A0A096NE32_PAPAN Loading...

Agouti-related protein

Involved in the regulation of melanogenesis. The binding of ASP to MC1R precludes alpha-MSH initiated signaling and thus blocks production of cAMP, leading to a down-regulation of eumelanogenesis (brown/black pigment) and thus increasing synthesis of pheomelanin (yellow/red pigment). Plays a role in weight homeostasis. Involved in the control of feeding behavior through the central melanocortin system. Acts as alpha melanocyte-stimulating hormone antagonist by inhibiting cAMP production mediated by stimulation of melanocortin receptors within the hypothalamus and adrenal gland. Has very low activity with MC5R. Is an inverse agonist for MC3R and MC4R being able to suppress their constitutive activity. It promotes MC3R and MC4R endocytosis in an arrestin-dependent manner.

AlphaFold DB , UniProt , Accession A0A096NE32, Species PAPAN (Papio anubis, Olive baboon), Gene AGRP, Length 132 aa.

Structure Viewer
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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
1M61.6Low73.8Confident205 Ų205103.4 Ų103.4100%1.0162%0.615SS**  0-51.50-58.7-47.4175.800112.1T3 A4 A5M1-T3 VanDerWaalsContact C-N 3.32Å; M1-T3 PolarHBondContact O-N 3.48Å; M1-A4 PolarHBondContact O-N 3.04Å; M1-A5 PolarHBondContact O-N 2.95Å
2L68.4Low73.6Confident143 Ų143105.2 Ų105.275%0.74962%0.618SS**Hα-helixtrans-60.5-38.5177.5-139.378.4000113.4A4 A5 L6L2-A4 PolarHBondContact O-N 3.19Å; L2-A5 PolarHBondContact O-N 3.47Å; L2-L6 WeakPolarHBondContact O-CG 3.3Å; L2-L6 PolarHBondContact O-N 3.06Å; L2-L6 VanDerWaalsContact O-N 3.13Å
3T70.1Confident73.3Confident101 Ų101108.2 Ų108.262%0.6263%0.629SS**Hα-helixtrans-65.4-37.4-179.249.70000113.3M1 L6 L7M1-T3 VanDerWaalsContact C-N 3.32Å; M1-T3 PolarHBondContact O-N 3.48Å; T3-L6 PolarHBondContact O-N 3.39Å; T3-L7 VanDerWaalsContact O-CG 3.29Å; T3-L7 WeakPolarHBondContact O-CG 3.48Å; T3-L7 PolarHBondContact O-N 3.12Å; T3-L7 VanDerWaalsContact O-N 3.09Å
4A73Confident73Confident61 Ų61105.9 Ų105.950%0.50463%0.629SS.*Hα-helixtrans-68.5-38.3177.300000112M1 L2 L7 S8M1-A4 PolarHBondContact O-N 3.04Å; L2-A4 PolarHBondContact O-N 3.19Å; A4-L7 PolarHBondContact O-N 3.17Å; A4-S8 PolarHBondContact O-N 3.5Å
5A74.1Confident72.8Confident64 Ų64106.5 Ų106.553%0.52963%0.627SS.*Hα-helixtrans-65.8-40.1176.100000112M1 L2 S8 C9M1-A5 PolarHBondContact O-N 2.95Å; L2-A5 PolarHBondContact O-N 3.47Å; A5-S8 PolarHBondContact O-N 3.31Å; A5-C9 WeakPolarHBondContact O-CB 3.38Å; A5-C9 PolarHBondContact O-N 3.37Å
6L77.1Confident71.7Confident117 Ų117106.6 Ų106.661%0.61363%0.632SS**Hα-helixtrans-66.5-40.5177-66.7173.7000112.2L2 T3 C9 A10L2-L6 WeakPolarHBondContact O-CG 3.3Å; L2-L6 PolarHBondContact O-N 3.06Å; L2-L6 VanDerWaalsContact O-N 3.13Å; T3-L6 PolarHBondContact O-N 3.39Å; L6-C9 PolarHBondContact O-N 2.93Å; L6-A10 PolarHBondContact O-N 2.92Å
7L77.9Confident71Confident130 Ų130106.1 Ų106.168%0.68164%0.642SS**Hα-helixtrans-65.4-40176.2-70.4171.6000112.2T3 A4 C9 L11T3-L7 VanDerWaalsContact O-CG 3.29Å; T3-L7 WeakPolarHBondContact O-CG 3.48Å; T3-L7 PolarHBondContact O-N 3.12Å; T3-L7 VanDerWaalsContact O-N 3.09Å; A4-L7 PolarHBondContact O-N 3.17Å; L7-C9 VanDerWaalsContact C-N 3.33Å; L7-L11 PolarHBondContact O-N 3.3Å; L7-L11 VanDerWaalsContact O-N 3.14Å
8S78.1Confident70.3Confident69 Ų69107.4 Ų107.448%0.48365%0.65SS.*Hα-helixtrans-64.3-38.8174.8-173.20000112.2A4 A5 L11 L12A4-S8 PolarHBondContact O-N 3.5Å; A5-S8 PolarHBondContact O-N 3.31Å; S8-L11 PolarHBondContact O-N 3.34Å; S8-L12 PolarHBondContact O-N 3.17Å
9C74.3Confident69.5Low67 Ų67112.1 Ų112.145%0.45367%0.665SS.*Hα-helixtrans-68.9-42.7179.5-163.50000111.5A5 L6 L7 L11 L12 L13A5-C9 WeakPolarHBondContact O-CB 3.38Å; A5-C9 PolarHBondContact O-N 3.37Å; L6-C9 PolarHBondContact O-N 2.93Å; L7-C9 VanDerWaalsContact C-N 3.33Å; C9-L11 VanDerWaalsContact C-N 3.29Å; C9-L11 PolarHBondContact O-N 3.41Å; C9-L12 PolarHBondContact O-N 3.48Å; C9-L13 WeakPolarHBondContact O-CG 3.49Å; C9-L13 PolarHBondContact O-N 2.91Å
10A78.8Confident68.3Low60 Ų60109.7 Ų109.750%0.49666%0.664SS.*Hα-helixtrans-62.1-36.4175.800000112.4L6 L13 A14L6-A10 PolarHBondContact O-N 2.92Å; A10-L13 PolarHBondContact O-N 3.23Å; A10-A14 WeakPolarHBondContact O-CB 3.3Å; A10-A14 PolarHBondContact O-N 3.23Å; A10-A14 VanDerWaalsContact O-N 3.16Å
11L78Confident67.2Low120 Ų120108.1 Ų108.163%0.62866%0.663SS**Hα-helixtrans-67.4-41.2177.8-161.773000112L7 S8 C9 L13 A14 L15L7-L11 PolarHBondContact O-N 3.3Å; L7-L11 VanDerWaalsContact O-N 3.14Å; S8-L11 PolarHBondContact O-N 3.34Å; C9-L11 VanDerWaalsContact C-N 3.29Å; C9-L11 PolarHBondContact O-N 3.41Å; L11-L13 VanDerWaalsContact C-N 3.33Å; L11-L13 PolarHBondContact O-N 2.94Å; L11-A14 PolarHBondContact O-N 2.97Å; L11-L15 WeakPolarHBondContact O-CD1 3.38Å; L11-L15 PolarHBondContact O-N 3.47Å
12L71.4Confident66.8Low125 Ų125107.6 Ų107.665%0.65466%0.658SS**Hα-helixtrans-65.1-35.1177-76.3162.9000112.8S8 C9 A14S8-L12 PolarHBondContact O-N 3.17Å; C9-L12 PolarHBondContact O-N 3.48Å; L12-A14 VanDerWaalsContact C-N 3.31Å
13L70.3Confident65.4Low145 Ų145108.8 Ų108.876%0.75966%0.661SS**Hα-helixtrans-78.4-15.9177.4-65.6173.2000113.3C9 A10 L11C9-L13 WeakPolarHBondContact O-CG 3.49Å; C9-L13 PolarHBondContact O-N 2.91Å; A10-L13 PolarHBondContact O-N 3.23Å; L11-L13 VanDerWaalsContact C-N 3.33Å; L11-L13 PolarHBondContact O-N 2.94Å
14A68.4Low64.3Low76 Ų76107.3 Ų107.363%0.62867%0.666SS**Hα-helixtrans-89.8-10.9176.500000113.4A10 L11 L12A10-A14 WeakPolarHBondContact O-CB 3.3Å; A10-A14 PolarHBondContact O-N 3.23Å; A10-A14 VanDerWaalsContact O-N 3.16Å; L11-A14 PolarHBondContact O-N 2.97Å; L12-A14 VanDerWaalsContact C-N 3.31Å
15L69.9Low62.5Low115 Ų115111.7 Ų111.760%0.60268%0.681SS**SBendtrans-73.1125.1170-88.481.7000108.7L11 A17L11-L15 WeakPolarHBondContact O-CD1 3.38Å; L11-L15 PolarHBondContact O-N 3.47Å; L15-A17 PolarHBondContact O-N 3.38Å; L15-A17 VanDerWaalsContact O-N 3.13Å
16P55.7Low60.7Low108 Ų108112.8 Ų112.870%0.70169%0.689SS**  trans-60.7123.7175.325.4-30.7000107.8T18P16-T18 VanDerWaalsContact C-N 3.3Å; P16-T18 PolarHBondContact O-N 2.69Å
17A60.8Low58.8Low97 Ų97112.8 Ų112.880%0.80270%0.696SS**  trans-59.799.8168.100000107L15 Q19L15-A17 PolarHBondContact O-N 3.38Å; L15-A17 VanDerWaalsContact O-N 3.13Å; A17-Q19 PolarHBondContact O-N 3Å
18T58.1Low56.9Low130 Ų130115.3 Ų115.380%0.79871%0.71SS**  trans-69.579.1168.153.80000106.9P16 G20P16-T18 VanDerWaalsContact C-N 3.3Å; P16-T18 PolarHBondContact O-N 2.69Å; T18-G20 PolarHBondContact O-N 2.6Å
19Q55.2Low55.3Low197 Ų197120.8 Ų120.892%0.92173%0.728SS**  trans-70.671.6155.2-166.6168.411.100106.1A17A17-Q19 PolarHBondContact O-N 3Å
20G44Very low53.9Low63 Ų63120.7 Ų120.765%0.64974%0.738SS**  trans-104.490.5-174.600000109.9T18T18-G20 PolarHBondContact O-N 2.6Å
21A46.5Very low52Low77 Ų77126 Ų12664%0.63676%0.756SS**  trans50.9108.1149.500000118.3M23A21-M23 PolarHBondContact O-N 2.98Å
22Q53Low50.1Low194 Ų194131.5 Ų131.591%0.90777%0.769SS**  trans-37.8107.9144.6-63.6-9338.900109.9G24Q22-G24 PolarHBondContact O-N 3.4Å
23M37.9Very low48.7Very low168 Ų168136.5 Ų136.583%0.82878%0.779SS**  trans-77.384.4164.1-118.482.2-170.600107.4A21 L25A21-M23 PolarHBondContact O-N 2.98Å; M23-L25 PolarHBondContact O-N 3.39Å
24G46.8Very low47.5Very low70 Ų70134.9 Ų134.972%0.72278%0.777SS**  trans-67.6113.4153.400000108.2Q22Q22-G24 PolarHBondContact O-N 3.4Å
25L36.5Very low45.9Very low154 Ų154138.5 Ų138.581%0.80679%0.786SS**  trans-137.697.1164.3-118.6149.6000108.1M23M23-L25 PolarHBondContact O-N 3.39Å
26A36.6Very low44.5Very low86 Ų86142.1 Ų142.171%0.71180%0.8SS**  trans49.7134.1155.300000121
27P36.4Very low43.6Very low117 Ų117140.5 Ų140.576%0.7680%0.796SS**  trans-69.3137.9171.9-3.719.7000111E29P27-E29 PolarHBondContact O-N 2.95Å
28L38.9Very low42.7Very low184 Ų184143.4 Ų143.496%0.96380%0.797SS**  trans-74.380.9152.9-87.1-171.4000108.8
29E44.7Very low41.6Very low183 Ų183146.5 Ų146.586%0.85580%0.799SS**  trans-68.9127.3142.6-96.4-139.6104.500107.7P27P27-E29 PolarHBondContact O-N 2.95Å
30G43.3Very low41.1Very low66 Ų66142.8 Ų142.868%0.6879%0.793SS**  trans14947.3167.500000117.6
31I38.9Very low41Very low170 Ų170147.9 Ų147.987%0.87280%0.8SS**  trans-126.274143.3-52.5-175000107.1R33I31-R33 PolarHBondContact O-N 3.23Å; I31-R33 VanDerWaalsContact O-N 3.16Å
32R38.3Very low40.6Very low236 Ų236151.4 Ų151.489%0.89181%0.807SS**  trans-68.9105.8164.5-165.4-173.6-167.9172.14.8106.5P34R32-P34 VanDerWaalsContact O-CD 3.29Å; R32-P34 WeakPolarHBondContact O-CD 3.48Å
33R41.8Very low40.5Very low231 Ų231147.8 Ų147.887%0.87280%0.8SS**  trans-62.4118.8163.8-124.3-175.1178.3150.2-1.8107.7I31I31-R33 PolarHBondContact O-N 3.23Å; I31-R33 VanDerWaalsContact O-N 3.16Å
34P45.4Very low40.3Very low110 Ų110143.3 Ų143.371%0.71480%0.797SS**  trans-91.2104.6163.230.2-17.1000107.3R32R32-P34 VanDerWaalsContact O-CD 3.29Å; R32-P34 WeakPolarHBondContact O-CD 3.48Å
35D35.4Very low40.2Very low153 Ų153149 Ų14982%0.81881%0.81SS**  trans17255.1143.8-90.8-40.9000110.8
36Q39.4Very low40.1Very low191 Ų191145 Ų14589%0.89381%0.806SS**  trans-99.877.5151-78.5-177.132.600107L38Q36-L38 PolarHBondContact O-N 3.33Å
37A36.8Very low40.4Very low74 Ų74148.9 Ų148.961%0.61281%0.814SS**  trans-69.2119.1160.200000107.3F39A37-F39 PolarHBondContact O-N 2.99Å
38L43.2Very low40.8Very low158 Ų158155.6 Ų155.683%0.82782%0.824SS**  trans-44.2128.4164.7-80.973.1000110.2Q36Q36-L38 PolarHBondContact O-N 3.33Å
39F34.2Very low41Very low194 Ų194150.5 Ų150.585%0.85181%0.808SS**  trans-125.3132.6146-86.9-84.3000109.2A37A37-F39 PolarHBondContact O-N 2.99Å
40P44.4Very low41Very low120 Ų120148.2 Ų148.278%0.77981%0.809SS**  trans-76.5154.9-171.8-9.827.7000113.1
41E42.3Very low40.8Very low170 Ų170151.1 Ų151.179%0.79481%0.809SS**  trans-32.8162.6163.1-79.7-87.8116.300118
42L37.3Very low41.4Very low150 Ų150152.2 Ų152.279%0.78581%0.807SS**  trans106.2148.9148.6-82.7145.3000119.3
43P52.6Low41.8Very low118 Ų118146.6 Ų146.677%0.76679%0.789SS**  -125.7170.7-100.443.9-30.8000112.8
44G32.6Very low42.5Very low74 Ų74139.1 Ų139.176%0.76377%0.77SS**  trans179.3112.1167.500000116
45L44.6Very low43Very low191 Ų191140.1 Ų140.1100%177%0.774SS**  trans-39.4142.8162.8-84.5106.9000113.8
46G35.8Very low43.9Very low70 Ų70135.9 Ų135.972%0.72276%0.76SS**  trans172.591.1159.100000115.8
47L41.2Very low44.7Very low167 Ų167131 Ų13187%0.87474%0.737SS**  trans31.2117.2147.1-89.558.9000119.1A49L47-A49 PolarHBondContact O-N 3.45Å
48R46.7Very low45.6Very low257 Ų257132.3 Ų132.397%0.9773%0.733SS**  trans-58.8102.4152.7-78.9-175.8176.8-149.8-1.4109.3
49A41.5Very low46.5Very low77 Ų77127 Ų12764%0.63671%0.712SS**  trans-97.9135.8158.900000108.5L47 L51L47-A49 PolarHBondContact O-N 3.45Å; A49-L51 PolarHBondContact O-N 3.47Å
50P45.6Very low47.9Very low135 Ų135123.7 Ų123.788%0.87770%0.7SS**  trans-68.696.8171-8.123.8000108.1K52P50-K52 PolarHBondContact O-N 3.19Å
51L39.9Very low49.1Very low128 Ų128122 Ų12267%0.6768%0.681SS**  trans-73.8119.1-178.6-162.2149.6000108.3A49 K53A49-L51 PolarHBondContact O-N 3.47Å; L51-K53 PolarHBondContact O-N 2.98Å
52K49.8Very low50.5Low193 Ų193119.1 Ų119.184%0.83967%0.671SS**  trans-62.9112.8170.9-69.7175177.9179.70107.5P50 T54P50-K52 PolarHBondContact O-N 3.19Å; K52-T54 PolarHBondContact O-N 3.02Å
53K47.2Very low52.1Low117 Ų117116.9 Ų116.951%0.50966%0.659SS.*  trans-44.6123.9178-82.3178.9174179.70110.5L51 E57 L58 E61L51-K53 PolarHBondContact O-N 2.98Å; K53-E57 WeakPolarHBondContact CA-OE2 3.22Å; K53-L58 HydrophobicContact CB-CD1 4.07Å; K53-E61 WeakPolarHBondContact CE-OE1 3.35Å; K53-E61 WeakPolarHBondContact CE-OE2 3.41Å; K53-E61 IonicContact NZ-OE1 3.11Å; K53-E61 PolarHBondContact NZ-OE1 3.17Å; K53-E61 IonicContact NZ-OE2 3.94Å; K53-E61 PolarHBondContact NZ-OE2 3.44Å
54T56.3Low53.3Low75 Ų75116.3 Ų116.346%0.4665%0.649SS.*  trans-82.4159.7174.862.30000109.6K52 A56 E57 L58K52-T54 PolarHBondContact O-N 3.02Å; T54-A56 PolarHBondContact O-N 3.45Å; T54-E57 PolarHBondContact O-N 2.99Å; T54-L58 PolarHBondContact O-N 3.32Å
55T55.4Low55.4Low131 Ų131119.1 Ų119.180%0.80464%0.643SS**Hα-helixtrans-57.9-21.7-178.248.70000113.6A59T55-A59 PolarHBondContact O-N 3.41Å
56A55.2Low56.8Low63 Ų63115.6 Ų115.652%0.52162%0.621SS.*Hα-helixtrans-72.8-38.2173.500000112.6T54 A59 E60T54-A56 PolarHBondContact O-N 3.45Å; A56-A59 PolarHBondContact O-N 3.03Å; A56-E60 WeakPolarHBondContact O-CG 3.47Å; A56-E60 PolarHBondContact O-N 2.96Å
57E55.3Low58.7Low88 Ų88114.9 Ų114.941%0.41161%0.608SS.*Hα-helixtrans-72.2-31.1178.5-64.7-172.3121.500112K53 T54 A59 E60 E61K53-E57 WeakPolarHBondContact CA-OE2 3.22Å; T54-E57 PolarHBondContact O-N 2.99Å; E57-A59 VanDerWaalsContact C-N 3.32Å; E57-E60 PolarHBondContact O-N 3.29Å; E57-E61 WeakPolarHBondContact O-CG 3.37Å; E57-E61 PolarHBondContact O-N 2.91Å
58L57.3Low60.3Low102 Ų102112.8 Ų112.853%0.53459%0.594SS.*Hα-helixtrans-65.6-34172.3-100.6106.3000112.8K53 T54 D62K53-L58 HydrophobicContact CB-CD1 4.07Å; T54-L58 PolarHBondContact O-N 3.32Å; L58-D62 PolarHBondContact O-N 3.16Å; L58-D62 VanDerWaalsContact O-N 3.12Å
59A60.7Low61.5Low48 Ų48103.2 Ų103.240%0.39757%0.57SS.*Hα-helixtrans-71.3-38.2178.900000111.8T55 A56 E57 D62 L63T55-A59 PolarHBondContact O-N 3.41Å; A56-A59 PolarHBondContact O-N 3.03Å; E57-A59 VanDerWaalsContact C-N 3.32Å; A59-D62 PolarHBondContact O-N 2.76Å; A59-L63 VanDerWaalsContact O-CG 3.3Å; A59-L63 WeakPolarHBondContact O-CG 3.29Å; A59-L63 PolarHBondContact O-N 2.63Å
60E65.1Low62.9Low124 Ų124104.3 Ų104.358%0.57956%0.564SS**Hα-helixtrans-65.5-39.2175-63.1-71124.400111.3A56 E57 L63 L64A56-E60 WeakPolarHBondContact O-CG 3.47Å; A56-E60 PolarHBondContact O-N 2.96Å; E57-E60 PolarHBondContact O-N 3.29Å; E60-L63 PolarHBondContact O-N 2.88Å; E60-L64 WeakPolarHBondContact O-CB 3.28Å; E60-L64 WeakPolarHBondContact O-CG 3.37Å; E60-L64 PolarHBondContact O-N 2.79Å
61E68.4Low64.1Low84 Ų84100.4 Ų100.439%0.39354%0.544SS..Hα-helixtrans-65.6-38.6175.7-70.8-175.813300112.5K53 E57 L64 Q65K53-E61 WeakPolarHBondContact CE-OE1 3.35Å; K53-E61 WeakPolarHBondContact CE-OE2 3.41Å; K53-E61 IonicContact NZ-OE1 3.11Å; K53-E61 PolarHBondContact NZ-OE1 3.17Å; K53-E61 IonicContact NZ-OE2 3.94Å; K53-E61 PolarHBondContact NZ-OE2 3.44Å; E57-E61 WeakPolarHBondContact O-CG 3.37Å; E57-E61 PolarHBondContact O-N 2.91Å; E61-L64 PolarHBondContact O-N 2.04Å; E61-Q65 WeakPolarHBondContact O-CB 3.42Å; E61-Q65 PolarHBondContact O-N 3.47Å
62D72.5Confident65.4Low109 Ų109101.3 Ų101.358%0.58355%0.545SS*.Hα-helixtrans-65.5-42.7176.6-163.145.6000111.7L58 A59 L64 Q65 E66L58-D62 PolarHBondContact O-N 3.16Å; L58-D62 VanDerWaalsContact O-N 3.12Å; A59-D62 PolarHBondContact O-N 2.76Å; D62-L64 PolarHBondContact O-N 2.83Å; D62-Q65 WeakPolarHBondContact O-CB 3.26Å; D62-Q65 PolarHBondContact O-N 3.42Å; D62-E66 PolarHBondContact O-N 2.87Å
63L71.4Confident66.1Low103 Ų10396.3 Ų96.354%0.53953%0.53SS..Hα-helixtrans-64.7-38175.1-70.3169.9000112.5A59 E60 A67A59-L63 VanDerWaalsContact O-CG 3.3Å; A59-L63 WeakPolarHBondContact O-CG 3.29Å; A59-L63 PolarHBondContact O-N 2.63Å; E60-L63 PolarHBondContact O-N 2.88Å; L63-A67 WeakPolarHBondContact O-CB 3.49Å; L63-A67 PolarHBondContact O-N 3.47Å
64L76.6Confident66.8Low106 Ų10696.1 Ų96.156%0.55553%0.534SS*.Hα-helixtrans-68-37174.8-71.9172.2000111.7E60 E61 D62 A67 Q68E60-L64 WeakPolarHBondContact O-CB 3.28Å; E60-L64 WeakPolarHBondContact O-CG 3.37Å; E60-L64 PolarHBondContact O-N 2.79Å; E61-L64 PolarHBondContact O-N 2.04Å; D62-L64 PolarHBondContact O-N 2.83Å; L64-A67 PolarHBondContact O-N 3.11Å; L64-Q68 WeakPolarHBondContact O-CB 3.29Å; L64-Q68 VanDerWaalsContact O-CG 3.26Å; L64-Q68 WeakPolarHBondContact O-CG 2.89Å; L64-Q68 PolarHBondContact O-N 3.25Å
65Q77.1Confident66.9Low133 Ų13399.4 Ų99.462%0.62155%0.549SS*.Hα-helixtrans-68-39.7176.8-160.1118.3-8.400111.5E61 D62 Q68 A69E61-Q65 WeakPolarHBondContact O-CB 3.42Å; E61-Q65 PolarHBondContact O-N 3.47Å; D62-Q65 WeakPolarHBondContact O-CB 3.26Å; D62-Q65 PolarHBondContact O-N 3.42Å; Q65-Q68 PolarHBondContact O-N 2.87Å; Q65-A69 PolarHBondContact O-N 2.99Å
66E73.1Confident67.1Low117 Ų11797.4 Ų97.455%0.54754%0.54SS..Hα-helixtrans-66.4-42.9174.7-160.3-179.7116.900111.3D62 Q68 A69 L70D62-E66 PolarHBondContact O-N 2.87Å; E66-Q68 VanDerWaalsContact C-N 3.33Å; E66-Q68 PolarHBondContact O-N 2.96Å; E66-A69 PolarHBondContact O-N 3.32Å; E66-L70 VanDerWaalsContact O-CG 3.3Å; E66-L70 WeakPolarHBondContact O-CG 3.44Å; E66-L70 PolarHBondContact O-N 3.01Å
67A76.3Confident67.2Low55 Ų55100.9 Ų100.946%0.45555%0.546SS..Hα-helixtrans-62.1-38.417500000112.8L63 L64 L70 A71L63-A67 WeakPolarHBondContact O-CB 3.49Å; L63-A67 PolarHBondContact O-N 3.47Å; L64-A67 PolarHBondContact O-N 3.11Å; A67-L70 PolarHBondContact O-N 3.16Å; A67-A71 WeakPolarHBondContact O-CB 3.03Å; A67-A71 PolarHBondContact O-N 2.02Å
68Q74.6Confident67.2Low124 Ų124101.6 Ų101.658%0.57955%0.552SS**Hα-helixtrans-66.5-42.4174.2-74.8172.510.300111.7L64 Q65 E66 L70 A71 E72L64-Q68 WeakPolarHBondContact O-CB 3.29Å; L64-Q68 VanDerWaalsContact O-CG 3.26Å; L64-Q68 WeakPolarHBondContact O-CG 2.89Å; L64-Q68 PolarHBondContact O-N 3.25Å; Q65-Q68 PolarHBondContact O-N 2.87Å; E66-Q68 VanDerWaalsContact C-N 3.33Å; E66-Q68 PolarHBondContact O-N 2.96Å; Q68-L70 VanDerWaalsContact C-N 3.33Å; Q68-L70 PolarHBondContact O-N 3.48Å; Q68-A71 PolarHBondContact O-N 2.95Å; Q68-E72 WeakPolarHBondContact O-CG 3.49Å; Q68-E72 PolarHBondContact O-N 3.09Å
69A71.4Confident67.4Low56 Ų56108.4 Ų108.446%0.46357%0.571SS.*Hα-helixtrans-62.8-39.3175.700000112.1Q65 E66 V73Q65-A69 PolarHBondContact O-N 2.99Å; E66-A69 PolarHBondContact O-N 3.32Å; A69-V73 VanDerWaalsContact O-CG2 3.29Å; A69-V73 WeakPolarHBondContact O-CG2 3.04Å; A69-V73 PolarHBondContact O-N 3.02Å
70L70.9Confident67.2Low99 Ų99113.2 Ų113.252%0.51858%0.583SS.*Hα-helixtrans-68.1-37.3174.8-67.3174.1000112.1E66 A67 Q68 V73 L74E66-L70 VanDerWaalsContact O-CG 3.3Å; E66-L70 WeakPolarHBondContact O-CG 3.44Å; E66-L70 PolarHBondContact O-N 3.01Å; A67-L70 PolarHBondContact O-N 3.16Å; Q68-L70 VanDerWaalsContact C-N 3.33Å; Q68-L70 PolarHBondContact O-N 3.48Å; L70-V73 PolarHBondContact O-N 2.94Å; L70-L74 VanDerWaalsContact O-CG 3.28Å; L70-L74 WeakPolarHBondContact O-CG 3.41Å; L70-L74 PolarHBondContact O-N 3.34Å
71A72.1Confident67.1Low54 Ų54112.6 Ų112.645%0.44659%0.59SS.*Hα-helixtrans-64.2-42.4176.200000112.3A67 Q68 V73 L74 D75A67-A71 WeakPolarHBondContact O-CB 3.03Å; A67-A71 PolarHBondContact O-N 2.02Å; Q68-A71 PolarHBondContact O-N 2.95Å; A71-V73 VanDerWaalsContact C-N 3.31Å; A71-V73 PolarHBondContact O-N 2.91Å; A71-L74 PolarHBondContact O-N 3.09Å; A71-L74 VanDerWaalsContact O-N 3.17Å; A71-D75 PolarHBondContact O-N 3.3Å
72E65.9Low66.9Low147 Ų147118.9 Ų118.969%0.68761%0.609SS**Hα-helixtrans-62.8-36.5174.9-69.9-74.5139.500112.1Q68 S76Q68-E72 WeakPolarHBondContact O-CG 3.49Å; Q68-E72 PolarHBondContact O-N 3.09Å; E72-S76 PolarHBondContact O-N 2.81Å; E72-S76 PolarHBondContact O-OG 2.88Å
73V65.4Low66.3Low87 Ų87118.6 Ų118.653%0.52762%0.616SS.*Hα-helixtrans-71.1-31.2174.8173.50000112.2A69 L70 A71 S76A69-V73 VanDerWaalsContact O-CG2 3.29Å; A69-V73 WeakPolarHBondContact O-CG2 3.04Å; A69-V73 PolarHBondContact O-N 3.02Å; L70-V73 PolarHBondContact O-N 2.94Å; A71-V73 VanDerWaalsContact C-N 3.31Å; A71-V73 PolarHBondContact O-N 2.91Å; V73-S76 WeakPolarHBondContact CA-OG 3.5Å; V73-S76 PolarHBondContact O-OG 2.98Å
74L62.4Low66Low114 Ų114118.6 Ų118.660%0.59763%0.625SS**Hα-helixtrans-81-30.5177.7-69.5174.1000113L70 A71 S76 Q77L70-L74 VanDerWaalsContact O-CG 3.28Å; L70-L74 WeakPolarHBondContact O-CG 3.41Å; L70-L74 PolarHBondContact O-N 3.34Å; A71-L74 PolarHBondContact O-N 3.09Å; A71-L74 VanDerWaalsContact O-N 3.17Å; L74-S76 VanDerWaalsContact C-N 3.34Å; L74-Q77 PolarHBondContact O-N 3.05Å
75D58Low65.7Low144 Ų144118.6 Ų118.677%0.7762%0.617SS**Hα-helixtrans-71.8-31.6176-157.866.4000111.7A71 Q77A71-D75 PolarHBondContact O-N 3.3Å; D75-Q77 VanDerWaalsContact C-N 3.3Å; D75-Q77 PolarHBondContact O-N 3.41Å
76S60Low66Low88 Ų88122.8 Ų122.862%0.61563%0.628SS**THydrogen-bonded Turntrans-77.5-8173.155.20000114.5E72 V73 L74 D78E72-S76 PolarHBondContact O-N 2.81Å; E72-S76 PolarHBondContact O-OG 2.88Å; V73-S76 WeakPolarHBondContact CA-OG 3.5Å; V73-S76 PolarHBondContact O-OG 2.98Å; L74-S76 VanDerWaalsContact C-N 3.34Å; S76-D78 PolarHBondContact O-N 2.85Å
77Q56.9Low66.8Low137 Ų137119 Ų11964%0.6461%0.613SS**SBendtrans-73.270.6159.8-73.8-168.258.400109.2L74 D75 R79L74-Q77 PolarHBondContact O-N 3.05Å; D75-Q77 VanDerWaalsContact C-N 3.3Å; D75-Q77 PolarHBondContact O-N 3.41Å; Q77-R79 PolarHBondContact O-N 3.18Å
78D54.7Low67.6Low103 Ų103116.6 Ų116.655%0.55159%0.593SS**  trans-7.296152.1-171.9-139.5000109.1S76 K80S76-D78 PolarHBondContact O-N 2.85Å; D78-K80 PolarHBondContact O-N 3.38Å; D78-K80 WeakPolarHBondContact OD1-CD 3.43Å; D78-K80 WeakPolarHBondContact OD1-CE 2.87Å; D78-K80 IonicContact OD1-NZ 2.87Å; D78-K80 PolarHBondContact OD1-NZ 3.46Å
79R62.2Low68.4Low245 Ų245117.1 Ų117.193%0.92559%0.59SS**  trans-65.972.3172-166.9-175.1-169.2-178.35105.7Q77 P81Q77-R79 PolarHBondContact O-N 3.18Å; R79-P81 WeakPolarHBondContact O-CD 3.38Å
80K56.6Low69.4Low149 Ų149117.3 Ų117.365%0.64858%0.583SS**  trans-50.8120.7-177.2-150.577.1174.1-176.60104.2D78 R82D78-K80 PolarHBondContact O-N 3.38Å; D78-K80 WeakPolarHBondContact OD1-CD 3.43Å; D78-K80 WeakPolarHBondContact OD1-CE 2.87Å; D78-K80 IonicContact OD1-NZ 2.87Å; D78-K80 PolarHBondContact OD1-NZ 3.46Å; K80-R82 PolarHBondContact O-N 2.73Å
81P62.4Low70.3Confident111 Ų111119.2 Ų119.272%0.72159%0.589SS**  trans-52.1115.6169.319.7-28.6000105.1R79 S83R79-P81 WeakPolarHBondContact O-CD 3.38Å; P81-S83 PolarHBondContact O-N 2.97Å
82R65.3Low71.3Confident215 Ų215119.9 Ų119.981%0.81158%0.583SS**  trans-42.4121.9-177-69.2-177.6-179.7107.5-5.1106.4K80 S84K80-R82 PolarHBondContact O-N 2.73Å; R82-S84 PolarHBondContact O-N 3.36Å
83S59Low72.6Confident104 Ų104116 Ų11673%0.72757%0.572SS**SBendtrans-23.3123.2-171.662.10000111.8P81 R85P81-S83 PolarHBondContact O-N 2.97Å; S83-R85 PolarHBondContact O-N 3.1Å
84S65.8Low74Confident103 Ų103112.3 Ų112.372%0.7255%0.55SS**  trans-27.2105.7176.5170.10000110R82 R86R82-S84 PolarHBondContact O-N 3.36Å; S84-R86 PolarHBondContact O-N 2.93Å
85R68.6Low75.4Confident105 Ų105111.8 Ų111.840%0.39655%0.547SS..  trans-60.7115.5-177-69.7-174.7-177.9-165.84.6105.7S83 C87 R89 E92S83-R85 PolarHBondContact O-N 3.1Å; R85-C87 WeakPolarHBondContact CB-O 3.48Å; R85-C87 PolarHBondContact O-N 3.44Å; R85-R89 VanDerWaalsContact NH1-CZ 3.32Å; R85-E92 IonicContact CZ-OE1 3.76Å; R85-E92 IonicContact NH1-OE1 2.76Å; R85-E92 PolarHBondContact NH1-OE1 3Å; R85-E92 IonicContact NH1-OE2 4Å; R85-E92 PolarHBondContact NH1-OE2 2.03Å; R85-E92 VanDerWaalsContact NH1-OE2 3.11Å
86R84.3Confident76.8Confident221 Ų221108.4 Ų108.483%0.83455%0.547SS*.SBendtrans-61.9-8.9-179.2-73.5179.6-86.7-166.3-5.5113.2S84S84-R86 PolarHBondContact O-N 2.93Å
87C90.8Very high78Confident37 Ų37108.9 Ų108.925%0.2554%0.539CS..SBendtrans-155.3157.5176.961.40000111.6R85 P100 C102R85-C87 WeakPolarHBondContact CB-O 3.48Å; R85-C87 PolarHBondContact O-N 3.44Å; C87-P100 CarbonylContact C-O 3.51Å; C87-P100 WeakPolarHBondContact CA-O 3.47Å; C87-P100 VanDerWaalsContact CB-O 3.25Å; C87-P100 WeakPolarHBondContact CB-O 3.39Å; C87-C102 HydrophobicContact CB-CB 3.8Å; C87-C102 WeakPolarHBondContact CB-SG 3.25Å; C87-C102 PolarHBondContact O-SG 2.99Å; C87-C102 WeakPolarHBondContact SG-CA 3.46Å; C87-C102 WeakPolarHBondContact SG-CB 3.46Å; C87-C102 CovalentContact SG-SG 2.04Å; C87-C102 PolarHBondContact SG-SG 2.05Å
88V92.3Very high79.3Confident6 Ų6112 Ų1124%0.03655%0.554CS.*BIsolated β-bridgetrans-90.6133.6175-175.90000110E92 S93 C94 Q97 V99 P100 C101 C102V88-E92 HydrophobicContact CG1-CB 3.76Å; V88-S93 WeakPolarHBondContact CG1-O 2.98Å; V88-C94 HydrophobicContact CG1-CB 4.42Å; V88-C94 HydrophobicContact CG2-CB 4.42Å; V88-Q97 HydrophobicContact CG2-CB 3.86Å; V88-Q97 HydrophobicContact CG2-CG 3.94Å; V88-V99 HydrophobicContact CG2-CG2 3.84Å; V88-P100 PolarHBondContact N-O 3.49Å; V88-C101 CarbonylContact O-C 3.45Å; V88-C101 WeakPolarHBondContact O-CA 3.02Å; V88-C102 PolarHBondContact O-N 3.29Å; V88-C102 PolarHBondContact O-SG 3.18Å; V88-C102 VanDerWaalsContact O-SG 3.42Å
89R91.4Very high80.9Confident134 Ų134109.2 Ų109.251%0.50654%0.54SS..PPolyproline II helixtrans-74.1161.7179.2-57.4-176.2174.4143.8-5111.6R85 H91 E92 C119R85-R89 VanDerWaalsContact NH1-CZ 3.32Å; R89-H91 PolarHBondContact O-N 2.91Å; R89-E92 HydrophobicContact CB-CB 4.38Å; R89-E92 VanDerWaalsContact CB-CD 3.49Å; R89-E92 HydrophobicContact CB-CG 3.89Å; R89-E92 WeakPolarHBondContact CB-OE2 3.48Å; R89-E92 WeakPolarHBondContact CD-OE1 3.33Å; R89-E92 WeakPolarHBondContact CG-OE2 3.32Å; R89-E92 PolarHBondContact N-OE2 2.03Å; R89-E92 IonicContact NH1-OE1 2.69Å; R89-E92 WeakPolarHBondContact O-CB 2.91Å; R89-E92 PolarHBondContact O-N 2.98Å; R89-C119 WeakPolarHBondContact O-CB 3.36Å
90L91.8Very high82.3Confident61 Ų61102 Ų10232%0.31953%0.525SS..BIsolated β-bridgetrans-56.5136.4174-160.972.9000110.4E92 A106 K121L90-E92 PolarHBondContact O-N 2.96Å; L90-E92 VanDerWaalsContact O-N 3.09Å; L90-A106 HydrophobicContact CD1-CB 3.68Å; L90-K121 HydrophobicContact CD1-CG 3.87Å; L90-K121 HydrophobicContact CD2-CD 4.3Å; L90-K121 HydrophobicContact CD2-CG 4.22Å
91H91.1Very high84Confident139 Ų13995.8 Ų95.864%0.64450%0.5SS*.THydrogen-bonded Turntrans62.42.3-175.1-50.9154.1000116R89 C119R89-H91 PolarHBondContact O-N 2.91Å; H91-C119 PolarHBondContact N-O 3.14Å
92E93.3Very high85.4Confident68 Ų6893.4 Ų93.432%0.31849%0.486SS..SBendtrans-82.2156.4167.9-71.1-177.2170.500110.6R85 V88 R89 L90 C94 Y118 C119R85-E92 IonicContact CZ-OE1 3.76Å; R85-E92 IonicContact NH1-OE1 2.76Å; R85-E92 PolarHBondContact NH1-OE1 3Å; R85-E92 IonicContact NH1-OE2 4Å; R85-E92 PolarHBondContact NH1-OE2 2.03Å; R85-E92 VanDerWaalsContact NH1-OE2 3.11Å; V88-E92 HydrophobicContact CG1-CB 3.76Å; R89-E92 HydrophobicContact CB-CB 4.38Å; R89-E92 VanDerWaalsContact CB-CD 3.49Å; R89-E92 HydrophobicContact CB-CG 3.89Å; R89-E92 WeakPolarHBondContact CB-OE2 3.48Å; R89-E92 WeakPolarHBondContact CD-OE1 3.33Å; R89-E92 WeakPolarHBondContact CG-OE2 3.32Å; R89-E92 PolarHBondContact N-OE2 2.03Å; R89-E92 IonicContact NH1-OE1 2.69Å; R89-E92 WeakPolarHBondContact O-CB 2.91Å; R89-E92 PolarHBondContact O-N 2.98Å; L90-E92 PolarHBondContact O-N 2.96Å; L90-E92 VanDerWaalsContact O-N 3.09Å; E92-C94 PolarHBondContact O-N 3.39Å; E92-Y118 VanDerWaalsContact O-CA 3.25Å; E92-Y118 WeakPolarHBondContact O-CA 3.23Å; E92-Y118 WeakPolarHBondContact O-CB 3.06Å; E92-C119 PolarHBondContact O-N 3.14Å
93S93.1Very high86.5Confident64 Ų6485.1 Ų85.145%0.44846%0.457SS..BIsolated β-bridgetrans-67.7128.4179.4179.40000111.6V88 L95 Q97 C117V88-S93 WeakPolarHBondContact CG1-O 2.98Å; S93-L95 PolarHBondContact OG-N 2.97Å; S93-Q97 PolarHBondContact O-NE2 2.86Å; S93-C117 VanDerWaalsContact CA-O 3.29Å; S93-C117 WeakPolarHBondContact CA-O 3.33Å; S93-C117 PolarHBondContact OG-O 3.46Å
94C93.3Very high87.7Confident11 Ų1186.2 Ų86.27%0.07446%0.462CS..  trans-99.53.817247.30000112.9V88 E92 G96 Q97 C108 C117 Y118V88-C94 HydrophobicContact CG1-CB 4.42Å; V88-C94 HydrophobicContact CG2-CB 4.42Å; E92-C94 PolarHBondContact O-N 3.39Å; C94-G96 PolarHBondContact O-N 3.36Å; C94-Q97 PolarHBondContact O-N 3.26Å; C94-C108 HydrophobicContact CB-CB 3.8Å; C94-C108 WeakPolarHBondContact CB-SG 3.25Å; C94-C108 VanDerWaalsContact SG-CA 3.54Å; C94-C108 WeakPolarHBondContact SG-CB 3.07Å; C94-C108 CovalentContact SG-SG 2.03Å; C94-C108 PolarHBondContact SG-SG 3.28Å; C94-C117 PolarHBondContact N-O 3.17Å; C94-C117 VanDerWaalsContact N-O 3.1Å; C94-Y118 VanDerWaalsContact SG-C 3.59Å; C94-Y118 VanDerWaalsContact SG-CA 3.58Å; C94-Y118 PolarHBondContact SG-N 3.18Å; C94-Y118 VanDerWaalsContact SG-N 3.36Å
95L92.4Very high88.8Confident102 Ų10282.4 Ų82.453%0.53444%0.435SS..THydrogen-bonded Turntrans-65.3121.5-179.2-169.571000110.6S93 Q97S93-L95 PolarHBondContact OG-N 2.97Å; L95-Q97 PolarHBondContact O-N 3.29Å; L95-Q97 PolarHBondContact O-OE1 2.93Å
96G87.3Confident89.8Confident74 Ų7477.8 Ų77.876%0.76342%0.42SS*.THydrogen-bonded Turntrans77.2-2.717900000115.3C94C94-G96 PolarHBondContact O-N 3.36Å
97Q85.4Confident90.2Very high98 Ų9870.9 Ų70.946%0.45840%0.402SS..  trans-85.8123.2176-89.270.6-80.200110.1V88 S93 C94 L95 V99V88-Q97 HydrophobicContact CG2-CB 3.86Å; V88-Q97 HydrophobicContact CG2-CG 3.94Å; S93-Q97 PolarHBondContact O-NE2 2.86Å; C94-Q97 PolarHBondContact O-N 3.26Å; L95-Q97 PolarHBondContact O-N 3.29Å; L95-Q97 PolarHBondContact O-OE1 2.93Å; Q97-V99 HydrophobicContact CB-CG2 3.96Å; Q97-V99 HydrophobicContact CG-CG2 4.13Å; Q97-V99 PolarHBondContact O-N 3.1Å
98Q85.3Confident90.3Very high203 Ų20371.9 Ų71.995%0.94941%0.409SS*.  trans-81.16.6172.5-72.217173.900113.3
99V88.3Confident90.4Very high44 Ų4475.9 Ų75.927%0.26742%0.424SS..SBendtrans-102.7145.9-176.8-69.70000111.4V88 Q97V88-V99 HydrophobicContact CG2-CG2 3.84Å; Q97-V99 HydrophobicContact CB-CG2 3.96Å; Q97-V99 HydrophobicContact CG-CG2 4.13Å; Q97-V99 PolarHBondContact O-N 3.1Å
100P91.1Very high90.5Very high92 Ų9271.3 Ų71.360%0.59741%0.412SS*.PPolyproline II helixtrans-69.5167.517930.5-36000111.9C87 V88C87-P100 CarbonylContact C-O 3.51Å; C87-P100 WeakPolarHBondContact CA-O 3.47Å; C87-P100 VanDerWaalsContact CB-O 3.25Å; C87-P100 WeakPolarHBondContact CB-O 3.39Å; V88-P100 PolarHBondContact N-O 3.49Å
101C91.8Very high90.6Very high19 Ų1974.5 Ų74.513%0.12842%0.42CS..BIsolated β-bridgetrans-64.2146.9166.8-59.70000110.1V88 D103 A106 C119V88-C101 CarbonylContact O-C 3.45Å; V88-C101 WeakPolarHBondContact O-CA 3.02Å; C101-D103 PolarHBondContact O-N 2.81Å; C101-A106 HydrophobicContact CB-CB 3.94Å; C101-A106 WeakPolarHBondContact CB-O 3.42Å; C101-C119 VanDerWaalsContact CA-SG 3.58Å; C101-C119 HydrophobicContact CB-CB 3.86Å; C101-C119 WeakPolarHBondContact CB-SG 3.36Å; C101-C119 WeakPolarHBondContact SG-CB 3.5Å; C101-C119 CovalentContact SG-SG 2.03Å; C101-C119 PolarHBondContact SG-SG 3.03Å
102C91.1Very high90.8Very high62 Ų6274.9 Ų74.942%0.41942%0.42SS..SBendtrans-67.1-24.4-179.3-630000113C87 V88C87-C102 HydrophobicContact CB-CB 3.8Å; C87-C102 WeakPolarHBondContact CB-SG 3.25Å; C87-C102 PolarHBondContact O-SG 2.99Å; C87-C102 WeakPolarHBondContact SG-CA 3.46Å; C87-C102 WeakPolarHBondContact SG-CB 3.46Å; C87-C102 CovalentContact SG-SG 2.04Å; C87-C102 PolarHBondContact SG-SG 2.05Å; V88-C102 PolarHBondContact O-N 3.29Å; V88-C102 PolarHBondContact O-SG 3.18Å; V88-C102 VanDerWaalsContact O-SG 3.42Å
103D88.3Confident90.8Very high40 Ų4081.7 Ų81.721%0.21445%0.449CS..SBendtrans-94.7121.3177.6-175.8-15.2000108.5C101 C105 A106 K121C101-D103 PolarHBondContact O-N 2.81Å; D103-C105 PolarHBondContact O-N 3.23Å; D103-C105 VanDerWaalsContact O-N 3.09Å; D103-C105 VanDerWaalsContact OD1-CB 3.23Å; D103-C105 WeakPolarHBondContact OD1-CB 3.4Å; D103-C105 PolarHBondContact OD1-N 3.32Å; D103-A106 HydrophobicContact CB-CB 3.85Å; D103-A106 PolarHBondContact O-N 3.23Å; D103-K121 WeakPolarHBondContact OD2-CE 3.42Å; D103-K121 IonicContact OD2-NZ 2.6Å
104P85.5Confident90.6Very high128 Ų12884 Ų8483%0.83146%0.456SS*.THydrogen-bonded Turntrans-61.3-18.7178.627.7-36.5000112.9
105C87.9Confident90.5Very high22 Ų2286.2 Ų86.215%0.14948%0.475CS..THydrogen-bonded Turntrans-91.3-1.3177.5-65.40000113.6D103 K121 L122 C129D103-C105 PolarHBondContact O-N 3.23Å; D103-C105 VanDerWaalsContact O-N 3.09Å; D103-C105 VanDerWaalsContact OD1-CB 3.23Å; D103-C105 WeakPolarHBondContact OD1-CB 3.4Å; D103-C105 PolarHBondContact OD1-N 3.32Å; C105-K121 WeakPolarHBondContact O-CA 3.07Å; C105-L122 PolarHBondContact O-N 3.44Å; C105-C129 HydrophobicContact CB-CB 3.34Å; C105-C129 WeakPolarHBondContact CB-SG 3.35Å; C105-C129 WeakPolarHBondContact SG-CA 3.29Å; C105-C129 WeakPolarHBondContact SG-CB 3.43Å; C105-C129 CovalentContact SG-SG 2.02Å; C105-C129 PolarHBondContact SG-SG 3.47Å
106A91.2Very high90.6Very high9 Ų987.7 Ų87.77%0.07448%0.477CS..EExtended strand (participates in β ladder)trans-108.2140.8179.600000111.6L90 C101 D103 R120L90-A106 HydrophobicContact CD1-CB 3.68Å; C101-A106 HydrophobicContact CB-CB 3.94Å; C101-A106 WeakPolarHBondContact CB-O 3.42Å; D103-A106 HydrophobicContact CB-CB 3.85Å; D103-A106 PolarHBondContact O-N 3.23Å; A106-R120 VanDerWaalsContact CA-O 3.25Å; A106-R120 WeakPolarHBondContact CA-O 3.21Å
107T91.6Very high91Very high76 Ų7684.7 Ų84.747%0.46645%0.445SS..EExtended strand (participates in β ladder)trans-124.6150.9174.6-66.20000109.5Y109 R120 L122T107-Y109 PolarHBondContact O-N 3.01Å; T107-Y109 VanDerWaalsContact O-N 3.14Å; T107-R120 PolarHBondContact N-O 3.25Å; T107-R120 PolarHBondContact O-N 3.31Å; T107-L122 WeakPolarHBondContact OG1-CD1 3.17Å
108C93.8Very high91.4Very high57 Ų5782.7 Ų82.739%0.38543%0.433SS..EExtended strand (participates in β ladder)trans-62.9112.4171.9-176.20000109.2C94C94-C108 HydrophobicContact CB-CB 3.8Å; C94-C108 WeakPolarHBondContact CB-SG 3.25Å; C94-C108 VanDerWaalsContact SG-CA 3.54Å; C94-C108 WeakPolarHBondContact SG-CB 3.07Å; C94-C108 CovalentContact SG-SG 2.03Å; C94-C108 PolarHBondContact SG-SG 3.28Å
109Y92.9Very high91.8Very high90 Ų9073 Ų7335%0.35339%0.388SS..EExtended strand (participates in β ladder)trans-112.2132.1179.1168.6-106.2000109.4T107 R111 C117 Y118T107-Y109 PolarHBondContact O-N 3.01Å; T107-Y109 VanDerWaalsContact O-N 3.14Å; Y109-R111 HydrophobicContact CD1-CG 4.14Å; Y109-R111 HydrophobicContact CE1-CG 3.27Å; Y109-R111 WeakPolarHBondContact OH-CG 3.05Å; Y109-R111 PolarHBondContact OH-NE 2.82Å; Y109-C117 WeakPolarHBondContact O-CA 3.25Å; Y109-Y118 HydrophobicContact CD1-CE1 4.13Å; Y109-Y118 HydrophobicContact CD1-CE2 4.19Å; Y109-Y118 AromaticContact CD1-CZ 3.71Å; Y109-Y118 PolarHBondContact N-O 3.24Å; Y109-Y118 PolarHBondContact O-N 3.32Å
110C94.9Very high92Very high38 Ų3877.4 Ų77.426%0.25740%0.4SS..EExtended strand (participates in β ladder)trans-113.2137.6-174.1-68.70000111.4N114 F116 C117C110-N114 HydrophobicContact CB-CB 4.22Å; C110-N114 WeakPolarHBondContact CB-OD1 3.29Å; C110-F116 CarbonylContact C-O 3.53Å; C110-F116 WeakPolarHBondContact CA-O 3.09Å; C110-C117 HydrophobicContact CB-CB 4.19Å; C110-C117 WeakPolarHBondContact CB-SG 3.07Å; C110-C117 WeakPolarHBondContact SG-CB 3.2Å; C110-C117 CovalentContact SG-SG 2.05Å; C110-C117 PolarHBondContact SG-SG 3.37Å
111R93.3Very high92Very high129 Ų12976.4 Ų76.449%0.48739%0.386SS..EExtended strand (participates in β ladder)trans-119.9165.2175.1-68.8-169.7139.6-170.5-5.7110.9Y109 N114 A115 F116 Y118Y109-R111 HydrophobicContact CD1-CG 4.14Å; Y109-R111 HydrophobicContact CE1-CG 3.27Å; Y109-R111 WeakPolarHBondContact OH-CG 3.05Å; Y109-R111 PolarHBondContact OH-NE 2.82Å; R111-N114 PolarHBondContact O-N 3.14Å; R111-A115 PolarHBondContact O-N 3.35Å; R111-F116 PolarHBondContact N-O 3.47Å; R111-F116 PolarHBondContact O-N 2.9Å; R111-Y118 HydrophobicContact CG-CE1 4.38Å
112F94.6Very high91.6Very high147 Ų14780.4 Ų80.465%0.64541%0.406SS*.THydrogen-bonded Turntrans52.258.6176.6-56.6-79.5000112.2N114 A115 F116F112-N114 VanDerWaalsContact C-N 3.32Å; F112-N114 PolarHBondContact O-N 2.75Å; F112-A115 HydrophobicContact CB-CB 4.33Å; F112-A115 WeakPolarHBondContact O-CB 3.12Å; F112-A115 PolarHBondContact O-N 3.13Å; F112-A115 VanDerWaalsContact O-N 3.14Å; F112-F116 HydrophobicContact CB-CD2 4.13Å; F112-F116 AromaticContact CD2-CD2 3.67Å; F112-F116 HydrophobicContact CD2-CD2 3.67Å; F112-F116 HydrophobicContact CD2-CE2 4.27Å; F112-F116 HydrophobicContact CD2-CG 4.5Å; F112-F116 HydrophobicContact CE2-CD2 4.5Å; F112-F116 HydrophobicContact CG-CD2 4.24Å
113F93.6Very high90.6Very high211 Ų21180.4 Ų80.493%0.92542%0.416SS*.THydrogen-bonded Turntrans58.939.1179.4-52.5-88.3000114.1A115F113-A115 VanDerWaalsContact C-N 3.26Å; F113-A115 PolarHBondContact O-N 3.41Å
114N88.1Confident89.3Confident112 Ų11281.8 Ų81.860%0.59943%0.426SS*.THydrogen-bonded Turntrans6817.2-177.1-47-51.8000115.9C110 R111 F112C110-N114 HydrophobicContact CB-CB 4.22Å; C110-N114 WeakPolarHBondContact CB-OD1 3.29Å; R111-N114 PolarHBondContact O-N 3.14Å; F112-N114 VanDerWaalsContact C-N 3.32Å; F112-N114 PolarHBondContact O-N 2.75Å
115A92.3Very high88.1Confident57 Ų5780.9 Ų80.947%0.47143%0.429SS..THydrogen-bonded Turntrans-72.7-35.5173.800000112.8R111 F112 F113R111-A115 PolarHBondContact O-N 3.35Å; F112-A115 HydrophobicContact CB-CB 4.33Å; F112-A115 WeakPolarHBondContact O-CB 3.12Å; F112-A115 PolarHBondContact O-N 3.13Å; F112-A115 VanDerWaalsContact O-N 3.14Å; F113-A115 VanDerWaalsContact C-N 3.26Å; F113-A115 PolarHBondContact O-N 3.41Å
116F94Very high86.8Confident134 Ų13488.6 Ų88.659%0.58847%0.465SS*.EExtended strand (participates in β ladder)trans-122.7107.7-178.6-63.4-85.7000110.3C110 R111 F112C110-F116 CarbonylContact C-O 3.53Å; C110-F116 WeakPolarHBondContact CA-O 3.09Å; R111-F116 PolarHBondContact N-O 3.47Å; R111-F116 PolarHBondContact O-N 2.9Å; F112-F116 HydrophobicContact CB-CD2 4.13Å; F112-F116 AromaticContact CD2-CD2 3.67Å; F112-F116 HydrophobicContact CD2-CD2 3.67Å; F112-F116 HydrophobicContact CD2-CE2 4.27Å; F112-F116 HydrophobicContact CD2-CG 4.5Å; F112-F116 HydrophobicContact CE2-CD2 4.5Å; F112-F116 HydrophobicContact CG-CD2 4.24Å
117C95.3Very high85.3Confident11 Ų1192.3 Ų92.37%0.07448%0.484CS..EExtended strand (participates in β ladder)trans-117.9126.4-177.5-62.30000110.8S93 C94 Y109 C110S93-C117 VanDerWaalsContact CA-O 3.29Å; S93-C117 WeakPolarHBondContact CA-O 3.33Å; S93-C117 PolarHBondContact OG-O 3.46Å; C94-C117 PolarHBondContact N-O 3.17Å; C94-C117 VanDerWaalsContact N-O 3.1Å; Y109-C117 WeakPolarHBondContact O-CA 3.25Å; C110-C117 HydrophobicContact CB-CB 4.19Å; C110-C117 WeakPolarHBondContact CB-SG 3.07Å; C110-C117 WeakPolarHBondContact SG-CB 3.2Å; C110-C117 CovalentContact SG-SG 2.05Å; C110-C117 PolarHBondContact SG-SG 3.37Å
118Y94.4Very high84Confident56 Ų5694.1 Ų94.122%0.2250%0.497CS..EExtended strand (participates in β ladder)trans-144.2154.3-178.957.3-86.4000112E92 C94 Y109 R111 R120E92-Y118 VanDerWaalsContact O-CA 3.25Å; E92-Y118 WeakPolarHBondContact O-CA 3.23Å; E92-Y118 WeakPolarHBondContact O-CB 3.06Å; C94-Y118 VanDerWaalsContact SG-C 3.59Å; C94-Y118 VanDerWaalsContact SG-CA 3.58Å; C94-Y118 PolarHBondContact SG-N 3.18Å; C94-Y118 VanDerWaalsContact SG-N 3.36Å; Y109-Y118 HydrophobicContact CD1-CE1 4.13Å; Y109-Y118 HydrophobicContact CD1-CE2 4.19Å; Y109-Y118 AromaticContact CD1-CZ 3.71Å; Y109-Y118 PolarHBondContact N-O 3.24Å; Y109-Y118 PolarHBondContact O-N 3.32Å; R111-Y118 HydrophobicContact CG-CE1 4.38Å; Y118-R120 HydrophobicContact CD2-CB 4.3Å; Y118-R120 HydrophobicContact CE2-CB 4.09Å; Y118-R120 HydrophobicContact CE2-CG 4.46Å; Y118-R120 PolarHBondContact O-N 3.47Å
119C94.5Very high82.7Confident0 Ų093.1 Ų93.10%049%0.49CS..EExtended strand (participates in β ladder)trans-69.8124175.5-75.80000111.2R89 H91 E92 C101R89-C119 WeakPolarHBondContact O-CB 3.36Å; H91-C119 PolarHBondContact N-O 3.14Å; E92-C119 PolarHBondContact O-N 3.14Å; C101-C119 VanDerWaalsContact CA-SG 3.58Å; C101-C119 HydrophobicContact CB-CB 3.86Å; C101-C119 WeakPolarHBondContact CB-SG 3.36Å; C101-C119 WeakPolarHBondContact SG-CB 3.5Å; C101-C119 CovalentContact SG-SG 2.03Å; C101-C119 PolarHBondContact SG-SG 3.03Å
120R92.7Very high81Confident135 Ų13592.1 Ų92.151%0.50950%0.497SS..EExtended strand (participates in β ladder)trans-131.7135.9179-173.4-179.7-178.3-119.6-1.6110.7A106 T107 Y118 L122A106-R120 VanDerWaalsContact CA-O 3.25Å; A106-R120 WeakPolarHBondContact CA-O 3.21Å; T107-R120 PolarHBondContact N-O 3.25Å; T107-R120 PolarHBondContact O-N 3.31Å; Y118-R120 HydrophobicContact CD2-CB 4.3Å; Y118-R120 HydrophobicContact CE2-CB 4.09Å; Y118-R120 HydrophobicContact CE2-CG 4.46Å; Y118-R120 PolarHBondContact O-N 3.47Å; R120-L122 PolarHBondContact O-N 3.04Å
121K90.8Very high79.2Confident71 Ų71101 Ų10131%0.30953%0.525SS..EExtended strand (participates in β ladder)trans-61.6129.4172.4-78.2-179.6174.6-176.10110.2L90 D103 C105 G123 T132L90-K121 HydrophobicContact CD1-CG 3.87Å; L90-K121 HydrophobicContact CD2-CD 4.3Å; L90-K121 HydrophobicContact CD2-CG 4.22Å; D103-K121 WeakPolarHBondContact OD2-CE 3.42Å; D103-K121 IonicContact OD2-NZ 2.6Å; C105-K121 WeakPolarHBondContact O-CA 3.07Å; K121-G123 VanDerWaalsContact C-N 3.27Å; K121-G123 PolarHBondContact O-N 3.38Å; K121-T132 PolarHBondContact NZ-OXT 3.47Å
122L81.8Confident77.3Confident104 Ų104103.2 Ų103.255%0.54555%0.553SS.*  trans-78.878.6172.6-75.4153000109.1C105 T107 R120 T124C105-L122 PolarHBondContact O-N 3.44Å; T107-L122 WeakPolarHBondContact OG1-CD1 3.17Å; R120-L122 PolarHBondContact O-N 3.04Å; L122-T124 PolarHBondContact O-N 3.16Å; L122-T124 VanDerWaalsContact O-N 3.1Å
123G70.5Confident76.5Confident62 Ų62101.1 Ų101.164%0.63955%0.548SS*.  trans-71.2101.5174.700000110.6K121K121-G123 VanDerWaalsContact C-N 3.27Å; K121-G123 PolarHBondContact O-N 3.38Å
124T62.3Low75.6Confident69 Ų6995.3 Ų95.342%0.42353%0.528SS..  trans-117.7133.4161.143.10000106.8L122 M126 N127L122-T124 PolarHBondContact O-N 3.16Å; L122-T124 VanDerWaalsContact O-N 3.1Å; T124-M126 PolarHBondContact O-N 2.99Å; T124-N127 PolarHBondContact O-N 3.46Å; T124-N127 WeakPolarHBondContact OG1-CB 3.41Å; T124-N127 PolarHBondContact OG1-ND2 3.13Å
125A59.7Low74.9Confident108 Ų10894.3 Ų94.389%0.89352%0.524SS*.THydrogen-bonded Turntrans-58.4-15.5-173.600000113.9
126M61.5Low73.8Confident184 Ų18496.5 Ų96.591%0.90653%0.527SS*.THydrogen-bonded Turntrans-100.4-0.7179.1-75.5164.759.200114.6T124T124-M126 PolarHBondContact O-N 2.99Å
127N58.4Low72.6Confident88 Ų8894.2 Ų94.247%0.47152%0.524SS..SBendtrans-106.1140.1179.5-81.9-62.8000112.5T124 C129 S130T124-N127 PolarHBondContact O-N 3.46Å; T124-N127 WeakPolarHBondContact OG1-CB 3.41Å; T124-N127 PolarHBondContact OG1-ND2 3.13Å; N127-C129 PolarHBondContact O-N 3.38Å; N127-S130 PolarHBondContact O-N 3.09Å; N127-S130 PolarHBondContact O-OG 3.44Å
128P64.7Low71.1Confident113 Ų11399.7 Ų99.773%0.73455%0.554SS**G310 helixtrans-61.4-17.1-176.825-34.3000113.5S130 R131P128-S130 PolarHBondContact O-N 3.35Å; P128-S130 VanDerWaalsContact O-N 3.16Å; P128-R131 PolarHBondContact O-N 3.4Å
129C65.5Low69.4Low36 Ų36102.9 Ų102.924%0.24358%0.577CS.*G310 helixtrans-64.5-8.1177.8-79.10000117C105 N127C105-C129 HydrophobicContact CB-CB 3.34Å; C105-C129 WeakPolarHBondContact CB-SG 3.35Å; C105-C129 WeakPolarHBondContact SG-CA 3.29Å; C105-C129 WeakPolarHBondContact SG-CB 3.43Å; C105-C129 CovalentContact SG-SG 2.02Å; C105-C129 PolarHBondContact SG-SG 3.47Å; N127-C129 PolarHBondContact O-N 3.38Å
130S57.8Low67.5Low70 Ų70110.8 Ų110.849%0.4962%0.622SS.*G310 helixtrans-93-5.9-177.854.70000113.9N127 P128N127-S130 PolarHBondContact O-N 3.09Å; N127-S130 PolarHBondContact O-OG 3.44Å; P128-S130 PolarHBondContact O-N 3.35Å; P128-S130 VanDerWaalsContact O-N 3.16Å
131R57.9Low65.4Low225 Ų225108.8 Ų108.885%0.84963%0.631SS**  trans-128.260.6-161.4-143.1-176.6-157.4177.75.8113.6P128P128-R131 PolarHBondContact O-N 3.4Å
132T53.6Low63.1Low175 Ų175112.2 Ų112.2100%1.07466%0.661SS**  trans-162.20162.344.70000108.4K121K121-T132 PolarHBondContact NZ-OXT 3.47Å

Retrieved 132 of 132 residues in 85.7 ms (Link to these results)