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Oxytocin-neurophysin 1 proprotein

Precursor of oxytocin, a neurohypophyseal hormone that plays a key role in social interactions and neurophysin 1, its carrier protein. Neuropeptide hormone released by the posterior pituitary gland that plays a key role in social behavior and other biological processes, such as milk ejection1,2,3,4. Released in response to a variety of social cues and acts by binding to oxytocin receptor (OXTR), triggering signaling that modulates neural circuits by altering ion channel activity, changing intrinsic neuronal properties and modifying synaptic transmission (both excitatory and inhibitory)5,6,7. Central release (direct secretion in the brain) plays essential roles in social behavior, such as maternal care, social cognition and affiliative behaviors8,9,10. Stressful and anxiogenic stimuli promote release of oxytocin, which acts as a powerful modulator of anxiety- and stress-related behaviors11,12,13. Oxytocin promotes altruism by enhancing empathy, trust and social bonding, making people more generous14,15,16. Can also favor parochial altruism, a social behavior involving costly helping of one's own group (in-group) that often comes with hostility or discrimination towards other groups (out-groups)17,18. Modulates neural circuits related to reward, fear and social approach, encouraging care and cooperation, but can also increase guilt or aggression towards out-groups19,20. Beyond its role in social behavior, plays a role in other processes, such as parturition, lactation or osteoblast differentiation, when released peripherally (secreted from the posterior pituitary gland into the bloodstream)21. Required for parturition and milk ejection by triggering and strengthening contraction of the smooth muscle of the uterus and mammary gland, respectively22. Promotes bone mass by stimulating bone formation by osteoblasts (By similarity). Carrier protein that binds to and transports oxytocin from the hypothalamus to the posterior pituitary gland, protecting it from degradation and facilitating its release.

AlphaFold DB , UniProt , Accession P01178, Species HUMAN (Homo sapiens, Human), Gene OXT, Length 125 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
1M53.8Low77.3Confident232 Ų23297.6 Ų97.6100%1.14361%0.608SS**  0580-64.6145.178.400110.4
2A64.2Low77.8Confident68 Ų6891.9 Ų91.956%0.56258%0.582SS**  trans-102.2-4.1-174.900000114.3L6A2-L6 PolarHBondContact O-N 3.13Å
3G73.1Confident78.1Confident53 Ų5393.2 Ų93.255%0.54658%0.581SS.*Hα-helixtrans-59.7-49.6-177.400000115.6S5 L6 A7G3-S5 PolarHBondContact O-N 3.11Å; G3-L6 PolarHBondContact O-N 2.72Å; G3-A7 PolarHBondContact O-N 3.46Å
4P76.3Confident78.4Confident90 Ų9094.5 Ų94.558%0.58458%0.581SS**Hα-helixtrans-69.7-34.1-174.924.5-31.2000112.6A7 C8P4-A7 PolarHBondContact O-N 3.39Å; P4-C8 PolarHBondContact O-N 3.13Å; P4-C8 PolarHBondContact O-SG 2.85Å
5S77.7Confident78.5Confident78 Ų7892.1 Ų92.155%0.54558%0.575SS.*Hα-helixtrans-65-42.6178.5-50.70000112.2G3 C8 C9G3-S5 PolarHBondContact O-N 3.11Å; S5-C8 PolarHBondContact O-N 3.01Å; S5-C9 PolarHBondContact O-N 3.46Å; S5-C9 PolarHBondContact O-SG 3.43Å; S5-C9 VanDerWaalsContact O-SG 3.33Å
6L82.3Confident78.3Confident111 Ų11194.1 Ų94.158%0.58158%0.579SS**Hα-helixtrans-64.1-42.2176.7-108.3154000112.1A2 G3 C9 L10A2-L6 PolarHBondContact O-N 3.13Å; G3-L6 PolarHBondContact O-N 2.72Å; L6-C9 PolarHBondContact O-N 3.15Å; L6-L10 WeakPolarHBondContact O-CG 3.34Å; L6-L10 PolarHBondContact O-N 2.89Å
7A82.7Confident77.9Confident50 Ų5094.1 Ų94.141%0.41358%0.579SS.*Hα-helixtrans-63.1-43.4176.700000111.9G3 P4 C9 L10 L11G3-A7 PolarHBondContact O-N 3.46Å; P4-A7 PolarHBondContact O-N 3.39Å; A7-C9 PolarHBondContact O-N 3.11Å; A7-L10 PolarHBondContact O-N 3.15Å; A7-L11 WeakPolarHBondContact O-CG 3.21Å; A7-L11 PolarHBondContact O-N 3.14Å
8C83.9Confident77.2Confident89 Ų8993.5 Ų93.560%0.60158%0.58SS**Hα-helixtrans-61.9-41.5174.8-75.10000112.4P4 S5 L11 G12P4-C8 PolarHBondContact O-N 3.13Å; P4-C8 PolarHBondContact O-SG 2.85Å; S5-C8 PolarHBondContact O-N 3.01Å; C8-L11 PolarHBondContact O-N 3Å; C8-G12 PolarHBondContact O-N 3.27Å
9C85.5Confident76.5Confident82 Ų8292.5 Ų92.555%0.55458%0.582SS**Hα-helixtrans-63.3-43.7176.9-71.60000112.4S5 L6 A7 G12 L13S5-C9 PolarHBondContact O-N 3.46Å; S5-C9 PolarHBondContact O-SG 3.43Å; S5-C9 VanDerWaalsContact O-SG 3.33Å; L6-C9 PolarHBondContact O-N 3.15Å; A7-C9 PolarHBondContact O-N 3.11Å; C9-G12 PolarHBondContact O-N 3.09Å; C9-L13 WeakPolarHBondContact O-CG 3.03Å; C9-L13 PolarHBondContact O-N 2.04Å
10L85.4Confident76.1Confident101 Ų10193.4 Ų93.453%0.52959%0.59SS.*Hα-helixtrans-63.7-43.4177.8-71.1170.3000111.8L6 A7 G12 L13 L14L6-L10 WeakPolarHBondContact O-CG 3.34Å; L6-L10 PolarHBondContact O-N 2.89Å; A7-L10 PolarHBondContact O-N 3.15Å; L10-G12 VanDerWaalsContact C-N 3.34Å; L10-G12 PolarHBondContact O-N 3.26Å; L10-L13 PolarHBondContact O-N 3.46Å; L10-L14 WeakPolarHBondContact O-CB 3.45Å; L10-L14 WeakPolarHBondContact O-CD1 3.16Å; L10-L14 PolarHBondContact O-N 2.02Å
11L85.4Confident75.6Confident120 Ų12096.8 Ų96.863%0.62859%0.592SS**Hα-helixtrans-62.3-40175.7-75.9163.7000112.2A7 C8 L14 A15A7-L11 WeakPolarHBondContact O-CG 3.21Å; A7-L11 PolarHBondContact O-N 3.14Å; C8-L11 PolarHBondContact O-N 3Å; L11-L14 PolarHBondContact O-N 2.85Å; L11-A15 PolarHBondContact O-N 3.05Å
12G82.9Confident76.1Confident29 Ų2991.5 Ų91.530%0.29957%0.567SS.*Hα-helixtrans-61-49.9174.200000112C8 C9 L10 L14 A15 L16C8-G12 PolarHBondContact O-N 3.27Å; C9-G12 PolarHBondContact O-N 3.09Å; L10-G12 VanDerWaalsContact C-N 3.34Å; L10-G12 PolarHBondContact O-N 3.26Å; G12-L14 VanDerWaalsContact C-N 3.34Å; G12-L14 PolarHBondContact O-N 3.38Å; G12-A15 PolarHBondContact O-N 3Å; G12-L16 VanDerWaalsContact O-CD1 3.29Å; G12-L16 WeakPolarHBondContact O-CD1 3.45Å; G12-L16 PolarHBondContact O-N 2.88Å
13L82.5Confident76.1Confident109 Ų10994.9 Ų94.957%0.57157%0.572SS**Hα-helixtrans-60.1-42.6177.9-71.2167.1000112C9 L10 A15 L16 T17C9-L13 WeakPolarHBondContact O-CG 3.03Å; C9-L13 PolarHBondContact O-N 2.04Å; L10-L13 PolarHBondContact O-N 3.46Å; L13-A15 PolarHBondContact O-N 3.03Å; L13-L16 PolarHBondContact O-N 2.96Å; L13-T17 VanDerWaalsContact O-CG2 3.32Å; L13-T17 WeakPolarHBondContact O-CG2 3.33Å; L13-T17 PolarHBondContact O-N 3.43Å; L13-T17 PolarHBondContact O-OG1 2.9Å
14L82.4Confident75.6Confident111 Ų11199.4 Ų99.458%0.58158%0.583SS**Hα-helixtrans-59.4-45.9175.3-89.2149000112.1L10 L11 G12 T17 S18L10-L14 WeakPolarHBondContact O-CB 3.45Å; L10-L14 WeakPolarHBondContact O-CD1 3.16Å; L10-L14 PolarHBondContact O-N 2.02Å; L11-L14 PolarHBondContact O-N 2.85Å; G12-L14 VanDerWaalsContact C-N 3.34Å; G12-L14 PolarHBondContact O-N 3.38Å; L14-T17 WeakPolarHBondContact CA-OG1 3.5Å; L14-T17 PolarHBondContact O-N 3.12Å; L14-T17 PolarHBondContact O-OG1 3.36Å; L14-S18 PolarHBondContact O-N 2.87Å; L14-S18 PolarHBondContact O-OG 3.36Å
15A79.4Confident75.1Confident58 Ų5899.5 Ų99.548%0.47959%0.585SS.*Hα-helixtrans-65.1-37.7177.200000112.8L11 G12 L13 S18 A19L11-A15 PolarHBondContact O-N 3.05Å; G12-A15 PolarHBondContact O-N 3Å; L13-A15 PolarHBondContact O-N 3.03Å; A15-S18 PolarHBondContact O-OG 3.13Å; A15-S18 VanDerWaalsContact O-OG 3.08Å; A15-A19 WeakPolarHBondContact O-CB 3.3Å; A15-A19 PolarHBondContact O-N 2.03Å; A15-A19 VanDerWaalsContact O-N 3.15Å
16L74.9Confident74.4Confident124 Ų124101.3 Ų101.365%0.64960%0.595SS**Hα-helixtrans-67.1-38.2174.4-85.9136.9000111.8G12 L13G12-L16 VanDerWaalsContact O-CD1 3.29Å; G12-L16 WeakPolarHBondContact O-CD1 3.45Å; G12-L16 PolarHBondContact O-N 2.88Å; L13-L16 PolarHBondContact O-N 2.96Å
17T72.3Confident73.5Confident94 Ų94103.5 Ų103.558%0.57761%0.607SS**Hα-helixtrans-72.4-33.3176.857.90000113.2L13 L14L13-T17 VanDerWaalsContact O-CG2 3.32Å; L13-T17 WeakPolarHBondContact O-CG2 3.33Å; L13-T17 PolarHBondContact O-N 3.43Å; L13-T17 PolarHBondContact O-OG1 2.9Å; L14-T17 WeakPolarHBondContact CA-OG1 3.5Å; L14-T17 PolarHBondContact O-N 3.12Å; L14-T17 PolarHBondContact O-OG1 3.36Å
18S65.3Low72.2Confident84 Ų84104.1 Ų104.159%0.58762%0.618SS**Hα-helixtrans-74.7-31.4177.865.30000112.7L14 A15 C20 Y21L14-S18 PolarHBondContact O-N 2.87Å; L14-S18 PolarHBondContact O-OG 3.36Å; A15-S18 PolarHBondContact O-OG 3.13Å; A15-S18 VanDerWaalsContact O-OG 3.08Å; S18-C20 PolarHBondContact O-N 2.99Å; S18-Y21 PolarHBondContact O-N 2.81Å
19A64.2Low71.1Confident75 Ų75102.4 Ų102.462%0.6262%0.615SS**Hα-helixtrans-67.9-17.817600000113.8A15A15-A19 WeakPolarHBondContact O-CB 3.3Å; A15-A19 PolarHBondContact O-N 2.03Å; A15-A19 VanDerWaalsContact O-N 3.15Å
20C67.4Low69.8Low110 Ų110109.2 Ų109.274%0.74364%0.635SS**THydrogen-bonded Turntrans-101.1-1.1179.6-64.90000114.2S18 I22S18-C20 PolarHBondContact O-N 2.99Å; C20-I22 PolarHBondContact O-N 2.82Å
21Y65.2Low68.6Low164 Ų164116 Ų11664%0.64365%0.654SS**  trans-102.465.7-176.2-158.6-113.2000112.1S18 Q23S18-Y21 PolarHBondContact O-N 2.81Å; Y21-Q23 HydrophobicContact CD1-CG 3.7Å; Y21-Q23 HydrophobicContact CE1-CG 3.3Å; Y21-Q23 HydrophobicContact CG-CG 4.49Å; Y21-Q23 VanDerWaalsContact CZ-NE2 3.26Å; Y21-Q23 PolarHBondContact O-N 2.88Å; Y21-Q23 PolarHBondContact OH-NE2 3.01Å
22I64.4Low67.1Low121 Ų121113 Ų11362%0.62165%0.646SS**  trans-79.1101.1170.9-58.1174.2000108C20 N24C20-I22 PolarHBondContact O-N 2.82Å; I22-N24 VanDerWaalsContact C-N 3.33Å
23Q64.2Low65.9Low140 Ų140115 Ų11565%0.65466%0.659SS**  trans-81.8-11.5173.1-68.6-170.1-40.200113.6Y21Y21-Q23 HydrophobicContact CD1-CG 3.7Å; Y21-Q23 HydrophobicContact CE1-CG 3.3Å; Y21-Q23 HydrophobicContact CG-CG 4.49Å; Y21-Q23 VanDerWaalsContact CZ-NE2 3.26Å; Y21-Q23 PolarHBondContact O-N 2.88Å; Y21-Q23 PolarHBondContact OH-NE2 3.01Å
24N64Low64.6Low148 Ų148114.8 Ų114.879%0.79167%0.665SS**  trans-107.948.7-178.4-71.2-59.8000111.9I22 P26I22-N24 VanDerWaalsContact C-N 3.33Å; N24-P26 WeakPolarHBondContact O-CD 3.37Å
25C65Low63.4Low92 Ų92117.2 Ų117.262%0.62268%0.678SS**  trans-72.3122.9169.6-770000108.8
26P62.7Low62.4Low116 Ų116120.3 Ų120.375%0.75369%0.686SS**  trans-58.3144.517125.8-33000109.3N24 G28N24-P26 WeakPolarHBondContact O-CD 3.37Å; P26-G28 PolarHBondContact O-N 2.88Å
27L65Low62.1Low157 Ų157122.2 Ų122.282%0.82270%0.697SS**SBendtrans-62.598.5176.9-158.375.6000108.5
28G54.5Low62.7Low63 Ų63120.3 Ų120.365%0.64969%0.685SS**  trans16638.3-17400000118.8P26P26-G28 PolarHBondContact O-N 2.88Å
29G61.5Low64Low52 Ų52119.3 Ų119.354%0.53667%0.668SS.*  trans-83.5163.7169.800000112.9R31 A32G29-R31 PolarHBondContact O-N 2.8Å; G29-A32 WeakPolarHBondContact O-CB 3.07Å; G29-A32 PolarHBondContact O-N 2.83Å
30K57.7Low65.3Low226 Ų226123.2 Ų123.298%0.98367%0.671SS**THydrogen-bonded Turntrans-570.4175.8-58.8-175.8-173.1-174.50115.6
31R59.2Low66.7Low244 Ų244118.4 Ų118.492%0.92164%0.639SS**THydrogen-bonded Turntrans-129.88-178.4-59.9178.4179.5-113.81112.1G29 A33G29-R31 PolarHBondContact O-N 2.8Å; R31-A33 PolarHBondContact O-N 3.09Å
32A54.7Low68.2Low56 Ų56112.1 Ų112.146%0.46362%0.616SS.*SBendtrans-79110.9-179.600000109.3G29G29-A32 WeakPolarHBondContact O-CB 3.07Å; G29-A32 PolarHBondContact O-N 2.83Å
33A58.2Low69.8Low70 Ų70108 Ų10858%0.57960%0.598SS**  trans74.1109.9178.300000115.7R31 L36R31-A33 PolarHBondContact O-N 3.09Å; A33-L36 HydrophobicContact CB-CD1 4.29Å
34P55.1Low71.4Confident105 Ų105101.5 Ų101.568%0.68257%0.567SS**SBendtrans-58.2155.4147.830.8-31.7000107.5L36P34-L36 WeakPolarHBondContact O-CG 3.36Å; P34-L36 PolarHBondContact O-N 3.05Å
35D56.1Low72.9Confident163 Ų16395.5 Ų95.587%0.87254%0.54SS*.SBendtrans-48.171.1-179.5-153.85.7000112.9D37D35-D37 PolarHBondContact O-N 3.49Å
36L59.1Low74.2Confident122 Ų12294.3 Ų94.364%0.63953%0.531SS*.  trans-79.1117.3176.1-84.4159.5000104.1A33 P34 V38A33-L36 HydrophobicContact CB-CD1 4.29Å; P34-L36 WeakPolarHBondContact O-CG 3.36Å; P34-L36 PolarHBondContact O-N 3.05Å; L36-V38 WeakPolarHBondContact O-CA 3Å; L36-V38 WeakPolarHBondContact O-CG2 3.26Å; L36-V38 PolarHBondContact O-N 3.11Å
37D69.4Low75.7Confident164 Ų16492.8 Ų92.888%0.87754%0.537SS*.  trans-24.692.7175-166.913000111.7D35 R39D35-D37 PolarHBondContact O-N 3.49Å; D37-R39 PolarHBondContact O-N 3.45Å; D37-R39 VanDerWaalsContact O-N 3.11Å
38V83.4Confident77.1Confident54 Ų5486.6 Ų86.633%0.32751%0.511SS..  trans-70115.5-170.9179.50000106.3L36 Q86L36-V38 WeakPolarHBondContact O-CA 3Å; L36-V38 WeakPolarHBondContact O-CG2 3.26Å; L36-V38 PolarHBondContact O-N 3.11Å; V38-Q86 HydrophobicContact CG1-CB 3.72Å
39R92.4Very high79Confident64 Ų6490.1 Ų90.124%0.24251%0.509CS..BIsolated β-bridgetrans-57.5148.7-176.763.9172.7178.687.24.5110.6D37 C41 E78 L81 S83 P84 C85 Q86D37-R39 PolarHBondContact O-N 3.45Å; D37-R39 VanDerWaalsContact O-N 3.11Å; R39-C41 PolarHBondContact O-N 2.04Å; R39-E78 IonicContact CZ-OE1 3.77Å; R39-E78 IonicContact CZ-OE2 3.27Å; R39-E78 VanDerWaalsContact CZ-OE2 3.27Å; R39-E78 VanDerWaalsContact NH1-CD 3.34Å; R39-E78 IonicContact NH1-OE1 2.79Å; R39-E78 PolarHBondContact NH1-OE1 3.2Å; R39-E78 IonicContact NH1-OE2 3.06Å; R39-E78 PolarHBondContact NH1-OE2 3.49Å; R39-E78 IonicContact NH2-OE1 3.87Å; R39-E78 IonicContact NH2-OE2 2.64Å; R39-E78 PolarHBondContact NH2-OE2 3.11Å; R39-L81 VanDerWaalsContact NH2-CB 3.32Å; R39-S83 PolarHBondContact NE-O 2.8Å; R39-S83 PolarHBondContact NE-OG 2.64Å; R39-S83 PolarHBondContact NH2-O 3.4Å; R39-P84 WeakPolarHBondContact CG-O 3Å; R39-C85 HydrophobicContact CG-CB 3.87Å; R39-C85 CarbonylContact O-C 3.57Å; R39-C85 WeakPolarHBondContact O-CA 3.03Å; R39-C85 WeakPolarHBondContact O-CB 2.9Å; R39-Q86 PolarHBondContact O-N 3.17Å
40K92.8Very high80.6Confident157 Ų15787.7 Ų87.768%0.68348%0.483SS*.PPolyproline II helixtrans-63.3139.2165.4-65.4-176-179.7-178.70109.1Q86K40-Q86 WeakPolarHBondContact CA-O 3.46Å
41C96.3Very high82.5Confident9 Ų981.6 Ų81.66%0.06145%0.454CS..PPolyproline II helixtrans-63.6164.6175.6-55.50000111.5R39 R51 C52 E78 C85 Q86 S87R39-C41 PolarHBondContact O-N 2.04Å; C41-R51 VanDerWaalsContact O-CD 3.28Å; C41-R51 WeakPolarHBondContact O-CD 3.06Å; C41-R51 PolarHBondContact O-NH1 3.42Å; C41-C52 HydrophobicContact CB-CB 4.04Å; C41-C52 WeakPolarHBondContact CB-O 3.03Å; C41-E78 WeakPolarHBondContact CA-OE1 3.41Å; C41-E78 VanDerWaalsContact CB-OE1 3.31Å; C41-E78 WeakPolarHBondContact CB-OE1 3.4Å; C41-C85 VanDerWaalsContact CA-SG 3.56Å; C41-C85 HydrophobicContact CB-CB 3.87Å; C41-C85 WeakPolarHBondContact CB-SG 3.45Å; C41-C85 WeakPolarHBondContact SG-CB 2.94Å; C41-C85 CovalentContact SG-SG 2.05Å; C41-C85 PolarHBondContact SG-SG 3.06Å; C41-Q86 PolarHBondContact SG-N 3.23Å; C41-S87 WeakPolarHBondContact CB-OG 3.07Å
42L96.9Very high84.4Confident32 Ų3270 Ų7017%0.16841%0.411CS..PPolyproline II helixtrans-52.8143.1-176.4-73.5174.2000111.4C52 E77 E78 L81L42-C52 PolarHBondContact O-N 3.21Å; L42-C52 PolarHBondContact O-SG 2.75Å; L42-E77 HydrophobicContact CD1-CB 3.61Å; L42-E78 HydrophobicContact CB-CG 4.39Å; L42-E78 HydrophobicContact CD1-CG 4.11Å; L42-E78 HydrophobicContact CG-CG 4.24Å; L42-E78 WeakPolarHBondContact CG-OE1 3.23Å; L42-E78 PolarHBondContact N-OE1 2.58Å; L42-L81 HydrophobicContact CD1-CD1 4Å; L42-L81 HydrophobicContact CD2-CD1 4.28Å; L42-L81 HydrophobicContact CG-CD1 4.08Å
43P97.3Very high86.4Confident35 Ų3568.6 Ų68.623%0.22739%0.394CS..EExtended strand (participates in β ladder)trans-70142.9172.329.8-32.6000110.7G48 G50 R74P43-G48 WeakPolarHBondContact CB-O 3.41Å; P43-G50 CarbonylContact C-O 3.42Å; P43-G50 VanDerWaalsContact CA-O 3.26Å; P43-G50 WeakPolarHBondContact CA-O 3.05Å; P43-R74 WeakPolarHBondContact O-CD 3.4Å; P43-R74 PolarHBondContact O-NH1 2.55Å
44C97.4Very high88.1Confident3 Ų365.9 Ų65.92%0.0237%0.373CS..EExtended strand (participates in β ladder)trans-144.6175.4-17763.90000111.8G48 G50 R51 C58C44-G48 CarbonylContact O-C 3.51Å; C44-G48 WeakPolarHBondContact O-CA 3.42Å; C44-G50 PolarHBondContact N-O 3.4Å; C44-G50 VanDerWaalsContact O-CA 3.3Å; C44-G50 WeakPolarHBondContact O-CA 3.23Å; C44-G50 PolarHBondContact O-N 2.97Å; C44-G50 VanDerWaalsContact SG-C 3.54Å; C44-R51 PolarHBondContact SG-N 2.97Å; C44-R51 VanDerWaalsContact SG-N 3.4Å; C44-R51 PolarHBondContact SG-O 2.87Å; C44-C58 HydrophobicContact CB-CB 3.81Å; C44-C58 WeakPolarHBondContact CB-SG 3Å; C44-C58 WeakPolarHBondContact SG-CA 3.36Å; C44-C58 WeakPolarHBondContact SG-CB 3.09Å; C44-C58 CovalentContact SG-SG 2.02Å; C44-C58 PolarHBondContact SG-SG 2.02Å
45G95.5Very high90.1Very high22 Ų2262.9 Ų62.923%0.22735%0.353CS..SBendtrans69.3-172.9178.400000115.4G47 G48 C58 E71G45-G47 PolarHBondContact O-N 3.36Å; G45-G48 PolarHBondContact O-N 2.88Å; G45-C58 PolarHBondContact N-SG 3.35Å; G45-E71 PolarHBondContact N-O 3.42Å
46P93.7Very high92Very high66 Ų6658.5 Ų58.543%0.42933%0.33SS..G310 helixtrans-57.1121.2-175-25.835.4000112.3G48 K49 L63P46-G48 PolarHBondContact O-N 2.71Å; P46-K49 PolarHBondContact O-N 3.22Å; P46-L63 HydrophobicContact CB-CD1 4.16Å; P46-L63 HydrophobicContact CG-CD1 3.93Å
47G93.1Very high93.9Very high84 Ų8452.9 Ų52.987%0.86630%0.301SS*.G310 helixtrans66.412.9-178.100000115G45 K49G45-G47 PolarHBondContact O-N 3.36Å; G47-K49 PolarHBondContact O-N 3.43Å
48G94.5Very high95.2Very high28 Ų2845.1 Ų45.129%0.28926%0.259SS..G310 helixtrans66.321.2-177.300000113.8P43 C44 G45 P46 G50P43-G48 WeakPolarHBondContact CB-O 3.41Å; C44-G48 CarbonylContact O-C 3.51Å; C44-G48 WeakPolarHBondContact O-CA 3.42Å; G45-G48 PolarHBondContact O-N 2.88Å; P46-G48 PolarHBondContact O-N 2.71Å; G48-G50 VanDerWaalsContact C-N 3.31Å
49K94.6Very high95.9Very high136 Ų13642.8 Ų42.859%0.59125%0.245SC*.  trans-72.7-23.2-179.2-69.5-173.6169.6-165.40113.3P46 G47 E62P46-K49 PolarHBondContact O-N 3.22Å; G47-K49 PolarHBondContact O-N 3.43Å; K49-E62 IonicContact NZ-OE2 3.01Å; K49-E62 PolarHBondContact NZ-OE2 2.99Å
50G96.1Very high96Very high1 Ų140 Ų401%0.0124%0.236CC..EExtended strand (participates in β ladder)trans-86.8173.6179.700000113.4P43 C44 G48 C59P43-G50 CarbonylContact C-O 3.42Å; P43-G50 VanDerWaalsContact CA-O 3.26Å; P43-G50 WeakPolarHBondContact CA-O 3.05Å; C44-G50 PolarHBondContact N-O 3.4Å; C44-G50 VanDerWaalsContact O-CA 3.3Å; C44-G50 WeakPolarHBondContact O-CA 3.23Å; C44-G50 PolarHBondContact O-N 2.97Å; C44-G50 VanDerWaalsContact SG-C 3.54Å; G48-G50 VanDerWaalsContact C-N 3.31Å; G50-C59 CarbonylContact C-O 3.5Å; G50-C59 WeakPolarHBondContact CA-O 3.06Å
51R97.1Very high95.8Very high98 Ų9840.5 Ų40.537%0.3724%0.24SC..EExtended strand (participates in β ladder)trans-132.7148.2173.3-64.5-68.4172173.7-3.9110.7C41 C44 F53 C59 S87C41-R51 VanDerWaalsContact O-CD 3.28Å; C41-R51 WeakPolarHBondContact O-CD 3.06Å; C41-R51 PolarHBondContact O-NH1 3.42Å; C44-R51 PolarHBondContact SG-N 2.97Å; C44-R51 VanDerWaalsContact SG-N 3.4Å; C44-R51 PolarHBondContact SG-O 2.87Å; R51-F53 HydrophobicContact CB-CE2 4.39Å; R51-F53 WeakPolarHBondContact O-CD2 3.28Å; R51-C59 PolarHBondContact N-O 2.95Å; R51-C59 PolarHBondContact O-N 3.3Å; R51-S87 WeakPolarHBondContact CB-OG 3.31Å
52C97.6Very high95.4Very high2 Ų247.3 Ų47.31%0.01427%0.271CS..EExtended strand (participates in β ladder)trans-74.2131.4177.2-61.60000111.2C41 L42 I57 C75 E78 S87C41-C52 HydrophobicContact CB-CB 4.04Å; C41-C52 WeakPolarHBondContact CB-O 3.03Å; L42-C52 PolarHBondContact O-N 3.21Å; L42-C52 PolarHBondContact O-SG 2.75Å; C52-I57 WeakPolarHBondContact CA-O 3.49Å; C52-C75 WeakPolarHBondContact CA-SG 3.39Å; C52-C75 HydrophobicContact CB-CB 3.6Å; C52-C75 WeakPolarHBondContact CB-SG 3.26Å; C52-C75 WeakPolarHBondContact SG-CA 3.47Å; C52-C75 WeakPolarHBondContact SG-CB 3.29Å; C52-C75 CovalentContact SG-SG 2.04Å; C52-C75 PolarHBondContact SG-SG 2.91Å; C52-E78 HydrophobicContact CB-CG 4.35Å; C52-S87 VanDerWaalsContact O-CB 3.29Å; C52-S87 WeakPolarHBondContact O-CB 3.41Å; C52-S87 PolarHBondContact O-OG 3.09Å
53F96.9Very high95.1Very high26 Ų2649.5 Ų49.511%0.11428%0.283CS..EExtended strand (participates in β ladder)trans-110.9-13.1172.9-79.3-101.7000112.5R51 I57 C59 S87 R97 A99 C105 P107R51-F53 HydrophobicContact CB-CE2 4.39Å; R51-F53 WeakPolarHBondContact O-CD2 3.28Å; F53-I57 HydrophobicContact CB-CB 4.36Å; F53-I57 HydrophobicContact CB-CG2 3.9Å; F53-I57 PolarHBondContact N-O 3.09Å; F53-C59 HydrophobicContact CD2-CB 3.76Å; F53-C59 HydrophobicContact CE2-CB 3.75Å; F53-S87 VanDerWaalsContact CE1-O 3.31Å; F53-S87 WeakPolarHBondContact CE1-O 3.15Å; F53-S87 VanDerWaalsContact CZ-CB 3.48Å; F53-R97 HydrophobicContact CE1-CB 4.08Å; F53-A99 HydrophobicContact CD1-CB 4.01Å; F53-A99 HydrophobicContact CD2-CB 4.09Å; F53-A99 HydrophobicContact CE1-CB 3.64Å; F53-A99 HydrophobicContact CE2-CB 3.76Å; F53-A99 HydrophobicContact CG-CB 4.23Å; F53-A99 VanDerWaalsContact CZ-CA 3.43Å; F53-A99 HydrophobicContact CZ-CB 3.52Å; F53-C105 HydrophobicContact CB-CB 4.04Å; F53-C105 HydrophobicContact CD1-CB 3.88Å; F53-C105 HydrophobicContact CG-CB 4.1Å; F53-P107 WeakPolarHBondContact O-CA 3.38Å
54G95.8Very high95Very high12 Ų1249 Ų4912%0.12428%0.284CS..EExtended strand (participates in β ladder)trans-168.1174.817700000109.3N56 I57 C75G54-N56 PolarHBondContact O-N 2.98Å; G54-N56 VanDerWaalsContact O-N 3.09Å; G54-I57 PolarHBondContact O-N 2.97Å; G54-C75 VanDerWaalsContact O-CB 3.23Å; G54-C75 WeakPolarHBondContact O-CB 3.23Å
55P95.6Very high95Very high42 Ų4250.6 Ų50.627%0.27330%0.295SS..THydrogen-bonded Turntrans-61-24.8-174.224.2-34.6000113.5C75 Q76P55-C75 CarbonylContact O-C 3.39Å; P55-C75 WeakPolarHBondContact O-CB 3.35Å; P55-Q76 VanDerWaalsContact O-CG 3.26Å; P55-Q76 WeakPolarHBondContact O-CG 3.39Å; P55-Q76 PolarHBondContact O-N 3.02Å
56N96.8Very high95Very high71 Ų7151.8 Ų51.838%0.3829%0.294SS..THydrogen-bonded Turntrans-128.728.5178.7-60-54.9000112.2G54 V67 G68 A72 Q76G54-N56 PolarHBondContact O-N 2.98Å; G54-N56 VanDerWaalsContact O-N 3.09Å; N56-V67 WeakPolarHBondContact O-CA 3.46Å; N56-G68 PolarHBondContact O-N 2.78Å; N56-A72 VanDerWaalsContact C-CB 3.48Å; N56-Q76 PolarHBondContact OD1-NE2 3.2Å
57I97.7Very high95.1Very high5 Ų552.5 Ų52.53%0.02630%0.297CS..EExtended strand (participates in β ladder)trans-131.2116.2-177.3-55.6172.8000109.6C52 F53 G54 V67 S106C52-I57 WeakPolarHBondContact CA-O 3.49Å; F53-I57 HydrophobicContact CB-CB 4.36Å; F53-I57 HydrophobicContact CB-CG2 3.9Å; F53-I57 PolarHBondContact N-O 3.09Å; G54-I57 PolarHBondContact O-N 2.97Å; I57-V67 HydrophobicContact CG1-CG1 4.3Å; I57-V67 HydrophobicContact CG1-CG2 4.41Å; I57-V67 HydrophobicContact CG2-CG2 4.32Å; I57-S106 VanDerWaalsContact CD1-O 3.26Å; I57-S106 WeakPolarHBondContact CD1-O 3.43Å
58C97.7Very high95.3Very high0 Ų051.5 Ų51.50%029%0.287CS..EExtended strand (participates in β ladder)trans-119.2127174.2177.80000110.5C44 G45 C65 F66 A72C44-C58 HydrophobicContact CB-CB 3.81Å; C44-C58 WeakPolarHBondContact CB-SG 3Å; C44-C58 WeakPolarHBondContact SG-CA 3.36Å; C44-C58 WeakPolarHBondContact SG-CB 3.09Å; C44-C58 CovalentContact SG-SG 2.02Å; C44-C58 PolarHBondContact SG-SG 2.02Å; G45-C58 PolarHBondContact N-SG 3.35Å; C58-C65 CarbonylContact O-C 3.44Å; C58-C65 WeakPolarHBondContact O-CA 3.36Å; C58-F66 HydrophobicContact CB-CB 4.31Å; C58-F66 PolarHBondContact N-O 2.04Å; C58-F66 PolarHBondContact O-N 3.22Å; C58-A72 HydrophobicContact CB-CB 3.87Å
59C97.6Very high95.3Very high5 Ų552.8 Ų52.83%0.03429%0.289CS..EExtended strand (participates in β ladder)trans-126.9137.2179.6-61.80000111.9G50 R51 F53 G64 C65 A99G50-C59 CarbonylContact C-O 3.5Å; G50-C59 WeakPolarHBondContact CA-O 3.06Å; R51-C59 PolarHBondContact N-O 2.95Å; R51-C59 PolarHBondContact O-N 3.3Å; F53-C59 HydrophobicContact CD2-CB 3.76Å; F53-C59 HydrophobicContact CE2-CB 3.75Å; C59-G64 WeakPolarHBondContact CA-O 3.38Å; C59-C65 HydrophobicContact CB-CB 4.14Å; C59-C65 WeakPolarHBondContact CB-SG 3.26Å; C59-C65 WeakPolarHBondContact SG-CB 3.42Å; C59-C65 CovalentContact SG-SG 2.03Å; C59-C65 PolarHBondContact SG-SG 3.27Å; C59-A99 HydrophobicContact CB-CB 3.7Å; C59-A99 VanDerWaalsContact SG-CB 3.54Å
60A94.6Very high95.4Very high6 Ų649.7 Ų49.75%0.0529%0.289CS..EExtended strand (participates in β ladder)trans-131.7133.6173.100000109.3E62 L63 G64 V100A60-E62 PolarHBondContact O-N 3.22Å; A60-E62 VanDerWaalsContact O-N 3.12Å; A60-L63 HydrophobicContact CB-CB 4.11Å; A60-L63 HydrophobicContact CB-CD1 4.2Å; A60-L63 HydrophobicContact CB-CG 4.31Å; A60-L63 PolarHBondContact O-N 3.15Å; A60-G64 PolarHBondContact N-O 3.24Å; A60-G64 PolarHBondContact O-N 3.22Å; A60-V100 WeakPolarHBondContact O-CG1 3.21Å
61E89.5Confident95.4Very high167 Ų16752.9 Ų52.978%0.7830%0.303SS*.THydrogen-bonded Turntrans-51.5-39.8-174.5-167.4170.8178.800113.5
62E88Confident95.4Very high152 Ų15248.2 Ų48.271%0.7129%0.286SS*.THydrogen-bonded Turntrans-85-16.9-179.8-59.8178.8159.700114.5K49 A60K49-E62 IonicContact NZ-OE2 3.01Å; K49-E62 PolarHBondContact NZ-OE2 2.99Å; A60-E62 PolarHBondContact O-N 3.22Å; A60-E62 VanDerWaalsContact O-N 3.12Å
63L90.8Very high95.4Very high79 Ų7953 Ų5341%0.41431%0.311SS..THydrogen-bonded Turntrans-115.6-11-171.2-56.8172.9000113.7P46 A60 F66P46-L63 HydrophobicContact CB-CD1 4.16Å; P46-L63 HydrophobicContact CG-CD1 3.93Å; A60-L63 HydrophobicContact CB-CB 4.11Å; A60-L63 HydrophobicContact CB-CD1 4.2Å; A60-L63 HydrophobicContact CB-CG 4.31Å; A60-L63 PolarHBondContact O-N 3.15Å; L63-F66 HydrophobicContact CB-CE2 3.89Å; L63-F66 HydrophobicContact CB-CZ 4.11Å; L63-F66 HydrophobicContact CD1-CE2 4.32Å
64G94.3Very high95.4Very high24 Ų2457.3 Ų57.325%0.24733%0.326CS..EExtended strand (participates in β ladder)trans82.8-152.1-171.600000112.6C59 A60C59-G64 WeakPolarHBondContact CA-O 3.38Å; A60-G64 PolarHBondContact N-O 3.24Å; A60-G64 PolarHBondContact O-N 3.22Å
65C96.7Very high95.4Very high36 Ų3656.7 Ų56.724%0.24332%0.32CS..EExtended strand (participates in β ladder)trans-119.2136.8-178.3-70.70000112.1C58 C59 L103C58-C65 CarbonylContact O-C 3.44Å; C58-C65 WeakPolarHBondContact O-CA 3.36Å; C59-C65 HydrophobicContact CB-CB 4.14Å; C59-C65 WeakPolarHBondContact CB-SG 3.26Å; C59-C65 WeakPolarHBondContact SG-CB 3.42Å; C59-C65 CovalentContact SG-SG 2.03Å; C59-C65 PolarHBondContact SG-SG 3.27Å; C65-L103 HydrophobicContact CB-CD2 3.86Å; C65-L103 VanDerWaalsContact SG-CD2 3.51Å
66F96.5Very high95.5Very high47 Ų4758.6 Ų58.621%0.20633%0.326CS..EExtended strand (participates in β ladder)trans-108.2109.3178-64.1-76.4000108.4C58 L63 T69 E71C58-F66 HydrophobicContact CB-CB 4.31Å; C58-F66 PolarHBondContact N-O 2.04Å; C58-F66 PolarHBondContact O-N 3.22Å; L63-F66 HydrophobicContact CB-CE2 3.89Å; L63-F66 HydrophobicContact CB-CZ 4.11Å; L63-F66 HydrophobicContact CD1-CE2 4.32Å; F66-T69 WeakPolarHBondContact CB-OG1 3.1Å; F66-E71 HydrophobicContact CB-CB 3.87Å; F66-E71 HydrophobicContact CD1-CB 4.18Å; F66-E71 HydrophobicContact CD1-CG 3.9Å; F66-E71 HydrophobicContact CD2-CB 4.02Å; F66-E71 HydrophobicContact CD2-CG 4.19Å; F66-E71 HydrophobicContact CE1-CG 4.11Å; F66-E71 HydrophobicContact CE2-CG 4.38Å; F66-E71 HydrophobicContact CG-CB 3.76Å; F66-E71 HydrophobicContact CG-CG 3.95Å; F66-E71 HydrophobicContact CZ-CG 4.35Å
67V96.4Very high95.4Very high82 Ų8259.9 Ų59.950%0.49733%0.329SS..EExtended strand (participates in β ladder)trans-113.4117.8-176.7-177.70000109.2N56 I57 T69N56-V67 WeakPolarHBondContact O-CA 3.46Å; I57-V67 HydrophobicContact CG1-CG1 4.3Å; I57-V67 HydrophobicContact CG1-CG2 4.41Å; I57-V67 HydrophobicContact CG2-CG2 4.32Å; V67-T69 VanDerWaalsContact C-N 3.25Å; V67-T69 PolarHBondContact O-N 3.34Å
68G95.5Very high95.4Very high63 Ų6360.7 Ų60.765%0.64933%0.333SS*.SBendtrans69.218.9179.900000114.8N56N56-G68 PolarHBondContact O-N 2.78Å
69T96.2Very high95.1Very high54 Ų5466 Ų6633%0.33136%0.362SS..SBendtrans-105.2174.7179.471.40000111.9F66 V67 E71 A72F66-T69 WeakPolarHBondContact CB-OG1 3.1Å; V67-T69 VanDerWaalsContact C-N 3.25Å; V67-T69 PolarHBondContact O-N 3.34Å; T69-E71 WeakPolarHBondContact CB-OE2 3.45Å; T69-E71 PolarHBondContact O-N 2.93Å; T69-E71 PolarHBondContact OG1-OE2 3.5Å; T69-A72 PolarHBondContact O-N 3.42Å; T69-A72 VanDerWaalsContact O-N 3.15Å
70A96.6Very high95Very high72 Ų7275.2 Ų75.260%0.59540%0.397SS*.G310 helixtrans-59.3-33.2-18000000113.1A72 L73A70-A72 PolarHBondContact O-N 2.05Å; A70-L73 HydrophobicContact CB-CD1 4.35Å; A70-L73 WeakPolarHBondContact O-CB 3.31Å; A70-L73 PolarHBondContact O-N 2.89Å
71E96.3Very high94.9Very high67 Ų6778.3 Ų78.331%0.31341%0.412SS..G310 helixtrans-61.3-27179.1-66.274.8-160.300112.9G45 F66 T69G45-E71 PolarHBondContact N-O 3.42Å; F66-E71 HydrophobicContact CB-CB 3.87Å; F66-E71 HydrophobicContact CD1-CB 4.18Å; F66-E71 HydrophobicContact CD1-CG 3.9Å; F66-E71 HydrophobicContact CD2-CB 4.02Å; F66-E71 HydrophobicContact CD2-CG 4.19Å; F66-E71 HydrophobicContact CE1-CG 4.11Å; F66-E71 HydrophobicContact CE2-CG 4.38Å; F66-E71 HydrophobicContact CG-CB 3.76Å; F66-E71 HydrophobicContact CG-CG 3.95Å; F66-E71 HydrophobicContact CZ-CG 4.35Å; T69-E71 WeakPolarHBondContact CB-OE2 3.45Å; T69-E71 PolarHBondContact O-N 2.93Å; T69-E71 PolarHBondContact OG1-OE2 3.5Å
72A97.1Very high95Very high1 Ų175.7 Ų75.71%0.00841%0.41CS..G310 helixtrans-95.9-4.6-178.100000114.1N56 C58 T69 A70 R74 C75N56-A72 VanDerWaalsContact C-CB 3.48Å; C58-A72 HydrophobicContact CB-CB 3.87Å; T69-A72 PolarHBondContact O-N 3.42Å; T69-A72 VanDerWaalsContact O-N 3.15Å; A70-A72 PolarHBondContact O-N 2.05Å; A72-R74 PolarHBondContact O-N 2.7Å; A72-C75 WeakPolarHBondContact O-CB 3.28Å; A72-C75 PolarHBondContact O-N 3.43Å
73L96.4Very high95Very high103 Ų10371.1 Ų71.154%0.53939%0.394SS..G310 helixtrans-57.1-37.4-178.2-73.4172.7000112.8A70 C75 Q76A70-L73 HydrophobicContact CB-CD1 4.35Å; A70-L73 WeakPolarHBondContact O-CB 3.31Å; A70-L73 PolarHBondContact O-N 2.89Å; L73-C75 PolarHBondContact O-N 3.25Å; L73-Q76 WeakPolarHBondContact O-CB 3.3Å; L73-Q76 PolarHBondContact O-N 3.21Å; L73-Q76 VanDerWaalsContact O-N 3.16Å
74R96.2Very high95Very high115 Ų11571.7 Ų71.743%0.43440%0.403SS..G310 helixtrans-61.8-25.1177-169.8171.1-179.7-173.13.5112.9P43 A72 Q76 E77P43-R74 WeakPolarHBondContact O-CD 3.4Å; P43-R74 PolarHBondContact O-NH1 2.55Å; A72-R74 PolarHBondContact O-N 2.7Å; R74-Q76 PolarHBondContact O-N 2.79Å; R74-E77 HydrophobicContact CG-CG 4.48Å; R74-E77 IonicContact NE-OE2 3.58Å; R74-E77 WeakPolarHBondContact O-CB 3.47Å; R74-E77 WeakPolarHBondContact O-CG 3.34Å; R74-E77 PolarHBondContact O-N 3.45Å
75C97.5Very high95Very high0 Ų072.3 Ų72.30%040%0.403CS..G310 helixtrans-68.3-15.6179.4-59.80000113.3C52 G54 P55 A72 L73 E77 E78C52-C75 WeakPolarHBondContact CA-SG 3.39Å; C52-C75 HydrophobicContact CB-CB 3.6Å; C52-C75 WeakPolarHBondContact CB-SG 3.26Å; C52-C75 WeakPolarHBondContact SG-CA 3.47Å; C52-C75 WeakPolarHBondContact SG-CB 3.29Å; C52-C75 CovalentContact SG-SG 2.04Å; C52-C75 PolarHBondContact SG-SG 2.91Å; G54-C75 VanDerWaalsContact O-CB 3.23Å; G54-C75 WeakPolarHBondContact O-CB 3.23Å; P55-C75 CarbonylContact O-C 3.39Å; P55-C75 WeakPolarHBondContact O-CB 3.35Å; A72-C75 WeakPolarHBondContact O-CB 3.28Å; A72-C75 PolarHBondContact O-N 3.43Å; L73-C75 PolarHBondContact O-N 3.25Å; C75-E77 PolarHBondContact O-N 3.38Å; C75-E78 WeakPolarHBondContact O-CB 3.44Å; C75-E78 PolarHBondContact O-N 3.2Å
76Q96.5Very high94.8Very high81 Ų8174.7 Ų74.738%0.37941%0.411SS..G310 helixtrans-67.7-24.1170.9-61-179.116.300112.2P55 N56 L73 R74 E78 N79 Y80P55-Q76 VanDerWaalsContact O-CG 3.26Å; P55-Q76 WeakPolarHBondContact O-CG 3.39Å; P55-Q76 PolarHBondContact O-N 3.02Å; N56-Q76 PolarHBondContact OD1-NE2 3.2Å; L73-Q76 WeakPolarHBondContact O-CB 3.3Å; L73-Q76 PolarHBondContact O-N 3.21Å; L73-Q76 VanDerWaalsContact O-N 3.16Å; R74-Q76 PolarHBondContact O-N 2.79Å; Q76-E78 PolarHBondContact O-N 3.24Å; Q76-N79 WeakPolarHBondContact O-CB 3.48Å; Q76-N79 PolarHBondContact O-N 2.89Å; Q76-Y80 WeakPolarHBondContact O-CD2 2.99Å
77E96.1Very high94.7Very high98 Ų9872.9 Ų72.946%0.45840%0.404SS..G310 helixtrans-61.1-28.6175-64.5174.5-170.500111.6L42 R74 C75 N79 Y80L42-E77 HydrophobicContact CD1-CB 3.61Å; R74-E77 HydrophobicContact CG-CG 4.48Å; R74-E77 IonicContact NE-OE2 3.58Å; R74-E77 WeakPolarHBondContact O-CB 3.47Å; R74-E77 WeakPolarHBondContact O-CG 3.34Å; R74-E77 PolarHBondContact O-N 3.45Å; C75-E77 PolarHBondContact O-N 3.38Å; E77-N79 PolarHBondContact O-N 3.29Å; E77-Y80 PolarHBondContact O-N 2.76Å; E77-Y80 VanDerWaalsContact O-N 3.1Å
78E95.8Very high94.5Very high23 Ų2370.3 Ų70.311%0.10739%0.394CS..G310 helixtrans-57.6-33176.3-78.4-69176.700112.7R39 C41 L42 C52 C75 Q76 Y80 L81 C85R39-E78 IonicContact CZ-OE1 3.77Å; R39-E78 IonicContact CZ-OE2 3.27Å; R39-E78 VanDerWaalsContact CZ-OE2 3.27Å; R39-E78 VanDerWaalsContact NH1-CD 3.34Å; R39-E78 IonicContact NH1-OE1 2.79Å; R39-E78 PolarHBondContact NH1-OE1 3.2Å; R39-E78 IonicContact NH1-OE2 3.06Å; R39-E78 PolarHBondContact NH1-OE2 3.49Å; R39-E78 IonicContact NH2-OE1 3.87Å; R39-E78 IonicContact NH2-OE2 2.64Å; R39-E78 PolarHBondContact NH2-OE2 3.11Å; C41-E78 WeakPolarHBondContact CA-OE1 3.41Å; C41-E78 VanDerWaalsContact CB-OE1 3.31Å; C41-E78 WeakPolarHBondContact CB-OE1 3.4Å; L42-E78 HydrophobicContact CB-CG 4.39Å; L42-E78 HydrophobicContact CD1-CG 4.11Å; L42-E78 HydrophobicContact CG-CG 4.24Å; L42-E78 WeakPolarHBondContact CG-OE1 3.23Å; L42-E78 PolarHBondContact N-OE1 2.58Å; C52-E78 HydrophobicContact CB-CG 4.35Å; C75-E78 WeakPolarHBondContact O-CB 3.44Å; C75-E78 PolarHBondContact O-N 3.2Å; Q76-E78 PolarHBondContact O-N 3.24Å; E78-Y80 PolarHBondContact O-N 2.89Å; E78-Y80 VanDerWaalsContact O-N 3.13Å; E78-L81 PolarHBondContact O-N 3.16Å; E78-L81 VanDerWaalsContact O-N 3.09Å; E78-C85 PolarHBondContact OE1-SG 3.13Å; E78-C85 VanDerWaalsContact OE1-SG 3.42Å; E78-C85 PolarHBondContact OE2-SG 3.1Å
79N93.3Very high94Very high112 Ų11276.4 Ų76.460%0.59941%0.406SS*.G310 helixtrans-65.5-18.1-179.4-65.6-31.6000113.4Q76 E77Q76-N79 WeakPolarHBondContact O-CB 3.48Å; Q76-N79 PolarHBondContact O-N 2.89Å; E77-N79 PolarHBondContact O-N 3.29Å
80Y94.8Very high93.8Very high198 Ų19877 Ų7778%0.77640%0.404SS*.G310 helixtrans-98.4-7.5179.4-56.1-80.4000112.6Q76 E77 E78Q76-Y80 WeakPolarHBondContact O-CD2 2.99Å; E77-Y80 PolarHBondContact O-N 2.76Å; E77-Y80 VanDerWaalsContact O-N 3.1Å; E78-Y80 PolarHBondContact O-N 2.89Å; E78-Y80 VanDerWaalsContact O-N 3.13Å
81L93.2Very high93.7Very high70 Ų7077 Ų7737%0.36640%0.403SS..  trans-86.2124.6179.1-64.7-179.6000110.1R39 L42 E78 S83R39-L81 VanDerWaalsContact NH2-CB 3.32Å; L42-L81 HydrophobicContact CD1-CD1 4Å; L42-L81 HydrophobicContact CD2-CD1 4.28Å; L42-L81 HydrophobicContact CG-CD1 4.08Å; E78-L81 PolarHBondContact O-N 3.16Å; E78-L81 VanDerWaalsContact O-N 3.09Å; L81-S83 VanDerWaalsContact C-N 3.26Å; L81-S83 PolarHBondContact O-N 2.87Å
82P89.8Confident93.7Very high113 Ų11374.2 Ų74.273%0.73439%0.391SS*.SBendtrans-74.8-14.4-176.629.5-35.6000113.6
83S88.8Confident93.4Very high55 Ų5576.9 Ų76.939%0.38542%0.419SS..SBendtrans-92.4135.1-179.652.80000111.4R39 L81R39-S83 PolarHBondContact NE-O 2.8Å; R39-S83 PolarHBondContact NE-OG 2.64Å; R39-S83 PolarHBondContact NH2-O 3.4Å; L81-S83 VanDerWaalsContact C-N 3.26Å; L81-S83 PolarHBondContact O-N 2.87Å
84P90.7Very high93Very high91 Ų9177.9 Ų77.959%0.59143%0.434SS*.  trans-65148.2177.329.3-35.2000110.5R39R39-P84 WeakPolarHBondContact CG-O 3Å
85C93.8Very high92.7Very high38 Ų3875.7 Ų75.726%0.25745%0.447SS..BIsolated β-bridgetrans-131.8160.6175.881.50000111.5R39 C41 E78R39-C85 HydrophobicContact CG-CB 3.87Å; R39-C85 CarbonylContact O-C 3.57Å; R39-C85 WeakPolarHBondContact O-CA 3.03Å; R39-C85 WeakPolarHBondContact O-CB 2.9Å; C41-C85 VanDerWaalsContact CA-SG 3.56Å; C41-C85 HydrophobicContact CB-CB 3.87Å; C41-C85 WeakPolarHBondContact CB-SG 3.45Å; C41-C85 WeakPolarHBondContact SG-CB 2.94Å; C41-C85 CovalentContact SG-SG 2.05Å; C41-C85 PolarHBondContact SG-SG 3.06Å; E78-C85 PolarHBondContact OE1-SG 3.13Å; E78-C85 VanDerWaalsContact OE1-SG 3.42Å; E78-C85 PolarHBondContact OE2-SG 3.1Å
86Q93.7Very high92.6Very high85 Ų8575.9 Ų75.940%0.39745%0.449SS..  trans-148134.8176.2-171.216472.700111.8V38 R39 K40 C41 R97V38-Q86 HydrophobicContact CG1-CB 3.72Å; R39-Q86 PolarHBondContact O-N 3.17Å; K40-Q86 WeakPolarHBondContact CA-O 3.46Å; C41-Q86 PolarHBondContact SG-N 3.23Å; Q86-R97 VanDerWaalsContact CG-NE 3.31Å
87S93.8Very high92.5Very high10 Ų1074.8 Ų74.87%0.0744%0.442CS..  trans-115.3150.9172.7-61.20000110.5C41 R51 C52 F53 R97C41-S87 WeakPolarHBondContact CB-OG 3.07Å; R51-S87 WeakPolarHBondContact CB-OG 3.31Å; C52-S87 VanDerWaalsContact O-CB 3.29Å; C52-S87 WeakPolarHBondContact O-CB 3.41Å; C52-S87 PolarHBondContact O-OG 3.09Å; F53-S87 VanDerWaalsContact CE1-O 3.31Å; F53-S87 WeakPolarHBondContact CE1-O 3.15Å; F53-S87 VanDerWaalsContact CZ-CB 3.48Å; S87-R97 WeakPolarHBondContact O-CB 3.05Å; S87-R97 WeakPolarHBondContact O-CD 3.21Å
88G91.8Very high92.5Very high28 Ų2871.1 Ų71.129%0.28943%0.427SS..  trans79.3136.2-175.900000112.5R97G88-R97 WeakPolarHBondContact O-CD 2.98Å; G88-R97 PolarHBondContact O-NH1 2.86Å
89Q86Confident92.5Very high191 Ų19170.8 Ų70.889%0.89343%0.428SS*.SBendtrans-86.6-41.6-178.1-67.8-174.4-55.500112.2R97Q89-R97 PolarHBondContact O-NH1 3.28Å
90K92.4Very high92.5Very high67 Ų6766.5 Ų66.529%0.29141%0.406SS..SBendtrans-90.1127-174.6-171.8175.8-169.9174.90111R97 C98 A115 A120K90-R97 CarbonylContact O-C 3.52Å; K90-R97 VanDerWaalsContact O-CA 3.28Å; K90-R97 WeakPolarHBondContact O-CA 3.14Å; K90-C98 HydrophobicContact CB-CB 4.16Å; K90-C98 PolarHBondContact O-N 3.32Å; K90-A115 WeakPolarHBondContact CE-O 3.36Å; K90-A115 PolarHBondContact NZ-O 3.28Å; K90-A120 PolarHBondContact NZ-O 3.41Å; K90-A120 VanDerWaalsContact NZ-O 3.13Å
91A93.9Very high92.5Very high70 Ų7062.9 Ų62.958%0.57940%0.399SS*.EExtended strand (participates in β ladder)trans-73.9147.4171.900000111
92C95.2Very high92.5Very high9 Ų960.2 Ų60.26%0.06139%0.389CS..EExtended strand (participates in β ladder)trans-151.8156.3177.856.20000110G96 R97 C98 C104 D113 C116C92-G96 PolarHBondContact N-O 3.15Å; C92-G96 CarbonylContact O-C 3.29Å; C92-G96 VanDerWaalsContact O-C 3.29Å; C92-G96 VanDerWaalsContact O-CA 3.26Å; C92-G96 WeakPolarHBondContact O-CA 3.38Å; C92-G96 PolarHBondContact O-N 3.42Å; C92-G96 VanDerWaalsContact SG-C 3.53Å; C92-R97 WeakPolarHBondContact SG-CA 3.33Å; C92-R97 PolarHBondContact SG-N 3.38Å; C92-R97 VanDerWaalsContact SG-N 3.36Å; C92-C98 PolarHBondContact SG-N 3.3Å; C92-C98 VanDerWaalsContact SG-N 3.38Å; C92-C104 HydrophobicContact CB-CB 3.75Å; C92-C104 WeakPolarHBondContact CB-SG 3.38Å; C92-C104 PolarHBondContact O-SG 3.26Å; C92-C104 WeakPolarHBondContact SG-CA 3.45Å; C92-C104 WeakPolarHBondContact SG-CB 3.47Å; C92-C104 CovalentContact SG-SG 2.02Å; C92-C104 PolarHBondContact SG-SG 3.35Å; C92-D113 WeakPolarHBondContact CB-OD2 3.29Å; C92-C116 VanDerWaalsContact SG-SG 3.67Å
93G91.2Very high92.8Very high57 Ų5756.9 Ų56.959%0.58837%0.365SS*.THydrogen-bonded Turntrans49.7-147.8-177.800000115.1G95G93-G95 PolarHBondContact O-N 3.08Å
94S88.1Confident93.1Very high124 Ų12454.2 Ų54.287%0.86735%0.346SS*.THydrogen-bonded Turntrans-95.482.4177.657.50000111.4
95G90.4Very high93.4Very high69 Ų6950 Ų5071%0.71132%0.319SS*.THydrogen-bonded Turntrans83.712.6178.100000114.9G93G93-G95 PolarHBondContact O-N 3.08Å
96G94.7Very high93.5Very high4 Ų449.5 Ų49.54%0.04132%0.316CS..EExtended strand (participates in β ladder)trans-88.8169.817300000112.8C92 C105C92-G96 PolarHBondContact N-O 3.15Å; C92-G96 CarbonylContact O-C 3.29Å; C92-G96 VanDerWaalsContact O-C 3.29Å; C92-G96 VanDerWaalsContact O-CA 3.26Å; C92-G96 WeakPolarHBondContact O-CA 3.38Å; C92-G96 PolarHBondContact O-N 3.42Å; C92-G96 VanDerWaalsContact SG-C 3.53Å; G96-C105 CarbonylContact C-O 3.57Å; G96-C105 VanDerWaalsContact CA-O 3.23Å; G96-C105 WeakPolarHBondContact CA-O 3.48Å
97R95.7Very high93.5Very high59 Ų5949.1 Ų49.122%0.22332%0.321CS..EExtended strand (participates in β ladder)trans-137.9146.3174.3-68.4-174.3163.8-102.7-4.7111.1F53 Q86 S87 G88 Q89 K90 C92 A99 C105F53-R97 HydrophobicContact CE1-CB 4.08Å; Q86-R97 VanDerWaalsContact CG-NE 3.31Å; S87-R97 WeakPolarHBondContact O-CB 3.05Å; S87-R97 WeakPolarHBondContact O-CD 3.21Å; G88-R97 WeakPolarHBondContact O-CD 2.98Å; G88-R97 PolarHBondContact O-NH1 2.86Å; Q89-R97 PolarHBondContact O-NH1 3.28Å; K90-R97 CarbonylContact O-C 3.52Å; K90-R97 VanDerWaalsContact O-CA 3.28Å; K90-R97 WeakPolarHBondContact O-CA 3.14Å; C92-R97 WeakPolarHBondContact SG-CA 3.33Å; C92-R97 PolarHBondContact SG-N 3.38Å; C92-R97 VanDerWaalsContact SG-N 3.36Å; R97-A99 PolarHBondContact O-N 3.42Å; R97-A99 VanDerWaalsContact O-N 3.13Å; R97-C105 PolarHBondContact N-O 3.23Å; R97-C105 PolarHBondContact O-N 3Å
98C96.1Very high93.4Very high21 Ų2156.2 Ų56.214%0.14236%0.358CS..EExtended strand (participates in β ladder)trans-65.7115.1177.8-61.90000109.1K90 C92 C116K90-C98 HydrophobicContact CB-CB 4.16Å; K90-C98 PolarHBondContact O-N 3.32Å; C92-C98 PolarHBondContact SG-N 3.3Å; C92-C98 VanDerWaalsContact SG-N 3.38Å; C98-C116 WeakPolarHBondContact CA-SG 3.47Å; C98-C116 HydrophobicContact CB-CB 3.63Å; C98-C116 WeakPolarHBondContact CB-SG 3.28Å; C98-C116 WeakPolarHBondContact SG-CA 3.32Å; C98-C116 WeakPolarHBondContact SG-CB 3.39Å; C98-C116 CovalentContact SG-SG 2.04Å; C98-C116 PolarHBondContact SG-SG 2.94Å
99A95.1Very high93.5Very high16 Ų1655.9 Ų55.913%0.13235%0.354CS..EExtended strand (participates in β ladder)trans-94.1-41.4-175.700000111.8F53 C59 R97 L103 C105F53-A99 HydrophobicContact CD1-CB 4.01Å; F53-A99 HydrophobicContact CD2-CB 4.09Å; F53-A99 HydrophobicContact CE1-CB 3.64Å; F53-A99 HydrophobicContact CE2-CB 3.76Å; F53-A99 HydrophobicContact CG-CB 4.23Å; F53-A99 VanDerWaalsContact CZ-CA 3.43Å; F53-A99 HydrophobicContact CZ-CB 3.52Å; C59-A99 HydrophobicContact CB-CB 3.7Å; C59-A99 VanDerWaalsContact SG-CB 3.54Å; R97-A99 PolarHBondContact O-N 3.42Å; R97-A99 VanDerWaalsContact O-N 3.13Å; A99-L103 PolarHBondContact N-O 3.21Å; A99-C105 HydrophobicContact CB-CB 3.94Å; A99-C105 WeakPolarHBondContact CB-SG 3.4Å
100V93.9Very high94Very high22 Ų2248.7 Ų48.713%0.13332%0.324CS..EExtended strand (participates in β ladder)trans-143.6173.9172.2-60.10000108.3A60 G102 L103A60-V100 WeakPolarHBondContact O-CG1 3.21Å; V100-G102 PolarHBondContact O-N 2.96Å; V100-L103 HydrophobicContact CG2-CB 3.62Å; V100-L103 HydrophobicContact CG2-CD2 3.95Å; V100-L103 HydrophobicContact CG2-CG 4.45Å; V100-L103 PolarHBondContact O-N 3.47Å; V100-L103 VanDerWaalsContact O-N 3.15Å
101L93.6Very high94.1Very high121 Ų12149.8 Ų49.863%0.63433%0.331SS*.THydrogen-bonded Turntrans-54.9127179-68.3173.5000111.4L103 A118L101-L103 PolarHBondContact O-N 3.49Å; L101-A118 HydrophobicContact CD2-CB 3.92Å
102G93.9Very high94.2Very high15 Ų1550.5 Ų50.516%0.15534%0.336CS..THydrogen-bonded Turntrans69.98.5178.200000115.8V100 A112 D113 C116 D117V100-G102 PolarHBondContact O-N 2.96Å; G102-A112 CarbonylContact O-C 3.56Å; G102-A112 VanDerWaalsContact O-CA 3.3Å; G102-A112 WeakPolarHBondContact O-CA 3.26Å; G102-D113 CarbonylContact C-O 3.49Å; G102-D113 PolarHBondContact O-N 3.03Å; G102-C116 PolarHBondContact N-O 3.47Å; G102-C116 VanDerWaalsContact N-O 3.09Å; G102-D117 WeakPolarHBondContact CA-OD1 3.42Å; G102-D117 PolarHBondContact N-OD1 3.04Å
103L95Very high94.2Very high42 Ų4251.3 Ų51.322%0.2234%0.34CS..EExtended strand (participates in β ladder)trans-127118.3-177.1-160.777.4000112.7C65 A99 V100 L101 C110 H111C65-L103 HydrophobicContact CB-CD2 3.86Å; C65-L103 VanDerWaalsContact SG-CD2 3.51Å; A99-L103 PolarHBondContact N-O 3.21Å; V100-L103 HydrophobicContact CG2-CB 3.62Å; V100-L103 HydrophobicContact CG2-CD2 3.95Å; V100-L103 HydrophobicContact CG2-CG 4.45Å; V100-L103 PolarHBondContact O-N 3.47Å; V100-L103 VanDerWaalsContact O-N 3.15Å; L101-L103 PolarHBondContact O-N 3.49Å; L103-C110 HydrophobicContact CD1-CB 4.4Å; L103-C110 HydrophobicContact CD2-CB 3.98Å; L103-C110 HydrophobicContact CG-CB 4.1Å; L103-H111 WeakPolarHBondContact CD1-O 3.45Å
104C96.3Very high94.2Very high0 Ų053.2 Ų53.20%034%0.342CS..EExtended strand (participates in β ladder)trans-95.5125.1174.6-1740000111C92 C110 H111 D113C92-C104 HydrophobicContact CB-CB 3.75Å; C92-C104 WeakPolarHBondContact CB-SG 3.38Å; C92-C104 PolarHBondContact O-SG 3.26Å; C92-C104 WeakPolarHBondContact SG-CA 3.45Å; C92-C104 WeakPolarHBondContact SG-CB 3.47Å; C92-C104 CovalentContact SG-SG 2.02Å; C92-C104 PolarHBondContact SG-SG 3.35Å; C104-C110 CarbonylContact O-C 3.59Å; C104-C110 VanDerWaalsContact O-CA 3.23Å; C104-C110 WeakPolarHBondContact O-CA 3.32Å; C104-H111 PolarHBondContact N-O 2.88Å; C104-H111 PolarHBondContact O-N 3.41Å; C104-H111 PolarHBondContact O-ND1 3.04Å; C104-D113 HydrophobicContact CB-CB 3.5Å; C104-D113 VanDerWaalsContact CB-CB 3.5Å
105C97.1Very high94.4Very high3 Ų349 Ų492%0.0232%0.315CS..EExtended strand (participates in β ladder)trans-118.5131.9178.7-650000111.9F53 G96 R97 A99 C110F53-C105 HydrophobicContact CB-CB 4.04Å; F53-C105 HydrophobicContact CD1-CB 3.88Å; F53-C105 HydrophobicContact CG-CB 4.1Å; G96-C105 CarbonylContact C-O 3.57Å; G96-C105 VanDerWaalsContact CA-O 3.23Å; G96-C105 WeakPolarHBondContact CA-O 3.48Å; R97-C105 PolarHBondContact N-O 3.23Å; R97-C105 PolarHBondContact O-N 3Å; A99-C105 HydrophobicContact CB-CB 3.94Å; A99-C105 WeakPolarHBondContact CB-SG 3.4Å; C105-C110 HydrophobicContact CB-CB 4.11Å; C105-C110 WeakPolarHBondContact CB-SG 3.48Å; C105-C110 WeakPolarHBondContact SG-CB 3.43Å; C105-C110 CovalentContact SG-SG 2.04Å; C105-C110 PolarHBondContact SG-SG 3.33Å
106S95Very high94.6Very high27 Ų2746.1 Ų46.119%0.18928%0.284CS..EExtended strand (participates in β ladder)trans-109.3168.4166.267.60000109.1I57 D108 G109I57-S106 VanDerWaalsContact CD1-O 3.26Å; I57-S106 WeakPolarHBondContact CD1-O 3.43Å; S106-D108 PolarHBondContact O-N 3.28Å; S106-D108 PolarHBondContact OG-N 3.36Å; S106-G109 PolarHBondContact N-O 3.04Å; S106-G109 PolarHBondContact O-N 2.95Å; S106-G109 VanDerWaalsContact O-N 3.11Å; S106-G109 PolarHBondContact OG-N 2.83Å; S106-G109 PolarHBondContact OG-O 2.99Å; S106-G109 VanDerWaalsContact OG-O 3.09Å
107P93.5Very high94.5Very high77 Ų7749.5 Ų49.550%0.530%0.301SS..THydrogen-bonded Turntrans-54.6-25.3175-27.336.6000114.1F53F53-P107 WeakPolarHBondContact O-CA 3.38Å
108D91.9Very high93.4Very high159 Ų15950.1 Ų50.185%0.8532%0.318SS*.THydrogen-bonded Turntrans-89.4-18.7-177.2-57.9-42.7000113.7S106S106-D108 PolarHBondContact O-N 3.28Å; S106-D108 PolarHBondContact OG-N 3.36Å
109G94.5Very high91.6Very high20 Ų2057 Ų5721%0.20635%0.348CS..EExtended strand (participates in β ladder)trans162.4171.9-177.500000114.4S106S106-G109 PolarHBondContact N-O 3.04Å; S106-G109 PolarHBondContact O-N 2.95Å; S106-G109 VanDerWaalsContact O-N 3.11Å; S106-G109 PolarHBondContact OG-N 2.83Å; S106-G109 PolarHBondContact OG-O 2.99Å; S106-G109 VanDerWaalsContact OG-O 3.09Å
110C95.9Very high89.5Confident40 Ų4058.6 Ų58.627%0.2736%0.362SS..EExtended strand (participates in β ladder)trans-115.6146.2178.9-57.60000111.3L103 C104 C105L103-C110 HydrophobicContact CD1-CB 4.4Å; L103-C110 HydrophobicContact CD2-CB 3.98Å; L103-C110 HydrophobicContact CG-CB 4.1Å; C104-C110 CarbonylContact O-C 3.59Å; C104-C110 VanDerWaalsContact O-CA 3.23Å; C104-C110 WeakPolarHBondContact O-CA 3.32Å; C105-C110 HydrophobicContact CB-CB 4.11Å; C105-C110 WeakPolarHBondContact CB-SG 3.48Å; C105-C110 WeakPolarHBondContact SG-CB 3.43Å; C105-C110 CovalentContact SG-SG 2.04Å; C105-C110 PolarHBondContact SG-SG 3.33Å
111H95.5Very high87.5Confident91 Ų9163 Ų6342%0.42139%0.389SS..EExtended strand (participates in β ladder)trans-141.115517461.8-75.6000110L103 C104 D113L103-H111 WeakPolarHBondContact CD1-O 3.45Å; C104-H111 PolarHBondContact N-O 2.88Å; C104-H111 PolarHBondContact O-N 3.41Å; C104-H111 PolarHBondContact O-ND1 3.04Å; H111-D113 IonicContact NE2-OD2 3.94Å; H111-D113 PolarHBondContact O-N 3.39Å
112A95Very high85.4Confident85 Ų8565.8 Ų65.870%0.70240%0.396SS*.EExtended strand (participates in β ladder)trans-66.2129.9172.700000109.4G102G102-A112 CarbonylContact O-C 3.56Å; G102-A112 VanDerWaalsContact O-CA 3.3Å; G102-A112 WeakPolarHBondContact O-CA 3.26Å
113D94.8Very high83.2Confident25 Ų2570.6 Ų70.613%0.13443%0.427CS..  trans-142.5117.1-179.9-170.8-21.2000109.6C92 G102 C104 H111 A115 C116C92-D113 WeakPolarHBondContact CB-OD2 3.29Å; G102-D113 CarbonylContact C-O 3.49Å; G102-D113 PolarHBondContact O-N 3.03Å; C104-D113 HydrophobicContact CB-CB 3.5Å; C104-D113 VanDerWaalsContact CB-CB 3.5Å; H111-D113 IonicContact NE2-OD2 3.94Å; H111-D113 PolarHBondContact O-N 3.39Å; D113-A115 PolarHBondContact O-N 3.32Å; D113-A115 VanDerWaalsContact O-N 3.15Å; D113-A115 WeakPolarHBondContact OD1-CB 3.47Å; D113-A115 PolarHBondContact OD1-N 3.49Å; D113-C116 WeakPolarHBondContact O-CB 3.44Å; D113-C116 PolarHBondContact O-N 3.48Å
114P93Very high80.8Confident97 Ų9777.9 Ų77.963%0.6346%0.46SS*.G310 helixtrans-64.1-17.217928-35.8000113.1C116 D117P114-C116 PolarHBondContact O-N 3.47Å; P114-C116 VanDerWaalsContact O-N 3.13Å; P114-D117 WeakPolarHBondContact CA-OD2 3.41Å; P114-D117 WeakPolarHBondContact O-CB 3.48Å; P114-D117 PolarHBondContact O-N 3.34Å; P114-D117 VanDerWaalsContact O-N 3.11Å
115A91.9Very high78.2Confident36 Ų3692.6 Ų92.630%0.29852%0.516SS..G310 helixtrans-60.6-21.4171.800000112.3K90 D113K90-A115 WeakPolarHBondContact CE-O 3.36Å; K90-A115 PolarHBondContact NZ-O 3.28Å; D113-A115 PolarHBondContact O-N 3.32Å; D113-A115 VanDerWaalsContact O-N 3.15Å; D113-A115 WeakPolarHBondContact OD1-CB 3.47Å; D113-A115 PolarHBondContact OD1-N 3.49Å
116C94.1Very high77.2Confident8 Ų897.1 Ų97.15%0.05454%0.541CS..G310 helixtrans-92.56178.7-62.10000114.3C92 C98 G102 D113 P114C92-C116 VanDerWaalsContact SG-SG 3.67Å; C98-C116 WeakPolarHBondContact CA-SG 3.47Å; C98-C116 HydrophobicContact CB-CB 3.63Å; C98-C116 WeakPolarHBondContact CB-SG 3.28Å; C98-C116 WeakPolarHBondContact SG-CA 3.32Å; C98-C116 WeakPolarHBondContact SG-CB 3.39Å; C98-C116 CovalentContact SG-SG 2.04Å; C98-C116 PolarHBondContact SG-SG 2.94Å; G102-C116 PolarHBondContact N-O 3.47Å; G102-C116 VanDerWaalsContact N-O 3.09Å; D113-C116 WeakPolarHBondContact O-CB 3.44Å; D113-C116 PolarHBondContact O-N 3.48Å; P114-C116 PolarHBondContact O-N 3.47Å; P114-C116 VanDerWaalsContact O-N 3.13Å
117D91.5Very high76.3Confident76 Ų76100.8 Ų100.841%0.40656%0.559SS.*SBendtrans-74.5148.6173.5-64.8-33.2000111.3G102 P114 E119 A120G102-D117 WeakPolarHBondContact CA-OD1 3.42Å; G102-D117 PolarHBondContact N-OD1 3.04Å; P114-D117 WeakPolarHBondContact CA-OD2 3.41Å; P114-D117 WeakPolarHBondContact O-CB 3.48Å; P114-D117 PolarHBondContact O-N 3.34Å; P114-D117 VanDerWaalsContact O-N 3.11Å; D117-E119 PolarHBondContact O-N 3.04Å; D117-A120 PolarHBondContact O-N 3.47Å; D117-A120 VanDerWaalsContact O-N 3.14Å
118A74.3Confident75.3Confident71 Ų71102.1 Ų102.159%0.58756%0.562SS**G310 helixtrans-56.5-23.9-174.200000113.7L101 A120L101-A118 HydrophobicContact CD2-CB 3.92Å; A118-A120 PolarHBondContact O-N 3.45Å
119E57.9Low74.3Confident166 Ų16698.8 Ų98.878%0.77655%0.545SS*.G310 helixtrans-74.3-18.2-177.7-78.6-91.599.400114.2D117 T121D117-E119 PolarHBondContact O-N 3.04Å; E119-T121 PolarHBondContact O-N 3.41Å; E119-T121 VanDerWaalsContact O-N 3.11Å
120A50.7Low73.1Confident50 Ų50103.7 Ų103.741%0.41357%0.567SS.*G310 helixtrans-84.819.4-177.100000113.7K90 D117 A118K90-A120 PolarHBondContact NZ-O 3.41Å; K90-A120 VanDerWaalsContact NZ-O 3.13Å; D117-A120 PolarHBondContact O-N 3.47Å; D117-A120 VanDerWaalsContact O-N 3.14Å; A118-A120 PolarHBondContact O-N 3.45Å
121T51.7Low71.6Confident114 Ų114107.9 Ų107.970%0.69959%0.586SS**G310 helixtrans-101.8-4.4174.4-44.80000112.6E119E119-T121 PolarHBondContact O-N 3.41Å; E119-T121 VanDerWaalsContact O-N 3.11Å
122F48.9Very low69.8Low180 Ų180109.1 Ų109.179%0.78960%0.598SS**  trans-94.25.1179.7-99.5-88000116Q124F122-Q124 PolarHBondContact O-N 3.25Å
123S48.3Very low67.9Low115 Ų115111 Ų11180%0.80459%0.59SS**  trans-98.251.7-178.9-152.90000113.5
124Q45Very low65.7Low195 Ų195118.2 Ų118.291%0.91163%0.628SS**  trans-146.740.3169.5-72.1-163.610.700113.6F122F122-Q124 PolarHBondContact O-N 3.25Å
125R40.7Very low63.2Low310 Ų310120.1 Ų120.1100%1.1763%0.628SS**  trans-123.60161.4-95.6-171.9-171.7161.74.4111.1

Retrieved 125 of 125 residues in 22.6 ms (Link to these results)