A0A3Q0KQ76_SCHMA Loading...

Phosphatidylinositol-4-phosphate 5-kinase related

AlphaFold DB , UniProt , Accession A0A3Q0KQ76, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 531 aa.

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

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M30Very low34.8Very low237 Ų237128.8 Ų128.8100%1.16774%0.74SS**  0127.60-60.4179.5-173.800108.9
2P38.5Very low35.7Very low121 Ų121135.9 Ų135.979%0.78676%0.755SS**  trans-96.4115.3-178.133.4-29000112.6G4P2-G4 PolarHBondContact O-N 2.58Å
3T38.1Very low37.2Very low111 Ų111134.3 Ų134.368%0.68174%0.743SS**  trans-85.693.8168.348.40000110.4K24T3-K24 WeakPolarHBondContact O-CD 3.33Å; T3-K24 WeakPolarHBondContact O-CE 3.31Å; T3-K24 PolarHBondContact O-NZ 3.27Å
4G39.5Very low39.2Very low37 Ų37133.1 Ų133.138%0.38173%0.726SS.*  trans-74.7139.6166.900000111.2P2 R6P2-G4 PolarHBondContact O-N 2.58Å; G4-R6 PolarHBondContact O-N 3.49Å; G4-R6 VanDerWaalsContact O-N 3.17Å
5S39Very low41.5Very low99 Ų99127.8 Ų127.869%0.69270%0.696SS**  trans-8192.1-179.947.30000111.5
6R38.2Very low43.7Very low135 Ų135126.6 Ų126.651%0.50969%0.689SS.*  trans-74.8128.6157.2-81.2-174.2174.3146.5-0.1108.9G4 G8 I13G4-R6 PolarHBondContact O-N 3.49Å; G4-R6 VanDerWaalsContact O-N 3.17Å; R6-G8 PolarHBondContact O-N 2.93Å; R6-I13 PolarHBondContact NH1-O 3.41Å; R6-I13 PolarHBondContact NH2-O 3.42Å
7V32.3Very low45.8Very low158 Ų158121.1 Ų121.196%0.95867%0.669SS**SBendtrans-83.193.2160.4-179.30000106.4
8G31.7Very low48Very low57 Ų57122.6 Ų122.659%0.58867%0.672SS**SBendtrans160.3152.1-172.700000111.3R6R6-G8 PolarHBondContact O-N 2.93Å
9Q32.1Very low49.9Very low181 Ų181117.5 Ų117.585%0.84665%0.651SS**  trans-55.6152.9-169.1-71.3165.5-43.900114.7C11Q9-C11 VanDerWaalsContact C-N 3.28Å; Q9-C11 PolarHBondContact O-N 3.46Å
10M30.6Very low51.8Low203 Ų203116.4 Ų116.4100%165%0.647SS**  trans-7173.3178.2-80.2-160.8174.200113.5
11C32.8Very low53.7Low78 Ų78113.5 Ų113.553%0.52763%0.627SS.*  trans-98.8130.9154.5-650000108.6Q9 I13Q9-C11 VanDerWaalsContact C-N 3.28Å; Q9-C11 PolarHBondContact O-N 3.46Å; C11-I13 HydrophobicContact CB-CD1 3.86Å; C11-I13 HydrophobicContact CB-CG1 3.77Å; C11-I13 PolarHBondContact O-N 2.83Å
12K45.4Very low56.5Low214 Ų214108 Ų10893%0.9360%0.602SS**  trans-73.145.3176.6-74.2-175.2177.9174.60112.6K14K12-K14 PolarHBondContact O-N 3.19Å
13I56.2Low58.9Low115 Ų115105.2 Ų105.259%0.5958%0.576SS**  trans-69.799.6176.1-56.3170.3000107.7R6 C11R6-I13 PolarHBondContact NH1-O 3.41Å; R6-I13 PolarHBondContact NH2-O 3.42Å; C11-I13 HydrophobicContact CB-CD1 3.86Å; C11-I13 HydrophobicContact CB-CG1 3.77Å; C11-I13 PolarHBondContact O-N 2.83Å
14K63.9Low61.1Low117 Ų117107 Ų10751%0.50957%0.574SS.*  trans-52.2146.3169.2-67.9177.5175.3-168.40109.7K12 N16 N36K12-K14 PolarHBondContact O-N 3.19Å; K14-N16 PolarHBondContact O-N 3.38Å; K14-N36 HydrophobicContact CD-CB 4.05Å; K14-N36 WeakPolarHBondContact CD-O 3.4Å; K14-N36 WeakPolarHBondContact CD-OD1 3.08Å; K14-N36 PolarHBondContact NZ-OD1 3.07Å
15L73.8Confident63.3Low54 Ų54109.1 Ų109.128%0.28358%0.577SS.*  trans-67.8124.5172.9-62.7167.4000108.7Y21 W34 N36 G37L15-Y21 HydrophobicContact CD1-CD2 4.43Å; L15-W34 HydrophobicContact CB-CB 3.65Å; L15-W34 HydrophobicContact CB-CD2 3.79Å; L15-W34 HydrophobicContact CB-CE3 3.92Å; L15-W34 HydrophobicContact CB-CG 3.67Å; L15-W34 HydrophobicContact CD1-CD2 3.71Å; L15-W34 HydrophobicContact CD1-CE3 3.64Å; L15-W34 HydrophobicContact CD1-CG 4.37Å; L15-W34 HydrophobicContact CD1-CH2 4.01Å; L15-W34 HydrophobicContact CD1-CZ2 4.07Å; L15-W34 HydrophobicContact CD1-CZ3 3.79Å; L15-W34 HydrophobicContact CG-CD2 4.37Å; L15-W34 HydrophobicContact CG-CE3 4.42Å; L15-W34 WeakPolarHBondContact O-CB 3.32Å; L15-N36 PolarHBondContact O-N 3.35Å; L15-G37 PolarHBondContact O-N 3.13Å
16N77.8Confident65.4Low109 Ų109106.4 Ų106.458%0.58357%0.565SS**  trans-136.4141.1177.7-76.1-15.4000108K14 W34 N36K14-N16 PolarHBondContact O-N 3.38Å; N16-W34 CarbonylContact C-O 3.38Å; N16-W34 WeakPolarHBondContact CA-O 3.34Å; N16-N36 PolarHBondContact OD1-N 3.35Å
17G79.4Confident67.8Low33 Ų33105.9 Ų105.934%0.3456%0.564SS.*EExtended strand (participates in β ladder)trans74.3-167.6-176.800000113.5W34G17-W34 PolarHBondContact N-O 3.44Å; G17-W34 PolarHBondContact O-N 2.85Å
18M84.3Confident70.7Confident147 Ų147102.7 Ų102.772%0.72454%0.535SS*.EExtended strand (participates in β ladder)trans-66.4134.4-178.6-72-66.1-168.900112.6G32 E33M18-G32 CarbonylContact C-O 3.35Å; M18-G32 WeakPolarHBondContact CA-O 3.08Å; M18-G32 VanDerWaalsContact SD-C 3.55Å; M18-E33 HydrophobicContact SD-CB 4.28Å
19G85.1Confident73.6Confident27 Ų27103.4 Ų103.428%0.27852%0.522SS..EExtended strand (participates in β ladder)trans-165.9146.5177.500000114.9G32 W34G19-G32 PolarHBondContact N-O 3.23Å; G19-G32 PolarHBondContact O-N 3.44Å; G19-W34 PolarHBondContact O-NE1 3.2Å
20T88.3Confident76.4Confident94 Ų9494.8 Ų94.858%0.57748%0.482SS*.EExtended strand (participates in β ladder)trans-90.8136.6170.1-65.30000110.6K29 Y30 E31T20-K29 HydrophobicContact CG2-CG 4.31Å; T20-Y30 CarbonylContact C-O 3.56Å; T20-Y30 VanDerWaalsContact CA-O 3.31Å; T20-Y30 WeakPolarHBondContact CA-O 3.37Å; T20-E31 HydrophobicContact CG2-CG 4.22Å
21Y89.8Confident79.3Confident56 Ų5687.5 Ų87.522%0.2245%0.445CS..EExtended strand (participates in β ladder)trans-132.7114.9174.1-176.4-97.1000110.8L15 Y23 K29 Y30 W34L15-Y21 HydrophobicContact CD1-CD2 4.43Å; Y21-Y23 AromaticContact CD1-CD2 3.56Å; Y21-Y23 HydrophobicContact CD1-CD2 3.56Å; Y21-Y23 AromaticContact CD1-CE2 3.57Å; Y21-Y23 HydrophobicContact CD1-CE2 3.57Å; Y21-Y23 HydrophobicContact CD1-CG 4.07Å; Y21-Y23 AromaticContact CE1-CD1 3.89Å; Y21-Y23 HydrophobicContact CE1-CD1 3.89Å; Y21-Y23 AromaticContact CE1-CD2 3.73Å; Y21-Y23 HydrophobicContact CE1-CD2 3.73Å; Y21-Y23 HydrophobicContact CE1-CE1 4.06Å; Y21-Y23 AromaticContact CE1-CE2 3.92Å; Y21-Y23 HydrophobicContact CE1-CE2 3.92Å; Y21-Y23 AromaticContact CE1-CG 3.73Å; Y21-Y23 HydrophobicContact CE1-CG 3.73Å; Y21-K29 WeakPolarHBondContact O-CA 3.32Å; Y21-Y30 PolarHBondContact N-O 2.96Å; Y21-Y30 PolarHBondContact O-N 3.4Å; Y21-W34 VanDerWaalsContact CB-CZ2 3.49Å; Y21-W34 HydrophobicContact CD1-CH2 4.4Å; Y21-W34 HydrophobicContact CG-CH2 4.18Å; Y21-W34 HydrophobicContact CG-CZ2 4.14Å
22L90.4Very high81.9Confident122 Ų12284.2 Ų84.264%0.63943%0.425SS*.EExtended strand (participates in β ladder)trans-87.9123.7169.2-176.465.4000108.8K29L22-K29 HydrophobicContact CD1-CB 4.31Å
23Y89.1Confident83.9Confident62 Ų6277.4 Ų77.424%0.24340%0.396CS..  trans-72.9143.3178.6-74.5-112.2000110.3Y21 N25 G26 Y28 F55Y21-Y23 AromaticContact CD1-CD2 3.56Å; Y21-Y23 HydrophobicContact CD1-CD2 3.56Å; Y21-Y23 AromaticContact CD1-CE2 3.57Å; Y21-Y23 HydrophobicContact CD1-CE2 3.57Å; Y21-Y23 HydrophobicContact CD1-CG 4.07Å; Y21-Y23 AromaticContact CE1-CD1 3.89Å; Y21-Y23 HydrophobicContact CE1-CD1 3.89Å; Y21-Y23 AromaticContact CE1-CD2 3.73Å; Y21-Y23 HydrophobicContact CE1-CD2 3.73Å; Y21-Y23 HydrophobicContact CE1-CE1 4.06Å; Y21-Y23 AromaticContact CE1-CE2 3.92Å; Y21-Y23 HydrophobicContact CE1-CE2 3.92Å; Y21-Y23 AromaticContact CE1-CG 3.73Å; Y21-Y23 HydrophobicContact CE1-CG 3.73Å; Y23-N25 WeakPolarHBondContact CB-OD1 3.07Å; Y23-N25 PolarHBondContact O-N 3.48Å; Y23-G26 PolarHBondContact O-N 3.39Å; Y23-Y28 WeakPolarHBondContact CB-O 3.24Å; Y23-Y28 WeakPolarHBondContact CD2-O 3.4Å; Y23-Y28 HydrophobicContact CG-CD2 4.47Å; Y23-Y28 PolarHBondContact N-O 3.39Å; Y23-F55 AromaticContact CE2-CE2 3.77Å; Y23-F55 HydrophobicContact CE2-CE2 3.77Å; Y23-F55 AromaticContact CZ-CE2 3.96Å
24K83.9Confident85.4Confident148 Ų14872.6 Ų72.664%0.64337%0.371SS*.THydrogen-bonded Turntrans-51.8-23.1-177.2-95.2-177.2160.1176.20115.8T3T3-K24 WeakPolarHBondContact O-CD 3.33Å; T3-K24 WeakPolarHBondContact O-CE 3.31Å; T3-K24 PolarHBondContact O-NZ 3.27Å
25N85Confident86.3Confident82 Ų8271.3 Ų71.344%0.43937%0.368SS..THydrogen-bonded Turntrans-81.9-11.9178.666-3.6000113.5Y23 Y27 Y28Y23-N25 WeakPolarHBondContact CB-OD1 3.07Å; Y23-N25 PolarHBondContact O-N 3.48Å; N25-Y27 HydrophobicContact CB-CD2 4Å; N25-Y27 WeakPolarHBondContact O-CD2 3.32Å; N25-Y27 PolarHBondContact O-N 3.32Å; N25-Y27 PolarHBondContact OD1-N 3.17Å; N25-Y28 WeakPolarHBondContact ND2-CE2 3.48Å
26G84.2Confident86.8Confident42 Ų4273 Ų7343%0.43338%0.378SS..SBendtrans68.86.9-174.200000114.7Y23Y23-G26 PolarHBondContact O-N 3.39Å
27Y88.2Confident87.1Confident124 Ų12469.4 Ų69.449%0.48637%0.366SS..SBendtrans-90.6-23.1178.3-76.8-95000113.3N25 M57 K58N25-Y27 HydrophobicContact CB-CD2 4Å; N25-Y27 WeakPolarHBondContact O-CD2 3.32Å; N25-Y27 PolarHBondContact O-N 3.32Å; N25-Y27 PolarHBondContact OD1-N 3.17Å; Y27-M57 CarbonylContact O-C 3.59Å; Y27-M57 WeakPolarHBondContact O-CA 3.21Å; Y27-K58 HydrophobicContact CD1-CB 3.98Å; Y27-K58 HydrophobicContact CD1-CD 3.92Å; Y27-K58 HydrophobicContact CD1-CG 4.45Å; Y27-K58 HydrophobicContact CE1-CD 3.92Å; Y27-K58 HydrophobicContact CG-CB 4.46Å; Y27-K58 HydrophobicContact CG-CD 4.36Å; Y27-K58 PolarHBondContact O-N 3.33Å
28Y92.1Very high87.4Confident91 Ų9172.2 Ų72.236%0.35737%0.369SS..EExtended strand (participates in β ladder)trans-130138.8-173.3-51.9-57.1000111.9Y23 N25 F55 S56 M57Y23-Y28 WeakPolarHBondContact CB-O 3.24Å; Y23-Y28 WeakPolarHBondContact CD2-O 3.4Å; Y23-Y28 HydrophobicContact CG-CD2 4.47Å; Y23-Y28 PolarHBondContact N-O 3.39Å; N25-Y28 WeakPolarHBondContact ND2-CE2 3.48Å; Y28-F55 AromaticContact CD1-CE1 3.71Å; Y28-F55 HydrophobicContact CD1-CE1 3.71Å; Y28-F55 AromaticContact CD1-CZ 3.66Å; Y28-F55 HydrophobicContact CD1-CZ 3.66Å; Y28-F55 HydrophobicContact CD2-CZ 4.38Å; Y28-F55 HydrophobicContact CE1-CE1 4.29Å; Y28-F55 HydrophobicContact CE1-CZ 4.41Å; Y28-F55 HydrophobicContact CG-CE1 4.19Å; Y28-F55 HydrophobicContact CG-CE2 4.48Å; Y28-F55 AromaticContact CG-CZ 3.65Å; Y28-F55 HydrophobicContact CG-CZ 3.65Å; Y28-S56 WeakPolarHBondContact CA-O 3.48Å; Y28-M57 HydrophobicContact CD1-CB 4.48Å; Y28-M57 HydrophobicContact CD1-CG 4.03Å; Y28-M57 HydrophobicContact CE1-CG 4.1Å
29K92.9Very high87.5Confident72 Ų7266.3 Ų66.331%0.31334%0.339SS..EExtended strand (participates in β ladder)trans-130.3127.8171.9-176.2-164.9179.6-155.90108.5T20 Y21 L22 E31 F55 S56T20-K29 HydrophobicContact CG2-CG 4.31Å; Y21-K29 WeakPolarHBondContact O-CA 3.32Å; L22-K29 HydrophobicContact CD1-CB 4.31Å; K29-E31 HydrophobicContact CD-CG 4.13Å; K29-E31 WeakPolarHBondContact CE-OE1 3.43Å; K29-E31 WeakPolarHBondContact CE-OE2 3.38Å; K29-E31 HydrophobicContact CG-CG 4.21Å; K29-E31 IonicContact NZ-OE1 3.5Å; K29-E31 PolarHBondContact NZ-OE1 3.47Å; K29-E31 IonicContact NZ-OE2 2.61Å; K29-E31 PolarHBondContact NZ-OE2 2.89Å; K29-F55 CarbonylContact O-C 3.55Å; K29-F55 WeakPolarHBondContact O-CA 3.47Å; K29-S56 PolarHBondContact N-O 3.45Å; K29-S56 PolarHBondContact O-N 2.9Å
30Y91.4Very high87.3Confident0 Ų065.7 Ų65.70%033%0.331CS..EExtended strand (participates in β ladder)trans-106.6141.1168.4178.8-95.4000110.5T20 Y21 E33 W34 K39 C40 R54 F55 F67T20-Y30 CarbonylContact C-O 3.56Å; T20-Y30 VanDerWaalsContact CA-O 3.31Å; T20-Y30 WeakPolarHBondContact CA-O 3.37Å; Y21-Y30 PolarHBondContact N-O 2.96Å; Y21-Y30 PolarHBondContact O-N 3.4Å; Y30-E33 PolarHBondContact OH-N 3.26Å; Y30-E33 PolarHBondContact OH-O 2.98Å; Y30-W34 AromaticContact CD1-CE2 3.53Å; Y30-W34 HydrophobicContact CD1-CH2 4.29Å; Y30-W34 AromaticContact CD1-CZ2 3.31Å; Y30-W34 HydrophobicContact CD1-CZ2 3.31Å; Y30-W34 AromaticContact CD1-NE1 3.54Å; Y30-W34 HydrophobicContact CE1-CD2 4.38Å; Y30-W34 AromaticContact CE1-CE2 3.62Å; Y30-W34 AromaticContact CE1-CZ2 3.85Å; Y30-W34 HydrophobicContact CE1-CZ2 3.85Å; Y30-W34 AromaticContact CE1-NE1 3.44Å; Y30-W34 HydrophobicContact CG-CZ2 4.1Å; Y30-K39 HydrophobicContact CD1-CD 4.26Å; Y30-K39 HydrophobicContact CD1-CG 3.96Å; Y30-K39 HydrophobicContact CD2-CB 4.48Å; Y30-K39 HydrophobicContact CD2-CD 3.36Å; Y30-K39 HydrophobicContact CD2-CG 3.85Å; Y30-K39 HydrophobicContact CE1-CB 4.2Å; Y30-K39 HydrophobicContact CE1-CD 4.43Å; Y30-K39 HydrophobicContact CE1-CG 3.82Å; Y30-K39 HydrophobicContact CE2-CB 3.86Å; Y30-K39 HydrophobicContact CE2-CD 3.59Å; Y30-K39 HydrophobicContact CE2-CG 3.72Å; Y30-K39 HydrophobicContact CG-CD 3.7Å; Y30-K39 HydrophobicContact CG-CG 3.93Å; Y30-C40 PolarHBondContact OH-O 3.07Å; Y30-C40 VanDerWaalsContact OH-O 3.06Å; Y30-R54 CarbonylContact C-O 3.53Å; Y30-R54 WeakPolarHBondContact CA-O 3.45Å; Y30-F55 HydrophobicContact CD2-CB 4.46Å; Y30-F55 HydrophobicContact CD2-CD2 4.34Å; Y30-F67 HydrophobicContact CD2-CE2 4.38Å; Y30-F67 HydrophobicContact CD2-CZ 4.19Å; Y30-F67 HydrophobicContact CE2-CD1 4.49Å; Y30-F67 AromaticContact CE2-CD2 3.87Å; Y30-F67 HydrophobicContact CE2-CD2 3.87Å; Y30-F67 HydrophobicContact CE2-CE1 4.26Å; Y30-F67 AromaticContact CE2-CE2 3.63Å; Y30-F67 HydrophobicContact CE2-CE2 3.63Å; Y30-F67 HydrophobicContact CE2-CG 4.31Å; Y30-F67 AromaticContact CE2-CZ 3.83Å; Y30-F67 HydrophobicContact CE2-CZ 3.83Å
31E90.8Very high86.7Confident51 Ų5162.1 Ų62.124%0.23831%0.313CS..EExtended strand (participates in β ladder)trans-137.1114.3175.5-51.2176.6-108.500107.2T20 K29 R54T20-E31 HydrophobicContact CG2-CG 4.22Å; K29-E31 HydrophobicContact CD-CG 4.13Å; K29-E31 WeakPolarHBondContact CE-OE1 3.43Å; K29-E31 WeakPolarHBondContact CE-OE2 3.38Å; K29-E31 HydrophobicContact CG-CG 4.21Å; K29-E31 IonicContact NZ-OE1 3.5Å; K29-E31 PolarHBondContact NZ-OE1 3.47Å; K29-E31 IonicContact NZ-OE2 2.61Å; K29-E31 PolarHBondContact NZ-OE2 2.89Å; E31-R54 HydrophobicContact CB-CB 4.31Å; E31-R54 PolarHBondContact N-O 3.1Å; E31-R54 PolarHBondContact O-N 3.04Å; E31-R54 IonicContact OE1-NH1 2.75Å; E31-R54 PolarHBondContact OE1-NH1 2.93Å
32G88.8Confident85.7Confident9 Ų966.6 Ų66.69%0.09334%0.335CS..EExtended strand (participates in β ladder)trans160.9-163.5-176.900000113.2M18 G19M18-G32 CarbonylContact C-O 3.35Å; M18-G32 WeakPolarHBondContact CA-O 3.08Å; M18-G32 VanDerWaalsContact SD-C 3.55Å; G19-G32 PolarHBondContact N-O 3.23Å; G19-G32 PolarHBondContact O-N 3.44Å
33E87Confident84.6Confident70 Ų7063.1 Ų63.133%0.32732%0.316SS..EExtended strand (participates in β ladder)trans-77.9150.6-177.5-156.1-163.4-169.700112M18 Y30 C40M18-E33 HydrophobicContact SD-CB 4.28Å; Y30-E33 PolarHBondContact OH-N 3.26Å; Y30-E33 PolarHBondContact OH-O 2.98Å; E33-C40 VanDerWaalsContact C-SG 3.56Å; E33-C40 VanDerWaalsContact CG-SG 3.57Å; E33-C40 PolarHBondContact O-N 3.04Å; E33-C40 PolarHBondContact OE2-SG 2.93Å
34W86.2Confident83Confident15 Ų1564.7 Ų64.76%0.05733%0.327CS..EExtended strand (participates in β ladder)trans-129.6141.4172.1-61.779.8000110.7L15 N16 G17 G19 Y21 Y30 K38 K39L15-W34 HydrophobicContact CB-CB 3.65Å; L15-W34 HydrophobicContact CB-CD2 3.79Å; L15-W34 HydrophobicContact CB-CE3 3.92Å; L15-W34 HydrophobicContact CB-CG 3.67Å; L15-W34 HydrophobicContact CD1-CD2 3.71Å; L15-W34 HydrophobicContact CD1-CE3 3.64Å; L15-W34 HydrophobicContact CD1-CG 4.37Å; L15-W34 HydrophobicContact CD1-CH2 4.01Å; L15-W34 HydrophobicContact CD1-CZ2 4.07Å; L15-W34 HydrophobicContact CD1-CZ3 3.79Å; L15-W34 HydrophobicContact CG-CD2 4.37Å; L15-W34 HydrophobicContact CG-CE3 4.42Å; L15-W34 WeakPolarHBondContact O-CB 3.32Å; N16-W34 CarbonylContact C-O 3.38Å; N16-W34 WeakPolarHBondContact CA-O 3.34Å; G17-W34 PolarHBondContact N-O 3.44Å; G17-W34 PolarHBondContact O-N 2.85Å; G19-W34 PolarHBondContact O-NE1 3.2Å; Y21-W34 VanDerWaalsContact CB-CZ2 3.49Å; Y21-W34 HydrophobicContact CD1-CH2 4.4Å; Y21-W34 HydrophobicContact CG-CH2 4.18Å; Y21-W34 HydrophobicContact CG-CZ2 4.14Å; Y30-W34 AromaticContact CD1-CE2 3.53Å; Y30-W34 HydrophobicContact CD1-CH2 4.29Å; Y30-W34 AromaticContact CD1-CZ2 3.31Å; Y30-W34 HydrophobicContact CD1-CZ2 3.31Å; Y30-W34 AromaticContact CD1-NE1 3.54Å; Y30-W34 HydrophobicContact CE1-CD2 4.38Å; Y30-W34 AromaticContact CE1-CE2 3.62Å; Y30-W34 AromaticContact CE1-CZ2 3.85Å; Y30-W34 HydrophobicContact CE1-CZ2 3.85Å; Y30-W34 AromaticContact CE1-NE1 3.44Å; Y30-W34 HydrophobicContact CG-CZ2 4.1Å; W34-K38 CarbonylContact C-O 3.58Å; W34-K38 VanDerWaalsContact CA-O 3.23Å; W34-K38 WeakPolarHBondContact CA-O 3.45Å; W34-K38 VanDerWaalsContact CE3-C 3.46Å; W34-K39 HydrophobicContact CE3-CG 4.23Å; W34-K39 HydrophobicContact CH2-CD 4.48Å; W34-K39 HydrophobicContact CH2-CG 3.68Å; W34-K39 HydrophobicContact CZ2-CG 4.03Å; W34-K39 HydrophobicContact CZ3-CG 3.79Å
35I83.7Confident81.5Confident89 Ų8961.5 Ų61.546%0.45633%0.329SS..EExtended strand (participates in β ladder)trans-129.4127.9166.7-75166.2000107.8G37 K38 C40I35-G37 PolarHBondContact O-N 3.35Å; I35-K38 PolarHBondContact N-O 3.07Å; I35-K38 PolarHBondContact O-N 3.09Å; I35-C40 HydrophobicContact CD1-CB 4.28Å; I35-C40 VanDerWaalsContact CG1-SG 3.53Å; I35-C40 PolarHBondContact N-SG 3.45Å; I35-C40 VanDerWaalsContact N-SG 3.41Å
36N84.7Confident79.7Confident90 Ų9062.7 Ų62.748%0.48134%0.335SS..THydrogen-bonded Turntrans54.326176.5-86.5-75.1000115.3K14 L15 N16K14-N36 HydrophobicContact CD-CB 4.05Å; K14-N36 WeakPolarHBondContact CD-O 3.4Å; K14-N36 WeakPolarHBondContact CD-OD1 3.08Å; K14-N36 PolarHBondContact NZ-OD1 3.07Å; L15-N36 PolarHBondContact O-N 3.35Å; N16-N36 PolarHBondContact OD1-N 3.35Å
37G84.1Confident78Confident34 Ų3466.5 Ų66.535%0.35135%0.352SS..THydrogen-bonded Turntrans88.17.4-177.900000114.9L15 I35L15-G37 PolarHBondContact O-N 3.13Å; I35-G37 PolarHBondContact O-N 3.35Å
38K85.1Confident75.8Confident91 Ų9168 Ų6840%0.39637%0.368SS..EExtended strand (participates in β ladder)trans-114.5149.2175.9-63.5175.5169.1-167.70110W34 I35 D69W34-K38 CarbonylContact C-O 3.58Å; W34-K38 VanDerWaalsContact CA-O 3.23Å; W34-K38 WeakPolarHBondContact CA-O 3.45Å; W34-K38 VanDerWaalsContact CE3-C 3.46Å; I35-K38 PolarHBondContact N-O 3.07Å; I35-K38 PolarHBondContact O-N 3.09Å; K38-D69 WeakPolarHBondContact CD-O 3.35Å; K38-D69 WeakPolarHBondContact CD-OD1 3.48Å; K38-D69 WeakPolarHBondContact CE-OD1 3.42Å; K38-D69 IonicContact NZ-OD1 3.67Å; K38-D69 PolarHBondContact NZ-OD1 3.02Å; K38-D69 IonicContact NZ-OD2 2.68Å; K38-D69 PolarHBondContact NZ-OD2 3.4Å
39K86.5Confident73.4Confident23 Ų2367.7 Ų67.710%0.137%0.372CS..EExtended strand (participates in β ladder)trans-68.3139.6176.7-61.1169.8-77.7145.50110Y30 W34 F67 G70Y30-K39 HydrophobicContact CD1-CD 4.26Å; Y30-K39 HydrophobicContact CD1-CG 3.96Å; Y30-K39 HydrophobicContact CD2-CB 4.48Å; Y30-K39 HydrophobicContact CD2-CD 3.36Å; Y30-K39 HydrophobicContact CD2-CG 3.85Å; Y30-K39 HydrophobicContact CE1-CB 4.2Å; Y30-K39 HydrophobicContact CE1-CD 4.43Å; Y30-K39 HydrophobicContact CE1-CG 3.82Å; Y30-K39 HydrophobicContact CE2-CB 3.86Å; Y30-K39 HydrophobicContact CE2-CD 3.59Å; Y30-K39 HydrophobicContact CE2-CG 3.72Å; Y30-K39 HydrophobicContact CG-CD 3.7Å; Y30-K39 HydrophobicContact CG-CG 3.93Å; W34-K39 HydrophobicContact CE3-CG 4.23Å; W34-K39 HydrophobicContact CH2-CD 4.48Å; W34-K39 HydrophobicContact CH2-CG 3.68Å; W34-K39 HydrophobicContact CZ2-CG 4.03Å; W34-K39 HydrophobicContact CZ3-CG 3.79Å; K39-F67 HydrophobicContact CB-CB 4.07Å; K39-F67 HydrophobicContact CB-CD1 3.88Å; K39-F67 HydrophobicContact CB-CG 4Å; K39-F67 HydrophobicContact CD-CD1 4.1Å; K39-F67 HydrophobicContact CD-CE1 3.99Å; K39-F67 VanDerWaalsContact NZ-CE1 3.29Å; K39-G70 WeakPolarHBondContact CE-O 3.32Å; K39-G70 PolarHBondContact NZ-O 3.44Å; K39-G70 WeakPolarHBondContact O-CA 3.38Å; K39-G70 PolarHBondContact O-N 3.47Å
40C81.2Confident70.9Confident15 Ų1572 Ų7210%0.10140%0.397CS..EExtended strand (participates in β ladder)trans-146.5179.6176.6610000112Y30 E33 I35 F67Y30-C40 PolarHBondContact OH-O 3.07Å; Y30-C40 VanDerWaalsContact OH-O 3.06Å; E33-C40 VanDerWaalsContact C-SG 3.56Å; E33-C40 VanDerWaalsContact CG-SG 3.57Å; E33-C40 PolarHBondContact O-N 3.04Å; E33-C40 PolarHBondContact OE2-SG 2.93Å; I35-C40 HydrophobicContact CD1-CB 4.28Å; I35-C40 VanDerWaalsContact CG1-SG 3.53Å; I35-C40 PolarHBondContact N-SG 3.45Å; I35-C40 VanDerWaalsContact N-SG 3.41Å; C40-F67 WeakPolarHBondContact CA-O 3.27Å
41G75Confident68.6Low19 Ų1973.3 Ų73.320%0.19641%0.41CS..BIsolated β-bridgetrans129.2156.9175.700000112.2S66 F67G41-S66 VanDerWaalsContact O-CA 3.24Å; G41-S66 WeakPolarHBondContact O-CA 3.33Å; G41-F67 PolarHBondContact N-O 3.11Å; G41-F67 PolarHBondContact O-N 3.09Å
42E70Confident67.7Low149 Ų14971.9 Ų71.970%0.69641%0.405SS*.  trans-120.9130.9-175.4-178.3174.6-158.200112.3L44 T52E42-L44 PolarHBondContact O-N 2.99Å; E42-L44 VanDerWaalsContact O-N 3.1Å; E42-T52 WeakPolarHBondContact O-CG2 3.45Å
43F65.8Low67.6Low50 Ų5071.5 Ų71.522%0.21940%0.4CS..  trans-78.995.1-171.7-176.8-101.3000113.4A45 T52 S66 S75F43-A45 HydrophobicContact CD1-CB 4.1Å; F43-A45 HydrophobicContact CE1-CB 3.67Å; F43-A45 PolarHBondContact O-N 2.91Å; F43-T52 WeakPolarHBondContact CA-OG1 3.47Å; F43-T52 HydrophobicContact CB-CG2 4.11Å; F43-T52 WeakPolarHBondContact CD2-OG1 3.4Å; F43-S66 PolarHBondContact N-OG 3.45Å; F43-S75 WeakPolarHBondContact CB-O 2.96Å
44L57.4Low67.8Low94 Ų9471.1 Ų71.149%0.49240%0.396SS..  trans-73.7104.2166.3-60.1179.9000109.9E42 L46E42-L44 PolarHBondContact O-N 2.99Å; E42-L44 VanDerWaalsContact O-N 3.1Å; L44-L46 PolarHBondContact O-N 3.29Å
45A50.9Low68.2Low82 Ų8271.4 Ų71.468%0.67840%0.398SS*.  trans-71.230-175.800000115.3F43F43-A45 HydrophobicContact CD1-CB 4.1Å; F43-A45 HydrophobicContact CE1-CB 3.67Å; F43-A45 PolarHBondContact O-N 2.91Å
46L48.8Very low68.7Low106 Ų10668.2 Ų68.256%0.55538%0.383SS*.  trans-85131.1179.1-71.7168.7000110.1L44 N48 I49L44-L46 PolarHBondContact O-N 3.29Å; L46-N48 PolarHBondContact O-N 3.09Å; L46-I49 HydrophobicContact CB-CB 4.26Å; L46-I49 HydrophobicContact CB-CD1 3.78Å; L46-I49 HydrophobicContact CB-CG1 4.02Å; L46-I49 HydrophobicContact CD1-CD1 3.56Å; L46-I49 HydrophobicContact CG-CD1 4.31Å; L46-I49 PolarHBondContact O-N 2.84Å
47P48.2Very low69.1Low122 Ų12265.9 Ų65.979%0.79237%0.37SS*.THydrogen-bonded Turntrans-65.8-9.1-159.123.7-35.3000116.4
48N41.6Very low69.5Low156 Ų15671.1 Ų71.183%0.83438%0.383SS*.THydrogen-bonded Turntrans-125.810.3179-67.3-49.8000113.6L46L46-N48 PolarHBondContact O-N 3.09Å
49I41.9Very low69.9Low85 Ų8570.4 Ų70.444%0.43638%0.383SS..  trans-102.4104.6-177.8-63.6-177.3000110.3L46 G51L46-I49 HydrophobicContact CB-CB 4.26Å; L46-I49 HydrophobicContact CB-CD1 3.78Å; L46-I49 HydrophobicContact CB-CG1 4.02Å; L46-I49 HydrophobicContact CD1-CD1 3.56Å; L46-I49 HydrophobicContact CG-CD1 4.31Å; L46-I49 PolarHBondContact O-N 2.84Å; I49-G51 PolarHBondContact O-N 3.19Å
50I38.9Very low70.3Confident163 Ų16371 Ų7184%0.83640%0.396SS*.  trans-77.870.9167-51.7177.3000107.9
51G44.7Very low71Confident26 Ų2670.5 Ų70.527%0.26839%0.393SS..  trans-116.739.6-171.900000113I49I49-G51 PolarHBondContact O-N 3.19Å
52T71.4Confident72Confident22 Ų2271.6 Ų71.614%0.13539%0.394CS..SBendtrans-161.4169.5176.7-12.90000112.8E42 F43 R54 G65E42-T52 WeakPolarHBondContact O-CG2 3.45Å; F43-T52 WeakPolarHBondContact CA-OG1 3.47Å; F43-T52 HydrophobicContact CB-CG2 4.11Å; F43-T52 WeakPolarHBondContact CD2-OG1 3.4Å; T52-R54 PolarHBondContact O-N 3.04Å; T52-G65 WeakPolarHBondContact CG2-O 3.4Å
53G86.6Confident73.2Confident0 Ų064.5 Ų64.50%036%0.361CS..EExtended strand (participates in β ladder)trans-60.2131178.700000112.5E64 G65 F67G53-E64 WeakPolarHBondContact O-CA 3.49Å; G53-G65 PolarHBondContact N-O 2.88Å; G53-G65 PolarHBondContact O-N 2.92Å; G53-F67 WeakPolarHBondContact O-CE2 3.3Å
54R92.1Very high74.6Confident62 Ų6264.7 Ų64.723%0.23436%0.362CS..EExtended strand (participates in β ladder)trans-115.3115.5179.1179.8173.2-166.7-74.2-16.2109.5Y30 E31 T52 S56 Y63 E64Y30-R54 CarbonylContact C-O 3.53Å; Y30-R54 WeakPolarHBondContact CA-O 3.45Å; E31-R54 HydrophobicContact CB-CB 4.31Å; E31-R54 PolarHBondContact N-O 3.1Å; E31-R54 PolarHBondContact O-N 3.04Å; E31-R54 IonicContact OE1-NH1 2.75Å; E31-R54 PolarHBondContact OE1-NH1 2.93Å; T52-R54 PolarHBondContact O-N 3.04Å; R54-S56 PolarHBondContact NH1-OG 3.44Å; R54-Y63 CarbonylContact C-O 3.58Å; R54-Y63 WeakPolarHBondContact CA-O 3.01Å; R54-E64 HydrophobicContact CB-CG 4.18Å; R54-E64 HydrophobicContact CG-CG 3.78Å; R54-E64 IonicContact CZ-OE1 3.8Å; R54-E64 IonicContact NE-OE1 3.22Å; R54-E64 PolarHBondContact NE-OE1 2.87Å; R54-E64 IonicContact NH2-OE1 2.68Å
55F92.8Very high76.2Confident22 Ų2260.2 Ų60.210%0.09634%0.339CS..EExtended strand (participates in β ladder)trans-115.3105.4-178.5-171.9-92.8000109.9Y23 Y28 K29 Y30 M57 Y63 F67Y23-F55 AromaticContact CE2-CE2 3.77Å; Y23-F55 HydrophobicContact CE2-CE2 3.77Å; Y23-F55 AromaticContact CZ-CE2 3.96Å; Y28-F55 AromaticContact CD1-CE1 3.71Å; Y28-F55 HydrophobicContact CD1-CE1 3.71Å; Y28-F55 AromaticContact CD1-CZ 3.66Å; Y28-F55 HydrophobicContact CD1-CZ 3.66Å; Y28-F55 HydrophobicContact CD2-CZ 4.38Å; Y28-F55 HydrophobicContact CE1-CE1 4.29Å; Y28-F55 HydrophobicContact CE1-CZ 4.41Å; Y28-F55 HydrophobicContact CG-CE1 4.19Å; Y28-F55 HydrophobicContact CG-CE2 4.48Å; Y28-F55 AromaticContact CG-CZ 3.65Å; Y28-F55 HydrophobicContact CG-CZ 3.65Å; K29-F55 CarbonylContact O-C 3.55Å; K29-F55 WeakPolarHBondContact O-CA 3.47Å; Y30-F55 HydrophobicContact CD2-CB 4.46Å; Y30-F55 HydrophobicContact CD2-CD2 4.34Å; F55-M57 HydrophobicContact CD1-CE 4Å; F55-M57 HydrophobicContact CD1-CG 4.39Å; F55-M57 HydrophobicContact CE1-CE 3.89Å; F55-M57 HydrophobicContact CE1-CG 4.19Å; F55-Y63 PolarHBondContact N-O 2.74Å; F55-Y63 PolarHBondContact O-N 2.79Å; F55-F67 HydrophobicContact CB-CZ 4.05Å
56S94.1Very high78.2Confident21 Ų2156.8 Ų56.815%0.14731%0.31CS..EExtended strand (participates in β ladder)trans-97.2142.5179.7-56.80000111.6Y28 K29 R54Y28-S56 WeakPolarHBondContact CA-O 3.48Å; K29-S56 PolarHBondContact N-O 3.45Å; K29-S56 PolarHBondContact O-N 2.9Å; R54-S56 PolarHBondContact NH1-OG 3.44Å
57M94.6Very high80.2Confident42 Ų4252 Ų5221%0.20729%0.285CS..EExtended strand (participates in β ladder)trans-112.6150.9177.2-56.4178.9-171.600110.4Y27 Y28 F55 D59 G60 S61Y27-M57 CarbonylContact O-C 3.59Å; Y27-M57 WeakPolarHBondContact O-CA 3.21Å; Y28-M57 HydrophobicContact CD1-CB 4.48Å; Y28-M57 HydrophobicContact CD1-CG 4.03Å; Y28-M57 HydrophobicContact CE1-CG 4.1Å; F55-M57 HydrophobicContact CD1-CE 4Å; F55-M57 HydrophobicContact CD1-CG 4.39Å; F55-M57 HydrophobicContact CE1-CE 3.89Å; F55-M57 HydrophobicContact CE1-CG 4.19Å; M57-D59 VanDerWaalsContact C-N 3.26Å; M57-D59 WeakPolarHBondContact CB-OD1 3.38Å; M57-D59 PolarHBondContact O-N 3.16Å; M57-G60 PolarHBondContact O-N 3.29Å; M57-S61 WeakPolarHBondContact CB-O 3.4Å; M57-S61 PolarHBondContact N-O 2.93Å
58K92.4Very high82.1Confident143 Ų14351.3 Ų51.362%0.62227%0.273SS*.THydrogen-bonded Turntrans-66.2-18.9-175.6175177.3175.3-171.90115.1Y27 G60Y27-K58 HydrophobicContact CD1-CB 3.98Å; Y27-K58 HydrophobicContact CD1-CD 3.92Å; Y27-K58 HydrophobicContact CD1-CG 4.45Å; Y27-K58 HydrophobicContact CE1-CD 3.92Å; Y27-K58 HydrophobicContact CG-CB 4.46Å; Y27-K58 HydrophobicContact CG-CD 4.36Å; Y27-K58 PolarHBondContact O-N 3.33Å; K58-G60 PolarHBondContact O-N 3.1Å
59D93.5Very high84.2Confident76 Ų7649.1 Ų49.141%0.40626%0.262SS..THydrogen-bonded Turntrans-75.3-7.3170.570.7-35.4000113M57 S61 A81 I82M57-D59 VanDerWaalsContact C-N 3.26Å; M57-D59 WeakPolarHBondContact CB-OD1 3.38Å; M57-D59 PolarHBondContact O-N 3.16Å; D59-S61 VanDerWaalsContact OD1-CB 3.28Å; D59-S61 WeakPolarHBondContact OD1-CB 3.38Å; D59-S61 PolarHBondContact OD1-N 2.96Å; D59-S61 PolarHBondContact OD1-OG 3.46Å; D59-S61 WeakPolarHBondContact OD2-CB 3.41Å; D59-S61 PolarHBondContact OD2-OG 3.3Å; D59-A81 VanDerWaalsContact O-CB 3.3Å; D59-A81 WeakPolarHBondContact O-CB 3.31Å; D59-I82 HydrophobicContact CB-CD1 4.32Å; D59-I82 HydrophobicContact CB-CG1 4.45Å
60G94.5Very high86.4Confident36 Ų3645.4 Ų45.437%0.37125%0.245SC..SBendtrans94.5-2.5-173.400000114.1M57 K58 A81M57-G60 PolarHBondContact O-N 3.29Å; K58-G60 PolarHBondContact O-N 3.1Å; G60-A81 VanDerWaalsContact C-CB 3.42Å
61S96.7Very high88.9Confident5 Ų542.5 Ų42.54%0.03523%0.228CC..  trans-69.2140.3175.3-66.10000110.7M57 D59 F79 Y80 A81M57-S61 WeakPolarHBondContact CB-O 3.4Å; M57-S61 PolarHBondContact N-O 2.93Å; D59-S61 VanDerWaalsContact OD1-CB 3.28Å; D59-S61 WeakPolarHBondContact OD1-CB 3.38Å; D59-S61 PolarHBondContact OD1-N 2.96Å; D59-S61 PolarHBondContact OD1-OG 3.46Å; D59-S61 WeakPolarHBondContact OD2-CB 3.41Å; D59-S61 PolarHBondContact OD2-OG 3.3Å; S61-F79 CarbonylContact C-O 3.49Å; S61-F79 VanDerWaalsContact CA-O 3.31Å; S61-F79 WeakPolarHBondContact CA-O 3.34Å; S61-F79 WeakPolarHBondContact CB-O 3.32Å; S61-Y80 WeakPolarHBondContact OG-CA 3.36Å; S61-A81 PolarHBondContact OG-N 3.44Å
62I95.6Very high91.2Very high42 Ų4242.1 Ų42.122%0.21522%0.219CC..EExtended strand (participates in β ladder)trans-134.8136.7-171.6-66.8155.1000109.2E64 R78 F79I62-E64 HydrophobicContact CG2-CG 3.81Å; I62-R78 CarbonylContact O-C 3.57Å; I62-R78 WeakPolarHBondContact O-CA 3.45Å; I62-F79 PolarHBondContact N-O 3.24Å; I62-F79 PolarHBondContact O-N 3.34Å
63Y95.1Very high92.2Very high0 Ų041.7 Ų41.70%022%0.217CC..EExtended strand (participates in β ladder)trans-113.3135.9161.7174.2-90.4000109.7R54 F55 G65 S66 F67 I72 R77 R78 F91R54-Y63 CarbonylContact C-O 3.58Å; R54-Y63 WeakPolarHBondContact CA-O 3.01Å; F55-Y63 PolarHBondContact N-O 2.74Å; F55-Y63 PolarHBondContact O-N 2.79Å; Y63-G65 VanDerWaalsContact CE1-CA 3.49Å; Y63-G65 VanDerWaalsContact OH-C 3.3Å; Y63-G65 WeakPolarHBondContact OH-CA 3.42Å; Y63-S66 PolarHBondContact OH-N 3.38Å; Y63-S66 VanDerWaalsContact OH-N 3.17Å; Y63-S66 PolarHBondContact OH-O 2.98Å; Y63-S66 VanDerWaalsContact OH-O 3.12Å; Y63-F67 AromaticContact CD1-CE2 3.75Å; Y63-F67 HydrophobicContact CD1-CE2 3.75Å; Y63-F67 AromaticContact CD1-CZ 3.61Å; Y63-F67 HydrophobicContact CD1-CZ 3.61Å; Y63-F67 HydrophobicContact CE1-CD2 4.28Å; Y63-F67 AromaticContact CE1-CE2 3.48Å; Y63-F67 HydrophobicContact CE1-CE2 3.48Å; Y63-F67 VanDerWaalsContact CE1-CE2 3.48Å; Y63-F67 AromaticContact CE1-CZ 3.65Å; Y63-F67 HydrophobicContact CE1-CZ 3.65Å; Y63-I72 HydrophobicContact CD1-CD1 3.92Å; Y63-I72 HydrophobicContact CD1-CG1 4.07Å; Y63-I72 HydrophobicContact CD2-CD1 4.28Å; Y63-I72 HydrophobicContact CD2-CG2 4.11Å; Y63-I72 HydrophobicContact CE1-CD1 4.27Å; Y63-I72 HydrophobicContact CE1-CG1 3.93Å; Y63-I72 HydrophobicContact CE1-CG2 4.04Å; Y63-I72 HydrophobicContact CE2-CG2 3.49Å; Y63-I72 VanDerWaalsContact CE2-CG2 3.49Å; Y63-I72 HydrophobicContact CG-CD1 3.93Å; Y63-I72 HydrophobicContact CG-CG1 4.49Å; Y63-I72 VanDerWaalsContact CZ-CG2 3.46Å; Y63-R77 CarbonylContact C-O 3.51Å; Y63-R77 WeakPolarHBondContact CA-O 3.44Å; Y63-R77 WeakPolarHBondContact CD2-O 3.22Å; Y63-R78 HydrophobicContact CD2-CB 4.15Å; Y63-F91 HydrophobicContact CD2-CE1 4.42Å; Y63-F91 HydrophobicContact CD2-CE2 4.31Å; Y63-F91 HydrophobicContact CD2-CZ 4.11Å; Y63-F91 HydrophobicContact CE2-CD1 4.33Å; Y63-F91 AromaticContact CE2-CD2 3.76Å; Y63-F91 HydrophobicContact CE2-CD2 3.76Å; Y63-F91 HydrophobicContact CE2-CE1 4.2Å; Y63-F91 AromaticContact CE2-CE2 3.62Å; Y63-F91 HydrophobicContact CE2-CE2 3.62Å; Y63-F91 HydrophobicContact CE2-CG 4.11Å; Y63-F91 AromaticContact CE2-CZ 3.83Å; Y63-F91 HydrophobicContact CE2-CZ 3.83Å
64E94Very high92.4Very high53 Ų5342.9 Ų42.925%0.24823%0.229CC..EExtended strand (participates in β ladder)trans-133.6107.5176.9-77.1160.6175.600106.9G53 R54 I62 G76 R77G53-E64 WeakPolarHBondContact O-CA 3.49Å; R54-E64 HydrophobicContact CB-CG 4.18Å; R54-E64 HydrophobicContact CG-CG 3.78Å; R54-E64 IonicContact CZ-OE1 3.8Å; R54-E64 IonicContact NE-OE1 3.22Å; R54-E64 PolarHBondContact NE-OE1 2.87Å; R54-E64 IonicContact NH2-OE1 2.68Å; I62-E64 HydrophobicContact CG2-CG 3.81Å; E64-G76 WeakPolarHBondContact O-CA 3.33Å; E64-R77 PolarHBondContact N-O 3.44Å; E64-R77 PolarHBondContact O-N 3.19Å; E64-R77 IonicContact OE2-NH1 2.64Å; E64-R77 PolarHBondContact OE2-NH1 3.22Å
65G92.4Very high92.5Very high0 Ų041.9 Ų41.90%023%0.232CC..EExtended strand (participates in β ladder)trans170.9-174.8-17000000115.7T52 G53 Y63 F67T52-G65 WeakPolarHBondContact CG2-O 3.4Å; G53-G65 PolarHBondContact N-O 2.88Å; G53-G65 PolarHBondContact O-N 2.92Å; Y63-G65 VanDerWaalsContact CE1-CA 3.49Å; Y63-G65 VanDerWaalsContact OH-C 3.3Å; Y63-G65 WeakPolarHBondContact OH-CA 3.42Å; G65-F67 VanDerWaalsContact O-CD2 3.25Å; G65-F67 WeakPolarHBondContact O-CD2 3.44Å; G65-F67 WeakPolarHBondContact O-CE2 3.32Å
66S91.4Very high92.5Very high11 Ų1140.9 Ų40.98%0.07723%0.228CC..EExtended strand (participates in β ladder)trans-64.1145.9-175.2-68.40000113.6G41 F43 Y63 C73 S75G41-S66 VanDerWaalsContact O-CA 3.24Å; G41-S66 WeakPolarHBondContact O-CA 3.33Å; F43-S66 PolarHBondContact N-OG 3.45Å; Y63-S66 PolarHBondContact OH-N 3.38Å; Y63-S66 VanDerWaalsContact OH-N 3.17Å; Y63-S66 PolarHBondContact OH-O 2.98Å; Y63-S66 VanDerWaalsContact OH-O 3.12Å; S66-C73 CarbonylContact C-O 3.54Å; S66-C73 WeakPolarHBondContact CB-O 3.45Å; S66-C73 PolarHBondContact O-N 2.74Å; S66-S75 PolarHBondContact N-O 3.27Å; S66-S75 PolarHBondContact OG-O 2.84Å
67F90.8Very high92.5Very high5 Ų544.5 Ų44.52%0.02224%0.238CC..EExtended strand (participates in β ladder)trans-129.4135.7170-72.3-96.6000110.8Y30 K39 C40 G41 G53 F55 Y63 G65 E71 I72Y30-F67 HydrophobicContact CD2-CE2 4.38Å; Y30-F67 HydrophobicContact CD2-CZ 4.19Å; Y30-F67 HydrophobicContact CE2-CD1 4.49Å; Y30-F67 AromaticContact CE2-CD2 3.87Å; Y30-F67 HydrophobicContact CE2-CD2 3.87Å; Y30-F67 HydrophobicContact CE2-CE1 4.26Å; Y30-F67 AromaticContact CE2-CE2 3.63Å; Y30-F67 HydrophobicContact CE2-CE2 3.63Å; Y30-F67 HydrophobicContact CE2-CG 4.31Å; Y30-F67 AromaticContact CE2-CZ 3.83Å; Y30-F67 HydrophobicContact CE2-CZ 3.83Å; K39-F67 HydrophobicContact CB-CB 4.07Å; K39-F67 HydrophobicContact CB-CD1 3.88Å; K39-F67 HydrophobicContact CB-CG 4Å; K39-F67 HydrophobicContact CD-CD1 4.1Å; K39-F67 HydrophobicContact CD-CE1 3.99Å; K39-F67 VanDerWaalsContact NZ-CE1 3.29Å; C40-F67 WeakPolarHBondContact CA-O 3.27Å; G41-F67 PolarHBondContact N-O 3.11Å; G41-F67 PolarHBondContact O-N 3.09Å; G53-F67 WeakPolarHBondContact O-CE2 3.3Å; F55-F67 HydrophobicContact CB-CZ 4.05Å; Y63-F67 AromaticContact CD1-CE2 3.75Å; Y63-F67 HydrophobicContact CD1-CE2 3.75Å; Y63-F67 AromaticContact CD1-CZ 3.61Å; Y63-F67 HydrophobicContact CD1-CZ 3.61Å; Y63-F67 HydrophobicContact CE1-CD2 4.28Å; Y63-F67 AromaticContact CE1-CE2 3.48Å; Y63-F67 HydrophobicContact CE1-CE2 3.48Å; Y63-F67 VanDerWaalsContact CE1-CE2 3.48Å; Y63-F67 AromaticContact CE1-CZ 3.65Å; Y63-F67 HydrophobicContact CE1-CZ 3.65Å; G65-F67 VanDerWaalsContact O-CD2 3.25Å; G65-F67 WeakPolarHBondContact O-CD2 3.44Å; G65-F67 WeakPolarHBondContact O-CE2 3.32Å; F67-E71 CarbonylContact C-O 3.55Å; F67-E71 VanDerWaalsContact CA-O 3.22Å; F67-E71 WeakPolarHBondContact CA-O 3.11Å; F67-I72 HydrophobicContact CD1-CG1 3.97Å; F67-I72 HydrophobicContact CE1-CB 4.47Å; F67-I72 HydrophobicContact CE1-CD1 4.1Å; F67-I72 HydrophobicContact CE1-CG1 3.28Å; F67-I72 HydrophobicContact CZ-CD1 4.23Å; F67-I72 HydrophobicContact CZ-CG1 3.67Å
68I87.9Confident92.6Very high108 Ų10844.9 Ų44.955%0.55424%0.237SC*.EExtended strand (participates in β ladder)trans-127.1123.6176.1-55.1-179.4000108.2G70 E71 C73I68-G70 PolarHBondContact O-N 2.81Å; I68-E71 PolarHBondContact N-O 2.84Å; I68-E71 PolarHBondContact O-N 3.29Å; I68-C73 HydrophobicContact CB-CB 3.95Å; I68-C73 HydrophobicContact CD1-CB 3.85Å; I68-C73 HydrophobicContact CG1-CB 3.89Å
69D86.4Confident92.8Very high109 Ų10941.5 Ų41.558%0.58322%0.223SC*.THydrogen-bonded Turntrans5324.1-179.8-156.953.7000115K38K38-D69 WeakPolarHBondContact CD-O 3.35Å; K38-D69 WeakPolarHBondContact CD-OD1 3.48Å; K38-D69 WeakPolarHBondContact CE-OD1 3.42Å; K38-D69 IonicContact NZ-OD1 3.67Å; K38-D69 PolarHBondContact NZ-OD1 3.02Å; K38-D69 IonicContact NZ-OD2 2.68Å; K38-D69 PolarHBondContact NZ-OD2 3.4Å
70G87.7Confident93Very high8 Ų840 Ų408%0.08221%0.212CC..THydrogen-bonded Turntrans98.6-13.3-175.500000115K39 I68K39-G70 WeakPolarHBondContact CE-O 3.32Å; K39-G70 PolarHBondContact NZ-O 3.44Å; K39-G70 WeakPolarHBondContact O-CA 3.38Å; K39-G70 PolarHBondContact O-N 3.47Å; I68-G70 PolarHBondContact O-N 2.81Å
71E91.5Very high93.1Very high102 Ų10239.5 Ų39.548%0.47720%0.204SC..EExtended strand (participates in β ladder)trans-98.5156.3-178.8-62.4-49.7139.600113.2F67 I68 C73 F93F67-E71 CarbonylContact C-O 3.55Å; F67-E71 VanDerWaalsContact CA-O 3.22Å; F67-E71 WeakPolarHBondContact CA-O 3.11Å; I68-E71 PolarHBondContact N-O 2.84Å; I68-E71 PolarHBondContact O-N 3.29Å; E71-C73 PolarHBondContact O-N 3.24Å; E71-F93 HydrophobicContact CB-CD1 4.17Å; E71-F93 HydrophobicContact CG-CD1 4.29Å
72I93Very high93Very high17 Ų1746.4 Ų46.49%0.08724%0.239CC..EExtended strand (participates in β ladder)trans-78.4103.3177.6-73.1172000108.3Y63 F67 F91 F93 G94Y63-I72 HydrophobicContact CD1-CD1 3.92Å; Y63-I72 HydrophobicContact CD1-CG1 4.07Å; Y63-I72 HydrophobicContact CD2-CD1 4.28Å; Y63-I72 HydrophobicContact CD2-CG2 4.11Å; Y63-I72 HydrophobicContact CE1-CD1 4.27Å; Y63-I72 HydrophobicContact CE1-CG1 3.93Å; Y63-I72 HydrophobicContact CE1-CG2 4.04Å; Y63-I72 HydrophobicContact CE2-CG2 3.49Å; Y63-I72 VanDerWaalsContact CE2-CG2 3.49Å; Y63-I72 HydrophobicContact CG-CD1 3.93Å; Y63-I72 HydrophobicContact CG-CG1 4.49Å; Y63-I72 VanDerWaalsContact CZ-CG2 3.46Å; F67-I72 HydrophobicContact CD1-CG1 3.97Å; F67-I72 HydrophobicContact CE1-CB 4.47Å; F67-I72 HydrophobicContact CE1-CD1 4.1Å; F67-I72 HydrophobicContact CE1-CG1 3.28Å; F67-I72 HydrophobicContact CZ-CD1 4.23Å; F67-I72 HydrophobicContact CZ-CG1 3.67Å; I72-F91 HydrophobicContact CG2-CB 3.72Å; I72-F91 HydrophobicContact CG2-CD1 3.84Å; I72-F91 HydrophobicContact CG2-CG 3.81Å; I72-F93 PolarHBondContact O-N 2.9Å; I72-F93 VanDerWaalsContact O-N 3.09Å; I72-G94 PolarHBondContact O-N 2.75Å
73C93Very high93.1Very high13 Ų1346.9 Ų46.99%0.08825%0.246CC..EExtended strand (participates in β ladder)trans-147.1136.3-171.8-69.10000110.3S66 I68 E71 F91 F93S66-C73 CarbonylContact C-O 3.54Å; S66-C73 WeakPolarHBondContact CB-O 3.45Å; S66-C73 PolarHBondContact O-N 2.74Å; I68-C73 HydrophobicContact CB-CB 3.95Å; I68-C73 HydrophobicContact CD1-CB 3.85Å; I68-C73 HydrophobicContact CG1-CB 3.89Å; E71-C73 PolarHBondContact O-N 3.24Å; C73-F91 CarbonylContact C-O 3.6Å; C73-F91 WeakPolarHBondContact CA-O 3.42Å; C73-F93 PolarHBondContact SG-N 3.42Å
74G91.5Very high93.2Very high26 Ų2654 Ų5427%0.26828%0.277SS..EExtended strand (participates in β ladder)trans90.9-164.1-172.700000112.7F91G74-F91 PolarHBondContact N-O 2.85Å; G74-F91 PolarHBondContact O-N 3.17Å
75S92.7Very high93.4Very high40 Ų4053 Ų5328%0.2827%0.274SS..EExtended strand (participates in β ladder)trans-67.7148.3-175.9-61.60000113.3F43 S66 G89 H90F43-S75 WeakPolarHBondContact CB-O 2.96Å; S66-S75 PolarHBondContact N-O 3.27Å; S66-S75 PolarHBondContact OG-O 2.84Å; S75-G89 CarbonylContact C-O 3.56Å; S75-G89 WeakPolarHBondContact CA-O 3.49Å; S75-H90 PolarHBondContact OG-NE2 2.82Å
76G93.7Very high93.6Very high1 Ų154.3 Ų54.31%0.0128%0.279CS..EExtended strand (participates in β ladder)trans179.9-177.1172.200000114.4E64 G89E64-G76 WeakPolarHBondContact O-CA 3.33Å; G76-G89 PolarHBondContact N-O 3.46Å; G76-G89 PolarHBondContact O-N 3.03Å; G76-G89 VanDerWaalsContact O-O 3.11Å
77R94.9Very high93.9Very high98 Ų9853.8 Ų53.837%0.3728%0.276SS..EExtended strand (participates in β ladder)trans-124.7136.4-179.9176.8177.1-178.3-131.28.7109.6Y63 E64 E86 Y87 I88Y63-R77 CarbonylContact C-O 3.51Å; Y63-R77 WeakPolarHBondContact CA-O 3.44Å; Y63-R77 WeakPolarHBondContact CD2-O 3.22Å; E64-R77 PolarHBondContact N-O 3.44Å; E64-R77 PolarHBondContact O-N 3.19Å; E64-R77 IonicContact OE2-NH1 2.64Å; E64-R77 PolarHBondContact OE2-NH1 3.22Å; R77-E86 IonicContact CZ-OE1 3.86Å; R77-E86 IonicContact NE-OE1 2.74Å; R77-E86 PolarHBondContact NE-OE1 2.82Å; R77-E86 IonicContact NH2-OE1 2.64Å; R77-E86 PolarHBondContact NH2-OE1 2.86Å; R77-Y87 CarbonylContact C-O 3.53Å; R77-Y87 VanDerWaalsContact CA-O 3.29Å; R77-Y87 WeakPolarHBondContact CA-O 3.03Å; R77-I88 HydrophobicContact CB-CG1 4.47Å; R77-I88 HydrophobicContact CG-CG1 4.1Å
78R95.9Very high94.2Very high49 Ų4956.5 Ų56.519%0.18529%0.29CS..EExtended strand (participates in β ladder)trans-134.7116.4177-168.8169.2174.3175.1-1.4111.6I62 Y63 Y80 E86 Y87 F91 G94I62-R78 CarbonylContact O-C 3.57Å; I62-R78 WeakPolarHBondContact O-CA 3.45Å; Y63-R78 HydrophobicContact CD2-CB 4.15Å; R78-Y80 HydrophobicContact CB-CE2 4.19Å; R78-Y80 WeakPolarHBondContact CD-OH 3.1Å; R78-Y80 HydrophobicContact CG-CD2 4.3Å; R78-Y80 HydrophobicContact CG-CE2 3.8Å; R78-E86 WeakPolarHBondContact O-CA 3.26Å; R78-Y87 PolarHBondContact N-O 2.97Å; R78-Y87 PolarHBondContact O-N 2.59Å; R78-F91 HydrophobicContact CB-CE1 4.37Å; R78-F91 HydrophobicContact CB-CZ 3.76Å; R78-G94 PolarHBondContact NH1-O 3.35Å
79F96.8Very high94.6Very high72 Ų7252 Ų5232%0.31627%0.27SS..EExtended strand (participates in β ladder)trans-97.7132.7171.6179.2-111.5000110.3S61 I62 A81 N85S61-F79 CarbonylContact C-O 3.49Å; S61-F79 VanDerWaalsContact CA-O 3.31Å; S61-F79 WeakPolarHBondContact CA-O 3.34Å; S61-F79 WeakPolarHBondContact CB-O 3.32Å; I62-F79 PolarHBondContact N-O 3.24Å; I62-F79 PolarHBondContact O-N 3.34Å; F79-A81 HydrophobicContact CD1-CB 4.46Å; F79-A81 HydrophobicContact CE1-CB 3.92Å; F79-N85 WeakPolarHBondContact CD2-O 3.31Å
80Y97.1Very high95Very high46 Ų4650.8 Ų50.818%0.1826%0.261CS..EExtended strand (participates in β ladder)trans-110.3102.2179.2-62.3-100.6000108.6S61 R78 I82 S83 K84 N85 M102S61-Y80 WeakPolarHBondContact OG-CA 3.36Å; R78-Y80 HydrophobicContact CB-CE2 4.19Å; R78-Y80 WeakPolarHBondContact CD-OH 3.1Å; R78-Y80 HydrophobicContact CG-CD2 4.3Å; R78-Y80 HydrophobicContact CG-CE2 3.8Å; Y80-I82 PolarHBondContact O-N 3.01Å; Y80-S83 WeakPolarHBondContact CB-OG 3.32Å; Y80-S83 PolarHBondContact O-N 2.92Å; Y80-K84 VanDerWaalsContact O-CA 3.25Å; Y80-K84 WeakPolarHBondContact O-CA 3.43Å; Y80-K84 PolarHBondContact O-N 2.81Å; Y80-N85 HydrophobicContact CD2-CB 4.07Å; Y80-N85 HydrophobicContact CG-CB 4.49Å; Y80-N85 PolarHBondContact N-O 2.95Å; Y80-N85 PolarHBondContact O-N 3.08Å; Y80-M102 HydrophobicContact CE2-CE 4.43Å
81A97Very high95.3Very high25 Ų2550.9 Ų50.921%0.20726%0.259CS..THydrogen-bonded Turntrans-64.3-38.1-166.200000114.2D59 G60 S61 F79D59-A81 VanDerWaalsContact O-CB 3.3Å; D59-A81 WeakPolarHBondContact O-CB 3.31Å; G60-A81 VanDerWaalsContact C-CB 3.42Å; S61-A81 PolarHBondContact OG-N 3.44Å; F79-A81 HydrophobicContact CD1-CB 4.46Å; F79-A81 HydrophobicContact CE1-CB 3.92Å
82I95.4Very high95.5Very high149 Ų14949.4 Ų49.476%0.76425%0.253SS*.THydrogen-bonded Turntrans-67-45.8-178.2-58.6176.8000111.5D59 Y80D59-I82 HydrophobicContact CB-CD1 4.32Å; D59-I82 HydrophobicContact CB-CG1 4.45Å; Y80-I82 PolarHBondContact O-N 3.01Å
83S96.8Very high95.5Very high53 Ų5355.5 Ų55.537%0.37128%0.279SS..THydrogen-bonded Turntrans-89.1-10.7-179.758.10000113.9Y80 N85 G105Y80-S83 WeakPolarHBondContact CB-OG 3.32Å; Y80-S83 PolarHBondContact O-N 2.92Å; S83-N85 PolarHBondContact O-N 2.8Å; S83-N85 PolarHBondContact O-OD1 2.85Å; S83-N85 VanDerWaalsContact OG-CG 3.3Å; S83-N85 PolarHBondContact OG-N 2.77Å; S83-N85 PolarHBondContact OG-ND2 3.17Å; S83-G105 WeakPolarHBondContact O-CA 3.36Å
84K97.6Very high95.6Very high149 Ų14955.7 Ų55.765%0.64828%0.283SS*.THydrogen-bonded Turntrans56.420.9-169.2-55.5178.3-178.1176.40114.1Y80Y80-K84 VanDerWaalsContact O-CA 3.25Å; Y80-K84 WeakPolarHBondContact O-CA 3.43Å; Y80-K84 PolarHBondContact O-N 2.81Å
85N98Very high95.8Very high33 Ų3357.5 Ų57.518%0.17629%0.285CS..EExtended strand (participates in β ladder)trans-73.6146.6174.9-63.6-10.6000110.4F79 Y80 S83 M102 K103 Y104 G105F79-N85 WeakPolarHBondContact CD2-O 3.31Å; Y80-N85 HydrophobicContact CD2-CB 4.07Å; Y80-N85 HydrophobicContact CG-CB 4.49Å; Y80-N85 PolarHBondContact N-O 2.95Å; Y80-N85 PolarHBondContact O-N 3.08Å; S83-N85 PolarHBondContact O-N 2.8Å; S83-N85 PolarHBondContact O-OD1 2.85Å; S83-N85 VanDerWaalsContact OG-CG 3.3Å; S83-N85 PolarHBondContact OG-N 2.77Å; S83-N85 PolarHBondContact OG-ND2 3.17Å; N85-M102 HydrophobicContact CB-SD 3.99Å; N85-K103 CarbonylContact C-O 3.51Å; N85-K103 VanDerWaalsContact CA-O 3.3Å; N85-K103 WeakPolarHBondContact CA-O 3.15Å; N85-Y104 WeakPolarHBondContact OD1-CA 3.22Å; N85-G105 PolarHBondContact OD1-N 3.26Å
86E97.8Very high96Very high26 Ų2657.2 Ų57.212%0.12128%0.278CS..EExtended strand (participates in β ladder)trans-129.2122.7173.8-179.1-177.2-13200109.5R77 R78 I88 M102 K103R77-E86 IonicContact CZ-OE1 3.86Å; R77-E86 IonicContact NE-OE1 2.74Å; R77-E86 PolarHBondContact NE-OE1 2.82Å; R77-E86 IonicContact NH2-OE1 2.64Å; R77-E86 PolarHBondContact NH2-OE1 2.86Å; R78-E86 WeakPolarHBondContact O-CA 3.26Å; E86-I88 HydrophobicContact CG-CG1 4.27Å; E86-M102 CarbonylContact O-C 3.58Å; E86-M102 WeakPolarHBondContact O-CA 3.41Å; E86-K103 HydrophobicContact CB-CB 4.45Å; E86-K103 PolarHBondContact N-O 3.21Å; E86-K103 PolarHBondContact O-N 2.82Å; E86-K103 WeakPolarHBondContact OE2-CD 3.44Å; E86-K103 WeakPolarHBondContact OE2-CE 3.21Å; E86-K103 IonicContact OE2-NZ 2.84Å; E86-K103 PolarHBondContact OE2-NZ 2.65Å
87Y97.3Very high96.2Very high0 Ų058.9 Ų58.90%029%0.285CS..EExtended strand (participates in β ladder)trans-106138.8169.1-178.7-93000110.6R77 R78 H90 F91 R96 L101 M102 W114R77-Y87 CarbonylContact C-O 3.53Å; R77-Y87 VanDerWaalsContact CA-O 3.29Å; R77-Y87 WeakPolarHBondContact CA-O 3.03Å; R78-Y87 PolarHBondContact N-O 2.97Å; R78-Y87 PolarHBondContact O-N 2.59Å; Y87-H90 PolarHBondContact OH-N 3.3Å; Y87-H90 PolarHBondContact OH-O 3.45Å; Y87-H90 VanDerWaalsContact OH-O 3.07Å; Y87-F91 HydrophobicContact CD1-CD2 4.5Å; Y87-F91 HydrophobicContact CD1-CE1 4.21Å; Y87-F91 AromaticContact CD1-CE2 3.49Å; Y87-F91 HydrophobicContact CD1-CE2 3.49Å; Y87-F91 VanDerWaalsContact CD1-CE2 3.49Å; Y87-F91 AromaticContact CD1-CZ 3.32Å; Y87-F91 HydrophobicContact CD1-CZ 3.32Å; Y87-F91 HydrophobicContact CE1-CD2 4.14Å; Y87-F91 HydrophobicContact CE1-CE1 4.39Å; Y87-F91 AromaticContact CE1-CE2 3.53Å; Y87-F91 HydrophobicContact CE1-CE2 3.53Å; Y87-F91 AromaticContact CE1-CZ 3.7Å; Y87-F91 HydrophobicContact CE1-CZ 3.7Å; Y87-F91 HydrophobicContact CG-CZ 4.35Å; Y87-R96 HydrophobicContact CD1-CG 3.87Å; Y87-R96 VanDerWaalsContact CD2-CD 3.43Å; Y87-R96 HydrophobicContact CD2-CG 3.82Å; Y87-R96 HydrophobicContact CE1-CB 4.3Å; Y87-R96 HydrophobicContact CE1-CG 3.78Å; Y87-R96 HydrophobicContact CE2-CB 3.99Å; Y87-R96 HydrophobicContact CE2-CG 3.73Å; Y87-R96 HydrophobicContact CG-CG 3.86Å; Y87-L101 CarbonylContact C-O 3.5Å; Y87-L101 WeakPolarHBondContact CA-O 3.42Å; Y87-M102 HydrophobicContact CD2-CB 4.25Å; Y87-M102 HydrophobicContact CD2-CE 4.07Å; Y87-M102 HydrophobicContact CG-CE 4.41Å; Y87-W114 AromaticContact CE2-CD1 3.85Å; Y87-W114 HydrophobicContact CE2-CD2 4.23Å; Y87-W114 AromaticContact CE2-CE2 3.79Å; Y87-W114 HydrophobicContact CE2-CG 4.24Å; Y87-W114 HydrophobicContact CE2-CZ2 4.32Å; Y87-W114 AromaticContact CE2-NE1 3.55Å
88I96.5Very high96.3Very high63 Ų6355.5 Ų55.532%0.32328%0.281SS..EExtended strand (participates in β ladder)trans-133.6118.3171.9-57.3170.7000106.9R77 E86 G100 L101R77-I88 HydrophobicContact CB-CG1 4.47Å; R77-I88 HydrophobicContact CG-CG1 4.1Å; E86-I88 HydrophobicContact CG-CG1 4.27Å; I88-G100 CarbonylContact O-C 3.5Å; I88-G100 WeakPolarHBondContact O-CA 3.44Å; I88-L101 PolarHBondContact N-O 2.85Å; I88-L101 PolarHBondContact O-N 3.3Å
89G95.7Very high96.3Very high13 Ų1359.1 Ų59.113%0.13430%0.295CS..EExtended strand (participates in β ladder)trans160.5-158.3-175.400000112.9S75 G76S75-G89 CarbonylContact C-O 3.56Å; S75-G89 WeakPolarHBondContact CA-O 3.49Å; G76-G89 PolarHBondContact N-O 3.46Å; G76-G89 PolarHBondContact O-N 3.03Å; G76-G89 VanDerWaalsContact O-O 3.11Å
90H94.5Very high96.3Very high84 Ų8455.8 Ų55.839%0.38928%0.281SS..EExtended strand (participates in β ladder)trans-87.6149.1-175.7-63.787.5000112.8S75 Y87 H97 Y99S75-H90 PolarHBondContact OG-NE2 2.82Å; Y87-H90 PolarHBondContact OH-N 3.3Å; Y87-H90 PolarHBondContact OH-O 3.45Å; Y87-H90 VanDerWaalsContact OH-O 3.07Å; H90-H97 CarbonylContact C-O 3.54Å; H90-H97 VanDerWaalsContact C-O 3.24Å; H90-H97 WeakPolarHBondContact CB-O 3.28Å; H90-H97 PolarHBondContact O-N 3.07Å; H90-Y99 PolarHBondContact N-O 2.94Å; H90-Y99 PolarHBondContact ND1-O 2.91Å
91F95.1Very high96.4Very high9 Ų955.9 Ų55.94%0.03928%0.284CS..EExtended strand (participates in β ladder)trans-129151.5177.2-69.9-98.8000111.7Y63 I72 C73 G74 R78 Y87 E95 R96Y63-F91 HydrophobicContact CD2-CE1 4.42Å; Y63-F91 HydrophobicContact CD2-CE2 4.31Å; Y63-F91 HydrophobicContact CD2-CZ 4.11Å; Y63-F91 HydrophobicContact CE2-CD1 4.33Å; Y63-F91 AromaticContact CE2-CD2 3.76Å; Y63-F91 HydrophobicContact CE2-CD2 3.76Å; Y63-F91 HydrophobicContact CE2-CE1 4.2Å; Y63-F91 AromaticContact CE2-CE2 3.62Å; Y63-F91 HydrophobicContact CE2-CE2 3.62Å; Y63-F91 HydrophobicContact CE2-CG 4.11Å; Y63-F91 AromaticContact CE2-CZ 3.83Å; Y63-F91 HydrophobicContact CE2-CZ 3.83Å; I72-F91 HydrophobicContact CG2-CB 3.72Å; I72-F91 HydrophobicContact CG2-CD1 3.84Å; I72-F91 HydrophobicContact CG2-CG 3.81Å; C73-F91 CarbonylContact C-O 3.6Å; C73-F91 WeakPolarHBondContact CA-O 3.42Å; G74-F91 PolarHBondContact N-O 2.85Å; G74-F91 PolarHBondContact O-N 3.17Å; R78-F91 HydrophobicContact CB-CE1 4.37Å; R78-F91 HydrophobicContact CB-CZ 3.76Å; Y87-F91 HydrophobicContact CD1-CD2 4.5Å; Y87-F91 HydrophobicContact CD1-CE1 4.21Å; Y87-F91 AromaticContact CD1-CE2 3.49Å; Y87-F91 HydrophobicContact CD1-CE2 3.49Å; Y87-F91 VanDerWaalsContact CD1-CE2 3.49Å; Y87-F91 AromaticContact CD1-CZ 3.32Å; Y87-F91 HydrophobicContact CD1-CZ 3.32Å; Y87-F91 HydrophobicContact CE1-CD2 4.14Å; Y87-F91 HydrophobicContact CE1-CE1 4.39Å; Y87-F91 AromaticContact CE1-CE2 3.53Å; Y87-F91 HydrophobicContact CE1-CE2 3.53Å; Y87-F91 AromaticContact CE1-CZ 3.7Å; Y87-F91 HydrophobicContact CE1-CZ 3.7Å; Y87-F91 HydrophobicContact CG-CZ 4.35Å; F91-E95 CarbonylContact C-O 3.6Å; F91-E95 WeakPolarHBondContact CA-O 3.46Å; F91-E95 WeakPolarHBondContact CD1-O 3.48Å; F91-R96 HydrophobicContact CE1-CG 4.01Å; F91-R96 HydrophobicContact CZ-CG 4.45Å
92M94.9Very high96.4Very high71 Ų7154.9 Ų54.935%0.3528%0.276SS..EExtended strand (participates in β ladder)trans-138.6121170.2-170-177.5-68.800108.2G94 E95 H97M92-G94 PolarHBondContact O-N 3.17Å; M92-G94 VanDerWaalsContact O-N 3.15Å; M92-E95 PolarHBondContact N-O 3.06Å; M92-E95 WeakPolarHBondContact O-CB 3.47Å; M92-E95 PolarHBondContact O-N 2.84Å; M92-H97 HydrophobicContact CB-CB 3.7Å
93F94.2Very high96.6Very high145 Ų14551.7 Ų51.764%0.63626%0.256SS*.THydrogen-bonded Turntrans48.638.7-177.9-54-64.1000114.8E71 I72 C73 E95E71-F93 HydrophobicContact CB-CD1 4.17Å; E71-F93 HydrophobicContact CG-CD1 4.29Å; I72-F93 PolarHBondContact O-N 2.9Å; I72-F93 VanDerWaalsContact O-N 3.09Å; C73-F93 PolarHBondContact SG-N 3.42Å; F93-E95 VanDerWaalsContact C-N 3.29Å; F93-E95 PolarHBondContact O-N 2.96Å
94G93.8Very high96.6Very high18 Ų1851.9 Ų51.919%0.18625%0.249CC..THydrogen-bonded Turntrans83.3-4.8-178.900000115.8I72 R78 M92I72-G94 PolarHBondContact O-N 2.75Å; R78-G94 PolarHBondContact NH1-O 3.35Å; M92-G94 PolarHBondContact O-N 3.17Å; M92-G94 VanDerWaalsContact O-N 3.15Å
95E96.9Very high96.6Very high63 Ų6346.9 Ų46.929%0.29424%0.24SC..EExtended strand (participates in β ladder)trans-95.1150.7175.8-53.6-152.197.500111.8F91 M92 F93 H116 N117F91-E95 CarbonylContact C-O 3.6Å; F91-E95 WeakPolarHBondContact CA-O 3.46Å; F91-E95 WeakPolarHBondContact CD1-O 3.48Å; M92-E95 PolarHBondContact N-O 3.06Å; M92-E95 WeakPolarHBondContact O-CB 3.47Å; M92-E95 PolarHBondContact O-N 2.84Å; F93-E95 VanDerWaalsContact C-N 3.29Å; F93-E95 PolarHBondContact O-N 2.96Å; E95-H116 IonicContact OE2-CE1 2.79Å; E95-H116 IonicContact OE2-CG 3.26Å; E95-H116 IonicContact OE2-ND1 3.44Å; E95-H116 PolarHBondContact OE2-ND1 2.84Å; E95-N117 VanDerWaalsContact CB-ND2 3.32Å; E95-N117 WeakPolarHBondContact CB-ND2 3.49Å; E95-N117 VanDerWaalsContact CG-ND2 3.32Å; E95-N117 WeakPolarHBondContact CG-ND2 3.18Å; E95-N117 PolarHBondContact OE1-ND2 3.48Å
96R97.3Very high96.6Very high34 Ų3450.1 Ų50.113%0.12826%0.257CS..EExtended strand (participates in β ladder)trans-72.4126.9170.6-65.1163.5-71.8139.36.9108.8Y87 F91 W114 N117Y87-R96 HydrophobicContact CD1-CG 3.87Å; Y87-R96 VanDerWaalsContact CD2-CD 3.43Å; Y87-R96 HydrophobicContact CD2-CG 3.82Å; Y87-R96 HydrophobicContact CE1-CB 4.3Å; Y87-R96 HydrophobicContact CE1-CG 3.78Å; Y87-R96 HydrophobicContact CE2-CB 3.99Å; Y87-R96 HydrophobicContact CE2-CG 3.73Å; Y87-R96 HydrophobicContact CG-CG 3.86Å; F91-R96 HydrophobicContact CE1-CG 4.01Å; F91-R96 HydrophobicContact CZ-CG 4.45Å; R96-W114 HydrophobicContact CB-CB 4.33Å; R96-W114 HydrophobicContact CB-CD2 4.36Å; R96-W114 HydrophobicContact CB-CE3 4.43Å; R96-W114 HydrophobicContact CB-CG 4.33Å; R96-N117 PolarHBondContact N-OD1 3.39Å; R96-N117 PolarHBondContact NE-OD1 3.39Å; R96-N117 VanDerWaalsContact NH2-CB 3.34Å; R96-N117 PolarHBondContact NH2-O 2.94Å; R96-N117 PolarHBondContact NH2-OD1 3.15Å; R96-N117 PolarHBondContact O-N 2.98Å
97H97.3Very high96.5Very high37 Ų3750.8 Ų50.817%0.17127%0.271CS..EExtended strand (participates in β ladder)trans-154.5143.2-172.7-164.6116.2000109.1H90 M92 W114 Y115 H116H90-H97 CarbonylContact C-O 3.54Å; H90-H97 VanDerWaalsContact C-O 3.24Å; H90-H97 WeakPolarHBondContact CB-O 3.28Å; H90-H97 PolarHBondContact O-N 3.07Å; M92-H97 HydrophobicContact CB-CB 3.7Å; H97-W114 CarbonylContact C-O 3.52Å; H97-W114 WeakPolarHBondContact CA-O 3.19Å; H97-Y115 AromaticContact CE1-CD2 3.61Å; H97-Y115 AromaticContact CE1-CE2 3.79Å; H97-H116 AromaticContact CE1-CD2 3.86Å; H97-H116 AromaticContact CE1-NE2 3.48Å; H97-H116 PolarHBondContact CE1-NE2 2.78Å; H97-H116 AromaticContact ND1-CD2 3.76Å; H97-H116 AromaticContact ND1-CE1 3.93Å; H97-H116 AromaticContact ND1-NE2 3.51Å
98G96.8Very high96.6Very high27 Ų2751 Ų5128%0.27827%0.272SS..EExtended strand (participates in β ladder)trans71.6-160.2-172.600000112.1W114G98-W114 PolarHBondContact N-O 2.8Å; G98-W114 WeakPolarHBondContact O-CB 3.3Å; G98-W114 PolarHBondContact O-N 2.84Å
99Y96.6Very high96.7Very high124 Ų12450 Ų5049%0.48627%0.269SS..EExtended strand (participates in β ladder)trans-74.6136.6-174-162.3-94.5000112.8H90 E111H90-Y99 PolarHBondContact N-O 2.94Å; H90-Y99 PolarHBondContact ND1-O 2.91Å; Y99-E111 WeakPolarHBondContact OH-CG 3.17Å
100G96.8Very high96.8Very high2 Ų249.4 Ų49.42%0.02126%0.263CS..EExtended strand (participates in β ladder)trans-172.2156.3173.200000116.7I88 G112 W114I88-G100 CarbonylContact O-C 3.5Å; I88-G100 WeakPolarHBondContact O-CA 3.44Å; G100-G112 PolarHBondContact N-O 3.43Å; G100-G112 PolarHBondContact O-N 2.79Å; G100-W114 PolarHBondContact O-NE1 2.83Å
101L97.9Very high97Very high48 Ų4848.2 Ų48.225%0.25126%0.258SS..EExtended strand (participates in β ladder)trans-95.5121.6176.6175.268000110.4Y87 I88 K103 Y110 E111Y87-L101 CarbonylContact C-O 3.5Å; Y87-L101 WeakPolarHBondContact CA-O 3.42Å; I88-L101 PolarHBondContact N-O 2.85Å; I88-L101 PolarHBondContact O-N 3.3Å; L101-K103 HydrophobicContact CD2-CG 4.49Å; L101-K103 HydrophobicContact CG-CG 4.4Å; L101-Y110 CarbonylContact C-O 3.47Å; L101-Y110 WeakPolarHBondContact CA-O 3.31Å; L101-E111 HydrophobicContact CD1-CB 3.97Å; L101-E111 HydrophobicContact CD1-CG 4.49Å
102M98.1Very high97.2Very high5 Ų547.9 Ų47.93%0.02526%0.256CS..EExtended strand (participates in β ladder)trans-104.6127.4164.7178.365.378.500109.6Y80 N85 E86 Y87 Y104 T109 Y110 W114Y80-M102 HydrophobicContact CE2-CE 4.43Å; N85-M102 HydrophobicContact CB-SD 3.99Å; E86-M102 CarbonylContact O-C 3.58Å; E86-M102 WeakPolarHBondContact O-CA 3.41Å; Y87-M102 HydrophobicContact CD2-CB 4.25Å; Y87-M102 HydrophobicContact CD2-CE 4.07Å; Y87-M102 HydrophobicContact CG-CE 4.41Å; M102-Y104 HydrophobicContact CB-CE2 4.21Å; M102-Y104 HydrophobicContact CG-CD1 4.12Å; M102-Y104 HydrophobicContact CG-CD2 4.02Å; M102-Y104 HydrophobicContact CG-CE1 3.73Å; M102-Y104 HydrophobicContact CG-CE2 3.6Å; M102-Y104 HydrophobicContact CG-CG 4.27Å; M102-Y104 VanDerWaalsContact CG-CZ 3.45Å; M102-T109 CarbonylContact O-C 3.49Å; M102-T109 VanDerWaalsContact O-CA 3.25Å; M102-T109 WeakPolarHBondContact O-CA 3.31Å; M102-Y110 PolarHBondContact N-O 2.9Å; M102-Y110 PolarHBondContact O-N 2.9Å; M102-W114 HydrophobicContact CB-CH2 4.2Å; M102-W114 HydrophobicContact CB-CZ2 3.7Å
103K98.3Very high97.3Very high82 Ų8247 Ų4736%0.35725%0.253SS..EExtended strand (participates in β ladder)trans-104.6128164.2-51.1176.3-162.1158.30107.8N85 E86 L101 T109N85-K103 CarbonylContact C-O 3.51Å; N85-K103 VanDerWaalsContact CA-O 3.3Å; N85-K103 WeakPolarHBondContact CA-O 3.15Å; E86-K103 HydrophobicContact CB-CB 4.45Å; E86-K103 PolarHBondContact N-O 3.21Å; E86-K103 PolarHBondContact O-N 2.82Å; E86-K103 WeakPolarHBondContact OE2-CD 3.44Å; E86-K103 WeakPolarHBondContact OE2-CE 3.21Å; E86-K103 IonicContact OE2-NZ 2.84Å; E86-K103 PolarHBondContact OE2-NZ 2.65Å; L101-K103 HydrophobicContact CD2-CG 4.49Å; L101-K103 HydrophobicContact CG-CG 4.4Å; K103-T109 HydrophobicContact CB-CG2 4.42Å; K103-T109 HydrophobicContact CG-CG2 4.2Å
104Y98Very high97.5Very high57 Ų5740.3 Ų40.322%0.22422%0.224CC..  trans-94149.8178.9-62.8-88000110.5N85 M102 N106 G107 S108 Q119 Y125N85-Y104 WeakPolarHBondContact OD1-CA 3.22Å; M102-Y104 HydrophobicContact CB-CE2 4.21Å; M102-Y104 HydrophobicContact CG-CD1 4.12Å; M102-Y104 HydrophobicContact CG-CD2 4.02Å; M102-Y104 HydrophobicContact CG-CE1 3.73Å; M102-Y104 HydrophobicContact CG-CE2 3.6Å; M102-Y104 HydrophobicContact CG-CG 4.27Å; M102-Y104 VanDerWaalsContact CG-CZ 3.45Å; Y104-N106 WeakPolarHBondContact CB-OD1 3.18Å; Y104-N106 PolarHBondContact O-N 2.85Å; Y104-G107 PolarHBondContact O-N 3.05Å; Y104-S108 WeakPolarHBondContact CD2-OG 3.46Å; Y104-S108 PolarHBondContact N-O 2.66Å; Y104-Q119 PolarHBondContact OH-NE2 2.99Å; Y104-Q119 VanDerWaalsContact OH-NE2 3.1Å; Y104-Y125 HydrophobicContact CE2-CE2 4.17Å
105G97.5Very high97.7Very high43 Ų4345 Ų4544%0.44324%0.236SC..THydrogen-bonded Turntrans-63.5-9-176.800000115.9S83 N85S83-G105 WeakPolarHBondContact O-CA 3.36Å; N85-G105 PolarHBondContact OD1-N 3.26Å
106N97.3Very high97.7Very high102 Ų10245.2 Ų45.255%0.54524%0.238SC..THydrogen-bonded Turntrans-91.3-3.7171.765.8-7.3000113.6Y104 S108 V128Y104-N106 WeakPolarHBondContact CB-OD1 3.18Å; Y104-N106 PolarHBondContact O-N 2.85Å; N106-S108 PolarHBondContact OD1-N 2.99Å; N106-S108 VanDerWaalsContact OD1-N 3.08Å; N106-S108 PolarHBondContact OD1-OG 3.29Å; N106-S108 VanDerWaalsContact OD1-OG 3.05Å; N106-V128 HydrophobicContact CB-CG1 3.85Å; N106-V128 VanDerWaalsContact CG-CG1 3.48Å; N106-V128 VanDerWaalsContact ND2-CG1 3.35Å; N106-V128 WeakPolarHBondContact ND2-CG1 3.38Å; N106-V128 WeakPolarHBondContact O-CG1 3.26Å
107G96.8Very high97.7Very high40 Ų4045.5 Ų45.541%0.41224%0.241SC..SBendtrans87.810.3-178.900000116Y104 K130Y104-G107 PolarHBondContact O-N 3.05Å; G107-K130 PolarHBondContact O-NZ 2.78Å; G107-K130 VanDerWaalsContact O-NZ 3.13Å
108S98.4Very high97.8Very high3 Ų346.4 Ų46.42%0.02125%0.247CC..  trans-81.1160.7163.169.60000111.4Y104 N106 Y125 V126Y104-S108 WeakPolarHBondContact CD2-OG 3.46Å; Y104-S108 PolarHBondContact N-O 2.66Å; N106-S108 PolarHBondContact OD1-N 2.99Å; N106-S108 VanDerWaalsContact OD1-N 3.08Å; N106-S108 PolarHBondContact OD1-OG 3.29Å; N106-S108 VanDerWaalsContact OD1-OG 3.05Å; S108-Y125 PolarHBondContact OG-OH 2.92Å; S108-V126 CarbonylContact C-O 3.48Å; S108-V126 VanDerWaalsContact CA-O 3.22Å; S108-V126 WeakPolarHBondContact CA-O 3.44Å; S108-V126 WeakPolarHBondContact CB-O 3.4Å
109T98.5Very high97.8Very high43 Ų4345.8 Ų45.826%0.26424%0.237SC..EExtended strand (participates in β ladder)trans-138.1149.5178.562.30000112.5M102 K103 Y125 V126M102-T109 CarbonylContact O-C 3.49Å; M102-T109 VanDerWaalsContact O-CA 3.25Å; M102-T109 WeakPolarHBondContact O-CA 3.31Å; K103-T109 HydrophobicContact CB-CG2 4.42Å; K103-T109 HydrophobicContact CG-CG2 4.2Å; T109-Y125 CarbonylContact O-C 3.56Å; T109-Y125 WeakPolarHBondContact O-CA 3.36Å; T109-Y125 WeakPolarHBondContact O-CD2 3.22Å; T109-V126 PolarHBondContact N-O 3.13Å; T109-V126 PolarHBondContact O-N 2.93Å
110Y98.6Very high97.9Very high0 Ų042.4 Ų42.40%023%0.226CC..EExtended strand (participates in β ladder)trans-125.2131.8166177.5-83.7000109.2L101 M102 D113 W114 Q119 K124 Y125 F137L101-Y110 CarbonylContact C-O 3.47Å; L101-Y110 WeakPolarHBondContact CA-O 3.31Å; M102-Y110 PolarHBondContact N-O 2.9Å; M102-Y110 PolarHBondContact O-N 2.9Å; Y110-D113 PolarHBondContact OH-N 2.98Å; Y110-D113 PolarHBondContact OH-O 3.4Å; Y110-D113 VanDerWaalsContact OH-O 3.06Å; Y110-W114 AromaticContact CD1-CE2 3.56Å; Y110-W114 HydrophobicContact CD1-CH2 4.1Å; Y110-W114 AromaticContact CD1-CZ2 3.26Å; Y110-W114 HydrophobicContact CD1-CZ2 3.26Å; Y110-W114 AromaticContact CD1-NE1 3.63Å; Y110-W114 HydrophobicContact CE1-CD2 4.4Å; Y110-W114 AromaticContact CE1-CE2 3.64Å; Y110-W114 AromaticContact CE1-CZ2 3.79Å; Y110-W114 HydrophobicContact CE1-CZ2 3.79Å; Y110-W114 AromaticContact CE1-NE1 3.54Å; Y110-W114 HydrophobicContact CG-CH2 4.49Å; Y110-W114 AromaticContact CG-CZ2 3.98Å; Y110-W114 HydrophobicContact CG-CZ2 3.98Å; Y110-Q119 HydrophobicContact CD1-CG 4.19Å; Y110-Q119 HydrophobicContact CD2-CB 4.44Å; Y110-Q119 HydrophobicContact CD2-CG 3.77Å; Y110-Q119 HydrophobicContact CE1-CB 4.38Å; Y110-Q119 HydrophobicContact CE1-CG 4.01Å; Y110-Q119 HydrophobicContact CE2-CB 3.76Å; Y110-Q119 HydrophobicContact CE2-CG 3.58Å; Y110-Q119 HydrophobicContact CG-CG 4.06Å; Y110-K124 CarbonylContact C-O 3.52Å; Y110-K124 WeakPolarHBondContact CA-O 3.42Å; Y110-Y125 HydrophobicContact CD2-CD2 4.49Å; Y110-F137 HydrophobicContact CD2-CE1 4.18Å; Y110-F137 HydrophobicContact CD2-CE2 4.37Å; Y110-F137 HydrophobicContact CD2-CZ 4.02Å; Y110-F137 AromaticContact CE2-CD1 3.9Å; Y110-F137 HydrophobicContact CE2-CD1 3.9Å; Y110-F137 AromaticContact CE2-CD2 3.73Å; Y110-F137 HydrophobicContact CE2-CD2 3.73Å; Y110-F137 AromaticContact CE2-CE1 3.77Å; Y110-F137 HydrophobicContact CE2-CE1 3.77Å; Y110-F137 AromaticContact CE2-CE2 3.59Å; Y110-F137 HydrophobicContact CE2-CE2 3.59Å; Y110-F137 AromaticContact CE2-CG 3.88Å; Y110-F137 HydrophobicContact CE2-CG 3.88Å; Y110-F137 AromaticContact CE2-CZ 3.61Å; Y110-F137 HydrophobicContact CE2-CZ 3.61Å
111E98.5Very high97.9Very high60 Ų6043.7 Ų43.728%0.2824%0.239SC..EExtended strand (participates in β ladder)trans-132.9110.2-179.9176.9177-125.500108Y99 L101 G123 K124Y99-E111 WeakPolarHBondContact OH-CG 3.17Å; L101-E111 HydrophobicContact CD1-CB 3.97Å; L101-E111 HydrophobicContact CD1-CG 4.49Å; E111-G123 CarbonylContact O-C 3.59Å; E111-G123 WeakPolarHBondContact O-CA 3.46Å; E111-K124 HydrophobicContact CB-CB 4.46Å; E111-K124 PolarHBondContact N-O 3.12Å; E111-K124 PolarHBondContact O-N 3.32Å; E111-K124 WeakPolarHBondContact OE2-CD 3.25Å; E111-K124 VanDerWaalsContact OE2-CE 3.26Å; E111-K124 WeakPolarHBondContact OE2-CE 3.08Å; E111-K124 IonicContact OE2-NZ 2.65Å; E111-K124 PolarHBondContact OE2-NZ 3.08Å
112G98.2Very high97.9Very high1 Ų147 Ų471%0.0125%0.253CS..EExtended strand (participates in β ladder)trans163.1-158.8-170.900000114.2G100 W114 H122G100-G112 PolarHBondContact N-O 3.43Å; G100-G112 PolarHBondContact O-N 2.79Å; G112-W114 VanDerWaalsContact O-CD1 3.23Å; G112-W114 PolarHBondContact O-NE1 2.77Å; G112-H122 WeakPolarHBondContact CA-O 3.29Å
113D98.1Very high97.9Very high52 Ų5247.1 Ų47.128%0.27826%0.256SS..EExtended strand (participates in β ladder)trans-84.5137.8-172.1-60.2-37.7000113.6Y110 Q120 H122Y110-D113 PolarHBondContact OH-N 2.98Å; Y110-D113 PolarHBondContact OH-O 3.4Å; Y110-D113 VanDerWaalsContact OH-O 3.06Å; D113-Q120 CarbonylContact C-O 3.41Å; D113-Q120 WeakPolarHBondContact CB-O 3.35Å; D113-Q120 PolarHBondContact O-N 3.32Å; D113-Q120 VanDerWaalsContact O-N 3.08Å; D113-H122 PolarHBondContact N-O 2.95Å; D113-H122 PolarHBondContact OD2-N 2.99Å
114W98.2Very high97.9Very high6 Ų646.9 Ų46.92%0.02326%0.255CS..EExtended strand (participates in β ladder)trans-122.6140.7178-62.183000111.5Y87 R96 H97 G98 G100 M102 Y110 G112 L118 Q119Y87-W114 AromaticContact CE2-CD1 3.85Å; Y87-W114 HydrophobicContact CE2-CD2 4.23Å; Y87-W114 AromaticContact CE2-CE2 3.79Å; Y87-W114 HydrophobicContact CE2-CG 4.24Å; Y87-W114 HydrophobicContact CE2-CZ2 4.32Å; Y87-W114 AromaticContact CE2-NE1 3.55Å; R96-W114 HydrophobicContact CB-CB 4.33Å; R96-W114 HydrophobicContact CB-CD2 4.36Å; R96-W114 HydrophobicContact CB-CE3 4.43Å; R96-W114 HydrophobicContact CB-CG 4.33Å; H97-W114 CarbonylContact C-O 3.52Å; H97-W114 WeakPolarHBondContact CA-O 3.19Å; G98-W114 PolarHBondContact N-O 2.8Å; G98-W114 WeakPolarHBondContact O-CB 3.3Å; G98-W114 PolarHBondContact O-N 2.84Å; G100-W114 PolarHBondContact O-NE1 2.83Å; M102-W114 HydrophobicContact CB-CH2 4.2Å; M102-W114 HydrophobicContact CB-CZ2 3.7Å; Y110-W114 AromaticContact CD1-CE2 3.56Å; Y110-W114 HydrophobicContact CD1-CH2 4.1Å; Y110-W114 AromaticContact CD1-CZ2 3.26Å; Y110-W114 HydrophobicContact CD1-CZ2 3.26Å; Y110-W114 AromaticContact CD1-NE1 3.63Å; Y110-W114 HydrophobicContact CE1-CD2 4.4Å; Y110-W114 AromaticContact CE1-CE2 3.64Å; Y110-W114 AromaticContact CE1-CZ2 3.79Å; Y110-W114 HydrophobicContact CE1-CZ2 3.79Å; Y110-W114 AromaticContact CE1-NE1 3.54Å; Y110-W114 HydrophobicContact CG-CH2 4.49Å; Y110-W114 AromaticContact CG-CZ2 3.98Å; Y110-W114 HydrophobicContact CG-CZ2 3.98Å; G112-W114 VanDerWaalsContact O-CD1 3.23Å; G112-W114 PolarHBondContact O-NE1 2.77Å; W114-L118 CarbonylContact C-O 3.57Å; W114-L118 VanDerWaalsContact CA-O 3.31Å; W114-L118 WeakPolarHBondContact CA-O 3.36Å; W114-L118 VanDerWaalsContact CE3-C 3.5Å; W114-Q119 HydrophobicContact CE3-CG 4.12Å; W114-Q119 HydrophobicContact CH2-CG 3.51Å; W114-Q119 HydrophobicContact CZ2-CG 4.14Å; W114-Q119 HydrophobicContact CZ3-CB 4.4Å; W114-Q119 HydrophobicContact CZ3-CG 3.46Å; W114-Q119 VanDerWaalsContact CZ3-CG 3.46Å
115Y98.1Very high98Very high115 Ų11547.1 Ų47.145%0.45126%0.256SS..EExtended strand (participates in β ladder)trans-135115.4171.7-173.2-107.9000108.6H97 N117 L118H97-Y115 AromaticContact CE1-CD2 3.61Å; H97-Y115 AromaticContact CE1-CE2 3.79Å; Y115-N117 PolarHBondContact O-N 3.28Å; Y115-L118 PolarHBondContact N-O 3.24Å; Y115-L118 WeakPolarHBondContact O-CB 3.38Å; Y115-L118 PolarHBondContact O-N 3.43Å
116H96.8Very high98Very high69 Ų6946.3 Ų46.332%0.31924%0.242SC..THydrogen-bonded Turntrans43.662.7179.6-67.2-79.9000113.5E95 H97 L118E95-H116 IonicContact OE2-CE1 2.79Å; E95-H116 IonicContact OE2-CG 3.26Å; E95-H116 IonicContact OE2-ND1 3.44Å; E95-H116 PolarHBondContact OE2-ND1 2.84Å; H97-H116 AromaticContact CE1-CD2 3.86Å; H97-H116 AromaticContact CE1-NE2 3.48Å; H97-H116 PolarHBondContact CE1-NE2 2.78Å; H97-H116 AromaticContact ND1-CD2 3.76Å; H97-H116 AromaticContact ND1-CE1 3.93Å; H97-H116 AromaticContact ND1-NE2 3.51Å; H116-L118 PolarHBondContact O-N 3.04Å; H116-L118 VanDerWaalsContact O-N 3.07Å
117N97.7Very high98Very high39 Ų3943.2 Ų43.221%0.20923%0.226CC..THydrogen-bonded Turntrans65.3-0.9-178-79.9-58.2000116.9E95 R96 Y115E95-N117 VanDerWaalsContact CB-ND2 3.32Å; E95-N117 WeakPolarHBondContact CB-ND2 3.49Å; E95-N117 VanDerWaalsContact CG-ND2 3.32Å; E95-N117 WeakPolarHBondContact CG-ND2 3.18Å; E95-N117 PolarHBondContact OE1-ND2 3.48Å; R96-N117 PolarHBondContact N-OD1 3.39Å; R96-N117 PolarHBondContact NE-OD1 3.39Å; R96-N117 VanDerWaalsContact NH2-CB 3.34Å; R96-N117 PolarHBondContact NH2-O 2.94Å; R96-N117 PolarHBondContact NH2-OD1 3.15Å; R96-N117 PolarHBondContact O-N 2.98Å; Y115-N117 PolarHBondContact O-N 3.28Å
118L98.1Very high98Very high56 Ų5644.2 Ų44.229%0.29322%0.224SC..EExtended strand (participates in β ladder)trans-101.4144.4176.4-47.4179.2000111.3W114 Y115 H116 Q120 R139 N140W114-L118 CarbonylContact C-O 3.57Å; W114-L118 VanDerWaalsContact CA-O 3.31Å; W114-L118 WeakPolarHBondContact CA-O 3.36Å; W114-L118 VanDerWaalsContact CE3-C 3.5Å; Y115-L118 PolarHBondContact N-O 3.24Å; Y115-L118 WeakPolarHBondContact O-CB 3.38Å; Y115-L118 PolarHBondContact O-N 3.43Å; H116-L118 PolarHBondContact O-N 3.04Å; H116-L118 VanDerWaalsContact O-N 3.07Å; L118-Q120 PolarHBondContact O-N 2.7Å; L118-R139 HydrophobicContact CD1-CB 4.14Å; L118-R139 HydrophobicContact CD1-CG 3.93Å; L118-N140 WeakPolarHBondContact CA-OD1 3.18Å; L118-N140 VanDerWaalsContact CD2-ND2 3.31Å; L118-N140 WeakPolarHBondContact CD2-ND2 3.42Å
119Q98.1Very high97.9Very high14 Ų1449.2 Ų49.27%0.06525%0.25CS..EExtended strand (participates in β ladder)trans-67.7120.7163.9-58.3165.4-15.200107.8Y104 Y110 W114 F137 R139 N140Y104-Q119 PolarHBondContact OH-NE2 2.99Å; Y104-Q119 VanDerWaalsContact OH-NE2 3.1Å; Y110-Q119 HydrophobicContact CD1-CG 4.19Å; Y110-Q119 HydrophobicContact CD2-CB 4.44Å; Y110-Q119 HydrophobicContact CD2-CG 3.77Å; Y110-Q119 HydrophobicContact CE1-CB 4.38Å; Y110-Q119 HydrophobicContact CE1-CG 4.01Å; Y110-Q119 HydrophobicContact CE2-CB 3.76Å; Y110-Q119 HydrophobicContact CE2-CG 3.58Å; Y110-Q119 HydrophobicContact CG-CG 4.06Å; W114-Q119 HydrophobicContact CE3-CG 4.12Å; W114-Q119 HydrophobicContact CH2-CG 3.51Å; W114-Q119 HydrophobicContact CZ2-CG 4.14Å; W114-Q119 HydrophobicContact CZ3-CB 4.4Å; W114-Q119 HydrophobicContact CZ3-CG 3.46Å; W114-Q119 VanDerWaalsContact CZ3-CG 3.46Å; Q119-F137 HydrophobicContact CB-CB 4.06Å; Q119-F137 HydrophobicContact CB-CD1 3.97Å; Q119-F137 HydrophobicContact CB-CG 4.18Å; Q119-R139 PolarHBondContact O-N 3.35Å; Q119-N140 PolarHBondContact N-OD1 3.36Å; Q119-N140 PolarHBondContact O-N 2.78Å; Q119-N140 VanDerWaalsContact O-N 3.1Å
120Q97.9Very high97.8Very high53 Ų5352.8 Ų52.825%0.24826%0.262CS..EExtended strand (participates in β ladder)trans-160.7125.5-176.4-176.6172.3-50.900110.5D113 L118 F137 F138D113-Q120 CarbonylContact C-O 3.41Å; D113-Q120 WeakPolarHBondContact CB-O 3.35Å; D113-Q120 PolarHBondContact O-N 3.32Å; D113-Q120 VanDerWaalsContact O-N 3.08Å; L118-Q120 PolarHBondContact O-N 2.7Å; Q120-F137 VanDerWaalsContact CA-O 3.3Å; Q120-F137 WeakPolarHBondContact CA-O 3.45Å; Q120-F138 HydrophobicContact CG-CD2 4.27Å
121G97.6Very high97.7Very high29 Ų2954.2 Ų54.230%0.29927%0.27SS..EExtended strand (participates in β ladder)trans108.8-154.3-16700000110.8E136 F137G121-E136 CarbonylContact O-C 3.24Å; G121-E136 WeakPolarHBondContact O-CA 3.37Å; G121-F137 PolarHBondContact N-O 3.39Å; G121-F137 PolarHBondContact O-N 3.49Å
122H97.9Very high97.7Very high117 Ų11755.5 Ų55.554%0.54227%0.274SS..EExtended strand (participates in β ladder)trans-84.2146.8178.1-67-40.6000111.4G112 D113 E136G112-H122 WeakPolarHBondContact CA-O 3.29Å; D113-H122 PolarHBondContact N-O 2.95Å; D113-H122 PolarHBondContact OD2-N 2.99Å; H122-E136 IonicContact CE1-OE1 2.99Å; H122-E136 PolarHBondContact CE1-OE1 3.1Å; H122-E136 VanDerWaalsContact ND1-CG 3.31Å; H122-E136 WeakPolarHBondContact ND1-CG 3.4Å
123G98.2Very high97.7Very high9 Ų955.5 Ų55.59%0.09327%0.274CS..EExtended strand (participates in β ladder)trans-163.7163.4175.500000115.1E111 V134 G135E111-G123 CarbonylContact O-C 3.59Å; E111-G123 WeakPolarHBondContact O-CA 3.46Å; G123-V134 WeakPolarHBondContact O-CA 3.47Å; G123-G135 PolarHBondContact N-O 3.35Å; G123-G135 PolarHBondContact O-N 2.84Å
124K98.6Very high97.7Very high77 Ų7755.8 Ų55.834%0.33528%0.278SS..EExtended strand (participates in β ladder)trans-116.2115.3174.5167.8-179.6148.9-153.30108Y110 E111 Y133 V134Y110-K124 CarbonylContact C-O 3.52Å; Y110-K124 WeakPolarHBondContact CA-O 3.42Å; E111-K124 HydrophobicContact CB-CB 4.46Å; E111-K124 PolarHBondContact N-O 3.12Å; E111-K124 PolarHBondContact O-N 3.32Å; E111-K124 WeakPolarHBondContact OE2-CD 3.25Å; E111-K124 VanDerWaalsContact OE2-CE 3.26Å; E111-K124 WeakPolarHBondContact OE2-CE 3.08Å; E111-K124 IonicContact OE2-NZ 2.65Å; E111-K124 PolarHBondContact OE2-NZ 3.08Å; K124-Y133 CarbonylContact C-O 3.51Å; K124-Y133 VanDerWaalsContact CA-O 3.28Å; K124-Y133 WeakPolarHBondContact CA-O 3.21Å; K124-V134 HydrophobicContact CB-CG2 4.15Å; K124-V134 HydrophobicContact CG-CG2 4.12Å
125Y98.6Very high97.7Very high61 Ų6156.1 Ų56.124%0.23928%0.283CS..EExtended strand (participates in β ladder)trans-111.1130.8174.3179.1-107.6000109.8Y104 S108 T109 Y110 D127 K132 Y133Y104-Y125 HydrophobicContact CE2-CE2 4.17Å; S108-Y125 PolarHBondContact OG-OH 2.92Å; T109-Y125 CarbonylContact O-C 3.56Å; T109-Y125 WeakPolarHBondContact O-CA 3.36Å; T109-Y125 WeakPolarHBondContact O-CD2 3.22Å; Y110-Y125 HydrophobicContact CD2-CD2 4.49Å; Y125-D127 HydrophobicContact CE1-CB 3.78Å; Y125-K132 CarbonylContact O-C 3.49Å; Y125-K132 WeakPolarHBondContact O-CA 3.16Å; Y125-Y133 PolarHBondContact N-O 2.88Å; Y125-Y133 PolarHBondContact O-N 3Å
126V98.4Very high97.7Very high27 Ų2753.9 Ų53.916%0.16428%0.276CS..EExtended strand (participates in β ladder)trans-120.4120.9173.2-176.80000107.8S108 T109 K130 N131 K132S108-V126 CarbonylContact C-O 3.48Å; S108-V126 VanDerWaalsContact CA-O 3.22Å; S108-V126 WeakPolarHBondContact CA-O 3.44Å; S108-V126 WeakPolarHBondContact CB-O 3.4Å; T109-V126 PolarHBondContact N-O 3.13Å; T109-V126 PolarHBondContact O-N 2.93Å; V126-K130 HydrophobicContact CG1-CD 4.24Å; V126-N131 WeakPolarHBondContact CA-O 3.49Å; V126-K132 HydrophobicContact CG2-CB 4.31Å; V126-K132 HydrophobicContact CG2-CG 4.31Å
127D96.9Very high97.8Very high36 Ų3651.1 Ų51.119%0.19326%0.263CS..  trans-80.8-174.6-178.668.721.8000113.4Y125 D129 K130 N131Y125-D127 HydrophobicContact CE1-CB 3.78Å; D127-D129 VanDerWaalsContact C-N 3.31Å; D127-D129 VanDerWaalsContact OD1-C 3.29Å; D127-D129 WeakPolarHBondContact OD1-CA 3.44Å; D127-D129 PolarHBondContact OD1-N 2.81Å; D127-K130 PolarHBondContact O-N 3.34Å; D127-K130 PolarHBondContact OD1-N 3.15Å; D127-N131 PolarHBondContact N-O 3.01Å; D127-N131 PolarHBondContact OD1-N 2.79Å; D127-N131 PolarHBondContact OD1-ND2 2.78Å; D127-N131 WeakPolarHBondContact OD2-CB 3.47Å; D127-N131 PolarHBondContact OD2-ND2 3.24Å
128V97.2Very high97.8Very high62 Ų6253.7 Ų53.738%0.37627%0.273SS..THydrogen-bonded Turntrans-65.1-37.5179.9-620000111.7N106 K130N106-V128 HydrophobicContact CB-CG1 3.85Å; N106-V128 VanDerWaalsContact CG-CG1 3.48Å; N106-V128 VanDerWaalsContact ND2-CG1 3.35Å; N106-V128 WeakPolarHBondContact ND2-CG1 3.38Å; N106-V128 WeakPolarHBondContact O-CG1 3.26Å; V128-K130 PolarHBondContact O-N 2.85Å
129D96.1Very high97.8Very high107 Ų10758.8 Ų58.857%0.57229%0.288SS*.THydrogen-bonded Turntrans-82.99179.1-56.8-38.3000112.6D127 N131 H151D127-D129 VanDerWaalsContact C-N 3.31Å; D127-D129 VanDerWaalsContact OD1-C 3.29Å; D127-D129 WeakPolarHBondContact OD1-CA 3.44Å; D127-D129 PolarHBondContact OD1-N 2.81Å; D129-N131 PolarHBondContact O-N 2.82Å; D129-H151 PolarHBondContact O-CD2 2.88Å; D129-H151 PolarHBondContact O-NE2 2.92Å
130K96.3Very high97.7Very high119 Ų11961.6 Ų61.652%0.51730%0.304SS..  trans63.916.5179.5-48.5-53.9168.2-1540115.7G107 V126 D127 V128 K132G107-K130 PolarHBondContact O-NZ 2.78Å; G107-K130 VanDerWaalsContact O-NZ 3.13Å; V126-K130 HydrophobicContact CG1-CD 4.24Å; D127-K130 PolarHBondContact O-N 3.34Å; D127-K130 PolarHBondContact OD1-N 3.15Å; V128-K130 PolarHBondContact O-N 2.85Å; K130-K132 PolarHBondContact O-N 2.82Å
131N96.9Very high97.8Very high29 Ų2962.9 Ų62.916%0.15531%0.309CS..  trans-67.6132.5166.6-42.9-68.5000109V126 D127 D129 L148 Y149 S150 H151V126-N131 WeakPolarHBondContact CA-O 3.49Å; D127-N131 PolarHBondContact N-O 3.01Å; D127-N131 PolarHBondContact OD1-N 2.79Å; D127-N131 PolarHBondContact OD1-ND2 2.78Å; D127-N131 WeakPolarHBondContact OD2-CB 3.47Å; D127-N131 PolarHBondContact OD2-ND2 3.24Å; D129-N131 PolarHBondContact O-N 2.82Å; N131-L148 HydrophobicContact CB-CD1 4.34Å; N131-Y149 CarbonylContact C-O 3.58Å; N131-Y149 VanDerWaalsContact CA-O 3.28Å; N131-Y149 WeakPolarHBondContact CA-O 3.28Å; N131-S150 VanDerWaalsContact OD1-CA 3.22Å; N131-S150 WeakPolarHBondContact OD1-CA 3.37Å; N131-S150 WeakPolarHBondContact OD1-CB 3.25Å; N131-H151 PolarHBondContact OD1-N 3.31Å
132K98.3Very high97.8Very high88 Ų8863.1 Ų63.138%0.38330%0.301SS..EExtended strand (participates in β ladder)trans-111.3117.7-172.8172.1-171.3168.7-168.20109.7Y125 V126 K130 V134 L148 Y149Y125-K132 CarbonylContact O-C 3.49Å; Y125-K132 WeakPolarHBondContact O-CA 3.16Å; V126-K132 HydrophobicContact CG2-CB 4.31Å; V126-K132 HydrophobicContact CG2-CG 4.31Å; K130-K132 PolarHBondContact O-N 2.82Å; K132-V134 HydrophobicContact CD-CG2 4.4Å; K132-V134 VanDerWaalsContact CE-CG2 3.43Å; K132-V134 HydrophobicContact CG-CG2 4.12Å; K132-L148 CarbonylContact O-C 3.58Å; K132-L148 WeakPolarHBondContact O-CA 3.26Å; K132-Y149 HydrophobicContact CD-CD2 4.3Å; K132-Y149 HydrophobicContact CG-CD2 4.38Å; K132-Y149 PolarHBondContact N-O 3.08Å; K132-Y149 WeakPolarHBondContact O-CD2 3.32Å; K132-Y149 PolarHBondContact O-N 3.05Å
133Y98.4Very high97.8Very high1 Ų159.4 Ų59.40%0.00429%0.286CS..EExtended strand (participates in β ladder)trans-98.4140.2163.9178.3-100.4000110.5K124 Y125 E136 F137 K142 C147 L148 W159K124-Y133 CarbonylContact C-O 3.51Å; K124-Y133 VanDerWaalsContact CA-O 3.28Å; K124-Y133 WeakPolarHBondContact CA-O 3.21Å; Y125-Y133 PolarHBondContact N-O 2.88Å; Y125-Y133 PolarHBondContact O-N 3Å; Y133-E136 PolarHBondContact OH-N 2.92Å; Y133-E136 PolarHBondContact OH-O 2.89Å; Y133-E136 VanDerWaalsContact OH-O 3.09Å; Y133-F137 HydrophobicContact CD1-CE1 4.48Å; Y133-F137 AromaticContact CD1-CE2 3.55Å; Y133-F137 HydrophobicContact CD1-CE2 3.55Å; Y133-F137 AromaticContact CD1-CZ 3.46Å; Y133-F137 HydrophobicContact CD1-CZ 3.46Å; Y133-F137 VanDerWaalsContact CD1-CZ 3.46Å; Y133-F137 HydrophobicContact CE1-CD2 4.13Å; Y133-F137 AromaticContact CE1-CE2 3.43Å; Y133-F137 HydrophobicContact CE1-CE2 3.43Å; Y133-F137 VanDerWaalsContact CE1-CE2 3.43Å; Y133-F137 AromaticContact CE1-CZ 3.66Å; Y133-F137 HydrophobicContact CE1-CZ 3.66Å; Y133-K142 HydrophobicContact CD1-CD 4.18Å; Y133-K142 HydrophobicContact CD1-CG 3.94Å; Y133-K142 HydrophobicContact CD2-CD 3.7Å; Y133-K142 HydrophobicContact CD2-CG 4.26Å; Y133-K142 HydrophobicContact CE1-CB 4.11Å; Y133-K142 HydrophobicContact CE1-CD 4.23Å; Y133-K142 HydrophobicContact CE1-CG 3.7Å; Y133-K142 HydrophobicContact CE2-CB 4.25Å; Y133-K142 HydrophobicContact CE2-CD 3.76Å; Y133-K142 HydrophobicContact CE2-CG 4.05Å; Y133-K142 HydrophobicContact CG-CD 3.9Å; Y133-K142 HydrophobicContact CG-CG 4.18Å; Y133-C147 CarbonylContact C-O 3.49Å; Y133-C147 VanDerWaalsContact CA-O 3.28Å; Y133-C147 WeakPolarHBondContact CA-O 3.34Å; Y133-C147 VanDerWaalsContact CD2-O 3.32Å; Y133-C147 WeakPolarHBondContact CD2-O 3.13Å; Y133-L148 HydrophobicContact CD2-CB 4.34Å; Y133-W159 AromaticContact CD2-CZ2 3.99Å; Y133-W159 HydrophobicContact CD2-CZ2 3.99Å; Y133-W159 AromaticContact CE2-CD1 3.96Å; Y133-W159 AromaticContact CE2-CD2 3.98Å; Y133-W159 HydrophobicContact CE2-CD2 3.98Å; Y133-W159 AromaticContact CE2-CE2 3.51Å; Y133-W159 HydrophobicContact CE2-CG 4.23Å; Y133-W159 AromaticContact CE2-CZ2 3.85Å; Y133-W159 HydrophobicContact CE2-CZ2 3.85Å; Y133-W159 AromaticContact CE2-NE1 3.55Å
134V98.3Very high97.7Very high58 Ų5859.7 Ų59.735%0.35229%0.288SS..EExtended strand (participates in β ladder)trans-136.9120.2169-178.20000108G123 K124 K132 G146 C147G123-V134 WeakPolarHBondContact O-CA 3.47Å; K124-V134 HydrophobicContact CB-CG2 4.15Å; K124-V134 HydrophobicContact CG-CG2 4.12Å; K132-V134 HydrophobicContact CD-CG2 4.4Å; K132-V134 VanDerWaalsContact CE-CG2 3.43Å; K132-V134 HydrophobicContact CG-CG2 4.12Å; V134-G146 WeakPolarHBondContact O-CA 3.38Å; V134-C147 PolarHBondContact N-O 3Å; V134-C147 PolarHBondContact O-N 3.03Å
135G97.8Very high97.6Very high13 Ų1358.3 Ų58.313%0.13429%0.287CS..EExtended strand (participates in β ladder)trans167.3-160-175.700000112G123 P145G123-G135 PolarHBondContact N-O 3.35Å; G123-G135 PolarHBondContact O-N 2.84Å; G135-P145 WeakPolarHBondContact CA-O 3.26Å
136E98Very high97.5Very high67 Ų6755.7 Ų55.731%0.31328%0.279SS..EExtended strand (participates in β ladder)trans-82.7149179.7-84.3171.3-142.600114.5G121 H122 Y133 K142 N143 P145G121-E136 CarbonylContact O-C 3.24Å; G121-E136 WeakPolarHBondContact O-CA 3.37Å; H122-E136 IonicContact CE1-OE1 2.99Å; H122-E136 PolarHBondContact CE1-OE1 3.1Å; H122-E136 VanDerWaalsContact ND1-CG 3.31Å; H122-E136 WeakPolarHBondContact ND1-CG 3.4Å; Y133-E136 PolarHBondContact OH-N 2.92Å; Y133-E136 PolarHBondContact OH-O 2.89Å; Y133-E136 VanDerWaalsContact OH-O 3.09Å; E136-K142 WeakPolarHBondContact O-CA 3.34Å; E136-N143 CarbonylContact C-O 3.45Å; E136-N143 WeakPolarHBondContact CB-O 3.48Å; E136-N143 PolarHBondContact O-N 3.35Å; E136-N143 VanDerWaalsContact O-O 3.08Å; E136-P145 PolarHBondContact N-O 3.02Å; E136-P145 VanDerWaalsContact N-O 3.12Å
137F98.4Very high97.5Very high11 Ų1155.8 Ų55.85%0.04828%0.28CS..EExtended strand (participates in β ladder)trans-125.9142.2173.7-72.5-100.4000109.8Y110 Q119 Q120 G121 Y133 K141 K142Y110-F137 HydrophobicContact CD2-CE1 4.18Å; Y110-F137 HydrophobicContact CD2-CE2 4.37Å; Y110-F137 HydrophobicContact CD2-CZ 4.02Å; Y110-F137 AromaticContact CE2-CD1 3.9Å; Y110-F137 HydrophobicContact CE2-CD1 3.9Å; Y110-F137 AromaticContact CE2-CD2 3.73Å; Y110-F137 HydrophobicContact CE2-CD2 3.73Å; Y110-F137 AromaticContact CE2-CE1 3.77Å; Y110-F137 HydrophobicContact CE2-CE1 3.77Å; Y110-F137 AromaticContact CE2-CE2 3.59Å; Y110-F137 HydrophobicContact CE2-CE2 3.59Å; Y110-F137 AromaticContact CE2-CG 3.88Å; Y110-F137 HydrophobicContact CE2-CG 3.88Å; Y110-F137 AromaticContact CE2-CZ 3.61Å; Y110-F137 HydrophobicContact CE2-CZ 3.61Å; Q119-F137 HydrophobicContact CB-CB 4.06Å; Q119-F137 HydrophobicContact CB-CD1 3.97Å; Q119-F137 HydrophobicContact CB-CG 4.18Å; Q120-F137 VanDerWaalsContact CA-O 3.3Å; Q120-F137 WeakPolarHBondContact CA-O 3.45Å; G121-F137 PolarHBondContact N-O 3.39Å; G121-F137 PolarHBondContact O-N 3.49Å; Y133-F137 HydrophobicContact CD1-CE1 4.48Å; Y133-F137 AromaticContact CD1-CE2 3.55Å; Y133-F137 HydrophobicContact CD1-CE2 3.55Å; Y133-F137 AromaticContact CD1-CZ 3.46Å; Y133-F137 HydrophobicContact CD1-CZ 3.46Å; Y133-F137 VanDerWaalsContact CD1-CZ 3.46Å; Y133-F137 HydrophobicContact CE1-CD2 4.13Å; Y133-F137 AromaticContact CE1-CE2 3.43Å; Y133-F137 HydrophobicContact CE1-CE2 3.43Å; Y133-F137 VanDerWaalsContact CE1-CE2 3.43Å; Y133-F137 AromaticContact CE1-CZ 3.66Å; Y133-F137 HydrophobicContact CE1-CZ 3.66Å; F137-K141 CarbonylContact C-O 3.5Å; F137-K141 VanDerWaalsContact CA-O 3.29Å; F137-K141 WeakPolarHBondContact CA-O 3.47Å; F137-K142 HydrophobicContact CE1-CG 4.37Å
138F98.2Very high97.5Very high93 Ų9354.9 Ų54.941%0.40828%0.276SS..EExtended strand (participates in β ladder)trans-137.8121.6167.7-174-106.8000109Q120 N140 K141 N143Q120-F138 HydrophobicContact CG-CD2 4.27Å; F138-N140 PolarHBondContact O-N 3.19Å; F138-K141 PolarHBondContact N-O 2.9Å; F138-K141 PolarHBondContact O-N 3.09Å; F138-K141 VanDerWaalsContact O-N 3.11Å; F138-N143 HydrophobicContact CB-CB 3.89Å
139R97.2Very high97.4Very high163 Ų16356.9 Ų56.962%0.61528%0.277SS*.THydrogen-bonded Turntrans49.253.9178.4-58.5-175.7173.8178.9-1.6113.6L118 Q119 K141L118-R139 HydrophobicContact CD1-CB 4.14Å; L118-R139 HydrophobicContact CD1-CG 3.93Å; Q119-R139 PolarHBondContact O-N 3.35Å; R139-K141 VanDerWaalsContact C-N 3.31Å; R139-K141 PolarHBondContact O-N 2.86Å
140N97.6Very high97.4Very high73 Ų7353.2 Ų53.239%0.3926%0.26SS..THydrogen-bonded Turntrans64.122.9-178-57.1-43.8000115.9L118 Q119 F138L118-N140 WeakPolarHBondContact CA-OD1 3.18Å; L118-N140 VanDerWaalsContact CD2-ND2 3.31Å; L118-N140 WeakPolarHBondContact CD2-ND2 3.42Å; Q119-N140 PolarHBondContact N-OD1 3.36Å; Q119-N140 PolarHBondContact O-N 2.78Å; Q119-N140 VanDerWaalsContact O-N 3.1Å; F138-N140 PolarHBondContact O-N 3.19Å
141K98Very high97.1Very high81 Ų8154 Ų5435%0.35227%0.265SS..EExtended strand (participates in β ladder)trans-132.6144.3174.8-53.5-176.8-167.3174.30111F137 F138 R139 N143 N161 N162F137-K141 CarbonylContact C-O 3.5Å; F137-K141 VanDerWaalsContact CA-O 3.29Å; F137-K141 WeakPolarHBondContact CA-O 3.47Å; F138-K141 PolarHBondContact N-O 2.9Å; F138-K141 PolarHBondContact O-N 3.09Å; F138-K141 VanDerWaalsContact O-N 3.11Å; R139-K141 VanDerWaalsContact C-N 3.31Å; R139-K141 PolarHBondContact O-N 2.86Å; K141-N143 PolarHBondContact O-N 3.23Å; K141-N161 HydrophobicContact CD-CB 3.87Å; K141-N161 VanDerWaalsContact CD-OD1 3.24Å; K141-N161 WeakPolarHBondContact CD-OD1 3.43Å; K141-N161 PolarHBondContact NZ-OD1 3.39Å; K141-N162 VanDerWaalsContact CA-OD1 3.29Å; K141-N162 WeakPolarHBondContact CA-OD1 3.49Å
142K98.1Very high96.8Very high33 Ų3360 Ų6014%0.14329%0.29CS..EExtended strand (participates in β ladder)trans-56.6130.7166.7-52.8172.5178.8178.80109Y133 E136 F137 W159 N161 N162Y133-K142 HydrophobicContact CD1-CD 4.18Å; Y133-K142 HydrophobicContact CD1-CG 3.94Å; Y133-K142 HydrophobicContact CD2-CD 3.7Å; Y133-K142 HydrophobicContact CD2-CG 4.26Å; Y133-K142 HydrophobicContact CE1-CB 4.11Å; Y133-K142 HydrophobicContact CE1-CD 4.23Å; Y133-K142 HydrophobicContact CE1-CG 3.7Å; Y133-K142 HydrophobicContact CE2-CB 4.25Å; Y133-K142 HydrophobicContact CE2-CD 3.76Å; Y133-K142 HydrophobicContact CE2-CG 4.05Å; Y133-K142 HydrophobicContact CG-CD 3.9Å; Y133-K142 HydrophobicContact CG-CG 4.18Å; E136-K142 WeakPolarHBondContact O-CA 3.34Å; F137-K142 HydrophobicContact CE1-CG 4.37Å; K142-W159 HydrophobicContact CB-CB 4.16Å; K142-W159 HydrophobicContact CB-CD2 4.07Å; K142-W159 HydrophobicContact CB-CE3 3.86Å; K142-W159 HydrophobicContact CB-CG 4.22Å; K142-W159 HydrophobicContact CD-CD2 4.05Å; K142-W159 HydrophobicContact CD-CE3 3.51Å; K142-W159 HydrophobicContact CD-CH2 3.88Å; K142-W159 HydrophobicContact CD-CZ2 4.38Å; K142-W159 HydrophobicContact CD-CZ3 3.42Å; K142-W159 VanDerWaalsContact CD-CZ3 3.42Å; K142-W159 HydrophobicContact CG-CE3 4.36Å; K142-N161 PolarHBondContact O-N 3.21Å; K142-N162 PolarHBondContact N-OD1 3.03Å; K142-N162 PolarHBondContact O-N 2.64Å
143N97.6Very high96.4Very high40 Ų4058 Ų5821%0.21428%0.281CS..EExtended strand (participates in β ladder)trans-147.5170.6179.7-136.5-38.1000108.1E136 F138 K141 W159E136-N143 CarbonylContact C-O 3.45Å; E136-N143 WeakPolarHBondContact CB-O 3.48Å; E136-N143 PolarHBondContact O-N 3.35Å; E136-N143 VanDerWaalsContact O-O 3.08Å; F138-N143 HydrophobicContact CB-CB 3.89Å; K141-N143 PolarHBondContact O-N 3.23Å; N143-W159 CarbonylContact C-O 3.56Å; N143-W159 VanDerWaalsContact CA-O 3.3Å; N143-W159 WeakPolarHBondContact CA-O 3.24Å; N143-W159 PolarHBondContact OD1-O 2.88Å
144G96.4Very high96.3Very high14 Ų1459.2 Ų59.214%0.14429%0.29CS..EExtended strand (participates in β ladder)trans57.9-158.9176.300000113.9Y158 W159G144-Y158 WeakPolarHBondContact O-CA 3.07Å; G144-W159 PolarHBondContact N-O 3.36Å; G144-W159 PolarHBondContact O-N 2.8Å
145P96.7Very high96.2Very high48 Ų4856.5 Ų56.531%0.31227%0.273SS..EExtended strand (participates in β ladder)trans-68.3139.4175.927.6-35.1000112.7G135 E136G135-P145 WeakPolarHBondContact CA-O 3.26Å; E136-P145 PolarHBondContact N-O 3.02Å; E136-P145 VanDerWaalsContact N-O 3.12Å
146G96.9Very high96.1Very high6 Ų659.7 Ų59.76%0.06229%0.287CS..EExtended strand (participates in β ladder)trans-170.1149.817500000116.4V134 G157 W159V134-G146 WeakPolarHBondContact O-CA 3.38Å; G146-G157 PolarHBondContact N-O 2.84Å; G146-G157 PolarHBondContact O-N 2.87Å; G146-W159 PolarHBondContact O-NE1 3.13Å
147C97.6Very high96Very high30 Ų3057.1 Ų57.120%0.20328%0.278CS..EExtended strand (participates in β ladder)trans-102.2126.9177.8-58.50000110.4Y133 V134 Y149 Y155 I156Y133-C147 CarbonylContact C-O 3.49Å; Y133-C147 VanDerWaalsContact CA-O 3.28Å; Y133-C147 WeakPolarHBondContact CA-O 3.34Å; Y133-C147 VanDerWaalsContact CD2-O 3.32Å; Y133-C147 WeakPolarHBondContact CD2-O 3.13Å; V134-C147 PolarHBondContact N-O 3Å; V134-C147 PolarHBondContact O-N 3.03Å; C147-Y149 HydrophobicContact CB-CE2 3.64Å; C147-Y155 CarbonylContact C-O 3.54Å; C147-Y155 VanDerWaalsContact CA-O 3.26Å; C147-Y155 WeakPolarHBondContact CA-O 3.42Å; C147-I156 HydrophobicContact CB-CG1 4.4Å
148L97.8Very high95.9Very high17 Ų1761 Ų619%0.08929%0.293CS..EExtended strand (participates in β ladder)trans-108.8133.8165.3174.663.4000109.4N131 K132 Y133 F153 S154 Y155 W159N131-L148 HydrophobicContact CB-CD1 4.34Å; K132-L148 CarbonylContact O-C 3.58Å; K132-L148 WeakPolarHBondContact O-CA 3.26Å; Y133-L148 HydrophobicContact CD2-CB 4.34Å; L148-F153 HydrophobicContact CD2-CE2 3.93Å; L148-F153 HydrophobicContact CD2-CZ 4.03Å; L148-S154 CarbonylContact O-C 3.56Å; L148-S154 WeakPolarHBondContact O-CA 3.46Å; L148-S154 WeakPolarHBondContact O-CB 3.38Å; L148-Y155 PolarHBondContact N-O 2.84Å; L148-Y155 PolarHBondContact O-N 3.1Å; L148-W159 HydrophobicContact CB-CH2 4.06Å; L148-W159 HydrophobicContact CB-CZ2 3.72Å; L148-W159 HydrophobicContact CD2-CH2 3.9Å; L148-W159 HydrophobicContact CD2-CZ2 4.41Å
149Y96Very high95.9Very high103 Ų10357.1 Ų57.140%0.40428%0.275SS..EExtended strand (participates in β ladder)trans-118.4122.4170.7-52.6-89.6000107.9N131 K132 C147N131-Y149 CarbonylContact C-O 3.58Å; N131-Y149 VanDerWaalsContact CA-O 3.28Å; N131-Y149 WeakPolarHBondContact CA-O 3.28Å; K132-Y149 HydrophobicContact CD-CD2 4.3Å; K132-Y149 HydrophobicContact CG-CD2 4.38Å; K132-Y149 PolarHBondContact N-O 3.08Å; K132-Y149 WeakPolarHBondContact O-CD2 3.32Å; K132-Y149 PolarHBondContact O-N 3.05Å; C147-Y149 HydrophobicContact CB-CE2 3.64Å
150S94.9Very high95.9Very high31 Ų3154.2 Ų54.222%0.21727%0.267CS..  trans-129.4166.5177.475.70000110.9N131 K152 F153N131-S150 VanDerWaalsContact OD1-CA 3.22Å; N131-S150 WeakPolarHBondContact OD1-CA 3.37Å; N131-S150 WeakPolarHBondContact OD1-CB 3.25Å; S150-K152 PolarHBondContact O-N 3.38Å; S150-K152 VanDerWaalsContact O-N 3.08Å; S150-K152 PolarHBondContact OG-N 2.9Å; S150-F153 WeakPolarHBondContact CB-O 3.35Å; S150-F153 PolarHBondContact N-O 3.45Å; S150-F153 WeakPolarHBondContact OG-CD1 3.41Å; S150-F153 PolarHBondContact OG-N 2.82Å; S150-F153 PolarHBondContact OG-O 3.02Å
151H90.3Very high95.8Very high135 Ų13554.3 Ų54.363%0.62527%0.268SS*.SBendtrans-65.3-5.3173.3-69.8-70.8000114.7D129 N131 I173D129-H151 PolarHBondContact O-CD2 2.88Å; D129-H151 PolarHBondContact O-NE2 2.92Å; N131-H151 PolarHBondContact OD1-N 3.31Å; H151-I173 WeakPolarHBondContact O-CD1 3.36Å
152K89.9Confident95.8Very high155 Ų15554.3 Ų54.367%0.67427%0.272SS*.SBendtrans-115.7-31.6-177.3-65176.7-179.1176.20113.4S150 I173S150-K152 PolarHBondContact O-N 3.38Å; S150-K152 VanDerWaalsContact O-N 3.08Å; S150-K152 PolarHBondContact OG-N 2.9Å; K152-I173 WeakPolarHBondContact O-CB 3.49Å; K152-I173 WeakPolarHBondContact O-CG2 3.45Å; K152-I173 PolarHBondContact O-N 3.22Å
153F91.3Very high95.6Very high45 Ų4556.5 Ų56.520%0.19728%0.284CS..EExtended strand (participates in β ladder)trans-164.7160.7-176.165.6-88.1000111.3L148 S150 Y164 M170 K171 M172L148-F153 HydrophobicContact CD2-CE2 3.93Å; L148-F153 HydrophobicContact CD2-CZ 4.03Å; S150-F153 WeakPolarHBondContact CB-O 3.35Å; S150-F153 PolarHBondContact N-O 3.45Å; S150-F153 WeakPolarHBondContact OG-CD1 3.41Å; S150-F153 PolarHBondContact OG-N 2.82Å; S150-F153 PolarHBondContact OG-O 3.02Å; F153-Y164 WeakPolarHBondContact CE2-OH 3.5Å; F153-Y164 VanDerWaalsContact CZ-OH 3.26Å; F153-Y164 WeakPolarHBondContact CZ-OH 3.33Å; F153-M170 HydrophobicContact CD2-CG 3.94Å; F153-M170 HydrophobicContact CD2-SD 4.12Å; F153-M170 HydrophobicContact CE2-SD 4.5Å; F153-M170 HydrophobicContact CG-CG 4.47Å; F153-K171 CarbonylContact C-O 3.59Å; F153-K171 VanDerWaalsContact CA-O 3.22Å; F153-K171 WeakPolarHBondContact CA-O 3.28Å; F153-K171 WeakPolarHBondContact CB-O 3.47Å; F153-M172 HydrophobicContact CB-CE 4.48Å; F153-M172 HydrophobicContact CB-SD 3.51Å; F153-M172 VanDerWaalsContact CB-SD 3.51Å; F153-M172 HydrophobicContact CG-SD 4.23Å
154S94.5Very high95.5Very high28 Ų2856.4 Ų56.420%0.19628%0.281CS..EExtended strand (participates in β ladder)trans-110151.5158.561.50000111L148 M170 K171L148-S154 CarbonylContact O-C 3.56Å; L148-S154 WeakPolarHBondContact O-CA 3.46Å; L148-S154 WeakPolarHBondContact O-CB 3.38Å; S154-M170 CarbonylContact O-C 3.58Å; S154-M170 VanDerWaalsContact O-CA 3.29Å; S154-M170 WeakPolarHBondContact O-CA 3.3Å; S154-M170 WeakPolarHBondContact O-CG 3.34Å; S154-K171 PolarHBondContact N-O 3.37Å; S154-K171 PolarHBondContact O-N 3.44Å
155Y96.3Very high95.4Very high0 Ų056.8 Ų56.80%028%0.28CS..EExtended strand (participates in β ladder)trans-131.3134.7174.3174.7-85.8000108.8C147 L148 Y158 W159 Y164 I169 M170 F182C147-Y155 CarbonylContact C-O 3.54Å; C147-Y155 VanDerWaalsContact CA-O 3.26Å; C147-Y155 WeakPolarHBondContact CA-O 3.42Å; L148-Y155 PolarHBondContact N-O 2.84Å; L148-Y155 PolarHBondContact O-N 3.1Å; Y155-Y158 PolarHBondContact OH-N 2.84Å; Y155-Y158 PolarHBondContact OH-O 2.88Å; Y155-W159 AromaticContact CD1-CE2 3.81Å; Y155-W159 AromaticContact CD1-CZ2 3.67Å; Y155-W159 HydrophobicContact CD1-CZ2 3.67Å; Y155-W159 AromaticContact CD1-NE1 3.65Å; Y155-W159 AromaticContact CE1-CE2 3.87Å; Y155-W159 HydrophobicContact CE1-CZ2 4.18Å; Y155-W159 AromaticContact CE1-NE1 3.48Å; Y155-W159 HydrophobicContact CG-CZ2 4.48Å; Y155-Y164 AromaticContact CD1-CD1 3.63Å; Y155-Y164 HydrophobicContact CD1-CD1 3.63Å; Y155-Y164 AromaticContact CD1-CE1 3.69Å; Y155-Y164 HydrophobicContact CD1-CE1 3.69Å; Y155-Y164 AromaticContact CD2-CD1 3.64Å; Y155-Y164 HydrophobicContact CD2-CD1 3.64Å; Y155-Y164 AromaticContact CD2-CE1 3.73Å; Y155-Y164 HydrophobicContact CD2-CE1 3.73Å; Y155-Y164 HydrophobicContact CD2-CG 4.2Å; Y155-Y164 AromaticContact CE1-CD1 3.56Å; Y155-Y164 HydrophobicContact CE1-CD1 3.56Å; Y155-Y164 HydrophobicContact CE1-CE1 4.12Å; Y155-Y164 HydrophobicContact CE1-CG 4.49Å; Y155-Y164 AromaticContact CE2-CD1 3.57Å; Y155-Y164 HydrophobicContact CE2-CD1 3.57Å; Y155-Y164 HydrophobicContact CE2-CE1 4.17Å; Y155-Y164 AromaticContact CE2-CG 3.89Å; Y155-Y164 HydrophobicContact CE2-CG 3.89Å; Y155-Y164 AromaticContact CG-CD1 3.68Å; Y155-Y164 HydrophobicContact CG-CD1 3.68Å; Y155-Y164 AromaticContact CG-CE1 3.48Å; Y155-Y164 HydrophobicContact CG-CE1 3.48Å; Y155-Y164 VanDerWaalsContact CG-CE1 3.48Å; Y155-Y164 AromaticContact CZ-CD1 3.54Å; Y155-I169 CarbonylContact C-O 3.54Å; Y155-I169 WeakPolarHBondContact CA-O 3.29Å; Y155-M170 HydrophobicContact CD2-CB 4.09Å; Y155-M170 HydrophobicContact CD2-CG 4.33Å; Y155-F182 HydrophobicContact CD2-CE2 4.46Å; Y155-F182 HydrophobicContact CD2-CZ 4.25Å; Y155-F182 AromaticContact CE2-CD2 3.97Å; Y155-F182 HydrophobicContact CE2-CD2 3.97Å; Y155-F182 HydrophobicContact CE2-CE1 4.23Å; Y155-F182 AromaticContact CE2-CE2 3.62Å; Y155-F182 HydrophobicContact CE2-CE2 3.62Å; Y155-F182 HydrophobicContact CE2-CG 4.42Å; Y155-F182 AromaticContact CE2-CZ 3.77Å; Y155-F182 HydrophobicContact CE2-CZ 3.77Å
156I97.3Very high95.3Very high81 Ų8155.5 Ų55.542%0.41528%0.275SS..EExtended strand (participates in β ladder)trans-130.8116.1174.6-58.3178.1000106.9C147 G168 I169C147-I156 HydrophobicContact CB-CG1 4.4Å; I156-G168 CarbonylContact O-C 3.48Å; I156-G168 WeakPolarHBondContact O-CA 3.25Å; I156-I169 PolarHBondContact N-O 3.4Å; I156-I169 PolarHBondContact O-N 3.36Å
157G95.2Very high95.3Very high12 Ų1260.5 Ų60.512%0.12429%0.293CS..EExtended strand (participates in β ladder)trans165.6-160.8-177.200000113.2G146 W159 Y167G146-G157 PolarHBondContact N-O 2.84Å; G146-G157 PolarHBondContact O-N 2.87Å; G157-W159 VanDerWaalsContact O-CD1 3.28Å; G157-Y167 WeakPolarHBondContact CA-O 3.42Å
158Y96.5Very high95.2Very high94 Ų9459.1 Ų59.137%0.36928%0.284SS..EExtended strand (participates in β ladder)trans-89.3141.9-175.1-74.8-92.4000113.8G144 Y155 D165 Y167 E489G144-Y158 WeakPolarHBondContact O-CA 3.07Å; Y155-Y158 PolarHBondContact OH-N 2.84Å; Y155-Y158 PolarHBondContact OH-O 2.88Å; Y158-D165 CarbonylContact C-O 3.49Å; Y158-D165 WeakPolarHBondContact CB-O 3.29Å; Y158-D165 PolarHBondContact O-N 3.09Å; Y158-D165 VanDerWaalsContact O-N 3.1Å; Y158-Y167 PolarHBondContact N-O 3.08Å; Y158-E489 PolarHBondContact OH-OE1 3.42Å
159W97Very high95Very high10 Ų1060.4 Ų60.44%0.03829%0.29CS..EExtended strand (participates in β ladder)trans-121.9145.8-177.5-65.876.1000110.9Y133 K142 N143 G144 G146 L148 Y155 G157 I163 Y164Y133-W159 AromaticContact CD2-CZ2 3.99Å; Y133-W159 HydrophobicContact CD2-CZ2 3.99Å; Y133-W159 AromaticContact CE2-CD1 3.96Å; Y133-W159 AromaticContact CE2-CD2 3.98Å; Y133-W159 HydrophobicContact CE2-CD2 3.98Å; Y133-W159 AromaticContact CE2-CE2 3.51Å; Y133-W159 HydrophobicContact CE2-CG 4.23Å; Y133-W159 AromaticContact CE2-CZ2 3.85Å; Y133-W159 HydrophobicContact CE2-CZ2 3.85Å; Y133-W159 AromaticContact CE2-NE1 3.55Å; K142-W159 HydrophobicContact CB-CB 4.16Å; K142-W159 HydrophobicContact CB-CD2 4.07Å; K142-W159 HydrophobicContact CB-CE3 3.86Å; K142-W159 HydrophobicContact CB-CG 4.22Å; K142-W159 HydrophobicContact CD-CD2 4.05Å; K142-W159 HydrophobicContact CD-CE3 3.51Å; K142-W159 HydrophobicContact CD-CH2 3.88Å; K142-W159 HydrophobicContact CD-CZ2 4.38Å; K142-W159 HydrophobicContact CD-CZ3 3.42Å; K142-W159 VanDerWaalsContact CD-CZ3 3.42Å; K142-W159 HydrophobicContact CG-CE3 4.36Å; N143-W159 CarbonylContact C-O 3.56Å; N143-W159 VanDerWaalsContact CA-O 3.3Å; N143-W159 WeakPolarHBondContact CA-O 3.24Å; N143-W159 PolarHBondContact OD1-O 2.88Å; G144-W159 PolarHBondContact N-O 3.36Å; G144-W159 PolarHBondContact O-N 2.8Å; G146-W159 PolarHBondContact O-NE1 3.13Å; L148-W159 HydrophobicContact CB-CH2 4.06Å; L148-W159 HydrophobicContact CB-CZ2 3.72Å; L148-W159 HydrophobicContact CD2-CH2 3.9Å; L148-W159 HydrophobicContact CD2-CZ2 4.41Å; Y155-W159 AromaticContact CD1-CE2 3.81Å; Y155-W159 AromaticContact CD1-CZ2 3.67Å; Y155-W159 HydrophobicContact CD1-CZ2 3.67Å; Y155-W159 AromaticContact CD1-NE1 3.65Å; Y155-W159 AromaticContact CE1-CE2 3.87Å; Y155-W159 HydrophobicContact CE1-CZ2 4.18Å; Y155-W159 AromaticContact CE1-NE1 3.48Å; Y155-W159 HydrophobicContact CG-CZ2 4.48Å; G157-W159 VanDerWaalsContact O-CD1 3.28Å; W159-I163 CarbonylContact C-O 3.54Å; W159-I163 WeakPolarHBondContact CA-O 3.3Å; W159-Y164 HydrophobicContact CD2-CD1 4.39Å; W159-Y164 HydrophobicContact CE3-CD1 4.28Å; W159-Y164 HydrophobicContact CE3-CE1 4.5Å; W159-Y164 AromaticContact CH2-CD1 3.77Å; W159-Y164 HydrophobicContact CH2-CD1 3.77Å; W159-Y164 AromaticContact CH2-CE1 3.21Å; W159-Y164 HydrophobicContact CH2-CE1 3.21Å; W159-Y164 AromaticContact CZ2-CD1 3.87Å; W159-Y164 HydrophobicContact CZ2-CD1 3.87Å; W159-Y164 AromaticContact CZ2-CE1 3.5Å; W159-Y164 HydrophobicContact CZ2-CE1 3.5Å; W159-Y164 AromaticContact CZ3-CD1 3.97Å; W159-Y164 HydrophobicContact CZ3-CD1 3.97Å; W159-Y164 AromaticContact CZ3-CE1 3.77Å; W159-Y164 HydrophobicContact CZ3-CE1 3.77Å
160K97.3Very high95Very high102 Ų10255.9 Ų55.944%0.44327%0.273SS..EExtended strand (participates in β ladder)trans-140.7117.1171.8-169.3171.4-173.51700109.3N162 I163 D165K160-N162 PolarHBondContact O-N 2.79Å; K160-I163 PolarHBondContact N-O 3Å; K160-I163 WeakPolarHBondContact O-CB 3.35Å; K160-I163 PolarHBondContact O-N 2.96Å; K160-D165 HydrophobicContact CB-CB 3.62Å; K160-D165 HydrophobicContact CD-CB 4.25Å; K160-D165 WeakPolarHBondContact CD-OD1 3.43Å; K160-D165 IonicContact NZ-OD1 2.7Å
161N96.4Very high94.9Very high76 Ų7659.5 Ų59.541%0.40629%0.285SS..THydrogen-bonded Turntrans5246177.7-70.1-79.1000114.7K141 K142 I163K141-N161 HydrophobicContact CD-CB 3.87Å; K141-N161 VanDerWaalsContact CD-OD1 3.24Å; K141-N161 WeakPolarHBondContact CD-OD1 3.43Å; K141-N161 PolarHBondContact NZ-OD1 3.39Å; K142-N161 PolarHBondContact O-N 3.21Å; N161-I163 VanDerWaalsContact C-N 3.33Å
162N97.1Very high94.7Very high80 Ų8055 Ų5543%0.42827%0.265SS..THydrogen-bonded Turntrans73.26.2-174.2-58.7-43.1000117K141 K142 K160K141-N162 VanDerWaalsContact CA-OD1 3.29Å; K141-N162 WeakPolarHBondContact CA-OD1 3.49Å; K142-N162 PolarHBondContact N-OD1 3.03Å; K142-N162 PolarHBondContact O-N 2.64Å; K160-N162 PolarHBondContact O-N 2.79Å
163I95.7Very high94.4Very high80 Ų8054.4 Ų54.441%0.4127%0.267SS..EExtended strand (participates in β ladder)trans-119.3147.3-175.7-60.7172.6000109.7W159 K160 N161 D165 G185W159-I163 CarbonylContact C-O 3.54Å; W159-I163 WeakPolarHBondContact CA-O 3.3Å; K160-I163 PolarHBondContact N-O 3Å; K160-I163 WeakPolarHBondContact O-CB 3.35Å; K160-I163 PolarHBondContact O-N 2.96Å; N161-I163 VanDerWaalsContact C-N 3.33Å; I163-D165 PolarHBondContact O-N 3.41Å; I163-G185 VanDerWaalsContact CG2-CA 3.46Å
164Y93.8Very high93.6Very high37 Ų3756.6 Ų56.615%0.14528%0.281CS..EExtended strand (participates in β ladder)trans-66.9124.2172.4-40.7-64.2000110.4F153 Y155 W159 F182 G185F153-Y164 WeakPolarHBondContact CE2-OH 3.5Å; F153-Y164 VanDerWaalsContact CZ-OH 3.26Å; F153-Y164 WeakPolarHBondContact CZ-OH 3.33Å; Y155-Y164 AromaticContact CD1-CD1 3.63Å; Y155-Y164 HydrophobicContact CD1-CD1 3.63Å; Y155-Y164 AromaticContact CD1-CE1 3.69Å; Y155-Y164 HydrophobicContact CD1-CE1 3.69Å; Y155-Y164 AromaticContact CD2-CD1 3.64Å; Y155-Y164 HydrophobicContact CD2-CD1 3.64Å; Y155-Y164 AromaticContact CD2-CE1 3.73Å; Y155-Y164 HydrophobicContact CD2-CE1 3.73Å; Y155-Y164 HydrophobicContact CD2-CG 4.2Å; Y155-Y164 AromaticContact CE1-CD1 3.56Å; Y155-Y164 HydrophobicContact CE1-CD1 3.56Å; Y155-Y164 HydrophobicContact CE1-CE1 4.12Å; Y155-Y164 HydrophobicContact CE1-CG 4.49Å; Y155-Y164 AromaticContact CE2-CD1 3.57Å; Y155-Y164 HydrophobicContact CE2-CD1 3.57Å; Y155-Y164 HydrophobicContact CE2-CE1 4.17Å; Y155-Y164 AromaticContact CE2-CG 3.89Å; Y155-Y164 HydrophobicContact CE2-CG 3.89Å; Y155-Y164 AromaticContact CG-CD1 3.68Å; Y155-Y164 HydrophobicContact CG-CD1 3.68Å; Y155-Y164 AromaticContact CG-CE1 3.48Å; Y155-Y164 HydrophobicContact CG-CE1 3.48Å; Y155-Y164 VanDerWaalsContact CG-CE1 3.48Å; Y155-Y164 AromaticContact CZ-CD1 3.54Å; W159-Y164 HydrophobicContact CD2-CD1 4.39Å; W159-Y164 HydrophobicContact CE3-CD1 4.28Å; W159-Y164 HydrophobicContact CE3-CE1 4.5Å; W159-Y164 AromaticContact CH2-CD1 3.77Å; W159-Y164 HydrophobicContact CH2-CD1 3.77Å; W159-Y164 AromaticContact CH2-CE1 3.21Å; W159-Y164 HydrophobicContact CH2-CE1 3.21Å; W159-Y164 AromaticContact CZ2-CD1 3.87Å; W159-Y164 HydrophobicContact CZ2-CD1 3.87Å; W159-Y164 AromaticContact CZ2-CE1 3.5Å; W159-Y164 HydrophobicContact CZ2-CE1 3.5Å; W159-Y164 AromaticContact CZ3-CD1 3.97Å; W159-Y164 HydrophobicContact CZ3-CD1 3.97Å; W159-Y164 AromaticContact CZ3-CE1 3.77Å; W159-Y164 HydrophobicContact CZ3-CE1 3.77Å; Y164-F182 HydrophobicContact CD2-CD1 4.34Å; Y164-F182 HydrophobicContact CD2-CE1 4.46Å; Y164-F182 HydrophobicContact CG-CD1 4.38Å; Y164-G185 WeakPolarHBondContact O-CA 3.31Å; Y164-G185 PolarHBondContact O-N 2.85Å
165D94.8Very high92.9Very high22 Ų2256.2 Ų56.212%0.11828%0.282CS..EExtended strand (participates in β ladder)trans-154.5123.4-178.5-160.1-117.9000109.2Y158 K160 I163 K183 N184Y158-D165 CarbonylContact C-O 3.49Å; Y158-D165 WeakPolarHBondContact CB-O 3.29Å; Y158-D165 PolarHBondContact O-N 3.09Å; Y158-D165 VanDerWaalsContact O-N 3.1Å; K160-D165 HydrophobicContact CB-CB 3.62Å; K160-D165 HydrophobicContact CD-CB 4.25Å; K160-D165 WeakPolarHBondContact CD-OD1 3.43Å; K160-D165 IonicContact NZ-OD1 2.7Å; I163-D165 PolarHBondContact O-N 3.41Å; D165-K183 WeakPolarHBondContact OD2-CA 3.4Å; D165-N184 PolarHBondContact OD2-N 3.23Å
166G94.9Very high92.2Very high21 Ų2156.6 Ų56.622%0.21628%0.283CS..EExtended strand (participates in β ladder)trans95.5-168.8-165.700000112.7F182G166-F182 PolarHBondContact N-O 3.49Å; G166-F182 WeakPolarHBondContact O-CB 3.31Å; G166-F182 PolarHBondContact O-N 3.45Å
167Y96.2Very high91.7Very high111 Ų11154.9 Ų54.944%0.43528%0.275SS..EExtended strand (participates in β ladder)trans-71.2147.5-175.5-168.8-94.2000112.5G157 Y158 E179 G180G157-Y167 WeakPolarHBondContact CA-O 3.42Å; Y158-Y167 PolarHBondContact N-O 3.08Å; Y167-E179 WeakPolarHBondContact OH-CG 3.41Å; Y167-E179 PolarHBondContact OH-OE1 3.03Å; Y167-G180 WeakPolarHBondContact CA-O 3.41Å
168G95.6Very high91.4Very high1 Ų154.3 Ų54.31%0.0127%0.269CS..EExtended strand (participates in β ladder)trans-171.9165.817100000114.9I156 G180I156-G168 CarbonylContact O-C 3.48Å; I156-G168 WeakPolarHBondContact O-CA 3.25Å; G168-G180 PolarHBondContact N-O 3.14Å; G168-G180 PolarHBondContact O-N 3.27Å
169I95.2Very high91.3Very high44 Ų4453 Ų5323%0.22627%0.266CS..EExtended strand (participates in β ladder)trans-115.2124.6176.9-58.8170000108.1Y155 I156 K171 I177 Y178 E179Y155-I169 CarbonylContact C-O 3.54Å; Y155-I169 WeakPolarHBondContact CA-O 3.29Å; I156-I169 PolarHBondContact N-O 3.4Å; I156-I169 PolarHBondContact O-N 3.36Å; I169-K171 HydrophobicContact CG2-CG 4.12Å; I169-I177 HydrophobicContact CG2-CG2 3.85Å; I169-Y178 CarbonylContact C-O 3.44Å; I169-Y178 VanDerWaalsContact CA-O 3.3Å; I169-Y178 WeakPolarHBondContact CA-O 3.25Å; I169-E179 HydrophobicContact CG1-CB 4.19Å; I169-E179 HydrophobicContact CG1-CG 3.97Å
170M94.5Very high91Very high9 Ų952.7 Ų52.74%0.04427%0.266CS..EExtended strand (participates in β ladder)trans-118.4110.7176.5-165.2178.971.500110.4F153 S154 Y155 M172 I177 Y178 F182 P334 F335F153-M170 HydrophobicContact CD2-CG 3.94Å; F153-M170 HydrophobicContact CD2-SD 4.12Å; F153-M170 HydrophobicContact CE2-SD 4.5Å; F153-M170 HydrophobicContact CG-CG 4.47Å; S154-M170 CarbonylContact O-C 3.58Å; S154-M170 VanDerWaalsContact O-CA 3.29Å; S154-M170 WeakPolarHBondContact O-CA 3.3Å; S154-M170 WeakPolarHBondContact O-CG 3.34Å; Y155-M170 HydrophobicContact CD2-CB 4.09Å; Y155-M170 HydrophobicContact CD2-CG 4.33Å; M170-M172 HydrophobicContact CE-SD 3.75Å; M170-M172 HydrophobicContact SD-SD 4.49Å; M170-I177 WeakPolarHBondContact O-CA 3.17Å; M170-Y178 PolarHBondContact N-O 2.83Å; M170-Y178 PolarHBondContact O-N 2.8Å; M170-F182 HydrophobicContact CB-CZ 4.24Å; M170-P334 HydrophobicContact CE-CB 3.39Å; M170-P334 HydrophobicContact CE-CG 3.99Å; M170-F335 HydrophobicContact CE-CE1 3.53Å; M170-F335 HydrophobicContact CE-CE2 4.23Å; M170-F335 HydrophobicContact CE-CZ 3.33Å; M170-F335 HydrophobicContact SD-CE1 4.34Å; M170-F335 HydrophobicContact SD-CZ 4.46Å
171K92.4Very high90.9Very high106 Ų10651.4 Ų51.446%0.46126%0.261SS..EExtended strand (participates in β ladder)trans-100115178.4-54.9-166.4178.1-170.30109.5F153 S154 I169 I177F153-K171 CarbonylContact C-O 3.59Å; F153-K171 VanDerWaalsContact CA-O 3.22Å; F153-K171 WeakPolarHBondContact CA-O 3.28Å; F153-K171 WeakPolarHBondContact CB-O 3.47Å; S154-K171 PolarHBondContact N-O 3.37Å; S154-K171 PolarHBondContact O-N 3.44Å; I169-K171 HydrophobicContact CG2-CG 4.12Å; K171-I177 HydrophobicContact CB-CG1 4.35Å; K171-I177 HydrophobicContact CD-CD1 4.02Å; K171-I177 HydrophobicContact CD-CG1 4.36Å; K171-I177 HydrophobicContact CG-CD1 4.19Å; K171-I177 HydrophobicContact CG-CG1 3.99Å; K171-I177 HydrophobicContact CG-CG2 4.01Å
172M86.6Confident90.7Very high41 Ų4148 Ų4820%0.20224%0.243CC..EExtended strand (participates in β ladder)trans-82.7152.5178.1-61.8-62.6-74.400111.5F153 M170 N174 G175 M176 P334F153-M172 HydrophobicContact CB-CE 4.48Å; F153-M172 HydrophobicContact CB-SD 3.51Å; F153-M172 VanDerWaalsContact CB-SD 3.51Å; F153-M172 HydrophobicContact CG-SD 4.23Å; M170-M172 HydrophobicContact CE-SD 3.75Å; M170-M172 HydrophobicContact SD-SD 4.49Å; M172-N174 WeakPolarHBondContact CB-OD1 3.34Å; M172-N174 PolarHBondContact O-N 3.32Å; M172-N174 VanDerWaalsContact O-N 3.16Å; M172-G175 PolarHBondContact O-N 2.87Å; M172-M176 HydrophobicContact CB-CB 4.08Å; M172-M176 HydrophobicContact CG-CB 4.07Å; M172-M176 PolarHBondContact N-O 3.41Å; M172-P334 HydrophobicContact CE-CB 4.06Å; M172-P334 HydrophobicContact CG-CB 3.97Å; M172-P334 HydrophobicContact CG-CG 3.69Å; M172-P334 HydrophobicContact SD-CB 3.8Å; M172-P334 HydrophobicContact SD-CG 4.21Å
173I83.4Confident90.6Very high142 Ų14249.3 Ų49.373%0.72825%0.245SC*.THydrogen-bonded Turntrans-62.4-22.2177-164.6165.7000113.6H151 K152 G175H151-I173 WeakPolarHBondContact O-CD1 3.36Å; K152-I173 WeakPolarHBondContact O-CB 3.49Å; K152-I173 WeakPolarHBondContact O-CG2 3.45Å; K152-I173 PolarHBondContact O-N 3.22Å; I173-G175 PolarHBondContact O-N 2.98Å
174N75.6Confident90.4Very high91 Ų9151.2 Ų51.249%0.48726%0.256SS..THydrogen-bonded Turntrans-82.38.7174.170.33000113.9M172 M176M172-N174 WeakPolarHBondContact CB-OD1 3.34Å; M172-N174 PolarHBondContact O-N 3.32Å; M172-N174 VanDerWaalsContact O-N 3.16Å; N174-M176 VanDerWaalsContact C-N 3.34Å; N174-M176 WeakPolarHBondContact ND2-CE 3.31Å; N174-M176 PolarHBondContact ND2-SD 3.11Å; N174-M176 PolarHBondContact O-N 2.87Å; N174-M176 WeakPolarHBondContact OD1-CB 3.43Å; N174-M176 VanDerWaalsContact OD1-CG 3.27Å; N174-M176 WeakPolarHBondContact OD1-CG 3.12Å; N174-M176 PolarHBondContact OD1-N 3.1Å; N174-M176 VanDerWaalsContact OD1-N 3.1Å
175G78.4Confident90.3Very high20 Ų2050.5 Ų50.521%0.20626%0.26CS..SBendtrans78.48.2178.400000115.5M172 I173 R195 K196M172-G175 PolarHBondContact O-N 2.87Å; I173-G175 PolarHBondContact O-N 2.98Å; G175-R195 CarbonylContact O-C 3.53Å; G175-R195 VanDerWaalsContact O-CA 3.32Å; G175-R195 WeakPolarHBondContact O-CA 3.48Å; G175-K196 PolarHBondContact O-N 2.81Å
176M81.4Confident90Very high8 Ų854.3 Ų54.34%0.03928%0.275CS..EExtended strand (participates in β ladder)trans-72.7140.1165.4-64.9166.8-175.700110.4M172 N174 L193 T194 R195 E332 P334M172-M176 HydrophobicContact CB-CB 4.08Å; M172-M176 HydrophobicContact CG-CB 4.07Å; M172-M176 PolarHBondContact N-O 3.41Å; N174-M176 VanDerWaalsContact C-N 3.34Å; N174-M176 WeakPolarHBondContact ND2-CE 3.31Å; N174-M176 PolarHBondContact ND2-SD 3.11Å; N174-M176 PolarHBondContact O-N 2.87Å; N174-M176 WeakPolarHBondContact OD1-CB 3.43Å; N174-M176 VanDerWaalsContact OD1-CG 3.27Å; N174-M176 WeakPolarHBondContact OD1-CG 3.12Å; N174-M176 PolarHBondContact OD1-N 3.1Å; N174-M176 VanDerWaalsContact OD1-N 3.1Å; M176-L193 HydrophobicContact CB-CD1 4.35Å; M176-T194 CarbonylContact C-O 3.48Å; M176-T194 WeakPolarHBondContact CA-O 3.38Å; M176-R195 HydrophobicContact CG-CG 4.09Å; M176-E332 WeakPolarHBondContact CE-O 3.33Å; M176-P334 HydrophobicContact CB-CG 4.41Å; M176-P334 HydrophobicContact SD-CG 4.2Å
177I88.5Confident89.7Confident45 Ų4553.3 Ų53.323%0.23127%0.265CS..EExtended strand (participates in β ladder)trans-127.8116.3173.4-54.1-179.7000108.7I169 M170 K171 L193 T194I169-I177 HydrophobicContact CG2-CG2 3.85Å; M170-I177 WeakPolarHBondContact O-CA 3.17Å; K171-I177 HydrophobicContact CB-CG1 4.35Å; K171-I177 HydrophobicContact CD-CD1 4.02Å; K171-I177 HydrophobicContact CD-CG1 4.36Å; K171-I177 HydrophobicContact CG-CD1 4.19Å; K171-I177 HydrophobicContact CG-CG1 3.99Å; K171-I177 HydrophobicContact CG-CG2 4.01Å; I177-L193 CarbonylContact O-C 3.6Å; I177-L193 WeakPolarHBondContact O-CA 3.43Å; I177-L193 WeakPolarHBondContact O-CD1 3.35Å; I177-T194 PolarHBondContact N-O 3.14Å; I177-T194 PolarHBondContact O-N 3.12Å
178Y89Confident89.3Confident0 Ų049.4 Ų49.40%025%0.252CS..EExtended strand (participates in β ladder)trans-91.5138.2163.4179.1-89.1000109.4I169 M170 E181 F182 P187 K192 W207 F335I169-Y178 CarbonylContact C-O 3.44Å; I169-Y178 VanDerWaalsContact CA-O 3.3Å; I169-Y178 WeakPolarHBondContact CA-O 3.25Å; M170-Y178 PolarHBondContact N-O 2.83Å; M170-Y178 PolarHBondContact O-N 2.8Å; Y178-E181 PolarHBondContact OH-O 3.39Å; Y178-F182 HydrophobicContact CD1-CE1 4.36Å; Y178-F182 AromaticContact CD1-CE2 3.45Å; Y178-F182 HydrophobicContact CD1-CE2 3.45Å; Y178-F182 VanDerWaalsContact CD1-CE2 3.45Å; Y178-F182 AromaticContact CD1-CZ 3.36Å; Y178-F182 HydrophobicContact CD1-CZ 3.36Å; Y178-F182 AromaticContact CE1-CD2 3.98Å; Y178-F182 HydrophobicContact CE1-CD2 3.98Å; Y178-F182 HydrophobicContact CE1-CE1 4.37Å; Y178-F182 AromaticContact CE1-CE2 3.33Å; Y178-F182 HydrophobicContact CE1-CE2 3.33Å; Y178-F182 AromaticContact CE1-CZ 3.57Å; Y178-F182 HydrophobicContact CE1-CZ 3.57Å; Y178-F182 HydrophobicContact CG-CZ 4.39Å; Y178-P187 HydrophobicContact CD2-CG 4.19Å; Y178-P187 HydrophobicContact CE1-CB 4.5Å; Y178-P187 HydrophobicContact CE1-CG 4.33Å; Y178-P187 HydrophobicContact CE2-CB 3.75Å; Y178-P187 HydrophobicContact CE2-CG 3.78Å; Y178-P187 WeakPolarHBondContact OH-CB 3.36Å; Y178-K192 CarbonylContact C-O 3.56Å; Y178-K192 WeakPolarHBondContact CA-O 3.3Å; Y178-W207 HydrophobicContact CD2-CZ2 4.21Å; Y178-W207 AromaticContact CE2-CD2 3.94Å; Y178-W207 HydrophobicContact CE2-CD2 3.94Å; Y178-W207 AromaticContact CE2-CE2 3.64Å; Y178-W207 HydrophobicContact CE2-CG 4.22Å; Y178-W207 HydrophobicContact CE2-CZ2 4.03Å; Y178-W207 AromaticContact CE2-NE1 3.67Å; Y178-F335 HydrophobicContact CD2-CE2 4.13Å; Y178-F335 HydrophobicContact CG-CE2 4.23Å; Y178-F335 HydrophobicContact CG-CZ 4.25Å
179E93.5Very high88.9Confident67 Ų6750 Ų5031%0.31326%0.258SS..EExtended strand (participates in β ladder)trans-139.3117.1176.3169.5168.7-140.400108.5Y167 I169 G191 K192Y167-E179 WeakPolarHBondContact OH-CG 3.41Å; Y167-E179 PolarHBondContact OH-OE1 3.03Å; I169-E179 HydrophobicContact CG1-CB 4.19Å; I169-E179 HydrophobicContact CG1-CG 3.97Å; E179-G191 CarbonylContact O-C 3.5Å; E179-G191 VanDerWaalsContact O-CA 3.31Å; E179-G191 WeakPolarHBondContact O-CA 3.45Å; E179-K192 PolarHBondContact N-O 3.45Å; E179-K192 PolarHBondContact O-N 3.06Å
180G91.9Very high88.5Confident3 Ų352.1 Ų52.13%0.03127%0.267CS..EExtended strand (participates in β ladder)trans159.4-165.2-176.400000115Y167 G168 Q190Y167-G180 WeakPolarHBondContact CA-O 3.41Å; G168-G180 PolarHBondContact N-O 3.14Å; G168-G180 PolarHBondContact O-N 3.27Å; G180-Q190 VanDerWaalsContact CA-O 3.31Å; G180-Q190 WeakPolarHBondContact CA-O 3.12Å
181E94Very high88.1Confident75 Ų7552 Ų5235%0.3527%0.268SS..EExtended strand (participates in β ladder)trans-77.6137.8-179.1-65179.1-95.500112.4Y178 P187 N188 G189 Q190Y178-E181 PolarHBondContact OH-O 3.39Å; E181-P187 WeakPolarHBondContact O-CA 3.29Å; E181-N188 CarbonylContact C-O 3.49Å; E181-N188 WeakPolarHBondContact CB-O 3.3Å; E181-N188 PolarHBondContact O-N 2.79Å; E181-G189 WeakPolarHBondContact OE1-CA 3.43Å; E181-Q190 PolarHBondContact N-O 2.77Å; E181-Q190 PolarHBondContact OE1-N 2.78Å
182F93.3Very high87.6Confident6 Ų650.4 Ų50.43%0.02626%0.261CS..EExtended strand (participates in β ladder)trans-115.9148.4170.3-70.1-103.2000110.8Y155 Y164 G166 M170 Y178 K186 F335Y155-F182 HydrophobicContact CD2-CE2 4.46Å; Y155-F182 HydrophobicContact CD2-CZ 4.25Å; Y155-F182 AromaticContact CE2-CD2 3.97Å; Y155-F182 HydrophobicContact CE2-CD2 3.97Å; Y155-F182 HydrophobicContact CE2-CE1 4.23Å; Y155-F182 AromaticContact CE2-CE2 3.62Å; Y155-F182 HydrophobicContact CE2-CE2 3.62Å; Y155-F182 HydrophobicContact CE2-CG 4.42Å; Y155-F182 AromaticContact CE2-CZ 3.77Å; Y155-F182 HydrophobicContact CE2-CZ 3.77Å; Y164-F182 HydrophobicContact CD2-CD1 4.34Å; Y164-F182 HydrophobicContact CD2-CE1 4.46Å; Y164-F182 HydrophobicContact CG-CD1 4.38Å; G166-F182 PolarHBondContact N-O 3.49Å; G166-F182 WeakPolarHBondContact O-CB 3.31Å; G166-F182 PolarHBondContact O-N 3.45Å; M170-F182 HydrophobicContact CB-CZ 4.24Å; Y178-F182 HydrophobicContact CD1-CE1 4.36Å; Y178-F182 AromaticContact CD1-CE2 3.45Å; Y178-F182 HydrophobicContact CD1-CE2 3.45Å; Y178-F182 VanDerWaalsContact CD1-CE2 3.45Å; Y178-F182 AromaticContact CD1-CZ 3.36Å; Y178-F182 HydrophobicContact CD1-CZ 3.36Å; Y178-F182 AromaticContact CE1-CD2 3.98Å; Y178-F182 HydrophobicContact CE1-CD2 3.98Å; Y178-F182 HydrophobicContact CE1-CE1 4.37Å; Y178-F182 AromaticContact CE1-CE2 3.33Å; Y178-F182 HydrophobicContact CE1-CE2 3.33Å; Y178-F182 AromaticContact CE1-CZ 3.57Å; Y178-F182 HydrophobicContact CE1-CZ 3.57Å; Y178-F182 HydrophobicContact CG-CZ 4.39Å; F182-K186 CarbonylContact C-O 3.51Å; F182-K186 VanDerWaalsContact CA-O 3.25Å; F182-K186 WeakPolarHBondContact CA-O 3.32Å; F182-F335 HydrophobicContact CE1-CE1 4.15Å; F182-F335 HydrophobicContact CE1-CZ 4.17Å; F182-F335 HydrophobicContact CZ-CZ 4.46Å
183K93.7Very high87.4Confident106 Ų10648.5 Ų48.546%0.46125%0.251SS..EExtended strand (participates in β ladder)trans-143.5132.8169.9-170.8179.5-179.81800109.1D165 G185 K186 N188D165-K183 WeakPolarHBondContact OD2-CA 3.4Å; K183-G185 PolarHBondContact O-N 3.16Å; K183-G185 VanDerWaalsContact O-N 3.08Å; K183-K186 PolarHBondContact N-O 2.68Å; K183-K186 PolarHBondContact O-N 2.97Å; K183-K186 VanDerWaalsContact O-N 3.12Å; K183-N188 HydrophobicContact CB-CB 3.48Å; K183-N188 VanDerWaalsContact CB-CB 3.48Å; K183-N188 HydrophobicContact CD-CB 4.39Å
184N91.5Very high87Confident121 Ų12143.7 Ų43.765%0.64723%0.229SC*.THydrogen-bonded Turntrans49.934.1-178.3-61.5-33.2000113.7D165D165-N184 PolarHBondContact OD2-N 3.23Å
185G91.9Very high86.8Confident22 Ų2242.8 Ų42.823%0.22722%0.219CC..THydrogen-bonded Turntrans86.77.7175.700000115.4I163 Y164 K183I163-G185 VanDerWaalsContact CG2-CA 3.46Å; Y164-G185 WeakPolarHBondContact O-CA 3.31Å; Y164-G185 PolarHBondContact O-N 2.85Å; K183-G185 PolarHBondContact O-N 3.16Å; K183-G185 VanDerWaalsContact O-N 3.08Å
186K89.2Confident85.9Confident101 Ų10150.8 Ų50.844%0.43925%0.248SC..EExtended strand (participates in β ladder)trans-131.9153.8-179-54.1-171.1-177.6179.10112.2F182 K183 N188 D209F182-K186 CarbonylContact C-O 3.51Å; F182-K186 VanDerWaalsContact CA-O 3.25Å; F182-K186 WeakPolarHBondContact CA-O 3.32Å; K183-K186 PolarHBondContact N-O 2.68Å; K183-K186 PolarHBondContact O-N 2.97Å; K183-K186 VanDerWaalsContact O-N 3.12Å; K186-N188 PolarHBondContact O-N 2.75Å; K186-D209 WeakPolarHBondContact CD-O 3.34Å; K186-D209 PolarHBondContact NZ-O 2.83Å
187P88Confident84.5Confident0 Ų052.7 Ų52.70%027%0.265CS..EExtended strand (participates in β ladder)trans-46.4125.3164.1-31.635.1000113Y178 E181 W207 D209 G210 F335Y178-P187 HydrophobicContact CD2-CG 4.19Å; Y178-P187 HydrophobicContact CE1-CB 4.5Å; Y178-P187 HydrophobicContact CE1-CG 4.33Å; Y178-P187 HydrophobicContact CE2-CB 3.75Å; Y178-P187 HydrophobicContact CE2-CG 3.78Å; Y178-P187 WeakPolarHBondContact OH-CB 3.36Å; E181-P187 WeakPolarHBondContact O-CA 3.29Å; P187-W207 HydrophobicContact CB-CB 3.7Å; P187-W207 HydrophobicContact CB-CD2 3.67Å; P187-W207 HydrophobicContact CB-CE3 3.5Å; P187-W207 HydrophobicContact CB-CG 3.75Å; P187-W207 HydrophobicContact CB-CZ3 4.36Å; P187-W207 HydrophobicContact CG-CD2 4.47Å; P187-W207 HydrophobicContact CG-CE3 4.04Å; P187-W207 HydrophobicContact CG-CZ3 4.44Å; P187-D209 PolarHBondContact O-N 2.89Å; P187-G210 PolarHBondContact O-N 3.39Å; P187-F335 VanDerWaalsContact CD-CE1 3.4Å; P187-F335 HydrophobicContact CG-CD1 4.06Å; P187-F335 HydrophobicContact CG-CD2 3.56Å; P187-F335 HydrophobicContact CG-CE1 3.77Å; P187-F335 HydrophobicContact CG-CE2 3.23Å; P187-F335 HydrophobicContact CG-CG 3.96Å; P187-F335 HydrophobicContact CG-CZ 3.32Å
188N88Confident82.4Confident30 Ų3055.4 Ų55.416%0.1628%0.28CS..EExtended strand (participates in β ladder)trans-165.1115.4-178.7-154.6-59000109E181 K183 K186 W207 D209E181-N188 CarbonylContact C-O 3.49Å; E181-N188 WeakPolarHBondContact CB-O 3.3Å; E181-N188 PolarHBondContact O-N 2.79Å; K183-N188 HydrophobicContact CB-CB 3.48Å; K183-N188 VanDerWaalsContact CB-CB 3.48Å; K183-N188 HydrophobicContact CD-CB 4.39Å; K186-N188 PolarHBondContact O-N 2.75Å; N188-W207 WeakPolarHBondContact CA-O 3.31Å; N188-D209 PolarHBondContact ND2-N 2.95Å; N188-D209 VanDerWaalsContact ND2-N 3.1Å; N188-D209 PolarHBondContact ND2-OD1 3.1Å
189G87.3Confident80Confident14 Ų1460.1 Ų60.114%0.14430%0.304CS..EExtended strand (participates in β ladder)trans108-160.3-164.700000111.5E181 L206 W207E181-G189 WeakPolarHBondContact OE1-CA 3.43Å; G189-L206 CarbonylContact O-C 3.53Å; G189-L206 WeakPolarHBondContact O-CA 3.47Å; G189-W207 PolarHBondContact N-O 3.49Å; G189-W207 PolarHBondContact O-N 3.34Å
190Q86.7Confident77.7Confident87 Ų8759.4 Ų59.441%0.40730%0.302SS..EExtended strand (participates in β ladder)trans-73.7140.4177.7-68.3-67.50.300111.3G180 E181 G205 L206G180-Q190 VanDerWaalsContact CA-O 3.31Å; G180-Q190 WeakPolarHBondContact CA-O 3.12Å; E181-Q190 PolarHBondContact N-O 2.77Å; E181-Q190 PolarHBondContact OE1-N 2.78Å; Q190-G205 PolarHBondContact OE1-O 2.96Å; Q190-L206 VanDerWaalsContact CD-CD2 3.49Å; Q190-L206 HydrophobicContact CG-CD2 3.9Å
191G85.7Confident75.6Confident6 Ų660 Ų606%0.06231%0.306CS..EExtended strand (participates in β ladder)trans-165.7144.9176.500000115.6E179 G205 W207E179-G191 CarbonylContact O-C 3.5Å; E179-G191 VanDerWaalsContact O-CA 3.31Å; E179-G191 WeakPolarHBondContact O-CA 3.45Å; G191-G205 PolarHBondContact N-O 3.46Å; G191-G205 PolarHBondContact O-N 3.33Å; G191-G205 VanDerWaalsContact O-O 3.08Å; G191-W207 PolarHBondContact O-NE1 2.83Å
192K83.1Confident74.1Confident74 Ų7457.2 Ų57.232%0.32230%0.295SS..EExtended strand (participates in β ladder)trans-106.6139.1178.5-167.4175.2-171.6134.10109.7Y178 E179 T194 Y203 E204Y178-K192 CarbonylContact C-O 3.56Å; Y178-K192 WeakPolarHBondContact CA-O 3.3Å; E179-K192 PolarHBondContact N-O 3.45Å; E179-K192 PolarHBondContact O-N 3.06Å; K192-T194 HydrophobicContact CD-CG2 4.29Å; K192-T194 HydrophobicContact CG-CG2 4.01Å; K192-Y203 CarbonylContact C-O 3.59Å; K192-Y203 VanDerWaalsContact CA-O 3.31Å; K192-Y203 WeakPolarHBondContact CA-O 3.39Å; K192-E204 HydrophobicContact CB-CG 4.21Å; K192-E204 HydrophobicContact CD-CG 4.49Å; K192-E204 VanDerWaalsContact CD-OE2 3.31Å; K192-E204 WeakPolarHBondContact CD-OE2 3.33Å; K192-E204 WeakPolarHBondContact CE-OE2 3.22Å; K192-E204 HydrophobicContact CG-CB 4.28Å; K192-E204 HydrophobicContact CG-CG 4.14Å; K192-E204 IonicContact NZ-OE2 2.95Å; K192-E204 PolarHBondContact NZ-OE2 2.89Å
193L82.5Confident72.8Confident0 Ų057 Ų570%029%0.294CS..EExtended strand (participates in β ladder)trans-130.2112.6175.2178.757.7000109.1M176 I177 S202 Y203 W207 M331 T333 P334 I339M176-L193 HydrophobicContact CB-CD1 4.35Å; I177-L193 CarbonylContact O-C 3.6Å; I177-L193 WeakPolarHBondContact O-CA 3.43Å; I177-L193 WeakPolarHBondContact O-CD1 3.35Å; L193-S202 CarbonylContact O-C 3.5Å; L193-S202 VanDerWaalsContact O-CA 3.3Å; L193-S202 WeakPolarHBondContact O-CA 3.37Å; L193-Y203 PolarHBondContact N-O 2.81Å; L193-Y203 PolarHBondContact O-N 2.93Å; L193-W207 HydrophobicContact CB-CH2 4.48Å; L193-W207 HydrophobicContact CB-CZ2 4Å; L193-W207 HydrophobicContact CD2-CH2 3.79Å; L193-W207 HydrophobicContact CD2-CZ2 4.16Å; L193-M331 HydrophobicContact CD2-SD 3.44Å; L193-M331 WeakPolarHBondContact CD2-SD 3.2Å; L193-M331 HydrophobicContact CG-SD 3.63Å; L193-T333 HydrophobicContact CD2-CG2 3.88Å; L193-P334 HydrophobicContact CD1-CG 4.39Å; L193-I339 HydrophobicContact CD2-CD1 4.34Å
194T74.9Confident72Confident42 Ų4255.2 Ų55.226%0.25829%0.287SS..EExtended strand (participates in β ladder)trans-116172-17968.40000111.3M176 I177 K192M176-T194 CarbonylContact C-O 3.48Å; M176-T194 WeakPolarHBondContact CA-O 3.38Å; I177-T194 PolarHBondContact N-O 3.14Å; I177-T194 PolarHBondContact O-N 3.12Å; K192-T194 HydrophobicContact CD-CG2 4.29Å; K192-T194 HydrophobicContact CG-CG2 4.01Å
195R69.6Low71Confident71 Ų7149.5 Ų49.527%0.26826%0.257SS..EExtended strand (participates in β ladder)trans-134.2149173.7-60.1176.488.5159.32108.9G175 M176 A197G175-R195 CarbonylContact O-C 3.53Å; G175-R195 VanDerWaalsContact O-CA 3.32Å; G175-R195 WeakPolarHBondContact O-CA 3.48Å; M176-R195 HydrophobicContact CG-CG 4.09Å; R195-A197 PolarHBondContact O-N 3.36Å
196K61.1Low70.2Confident189 Ų18951.3 Ų51.382%0.82226%0.261SS*.SBendtrans-60.6-9.7-180-170.3169-178.9178.10115G175G175-K196 PolarHBondContact O-N 2.81Å
197A52.1Low69.8Low48 Ų4846.8 Ų46.840%0.39724%0.241SC..SBendtrans-105.7112173.600000110.4R195 L199 L200R195-A197 PolarHBondContact O-N 3.36Å; A197-L199 PolarHBondContact O-N 3.27Å; A197-L199 VanDerWaalsContact O-N 3.07Å; A197-L200 PolarHBondContact O-N 2.8Å; A197-L200 VanDerWaalsContact O-N 3.09Å
198N43.1Very low69.4Low102 Ų10252.7 Ų52.755%0.54527%0.267SS..THydrogen-bonded Turntrans-62.8-16.6-175.2-54.8-24.4000113.9L200 S222N198-L200 PolarHBondContact O-N 3.3Å; N198-S222 WeakPolarHBondContact O-CB 3.28Å; N198-S222 PolarHBondContact O-N 2.87Å
199L38.3Very low69Low98 Ų9855.1 Ų55.151%0.51328%0.28SS..THydrogen-bonded Turntrans-67.8-12.1173.6-76.4158.8000114.4A197 L221 S222 V223A197-L199 PolarHBondContact O-N 3.27Å; A197-L199 VanDerWaalsContact O-N 3.07Å; L199-L221 WeakPolarHBondContact O-CD2 3.47Å; L199-S222 WeakPolarHBondContact CA-O 3.11Å; L199-S222 VanDerWaalsContact CD2-O 3.32Å; L199-S222 WeakPolarHBondContact CD2-O 3.46Å; L199-S222 WeakPolarHBondContact CG-O 3.37Å; L199-V223 HydrophobicContact CD2-CB 4.44Å; L199-V223 HydrophobicContact CD2-CG1 4.48Å; L199-V223 HydrophobicContact CD2-CG2 4.34Å
200L45.3Very low68.7Low52 Ų5254.6 Ų54.627%0.27228%0.275SS..SBendtrans-110.9139.3-177.5-67.9178000111.8A197 N198 S202 I328A197-L200 PolarHBondContact O-N 2.8Å; A197-L200 VanDerWaalsContact O-N 3.09Å; N198-L200 PolarHBondContact O-N 3.3Å; L200-S202 PolarHBondContact O-N 2.9Å; L200-I328 HydrophobicContact CD2-CG2 4.13Å
201P48.7Very low67.8Low17 Ų1752.9 Ų52.911%0.1127%0.268CS..PPolyproline II helixtrans-62.5135.2-173.625.4-35.6000112.5M219 N220 M331 P341P201-M219 HydrophobicContact CB-CE 3.63Å; P201-M219 HydrophobicContact CB-CG 3.46Å; P201-M219 VanDerWaalsContact CB-CG 3.46Å; P201-M219 HydrophobicContact CB-SD 3.63Å; P201-M219 HydrophobicContact CG-CE 4.29Å; P201-N220 WeakPolarHBondContact CA-O 3.32Å; P201-M331 WeakPolarHBondContact O-CE 3.32Å; P201-P341 HydrophobicContact CG-CB 4.21Å; P201-P341 HydrophobicContact CG-CG 4.37Å
202S62Low67Low16 Ų1652.6 Ų52.611%0.11227%0.265CS..PPolyproline II helixtrans-78.9150.8162.657.30000111.4L193 L200L193-S202 CarbonylContact O-C 3.5Å; L193-S202 VanDerWaalsContact O-CA 3.3Å; L193-S202 WeakPolarHBondContact O-CA 3.37Å; L200-S202 PolarHBondContact O-N 2.9Å
203Y67Low66Low2 Ų251.9 Ų51.91%0.00827%0.269CS..EExtended strand (participates in β ladder)trans-102.4142.6160.2176.7-84.2000109.6K192 L193 L206 W207 P212 Q214 A216 I339K192-Y203 CarbonylContact C-O 3.59Å; K192-Y203 VanDerWaalsContact CA-O 3.31Å; K192-Y203 WeakPolarHBondContact CA-O 3.39Å; L193-Y203 PolarHBondContact N-O 2.81Å; L193-Y203 PolarHBondContact O-N 2.93Å; Y203-L206 PolarHBondContact OH-O 2.85Å; Y203-W207 AromaticContact CD1-CE2 3.77Å; Y203-W207 AromaticContact CD1-CZ2 3.61Å; Y203-W207 HydrophobicContact CD1-CZ2 3.61Å; Y203-W207 AromaticContact CD1-NE1 3.6Å; Y203-W207 AromaticContact CE1-CE2 3.69Å; Y203-W207 AromaticContact CE1-CZ2 3.98Å; Y203-W207 HydrophobicContact CE1-CZ2 3.98Å; Y203-W207 AromaticContact CE1-NE1 3.33Å; Y203-W207 VanDerWaalsContact CE1-NE1 3.33Å; Y203-W207 HydrophobicContact CG-CZ2 4.35Å; Y203-P212 HydrophobicContact CD1-CB 4.31Å; Y203-P212 HydrophobicContact CD2-CB 4.07Å; Y203-P212 HydrophobicContact CE1-CB 3.75Å; Y203-P212 HydrophobicContact CE2-CB 3.48Å; Y203-P212 VanDerWaalsContact CE2-CB 3.48Å; Y203-P212 HydrophobicContact CE2-CG 4.46Å; Y203-P212 HydrophobicContact CG-CB 4.46Å; Y203-P212 WeakPolarHBondContact OH-CB 3.36Å; Y203-Q214 WeakPolarHBondContact CE2-O 3.34Å; Y203-Q214 PolarHBondContact OH-N 3.44Å; Y203-Q214 PolarHBondContact OH-O 2.89Å; Y203-A216 HydrophobicContact CD2-CB 3.53Å; Y203-A216 HydrophobicContact CE2-CB 3.88Å; Y203-A216 HydrophobicContact CG-CB 4.22Å; Y203-I339 HydrophobicContact CD2-CD1 4.11Å; Y203-I339 HydrophobicContact CG-CD1 3.98Å
204E76Confident64.5Low68 Ų6856 Ų5632%0.31829%0.288SS..EExtended strand (participates in β ladder)trans-146.3123.5170.9-167169.5144.600109.6K192 N217K192-E204 HydrophobicContact CB-CG 4.21Å; K192-E204 HydrophobicContact CD-CG 4.49Å; K192-E204 VanDerWaalsContact CD-OE2 3.31Å; K192-E204 WeakPolarHBondContact CD-OE2 3.33Å; K192-E204 WeakPolarHBondContact CE-OE2 3.22Å; K192-E204 HydrophobicContact CG-CB 4.28Å; K192-E204 HydrophobicContact CG-CG 4.14Å; K192-E204 IonicContact NZ-OE2 2.95Å; K192-E204 PolarHBondContact NZ-OE2 2.89Å; E204-N217 PolarHBondContact O-N 3.47Å
205G69.9Low63Low1 Ų155.6 Ų55.61%0.0129%0.286CS..EExtended strand (participates in β ladder)trans157.3-166.1-177.600000113.2Q190 G191 W207Q190-G205 PolarHBondContact OE1-O 2.96Å; G191-G205 PolarHBondContact N-O 3.46Å; G191-G205 PolarHBondContact O-N 3.33Å; G191-G205 VanDerWaalsContact O-O 3.08Å; G205-W207 VanDerWaalsContact O-CD1 3.24Å
206L75.3Confident61.7Low60 Ų6052.4 Ų52.431%0.31427%0.274SS..EExtended strand (participates in β ladder)trans-72.3143.8-178.9-74.3179.5000113.5G189 Q190 Y203 C213 Q214G189-L206 CarbonylContact O-C 3.53Å; G189-L206 WeakPolarHBondContact O-CA 3.47Å; Q190-L206 VanDerWaalsContact CD-CD2 3.49Å; Q190-L206 HydrophobicContact CG-CD2 3.9Å; Y203-L206 PolarHBondContact OH-O 2.85Å; L206-C213 PolarHBondContact O-N 2.85Å; L206-Q214 HydrophobicContact CB-CG 4.12Å
207W80.8Confident60.4Low5 Ų546.9 Ų46.92%0.01925%0.254CS..EExtended strand (participates in β ladder)trans-119.4149.6171.2-64.775.3000110.6Y178 P187 N188 G189 G191 L193 Y203 G205 L211 P212 T333 F335Y178-W207 HydrophobicContact CD2-CZ2 4.21Å; Y178-W207 AromaticContact CE2-CD2 3.94Å; Y178-W207 HydrophobicContact CE2-CD2 3.94Å; Y178-W207 AromaticContact CE2-CE2 3.64Å; Y178-W207 HydrophobicContact CE2-CG 4.22Å; Y178-W207 HydrophobicContact CE2-CZ2 4.03Å; Y178-W207 AromaticContact CE2-NE1 3.67Å; P187-W207 HydrophobicContact CB-CB 3.7Å; P187-W207 HydrophobicContact CB-CD2 3.67Å; P187-W207 HydrophobicContact CB-CE3 3.5Å; P187-W207 HydrophobicContact CB-CG 3.75Å; P187-W207 HydrophobicContact CB-CZ3 4.36Å; P187-W207 HydrophobicContact CG-CD2 4.47Å; P187-W207 HydrophobicContact CG-CE3 4.04Å; P187-W207 HydrophobicContact CG-CZ3 4.44Å; N188-W207 WeakPolarHBondContact CA-O 3.31Å; G189-W207 PolarHBondContact N-O 3.49Å; G189-W207 PolarHBondContact O-N 3.34Å; G191-W207 PolarHBondContact O-NE1 2.83Å; L193-W207 HydrophobicContact CB-CH2 4.48Å; L193-W207 HydrophobicContact CB-CZ2 4Å; L193-W207 HydrophobicContact CD2-CH2 3.79Å; L193-W207 HydrophobicContact CD2-CZ2 4.16Å; Y203-W207 AromaticContact CD1-CE2 3.77Å; Y203-W207 AromaticContact CD1-CZ2 3.61Å; Y203-W207 HydrophobicContact CD1-CZ2 3.61Å; Y203-W207 AromaticContact CD1-NE1 3.6Å; Y203-W207 AromaticContact CE1-CE2 3.69Å; Y203-W207 AromaticContact CE1-CZ2 3.98Å; Y203-W207 HydrophobicContact CE1-CZ2 3.98Å; Y203-W207 AromaticContact CE1-NE1 3.33Å; Y203-W207 VanDerWaalsContact CE1-NE1 3.33Å; Y203-W207 HydrophobicContact CG-CZ2 4.35Å; G205-W207 VanDerWaalsContact O-CD1 3.24Å; W207-L211 CarbonylContact C-O 3.58Å; W207-L211 WeakPolarHBondContact CA-O 3.44Å; W207-P212 HydrophobicContact CD2-CB 4.27Å; W207-P212 HydrophobicContact CE3-CB 4.26Å; W207-P212 HydrophobicContact CE3-CG 4.3Å; W207-P212 HydrophobicContact CH2-CB 4.27Å; W207-P212 HydrophobicContact CH2-CG 3.91Å; W207-P212 HydrophobicContact CZ2-CB 4.27Å; W207-P212 HydrophobicContact CZ2-CG 4.38Å; W207-P212 HydrophobicContact CZ3-CB 4.27Å; W207-P212 HydrophobicContact CZ3-CG 3.88Å; W207-T333 HydrophobicContact CH2-CG2 4.03Å; W207-T333 HydrophobicContact CZ3-CG2 4.3Å; W207-F335 HydrophobicContact CZ3-CD2 4.39Å
208K79Confident59.4Low124 Ų12449.9 Ų49.954%0.53926%0.259SS..EExtended strand (participates in β ladder)trans-140.4123.1172.5-166.1-179.9177.4-178.10108.7G210 L211 C213K208-G210 PolarHBondContact O-N 3.27Å; K208-L211 PolarHBondContact N-O 2.8Å; K208-L211 PolarHBondContact O-N 2.83Å; K208-C213 HydrophobicContact CB-CB 4.22Å; K208-C213 WeakPolarHBondContact CB-SG 3.45Å
209D81.3Confident58.9Low81 Ų8146.6 Ų46.643%0.43324%0.241SC..THydrogen-bonded Turntrans49.436.4174.5-57.3-49.4000115.5K186 P187 N188K186-D209 WeakPolarHBondContact CD-O 3.34Å; K186-D209 PolarHBondContact NZ-O 2.83Å; P187-D209 PolarHBondContact O-N 2.89Å; N188-D209 PolarHBondContact ND2-N 2.95Å; N188-D209 VanDerWaalsContact ND2-N 3.1Å; N188-D209 PolarHBondContact ND2-OD1 3.1Å
210G79.6Confident58.7Low4 Ų447.2 Ų47.24%0.04125%0.245CC..THydrogen-bonded Turntrans91.61.8178.900000115.7P187 K208P187-G210 PolarHBondContact O-N 3.39Å; K208-G210 PolarHBondContact O-N 3.27Å
211L68.9Low57.9Low50 Ų5048.6 Ų48.626%0.26225%0.252SS..EExtended strand (participates in β ladder)trans-110.5141.8177.6-54-178.1000110.2W207 K208 L283 S337W207-L211 CarbonylContact C-O 3.58Å; W207-L211 WeakPolarHBondContact CA-O 3.44Å; K208-L211 PolarHBondContact N-O 2.8Å; K208-L211 PolarHBondContact O-N 2.83Å; L211-L283 HydrophobicContact CB-CD1 3.99Å; L211-L283 HydrophobicContact CD1-CD1 4.08Å; L211-L283 HydrophobicContact CD1-CD2 4.11Å; L211-S337 VanDerWaalsContact CD2-CB 3.44Å
212P68Low56.9Low0 Ų050.4 Ų50.40%027%0.265CS..EExtended strand (participates in β ladder)trans-69.6133.8164.314.3-5.2000108.8Y203 W207 V275 L283 I339Y203-P212 HydrophobicContact CD1-CB 4.31Å; Y203-P212 HydrophobicContact CD2-CB 4.07Å; Y203-P212 HydrophobicContact CE1-CB 3.75Å; Y203-P212 HydrophobicContact CE2-CB 3.48Å; Y203-P212 VanDerWaalsContact CE2-CB 3.48Å; Y203-P212 HydrophobicContact CE2-CG 4.46Å; Y203-P212 HydrophobicContact CG-CB 4.46Å; Y203-P212 WeakPolarHBondContact OH-CB 3.36Å; W207-P212 HydrophobicContact CD2-CB 4.27Å; W207-P212 HydrophobicContact CE3-CB 4.26Å; W207-P212 HydrophobicContact CE3-CG 4.3Å; W207-P212 HydrophobicContact CH2-CB 4.27Å; W207-P212 HydrophobicContact CH2-CG 3.91Å; W207-P212 HydrophobicContact CZ2-CB 4.27Å; W207-P212 HydrophobicContact CZ2-CG 4.38Å; W207-P212 HydrophobicContact CZ3-CB 4.27Å; W207-P212 HydrophobicContact CZ3-CG 3.88Å; P212-V275 HydrophobicContact CB-CG1 4.46Å; P212-V275 HydrophobicContact CB-CG2 4.29Å; P212-V275 HydrophobicContact CG-CG1 3.78Å; P212-V275 HydrophobicContact CG-CG2 4.24Å; P212-L283 VanDerWaalsContact O-CD1 3.32Å; P212-L283 WeakPolarHBondContact O-CD1 3.32Å; P212-I339 HydrophobicContact CG-CD1 4.05Å; P212-I339 HydrophobicContact CG-CG1 4.12Å
213C62Low55.3Low60 Ų6053.2 Ų53.241%0.40528%0.282SS..  trans-125.310.3-170.9-700000114.5L206 K208L206-C213 PolarHBondContact O-N 2.85Å; K208-C213 HydrophobicContact CB-CB 4.22Å; K208-C213 WeakPolarHBondContact CB-SG 3.45Å
214Q51.9Low53.3Low85 Ų8560.8 Ų60.840%0.39732%0.317SS..SBendtrans-127.5164.7165.8-73.9-178.9-39.200109.4Y203 L206Y203-Q214 WeakPolarHBondContact CE2-O 3.34Å; Y203-Q214 PolarHBondContact OH-N 3.44Å; Y203-Q214 PolarHBondContact OH-O 2.89Å; L206-Q214 HydrophobicContact CB-CG 4.12Å
215V43.4Very low51Low35 Ų3562.1 Ų62.121%0.21233%0.326CS..  trans-58.1139.2159.1-178.20000106.9N217 I273V215-N217 PolarHBondContact O-N 3.47Å; V215-I273 HydrophobicContact CG1-CB 4.07Å; V215-I273 HydrophobicContact CG1-CD1 4.49Å; V215-I273 HydrophobicContact CG1-CG1 4.48Å
216A42.4Very low48.8Very low4 Ų471.1 Ų71.13%0.03337%0.368CS..  trans-62.3126.4-179.400000109.4Y203 H218 I273Y203-A216 HydrophobicContact CD2-CB 3.53Å; Y203-A216 HydrophobicContact CE2-CB 3.88Å; Y203-A216 HydrophobicContact CG-CB 4.22Å; A216-H218 PolarHBondContact O-N 3.39Å; A216-I273 HydrophobicContact CB-CD1 3.55Å
217N32.5Very low46.5Very low73 Ų7377.5 Ų77.539%0.3939%0.393SS..SBendtrans-65.4-30.2-174.7-73.7-39000112E204 V215 W294E204-N217 PolarHBondContact O-N 3.47Å; V215-N217 PolarHBondContact O-N 3.47Å; N217-W294 PolarHBondContact O-NE1 2.94Å
218H33Very low43.9Very low110 Ų11085.6 Ų85.651%0.50943%0.431SS..  trans-141.2147.8170.2-71-15.2000110A216 W294A216-H218 PolarHBondContact O-N 3.39Å; H218-W294 AromaticContact ND1-CZ2 3.69Å
219M32.7Very low41.5Very low33 Ų3388.1 Ų88.116%0.16344%0.444CS..  trans-134110.8172.4177.9-178.4-80.600109.1P201 L221 I271 I273 P341P201-M219 HydrophobicContact CB-CE 3.63Å; P201-M219 HydrophobicContact CB-CG 3.46Å; P201-M219 VanDerWaalsContact CB-CG 3.46Å; P201-M219 HydrophobicContact CB-SD 3.63Å; P201-M219 HydrophobicContact CG-CE 4.29Å; M219-L221 HydrophobicContact SD-CD1 4.36Å; M219-I271 HydrophobicContact SD-CG2 4.2Å; M219-I273 HydrophobicContact CB-CD1 4.32Å; M219-I273 HydrophobicContact CE-CD1 3.46Å; M219-I273 VanDerWaalsContact CE-CD1 3.46Å; M219-I273 HydrophobicContact CE-CG1 3.83Å; M219-I273 HydrophobicContact SD-CD1 4.39Å; M219-P341 HydrophobicContact CE-CB 4.09Å
220N32.2Very low39.1Very low111 Ų11188.4 Ų88.459%0.59445%0.445SS*.  trans-88.6139.1173.3-78.1-12000111P201P201-N220 WeakPolarHBondContact CA-O 3.32Å
221L29.1Very low36.6Very low81 Ų8196.5 Ų96.542%0.42448%0.482SS..  trans-134.791.4176.2-97.7157.2000107.8L199 M219 V223L199-L221 WeakPolarHBondContact O-CD2 3.47Å; M219-L221 HydrophobicContact SD-CD1 4.36Å; L221-V223 PolarHBondContact O-N 3.08Å
222S27.8Very low34.6Very low55 Ų5599.4 Ų99.439%0.38551%0.506SS..  trans-89.4106.7-179.2-54.40000110.2N198 L199N198-S222 WeakPolarHBondContact O-CB 3.28Å; N198-S222 PolarHBondContact O-N 2.87Å; L199-S222 WeakPolarHBondContact CA-O 3.11Å; L199-S222 VanDerWaalsContact CD2-O 3.32Å; L199-S222 WeakPolarHBondContact CD2-O 3.46Å; L199-S222 WeakPolarHBondContact CG-O 3.37Å
223V28Very low32.6Very low76 Ų76107.3 Ų107.346%0.46155%0.549SS..  trans-96.3105174.3-176.40000109.4L199 L221 L347L199-V223 HydrophobicContact CD2-CB 4.44Å; L199-V223 HydrophobicContact CD2-CG1 4.48Å; L199-V223 HydrophobicContact CD2-CG2 4.34Å; L221-V223 PolarHBondContact O-N 3.08Å; V223-L347 HydrophobicContact CG1-CD1 4.16Å
224E25.6Very low30.8Very low161 Ų161108.1 Ų108.175%0.75256%0.555SS**  trans-79.5136.2165.8-69.4178.712500109.7
225L27.1Very low29.6Very low95 Ų95109.9 Ų109.950%0.49758%0.577SS.*  trans-111.6116.6173.8-76.3167.7000108.4K227 L347L225-K227 PolarHBondContact O-N 3Å; L225-L347 HydrophobicContact CD1-CD2 4.14Å; L225-L347 HydrophobicContact CD1-CG 4.5Å; L225-L347 HydrophobicContact CD2-CD1 4.27Å
226E24.9Very low28.8Very low190 Ų190114.2 Ų114.289%0.88861%0.607SS**  trans-61.4125.6173-65.9179153.200109.4E228E226-E228 PolarHBondContact O-N 3.49Å
227K27.2Very low27.8Very low195 Ų195121.1 Ų121.185%0.84864%0.643SS**  trans-84.6-3.5-160.2-97.1179.3173.3175.80115.8L225L225-K227 PolarHBondContact O-N 3Å
228E26.4Very low27.5Very low174 Ų174124 Ų12481%0.81366%0.662SS**SBendtrans-91.6-12.9-152.4-58.1-160.5136.800116.5E226E226-E228 PolarHBondContact O-N 3.49Å
229H27.9Very low26.9Very low177 Ų177125.6 Ų125.682%0.81967%0.671SS**  trans-128.552.1-174.3-69.4-7.1000113.8
230L30.2Very low26.5Very low88 Ų88131.3 Ų131.346%0.46169%0.691SS.*  trans-121.571.2175.3-86.9158.7000112.4K351L230-K351 PolarHBondContact O-NZ 3.26Å
231E27.5Very low26Very low173 Ų173134.5 Ų134.581%0.80870%0.695SS**  trans-69.3162.2152.2-65.5-169155.100110.2S234E231-S234 PolarHBondContact O-OG 2.98Å
232S27.1Very low25.8Very low111 Ų111137.5 Ų137.578%0.77671%0.712SS**THydrogen-bonded Turntrans-68.1143.3-171.332.90000113.5
233N25.2Very low25.6Very low167 Ų167139.5 Ų139.589%0.89373%0.725SS**THydrogen-bonded Turntrans69.721.7172.7-56.3-20000117.5S235N233-S235 PolarHBondContact O-N 2.79Å
234S25.6Very low25.5Very low76 Ų76141.5 Ų141.553%0.53174%0.74SS.*  trans-81.2112.2170.955.90000112.9E231E231-S234 PolarHBondContact O-OG 2.98Å
235S25.3Very low25.6Very low122 Ų122142 Ų14285%0.85375%0.746SS**  trans-101.1159.8173.161.20000112.2N233N233-S235 PolarHBondContact O-N 2.79Å
236C26Very low25.6Very low126 Ų126146.9 Ų146.985%0.85176%0.763SS**  trans-133.6142.7176-173.50000110.8
237L23Very low25.9Very low150 Ų150146.3 Ų146.379%0.78576%0.761SS**  trans-145.9131.4-165.4179.5159000110.4
238V25Very low26Very low132 Ų132148 Ų14880%0.876%0.762SS**  trans-147.4141.5173.9-173.90000110.7
239E21.5Very low26.1Very low145 Ų145144 Ų14468%0.67875%0.753SS**  trans-126177.2177.5-70.5-140.793.900110.1
240Y23.5Very low26.1Very low152 Ų152146.4 Ų146.460%0.59676%0.756SS**  cis-157.3-148.721.5-154.6-158.6000114.5
241R22Very low25.7Very low179 Ų179151.3 Ų151.368%0.67577%0.774SS**  trans-67.6175.5175.9-54.1168.6178.41501.8112.1
242N23.9Very low25.6Very low144 Ų144153.5 Ų153.577%0.7778%0.781SS**  cis-169.4158.928.6-152.86.5000116.2
243S24.8Very low25.3Very low96 Ų96153 Ų15367%0.67178%0.784SS**  trans63129.7148.6-159.20000122
244P26.7Very low25.2Very low118 Ų118151.1 Ų151.177%0.76678%0.784SS**  trans-95.8159.6175.237.8-34.7000114.7
245I26.8Very low25.1Very low173 Ų173153.3 Ų153.389%0.88780%0.799SS**  trans-108.8145.2165.3-65.6179.8000109.5
246K26.9Very low25Very low196 Ų196153.1 Ų153.185%0.85280%0.798SS**  trans-70.7144.9-168.9-56.3164-177.41680112.9
247E30.3Very low24.8Very low179 Ų179155.3 Ų155.384%0.83679%0.793SS**  -150.5-177.2112.3-123176.7-171.500113.4
248R30.8Very low25Very low230 Ų230154.7 Ų154.787%0.86879%0.789SS**  trans-81.4148.3-166-57.1161.4179.7153.7-2.3109.6
249S28.2Very low24.9Very low90 Ų90155.7 Ų155.763%0.62979%0.785SS**  cis-157.8-17722.254.60000112.4
250Y27.2Very low25.2Very low227 Ų227154.7 Ų154.789%0.8978%0.783SS**  trans85.1150.2-179.1-55.9-70.7000117.2
251K22.8Very low25.3Very low191 Ų191150.5 Ų150.583%0.8379%0.786SS**  trans-134.8142.2-179.3-68.9178.9175.7-179.30108.2
252F24.4Very low25.6Very low220 Ų220150.5 Ų150.597%0.96580%0.798SS**  -166.4168.4120.3-94.1-63.1000107.9
253A21.5Very low25.7Very low101 Ų101151 Ų15184%0.83580%0.801SS**  trans-151.4148.7-170.500000112.8
254S23.7Very low25.8Very low127 Ų127154.1 Ų154.189%0.88881%0.809SS**  trans-151.2166.7155.465.90000108.8
255S22.6Very low25.8Very low122 Ų122152.8 Ų152.885%0.85380%0.803SS**  trans-149.1140.7-178.659.10000110.4
256S22.8Very low25.7Very low118 Ų118153.6 Ų153.683%0.82580%0.803SS**  trans-134147.5169.648.40000110.1
257K22.5Very low25.8Very low172 Ų172150 Ų15075%0.74879%0.791SS**  trans-120.9130177-169.5-159.4-172.8-1540107E259K257-E259 WeakPolarHBondContact CE-OE1 3.49Å; K257-E259 IonicContact NZ-OE1 3.64Å; K257-E259 PolarHBondContact NZ-OE1 3.18Å
258I26.5Very low25.6Very low136 Ų136150.5 Ų150.570%0.69779%0.793SS**  trans-129126.5177.5-72.4179.6000108.4I260I258-I260 HydrophobicContact CG2-CD1 3.73Å; I258-I260 HydrophobicContact CG2-CG1 3.64Å
259E22.8Very low25.6Very low153 Ų153144.7 Ų144.772%0.71577%0.774SS**  trans-108.2128.7165.2-74.5162.1-166.300106.6K257K257-E259 WeakPolarHBondContact CE-OE1 3.49Å; K257-E259 IonicContact NZ-OE1 3.64Å; K257-E259 PolarHBondContact NZ-OE1 3.18Å
260I27.9Very low25.6Very low124 Ų124145.3 Ų145.364%0.63677%0.77SS**  trans-129.2125.9172.7-67.3172.7000107I258I258-I260 HydrophobicContact CG2-CD1 3.73Å; I258-I260 HydrophobicContact CG2-CG1 3.64Å
261G25.4Very low25.7Very low64 Ų64136.5 Ų136.566%0.6674%0.738SS**  trans-73.5167.7-179.200000113.3N263G261-N263 PolarHBondContact O-N 3Å
262L28.2Very low26Very low179 Ų179130.5 Ų130.594%0.93772%0.715SS**SBendtrans-71.587.7175.8-71.1165.6000110.8
263N26.8Very low26.3Very low155 Ų155120.7 Ų120.783%0.82967%0.673SS**  trans177.198.1153-93.4-19.9000108.6G261G261-N263 PolarHBondContact O-N 3Å
264L28Very low27Very low162 Ų162116.7 Ų116.785%0.84864%0.638SS**  trans-172.3143156.3-107.9158.6000111.6
265S26Very low27.6Very low90 Ų90111.2 Ų111.263%0.62960%0.599SS**  trans-78.4156.1173.149.10000112.2
266E25.6Very low28.3Very low190 Ų190107.1 Ų107.189%0.88857%0.565SS**  trans65.9133.8166.5-57.3-179.7155.800117.6
267M27.7Very low29Very low121 Ų121103.5 Ų103.560%0.59654%0.537SS*.  trans-153.2134.6162.7-81.5-165.8164.600110.2F269 K346M267-F269 HydrophobicContact CB-CE1 3.98Å; M267-F269 HydrophobicContact CB-CZ 4.05Å; M267-K346 PolarHBondContact SD-NZ 3.07Å
268E26.9Very low29.5Very low189 Ų189100.2 Ų100.288%0.88353%0.527SS*.  trans-90.1158173.4-59.1-179.9124.800111.7
269F29.7Very low30Very low107 Ų10799.9 Ų99.947%0.46953%0.527SS..  trans-140144.1174.3-39.1-67000111.3M267 K346M267-F269 HydrophobicContact CB-CE1 3.98Å; M267-F269 HydrophobicContact CB-CZ 4.05Å; F269-K346 HydrophobicContact CE1-CB 4.15Å; F269-K346 HydrophobicContact CE1-CD 3.74Å; F269-K346 HydrophobicContact CE2-CB 4.12Å; F269-K346 HydrophobicContact CZ-CB 3.73Å; F269-K346 HydrophobicContact CZ-CD 3.49Å; F269-K346 VanDerWaalsContact CZ-CD 3.49Å; F269-K346 HydrophobicContact CZ-CG 4.25Å
270N27.7Very low30.5Very low103 Ų103102.2 Ų102.255%0.55153%0.53SS*.  trans-109.2153.8173.5-63.4-35.1000110.8
271I29.8Very low30.7Very low42 Ų42104.9 Ų104.922%0.21553%0.532CS..  trans-133.6127.1176.5-59.2179.4000108.6M219 I273M219-I271 HydrophobicContact SD-CG2 4.2Å; I271-I273 HydrophobicContact CG2-CG1 4.24Å
272D30.1Very low31.3Very low65 Ų65105 Ų10535%0.34852%0.516SS..EExtended strand (participates in β ladder)trans-104.1146.7173.4-69.7-47.7000109.8V342D272-V342 PolarHBondContact N-O 3.24Å; D272-V342 VanDerWaalsContact N-O 3.13Å; D272-V342 CarbonylContact O-C 3.52Å; D272-V342 WeakPolarHBondContact O-CB 3.47Å; D272-V342 PolarHBondContact O-N 2.76Å
273I30.5Very low31.7Very low15 Ų1599.2 Ų99.28%0.07749%0.486CS..EExtended strand (participates in β ladder)trans-129.9110.4-177.6-52.8169.5000110.1V215 A216 M219 I271 I339V215-I273 HydrophobicContact CG1-CB 4.07Å; V215-I273 HydrophobicContact CG1-CD1 4.49Å; V215-I273 HydrophobicContact CG1-CG1 4.48Å; A216-I273 HydrophobicContact CB-CD1 3.55Å; M219-I273 HydrophobicContact CB-CD1 4.32Å; M219-I273 HydrophobicContact CE-CD1 3.46Å; M219-I273 VanDerWaalsContact CE-CD1 3.46Å; M219-I273 HydrophobicContact CE-CG1 3.83Å; M219-I273 HydrophobicContact SD-CD1 4.39Å; I271-I273 HydrophobicContact CG2-CG1 4.24Å; I273-I339 HydrophobicContact CG2-CG2 4.32Å
274C36.3Very low32.1Very low17 Ų1797.9 Ų97.912%0.11548%0.478CS..EExtended strand (participates in β ladder)trans-97.9120.1175.5-720000110.6Y276C274-Y276 HydrophobicContact CB-CD2 4.23Å; C274-Y276 HydrophobicContact CB-CE2 3.49Å; C274-Y276 VanDerWaalsContact CB-CE2 3.49Å; C274-Y276 WeakPolarHBondContact O-CD2 3.38Å
275V36.8Very low32.2Very low11 Ų1197.4 Ų97.47%0.06747%0.471CS..EExtended strand (participates in β ladder)trans-91.9131.3170.3-1730000109.2P212 I282 L283P212-V275 HydrophobicContact CB-CG1 4.46Å; P212-V275 HydrophobicContact CB-CG2 4.29Å; P212-V275 HydrophobicContact CG-CG1 3.78Å; P212-V275 HydrophobicContact CG-CG2 4.24Å; V275-I282 WeakPolarHBondContact O-CA 3.29Å; V275-L283 HydrophobicContact CB-CD1 4.2Å; V275-L283 HydrophobicContact CG1-CD1 3.64Å; V275-L283 HydrophobicContact CG1-CG 4.38Å; V275-L283 PolarHBondContact O-N 3.47Å
276Y36.6Very low32.3Very low36 Ų36102.8 Ų102.814%0.14149%0.486CS..EExtended strand (participates in β ladder)trans-116.1142.8-179-64.3-104.6000111C274 R281 I282 Y340C274-Y276 HydrophobicContact CB-CD2 4.23Å; C274-Y276 HydrophobicContact CB-CE2 3.49Å; C274-Y276 VanDerWaalsContact CB-CE2 3.49Å; C274-Y276 WeakPolarHBondContact O-CD2 3.38Å; Y276-R281 WeakPolarHBondContact CA-O 3.22Å; Y276-I282 HydrophobicContact CD1-CG1 3.96Å; Y276-I282 HydrophobicContact CE1-CD1 4.43Å; Y276-I282 HydrophobicContact CE1-CG1 3.58Å; Y276-Y340 AromaticContact CD2-CD2 3.39Å; Y276-Y340 HydrophobicContact CD2-CD2 3.39Å; Y276-Y340 AromaticContact CD2-CE2 3.82Å; Y276-Y340 HydrophobicContact CD2-CE2 3.82Å; Y276-Y340 AromaticContact CD2-CG 3.97Å; Y276-Y340 HydrophobicContact CD2-CG 3.97Å; Y276-Y340 AromaticContact CE2-CD2 3.99Å; Y276-Y340 HydrophobicContact CE2-CD2 3.99Å; Y276-Y340 HydrophobicContact CE2-CG 4.09Å; Y276-Y340 HydrophobicContact CG-CD2 4.16Å; Y276-Y340 HydrophobicContact CG-CE2 4.14Å
277N37.3Very low32.4Very low42 Ų4296.6 Ų96.623%0.22546%0.464CS..  trans-80.3172.9167.372.823.6000111.8N279 R280 R281 L283N277-N279 PolarHBondContact O-N 3.05Å; N277-N279 WeakPolarHBondContact OD1-CA 3.06Å; N277-N279 WeakPolarHBondContact OD1-CB 3.41Å; N277-N279 PolarHBondContact OD1-N 3.04Å; N277-R280 WeakPolarHBondContact O-CA 3.41Å; N277-R280 PolarHBondContact O-N 3.25Å; N277-R281 PolarHBondContact N-O 2.89Å; N277-R281 PolarHBondContact OD1-N 3.14Å; N277-R281 VanDerWaalsContact OD1-N 3.1Å; N277-R281 PolarHBondContact OD1-O 2.95Å; N277-L283 HydrophobicContact CB-CD2 3.98Å
278N33.6Very low32.5Very low103 Ų103100.3 Ų100.355%0.55148%0.479SS*.THydrogen-bonded Turntrans-62.1-18.2-174.9-56.740.3000113.3R280 G336N278-R280 VanDerWaalsContact C-N 3.29Å; N278-G336 PolarHBondContact ND2-O 2.92Å; N278-G336 PolarHBondContact OD1-O 2.7Å
279N37Very low32.5Very low129 Ų129101.7 Ų101.769%0.6948%0.476SS*.THydrogen-bonded Turntrans-9114.1173.9-62.7-16.2000112.6N277 R281N277-N279 PolarHBondContact O-N 3.05Å; N277-N279 WeakPolarHBondContact OD1-CA 3.06Å; N277-N279 WeakPolarHBondContact OD1-CB 3.41Å; N277-N279 PolarHBondContact OD1-N 3.04Å; N279-R281 PolarHBondContact O-N 2.82Å
280R32.2Very low32.3Very low203 Ų203103.2 Ų103.277%0.76649%0.485SS*.SBendtrans54.127.5-173.9-56.6-176.5-176166.52.7114.4N277 N278N277-R280 WeakPolarHBondContact O-CA 3.41Å; N277-R280 PolarHBondContact O-N 3.25Å; N278-R280 VanDerWaalsContact C-N 3.29Å
281R32.2Very low32.3Very low180 Ų180103.2 Ų103.268%0.67949%0.485SS*.  trans-90.2135.3167.8-60.1-176.1179-178.5-1.8108.9Y276 N277 N279Y276-R281 WeakPolarHBondContact CA-O 3.22Å; N277-R281 PolarHBondContact N-O 2.89Å; N277-R281 PolarHBondContact OD1-N 3.14Å; N277-R281 VanDerWaalsContact OD1-N 3.1Å; N277-R281 PolarHBondContact OD1-O 2.95Å; N279-R281 PolarHBondContact O-N 2.82Å
282I38.2Very low32.1Very low66 Ų66104.6 Ų104.634%0.33850%0.502SS..BIsolated β-bridgetrans-56.7140.2168.7-60.3170.2000108.3V275 Y276 I284V275-I282 WeakPolarHBondContact O-CA 3.29Å; Y276-I282 HydrophobicContact CD1-CG1 3.96Å; Y276-I282 HydrophobicContact CE1-CD1 4.43Å; Y276-I282 HydrophobicContact CE1-CG1 3.58Å; I282-I284 HydrophobicContact CB-CG1 4.14Å; I282-I284 HydrophobicContact CG2-CG1 3.97Å; I282-I284 PolarHBondContact O-N 3.32Å
283L37Very low32Very low58 Ų58104.9 Ų104.930%0.30450%0.503SS..  trans-73.877.9171.1-68.7-179.6000110.3L211 P212 V275 N277L211-L283 HydrophobicContact CB-CD1 3.99Å; L211-L283 HydrophobicContact CD1-CD1 4.08Å; L211-L283 HydrophobicContact CD1-CD2 4.11Å; P212-L283 VanDerWaalsContact O-CD1 3.32Å; P212-L283 WeakPolarHBondContact O-CD1 3.32Å; V275-L283 HydrophobicContact CB-CD1 4.2Å; V275-L283 HydrophobicContact CG1-CD1 3.64Å; V275-L283 HydrophobicContact CG1-CG 4.38Å; V275-L283 PolarHBondContact O-N 3.47Å; N277-L283 HydrophobicContact CB-CD2 3.98Å
284I35.1Very low31.8Very low127 Ų127108.4 Ų108.465%0.65152%0.516SS*.  trans-80.6124170.5-55.2174.1000107.5I282I282-I284 HydrophobicContact CB-CG1 4.14Å; I282-I284 HydrophobicContact CG2-CG1 3.97Å; I282-I284 PolarHBondContact O-N 3.32Å
285E30.1Very low31.3Very low152 Ų152113.2 Ų113.271%0.7154%0.539SS*.  trans-65.9144.6172.3-169.8171.3-123.700110.3S287E285-S287 PolarHBondContact O-N 2.62Å
286E27.1Very low30.9Very low203 Ų203114.2 Ų114.295%0.94955%0.552SS**THydrogen-bonded Turntrans-74.436.6-166.2-59-177.2123.800114.4
287S28.2Very low30.3Very low59 Ų59120 Ų12041%0.41358%0.577SS.*THydrogen-bonded Turntrans-136.715.7-165.465.10000115.3E285 R289E285-S287 PolarHBondContact O-N 2.62Å; S287-R289 VanDerWaalsContact C-N 3.31Å; S287-R289 PolarHBondContact O-N 2.99Å; S287-R289 VanDerWaalsContact O-N 3.17Å
288H29.9Very low29.9Very low199 Ų199124.8 Ų124.892%0.92161%0.608SS**  trans51.737.3171.1-74-71.8000115.7
289R26.4Very low29.6Very low219 Ų219130.6 Ų130.683%0.82662%0.622SS**  trans-119162.1178.5-75.9178.5175.5-166.4-2.9112.8S287S287-R289 VanDerWaalsContact C-N 3.31Å; S287-R289 PolarHBondContact O-N 2.99Å; S287-R289 VanDerWaalsContact O-N 3.17Å
290Q26.9Very low29.2Very low138 Ų138133.8 Ų133.865%0.64563%0.63SS**  trans-76.3156.1-164.3-74.9165.9-45.300113.6Q312Q290-Q312 VanDerWaalsContact NE2-NE2 3.14Å
291L26.1Very low28.8Very low104 Ų104130.9 Ų130.955%0.54563%0.629SS.*  trans-59.9134170.4-69.7152.9000110L293 P314L291-L293 PolarHBondContact O-N 3.31Å; L291-P314 HydrophobicContact CD1-CG 3.63Å
292A27.1Very low28.6Very low71 Ų71129.5 Ų129.559%0.58764%0.635SS**  trans-81.1114.1175.900000110.6
293L26.8Very low28.1Very low71 Ų71135 Ų13537%0.37266%0.662SS.*  trans-65.7131.6170.2-179.570.9000110.2L291 I295 L311L291-L293 PolarHBondContact O-N 3.31Å; L293-I295 HydrophobicContact CD2-CD1 3.96Å; L293-I295 HydrophobicContact CD2-CG1 3.87Å; L293-I295 HydrophobicContact CG-CG1 4.09Å; L293-L311 HydrophobicContact CD2-CB 4.49Å
294W27.4Very low27.5Very low89 Ų89141.4 Ų141.434%0.33769%0.691SS.*  trans-92.3110171.9-17282.2000111.4N217 H218N217-W294 PolarHBondContact O-NE1 2.94Å; H218-W294 AromaticContact ND1-CZ2 3.69Å
295I25.2Very low27.1Very low118 Ų118141.8 Ų141.861%0.60569%0.691SS**  trans-104.495.1169.2-53.6177.6000108.2L293L293-I295 HydrophobicContact CD2-CD1 3.96Å; L293-I295 HydrophobicContact CD2-CG1 3.87Å; L293-I295 HydrophobicContact CG-CG1 4.09Å
296G28Very low26.8Very low32 Ų32143.9 Ų143.933%0.3370%0.698SS.*  trans-10913017500000112.5
297K25.6Very low26.9Very low156 Ų156142.6 Ų142.668%0.67869%0.689SS**PPolyproline II helixtrans-83.7119.3173.2-105-173.4173.6-1750110.5R299 M305K297-R299 PolarHBondContact O-N 3.29Å; K297-M305 PolarHBondContact NZ-O 3.19Å; K297-M305 VanDerWaalsContact NZ-O 3.09Å
298V27.6Very low26.7Very low143 Ų143145.8 Ų145.887%0.86771%0.709SS**PPolyproline II helixtrans-64.5118.4155.5179.10000107.1
299R26.7Very low26.5Very low226 Ų226141.5 Ų141.585%0.85370%0.696SS**PPolyproline II helixtrans-90.3116.2173.7-76.8-175.5174.7174.9-2.4109.9K297K297-R299 PolarHBondContact O-N 3.29Å
300K28.7Very low26.5Very low196 Ų196137.8 Ų137.885%0.85269%0.693SS**PPolyproline II helixtrans-79.8150.3139.4-173.4177.5179.4-176.90107.1
301D25.6Very low26.4Very low141 Ų141137.3 Ų137.375%0.75469%0.694SS**SBendtrans-65.9153.1-179.7-73.1-55.2000113.5
302N26.1Very low26.4Very low151 Ų151138.5 Ų138.581%0.80770%0.697SS**SBendtrans71.8153.2-178.4-59.9-38.4000117.5
303M28.3Very low26.4Very low183 Ų183142.3 Ų142.390%0.90171%0.706SS**  trans74.2120.2179-53.1-56.6-100.700117.8
304Q24.2Very low26.6Very low192 Ų192141.9 Ų141.990%0.89771%0.707SS**  trans-89.5141.8175.8-56.7174.20.900110.7
305M26.9Very low26.8Very low134 Ų134143.6 Ų143.666%0.6673%0.727SS**  trans-176150.5152.2-101.5-64.2168.400109.9K297 F307K297-M305 PolarHBondContact NZ-O 3.19Å; K297-M305 VanDerWaalsContact NZ-O 3.09Å; M305-F307 HydrophobicContact SD-CE2 4.38Å; M305-F307 HydrophobicContact SD-CZ 3.93Å
306K24.1Very low27.3Very low197 Ų197144.9 Ų144.986%0.85773%0.731SS**  trans-137140177-76.3-173.7176.6-1770110.5
307F28.4Very low27.7Very low176 Ų176145.9 Ų145.977%0.77273%0.73SS**  trans-139.4143.2164.6-57.4-73.9000109.4M305M305-F307 HydrophobicContact SD-CE2 4.38Å; M305-F307 HydrophobicContact SD-CZ 3.93Å
308P24.9Very low28.4Very low126 Ų126143.8 Ų143.882%0.81873%0.733SS**  trans-97.8142.4177.936-31.5000112.6
309V26.6Very low28.8Very low109 Ų109139 Ų13966%0.66170%0.702SS**  trans-141.7148.5169.4-175.70000108.7L311V309-L311 HydrophobicContact CG1-CG 4.49Å
310D25Very low29.4Very low140 Ų140130 Ų13075%0.74967%0.67SS**  trans-127.3130.4-170.3-175.219.3000110
311L26.2Very low30.1Very low129 Ų129125.3 Ų125.368%0.67566%0.655SS**  trans-150.4157.5-169.5-76178.6000113.4L293 V309L293-L311 HydrophobicContact CD2-CB 4.49Å; V309-L311 HydrophobicContact CG1-CG 4.49Å
312Q25.7Very low30.8Very low128 Ų128120.8 Ų120.860%0.59863%0.634SS**  trans-135.2150.7-169.7-50.7-176.4-3.600113.9Q290Q290-Q312 VanDerWaalsContact NE2-NE2 3.14Å
313I26.9Very low31.4Very low152 Ų152115.3 Ų115.378%0.77960%0.604SS**  trans77.6121.9164.6-49.3171.9000116.8
314P30.9Very low32.2Very low62 Ų62112.4 Ų112.440%0.40359%0.587SS.*  trans-94164.7174.739.7-38.4000114L291L291-P314 HydrophobicContact CD1-CG 3.63Å
315V31.1Very low33.2Very low124 Ų124110.6 Ų110.675%0.75258%0.578SS**  trans-139.6142.8171.7-179.30000109.8T317V315-T317 PolarHBondContact O-N 3.21Å
316E36.3Very low33.8Very low145 Ų145112.1 Ų112.168%0.67858%0.581SS**  trans-63.2124.3174.7-65-172.2149.500111.1
317T36.9Very low34.2Very low53 Ų53105.2 Ų105.233%0.32557%0.566SS.*  trans-93.4148.7-175.161.20000112.7V315 L319 L320V315-T317 PolarHBondContact O-N 3.21Å; T317-L319 PolarHBondContact O-N 3.32Å; T317-L319 VanDerWaalsContact O-N 3.07Å; T317-L320 WeakPolarHBondContact O-CB 3.49Å; T317-L320 PolarHBondContact O-N 3.26Å
318P38.7Very low34.6Very low113 Ų113100.4 Ų100.473%0.73455%0.547SS*.Hα-helixtrans-57.3-24.6178-27.535.7000114.8L320 L321 S322P318-L320 VanDerWaalsContact C-N 3.26Å; P318-L320 PolarHBondContact O-N 2.9Å; P318-L321 WeakPolarHBondContact O-CB 3.33Å; P318-L321 PolarHBondContact O-N 2.58Å; P318-S322 PolarHBondContact O-N 2.81Å
319L37.1Very low35.4Very low43 Ų43100.2 Ų100.223%0.22553%0.534CS..Hα-helixtrans-67.2-26.2176.3-173.9124.4000112.6T317 L321 S322 L323 G343T317-L319 PolarHBondContact O-N 3.32Å; T317-L319 VanDerWaalsContact O-N 3.07Å; L319-L321 PolarHBondContact O-N 3.42Å; L319-S322 PolarHBondContact O-N 3.17Å; L319-S322 PolarHBondContact O-OG 3.44Å; L319-L323 HydrophobicContact CD2-CD1 3.63Å; L319-L323 HydrophobicContact CD2-CG 4.13Å; L319-L323 HydrophobicContact CG-CD1 4.41Å; L319-L323 HydrophobicContact CG-CG 4.41Å; L319-L323 WeakPolarHBondContact O-CG 3.39Å; L319-L323 PolarHBondContact O-N 2.97Å; L319-G343 WeakPolarHBondContact CD2-O 3.33Å
320L39.3Very low35.9Very low35 Ų3597 Ų9718%0.18351%0.514CS..Hα-helixtrans-65.4-30.8173.4-15575.7000111.9T317 P318 K324 P341 V342T317-L320 WeakPolarHBondContact O-CB 3.49Å; T317-L320 PolarHBondContact O-N 3.26Å; P318-L320 VanDerWaalsContact C-N 3.26Å; P318-L320 PolarHBondContact O-N 2.9Å; L320-K324 VanDerWaalsContact O-CB 3.24Å; L320-K324 WeakPolarHBondContact O-CB 3.39Å; L320-K324 PolarHBondContact O-N 2.93Å; L320-P341 WeakPolarHBondContact CD1-O 3.4Å; L320-V342 HydrophobicContact CD1-CB 4.38Å; L320-V342 HydrophobicContact CD1-CG1 4.39Å; L320-V342 HydrophobicContact CD1-CG2 3.91Å
321L43Very low36.7Very low99 Ų9990.8 Ų90.852%0.51848%0.481SS..Hα-helixtrans-72.2-44.7172.1-87.969000111.2P318 L319 L323 K324 E325P318-L321 WeakPolarHBondContact O-CB 3.33Å; P318-L321 PolarHBondContact O-N 2.58Å; L319-L321 PolarHBondContact O-N 3.42Å; L321-L323 PolarHBondContact O-N 2.96Å; L321-K324 WeakPolarHBondContact O-CB 3.47Å; L321-K324 PolarHBondContact O-N 2.9Å; L321-E325 WeakPolarHBondContact O-CG 3.12Å; L321-E325 PolarHBondContact O-N 2.8Å
322S40.1Very low37.6Very low45 Ų4589.3 Ų89.332%0.31547%0.471SS..Hα-helixtrans-71.3-31.4-176.771.50000113.8P318 L319 K326P318-S322 PolarHBondContact O-N 2.81Å; L319-S322 PolarHBondContact O-N 3.17Å; L319-S322 PolarHBondContact O-OG 3.44Å; S322-K326 WeakPolarHBondContact O-CB 3.41Å; S322-K326 VanDerWaalsContact O-CG 3.31Å; S322-K326 WeakPolarHBondContact O-CG 3.24Å; S322-K326 PolarHBondContact O-N 2.94Å
323L39.7Very low38.9Very low37 Ų3783.4 Ų83.419%0.19444%0.443CS..Hα-helixtrans-64.1-42.9169.6-72.1174.4000111.4L319 L321 K326 G327 I328L319-L323 HydrophobicContact CD2-CD1 3.63Å; L319-L323 HydrophobicContact CD2-CG 4.13Å; L319-L323 HydrophobicContact CG-CD1 4.41Å; L319-L323 HydrophobicContact CG-CG 4.41Å; L319-L323 WeakPolarHBondContact O-CG 3.39Å; L319-L323 PolarHBondContact O-N 2.97Å; L321-L323 PolarHBondContact O-N 2.96Å; L323-K326 PolarHBondContact O-N 2.95Å; L323-G327 PolarHBondContact O-N 2.92Å; L323-I328 HydrophobicContact CB-CB 4.31Å; L323-I328 HydrophobicContact CD2-CB 4.25Å; L323-I328 HydrophobicContact CD2-CD1 3.99Å; L323-I328 HydrophobicContact CD2-CG2 4.29Å; L323-I328 CarbonylContact O-C 3.5Å; L323-I328 WeakPolarHBondContact O-CA 3.17Å; L323-I328 WeakPolarHBondContact O-CB 3.39Å; L323-I328 PolarHBondContact O-N 2.81Å
324K43.4Very low40.1Very low121 Ų12177.7 Ų77.753%0.52642%0.416SS..Hα-helixtrans-62.7-43.6176.4-169.8-179.9-172.11770111.6L320 L321 K326 G327 F329L320-K324 VanDerWaalsContact O-CB 3.24Å; L320-K324 WeakPolarHBondContact O-CB 3.39Å; L320-K324 PolarHBondContact O-N 2.93Å; L321-K324 WeakPolarHBondContact O-CB 3.47Å; L321-K324 PolarHBondContact O-N 2.9Å; K324-K326 VanDerWaalsContact C-N 3.31Å; K324-K326 PolarHBondContact O-N 3.33Å; K324-G327 PolarHBondContact O-N 2.73Å; K324-F329 HydrophobicContact CB-CD1 4.38Å; K324-F329 HydrophobicContact CB-CE1 4.45Å; K324-F329 HydrophobicContact CG-CD1 3.54Å; K324-F329 HydrophobicContact CG-CE1 3.52Å; K324-F329 WeakPolarHBondContact O-CE1 3.25Å; K324-F329 WeakPolarHBondContact O-CZ 2.99Å
325E45.8Very low41.6Very low155 Ų15577.4 Ų77.472%0.72441%0.409SS*.Hα-helixtrans-65-31.4174.8-72.3164.5173.100112.9L321 G327L321-E325 WeakPolarHBondContact O-CG 3.12Å; L321-E325 PolarHBondContact O-N 2.8Å; E325-G327 VanDerWaalsContact C-N 3.32Å; E325-G327 PolarHBondContact O-N 3.07Å
326K39.9Very low42.2Very low166 Ų16672.9 Ų72.972%0.72239%0.387SS*.THydrogen-bonded Turntrans-83.88.5178.2-74.9-177.2175.8-172.80115.4S322 L323 K324 I328S322-K326 WeakPolarHBondContact O-CB 3.41Å; S322-K326 VanDerWaalsContact O-CG 3.31Å; S322-K326 WeakPolarHBondContact O-CG 3.24Å; S322-K326 PolarHBondContact O-N 2.94Å; L323-K326 PolarHBondContact O-N 2.95Å; K324-K326 VanDerWaalsContact C-N 3.31Å; K324-K326 PolarHBondContact O-N 3.33Å; K326-I328 VanDerWaalsContact C-N 3.3Å; K326-I328 HydrophobicContact CB-CG1 4.5Å; K326-I328 PolarHBondContact O-N 2.84Å
327G32.5Very low42.6Very low51 Ų5166 Ų6653%0.52636%0.355SS..THydrogen-bonded Turntrans83.9-1.1-178.200000115L323 K324 E325 F329L323-G327 PolarHBondContact O-N 2.92Å; K324-G327 PolarHBondContact O-N 2.73Å; E325-G327 VanDerWaalsContact C-N 3.32Å; E325-G327 PolarHBondContact O-N 3.07Å; G327-F329 WeakPolarHBondContact O-CD2 3.4Å; G327-F329 PolarHBondContact O-N 2.88Å; G327-F329 VanDerWaalsContact O-N 3.07Å
328I37.3Very low42.9Very low75 Ų7567 Ų6739%0.38535%0.353SS..  trans-9160.7-178.4-49.4174.3000108.2L200 L323 K326L200-I328 HydrophobicContact CD2-CG2 4.13Å; L323-I328 HydrophobicContact CB-CB 4.31Å; L323-I328 HydrophobicContact CD2-CB 4.25Å; L323-I328 HydrophobicContact CD2-CD1 3.99Å; L323-I328 HydrophobicContact CD2-CG2 4.29Å; L323-I328 CarbonylContact O-C 3.5Å; L323-I328 WeakPolarHBondContact O-CA 3.17Å; L323-I328 WeakPolarHBondContact O-CB 3.39Å; L323-I328 PolarHBondContact O-N 2.81Å; K326-I328 VanDerWaalsContact C-N 3.3Å; K326-I328 HydrophobicContact CB-CG1 4.5Å; K326-I328 PolarHBondContact O-N 2.84Å
329F40.6Very low43.2Very low122 Ų12262 Ų6254%0.53532%0.32SS..  trans-73.7-53.2-164.9-78.9-83000114.9K324 G327K324-F329 HydrophobicContact CB-CD1 4.38Å; K324-F329 HydrophobicContact CB-CE1 4.45Å; K324-F329 HydrophobicContact CG-CD1 3.54Å; K324-F329 HydrophobicContact CG-CE1 3.52Å; K324-F329 WeakPolarHBondContact O-CE1 3.25Å; K324-F329 WeakPolarHBondContact O-CZ 2.99Å; G327-F329 WeakPolarHBondContact O-CD2 3.4Å; G327-F329 PolarHBondContact O-N 2.88Å; G327-F329 VanDerWaalsContact O-N 3.07Å
330T38.4Very low43.4Very low42 Ų4262.6 Ų62.626%0.25832%0.32SS..  trans-161.5161.8-173.548.80000110.1Y338 Y340T330-Y338 HydrophobicContact CG2-CD1 3.97Å; T330-Y338 HydrophobicContact CG2-CG 4.39Å; T330-Y340 HydrophobicContact CG2-CD1 3.92Å; T330-Y340 HydrophobicContact CG2-CD2 4.29Å; T330-Y340 HydrophobicContact CG2-CE1 3.44Å; T330-Y340 VanDerWaalsContact CG2-CE1 3.44Å; T330-Y340 HydrophobicContact CG2-CE2 3.88Å; T330-Y340 HydrophobicContact CG2-CG 4.33Å; T330-Y340 VanDerWaalsContact CG2-CZ 3.42Å
331M41.9Very low43.3Very low9 Ų962.1 Ų62.14%0.04432%0.319CS..EExtended strand (participates in β ladder)trans-93.797150-167.7-165.6-44.100108.6L193 P201 T333 Y338 I339L193-M331 HydrophobicContact CD2-SD 3.44Å; L193-M331 WeakPolarHBondContact CD2-SD 3.2Å; L193-M331 HydrophobicContact CG-SD 3.63Å; P201-M331 WeakPolarHBondContact O-CE 3.32Å; M331-T333 PolarHBondContact O-N 2.86Å; M331-Y338 WeakPolarHBondContact O-CA 3.39Å; M331-I339 HydrophobicContact CB-CB 4.13Å; M331-I339 HydrophobicContact CB-CG1 4.48Å; M331-I339 HydrophobicContact CE-CD1 4.23Å; M331-I339 PolarHBondContact N-O 3.2Å; M331-I339 PolarHBondContact O-N 3.17Å; M331-I339 HydrophobicContact SD-CD1 3.99Å
332E44.5Very low42.9Very low98 Ų9858.3 Ų58.346%0.45830%0.299SS..EExtended strand (participates in β ladder)trans-61.2122.9158.1-171173.6178.500107.8M176 S337 Y338M176-E332 WeakPolarHBondContact CE-O 3.33Å; E332-S337 CarbonylContact C-O 3.53Å; E332-S337 WeakPolarHBondContact CA-O 3.46Å; E332-Y338 HydrophobicContact CB-CD1 3.9Å; E332-Y338 HydrophobicContact CB-CE1 3.67Å; E332-Y338 HydrophobicContact CG-CD1 4.21Å; E332-Y338 HydrophobicContact CG-CE1 3.69Å
333T52.7Low42.5Very low4 Ų457 Ų573%0.02529%0.293CS..  trans-78.2159.5176.773.40000109.7L193 W207 M331 F335 G336 S337 I339L193-T333 HydrophobicContact CD2-CG2 3.88Å; W207-T333 HydrophobicContact CH2-CG2 4.03Å; W207-T333 HydrophobicContact CZ3-CG2 4.3Å; M331-T333 PolarHBondContact O-N 2.86Å; T333-F335 PolarHBondContact O-N 2.77Å; T333-F335 PolarHBondContact OG1-N 2.94Å; T333-G336 PolarHBondContact O-N 3.36Å; T333-S337 WeakPolarHBondContact CG2-OG 3.48Å; T333-S337 PolarHBondContact N-O 2.88Å; T333-S337 PolarHBondContact OG1-N 2.98Å; T333-S337 PolarHBondContact OG1-O 2.84Å; T333-S337 PolarHBondContact OG1-OG 3.12Å; T333-I339 HydrophobicContact CG2-CD1 4.15Å; T333-I339 HydrophobicContact CG2-CG1 3.96Å
334P51.4Low42Very low32 Ų3258.4 Ų58.421%0.20831%0.306CS..THydrogen-bonded Turntrans-57-7.3171.3-25.936.1000115.3M170 M172 M176 L193M170-P334 HydrophobicContact CE-CB 3.39Å; M170-P334 HydrophobicContact CE-CG 3.99Å; M172-P334 HydrophobicContact CE-CB 4.06Å; M172-P334 HydrophobicContact CG-CB 3.97Å; M172-P334 HydrophobicContact CG-CG 3.69Å; M172-P334 HydrophobicContact SD-CB 3.8Å; M172-P334 HydrophobicContact SD-CG 4.21Å; M176-P334 HydrophobicContact CB-CG 4.41Å; M176-P334 HydrophobicContact SD-CG 4.2Å; L193-P334 HydrophobicContact CD1-CG 4.39Å
335F62.4Low41.2Very low57 Ų5756.9 Ų56.925%0.2531%0.306CS..THydrogen-bonded Turntrans-1158.9-171.3-45.1-75.4000112.5M170 Y178 F182 P187 W207 T333M170-F335 HydrophobicContact CE-CE1 3.53Å; M170-F335 HydrophobicContact CE-CE2 4.23Å; M170-F335 HydrophobicContact CE-CZ 3.33Å; M170-F335 HydrophobicContact SD-CE1 4.34Å; M170-F335 HydrophobicContact SD-CZ 4.46Å; Y178-F335 HydrophobicContact CD2-CE2 4.13Å; Y178-F335 HydrophobicContact CG-CE2 4.23Å; Y178-F335 HydrophobicContact CG-CZ 4.25Å; F182-F335 HydrophobicContact CE1-CE1 4.15Å; F182-F335 HydrophobicContact CE1-CZ 4.17Å; F182-F335 HydrophobicContact CZ-CZ 4.46Å; P187-F335 VanDerWaalsContact CD-CE1 3.4Å; P187-F335 HydrophobicContact CG-CD1 4.06Å; P187-F335 HydrophobicContact CG-CD2 3.56Å; P187-F335 HydrophobicContact CG-CE1 3.77Å; P187-F335 HydrophobicContact CG-CE2 3.23Å; P187-F335 HydrophobicContact CG-CG 3.96Å; P187-F335 HydrophobicContact CG-CZ 3.32Å; W207-F335 HydrophobicContact CZ3-CD2 4.39Å; T333-F335 PolarHBondContact O-N 2.77Å; T333-F335 PolarHBondContact OG1-N 2.94Å
336G44.8Very low40.3Very low28 Ų2855.3 Ų55.329%0.28930%0.297SS..SBendtrans79.127.6173.400000115N278 T333N278-G336 PolarHBondContact ND2-O 2.92Å; N278-G336 PolarHBondContact OD1-O 2.7Å; T333-G336 PolarHBondContact O-N 3.36Å
337S43.9Very low39.7Very low1 Ų152.3 Ų52.31%0.00729%0.289CS..  trans-116.8167.6172.6580000111L211 E332 T333L211-S337 VanDerWaalsContact CD2-CB 3.44Å; E332-S337 CarbonylContact C-O 3.53Å; E332-S337 WeakPolarHBondContact CA-O 3.46Å; T333-S337 WeakPolarHBondContact CG2-OG 3.48Å; T333-S337 PolarHBondContact N-O 2.88Å; T333-S337 PolarHBondContact OG1-N 2.98Å; T333-S337 PolarHBondContact OG1-O 2.84Å; T333-S337 PolarHBondContact OG1-OG 3.12Å
338Y43.3Very low39.5Very low73 Ų7357.2 Ų57.229%0.28630%0.301SS..EExtended strand (participates in β ladder)trans-127.7125.9-173.6-62.1-83.2000112.6T330 M331 E332T330-Y338 HydrophobicContact CG2-CD1 3.97Å; T330-Y338 HydrophobicContact CG2-CG 4.39Å; M331-Y338 WeakPolarHBondContact O-CA 3.39Å; E332-Y338 HydrophobicContact CB-CD1 3.9Å; E332-Y338 HydrophobicContact CB-CE1 3.67Å; E332-Y338 HydrophobicContact CG-CD1 4.21Å; E332-Y338 HydrophobicContact CG-CE1 3.69Å
339I45.6Very low39Very low8 Ų857.2 Ų57.24%0.04131%0.308CS..EExtended strand (participates in β ladder)trans-98.1130.1170.6-40-175.4000108.8L193 Y203 P212 I273 M331 T333L193-I339 HydrophobicContact CD2-CD1 4.34Å; Y203-I339 HydrophobicContact CD2-CD1 4.11Å; Y203-I339 HydrophobicContact CG-CD1 3.98Å; P212-I339 HydrophobicContact CG-CD1 4.05Å; P212-I339 HydrophobicContact CG-CG1 4.12Å; I273-I339 HydrophobicContact CG2-CG2 4.32Å; M331-I339 HydrophobicContact CB-CB 4.13Å; M331-I339 HydrophobicContact CB-CG1 4.48Å; M331-I339 HydrophobicContact CE-CD1 4.23Å; M331-I339 PolarHBondContact N-O 3.2Å; M331-I339 PolarHBondContact O-N 3.17Å; M331-I339 HydrophobicContact SD-CD1 3.99Å; T333-I339 HydrophobicContact CG2-CD1 4.15Å; T333-I339 HydrophobicContact CG2-CG1 3.96Å
340Y41.6Very low38.4Very low57 Ų5756.9 Ų56.922%0.22432%0.32CS..EExtended strand (participates in β ladder)trans-114.3118.4180-70.9-102.9000109.7Y276 T330Y276-Y340 AromaticContact CD2-CD2 3.39Å; Y276-Y340 HydrophobicContact CD2-CD2 3.39Å; Y276-Y340 AromaticContact CD2-CE2 3.82Å; Y276-Y340 HydrophobicContact CD2-CE2 3.82Å; Y276-Y340 AromaticContact CD2-CG 3.97Å; Y276-Y340 HydrophobicContact CD2-CG 3.97Å; Y276-Y340 AromaticContact CE2-CD2 3.99Å; Y276-Y340 HydrophobicContact CE2-CD2 3.99Å; Y276-Y340 HydrophobicContact CE2-CG 4.09Å; Y276-Y340 HydrophobicContact CG-CD2 4.16Å; Y276-Y340 HydrophobicContact CG-CE2 4.14Å; T330-Y340 HydrophobicContact CG2-CD1 3.92Å; T330-Y340 HydrophobicContact CG2-CD2 4.29Å; T330-Y340 HydrophobicContact CG2-CE1 3.44Å; T330-Y340 VanDerWaalsContact CG2-CE1 3.44Å; T330-Y340 HydrophobicContact CG2-CE2 3.88Å; T330-Y340 HydrophobicContact CG2-CG 4.33Å; T330-Y340 VanDerWaalsContact CG2-CZ 3.42Å
341P37.1Very low37.9Very low24 Ų2463.2 Ų63.216%0.15634%0.344CS..EExtended strand (participates in β ladder)trans-77.9127.7172.430.5-31.5000110.5P201 M219 L320P201-P341 HydrophobicContact CG-CB 4.21Å; P201-P341 HydrophobicContact CG-CG 4.37Å; M219-P341 HydrophobicContact CE-CB 4.09Å; L320-P341 WeakPolarHBondContact CD1-O 3.4Å
342V33.2Very low37.2Very low19 Ų1968.6 Ų68.612%0.11538%0.378CS..EExtended strand (participates in β ladder)trans-125.993.2178.7-165.40000110D272 L320D272-V342 PolarHBondContact N-O 3.24Å; D272-V342 VanDerWaalsContact N-O 3.13Å; D272-V342 CarbonylContact O-C 3.52Å; D272-V342 WeakPolarHBondContact O-CB 3.47Å; D272-V342 PolarHBondContact O-N 2.76Å; L320-V342 HydrophobicContact CD1-CB 4.38Å; L320-V342 HydrophobicContact CD1-CG1 4.39Å; L320-V342 HydrophobicContact CD1-CG2 3.91Å
343G32.2Very low36.3Very low17 Ų1769.4 Ų69.418%0.17539%0.39CS..  trans176.3142179.400000113.7L319L319-G343 WeakPolarHBondContact CD2-O 3.33Å
344S28.7Very low35.2Very low67 Ų6775.9 Ų75.947%0.46943%0.429SS..  trans-74.7145-171.652.70000114.2
345V28.4Very low34.3Very low89 Ų8981.4 Ų81.454%0.53946%0.457SS..  trans-107.1138.4177.5-1780000110.4
346K26.4Very low32.6Very low123 Ų12387.6 Ų87.654%0.53549%0.487SS..  trans-130.6147.7169.8-153.4-178-172-175.80109.2M267 F269M267-K346 PolarHBondContact SD-NZ 3.07Å; F269-K346 HydrophobicContact CE1-CB 4.15Å; F269-K346 HydrophobicContact CE1-CD 3.74Å; F269-K346 HydrophobicContact CE2-CB 4.12Å; F269-K346 HydrophobicContact CZ-CB 3.73Å; F269-K346 HydrophobicContact CZ-CD 3.49Å; F269-K346 VanDerWaalsContact CZ-CD 3.49Å; F269-K346 HydrophobicContact CZ-CG 4.25Å
347L26.8Very low31.9Very low103 Ų10394.5 Ų94.554%0.53951%0.511SS..  trans-132.1139.6-167.8-171.3142.4000110.4V223 L225V223-L347 HydrophobicContact CG1-CD1 4.16Å; L225-L347 HydrophobicContact CD1-CD2 4.14Å; L225-L347 HydrophobicContact CD1-CG 4.5Å; L225-L347 HydrophobicContact CD2-CD1 4.27Å
348I28.5Very low31.2Very low153 Ų153100.8 Ų100.879%0.78555%0.545SS*.  trans-139125.2-179.5-55.3-179.9000109.1
349S27.1Very low30.5Very low75 Ų75101.9 Ų101.952%0.52456%0.563SS.*  trans-97.1145.3172.554.20000111.2
350S26.5Very low29.6Very low115 Ų115109.1 Ų109.180%0.80460%0.601SS**  trans-96.9146.7178.454.40000113.6
351K29Very low28.9Very low175 Ų175111.9 Ų111.976%0.76162%0.624SS**  trans-156.4165.8147.7-109.3168.7-172.6178.80108.7L230L230-K351 PolarHBondContact O-NZ 3.26Å
352T26.8Very low28.4Very low123 Ų123118.9 Ų118.976%0.75565%0.654SS**  trans-126.3150.1-144.443.10000114.8
353V26.1Very low28.1Very low115 Ų115122 Ų12270%0.69768%0.676SS**  trans56.4125.2148.6177.90000118.1
354T29.8Very low27.9Very low139 Ų139126.2 Ų126.285%0.85370%0.699SS**  trans-129.9126153500000107.5
355D31.5Very low27.9Very low149 Ų149129.5 Ų129.580%0.79771%0.712SS**  trans-72.1141.8-175.1-57.2-71.3000113
356E28.1Very low28Very low186 Ų186131.2 Ų131.287%0.86972%0.717SS**  trans-91.9106.1162.8-74.3-166.4151.500110.4
357Q29.3Very low28.2Very low173 Ų173131.4 Ų131.481%0.80872%0.724SS**  trans-161.2149.3150.4-122.9160.979.900114.4
358N29.9Very low28.4Very low133 Ų133132.2 Ų132.271%0.71173%0.734SS**  trans79.398.5161.4-58.2-35.7000119.8
359S29Very low28.5Very low96 Ų96130.6 Ų130.667%0.67173%0.726SS**  86102.3114.972.20000121.3
360L25.6Very low28.6Very low161 Ų161134.9 Ų134.984%0.84374%0.738SS**  82.4147.7114.6-82.7165.9000122.1
361V27.6Very low28.8Very low114 Ų114132.5 Ų132.569%0.69173%0.731SS**  trans80.2103.7158.7174.60000118.1
362H26.9Very low28.7Very low172 Ų172131.1 Ų131.180%0.79673%0.731SS**  39.8145.1125.5-62.4-71.4000121.5
363S26.8Very low28.8Very low83 Ų83130.7 Ų130.758%0.5873%0.728SS**  cis-174.6-178.1-4.151.20000110.2
364T26.6Very low28.9Very low106 Ų106131.5 Ų131.565%0.6573%0.728SS**  trans63.9135.5150.249.60000117.7
365D28.6Very low28.9Very low137 Ų137132 Ų13273%0.73373%0.725SS**  cis-162.4179.31.7-110.6-20.1000112.1
366D30.8Very low28.7Very low124 Ų124131.2 Ų131.266%0.66372%0.721SS**  trans75.999.6147.1-80.78.8000122.5
367N30Very low28.8Very low127 Ų127129.3 Ų129.368%0.67972%0.716SS**  110.3125107-80.9-35.1000122.5
368V32.3Very low28.7Very low121 Ų121126.3 Ų126.373%0.73371%0.705SS**  trans74.1123.1134.4170.60000117.7
369D29.8Very low28.8Very low119 Ų119127.3 Ų127.364%0.63671%0.706SS**  cis-165172.3-1.3-137.5-34.6000115.8
370H30.6Very low28.7Very low165 Ų165130 Ų13076%0.76471%0.708SS**  trans71.5123.5150.6-69.92.5000122.2
371G30.1Very low28.9Very low64 Ų64128 Ų12866%0.6670%0.698SS**  trans127.468158.500000116.2
372I26.8Very low28.9Very low147 Ų147130.5 Ų130.575%0.75470%0.7SS**  52.7115.377.7-54.8177.3000110.6
373T29.1Very low28.8Very low113 Ų113132.4 Ų132.469%0.69370%0.7SS**  cis-165.8167.917.922.70000108.9
374N26.9Very low28.7Very low133 Ų133133.6 Ų133.671%0.71171%0.708SS**  cis-174.3178.5-22.6-101.214.7000108.1
375L29.9Very low28.7Very low149 Ų149135.3 Ų135.378%0.7872%0.718SS**  trans79.4111.4171-53.7165.5000114.3
376N27.4Very low28.4Very low133 Ų133135.3 Ų135.371%0.71172%0.718SS**  cis72.4139.147.8-50.48.6000111.4
377L30.3Very low28.2Very low145 Ų145136.4 Ų136.476%0.75972%0.724SS**  cis-138.1144.131.9-74.2160.7000111
378N28.5Very low27.8Very low110 Ų110138.3 Ų138.359%0.58873%0.729SS**  61.1139.892.7-51.637.6000114
379E31.1Very low27.4Very low154 Ų154144.6 Ų144.672%0.7274%0.739SS**  cis-158.7-175.66.5-133.9151.7-134.800113.4
380E27.2Very low27.1Very low154 Ų154143.1 Ų143.172%0.7274%0.739SS**  trans-24.8168.4163.4-67.4176155.600119.1
381D29.8Very low26.7Very low119 Ų119143 Ų14364%0.63674%0.744SS**  cis-151.4-179.329.5-158.20.3000114.7
382K26.5Very low26.5Very low166 Ų166146 Ų14672%0.72275%0.754SS**  trans-101.8-175.6-170.6-62.3163179.5156.10112.5
383R25.8Very low26.3Very low211 Ų211144.2 Ų144.280%0.79676%0.755SS**  trans88.6109.8164.4-51.2170-150.3-145.53.9113.2
384S23.7Very low26.2Very low109 Ų109146.3 Ų146.376%0.76276%0.76SS**  76.7120.952.279.30000114.4
385V27.2Very low26Very low141 Ų141147.7 Ų147.786%0.85576%0.762SS**  trans-167.5144150.6132.40000108.1
386N22.9Very low25.8Very low137 Ų137146.3 Ų146.373%0.73376%0.756SS**  trans-76.9161.5172-59.6-14.8000109.1
387D26.2Very low25.8Very low147 Ų147149.4 Ų149.479%0.78677%0.766SS**  -177.8178.272-107.8-49.1000112.6
388Q22.7Very low25.5Very low167 Ų167148.6 Ų148.678%0.7876%0.762SS**  trans-70.7149.4-174.3-54.5170.5-1900113.9
389W22.4Very low25.2Very low253 Ų253152.9 Ų152.996%0.95878%0.779SS**  -162126.4127.1-100-9.3000116
390S23.4Very low24.9Very low89 Ų89156.2 Ų156.262%0.62279%0.785SS**  trans38.4118.8143.264.50000122.5
391N22.5Very low24.7Very low163 Ų163157 Ų15787%0.87279%0.793SS**  48.3105.1127.3-57.6-0.8000120
392S25.6Very low24.4Very low125 Ų125156 Ų15687%0.87480%0.795SS**  -146.8144.4126.655.30000111.2
393S22.5Very low24.4Very low110 Ų110153.3 Ų153.377%0.76979%0.789SS**  trans-93.3136-175.650.80000112.3
394I26.8Very low24.4Very low158 Ų158148.8 Ų148.881%0.8178%0.777SS**  trans-167.297.4150.9-92.4139.1000103.5
395E24.5Very low24.7Very low162 Ų162146.7 Ų146.776%0.75776%0.759SS**  71.4116.788.2-76.9-162.8171.400114.8
396N25.3Very low24.7Very low120 Ų120143.9 Ų143.964%0.64274%0.736SS**  trans50.9113.1147.8-59.4-54.7000119.7
397E26.1Very low25Very low197 Ų197141.5 Ų141.592%0.92172%0.722SS**  -140.3115.1121.6-135.4171.9-134.300111.3Q399E397-Q399 PolarHBondContact O-N 2.89Å
398N24.2Very low24.9Very low128 Ų128140.6 Ų140.668%0.68471%0.708SS**  trans-83.8109.5-174.2-71.6-78.5000110.1R400N398-R400 VanDerWaalsContact C-N 3.29Å; N398-R400 PolarHBondContact O-N 3.47Å
399Q23.9Very low25.1Very low201 Ų201139.7 Ų139.794%0.93970%0.702SS**  trans-69.986.7170.4-72.5-169.4-14.700110.6E397E397-Q399 PolarHBondContact O-N 2.89Å
400R23.6Very low25.4Very low224 Ų224132.5 Ų132.585%0.84568%0.679SS**  trans-64.5133.8175.8-80176.9161.1166.6-6.8111.1N398 S402N398-R400 VanDerWaalsContact C-N 3.29Å; N398-R400 PolarHBondContact O-N 3.47Å; R400-S402 PolarHBondContact O-N 3.4Å
401L23.4Very low25.4Very low170 Ų170132.5 Ų132.589%0.8968%0.679SS**  trans-58.6105.6161.5-72.3153000109.6N403L401-N403 PolarHBondContact O-N 2.92Å
402S23.3Very low25.8Very low97 Ų97127.1 Ų127.168%0.67865%0.652SS**  trans-88.1101.1175.954.30000110.8R400 E404R400-S402 PolarHBondContact O-N 3.4Å; S402-E404 PolarHBondContact O-N 2.73Å
403N27Very low25.8Very low111 Ų111129.6 Ų129.659%0.59466%0.656SS**  trans-66.494.6166.5-71.5-41.3000109.2L401 V405L401-N403 PolarHBondContact O-N 2.92Å; N403-V405 PolarHBondContact O-N 3.1Å; N403-V405 VanDerWaalsContact O-N 3.15Å
404E25.6Very low26Very low116 Ų116132.7 Ų132.754%0.54265%0.65SS.*  trans-71108.8176.4-66.4-160142.900110.7S402 F406S402-E404 PolarHBondContact O-N 2.73Å; E404-F406 HydrophobicContact CB-CE2 3.82Å; E404-F406 HydrophobicContact CB-CZ 4.18Å; E404-F406 WeakPolarHBondContact OE2-CZ 3.31Å
405V28.7Very low25.9Very low64 Ų64128.2 Ų128.239%0.38864%0.643SS.*EExtended strand (participates in β ladder)trans-98.6102.6173.9-179.40000108.5N403 I407 M421N403-V405 PolarHBondContact O-N 3.1Å; N403-V405 VanDerWaalsContact O-N 3.15Å; V405-I407 HydrophobicContact CG1-CG1 4.14Å; V405-I407 PolarHBondContact O-N 2.98Å; V405-M421 HydrophobicContact CG1-CB 4.45Å; V405-M421 HydrophobicContact CG1-CG 3.73Å; V405-M421 HydrophobicContact CG1-SD 3.78Å
406F27.8Very low26Very low83 Ų83127.1 Ų127.136%0.36464%0.636SS.*EExtended strand (participates in β ladder)trans-76.4119.8175.8-66.9-84.9000110.2E404 Y408 S420 M421 I422E404-F406 HydrophobicContact CB-CE2 3.82Å; E404-F406 HydrophobicContact CB-CZ 4.18Å; E404-F406 WeakPolarHBondContact OE2-CZ 3.31Å; F406-Y408 HydrophobicContact CB-CD2 4.46Å; F406-Y408 HydrophobicContact CB-CE2 3.68Å; F406-S420 VanDerWaalsContact O-O 3.05Å; F406-M421 WeakPolarHBondContact O-CA 2.97Å; F406-I422 PolarHBondContact N-O 2.85Å; F406-I422 PolarHBondContact O-N 3.15Å
407I28.6Very low26Very low86 Ų86125 Ų12544%0.44162%0.624SS.*EExtended strand (participates in β ladder)trans-112.2106.6176.4-56.7177.2000108.7V405 Y419 F466V405-I407 HydrophobicContact CG1-CG1 4.14Å; V405-I407 PolarHBondContact O-N 2.98Å; I407-Y419 HydrophobicContact CG2-CD1 3.72Å; I407-Y419 HydrophobicContact CG2-CE1 4.34Å; I407-F466 HydrophobicContact CD1-CE1 3.84Å; I407-F466 HydrophobicContact CD1-CZ 3.67Å; I407-F466 HydrophobicContact CG1-CZ 4.48Å
408Y26Very low26.1Very low129 Ų129118.3 Ų118.351%0.50660%0.599SS.*EExtended strand (participates in β ladder)trans-91130.7175.9-60.8-86.4000111.1F406 S420 I422F406-Y408 HydrophobicContact CB-CD2 4.46Å; F406-Y408 HydrophobicContact CB-CE2 3.68Å; Y408-S420 PolarHBondContact N-O 2.64Å; Y408-I422 HydrophobicContact CE2-CD1 4.06Å
409K26.6Very low26.4Very low148 Ų148116.6 Ų116.664%0.64358%0.584SS**EExtended strand (participates in β ladder)trans-103.3103.8172.1178.6-170.8176.6179.20109.4I417K409-I417 HydrophobicContact CG-CG2 4.22Å
410Q26.9Very low26.6Very low101 Ų101109.2 Ų109.247%0.47255%0.554SS.*EExtended strand (participates in β ladder)trans-92.4114170.2-166.2172.96.300109.7
411S24.8Very low26.8Very low90 Ų90100.5 Ų100.563%0.62952%0.524SS*.EExtended strand (participates in β ladder)trans-93112.4172-172.50000109.1
412T30Very low27Very low50 Ų5096.7 Ų96.731%0.30750%0.503SS..  trans-85.2155.5174.261.90000111.3R414 G415 F416T412-R414 PolarHBondContact O-N 2.91Å; T412-G415 PolarHBondContact O-N 3.44Å; T412-G415 VanDerWaalsContact O-N 3.14Å; T412-F416 PolarHBondContact N-O 2.83Å; T412-F416 PolarHBondContact OG1-N 2.84Å; T412-F416 PolarHBondContact OG1-O 2.89Å
413N27Very low27.2Very low177 Ų17795.9 Ų95.995%0.94749%0.487SS*.THydrogen-bonded Turntrans-67.822.1171.3-72.7-4.9000113.7
414R26.6Very low27.3Very low174 Ų17493.4 Ų93.466%0.65748%0.479SS*.THydrogen-bonded Turntrans-133.67.3176.8-65.9-175.9179164.12.1113T412 F416T412-R414 PolarHBondContact O-N 2.91Å; R414-F416 HydrophobicContact CB-CD2 3.79Å; R414-F416 HydrophobicContact CB-CE2 3.64Å; R414-F416 PolarHBondContact O-N 2.94Å
415G23.1Very low27.4Very low64 Ų6494.1 Ų94.166%0.6648%0.48SS*.SBendtrans85.8-2.3173.500000116T412T412-G415 PolarHBondContact O-N 3.44Å; T412-G415 VanDerWaalsContact O-N 3.14Å
416F26.7Very low27.2Very low140 Ų14098.6 Ų98.661%0.61450%0.5SS*.  trans-72.2137.7173.7-53.6-74.5000111.2T412 R414T412-F416 PolarHBondContact N-O 2.83Å; T412-F416 PolarHBondContact OG1-N 2.84Å; T412-F416 PolarHBondContact OG1-O 2.89Å; R414-F416 HydrophobicContact CB-CD2 3.79Å; R414-F416 HydrophobicContact CB-CE2 3.64Å; R414-F416 PolarHBondContact O-N 2.94Å
417I27Very low27.2Very low76 Ų76101.2 Ų101.239%0.3952%0.518SS..EExtended strand (participates in β ladder)trans-114.8116.7170.8-58.7174.2000107.6K409 Y419K409-I417 HydrophobicContact CG-CG2 4.22Å; I417-Y419 HydrophobicContact CG2-CD2 4.25Å; I417-Y419 HydrophobicContact CG2-CE2 3.68Å
418S27Very low27.2Very low56 Ų56104.8 Ų104.839%0.39254%0.538SS..EExtended strand (participates in β ladder)trans-99145.2166.658.80000110.6
419Y30.8Very low27.3Very low92 Ų92106.9 Ų106.936%0.36155%0.553SS.*EExtended strand (participates in β ladder)trans-113.1143.6169.2-65.6-85.1000109.2I407 I417I407-Y419 HydrophobicContact CG2-CD1 3.72Å; I407-Y419 HydrophobicContact CG2-CE1 4.34Å; I417-Y419 HydrophobicContact CG2-CD2 4.25Å; I417-Y419 HydrophobicContact CG2-CE2 3.68Å
420S28.3Very low27.3Very low46 Ų46106.6 Ų106.632%0.32256%0.558SS.*EExtended strand (participates in β ladder)trans-137.9137.5171.152.10000108.5F406 Y408F406-S420 VanDerWaalsContact O-O 3.05Å; Y408-S420 PolarHBondContact N-O 2.64Å
421M27.5Very low27.3Very low41 Ų41107.1 Ų107.120%0.20257%0.568CS.*EExtended strand (participates in β ladder)trans-110.1133.9176.2-88.8-167.9-95.300109.7V405 F406 F466 F469 L486V405-M421 HydrophobicContact CG1-CB 4.45Å; V405-M421 HydrophobicContact CG1-CG 3.73Å; V405-M421 HydrophobicContact CG1-SD 3.78Å; F406-M421 WeakPolarHBondContact O-CA 2.97Å; M421-F466 HydrophobicContact CE-CE1 3.79Å; M421-F466 HydrophobicContact CE-CZ 3.88Å; M421-F466 HydrophobicContact CG-CE1 4.36Å; M421-F466 HydrophobicContact SD-CD1 4.39Å; M421-F466 HydrophobicContact SD-CE1 3.51Å; M421-F466 VanDerWaalsContact SD-CE1 3.51Å; M421-F466 HydrophobicContact SD-CZ 4.05Å; M421-F469 HydrophobicContact CE-CD1 4.46Å; M421-F469 HydrophobicContact CE-CE1 4.44Å; M421-L486 HydrophobicContact CE-CD2 4.16Å
422I28.2Very low27.2Very low90 Ų90109.6 Ų109.646%0.46258%0.575SS.*EExtended strand (participates in β ladder)trans-118.1122.8167.1-57179.6000107.4F406 Y408F406-I422 PolarHBondContact N-O 2.85Å; F406-I422 PolarHBondContact O-N 3.15Å; Y408-I422 HydrophobicContact CE2-CD1 4.06Å
423K27.8Very low27Very low79 Ų79115 Ų11534%0.34360%0.601SS.*EExtended strand (participates in β ladder)trans-101.2107.1171.1-172.1-178.9-172.2-176.30107.2F425 L475K423-F425 HydrophobicContact CD-CE2 3.99Å; K423-F425 HydrophobicContact CD-CZ 4.4Å; K423-F425 VanDerWaalsContact CE-CZ 3.47Å; K423-F425 HydrophobicContact CG-CE2 4.27Å; K423-L475 HydrophobicContact CD-CD2 3.93Å; K423-L475 PolarHBondContact NZ-O 2.74Å
424S28.3Very low26.9Very low59 Ų59112.4 Ų112.441%0.41359%0.593SS.*  trans-95.7136.7175.396.80000110.3
425F27Very low26.8Very low132 Ų132112.2 Ų112.258%0.57960%0.603SS**  trans-117.1129168.2-79.3-70.2000108.5K423K423-F425 HydrophobicContact CD-CE2 3.99Å; K423-F425 HydrophobicContact CD-CZ 4.4Å; K423-F425 VanDerWaalsContact CE-CZ 3.47Å; K423-F425 HydrophobicContact CG-CE2 4.27Å
426I25.9Very low26.8Very low157 Ų157116.3 Ų116.381%0.80560%0.604SS**  trans-95111.3173-60.6175.1000107.2
427N27.4Very low26.7Very low138 Ų138117.4 Ų117.474%0.73862%0.615SS**  trans-72.1130.3172.7-76.5-0.8000110
428N28.2Very low26.5Very low162 Ų162121.5 Ų121.587%0.86663%0.632SS**  trans-145.8124.7153.3-133.1-3.2000108.2
429E27.5Very low26.3Very low173 Ų173128 Ų12881%0.80866%0.657SS**  trans-82.3132.8-176.7-60.2176.2149.400109.9
430N27Very low25.8Very low142 Ų142128.9 Ų128.976%0.75967%0.668SS**  -179.3146.6120.1-99.5-64.7000114.1
431T26.6Very low25.6Very low111 Ų111133.1 Ų133.168%0.68169%0.691SS**  trans47.2110.7153.657.10000120.4
432N23.9Very low25.3Very low143 Ų143138.4 Ų138.477%0.76571%0.713SS**  31.7124.1127.1-49.2-0.8000117.6
433D25.9Very low24.9Very low162 Ų162139.1 Ų139.187%0.86673%0.726SS**  -151.516569-94.3-31.4000115
434T23.5Very low24.6Very low124 Ų124141.5 Ų141.576%0.76175%0.747SS**  trans-83.3145.2178.649.80000113.9
435I25Very low24.2Very low169 Ų169143.9 Ų143.987%0.86776%0.764SS**  trans-154152.1149.2-103.8144.8000110.6
436H22.3Very low23.9Very low151 Ų151141.5 Ų141.570%0.69977%0.768SS**  trans-92.2164.2-172.5-77-127000114.2
437I25.5Very low23.7Very low163 Ų163141.1 Ų141.184%0.83677%0.766SS**  trans179.3105.9150.8-89.3145.2000102.8
438E22.1Very low23.5Very low162 Ų162141.6 Ų141.676%0.75777%0.769SS**  58.3128.958.9-61.6-169.4149.800112.5
439E23.5Very low23.3Very low192 Ų192137.7 Ų137.790%0.89777%0.767SS**  cis-131.5179.921.2-62.7178.9115.200114.2
440D21.5Very low23.2Very low111 Ų111134.7 Ų134.759%0.59476%0.76SS**  trans-12.7145.1168.5-95.3-45.3000120K442D440-K442 VanDerWaalsContact CG-NZ 3.25Å; D440-K442 WeakPolarHBondContact OD1-CD 3.22Å; D440-K442 WeakPolarHBondContact OD1-CE 3.42Å; D440-K442 IonicContact OD1-NZ 2.81Å; D440-K442 PolarHBondContact OD1-NZ 3.48Å; D440-K442 IonicContact OD2-NZ 2.58Å; D440-K442 PolarHBondContact OD2-NZ 3.28Å
441V23Very low23.1Very low134 Ų134137.1 Ų137.181%0.81276%0.764SS**  -143.7144.152.7167.40000114.1
442K20.6Very low23.2Very low153 Ų153140.2 Ų140.267%0.66577%0.765SS**  trans-57.4141.7172.8-52.298.4178.7156.50112D440D440-K442 VanDerWaalsContact CG-NZ 3.25Å; D440-K442 WeakPolarHBondContact OD1-CD 3.22Å; D440-K442 WeakPolarHBondContact OD1-CE 3.42Å; D440-K442 IonicContact OD1-NZ 2.81Å; D440-K442 PolarHBondContact OD1-NZ 3.48Å; D440-K442 IonicContact OD2-NZ 2.58Å; D440-K442 PolarHBondContact OD2-NZ 3.28Å
443S21Very low23.4Very low104 Ų104139.5 Ų139.573%0.72777%0.77SS**  177.7140.765.452.50000113.9
444T20.2Very low23.6Very low130 Ų130136.1 Ų136.180%0.79875%0.75SS**  trans-1.4134.7144.856.90000117.6
445S20.7Very low24Very low109 Ų109135.3 Ų135.376%0.76274%0.741SS**  177.8155.751.149.30000113.4
446A20.6Very low24.3Very low81 Ų81129.7 Ų129.767%0.66971%0.713SS**  trans33.6120.6143.400000123
447I22.3Very low24.6Very low149 Ų149126.7 Ų126.776%0.76471%0.709SS**  trans81.9138.7136.3-62.9168.3000118.9
448D23.6Very low24.9Very low148 Ų148126.7 Ų126.779%0.79171%0.705SS**SBendtrans55.4121.7164.7-67-14000122.3V450D448-V450 PolarHBondContact O-N 2.79Å
449G24Very low25.2Very low81 Ų81121.3 Ų121.384%0.83568%0.681SS**  88.16.3129.600000119.4K451G449-K451 PolarHBondContact O-N 3.43Å
450V24.3Very low25.5Very low109 Ų109119.6 Ų119.666%0.66167%0.673SS**PPolyproline II helixtrans-68.7122.8-178.2-177.70000112.1D448 Y452D448-V450 PolarHBondContact O-N 2.79Å; V450-Y452 HydrophobicContact CG1-CE1 4.43Å; V450-Y452 HydrophobicContact CG1-CE2 4.25Å
451K25.6Very low25.8Very low193 Ų193122.1 Ų122.184%0.83968%0.679SS**PPolyproline II helixtrans-87.6135.1162.9-75.3-177.1175.5-178.30109.8G449G449-K451 PolarHBondContact O-N 3.43Å
452Y28.7Very low26.2Very low177 Ų177122.3 Ų122.369%0.69468%0.675SS**PPolyproline II helixtrans-96.7140164.8-61.6-86.5000109.8V450V450-Y452 HydrophobicContact CG1-CE1 4.43Å; V450-Y452 HydrophobicContact CG1-CE2 4.25Å
453C27.2Very low26.5Very low128 Ų128120 Ų12087%0.86567%0.673SS**  trans-117.8135.3165.5-72.80000107.9
454I31.3Very low26.9Very low91 Ų91119.8 Ų119.847%0.46766%0.663SS.*  trans-111.5129.6174.2-59.7174.7000106.9L456 I459I454-L456 HydrophobicContact CG2-CD2 3.92Å; I454-L456 PolarHBondContact O-N 3.35Å; I454-I459 HydrophobicContact CG2-CD1 4.22Å
455D30.9Very low27.5Very low106 Ų106116 Ų11657%0.56764%0.638SS**  trans-83.5100.5174.5-172.6-9.8000109.8S457D455-S457 VanDerWaalsContact CG-OG 3.23Å; D455-S457 PolarHBondContact O-N 3.32Å; D455-S457 WeakPolarHBondContact OD1-CB 3.47Å; D455-S457 PolarHBondContact OD1-N 3.47Å; D455-S457 PolarHBondContact OD1-OG 3.28Å; D455-S457 PolarHBondContact OD2-OG 3.09Å
456L31.6Very low28.2Very low52 Ų52114.3 Ų114.327%0.27262%0.617SS.*G310 helixtrans-76.2-2.8-177.2-60.5173.6000113.4I454 Q458 I459 L465 L521I454-L456 HydrophobicContact CG2-CD2 3.92Å; I454-L456 PolarHBondContact O-N 3.35Å; L456-Q458 PolarHBondContact O-N 2.86Å; L456-I459 HydrophobicContact CD2-CD1 3.83Å; L456-L465 HydrophobicContact CD2-CD1 4.11Å; L456-L521 HydrophobicContact CD1-CB 3.6Å; L456-L521 HydrophobicContact CD1-CD2 3.9Å; L456-L521 HydrophobicContact CD1-CG 4.37Å
457S29.2Very low28.8Very low88 Ų88115.8 Ų115.862%0.61561%0.61SS**G310 helixtrans-67.9-12.1-179.966.80000114.5D455D455-S457 VanDerWaalsContact CG-OG 3.23Å; D455-S457 PolarHBondContact O-N 3.32Å; D455-S457 WeakPolarHBondContact OD1-CB 3.47Å; D455-S457 PolarHBondContact OD1-N 3.47Å; D455-S457 PolarHBondContact OD1-OG 3.28Å; D455-S457 PolarHBondContact OD2-OG 3.09Å
458Q30.2Very low29.4Very low163 Ų163114.8 Ų114.876%0.76260%0.602SS**G310 helixtrans-110.7-4.1-176.5-55.2-169.128.300114.4L456 E460L456-Q458 PolarHBondContact O-N 2.86Å; Q458-E460 PolarHBondContact O-N 2.88Å
459I30.3Very low30.3Very low48 Ų48109.9 Ų109.925%0.24657%0.574CS.*  trans-93.380.8-170.7-47.1-173.2000111.7I454 L456 K461 L465I454-I459 HydrophobicContact CG2-CD1 4.22Å; L456-I459 HydrophobicContact CD2-CD1 3.83Å; I459-K461 PolarHBondContact O-N 2.99Å; I459-L465 HydrophobicContact CD1-CD1 4.09Å; I459-L465 HydrophobicContact CD1-CG 4.04Å; I459-L465 HydrophobicContact CG2-CB 4.44Å; I459-L465 HydrophobicContact CG2-CD1 4.38Å
460E28.2Very low31.2Very low157 Ų157109.2 Ų109.273%0.73455%0.554SS**  trans-69.2117161.3-73.9-162.4164.500110.6Q458Q458-E460 PolarHBondContact O-N 2.88Å
461K29.5Very low31.9Very low163 Ų163110.2 Ų110.271%0.70956%0.555SS**SBendtrans84.1127.3175.1-52.7157.4-173.6161.30115.7I459 V463I459-K461 PolarHBondContact O-N 2.99Å; K461-V463 PolarHBondContact O-N 3.24Å
462L29.9Very low33Very low138 Ų138103 Ų10372%0.72353%0.528SS*.THydrogen-bonded Turntrans-55.5-4.6179-84.2150.1000117.3
463V28.3Very low33.6Very low105 Ų10598.8 Ų98.864%0.63652%0.522SS*.THydrogen-bonded Turntrans-86.2-42-174.1-176.80000111.8K461 L465 F466K461-V463 PolarHBondContact O-N 3.24Å; V463-L465 VanDerWaalsContact C-N 3.32Å; V463-L465 PolarHBondContact O-N 2.93Å; V463-F466 PolarHBondContact O-N 2.93Å
464L27.6Very low34.3Very low99 Ų9995.1 Ų95.152%0.51850%0.497SS..Hα-helixtrans-67.3-32.7-177.6-73162.7000112.8F466 E467 E468L464-F466 PolarHBondContact O-N 2.82Å; L464-F466 VanDerWaalsContact O-N 3.14Å; L464-E467 PolarHBondContact O-N 3.37Å; L464-E467 VanDerWaalsContact O-N 3.08Å; L464-E468 PolarHBondContact O-N 3.01Å
465L34.4Very low34.8Very low50 Ų5091.9 Ų91.926%0.26248%0.481SS..Hα-helixtrans-61.7-21.7178.9-142.5162.7000112.3L456 I459 V463 F469L456-L465 HydrophobicContact CD2-CD1 4.11Å; I459-L465 HydrophobicContact CD1-CD1 4.09Å; I459-L465 HydrophobicContact CD1-CG 4.04Å; I459-L465 HydrophobicContact CG2-CB 4.44Å; I459-L465 HydrophobicContact CG2-CD1 4.38Å; V463-L465 VanDerWaalsContact C-N 3.32Å; V463-L465 PolarHBondContact O-N 2.93Å; L465-F469 WeakPolarHBondContact O-CB 3.33Å
466F34.8Very low35.2Very low74 Ų7493 Ų9333%0.32549%0.487SS..Hα-helixtrans-79.1-43.5172.3-100.1-105.8000112.7I407 M421 V463 L464 F469 T470I407-F466 HydrophobicContact CD1-CE1 3.84Å; I407-F466 HydrophobicContact CD1-CZ 3.67Å; I407-F466 HydrophobicContact CG1-CZ 4.48Å; M421-F466 HydrophobicContact CE-CE1 3.79Å; M421-F466 HydrophobicContact CE-CZ 3.88Å; M421-F466 HydrophobicContact CG-CE1 4.36Å; M421-F466 HydrophobicContact SD-CD1 4.39Å; M421-F466 HydrophobicContact SD-CE1 3.51Å; M421-F466 VanDerWaalsContact SD-CE1 3.51Å; M421-F466 HydrophobicContact SD-CZ 4.05Å; V463-F466 PolarHBondContact O-N 2.93Å; L464-F466 PolarHBondContact O-N 2.82Å; L464-F466 VanDerWaalsContact O-N 3.14Å; F466-F469 PolarHBondContact O-N 2.67Å; F466-T470 PolarHBondContact O-N 3.06Å; F466-T470 PolarHBondContact O-OG1 2.92Å; F466-T470 VanDerWaalsContact O-OG1 3.09Å
467E32.6Very low35.6Very low113 Ų11397.7 Ų97.753%0.52851%0.507SS..Hα-helixtrans-65-44.7-173.8-65.3-173.6139.800111.7L464 F469 T470 N471L464-E467 PolarHBondContact O-N 3.37Å; L464-E467 VanDerWaalsContact O-N 3.08Å; E467-F469 VanDerWaalsContact C-N 3.34Å; E467-F469 PolarHBondContact O-N 3.03Å; E467-T470 WeakPolarHBondContact CA-OG1 3.23Å; E467-T470 PolarHBondContact O-N 3.03Å; E467-T470 PolarHBondContact O-OG1 2.87Å; E467-N471 PolarHBondContact O-N 3.01Å; E467-N471 VanDerWaalsContact O-N 3.13Å; E467-N471 PolarHBondContact O-ND2 2.87Å
468E36Very low36Very low128 Ų12895.4 Ų95.460%0.59849%0.488SS*.Hα-helixtrans-60-43.2173.3-67-168.413700111.9L464 N471 T472L464-E468 PolarHBondContact O-N 3.01Å; E468-N471 PolarHBondContact O-N 2.84Å; E468-T472 PolarHBondContact O-N 3.02Å
469F42.4Very low36.3Very low44 Ų4494.7 Ų94.719%0.19348%0.484CS..Hα-helixtrans-65.4-41.8-179.7-164.7-99.3000111.8M421 L465 F466 E467 N471 T472 L475 F484 L525M421-F469 HydrophobicContact CE-CD1 4.46Å; M421-F469 HydrophobicContact CE-CE1 4.44Å; L465-F469 WeakPolarHBondContact O-CB 3.33Å; F466-F469 PolarHBondContact O-N 2.67Å; E467-F469 VanDerWaalsContact C-N 3.34Å; E467-F469 PolarHBondContact O-N 3.03Å; F469-N471 VanDerWaalsContact C-N 3.26Å; F469-N471 PolarHBondContact O-N 2.83Å; F469-T472 PolarHBondContact O-N 3.42Å; F469-T472 PolarHBondContact O-OG1 3.44Å; F469-L475 HydrophobicContact CD1-CD1 3.58Å; F469-L475 HydrophobicContact CE1-CD1 3.62Å; F469-F484 HydrophobicContact CZ-CE1 4.44Å; F469-L525 HydrophobicContact CE2-CD2 4.43Å; F469-L525 HydrophobicContact CZ-CD2 4.28Å
470T41.6Very low36.2Very low68 Ų6897.3 Ų97.342%0.41751%0.514SS..Hα-helixtrans-65.4-25.9175.449.20000114.1F466 E467F466-T470 PolarHBondContact O-N 3.06Å; F466-T470 PolarHBondContact O-OG1 2.92Å; F466-T470 VanDerWaalsContact O-OG1 3.09Å; E467-T470 WeakPolarHBondContact CA-OG1 3.23Å; E467-T470 PolarHBondContact O-N 3.03Å; E467-T470 PolarHBondContact O-OG1 2.87Å
471N39.9Very low36.2Very low130 Ų13093.3 Ų93.370%0.69551%0.514SS*.THydrogen-bonded Turntrans-86.9-1.2176.6-71.7-39.1000113.6E467 E468 F469E467-N471 PolarHBondContact O-N 3.01Å; E467-N471 VanDerWaalsContact O-N 3.13Å; E467-N471 PolarHBondContact O-ND2 2.87Å; E468-N471 PolarHBondContact O-N 2.84Å; F469-N471 VanDerWaalsContact C-N 3.26Å; F469-N471 PolarHBondContact O-N 2.83Å
472T48.9Very low36.4Very low42 Ų4287.6 Ų87.626%0.25849%0.49SS..SBendtrans-69.6136.9175.562.10000111.5E468 F469 C474 L475E468-T472 PolarHBondContact O-N 3.02Å; F469-T472 PolarHBondContact O-N 3.42Å; F469-T472 PolarHBondContact O-OG1 3.44Å; T472-C474 PolarHBondContact O-N 3.41Å; T472-L475 PolarHBondContact O-N 2.77Å
473P41Very low36.5Very low87 Ų8788.4 Ų88.457%0.56549%0.49SS*.G310 helixtrans-60.9-21.3179.423-33000113.1L475 N476 Q477P473-L475 VanDerWaalsContact C-N 3.25Å; P473-L475 PolarHBondContact O-N 2.91Å; P473-N476 PolarHBondContact O-N 2.91Å; P473-Q477 PolarHBondContact O-N 2.95Å
474C42.3Very low36.9Very low52 Ų5285.7 Ų85.735%0.35147%0.47SS..G310 helixtrans-51.7-41.4170.6-47.80000112.8T472 N476 Q477T472-C474 PolarHBondContact O-N 3.41Å; C474-N476 VanDerWaalsContact C-N 3.28Å; C474-N476 PolarHBondContact O-N 3.16Å; C474-Q477 PolarHBondContact O-N 2.61Å
475L41.3Very low37.2Very low23 Ų2385.2 Ų85.212%0.1247%0.467CS..G310 helixtrans-82.9-7.1-173.1-125.2150.1000113.4K423 F469 T472 P473 L478K423-L475 HydrophobicContact CD-CD2 3.93Å; K423-L475 PolarHBondContact NZ-O 2.74Å; F469-L475 HydrophobicContact CD1-CD1 3.58Å; F469-L475 HydrophobicContact CE1-CD1 3.62Å; T472-L475 PolarHBondContact O-N 2.77Å; P473-L475 VanDerWaalsContact C-N 3.25Å; P473-L475 PolarHBondContact O-N 2.91Å; L475-L478 HydrophobicContact CD2-CD1 3.89Å; L475-L478 HydrophobicContact CG-CD1 4.15Å
476N39.3Very low37.1Very low129 Ų12984.3 Ų84.369%0.6946%0.462SS*.G310 helixtrans-100.2-2.5171.8-66.9-22.8000112.9P473 C474P473-N476 PolarHBondContact O-N 2.91Å; C474-N476 VanDerWaalsContact C-N 3.28Å; C474-N476 PolarHBondContact O-N 3.16Å
477Q39.2Very low37Very low150 Ų15083.9 Ų83.970%0.70147%0.465SS*.SBendtrans-97.6-5175.2-70.8177.1-3.100113.5P473 C474 Q479P473-Q477 PolarHBondContact O-N 2.95Å; C474-Q477 PolarHBondContact O-N 2.61Å; Q477-Q479 PolarHBondContact O-N 2.81Å
478L38.9Very low36.9Very low41 Ų4180.8 Ų80.822%0.21545%0.454CS..PPolyproline II helixtrans-64.1124.1-178.5-81163.1000112.5L475 E482 F484L475-L478 HydrophobicContact CD2-CD1 3.89Å; L475-L478 HydrophobicContact CG-CD1 4.15Å; L478-E482 WeakPolarHBondContact CA-OE2 3.39Å; L478-E482 HydrophobicContact CD2-CB 3.62Å; L478-F484 HydrophobicContact CD1-CD2 3.84Å; L478-F484 HydrophobicContact CD1-CE2 4.1Å; L478-F484 HydrophobicContact CD2-CD2 3.75Å; L478-F484 HydrophobicContact CD2-CE2 3.86Å; L478-F484 HydrophobicContact CG-CD2 4.23Å; L478-F484 HydrophobicContact CG-CE2 4.17Å
479Q34.9Very low36.7Very low147 Ų14778.6 Ų78.669%0.68744%0.444SS*.PPolyproline II helixtrans-85158173.8-56.9-164.2-11.300111.6Q477 G481 E482Q477-Q479 PolarHBondContact O-N 2.81Å; Q479-G481 PolarHBondContact O-N 3.36Å; Q479-G481 VanDerWaalsContact O-N 3.11Å; Q479-E482 HydrophobicContact CB-CG 4.23Å; Q479-E482 PolarHBondContact N-OE2 3.34Å; Q479-E482 PolarHBondContact O-N 2.74Å; Q479-E482 VanDerWaalsContact O-N 3.09Å
480A29.8Very low36.1Very low104 Ų10482.4 Ų82.486%0.8647%0.467SS*.THydrogen-bonded Turntrans-61116179.800000111
481G28.4Very low35.5Very low73 Ų7383.5 Ų83.575%0.75347%0.469SS*.THydrogen-bonded Turntrans107.5-15.3-177.800000115Q479Q479-G481 PolarHBondContact O-N 3.36Å; Q479-G481 VanDerWaalsContact O-N 3.11Å
482E33.5Very low34.9Very low43 Ų4381.1 Ų81.120%0.20146%0.459CS..  trans-71.4142176.2-65.9-172.3130.600111.9L478 Q479 Y527L478-E482 WeakPolarHBondContact CA-OE2 3.39Å; L478-E482 HydrophobicContact CD2-CB 3.62Å; Q479-E482 HydrophobicContact CB-CG 4.23Å; Q479-E482 PolarHBondContact N-OE2 3.34Å; Q479-E482 PolarHBondContact O-N 2.74Å; Q479-E482 VanDerWaalsContact O-N 3.09Å; E482-Y527 VanDerWaalsContact OE1-CE2 3.26Å; E482-Y527 WeakPolarHBondContact OE1-CE2 3.21Å; E482-Y527 VanDerWaalsContact OE1-CZ 3.29Å; E482-Y527 PolarHBondContact OE1-OH 2.79Å
483Q31.6Very low33.8Very low155 Ų15584.6 Ų84.672%0.72448%0.482SS*.  trans-119.9139.5-177.4-62.7-174.83.400111.9
484F35.5Very low33.3Very low48 Ų4890.6 Ų90.621%0.21149%0.494CS..  trans-105.5123170.7-107.1-88.4000110.9F469 L478 L525F469-F484 HydrophobicContact CZ-CE1 4.44Å; L478-F484 HydrophobicContact CD1-CD2 3.84Å; L478-F484 HydrophobicContact CD1-CE2 4.1Å; L478-F484 HydrophobicContact CD2-CD2 3.75Å; L478-F484 HydrophobicContact CD2-CE2 3.86Å; L478-F484 HydrophobicContact CG-CD2 4.23Å; L478-F484 HydrophobicContact CG-CE2 4.17Å; F484-L525 HydrophobicContact CE1-CD2 4.32Å
485I34.1Very low32.6Very low89 Ų8995.7 Ų95.746%0.45652%0.518SS..  trans-107.7111173.7-55.8177.6000108.6V487I485-V487 HydrophobicContact CG2-CG2 3.88Å; I485-V487 PolarHBondContact O-N 3.3Å
486L32.7Very low32Very low31 Ų31103.1 Ų103.116%0.16255%0.552CS.*  trans-92.286.9176.6-173.376.4000110.1M421 V488 I523 L525M421-L486 HydrophobicContact CE-CD2 4.16Å; L486-V488 HydrophobicContact CD2-CG2 4.22Å; L486-V488 HydrophobicContact CG-CG2 4.08Å; L486-I523 HydrophobicContact CD1-CG2 4.09Å; L486-L525 HydrophobicContact CD1-CD2 4.28Å
487V32.3Very low31.5Very low64 Ų64105.8 Ų105.839%0.38856%0.56SS.*  trans-77.4124.7171.9-170.40000109.4I485 E489I485-V487 HydrophobicContact CG2-CG2 3.88Å; I485-V487 PolarHBondContact O-N 3.3Å; V487-E489 HydrophobicContact CG1-CG 4.1Å
488V32.1Very low31Very low49 Ų49107.5 Ų107.530%0.29757%0.568SS.*  trans-119.4119176.1-177.10000107.6L486 L521L486-V488 HydrophobicContact CD2-CG2 4.22Å; L486-V488 HydrophobicContact CG-CG2 4.08Å; V488-L521 HydrophobicContact CG1-CD1 3.85Å; V488-L521 HydrophobicContact CG1-CD2 4.15Å; V488-L521 HydrophobicContact CG1-CG 4.43Å
489E30.1Very low30.3Very low82 Ų82112.6 Ų112.638%0.38360%0.595SS.*  trans-112.1120.2-179.9-65.3-177156.900109.9Y158 V487 L521Y158-E489 PolarHBondContact OH-OE1 3.42Å; V487-E489 HydrophobicContact CG1-CG 4.1Å; E489-L521 WeakPolarHBondContact O-CD1 3.2Å
490D30Very low30Very low124 Ų124114.2 Ų114.266%0.66360%0.603SS**  trans-78.6118.4169.6-177.4-19.6000109.1T492D490-T492 WeakPolarHBondContact OD1-CB 3.43Å; D490-T492 PolarHBondContact OD1-N 3.17Å; D490-T492 PolarHBondContact OD1-OG1 3.35Å
491I28.9Very low29.7Very low90 Ų90117.9 Ų117.946%0.46260%0.602SS.*  trans-105.562.3179.6-44.3-179.5000109.3S519 F522I491-S519 VanDerWaalsContact O-CB 3.29Å; I491-S519 WeakPolarHBondContact O-CB 3.06Å; I491-S519 PolarHBondContact O-OG 3.04Å; I491-F522 HydrophobicContact CD1-CD2 4.23Å
492T27.6Very low29.6Very low80 Ų80123.6 Ų123.649%0.49161%0.607SS.*  trans-92.9115.2168.329.30000110.7D490 R494D490-T492 WeakPolarHBondContact OD1-CB 3.43Å; D490-T492 PolarHBondContact OD1-N 3.17Å; D490-T492 PolarHBondContact OD1-OG1 3.35Å; T492-R494 PolarHBondContact O-N 3Å
493P25.8Very low29.2Very low115 Ų115130 Ų13075%0.74764%0.636SS**  trans-72.5115.9178.228.9-33000110.3
494R30.8Very low28.9Very low213 Ų213131.1 Ų131.180%0.80464%0.644SS**  trans-90.8119169.6-68.8-171.8179.2-165.1-1.4110.3T492T492-R494 PolarHBondContact O-N 3Å
495N27.9Very low28.4Very low160 Ų160136 Ų13686%0.85667%0.672SS**  trans-75.4122.4161.1-65.6-8.6000107.6
496E29Very low28Very low179 Ų179138.3 Ų138.384%0.83669%0.69SS**  trans-108.178.2170-71-173.6165.100109
497E28.2Very low27.7Very low184 Ų184143.5 Ų143.586%0.8672%0.717SS**  trans-126.9120.6164.5-77.4-172158.800110.1
498E28.7Very low27.4Very low187 Ų187144.3 Ų144.387%0.87472%0.724SS**  trans67.2144.9158.2-52.2-161143.200121.4
499N25.2Very low27.1Very low148 Ų148150.1 Ų150.179%0.79175%0.753SS**  trans-64146.6-175.2-34.6-83.3000113.1
500E27.6Very low27Very low180 Ų180153 Ų15384%0.84177%0.766SS**  -166.5156.3125.2-109.8168.6-159.500111.6
501E24.9Very low26.8Very low181 Ų181153.2 Ų153.285%0.84677%0.766SS**  trans-81.8127.8178.6-63.7177.2119.100110.6
502F26Very low26.6Very low193 Ų193155.8 Ų155.885%0.84678%0.78SS**  trans-132.1123.8163.5-96.7-85.8000111.9
503H25.3Very low26.4Very low178 Ų178163.3 Ų163.382%0.82480%0.799SS**  trans-69.3147.5176.6-84.3-103.4000111.7D505H503-D505 PolarHBondContact O-N 3.04Å
504M24.7Very low26.3Very low178 Ų178164 Ų16488%0.87780%0.802SS**  trans-68.1119.8155.4-71.5-173.3177.400109
505D24.6Very low26Very low150 Ų150160.2 Ų160.280%0.80280%0.804SS**  -171.2155.7126.8-96.1-28.9000110.6H503H503-D505 PolarHBondContact O-N 3.04Å
506T26.7Very low25.8Very low138 Ų138160.5 Ų160.585%0.84780%0.801SS**  trans61.686.2174.5600000118.5
507I26.4Very low25.6Very low141 Ų141163.3 Ų163.372%0.72380%0.803SS**  trans-131.8133.9148.6-62.2-176.4000108.5I511I507-I511 HydrophobicContact CG2-CD1 3.5Å; I507-I511 HydrophobicContact CG2-CG1 4.24Å
508P24.2Very low25.4Very low81 Ų81162.3 Ų162.353%0.52680%0.803SS.*  trans-98.3163.7-169.9-0.523.3000114.9H510P508-H510 PolarHBondContact O-N 2.79Å
509D26.3Very low25.2Very low171 Ų171155.6 Ų155.691%0.91478%0.777SS**THydrogen-bonded Turntrans-65.329.4-171.3-62.8-53.3000117.7
510H28.8Very low25.1Very low143 Ų143153 Ų15366%0.66277%0.768SS**THydrogen-bonded Turntrans-127.27.2-179.166.9-87.4000115.3P508 L512P508-H510 PolarHBondContact O-N 2.79Å; H510-L512 PolarHBondContact O-N 2.84Å
511I25.5Very low25.1Very low127 Ų127147.4 Ų147.465%0.65174%0.744SS**  trans-80.858.2170.4-46.8-168.2000110.4I507I507-I511 HydrophobicContact CG2-CD1 3.5Å; I507-I511 HydrophobicContact CG2-CG1 4.24Å
512L24.1Very low25.2Very low145 Ų145145.9 Ų145.976%0.75973%0.734SS**  trans-116.472.1173-78.9171.1000109.2H510H510-L512 PolarHBondContact O-N 2.84Å
513R23.4Very low25.3Very low237 Ų237139.8 Ų139.889%0.89471%0.71SS**  trans-18094.4164.2-96.7140.8-166.2-1252.7113.4
514T24.4Very low25.6Very low130 Ų130137.5 Ų137.580%0.79870%0.698SS**  trans-171.1119.3140.314.50000110.4
515P24.1Very low25.7Very low133 Ų133133.3 Ų133.386%0.86468%0.678SS**  trans-102.178.1-178.437.3-31.3000112
516E24.1Very low26Very low166 Ų166132.8 Ų132.878%0.77667%0.666SS**  trans-133.3143.2176-67.8-169.3-175.800112.6
517R24.5Very low26Very low238 Ų238133.8 Ų133.890%0.89866%0.656SS**  trans72.259.3177.9-51.5-177.6-178.6-171.6-0117
518L24.9Very low26.1Very low164 Ų164130.5 Ų130.586%0.85965%0.65SS**  trans-78.9123.7147.6-73.9169.3000109.4
519S23.7Very low26.2Very low45 Ų45129.4 Ų129.432%0.31564%0.644SS.*  trans-67.2149.2169.2-53.30000110.8I491 L521I491-S519 VanDerWaalsContact O-CB 3.29Å; I491-S519 WeakPolarHBondContact O-CB 3.06Å; I491-S519 PolarHBondContact O-OG 3.04Å; S519-L521 PolarHBondContact O-N 2.68Å; S519-L521 VanDerWaalsContact O-N 3.14Å
520P23.6Very low26.2Very low93 Ų93128.9 Ų128.960%0.60464%0.641SS**  trans-66.5112.5170.827.6-33.7000110.5F522P520-F522 HydrophobicContact CB-CE2 3.93Å; P520-F522 HydrophobicContact CB-CZ 4.3Å; P520-F522 HydrophobicContact CG-CE2 3.9Å; P520-F522 WeakPolarHBondContact O-CD2 3.48Å; P520-F522 PolarHBondContact O-N 2.77Å
521L27.1Very low26.2Very low63 Ų63135 Ų13533%0.3367%0.666SS.*  trans-76.6116175.4-169.482.8000109.9L456 V488 E489 S519 I523L456-L521 HydrophobicContact CD1-CB 3.6Å; L456-L521 HydrophobicContact CD1-CD2 3.9Å; L456-L521 HydrophobicContact CD1-CG 4.37Å; V488-L521 HydrophobicContact CG1-CD1 3.85Å; V488-L521 HydrophobicContact CG1-CD2 4.15Å; V488-L521 HydrophobicContact CG1-CG 4.43Å; E489-L521 WeakPolarHBondContact O-CD1 3.2Å; S519-L521 PolarHBondContact O-N 2.68Å; S519-L521 VanDerWaalsContact O-N 3.14Å; L521-I523 HydrophobicContact CD2-CD1 4.42Å; L521-I523 HydrophobicContact CD2-CG1 4.18Å
522F26.9Very low26.2Very low149 Ų149135.4 Ų135.465%0.65467%0.666SS**  trans-97.196.6178.7-73.6-81.2000111.6I491 P520 K524I491-F522 HydrophobicContact CD1-CD2 4.23Å; P520-F522 HydrophobicContact CB-CE2 3.93Å; P520-F522 HydrophobicContact CB-CZ 4.3Å; P520-F522 HydrophobicContact CG-CE2 3.9Å; P520-F522 WeakPolarHBondContact O-CD2 3.48Å; P520-F522 PolarHBondContact O-N 2.77Å; F522-K524 PolarHBondContact O-N 2.83Å
523I29Very low26.3Very low66 Ų66134.9 Ų134.934%0.33866%0.661SS.*  trans-75.2124.3172.8-57.9172.8000109.1L486 L521 L525L486-I523 HydrophobicContact CD1-CG2 4.09Å; L521-I523 HydrophobicContact CD2-CD1 4.42Å; L521-I523 HydrophobicContact CD2-CG1 4.18Å; I523-L525 HydrophobicContact CG2-CD2 4.04Å; I523-L525 HydrophobicContact CG2-CG 4.4Å
524K30.1Very low26.5Very low130 Ų130129.2 Ų129.257%0.56565%0.648SS**  trans-122.394.8-179.3-167.5177.3179.9-166.10111.1F522 Y526F522-K524 PolarHBondContact O-N 2.83Å; K524-Y526 HydrophobicContact CD-CE2 4.2Å; K524-Y526 WeakPolarHBondContact CD-OH 3.45Å; K524-Y526 VanDerWaalsContact CE-OH 3.25Å; K524-Y526 WeakPolarHBondContact CE-OH 3.07Å; K524-Y526 HydrophobicContact CG-CE2 4.1Å; K524-Y526 PolarHBondContact NZ-OH 2.83Å; K524-Y526 WeakPolarHBondContact O-CD2 3.44Å
525L28.4Very low26.6Very low89 Ų89129.2 Ų129.247%0.46664%0.64SS.*  trans-70.8135.2178-56.6176.8000110.7F469 F484 L486 I523F469-L525 HydrophobicContact CE2-CD2 4.43Å; F469-L525 HydrophobicContact CZ-CD2 4.28Å; F484-L525 HydrophobicContact CE1-CD2 4.32Å; L486-L525 HydrophobicContact CD1-CD2 4.28Å; I523-L525 HydrophobicContact CG2-CD2 4.04Å; I523-L525 HydrophobicContact CG2-CG 4.4Å
526Y30.4Very low26.8Very low140 Ų140128.9 Ų128.955%0.54963%0.626SS.*  trans-117118.8170.5-67.1-87.9000108.8K524K524-Y526 HydrophobicContact CD-CE2 4.2Å; K524-Y526 WeakPolarHBondContact CD-OH 3.45Å; K524-Y526 VanDerWaalsContact CE-OH 3.25Å; K524-Y526 WeakPolarHBondContact CE-OH 3.07Å; K524-Y526 HydrophobicContact CG-CE2 4.1Å; K524-Y526 PolarHBondContact NZ-OH 2.83Å; K524-Y526 WeakPolarHBondContact O-CD2 3.44Å
527Y26.3Very low26.9Very low159 Ų159126.5 Ų126.562%0.62462%0.616SS**  trans-91132169.8178.8-119.6000109.5E482E482-Y527 VanDerWaalsContact OE1-CE2 3.26Å; E482-Y527 WeakPolarHBondContact OE1-CE2 3.21Å; E482-Y527 VanDerWaalsContact OE1-CZ 3.29Å; E482-Y527 PolarHBondContact OE1-OH 2.79Å
528A28.4Very low27.1Very low72 Ų72118.5 Ų118.560%0.59560%0.596SS**  trans-126.787.4178.100000109.5
529S26.3Very low27.3Very low58 Ų58115 Ų11541%0.40658%0.575SS.*  trans-75.7123.4165.4176.70000109.1
530D26.5Very low27.6Very low160 Ų160120.8 Ų120.886%0.85660%0.597SS**  trans-86.1119.8164.8-87.2-33.2000109.8
531K28.1Very low28Very low271 Ų271123.4 Ų123.4100%1.17860%0.596SS**  trans-144.20165.8-83.5-167.9174.3-179.60109.6

Retrieved 531 of 531 residues in 579.4 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).