A0A3Q0KR45_SCHMA Loading...

Venom allergen-like (VAL) 23 protein

AlphaFold DB , UniProt , Accession A0A3Q0KR45, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 182 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M42.6Very low52.4Low240 Ų240150.4 Ų150.4100%1.18282%0.821SS**  094.10-76163.358.900108.3
2V43Very low52.5Low129 Ų129147.8 Ų147.878%0.78280%0.804SS**  trans-142.698.5165.6-176.50000105.2T4V2-T4 HydrophobicContact CG1-CG2 4.32Å
3L48Very low52.4Low182 Ų182149.8 Ų149.895%0.95381%0.805SS**  trans-110.4108.5161.2-112.285.9000106.7
4T49.2Very low52.3Low117 Ų117145.6 Ų145.672%0.71880%0.801SS**  trans-63136.9176.536.50000112.7V2V2-T4 HydrophobicContact CG1-CG2 4.32Å
5L54Low52.7Low137 Ų137142.5 Ų142.572%0.71779%0.788SS**  trans45.599.2137.4-111.678.6000117.9L7L5-L7 HydrophobicContact CD2-CB 4.45Å; L5-L7 HydrophobicContact CD2-CD1 3.46Å; L5-L7 VanDerWaalsContact CD2-CD1 3.46Å; L5-L7 HydrophobicContact CD2-CG 3.9Å; L5-L7 HydrophobicContact CG-CD1 4.2Å; L5-L7 HydrophobicContact CG-CG 4.11Å
6L57Low53.6Low177 Ų177142.3 Ų142.393%0.92778%0.777SS**  trans-98.177.2145.2-77.5165.2000107.9G8L6-G8 PolarHBondContact O-N 2.77Å
7L58.2Low55.4Low162 Ų162136.2 Ų136.285%0.84876%0.755SS**  trans-74.176.7153.7-83.2171.6000106.4L5L5-L7 HydrophobicContact CD2-CB 4.45Å; L5-L7 HydrophobicContact CD2-CD1 3.46Å; L5-L7 VanDerWaalsContact CD2-CD1 3.46Å; L5-L7 HydrophobicContact CD2-CG 3.9Å; L5-L7 HydrophobicContact CG-CD1 4.2Å; L5-L7 HydrophobicContact CG-CG 4.11Å
8G57.7Low57.6Low48 Ų48130.3 Ų130.350%0.49572%0.721SS.*  trans-134.2121.3-179.200000109.1L6L6-G8 PolarHBondContact O-N 2.77Å
9I57.6Low59.6Low151 Ų151127.4 Ų127.477%0.77471%0.707SS**  trans91.570.8169.4-41.8155.3000114.2
10C56.8Low61.4Low113 Ų113125.3 Ų125.376%0.76471%0.707SS**  trans-131.121.9147.5-131.20000112
11F52.8Low63.1Low198 Ų198126.8 Ų126.887%0.86871%0.708SS**  trans-95.68.7172.4-81.4-78000112.9E13F11-E13 VanDerWaalsContact C-N 3.27Å; F11-E13 PolarHBondContact O-N 3.43Å
12L53.2Low65.7Low119 Ų119117.7 Ų117.762%0.62366%0.663SS**G310 helixtrans-77.5-10.1-177.9-148.579.8000113.6A14L12-A14 VanDerWaalsContact C-N 3.27Å; L12-A14 PolarHBondContact O-N 3.4Å
13E51.2Low68.3Low175 Ų175112.2 Ų112.282%0.81863%0.631SS**G310 helixtrans-71.2-21.6-178.7-64.9-171.316400113F11 V15F11-E13 VanDerWaalsContact C-N 3.27Å; F11-E13 PolarHBondContact O-N 3.43Å; E13-V15 PolarHBondContact O-N 3.48Å
14A50.8Low70.7Confident91 Ų91109.8 Ų109.875%0.75262%0.615SS**G310 helixtrans-81.6-3.2-176.500000115.4L12L12-A14 VanDerWaalsContact C-N 3.27Å; L12-A14 PolarHBondContact O-N 3.4Å
15V58.4Low73.1Confident99 Ų99107.9 Ų107.960%0.660%0.6SS**G310 helixtrans-86.6-16.7-173.8-178.70000113E13E13-V15 PolarHBondContact O-N 3.48Å
16F67.6Low75.2Confident138 Ų138101.3 Ų101.361%0.60557%0.566SS**SBendtrans-123.272.5-175.1-61.5-75.5000111.2Q66F16-Q66 WeakPolarHBondContact O-CG 3.39Å
17G84Confident77.2Confident39 Ų3994.6 Ų94.640%0.40253%0.53SS..SBendtrans178.4-175.9178.700000114.1
18M94.2Very high79.1Confident30 Ų3091.3 Ų91.315%0.14851%0.511CS..  trans-67.7147.8164-71.7-178.517500110.2E22 A23 I26 W57 L99 C142 F144M18-E22 WeakPolarHBondContact CA-OE2 3.11Å; M18-E22 HydrophobicContact CB-CB 3.95Å; M18-E22 HydrophobicContact CG-CB 4.27Å; M18-A23 HydrophobicContact CB-CB 4.47Å; M18-I26 HydrophobicContact CE-CD1 4.12Å; M18-I26 HydrophobicContact CE-CG2 4.46Å; M18-I26 HydrophobicContact SD-CG2 4.06Å; M18-W57 HydrophobicContact SD-CH2 3.97Å; M18-L99 HydrophobicContact CE-CD1 4.26Å; M18-L99 HydrophobicContact CE-CD2 3.71Å; M18-C142 HydrophobicContact CE-CB 3.61Å; M18-C142 HydrophobicContact SD-CB 3.94Å; M18-F144 HydrophobicContact CE-CD1 3.88Å; M18-F144 HydrophobicContact CG-CD1 3.78Å; M18-F144 HydrophobicContact CG-CE1 3.95Å
19T95.4Very high81.1Confident75 Ų7589.8 Ų89.846%0.4649%0.492SS..  trans-68.8164.1163.869.10000110.6E21 E22 A23T19-E21 PolarHBondContact O-N 3.18Å; T19-E22 PolarHBondContact N-OE2 2.96Å; T19-E22 PolarHBondContact O-N 3.17Å; T19-E22 WeakPolarHBondContact OG1-CB 3.33Å; T19-E22 VanDerWaalsContact OG1-CG 3.3Å; T19-E22 WeakPolarHBondContact OG1-CG 3.5Å; T19-E22 PolarHBondContact OG1-N 2.78Å; T19-E22 VanDerWaalsContact OG1-N 3.15Å; T19-E22 PolarHBondContact OG1-OE2 3.32Å; T19-A23 WeakPolarHBondContact O-CB 3.23Å; T19-A23 PolarHBondContact O-N 3.17Å
20A95.7Very high83Confident85 Ų8582.6 Ų82.670%0.70246%0.455SS*.Hα-helixtrans-58.9-36.4174.700000112.5Q24A20-Q24 VanDerWaalsContact O-CB 3.25Å; A20-Q24 WeakPolarHBondContact O-CB 3.4Å; A20-Q24 PolarHBondContact O-N 2.04Å
21E97.3Very high85.1Confident157 Ų15778.7 Ų78.773%0.73443%0.427SS*.Hα-helixtrans-68.3-41.1177-65.9177.9-176.300111.7T19 Q24 L25T19-E21 PolarHBondContact O-N 3.18Å; E21-Q24 PolarHBondContact O-N 3.11Å; E21-L25 WeakPolarHBondContact O-CB 3.42Å; E21-L25 PolarHBondContact O-N 2.82Å
22E97.4Very high87.2Confident49 Ų4974 Ų7423%0.22941%0.407CS..Hα-helixtrans-65.6-43.8175.9-75.8172.415100112M18 T19 L25 I26 L99M18-E22 WeakPolarHBondContact CA-OE2 3.11Å; M18-E22 HydrophobicContact CB-CB 3.95Å; M18-E22 HydrophobicContact CG-CB 4.27Å; T19-E22 PolarHBondContact N-OE2 2.96Å; T19-E22 PolarHBondContact O-N 3.17Å; T19-E22 WeakPolarHBondContact OG1-CB 3.33Å; T19-E22 VanDerWaalsContact OG1-CG 3.3Å; T19-E22 WeakPolarHBondContact OG1-CG 3.5Å; T19-E22 PolarHBondContact OG1-N 2.78Å; T19-E22 VanDerWaalsContact OG1-N 3.15Å; T19-E22 PolarHBondContact OG1-OE2 3.32Å; E22-L25 PolarHBondContact O-N 3.3Å; E22-I26 WeakPolarHBondContact O-CG2 3.4Å; E22-I26 PolarHBondContact O-N 3.25Å; E22-L99 HydrophobicContact CB-CD1 3.52Å; E22-L99 HydrophobicContact CG-CD1 3.71Å
23A98.4Very high89.4Confident14 Ų1470.8 Ų70.812%0.11639%0.389CS..Hα-helixtrans-62.6-43.817500000111.3M18 T19 I26 L27 W57M18-A23 HydrophobicContact CB-CB 4.47Å; T19-A23 WeakPolarHBondContact O-CB 3.23Å; T19-A23 PolarHBondContact O-N 3.17Å; A23-I26 WeakPolarHBondContact O-CG2 3.4Å; A23-L27 VanDerWaalsContact O-CB 3.24Å; A23-L27 WeakPolarHBondContact O-CB 3.19Å; A23-L27 PolarHBondContact O-N 3.44Å; A23-W57 HydrophobicContact CB-CD2 4.33Å; A23-W57 HydrophobicContact CB-CE3 4.35Å; A23-W57 HydrophobicContact CB-CH2 3.67Å; A23-W57 HydrophobicContact CB-CZ2 3.66Å; A23-W57 HydrophobicContact CB-CZ3 4.05Å
24Q98.4Very high91.6Very high131 Ų13162.5 Ų62.561%0.61235%0.35SS*.Hα-helixtrans-62.9-44.4176.1-175.9178.14.300111.6A20 E21 L27 Q28A20-Q24 VanDerWaalsContact O-CB 3.25Å; A20-Q24 WeakPolarHBondContact O-CB 3.4Å; A20-Q24 PolarHBondContact O-N 2.04Å; E21-Q24 PolarHBondContact O-N 3.11Å; Q24-L27 PolarHBondContact O-N 2.61Å; Q24-Q28 VanDerWaalsContact O-CB 3.24Å; Q24-Q28 WeakPolarHBondContact O-CB 3.13Å; Q24-Q28 PolarHBondContact O-N 2.92Å
25L98.6Very high93.9Very high77 Ų7760.5 Ų60.540%0.40333%0.334SS..Hα-helixtrans-59.4-53.2178.5173.263000111.3E21 E22 L27 Q28 V29E21-L25 WeakPolarHBondContact O-CB 3.42Å; E21-L25 PolarHBondContact O-N 2.82Å; E22-L25 PolarHBondContact O-N 3.3Å; L25-L27 VanDerWaalsContact C-N 3.31Å; L25-L27 PolarHBondContact O-N 2.76Å; L25-Q28 WeakPolarHBondContact O-CB 3.17Å; L25-Q28 PolarHBondContact O-N 3.32Å; L25-V29 HydrophobicContact CD1-CG2 4.26Å; L25-V29 WeakPolarHBondContact O-CG2 3.48Å; L25-V29 PolarHBondContact O-N 3.45Å
26I98.7Very high95.8Very high0 Ų059.6 Ų59.60%032%0.32CS..Hα-helixtrans-66.8-36.5-176-162.2167000111.3M18 E22 A23 V29 H30 W57 L99 V103 C142 I158M18-I26 HydrophobicContact CE-CD1 4.12Å; M18-I26 HydrophobicContact CE-CG2 4.46Å; M18-I26 HydrophobicContact SD-CG2 4.06Å; E22-I26 WeakPolarHBondContact O-CG2 3.4Å; E22-I26 PolarHBondContact O-N 3.25Å; A23-I26 WeakPolarHBondContact O-CG2 3.4Å; I26-V29 PolarHBondContact O-N 2.83Å; I26-H30 PolarHBondContact O-N 3.23Å; I26-H30 PolarHBondContact O-ND1 3.11Å; I26-W57 HydrophobicContact CG2-CH2 4.34Å; I26-W57 HydrophobicContact CG2-CZ3 3.83Å; I26-L99 HydrophobicContact CB-CB 4.41Å; I26-L99 HydrophobicContact CD1-CB 4.32Å; I26-V103 HydrophobicContact CD1-CG2 4.2Å; I26-V103 HydrophobicContact CG1-CG2 3.64Å; I26-C142 HydrophobicContact CD1-CB 4Å; I26-C142 HydrophobicContact CG2-CB 4.19Å; I26-I158 HydrophobicContact CD1-CG2 4.25Å
27L98.9Very high97.2Very high35 Ų3553.5 Ų53.518%0.18329%0.293CS..Hα-helixtrans-63.4-44.2173.4-178.166.2000111.8A23 Q24 L25 V29 H30 N31 L55 W57 V140A23-L27 VanDerWaalsContact O-CB 3.24Å; A23-L27 WeakPolarHBondContact O-CB 3.19Å; A23-L27 PolarHBondContact O-N 3.44Å; Q24-L27 PolarHBondContact O-N 2.61Å; L25-L27 VanDerWaalsContact C-N 3.31Å; L25-L27 PolarHBondContact O-N 2.76Å; L27-V29 PolarHBondContact O-N 2.99Å; L27-H30 WeakPolarHBondContact O-CB 3.35Å; L27-H30 PolarHBondContact O-N 3.05Å; L27-N31 WeakPolarHBondContact O-CB 3.02Å; L27-N31 PolarHBondContact O-N 2.04Å; L27-N31 PolarHBondContact O-ND2 3.45Å; L27-L55 HydrophobicContact CD1-CB 4.16Å; L27-L55 WeakPolarHBondContact CD1-O 3.46Å; L27-W57 HydrophobicContact CB-CE3 4.4Å; L27-W57 HydrophobicContact CD2-CB 4.15Å; L27-V140 HydrophobicContact CD1-CG1 3.51Å
28Q98.8Very high97.9Very high94 Ų9452.7 Ų52.744%0.43928%0.279SS..Hα-helixtrans-57.9-48.5178.1177.7-179.6-10.800110.8Q24 L25 H30 N31 E32Q24-Q28 VanDerWaalsContact O-CB 3.24Å; Q24-Q28 WeakPolarHBondContact O-CB 3.13Å; Q24-Q28 PolarHBondContact O-N 2.92Å; L25-Q28 WeakPolarHBondContact O-CB 3.17Å; L25-Q28 PolarHBondContact O-N 3.32Å; Q28-H30 VanDerWaalsContact C-N 3.34Å; Q28-H30 PolarHBondContact O-N 3.42Å; Q28-N31 CarbonylContact O-C 3.59Å; Q28-N31 PolarHBondContact O-N 3.1Å; Q28-E32 HydrophobicContact CG-CG 4.33Å; Q28-E32 WeakPolarHBondContact CG-OE1 3.36Å; Q28-E32 PolarHBondContact NE2-OE1 3.49Å; Q28-E32 WeakPolarHBondContact O-CG 3.33Å; Q28-E32 PolarHBondContact O-N 2.85Å
29V98.8Very high98Very high16 Ų1655 Ų5510%0.09729%0.292CS..Hα-helixtrans-63.9-39-178.8179.30000111.6L25 I26 L27 N31 E32 H33 A100 V103L25-V29 HydrophobicContact CD1-CG2 4.26Å; L25-V29 WeakPolarHBondContact O-CG2 3.48Å; L25-V29 PolarHBondContact O-N 3.45Å; I26-V29 PolarHBondContact O-N 2.83Å; L27-V29 PolarHBondContact O-N 2.99Å; V29-N31 VanDerWaalsContact C-N 3.29Å; V29-N31 PolarHBondContact O-N 2.98Å; V29-E32 PolarHBondContact O-N 3.14Å; V29-H33 PolarHBondContact O-CD2 2.86Å; V29-H33 PolarHBondContact O-N 2.83Å; V29-H33 VanDerWaalsContact O-N 3.16Å; V29-A100 HydrophobicContact CG2-CB 3.94Å; V29-V103 HydrophobicContact CB-CB 4.48Å; V29-V103 HydrophobicContact CG1-CB 3.77Å; V29-V103 HydrophobicContact CG1-CG1 3.85Å; V29-V103 HydrophobicContact CG1-CG2 4.33Å
30H98.9Very high98.1Very high0 Ų054.4 Ų54.40%029%0.29CS..Hα-helixtrans-56.7-46.4171.4-79.482.8000111.5I26 L27 Q28 H33 R34 L55 V103 Y162I26-H30 PolarHBondContact O-N 3.23Å; I26-H30 PolarHBondContact O-ND1 3.11Å; L27-H30 WeakPolarHBondContact O-CB 3.35Å; L27-H30 PolarHBondContact O-N 3.05Å; Q28-H30 VanDerWaalsContact C-N 3.34Å; Q28-H30 PolarHBondContact O-N 3.42Å; H30-H33 PolarHBondContact O-N 2.7Å; H30-R34 WeakPolarHBondContact O-CG 3.49Å; H30-R34 PolarHBondContact O-N 2.79Å; H30-L55 HydrophobicContact CB-CD1 4.2Å; H30-V103 VanDerWaalsContact CE1-CG2 3.41Å; H30-V103 WeakPolarHBondContact CE1-CG2 3.5Å; H30-Y162 AromaticContact CD2-CE1 3.78Å; H30-Y162 AromaticContact NE2-CE1 3.49Å; H30-Y162 WeakPolarHBondContact NE2-CE1 3.42Å; H30-Y162 AromaticContact NE2-CZ 3.56Å; H30-Y162 PolarHBondContact NE2-OH 2.96Å
31N98.9Very high98Very high31 Ų3153.6 Ų53.617%0.16629%0.29CS..Hα-helixtrans-73.2-31.7-175.6-72.4-20.2000112.8L27 Q28 V29 R34 A35 P54 L55L27-N31 WeakPolarHBondContact O-CB 3.02Å; L27-N31 PolarHBondContact O-N 2.04Å; L27-N31 PolarHBondContact O-ND2 3.45Å; Q28-N31 CarbonylContact O-C 3.59Å; Q28-N31 PolarHBondContact O-N 3.1Å; V29-N31 VanDerWaalsContact C-N 3.29Å; V29-N31 PolarHBondContact O-N 2.98Å; N31-R34 PolarHBondContact O-N 3.25Å; N31-A35 VanDerWaalsContact O-CB 3.26Å; N31-A35 WeakPolarHBondContact O-CB 3.45Å; N31-A35 PolarHBondContact O-N 3.18Å; N31-P54 HydrophobicContact CB-CB 4.27Å; N31-P54 WeakPolarHBondContact OD1-CA 3.44Å; N31-L55 PolarHBondContact ND2-O 3.03Å; N31-L55 VanDerWaalsContact ND2-O 3.14Å; N31-L55 PolarHBondContact OD1-N 3.26Å
32E98.7Very high97.9Very high100 Ų10050 Ų5047%0.46727%0.274SS..Hα-helixtrans-61.6-44.3170-74.6174.2-177.500111.2Q28 V29 A35 Y36Q28-E32 HydrophobicContact CG-CG 4.33Å; Q28-E32 WeakPolarHBondContact CG-OE1 3.36Å; Q28-E32 PolarHBondContact NE2-OE1 3.49Å; Q28-E32 WeakPolarHBondContact O-CG 3.33Å; Q28-E32 PolarHBondContact O-N 2.85Å; V29-E32 PolarHBondContact O-N 3.14Å; E32-A35 PolarHBondContact O-N 3Å; E32-Y36 WeakPolarHBondContact O-CB 3.42Å; E32-Y36 PolarHBondContact O-N 2.94Å
33H98.4Very high97.6Very high50 Ų5056.8 Ų56.823%0.23130%0.302CS..Hα-helixtrans-66.1-38.7176.5-77.4-62.2000113.4V29 H30 Y36 R37 M107V29-H33 PolarHBondContact O-CD2 2.86Å; V29-H33 PolarHBondContact O-N 2.83Å; V29-H33 VanDerWaalsContact O-N 3.16Å; H30-H33 PolarHBondContact O-N 2.7Å; H33-Y36 PolarHBondContact O-N 3.47Å; H33-R37 PolarHBondContact O-N 3.11Å; H33-M107 HydrophobicContact CB-CE 3.81Å; H33-M107 HydrophobicContact CB-CG 4.23Å; H33-M107 HydrophobicContact CB-SD 4.02Å
34R98.7Very high97.1Very high2 Ų260 Ų601%0.00834%0.337CS..Hα-helixtrans-64.8-45.5173.4-70.3174.269.387-6.4111.3H30 N31 Y36 R37 L52 Q53 I132 Q134 T137H30-R34 WeakPolarHBondContact O-CG 3.49Å; H30-R34 PolarHBondContact O-N 2.79Å; N31-R34 PolarHBondContact O-N 3.25Å; R34-Y36 VanDerWaalsContact C-N 3.28Å; R34-Y36 PolarHBondContact O-N 2.74Å; R34-R37 PolarHBondContact O-N 2.78Å; R34-R37 VanDerWaalsContact O-N 3.16Å; R34-L52 HydrophobicContact CB-CB 4.14Å; R34-L52 HydrophobicContact CB-CD1 4.41Å; R34-Q53 VanDerWaalsContact CZ-O 3.24Å; R34-Q53 PolarHBondContact NE-O 3.42Å; R34-Q53 PolarHBondContact NH2-O 3.24Å; R34-I132 WeakPolarHBondContact CD-O 3.23Å; R34-I132 WeakPolarHBondContact CG-O 3.06Å; R34-I132 PolarHBondContact NH1-O 2.62Å; R34-Q134 PolarHBondContact NH1-O 3.48Å; R34-Q134 PolarHBondContact NH2-O 3.41Å; R34-T137 PolarHBondContact NH2-O 2.94Å
35A98.5Very high96.9Very high49 Ų4955 Ų5541%0.40531%0.314SS..Hα-helixtrans-60.4-38175.700000112N31 E32 R37 N38N31-A35 VanDerWaalsContact O-CB 3.26Å; N31-A35 WeakPolarHBondContact O-CB 3.45Å; N31-A35 PolarHBondContact O-N 3.18Å; E32-A35 PolarHBondContact O-N 3Å; A35-R37 VanDerWaalsContact C-N 3.27Å; A35-R37 PolarHBondContact O-N 2.82Å; A35-N38 VanDerWaalsContact O-CB 3.28Å; A35-N38 WeakPolarHBondContact O-CB 3.32Å; A35-N38 PolarHBondContact O-N 3.09Å
36Y97.9Very high96.8Very high80 Ų8053.3 Ų53.331%0.31431%0.307SS..Hα-helixtrans-60.5-35.6177.3-171-128.2000112.4E32 H33 R34 N38 L39 E42 I45E32-Y36 WeakPolarHBondContact O-CB 3.42Å; E32-Y36 PolarHBondContact O-N 2.94Å; H33-Y36 PolarHBondContact O-N 3.47Å; R34-Y36 VanDerWaalsContact C-N 3.28Å; R34-Y36 PolarHBondContact O-N 2.74Å; Y36-N38 PolarHBondContact O-N 2.66Å; Y36-L39 HydrophobicContact CD2-CD1 3.68Å; Y36-L39 HydrophobicContact CE2-CD1 4Å; Y36-L39 PolarHBondContact O-N 2.87Å; Y36-E42 HydrophobicContact CE2-CB 4.35Å; Y36-E42 HydrophobicContact CE2-CG 3.76Å; Y36-E42 PolarHBondContact OH-OE2 3.5Å; Y36-I45 HydrophobicContact CD1-CD1 4.43Å; Y36-I45 HydrophobicContact CD1-CG2 4.15Å; Y36-I45 HydrophobicContact CE1-CD1 4.29Å; Y36-I45 HydrophobicContact CE1-CG2 3.45Å; Y36-I45 VanDerWaalsContact CE1-CG2 3.45Å; Y36-I45 WeakPolarHBondContact O-CD1 3.11Å
37R97.7Very high96.8Very high9 Ų953.9 Ų53.93%0.03431%0.31CS..Hα-helixtrans-71-13.3174.1-56.7-50.2-176.4-141.76.3113.7H33 R34 A35 P47 A48 L52 S110 V133 Y172H33-R37 PolarHBondContact O-N 3.11Å; R34-R37 PolarHBondContact O-N 2.78Å; R34-R37 VanDerWaalsContact O-N 3.16Å; A35-R37 VanDerWaalsContact C-N 3.27Å; A35-R37 PolarHBondContact O-N 2.82Å; R37-P47 CarbonylContact O-C 3.6Å; R37-P47 WeakPolarHBondContact O-CA 3.08Å; R37-A48 PolarHBondContact O-N 3.23Å; R37-L52 HydrophobicContact CB-CD1 3.81Å; R37-L52 HydrophobicContact CG-CD1 4.32Å; R37-S110 VanDerWaalsContact NH2-CB 3.32Å; R37-S110 PolarHBondContact NH2-OG 2.83Å; R37-V133 HydrophobicContact CG-CB 4.42Å; R37-V133 HydrophobicContact CG-CG1 3.96Å; R37-Y172 HydrophobicContact CB-CE1 4.39Å; R37-Y172 WeakPolarHBondContact CD-OH 3.24Å; R37-Y172 HydrophobicContact CG-CE1 4.21Å
38N97.9Very high96.7Very high22 Ų2252.2 Ų52.212%0.11830%0.301CS..Hα-helixtrans-82.5-14.8175.7-61.3-31000112.7A35 Y36 I51 L52 R179A35-N38 VanDerWaalsContact O-CB 3.28Å; A35-N38 WeakPolarHBondContact O-CB 3.32Å; A35-N38 PolarHBondContact O-N 3.09Å; Y36-N38 PolarHBondContact O-N 2.66Å; N38-I51 HydrophobicContact CB-CD1 3.94Å; N38-I51 WeakPolarHBondContact ND2-CG2 3.29Å; N38-I51 WeakPolarHBondContact OD1-CA 3.49Å; N38-L52 PolarHBondContact ND2-O 2.93Å; N38-L52 VanDerWaalsContact ND2-O 3.13Å; N38-L52 PolarHBondContact OD1-N 3.29Å; N38-R179 VanDerWaalsContact O-CZ 3.3Å; N38-R179 PolarHBondContact O-NH1 2.99Å; N38-R179 PolarHBondContact O-NH2 3.32Å
39L97.4Very high96.6Very high80 Ų8050.2 Ų50.242%0.41929%0.292SS..  trans-73.3144.5179.9-58.2-176.8000111.9Y36 E42 P47Y36-L39 HydrophobicContact CD2-CD1 3.68Å; Y36-L39 HydrophobicContact CE2-CD1 4Å; Y36-L39 PolarHBondContact O-N 2.87Å; L39-E42 HydrophobicContact CB-CG 3.59Å; L39-E42 HydrophobicContact CD1-CG 3.91Å; L39-E42 HydrophobicContact CG-CG 4.41Å; L39-P47 WeakPolarHBondContact O-CB 3.08Å
40C96.7Very high96.5Very high62 Ų6256.7 Ų56.742%0.41932%0.321SS..SBendtrans-101.7145.2171.6-61.90000110.1E42 R179 C180C40-E42 VanDerWaalsContact C-N 3.31Å; C40-E42 PolarHBondContact O-N 3.06Å; C40-R179 PolarHBondContact SG-NH1 2.79Å; C40-R179 VanDerWaalsContact SG-NH1 3.36Å; C40-C180 VanDerWaalsContact CA-SG 3.55Å; C40-C180 HydrophobicContact CB-CB 3.63Å; C40-C180 WeakPolarHBondContact CB-SG 3.49Å; C40-C180 WeakPolarHBondContact SG-CA 3.41Å; C40-C180 WeakPolarHBondContact SG-CB 3.33Å; C40-C180 CovalentContact SG-SG 2.04Å; C40-C180 PolarHBondContact SG-SG 3.37Å
41G94Very high96.5Very high68 Ų6860.9 Ų60.970%0.70134%0.343SS*.SBendtrans85.5-3.8175.700000115.3
42E94.5Very high96.5Very high82 Ų8259.7 Ų59.738%0.38334%0.336SS..  trans-67.6137173-68.6-58.313600111.6Y36 L39 C40 I45Y36-E42 HydrophobicContact CE2-CB 4.35Å; Y36-E42 HydrophobicContact CE2-CG 3.76Å; Y36-E42 PolarHBondContact OH-OE2 3.5Å; L39-E42 HydrophobicContact CB-CG 3.59Å; L39-E42 HydrophobicContact CD1-CG 3.91Å; L39-E42 HydrophobicContact CG-CG 4.41Å; C40-E42 VanDerWaalsContact C-N 3.31Å; C40-E42 PolarHBondContact O-N 3.06Å; E42-I45 HydrophobicContact CB-CD1 3.49Å; E42-I45 VanDerWaalsContact CB-CD1 3.49Å; E42-I45 HydrophobicContact CB-CG1 3.7Å; E42-I45 HydrophobicContact CG-CD1 4.07Å
43K91Very high96.5Very high191 Ų19160.6 Ų60.683%0.8334%0.341SS*.THydrogen-bonded Turntrans-84.3144.9178.1-68.4-177.1-179.6177.60110.6I45K43-I45 VanDerWaalsContact C-N 3.27Å; K43-I45 PolarHBondContact O-N 3.03Å
44G88.7Confident96.5Very high82 Ų8262 Ų6285%0.84536%0.355SS*.THydrogen-bonded Turntrans78.19.3175.100000114.5
45I94.4Very high96.5Very high26 Ų2662.1 Ų62.113%0.13336%0.355CS..  trans-128.5153.917782171.5000110.3Y36 E42 K43Y36-I45 HydrophobicContact CD1-CD1 4.43Å; Y36-I45 HydrophobicContact CD1-CG2 4.15Å; Y36-I45 HydrophobicContact CE1-CD1 4.29Å; Y36-I45 HydrophobicContact CE1-CG2 3.45Å; Y36-I45 VanDerWaalsContact CE1-CG2 3.45Å; Y36-I45 WeakPolarHBondContact O-CD1 3.11Å; E42-I45 HydrophobicContact CB-CD1 3.49Å; E42-I45 VanDerWaalsContact CB-CD1 3.49Å; E42-I45 HydrophobicContact CB-CG1 3.7Å; E42-I45 HydrophobicContact CG-CD1 4.07Å; K43-I45 VanDerWaalsContact C-N 3.27Å; K43-I45 PolarHBondContact O-N 3.03Å
46V96.1Very high96.5Very high41 Ų4165.5 Ų65.525%0.24836%0.362CS..PPolyproline II helixtrans-97.4118.8164.7-179.60000107.6H115 Y172 D174V46-H115 HydrophobicContact CB-CB 4.25Å; V46-H115 HydrophobicContact CG1-CB 4.31Å; V46-H115 HydrophobicContact CG2-CB 3.77Å; V46-Y172 HydrophobicContact CB-CE2 4.47Å; V46-Y172 HydrophobicContact CG1-CE2 4.29Å; V46-Y172 VanDerWaalsContact O-CE2 3.27Å; V46-Y172 WeakPolarHBondContact O-CE2 3.44Å; V46-Y172 PolarHBondContact O-OH 3.44Å; V46-D174 HydrophobicContact CG1-CB 3.85Å; V46-D174 WeakPolarHBondContact CG1-OD1 3.25Å
47P97.6Very high96.5Very high11 Ų1164.8 Ų64.87%0.07136%0.359CS..PPolyproline II helixtrans-71.7144.5179.228.6-34.2000111.7R37 L39 A175 C180R37-P47 CarbonylContact O-C 3.6Å; R37-P47 WeakPolarHBondContact O-CA 3.08Å; L39-P47 WeakPolarHBondContact O-CB 3.08Å; P47-A175 HydrophobicContact CB-CB 3.96Å; P47-A175 HydrophobicContact CG-CB 3.92Å; P47-A175 WeakPolarHBondContact O-CB 3.33Å; P47-A175 PolarHBondContact O-N 3.44Å; P47-C180 HydrophobicContact CB-CB 4.42Å; P47-C180 VanDerWaalsContact CB-SG 3.51Å; P47-C180 HydrophobicContact CG-CB 4Å
48A98Very high96.6Very high0 Ų064.9 Ų64.90%036%0.361CS..BIsolated β-bridgetrans-82.7132.9179.100000112R37 E50 L52 Y172 T173 A175 R179R37-A48 PolarHBondContact O-N 3.23Å; A48-E50 WeakPolarHBondContact CB-O 3.29Å; A48-L52 HydrophobicContact CB-CD1 4.33Å; A48-L52 HydrophobicContact CB-CD2 4.01Å; A48-L52 HydrophobicContact CB-CG 3.86Å; A48-Y172 VanDerWaalsContact CA-CD2 3.48Å; A48-Y172 HydrophobicContact CB-CD2 3.51Å; A48-Y172 HydrophobicContact CB-CE2 3.92Å; A48-Y172 HydrophobicContact CB-CG 3.83Å; A48-T173 CarbonylContact C-O 3.34Å; A48-A175 WeakPolarHBondContact O-CB 3.47Å; A48-R179 PolarHBondContact O-NE 3.25Å; A48-R179 PolarHBondContact O-NH2 2.64Å
49E97.1Very high96.5Very high53 Ų5369.6 Ų69.625%0.24839%0.386CS..SBendtrans-65.2-51.3-179.3-178.1177.8-175.400111.2T173 A175 R178 R179E49-T173 HydrophobicContact CB-CG2 4.34Å; E49-T173 PolarHBondContact N-O 2.97Å; E49-T173 WeakPolarHBondContact OE2-CB 3.3Å; E49-T173 WeakPolarHBondContact OE2-CG2 3.46Å; E49-A175 HydrophobicContact CB-CB 4.31Å; E49-R178 HydrophobicContact CG-CB 4.47Å; E49-R178 WeakPolarHBondContact OE1-CD 3.4Å; E49-R178 IonicContact OE1-CZ 3.72Å; E49-R178 IonicContact OE1-NE 3.81Å; E49-R178 IonicContact OE1-NH1 2.86Å; E49-R178 PolarHBondContact OE1-NH1 2.98Å; E49-R178 WeakPolarHBondContact OE2-CD 3.44Å; E49-R178 IonicContact OE2-CZ 3.33Å; E49-R178 IonicContact OE2-NE 3.57Å; E49-R178 IonicContact OE2-NH1 2.7Å; E49-R178 PolarHBondContact OE2-NH1 3.34Å; E49-R179 WeakPolarHBondContact O-CD 2.99Å; E49-R179 PolarHBondContact O-NE 2.79Å; E49-R179 VanDerWaalsContact O-NE 3.09Å
50E96.5Very high96.5Very high151 Ų15169.6 Ų69.671%0.70638%0.384SS*.SBendtrans-87.6144169.6-65.1-177.2-172.700109.7A48 L52A48-E50 WeakPolarHBondContact CB-O 3.29Å; E50-L52 PolarHBondContact O-N 2.95Å; E50-L52 VanDerWaalsContact O-N 3.16Å
51I97.9Very high96.6Very high88 Ų8866.7 Ų66.745%0.45136%0.364SS..  trans-65.8116.3177-60.5-60.5000108.6N38 Q53N38-I51 HydrophobicContact CB-CD1 3.94Å; N38-I51 WeakPolarHBondContact ND2-CG2 3.29Å; N38-I51 WeakPolarHBondContact OD1-CA 3.49Å; I51-Q53 PolarHBondContact O-N 3.36Å; I51-Q53 VanDerWaalsContact O-N 3.08Å; I51-Q53 PolarHBondContact O-NE2 2.69Å
52L98.5Very high96.8Very high6 Ų664 Ų643%0.03134%0.335CS..  trans-62.7111.3171.1-55.2-173.9000108.5R34 R37 N38 A48 E50 V133 A135 Y172R34-L52 HydrophobicContact CB-CB 4.14Å; R34-L52 HydrophobicContact CB-CD1 4.41Å; R37-L52 HydrophobicContact CB-CD1 3.81Å; R37-L52 HydrophobicContact CG-CD1 4.32Å; N38-L52 PolarHBondContact ND2-O 2.93Å; N38-L52 VanDerWaalsContact ND2-O 3.13Å; N38-L52 PolarHBondContact OD1-N 3.29Å; A48-L52 HydrophobicContact CB-CD1 4.33Å; A48-L52 HydrophobicContact CB-CD2 4.01Å; A48-L52 HydrophobicContact CB-CG 3.86Å; E50-L52 PolarHBondContact O-N 2.95Å; E50-L52 VanDerWaalsContact O-N 3.16Å; L52-V133 HydrophobicContact CD1-CB 4.19Å; L52-V133 WeakPolarHBondContact CD1-O 3.4Å; L52-A135 HydrophobicContact CD2-CB 3.92Å; L52-Y172 HydrophobicContact CD1-CD1 4.06Å; L52-Y172 HydrophobicContact CD1-CE1 4.33Å; L52-Y172 HydrophobicContact CD2-CD1 4.28Å; L52-Y172 HydrophobicContact CD2-CG 4.28Å
53Q98.5Very high97Very high120 Ų12063.1 Ų63.156%0.56134%0.342SS*.PPolyproline II helixtrans-66.7147177.8-61.9-52.8-62.500110.2R34 I51R34-Q53 VanDerWaalsContact CZ-O 3.24Å; R34-Q53 PolarHBondContact NE-O 3.42Å; R34-Q53 PolarHBondContact NH2-O 3.24Å; I51-Q53 PolarHBondContact O-N 3.36Å; I51-Q53 VanDerWaalsContact O-N 3.08Å; I51-Q53 PolarHBondContact O-NE2 2.69Å
54P98.8Very high97.2Very high80 Ų8055.1 Ų55.152%0.51931%0.311SS..PPolyproline II helixtrans-57.8141.8171.426.8-34.1000109.9N31N31-P54 HydrophobicContact CB-CB 4.27Å; N31-P54 WeakPolarHBondContact OD1-CA 3.44Å
55L98.9Very high97.7Very high4 Ų451.2 Ų51.22%0.02127%0.271CS..PPolyproline II helixtrans-67.6147169.4-55.3-179.9000109.5L27 H30 N31 T137 A138 V140L27-L55 HydrophobicContact CD1-CB 4.16Å; L27-L55 WeakPolarHBondContact CD1-O 3.46Å; H30-L55 HydrophobicContact CB-CD1 4.2Å; N31-L55 PolarHBondContact ND2-O 3.03Å; N31-L55 VanDerWaalsContact ND2-O 3.14Å; N31-L55 PolarHBondContact OD1-N 3.26Å; L55-T137 HydrophobicContact CD2-CG2 3.85Å; L55-T137 WeakPolarHBondContact CD2-O 2.96Å; L55-A138 CarbonylContact C-O 3.41Å; L55-A138 WeakPolarHBondContact CA-O 3.34Å; L55-V140 HydrophobicContact CB-CG1 3.84Å; L55-V140 HydrophobicContact CD1-CB 4Å; L55-V140 HydrophobicContact CD1-CG1 3.89Å
56E98.8Very high97.8Very high119 Ų11950.7 Ų50.756%0.55627%0.268SS*.EExtended strand (participates in β ladder)trans-98.4145.6169.5-67.4179.1-166.300110A138 Y139 V140E56-A138 PolarHBondContact N-O 3.22Å; E56-Y139 HydrophobicContact CB-CD1 3.82Å; E56-Y139 HydrophobicContact CB-CE1 3.84Å; E56-Y139 VanDerWaalsContact O-CA 3.32Å; E56-Y139 WeakPolarHBondContact O-CA 3.18Å; E56-Y139 WeakPolarHBondContact OE2-CE1 3.46Å; E56-V140 PolarHBondContact O-N 2.89Å
57W98.7Very high97.8Very high65 Ų6552.4 Ų52.425%0.24628%0.282CS..EExtended strand (participates in β ladder)trans-73.5138.6173.7-172.5-96.1000110.7M18 A23 I26 L27 D59 A62 V140 C142M18-W57 HydrophobicContact SD-CH2 3.97Å; A23-W57 HydrophobicContact CB-CD2 4.33Å; A23-W57 HydrophobicContact CB-CE3 4.35Å; A23-W57 HydrophobicContact CB-CH2 3.67Å; A23-W57 HydrophobicContact CB-CZ2 3.66Å; A23-W57 HydrophobicContact CB-CZ3 4.05Å; I26-W57 HydrophobicContact CG2-CH2 4.34Å; I26-W57 HydrophobicContact CG2-CZ3 3.83Å; L27-W57 HydrophobicContact CB-CE3 4.4Å; L27-W57 HydrophobicContact CD2-CB 4.15Å; W57-D59 VanDerWaalsContact CD1-OD1 3.27Å; W57-D59 PolarHBondContact NE1-OD1 3.21Å; W57-A62 HydrophobicContact CH2-CB 4.26Å; W57-A62 HydrophobicContact CZ2-CB 3.42Å; W57-A62 VanDerWaalsContact CZ2-CB 3.42Å; W57-V140 CarbonylContact C-O 3.59Å; W57-V140 VanDerWaalsContact CA-O 3.3Å; W57-V140 WeakPolarHBondContact CA-O 3.49Å; W57-C142 HydrophobicContact CH2-CB 3.95Å; W57-C142 HydrophobicContact CZ3-CB 4.16Å
58D98.5Very high97.8Very high12 Ų1252.2 Ų52.26%0.06428%0.28CS..  trans-130.1122.7172.9-175.5-89.4000111.4E60 L61 A62 K85 W86 Y139 V140D58-E60 PolarHBondContact O-N 3.01Å; D58-E60 WeakPolarHBondContact OD1-CB 3.33Å; D58-E60 PolarHBondContact OD1-N 3.48Å; D58-L61 HydrophobicContact CB-CB 4.33Å; D58-L61 HydrophobicContact CB-CD1 4.07Å; D58-L61 HydrophobicContact CB-CG 4.15Å; D58-L61 PolarHBondContact O-N 3.06Å; D58-L61 PolarHBondContact OD1-N 2.79Å; D58-L61 VanDerWaalsContact OD1-N 3.07Å; D58-A62 PolarHBondContact O-N 3.01Å; D58-K85 WeakPolarHBondContact OD2-CE 3.18Å; D58-K85 IonicContact OD2-NZ 2.81Å; D58-K85 PolarHBondContact OD2-NZ 3.22Å; D58-W86 HydrophobicContact CB-CZ2 4.47Å; D58-W86 PolarHBondContact OD1-NE1 3.29Å; D58-W86 WeakPolarHBondContact OD2-CZ2 3.23Å; D58-W86 PolarHBondContact OD2-NE1 3.35Å; D58-Y139 HydrophobicContact CB-CD1 4.29Å; D58-V140 PolarHBondContact N-O 3.22Å
59D97Very high97.7Very high121 Ų12152.2 Ų52.265%0.64728%0.28SS*.Hα-helixtrans-71-27.6-173.6-66.2-39.9000113.2W57 A62 A63W57-D59 VanDerWaalsContact CD1-OD1 3.27Å; W57-D59 PolarHBondContact NE1-OD1 3.21Å; D59-A62 PolarHBondContact O-N 2.84Å; D59-A63 WeakPolarHBondContact O-CB 3.49Å; D59-A63 PolarHBondContact O-N 3.41Å
60E97.5Very high97.7Very high80 Ų8054.7 Ų54.737%0.37429%0.29SS..Hα-helixtrans-69.7-43175.7-57.9-171.8119.100110.3D58 A62 A64 V83 G84 K85D58-E60 PolarHBondContact O-N 3.01Å; D58-E60 WeakPolarHBondContact OD1-CB 3.33Å; D58-E60 PolarHBondContact OD1-N 3.48Å; E60-A62 VanDerWaalsContact C-N 3.35Å; E60-A64 PolarHBondContact O-N 3.23Å; E60-A64 VanDerWaalsContact O-N 3.1Å; E60-V83 HydrophobicContact CB-CG1 4.37Å; E60-V83 VanDerWaalsContact O-CG1 3.24Å; E60-V83 WeakPolarHBondContact O-CG1 3.36Å; E60-G84 WeakPolarHBondContact OE1-CA 3.41Å; E60-G84 WeakPolarHBondContact OE2-CA 3.19Å; E60-K85 WeakPolarHBondContact OE2-CG 3.26Å; E60-K85 PolarHBondContact OE2-N 3.29Å
61L98.4Very high97.6Very high0 Ų051.3 Ų51.30%027%0.273CS..Hα-helixtrans-61.5-42.5172-64.4-178.5000111.5D58 A64 A65 V83 W86 V89D58-L61 HydrophobicContact CB-CB 4.33Å; D58-L61 HydrophobicContact CB-CD1 4.07Å; D58-L61 HydrophobicContact CB-CG 4.15Å; D58-L61 PolarHBondContact O-N 3.06Å; D58-L61 PolarHBondContact OD1-N 2.79Å; D58-L61 VanDerWaalsContact OD1-N 3.07Å; L61-A64 PolarHBondContact O-N 3.49Å; L61-A65 WeakPolarHBondContact O-CB 3.4Å; L61-A65 PolarHBondContact O-N 2.86Å; L61-V83 HydrophobicContact CD2-CB 4.11Å; L61-V83 HydrophobicContact CD2-CG1 4Å; L61-W86 HydrophobicContact CD2-CB 4.43Å; L61-W86 HydrophobicContact CD2-CG 4.11Å; L61-V89 HydrophobicContact CD2-CG1 3.85Å; L61-V89 HydrophobicContact CD2-CG2 4.03Å
62A98.4Very high97.5Very high11 Ų1148.1 Ų48.19%0.09126%0.258CS..Hα-helixtrans-64.6-44.3179.400000112.2W57 D58 D59 E60 A64 A65 Q66W57-A62 HydrophobicContact CH2-CB 4.26Å; W57-A62 HydrophobicContact CZ2-CB 3.42Å; W57-A62 VanDerWaalsContact CZ2-CB 3.42Å; D58-A62 PolarHBondContact O-N 3.01Å; D59-A62 PolarHBondContact O-N 2.84Å; E60-A62 VanDerWaalsContact C-N 3.35Å; A62-A64 VanDerWaalsContact C-N 3.33Å; A62-A64 PolarHBondContact O-N 3.42Å; A62-A65 PolarHBondContact O-N 3.33Å; A62-Q66 VanDerWaalsContact O-CB 3.31Å; A62-Q66 WeakPolarHBondContact O-CB 3Å; A62-Q66 PolarHBondContact O-N 3.16Å
63A96.8Very high97.4Very high65 Ų6550.3 Ų50.354%0.53727%0.27SS..Hα-helixtrans-61.3-41.3176.200000111.9D59 Q66 S67D59-A63 WeakPolarHBondContact O-CB 3.49Å; D59-A63 PolarHBondContact O-N 3.41Å; A63-Q66 PolarHBondContact O-N 2.83Å; A63-S67 WeakPolarHBondContact O-CB 3.47Å; A63-S67 PolarHBondContact O-N 3.18Å
64A97Very high97Very high23 Ų2345.6 Ų45.619%0.1925%0.249CC..Hα-helixtrans-66.5-45.3175.900000112.3E60 L61 A62 Q66 S67 W68 V83 Y161E60-A64 PolarHBondContact O-N 3.23Å; E60-A64 VanDerWaalsContact O-N 3.1Å; L61-A64 PolarHBondContact O-N 3.49Å; A62-A64 VanDerWaalsContact C-N 3.33Å; A62-A64 PolarHBondContact O-N 3.42Å; A64-Q66 VanDerWaalsContact C-N 3.31Å; A64-Q66 PolarHBondContact O-N 2.93Å; A64-S67 PolarHBondContact O-N 3.4Å; A64-W68 WeakPolarHBondContact O-CB 3.33Å; A64-W68 PolarHBondContact O-N 3.16Å; A64-V83 HydrophobicContact CB-CB 4.37Å; A64-V83 HydrophobicContact CB-CG1 3.48Å; A64-V83 VanDerWaalsContact CB-CG1 3.48Å; A64-V83 HydrophobicContact CB-CG2 3.92Å; A64-Y161 HydrophobicContact CB-CD1 3.89Å; A64-Y161 HydrophobicContact CB-CE1 3.91Å
65A97.9Very high96.6Very high0 Ų050.7 Ų50.70%026%0.26CS..Hα-helixtrans-60.5-41.9175.900000111.6L61 A62 W68 S69 A159 Y161L61-A65 WeakPolarHBondContact O-CB 3.4Å; L61-A65 PolarHBondContact O-N 2.86Å; A62-A65 PolarHBondContact O-N 3.33Å; A65-W68 PolarHBondContact O-N 3.39Å; A65-S69 WeakPolarHBondContact O-CB 3.16Å; A65-S69 PolarHBondContact O-N 2.86Å; A65-A159 HydrophobicContact CB-CB 4.43Å; A65-Y161 HydrophobicContact CB-CD2 3.65Å; A65-Y161 HydrophobicContact CB-CE2 4.25Å; A65-Y161 HydrophobicContact CB-CG 4.09Å
66Q97.7Very high96.2Very high14 Ų1452.9 Ų52.97%0.06527%0.27CS..Hα-helixtrans-63.6-44.9175.4-177.85963.400111.8F16 A62 A63 A64 S69 K70 F144 T145F16-Q66 WeakPolarHBondContact O-CG 3.39Å; A62-Q66 VanDerWaalsContact O-CB 3.31Å; A62-Q66 WeakPolarHBondContact O-CB 3Å; A62-Q66 PolarHBondContact O-N 3.16Å; A63-Q66 PolarHBondContact O-N 2.83Å; A64-Q66 VanDerWaalsContact C-N 3.31Å; A64-Q66 PolarHBondContact O-N 2.93Å; Q66-S69 PolarHBondContact NE2-OG 3.37Å; Q66-S69 PolarHBondContact O-N 3.37Å; Q66-S69 PolarHBondContact O-OG 3.08Å; Q66-K70 WeakPolarHBondContact O-CG 3.33Å; Q66-K70 PolarHBondContact O-N 3.34Å; Q66-F144 PolarHBondContact NE2-O 2.89Å; Q66-F144 VanDerWaalsContact OE1-N 3.11Å; Q66-F144 PolarHBondContact OE1-O 3.45Å; Q66-T145 PolarHBondContact NE2-OG1 3.07Å
67S96.1Very high95.7Very high77 Ų7755.7 Ų55.754%0.53828%0.283SS..Hα-helixtrans-60.3-45.8176-170.40000111.6A63 A64 S69 K70A63-S67 WeakPolarHBondContact O-CB 3.47Å; A63-S67 PolarHBondContact O-N 3.18Å; A64-S67 PolarHBondContact O-N 3.4Å; S67-S69 PolarHBondContact O-N 3.4Å; S67-K70 WeakPolarHBondContact O-CB 3.27Å; S67-K70 PolarHBondContact O-N 3.1Å
68W96.5Very high95.3Very high8 Ų857.8 Ų57.83%0.0330%0.296CS..Hα-helixtrans-63.2-42.1178.2-173.492.3000112.1A64 A65 K70 K71 E76 R91 S93 L157 A159 Y161A64-W68 WeakPolarHBondContact O-CB 3.33Å; A64-W68 PolarHBondContact O-N 3.16Å; A65-W68 PolarHBondContact O-N 3.39Å; W68-K70 PolarHBondContact O-N 3.31Å; W68-K70 VanDerWaalsContact O-N 3.15Å; W68-K71 VanDerWaalsContact O-CB 3.3Å; W68-K71 WeakPolarHBondContact O-CB 3.33Å; W68-K71 WeakPolarHBondContact O-CG 3.49Å; W68-K71 PolarHBondContact O-N 3.41Å; W68-K71 VanDerWaalsContact O-N 3.08Å; W68-E76 HydrophobicContact CZ2-CB 3.7Å; W68-E76 HydrophobicContact CZ2-CG 4.43Å; W68-R91 VanDerWaalsContact CE2-CZ 3.47Å; W68-R91 VanDerWaalsContact CZ2-CZ 3.49Å; W68-R91 VanDerWaalsContact CZ2-NE 3.34Å; W68-S93 VanDerWaalsContact CH2-OG 3.29Å; W68-S93 WeakPolarHBondContact CH2-OG 3.43Å; W68-L157 HydrophobicContact CE3-CD2 4.39Å; W68-L157 HydrophobicContact CH2-CD1 4.42Å; W68-L157 HydrophobicContact CH2-CD2 4.38Å; W68-L157 HydrophobicContact CZ3-CD1 3.91Å; W68-L157 HydrophobicContact CZ3-CD2 3.8Å; W68-L157 HydrophobicContact CZ3-CG 3.98Å; W68-A159 HydrophobicContact CE3-CB 3.58Å; W68-A159 HydrophobicContact CZ3-CB 3.85Å; W68-Y161 HydrophobicContact CB-CE2 4.21Å; W68-Y161 WeakPolarHBondContact CB-OH 3.3Å; W68-Y161 VanDerWaalsContact CD1-OH 3.31Å; W68-Y161 HydrophobicContact CG-CE2 4.36Å
69S96.7Very high95Very high0 Ų062.7 Ų62.70%033%0.328CS..Hα-helixtrans-60.3-27.7179.476.20000113.2A65 Q66 S67 K71 C72 T145 L157A65-S69 WeakPolarHBondContact O-CB 3.16Å; A65-S69 PolarHBondContact O-N 2.86Å; Q66-S69 PolarHBondContact NE2-OG 3.37Å; Q66-S69 PolarHBondContact O-N 3.37Å; Q66-S69 PolarHBondContact O-OG 3.08Å; S67-S69 PolarHBondContact O-N 3.4Å; S69-K71 PolarHBondContact O-N 3.05Å; S69-C72 PolarHBondContact O-N 3.13Å; S69-C72 VanDerWaalsContact O-N 3.08Å; S69-T145 WeakPolarHBondContact O-CB 3.09Å; S69-T145 PolarHBondContact OG-N 2.58Å; S69-T145 PolarHBondContact OG-OG1 3.37Å; S69-L157 WeakPolarHBondContact CB-O 3.34Å
70K96Very high94.8Very high104 Ų10459.1 Ų59.145%0.45231%0.308SS..THydrogen-bonded Turntrans-65.3-18.2178.7-69.4170-177.7174.10113.3Q66 S67 W68 C72 T145Q66-K70 WeakPolarHBondContact O-CG 3.33Å; Q66-K70 PolarHBondContact O-N 3.34Å; S67-K70 WeakPolarHBondContact O-CB 3.27Å; S67-K70 PolarHBondContact O-N 3.1Å; W68-K70 PolarHBondContact O-N 3.31Å; W68-K70 VanDerWaalsContact O-N 3.15Å; K70-C72 PolarHBondContact O-N 2.94Å; K70-T145 WeakPolarHBondContact CA-OG1 3.5Å; K70-T145 WeakPolarHBondContact CG-OG1 3.44Å; K70-T145 PolarHBondContact N-OG1 3.08Å
71K95.5Very high94.5Very high80 Ų8057.6 Ų57.635%0.34831%0.314SS..THydrogen-bonded Turntrans-65.6-21.8174.3-64.2-178.7171.6-167.50112.5W68 S69 N73 E76 E78W68-K71 VanDerWaalsContact O-CB 3.3Å; W68-K71 WeakPolarHBondContact O-CB 3.33Å; W68-K71 WeakPolarHBondContact O-CG 3.49Å; W68-K71 PolarHBondContact O-N 3.41Å; W68-K71 VanDerWaalsContact O-N 3.08Å; S69-K71 PolarHBondContact O-N 3.05Å; K71-N73 PolarHBondContact O-N 3.13Å; K71-N73 VanDerWaalsContact O-N 3.11Å; K71-E76 HydrophobicContact CD-CB 4.41Å; K71-E76 HydrophobicContact CD-CG 3.63Å; K71-E76 IonicContact NZ-OE1 2.58Å; K71-E76 PolarHBondContact NZ-OE1 3.42Å; K71-E78 IonicContact NZ-OE2 2.86Å; K71-E78 PolarHBondContact NZ-OE2 3.33Å
72C95.9Very high94.4Very high22 Ų2263.2 Ų63.215%0.14934%0.344CS..  trans54.328.1-177.1-71.50000113.9S69 K70 C147 Q149 Y150S69-C72 PolarHBondContact O-N 3.13Å; S69-C72 VanDerWaalsContact O-N 3.08Å; K70-C72 PolarHBondContact O-N 2.94Å; C72-C147 WeakPolarHBondContact CA-SG 3.19Å; C72-C147 HydrophobicContact CB-CB 3.62Å; C72-C147 WeakPolarHBondContact CB-SG 3.14Å; C72-C147 VanDerWaalsContact SG-CA 3.51Å; C72-C147 WeakPolarHBondContact SG-CB 3.36Å; C72-C147 CovalentContact SG-SG 2.03Å; C72-C147 PolarHBondContact SG-SG 3.31Å; C72-Q149 PolarHBondContact O-NE2 3.47Å; C72-Y150 WeakPolarHBondContact O-CE2 3.31Å; C72-Y150 PolarHBondContact O-OH 2.9Å
73N95.6Very high94.4Very high52 Ų5263.3 Ų63.328%0.27834%0.343SS..  trans-125.9103.8176.2178.717.9000109.3K71 Y75 E76K71-N73 PolarHBondContact O-N 3.13Å; K71-N73 VanDerWaalsContact O-N 3.11Å; N73-Y75 PolarHBondContact O-N 3.32Å; N73-Y75 PolarHBondContact OD1-N 3.27Å; N73-Y75 VanDerWaalsContact OD1-N 3.15Å; N73-E76 HydrophobicContact CB-CB 4.23Å; N73-E76 PolarHBondContact ND2-N 3.45Å; N73-E76 PolarHBondContact ND2-OE2 3.14Å; N73-E76 VanDerWaalsContact O-CB 3.29Å; N73-E76 WeakPolarHBondContact O-CB 3.39Å; N73-E76 PolarHBondContact O-N 3.06Å
74P91Very high94.3Very high20 Ų2062.8 Ų62.813%0.1335%0.345CS..THydrogen-bonded Turntrans-67.5-19.5179.228.8-34.6000112.6E76 I95 Y150 L157P74-E76 VanDerWaalsContact C-N 3.32Å; P74-I95 HydrophobicContact CB-CD1 4.49Å; P74-I95 HydrophobicContact CB-CG1 4.23Å; P74-I95 HydrophobicContact CG-CD1 4.26Å; P74-I95 HydrophobicContact CG-CG1 3.9Å; P74-Y150 WeakPolarHBondContact CD-OH 3.44Å; P74-L157 HydrophobicContact CB-CD1 3.83Å
75Y90.1Very high94.3Very high187 Ų18768.1 Ų68.173%0.73336%0.364SS*.THydrogen-bonded Turntrans-95.417178.2-49.6-70.1000112.3N73 E77N73-Y75 PolarHBondContact O-N 3.32Å; N73-Y75 PolarHBondContact OD1-N 3.27Å; N73-Y75 VanDerWaalsContact OD1-N 3.15Å; Y75-E77 PolarHBondContact O-N 3.41Å; Y75-E77 VanDerWaalsContact O-N 3.13Å
76E90Very high94.3Very high51 Ų5170 Ų7024%0.23837%0.371CS..  trans-67.9110.9177.2177.671.9-17200110.4W68 K71 N73 P74 E78 R91W68-E76 HydrophobicContact CZ2-CB 3.7Å; W68-E76 HydrophobicContact CZ2-CG 4.43Å; K71-E76 HydrophobicContact CD-CB 4.41Å; K71-E76 HydrophobicContact CD-CG 3.63Å; K71-E76 IonicContact NZ-OE1 2.58Å; K71-E76 PolarHBondContact NZ-OE1 3.42Å; N73-E76 HydrophobicContact CB-CB 4.23Å; N73-E76 PolarHBondContact ND2-N 3.45Å; N73-E76 PolarHBondContact ND2-OE2 3.14Å; N73-E76 VanDerWaalsContact O-CB 3.29Å; N73-E76 WeakPolarHBondContact O-CB 3.39Å; N73-E76 PolarHBondContact O-N 3.06Å; P74-E76 VanDerWaalsContact C-N 3.32Å; E76-E78 HydrophobicContact CG-CB 4.25Å; E76-E78 PolarHBondContact O-N 2.97Å; E76-R91 PolarHBondContact O-NH2 3.13Å
77E88.5Confident94.3Very high178 Ų17875.5 Ų75.583%0.83240%0.401SS*.  trans-91.510.1-176-67.7178.9-173.400114.1Y75 P79Y75-E77 PolarHBondContact O-N 3.41Å; Y75-E77 VanDerWaalsContact O-N 3.13Å; E77-P79 WeakPolarHBondContact O-CD 3.42Å
78E90.3Very high94.3Very high109 Ų10973.5 Ų73.551%0.50939%0.387SS..  trans-52.9127.6178-173.1-177.7-158.200110.4K71 E76 I80 R91K71-E78 IonicContact NZ-OE2 2.86Å; K71-E78 PolarHBondContact NZ-OE2 3.33Å; E76-E78 HydrophobicContact CG-CB 4.25Å; E76-E78 PolarHBondContact O-N 2.97Å; E78-I80 PolarHBondContact O-N 2.86Å; E78-R91 PolarHBondContact O-NH1 2.98Å
79P91.5Very high94.4Very high114 Ų11473.6 Ų73.674%0.7439%0.388SS*.  trans-55.2132.1174.9-25.133.9000110.8E77 G81E77-P79 WeakPolarHBondContact O-CD 3.42Å; P79-G81 VanDerWaalsContact C-N 3.29Å; P79-G81 PolarHBondContact O-N 2.94Å
80I93.6Very high94.4Very high46 Ų4674 Ų7424%0.23639%0.392CS..  trans-64-36.4-176.9-62.1164.2000111.7E78 V83 V89 R91 Y161E78-I80 PolarHBondContact O-N 2.86Å; I80-V83 HydrophobicContact CG2-CG2 3.97Å; I80-V89 WeakPolarHBondContact CD1-O 3.36Å; I80-V89 HydrophobicContact CG2-CB 3.76Å; I80-V89 HydrophobicContact CG2-CG1 3.77Å; I80-R91 HydrophobicContact CD1-CB 3.56Å; I80-R91 HydrophobicContact CG1-CB 4.38Å; I80-Y161 HydrophobicContact CG1-CE1 4.42Å; I80-Y161 HydrophobicContact CG2-CD1 4.09Å; I80-Y161 HydrophobicContact CG2-CE1 3.54Å
81G92Very high94.5Very high48 Ų4871.8 Ų71.850%0.49538%0.381SS..  trans64.3-147.1-173.200000112.2P79P79-G81 VanDerWaalsContact C-N 3.29Å; P79-G81 PolarHBondContact O-N 2.94Å
82N95.8Very high94.6Very high119 Ų11968.2 Ų68.264%0.63637%0.365SS*.  trans-91.4145.8174.2-62.6-15.1000109.8W86 N87N82-W86 CarbonylContact C-O 3.29Å; N82-W86 VanDerWaalsContact CA-O 3.29Å; N82-W86 WeakPolarHBondContact CA-O 3.27Å; N82-W86 WeakPolarHBondContact CB-O 3.46Å; N82-N87 WeakPolarHBondContact OD1-CA 3.22Å
83V97.4Very high94.6Very high12 Ų1268.6 Ų68.67%0.07337%0.369CS..BIsolated β-bridgetrans-124108.1173.7177.50000108.4E60 L61 A64 I80 K85 W86 V89 Y161E60-V83 HydrophobicContact CB-CG1 4.37Å; E60-V83 VanDerWaalsContact O-CG1 3.24Å; E60-V83 WeakPolarHBondContact O-CG1 3.36Å; L61-V83 HydrophobicContact CD2-CB 4.11Å; L61-V83 HydrophobicContact CD2-CG1 4Å; A64-V83 HydrophobicContact CB-CB 4.37Å; A64-V83 HydrophobicContact CB-CG1 3.48Å; A64-V83 VanDerWaalsContact CB-CG1 3.48Å; A64-V83 HydrophobicContact CB-CG2 3.92Å; I80-V83 HydrophobicContact CG2-CG2 3.97Å; V83-K85 PolarHBondContact O-N 3.2Å; V83-W86 PolarHBondContact N-O 3.23Å; V83-W86 WeakPolarHBondContact O-CB 3.32Å; V83-W86 VanDerWaalsContact O-CD1 3.29Å; V83-W86 PolarHBondContact O-N 2.85Å; V83-V89 HydrophobicContact CB-CG2 4.09Å; V83-V89 HydrophobicContact CG2-CB 4.45Å; V83-V89 HydrophobicContact CG2-CG1 4.23Å; V83-V89 HydrophobicContact CG2-CG2 4.15Å; V83-Y161 HydrophobicContact CG2-CD1 4.01Å; V83-Y161 HydrophobicContact CG2-CE1 4.11Å
84G95.7Very high94.7Very high55 Ų5566.8 Ų66.857%0.56736%0.359SS*.THydrogen-bonded Turntrans55.7-123.5-176.300000111.6E60 W86E60-G84 WeakPolarHBondContact OE1-CA 3.41Å; E60-G84 WeakPolarHBondContact OE2-CA 3.19Å; G84-W86 VanDerWaalsContact C-N 3.29Å; G84-W86 PolarHBondContact O-N 3.01Å
85K96.6Very high95Very high135 Ų13567.6 Ų67.659%0.58736%0.362SS*.THydrogen-bonded Turntrans-76-8.9176.273.8-159.6176.4-154.80114.7D58 E60 V83D58-K85 WeakPolarHBondContact OD2-CE 3.18Å; D58-K85 IonicContact OD2-NZ 2.81Å; D58-K85 PolarHBondContact OD2-NZ 3.22Å; E60-K85 WeakPolarHBondContact OE2-CG 3.26Å; E60-K85 PolarHBondContact OE2-N 3.29Å; V83-K85 PolarHBondContact O-N 3.2Å
86W98Very high95.3Very high39 Ų3960.6 Ų60.615%0.14834%0.336CS..BIsolated β-bridgetrans-93.6127.2-173.4-50.9111.7000112.5D58 L61 N82 V83 G84 V89 Y139D58-W86 HydrophobicContact CB-CZ2 4.47Å; D58-W86 PolarHBondContact OD1-NE1 3.29Å; D58-W86 WeakPolarHBondContact OD2-CZ2 3.23Å; D58-W86 PolarHBondContact OD2-NE1 3.35Å; L61-W86 HydrophobicContact CD2-CB 4.43Å; L61-W86 HydrophobicContact CD2-CG 4.11Å; N82-W86 CarbonylContact C-O 3.29Å; N82-W86 VanDerWaalsContact CA-O 3.29Å; N82-W86 WeakPolarHBondContact CA-O 3.27Å; N82-W86 WeakPolarHBondContact CB-O 3.46Å; V83-W86 PolarHBondContact N-O 3.23Å; V83-W86 WeakPolarHBondContact O-CB 3.32Å; V83-W86 VanDerWaalsContact O-CD1 3.29Å; V83-W86 PolarHBondContact O-N 2.85Å; G84-W86 VanDerWaalsContact C-N 3.29Å; G84-W86 PolarHBondContact O-N 3.01Å; W86-V89 HydrophobicContact CB-CG2 3.61Å; W86-Y139 HydrophobicContact CH2-CD1 4.12Å; W86-Y139 AromaticContact CH2-CD2 3.12Å; W86-Y139 HydrophobicContact CH2-CD2 3.12Å; W86-Y139 HydrophobicContact CH2-CE1 4.18Å; W86-Y139 AromaticContact CH2-CE2 3.21Å; W86-Y139 HydrophobicContact CH2-CE2 3.21Å; W86-Y139 AromaticContact CH2-CG 3.62Å; W86-Y139 HydrophobicContact CH2-CG 3.62Å; W86-Y139 AromaticContact CH2-CZ 3.75Å; W86-Y139 AromaticContact CZ2-CD1 3.91Å; W86-Y139 HydrophobicContact CZ2-CD1 3.91Å; W86-Y139 AromaticContact CZ2-CD2 3.57Å; W86-Y139 HydrophobicContact CZ2-CD2 3.57Å; W86-Y139 HydrophobicContact CZ2-CE1 4.3Å; W86-Y139 AromaticContact CZ2-CE2 3.99Å; W86-Y139 HydrophobicContact CZ2-CE2 3.99Å; W86-Y139 AromaticContact CZ2-CG 3.53Å; W86-Y139 HydrophobicContact CZ2-CG 3.53Å; W86-Y139 AromaticContact CZ3-CD2 3.76Å; W86-Y139 HydrophobicContact CZ3-CD2 3.76Å; W86-Y139 AromaticContact CZ3-CE2 3.89Å; W86-Y139 HydrophobicContact CZ3-CE2 3.89Å
87N96.7Very high95.5Very high130 Ų13060 Ų6070%0.69534%0.338SS*.SBendtrans-105.9-1.3-178.566.3-2.5000114.6N82N82-N87 WeakPolarHBondContact OD1-CA 3.22Å
88S97Very high95.9Very high35 Ų3557.5 Ų57.525%0.24533%0.326CS..SBendtrans-141.282.8-176.6178.80000109.1P164 K165S88-P164 CarbonylContact O-C 3.56Å; S88-P164 VanDerWaalsContact O-CA 3.25Å; S88-P164 WeakPolarHBondContact O-CA 3.44Å; S88-K165 PolarHBondContact O-N 3.19Å; S88-K165 WeakPolarHBondContact OG-CG 3.46Å
89V98.4Very high96.2Very high9 Ų952.9 Ų52.96%0.05531%0.305CS..  trans-112.2132.1-170.9-176.50000111.1L61 I80 V83 W86 Y161 Y162 K165L61-V89 HydrophobicContact CD2-CG1 3.85Å; L61-V89 HydrophobicContact CD2-CG2 4.03Å; I80-V89 WeakPolarHBondContact CD1-O 3.36Å; I80-V89 HydrophobicContact CG2-CB 3.76Å; I80-V89 HydrophobicContact CG2-CG1 3.77Å; V83-V89 HydrophobicContact CB-CG2 4.09Å; V83-V89 HydrophobicContact CG2-CB 4.45Å; V83-V89 HydrophobicContact CG2-CG1 4.23Å; V83-V89 HydrophobicContact CG2-CG2 4.15Å; W86-V89 HydrophobicContact CB-CG2 3.61Å; V89-Y161 HydrophobicContact CG1-CD1 3.59Å; V89-Y161 HydrophobicContact CG1-CE1 4.39Å; V89-Y161 HydrophobicContact CG1-CG 4.11Å; V89-Y162 CarbonylContact C-O 3.59Å; V89-Y162 VanDerWaalsContact CA-O 3.27Å; V89-Y162 WeakPolarHBondContact CA-O 3.48Å; V89-K165 VanDerWaalsContact C-CB 3.46Å
90G97.6Very high96.5Very high8 Ų848.9 Ų48.98%0.08228%0.282CS..EExtended strand (participates in β ladder)trans-103.3160.617300000110.7Y161 Y162 K165G90-Y161 CarbonylContact O-C 3.58Å; G90-Y161 VanDerWaalsContact O-CA 3.27Å; G90-Y161 WeakPolarHBondContact O-CA 3.24Å; G90-Y162 PolarHBondContact N-O 2.69Å; G90-Y162 PolarHBondContact O-N 3Å; G90-K165 VanDerWaalsContact N-CB 3.27Å
91R97.5Very high96.7Very high58 Ų5847.5 Ų47.522%0.21928%0.278CS..EExtended strand (participates in β ladder)trans-134.6131.1177.8178.3178.871-1391.1110.3W68 E76 E78 I80 C160 Y161W68-R91 VanDerWaalsContact CE2-CZ 3.47Å; W68-R91 VanDerWaalsContact CZ2-CZ 3.49Å; W68-R91 VanDerWaalsContact CZ2-NE 3.34Å; E76-R91 PolarHBondContact O-NH2 3.13Å; E78-R91 PolarHBondContact O-NH1 2.98Å; I80-R91 HydrophobicContact CD1-CB 3.56Å; I80-R91 HydrophobicContact CG1-CB 4.38Å; R91-C160 WeakPolarHBondContact CA-O 3.48Å; R91-Y161 HydrophobicContact CB-CD2 4.09Å; R91-Y161 HydrophobicContact CB-CE2 3.88Å; R91-Y161 HydrophobicContact CG-CD2 3.86Å; R91-Y161 HydrophobicContact CG-CE2 3.45Å; R91-Y161 VanDerWaalsContact CG-CE2 3.45Å
92N97.6Very high97Very high5 Ų545.2 Ų45.23%0.02726%0.255CS..EExtended strand (participates in β ladder)trans-107.3142.8158.5-68.3-16.3000108.8W106 S128 A159 C160 Y162N92-W106 HydrophobicContact CB-CD2 3.7Å; N92-W106 VanDerWaalsContact CB-CE2 3.5Å; N92-W106 HydrophobicContact CB-CE3 3.92Å; N92-W106 HydrophobicContact CB-CG 4.35Å; N92-W106 HydrophobicContact CB-CH2 3.8Å; N92-W106 HydrophobicContact CB-CZ2 3.57Å; N92-W106 HydrophobicContact CB-CZ3 3.96Å; N92-S128 PolarHBondContact ND2-O 2.71Å; N92-S128 VanDerWaalsContact ND2-O 3.1Å; N92-S128 WeakPolarHBondContact OD1-CA 3.25Å; N92-S128 WeakPolarHBondContact OD1-CB 3.5Å; N92-S128 PolarHBondContact OD1-OG 3.11Å; N92-A159 CarbonylContact O-C 3.52Å; N92-A159 VanDerWaalsContact O-CA 3.26Å; N92-A159 WeakPolarHBondContact O-CA 3.32Å; N92-C160 PolarHBondContact N-O 3.49Å; N92-C160 PolarHBondContact O-N 3.03Å; N92-Y162 HydrophobicContact CB-CE2 3.8Å; N92-Y162 PolarHBondContact ND2-OH 3.41Å
93S97Very high97.1Very high31 Ų3139.5 Ų39.522%0.21722%0.224CC..EExtended strand (participates in β ladder)trans-149143.8177.252.90000112W68 I158W68-S93 VanDerWaalsContact CH2-OG 3.29Å; W68-S93 WeakPolarHBondContact CH2-OG 3.43Å; S93-I158 CarbonylContact C-O 3.56Å; S93-I158 VanDerWaalsContact CA-O 3.24Å; S93-I158 WeakPolarHBondContact CA-O 3.22Å
94V96.3Very high97.2Very high14 Ų1440.9 Ų40.99%0.08524%0.237CC..EExtended strand (participates in β ladder)trans-155.4150.1178.466.10000110.8Q96 A102 Y105 W106 I158V94-Q96 HydrophobicContact CG1-CB 3.97Å; V94-A102 HydrophobicContact CG1-CB 3.59Å; V94-Y105 HydrophobicContact CB-CD1 4.21Å; V94-Y105 HydrophobicContact CB-CE1 4.41Å; V94-Y105 HydrophobicContact CG2-CD1 3.66Å; V94-Y105 HydrophobicContact CG2-CE1 3.71Å; V94-Y105 HydrophobicContact CG2-CG 4.17Å; V94-W106 HydrophobicContact CB-CZ2 4.29Å; V94-W106 HydrophobicContact CG1-CZ2 3.75Å; V94-I158 PolarHBondContact N-O 3.22Å; V94-I158 PolarHBondContact O-N 2.77Å
95I97.1Very high97.2Very high37 Ų3743.7 Ų43.719%0.1923%0.231CC..EExtended strand (participates in β ladder)trans-85.2117.3164.8-58.8-63.5000108.1P74 Y150 S154 M156 L157P74-I95 HydrophobicContact CB-CD1 4.49Å; P74-I95 HydrophobicContact CB-CG1 4.23Å; P74-I95 HydrophobicContact CG-CD1 4.26Å; P74-I95 HydrophobicContact CG-CG1 3.9Å; I95-Y150 HydrophobicContact CB-CD1 4.49Å; I95-Y150 HydrophobicContact CD1-CD1 4.15Å; I95-Y150 HydrophobicContact CD1-CD2 3.61Å; I95-Y150 HydrophobicContact CD1-CE1 3.95Å; I95-Y150 HydrophobicContact CD1-CE2 3.36Å; I95-Y150 HydrophobicContact CD1-CG 4Å; I95-Y150 HydrophobicContact CG1-CD1 3.95Å; I95-Y150 HydrophobicContact CG1-CD2 4.32Å; I95-Y150 HydrophobicContact CG1-CE1 3.72Å; I95-Y150 HydrophobicContact CG1-CE2 4.1Å; I95-Y150 HydrophobicContact CG1-CG 4.25Å; I95-Y150 HydrophobicContact CG2-CD1 3.91Å; I95-Y150 HydrophobicContact CG2-CD2 4.46Å; I95-Y150 HydrophobicContact CG2-CG 3.88Å; I95-S154 WeakPolarHBondContact CG2-O 3.28Å; I95-M156 WeakPolarHBondContact CA-O 3.4Å; I95-L157 HydrophobicContact CD1-CB 3.72Å; I95-L157 HydrophobicContact CD1-CD1 3.79Å; I95-L157 HydrophobicContact CD1-CG 4.28Å
96Q96.2Very high97.3Very high39 Ų3937.4 Ų37.418%0.18220%0.204CC..EExtended strand (participates in β ladder)trans-151.5165.7-173.3-178.157.7-7700110.4V94 E98 G101 A102 M156 I158V94-Q96 HydrophobicContact CG1-CB 3.97Å; Q96-E98 WeakPolarHBondContact CG-O 3.48Å; Q96-G101 PolarHBondContact NE2-O 3.08Å; Q96-A102 HydrophobicContact CB-CB 4.37Å; Q96-A102 HydrophobicContact CG-CB 4.21Å; Q96-M156 PolarHBondContact N-O 3.47Å; Q96-M156 VanDerWaalsContact O-CB 3.29Å; Q96-M156 WeakPolarHBondContact O-CB 3.24Å; Q96-M156 PolarHBondContact O-N 2.86Å; Q96-M156 VanDerWaalsContact O-N 3.08Å; Q96-I158 HydrophobicContact CB-CD1 4.14Å
97S94.6Very high97.3Very high40 Ų4035.9 Ų35.928%0.2820%0.199SC..SBendtrans-93.3-25178.557.80000114.1P153S97-P153 WeakPolarHBondContact CB-O 3.37Å
98E96.4Very high97.3Very high124 Ų12435.3 Ų35.358%0.57919%0.192SC*.  trans-133142.2-171.2-65.4179-176.400111.8Q96 G101 A102Q96-E98 WeakPolarHBondContact CG-O 3.48Å; E98-G101 PolarHBondContact O-N 2.89Å; E98-A102 PolarHBondContact O-N 2.97Å
99L97.7Very high97.3Very high13 Ų1335.1 Ų35.17%0.06819%0.187CC..Hα-helixtrans-62-47.4178.6-60.6-176.5000112.2M18 E22 I26 G101 A102 F144 M156 I158M18-L99 HydrophobicContact CE-CD1 4.26Å; M18-L99 HydrophobicContact CE-CD2 3.71Å; E22-L99 HydrophobicContact CB-CD1 3.52Å; E22-L99 HydrophobicContact CG-CD1 3.71Å; I26-L99 HydrophobicContact CB-CB 4.41Å; I26-L99 HydrophobicContact CD1-CB 4.32Å; L99-G101 VanDerWaalsContact C-N 3.32Å; L99-G101 PolarHBondContact O-N 2.75Å; L99-A102 WeakPolarHBondContact O-CB 3.46Å; L99-A102 PolarHBondContact O-N 3.15Å; L99-F144 HydrophobicContact CD2-CD1 3.95Å; L99-F144 HydrophobicContact CD2-CE1 4.45Å; L99-F144 HydrophobicContact CD2-CG 4.38Å; L99-M156 HydrophobicContact CD2-CE 3.72Å; L99-M156 HydrophobicContact CG-CE 4.42Å; L99-I158 HydrophobicContact CD2-CD1 3.8Å; L99-I158 HydrophobicContact CD2-CG1 4.08Å; L99-I158 HydrophobicContact CD2-CG2 4.38Å
100A98.1Very high97.2Very high30 Ų3036.1 Ų36.125%0.24819%0.194CC..Hα-helixtrans-63.6-39.6174.800000111.5V29 A102 V103 A104V29-A100 HydrophobicContact CG2-CB 3.94Å; A100-A102 PolarHBondContact O-N 3.5Å; A100-V103 PolarHBondContact O-N 3.29Å; A100-A104 PolarHBondContact O-N 2.9Å
101G97.6Very high97Very high16 Ų1642.1 Ų42.117%0.16523%0.225CC..Hα-helixtrans-61-29.117600000113.7Q96 E98 L99 Y105Q96-G101 PolarHBondContact NE2-O 3.08Å; E98-G101 PolarHBondContact O-N 2.89Å; L99-G101 VanDerWaalsContact C-N 3.32Å; L99-G101 PolarHBondContact O-N 2.75Å; G101-Y105 VanDerWaalsContact O-CB 3.3Å; G101-Y105 WeakPolarHBondContact O-CB 3.42Å; G101-Y105 PolarHBondContact O-N 2.93Å
102A98.2Very high96.9Very high0 Ų041.3 Ų41.30%022%0.224CC..Hα-helixtrans-69.2-43.9175.400000111.6V94 Q96 E98 L99 A100 Y105 W106 I158V94-A102 HydrophobicContact CG1-CB 3.59Å; Q96-A102 HydrophobicContact CB-CB 4.37Å; Q96-A102 HydrophobicContact CG-CB 4.21Å; E98-A102 PolarHBondContact O-N 2.97Å; L99-A102 WeakPolarHBondContact O-CB 3.46Å; L99-A102 PolarHBondContact O-N 3.15Å; A100-A102 PolarHBondContact O-N 3.5Å; A102-Y105 PolarHBondContact O-N 3.23Å; A102-W106 HydrophobicContact CB-CH2 4.3Å; A102-W106 HydrophobicContact CB-CZ2 4.47Å; A102-W106 VanDerWaalsContact O-CD2 3.25Å; A102-W106 PolarHBondContact O-N 3.28Å; A102-W106 VanDerWaalsContact O-N 3.13Å; A102-I158 HydrophobicContact CB-CB 4.17Å; A102-I158 HydrophobicContact CB-CD1 3.82Å; A102-I158 HydrophobicContact CB-CG2 3.94Å
103V98.7Very high96.8Very high0 Ų042 Ų420%023%0.226CC..Hα-helixtrans-66.2-44176.7-170.90000110.5I26 V29 H30 A100 Y105 W106 M107 I132I26-V103 HydrophobicContact CD1-CG2 4.2Å; I26-V103 HydrophobicContact CG1-CG2 3.64Å; V29-V103 HydrophobicContact CB-CB 4.48Å; V29-V103 HydrophobicContact CG1-CB 3.77Å; V29-V103 HydrophobicContact CG1-CG1 3.85Å; V29-V103 HydrophobicContact CG1-CG2 4.33Å; H30-V103 VanDerWaalsContact CE1-CG2 3.41Å; H30-V103 WeakPolarHBondContact CE1-CG2 3.5Å; A100-V103 PolarHBondContact O-N 3.29Å; V103-Y105 VanDerWaalsContact C-N 3.33Å; V103-Y105 PolarHBondContact O-N 3.26Å; V103-W106 HydrophobicContact CG2-CZ3 4.45Å; V103-W106 PolarHBondContact O-N 2.95Å; V103-M107 HydrophobicContact CG1-CG 4.39Å; V103-M107 WeakPolarHBondContact O-CB 3.49Å; V103-M107 VanDerWaalsContact O-CG 3.24Å; V103-M107 WeakPolarHBondContact O-CG 3.12Å; V103-M107 PolarHBondContact O-N 3.41Å; V103-I132 HydrophobicContact CG1-CD1 4.15Å
104A97.9Very high96.8Very high41 Ų4145.5 Ų45.534%0.33924%0.238SC..Hα-helixtrans-57.7-46175.900000111.6A100 W106 M107 E108A100-A104 PolarHBondContact O-N 2.9Å; A104-W106 PolarHBondContact O-N 2.98Å; A104-M107 CarbonylContact O-C 3.6Å; A104-M107 WeakPolarHBondContact O-CA 3.3Å; A104-M107 WeakPolarHBondContact O-CB 3.29Å; A104-M107 PolarHBondContact O-N 3.2Å; A104-E108 PolarHBondContact O-N 3.33Å
105Y97.2Very high96.7Very high114 Ų11445.5 Ų45.545%0.44724%0.237SC..Hα-helixtrans-56.3-49176174.7-90.5000112.2V94 G101 A102 V103 M107 E108V94-Y105 HydrophobicContact CB-CD1 4.21Å; V94-Y105 HydrophobicContact CB-CE1 4.41Å; V94-Y105 HydrophobicContact CG2-CD1 3.66Å; V94-Y105 HydrophobicContact CG2-CE1 3.71Å; V94-Y105 HydrophobicContact CG2-CG 4.17Å; G101-Y105 VanDerWaalsContact O-CB 3.3Å; G101-Y105 WeakPolarHBondContact O-CB 3.42Å; G101-Y105 PolarHBondContact O-N 2.93Å; A102-Y105 PolarHBondContact O-N 3.23Å; V103-Y105 VanDerWaalsContact C-N 3.33Å; V103-Y105 PolarHBondContact O-N 3.26Å; Y105-M107 PolarHBondContact O-N 2.8Å; Y105-E108 WeakPolarHBondContact O-CB 3.33Å; Y105-E108 PolarHBondContact O-N 3.16Å
106W97.9Very high96.5Very high2 Ų250.3 Ų50.31%0.00826%0.263CS..Hα-helixtrans-63.7-31.7176.5-63.2-38.9000112.6N92 V94 A102 V103 A104 E108 E109 Y129 I132 I158 C160N92-W106 HydrophobicContact CB-CD2 3.7Å; N92-W106 VanDerWaalsContact CB-CE2 3.5Å; N92-W106 HydrophobicContact CB-CE3 3.92Å; N92-W106 HydrophobicContact CB-CG 4.35Å; N92-W106 HydrophobicContact CB-CH2 3.8Å; N92-W106 HydrophobicContact CB-CZ2 3.57Å; N92-W106 HydrophobicContact CB-CZ3 3.96Å; V94-W106 HydrophobicContact CB-CZ2 4.29Å; V94-W106 HydrophobicContact CG1-CZ2 3.75Å; A102-W106 HydrophobicContact CB-CH2 4.3Å; A102-W106 HydrophobicContact CB-CZ2 4.47Å; A102-W106 VanDerWaalsContact O-CD2 3.25Å; A102-W106 PolarHBondContact O-N 3.28Å; A102-W106 VanDerWaalsContact O-N 3.13Å; V103-W106 HydrophobicContact CG2-CZ3 4.45Å; V103-W106 PolarHBondContact O-N 2.95Å; A104-W106 PolarHBondContact O-N 2.98Å; W106-E108 VanDerWaalsContact C-N 3.34Å; W106-E109 WeakPolarHBondContact O-CB 3.13Å; W106-E109 PolarHBondContact O-N 3.41Å; W106-Y129 WeakPolarHBondContact O-CB 3.34Å; W106-Y129 PolarHBondContact O-N 3.08Å; W106-I132 HydrophobicContact CB-CD1 3.68Å; W106-I132 HydrophobicContact CE3-CD1 4.09Å; W106-I158 HydrophobicContact CH2-CG2 4.42Å; W106-C160 HydrophobicContact CH2-CB 4.11Å; W106-C160 HydrophobicContact CZ3-CB 4.1Å
107M97.8Very high96.4Very high8 Ų852.4 Ų52.44%0.03928%0.278CS..Hα-helixtrans-74.9-21.2178.3-71.4-62.4-54.400113.5H33 V103 A104 Y105 E109 S110 Y129 I132 V133H33-M107 HydrophobicContact CB-CE 3.81Å; H33-M107 HydrophobicContact CB-CG 4.23Å; H33-M107 HydrophobicContact CB-SD 4.02Å; V103-M107 HydrophobicContact CG1-CG 4.39Å; V103-M107 WeakPolarHBondContact O-CB 3.49Å; V103-M107 VanDerWaalsContact O-CG 3.24Å; V103-M107 WeakPolarHBondContact O-CG 3.12Å; V103-M107 PolarHBondContact O-N 3.41Å; A104-M107 CarbonylContact O-C 3.6Å; A104-M107 WeakPolarHBondContact O-CA 3.3Å; A104-M107 WeakPolarHBondContact O-CB 3.29Å; A104-M107 PolarHBondContact O-N 3.2Å; Y105-M107 PolarHBondContact O-N 2.8Å; M107-E109 PolarHBondContact O-N 3.05Å; M107-S110 VanDerWaalsContact O-CB 3.27Å; M107-S110 WeakPolarHBondContact O-CB 3.24Å; M107-S110 PolarHBondContact O-N 3.19Å; M107-S110 PolarHBondContact O-OG 3.08Å; M107-Y129 HydrophobicContact CE-CD2 3.68Å; M107-Y129 HydrophobicContact CE-CE2 3.86Å; M107-Y129 HydrophobicContact SD-CD2 3.88Å; M107-I132 HydrophobicContact CG-CD1 4.03Å; M107-I132 HydrophobicContact SD-CB 3.96Å; M107-I132 HydrophobicContact SD-CD1 3.83Å; M107-I132 HydrophobicContact SD-CG2 3.68Å; M107-V133 HydrophobicContact CE-CG1 3.9Å; M107-V133 HydrophobicContact SD-CG1 4.16Å
108E96.2Very high96.5Very high118 Ų11852.8 Ų52.855%0.55128%0.277SS*.Hα-helixtrans-61-25.2172.4-70.7177.9-17900112.3A104 Y105 W106 S110 N111A104-E108 PolarHBondContact O-N 3.33Å; Y105-E108 WeakPolarHBondContact O-CB 3.33Å; Y105-E108 PolarHBondContact O-N 3.16Å; W106-E108 VanDerWaalsContact C-N 3.34Å; E108-S110 PolarHBondContact O-N 3.44Å; E108-N111 WeakPolarHBondContact O-CB 3.24Å; E108-N111 PolarHBondContact O-N 2.92Å; E108-N111 PolarHBondContact O-ND2 3.02Å; E108-N111 VanDerWaalsContact O-ND2 3.1Å
109E96.6Very high96.4Very high31 Ų3149 Ų4915%0.14526%0.264CS..G310 helixtrans-59.8-18.4173.5-65.9176.8177.900112.7W106 M107 N111 I112 Y113 C126 N127 S128 Y129W106-E109 WeakPolarHBondContact O-CB 3.13Å; W106-E109 PolarHBondContact O-N 3.41Å; M107-E109 PolarHBondContact O-N 3.05Å; E109-N111 PolarHBondContact O-N 3.04Å; E109-I112 HydrophobicContact CB-CG1 4.45Å; E109-I112 WeakPolarHBondContact O-CG1 3.26Å; E109-I112 PolarHBondContact O-N 3.29Å; E109-I112 VanDerWaalsContact O-N 3.11Å; E109-Y113 PolarHBondContact O-N 3.24Å; E109-C126 HydrophobicContact CB-CB 4.08Å; E109-C126 WeakPolarHBondContact OE2-CA 3.46Å; E109-N127 PolarHBondContact OE2-N 3.14Å; E109-S128 WeakPolarHBondContact OE2-CA 3.47Å; E109-S128 VanDerWaalsContact OE2-CB 3.31Å; E109-S128 WeakPolarHBondContact OE2-CB 3.29Å; E109-S128 PolarHBondContact OE2-N 3.41Å; E109-Y129 PolarHBondContact OE2-N 3.33Å
110S96.1Very high96.2Very high30 Ų3050.3 Ų50.321%0.2127%0.274CS..G310 helixtrans-60.6-2617264.60000113.5R37 M107 E108 I112R37-S110 VanDerWaalsContact NH2-CB 3.32Å; R37-S110 PolarHBondContact NH2-OG 2.83Å; M107-S110 VanDerWaalsContact O-CB 3.27Å; M107-S110 WeakPolarHBondContact O-CB 3.24Å; M107-S110 PolarHBondContact O-N 3.19Å; M107-S110 PolarHBondContact O-OG 3.08Å; E108-S110 PolarHBondContact O-N 3.44Å; S110-I112 VanDerWaalsContact C-N 3.27Å; S110-I112 PolarHBondContact O-N 3.25Å
111N94.6Very high95.8Very high134 Ų13452.2 Ų52.272%0.71729%0.285SS*.G310 helixtrans-69.7-25.6176.9-64.5-48000112.8E108 E109E108-N111 WeakPolarHBondContact O-CB 3.24Å; E108-N111 PolarHBondContact O-N 2.92Å; E108-N111 PolarHBondContact O-ND2 3.02Å; E108-N111 VanDerWaalsContact O-ND2 3.1Å; E109-N111 PolarHBondContact O-N 3.04Å
112I94.6Very high94.9Very high40 Ų4053.4 Ų53.421%0.20529%0.292CS..THydrogen-bonded Turntrans-102.7-13179.660.8166.2000112.5E109 S110 C120 S121 S122 F124 C126E109-I112 HydrophobicContact CB-CG1 4.45Å; E109-I112 WeakPolarHBondContact O-CG1 3.26Å; E109-I112 PolarHBondContact O-N 3.29Å; E109-I112 VanDerWaalsContact O-N 3.11Å; S110-I112 VanDerWaalsContact C-N 3.27Å; S110-I112 PolarHBondContact O-N 3.25Å; I112-C120 CarbonylContact O-C 3.59Å; I112-C120 WeakPolarHBondContact O-CA 3.41Å; I112-S121 WeakPolarHBondContact CA-OG 3.48Å; I112-S121 WeakPolarHBondContact CB-OG 3.41Å; I112-S121 WeakPolarHBondContact O-CB 3.33Å; I112-S121 PolarHBondContact O-N 2.94Å; I112-S121 PolarHBondContact O-OG 2.97Å; I112-S122 VanDerWaalsContact CD1-OG 3.32Å; I112-S122 WeakPolarHBondContact CD1-OG 3.39Å; I112-F124 HydrophobicContact CD1-CB 4.06Å; I112-C126 HydrophobicContact CD1-CB 4.42Å; I112-C126 HydrophobicContact CG1-CB 4.34Å
113Y96.8Very high94Very high20 Ų2060.2 Ų60.28%0.07833%0.333CS..EExtended strand (participates in β ladder)trans-79.3131.7177.4-179-114.2000112.7E109 H115 D118 C126 Y129 K130 P170 P171E109-Y113 PolarHBondContact O-N 3.24Å; Y113-H115 HydrophobicContact CD1-CB 4.37Å; Y113-H115 VanDerWaalsContact CE1-CA 3.46Å; Y113-H115 HydrophobicContact CE1-CB 3.88Å; Y113-H115 AromaticContact CE1-ND1 3.78Å; Y113-D118 VanDerWaalsContact CE2-OD1 3.29Å; Y113-D118 WeakPolarHBondContact CE2-OD1 3.48Å; Y113-D118 PolarHBondContact OH-OD1 3.36Å; Y113-C126 HydrophobicContact CD2-CB 4.43Å; Y113-C126 WeakPolarHBondContact CD2-SG 3.25Å; Y113-Y129 HydrophobicContact CD1-CD1 4.1Å; Y113-Y129 AromaticContact CD1-CE1 3.39Å; Y113-Y129 HydrophobicContact CD1-CE1 3.39Å; Y113-Y129 AromaticContact CE1-CE1 3.99Å; Y113-Y129 HydrophobicContact CE1-CE1 3.99Å; Y113-Y129 HydrophobicContact CG-CD1 4.11Å; Y113-Y129 AromaticContact CG-CE1 3.87Å; Y113-Y129 HydrophobicContact CG-CE1 3.87Å; Y113-K130 HydrophobicContact CD2-CD 4.34Å; Y113-K130 HydrophobicContact CD2-CG 4.46Å; Y113-K130 HydrophobicContact CE2-CD 3.77Å; Y113-K130 HydrophobicContact CE2-CG 4.16Å; Y113-P170 WeakPolarHBondContact OH-CA 2.99Å; Y113-P171 HydrophobicContact CE1-CG 4.29Å; Y113-P171 WeakPolarHBondContact OH-CD 3.49Å
114K95.4Very high93.1Very high105 Ų10567.4 Ų67.446%0.45737%0.365SS..EExtended strand (participates in β ladder)trans-107.1105.6172.7-63.2179.9-179.4173.80109.7N116 T117 D118 S119K114-N116 PolarHBondContact O-N 3.49Å; K114-T117 WeakPolarHBondContact CB-OG1 2.92Å; K114-T117 PolarHBondContact O-N 2.82Å; K114-D118 WeakPolarHBondContact O-CA 3.41Å; K114-D118 PolarHBondContact O-N 3.44Å; K114-S119 WeakPolarHBondContact CB-O 3.38Å; K114-S119 PolarHBondContact N-O 2.99Å; K114-S119 PolarHBondContact O-N 2.93Å
115H95.5Very high92.7Very high14 Ų1471.9 Ų71.97%0.06538%0.379CS..THydrogen-bonded Turntrans-64-38.5-174.2-164.899.4000113.7V46 Y113 T117 Y172V46-H115 HydrophobicContact CB-CB 4.25Å; V46-H115 HydrophobicContact CG1-CB 4.31Å; V46-H115 HydrophobicContact CG2-CB 3.77Å; Y113-H115 HydrophobicContact CD1-CB 4.37Å; Y113-H115 VanDerWaalsContact CE1-CA 3.46Å; Y113-H115 HydrophobicContact CE1-CB 3.88Å; Y113-H115 AromaticContact CE1-ND1 3.78Å; H115-T117 VanDerWaalsContact C-N 3.34Å; H115-T117 PolarHBondContact O-N 3.17Å; H115-Y172 AromaticContact CE1-CD2 3.47Å; H115-Y172 VanDerWaalsContact CE1-CD2 3.47Å; H115-Y172 WeakPolarHBondContact CE1-CD2 3.35Å; H115-Y172 AromaticContact CE1-CE2 3.39Å; H115-Y172 WeakPolarHBondContact CE1-CE2 3.46Å; H115-Y172 AromaticContact CE1-CZ 3.91Å; H115-Y172 PolarHBondContact CE1-O 3.21Å; H115-Y172 AromaticContact ND1-CE2 3.96Å; H115-Y172 PolarHBondContact NE2-O 2.88Å
116N93.3Very high92.7Very high138 Ų13866.5 Ų66.574%0.73836%0.358SS*.THydrogen-bonded Turntrans-69.7-27.7-178.364.4-29.1000113.9K114K114-N116 PolarHBondContact O-N 3.49Å
117T94.4Very high92.6Very high82 Ų8269.3 Ų69.350%0.50337%0.373SS..THydrogen-bonded Turntrans-108.7-0.6-179.855.90000113.1K114 H115 S119K114-T117 WeakPolarHBondContact CB-OG1 2.92Å; K114-T117 PolarHBondContact O-N 2.82Å; H115-T117 VanDerWaalsContact C-N 3.34Å; H115-T117 PolarHBondContact O-N 3.17Å; T117-S119 VanDerWaalsContact C-N 3.28Å; T117-S119 PolarHBondContact O-N 3.1Å; T117-S119 PolarHBondContact OG1-OG 3.35Å
118D95Very high92.5Very high49 Ų4969.9 Ų69.926%0.26238%0.378SS..THydrogen-bonded Turntrans44.649.9-171.2-169.838.9000113.4Y113 K114 K130 G169 P170Y113-D118 VanDerWaalsContact CE2-OD1 3.29Å; Y113-D118 WeakPolarHBondContact CE2-OD1 3.48Å; Y113-D118 PolarHBondContact OH-OD1 3.36Å; K114-D118 WeakPolarHBondContact O-CA 3.41Å; K114-D118 PolarHBondContact O-N 3.44Å; D118-K130 WeakPolarHBondContact OD1-CE 3.29Å; D118-K130 IonicContact OD1-NZ 2.74Å; D118-K130 PolarHBondContact OD1-NZ 2.04Å; D118-K130 IonicContact OD2-NZ 3.25Å; D118-K130 PolarHBondContact OD2-NZ 2.76Å; D118-G169 WeakPolarHBondContact OD2-CA 3.31Å; D118-G169 PolarHBondContact OD2-N 3.35Å; D118-P170 HydrophobicContact CB-CG 4.32Å
119S94.8Very high92.6Very high43 Ų4364.6 Ų64.630%0.30135%0.353SS..EExtended strand (participates in β ladder)trans-134.1145.3-174.567.20000112.3K114 T117K114-S119 WeakPolarHBondContact CB-O 3.38Å; K114-S119 PolarHBondContact N-O 2.99Å; K114-S119 PolarHBondContact O-N 2.93Å; T117-S119 VanDerWaalsContact C-N 3.28Å; T117-S119 PolarHBondContact O-N 3.1Å; T117-S119 PolarHBondContact OG1-OG 3.35Å
120C94.6Very high92.7Very high42 Ų4263.7 Ų63.728%0.28435%0.348SS..EExtended strand (participates in β ladder)trans-86.2136.1167.9-360000109.4I112 S122 F124 C126I112-C120 CarbonylContact O-C 3.59Å; I112-C120 WeakPolarHBondContact O-CA 3.41Å; C120-S122 VanDerWaalsContact C-N 3.31Å; C120-S122 PolarHBondContact O-N 3.06Å; C120-F124 WeakPolarHBondContact CB-O 3.26Å; C120-C126 HydrophobicContact CB-CB 3.89Å; C120-C126 WeakPolarHBondContact CB-SG 3.11Å; C120-C126 WeakPolarHBondContact SG-CB 3.29Å; C120-C126 PolarHBondContact SG-N 3.26Å; C120-C126 CovalentContact SG-SG 2.04Å; C120-C126 PolarHBondContact SG-SG 2.81Å
121S88.9Confident92.8Very high69 Ų6962.4 Ų62.448%0.48334%0.339SS..SBendtrans-78.6-13.3-173.766.30000114.4I112I112-S121 WeakPolarHBondContact CA-OG 3.48Å; I112-S121 WeakPolarHBondContact CB-OG 3.41Å; I112-S121 WeakPolarHBondContact O-CB 3.33Å; I112-S121 PolarHBondContact O-N 2.94Å; I112-S121 PolarHBondContact O-OG 2.97Å
122S79.2Confident93Very high42 Ų4256 Ų5629%0.29431%0.305SS..SBendtrans-116.2175.1-178.965.20000110.5I112 C120 F124I112-S122 VanDerWaalsContact CD1-OG 3.32Å; I112-S122 WeakPolarHBondContact CD1-OG 3.39Å; C120-S122 VanDerWaalsContact C-N 3.31Å; C120-S122 PolarHBondContact O-N 3.06Å; S122-F124 PolarHBondContact O-N 2.95Å; S122-F124 WeakPolarHBondContact OG-CB 3.41Å; S122-F124 WeakPolarHBondContact OG-CD2 3.17Å; S122-F124 PolarHBondContact OG-N 2.94Å
123T77.8Confident93.2Very high143 Ų14354.1 Ų54.188%0.87730%0.295SS*.SBendtrans-67.8-4.5169.652.70000112.9
124F80.6Confident93.3Very high150 Ų15053.3 Ų53.366%0.65829%0.292SS*.SBendtrans-85.6148.2177.9-59.5-77.3000110.6I112 C120 S122I112-F124 HydrophobicContact CD1-CB 4.06Å; C120-F124 WeakPolarHBondContact CB-O 3.26Å; S122-F124 PolarHBondContact O-N 2.95Å; S122-F124 WeakPolarHBondContact OG-CB 3.41Å; S122-F124 WeakPolarHBondContact OG-CD2 3.17Å; S122-F124 PolarHBondContact OG-N 2.94Å
125E90Very high93.4Very high135 Ų13550 Ų5063%0.63129%0.285SS*.  trans-72.6153.6170.7-59.4-168-178.600110.5N127E125-N127 PolarHBondContact OE2-ND2 2.86Å
126C96Very high93.5Very high1 Ų153.9 Ų53.91%0.00730%0.303CS..  trans-123.419.8174.557.50000111.1E109 I112 Y113 C120 S128 K130E109-C126 HydrophobicContact CB-CB 4.08Å; E109-C126 WeakPolarHBondContact OE2-CA 3.46Å; I112-C126 HydrophobicContact CD1-CB 4.42Å; I112-C126 HydrophobicContact CG1-CB 4.34Å; Y113-C126 HydrophobicContact CD2-CB 4.43Å; Y113-C126 WeakPolarHBondContact CD2-SG 3.25Å; C120-C126 HydrophobicContact CB-CB 3.89Å; C120-C126 WeakPolarHBondContact CB-SG 3.11Å; C120-C126 WeakPolarHBondContact SG-CB 3.29Å; C120-C126 PolarHBondContact SG-N 3.26Å; C120-C126 CovalentContact SG-SG 2.04Å; C120-C126 PolarHBondContact SG-SG 2.81Å; C126-S128 VanDerWaalsContact C-N 3.29Å; C126-S128 PolarHBondContact O-N 2.81Å; C126-K130 WeakPolarHBondContact O-CG 3.37Å; C126-K130 PolarHBondContact O-N 2.91Å; C126-K130 VanDerWaalsContact O-N 3.11Å
127N95.7Very high93.8Very high61 Ų6147.4 Ų47.433%0.32627%0.268SS..Hα-helixtrans-70.2-27.5-176.7-73.9-35.4000111.6E109 E125 K130 Q131E109-N127 PolarHBondContact OE2-N 3.14Å; E125-N127 PolarHBondContact OE2-ND2 2.86Å; N127-K130 PolarHBondContact O-N 2.74Å; N127-Q131 VanDerWaalsContact O-CB 3.23Å; N127-Q131 WeakPolarHBondContact O-CB 3.27Å; N127-Q131 PolarHBondContact O-N 3.47Å
128S97.3Very high94Very high21 Ų2145.3 Ų45.315%0.14726%0.259CS..Hα-helixtrans-71-42.6178.7-65.20000111.7N92 E109 C126 Q131 I132N92-S128 PolarHBondContact ND2-O 2.71Å; N92-S128 VanDerWaalsContact ND2-O 3.1Å; N92-S128 WeakPolarHBondContact OD1-CA 3.25Å; N92-S128 WeakPolarHBondContact OD1-CB 3.5Å; N92-S128 PolarHBondContact OD1-OG 3.11Å; E109-S128 WeakPolarHBondContact OE2-CA 3.47Å; E109-S128 VanDerWaalsContact OE2-CB 3.31Å; E109-S128 WeakPolarHBondContact OE2-CB 3.29Å; E109-S128 PolarHBondContact OE2-N 3.41Å; C126-S128 VanDerWaalsContact C-N 3.29Å; C126-S128 PolarHBondContact O-N 2.81Å; S128-Q131 PolarHBondContact O-N 3.46Å; S128-I132 WeakPolarHBondContact O-CG1 3.27Å; S128-I132 PolarHBondContact O-N 3.23Å
129Y98.1Very high94.2Very high7 Ų746.2 Ų46.23%0.02726%0.259CS..Hα-helixtrans-57.5-54.2167.1157.8-106000111W106 M107 E109 Y113 Q131 I132 V133 P171 Y172W106-Y129 WeakPolarHBondContact O-CB 3.34Å; W106-Y129 PolarHBondContact O-N 3.08Å; M107-Y129 HydrophobicContact CE-CD2 3.68Å; M107-Y129 HydrophobicContact CE-CE2 3.86Å; M107-Y129 HydrophobicContact SD-CD2 3.88Å; E109-Y129 PolarHBondContact OE2-N 3.33Å; Y113-Y129 HydrophobicContact CD1-CD1 4.1Å; Y113-Y129 AromaticContact CD1-CE1 3.39Å; Y113-Y129 HydrophobicContact CD1-CE1 3.39Å; Y113-Y129 AromaticContact CE1-CE1 3.99Å; Y113-Y129 HydrophobicContact CE1-CE1 3.99Å; Y113-Y129 HydrophobicContact CG-CD1 4.11Å; Y113-Y129 AromaticContact CG-CE1 3.87Å; Y113-Y129 HydrophobicContact CG-CE1 3.87Å; Y129-Q131 PolarHBondContact O-N 3.5Å; Y129-I132 PolarHBondContact O-N 3.04Å; Y129-I132 VanDerWaalsContact O-N 3.08Å; Y129-V133 HydrophobicContact CD2-CG1 4.21Å; Y129-V133 HydrophobicContact CD2-CG2 3.99Å; Y129-V133 HydrophobicContact CE1-CG2 4.01Å; Y129-V133 HydrophobicContact CE2-CB 4.24Å; Y129-V133 HydrophobicContact CE2-CG1 3.76Å; Y129-V133 HydrophobicContact CE2-CG2 3.45Å; Y129-V133 VanDerWaalsContact CE2-CG2 3.45Å; Y129-V133 HydrophobicContact CG-CG2 4.5Å; Y129-V133 VanDerWaalsContact CZ-CG2 3.48Å; Y129-V133 WeakPolarHBondContact O-CG2 3.31Å; Y129-V133 PolarHBondContact O-N 3.31Å; Y129-P171 HydrophobicContact CE1-CG 4.49Å; Y129-Y172 PolarHBondContact OH-OH 2.9Å
130K98.2Very high94.4Very high11 Ų1144.1 Ų44.15%0.04825%0.245CC..Hα-helixtrans-55.9-41.6-177.3-74.1-179.165.1170.80111.6Y113 D118 C126 N127 I132 V133 Q134 V166 G169 P171Y113-K130 HydrophobicContact CD2-CD 4.34Å; Y113-K130 HydrophobicContact CD2-CG 4.46Å; Y113-K130 HydrophobicContact CE2-CD 3.77Å; Y113-K130 HydrophobicContact CE2-CG 4.16Å; D118-K130 WeakPolarHBondContact OD1-CE 3.29Å; D118-K130 IonicContact OD1-NZ 2.74Å; D118-K130 PolarHBondContact OD1-NZ 2.04Å; D118-K130 IonicContact OD2-NZ 3.25Å; D118-K130 PolarHBondContact OD2-NZ 2.76Å; C126-K130 WeakPolarHBondContact O-CG 3.37Å; C126-K130 PolarHBondContact O-N 2.91Å; C126-K130 VanDerWaalsContact O-N 3.11Å; N127-K130 PolarHBondContact O-N 2.74Å; K130-I132 VanDerWaalsContact C-N 3.34Å; K130-I132 PolarHBondContact O-N 2.92Å; K130-V133 PolarHBondContact O-N 3.35Å; K130-Q134 WeakPolarHBondContact O-CA 3.32Å; K130-Q134 WeakPolarHBondContact O-CB 3.35Å; K130-Q134 PolarHBondContact O-N 2.98Å; K130-V166 HydrophobicContact CB-CG2 3.62Å; K130-G169 VanDerWaalsContact CE-O 3.29Å; K130-G169 WeakPolarHBondContact CE-O 3.3Å; K130-G169 PolarHBondContact NZ-O 2.91Å; K130-P171 HydrophobicContact CB-CB 4.29Å; K130-P171 HydrophobicContact CG-CB 4.45Å; K130-P171 HydrophobicContact CG-CG 4.21Å
131Q98.5Very high94.6Very high3 Ų342.1 Ų42.11%0.01423%0.232CC..Hα-helixtrans-59.5-41.6178.9-178.96383.400112.6N127 S128 Y129 T137 Y162 P164 V166N127-Q131 VanDerWaalsContact O-CB 3.23Å; N127-Q131 WeakPolarHBondContact O-CB 3.27Å; N127-Q131 PolarHBondContact O-N 3.47Å; S128-Q131 PolarHBondContact O-N 3.46Å; Y129-Q131 PolarHBondContact O-N 3.5Å; Q131-T137 PolarHBondContact NE2-OG1 2.86Å; Q131-T137 PolarHBondContact O-OG1 3.06Å; Q131-Y162 HydrophobicContact CG-CD1 4.03Å; Q131-Y162 HydrophobicContact CG-CD2 3.31Å; Q131-Y162 HydrophobicContact CG-CE1 4.38Å; Q131-Y162 HydrophobicContact CG-CE2 3.72Å; Q131-Y162 HydrophobicContact CG-CG 3.48Å; Q131-Y162 VanDerWaalsContact CG-CG 3.48Å; Q131-Y162 VanDerWaalsContact NE2-CB 3.32Å; Q131-P164 PolarHBondContact NE2-O 2.85Å; Q131-V166 HydrophobicContact CB-CB 4.2Å
132I98.8Very high95Very high0 Ų039 Ų390%021%0.209CC..Hα-helixtrans-68.2-44-179.4-66.1165.1000111R34 V103 W106 M107 S128 Y129 K130 Y162R34-I132 WeakPolarHBondContact CD-O 3.23Å; R34-I132 WeakPolarHBondContact CG-O 3.06Å; R34-I132 PolarHBondContact NH1-O 2.62Å; V103-I132 HydrophobicContact CG1-CD1 4.15Å; W106-I132 HydrophobicContact CB-CD1 3.68Å; W106-I132 HydrophobicContact CE3-CD1 4.09Å; M107-I132 HydrophobicContact CG-CD1 4.03Å; M107-I132 HydrophobicContact SD-CB 3.96Å; M107-I132 HydrophobicContact SD-CD1 3.83Å; M107-I132 HydrophobicContact SD-CG2 3.68Å; S128-I132 WeakPolarHBondContact O-CG1 3.27Å; S128-I132 PolarHBondContact O-N 3.23Å; Y129-I132 PolarHBondContact O-N 3.04Å; Y129-I132 VanDerWaalsContact O-N 3.08Å; K130-I132 VanDerWaalsContact C-N 3.34Å; K130-I132 PolarHBondContact O-N 2.92Å; I132-Y162 HydrophobicContact CG1-CE1 4.49Å
133V98.5Very high95.9Very high0 Ų037 Ų370%020%0.195CC..Hα-helixtrans-95.42.8-174.8-58.70000114R37 L52 M107 Y129 K130 A135 P171 Y172R37-V133 HydrophobicContact CG-CB 4.42Å; R37-V133 HydrophobicContact CG-CG1 3.96Å; L52-V133 HydrophobicContact CD1-CB 4.19Å; L52-V133 WeakPolarHBondContact CD1-O 3.4Å; M107-V133 HydrophobicContact CE-CG1 3.9Å; M107-V133 HydrophobicContact SD-CG1 4.16Å; Y129-V133 HydrophobicContact CD2-CG1 4.21Å; Y129-V133 HydrophobicContact CD2-CG2 3.99Å; Y129-V133 HydrophobicContact CE1-CG2 4.01Å; Y129-V133 HydrophobicContact CE2-CB 4.24Å; Y129-V133 HydrophobicContact CE2-CG1 3.76Å; Y129-V133 HydrophobicContact CE2-CG2 3.45Å; Y129-V133 VanDerWaalsContact CE2-CG2 3.45Å; Y129-V133 HydrophobicContact CG-CG2 4.5Å; Y129-V133 VanDerWaalsContact CZ-CG2 3.48Å; Y129-V133 WeakPolarHBondContact O-CG2 3.31Å; Y129-V133 PolarHBondContact O-N 3.31Å; K130-V133 PolarHBondContact O-N 3.35Å; V133-A135 PolarHBondContact O-N 2.77Å; V133-P171 HydrophobicContact CG2-CB 3.91Å; V133-P171 HydrophobicContact CG2-CG 3.83Å; V133-Y172 HydrophobicContact CB-CD1 4.24Å; V133-Y172 HydrophobicContact CB-CE1 3.88Å; V133-Y172 HydrophobicContact CG2-CD1 4.13Å; V133-Y172 HydrophobicContact CG2-CE1 3.66Å; V133-Y172 WeakPolarHBondContact O-CD1 3.38Å
134Q98.5Very high96.9Very high3 Ų331 Ų311%0.01416%0.157CC..  trans-62.8129.1179.5177.7-179.735.300111.4R34 K130 E136 T137 K165 K167 P171R34-Q134 PolarHBondContact NH1-O 3.48Å; R34-Q134 PolarHBondContact NH2-O 3.41Å; K130-Q134 WeakPolarHBondContact O-CA 3.32Å; K130-Q134 WeakPolarHBondContact O-CB 3.35Å; K130-Q134 PolarHBondContact O-N 2.98Å; Q134-E136 VanDerWaalsContact C-N 3.32Å; Q134-E136 WeakPolarHBondContact CG-OE2 3.44Å; Q134-E136 PolarHBondContact NE2-OE2 3.05Å; Q134-E136 PolarHBondContact O-N 3.33Å; Q134-T137 WeakPolarHBondContact CB-OG1 3.47Å; Q134-T137 PolarHBondContact O-N 3.03Å; Q134-T137 PolarHBondContact OE1-OG1 3.04Å; Q134-K165 PolarHBondContact OE1-O 2.79Å; Q134-K167 VanDerWaalsContact NE2-N 3.18Å; Q134-P171 CarbonylContact C-O 3.57Å; Q134-P171 VanDerWaalsContact CA-O 3.26Å; Q134-P171 WeakPolarHBondContact CA-O 3.48Å; Q134-P171 HydrophobicContact CB-CB 4.21Å
135A98.3Very high97.6Very high36 Ų3625.2 Ų25.230%0.29813%0.134SC..THydrogen-bonded Turntrans-58.1-41.6-177.900000112.5L52 V133 P171L52-A135 HydrophobicContact CD2-CB 3.92Å; V133-A135 PolarHBondContact O-N 2.77Å; A135-P171 PolarHBondContact N-O 3.39Å
136E98Very high97.8Very high96 Ų9626.4 Ų26.445%0.44913%0.133SC..THydrogen-bonded Turntrans-78.3-19.4-178.1-57.279.1-162.900114.2Q134 A138 P164Q134-E136 VanDerWaalsContact C-N 3.32Å; Q134-E136 WeakPolarHBondContact CG-OE2 3.44Å; Q134-E136 PolarHBondContact NE2-OE2 3.05Å; Q134-E136 PolarHBondContact O-N 3.33Å; E136-A138 PolarHBondContact O-N 2.87Å; E136-P164 HydrophobicContact CB-CG 4.03Å; E136-P164 WeakPolarHBondContact O-CD 3.37Å; E136-P164 VanDerWaalsContact O-CG 3.29Å; E136-P164 WeakPolarHBondContact O-CG 3.37Å
137T98.7Very high97.8Very high1 Ų126.4 Ų26.41%0.00613%0.133CC..  trans-64.7123.9175.9-57.90000108.8R34 L55 Q131 Q134 Y162 P164R34-T137 PolarHBondContact NH2-O 2.94Å; L55-T137 HydrophobicContact CD2-CG2 3.85Å; L55-T137 WeakPolarHBondContact CD2-O 2.96Å; Q131-T137 PolarHBondContact NE2-OG1 2.86Å; Q131-T137 PolarHBondContact O-OG1 3.06Å; Q134-T137 WeakPolarHBondContact CB-OG1 3.47Å; Q134-T137 PolarHBondContact O-N 3.03Å; Q134-T137 PolarHBondContact OE1-OG1 3.04Å; T137-Y162 HydrophobicContact CG2-CD1 4.17Å; T137-P164 PolarHBondContact OG1-O 3.36Å
138A98.6Very high97.6Very high39 Ų3935.6 Ų35.632%0.32216%0.163SC..  trans-119.8-28.8-175.200000112.6L55 E56 E136 S163L55-A138 CarbonylContact C-O 3.41Å; L55-A138 WeakPolarHBondContact CA-O 3.34Å; E56-A138 PolarHBondContact N-O 3.22Å; E136-A138 PolarHBondContact O-N 2.87Å; A138-S163 PolarHBondContact N-O 3.29Å
139Y98.9Very high97.4Very high67 Ų6741 Ų4126%0.26319%0.186SC..EExtended strand (participates in β ladder)trans-123.2143.5-174.8-59.2-84.1000111.7E56 D58 W86 Y162 S163E56-Y139 HydrophobicContact CB-CD1 3.82Å; E56-Y139 HydrophobicContact CB-CE1 3.84Å; E56-Y139 VanDerWaalsContact O-CA 3.32Å; E56-Y139 WeakPolarHBondContact O-CA 3.18Å; E56-Y139 WeakPolarHBondContact OE2-CE1 3.46Å; D58-Y139 HydrophobicContact CB-CD1 4.29Å; W86-Y139 HydrophobicContact CH2-CD1 4.12Å; W86-Y139 AromaticContact CH2-CD2 3.12Å; W86-Y139 HydrophobicContact CH2-CD2 3.12Å; W86-Y139 HydrophobicContact CH2-CE1 4.18Å; W86-Y139 AromaticContact CH2-CE2 3.21Å; W86-Y139 HydrophobicContact CH2-CE2 3.21Å; W86-Y139 AromaticContact CH2-CG 3.62Å; W86-Y139 HydrophobicContact CH2-CG 3.62Å; W86-Y139 AromaticContact CH2-CZ 3.75Å; W86-Y139 AromaticContact CZ2-CD1 3.91Å; W86-Y139 HydrophobicContact CZ2-CD1 3.91Å; W86-Y139 AromaticContact CZ2-CD2 3.57Å; W86-Y139 HydrophobicContact CZ2-CD2 3.57Å; W86-Y139 HydrophobicContact CZ2-CE1 4.3Å; W86-Y139 AromaticContact CZ2-CE2 3.99Å; W86-Y139 HydrophobicContact CZ2-CE2 3.99Å; W86-Y139 AromaticContact CZ2-CG 3.53Å; W86-Y139 HydrophobicContact CZ2-CG 3.53Å; W86-Y139 AromaticContact CZ3-CD2 3.76Å; W86-Y139 HydrophobicContact CZ3-CD2 3.76Å; W86-Y139 AromaticContact CZ3-CE2 3.89Å; W86-Y139 HydrophobicContact CZ3-CE2 3.89Å; Y139-Y162 WeakPolarHBondContact O-CA 3.37Å; Y139-S163 PolarHBondContact N-O 3.37Å; Y139-S163 PolarHBondContact O-N 2.03Å
140V98.9Very high97.2Very high0 Ų043.3 Ų43.30%020%0.195CC..EExtended strand (participates in β ladder)trans-138.3143.8172.163.80000110.3L27 L55 E56 W57 D58 C160 Y161 Y162L27-V140 HydrophobicContact CD1-CG1 3.51Å; L55-V140 HydrophobicContact CB-CG1 3.84Å; L55-V140 HydrophobicContact CD1-CB 4Å; L55-V140 HydrophobicContact CD1-CG1 3.89Å; E56-V140 PolarHBondContact O-N 2.89Å; W57-V140 CarbonylContact C-O 3.59Å; W57-V140 VanDerWaalsContact CA-O 3.3Å; W57-V140 WeakPolarHBondContact CA-O 3.49Å; D58-V140 PolarHBondContact N-O 3.22Å; V140-C160 HydrophobicContact CG2-CB 4.17Å; V140-Y161 CarbonylContact C-O 3.5Å; V140-Y161 VanDerWaalsContact CA-O 3.31Å; V140-Y161 WeakPolarHBondContact CA-O 3.36Å; V140-Y162 HydrophobicContact CB-CD1 3.92Å; V140-Y162 HydrophobicContact CB-CE1 4.11Å; V140-Y162 HydrophobicContact CG2-CD1 3.62Å; V140-Y162 HydrophobicContact CG2-CE1 3.43Å; V140-Y162 VanDerWaalsContact CG2-CE1 3.43Å; V140-Y162 HydrophobicContact CG2-CG 4.44Å
141G98.7Very high96.7Very high0 Ų051 Ų510%023%0.231CC..EExtended strand (participates in β ladder)trans-142.7136.9166.100000109.4Y161G141-Y161 PolarHBondContact N-O 3.41Å; G141-Y161 PolarHBondContact O-N 3.25Å
142C98.7Very high95.9Very high2 Ų260.2 Ų60.21%0.01427%0.267CS..EExtended strand (participates in β ladder)trans-124.5157.9-173.6-54.10000111.9M18 I26 W57 A159 C160M18-C142 HydrophobicContact CE-CB 3.61Å; M18-C142 HydrophobicContact SD-CB 3.94Å; I26-C142 HydrophobicContact CD1-CB 4Å; I26-C142 HydrophobicContact CG2-CB 4.19Å; W57-C142 HydrophobicContact CH2-CB 3.95Å; W57-C142 HydrophobicContact CZ3-CB 4.16Å; C142-A159 CarbonylContact C-O 3.57Å; C142-A159 VanDerWaalsContact CA-O 3.23Å; C142-A159 WeakPolarHBondContact CA-O 3.48Å; C142-A159 WeakPolarHBondContact CB-O 3.29Å; C142-C160 HydrophobicContact CB-CB 4.11Å; C142-C160 WeakPolarHBondContact CB-SG 3.34Å; C142-C160 WeakPolarHBondContact SG-CB 3.33Å; C142-C160 CovalentContact SG-SG 2.04Å; C142-C160 PolarHBondContact SG-SG 2.9Å
143G98Very high95.2Very high0 Ų063.6 Ų63.60%029%0.289CS..EExtended strand (participates in β ladder)trans-152.7163173.800000110.8A159G143-A159 PolarHBondContact N-O 3.33Å; G143-A159 PolarHBondContact O-N 2.85Å; G143-A159 VanDerWaalsContact O-O 3.12Å
144F97.5Very high94.7Very high19 Ų1965.7 Ų65.78%0.08330%0.304CS..EExtended strand (participates in β ladder)trans-147.1155.4178.275.5-89.4000112.8M18 Q66 L99 M156 L157 I158M18-F144 HydrophobicContact CE-CD1 3.88Å; M18-F144 HydrophobicContact CG-CD1 3.78Å; M18-F144 HydrophobicContact CG-CE1 3.95Å; Q66-F144 PolarHBondContact NE2-O 2.89Å; Q66-F144 VanDerWaalsContact OE1-N 3.11Å; Q66-F144 PolarHBondContact OE1-O 3.45Å; L99-F144 HydrophobicContact CD2-CD1 3.95Å; L99-F144 HydrophobicContact CD2-CE1 4.45Å; L99-F144 HydrophobicContact CD2-CG 4.38Å; F144-M156 HydrophobicContact CB-CE 4.19Å; F144-M156 HydrophobicContact CD1-CE 4.14Å; F144-M156 HydrophobicContact CD2-CB 4.34Å; F144-M156 HydrophobicContact CD2-CE 3.34Å; F144-M156 HydrophobicContact CD2-CG 4.01Å; F144-M156 HydrophobicContact CD2-SD 4.2Å; F144-M156 HydrophobicContact CE1-CE 4.36Å; F144-M156 HydrophobicContact CE2-CE 3.61Å; F144-M156 HydrophobicContact CE2-CG 4.42Å; F144-M156 HydrophobicContact CE2-SD 4.24Å; F144-M156 HydrophobicContact CG-CE 3.62Å; F144-M156 HydrophobicContact CZ-CE 4.11Å; F144-L157 CarbonylContact C-O 3.59Å; F144-L157 WeakPolarHBondContact CA-O 3.31Å; F144-L157 WeakPolarHBondContact CB-O 3.4Å; F144-I158 HydrophobicContact CB-CB 4.37Å; F144-I158 HydrophobicContact CB-CG1 3.78Å
145T96.1Very high94.5Very high28 Ų2867.1 Ų67.117%0.17231%0.312CS..EExtended strand (participates in β ladder)trans-133.3132.3171.5-63.20000109.7Q66 S69 K70 C147 M156 L157Q66-T145 PolarHBondContact NE2-OG1 3.07Å; S69-T145 WeakPolarHBondContact O-CB 3.09Å; S69-T145 PolarHBondContact OG-N 2.58Å; S69-T145 PolarHBondContact OG-OG1 3.37Å; K70-T145 WeakPolarHBondContact CA-OG1 3.5Å; K70-T145 WeakPolarHBondContact CG-OG1 3.44Å; K70-T145 PolarHBondContact N-OG1 3.08Å; T145-C147 PolarHBondContact O-N 3.18Å; T145-C147 PolarHBondContact O-SG 3.15Å; T145-C147 VanDerWaalsContact O-SG 3.33Å; T145-M156 CarbonylContact O-C 3.56Å; T145-M156 WeakPolarHBondContact O-CA 3.24Å; T145-L157 PolarHBondContact N-O 3.43Å; T145-L157 PolarHBondContact O-N 3.4Å
146R94.9Very high94.3Very high160 Ų16066 Ų6660%0.60430%0.3SS*.EExtended strand (participates in β ladder)trans-73.4114.9167.4-73.5-176.3-177.892.83.9109.2N155 M156R146-N155 CarbonylContact C-O 3.57Å; R146-N155 WeakPolarHBondContact CA-O 3.49Å; R146-M156 HydrophobicContact CG-CG 3.58Å
147C95.5Very high94.3Very high1 Ų161.4 Ų61.41%0.00728%0.279CS..  trans-108.3111.2-170.1-69.20000109.9C72 T145 Q149 Y150 N155C72-C147 WeakPolarHBondContact CA-SG 3.19Å; C72-C147 HydrophobicContact CB-CB 3.62Å; C72-C147 WeakPolarHBondContact CB-SG 3.14Å; C72-C147 VanDerWaalsContact SG-CA 3.51Å; C72-C147 WeakPolarHBondContact SG-CB 3.36Å; C72-C147 CovalentContact SG-SG 2.03Å; C72-C147 PolarHBondContact SG-SG 3.31Å; T145-C147 PolarHBondContact O-N 3.18Å; T145-C147 PolarHBondContact O-SG 3.15Å; T145-C147 VanDerWaalsContact O-SG 3.33Å; C147-Q149 PolarHBondContact O-N 3.27Å; C147-Y150 HydrophobicContact CB-CD2 3.53Å; C147-Y150 HydrophobicContact CB-CE2 3.95Å; C147-Y150 PolarHBondContact O-N 3.4Å; C147-N155 PolarHBondContact N-O 2.78Å
148R92.1Very high94.2Very high253 Ų25361.3 Ų61.396%0.95528%0.278SS*.THydrogen-bonded Turntrans-60.4-20.2-171.8-65.4-179.1-179.5170-0.1115Y150R148-Y150 VanDerWaalsContact C-N 3.28Å
149Q92.9Very high94.2Very high134 Ų13459.5 Ų59.563%0.62626%0.263SS*.THydrogen-bonded Turntrans-79-10.9179.371.1-171.725.300113.7C72 C147C72-Q149 PolarHBondContact O-NE2 3.47Å; C147-Q149 PolarHBondContact O-N 3.27Å
150Y92.3Very high94.2Very high56 Ų5656.3 Ų56.322%0.2225%0.251CS..SBendtrans-102.8138.5174.5-60.9-77.5000109.9C72 P74 I95 C147 R148 N155C72-Y150 WeakPolarHBondContact O-CE2 3.31Å; C72-Y150 PolarHBondContact O-OH 2.9Å; P74-Y150 WeakPolarHBondContact CD-OH 3.44Å; I95-Y150 HydrophobicContact CB-CD1 4.49Å; I95-Y150 HydrophobicContact CD1-CD1 4.15Å; I95-Y150 HydrophobicContact CD1-CD2 3.61Å; I95-Y150 HydrophobicContact CD1-CE1 3.95Å; I95-Y150 HydrophobicContact CD1-CE2 3.36Å; I95-Y150 HydrophobicContact CD1-CG 4Å; I95-Y150 HydrophobicContact CG1-CD1 3.95Å; I95-Y150 HydrophobicContact CG1-CD2 4.32Å; I95-Y150 HydrophobicContact CG1-CE1 3.72Å; I95-Y150 HydrophobicContact CG1-CE2 4.1Å; I95-Y150 HydrophobicContact CG1-CG 4.25Å; I95-Y150 HydrophobicContact CG2-CD1 3.91Å; I95-Y150 HydrophobicContact CG2-CD2 4.46Å; I95-Y150 HydrophobicContact CG2-CG 3.88Å; C147-Y150 HydrophobicContact CB-CD2 3.53Å; C147-Y150 HydrophobicContact CB-CE2 3.95Å; C147-Y150 PolarHBondContact O-N 3.4Å; R148-Y150 VanDerWaalsContact C-N 3.28Å; Y150-N155 VanDerWaalsContact O-CB 3.31Å; Y150-N155 WeakPolarHBondContact O-CB 3.5Å
151E88.4Confident94.2Very high174 Ų17456.8 Ų56.881%0.81325%0.253SS*.PPolyproline II helixtrans-75140.1-176.5-65.1-173.5171.400111.7S154E151-S154 CarbonylContact O-C 3.56Å; E151-S154 VanDerWaalsContact O-C 3.29Å; E151-S154 PolarHBondContact O-N 2.88Å
152Y82.9Confident94.2Very high196 Ų19656.8 Ų56.877%0.76925%0.253SS*.SBendtrans-61.7140170.2179.2-86.8000109.9
153P83.4Confident94.2Very high70 Ų7057 Ų5746%0.45525%0.254SS..SBendcis-86.1-19.110.832.8-35.1000115.8S97 N155S97-P153 WeakPolarHBondContact CB-O 3.37Å; P153-N155 PolarHBondContact O-N 3.4Å; P153-N155 VanDerWaalsContact O-N 3.1Å
154S87.7Confident94.2Very high45 Ų4558.5 Ų58.532%0.31526%0.264SS..SBendtrans-88.276.5-175.8-660000111.2I95 E151I95-S154 WeakPolarHBondContact CG2-O 3.28Å; E151-S154 CarbonylContact O-C 3.56Å; E151-S154 VanDerWaalsContact O-C 3.29Å; E151-S154 PolarHBondContact O-N 2.88Å
155N93.4Very high94.2Very high33 Ų3362.7 Ų62.718%0.17628%0.282CS..  trans-124.47.6-176.674.3-8.9000115R146 C147 Y150 P153R146-N155 CarbonylContact C-O 3.57Å; R146-N155 WeakPolarHBondContact CA-O 3.49Å; C147-N155 PolarHBondContact N-O 2.78Å; Y150-N155 VanDerWaalsContact O-CB 3.31Å; Y150-N155 WeakPolarHBondContact O-CB 3.5Å; P153-N155 PolarHBondContact O-N 3.4Å; P153-N155 VanDerWaalsContact O-N 3.1Å
156M95.6Very high94.2Very high11 Ų1163 Ų635%0.05428%0.284CS..EExtended strand (participates in β ladder)trans-96.8123.1173.5-65.2161.349.500109.9I95 Q96 L99 F144 T145 R146 I158I95-M156 WeakPolarHBondContact CA-O 3.4Å; Q96-M156 PolarHBondContact N-O 3.47Å; Q96-M156 VanDerWaalsContact O-CB 3.29Å; Q96-M156 WeakPolarHBondContact O-CB 3.24Å; Q96-M156 PolarHBondContact O-N 2.86Å; Q96-M156 VanDerWaalsContact O-N 3.08Å; L99-M156 HydrophobicContact CD2-CE 3.72Å; L99-M156 HydrophobicContact CG-CE 4.42Å; F144-M156 HydrophobicContact CB-CE 4.19Å; F144-M156 HydrophobicContact CD1-CE 4.14Å; F144-M156 HydrophobicContact CD2-CB 4.34Å; F144-M156 HydrophobicContact CD2-CE 3.34Å; F144-M156 HydrophobicContact CD2-CG 4.01Å; F144-M156 HydrophobicContact CD2-SD 4.2Å; F144-M156 HydrophobicContact CE1-CE 4.36Å; F144-M156 HydrophobicContact CE2-CE 3.61Å; F144-M156 HydrophobicContact CE2-CG 4.42Å; F144-M156 HydrophobicContact CE2-SD 4.24Å; F144-M156 HydrophobicContact CG-CE 3.62Å; F144-M156 HydrophobicContact CZ-CE 4.11Å; T145-M156 CarbonylContact O-C 3.56Å; T145-M156 WeakPolarHBondContact O-CA 3.24Å; R146-M156 HydrophobicContact CG-CG 3.58Å; M156-I158 HydrophobicContact CB-CD1 4.31Å; M156-I158 HydrophobicContact CB-CG1 3.98Å; M156-I158 HydrophobicContact CE-CD1 3.95Å; M156-I158 HydrophobicContact CE-CG1 4.07Å; M156-I158 PolarHBondContact O-N 3.49Å
157L97.2Very high94.2Very high0 Ų060.6 Ų60.60%028%0.277CS..EExtended strand (participates in β ladder)trans-78.7107.5159.8179.853.8000107.8W68 S69 P74 I95 F144 T145W68-L157 HydrophobicContact CE3-CD2 4.39Å; W68-L157 HydrophobicContact CH2-CD1 4.42Å; W68-L157 HydrophobicContact CH2-CD2 4.38Å; W68-L157 HydrophobicContact CZ3-CD1 3.91Å; W68-L157 HydrophobicContact CZ3-CD2 3.8Å; W68-L157 HydrophobicContact CZ3-CG 3.98Å; S69-L157 WeakPolarHBondContact CB-O 3.34Å; P74-L157 HydrophobicContact CB-CD1 3.83Å; I95-L157 HydrophobicContact CD1-CB 3.72Å; I95-L157 HydrophobicContact CD1-CD1 3.79Å; I95-L157 HydrophobicContact CD1-CG 4.28Å; F144-L157 CarbonylContact C-O 3.59Å; F144-L157 WeakPolarHBondContact CA-O 3.31Å; F144-L157 WeakPolarHBondContact CB-O 3.4Å; T145-L157 PolarHBondContact N-O 3.43Å; T145-L157 PolarHBondContact O-N 3.4Å
158I97.8Very high94.1Very high0 Ų066.2 Ų66.20%032%0.317CS..EExtended strand (participates in β ladder)trans-100.9132.6177-61.1166.2000107.4I26 S93 V94 Q96 L99 A102 W106 F144 M156I26-I158 HydrophobicContact CD1-CG2 4.25Å; S93-I158 CarbonylContact C-O 3.56Å; S93-I158 VanDerWaalsContact CA-O 3.24Å; S93-I158 WeakPolarHBondContact CA-O 3.22Å; V94-I158 PolarHBondContact N-O 3.22Å; V94-I158 PolarHBondContact O-N 2.77Å; Q96-I158 HydrophobicContact CB-CD1 4.14Å; L99-I158 HydrophobicContact CD2-CD1 3.8Å; L99-I158 HydrophobicContact CD2-CG1 4.08Å; L99-I158 HydrophobicContact CD2-CG2 4.38Å; A102-I158 HydrophobicContact CB-CB 4.17Å; A102-I158 HydrophobicContact CB-CD1 3.82Å; A102-I158 HydrophobicContact CB-CG2 3.94Å; W106-I158 HydrophobicContact CH2-CG2 4.42Å; F144-I158 HydrophobicContact CB-CB 4.37Å; F144-I158 HydrophobicContact CB-CG1 3.78Å; M156-I158 HydrophobicContact CB-CD1 4.31Å; M156-I158 HydrophobicContact CB-CG1 3.98Å; M156-I158 HydrophobicContact CE-CD1 3.95Å; M156-I158 HydrophobicContact CE-CG1 4.07Å; M156-I158 PolarHBondContact O-N 3.49Å
159A97.9Very high94.2Very high0 Ų055.3 Ų55.30%028%0.283CS..EExtended strand (participates in β ladder)trans-132143.1175.100000110.5A65 W68 N92 C142 G143A65-A159 HydrophobicContact CB-CB 4.43Å; W68-A159 HydrophobicContact CE3-CB 3.58Å; W68-A159 HydrophobicContact CZ3-CB 3.85Å; N92-A159 CarbonylContact O-C 3.52Å; N92-A159 VanDerWaalsContact O-CA 3.26Å; N92-A159 WeakPolarHBondContact O-CA 3.32Å; C142-A159 CarbonylContact C-O 3.57Å; C142-A159 VanDerWaalsContact CA-O 3.23Å; C142-A159 WeakPolarHBondContact CA-O 3.48Å; C142-A159 WeakPolarHBondContact CB-O 3.29Å; G143-A159 PolarHBondContact N-O 3.33Å; G143-A159 PolarHBondContact O-N 2.85Å; G143-A159 VanDerWaalsContact O-O 3.12Å
160C98.6Very high94.4Very high0 Ų052 Ų520%027%0.274CS..EExtended strand (participates in β ladder)trans-126.9133.5171.2-70.40000108.9R91 N92 W106 V140 C142 Y162R91-C160 WeakPolarHBondContact CA-O 3.48Å; N92-C160 PolarHBondContact N-O 3.49Å; N92-C160 PolarHBondContact O-N 3.03Å; W106-C160 HydrophobicContact CH2-CB 4.11Å; W106-C160 HydrophobicContact CZ3-CB 4.1Å; V140-C160 HydrophobicContact CG2-CB 4.17Å; C142-C160 HydrophobicContact CB-CB 4.11Å; C142-C160 WeakPolarHBondContact CB-SG 3.34Å; C142-C160 WeakPolarHBondContact SG-CB 3.33Å; C142-C160 CovalentContact SG-SG 2.04Å; C142-C160 PolarHBondContact SG-SG 2.9Å; C160-Y162 HydrophobicContact CB-CE1 4.34Å; C160-Y162 HydrophobicContact CB-CE2 3.63Å; C160-Y162 VanDerWaalsContact CB-CZ 3.5Å; C160-Y162 VanDerWaalsContact CB-OH 3.25Å; C160-Y162 WeakPolarHBondContact CB-OH 3.47Å; C160-Y162 VanDerWaalsContact O-CE2 3.24Å; C160-Y162 WeakPolarHBondContact O-CE2 3.43Å
161Y98.7Very high94.7Very high11 Ų1149.5 Ų49.54%0.04326%0.264CS..EExtended strand (participates in β ladder)trans-107.1139.4176.2-84.3-140.8000108.5A64 A65 W68 I80 V83 V89 G90 R91 V140 G141A64-Y161 HydrophobicContact CB-CD1 3.89Å; A64-Y161 HydrophobicContact CB-CE1 3.91Å; A65-Y161 HydrophobicContact CB-CD2 3.65Å; A65-Y161 HydrophobicContact CB-CE2 4.25Å; A65-Y161 HydrophobicContact CB-CG 4.09Å; W68-Y161 HydrophobicContact CB-CE2 4.21Å; W68-Y161 WeakPolarHBondContact CB-OH 3.3Å; W68-Y161 VanDerWaalsContact CD1-OH 3.31Å; W68-Y161 HydrophobicContact CG-CE2 4.36Å; I80-Y161 HydrophobicContact CG1-CE1 4.42Å; I80-Y161 HydrophobicContact CG2-CD1 4.09Å; I80-Y161 HydrophobicContact CG2-CE1 3.54Å; V83-Y161 HydrophobicContact CG2-CD1 4.01Å; V83-Y161 HydrophobicContact CG2-CE1 4.11Å; V89-Y161 HydrophobicContact CG1-CD1 3.59Å; V89-Y161 HydrophobicContact CG1-CE1 4.39Å; V89-Y161 HydrophobicContact CG1-CG 4.11Å; G90-Y161 CarbonylContact O-C 3.58Å; G90-Y161 VanDerWaalsContact O-CA 3.27Å; G90-Y161 WeakPolarHBondContact O-CA 3.24Å; R91-Y161 HydrophobicContact CB-CD2 4.09Å; R91-Y161 HydrophobicContact CB-CE2 3.88Å; R91-Y161 HydrophobicContact CG-CD2 3.86Å; R91-Y161 HydrophobicContact CG-CE2 3.45Å; R91-Y161 VanDerWaalsContact CG-CE2 3.45Å; V140-Y161 CarbonylContact C-O 3.5Å; V140-Y161 VanDerWaalsContact CA-O 3.31Å; V140-Y161 WeakPolarHBondContact CA-O 3.36Å; G141-Y161 PolarHBondContact N-O 3.41Å; G141-Y161 PolarHBondContact O-N 3.25Å
162Y98.8Very high95.2Very high0 Ų041.6 Ų41.60%023%0.227CC..EExtended strand (participates in β ladder)trans-129.7143.5-171.2-55.5-93.5000110.8H30 V89 G90 N92 Q131 I132 T137 Y139 V140 C160H30-Y162 AromaticContact CD2-CE1 3.78Å; H30-Y162 AromaticContact NE2-CE1 3.49Å; H30-Y162 WeakPolarHBondContact NE2-CE1 3.42Å; H30-Y162 AromaticContact NE2-CZ 3.56Å; H30-Y162 PolarHBondContact NE2-OH 2.96Å; V89-Y162 CarbonylContact C-O 3.59Å; V89-Y162 VanDerWaalsContact CA-O 3.27Å; V89-Y162 WeakPolarHBondContact CA-O 3.48Å; G90-Y162 PolarHBondContact N-O 2.69Å; G90-Y162 PolarHBondContact O-N 3Å; N92-Y162 HydrophobicContact CB-CE2 3.8Å; N92-Y162 PolarHBondContact ND2-OH 3.41Å; Q131-Y162 HydrophobicContact CG-CD1 4.03Å; Q131-Y162 HydrophobicContact CG-CD2 3.31Å; Q131-Y162 HydrophobicContact CG-CE1 4.38Å; Q131-Y162 HydrophobicContact CG-CE2 3.72Å; Q131-Y162 HydrophobicContact CG-CG 3.48Å; Q131-Y162 VanDerWaalsContact CG-CG 3.48Å; Q131-Y162 VanDerWaalsContact NE2-CB 3.32Å; I132-Y162 HydrophobicContact CG1-CE1 4.49Å; T137-Y162 HydrophobicContact CG2-CD1 4.17Å; Y139-Y162 WeakPolarHBondContact O-CA 3.37Å; V140-Y162 HydrophobicContact CB-CD1 3.92Å; V140-Y162 HydrophobicContact CB-CE1 4.11Å; V140-Y162 HydrophobicContact CG2-CD1 3.62Å; V140-Y162 HydrophobicContact CG2-CE1 3.43Å; V140-Y162 VanDerWaalsContact CG2-CE1 3.43Å; V140-Y162 HydrophobicContact CG2-CG 4.44Å; C160-Y162 HydrophobicContact CB-CE1 4.34Å; C160-Y162 HydrophobicContact CB-CE2 3.63Å; C160-Y162 VanDerWaalsContact CB-CZ 3.5Å; C160-Y162 VanDerWaalsContact CB-OH 3.25Å; C160-Y162 WeakPolarHBondContact CB-OH 3.47Å; C160-Y162 VanDerWaalsContact O-CE2 3.24Å; C160-Y162 WeakPolarHBondContact O-CE2 3.43Å
163S98.7Very high95.8Very high6 Ų635.9 Ų35.94%0.04221%0.212CC..EExtended strand (participates in β ladder)trans-134.6130.8173.1-1750000111.6A138 Y139A138-S163 PolarHBondContact N-O 3.29Å; Y139-S163 PolarHBondContact N-O 3.37Å; Y139-S163 PolarHBondContact O-N 2.03Å
164P98.3Very high96.5Very high31 Ų3135 Ų3520%0.20120%0.204CC..SBendcis-64.4160.6-14.828.1-37.8000113.4S88 Q131 E136 T137S88-P164 CarbonylContact O-C 3.56Å; S88-P164 VanDerWaalsContact O-CA 3.25Å; S88-P164 WeakPolarHBondContact O-CA 3.44Å; Q131-P164 PolarHBondContact NE2-O 2.85Å; E136-P164 HydrophobicContact CB-CG 4.03Å; E136-P164 WeakPolarHBondContact O-CD 3.37Å; E136-P164 VanDerWaalsContact O-CG 3.29Å; E136-P164 WeakPolarHBondContact O-CG 3.37Å; T137-P164 PolarHBondContact OG1-O 3.36Å
165K97.7Very high96.9Very high108 Ų10832.9 Ų32.947%0.4719%0.189SC..PPolyproline II helixtrans-62.8157.2168.183.3-175.1-176.6172.30113.2S88 V89 G90 Q134 K167S88-K165 PolarHBondContact O-N 3.19Å; S88-K165 WeakPolarHBondContact OG-CG 3.46Å; V89-K165 VanDerWaalsContact C-CB 3.46Å; G90-K165 VanDerWaalsContact N-CB 3.27Å; Q134-K165 PolarHBondContact OE1-O 2.79Å; K165-K167 PolarHBondContact O-N 3.22Å
166V95.9Very high97Very high35 Ų3534.3 Ų34.321%0.21220%0.199CC..PPolyproline II helixtrans-51.1132.7172.170.80000112.2K130 Q131K130-V166 HydrophobicContact CB-CG2 3.62Å; Q131-V166 HydrophobicContact CB-CB 4.2Å
167K94.5Very high96.9Very high108 Ų10839.9 Ų39.947%0.4723%0.229SC..  trans-104164.3177.8-64.5170.6-175.7168.30110.8Q134 K165Q134-K167 VanDerWaalsContact NE2-N 3.18Å; K165-K167 PolarHBondContact O-N 3.22Å
168S93.3Very high96.8Very high120 Ų12046.9 Ų46.984%0.83926%0.255SS*.SBendtrans-63.4150.9166.957.30000110.9
169G95.4Very high96.6Very high24 Ų2451.5 Ų51.525%0.24727%0.273CS..SBendtrans91.7171.7-17500000111.9D118 K130D118-G169 WeakPolarHBondContact OD2-CA 3.31Å; D118-G169 PolarHBondContact OD2-N 3.35Å; K130-G169 VanDerWaalsContact CE-O 3.29Å; K130-G169 WeakPolarHBondContact CE-O 3.3Å; K130-G169 PolarHBondContact NZ-O 2.91Å
170P97Very high96.5Very high65 Ų6552.2 Ų52.242%0.42228%0.278SS..  trans-56.2142.7177.5-25.235.2000112.6Y113 D118 Y172Y113-P170 WeakPolarHBondContact OH-CA 2.99Å; D118-P170 HydrophobicContact CB-CG 4.32Å; P170-Y172 WeakPolarHBondContact CB-O 3.4Å; P170-Y172 PolarHBondContact O-N 3.15Å
171P97.8Very high96.2Very high2 Ų259.5 Ų59.51%0.01331%0.31CS..SBendtrans-64.2-22-17926.4-34.1000112.7Y113 Y129 K130 V133 Q134 A135Y113-P171 HydrophobicContact CE1-CG 4.29Å; Y113-P171 WeakPolarHBondContact OH-CD 3.49Å; Y129-P171 HydrophobicContact CE1-CG 4.49Å; K130-P171 HydrophobicContact CB-CB 4.29Å; K130-P171 HydrophobicContact CG-CB 4.45Å; K130-P171 HydrophobicContact CG-CG 4.21Å; V133-P171 HydrophobicContact CG2-CB 3.91Å; V133-P171 HydrophobicContact CG2-CG 3.83Å; Q134-P171 CarbonylContact C-O 3.57Å; Q134-P171 VanDerWaalsContact CA-O 3.26Å; Q134-P171 WeakPolarHBondContact CA-O 3.48Å; Q134-P171 HydrophobicContact CB-CB 4.21Å; A135-P171 PolarHBondContact N-O 3.39Å
172Y98Very high95.3Very high9 Ų969.4 Ų69.44%0.03536%0.361CS..SBendtrans-156.1166.6175.251.1-97.7000109R37 V46 A48 L52 H115 Y129 V133 P170R37-Y172 HydrophobicContact CB-CE1 4.39Å; R37-Y172 WeakPolarHBondContact CD-OH 3.24Å; R37-Y172 HydrophobicContact CG-CE1 4.21Å; V46-Y172 HydrophobicContact CB-CE2 4.47Å; V46-Y172 HydrophobicContact CG1-CE2 4.29Å; V46-Y172 VanDerWaalsContact O-CE2 3.27Å; V46-Y172 WeakPolarHBondContact O-CE2 3.44Å; V46-Y172 PolarHBondContact O-OH 3.44Å; A48-Y172 VanDerWaalsContact CA-CD2 3.48Å; A48-Y172 HydrophobicContact CB-CD2 3.51Å; A48-Y172 HydrophobicContact CB-CE2 3.92Å; A48-Y172 HydrophobicContact CB-CG 3.83Å; L52-Y172 HydrophobicContact CD1-CD1 4.06Å; L52-Y172 HydrophobicContact CD1-CE1 4.33Å; L52-Y172 HydrophobicContact CD2-CD1 4.28Å; L52-Y172 HydrophobicContact CD2-CG 4.28Å; H115-Y172 AromaticContact CE1-CD2 3.47Å; H115-Y172 VanDerWaalsContact CE1-CD2 3.47Å; H115-Y172 WeakPolarHBondContact CE1-CD2 3.35Å; H115-Y172 AromaticContact CE1-CE2 3.39Å; H115-Y172 WeakPolarHBondContact CE1-CE2 3.46Å; H115-Y172 AromaticContact CE1-CZ 3.91Å; H115-Y172 PolarHBondContact CE1-O 3.21Å; H115-Y172 AromaticContact ND1-CE2 3.96Å; H115-Y172 PolarHBondContact NE2-O 2.88Å; Y129-Y172 PolarHBondContact OH-OH 2.9Å; V133-Y172 HydrophobicContact CB-CD1 4.24Å; V133-Y172 HydrophobicContact CB-CE1 3.88Å; V133-Y172 HydrophobicContact CG2-CD1 4.13Å; V133-Y172 HydrophobicContact CG2-CE1 3.66Å; V133-Y172 WeakPolarHBondContact O-CD1 3.38Å; P170-Y172 WeakPolarHBondContact CB-O 3.4Å; P170-Y172 PolarHBondContact O-N 3.15Å
173T97.1Very high95.2Very high76 Ų7672.9 Ų72.947%0.46638%0.379SS..  trans-80138.8176.5-50.40000111.4A48 E49 A175A48-T173 CarbonylContact C-O 3.34Å; E49-T173 HydrophobicContact CB-CG2 4.34Å; E49-T173 PolarHBondContact N-O 2.97Å; E49-T173 WeakPolarHBondContact OE2-CB 3.3Å; E49-T173 WeakPolarHBondContact OE2-CG2 3.46Å; T173-A175 PolarHBondContact O-N 3.36Å
174D97.2Very high95Very high51 Ų5176.4 Ų76.427%0.27340%0.396SS..BIsolated β-bridgetrans-69.1121.3178.4-174.2-10.5000112.8V46 T176V46-D174 HydrophobicContact CG1-CB 3.85Å; V46-D174 WeakPolarHBondContact CG1-OD1 3.25Å; D174-T176 WeakPolarHBondContact OD1-CB 3.36Å; D174-T176 PolarHBondContact OD1-N 2.86Å; D174-T176 PolarHBondContact OD1-OG1 3.1Å
175A97Very high94.8Very high0 Ų078.9 Ų78.90%041%0.407CS..  trans-84.2-9.3177.700000115.2P47 A48 E49 T173 N177 R178 R179 C180P47-A175 HydrophobicContact CB-CB 3.96Å; P47-A175 HydrophobicContact CG-CB 3.92Å; P47-A175 WeakPolarHBondContact O-CB 3.33Å; P47-A175 PolarHBondContact O-N 3.44Å; A48-A175 WeakPolarHBondContact O-CB 3.47Å; E49-A175 HydrophobicContact CB-CB 4.31Å; T173-A175 PolarHBondContact O-N 3.36Å; A175-N177 VanDerWaalsContact C-N 3.26Å; A175-N177 PolarHBondContact O-N 2.9Å; A175-R178 CarbonylContact O-C 3.56Å; A175-R178 WeakPolarHBondContact O-CA 3.45Å; A175-R178 PolarHBondContact O-N 3.17Å; A175-R179 HydrophobicContact CB-CB 4.1Å; A175-R179 PolarHBondContact O-N 3.45Å; A175-C180 HydrophobicContact CB-CB 4.14Å; A175-C180 PolarHBondContact O-N 2.93Å
176T95.2Very high94.6Very high63 Ų6377.2 Ų77.239%0.38740%0.404SS..THydrogen-bonded Turntrans-54.2-42.5-168.4-57.90000112D174D174-T176 WeakPolarHBondContact OD1-CB 3.36Å; D174-T176 PolarHBondContact OD1-N 2.86Å; D174-T176 PolarHBondContact OD1-OG1 3.1Å
177N93Very high94.5Very high129 Ų12979.8 Ų79.869%0.6942%0.416SS*.THydrogen-bonded Turntrans-99.212.6177.9-66.5-56.1000113.5A175A175-N177 VanDerWaalsContact C-N 3.26Å; A175-N177 PolarHBondContact O-N 2.9Å
178R94.1Very high94.6Very high146 Ų14677.9 Ų77.955%0.55141%0.412SS*.THydrogen-bonded Turntrans-131.1-109.6-175.4-60.2-171.3-174.9-170.26.4110.7E49 A175 C180 K181E49-R178 HydrophobicContact CG-CB 4.47Å; E49-R178 WeakPolarHBondContact OE1-CD 3.4Å; E49-R178 IonicContact OE1-CZ 3.72Å; E49-R178 IonicContact OE1-NE 3.81Å; E49-R178 IonicContact OE1-NH1 2.86Å; E49-R178 PolarHBondContact OE1-NH1 2.98Å; E49-R178 WeakPolarHBondContact OE2-CD 3.44Å; E49-R178 IonicContact OE2-CZ 3.33Å; E49-R178 IonicContact OE2-NE 3.57Å; E49-R178 IonicContact OE2-NH1 2.7Å; E49-R178 PolarHBondContact OE2-NH1 3.34Å; A175-R178 CarbonylContact O-C 3.56Å; A175-R178 WeakPolarHBondContact O-CA 3.45Å; A175-R178 PolarHBondContact O-N 3.17Å; R178-C180 PolarHBondContact O-N 3.38Å; R178-C180 VanDerWaalsContact O-N 3.14Å; R178-K181 VanDerWaalsContact O-CB 3.23Å; R178-K181 WeakPolarHBondContact O-CB 3.39Å; R178-K181 PolarHBondContact O-N 3.4Å
179R95.2Very high94.6Very high97 Ų9774.9 Ų74.937%0.36638%0.382SS..THydrogen-bonded Turntrans-54.5-32.7-178.1179.6-177.567.682.91.7113.1N38 C40 A48 E49 A175N38-R179 VanDerWaalsContact O-CZ 3.3Å; N38-R179 PolarHBondContact O-NH1 2.99Å; N38-R179 PolarHBondContact O-NH2 3.32Å; C40-R179 PolarHBondContact SG-NH1 2.79Å; C40-R179 VanDerWaalsContact SG-NH1 3.36Å; A48-R179 PolarHBondContact O-NE 3.25Å; A48-R179 PolarHBondContact O-NH2 2.64Å; E49-R179 WeakPolarHBondContact O-CD 2.99Å; E49-R179 PolarHBondContact O-NE 2.79Å; E49-R179 VanDerWaalsContact O-NE 3.09Å; A175-R179 HydrophobicContact CB-CB 4.1Å; A175-R179 PolarHBondContact O-N 3.45Å
180C94.9Very high94.6Very high16 Ų1678.8 Ų78.811%0.10839%0.392CS..THydrogen-bonded Turntrans-103.418.1-179.6-620000113.4C40 P47 A175 R178 I182C40-C180 VanDerWaalsContact CA-SG 3.55Å; C40-C180 HydrophobicContact CB-CB 3.63Å; C40-C180 WeakPolarHBondContact CB-SG 3.49Å; C40-C180 WeakPolarHBondContact SG-CA 3.41Å; C40-C180 WeakPolarHBondContact SG-CB 3.33Å; C40-C180 CovalentContact SG-SG 2.04Å; C40-C180 PolarHBondContact SG-SG 3.37Å; P47-C180 HydrophobicContact CB-CB 4.42Å; P47-C180 VanDerWaalsContact CB-SG 3.51Å; P47-C180 HydrophobicContact CG-CB 4Å; A175-C180 HydrophobicContact CB-CB 4.14Å; A175-C180 PolarHBondContact O-N 2.93Å; R178-C180 PolarHBondContact O-N 3.38Å; R178-C180 VanDerWaalsContact O-N 3.14Å; C180-I182 PolarHBondContact O-N 3.04Å
181K92.1Very high94.4Very high153 Ų15380 Ų8067%0.66539%0.389SS*.  trans-70.4117.9173.7-172177.6-179179.70109.4R178R178-K181 VanDerWaalsContact O-CB 3.23Å; R178-K181 WeakPolarHBondContact O-CB 3.39Å; R178-K181 PolarHBondContact O-N 3.4Å
182I81Confident94.1Very high218 Ų21887.1 Ų87.1100%1.11842%0.424SS*.  trans-85.70173.7-55.3174.2000109.2C180C180-I182 PolarHBondContact O-N 3.04Å

Retrieved 182 of 182 residues in 374.8 ms (Link to these results)

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