Q2MK72_SCHMA Loading...

Ubiquitin conjugating enzyme variant

AlphaFold DB , UniProt , Accession Q2MK72, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 149 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
1M49.1Very low53.7Low252 Ų252146.2 Ų146.2100%1.24184%0.835SS**  092.30-167.1167.9173.800106.9
2A48.5Very low54.7Low100 Ų100150.6 Ų150.683%0.82684%0.837SS**  trans-119.2113.9176.400000106.6
3A48.3Very low56.2Low88 Ų88149.6 Ų149.673%0.72784%0.837SS**  trans-70.5139.3175.100000109N5A3-N5 PolarHBondContact O-N 3.27Å
4P60Low58.1Low124 Ų124144 Ų14481%0.80581%0.812SS**  trans-70128178.426.1-30.8000110.5N6P4-N6 PolarHBondContact O-N 3.16Å
5N57.1Low60.2Low153 Ų153139.8 Ų139.882%0.81879%0.79SS**  trans-61.5106170.5-73.9-18.1000108.7A3 E7A3-N5 PolarHBondContact O-N 3.27Å; N5-E7 PolarHBondContact O-N 2.71Å
6N54.3Low62.2Low145 Ų145135.8 Ų135.878%0.77577%0.772SS**  trans-78.679.9169.7-164.236.9000107.7P4 T8P4-N6 PolarHBondContact O-N 3.16Å; N6-T8 VanDerWaalsContact C-N 3.28Å; N6-T8 PolarHBondContact O-N 3.04Å
7E50.3Low64.2Low175 Ų175130.1 Ų130.182%0.81874%0.735SS**  trans-66.993.3166.8-77.8-177.6127.200108N5 K9N5-E7 PolarHBondContact O-N 2.71Å; E7-K9 VanDerWaalsContact C-N 3.33Å; E7-K9 PolarHBondContact O-N 3.09Å
8T53.2Low66Low120 Ų120126.9 Ų126.974%0.73672%0.716SS**  trans-56.5100.2161.323.80000107.7N6 G10N6-T8 VanDerWaalsContact C-N 3.28Å; N6-T8 PolarHBondContact O-N 3.04Å; T8-G10 VanDerWaalsContact C-N 3.31Å; T8-G10 PolarHBondContact O-N 3.45Å
9K55.6Low67.5Low201 Ų201127.3 Ų127.387%0.87471%0.709SS**  trans-54.7100.8162-90-175.5174.4-178.80106.6E7 E11E7-K9 VanDerWaalsContact C-N 3.33Å; E7-K9 PolarHBondContact O-N 3.09Å; K9-E11 PolarHBondContact O-N 3.1Å
10G55.1Low68.9Low70 Ų70123 Ų12372%0.72268%0.682SS**  trans-56.3106.8170.700000107.6T8 K12T8-G10 VanDerWaalsContact C-N 3.31Å; T8-G10 PolarHBondContact O-N 3.45Å; G10-K12 PolarHBondContact O-N 2.61Å
11E58.7Low70.3Confident180 Ų180117.1 Ų117.184%0.84165%0.649SS**  trans-62.3112.6177.5-156.7169.1-155.300106.2K9 V13K9-E11 PolarHBondContact O-N 3.1Å; E11-V13 PolarHBondContact O-N 2.88Å
12K66.2Low72.5Confident199 Ų199109.3 Ų109.387%0.86561%0.612SS**  trans-71.386.8-175.5-164.3-179.4-175.5-1780107.3G10 C14G10-K12 PolarHBondContact O-N 2.61Å; K12-C14 PolarHBondContact O-N 3.14Å; K12-C14 VanDerWaalsContact O-N 3.08Å
13V74.6Confident74.8Confident138 Ų138108.5 Ų108.584%0.83659%0.594SS**  trans-59.3116.1179.4-178.90000107.7E11E11-V13 PolarHBondContact O-N 2.88Å
14C82.4Confident77.1Confident71 Ų71104.3 Ų104.348%0.4856%0.559SS.*  trans-112.5126.3-176.3-157.10000109.1K12 P16 R117K12-C14 PolarHBondContact O-N 3.14Å; K12-C14 VanDerWaalsContact O-N 3.08Å; C14-P16 WeakPolarHBondContact O-CD 3.31Å; C14-R117 PolarHBondContact SG-NH1 3.01Å; C14-R117 PolarHBondContact SG-NH2 3.05Å
15V89.2Confident78.9Confident81 Ų8199.2 Ų99.249%0.49153%0.525SS..  trans-60127178.6179.40000109.3F19 R117V15-F19 HydrophobicContact CG1-CB 3.7Å; V15-R117 PolarHBondContact O-NH2 2.91Å
16P93Very high80.8Confident76 Ų7696.2 Ų96.249%0.49451%0.506SS..  trans-65.7150.8178.5-18.329.5000112C14 N18 F19 Y20C14-P16 WeakPolarHBondContact O-CD 3.31Å; P16-N18 VanDerWaalsContact C-N 3.29Å; P16-N18 PolarHBondContact O-N 3.1Å; P16-N18 VanDerWaalsContact O-N 3.17Å; P16-F19 HydrophobicContact CB-CD2 3.96Å; P16-F19 HydrophobicContact CG-CD2 3.8Å; P16-F19 HydrophobicContact CG-CE2 4.16Å; P16-F19 PolarHBondContact O-N 2.95Å; P16-F19 VanDerWaalsContact O-N 3.09Å; P16-Y20 PolarHBondContact O-N 2.95Å
17R95.9Very high82.7Confident38 Ų3892.1 Ų92.114%0.14348%0.483CS..Hα-helixtrans-46-48.2-179172.6176.1173.9-742.4113.6F19 Y20 L21 T48 T50 C75 G76 Y79R17-F19 VanDerWaalsContact C-N 3.34Å; R17-F19 PolarHBondContact O-N 2.98Å; R17-Y20 WeakPolarHBondContact O-CB 3.31Å; R17-Y20 PolarHBondContact O-N 3.14Å; R17-L21 HydrophobicContact CG-CD1 3.69Å; R17-L21 HydrophobicContact CG-CG 4.44Å; R17-L21 PolarHBondContact O-N 3.34Å; R17-T48 PolarHBondContact NH1-O 2.84Å; R17-T48 PolarHBondContact NH2-O 3.23Å; R17-T50 PolarHBondContact NH2-OG1 3.46Å; R17-T50 VanDerWaalsContact NH2-OG1 3.16Å; R17-C75 PolarHBondContact NH2-O 3.5Å; R17-G76 PolarHBondContact NE-O 2.91Å; R17-Y79 VanDerWaalsContact CB-O 3.29Å; R17-Y79 WeakPolarHBondContact CB-O 3.18Å; R17-Y79 WeakPolarHBondContact CD-O 3.46Å; R17-Y79 WeakPolarHBondContact CG-O 3.34Å
18N95.9Very high84.8Confident73 Ų7384.3 Ų84.339%0.3945%0.449SS..Hα-helixtrans-65.1-36.8-175.2-73.614.5000112.6P16 Y20 L21 L22 L49P16-N18 VanDerWaalsContact C-N 3.29Å; P16-N18 PolarHBondContact O-N 3.1Å; P16-N18 VanDerWaalsContact O-N 3.17Å; N18-Y20 VanDerWaalsContact C-N 3.31Å; N18-Y20 PolarHBondContact O-N 2.87Å; N18-L21 PolarHBondContact O-N 3.04Å; N18-L22 WeakPolarHBondContact O-CB 3.32Å; N18-L22 VanDerWaalsContact O-CG 3.22Å; N18-L22 WeakPolarHBondContact O-CG 3.43Å; N18-L22 PolarHBondContact O-N 2.97Å; N18-L49 HydrophobicContact CB-CD1 4.48Å
19F95.5Very high86.8Confident134 Ų13484.7 Ų84.759%0.58844%0.442SS*.Hα-helixtrans-65.1-39.4175.8-74.8-85.1000111.4V15 P16 R17 L22 D23V15-F19 HydrophobicContact CG1-CB 3.7Å; P16-F19 HydrophobicContact CB-CD2 3.96Å; P16-F19 HydrophobicContact CG-CD2 3.8Å; P16-F19 HydrophobicContact CG-CE2 4.16Å; P16-F19 PolarHBondContact O-N 2.95Å; P16-F19 VanDerWaalsContact O-N 3.09Å; R17-F19 VanDerWaalsContact C-N 3.34Å; R17-F19 PolarHBondContact O-N 2.98Å; F19-L22 PolarHBondContact O-N 2.73Å; F19-D23 PolarHBondContact O-N 3.17Å; F19-D23 VanDerWaalsContact O-N 3.09Å
20Y95.2Very high88.5Confident41 Ų4182.3 Ų82.316%0.16143%0.432CS..Hα-helixtrans-61.7-46.9175.6-158.4-81.7000111.2P16 R17 N18 D23 E24 Y79 P80 R117 Y119 C120P16-Y20 PolarHBondContact O-N 2.95Å; R17-Y20 WeakPolarHBondContact O-CB 3.31Å; R17-Y20 PolarHBondContact O-N 3.14Å; N18-Y20 VanDerWaalsContact C-N 3.31Å; N18-Y20 PolarHBondContact O-N 2.87Å; Y20-D23 PolarHBondContact O-N 2.73Å; Y20-E24 HydrophobicContact CD1-CG 4.3Å; Y20-E24 WeakPolarHBondContact CD1-OE1 3.2Å; Y20-E24 HydrophobicContact CE1-CG 4.28Å; Y20-E24 WeakPolarHBondContact CE1-OE1 3.48Å; Y20-E24 WeakPolarHBondContact O-CG 3.19Å; Y20-E24 PolarHBondContact O-N 3.41Å; Y20-E24 VanDerWaalsContact O-N 3.08Å; Y20-Y79 AromaticContact CD1-CE1 3.72Å; Y20-Y79 HydrophobicContact CD1-CE1 3.72Å; Y20-Y79 HydrophobicContact CE1-CE1 4.08Å; Y20-P80 HydrophobicContact CD1-CB 4.02Å; Y20-P80 HydrophobicContact CD1-CG 4.16Å; Y20-P80 HydrophobicContact CD2-CB 4.48Å; Y20-P80 HydrophobicContact CD2-CG 3.93Å; Y20-P80 HydrophobicContact CE1-CB 4.02Å; Y20-P80 HydrophobicContact CE1-CG 4.47Å; Y20-P80 HydrophobicContact CE2-CB 4.47Å; Y20-P80 HydrophobicContact CE2-CG 4.26Å; Y20-P80 HydrophobicContact CG-CB 4.26Å; Y20-P80 HydrophobicContact CG-CG 3.88Å; Y20-R117 VanDerWaalsContact CE2-O 3.26Å; Y20-R117 WeakPolarHBondContact CE2-O 3.49Å; Y20-R117 VanDerWaalsContact CZ-O 3.31Å; Y20-R117 PolarHBondContact OH-O 2.97Å; Y20-Y119 PolarHBondContact OH-O 3.05Å; Y20-C120 HydrophobicContact CE1-CB 4.1Å
21L97.7Very high89.8Confident0 Ų080.8 Ų80.80%042%0.417CS..Hα-helixtrans-69.4-33.4179.6-71.5169.3000113.5R17 N18 E24 L25 L49 W52 C75 Y79R17-L21 HydrophobicContact CG-CD1 3.69Å; R17-L21 HydrophobicContact CG-CG 4.44Å; R17-L21 PolarHBondContact O-N 3.34Å; N18-L21 PolarHBondContact O-N 3.04Å; L21-E24 PolarHBondContact O-N 3.09Å; L21-L25 PolarHBondContact O-N 3.33Å; L21-L49 HydrophobicContact CB-CB 4.06Å; L21-L49 HydrophobicContact CB-CD1 3.89Å; L21-L49 HydrophobicContact CD1-CB 3.93Å; L21-L49 WeakPolarHBondContact CD1-O 3.29Å; L21-W52 HydrophobicContact CB-CZ2 4.18Å; L21-W52 HydrophobicContact CD2-CZ2 3.89Å; L21-W52 WeakPolarHBondContact O-CH2 3.35Å; L21-C75 HydrophobicContact CD1-CB 4.4Å; L21-C75 HydrophobicContact CD2-CB 3.8Å; L21-Y79 HydrophobicContact CD1-CD1 4.37Å; L21-Y79 HydrophobicContact CD2-CD1 3.64Å; L21-Y79 HydrophobicContact CD2-CE1 3.46Å; L21-Y79 VanDerWaalsContact CD2-CE1 3.46Å; L21-Y79 HydrophobicContact CG-CD1 3.99Å; L21-Y79 HydrophobicContact CG-CE1 4.09Å
22L96.9Very high90.9Very high89 Ų8973.1 Ų73.147%0.46638%0.383SS..Hα-helixtrans-65.9-40.9173.8-75.3170.4000111.6N18 F19 E24 L25 E26 L49N18-L22 WeakPolarHBondContact O-CB 3.32Å; N18-L22 VanDerWaalsContact O-CG 3.22Å; N18-L22 WeakPolarHBondContact O-CG 3.43Å; N18-L22 PolarHBondContact O-N 2.97Å; F19-L22 PolarHBondContact O-N 2.73Å; L22-E24 VanDerWaalsContact C-N 3.33Å; L22-L25 WeakPolarHBondContact O-CB 3.07Å; L22-L25 PolarHBondContact O-N 3.41Å; L22-E26 PolarHBondContact O-N 3.18Å; L22-L49 HydrophobicContact CD2-CD1 3.95Å; L22-L49 HydrophobicContact CG-CD1 3.87Å
23D96.2Very high91.5Very high82 Ų8273 Ų7344%0.43939%0.385SS..Hα-helixtrans-61.3-43173.6-179.371.3000111.1F19 Y20 L25 E26 Q27F19-D23 PolarHBondContact O-N 3.17Å; F19-D23 VanDerWaalsContact O-N 3.09Å; Y20-D23 PolarHBondContact O-N 2.73Å; D23-L25 VanDerWaalsContact C-N 3.34Å; D23-L25 PolarHBondContact O-N 2.94Å; D23-E26 PolarHBondContact O-N 3Å; D23-Q27 WeakPolarHBondContact O-CG 3.49Å; D23-Q27 PolarHBondContact O-N 3.19Å; D23-Q27 PolarHBondContact OD2-NE2 2.86Å
24E97Very high91.9Very high1 Ų172.7 Ų72.71%0.00538%0.375CS..Hα-helixtrans-65-34.6174.5-69.3-172.5-114.800113.7Y20 L21 L22 Q27 G28 W39 W52 Y79 C120 I121Y20-E24 HydrophobicContact CD1-CG 4.3Å; Y20-E24 WeakPolarHBondContact CD1-OE1 3.2Å; Y20-E24 HydrophobicContact CE1-CG 4.28Å; Y20-E24 WeakPolarHBondContact CE1-OE1 3.48Å; Y20-E24 WeakPolarHBondContact O-CG 3.19Å; Y20-E24 PolarHBondContact O-N 3.41Å; Y20-E24 VanDerWaalsContact O-N 3.08Å; L21-E24 PolarHBondContact O-N 3.09Å; L22-E24 VanDerWaalsContact C-N 3.33Å; E24-Q27 PolarHBondContact O-N 3.03Å; E24-G28 PolarHBondContact O-N 2.93Å; E24-W39 PolarHBondContact O-NE1 3.29Å; E24-W52 HydrophobicContact CB-CH2 4.36Å; E24-Y79 VanDerWaalsContact CD-OH 3.25Å; E24-Y79 WeakPolarHBondContact OE1-CE1 3.3Å; E24-Y79 VanDerWaalsContact OE1-CZ 3.23Å; E24-Y79 PolarHBondContact OE1-OH 2.95Å; E24-Y79 PolarHBondContact OE2-OH 2.78Å; E24-C120 HydrophobicContact CG-CB 3.91Å; E24-C120 WeakPolarHBondContact OE2-CB 3.37Å; E24-I121 WeakPolarHBondContact OE2-CB 3.28Å; E24-I121 WeakPolarHBondContact OE2-CG1 3.31Å; E24-I121 PolarHBondContact OE2-N 3.17Å
25L97.2Very high92.2Very high17 Ų1772 Ų729%0.08938%0.379CS..Hα-helixtrans-63.9-46.3174.3-177.256000110.5L21 L22 D23 Q27 G28 Q29 L41 W52L21-L25 PolarHBondContact O-N 3.33Å; L22-L25 WeakPolarHBondContact O-CB 3.07Å; L22-L25 PolarHBondContact O-N 3.41Å; D23-L25 VanDerWaalsContact C-N 3.34Å; D23-L25 PolarHBondContact O-N 2.94Å; L25-Q27 VanDerWaalsContact C-N 3.33Å; L25-Q27 PolarHBondContact O-N 2.83Å; L25-G28 PolarHBondContact O-N 2.87Å; L25-Q29 HydrophobicContact CD1-CG 4.39Å; L25-Q29 WeakPolarHBondContact O-CG 3.43Å; L25-Q29 PolarHBondContact O-N 2.72Å; L25-L41 HydrophobicContact CD1-CD1 4.33Å; L25-L41 HydrophobicContact CD1-CG 4.02Å; L25-L41 HydrophobicContact CD2-CD1 3.77Å; L25-L41 HydrophobicContact CD2-CG 4.31Å; L25-W52 HydrophobicContact CB-CH2 3.67Å; L25-W52 HydrophobicContact CB-CZ3 4.14Å; L25-W52 HydrophobicContact CD1-CH2 4.15Å; L25-W52 HydrophobicContact CD1-CZ3 3.9Å; L25-W52 HydrophobicContact CG-CH2 4.47Å
26E96.2Very high92.5Very high89 Ų8968.4 Ų68.442%0.41636%0.358SS..Hα-helixtrans-61.5-43178.3-171.3-175.2178.300111.1L22 D23 G28 Q29 K30L22-E26 PolarHBondContact O-N 3.18Å; D23-E26 PolarHBondContact O-N 3Å; E26-G28 VanDerWaalsContact C-N 3.34Å; E26-G28 PolarHBondContact O-N 3.03Å; E26-Q29 PolarHBondContact O-N 2.65Å; E26-K30 VanDerWaalsContact CD-NZ 3.26Å; E26-K30 HydrophobicContact CG-CD 4.34Å; E26-K30 WeakPolarHBondContact O-CG 3.41Å; E26-K30 PolarHBondContact O-N 3.43Å; E26-K30 WeakPolarHBondContact OE1-CE 3.35Å; E26-K30 IonicContact OE1-NZ 3.37Å; E26-K30 PolarHBondContact OE1-NZ 3.48Å
27Q95Very high92.7Very high60 Ų6065 Ų6528%0.2834%0.336SS..Hα-helixtrans-59.9-42.9173.6-70.1177.162.700112D23 E24 L25 K30 G31 W39D23-Q27 WeakPolarHBondContact O-CG 3.49Å; D23-Q27 PolarHBondContact O-N 3.19Å; D23-Q27 PolarHBondContact OD2-NE2 2.86Å; E24-Q27 PolarHBondContact O-N 3.03Å; L25-Q27 VanDerWaalsContact C-N 3.33Å; L25-Q27 PolarHBondContact O-N 2.83Å; Q27-K30 PolarHBondContact O-N 3.05Å; Q27-G31 PolarHBondContact O-N 2.89Å; Q27-W39 HydrophobicContact CB-CZ2 3.78Å
28G95.3Very high92.8Very high11 Ų1165.5 Ų65.511%0.11335%0.345CS..Hα-helixtrans-63.4-40.8177.300000112.8E24 L25 E26 G31E24-G28 PolarHBondContact O-N 2.93Å; L25-G28 PolarHBondContact O-N 2.87Å; E26-G28 VanDerWaalsContact C-N 3.34Å; E26-G28 PolarHBondContact O-N 3.03Å; G28-G31 PolarHBondContact O-N 2.91Å; G28-G31 VanDerWaalsContact O-N 3.14Å
29Q93.5Very high92.9Very high127 Ų12762.8 Ų62.859%0.59333%0.329SS*.Hα-helixtrans-69.9-35.2178.4-72.7175.8-12.300113.4L25 E26 G31L25-Q29 HydrophobicContact CD1-CG 4.39Å; L25-Q29 WeakPolarHBondContact O-CG 3.43Å; L25-Q29 PolarHBondContact O-N 2.72Å; E26-Q29 PolarHBondContact O-N 2.65Å; Q29-G31 PolarHBondContact O-N 3.18Å
30K91.9Very high93Very high151 Ų15157.3 Ų57.366%0.65731%0.311SS*.Hα-helixtrans-67.2-20.6171.4-72.4171.5-176.2167.90112.2E26 Q27E26-K30 VanDerWaalsContact CD-NZ 3.26Å; E26-K30 HydrophobicContact CG-CD 4.34Å; E26-K30 WeakPolarHBondContact O-CG 3.41Å; E26-K30 PolarHBondContact O-N 3.43Å; E26-K30 WeakPolarHBondContact OE1-CE 3.35Å; E26-K30 IonicContact OE1-NZ 3.37Å; E26-K30 PolarHBondContact OE1-NZ 3.48Å; Q27-K30 PolarHBondContact O-N 3.05Å
31G82.4Confident93.1Very high39 Ų3956.2 Ų56.240%0.40231%0.308SS..  trans80.2161.2-177.700000113.1Q27 G28 Q29Q27-G31 PolarHBondContact O-N 2.89Å; G28-G31 PolarHBondContact O-N 2.91Å; G28-G31 VanDerWaalsContact O-N 3.14Å; Q29-G31 PolarHBondContact O-N 3.18Å
32S81.4Confident93.1Very high18 Ų1860.4 Ų60.413%0.12633%0.327CS..  trans-80137.1172.5-176.10000110.5E34 G35 I37S32-E34 PolarHBondContact O-N 2.84Å; S32-E34 VanDerWaalsContact O-N 3.15Å; S32-G35 PolarHBondContact O-N 3.37Å; S32-I37 VanDerWaalsContact CB-O 3.31Å; S32-I37 WeakPolarHBondContact CB-O 3.38Å
33Q79.2Confident93Very high198 Ų19860.4 Ų60.493%0.92533%0.328SS*.THydrogen-bonded Turntrans-54.7-33.9177.7-68.7-177.1-11.900113.2
34E83Confident92.8Very high131 Ų13162.8 Ų62.861%0.61234%0.337SS*.THydrogen-bonded Turntrans-84.8-12.2179.8-65.5177.5-164.200113.4S32 S36S32-E34 PolarHBondContact O-N 2.84Å; S32-E34 VanDerWaalsContact O-N 3.15Å; E34-S36 PolarHBondContact O-N 2.68Å; E34-S36 PolarHBondContact OE2-OG 3.12Å
35G88.8Confident92.7Very high56 Ų5666.7 Ų66.758%0.57737%0.37SS*.SBendtrans63.46.5-175.200000115.3S32S32-G35 PolarHBondContact O-N 3.37Å
36S95.1Very high92.4Very high6 Ų667.5 Ų67.54%0.04238%0.375CS..SBendtrans-85.2-16.8-173.665.20000114.1E34 L57E34-S36 PolarHBondContact O-N 2.68Å; E34-S36 PolarHBondContact OE2-OG 3.12Å; S36-L57 PolarHBondContact O-N 3.47Å
37I97.8Very high92.2Very high5 Ų567.3 Ų67.33%0.02639%0.388CS..EExtended strand (participates in β ladder)trans-140.2150.8176.762.5163.5000109.9S32 W39 M55 I56 R122 L125 L126S32-I37 VanDerWaalsContact CB-O 3.31Å; S32-I37 WeakPolarHBondContact CB-O 3.38Å; I37-W39 HydrophobicContact CD1-CE3 4.33Å; I37-W39 HydrophobicContact CD1-CZ3 3.87Å; I37-W39 HydrophobicContact CG1-CZ3 4.19Å; I37-M55 VanDerWaalsContact CA-O 3.28Å; I37-M55 WeakPolarHBondContact CA-O 3.41Å; I37-I56 HydrophobicContact CG2-CG1 4.07Å; I37-R122 HydrophobicContact CD1-CG 4.03Å; I37-L125 HydrophobicContact CB-CB 4.21Å; I37-L125 HydrophobicContact CB-CD1 4.48Å; I37-L125 HydrophobicContact CD1-CB 3.74Å; I37-L125 HydrophobicContact CD1-CD1 4.48Å; I37-L125 HydrophobicContact CG2-CB 4.13Å; I37-L126 HydrophobicContact CD1-CD2 3.72Å; I37-L126 HydrophobicContact CD1-CG 3.66Å; I37-L126 HydrophobicContact CG1-CD2 4.22Å
38S97.6Very high92.3Very high47 Ų4767.9 Ų67.933%0.32940%0.396SS..EExtended strand (participates in β ladder)trans-145.2159.2169.663.10000110G54 M55 L125S38-G54 CarbonylContact O-C 3.57Å; S38-G54 WeakPolarHBondContact O-CA 3.05Å; S38-M55 PolarHBondContact N-O 3.17Å; S38-M55 PolarHBondContact O-N 2.96Å; S38-M55 WeakPolarHBondContact OG-CB 3.3Å; S38-L125 WeakPolarHBondContact O-CD1 3.28Å
39W98Very high92.4Very high16 Ų1668 Ų686%0.06139%0.394CS..EExtended strand (participates in β ladder)trans-154.5158.3174.263.597.5000111.1E24 Q27 I37 W52 N53 I121 R122 L125E24-W39 PolarHBondContact O-NE1 3.29Å; Q27-W39 HydrophobicContact CB-CZ2 3.78Å; I37-W39 HydrophobicContact CD1-CE3 4.33Å; I37-W39 HydrophobicContact CD1-CZ3 3.87Å; I37-W39 HydrophobicContact CG1-CZ3 4.19Å; W39-W52 AromaticContact CD1-CE3 3.96Å; W39-W52 AromaticContact CD1-CZ3 3.86Å; W39-N53 CarbonylContact C-O 3.47Å; W39-N53 WeakPolarHBondContact CA-O 3.3Å; W39-N53 WeakPolarHBondContact CB-O 3.15Å; W39-I121 HydrophobicContact CB-CG2 3.78Å; W39-I121 HydrophobicContact CD2-CG2 4.04Å; W39-I121 HydrophobicContact CG-CB 4.44Å; W39-I121 HydrophobicContact CG-CG2 3.52Å; W39-R122 HydrophobicContact CH2-CB 3.54Å; W39-R122 HydrophobicContact CH2-CG 3.55Å; W39-R122 HydrophobicContact CZ2-CB 3.83Å; W39-R122 HydrophobicContact CZ2-CG 4.33Å; W39-R122 HydrophobicContact CZ3-CB 3.99Å; W39-R122 HydrophobicContact CZ3-CG 3.87Å; W39-L125 HydrophobicContact CB-CD1 3.9Å; W39-L125 HydrophobicContact CD2-CD1 4.34Å; W39-L125 HydrophobicContact CE3-CD1 3.89Å; W39-L125 HydrophobicContact CG-CD1 4.38Å
40G97.6Very high92.6Very high20 Ų2063.1 Ų63.121%0.20637%0.372CS..EExtended strand (participates in β ladder)trans-170.2171.8176.600000111.5W52 N53G40-W52 CarbonylContact O-C 3.56Å; G40-W52 VanDerWaalsContact O-CA 3.3Å; G40-W52 WeakPolarHBondContact O-CA 3.36Å; G40-N53 PolarHBondContact N-O 3.08Å; G40-N53 PolarHBondContact O-N 2.82Å
41L97.8Very high92.9Very high18 Ų1861 Ų619%0.09436%0.363CS..EExtended strand (participates in β ladder)trans-63.8140.9175.5-69.8172.4000110.7L25 N43 M44 L49 W52L25-L41 HydrophobicContact CD1-CD1 4.33Å; L25-L41 HydrophobicContact CD1-CG 4.02Å; L25-L41 HydrophobicContact CD2-CD1 3.77Å; L25-L41 HydrophobicContact CD2-CG 4.31Å; L41-N43 VanDerWaalsContact C-N 3.3Å; L41-M44 HydrophobicContact CB-SD 4.24Å; L41-M44 HydrophobicContact CD1-SD 4.3Å; L41-L49 HydrophobicContact CD1-CD2 3.55Å; L41-L49 HydrophobicContact CD2-CB 4.19Å; L41-L49 HydrophobicContact CD2-CD2 4.02Å; L41-L49 HydrophobicContact CG-CD2 4.37Å; L41-W52 HydrophobicContact CD2-CD2 3.89Å; L41-W52 HydrophobicContact CD2-CE3 4.3Å; L41-W52 HydrophobicContact CD2-CG 4.46Å; L41-W52 HydrophobicContact CD2-CH2 4.15Å; L41-W52 HydrophobicContact CD2-CZ2 3.67Å; L41-W52 HydrophobicContact CD2-CZ3 4.42Å; L41-W52 HydrophobicContact CG-CH2 4.42Å; L41-W52 HydrophobicContact CG-CZ2 4.41Å; L41-W52 HydrophobicContact CG-CZ3 4.46Å
42E97.2Very high93.7Very high88 Ų8859.2 Ų59.241%0.41134%0.344SS..SBendtrans-64.5-39.9170.4172.5172.4-159.600111.3K51 R72E42-K51 HydrophobicContact CB-CB 4.07Å; E42-K51 PolarHBondContact N-O 3.4Å; E42-K51 WeakPolarHBondContact OE2-CB 3.47Å; E42-K51 WeakPolarHBondContact OE2-CD 3.4Å; E42-R72 VanDerWaalsContact CG-NH1 3.35Å; E42-R72 IonicContact OE1-CZ 3.47Å; E42-R72 IonicContact OE1-NH1 3.79Å; E42-R72 PolarHBondContact OE1-NH1 2.72Å; E42-R72 IonicContact OE1-NH2 3.41Å; E42-R72 IonicContact OE2-NH1 2.9Å; E42-R72 PolarHBondContact OE2-NH1 2.78Å
43N95.8Very high94.5Very high89 Ų8961 Ų6148%0.47635%0.352SS..  trans-131.4114.9177179.34.1000109.5L41 A45 D46L41-N43 VanDerWaalsContact C-N 3.3Å; N43-A45 PolarHBondContact O-N 3.02Å; N43-A45 VanDerWaalsContact O-N 3.14Å; N43-A45 WeakPolarHBondContact OD1-CB 3.36Å; N43-A45 PolarHBondContact OD1-N 3.5Å; N43-D46 HydrophobicContact CB-CB 4.27Å; N43-D46 VanDerWaalsContact O-CB 3.32Å; N43-D46 WeakPolarHBondContact O-CB 3.22Å; N43-D46 PolarHBondContact O-N 2.76Å
44M91.9Very high95.4Very high131 Ų13151.5 Ų51.565%0.64531%0.308SS*.THydrogen-bonded Turntrans-63.4-17.6179-69.6-65-69.200113.8L41L41-M44 HydrophobicContact CB-SD 4.24Å; L41-M44 HydrophobicContact CD1-SD 4.3Å
45A93.3Very high96.1Very high84 Ų8448.8 Ų48.869%0.69430%0.296SS*.THydrogen-bonded Turntrans-88.9-3.4174.600000113.5N43 A47N43-A45 PolarHBondContact O-N 3.02Å; N43-A45 VanDerWaalsContact O-N 3.14Å; N43-A45 WeakPolarHBondContact OD1-CB 3.36Å; N43-A45 PolarHBondContact OD1-N 3.5Å; A45-A47 PolarHBondContact O-N 3.49Å
46D92.3Very high96.6Very high34 Ų3446.1 Ų46.118%0.18227%0.269CS..  trans-72.897.5177177.719.8000111.1N43 T48 L49 T50N43-D46 HydrophobicContact CB-CB 4.27Å; N43-D46 VanDerWaalsContact O-CB 3.32Å; N43-D46 WeakPolarHBondContact O-CB 3.22Å; N43-D46 PolarHBondContact O-N 2.76Å; D46-T48 VanDerWaalsContact CG-OG1 3.23Å; D46-T48 PolarHBondContact O-N 2.88Å; D46-T48 VanDerWaalsContact O-N 3.14Å; D46-T48 WeakPolarHBondContact OD1-CA 3.39Å; D46-T48 VanDerWaalsContact OD1-CB 3.31Å; D46-T48 WeakPolarHBondContact OD1-CB 3.27Å; D46-T48 PolarHBondContact OD1-N 2.78Å; D46-T48 PolarHBondContact OD1-OG1 3.44Å; D46-T48 PolarHBondContact OD2-OG1 3.34Å; D46-T48 VanDerWaalsContact OD2-OG1 3.09Å; D46-L49 PolarHBondContact O-N 3.38Å; D46-L49 VanDerWaalsContact O-N 3.1Å; D46-L49 PolarHBondContact OD2-N 2.9Å; D46-T50 PolarHBondContact OD2-N 3.36Å
47A92.4Very high96.7Very high84 Ų8449.6 Ų49.669%0.69429%0.287SS*.THydrogen-bonded Turntrans-63.4-16.4176.200000113.7A45 L49A45-A47 PolarHBondContact O-N 3.49Å; A47-L49 VanDerWaalsContact C-N 3.34Å
48T95.2Very high96.6Very high72 Ų7249.6 Ų49.644%0.44229%0.288SS..THydrogen-bonded Turntrans-82.8-14.2177.476.40000112.6R17 D46 T50R17-T48 PolarHBondContact NH1-O 2.84Å; R17-T48 PolarHBondContact NH2-O 3.23Å; D46-T48 VanDerWaalsContact CG-OG1 3.23Å; D46-T48 PolarHBondContact O-N 2.88Å; D46-T48 VanDerWaalsContact O-N 3.14Å; D46-T48 WeakPolarHBondContact OD1-CA 3.39Å; D46-T48 VanDerWaalsContact OD1-CB 3.31Å; D46-T48 WeakPolarHBondContact OD1-CB 3.27Å; D46-T48 PolarHBondContact OD1-N 2.78Å; D46-T48 PolarHBondContact OD1-OG1 3.44Å; D46-T48 PolarHBondContact OD2-OG1 3.34Å; D46-T48 VanDerWaalsContact OD2-OG1 3.09Å; T48-T50 VanDerWaalsContact CB-OG1 3.31Å; T48-T50 WeakPolarHBondContact CB-OG1 3.19Å; T48-T50 PolarHBondContact O-N 2.9Å; T48-T50 PolarHBondContact O-OG1 3.35Å; T48-T50 WeakPolarHBondContact OG1-CB 3.38Å; T48-T50 PolarHBondContact OG1-OG1 3.09Å
49L97.7Very high96.6Very high14 Ų1447.5 Ų47.57%0.07327%0.273CS..  trans52.835.9-179.8-50.9173.5000112.2N18 L21 L22 L41 D46 A47 W52N18-L49 HydrophobicContact CB-CD1 4.48Å; L21-L49 HydrophobicContact CB-CB 4.06Å; L21-L49 HydrophobicContact CB-CD1 3.89Å; L21-L49 HydrophobicContact CD1-CB 3.93Å; L21-L49 WeakPolarHBondContact CD1-O 3.29Å; L22-L49 HydrophobicContact CD2-CD1 3.95Å; L22-L49 HydrophobicContact CG-CD1 3.87Å; L41-L49 HydrophobicContact CD1-CD2 3.55Å; L41-L49 HydrophobicContact CD2-CB 4.19Å; L41-L49 HydrophobicContact CD2-CD2 4.02Å; L41-L49 HydrophobicContact CG-CD2 4.37Å; D46-L49 PolarHBondContact O-N 3.38Å; D46-L49 VanDerWaalsContact O-N 3.1Å; D46-L49 PolarHBondContact OD2-N 2.9Å; A47-L49 VanDerWaalsContact C-N 3.34Å; L49-W52 PolarHBondContact O-NE1 3.08Å
50T97.9Very high96.5Very high24 Ų2451.3 Ų51.315%0.14730%0.298CS..  trans-91.4-40.6-166.6-63.10000111.8R17 D46 T48 E74 C75R17-T50 PolarHBondContact NH2-OG1 3.46Å; R17-T50 VanDerWaalsContact NH2-OG1 3.16Å; D46-T50 PolarHBondContact OD2-N 3.36Å; T48-T50 VanDerWaalsContact CB-OG1 3.31Å; T48-T50 WeakPolarHBondContact CB-OG1 3.19Å; T48-T50 PolarHBondContact O-N 2.9Å; T48-T50 PolarHBondContact O-OG1 3.35Å; T48-T50 WeakPolarHBondContact OG1-CB 3.38Å; T48-T50 PolarHBondContact OG1-OG1 3.09Å; T50-E74 HydrophobicContact CG2-CG 3.7Å; T50-E74 WeakPolarHBondContact O-CA 3.35Å; T50-C75 PolarHBondContact O-N 2.98Å
51K98.6Very high96.4Very high107 Ų10761.7 Ų61.747%0.46533%0.331SS..EExtended strand (participates in β ladder)trans-105.9127.5-172.9-62.5-175.2178.4-177.70111.8E42E42-K51 HydrophobicContact CB-CB 4.07Å; E42-K51 PolarHBondContact N-O 3.4Å; E42-K51 WeakPolarHBondContact OE2-CB 3.47Å; E42-K51 WeakPolarHBondContact OE2-CD 3.4Å
52W98.7Very high96.3Very high1 Ų162 Ų620%0.00433%0.334CS..EExtended strand (participates in β ladder)trans-128.8148.1-174.4-63.277.4000110.8L21 E24 L25 W39 G40 L41 L49 I73 I121L21-W52 HydrophobicContact CB-CZ2 4.18Å; L21-W52 HydrophobicContact CD2-CZ2 3.89Å; L21-W52 WeakPolarHBondContact O-CH2 3.35Å; E24-W52 HydrophobicContact CB-CH2 4.36Å; L25-W52 HydrophobicContact CB-CH2 3.67Å; L25-W52 HydrophobicContact CB-CZ3 4.14Å; L25-W52 HydrophobicContact CD1-CH2 4.15Å; L25-W52 HydrophobicContact CD1-CZ3 3.9Å; L25-W52 HydrophobicContact CG-CH2 4.47Å; W39-W52 AromaticContact CD1-CE3 3.96Å; W39-W52 AromaticContact CD1-CZ3 3.86Å; G40-W52 CarbonylContact O-C 3.56Å; G40-W52 VanDerWaalsContact O-CA 3.3Å; G40-W52 WeakPolarHBondContact O-CA 3.36Å; L41-W52 HydrophobicContact CD2-CD2 3.89Å; L41-W52 HydrophobicContact CD2-CE3 4.3Å; L41-W52 HydrophobicContact CD2-CG 4.46Å; L41-W52 HydrophobicContact CD2-CH2 4.15Å; L41-W52 HydrophobicContact CD2-CZ2 3.67Å; L41-W52 HydrophobicContact CD2-CZ3 4.42Å; L41-W52 HydrophobicContact CG-CH2 4.42Å; L41-W52 HydrophobicContact CG-CZ2 4.41Å; L41-W52 HydrophobicContact CG-CZ3 4.46Å; L49-W52 PolarHBondContact O-NE1 3.08Å; W52-I73 HydrophobicContact CB-CB 4.04Å; W52-I73 PolarHBondContact N-O 2.85Å; W52-I73 PolarHBondContact O-N 2.53Å; W52-I121 HydrophobicContact CB-CD1 4.33Å; W52-I121 HydrophobicContact CD2-CD1 3.52Å; W52-I121 HydrophobicContact CE3-CD1 3.76Å; W52-I121 HydrophobicContact CG-CD1 3.78Å; W52-I121 HydrophobicContact CH2-CD1 4.46Å; W52-I121 HydrophobicContact CZ2-CD1 4.32Å; W52-I121 HydrophobicContact CZ3-CD1 4.23Å
53N98.4Very high96.3Very high55 Ų5559.7 Ų59.729%0.29433%0.326SS..EExtended strand (participates in β ladder)trans-103.1133.1167.6-65.5-24.8000108.4W39 G40 L71 R72W39-N53 CarbonylContact C-O 3.47Å; W39-N53 WeakPolarHBondContact CA-O 3.3Å; W39-N53 WeakPolarHBondContact CB-O 3.15Å; G40-N53 PolarHBondContact N-O 3.08Å; G40-N53 PolarHBondContact O-N 2.82Å; N53-L71 WeakPolarHBondContact CA-O 3.45Å; N53-R72 WeakPolarHBondContact OD1-CD 3.38Å; N53-R72 VanDerWaalsContact OD1-CZ 3.25Å; N53-R72 PolarHBondContact OD1-NE 2.93Å; N53-R72 PolarHBondContact OD1-NH1 3.24Å
54G98.3Very high96.4Very high0 Ų055.4 Ų55.40%030%0.304CS..EExtended strand (participates in β ladder)trans-115149.1168.600000110.1S38 D70 L71S38-G54 CarbonylContact O-C 3.57Å; S38-G54 WeakPolarHBondContact O-CA 3.05Å; G54-D70 CarbonylContact O-C 3.54Å; G54-D70 WeakPolarHBondContact O-CA 3.36Å; G54-L71 PolarHBondContact N-O 2.87Å; G54-L71 PolarHBondContact O-N 3Å
55M98Very high96.6Very high73 Ų7352.6 Ų52.636%0.3629%0.289SS..EExtended strand (participates in β ladder)trans-127.8141.2170.4-54.1177.365.900109.5I37 S38 I68 Y69 D70I37-M55 VanDerWaalsContact CA-O 3.28Å; I37-M55 WeakPolarHBondContact CA-O 3.41Å; S38-M55 PolarHBondContact N-O 3.17Å; S38-M55 PolarHBondContact O-N 2.96Å; S38-M55 WeakPolarHBondContact OG-CB 3.3Å; M55-I68 HydrophobicContact CE-CG2 3.35Å; M55-Y69 CarbonylContact C-O 3.59Å; M55-Y69 WeakPolarHBondContact CA-O 3.15Å; M55-D70 WeakPolarHBondContact CG-OD1 3.45Å
56I98.2Very high96.6Very high0 Ų054.8 Ų54.80%029%0.289CS..EExtended strand (participates in β ladder)trans-126.2124.6173.7-61.5177.6000108.7I37 Y69 L71 L125 V128 R129 M132I37-I56 HydrophobicContact CG2-CG1 4.07Å; I56-Y69 PolarHBondContact N-O 3.48Å; I56-Y69 PolarHBondContact O-N 3.5Å; I56-L71 HydrophobicContact CB-CD1 4.42Å; I56-L71 HydrophobicContact CD1-CD1 3.83Å; I56-L71 HydrophobicContact CD1-CD2 4.4Å; I56-L71 HydrophobicContact CG1-CD1 3.77Å; I56-L125 HydrophobicContact CD1-CD2 3.97Å; I56-L125 HydrophobicContact CG1-CD2 3.98Å; I56-V128 HydrophobicContact CD1-CB 3.91Å; I56-V128 HydrophobicContact CD1-CG1 3.57Å; I56-R129 HydrophobicContact CG2-CB 3.94Å; I56-R129 HydrophobicContact CG2-CG 3.87Å; I56-M132 HydrophobicContact CG2-SD 3.8Å
57L97.6Very high96.9Very high80 Ų8055.9 Ų55.942%0.41929%0.291SS..EExtended strand (participates in β ladder)trans-79.9120.2164-176.964000108.8S36 I68 R129S36-L57 PolarHBondContact O-N 3.47Å; L57-I68 HydrophobicContact CD1-CG1 4.22Å; L57-R129 PolarHBondContact O-NE 2.93Å
58G97.3Very high97.1Very high4 Ų456.3 Ų56.34%0.04128%0.28CS..PPolyproline II helixtrans-53.5134.2-178.200000112.4F64 R67G58-F64 WeakPolarHBondContact CA-O 3.29Å; G58-R67 PolarHBondContact N-O 2.79Å
59P97Very high97.3Very high4 Ų453 Ų533%0.02626%0.259CS..PPolyproline II helixtrans-61.9147.6-178.3-20.631.2000113T62 E65 R129 M132 S133P59-T62 HydrophobicContact CB-CG2 3.92Å; P59-T62 PolarHBondContact O-OG1 2.86Å; P59-E65 WeakPolarHBondContact O-CA 3.44Å; P59-E65 WeakPolarHBondContact O-CB 3.46Å; P59-R129 HydrophobicContact CG-CG 3.84Å; P59-M132 HydrophobicContact CG-CB 4Å; P59-S133 WeakPolarHBondContact CB-OG 3.3Å; P59-S133 VanDerWaalsContact CG-OG 3.29Å; P59-S133 WeakPolarHBondContact CG-OG 3.42Å
60T95.5Very high97.3Very high96 Ų9655.3 Ų55.359%0.58927%0.272SS*.THydrogen-bonded Turntrans-66.3152.7175.356.80000111.6T62 E65T60-T62 PolarHBondContact O-N 2.92Å; T60-E65 WeakPolarHBondContact CA-OE1 3.33Å; T60-E65 VanDerWaalsContact CB-OE1 3.25Å; T60-E65 WeakPolarHBondContact CB-OE1 3.44Å; T60-E65 WeakPolarHBondContact CG2-OE1 3.36Å
61R94.8Very high97.4Very high237 Ų23754.2 Ų54.289%0.89427%0.265SS*.THydrogen-bonded Turntrans59.230.7-177.6-50.9178.6-179.6-178.1-0.6113.6E65R61-E65 WeakPolarHBondContact CA-OE2 3.3Å; R61-E65 VanDerWaalsContact N-CD 3.28Å; R61-E65 PolarHBondContact N-OE1 2.76Å; R61-E65 PolarHBondContact N-OE2 2.92Å
62T96.8Very high97.4Very high24 Ų2453 Ų5315%0.14726%0.258CS..SBendtrans-129.7162.9174.174.20000109.9P59 T60 F64 E65P59-T62 HydrophobicContact CB-CG2 3.92Å; P59-T62 PolarHBondContact O-OG1 2.86Å; T60-T62 PolarHBondContact O-N 2.92Å; T62-F64 PolarHBondContact O-N 3.15Å; T62-F64 WeakPolarHBondContact OG1-CD2 3.26Å; T62-F64 PolarHBondContact OG1-N 2.9Å; T62-E65 VanDerWaalsContact O-CB 3.31Å; T62-E65 WeakPolarHBondContact O-CB 3.26Å; T62-E65 PolarHBondContact O-N 3.32Å; T62-E65 VanDerWaalsContact O-N 3.07Å
63P97.2Very high97.4Very high40 Ų4053.1 Ų53.126%0.2626%0.258SS..THydrogen-bonded Turntrans-58.9-12.1171.8-24.835.8000114.5S138 Q142P63-S138 VanDerWaalsContact CG-O 3.24Å; P63-S138 WeakPolarHBondContact CG-O 3.41Å; P63-Q142 HydrophobicContact CB-CG 3.95Å
64F97.4Very high97.4Very high0 Ų054.9 Ų54.90%027%0.265CS..THydrogen-bonded Turntrans-94-8.9-179.1-45.7-77.8000113.1G58 T62 R67 Y69 I92 M94 M132 N137 Q142G58-F64 WeakPolarHBondContact CA-O 3.29Å; T62-F64 PolarHBondContact O-N 3.15Å; T62-F64 WeakPolarHBondContact OG1-CD2 3.26Å; T62-F64 PolarHBondContact OG1-N 2.9Å; F64-R67 WeakPolarHBondContact O-CB 3.32Å; F64-R67 PolarHBondContact O-N 3.38Å; F64-Y69 HydrophobicContact CB-CE2 3.91Å; F64-Y69 HydrophobicContact CD1-CE2 4.33Å; F64-Y69 AromaticContact CD1-CZ 3.91Å; F64-Y69 WeakPolarHBondContact CD1-OH 3.45Å; F64-I92 HydrophobicContact CD1-CD1 3.99Å; F64-I92 HydrophobicContact CD1-CG1 4.12Å; F64-I92 HydrophobicContact CE1-CD1 3.76Å; F64-I92 HydrophobicContact CE1-CG1 3.7Å; F64-M94 HydrophobicContact CZ-CB 4.47Å; F64-M132 HydrophobicContact CB-CE 3.44Å; F64-M132 VanDerWaalsContact CB-CE 3.44Å; F64-M132 HydrophobicContact CD1-CE 3.7Å; F64-M132 HydrophobicContact CD2-CB 3.83Å; F64-M132 HydrophobicContact CD2-CE 4.05Å; F64-M132 HydrophobicContact CD2-CG 4.49Å; F64-M132 HydrophobicContact CE1-CE 4.48Å; F64-M132 HydrophobicContact CE2-CB 3.99Å; F64-M132 WeakPolarHBondContact CE2-O 3.37Å; F64-M132 HydrophobicContact CG-CB 4.43Å; F64-M132 HydrophobicContact CG-CE 3.45Å; F64-M132 VanDerWaalsContact CG-CE 3.45Å; F64-N137 HydrophobicContact CE2-CB 3.91Å; F64-N137 HydrophobicContact CZ-CB 3.99Å; F64-Q142 HydrophobicContact CD1-CG 4.2Å; F64-Q142 HydrophobicContact CE1-CG 4.23Å; F64-Q142 VanDerWaalsContact CE1-NE2 3.31Å
65E96Very high97.4Very high72 Ų7254.9 Ų54.934%0.33627%0.265SS..THydrogen-bonded Turntrans-52.9142.6-175.1-178.7163.9-149.400112.4P59 T60 R61 T62 R67P59-E65 WeakPolarHBondContact O-CA 3.44Å; P59-E65 WeakPolarHBondContact O-CB 3.46Å; T60-E65 WeakPolarHBondContact CA-OE1 3.33Å; T60-E65 VanDerWaalsContact CB-OE1 3.25Å; T60-E65 WeakPolarHBondContact CB-OE1 3.44Å; T60-E65 WeakPolarHBondContact CG2-OE1 3.36Å; R61-E65 WeakPolarHBondContact CA-OE2 3.3Å; R61-E65 VanDerWaalsContact N-CD 3.28Å; R61-E65 PolarHBondContact N-OE1 2.76Å; R61-E65 PolarHBondContact N-OE2 2.92Å; T62-E65 VanDerWaalsContact O-CB 3.31Å; T62-E65 WeakPolarHBondContact O-CB 3.26Å; T62-E65 PolarHBondContact O-N 3.32Å; T62-E65 VanDerWaalsContact O-N 3.07Å; E65-R67 PolarHBondContact O-N 3.04Å
66N94.5Very high97.4Very high130 Ų13052 Ų5270%0.69525%0.254SS*.THydrogen-bonded Turntrans61.116.3-178.1-57.3-38.5000115.5
67R97.3Very high97.3Very high57 Ų5757.8 Ų57.822%0.21529%0.292CS..  trans-112147.4175.2-58.9173.5178-145.70.9111.5G58 F64 E65 Y69 P143 E145G58-R67 PolarHBondContact N-O 2.79Å; F64-R67 WeakPolarHBondContact O-CB 3.32Å; F64-R67 PolarHBondContact O-N 3.38Å; E65-R67 PolarHBondContact O-N 3.04Å; R67-Y69 HydrophobicContact CB-CD2 4.44Å; R67-Y69 HydrophobicContact CB-CE2 3.63Å; R67-Y69 WeakPolarHBondContact CD-OH 3.38Å; R67-P143 PolarHBondContact NH1-O 2.69Å; R67-E145 HydrophobicContact CG-CG 4.4Å
68I97.3Very high97.3Very high92 Ų9260.8 Ų60.847%0.47230%0.301SS..EExtended strand (participates in β ladder)trans-104129.1173.8-62.7174.1000108.3M55 L57M55-I68 HydrophobicContact CE-CG2 3.35Å; L57-I68 HydrophobicContact CD1-CG1 4.22Å
69Y98.4Very high97.3Very high2 Ų260.7 Ų60.71%0.00830%0.3CS..EExtended strand (participates in β ladder)trans-114118.4177.1-63.8-90000110M55 I56 F64 R67 L71 F88 T90 I92 M132M55-Y69 CarbonylContact C-O 3.59Å; M55-Y69 WeakPolarHBondContact CA-O 3.15Å; I56-Y69 PolarHBondContact N-O 3.48Å; I56-Y69 PolarHBondContact O-N 3.5Å; F64-Y69 HydrophobicContact CB-CE2 3.91Å; F64-Y69 HydrophobicContact CD1-CE2 4.33Å; F64-Y69 AromaticContact CD1-CZ 3.91Å; F64-Y69 WeakPolarHBondContact CD1-OH 3.45Å; R67-Y69 HydrophobicContact CB-CD2 4.44Å; R67-Y69 HydrophobicContact CB-CE2 3.63Å; R67-Y69 WeakPolarHBondContact CD-OH 3.38Å; Y69-L71 WeakPolarHBondContact O-CD1 3.25Å; Y69-F88 HydrophobicContact CD1-CD1 4.36Å; Y69-F88 HydrophobicContact CD1-CE1 4.31Å; Y69-F88 HydrophobicContact CG-CE1 4.29Å; Y69-T90 HydrophobicContact CD1-CG2 3.85Å; Y69-T90 HydrophobicContact CE1-CG2 4.25Å; Y69-I92 HydrophobicContact CD1-CB 3.98Å; Y69-I92 HydrophobicContact CD1-CD1 4.02Å; Y69-I92 HydrophobicContact CD1-CG1 4.21Å; Y69-I92 HydrophobicContact CE1-CB 3.81Å; Y69-I92 HydrophobicContact CE1-CD1 3.93Å; Y69-I92 HydrophobicContact CE1-CG1 3.8Å; Y69-M132 HydrophobicContact CD2-CE 3.68Å; Y69-M132 HydrophobicContact CE2-CE 3.6Å; Y69-M132 HydrophobicContact CG-CE 4.41Å
70D98.6Very high97.3Very high63 Ų6360.6 Ų60.634%0.33730%0.299SS..EExtended strand (participates in β ladder)trans-88139.4174.3-63.4-38.6000109.8G54 M55 V89 T90G54-D70 CarbonylContact O-C 3.54Å; G54-D70 WeakPolarHBondContact O-CA 3.36Å; M55-D70 WeakPolarHBondContact CG-OD1 3.45Å; D70-V89 HydrophobicContact CB-CB 4.01Å; D70-V89 PolarHBondContact O-N 2.88Å; D70-T90 PolarHBondContact N-OG1 2.98Å; D70-T90 PolarHBondContact O-N 3.47Å
71L98.7Very high97.4Very high1 Ų160.9 Ų60.91%0.00530%0.297CS..EExtended strand (participates in β ladder)trans-128.2146.6178.6-57.195.3000110.1N53 G54 I56 Y69 V86 R87 F88 L125N53-L71 WeakPolarHBondContact CA-O 3.45Å; G54-L71 PolarHBondContact N-O 2.87Å; G54-L71 PolarHBondContact O-N 3Å; I56-L71 HydrophobicContact CB-CD1 4.42Å; I56-L71 HydrophobicContact CD1-CD1 3.83Å; I56-L71 HydrophobicContact CD1-CD2 4.4Å; I56-L71 HydrophobicContact CG1-CD1 3.77Å; Y69-L71 WeakPolarHBondContact O-CD1 3.25Å; L71-V86 HydrophobicContact CB-CG1 4.47Å; L71-V86 HydrophobicContact CD2-CG1 3.69Å; L71-R87 CarbonylContact C-O 3.56Å; L71-R87 VanDerWaalsContact CA-O 3.23Å; L71-R87 WeakPolarHBondContact CA-O 3.32Å; L71-F88 HydrophobicContact CD1-CE1 4.3Å; L71-F88 HydrophobicContact CD2-CD1 4.08Å; L71-F88 HydrophobicContact CD2-CD2 4.09Å; L71-F88 HydrophobicContact CD2-CE1 3.86Å; L71-F88 HydrophobicContact CD2-CE2 3.86Å; L71-F88 HydrophobicContact CD2-CG 4.2Å; L71-F88 HydrophobicContact CD2-CZ 3.76Å; L71-F88 HydrophobicContact CG-CD1 3.93Å; L71-F88 HydrophobicContact CG-CE1 4.01Å; L71-F88 HydrophobicContact CG-CG 4.28Å; L71-F88 HydrophobicContact CG-CZ 4.42Å; L71-L125 HydrophobicContact CD1-CD2 4.05Å; L71-L125 HydrophobicContact CD2-CD2 4.43Å
72R98.7Very high97.5Very high83 Ų8353.3 Ų53.331%0.31327%0.273SS..EExtended strand (participates in β ladder)trans-99.4134.3161.9-59-53.6-179.4140.26.9109.2E42 N53 V86 R87 V89E42-R72 VanDerWaalsContact CG-NH1 3.35Å; E42-R72 IonicContact OE1-CZ 3.47Å; E42-R72 IonicContact OE1-NH1 3.79Å; E42-R72 PolarHBondContact OE1-NH1 2.72Å; E42-R72 IonicContact OE1-NH2 3.41Å; E42-R72 IonicContact OE2-NH1 2.9Å; E42-R72 PolarHBondContact OE2-NH1 2.78Å; N53-R72 WeakPolarHBondContact OD1-CD 3.38Å; N53-R72 VanDerWaalsContact OD1-CZ 3.25Å; N53-R72 PolarHBondContact OD1-NE 2.93Å; N53-R72 PolarHBondContact OD1-NH1 3.24Å; R72-V86 WeakPolarHBondContact O-CA 3.32Å; R72-R87 HydrophobicContact CB-CG 3.92Å; R72-R87 PolarHBondContact N-O 2.8Å; R72-R87 PolarHBondContact O-N 2.83Å; R72-V89 HydrophobicContact CG-CG2 3.58Å
73I98.8Very high97.6Very high3 Ų354.1 Ų54.12%0.01528%0.279CS..EExtended strand (participates in β ladder)trans-127.4128.3-179.2-55.6168000107W52 P84 T85 V86 I121 L125W52-I73 HydrophobicContact CB-CB 4.04Å; W52-I73 PolarHBondContact N-O 2.85Å; W52-I73 PolarHBondContact O-N 2.53Å; I73-P84 HydrophobicContact CG2-CB 3.72Å; I73-P84 HydrophobicContact CG2-CG 4.05Å; I73-T85 WeakPolarHBondContact CA-O 3.21Å; I73-V86 HydrophobicContact CG1-CG1 4.25Å; I73-V86 HydrophobicContact CG1-CG2 4.41Å; I73-V86 HydrophobicContact CG2-CG2 4.46Å; I73-I121 HydrophobicContact CD1-CG2 3.79Å; I73-I121 HydrophobicContact CG2-CG1 4.25Å; I73-L125 HydrophobicContact CD1-CD1 4.45Å; I73-L125 HydrophobicContact CD1-CD2 4.02Å; I73-L125 HydrophobicContact CD1-CG 4.27Å
74E98.7Very high97.7Very high91 Ų9152.5 Ų52.543%0.42527%0.268SS..EExtended strand (participates in β ladder)trans-119112.5179.6-164.6176.2133.700110.3T50 G76 P84 T85T50-E74 HydrophobicContact CG2-CG 3.7Å; T50-E74 WeakPolarHBondContact O-CA 3.35Å; E74-G76 PolarHBondContact O-N 2.77Å; E74-P84 CarbonylContact O-C 3.57Å; E74-P84 WeakPolarHBondContact O-CA 3.43Å; E74-P84 VanDerWaalsContact O-CB 3.3Å; E74-P84 WeakPolarHBondContact O-CB 3.14Å; E74-T85 WeakPolarHBondContact CB-OG1 3.45Å; E74-T85 PolarHBondContact N-O 2.79Å; E74-T85 PolarHBondContact O-N 3.29Å
75C98.5Very high97.7Very high0 Ų057 Ų570%030%0.296CS..  trans-88.490.4174.8-66.60000108.3R17 L21 T50 Y79R17-C75 PolarHBondContact NH2-O 3.5Å; L21-C75 HydrophobicContact CD1-CB 4.4Å; L21-C75 HydrophobicContact CD2-CB 3.8Å; T50-C75 PolarHBondContact O-N 2.98Å; C75-Y79 HydrophobicContact CB-CD1 4.06Å; C75-Y79 HydrophobicContact CB-CD2 4.17Å; C75-Y79 HydrophobicContact CB-CG 3.83Å
76G97.4Very high97.8Very high13 Ų1354 Ų5413%0.13428%0.283CS..  trans-59.3175.9-177.700000114.6R17 E74 K78 Y79R17-G76 PolarHBondContact NE-O 2.91Å; E74-G76 PolarHBondContact O-N 2.77Å; G76-K78 PolarHBondContact O-N 2.96Å; G76-K78 VanDerWaalsContact O-N 3.1Å; G76-Y79 WeakPolarHBondContact O-CB 3.5Å; G76-Y79 PolarHBondContact O-N 2.75Å
77P96.9Very high98.1Very high122 Ų12252.4 Ų52.479%0.79227%0.267SS*.THydrogen-bonded Turntrans-63.7-20.7-175.425-35000114.2
78K97Very high98.1Very high143 Ų14349.7 Ų49.762%0.62226%0.257SS*.THydrogen-bonded Turntrans-94.31.7176.5-65.9-177.6-178.7-179.40113.3G76 D81 I82G76-K78 PolarHBondContact O-N 2.96Å; G76-K78 VanDerWaalsContact O-N 3.1Å; K78-D81 WeakPolarHBondContact O-CA 3.32Å; K78-D81 VanDerWaalsContact O-CB 3.27Å; K78-D81 WeakPolarHBondContact O-CB 3.08Å; K78-D81 PolarHBondContact O-N 3.3Å; K78-I82 HydrophobicContact CB-CD1 3.67Å; K78-I82 HydrophobicContact CB-CG1 3.67Å; K78-I82 HydrophobicContact CB-CG2 4.35Å; K78-I82 HydrophobicContact CD-CD1 4.33Å; K78-I82 PolarHBondContact O-N 3.49Å
79Y98.1Very high98.2Very high2 Ų246.8 Ų46.81%0.00824%0.243CC..THydrogen-bonded Turntrans-65141.3171.9-173.2-91000109.9R17 Y20 L21 E24 C75 G76 I82 P84 W115 C120R17-Y79 VanDerWaalsContact CB-O 3.29Å; R17-Y79 WeakPolarHBondContact CB-O 3.18Å; R17-Y79 WeakPolarHBondContact CD-O 3.46Å; R17-Y79 WeakPolarHBondContact CG-O 3.34Å; Y20-Y79 AromaticContact CD1-CE1 3.72Å; Y20-Y79 HydrophobicContact CD1-CE1 3.72Å; Y20-Y79 HydrophobicContact CE1-CE1 4.08Å; L21-Y79 HydrophobicContact CD1-CD1 4.37Å; L21-Y79 HydrophobicContact CD2-CD1 3.64Å; L21-Y79 HydrophobicContact CD2-CE1 3.46Å; L21-Y79 VanDerWaalsContact CD2-CE1 3.46Å; L21-Y79 HydrophobicContact CG-CD1 3.99Å; L21-Y79 HydrophobicContact CG-CE1 4.09Å; E24-Y79 VanDerWaalsContact CD-OH 3.25Å; E24-Y79 WeakPolarHBondContact OE1-CE1 3.3Å; E24-Y79 VanDerWaalsContact OE1-CZ 3.23Å; E24-Y79 PolarHBondContact OE1-OH 2.95Å; E24-Y79 PolarHBondContact OE2-OH 2.78Å; C75-Y79 HydrophobicContact CB-CD1 4.06Å; C75-Y79 HydrophobicContact CB-CD2 4.17Å; C75-Y79 HydrophobicContact CB-CG 3.83Å; G76-Y79 WeakPolarHBondContact O-CB 3.5Å; G76-Y79 PolarHBondContact O-N 2.75Å; Y79-I82 WeakPolarHBondContact CD2-O 3.23Å; Y79-P84 HydrophobicContact CD2-CB 4.41Å; Y79-P84 HydrophobicContact CE2-CB 4.35Å; Y79-P84 HydrophobicContact CE2-CG 4.23Å; Y79-W115 HydrophobicContact CD2-CZ2 4.16Å; Y79-W115 AromaticContact CE2-CH2 3.7Å; Y79-W115 HydrophobicContact CE2-CH2 3.7Å; Y79-W115 AromaticContact CE2-CZ2 3.36Å; Y79-W115 HydrophobicContact CE2-CZ2 3.36Å; Y79-W115 AromaticContact CZ-CZ2 3.93Å; Y79-C120 WeakPolarHBondContact OH-CA 3.32Å
80P97.2Very high98.2Very high1 Ų147.2 Ų47.21%0.00625%0.246CC..THydrogen-bonded Turncis-92.214.81.838.5-37.5000114.1Y20 I82 W115 R117Y20-P80 HydrophobicContact CD1-CB 4.02Å; Y20-P80 HydrophobicContact CD1-CG 4.16Å; Y20-P80 HydrophobicContact CD2-CB 4.48Å; Y20-P80 HydrophobicContact CD2-CG 3.93Å; Y20-P80 HydrophobicContact CE1-CB 4.02Å; Y20-P80 HydrophobicContact CE1-CG 4.47Å; Y20-P80 HydrophobicContact CE2-CB 4.47Å; Y20-P80 HydrophobicContact CE2-CG 4.26Å; Y20-P80 HydrophobicContact CG-CB 4.26Å; Y20-P80 HydrophobicContact CG-CG 3.88Å; P80-I82 VanDerWaalsContact C-N 3.26Å; P80-I82 PolarHBondContact O-N 2.94Å; P80-W115 PolarHBondContact O-NE1 3.19Å; P80-R117 HydrophobicContact CG-CG 4.34Å
81D96.8Very high98.2Very high103 Ų10348 Ų4855%0.55125%0.246SC*.THydrogen-bonded Turntrans-68.5-28.9176.3-62.8-53.4000112.2K78 R117K78-D81 WeakPolarHBondContact O-CA 3.32Å; K78-D81 VanDerWaalsContact O-CB 3.27Å; K78-D81 WeakPolarHBondContact O-CB 3.08Å; K78-D81 PolarHBondContact O-N 3.3Å; D81-R117 VanDerWaalsContact CG-NH1 3.33Å; D81-R117 WeakPolarHBondContact OD1-CD 3.48Å; D81-R117 IonicContact OD1-CZ 3.62Å; D81-R117 IonicContact OD1-NE 3.88Å; D81-R117 IonicContact OD1-NH1 3.55Å; D81-R117 PolarHBondContact OD1-NH1 2.66Å; D81-R117 IonicContact OD2-NH1 2.72Å; D81-R117 PolarHBondContact OD2-NH1 2.91Å
82I97.4Very high98.2Very high77 Ų7748.2 Ų48.240%0.39525%0.247SC..SBendtrans-118.7152.6169.168.5172.9000110.3K78 Y79 P80K78-I82 HydrophobicContact CB-CD1 3.67Å; K78-I82 HydrophobicContact CB-CG1 3.67Å; K78-I82 HydrophobicContact CB-CG2 4.35Å; K78-I82 HydrophobicContact CD-CD1 4.33Å; K78-I82 PolarHBondContact O-N 3.49Å; Y79-I82 WeakPolarHBondContact CD2-O 3.23Å; P80-I82 VanDerWaalsContact C-N 3.26Å; P80-I82 PolarHBondContact O-N 2.94Å
83P98.4Very high98.1Very high41 Ų4149.1 Ų49.127%0.26625%0.251SS..PPolyproline II helixtrans-63.9160.7177.425.1-33.3000112.3L112 W115P83-L112 HydrophobicContact CB-CD2 3.78Å; P83-W115 VanDerWaalsContact CA-CD2 3.49Å; P83-W115 HydrophobicContact CB-CB 3.93Å; P83-W115 HydrophobicContact CB-CD2 3.53Å; P83-W115 HydrophobicContact CB-CE3 3.66Å; P83-W115 HydrophobicContact CB-CG 3.64Å; P83-W115 HydrophobicContact CB-CZ3 4.37Å; P83-W115 HydrophobicContact CG-CB 3.98Å; P83-W115 HydrophobicContact CG-CD2 4.45Å; P83-W115 HydrophobicContact CG-CG 4.05Å
84P98.7Very high98.1Very high6 Ų649.3 Ų49.34%0.03925%0.252CS..PPolyproline II helixtrans-74.1158.6170.134.3-30.7000110.1I73 E74 Y79 L112 V124I73-P84 HydrophobicContact CG2-CB 3.72Å; I73-P84 HydrophobicContact CG2-CG 4.05Å; E74-P84 CarbonylContact O-C 3.57Å; E74-P84 WeakPolarHBondContact O-CA 3.43Å; E74-P84 VanDerWaalsContact O-CB 3.3Å; E74-P84 WeakPolarHBondContact O-CB 3.14Å; Y79-P84 HydrophobicContact CD2-CB 4.41Å; Y79-P84 HydrophobicContact CE2-CB 4.35Å; Y79-P84 HydrophobicContact CE2-CG 4.23Å; P84-L112 HydrophobicContact CG-CD2 4.5Å; P84-V124 HydrophobicContact CG-CG2 4.25Å
85T98.7Very high98Very high94 Ų9449.6 Ų49.658%0.57725%0.253SS*.EExtended strand (participates in β ladder)trans-86.5144.1165.255.60000109.6I73 E74I73-T85 WeakPolarHBondContact CA-O 3.21Å; E74-T85 WeakPolarHBondContact CB-OG1 3.45Å; E74-T85 PolarHBondContact N-O 2.79Å; E74-T85 PolarHBondContact O-N 3.29Å
86V98.9Very high97.9Very high10 Ų1050.2 Ų50.26%0.06126%0.259CS..EExtended strand (participates in β ladder)trans-130.6135.8-176.8-173.20000109.5L71 R72 I73 V104 L112 V124L71-V86 HydrophobicContact CB-CG1 4.47Å; L71-V86 HydrophobicContact CD2-CG1 3.69Å; R72-V86 WeakPolarHBondContact O-CA 3.32Å; I73-V86 HydrophobicContact CG1-CG1 4.25Å; I73-V86 HydrophobicContact CG1-CG2 4.41Å; I73-V86 HydrophobicContact CG2-CG2 4.46Å; V86-V104 HydrophobicContact CB-CB 4.07Å; V86-V104 HydrophobicContact CB-CG2 3.98Å; V86-V104 HydrophobicContact CG1-CB 4.44Å; V86-V104 HydrophobicContact CG1-CG2 3.8Å; V86-V104 WeakPolarHBondContact O-CB 3.46Å; V86-V104 PolarHBondContact O-N 3.44Å; V86-L112 HydrophobicContact CG2-CD1 4.45Å; V86-V124 HydrophobicContact CG2-CG1 3.73Å
87R98.7Very high98Very high97 Ų9750.2 Ų50.237%0.36626%0.257SS..EExtended strand (participates in β ladder)trans-139147.2167.770177.2-152.397.7-1.2110.8L71 R72 G102 E103L71-R87 CarbonylContact C-O 3.56Å; L71-R87 VanDerWaalsContact CA-O 3.23Å; L71-R87 WeakPolarHBondContact CA-O 3.32Å; R72-R87 HydrophobicContact CB-CG 3.92Å; R72-R87 PolarHBondContact N-O 2.8Å; R72-R87 PolarHBondContact O-N 2.83Å; R87-G102 CarbonylContact C-O 3.59Å; R87-G102 VanDerWaalsContact CA-O 3.25Å; R87-G102 WeakPolarHBondContact CA-O 3.12Å; R87-E103 HydrophobicContact CB-CG 4.38Å
88F98.8Very high98.1Very high0 Ų047.6 Ų47.60%024%0.236CC..EExtended strand (participates in β ladder)trans-74.6141.9168.2-77.3-95.9000110.7Y69 L71 T90 I92 V97 G102 V104 V128 F149Y69-F88 HydrophobicContact CD1-CD1 4.36Å; Y69-F88 HydrophobicContact CD1-CE1 4.31Å; Y69-F88 HydrophobicContact CG-CE1 4.29Å; L71-F88 HydrophobicContact CD1-CE1 4.3Å; L71-F88 HydrophobicContact CD2-CD1 4.08Å; L71-F88 HydrophobicContact CD2-CD2 4.09Å; L71-F88 HydrophobicContact CD2-CE1 3.86Å; L71-F88 HydrophobicContact CD2-CE2 3.86Å; L71-F88 HydrophobicContact CD2-CG 4.2Å; L71-F88 HydrophobicContact CD2-CZ 3.76Å; L71-F88 HydrophobicContact CG-CD1 3.93Å; L71-F88 HydrophobicContact CG-CE1 4.01Å; L71-F88 HydrophobicContact CG-CG 4.28Å; L71-F88 HydrophobicContact CG-CZ 4.42Å; F88-T90 WeakPolarHBondContact CB-O 3.3Å; F88-I92 HydrophobicContact CB-CG2 4.09Å; F88-I92 HydrophobicContact CD1-CB 4.36Å; F88-I92 HydrophobicContact CD1-CD1 4.49Å; F88-I92 HydrophobicContact CD1-CG2 3.73Å; F88-I92 HydrophobicContact CD2-CG2 3.88Å; F88-I92 HydrophobicContact CE1-CD1 3.84Å; F88-I92 HydrophobicContact CE1-CG2 4.05Å; F88-I92 HydrophobicContact CE2-CG2 4.2Å; F88-I92 HydrophobicContact CG-CG2 3.63Å; F88-I92 HydrophobicContact CZ-CD1 3.96Å; F88-I92 HydrophobicContact CZ-CG2 4.26Å; F88-V97 HydrophobicContact CD2-CG1 3.82Å; F88-V97 HydrophobicContact CD2-CG2 3.96Å; F88-V97 HydrophobicContact CE2-CG1 4.36Å; F88-V97 HydrophobicContact CE2-CG2 3.64Å; F88-G102 PolarHBondContact N-O 2.89Å; F88-V104 HydrophobicContact CD2-CG2 3.92Å; F88-V104 HydrophobicContact CE2-CG2 3.87Å; F88-V128 HydrophobicContact CE2-CG1 4.14Å; F88-V128 HydrophobicContact CZ-CG1 3.63Å; F88-F149 HydrophobicContact CB-CD2 4.14Å; F88-F149 HydrophobicContact CB-CE2 3.6Å; F88-F149 VanDerWaalsContact O-CD2 3.3Å; F88-F149 WeakPolarHBondContact O-CD2 3.47Å
89V98.7Very high98Very high31 Ų3145.8 Ų45.819%0.18823%0.23CC..SBendtrans-93.3-48.3164.7-179.50000108.7D70 R72 K91 T148 F149D70-V89 HydrophobicContact CB-CB 4.01Å; D70-V89 PolarHBondContact O-N 2.88Å; R72-V89 HydrophobicContact CG-CG2 3.58Å; V89-K91 PolarHBondContact O-N 3.25Å; V89-T148 HydrophobicContact CG1-CG2 4.29Å; V89-T148 CarbonylContact O-C 3.52Å; V89-T148 WeakPolarHBondContact O-CA 3.34Å; V89-T148 WeakPolarHBondContact O-CB 3.3Å; V89-F149 PolarHBondContact O-N 3.48Å
90T98.5Very high98Very high11 Ų1152.1 Ų52.17%0.06726%0.264CS..BIsolated β-bridgetrans-71127.1173.7-50.50000109.6Y69 D70 F88 I92 S147 F149Y69-T90 HydrophobicContact CD1-CG2 3.85Å; Y69-T90 HydrophobicContact CE1-CG2 4.25Å; D70-T90 PolarHBondContact N-OG1 2.98Å; D70-T90 PolarHBondContact O-N 3.47Å; F88-T90 WeakPolarHBondContact CB-O 3.3Å; T90-I92 PolarHBondContact O-N 3.48Å; T90-S147 CarbonylContact C-O 3.49Å; T90-S147 WeakPolarHBondContact CA-O 3.4Å; T90-F149 WeakPolarHBondContact O-CE2 3.25Å
91K98.3Very high98Very high79 Ų7954.6 Ų54.634%0.34328%0.279SS..  trans-58.9129.2176.5-102.1177.2-175.1168.30110.7V89 P143 S147 T148 F149V89-K91 PolarHBondContact O-N 3.25Å; K91-P143 HydrophobicContact CB-CB 4.06Å; K91-P143 HydrophobicContact CB-CG 4.09Å; K91-S147 VanDerWaalsContact CB-OG 3.25Å; K91-S147 WeakPolarHBondContact CB-OG 3.18Å; K91-S147 PolarHBondContact N-O 3.31Å; K91-T148 WeakPolarHBondContact CD-O 3.24Å; K91-T148 WeakPolarHBondContact CE-O 3.5Å; K91-T148 PolarHBondContact NZ-O 3.47Å; K91-F149 VanDerWaalsContact CA-CE2 3.47Å; K91-F149 HydrophobicContact CB-CE2 4.41Å; K91-F149 HydrophobicContact CG-CD1 3.86Å; K91-F149 HydrophobicContact CG-CD2 4.05Å; K91-F149 HydrophobicContact CG-CE1 3.89Å; K91-F149 HydrophobicContact CG-CE2 4.07Å; K91-F149 HydrophobicContact CG-CG 3.95Å; K91-F149 HydrophobicContact CG-CZ 3.99Å
92I98.4Very high98.1Very high5 Ų549.7 Ų49.73%0.02625%0.253CS..  trans-138.8143.6-178.8-172.1173.5000108.9F64 Y69 F88 T90 M94 V97 M132 F149F64-I92 HydrophobicContact CD1-CD1 3.99Å; F64-I92 HydrophobicContact CD1-CG1 4.12Å; F64-I92 HydrophobicContact CE1-CD1 3.76Å; F64-I92 HydrophobicContact CE1-CG1 3.7Å; Y69-I92 HydrophobicContact CD1-CB 3.98Å; Y69-I92 HydrophobicContact CD1-CD1 4.02Å; Y69-I92 HydrophobicContact CD1-CG1 4.21Å; Y69-I92 HydrophobicContact CE1-CB 3.81Å; Y69-I92 HydrophobicContact CE1-CD1 3.93Å; Y69-I92 HydrophobicContact CE1-CG1 3.8Å; F88-I92 HydrophobicContact CB-CG2 4.09Å; F88-I92 HydrophobicContact CD1-CB 4.36Å; F88-I92 HydrophobicContact CD1-CD1 4.49Å; F88-I92 HydrophobicContact CD1-CG2 3.73Å; F88-I92 HydrophobicContact CD2-CG2 3.88Å; F88-I92 HydrophobicContact CE1-CD1 3.84Å; F88-I92 HydrophobicContact CE1-CG2 4.05Å; F88-I92 HydrophobicContact CE2-CG2 4.2Å; F88-I92 HydrophobicContact CG-CG2 3.63Å; F88-I92 HydrophobicContact CZ-CD1 3.96Å; F88-I92 HydrophobicContact CZ-CG2 4.26Å; T90-I92 PolarHBondContact O-N 3.48Å; I92-M94 HydrophobicContact CD1-CB 4.05Å; I92-M94 HydrophobicContact CD1-SD 3.93Å; I92-M94 HydrophobicContact CG1-CB 4.05Å; I92-V97 HydrophobicContact CG2-CB 4.39Å; I92-V97 HydrophobicContact CG2-CG1 3.84Å; I92-V97 HydrophobicContact CG2-CG2 4.46Å; I92-M132 HydrophobicContact CD1-CE 4.06Å; I92-F149 HydrophobicContact CG2-CE2 4.41Å; I92-F149 HydrophobicContact CG2-CZ 4.43Å
93R97.7Very high98.2Very high102 Ų10251.6 Ų51.639%0.38526%0.26SS..  trans-107108.8167.9-170.5171.9-156.3161.311.5109.8E99 L140 A141 Q142R93-E99 IonicContact CZ-OE1 3.3Å; R93-E99 VanDerWaalsContact CZ-OE1 3.3Å; R93-E99 IonicContact NE-OE1 2.85Å; R93-E99 PolarHBondContact NE-OE1 3.14Å; R93-E99 IonicContact NH2-OE1 2.97Å; R93-E99 PolarHBondContact NH2-OE1 3.37Å; R93-E99 IonicContact NH2-OE2 3.17Å; R93-E99 PolarHBondContact NH2-OE2 2.7Å; R93-L140 HydrophobicContact CG-CB 4.35Å; R93-L140 HydrophobicContact CG-CD1 4.43Å; R93-L140 WeakPolarHBondContact O-CD1 3.29Å; R93-A141 VanDerWaalsContact CD-O 3.28Å; R93-A141 WeakPolarHBondContact CD-O 3.31Å; R93-Q142 PolarHBondContact O-NE2 3.07Å; R93-Q142 PolarHBondContact O-OE1 2.98Å
94M97.6Very high98.2Very high7 Ų750.2 Ų50.23%0.03425%0.251CS..  trans-156.7141.5-173.2-179.5177.4169.500111.1F64 I92 G96 V97 F109 K131 M132F64-M94 HydrophobicContact CZ-CB 4.47Å; I92-M94 HydrophobicContact CD1-CB 4.05Å; I92-M94 HydrophobicContact CD1-SD 3.93Å; I92-M94 HydrophobicContact CG1-CB 4.05Å; M94-G96 PolarHBondContact O-N 2.65Å; M94-V97 HydrophobicContact CB-CG2 4.16Å; M94-V97 HydrophobicContact CG-CG2 4.41Å; M94-V97 PolarHBondContact O-N 3.07Å; M94-V97 VanDerWaalsContact O-N 3.13Å; M94-V97 HydrophobicContact SD-CG2 4.38Å; M94-F109 HydrophobicContact CE-CE1 3.8Å; M94-F109 HydrophobicContact CE-CZ 3.95Å; M94-K131 HydrophobicContact CE-CB 3.39Å; M94-K131 HydrophobicContact CE-CG 3.36Å; M94-M132 HydrophobicContact CE-CG 3.92Å; M94-M132 HydrophobicContact SD-CB 4.48Å; M94-M132 HydrophobicContact SD-CG 3.56Å; M94-M132 VanDerWaalsContact SD-CG 3.56Å
95H97Very high98.2Very high97 Ų9752 Ų5245%0.44926%0.26SS..THydrogen-bonded Turntrans-61.1131173.5179.1-98.9000111.2E136 N137H95-E136 HydrophobicContact CB-CG 4.38Å; H95-E136 IonicContact CG-OE1 2.7Å; H95-E136 IonicContact ND1-OE1 3.31Å; H95-E136 PolarHBondContact ND1-OE1 3.34Å; H95-E136 IonicContact ND1-OE2 3.66Å; H95-N137 PolarHBondContact N-OD1 3Å
96G97.7Very high98.1Very high13 Ų1350.6 Ų50.613%0.13425%0.252CS..THydrogen-bonded Turntrans87.73.5-174.800000115.1M94 D105M94-G96 PolarHBondContact O-N 2.65Å; G96-D105 PolarHBondContact O-N 3.13Å
97V98.5Very high98.1Very high13 Ų1359.5 Ų59.58%0.07929%0.285CS..BIsolated β-bridgetrans-116.6130.4172.6-175.40000109.5F88 I92 M94 E99 E103 V104 F109F88-V97 HydrophobicContact CD2-CG1 3.82Å; F88-V97 HydrophobicContact CD2-CG2 3.96Å; F88-V97 HydrophobicContact CE2-CG1 4.36Å; F88-V97 HydrophobicContact CE2-CG2 3.64Å; I92-V97 HydrophobicContact CG2-CB 4.39Å; I92-V97 HydrophobicContact CG2-CG1 3.84Å; I92-V97 HydrophobicContact CG2-CG2 4.46Å; M94-V97 HydrophobicContact CB-CG2 4.16Å; M94-V97 HydrophobicContact CG-CG2 4.41Å; M94-V97 PolarHBondContact O-N 3.07Å; M94-V97 VanDerWaalsContact O-N 3.13Å; M94-V97 HydrophobicContact SD-CG2 4.38Å; V97-E99 PolarHBondContact O-N 3.24Å; V97-E103 WeakPolarHBondContact CA-O 3.37Å; V97-V104 HydrophobicContact CG2-CG2 4.47Å; V97-F109 HydrophobicContact CG2-CZ 4.47Å
98N98.3Very high98Very high68 Ų6856.7 Ų56.736%0.36428%0.278SS..  trans-67.5120.2175.9-174.6-57.1000110.4N100 T101 G102 E103N98-N100 PolarHBondContact O-N 3.31Å; N98-N100 VanDerWaalsContact O-N 3.15Å; N98-N100 WeakPolarHBondContact OD1-CA 3.45Å; N98-N100 WeakPolarHBondContact OD1-CB 3.34Å; N98-N100 PolarHBondContact OD1-N 2.9Å; N98-T101 VanDerWaalsContact CB-OG1 3.3Å; N98-T101 WeakPolarHBondContact CB-OG1 3.25Å; N98-T101 PolarHBondContact O-N 2.99Å; N98-T101 PolarHBondContact OD1-N 3.04Å; N98-T101 PolarHBondContact OD1-OG1 3.04Å; N98-G102 WeakPolarHBondContact O-CA 3.42Å; N98-G102 PolarHBondContact O-N 3.02Å; N98-E103 HydrophobicContact CB-CB 4.33Å; N98-E103 PolarHBondContact N-O 3.41Å
99E96.5Very high98Very high104 Ų10456.8 Ų56.849%0.48628%0.279SS..THydrogen-bonded Turntrans-66.2-14.5-176.4-65.3-170.3171.400114.1R93 V97 F149R93-E99 IonicContact CZ-OE1 3.3Å; R93-E99 VanDerWaalsContact CZ-OE1 3.3Å; R93-E99 IonicContact NE-OE1 2.85Å; R93-E99 PolarHBondContact NE-OE1 3.14Å; R93-E99 IonicContact NH2-OE1 2.97Å; R93-E99 PolarHBondContact NH2-OE1 3.37Å; R93-E99 IonicContact NH2-OE2 3.17Å; R93-E99 PolarHBondContact NH2-OE2 2.7Å; V97-E99 PolarHBondContact O-N 3.24Å; E99-F149 WeakPolarHBondContact O-CE1 3.47Å
100N97.2Very high97.9Very high135 Ų13557.9 Ų57.972%0.72229%0.291SS*.THydrogen-bonded Turntrans-102.9-35.2179.9-62.2-47.9000113.3N98N98-N100 PolarHBondContact O-N 3.31Å; N98-N100 VanDerWaalsContact O-N 3.15Å; N98-N100 WeakPolarHBondContact OD1-CA 3.45Å; N98-N100 WeakPolarHBondContact OD1-CB 3.34Å; N98-N100 PolarHBondContact OD1-N 2.9Å
101T97.9Very high97.9Very high54 Ų5457.9 Ų57.933%0.33129%0.291SS..THydrogen-bonded Turntrans-110.4-17.7-173.563.80000114N98 E103N98-T101 VanDerWaalsContact CB-OG1 3.3Å; N98-T101 WeakPolarHBondContact CB-OG1 3.25Å; N98-T101 PolarHBondContact O-N 2.99Å; N98-T101 PolarHBondContact OD1-N 3.04Å; N98-T101 PolarHBondContact OD1-OG1 3.04Å; T101-E103 PolarHBondContact O-N 2.99Å; T101-E103 WeakPolarHBondContact OG1-CB 3.4Å; T101-E103 WeakPolarHBondContact OG1-CG 3.19Å; T101-E103 PolarHBondContact OG1-N 3.49Å; T101-E103 PolarHBondContact OG1-OE2 3.35Å
102G98.3Very high97.9Very high0 Ų054.7 Ų54.70%028%0.278CS..  trans74.42.3-172.200000114R87 F88 N98 V104 F149R87-G102 CarbonylContact C-O 3.59Å; R87-G102 VanDerWaalsContact CA-O 3.25Å; R87-G102 WeakPolarHBondContact CA-O 3.12Å; F88-G102 PolarHBondContact N-O 2.89Å; N98-G102 WeakPolarHBondContact O-CA 3.42Å; N98-G102 PolarHBondContact O-N 3.02Å; G102-V104 PolarHBondContact O-N 2.84Å; G102-F149 VanDerWaalsContact CA-CE2 3.4Å; G102-F149 VanDerWaalsContact N-CE1 3.28Å
103E98.6Very high97.9Very high116 Ų11656.9 Ų56.954%0.54230%0.297SS..BIsolated β-bridgetrans-62135.1178.3-72177.2161.700111.4R87 V97 N98 T101R87-E103 HydrophobicContact CB-CG 4.38Å; V97-E103 WeakPolarHBondContact CA-O 3.37Å; N98-E103 HydrophobicContact CB-CB 4.33Å; N98-E103 PolarHBondContact N-O 3.41Å; T101-E103 PolarHBondContact O-N 2.99Å; T101-E103 WeakPolarHBondContact OG1-CB 3.4Å; T101-E103 WeakPolarHBondContact OG1-CG 3.19Å; T101-E103 PolarHBondContact OG1-N 3.49Å; T101-E103 PolarHBondContact OG1-OE2 3.35Å
104V98.7Very high97.9Very high13 Ų1357.2 Ų57.28%0.07931%0.306CS..BIsolated β-bridgetrans-88125.6177.2176.90000108.9V86 F88 V97 G102 P106 F109 L112V86-V104 HydrophobicContact CB-CB 4.07Å; V86-V104 HydrophobicContact CB-CG2 3.98Å; V86-V104 HydrophobicContact CG1-CB 4.44Å; V86-V104 HydrophobicContact CG1-CG2 3.8Å; V86-V104 WeakPolarHBondContact O-CB 3.46Å; V86-V104 PolarHBondContact O-N 3.44Å; F88-V104 HydrophobicContact CD2-CG2 3.92Å; F88-V104 HydrophobicContact CE2-CG2 3.87Å; V97-V104 HydrophobicContact CG2-CG2 4.47Å; G102-V104 PolarHBondContact O-N 2.84Å; V104-P106 VanDerWaalsContact O-CD 3.26Å; V104-P106 WeakPolarHBondContact O-CD 3.46Å; V104-F109 HydrophobicContact CG1-CD2 3.36Å; V104-F109 HydrophobicContact CG1-CE2 3.29Å; V104-F109 HydrophobicContact CG1-CG 4.13Å; V104-F109 HydrophobicContact CG1-CZ 3.95Å; V104-L112 HydrophobicContact CG1-CD1 4.01Å
105D98.3Very high98Very high44 Ų4458.4 Ų58.424%0.23531%0.31CS..  trans-74110.6174.1-174.7-20000109.8G96 R107 V108 F109G96-D105 PolarHBondContact O-N 3.13Å; D105-R107 PolarHBondContact O-N 3.31Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 WeakPolarHBondContact OD1-CG 3.43Å; D105-R107 IonicContact OD1-CZ 3.61Å; D105-R107 PolarHBondContact OD1-N 3.27Å; D105-R107 IonicContact OD1-NE 3.71Å; D105-R107 PolarHBondContact OD1-NE 3.13Å; D105-R107 IonicContact OD1-NH2 2.65Å; D105-R107 IonicContact OD2-CZ 2.68Å; D105-R107 IonicContact OD2-NE 3.42Å; D105-R107 PolarHBondContact OD2-NE 2.93Å; D105-R107 IonicContact OD2-NH2 3.85Å; D105-R107 PolarHBondContact OD2-NH2 3.24Å; D105-V108 HydrophobicContact CB-CG2 3.98Å; D105-V108 PolarHBondContact O-N 3.44Å; D105-F109 WeakPolarHBondContact O-CD2 3.39Å
106P97.8Very high97.9Very high63 Ų6357.5 Ų57.541%0.40931%0.312SS..THydrogen-bonded Turntrans-62.8-17.2-174.327.2-35.9000113.3V104 V108 L112 A113V104-P106 VanDerWaalsContact O-CD 3.26Å; V104-P106 WeakPolarHBondContact O-CD 3.46Å; P106-V108 VanDerWaalsContact C-N 3.33Å; P106-L112 HydrophobicContact CB-CB 3.85Å; P106-L112 HydrophobicContact CB-CD1 4.29Å; P106-L112 CarbonylContact O-C 3.55Å; P106-L112 WeakPolarHBondContact O-CB 3.45Å; P106-A113 WeakPolarHBondContact O-CA 3.41Å; P106-A113 WeakPolarHBondContact O-CB 3.36Å; P106-A113 PolarHBondContact O-N 3.47Å
107R97.7Very high97.8Very high198 Ų19860.4 Ų60.475%0.74732%0.318SS*.THydrogen-bonded Turntrans-77.5-21.1179.5-57.7169.9-65179.53.4112.7D105D105-R107 PolarHBondContact O-N 3.31Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 WeakPolarHBondContact OD1-CG 3.43Å; D105-R107 IonicContact OD1-CZ 3.61Å; D105-R107 PolarHBondContact OD1-N 3.27Å; D105-R107 IonicContact OD1-NE 3.71Å; D105-R107 PolarHBondContact OD1-NE 3.13Å; D105-R107 IonicContact OD1-NH2 2.65Å; D105-R107 IonicContact OD2-CZ 2.68Å; D105-R107 IonicContact OD2-NE 3.42Å; D105-R107 PolarHBondContact OD2-NE 2.93Å; D105-R107 IonicContact OD2-NH2 3.85Å; D105-R107 PolarHBondContact OD2-NH2 3.24Å
108V97.8Very high97.5Very high37 Ų3762.3 Ų62.322%0.22434%0.341CS..THydrogen-bonded Turntrans-86.4-24.4-175.8177.90000112.1D105 P106D105-V108 HydrophobicContact CB-CG2 3.98Å; D105-V108 PolarHBondContact O-N 3.44Å; P106-V108 VanDerWaalsContact C-N 3.33Å
109F98.4Very high97.5Very high2 Ų262.9 Ų62.91%0.00934%0.339CS..SBendtrans-104.5122.4-176.5-61.7-95.4000109.4M94 V97 V104 D105 T111 L112 A113 D127 V128 K131M94-F109 HydrophobicContact CE-CE1 3.8Å; M94-F109 HydrophobicContact CE-CZ 3.95Å; V97-F109 HydrophobicContact CG2-CZ 4.47Å; V104-F109 HydrophobicContact CG1-CD2 3.36Å; V104-F109 HydrophobicContact CG1-CE2 3.29Å; V104-F109 HydrophobicContact CG1-CG 4.13Å; V104-F109 HydrophobicContact CG1-CZ 3.95Å; D105-F109 WeakPolarHBondContact O-CD2 3.39Å; F109-T111 VanDerWaalsContact C-N 3.28Å; F109-T111 PolarHBondContact O-N 2.92Å; F109-L112 HydrophobicContact CB-CB 4.46Å; F109-L112 HydrophobicContact CB-CD1 4.26Å; F109-L112 HydrophobicContact CB-CG 4.44Å; F109-L112 PolarHBondContact O-N 3.41Å; F109-L112 VanDerWaalsContact O-N 3.13Å; F109-A113 WeakPolarHBondContact O-CB 3.47Å; F109-A113 PolarHBondContact O-N 3.17Å; F109-D127 VanDerWaalsContact C-OD2 3.24Å; F109-D127 WeakPolarHBondContact CB-OD2 3.39Å; F109-V128 HydrophobicContact CD1-CB 4.38Å; F109-V128 HydrophobicContact CD1-CG2 3.8Å; F109-V128 HydrophobicContact CE1-CB 4.17Å; F109-V128 HydrophobicContact CE1-CG1 4.32Å; F109-V128 HydrophobicContact CE1-CG2 3.82Å; F109-K131 HydrophobicContact CD1-CB 4.13Å; F109-K131 HydrophobicContact CD1-CG 4.31Å; F109-K131 HydrophobicContact CE1-CB 3.75Å; F109-K131 HydrophobicContact CE1-CG 3.81Å; F109-K131 HydrophobicContact CZ-CG 4.34Å
110A97.7Very high97.6Very high54 Ų5458.2 Ų58.245%0.44632%0.317SS..Hα-helixtrans-59.9-37.6-170.700000112.6N114 D127A110-N114 WeakPolarHBondContact O-CB 3.33Å; A110-N114 PolarHBondContact O-N 3.5Å; A110-N114 PolarHBondContact O-ND2 2.94Å; A110-D127 PolarHBondContact N-OD2 2.86Å
111T98.2Very high97.6Very high12 Ų1251.8 Ų51.87%0.07428%0.283CS..Hα-helixtrans-64.8-41.6178-64.80000111.8F109 W115 Y119 H123 V124 D127F109-T111 VanDerWaalsContact C-N 3.28Å; F109-T111 PolarHBondContact O-N 2.92Å; T111-W115 HydrophobicContact CG2-CE3 4.14Å; T111-W115 HydrophobicContact CG2-CZ3 4.01Å; T111-W115 WeakPolarHBondContact O-CA 3.39Å; T111-W115 PolarHBondContact O-N 3.34Å; T111-Y119 HydrophobicContact CG2-CD1 4.11Å; T111-Y119 HydrophobicContact CG2-CD2 4.08Å; T111-Y119 HydrophobicContact CG2-CG 3.81Å; T111-H123 HydrophobicContact CG2-CB 3.94Å; T111-V124 HydrophobicContact CG2-CG2 3.86Å; T111-D127 PolarHBondContact N-OD2 3.23Å; T111-D127 WeakPolarHBondContact OG1-CB 3.35Å
112L98.5Very high97.6Very high11 Ų1152.4 Ų52.46%0.05828%0.279CS..Hα-helixtrans-76-39.9179.3-64.4175.6000111.7P83 P84 V86 V104 P106 F109 N114 V124P83-L112 HydrophobicContact CB-CD2 3.78Å; P84-L112 HydrophobicContact CG-CD2 4.5Å; V86-L112 HydrophobicContact CG2-CD1 4.45Å; V104-L112 HydrophobicContact CG1-CD1 4.01Å; P106-L112 HydrophobicContact CB-CB 3.85Å; P106-L112 HydrophobicContact CB-CD1 4.29Å; P106-L112 CarbonylContact O-C 3.55Å; P106-L112 WeakPolarHBondContact O-CB 3.45Å; F109-L112 HydrophobicContact CB-CB 4.46Å; F109-L112 HydrophobicContact CB-CD1 4.26Å; F109-L112 HydrophobicContact CB-CG 4.44Å; F109-L112 PolarHBondContact O-N 3.41Å; F109-L112 VanDerWaalsContact O-N 3.13Å; L112-N114 PolarHBondContact O-N 3.16Å; L112-V124 HydrophobicContact CD2-CG1 4.16Å; L112-V124 HydrophobicContact CD2-CG2 3.93Å; L112-V124 HydrophobicContact CG-CG1 4.43Å
113A98.1Very high97.6Very high51 Ų5155.5 Ų55.542%0.42129%0.294SS..Hα-helixtrans-67.2-35.7-179.300000112.7P106 F109P106-A113 WeakPolarHBondContact O-CA 3.41Å; P106-A113 WeakPolarHBondContact O-CB 3.36Å; P106-A113 PolarHBondContact O-N 3.47Å; F109-A113 WeakPolarHBondContact O-CB 3.47Å; F109-A113 PolarHBondContact O-N 3.17Å
114N97.9Very high97.6Very high109 Ų10950 Ų5058%0.58327%0.268SS*.THydrogen-bonded Turntrans-113.739.3-178-53.4-73.7000111.2A110 L112 T116 Y119A110-N114 WeakPolarHBondContact O-CB 3.33Å; A110-N114 PolarHBondContact O-N 3.5Å; A110-N114 PolarHBondContact O-ND2 2.94Å; L112-N114 PolarHBondContact O-N 3.16Å; N114-T116 PolarHBondContact O-N 3.27Å; N114-Y119 WeakPolarHBondContact O-CE2 3.46Å
115W98.4Very high97.5Very high32 Ų3249.4 Ų49.412%0.12127%0.265CS..  trans-56.8135.1-173.8-173.6-96.7000112.4Y79 P80 P83 T111 Y119 V124Y79-W115 HydrophobicContact CD2-CZ2 4.16Å; Y79-W115 AromaticContact CE2-CH2 3.7Å; Y79-W115 HydrophobicContact CE2-CH2 3.7Å; Y79-W115 AromaticContact CE2-CZ2 3.36Å; Y79-W115 HydrophobicContact CE2-CZ2 3.36Å; Y79-W115 AromaticContact CZ-CZ2 3.93Å; P80-W115 PolarHBondContact O-NE1 3.19Å; P83-W115 VanDerWaalsContact CA-CD2 3.49Å; P83-W115 HydrophobicContact CB-CB 3.93Å; P83-W115 HydrophobicContact CB-CD2 3.53Å; P83-W115 HydrophobicContact CB-CE3 3.66Å; P83-W115 HydrophobicContact CB-CG 3.64Å; P83-W115 HydrophobicContact CB-CZ3 4.37Å; P83-W115 HydrophobicContact CG-CB 3.98Å; P83-W115 HydrophobicContact CG-CD2 4.45Å; P83-W115 HydrophobicContact CG-CG 4.05Å; T111-W115 HydrophobicContact CG2-CE3 4.14Å; T111-W115 HydrophobicContact CG2-CZ3 4.01Å; T111-W115 WeakPolarHBondContact O-CA 3.39Å; T111-W115 PolarHBondContact O-N 3.34Å; W115-Y119 HydrophobicContact CE3-CD2 4.48Å; W115-Y119 WeakPolarHBondContact CH2-O 3.4Å; W115-Y119 VanDerWaalsContact CZ2-O 3.29Å; W115-Y119 WeakPolarHBondContact CZ2-O 3.36Å; W115-V124 HydrophobicContact CH2-CG2 4.37Å; W115-V124 HydrophobicContact CZ3-CG2 3.66Å
116T96.5Very high97.5Very high78 Ų7849.4 Ų49.448%0.47926%0.264SS..  trans-139.6161.1170.770.40000108.3N114 G118 Y119N114-T116 PolarHBondContact O-N 3.27Å; T116-G118 PolarHBondContact O-N 3.12Å; T116-G118 PolarHBondContact OG1-N 3.42Å; T116-Y119 PolarHBondContact O-N 3.32Å
117R93.8Very high97.5Very high74 Ų7447.5 Ų47.528%0.27925%0.251SS..THydrogen-bonded Turntrans-60.8-6.9176.9-64.7-17768.1119.5-1.4114.5C14 V15 Y20 P80 D81C14-R117 PolarHBondContact SG-NH1 3.01Å; C14-R117 PolarHBondContact SG-NH2 3.05Å; V15-R117 PolarHBondContact O-NH2 2.91Å; Y20-R117 VanDerWaalsContact CE2-O 3.26Å; Y20-R117 WeakPolarHBondContact CE2-O 3.49Å; Y20-R117 VanDerWaalsContact CZ-O 3.31Å; Y20-R117 PolarHBondContact OH-O 2.97Å; P80-R117 HydrophobicContact CG-CG 4.34Å; D81-R117 VanDerWaalsContact CG-NH1 3.33Å; D81-R117 WeakPolarHBondContact OD1-CD 3.48Å; D81-R117 IonicContact OD1-CZ 3.62Å; D81-R117 IonicContact OD1-NE 3.88Å; D81-R117 IonicContact OD1-NH1 3.55Å; D81-R117 PolarHBondContact OD1-NH1 2.66Å; D81-R117 IonicContact OD2-NH1 2.72Å; D81-R117 PolarHBondContact OD2-NH1 2.91Å
118G93.7Very high97.6Very high54 Ų5438.1 Ų38.156%0.55722%0.215SC*.THydrogen-bonded Turntrans-81.8-14.8171.700000113.8T116T116-G118 PolarHBondContact O-N 3.12Å; T116-G118 PolarHBondContact OG1-N 3.42Å
119Y97.8Very high97.6Very high79 Ų7939 Ų3931%0.3122%0.215SC..  trans-91.8152.7176-66.8-48.8000112.2Y20 T111 N114 W115 T116 H123Y20-Y119 PolarHBondContact OH-O 3.05Å; T111-Y119 HydrophobicContact CG2-CD1 4.11Å; T111-Y119 HydrophobicContact CG2-CD2 4.08Å; T111-Y119 HydrophobicContact CG2-CG 3.81Å; N114-Y119 WeakPolarHBondContact O-CE2 3.46Å; W115-Y119 HydrophobicContact CE3-CD2 4.48Å; W115-Y119 WeakPolarHBondContact CH2-O 3.4Å; W115-Y119 VanDerWaalsContact CZ2-O 3.29Å; W115-Y119 WeakPolarHBondContact CZ2-O 3.36Å; T116-Y119 PolarHBondContact O-N 3.32Å; Y119-H123 HydrophobicContact CD1-CB 3.89Å; Y119-H123 AromaticContact CD1-CG 3.81Å
120C97.5Very high97.5Very high6 Ų646.2 Ų46.24%0.04125%0.246CC..  trans-145.1175.7-175.772.90000110.3Y20 E24 Y79 R122 H123 V124Y20-C120 HydrophobicContact CE1-CB 4.1Å; E24-C120 HydrophobicContact CG-CB 3.91Å; E24-C120 WeakPolarHBondContact OE2-CB 3.37Å; Y79-C120 WeakPolarHBondContact OH-CA 3.32Å; C120-R122 PolarHBondContact O-N 3.38Å; C120-H123 PolarHBondContact N-ND1 3.06Å; C120-H123 WeakPolarHBondContact O-CB 3.46Å; C120-H123 PolarHBondContact O-N 2.8Å; C120-H123 PolarHBondContact SG-ND1 2.94Å; C120-V124 PolarHBondContact O-N 3.32Å
121I98.3Very high97.5Very high0 Ų046 Ų460%024%0.235CC..Hα-helixtrans-50.3-42.4178.6-69.3168.2000111.4E24 W39 W52 I73 H123 V124 L125E24-I121 WeakPolarHBondContact OE2-CB 3.28Å; E24-I121 WeakPolarHBondContact OE2-CG1 3.31Å; E24-I121 PolarHBondContact OE2-N 3.17Å; W39-I121 HydrophobicContact CB-CG2 3.78Å; W39-I121 HydrophobicContact CD2-CG2 4.04Å; W39-I121 HydrophobicContact CG-CB 4.44Å; W39-I121 HydrophobicContact CG-CG2 3.52Å; W52-I121 HydrophobicContact CB-CD1 4.33Å; W52-I121 HydrophobicContact CD2-CD1 3.52Å; W52-I121 HydrophobicContact CE3-CD1 3.76Å; W52-I121 HydrophobicContact CG-CD1 3.78Å; W52-I121 HydrophobicContact CH2-CD1 4.46Å; W52-I121 HydrophobicContact CZ2-CD1 4.32Å; W52-I121 HydrophobicContact CZ3-CD1 4.23Å; I73-I121 HydrophobicContact CD1-CG2 3.79Å; I73-I121 HydrophobicContact CG2-CG1 4.25Å; I121-H123 VanDerWaalsContact C-N 3.31Å; I121-H123 PolarHBondContact O-N 2.97Å; I121-V124 WeakPolarHBondContact O-CB 3.45Å; I121-V124 PolarHBondContact O-N 3.48Å; I121-V124 VanDerWaalsContact O-N 3.16Å; I121-L125 HydrophobicContact CG2-CD1 4Å; I121-L125 HydrophobicContact CG2-CG 4.36Å; I121-L125 PolarHBondContact O-N 3.21Å
122R97.5Very high97.5Very high67 Ų6745.4 Ų45.425%0.25323%0.232SC..Hα-helixtrans-54.4-47.3176.2-173.6-176.8-179.5-86.5-5.4111.9I37 W39 C120 V124 L125 L126I37-R122 HydrophobicContact CD1-CG 4.03Å; W39-R122 HydrophobicContact CH2-CB 3.54Å; W39-R122 HydrophobicContact CH2-CG 3.55Å; W39-R122 HydrophobicContact CZ2-CB 3.83Å; W39-R122 HydrophobicContact CZ2-CG 4.33Å; W39-R122 HydrophobicContact CZ3-CB 3.99Å; W39-R122 HydrophobicContact CZ3-CG 3.87Å; C120-R122 PolarHBondContact O-N 3.38Å; R122-V124 VanDerWaalsContact C-N 3.33Å; R122-V124 PolarHBondContact O-N 3.48Å; R122-L125 PolarHBondContact O-N 3.4Å; R122-L126 HydrophobicContact CG-CD1 4.21Å; R122-L126 VanDerWaalsContact NH1-CD1 3.31Å; R122-L126 VanDerWaalsContact O-CG 3.32Å; R122-L126 WeakPolarHBondContact O-CG 3.44Å; R122-L126 PolarHBondContact O-N 2.9Å
123H97.8Very high97.4Very high65 Ų6548 Ų4830%0.30125%0.25SS..Hα-helixtrans-64.7-40.1-179.3-64104.2000111.5T111 Y119 C120 I121 L126 D127T111-H123 HydrophobicContact CG2-CB 3.94Å; Y119-H123 HydrophobicContact CD1-CB 3.89Å; Y119-H123 AromaticContact CD1-CG 3.81Å; C120-H123 PolarHBondContact N-ND1 3.06Å; C120-H123 WeakPolarHBondContact O-CB 3.46Å; C120-H123 PolarHBondContact O-N 2.8Å; C120-H123 PolarHBondContact SG-ND1 2.94Å; I121-H123 VanDerWaalsContact C-N 3.31Å; I121-H123 PolarHBondContact O-N 2.97Å; H123-L126 PolarHBondContact O-N 2.85Å; H123-D127 WeakPolarHBondContact O-CB 3.42Å; H123-D127 PolarHBondContact O-N 2.97Å
124V98.6Very high97.3Very high2 Ų246.9 Ų46.91%0.01224%0.241CC..Hα-helixtrans-60.9-49.6176.6177.80000110.8P84 V86 T111 L112 W115 C120 I121 R122 L126 D127 V128P84-V124 HydrophobicContact CG-CG2 4.25Å; V86-V124 HydrophobicContact CG2-CG1 3.73Å; T111-V124 HydrophobicContact CG2-CG2 3.86Å; L112-V124 HydrophobicContact CD2-CG1 4.16Å; L112-V124 HydrophobicContact CD2-CG2 3.93Å; L112-V124 HydrophobicContact CG-CG1 4.43Å; W115-V124 HydrophobicContact CH2-CG2 4.37Å; W115-V124 HydrophobicContact CZ3-CG2 3.66Å; C120-V124 PolarHBondContact O-N 3.32Å; I121-V124 WeakPolarHBondContact O-CB 3.45Å; I121-V124 PolarHBondContact O-N 3.48Å; I121-V124 VanDerWaalsContact O-N 3.16Å; R122-V124 VanDerWaalsContact C-N 3.33Å; R122-V124 PolarHBondContact O-N 3.48Å; V124-L126 VanDerWaalsContact C-N 3.35Å; V124-L126 PolarHBondContact O-N 2.81Å; V124-D127 PolarHBondContact O-N 3.17Å; V124-V128 WeakPolarHBondContact O-CG2 3.45Å; V124-V128 PolarHBondContact O-N 2.99Å
125L98.4Very high97.2Very high0 Ų046.6 Ų46.60%025%0.248CC..Hα-helixtrans-63.7-39.1179.7-70.1176.2000112.5I37 S38 W39 I56 L71 I73 I121 R122 R129I37-L125 HydrophobicContact CB-CB 4.21Å; I37-L125 HydrophobicContact CB-CD1 4.48Å; I37-L125 HydrophobicContact CD1-CB 3.74Å; I37-L125 HydrophobicContact CD1-CD1 4.48Å; I37-L125 HydrophobicContact CG2-CB 4.13Å; S38-L125 WeakPolarHBondContact O-CD1 3.28Å; W39-L125 HydrophobicContact CB-CD1 3.9Å; W39-L125 HydrophobicContact CD2-CD1 4.34Å; W39-L125 HydrophobicContact CE3-CD1 3.89Å; W39-L125 HydrophobicContact CG-CD1 4.38Å; I56-L125 HydrophobicContact CD1-CD2 3.97Å; I56-L125 HydrophobicContact CG1-CD2 3.98Å; L71-L125 HydrophobicContact CD1-CD2 4.05Å; L71-L125 HydrophobicContact CD2-CD2 4.43Å; I73-L125 HydrophobicContact CD1-CD1 4.45Å; I73-L125 HydrophobicContact CD1-CD2 4.02Å; I73-L125 HydrophobicContact CD1-CG 4.27Å; I121-L125 HydrophobicContact CG2-CD1 4Å; I121-L125 HydrophobicContact CG2-CG 4.36Å; I121-L125 PolarHBondContact O-N 3.21Å; R122-L125 PolarHBondContact O-N 3.4Å; L125-R129 WeakPolarHBondContact O-CB 3.35Å; L125-R129 PolarHBondContact O-N 2.86Å
126L97.1Very high97.1Very high44 Ų4449.2 Ų49.223%0.2326%0.261CS..Hα-helixtrans-65.4-40.4174.5-72.3176.8000112.4I37 R122 H123 V124 R129 K130I37-L126 HydrophobicContact CD1-CD2 3.72Å; I37-L126 HydrophobicContact CD1-CG 3.66Å; I37-L126 HydrophobicContact CG1-CD2 4.22Å; R122-L126 HydrophobicContact CG-CD1 4.21Å; R122-L126 VanDerWaalsContact NH1-CD1 3.31Å; R122-L126 VanDerWaalsContact O-CG 3.32Å; R122-L126 WeakPolarHBondContact O-CG 3.44Å; R122-L126 PolarHBondContact O-N 2.9Å; H123-L126 PolarHBondContact O-N 2.85Å; V124-L126 VanDerWaalsContact C-N 3.35Å; V124-L126 PolarHBondContact O-N 2.81Å; L126-R129 PolarHBondContact O-N 3.19Å; L126-K130 VanDerWaalsContact O-CB 3.31Å; L126-K130 WeakPolarHBondContact O-CB 3.33Å; L126-K130 PolarHBondContact O-N 2.88Å
127D98.2Very high97.1Very high22 Ų2245.5 Ų45.512%0.11824%0.238CC..Hα-helixtrans-67.9-41.7178.6-167.134.5000111.3F109 A110 T111 H123 V124 R129 K130 K131F109-D127 VanDerWaalsContact C-OD2 3.24Å; F109-D127 WeakPolarHBondContact CB-OD2 3.39Å; A110-D127 PolarHBondContact N-OD2 2.86Å; T111-D127 PolarHBondContact N-OD2 3.23Å; T111-D127 WeakPolarHBondContact OG1-CB 3.35Å; H123-D127 WeakPolarHBondContact O-CB 3.42Å; H123-D127 PolarHBondContact O-N 2.97Å; V124-D127 PolarHBondContact O-N 3.17Å; D127-R129 PolarHBondContact O-N 2.82Å; D127-K130 PolarHBondContact O-N 3.39Å; D127-K131 WeakPolarHBondContact O-CB 3.44Å; D127-K131 PolarHBondContact O-N 2.94Å
128V98.5Very high97.1Very high1 Ų144.7 Ų44.71%0.00624%0.244CC..Hα-helixtrans-58.1-50.2171.8173.30000110.6I56 F88 F109 V124 K130 K131 M132I56-V128 HydrophobicContact CD1-CB 3.91Å; I56-V128 HydrophobicContact CD1-CG1 3.57Å; F88-V128 HydrophobicContact CE2-CG1 4.14Å; F88-V128 HydrophobicContact CZ-CG1 3.63Å; F109-V128 HydrophobicContact CD1-CB 4.38Å; F109-V128 HydrophobicContact CD1-CG2 3.8Å; F109-V128 HydrophobicContact CE1-CB 4.17Å; F109-V128 HydrophobicContact CE1-CG1 4.32Å; F109-V128 HydrophobicContact CE1-CG2 3.82Å; V124-V128 WeakPolarHBondContact O-CG2 3.45Å; V124-V128 PolarHBondContact O-N 2.99Å; V128-K130 VanDerWaalsContact C-N 3.35Å; V128-K130 PolarHBondContact O-N 3.47Å; V128-K131 WeakPolarHBondContact O-CB 3.12Å; V128-K131 PolarHBondContact O-N 2.95Å; V128-K131 VanDerWaalsContact O-N 3.1Å; V128-M132 WeakPolarHBondContact O-CG 2.87Å; V128-M132 PolarHBondContact O-N 2.93Å
129R97.7Very high97Very high56 Ų5653 Ų5321%0.21126%0.259CS..Hα-helixtrans-61.7-40.7178.9-173.3176.3179.4-92.81.4112.5I56 L57 P59 L125 L126 D127 K131 M132 S133I56-R129 HydrophobicContact CG2-CB 3.94Å; I56-R129 HydrophobicContact CG2-CG 3.87Å; L57-R129 PolarHBondContact O-NE 2.93Å; P59-R129 HydrophobicContact CG-CG 3.84Å; L125-R129 WeakPolarHBondContact O-CB 3.35Å; L125-R129 PolarHBondContact O-N 2.86Å; L126-R129 PolarHBondContact O-N 3.19Å; D127-R129 PolarHBondContact O-N 2.82Å; R129-K131 VanDerWaalsContact C-N 3.28Å; R129-K131 PolarHBondContact O-N 3.15Å; R129-M132 WeakPolarHBondContact O-CB 3.35Å; R129-M132 PolarHBondContact O-N 2.8Å; R129-S133 PolarHBondContact O-N 3.18Å
130K97.1Very high96.8Very high153 Ų15351.6 Ų51.667%0.66526%0.256SS*.Hα-helixtrans-59.8-42174.5178.3-174.5175.5-173.90111L126 D127 V128 M132 S133 A134L126-K130 VanDerWaalsContact O-CB 3.31Å; L126-K130 WeakPolarHBondContact O-CB 3.33Å; L126-K130 PolarHBondContact O-N 2.88Å; D127-K130 PolarHBondContact O-N 3.39Å; V128-K130 VanDerWaalsContact C-N 3.35Å; V128-K130 PolarHBondContact O-N 3.47Å; K130-M132 VanDerWaalsContact C-N 3.32Å; K130-M132 PolarHBondContact O-N 3.2Å; K130-S133 PolarHBondContact O-N 3.03Å; K130-S133 VanDerWaalsContact O-N 3.14Å; K130-A134 PolarHBondContact O-N 3.32Å
131K97.7Very high96.7Very high49 Ų4955 Ų5521%0.21329%0.285CS..Hα-helixtrans-67.9-31.3178.4-166.866167162.60111.8M94 F109 D127 V128 R129 S133 A134 E136 N137M94-K131 HydrophobicContact CE-CB 3.39Å; M94-K131 HydrophobicContact CE-CG 3.36Å; F109-K131 HydrophobicContact CD1-CB 4.13Å; F109-K131 HydrophobicContact CD1-CG 4.31Å; F109-K131 HydrophobicContact CE1-CB 3.75Å; F109-K131 HydrophobicContact CE1-CG 3.81Å; F109-K131 HydrophobicContact CZ-CG 4.34Å; D127-K131 WeakPolarHBondContact O-CB 3.44Å; D127-K131 PolarHBondContact O-N 2.94Å; V128-K131 WeakPolarHBondContact O-CB 3.12Å; V128-K131 PolarHBondContact O-N 2.95Å; V128-K131 VanDerWaalsContact O-N 3.1Å; R129-K131 VanDerWaalsContact C-N 3.28Å; R129-K131 PolarHBondContact O-N 3.15Å; K131-S133 PolarHBondContact O-N 2.61Å; K131-A134 HydrophobicContact CD-CB 4.24Å; K131-A134 WeakPolarHBondContact O-CB 3.16Å; K131-A134 PolarHBondContact O-N 3.21Å; K131-E136 WeakPolarHBondContact CE-OE1 3.19Å; K131-E136 IonicContact NZ-OE1 2.61Å; K131-E136 PolarHBondContact NZ-OE1 3.1Å; K131-E136 IonicContact NZ-OE2 3.62Å; K131-N137 PolarHBondContact O-ND2 3.17Å
132M98.1Very high96.7Very high1 Ų156.4 Ų56.41%0.00529%0.292CS..Hα-helixtrans-58.8-35.1170.7-64.3170.375.600111.8I56 P59 F64 Y69 I92 M94 V128 R129 K130 A134I56-M132 HydrophobicContact CG2-SD 3.8Å; P59-M132 HydrophobicContact CG-CB 4Å; F64-M132 HydrophobicContact CB-CE 3.44Å; F64-M132 VanDerWaalsContact CB-CE 3.44Å; F64-M132 HydrophobicContact CD1-CE 3.7Å; F64-M132 HydrophobicContact CD2-CB 3.83Å; F64-M132 HydrophobicContact CD2-CE 4.05Å; F64-M132 HydrophobicContact CD2-CG 4.49Å; F64-M132 HydrophobicContact CE1-CE 4.48Å; F64-M132 HydrophobicContact CE2-CB 3.99Å; F64-M132 WeakPolarHBondContact CE2-O 3.37Å; F64-M132 HydrophobicContact CG-CB 4.43Å; F64-M132 HydrophobicContact CG-CE 3.45Å; F64-M132 VanDerWaalsContact CG-CE 3.45Å; Y69-M132 HydrophobicContact CD2-CE 3.68Å; Y69-M132 HydrophobicContact CE2-CE 3.6Å; Y69-M132 HydrophobicContact CG-CE 4.41Å; I92-M132 HydrophobicContact CD1-CE 4.06Å; M94-M132 HydrophobicContact CE-CG 3.92Å; M94-M132 HydrophobicContact SD-CB 4.48Å; M94-M132 HydrophobicContact SD-CG 3.56Å; M94-M132 VanDerWaalsContact SD-CG 3.56Å; V128-M132 WeakPolarHBondContact O-CG 2.87Å; V128-M132 PolarHBondContact O-N 2.93Å; R129-M132 WeakPolarHBondContact O-CB 3.35Å; R129-M132 PolarHBondContact O-N 2.8Å; K130-M132 VanDerWaalsContact C-N 3.32Å; K130-M132 PolarHBondContact O-N 3.2Å; M132-A134 VanDerWaalsContact C-N 3.27Å; M132-A134 PolarHBondContact O-N 3Å
133S96.7Very high96.6Very high65 Ų6554.7 Ų54.746%0.45529%0.289SS..THydrogen-bonded Turntrans-79.5-1.3175.1-56.90000114.7P59 R129 K130 K131P59-S133 WeakPolarHBondContact CB-OG 3.3Å; P59-S133 VanDerWaalsContact CG-OG 3.29Å; P59-S133 WeakPolarHBondContact CG-OG 3.42Å; R129-S133 PolarHBondContact O-N 3.18Å; K130-S133 PolarHBondContact O-N 3.03Å; K130-S133 VanDerWaalsContact O-N 3.14Å; K131-S133 PolarHBondContact O-N 2.61Å
134A96.9Very high96.6Very high27 Ų2756.5 Ų56.522%0.22331%0.307CS..SBendtrans-69.6146.5-179.900000111.6K130 K131 M132 E136 N137K130-A134 PolarHBondContact O-N 3.32Å; K131-A134 HydrophobicContact CD-CB 4.24Å; K131-A134 WeakPolarHBondContact O-CB 3.16Å; K131-A134 PolarHBondContact O-N 3.21Å; M132-A134 VanDerWaalsContact C-N 3.27Å; M132-A134 PolarHBondContact O-N 3Å; A134-E136 HydrophobicContact CB-CG 4.13Å; A134-E136 PolarHBondContact O-N 3.49Å; A134-N137 PolarHBondContact O-N 3.14Å
135S95.8Very high96.3Very high104 Ų10461.9 Ų61.973%0.72733%0.332SS*.G310 helixtrans-58.2-32.9-17654.50000113.8N137 S138S135-N137 PolarHBondContact O-N 3.49Å; S135-S138 VanDerWaalsContact O-CB 3.3Å; S135-S138 WeakPolarHBondContact O-CB 3.31Å; S135-S138 PolarHBondContact O-N 3.4Å; S135-S138 VanDerWaalsContact O-N 3.13Å; S135-S138 PolarHBondContact O-OG 3.43Å
136E95.3Very high95.9Very high86 Ų8668.3 Ų68.340%0.40237%0.366SS..G310 helixtrans-60.7-24.2175.365-174.9-164.900113.5H95 K131 A134H95-E136 HydrophobicContact CB-CG 4.38Å; H95-E136 IonicContact CG-OE1 2.7Å; H95-E136 IonicContact ND1-OE1 3.31Å; H95-E136 PolarHBondContact ND1-OE1 3.34Å; H95-E136 IonicContact ND1-OE2 3.66Å; K131-E136 WeakPolarHBondContact CE-OE1 3.19Å; K131-E136 IonicContact NZ-OE1 2.61Å; K131-E136 PolarHBondContact NZ-OE1 3.1Å; K131-E136 IonicContact NZ-OE2 3.62Å; A134-E136 HydrophobicContact CB-CG 4.13Å; A134-E136 PolarHBondContact O-N 3.49Å
137N96.2Very high95.9Very high0 Ų067.5 Ų67.50%036%0.364CS..G310 helixtrans-98.1-3179.8-64.2-47.3000113F64 H95 K131 A134 S135 R139 L140F64-N137 HydrophobicContact CE2-CB 3.91Å; F64-N137 HydrophobicContact CZ-CB 3.99Å; H95-N137 PolarHBondContact N-OD1 3Å; K131-N137 PolarHBondContact O-ND2 3.17Å; A134-N137 PolarHBondContact O-N 3.14Å; S135-N137 PolarHBondContact O-N 3.49Å; N137-R139 VanDerWaalsContact C-N 3.28Å; N137-R139 PolarHBondContact O-N 3.39Å; N137-L140 HydrophobicContact CB-CD1 4.23Å; N137-L140 VanDerWaalsContact OD1-CD1 3.3Å; N137-L140 WeakPolarHBondContact OD1-CD1 3.19Å
138S93.6Very high95.9Very high58 Ų5870.3 Ų70.341%0.40638%0.382SS..THydrogen-bonded Turntrans-67.8-19.5-170.863.40000115.6P63 S135P63-S138 VanDerWaalsContact CG-O 3.24Å; P63-S138 WeakPolarHBondContact CG-O 3.41Å; S135-S138 VanDerWaalsContact O-CB 3.3Å; S135-S138 WeakPolarHBondContact O-CB 3.31Å; S135-S138 PolarHBondContact O-N 3.4Å; S135-S138 VanDerWaalsContact O-N 3.13Å; S135-S138 PolarHBondContact O-OG 3.43Å
139R92Very high95.7Very high228 Ų22873.9 Ų73.986%0.8640%0.398SS*.THydrogen-bonded Turntrans-125.213.1-174.9-64.5-172.8-67.7-112.40.5113.6N137 A141N137-R139 VanDerWaalsContact C-N 3.28Å; N137-R139 PolarHBondContact O-N 3.39Å; R139-A141 PolarHBondContact O-N 3.41Å
140L93.9Very high95.6Very high49 Ų4974.8 Ų74.826%0.25741%0.407SS..PPolyproline II helixtrans-76.5120.4-179.8-63.6179.2000110R93 N137 Q142R93-L140 HydrophobicContact CG-CB 4.35Å; R93-L140 HydrophobicContact CG-CD1 4.43Å; R93-L140 WeakPolarHBondContact O-CD1 3.29Å; N137-L140 HydrophobicContact CB-CD1 4.23Å; N137-L140 VanDerWaalsContact OD1-CD1 3.3Å; N137-L140 WeakPolarHBondContact OD1-CD1 3.19Å; L140-Q142 PolarHBondContact O-N 3.21Å; L140-Q142 PolarHBondContact O-NE2 3.2Å
141A95.5Very high95.5Very high78 Ų7870.6 Ų70.665%0.64539%0.394SS*.PPolyproline II helixtrans-61.9117.2170.200000109.2R93 R139R93-A141 VanDerWaalsContact CD-O 3.28Å; R93-A141 WeakPolarHBondContact CD-O 3.31Å; R139-A141 PolarHBondContact O-N 3.41Å
142Q97.5Very high95.4Very high30 Ų3071.8 Ų71.814%0.1440%0.404CS..PPolyproline II helixtrans-82.8151.2-178.6-66.5-53.6-56.900111.6P63 F64 R93 L140P63-Q142 HydrophobicContact CB-CG 3.95Å; F64-Q142 HydrophobicContact CD1-CG 4.2Å; F64-Q142 HydrophobicContact CE1-CG 4.23Å; F64-Q142 VanDerWaalsContact CE1-NE2 3.31Å; R93-Q142 PolarHBondContact O-NE2 3.07Å; R93-Q142 PolarHBondContact O-OE1 2.98Å; L140-Q142 PolarHBondContact O-N 3.21Å; L140-Q142 PolarHBondContact O-NE2 3.2Å
143P96.9Very high95.2Very high31 Ų3176 Ų7620%0.20143%0.427CS..PPolyproline II helixtrans-56.4165.1168.3-24.536.3000112.4R67 K91 S147R67-P143 PolarHBondContact NH1-O 2.69Å; K91-P143 HydrophobicContact CB-CB 4.06Å; K91-P143 HydrophobicContact CB-CG 4.09Å; P143-S147 WeakPolarHBondContact CB-OG 3.41Å
144P96.3Very high95.1Very high103 Ų10376.7 Ų76.767%0.66943%0.425SS*.PPolyproline II helixtrans-51.4142.4169.7-24.934.8000111.2S147P144-S147 VanDerWaalsContact O-CB 3.3Å; P144-S147 WeakPolarHBondContact O-CB 3.44Å; P144-S147 PolarHBondContact O-N 2.65Å; P144-S147 PolarHBondContact O-OG 2.8Å
145E93.5Very high95Very high114 Ų11480 Ų8053%0.53344%0.439SS..THydrogen-bonded Turntrans-58.6146.4176.1-164.1175.6169.500110.8R67 S147R67-E145 HydrophobicContact CG-CG 4.4Å; E145-S147 PolarHBondContact O-N 3.13Å; E145-S147 VanDerWaalsContact O-N 3.07Å
146N90.1Very high95Very high135 Ų13578.3 Ų78.372%0.72242%0.418SS*.THydrogen-bonded Turntrans62.57.5-176.9-48.4-53.3000115.4
147S96.3Very high95Very high28 Ų2877.7 Ų77.720%0.19642%0.419CS..  trans-67.6144.216960.90000110.5T90 K91 P143 P144 E145T90-S147 CarbonylContact C-O 3.49Å; T90-S147 WeakPolarHBondContact CA-O 3.4Å; K91-S147 VanDerWaalsContact CB-OG 3.25Å; K91-S147 WeakPolarHBondContact CB-OG 3.18Å; K91-S147 PolarHBondContact N-O 3.31Å; P143-S147 WeakPolarHBondContact CB-OG 3.41Å; P144-S147 VanDerWaalsContact O-CB 3.3Å; P144-S147 WeakPolarHBondContact O-CB 3.44Å; P144-S147 PolarHBondContact O-N 2.65Å; P144-S147 PolarHBondContact O-OG 2.8Å; E145-S147 PolarHBondContact O-N 3.13Å; E145-S147 VanDerWaalsContact O-N 3.07Å
148T97.7Very high94.8Very high80 Ų8084.2 Ų84.249%0.49145%0.454SS..BIsolated β-bridgetrans-122.5158.4178.960.30000111.5V89 K91V89-T148 HydrophobicContact CG1-CG2 4.29Å; V89-T148 CarbonylContact O-C 3.52Å; V89-T148 WeakPolarHBondContact O-CA 3.34Å; V89-T148 WeakPolarHBondContact O-CB 3.3Å; K91-T148 WeakPolarHBondContact CD-O 3.24Å; K91-T148 WeakPolarHBondContact CE-O 3.5Å; K91-T148 PolarHBondContact NZ-O 3.47Å
149F94.8Very high95Very high76 Ų7686.5 Ų86.533%0.33346%0.459SS..  trans-70.40171.4-70.4-81000111.7F88 V89 T90 K91 I92 E99 G102F88-F149 HydrophobicContact CB-CD2 4.14Å; F88-F149 HydrophobicContact CB-CE2 3.6Å; F88-F149 VanDerWaalsContact O-CD2 3.3Å; F88-F149 WeakPolarHBondContact O-CD2 3.47Å; V89-F149 PolarHBondContact O-N 3.48Å; T90-F149 WeakPolarHBondContact O-CE2 3.25Å; K91-F149 VanDerWaalsContact CA-CE2 3.47Å; K91-F149 HydrophobicContact CB-CE2 4.41Å; K91-F149 HydrophobicContact CG-CD1 3.86Å; K91-F149 HydrophobicContact CG-CD2 4.05Å; K91-F149 HydrophobicContact CG-CE1 3.89Å; K91-F149 HydrophobicContact CG-CE2 4.07Å; K91-F149 HydrophobicContact CG-CG 3.95Å; K91-F149 HydrophobicContact CG-CZ 3.99Å; I92-F149 HydrophobicContact CG2-CE2 4.41Å; I92-F149 HydrophobicContact CG2-CZ 4.43Å; E99-F149 WeakPolarHBondContact O-CE1 3.47Å; G102-F149 VanDerWaalsContact CA-CE2 3.4Å; G102-F149 VanDerWaalsContact N-CE1 3.28Å

Retrieved 149 of 149 residues in 47.6 ms (Link to these results)

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