ų8055.1 Ų55.143%0.42830%0.298SS..THydrogen-bonded Turntrans-66.9-19.2-175.3-71.6-14.8000114.9G396 A439G396-N507 VanDerWaalsContact CA-O 3.23Å; G396-N507 WeakPolarHBondContact CA-O 3.01Å; G396-N507 PolarHBondContact N-O 3.22Å; A439-N507 WeakPolarHBondContact CB-O 3.31Å
508Y90.3Very high91.9Very high154 Ų15448.5 Ų48.560%0.60427%0.267SS*.THydrogen-bonded Turntrans-100.211.9-177.7-56.4-68.5000113T404 G506 Q510T404-Y508 HydrophobicContact CG2-CD1 3.72Å; T404-Y508 HydrophobicContact CG2-CE1 4.37Å; G506-Y508 PolarHBondContact O-N 3.22Å; Y508-Q510 PolarHBondContact O-N 2.79Å
509G90.6Very high92Very high9 Ų948.4 Ų48.49%0.09327%0.265CS..SBendtrans69.623-176.100000113.4G506G506-G509 PolarHBondContact O-N 3.38Å
510Q92.6Very high92Very high108 Ų10847.7 Ų47.751%0.50526%0.264SS..  trans-116147.4175.5-67.9-173.3-9.300111.2G506 Y508G506-Q510 PolarHBondContact N-O 3.29Å; Y508-Q510 PolarHBondContact O-N 2.79Å
511W94Very high91.7Very high1 Ų154.5 Ų54.50%0.00429%0.287CS..EExtended strand (participates in β ladder)trans-72.5132.2173.5-65.8103.9000111.4C441 L442 A446 Y478 T482 I484 I503 C505 P513 Q514C441-W511 HydrophobicContact CB-CD2 4.01Å; C441-W511 VanDerWaalsContact CB-CE2 3.46Å; C441-W511 HydrophobicContact CB-CG 4.39Å; C441-W511 HydrophobicContact CB-CH2 4.37Å; C441-W511 HydrophobicContact CB-CZ2 3.68Å; L442-W511 PolarHBondContact O-NE1 2.87Å; A446-W511 HydrophobicContact CB-CZ2 4.06Å; Y478-W511 HydrophobicContact CD2-CH2 4.07Å; Y478-W511 AromaticContact CD2-CZ2 3.67Å; Y478-W511 HydrophobicContact CD2-CZ2 3.67Å; Y478-W511 HydrophobicContact CE2-CZ2 4.47Å; Y478-W511 HydrophobicContact CG-CH2 4.04Å; Y478-W511 HydrophobicContact CG-CZ2 4.06Å; T482-W511 HydrophobicContact CG2-CH2 4.49Å; I484-W511 HydrophobicContact CD1-CH2 3.34Å; I484-W511 HydrophobicContact CD1-CZ2 3.77Å; I484-W511 HydrophobicContact CD1-CZ3 3.94Å; I484-W511 HydrophobicContact CG1-CH2 3.67Å; I484-W511 HydrophobicContact CG1-CZ3 3.86Å; I503-W511 HydrophobicContact CB-CE3 4.06Å; I503-W511 HydrophobicContact CD1-CB 4.32Å; I503-W511 HydrophobicContact CD1-CD2 3.74Å; I503-W511 HydrophobicContact CD1-CE3 3.67Å; I503-W511 HydrophobicContact CD1-CG 4.03Å; I503-W511 HydrophobicContact CD1-CZ3 4.26Å; I503-W511 HydrophobicContact CG1-CD2 4.19Å; I503-W511 HydrophobicContact CG1-CE3 3.59Å; I503-W511 HydrophobicContact CG1-CZ3 4.03Å; C505-W511 HydrophobicContact CB-CE3 4.2Å; C505-W511 HydrophobicContact CB-CH2 4.16Å; C505-W511 HydrophobicContact CB-CZ3 3.88Å; W511-P513 CarbonylContact C-O 3.54Å; W511-P513 CarbonylContact O-C 3.54Å; W511-Q514 PolarHBondContact O-N 3.11Å; W511-Q514 PolarHBondContact O-NE2 2.82Å
512T92.4Very high90.9Very high75 Ų7560.2 Ų60.246%0.4632%0.316SS..EExtended strand (participates in β ladder)trans-128.2119.9179.752.80000110.7T504T504-T512 PolarHBondContact N-O 2.88Å; T504-T512 PolarHBondContact O-N 2.86Å; T504-T512 PolarHBondContact O-OG1 3.04Å
513P92.1Very high89.6Confident46 Ų4665.1 Ų65.130%0.29934%0.337SS..SBendcis-61.4168.5-15.931.9-35.9000111.3L501 I503 W511L501-P513 HydrophobicContact CD1-CG 4.14Å; I503-P513 HydrophobicContact CG2-CG 4.48Å; I503-P513 VanDerWaalsContact CG2-O 3.28Å; I503-P513 WeakPolarHBondContact CG2-O 3.35Å; W511-P513 CarbonylContact C-O 3.54Å; W511-P513 CarbonylContact O-C 3.54Å
514Q91Very high88Confident86 Ų8675 Ų7540%0.40238%0.38SS..PPolyproline II helixtrans-61.1150168.1-68.2-68.2-30.500109.7W511 I516W511-Q514 PolarHBondContact O-N 3.11Å; W511-Q514 PolarHBondContact O-NE2 2.82Å; Q514-I516 PolarHBondContact O-N 2.56Å
515L91.9Very high86.1Confident13 Ų1375.9 Ų75.97%0.06839%0.385CS..PPolyproline II helixtrans-67120.2178.2-177.961.1000109.7A446 Y452 M454 Y486 L501 I503A446-L515 WeakPolarHBondContact O-CD2 3.17Å; Y452-L515 HydrophobicContact CD2-CD2 4.18Å; Y452-L515 HydrophobicContact CD2-CG 4.07Å; Y452-L515 HydrophobicContact CE2-CD2 3.95Å; Y452-L515 HydrophobicContact CE2-CG 3.79Å; M454-L515 HydrophobicContact CE-CD1 4Å; M454-L515 HydrophobicContact SD-CD1 4.08Å; Y486-L515 HydrophobicContact CD2-CD1 3.72Å; Y486-L515 HydrophobicContact CE2-CD1 3.76Å; Y486-L515 HydrophobicContact CE2-CD2 4.5Å; Y486-L515 HydrophobicContact CG-CD1 4.17Å; L501-L515 HydrophobicContact CD2-CD1 4.15Å; I503-L515 HydrophobicContact CD1-CB 4.43Å
516I91.1Very high84Confident90 Ų9080.9 Ų80.946%0.46242%0.42SS..  trans-127.2141179.6-60.6162.4000107.8M454 Q514M454-I516 WeakPolarHBondContact CE-O 3.48Å; Q514-I516 PolarHBondContact O-N 2.56Å
517G91.5Very high82.1Confident16 Ų1684.4 Ų84.417%0.16544%0.438CS..PPolyproline II helixtrans-61.1156177.700000114.6Y452Y452-G517 CarbonylContact O-C 3.57Å; Y452-G517 WeakPolarHBondContact O-CA 3.48Å
518C92.8Very high80.2Confident5 Ų582.3 Ų82.33%0.03444%0.435CS..PPolyproline II helixtrans-74.8141.9172.5-58.70000111.1Y452 N453 M454 C488 E493Y452-C518 PolarHBondContact O-N 3.2Å; N453-C518 HydrophobicContact CB-CB 4.44Å; N453-C518 PolarHBondContact ND2-O 2.75Å; M454-C518 VanDerWaalsContact CG-SG 3.56Å; C488-C518 WeakPolarHBondContact CA-SG 3.36Å; C488-C518 HydrophobicContact CB-CB 3.66Å; C488-C518 WeakPolarHBondContact CB-SG 3.3Å; C488-C518 WeakPolarHBondContact SG-CB 3.23Å; C488-C518 CovalentContact SG-SG 2.04Å; C488-C518 PolarHBondContact SG-SG 2.9Å; E493-C518 CarbonylContact O-C 3.53Å; E493-C518 WeakPolarHBondContact O-CA 3.35Å; E493-C518 WeakPolarHBondContact O-CB 3.3Å
519I91.2Very high78.6Confident95 Ų9584.1 Ų84.149%0.48745%0.454SS..EExtended strand (participates in β ladder)trans-96.9153.3177.556.5171.8000110.1Y492 E493 R521Y492-I519 CarbonylContact C-O 3.44Å; Y492-I519 WeakPolarHBondContact CA-O 2.92Å; Y492-I519 WeakPolarHBondContact CB-O 3.27Å; E493-I519 HydrophobicContact CG-CG1 4.3Å; E493-I519 PolarHBondContact N-O 3.32Å; E493-I519 WeakPolarHBondContact O-CG1 3.39Å; E493-I519 PolarHBondContact O-N 3.24Å; I519-R521 PolarHBondContact O-N 2.65Å
520A89Confident77.1Confident62 Ų6289.2 Ų89.251%0.51248%0.484SS..EExtended strand (participates in β ladder)trans-64.2136.4176.400000110.1Y492 I522Y492-A520 HydrophobicContact CD1-CB 4.31Å; Y492-A520 HydrophobicContact CE1-CB 4.24Å; A520-I522 PolarHBondContact O-N 3.39Å
521R84.7Confident75.2Confident152 Ų15286.9 Ų86.957%0.57449%0.489SS*.PPolyproline II helixtrans-65.4116.5175.5-178.2-179.5-66.8165.36.4108.6G491 E493 I519G491-R521 PolarHBondContact O-N 2.59Å; E493-R521 HydrophobicContact CG-CB 4.42Å; E493-R521 WeakPolarHBondContact OE2-CG 3.38Å; E493-R521 IonicContact OE2-NE 3.38Å; E493-R521 PolarHBondContact OE2-NE 2.98Å; I519-R521 PolarHBondContact O-N 2.65Å
522I75.9Confident72.7Confident128 Ų12895.4 Ų95.466%0.65652%0.521SS*.PPolyproline II helixtrans-72.8134.9166.644170.7000108.5A520 K524A520-I522 PolarHBondContact O-N 3.39Å; I522-K524 PolarHBondContact O-N 2.79Å
523E66.7Low70.7Confident178 Ų17897.7 Ų97.783%0.83253%0.53SS*.PPolyproline II helixtrans-53.4136.6168.5-71.6-177.5171.200108.4V525E523-V525 VanDerWaalsContact C-N 3.34Å; E523-V525 PolarHBondContact O-N 3.17Å
524K59.7Low68.8Low208 Ų208103.2 Ų103.290%0.90455%0.546SS*.  trans-55.8102.1177-72.9-178.8179.5179.90107.5I522 S526I522-K524 PolarHBondContact O-N 2.79Å; K524-S526 PolarHBondContact O-N 2.04Å
525V55.3Low67.2Low69 Ų69104.4 Ų104.442%0.41856%0.559SS.*  trans-57.1117.7167.81790000105.1E523 V527E523-V525 VanDerWaalsContact C-N 3.34Å; E523-V525 PolarHBondContact O-N 3.17Å; V525-V527 VanDerWaalsContact C-N 3.28Å; V525-V527 PolarHBondContact O-N 3.03Å
526S49Very low65.7Low107 Ų107112.3 Ų112.375%0.74860%0.596SS**  trans-62.496.7175.155.30000107.4K524 G528K524-S526 PolarHBondContact O-N 2.04Å; S526-G528 PolarHBondContact O-N 3.38Å
527V51Low64.3Low90 Ų90114 Ų11455%0.54561%0.612SS.*  trans-67.8107168.4-170.70000104.7V525 G531V525-V527 VanDerWaalsContact C-N 3.28Å; V525-V527 PolarHBondContact O-N 3.03Å; V527-G531 VanDerWaalsContact CG1-CA 3.42Å
528G51.9Low62.8Low36 Ų36122.7 Ų122.737%0.37165%0.646SS.*  trans-54156.7168.300000109.6S526 T530 G531S526-G528 PolarHBondContact O-N 3.38Å; G528-T530 PolarHBondContact O-N 2.74Å; G528-G531 PolarHBondContact O-N 3.29Å
529L56Low61.4Low192 Ų192131.1 Ų131.1100%1.00568%0.684SS**THydrogen-bonded Turntrans-50.1-5.4-176.6-86.1149.8000116.1
530T58.4Low59.9Low117 Ų117129.3 Ų129.372%0.71868%0.684SS**THydrogen-bonded Turntrans-107.410.717856.50000115.1G528 R532G528-T530 PolarHBondContact O-N 2.74Å; T530-R532 PolarHBondContact O-N 3.3Å; T530-R532 VanDerWaalsContact O-N 3.16Å
531G53.4Low58.9Low58 Ų58134 Ų13460%0.59870%0.695SS**  trans73.86.2167.500000116V527 G528V527-G531 VanDerWaalsContact CG1-CA 3.42Å; G528-G531 PolarHBondContact O-N 3.29Å
532R42.5Very low57.8Low181 Ų181130 Ų13068%0.68369%0.69SS**  trans-96.6124.3-177.4-152.9172-172.8166.91.4110.8T530 Y534T530-R532 PolarHBondContact O-N 3.3Å; T530-R532 VanDerWaalsContact O-N 3.16Å; R532-Y534 HydrophobicContact CB-CE2 4.2Å; R532-Y534 VanDerWaalsContact O-CD2 3.28Å; R532-Y534 WeakPolarHBondContact O-CD2 3.33Å; R532-Y534 PolarHBondContact O-N 3.14Å
533L49.7Very low57.2Low122 Ų122126.1 Ų126.164%0.63968%0.678SS**  trans-63.8119.3170.8-97.9104.9000109.4
534Y52.4Low57.2Low162 Ų162121.5 Ų121.564%0.63567%0.665SS**  trans-102.9103.4163-66.6-89.3000107R532R532-Y534 HydrophobicContact CB-CE2 4.2Å; R532-Y534 VanDerWaalsContact O-CD2 3.28Å; R532-Y534 WeakPolarHBondContact O-CD2 3.33Å; R532-Y534 PolarHBondContact O-N 3.14Å
535T57.9Low57.8Low112 Ų112117.9 Ų117.969%0.68765%0.649SS**  trans-83.8131.1161.853.40000107.5
536E59.6Low58.5Low178 Ų178119.7 Ų119.783%0.83266%0.656SS**  trans-56135.6165.9-70.5-171.4158.800108.8K538E536-K538 VanDerWaalsContact C-N 3.35Å; E536-K538 PolarHBondContact O-N 3.3Å
537P62.6Low59.8Low125 Ų125117.3 Ų117.381%0.81264%0.639SS**  trans-65.694.8-179.726.3-32.4000109.4E539P537-E539 PolarHBondContact O-N 3.25Å
538K59.6Low61.4Low200 Ų200116 Ų11687%0.8763%0.634SS**  trans-76.2104.1162.9-95.7-176.4173.9177.20107.6E536 A540E536-K538 VanDerWaalsContact C-N 3.35Å; E536-K538 PolarHBondContact O-N 3.3Å; K538-A540 PolarHBondContact O-N 2.81Å
539E62.6Low62.9Low181 Ų181119 Ų11985%0.84664%0.64SS**  trans-57.1125.5167.3-74.1-172.7152.300108.9P537 E541P537-E539 PolarHBondContact O-N 3.25Å; E539-E541 PolarHBondContact O-N 3.11Å
540A60.9Low64.2Low57 Ų57115.8 Ų115.847%0.47162%0.622SS.*  trans-57.4128.7177.100000109.5K538 S542 A543K538-A540 PolarHBondContact O-N 2.81Å; A540-S542 PolarHBondContact O-N 3.34Å; A540-S542 VanDerWaalsContact O-N 3.07Å; A540-A543 HydrophobicContact CB-CB 4.35Å; A540-A543 WeakPolarHBondContact O-CB 2.92Å; A540-A543 PolarHBondContact O-N 3.15Å
541E66.5Low65.6Low162 Ų162116 Ų11676%0.75761%0.613SS**Hα-helixtrans-55.8-29.1176.1-167-175156.600111.7E539 A543 S544E539-E541 PolarHBondContact O-N 3.11Å; E541-A543 VanDerWaalsContact C-N 3.34Å; E541-A543 PolarHBondContact O-N 3.36Å; E541-S544 PolarHBondContact O-OG 2.93Å
542S62.1Low67.3Low67 Ų67117.4 Ų117.447%0.46961%0.61SS.*Hα-helixtrans-72.8-17.117450.90000114.6A540 S544 K545 L546A540-S542 PolarHBondContact O-N 3.34Å; A540-S542 VanDerWaalsContact O-N 3.07Å; S542-S544 VanDerWaalsContact C-N 3.33Å; S542-S544 PolarHBondContact O-N 3.01Å; S542-K545 PolarHBondContact O-N 3.22Å; S542-L546 WeakPolarHBondContact O-CB 3.26Å; S542-L546 WeakPolarHBondContact O-CG 3.38Å; S542-L546 PolarHBondContact O-N 3.23Å
543A62.7Low69.4Low47 Ų47114.3 Ų114.339%0.38860%0.604SS.*Hα-helixtrans-64.9-38.1176.800000111.5A540 E541 K545 L546 S547A540-A543 HydrophobicContact CB-CB 4.35Å; A540-A543 WeakPolarHBondContact O-CB 2.92Å; A540-A543 PolarHBondContact O-N 3.15Å; E541-A543 VanDerWaalsContact C-N 3.34Å; E541-A543 PolarHBondContact O-N 3.36Å; A543-K545 VanDerWaalsContact C-N 3.31Å; A543-K545 PolarHBondContact O-N 2.89Å; A543-L546 PolarHBondContact O-N 3.07Å; A543-S547 VanDerWaalsContact O-CB 3.26Å; A543-S547 WeakPolarHBondContact O-CB 3.47Å; A543-S547 PolarHBondContact O-N 3.19Å
544S66.7Low71.4Confident81 Ų81111.9 Ų111.957%0.56660%0.595SS**Hα-helixtrans-60.9-41.2173.870.90000111.7E541 S542 S548E541-S544 PolarHBondContact O-OG 2.93Å; S542-S544 VanDerWaalsContact C-N 3.33Å; S542-S544 PolarHBondContact O-N 3.01Å; S544-S548 PolarHBondContact O-N 3.46Å
545K73.4Confident73.3Confident131 Ų131111.1 Ų111.157%0.5760%0.595SS**Hα-helixtrans-72.5-43.9179.3-69.1-179.5-178.51700112S542 A543 S547 S548 I549S542-K545 PolarHBondContact O-N 3.22Å; A543-K545 VanDerWaalsContact C-N 3.31Å; A543-K545 PolarHBondContact O-N 2.89Å; K545-S547 PolarHBondContact O-N 2.81Å; K545-S548 PolarHBondContact O-N 3.03Å; K545-S548 PolarHBondContact O-OG 2.77Å; K545-I549 WeakPolarHBondContact O-CG1 3.46Å; K545-I549 PolarHBondContact O-N 2.93Å; K545-I549 VanDerWaalsContact O-N 3.13Å
546L70.3Confident74.9Confident108 Ų108110 Ų11057%0.56558%0.583SS**Hα-helixtrans-64.2-39.4177.6-72.1170.1000112S542 A543 I549 M550S542-L546 WeakPolarHBondContact O-CB 3.26Å; S542-L546 WeakPolarHBondContact O-CG 3.38Å; S542-L546 PolarHBondContact O-N 3.23Å; A543-L546 PolarHBondContact O-N 3.07Å; L546-I549 PolarHBondContact O-N 2.97Å; L546-M550 WeakPolarHBondContact O-CB 3.27Å; L546-M550 WeakPolarHBondContact O-CG 3.46Å; L546-M550 PolarHBondContact O-N 3.24Å
547S76.5Confident76.5Confident56 Ų56108.3 Ų108.339%0.39257%0.574SS.*Hα-helixtrans-60.6-48.2175.8-177.80000111A543 K545 I549 M550 F551A543-S547 VanDerWaalsContact O-CB 3.26Å; A543-S547 WeakPolarHBondContact O-CB 3.47Å; A543-S547 PolarHBondContact O-N 3.19Å; K545-S547 PolarHBondContact O-N 2.81Å; S547-I549 PolarHBondContact O-N 2.81Å; S547-M550 PolarHBondContact O-N 3.16Å; S547-F551 WeakPolarHBondContact O-CD2 3.23Å; S547-F551 PolarHBondContact O-N 2.82Å; S547-F551 WeakPolarHBondContact OG-CD2 3.25Å; S547-F551 WeakPolarHBondContact OG-CE2 3.27Å
548S83.7Confident77.9Confident63 Ų63106.8 Ų106.844%0.44156%0.558SS.*Hα-helixtrans-61.7-42.2179.673.30000112.9S544 K545 F551 V552S544-S548 PolarHBondContact O-N 3.46Å; K545-S548 PolarHBondContact O-N 3.03Å; K545-S548 PolarHBondContact O-OG 2.77Å; S548-F551 PolarHBondContact O-N 2.97Å; S548-V552 VanDerWaalsContact O-CG2 3.27Å; S548-V552 WeakPolarHBondContact O-CG2 3.31Å; S548-V552 PolarHBondContact O-N 3.26Å
549I84.2Confident79.5Confident98 Ų9898.7 Ų98.750%0.50353%0.532SS..Hα-helixtrans-64.8-42.9177.4-64.8166.4000111K545 L546 S547 V552 M553K545-I549 WeakPolarHBondContact O-CG1 3.46Å; K545-I549 PolarHBondContact O-N 2.93Å; K545-I549 VanDerWaalsContact O-N 3.13Å; L546-I549 PolarHBondContact O-N 2.97Å; S547-I549 PolarHBondContact O-N 2.81Å; I549-V552 PolarHBondContact O-N 2.89Å; I549-M553 WeakPolarHBondContact O-CG 3.46Å; I549-M553 PolarHBondContact O-N 2.94Å
550M83.2Confident80.9Confident125 Ų12594.3 Ų94.362%0.61651%0.513SS*.Hα-helixtrans-63-44.1177-81.2-64.3-64.600111.9L546 S547 M553 V554L546-M550 WeakPolarHBondContact O-CB 3.27Å; L546-M550 WeakPolarHBondContact O-CG 3.46Å; L546-M550 PolarHBondContact O-N 3.24Å; S547-M550 PolarHBondContact O-N 3.16Å; M550-M553 PolarHBondContact O-N 2.96Å; M550-V554 VanDerWaalsContact O-CG2 3.29Å; M550-V554 WeakPolarHBondContact O-CG2 2.94Å; M550-V554 PolarHBondContact O-N 3.25Å
551F87.9Confident82.4Confident123 Ų12395.3 Ų95.354%0.53951%0.51SS..Hα-helixtrans-62.4-44.4176-78.4-62.6000111.9S547 S548 M553 V554 F555S547-F551 WeakPolarHBondContact O-CD2 3.23Å; S547-F551 PolarHBondContact O-N 2.82Å; S547-F551 WeakPolarHBondContact OG-CD2 3.25Å; S547-F551 WeakPolarHBondContact OG-CE2 3.27Å; S548-F551 PolarHBondContact O-N 2.97Å; F551-M553 VanDerWaalsContact C-N 3.34Å; F551-M553 PolarHBondContact O-N 3.08Å; F551-V554 PolarHBondContact O-N 3.14Å; F551-F555 HydrophobicContact CB-CE2 4.38Å; F551-F555 WeakPolarHBondContact O-CD2 3.35Å; F551-F555 PolarHBondContact O-N 2.84Å
552V88.4Confident83.6Confident86 Ų8693 Ų9352%0.52150%0.502SS..Hα-helixtrans-59.6-44.6176.3170.40000111.3S548 I549 V554 F555 I556S548-V552 VanDerWaalsContact O-CG2 3.27Å; S548-V552 WeakPolarHBondContact O-CG2 3.31Å; S548-V552 PolarHBondContact O-N 3.26Å; I549-V552 PolarHBondContact O-N 2.89Å; V552-V554 PolarHBondContact O-N 3.07Å; V552-F555 PolarHBondContact O-N 2.8Å; V552-I556 HydrophobicContact CG1-CD1 3.79Å; V552-I556 HydrophobicContact CG1-CG1 4.47Å; V552-I556 VanDerWaalsContact O-CG1 3.28Å; V552-I556 WeakPolarHBondContact O-CG1 3.49Å; V552-I556 PolarHBondContact O-N 3.07Å
553M87.2Confident85Confident117 Ų11795.3 Ų95.358%0.57651%0.509SS*.Hα-helixtrans-62.3-42.2176.7-74.8-63.3-14600112.2I549 M550 F551 I556 F557I549-M553 WeakPolarHBondContact O-CG 3.46Å; I549-M553 PolarHBondContact O-N 2.94Å; M550-M553 PolarHBondContact O-N 2.96Å; F551-M553 VanDerWaalsContact C-N 3.34Å; F551-M553 PolarHBondContact O-N 3.08Å; M553-I556 PolarHBondContact O-N 3.41Å; M553-F557 WeakPolarHBondContact O-CB 3.29Å; M553-F557 PolarHBondContact O-N 3.42Å
554V90.6Very high86.3Confident71 Ų7198.4 Ų98.443%0.4352%0.518SS..Hα-helixtrans-63.1-43.2176.3170.90000111.3M550 F551 V552 F557 L558M550-V554 VanDerWaalsContact O-CG2 3.29Å; M550-V554 WeakPolarHBondContact O-CG2 2.94Å; M550-V554 PolarHBondContact O-N 3.25Å; F551-V554 PolarHBondContact O-N 3.14Å; V552-V554 PolarHBondContact O-N 3.07Å; V554-F557 PolarHBondContact O-N 3.02Å; V554-L558 HydrophobicContact CG1-CD1 3.87Å; V554-L558 HydrophobicContact CG1-CG 4.35Å; V554-L558 WeakPolarHBondContact O-CB 3.43Å; V554-L558 WeakPolarHBondContact O-CG 3.03Å; V554-L558 PolarHBondContact O-N 3.38Å
555F91.8Very high87.5Confident145 Ų14598.3 Ų98.364%0.63651%0.511SS*.Hα-helixtrans-65.3-39.3177-77.5-63.6000112.8F551 V552 G559F551-F555 HydrophobicContact CB-CE2 4.38Å; F551-F555 WeakPolarHBondContact O-CD2 3.35Å; F551-F555 PolarHBondContact O-N 2.84Å; V552-F555 PolarHBondContact O-N 2.8Å; F555-G559 PolarHBondContact O-N 2.01Å
556I91.9Very high88.2Confident88 Ų8897.4 Ų97.445%0.45151%0.512SS..Hα-helixtrans-62.5-46173.9-69.3167.5000110V552 M553 G559 I560V552-I556 HydrophobicContact CG1-CD1 3.79Å; V552-I556 HydrophobicContact CG1-CG1 4.47Å; V552-I556 VanDerWaalsContact O-CG1 3.28Å; V552-I556 WeakPolarHBondContact O-CG1 3.49Å; V552-I556 PolarHBondContact O-N 3.07Å; M553-I556 PolarHBondContact O-N 3.41Å; I556-G559 PolarHBondContact O-N 2.9Å; I556-I560 HydrophobicContact CG2-CD1 3.89Å; I556-I560 WeakPolarHBondContact O-CG1 3.45Å; I556-I560 PolarHBondContact O-N 2.91Å
557F93Very high89.1Confident144 Ų14497.3 Ų97.363%0.63252%0.516SS*.Hα-helixtrans-62.6-46.5179.8-130.6-89.8000112M553 V554 G559 I560 I561M553-F557 WeakPolarHBondContact O-CB 3.29Å; M553-F557 PolarHBondContact O-N 3.42Å; V554-F557 PolarHBondContact O-N 3.02Å; F557-G559 VanDerWaalsContact C-N 3.34Å; F557-G559 PolarHBondContact O-N 3.15Å; F557-I560 PolarHBondContact O-N 2.63Å; F557-I561 HydrophobicContact CD1-CD1 4.11Å; F557-I561 WeakPolarHBondContact O-CG1 3.47Å; F557-I561 PolarHBondContact O-N 3.28Å
558L92.7Very high89.7Confident92 Ų9298.1 Ų98.148%0.48252%0.518SS..Hα-helixtrans-63.9-38.2176.2-72.4173.1000112.1V554 I561 L562V554-L558 HydrophobicContact CG1-CD1 3.87Å; V554-L558 HydrophobicContact CG1-CG 4.35Å; V554-L558 WeakPolarHBondContact O-CB 3.43Å; V554-L558 WeakPolarHBondContact O-CG 3.03Å; V554-L558 PolarHBondContact O-N 3.38Å; L558-I561 PolarHBondContact O-N 3.13Å; L558-L562 WeakPolarHBondContact O-CB 3.3Å; L558-L562 PolarHBondContact O-N 3.33Å
559G92.4Very high90.1Very high31 Ų3199.2 Ų99.232%0.3252%0.518SS..Hα-helixtrans-64.4-40.3175.600000113F555 I556 F557 L562 L563F555-G559 PolarHBondContact O-N 2.01Å; I556-G559 PolarHBondContact O-N 2.9Å; F557-G559 VanDerWaalsContact C-N 3.34Å; F557-G559 PolarHBondContact O-N 3.15Å; G559-L562 PolarHBondContact O-N 3.29Å; G559-L563 WeakPolarHBondContact O-CB 3.4Å; G559-L563 WeakPolarHBondContact O-CG 3.13Å; G559-L563 PolarHBondContact O-N 2.8Å
560I93Very high90.2Very high89 Ų8996.5 Ų96.546%0.45652%0.515SS..Hα-helixtrans-65.5-44.4174.9-68.5167.4000110.7I556 F557 L563 L564I556-I560 HydrophobicContact CG2-CD1 3.89Å; I556-I560 WeakPolarHBondContact O-CG1 3.45Å; I556-I560 PolarHBondContact O-N 2.91Å; F557-I560 PolarHBondContact O-N 2.63Å; I560-L563 PolarHBondContact O-N 3.29Å; I560-L564 HydrophobicContact CG2-CD1 3.97Å; I560-L564 HydrophobicContact CG2-CG 4.44Å; I560-L564 WeakPolarHBondContact O-CG 3.21Å; I560-L564 PolarHBondContact O-N 2.87Å
561I92.2Very high90.4Very high78 Ų7899.6 Ų99.640%0.452%0.52SS..Hα-helixtrans-59.4-48.5176.1-68.3167.6000110.2F557 L558 L563 L564 D565F557-I561 HydrophobicContact CD1-CD1 4.11Å; F557-I561 WeakPolarHBondContact O-CG1 3.47Å; F557-I561 PolarHBondContact O-N 3.28Å; L558-I561 PolarHBondContact O-N 3.13Å; I561-L563 VanDerWaalsContact C-N 3.32Å; I561-L563 PolarHBondContact O-N 2.93Å; I561-L564 PolarHBondContact O-N 2.04Å; I561-D565 WeakPolarHBondContact O-CB 3.06Å; I561-D565 PolarHBondContact O-N 3.48Å
562L91.6Very high90.3Very high112 Ų11297.8 Ų97.859%0.58652%0.516SS*.Hα-helixtrans-59.4-39.9177.1-100.3164000113L558 G559 L566L558-L562 WeakPolarHBondContact O-CB 3.3Å; L558-L562 PolarHBondContact O-N 3.33Å; G559-L562 PolarHBondContact O-N 3.29Å; L562-L566 WeakPolarHBondContact O-CB 3.33Å; L562-L566 PolarHBondContact O-N 3.07Å
563L90.8Very high90.3Very high117 Ų117100.3 Ų100.361%0.61352%0.52SS*.Hα-helixtrans-66.4-42.5176.7-84.3167.2000111.9G559 I560 I561 L566 V567G559-L563 WeakPolarHBondContact O-CB 3.4Å; G559-L563 WeakPolarHBondContact O-CG 3.13Å; G559-L563 PolarHBondContact O-N 2.8Å; I560-L563 PolarHBondContact O-N 3.29Å; I561-L563 VanDerWaalsContact C-N 3.32Å; I561-L563 PolarHBondContact O-N 2.93Å; L563-L566 PolarHBondContact O-N 3.27Å; L563-V567 WeakPolarHBondContact O-CG2 3.06Å; L563-V567 PolarHBondContact O-N 3.13Å; L563-V567 VanDerWaalsContact O-N 3.15Å
564L91.3Very high90.2Very high111 Ų111103.6 Ų103.658%0.58153%0.526SS*.Hα-helixtrans-63.5-44.2175.6-71.4170.6000111.1I560 I561 V567 T568I560-L564 HydrophobicContact CG2-CD1 3.97Å; I560-L564 HydrophobicContact CG2-CG 4.44Å; I560-L564 WeakPolarHBondContact O-CG 3.21Å; I560-L564 PolarHBondContact O-N 2.87Å; I561-L564 PolarHBondContact O-N 2.04Å; L564-V567 PolarHBondContact O-N 3.31Å; L564-T568 PolarHBondContact O-N 3.11Å; L564-T568 PolarHBondContact O-OG1 3.06Å; L564-T568 VanDerWaalsContact O-OG1 3.11Å
565D90.9Very high90Very high79 Ų79105.4 Ų105.442%0.42253%0.529SS..Hα-helixtrans-64.3-39.4176.8-76.8-14000112.2I561 V567 T568 I569I561-D565 WeakPolarHBondContact O-CB 3.06Å; I561-D565 PolarHBondContact O-N 3.48Å; D565-V567 VanDerWaalsContact C-N 3.3Å; D565-V567 PolarHBondContact O-N 3.49Å; D565-T568 VanDerWaalsContact CA-OG1 3.25Å; D565-T568 WeakPolarHBondContact CA-OG1 3.2Å; D565-T568 PolarHBondContact O-N 3.36Å; D565-T568 PolarHBondContact O-OG1 2.04Å; D565-I569 HydrophobicContact CB-CD1 4.49Å; D565-I569 WeakPolarHBondContact O-CB 3.28Å; D565-I569 WeakPolarHBondContact O-CD1 3.29Å; D565-I569 WeakPolarHBondContact O-CG1 3.3Å; D565-I569 PolarHBondContact O-N 2.92Å
566L89Confident89.8Confident112 Ų112102.6 Ų102.659%0.58652%0.52SS*.Hα-helixtrans-62.3-37.6174.7-99.7154.5000112.3L562 L563 G570L562-L566 WeakPolarHBondContact O-CB 3.33Å; L562-L566 PolarHBondContact O-N 3.07Å; L563-L566 PolarHBondContact O-N 3.27Å; L566-G570 PolarHBondContact O-N 2.71Å
567V89.3Confident89.6Confident107 Ų107106.2 Ų106.265%0.64853%0.528SS*.Hα-helixtrans-69.8-43.8177.2172.10000111.1L563 L564 D565 G570 R571L563-V567 WeakPolarHBondContact O-CG2 3.06Å; L563-V567 PolarHBondContact O-N 3.13Å; L563-V567 VanDerWaalsContact O-N 3.15Å; L564-V567 PolarHBondContact O-N 3.31Å; D565-V567 VanDerWaalsContact C-N 3.3Å; D565-V567 PolarHBondContact O-N 3.49Å; V567-G570 PolarHBondContact O-N 2.69Å; V567-R571 PolarHBondContact O-N 3.48Å
568T89.2Confident89.2Confident72 Ų72104.4 Ų104.444%0.44252%0.522SS..Hα-helixtrans-66.4-47.4176.343.70000111.6L564 D565 G570 R571 D572L564-T568 PolarHBondContact O-N 3.11Å; L564-T568 PolarHBondContact O-OG1 3.06Å; L564-T568 VanDerWaalsContact O-OG1 3.11Å; D565-T568 VanDerWaalsContact CA-OG1 3.25Å; D565-T568 WeakPolarHBondContact CA-OG1 3.2Å; D565-T568 PolarHBondContact O-N 3.36Å; D565-T568 PolarHBondContact O-OG1 2.04Å; T568-G570 VanDerWaalsContact C-N 3.29Å; T568-G570 PolarHBondContact O-N 2.49Å; T568-R571 WeakPolarHBondContact O-CB 3.48Å; T568-R571 PolarHBondContact O-N 3.32Å; T568-R571 VanDerWaalsContact O-N 3.07Å; T568-D572 PolarHBondContact O-N 2.94Å
569I90.6Very high88.9Confident86 Ų86104.2 Ų104.244%0.44152%0.521SS..Hα-helixtrans-57.6-43.3174.8-71.1167.7000110.7D565 R571 D572 F573D565-I569 HydrophobicContact CB-CD1 4.49Å; D565-I569 WeakPolarHBondContact O-CB 3.28Å; D565-I569 WeakPolarHBondContact O-CD1 3.29Å; D565-I569 WeakPolarHBondContact O-CG1 3.3Å; D565-I569 PolarHBondContact O-N 2.92Å; I569-R571 VanDerWaalsContact C-N 3.31Å; I569-R571 PolarHBondContact O-N 2.88Å; I569-D572 PolarHBondContact O-N 3.42Å; I569-F573 HydrophobicContact CG2-CD2 3.46Å; I569-F573 VanDerWaalsContact CG2-CD2 3.46Å; I569-F573 HydrophobicContact CG2-CE2 3.49Å; I569-F573 VanDerWaalsContact CG2-CE2 3.49Å; I569-F573 WeakPolarHBondContact O-CB 3.36Å; I569-F573 VanDerWaalsContact O-CD2 3.31Å; I569-F573 WeakPolarHBondContact O-CD2 3.39Å; I569-F573 PolarHBondContact O-N 2.98Å
570G87.3Confident88.7Confident42 Ų42106.9 Ų106.943%0.43353%0.527SS..Hα-helixtrans-60.8-38.9176.300000113L566 V567 T568 R574L566-G570 PolarHBondContact O-N 2.71Å; V567-G570 PolarHBondContact O-N 2.69Å; T568-G570 VanDerWaalsContact C-N 3.29Å; T568-G570 PolarHBondContact O-N 2.49Å; G570-R574 PolarHBondContact O-N 2.87Å
571R87.3Confident88.2Confident189 Ų189109.4 Ų109.471%0.71353%0.531SS*.Hα-helixtrans-66.5-45.4174.8-173.4180177.3125.9-0.9111.4V567 T568 I569 R574 Q575V567-R571 PolarHBondContact O-N 3.48Å; T568-R571 WeakPolarHBondContact O-CB 3.48Å; T568-R571 PolarHBondContact O-N 3.32Å; T568-R571 VanDerWaalsContact O-N 3.07Å; I569-R571 VanDerWaalsContact C-N 3.31Å; I569-R571 PolarHBondContact O-N 2.88Å; R571-R574 WeakPolarHBondContact O-CB 3.21Å; R571-R574 PolarHBondContact O-N 3.23Å; R571-Q575 PolarHBondContact O-N 3.42Å; R571-Q575 VanDerWaalsContact O-N 3.1Å
572D86.8Confident87.9Confident86 Ų86109.9 Ų109.946%0.4653%0.534SS..Hα-helixtrans-66.3-41.9-179.8-74.5-7.6000111.9T568 I569 R574 Q575 I576T568-D572 PolarHBondContact O-N 2.94Å; I569-D572 PolarHBondContact O-N 3.42Å; D572-R574 PolarHBondContact O-N 3.37Å; D572-Q575 PolarHBondContact O-N 3.44Å; D572-Q575 VanDerWaalsContact O-N 3.15Å; D572-I576 WeakPolarHBondContact O-CB 3.49Å; D572-I576 VanDerWaalsContact O-CG1 3.29Å; D572-I576 WeakPolarHBondContact O-CG1 3.27Å; D572-I576 PolarHBondContact O-N 2.94Å
573F87.2Confident87.6Confident139 Ų139110.8 Ų110.861%0.6154%0.535SS*.Hα-helixtrans-59.9-36.1173.2-92.2-67.6000112.3I569 R577I569-F573 HydrophobicContact CG2-CD2 3.46Å; I569-F573 VanDerWaalsContact CG2-CD2 3.46Å; I569-F573 HydrophobicContact CG2-CE2 3.49Å; I569-F573 VanDerWaalsContact CG2-CE2 3.49Å; I569-F573 WeakPolarHBondContact O-CB 3.36Å; I569-F573 VanDerWaalsContact O-CD2 3.31Å; I569-F573 WeakPolarHBondContact O-CD2 3.39Å; I569-F573 PolarHBondContact O-N 2.98Å; F573-R577 VanDerWaalsContact O-CB 3.26Å; F573-R577 WeakPolarHBondContact O-CB 3.43Å; F573-R577 PolarHBondContact O-N 3.46Å
574R85.6Confident87.2Confident186 Ų186113.7 Ų113.770%0.70254%0.538SS*.Hα-helixtrans-64.2-45.4175.8-159179.4-161.71706.1110.9G570 R571 D572 R577 E578G570-R574 PolarHBondContact O-N 2.87Å; R571-R574 WeakPolarHBondContact O-CB 3.21Å; R571-R574 PolarHBondContact O-N 3.23Å; D572-R574 PolarHBondContact O-N 3.37Å; R574-R577 WeakPolarHBondContact O-CB 3.39Å; R574-R577 PolarHBondContact O-N 2.81Å; R574-E578 PolarHBondContact O-N 3.15Å; R574-E578 VanDerWaalsContact O-N 3.11Å
575Q85.4Confident86.8Confident108 Ų108116.4 Ų116.451%0.50554%0.541SS..Hα-helixtrans-67.4-42.2178.7-169.4170-11.700112.3R571 D572 R577 E578 N579R571-Q575 PolarHBondContact O-N 3.42Å; R571-Q575 VanDerWaalsContact O-N 3.1Å; D572-Q575 PolarHBondContact O-N 3.44Å; D572-Q575 VanDerWaalsContact O-N 3.15Å; Q575-R577 VanDerWaalsContact C-N 3.3Å; Q575-R577 PolarHBondContact O-N 3.38Å; Q575-E578 PolarHBondContact O-N 2.95Å; Q575-N579 PolarHBondContact O-N 2.67Å
576I88.6Confident86.5Confident86 Ų86121.8 Ų121.844%0.44156%0.555SS.*Hα-helixtrans-59.6-42.7173.3-70167.6000110.3D572 E578 N579 I580D572-I576 WeakPolarHBondContact O-CB 3.49Å; D572-I576 VanDerWaalsContact O-CG1 3.29Å; D572-I576 WeakPolarHBondContact O-CG1 3.27Å; D572-I576 PolarHBondContact O-N 2.94Å; I576-E578 VanDerWaalsContact C-N 3.31Å; I576-E578 PolarHBondContact O-N 3.32Å; I576-N579 PolarHBondContact O-N 3.31Å; I576-I580 HydrophobicContact CG2-CD1 3.66Å; I576-I580 HydrophobicContact CG2-CG1 4.24Å; I576-I580 WeakPolarHBondContact O-CB 3.42Å; I576-I580 VanDerWaalsContact O-CG1 3.31Å; I576-I580 WeakPolarHBondContact O-CG1 3.42Å; I576-I580 PolarHBondContact O-N 3.25Å
577R86.9Confident86.1Confident164 Ų164122.1 Ų122.162%0.61956%0.556SS**Hα-helixtrans-62.1-38.6178-168.1178.3-164.1177.44.1112.2F573 R574 Q575 R581F573-R577 VanDerWaalsContact O-CB 3.26Å; F573-R577 WeakPolarHBondContact O-CB 3.43Å; F573-R577 PolarHBondContact O-N 3.46Å; R574-R577 WeakPolarHBondContact O-CB 3.39Å; R574-R577 PolarHBondContact O-N 2.81Å; Q575-R577 VanDerWaalsContact C-N 3.3Å; Q575-R577 PolarHBondContact O-N 3.38Å; R577-R581 WeakPolarHBondContact O-CB 3.23Å; R577-R581 VanDerWaalsContact O-CG 3.28Å; R577-R581 WeakPolarHBondContact O-CG 3.45Å; R577-R581 PolarHBondContact O-N 3.49Å
578E85.8Confident85.6Confident107 Ų107124.3 Ų124.350%0.556%0.557SS.*Hα-helixtrans-67.7-43.7174.9-72.4179.5-17900112R574 Q575 I576 I580 R581 L582R574-E578 PolarHBondContact O-N 3.15Å; R574-E578 VanDerWaalsContact O-N 3.11Å; Q575-E578 PolarHBondContact O-N 2.95Å; I576-E578 VanDerWaalsContact C-N 3.31Å; I576-E578 PolarHBondContact O-N 3.32Å; E578-I580 PolarHBondContact O-N 3.22Å; E578-R581 WeakPolarHBondContact O-CB 3.46Å; E578-R581 PolarHBondContact O-N 2.99Å; E578-L582 WeakPolarHBondContact O-CG 3.44Å; E578-L582 PolarHBondContact O-N 2.97Å
579N86.7Confident85.1Confident87 Ų87127.3 Ų127.347%0.46557%0.566SS.*Hα-helixtrans-62.3-43.3175.7-76.5-21.8000112.5Q575 I576 R581 L582 Q583Q575-N579 PolarHBondContact O-N 2.67Å; I576-N579 PolarHBondContact O-N 3.31Å; N579-R581 VanDerWaalsContact C-N 3.31Å; N579-R581 PolarHBondContact O-N 3.25Å; N579-L582 PolarHBondContact O-N 3.44Å; N579-Q583 PolarHBondContact O-N 3.15Å
580I86.7Confident84.4Confident87 Ų87126.9 Ų126.945%0.44657%0.571SS.*Hα-helixtrans-62.9-39.1175-69.8171.5000110.7I576 E578 Q583 R584I576-I580 HydrophobicContact CG2-CD1 3.66Å; I576-I580 HydrophobicContact CG2-CG1 4.24Å; I576-I580 WeakPolarHBondContact O-CB 3.42Å; I576-I580 VanDerWaalsContact O-CG1 3.31Å; I576-I580 WeakPolarHBondContact O-CG1 3.42Å; I576-I580 PolarHBondContact O-N 3.25Å; E578-I580 PolarHBondContact O-N 3.22Å; I580-Q583 PolarHBondContact O-N 3.04Å; I580-R584 WeakPolarHBondContact O-CB 3.3Å; I580-R584 WeakPolarHBondContact O-CG 3.37Å; I580-R584 PolarHBondContact O-N 2.92Å
581R84.1Confident83.7Confident143 Ų143133.6 Ų133.654%0.5458%0.583SS.*Hα-helixtrans-63.1-41.8174.5-78.2173.6175.3-176.4-1111.6R577 E578 N579 R584 R585R577-R581 WeakPolarHBondContact O-CB 3.23Å; R577-R581 VanDerWaalsContact O-CG 3.28Å; R577-R581 WeakPolarHBondContact O-CG 3.45Å; R577-R581 PolarHBondContact O-N 3.49Å; E578-R581 WeakPolarHBondContact O-CB 3.46Å; E578-R581 PolarHBondContact O-N 2.99Å; N579-R581 VanDerWaalsContact C-N 3.31Å; N579-R581 PolarHBondContact O-N 3.25Å; R581-R584 PolarHBondContact O-N 2.86Å; R581-R585 WeakPolarHBondContact O-CG 3.16Å; R581-R585 PolarHBondContact O-N 3.41Å
582L84.9Confident82.9Confident87 Ų87129.5 Ų129.546%0.45558%0.576SS.*Hα-helixtrans-65.3-43.2175.7-72.6171.3000111.9E578 N579 R585 R586E578-L582 WeakPolarHBondContact O-CG 3.44Å; E578-L582 PolarHBondContact O-N 2.97Å; N579-L582 PolarHBondContact O-N 3.44Å; L582-R585 WeakPolarHBondContact O-CB 3.13Å; L582-R585 PolarHBondContact O-N 3.41Å; L582-R586 WeakPolarHBondContact O-CG 3.44Å; L582-R586 PolarHBondContact O-N 3.13Å
583Q84.8Confident82Confident132 Ų132133.7 Ų133.762%0.61759%0.589SS**Hα-helixtrans-64.1-41.4175.5-73.4-153.8-2.800112.3N579 I580 R585 R586 L587N579-Q583 PolarHBondContact O-N 3.15Å; I580-Q583 PolarHBondContact O-N 3.04Å; Q583-R585 VanDerWaalsContact C-N 3.29Å; Q583-R585 PolarHBondContact O-N 3.29Å; Q583-R586 PolarHBondContact O-N 3.24Å; Q583-L587 WeakPolarHBondContact O-CG 3.36Å; Q583-L587 PolarHBondContact O-N 2.88Å
584R83.7Confident80.8Confident178 Ų178131.1 Ų131.167%0.67259%0.589SS**Hα-helixtrans-59.2-38.5172.2-80.3-174.6-177.3-178.81.9112.2I580 R581 K588I580-R584 WeakPolarHBondContact O-CB 3.3Å; I580-R584 WeakPolarHBondContact O-CG 3.37Å; I580-R584 PolarHBondContact O-N 2.92Å; R581-R584 PolarHBondContact O-N 2.86Å; R584-K588 WeakPolarHBondContact O-CG 3.45Å; R584-K588 PolarHBondContact O-N 3.01Å
585R83.2Confident79.7Confident168 Ų168129.9 Ų129.963%0.63459%0.589SS**Hα-helixtrans-66.6-43.1174.5-73.7178.5-179.8179.2-0.1111.8R581 L582 Q583 K588 H589R581-R585 WeakPolarHBondContact O-CG 3.16Å; R581-R585 PolarHBondContact O-N 3.41Å; L582-R585 WeakPolarHBondContact O-CB 3.13Å; L582-R585 PolarHBondContact O-N 3.41Å; Q583-R585 VanDerWaalsContact C-N 3.29Å; Q583-R585 PolarHBondContact O-N 3.29Å; R585-K588 PolarHBondContact O-N 3.06Å; R585-H589 PolarHBondContact O-CD2 2.87Å; R585-H589 PolarHBondContact O-N 2.93Å
586R82.9Confident78.5Confident192 Ų192131.1 Ų131.173%0.72560%0.603SS**Hα-helixtrans-62.1-43.9175.9-72.5-178.9178.9-175.80.6112.2L582 Q583 H589 S590L582-R586 WeakPolarHBondContact O-CG 3.44Å; L582-R586 PolarHBondContact O-N 3.13Å; Q583-R586 PolarHBondContact O-N 3.24Å; R586-H589 PolarHBondContact O-N 2.88Å; R586-S590 WeakPolarHBondContact O-CB 3.42Å; R586-S590 PolarHBondContact O-N 2.9Å
587L80.5Confident76.8Confident118 Ų118133.1 Ų133.162%0.61865%0.645SS**Hα-helixtrans-63.2-41.1176-73.3168.9000112.1Q583 S590 R591Q583-L587 WeakPolarHBondContact O-CG 3.36Å; Q583-L587 PolarHBondContact O-N 2.88Å; L587-S590 PolarHBondContact O-N 2.99Å; L587-R591 VanDerWaalsContact O-CB 3.32Å; L587-R591 WeakPolarHBondContact O-CB 3.44Å; L587-R591 PolarHBondContact O-N 2.54Å
588K80.6Confident76.3Confident153 Ų153131.6 Ų131.667%0.66565%0.646SS**Hα-helixtrans-62.9-41.5173.3-77.8-175.1177.5-171.30112.2R584 R585 R591 N592R584-K588 WeakPolarHBondContact O-CG 3.45Å; R584-K588 PolarHBondContact O-N 3.01Å; R585-K588 PolarHBondContact O-N 3.06Å; K588-R591 PolarHBondContact O-N 2.56Å; K588-N592 WeakPolarHBondContact O-CB 3.42Å; K588-N592 PolarHBondContact O-N 3.45Å
589H78.2Confident75.8Confident135 Ų135132.8 Ų132.863%0.62565%0.654SS**Hα-helixtrans-66.9-40.4175.7-84.5-55.8000113.1R585 R586 N592 K593R585-H589 PolarHBondContact O-CD2 2.87Å; R585-H589 PolarHBondContact O-N 2.93Å; R586-H589 PolarHBondContact O-N 2.88Å; H589-N592 PolarHBondContact O-N 3.28Å; H589-K593 PolarHBondContact O-N 3.1Å
590S75.6Confident75.2Confident78 Ų78135.4 Ų135.455%0.54566%0.664SS.*Hα-helixtrans-62.6-44174.9174.70000111.4R586 L587 N592 K593 S594R586-S590 WeakPolarHBondContact O-CB 3.42Å; R586-S590 PolarHBondContact O-N 2.9Å; L587-S590 PolarHBondContact O-N 2.99Å; S590-N592 VanDerWaalsContact C-N 3.33Å; S590-N592 PolarHBondContact O-N 3.29Å; S590-K593 PolarHBondContact O-N 3.28Å; S590-S594 PolarHBondContact O-N 3.09Å
591R72.8Confident74.5Confident182 Ų182138.2 Ų138.269%0.68768%0.677SS**Hα-helixtrans-69-27.3177.6-164.9173.7167.4-179-4.5113.6L587 K588 S594L587-R591 VanDerWaalsContact O-CB 3.32Å; L587-R591 WeakPolarHBondContact O-CB 3.44Å; L587-R591 PolarHBondContact O-N 2.54Å; K588-R591 PolarHBondContact O-N 2.56Å; R591-S594 PolarHBondContact O-OG 3.11Å
592N70.6Confident73.9Confident104 Ų104137.9 Ų137.956%0.55669%0.686SS**Hα-helixtrans-77.8-34.4171.3-77.40.9000112K588 H589 S590 K595K588-N592 WeakPolarHBondContact O-CB 3.42Å; K588-N592 PolarHBondContact O-N 3.45Å; H589-N592 PolarHBondContact O-N 3.28Å; S590-N592 VanDerWaalsContact C-N 3.33Å; S590-N592 PolarHBondContact O-N 3.29Å; N592-K595 PolarHBondContact O-N 3.48Å
593K66.8Low73.2Confident173 Ų173141.3 Ų141.375%0.75270%0.701SS**Hα-helixtrans-65.9-35.7172.4-85.9-171.8173.7-173.60112.5H589 S590 K595 V596H589-K593 PolarHBondContact O-N 3.1Å; S590-K593 PolarHBondContact O-N 3.28Å; K593-K595 PolarHBondContact O-N 3.02Å; K593-V596 PolarHBondContact O-N 3.18Å
594S63.5Low72.4Confident86 Ų86142 Ų14260%0.60171%0.707SS**THydrogen-bonded Turntrans-73.5-1176.7860000114.5S590 R591S590-S594 PolarHBondContact O-N 3.09Å; R591-S594 PolarHBondContact O-OG 3.11Å
595K61.7Low71.5Confident160 Ų160139.2 Ų139.270%0.69671%0.71SS**THydrogen-bonded Turntrans-104.6-1.4174.9-80.1-170.3172.1-167.60113.2N592 K593N592-K595 PolarHBondContact O-N 3.48Å; K593-K595 PolarHBondContact O-N 3.02Å
596V59.7Low70.5Confident133 Ų133136.8 Ų136.881%0.80672%0.716SS**  trans-117.3-1.9-174.9-1780000112.4K593K593-V596 PolarHBondContact O-N 3.18Å
597G53.6Low69.4Low128 Ų128131.8 Ų131.8100%1.3272%0.716SS**  trans-104.10158.800000108.5

Retrieved 597 of 597 residues in 957.6 ms (Link to these results)

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