A0A2K6BJH7_MACNE Loading...

Nuclear protein 1, transcriptional regulator

AlphaFold DB , UniProt , Accession A0A2K6BJH7, Species MACNE (Macaca nemestrina, Pig-tailed macaque), Gene NUPR1, Length 100 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M49.9Very low55Low247 Ų247132.4 Ų132.4100%1.21783%0.829SS**  0122.30-68.1-138.2105.900108.4
2A45.5Very low54.9Low98 Ų98137 Ų13781%0.8183%0.833SS**  trans-174.2108.2146.600000108.5
3T54Low54.8Low137 Ų137139.8 Ų139.884%0.8483%0.831SS**PPolyproline II helixtrans-49.6133.5176.3-58.40000113.8
4F63.9Low54.9Low192 Ų192137.7 Ų137.784%0.84282%0.823SS**PPolyproline II helixtrans-71.1135166.2-66.8-80.9000110.1
5P68.3Low54.8Low113 Ų113135.8 Ų135.873%0.73482%0.815SS**PPolyproline II helixtrans-69.2152.1177.828.5-33.5000111.9
6P58.3Low54.7Low120 Ų120130.4 Ų130.478%0.77980%0.797SS**PPolyproline II helixtrans-66.5150.3-173.227.8-35.7000113.1T8P6-T8 PolarHBondContact O-N 3.26Å; P6-T8 VanDerWaalsContact O-N 3.14Å
7A57.6Low55.1Low104 Ų104130.4 Ų130.486%0.8680%0.799SS**  trans-56.7112.5175.300000111.4S9A7-S9 PolarHBondContact O-N 3.47Å; A7-S9 VanDerWaalsContact O-N 3.12Å
8T47.6Very low54.8Low141 Ų141131.3 Ų131.387%0.86579%0.793SS**  trans-74.6100.2166.2300000109.1P6 A10P6-T8 PolarHBondContact O-N 3.26Å; P6-T8 VanDerWaalsContact O-N 3.14Å; T8-A10 PolarHBondContact O-N 2.87Å
9S56.8Low54.9Low106 Ų106132.7 Ų132.774%0.74180%0.796SS**  trans-37.7119.5157.9-179.20000110A7A7-S9 PolarHBondContact O-N 3.47Å; A7-S9 VanDerWaalsContact O-N 3.12Å
10A53.5Low54.8Low79 Ų79134 Ų13465%0.65379%0.793SS**  trans-55.6134.5162.100000107.7T8 Q12T8-A10 PolarHBondContact O-N 2.87Å; A10-Q12 PolarHBondContact O-N 2.93Å; A10-Q12 VanDerWaalsContact O-N 3.11Å
11P49.3Very low55.1Low119 Ų119134.1 Ų134.177%0.77379%0.79SS**  trans-60.6120171.524.5-30.7000107.4Q13P11-Q13 PolarHBondContact O-N 2.86Å
12Q54.4Low55.8Low188 Ų188127.1 Ų127.188%0.87976%0.763SS**  trans-55.9110.7167.3-69.4-173.2-40.400106.4A10A10-Q12 PolarHBondContact O-N 2.93Å; A10-Q12 VanDerWaalsContact O-N 3.11Å
13Q53.5Low56.6Low173 Ų173127.7 Ų127.781%0.80876%0.761SS**PPolyproline II helixtrans-57134.3164.3-61.4-147.2-66.800106.2P11P11-Q13 PolarHBondContact O-N 2.86Å
14P56.6Low57.3Low111 Ų111125.4 Ų125.472%0.72174%0.743SS**PPolyproline II helixtrans-54.9131.6171.424.6-31.4000106.4G16P14-G16 PolarHBondContact O-N 3.41Å
15P53.2Low57.9Low109 Ų109120.2 Ų120.271%0.70872%0.724SS**PPolyproline II helixtrans-51.5119.9164.222.9-29.7000104.9
16G52.9Low58.1Low50 Ų50122.1 Ų122.152%0.51572%0.723SS.*PPolyproline II helixtrans-50.5151.316900000107.5P14 E18P14-G16 PolarHBondContact O-N 3.41Å; G16-E18 VanDerWaalsContact C-N 3.32Å; G16-E18 PolarHBondContact O-N 2.9Å
17P61.9Low58.9Low130 Ų130120 Ų12084%0.84471%0.711SS**  trans-50.1109.4176.824.2-32.6000105.9D19P17-D19 PolarHBondContact O-N 3.37Å
18E49.3Very low60Low146 Ų146119 Ų11968%0.68269%0.692SS**  trans-53.1134.9178.1-60.7-168.3133.800104.2G16 E20G16-E18 VanDerWaalsContact C-N 3.32Å; G16-E18 PolarHBondContact O-N 2.9Å; E18-E20 PolarHBondContact O-N 3.48Å
19D57.4Low61.7Low159 Ų159116.5 Ų116.585%0.8567%0.672SS**  trans-58.185.4171.1-63.1-71.4000106.2P17 D21P17-D19 PolarHBondContact O-N 3.37Å; D19-D21 PolarHBondContact O-N 3.3Å
20E52.9Low62.4Low157 Ų157119.1 Ų119.173%0.73467%0.667SS**  trans-65.182.3162.4-63.4-74.4123.700102.7E18 P22E18-E20 PolarHBondContact O-N 3.48Å; E20-P22 WeakPolarHBondContact O-CD 3.45Å
21D59.6Low63.6Low137 Ų137119.1 Ų119.173%0.73366%0.662SS**  trans-42.7114.5156.3-96.7-31.2000103.5D19 S23D19-D21 PolarHBondContact O-N 3.3Å; D21-S23 VanDerWaalsContact C-N 3.29Å; D21-S23 PolarHBondContact O-N 3.36Å
22P65.2Low64.9Low100 Ų100116.6 Ų116.665%0.64964%0.642SS**  trans-56.4106.2-175.821.7-31.5000104.7E20 L24E20-P22 WeakPolarHBondContact O-CD 3.45Å; P22-L24 PolarHBondContact O-N 3.48Å
23S61.7Low65.8Low110 Ų110109.9 Ų109.977%0.76962%0.619SS**  trans-66.295.2-174.5630000104.1D21 D25D21-S23 VanDerWaalsContact C-N 3.29Å; D21-S23 PolarHBondContact O-N 3.36Å; S23-D25 PolarHBondContact O-N 3.49Å
24L69.6Low66.4Low90 Ų90106.6 Ų106.647%0.47160%0.603SS.*  trans-60.4110.9-179.3-65.3-179.7000104.2P22 D28 L32P22-L24 PolarHBondContact O-N 3.48Å; L24-D28 HydrophobicContact CB-CB 4.1Å; L24-D28 HydrophobicContact CD2-CB 4.13Å; L24-L32 HydrophobicContact CD1-CD2 4.34Å
25D76.6Confident66.9Low82 Ų82104.5 Ų104.544%0.43959%0.591SS.*  trans-65.5164.617973.929.9000108.7S23 S27 D28 L29S23-D25 PolarHBondContact O-N 3.49Å; D25-S27 PolarHBondContact O-N 3.47Å; D25-S27 WeakPolarHBondContact OD1-CA 3.23Å; D25-S27 WeakPolarHBondContact OD1-CB 3.49Å; D25-S27 PolarHBondContact OD1-N 3.24Å; D25-S27 PolarHBondContact OD1-OG 3.07Å; D25-D28 PolarHBondContact O-N 3.49Å; D25-D28 PolarHBondContact OD1-N 2.96Å; D25-L29 PolarHBondContact O-N 3.43Å
26E72.9Confident67.2Low153 Ų153106.3 Ų106.372%0.71559%0.585SS**Hα-helixtrans-53-27-179.2-71.3-68.8110.900112.3Y30E26-Y30 WeakPolarHBondContact O-CB 3.35Å; E26-Y30 PolarHBondContact O-N 3.29Å
27S73.4Confident67.5Low76 Ų76109.9 Ų109.953%0.53159%0.592SS.*Hα-helixtrans-76.7-39.7178.4-38.60000112.3D25 S31D25-S27 PolarHBondContact O-N 3.47Å; D25-S27 WeakPolarHBondContact OD1-CA 3.23Å; D25-S27 WeakPolarHBondContact OD1-CB 3.49Å; D25-S27 PolarHBondContact OD1-N 3.24Å; D25-S27 PolarHBondContact OD1-OG 3.07Å; S27-S31 WeakPolarHBondContact O-CB 3.35Å; S27-S31 PolarHBondContact O-N 3.04Å; S27-S31 PolarHBondContact O-OG 2.96Å
28D82.1Confident67.2Low83 Ų83106 Ų10644%0.44458%0.575SS.*Hα-helixtrans-68.5-40.5174.1-73.1-23000110.8L24 D25 S31 L32L24-D28 HydrophobicContact CB-CB 4.1Å; L24-D28 HydrophobicContact CD2-CB 4.13Å; D25-D28 PolarHBondContact O-N 3.49Å; D25-D28 PolarHBondContact OD1-N 2.96Å; D28-S31 PolarHBondContact O-N 2.94Å; D28-L32 VanDerWaalsContact O-CB 3.28Å; D28-L32 WeakPolarHBondContact O-CB 3.34Å; D28-L32 PolarHBondContact O-N 3.44Å
29L81.8Confident67.4Low88 Ų88109.2 Ų109.246%0.46158%0.581SS.*Hα-helixtrans-64.6-41.4175.1-170.961.2000111.5D25 A33D25-L29 PolarHBondContact O-N 3.43Å; L29-A33 PolarHBondContact O-N 3.04Å; L29-A33 VanDerWaalsContact O-N 3.07Å
30Y73.3Confident66.9Low162 Ų162108.5 Ų108.564%0.63558%0.576SS**Hα-helixtrans-63.5-48.9173.1-137.4-112.2000110.5E26 L32 A33 H34E26-Y30 WeakPolarHBondContact O-CB 3.35Å; E26-Y30 PolarHBondContact O-N 3.29Å; Y30-L32 VanDerWaalsContact C-N 3.28Å; Y30-L32 PolarHBondContact O-N 2.74Å; Y30-A33 PolarHBondContact O-N 3.09Å; Y30-H34 AromaticContact CD1-CE1 3.03Å; Y30-H34 WeakPolarHBondContact CD1-CE1 3.45Å; Y30-H34 AromaticContact CD1-ND1 3.54Å; Y30-H34 AromaticContact CD1-NE2 3.91Å; Y30-H34 AromaticContact CE1-CE1 3.01Å; Y30-H34 WeakPolarHBondContact CE1-CE1 3.31Å; Y30-H34 AromaticContact CE1-ND1 3.98Å; Y30-H34 AromaticContact CE1-NE2 3.6Å; Y30-H34 AromaticContact CG-CE1 3.76Å; Y30-H34 AromaticContact CZ-CE1 3.71Å; Y30-H34 PolarHBondContact O-N 3Å; Y30-H34 PolarHBondContact O-ND1 3.29Å
31S78.1Confident66.9Low78 Ų78107.6 Ų107.655%0.54558%0.575SS.*Hα-helixtrans-59-40.8-179.5-670000112.3S27 D28 H34 S35S27-S31 WeakPolarHBondContact O-CB 3.35Å; S27-S31 PolarHBondContact O-N 3.04Å; S27-S31 PolarHBondContact O-OG 2.96Å; D28-S31 PolarHBondContact O-N 2.94Å; S31-H34 PolarHBondContact O-N 3.5Å; S31-S35 PolarHBondContact O-N 3.26Å; S31-S35 VanDerWaalsContact O-N 3.08Å
32L77.1Confident66.6Low66 Ų66106.9 Ų106.935%0.34658%0.575SS.*Hα-helixtrans-64.8-46.3177-175.163000111.2L24 D28 Y30 H34 S35 Y36L24-L32 HydrophobicContact CD1-CD2 4.34Å; D28-L32 VanDerWaalsContact O-CB 3.28Å; D28-L32 WeakPolarHBondContact O-CB 3.34Å; D28-L32 PolarHBondContact O-N 3.44Å; Y30-L32 VanDerWaalsContact C-N 3.28Å; Y30-L32 PolarHBondContact O-N 2.74Å; L32-H34 VanDerWaalsContact C-N 3.3Å; L32-H34 PolarHBondContact O-N 2.97Å; L32-S35 WeakPolarHBondContact O-CB 3.43Å; L32-S35 PolarHBondContact O-N 2.99Å; L32-S35 VanDerWaalsContact O-N 3.1Å; L32-S35 PolarHBondContact O-OG 3.25Å; L32-Y36 HydrophobicContact CD1-CD2 4.03Å; L32-Y36 HydrophobicContact CD1-CE2 3.34Å; L32-Y36 HydrophobicContact CD2-CE2 3.98Å; L32-Y36 HydrophobicContact CG-CD2 3.88Å; L32-Y36 HydrophobicContact CG-CE2 3.4Å; L32-Y36 VanDerWaalsContact CG-CE2 3.4Å; L32-Y36 WeakPolarHBondContact O-CD2 3.43Å; L32-Y36 PolarHBondContact O-N 3.32Å; L32-Y36 VanDerWaalsContact O-N 3.1Å
33A72.6Confident65.9Low47 Ų47107.4 Ų107.439%0.38858%0.579SS.*Hα-helixtrans-59.7-38.8175.500000112.6L29 Y30 S35 Y36 L37L29-A33 PolarHBondContact O-N 3.04Å; L29-A33 VanDerWaalsContact O-N 3.07Å; Y30-A33 PolarHBondContact O-N 3.09Å; A33-S35 VanDerWaalsContact C-N 3.3Å; A33-S35 PolarHBondContact O-N 3.23Å; A33-Y36 PolarHBondContact O-N 2.98Å; A33-L37 WeakPolarHBondContact O-CG 3.26Å; A33-L37 PolarHBondContact O-N 2.82Å
34H65.7Low65.4Low105 Ų105108.7 Ų108.749%0.48658%0.576SS.*Hα-helixtrans-66.9-32.4177.1-72.867.4000112.1Y30 S31 L32 G38Y30-H34 AromaticContact CD1-CE1 3.03Å; Y30-H34 WeakPolarHBondContact CD1-CE1 3.45Å; Y30-H34 AromaticContact CD1-ND1 3.54Å; Y30-H34 AromaticContact CD1-NE2 3.91Å; Y30-H34 AromaticContact CE1-CE1 3.01Å; Y30-H34 WeakPolarHBondContact CE1-CE1 3.31Å; Y30-H34 AromaticContact CE1-ND1 3.98Å; Y30-H34 AromaticContact CE1-NE2 3.6Å; Y30-H34 AromaticContact CG-CE1 3.76Å; Y30-H34 AromaticContact CZ-CE1 3.71Å; Y30-H34 PolarHBondContact O-N 3Å; Y30-H34 PolarHBondContact O-ND1 3.29Å; S31-H34 PolarHBondContact O-N 3.5Å; L32-H34 VanDerWaalsContact C-N 3.3Å; L32-H34 PolarHBondContact O-N 2.97Å; H34-G38 PolarHBondContact O-N 3.25Å
35S67.2Low64.5Low67 Ų67110.2 Ų110.247%0.46959%0.592SS.*Hα-helixtrans-71.1-36.8175.279.80000112.8S31 L32 A33 G38 R39S31-S35 PolarHBondContact O-N 3.26Å; S31-S35 VanDerWaalsContact O-N 3.08Å; L32-S35 WeakPolarHBondContact O-CB 3.43Å; L32-S35 PolarHBondContact O-N 2.99Å; L32-S35 VanDerWaalsContact O-N 3.1Å; L32-S35 PolarHBondContact O-OG 3.25Å; A33-S35 VanDerWaalsContact C-N 3.3Å; A33-S35 PolarHBondContact O-N 3.23Å; S35-G38 PolarHBondContact O-N 2.88Å; S35-R39 PolarHBondContact O-N 2.85Å
36Y59.7Low63.4Low146 Ų146111.7 Ų111.757%0.57360%0.604SS**Hα-helixtrans-72.7-39.8177.7-75-65.6000112.8L32 A33 G38 R39L32-Y36 HydrophobicContact CD1-CD2 4.03Å; L32-Y36 HydrophobicContact CD1-CE2 3.34Å; L32-Y36 HydrophobicContact CD2-CE2 3.98Å; L32-Y36 HydrophobicContact CG-CD2 3.88Å; L32-Y36 HydrophobicContact CG-CE2 3.4Å; L32-Y36 VanDerWaalsContact CG-CE2 3.4Å; L32-Y36 WeakPolarHBondContact O-CD2 3.43Å; L32-Y36 PolarHBondContact O-N 3.32Å; L32-Y36 VanDerWaalsContact O-N 3.1Å; A33-Y36 PolarHBondContact O-N 2.98Å; Y36-G38 PolarHBondContact O-N 3.26Å; Y36-R39 PolarHBondContact O-N 3.2Å
37L60Low62.4Low126 Ų126109.3 Ų109.366%0.6660%0.604SS**Hα-helixtrans-63.5-27.5173.2-68.3174.6000112.2A33 R39A33-L37 WeakPolarHBondContact O-CG 3.26Å; A33-L37 PolarHBondContact O-N 2.82Å; L37-R39 VanDerWaalsContact C-N 3.34Å
38G55.8Low61.4Low48 Ų48111.6 Ų111.650%0.49562%0.617SS.*Hα-helixtrans-73.7-19.2171.300000114.6H34 S35 Y36H34-G38 PolarHBondContact O-N 3.25Å; S35-G38 PolarHBondContact O-N 2.88Å; Y36-G38 PolarHBondContact O-N 3.26Å
39R51.8Low59.9Low213 Ų213115.5 Ų115.580%0.80464%0.637SS**THydrogen-bonded Turntrans-101.53.5-174.4-157.1168.4-158.8-90-0.8114.6S35 Y36 L37S35-R39 PolarHBondContact O-N 2.85Å; Y36-R39 PolarHBondContact O-N 3.2Å; L37-R39 VanDerWaalsContact C-N 3.34Å
40L47.4Very low58.6Low144 Ų144117.4 Ų117.475%0.75465%0.653SS**  trans-96.46.6169.4-75.3171.3000113.4V42L40-V42 PolarHBondContact O-N 3.18Å
41I53.6Low57.5Low138 Ų138115.5 Ų115.571%0.70866%0.66SS**  trans-81.671171.3-50.6177.5000108.4P43I41-P43 WeakPolarHBondContact O-CD 3.44Å
42V53Low56.1Low122 Ų122115.9 Ų115.974%0.73967%0.668SS**  trans-75.6117.6157.7-167.10000105.5L40 L44L40-V42 PolarHBondContact O-N 3.18Å; V42-L44 PolarHBondContact O-N 2.72Å
43P49.9Very low55Low111 Ų111120 Ų12072%0.72169%0.689SS**  trans-71.9106.5176.728.3-30000108.1I41I41-P43 WeakPolarHBondContact O-CD 3.44Å
44L51.1Low54.2Low138 Ų138124.2 Ų124.272%0.72371%0.71SS**  trans-48.6129.6158-175.370.9000107.8V42 T46V42-L44 PolarHBondContact O-N 2.72Å; L44-T46 VanDerWaalsContact C-N 3.3Å; L44-T46 PolarHBondContact O-N 2.99Å
45P50.4Low53.5Low122 Ų122124 Ų12479%0.79272%0.716SS**  trans-70.391.1178.928-32.9000109.1
46T54.8Low52.9Low113 Ų113123.9 Ų123.969%0.69373%0.725SS**  trans-78.8124.8172.952.30000109.4L44L44-T46 VanDerWaalsContact C-N 3.3Å; L44-T46 PolarHBondContact O-N 2.99Å
47S51.7Low52.9Low102 Ų102119.3 Ų119.371%0.71372%0.723SS**  trans-32.6150.4178.4-48.20000116.9L49S47-L49 PolarHBondContact O-N 3.48Å
48P51.9Low52.9Low125 Ų125116.4 Ų116.481%0.81272%0.724SS**SBendtrans-85.376-16735.9-35.9000112.2
49L50.7Low53.1Low165 Ų165116.3 Ų116.386%0.86472%0.723SS**  trans-147.139.2172.1-70.2-179.2000115S47S47-L49 PolarHBondContact O-N 3.48Å
50T54.5Low53.8Low128 Ų128115.7 Ų115.779%0.78572%0.72SS**  trans-122.9120.7172.622.70000112.3
51P50.3Low54.7Low121 Ų121119.3 Ų119.379%0.78673%0.73SS**  trans-76.7132.4-179.930.8-31.3000111
52A49.1Very low55.3Low86 Ų86116.3 Ų116.371%0.71173%0.733SS**  trans53.195.7142.400000118.3V54A52-V54 PolarHBondContact O-N 3.4Å; A52-V54 VanDerWaalsContact O-N 3.17Å
53L54.7Low55.7Low153 Ų153116.8 Ų116.880%0.80172%0.722SS**  3.597.2128.3-170.373000115.7T55L53-T55 WeakPolarHBondContact CD1-OG1 3.37Å
54V55.6Low56.7Low136 Ų136115 Ų11582%0.82471%0.709SS**  trans-111.783.8151.4162.60000107.9A52 G56A52-V54 PolarHBondContact O-N 3.4Å; A52-V54 VanDerWaalsContact O-N 3.17Å; V54-G56 PolarHBondContact O-N 2.76Å; V54-G56 VanDerWaalsContact O-N 3.16Å
55T50.4Low57.3Low99 Ų99114.6 Ų114.661%0.60770%0.701SS**  trans-83.463.5155.86.50000108.8L53 G57 K65L53-T55 WeakPolarHBondContact CD1-OG1 3.37Å; T55-G57 PolarHBondContact O-N 3.08Å; T55-G57 VanDerWaalsContact O-N 3.15Å; T55-K65 PolarHBondContact O-NZ 3.11Å
56G55.3Low58Low65 Ų65119.2 Ų119.267%0.6770%0.703SS**  trans-83.142.8175.700000113V54 G58V54-G56 PolarHBondContact O-N 2.76Å; V54-G56 VanDerWaalsContact O-N 3.16Å; G56-G58 PolarHBondContact O-N 3.14Å
57G58.3Low58.4Low51 Ų51117.8 Ų117.853%0.52669%0.688SS.*  trans-73.5119.6177.600000112.5T55 K65T55-G57 PolarHBondContact O-N 3.08Å; T55-G57 VanDerWaalsContact O-N 3.15Å; G57-K65 VanDerWaalsContact O-CE 3.27Å; G57-K65 WeakPolarHBondContact O-CE 3.43Å
58G61.3Low59Low65 Ų65114.4 Ų114.467%0.6767%0.666SS**SBendtrans8247145.600000117.9G56G56-G58 PolarHBondContact O-N 3.14Å
59G58.9Low59.6Low46 Ų46111.3 Ų111.347%0.47465%0.651SS.*  trans-142.7124.6168.100000110.7K61G59-K61 PolarHBondContact O-N 3.12Å
60R66.4Low60.3Low199 Ų199105.5 Ų105.575%0.75163%0.627SS**  trans-55.7139.7164.1-62-178.5-168-136.4-0.4107.3G62 R63R60-G62 PolarHBondContact O-N 3.4Å; R60-R63 PolarHBondContact O-N 2.8Å
61K66.1Low60.9Low221 Ų221104.9 Ų104.996%0.96162%0.619SS**THydrogen-bonded Turntrans-44.7112.3-178.7-170171.6-1791780110.1G59G59-K61 PolarHBondContact O-N 3.12Å
62G66.5Low61.7Low75 Ų75101.9 Ų101.977%0.77360%0.599SS**THydrogen-bonded Turntrans102.9-8.5-178.800000117.1R60R60-G62 PolarHBondContact O-N 3.4Å
63R61.2Low62.6Low131 Ų131103.9 Ų103.949%0.49460%0.597SS.*  trans-95.3122.3171.1-71.4-171-170.3162.73.2110.8R60 E67R60-R63 PolarHBondContact O-N 2.8Å; R63-E67 HydrophobicContact CB-CB 4.49Å
64T70.6Confident63.2Low74 Ų74105.1 Ų105.145%0.45459%0.592SS.*  trans-62.4147.6170.461.70000109.8R66 E67 A68T64-R66 PolarHBondContact O-N 2.96Å; T64-E67 WeakPolarHBondContact O-CB 3.39Å; T64-E67 PolarHBondContact O-N 3.19Å; T64-E67 WeakPolarHBondContact OG1-CG 3.36Å; T64-E67 PolarHBondContact OG1-N 3Å; T64-E67 PolarHBondContact OG1-OE1 2.85Å; T64-A68 PolarHBondContact O-N 2.79Å
65K65.3Low63.7Low130 Ų130105 Ų10557%0.56559%0.593SS**Hα-helixtrans-53.2-28.8174.8-68.6177.8179.5175.90111.6T55 G57 A68 A69T55-K65 PolarHBondContact O-NZ 3.11Å; G57-K65 VanDerWaalsContact O-CE 3.27Å; G57-K65 WeakPolarHBondContact O-CE 3.43Å; K65-A68 PolarHBondContact O-N 2.95Å; K65-A69 WeakPolarHBondContact O-CB 3.29Å; K65-A69 PolarHBondContact O-N 3.25Å
66R65.3Low64.2Low219 Ų219102.8 Ų102.883%0.82658%0.582SS**Hα-helixtrans-64.6-46.7173.1-172.5177.6-177.9176.70.9112.9T64 A68 A69 A70T64-R66 PolarHBondContact O-N 2.96Å; R66-A68 VanDerWaalsContact C-N 3.32Å; R66-A69 PolarHBondContact O-N 3.4Å; R66-A70 WeakPolarHBondContact O-CB 3.29Å; R66-A70 PolarHBondContact O-N 3.02Å
67E62.2Low64.5Low83 Ų83104.7 Ų104.739%0.38858%0.583SS.*Hα-helixtrans-65.4-36.3174.7-75.9160.5-127.300112.2R63 T64 A70 N71R63-E67 HydrophobicContact CB-CB 4.49Å; T64-E67 WeakPolarHBondContact O-CB 3.39Å; T64-E67 PolarHBondContact O-N 3.19Å; T64-E67 WeakPolarHBondContact OG1-CG 3.36Å; T64-E67 PolarHBondContact OG1-N 3Å; T64-E67 PolarHBondContact OG1-OE1 2.85Å; E67-A70 PolarHBondContact O-N 3.47Å; E67-N71 WeakPolarHBondContact O-CB 3.31Å; E67-N71 PolarHBondContact O-N 2.86Å; E67-N71 PolarHBondContact O-ND2 3.14Å
68A63.8Low65.4Low30 Ų30104 Ų10425%0.24858%0.575CS.*Hα-helixtrans-64.8-46.4176.200000111.2T64 K65 R66 A70 N71 T72T64-A68 PolarHBondContact O-N 2.79Å; K65-A68 PolarHBondContact O-N 2.95Å; R66-A68 VanDerWaalsContact C-N 3.32Å; A68-A70 PolarHBondContact O-N 3.48Å; A68-N71 CarbonylContact O-C 3.26Å; A68-N71 VanDerWaalsContact O-C 3.26Å; A68-N71 PolarHBondContact O-N 2.75Å; A68-T72 WeakPolarHBondContact O-CG2 3.39Å; A68-T72 PolarHBondContact O-N 3.26Å; A68-T72 VanDerWaalsContact O-N 3.14Å
69A65.2Low66.4Low60 Ų60101.3 Ų101.350%0.49655%0.548SS..Hα-helixtrans-59.7-43.6175.200000112.2K65 R66 N71 T72K65-A69 WeakPolarHBondContact O-CB 3.29Å; K65-A69 PolarHBondContact O-N 3.25Å; R66-A69 PolarHBondContact O-N 3.4Å; A69-N71 VanDerWaalsContact C-N 3.29Å; A69-N71 PolarHBondContact O-N 3.3Å; A69-T72 PolarHBondContact O-N 2.71Å; A69-T72 PolarHBondContact O-OG1 2.63Å
70A66.3Low67.7Low44 Ų44104.2 Ų104.236%0.36455%0.549SS..Hα-helixtrans-66.8-28.4177.500000113.2R66 E67 A68 R82R66-A70 WeakPolarHBondContact O-CB 3.29Å; R66-A70 PolarHBondContact O-N 3.02Å; E67-A70 PolarHBondContact O-N 3.47Å; A68-A70 PolarHBondContact O-N 3.48Å; A70-R82 PolarHBondContact O-NH1 2.86Å; A70-R82 PolarHBondContact O-NH2 2.98Å
71N66.3Low68.7Low114 Ų114100.7 Ų100.761%0.6154%0.541SS*.THydrogen-bonded Turntrans-103.531176.2-69-75.8000112.5E67 A68 A69E67-N71 WeakPolarHBondContact O-CB 3.31Å; E67-N71 PolarHBondContact O-N 2.86Å; E67-N71 PolarHBondContact O-ND2 3.14Å; A68-N71 CarbonylContact O-C 3.26Å; A68-N71 VanDerWaalsContact O-C 3.26Å; A68-N71 PolarHBondContact O-N 2.75Å; A69-N71 VanDerWaalsContact C-N 3.29Å; A69-N71 PolarHBondContact O-N 3.3Å
72T67.9Low69.8Low59 Ų5996.1 Ų96.136%0.36252%0.517SS..  trans-77.3133.5171.847.30000110.2A68 A69 R74A68-T72 WeakPolarHBondContact O-CG2 3.39Å; A68-T72 PolarHBondContact O-N 3.26Å; A68-T72 VanDerWaalsContact O-N 3.14Å; A69-T72 PolarHBondContact O-N 2.71Å; A69-T72 PolarHBondContact O-OG1 2.63Å; T72-R74 PolarHBondContact O-N 2.89Å
73N66.1Low70.8Confident127 Ų12796.5 Ų96.568%0.67950%0.498SS*.  trans-72.248.8166.9-73.1-60.8000110.6K83N73-K83 VanDerWaalsContact OD1-CD 3.29Å; N73-K83 WeakPolarHBondContact OD1-CD 3.37Å; N73-K83 WeakPolarHBondContact OD1-CE 3.35Å; N73-K83 PolarHBondContact OD1-NZ 2.68Å
74R67.6Low72.2Confident180 Ų18094.8 Ų94.868%0.67950%0.498SS*.  trans-81.1139.3177.4-135.8143.1-170.8177.70.3108.4T72 S76T72-R74 PolarHBondContact O-N 2.89Å; R74-S76 PolarHBondContact O-N 2.86Å
75P67.2Low73.1Confident133 Ų13395 Ų9586%0.86450%0.499SS*.SBendtrans-74.856.1173.134-35.7000109.6
76S60.9Low74.4Confident53 Ų5392 Ų9237%0.37149%0.491SS..  trans-103.7142166.666.70000108R74 G78 G79 H80R74-S76 PolarHBondContact O-N 2.86Å; S76-G78 VanDerWaalsContact C-N 3.34Å; S76-G78 PolarHBondContact O-N 3.3Å; S76-G79 PolarHBondContact O-N 3.04Å; S76-H80 PolarHBondContact O-N 3.45Å; S76-H80 VanDerWaalsContact O-N 3.08Å
77P62.3Low75.8Confident105 Ų10587.3 Ų87.368%0.68248%0.477SS*.Hα-helixtrans-54.3-47.3-169.917-30.4000112.6G79 H80 E81P77-G79 VanDerWaalsContact C-N 3.33Å; P77-G79 PolarHBondContact O-N 3Å; P77-H80 PolarHBondContact O-N 2.81Å; P77-E81 PolarHBondContact O-N 3.28Å
78G76.4Confident77.3Confident35 Ų3588.3 Ų88.336%0.36149%0.485SS..Hα-helixtrans-71-20.4178.900000115.3S76 R82S76-G78 VanDerWaalsContact C-N 3.34Å; S76-G78 PolarHBondContact O-N 3.3Å; G78-R82 WeakPolarHBondContact O-CG 3.12Å; G78-R82 PolarHBondContact O-NE 3.44Å
79G82.7Confident78.8Confident10 Ų1091.1 Ų91.110%0.10349%0.493CS..Hα-helixtrans-77-38.7172.300000112.1S76 P77 K83S76-G79 PolarHBondContact O-N 3.04Å; P77-G79 VanDerWaalsContact C-N 3.33Å; P77-G79 PolarHBondContact O-N 3Å; G79-K83 PolarHBondContact O-N 3.46Å
80H84.9Confident80.2Confident107 Ų10792.1 Ų92.150%0.49549%0.49SS..Hα-helixtrans-64.8-48-179.9-171.778.3000112S76 P77 K83 L84S76-H80 PolarHBondContact O-N 3.45Å; S76-H80 VanDerWaalsContact O-N 3.08Å; P77-H80 PolarHBondContact O-N 2.81Å; H80-K83 WeakPolarHBondContact O-CB 3.46Å; H80-K83 PolarHBondContact O-N 2.75Å; H80-L84 PolarHBondContact O-N 2.68Å
81E88.2Confident81.5Confident124 Ų12493.7 Ų93.758%0.57950%0.498SS*.Hα-helixtrans-60.9-47.9178.8-67.6168.8-179.300112.2P77 K83 L84 V85P77-E81 PolarHBondContact O-N 3.28Å; E81-K83 PolarHBondContact O-N 2.95Å; E81-L84 PolarHBondContact O-N 2.85Å; E81-L84 VanDerWaalsContact O-N 3.07Å; E81-V85 WeakPolarHBondContact O-CG2 3.04Å; E81-V85 PolarHBondContact O-N 3.05Å
82R88.4Confident82.8Confident125 Ų12592.9 Ų92.947%0.47249%0.491SS..Hα-helixtrans-57.2-37.6176.4-74.4-177.2-68.7147.63.6112A70 G78 T86A70-R82 PolarHBondContact O-NH1 2.86Å; A70-R82 PolarHBondContact O-NH2 2.98Å; G78-R82 WeakPolarHBondContact O-CG 3.12Å; G78-R82 PolarHBondContact O-NE 3.44Å; R82-T86 VanDerWaalsContact O-CB 3.29Å; R82-T86 WeakPolarHBondContact O-CB 3.49Å; R82-T86 PolarHBondContact O-N 2.9Å; R82-T86 PolarHBondContact O-OG1 3.07Å
83K88.3Confident84Confident83 Ų8398 Ų9836%0.36150%0.503SS..Hα-helixtrans-66.8-43.2175.9-177.9-178.9-178.5173.70112N73 G79 H80 E81 T86 K87N73-K83 VanDerWaalsContact OD1-CD 3.29Å; N73-K83 WeakPolarHBondContact OD1-CD 3.37Å; N73-K83 WeakPolarHBondContact OD1-CE 3.35Å; N73-K83 PolarHBondContact OD1-NZ 2.68Å; G79-K83 PolarHBondContact O-N 3.46Å; H80-K83 WeakPolarHBondContact O-CB 3.46Å; H80-K83 PolarHBondContact O-N 2.75Å; E81-K83 PolarHBondContact O-N 2.95Å; K83-T86 PolarHBondContact O-N 2.95Å; K83-K87 WeakPolarHBondContact O-CB 3.34Å; K83-K87 WeakPolarHBondContact O-CG 3.46Å; K83-K87 PolarHBondContact O-N 2.89Å
84L89.6Confident85.3Confident95 Ų95100 Ų10050%0.49751%0.506SS..Hα-helixtrans-61.9-49.1177-68.9178.5000111.1H80 E81 T86 K87 L88H80-L84 PolarHBondContact O-N 2.68Å; E81-L84 PolarHBondContact O-N 2.85Å; E81-L84 VanDerWaalsContact O-N 3.07Å; L84-T86 VanDerWaalsContact C-N 3.34Å; L84-T86 PolarHBondContact O-N 2.98Å; L84-K87 PolarHBondContact O-N 3.33Å; L84-L88 PolarHBondContact O-N 2.67Å
85V90.8Very high86.4Confident80 Ų8098.2 Ų98.249%0.48550%0.503SS..Hα-helixtrans-58.9-45.9177.9174.40000111.2E81 K87 L88 Q89E81-V85 WeakPolarHBondContact O-CG2 3.04Å; E81-V85 PolarHBondContact O-N 3.05Å; V85-K87 PolarHBondContact O-N 2.89Å; V85-L88 PolarHBondContact O-N 2.97Å; V85-Q89 WeakPolarHBondContact O-CG 3.22Å; V85-Q89 PolarHBondContact O-N 2.9Å
86T92.2Very high87.4Confident65 Ų65100.8 Ų100.840%0.39950%0.495SS..Hα-helixtrans-64.4-41.3179.8-58.50000112.1R82 K83 L84 L88 Q89 N90R82-T86 VanDerWaalsContact O-CB 3.29Å; R82-T86 WeakPolarHBondContact O-CB 3.49Å; R82-T86 PolarHBondContact O-N 2.9Å; R82-T86 PolarHBondContact O-OG1 3.07Å; K83-T86 PolarHBondContact O-N 2.95Å; L84-T86 VanDerWaalsContact C-N 3.34Å; L84-T86 PolarHBondContact O-N 2.98Å; T86-L88 VanDerWaalsContact C-N 3.34Å; T86-L88 PolarHBondContact O-N 3.18Å; T86-Q89 PolarHBondContact O-N 3.31Å; T86-N90 WeakPolarHBondContact O-CB 3.33Å; T86-N90 VanDerWaalsContact O-CG 3.23Å; T86-N90 PolarHBondContact O-N 3.36Å; T86-N90 PolarHBondContact O-ND2 3.43Å
87K93.8Very high88.5Confident121 Ų121100.5 Ų100.553%0.52650%0.501SS..Hα-helixtrans-62.8-40.8176.1-81.1-175.6173.3-169.90112K83 L84 V85 S91K83-K87 WeakPolarHBondContact O-CB 3.34Å; K83-K87 WeakPolarHBondContact O-CG 3.46Å; K83-K87 PolarHBondContact O-N 2.89Å; L84-K87 PolarHBondContact O-N 3.33Å; V85-K87 PolarHBondContact O-N 2.89Å; K87-S91 WeakPolarHBondContact O-CB 3.35Å; K87-S91 PolarHBondContact O-N 2.93Å; K87-S91 PolarHBondContact O-OG 2.67Å
88L94.7Very high89.1Confident105 Ų10599.5 Ų99.555%0.5550%0.502SS..Hα-helixtrans-60.8-54.6176.6178.362.5000110.5L84 V85 T86 N90 S91 E92L84-L88 PolarHBondContact O-N 2.67Å; V85-L88 PolarHBondContact O-N 2.97Å; T86-L88 VanDerWaalsContact C-N 3.34Å; T86-L88 PolarHBondContact O-N 3.18Å; L88-N90 VanDerWaalsContact C-N 3.31Å; L88-N90 PolarHBondContact O-N 2.98Å; L88-S91 WeakPolarHBondContact O-CB 3.33Å; L88-S91 PolarHBondContact O-N 3.15Å; L88-S91 VanDerWaalsContact O-N 3.09Å; L88-E92 HydrophobicContact CD1-CG 4.47Å; L88-E92 WeakPolarHBondContact O-CG 3.28Å; L88-E92 PolarHBondContact O-N 3.36Å
89Q94.7Very high88.6Confident89 Ų89107.7 Ų107.742%0.41652%0.522SS..Hα-helixtrans-57.5-41.8179.5-70.2179.3-9.600112.7V85 T86 E92 R93V85-Q89 WeakPolarHBondContact O-CG 3.22Å; V85-Q89 PolarHBondContact O-N 2.9Å; T86-Q89 PolarHBondContact O-N 3.31Å; Q89-E92 PolarHBondContact O-N 3.08Å; Q89-R93 WeakPolarHBondContact O-CB 3.03Å; Q89-R93 VanDerWaalsContact O-CG 3.26Å; Q89-R93 WeakPolarHBondContact O-CG 3.01Å; Q89-R93 PolarHBondContact O-N 3.1Å
90N94.4Very high87.4Confident81 Ų81120.6 Ų120.643%0.43357%0.567SS.*Hα-helixtrans-66.4-40.1177.3-73.3-24.2000112.3T86 L88 R93 K94T86-N90 WeakPolarHBondContact O-CB 3.33Å; T86-N90 VanDerWaalsContact O-CG 3.23Å; T86-N90 PolarHBondContact O-N 3.36Å; T86-N90 PolarHBondContact O-ND2 3.43Å; L88-N90 VanDerWaalsContact C-N 3.31Å; L88-N90 PolarHBondContact O-N 2.98Å; N90-R93 PolarHBondContact O-N 3.43Å; N90-K94 VanDerWaalsContact O-CB 3.31Å; N90-K94 WeakPolarHBondContact O-CB 3.49Å; N90-K94 PolarHBondContact O-N 3.1Å
91S93.8Very high87.5Confident76 Ų76121.3 Ų121.353%0.53157%0.571SS.*Hα-helixtrans-63.6-42.6176.3-58.80000111.2K87 L88 K94 K95K87-S91 WeakPolarHBondContact O-CB 3.35Å; K87-S91 PolarHBondContact O-N 2.93Å; K87-S91 PolarHBondContact O-OG 2.67Å; L88-S91 WeakPolarHBondContact O-CB 3.33Å; L88-S91 PolarHBondContact O-N 3.15Å; L88-S91 VanDerWaalsContact O-N 3.09Å; S91-K94 PolarHBondContact O-N 3.16Å; S91-K95 WeakPolarHBondContact O-CB 3.36Å; S91-K95 PolarHBondContact O-N 3.27Å
92E94.1Very high87.5Confident98 Ų98121.2 Ų121.246%0.45857%0.57SS.*Hα-helixtrans-64.4-45.5175.5-70.9-174.9165.900112.5L88 Q89 K94 K95 R96L88-E92 HydrophobicContact CD1-CG 4.47Å; L88-E92 WeakPolarHBondContact O-CG 3.28Å; L88-E92 PolarHBondContact O-N 3.36Å; Q89-E92 PolarHBondContact O-N 3.08Å; E92-K94 VanDerWaalsContact C-N 3.33Å; E92-K94 PolarHBondContact O-N 3.37Å; E92-K95 PolarHBondContact O-N 3.04Å; E92-R96 WeakPolarHBondContact O-CG 3.27Å; E92-R96 PolarHBondContact O-N 3.31Å
93R93.3Very high87.4Confident166 Ų166120.9 Ų120.963%0.62658%0.576SS**Hα-helixtrans-60.3-43.6175.5-73.8172.1-178.7177.20.5111.3Q89 N90 R96 G97Q89-R93 WeakPolarHBondContact O-CB 3.03Å; Q89-R93 VanDerWaalsContact O-CG 3.26Å; Q89-R93 WeakPolarHBondContact O-CG 3.01Å; Q89-R93 PolarHBondContact O-N 3.1Å; N90-R93 PolarHBondContact O-N 3.43Å; R93-R96 PolarHBondContact O-N 3.17Å; R93-G97 PolarHBondContact O-N 3.01Å
94K92.4Very high87.4Confident168 Ų168123.2 Ų123.273%0.7359%0.589SS**Hα-helixtrans-63.9-42.3176-171.9175.5-179.7-179.80111.6N90 S91 E92 R96 G97 A98N90-K94 VanDerWaalsContact O-CB 3.31Å; N90-K94 WeakPolarHBondContact O-CB 3.49Å; N90-K94 PolarHBondContact O-N 3.1Å; S91-K94 PolarHBondContact O-N 3.16Å; E92-K94 VanDerWaalsContact C-N 3.33Å; E92-K94 PolarHBondContact O-N 3.37Å; K94-R96 VanDerWaalsContact C-N 3.34Å; K94-R96 PolarHBondContact O-N 2.98Å; K94-G97 PolarHBondContact O-N 3.35Å; K94-A98 VanDerWaalsContact O-CB 3.31Å; K94-A98 WeakPolarHBondContact O-CB 3.14Å; K94-A98 PolarHBondContact O-N 2.8Å
95K92.3Very high87.3Confident143 Ų143124.9 Ų124.962%0.62259%0.594SS**Hα-helixtrans-63.3-37.6175.3-174.7176.7-178.7178.10112.3S91 E92 R99S91-K95 WeakPolarHBondContact O-CB 3.36Å; S91-K95 PolarHBondContact O-N 3.27Å; E92-K95 PolarHBondContact O-N 3.04Å; K95-R99 WeakPolarHBondContact O-CD 3.45Å; K95-R99 VanDerWaalsContact O-CG 3.23Å; K95-R99 WeakPolarHBondContact O-CG 3.12Å; K95-R99 PolarHBondContact O-N 3.31Å
96R88.1Confident87Confident187 Ų187127.9 Ų127.971%0.70660%0.602SS**Hα-helixtrans-71.2-41.4175-71.3176-176.1-127.33.9112.1E92 R93 K94 R99E92-R96 WeakPolarHBondContact O-CG 3.27Å; E92-R96 PolarHBondContact O-N 3.31Å; R93-R96 PolarHBondContact O-N 3.17Å; K94-R96 VanDerWaalsContact C-N 3.34Å; K94-R96 PolarHBondContact O-N 2.98Å; R96-R99 PolarHBondContact O-N 2.93Å
97G84Confident86.7Confident48 Ų48132.4 Ų132.450%0.49562%0.616SS.*Hα-helixtrans-68.5-33.9178.100000113.6R93 K94 R99R93-G97 PolarHBondContact O-N 3.01Å; K94-G97 PolarHBondContact O-N 3.35Å; G97-R99 VanDerWaalsContact C-N 3.29Å; G97-R99 PolarHBondContact O-N 3Å
98A73.2Confident86.1Confident83 Ų83133.3 Ų133.369%0.68662%0.623SS**THydrogen-bonded Turntrans-78.4-9.9176.300000114.2K94K94-A98 VanDerWaalsContact O-CB 3.31Å; K94-A98 WeakPolarHBondContact O-CB 3.14Å; K94-A98 PolarHBondContact O-N 2.8Å
99R67.6Low85.4Confident207 Ų207135.7 Ų135.778%0.78163%0.629SS**THydrogen-bonded Turntrans-98.1-1.4175.7-72.6176107.9-174.55.3112.8K95 R96 G97K95-R99 WeakPolarHBondContact O-CD 3.45Å; K95-R99 VanDerWaalsContact O-CG 3.23Å; K95-R99 WeakPolarHBondContact O-CG 3.12Å; K95-R99 PolarHBondContact O-N 3.31Å; R96-R99 PolarHBondContact O-N 2.93Å; G97-R99 VanDerWaalsContact C-N 3.29Å; G97-R99 PolarHBondContact O-N 3Å
100R56.9Low84.6Confident282 Ų282139.9 Ų139.9100%1.06465%0.648SS**  trans-100.30170.4-77-175.8164.2-164.8-5.2108.5

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