A0A5K4F6B4_SCHMA Loading...

Serine/threonine-protein kinase DDB_G0282963

AlphaFold DB , UniProt , Accession A0A5K4F6B4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 610 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
1M50.1Low63.5Low206 Ų206129.1 Ų129.1100%1.01563%0.628SS**  0-17.80-85.5165.2161.100113.6N3 K4M1-N3 VanDerWaalsContact C-N 3.33Å; M1-N3 PolarHBondContact O-N 3.5Å; M1-N3 VanDerWaalsContact O-N 3.07Å; M1-K4 PolarHBondContact O-N 3.27Å
2N51.2Low64.8Low119 Ų119126.3 Ų126.364%0.63662%0.616SS**THydrogen-bonded Turntrans-52.5-38-159.5-50.724.9000115K4 I5 N6N2-K4 PolarHBondContact O-N 3.06Å; N2-I5 WeakPolarHBondContact O-CB 3.48Å; N2-I5 PolarHBondContact O-N 3.23Å; N2-N6 PolarHBondContact O-N 3.32Å
3N53Low65.6Low142 Ų142125 Ų12576%0.75961%0.608SS**Hα-helixtrans-59.7-22.1-180-63.923.3000114.2M1 L7M1-N3 VanDerWaalsContact C-N 3.33Å; M1-N3 PolarHBondContact O-N 3.5Å; M1-N3 VanDerWaalsContact O-N 3.07Å; N3-L7 PolarHBondContact O-N 3.22Å
4K52.9Low66.6Low174 Ų174124.4 Ų124.476%0.75760%0.601SS**Hα-helixtrans-76.1-29.3172.4-76.5-168173.9-174.20113.3M1 N2 L8M1-K4 PolarHBondContact O-N 3.27Å; N2-K4 PolarHBondContact O-N 3.06Å; K4-L8 PolarHBondContact O-N 3.05Å
5I57.7Low67.4Low97 Ų97124.8 Ų124.850%0.49760%0.604SS.*Hα-helixtrans-72.7-45.4179-60.3174.5000109.5N2 L7 L8 N9N2-I5 WeakPolarHBondContact O-CB 3.48Å; N2-I5 PolarHBondContact O-N 3.23Å; I5-L7 VanDerWaalsContact C-N 3.26Å; I5-L7 PolarHBondContact O-N 3.32Å; I5-L8 WeakPolarHBondContact O-CB 3.37Å; I5-L8 PolarHBondContact O-N 3.5Å; I5-N9 PolarHBondContact O-N 3.14Å
6N64.6Low68.2Low111 Ų111122 Ų12259%0.59459%0.592SS**Hα-helixtrans-57.9-38.6175.5-69.19.2000112.2N2 L8 W10N2-N6 PolarHBondContact O-N 3.32Å; N6-L8 VanDerWaalsContact C-N 3.33Å; N6-L8 PolarHBondContact O-N 3.07Å; N6-W10 VanDerWaalsContact O-CB 3.3Å; N6-W10 WeakPolarHBondContact O-CB 3.49Å; N6-W10 PolarHBondContact O-N 2.9Å
7L70.1Confident68.9Low98 Ų98120.1 Ų120.151%0.51359%0.586SS.*Hα-helixtrans-68.4-30.7176.3-168.169.9000112.8N3 I5 K11N3-L7 PolarHBondContact O-N 3.22Å; I5-L7 VanDerWaalsContact C-N 3.26Å; I5-L7 PolarHBondContact O-N 3.32Å; L7-K11 WeakPolarHBondContact O-CG 3.48Å; L7-K11 PolarHBondContact O-N 3Å
8L73.6Confident69.7Low105 Ų105117.3 Ų117.355%0.5557%0.573SS.*Hα-helixtrans-74.3-49.3175.8-169.668.3000111K4 I5 N6 W10 K11 I12K4-L8 PolarHBondContact O-N 3.05Å; I5-L8 WeakPolarHBondContact O-CB 3.37Å; I5-L8 PolarHBondContact O-N 3.5Å; N6-L8 VanDerWaalsContact C-N 3.33Å; N6-L8 PolarHBondContact O-N 3.07Å; L8-W10 VanDerWaalsContact C-N 3.34Å; L8-W10 PolarHBondContact O-N 3.41Å; L8-K11 WeakPolarHBondContact O-CB 3.4Å; L8-K11 PolarHBondContact O-N 2.92Å; L8-K11 VanDerWaalsContact O-N 3.14Å; L8-I12 HydrophobicContact CG-CD1 4.06Å; L8-I12 WeakPolarHBondContact O-CG1 3.3Å; L8-I12 PolarHBondContact O-N 3.39Å
9N72.4Confident70.2Confident78 Ų78116.4 Ų116.442%0.41757%0.57SS.*Hα-helixtrans-60.3-43.2178.1-7217.4000111.5I5 K11 I12 H13I5-N9 PolarHBondContact O-N 3.14Å; N9-K11 VanDerWaalsContact C-N 3.31Å; N9-K11 PolarHBondContact O-N 2.99Å; N9-I12 PolarHBondContact O-N 3.26Å; N9-I12 VanDerWaalsContact O-N 3.14Å; N9-H13 PolarHBondContact O-CD2 2.96Å; N9-H13 PolarHBondContact O-N 3.3Å
10W74.5Confident70.8Confident167 Ų167115.1 Ų115.163%0.63357%0.565SS**Hα-helixtrans-60.5-40176.2-176.169.7000112.4N6 L8 F14N6-W10 VanDerWaalsContact O-CB 3.3Å; N6-W10 WeakPolarHBondContact O-CB 3.49Å; N6-W10 PolarHBondContact O-N 2.9Å; L8-W10 VanDerWaalsContact C-N 3.34Å; L8-W10 PolarHBondContact O-N 3.41Å; W10-F14 VanDerWaalsContact O-CB 3.31Å; W10-F14 WeakPolarHBondContact O-CB 3.24Å; W10-F14 PolarHBondContact O-N 2.92Å
11K77.9Confident71.2Confident123 Ų123114.1 Ų114.154%0.53556%0.562SS.*Hα-helixtrans-65.6-40.1173-78.4-176174.2-165.70112.8L7 L8 N9 F14 M15L7-K11 WeakPolarHBondContact O-CG 3.48Å; L7-K11 PolarHBondContact O-N 3Å; L8-K11 WeakPolarHBondContact O-CB 3.4Å; L8-K11 PolarHBondContact O-N 2.92Å; L8-K11 VanDerWaalsContact O-N 3.14Å; N9-K11 VanDerWaalsContact C-N 3.31Å; N9-K11 PolarHBondContact O-N 2.99Å; K11-F14 PolarHBondContact O-N 3.39Å; K11-M15 WeakPolarHBondContact O-CB 3.5Å; K11-M15 VanDerWaalsContact O-CG 3.24Å; K11-M15 WeakPolarHBondContact O-CG 3.33Å; K11-M15 PolarHBondContact O-N 2.91Å
12I79.7Confident72.5Confident95 Ų95108.5 Ų108.549%0.48754%0.535SS..Hα-helixtrans-63.1-49.6177.4-68.6165.6000110.1L8 N9 F14 M15 L16L8-I12 HydrophobicContact CG-CD1 4.06Å; L8-I12 WeakPolarHBondContact O-CG1 3.3Å; L8-I12 PolarHBondContact O-N 3.39Å; N9-I12 PolarHBondContact O-N 3.26Å; N9-I12 VanDerWaalsContact O-N 3.14Å; I12-F14 VanDerWaalsContact C-N 3.32Å; I12-F14 PolarHBondContact O-N 3.38Å; I12-M15 PolarHBondContact O-N 2.86Å; I12-L16 WeakPolarHBondContact O-CB 3.31Å; I12-L16 PolarHBondContact O-N 2.97Å
13H75.5Confident73.7Confident110 Ų110107.2 Ų107.251%0.50953%0.528SS..Hα-helixtrans-61.4-37.9175.8-71.1-66.3000112.9N9 L16 N17N9-H13 PolarHBondContact O-CD2 2.96Å; N9-H13 PolarHBondContact O-N 3.3Å; H13-L16 PolarHBondContact O-N 3.14Å; H13-N17 WeakPolarHBondContact O-CB 3.34Å; H13-N17 VanDerWaalsContact O-CG 3.26Å; H13-N17 PolarHBondContact O-N 3.44Å
14F79.8Confident74.9Confident116 Ų116105.2 Ų105.251%0.50952%0.516SS..Hα-helixtrans-65.2-44.1176.7-171.7-102.3000112.3W10 K11 I12 I18W10-F14 VanDerWaalsContact O-CB 3.31Å; W10-F14 WeakPolarHBondContact O-CB 3.24Å; W10-F14 PolarHBondContact O-N 2.92Å; K11-F14 PolarHBondContact O-N 3.39Å; I12-F14 VanDerWaalsContact C-N 3.32Å; I12-F14 PolarHBondContact O-N 3.38Å; F14-I18 HydrophobicContact CD1-CD1 3.81Å; F14-I18 HydrophobicContact CE1-CD1 3.43Å; F14-I18 VanDerWaalsContact CE1-CD1 3.43Å; F14-I18 HydrophobicContact CZ-CD1 3.93Å; F14-I18 WeakPolarHBondContact O-CG1 3.47Å; F14-I18 PolarHBondContact O-N 3.03Å; F14-I18 VanDerWaalsContact O-N 3.09Å
15M78.3Confident75.9Confident131 Ų131101.4 Ų101.465%0.64550%0.503SS*.Hα-helixtrans-67.5-38.8175.8-66-68.1-71.500112K11 I12 I18 L19K11-M15 WeakPolarHBondContact O-CB 3.5Å; K11-M15 VanDerWaalsContact O-CG 3.24Å; K11-M15 WeakPolarHBondContact O-CG 3.33Å; K11-M15 PolarHBondContact O-N 2.91Å; I12-M15 PolarHBondContact O-N 2.86Å; M15-I18 PolarHBondContact O-N 2.98Å; M15-L19 PolarHBondContact O-N 3.35Å
16L80.4Confident76.6Confident80 Ų80103.1 Ų103.142%0.41951%0.509SS..Hα-helixtrans-62.7-45.9175.9-169.674000111.1I12 H13 I18 L19 L20I12-L16 WeakPolarHBondContact O-CB 3.31Å; I12-L16 PolarHBondContact O-N 2.97Å; H13-L16 PolarHBondContact O-N 3.14Å; L16-I18 VanDerWaalsContact C-N 3.34Å; L16-I18 PolarHBondContact O-N 3.2Å; L16-L19 PolarHBondContact O-N 3.09Å; L16-L20 WeakPolarHBondContact O-CB 3.41Å; L16-L20 PolarHBondContact O-N 3.13Å
17N80.2Confident76.7Confident90 Ų90101.5 Ų101.548%0.48151%0.505SS..Hα-helixtrans-62.7-38.5176.4-74.7-11.4000112.3H13 L20 I21H13-N17 WeakPolarHBondContact O-CB 3.34Å; H13-N17 VanDerWaalsContact O-CG 3.26Å; H13-N17 PolarHBondContact O-N 3.44Å; N17-L20 PolarHBondContact O-N 3.44Å; N17-I21 WeakPolarHBondContact O-CB 3.26Å; N17-I21 WeakPolarHBondContact O-CD1 3.25Å; N17-I21 VanDerWaalsContact O-CG1 3.25Å; N17-I21 WeakPolarHBondContact O-CG1 3.48Å; N17-I21 PolarHBondContact O-N 3.46Å
18I82.1Confident76.5Confident70 Ų7099.2 Ų99.236%0.35950%0.498SS..Hα-helixtrans-63.6-43.5173.9-72.9170.8000111F14 M15 L16 L20 I21 L22F14-I18 HydrophobicContact CD1-CD1 3.81Å; F14-I18 HydrophobicContact CE1-CD1 3.43Å; F14-I18 VanDerWaalsContact CE1-CD1 3.43Å; F14-I18 HydrophobicContact CZ-CD1 3.93Å; F14-I18 WeakPolarHBondContact O-CG1 3.47Å; F14-I18 PolarHBondContact O-N 3.03Å; F14-I18 VanDerWaalsContact O-N 3.09Å; M15-I18 PolarHBondContact O-N 2.98Å; L16-I18 VanDerWaalsContact C-N 3.34Å; L16-I18 PolarHBondContact O-N 3.2Å; I18-L20 VanDerWaalsContact C-N 3.34Å; I18-L20 PolarHBondContact O-N 3.35Å; I18-I21 PolarHBondContact O-N 3.48Å; I18-L22 HydrophobicContact CG2-CD1 4.03Å; I18-L22 WeakPolarHBondContact O-CG 3.39Å; I18-L22 PolarHBondContact O-N 2.95Å
19L80.8Confident75.8Confident100 Ų10096.8 Ų96.852%0.52449%0.493SS..Hα-helixtrans-62.4-41.3176.2-176.463.5000111.7M15 L16 L22 L23M15-L19 PolarHBondContact O-N 3.35Å; L16-L19 PolarHBondContact O-N 3.09Å; L19-L22 PolarHBondContact O-N 3.38Å; L19-L23 HydrophobicContact CG-CD1 4.31Å; L19-L23 WeakPolarHBondContact O-CG 3.27Å; L19-L23 PolarHBondContact O-N 3.31Å
20L80.4Confident75Confident89 Ų8998.9 Ų98.947%0.46650%0.503SS..Hα-helixtrans-63.5-42.9176.3-124.9159000111.9L16 N17 I18 L23 I24L16-L20 WeakPolarHBondContact O-CB 3.41Å; L16-L20 PolarHBondContact O-N 3.13Å; N17-L20 PolarHBondContact O-N 3.44Å; I18-L20 VanDerWaalsContact C-N 3.34Å; I18-L20 PolarHBondContact O-N 3.35Å; L20-L23 PolarHBondContact O-N 2.93Å; L20-I24 HydrophobicContact CD2-CD1 3.92Å; L20-I24 HydrophobicContact CD2-CG1 4.4Å; L20-I24 WeakPolarHBondContact O-CD1 3.25Å; L20-I24 VanDerWaalsContact O-CG1 3.25Å; L20-I24 WeakPolarHBondContact O-CG1 3.45Å; L20-I24 PolarHBondContact O-N 2.89Å
21I80.2Confident73.9Confident96 Ų9694.2 Ų94.249%0.49249%0.49SS..Hα-helixtrans-63-42.4174.4-70.3163.1000111N17 I18 I24 I25N17-I21 WeakPolarHBondContact O-CB 3.26Å; N17-I21 WeakPolarHBondContact O-CD1 3.25Å; N17-I21 VanDerWaalsContact O-CG1 3.25Å; N17-I21 WeakPolarHBondContact O-CG1 3.48Å; N17-I21 PolarHBondContact O-N 3.46Å; I18-I21 PolarHBondContact O-N 3.48Å; I21-I24 PolarHBondContact O-N 3.39Å; I21-I25 HydrophobicContact CG2-CD1 3.8Å; I21-I25 VanDerWaalsContact O-CG1 3.26Å; I21-I25 WeakPolarHBondContact O-CG1 3.49Å; I21-I25 PolarHBondContact O-N 3.41Å
22L76.6Confident72.5Confident87 Ų8794.4 Ų94.446%0.45550%0.497SS..Hα-helixtrans-64.6-40.4176.6-71.8169.6000112.3I18 L19 I25 Q26I18-L22 HydrophobicContact CG2-CD1 4.03Å; I18-L22 WeakPolarHBondContact O-CG 3.39Å; I18-L22 PolarHBondContact O-N 2.95Å; L19-L22 PolarHBondContact O-N 3.38Å; L22-I25 PolarHBondContact O-N 2.92Å; L22-Q26 PolarHBondContact O-N 3.13Å
23L77.8Confident70.7Confident92 Ų9297.7 Ų97.748%0.48251%0.507SS..Hα-helixtrans-62.6-44.6173.2-75.9166.9000111.7L19 L20 I25 Q26 C27L19-L23 HydrophobicContact CG-CD1 4.31Å; L19-L23 WeakPolarHBondContact O-CG 3.27Å; L19-L23 PolarHBondContact O-N 3.31Å; L20-L23 PolarHBondContact O-N 2.93Å; L23-I25 VanDerWaalsContact C-N 3.31Å; L23-I25 PolarHBondContact O-N 2.92Å; L23-Q26 PolarHBondContact O-N 2.91Å; L23-C27 WeakPolarHBondContact O-CB 3.39Å; L23-C27 PolarHBondContact O-N 2.91Å
24I77.2Confident69Low100 Ų10096.6 Ų96.651%0.51350%0.504SS..Hα-helixtrans-61.2-39.9175.3-69.7163000111.1L20 I21 S28L20-I24 HydrophobicContact CD2-CD1 3.92Å; L20-I24 HydrophobicContact CD2-CG1 4.4Å; L20-I24 WeakPolarHBondContact O-CD1 3.25Å; L20-I24 VanDerWaalsContact O-CG1 3.25Å; L20-I24 WeakPolarHBondContact O-CG1 3.45Å; L20-I24 PolarHBondContact O-N 2.89Å; I21-I24 PolarHBondContact O-N 3.39Å; I24-S28 WeakPolarHBondContact O-CB 3.43Å; I24-S28 PolarHBondContact O-N 2.92Å; I24-S28 PolarHBondContact O-OG 3.34Å
25I73.9Confident67.1Low94 Ų9495.9 Ų95.948%0.48251%0.505SS..Hα-helixtrans-65.9-40.7175.2-69.6165.7000111.3I21 L22 L23 S28 A29I21-I25 HydrophobicContact CG2-CD1 3.8Å; I21-I25 VanDerWaalsContact O-CG1 3.26Å; I21-I25 WeakPolarHBondContact O-CG1 3.49Å; I21-I25 PolarHBondContact O-N 3.41Å; L22-I25 PolarHBondContact O-N 2.92Å; L23-I25 VanDerWaalsContact C-N 3.31Å; L23-I25 PolarHBondContact O-N 2.92Å; I25-S28 WeakPolarHBondContact CA-OG 3.28Å; I25-S28 PolarHBondContact O-OG 3.36Å; I25-A29 VanDerWaalsContact O-CB 3.25Å; I25-A29 WeakPolarHBondContact O-CB 3.26Å; I25-A29 PolarHBondContact O-N 3.38Å
26Q72.9Confident65.2Low133 Ų13397.8 Ų97.862%0.62151%0.512SS*.Hα-helixtrans-71.6-38.8177-75.6-177.1-96.800112.8L22 L23 A29 L30L22-Q26 PolarHBondContact O-N 3.13Å; L23-Q26 PolarHBondContact O-N 2.91Å; Q26-A29 PolarHBondContact O-N 3.04Å; Q26-L30 PolarHBondContact O-N 3.42Å
27C66.5Low63.3Low77 Ų7797.8 Ų97.852%0.5251%0.509SS..Hα-helixtrans-64.6-45.2173.1-77.60000111.8L23 A29 L30 L31L23-C27 WeakPolarHBondContact O-CB 3.39Å; L23-C27 PolarHBondContact O-N 2.91Å; C27-A29 VanDerWaalsContact C-N 3.34Å; C27-A29 PolarHBondContact O-N 3.42Å; C27-L30 WeakPolarHBondContact O-CB 3.38Å; C27-L30 PolarHBondContact O-N 3.44Å; C27-L30 VanDerWaalsContact O-N 3.14Å; C27-L31 WeakPolarHBondContact O-CG 3.44Å; C27-L31 PolarHBondContact O-N 3.05Å
28S66.6Low61.4Low51 Ų5195.4 Ų95.436%0.35750%0.5SS..Hα-helixtrans-66-34.6176.351.90000112.5I24 I25 L30 L31 L32I24-S28 WeakPolarHBondContact O-CB 3.43Å; I24-S28 PolarHBondContact O-N 2.92Å; I24-S28 PolarHBondContact O-OG 3.34Å; I25-S28 WeakPolarHBondContact CA-OG 3.28Å; I25-S28 PolarHBondContact O-OG 3.36Å; S28-L30 VanDerWaalsContact C-N 3.32Å; S28-L30 PolarHBondContact O-N 3.29Å; S28-L31 PolarHBondContact O-N 3.04Å; S28-L32 WeakPolarHBondContact O-CB 3.49Å; S28-L32 VanDerWaalsContact O-CG 3.28Å; S28-L32 WeakPolarHBondContact O-CG 3.32Å; S28-L32 PolarHBondContact O-N 2.96Å
29A58.4Low59.6Low53 Ų5399.2 Ų99.244%0.43851%0.509SS..Hα-helixtrans-67.2-27.7171.400000113.8I25 Q26 C27I25-A29 VanDerWaalsContact O-CB 3.25Å; I25-A29 WeakPolarHBondContact O-CB 3.26Å; I25-A29 PolarHBondContact O-N 3.38Å; Q26-A29 PolarHBondContact O-N 3.04Å; C27-A29 VanDerWaalsContact C-N 3.34Å; C27-A29 PolarHBondContact O-N 3.42Å
30L55.2Low58Low122 Ų122101 Ų10164%0.63951%0.513SS*.Hα-helixtrans-75.6-45.6169.4-108.774.7000111.8Q26 C27 S28 L32 K33 M34Q26-L30 PolarHBondContact O-N 3.42Å; C27-L30 WeakPolarHBondContact O-CB 3.38Å; C27-L30 PolarHBondContact O-N 3.44Å; C27-L30 VanDerWaalsContact O-N 3.14Å; S28-L30 VanDerWaalsContact C-N 3.32Å; S28-L30 PolarHBondContact O-N 3.29Å; L30-L32 VanDerWaalsContact C-N 3.29Å; L30-L32 PolarHBondContact O-N 3.1Å; L30-K33 WeakPolarHBondContact O-CA 3.09Å; L30-K33 WeakPolarHBondContact O-CB 3.44Å; L30-K33 PolarHBondContact O-N 3.01Å; L30-M34 WeakPolarHBondContact O-CG 3.05Å; L30-M34 PolarHBondContact O-N 3.48Å
31L52.5Low56.6Low69 Ų69100.4 Ų100.436%0.36151%0.507SS..Hα-helixtrans-59.6-39176.7-75.5162.9000111.8C27 S28 K33 M34 N35C27-L31 WeakPolarHBondContact O-CG 3.44Å; C27-L31 PolarHBondContact O-N 3.05Å; S28-L31 PolarHBondContact O-N 3.04Å; L31-K33 PolarHBondContact O-N 3.36Å; L31-M34 WeakPolarHBondContact O-CB 3.25Å; L31-M34 PolarHBondContact O-N 2.94Å; L31-M34 VanDerWaalsContact O-N 3.08Å; L31-N35 PolarHBondContact O-N 2.85Å
32L47.6Very low55.3Low128 Ų12897.4 Ų97.467%0.6749%0.491SS*.Hα-helixtrans-62.9-26.9173.4-76.3167.6000113.4S28 L30S28-L32 WeakPolarHBondContact O-CB 3.49Å; S28-L32 VanDerWaalsContact O-CG 3.28Å; S28-L32 WeakPolarHBondContact O-CG 3.32Å; S28-L32 PolarHBondContact O-N 2.96Å; L30-L32 VanDerWaalsContact C-N 3.29Å; L30-L32 PolarHBondContact O-N 3.1Å
33K42.2Very low54.1Low163 Ų16398 Ų9871%0.70950%0.495SS*.Hα-helixtrans-81.5-30.1170.2-76.4-174.6169.6-173.20113.3L30 L31 N35L30-K33 WeakPolarHBondContact O-CA 3.09Å; L30-K33 WeakPolarHBondContact O-CB 3.44Å; L30-K33 PolarHBondContact O-N 3.01Å; L31-K33 PolarHBondContact O-N 3.36Å; K33-N35 VanDerWaalsContact C-N 3.27Å
34M39.9Very low53.1Low88 Ų8897.5 Ų97.543%0.43349%0.489SS..Hα-helixtrans-69.5-28.2172.5-64.2-80.5-74.600111.5L30 L31 E36 M579L30-M34 WeakPolarHBondContact O-CG 3.05Å; L30-M34 PolarHBondContact O-N 3.48Å; L31-M34 WeakPolarHBondContact O-CB 3.25Å; L31-M34 PolarHBondContact O-N 2.94Å; L31-M34 VanDerWaalsContact O-N 3.08Å; M34-E36 PolarHBondContact O-N 2.83Å; M34-M579 HydrophobicContact CE-CE 4.31Å; M34-M579 HydrophobicContact CE-SD 3.76Å
35N39.4Very low52.1Low100 Ų10096.8 Ų96.854%0.53549%0.489SS..THydrogen-bonded Turntrans-77.13.9177.7-79.75.2000115L31 K33 K37L31-N35 PolarHBondContact O-N 2.85Å; K33-N35 VanDerWaalsContact C-N 3.27Å; N35-K37 PolarHBondContact O-N 3.06Å
36E37.9Very low51.3Low172 Ų17297.1 Ų97.180%0.80449%0.492SS*.SBendtrans-69.971.8151.9-73.3-167.3125.700108.9M34 S38M34-E36 PolarHBondContact O-N 2.83Å; E36-S38 VanDerWaalsContact C-N 3.29Å; E36-S38 PolarHBondContact O-N 3.21Å
37K42.2Very low50.4Low79 Ų7994.2 Ų94.234%0.34350%0.498SS..  trans-60.684.9-178.6-73.9-174.2178.6-179.70111.6N35 R39 E64N35-K37 PolarHBondContact O-N 3.06Å; K37-R39 PolarHBondContact O-N 2.92Å; K37-E64 WeakPolarHBondContact CE-OE1 3Å; K37-E64 IonicContact NZ-OE1 3.68Å; K37-E64 PolarHBondContact NZ-OE1 2.72Å; K37-E64 IonicContact NZ-OE2 3.85Å; K37-E64 PolarHBondContact NZ-OE2 3.33Å
38S39.3Very low50.4Low41 Ų4194 Ų9429%0.28750%0.498SS..  trans37.737.9151.758.30000118E36 K40 L56E36-S38 VanDerWaalsContact C-N 3.29Å; E36-S38 PolarHBondContact O-N 3.21Å; S38-K40 VanDerWaalsContact C-N 3.33Å; S38-K40 PolarHBondContact O-N 3.46Å; S38-L56 WeakPolarHBondContact O-CD1 3.19Å; S38-L56 WeakPolarHBondContact O-CG 3.46Å
39R43.8Very low50.6Low149 Ų14994.4 Ų94.456%0.56250%0.496SS*.  trans-72.884.6166.2-64.9-174.4-173.1174.64.3110K37K37-R39 PolarHBondContact O-N 2.92Å
40K47.7Very low51.4Low139 Ų13992.5 Ų92.560%0.60448%0.478SS*.  trans-116136.7159.1-44.1174.9-179.7169.90108.8S38 L56S38-K40 VanDerWaalsContact C-N 3.33Å; S38-K40 PolarHBondContact O-N 3.46Å; K40-L56 HydrophobicContact CB-CD1 3.57Å; K40-L56 HydrophobicContact CD-CD1 4.13Å; K40-L56 HydrophobicContact CG-CD1 3.84Å
41F50.9Low52.7Low76 Ų7687.4 Ų87.433%0.33345%0.451SS..  trans-96.7121.6178.9-51.3-68.3000109.4P102 E103F41-P102 HydrophobicContact CD1-CB 3.67Å; F41-P102 HydrophobicContact CD1-CG 4.21Å; F41-P102 HydrophobicContact CE1-CB 3.78Å; F41-P102 HydrophobicContact CE1-CG 4.31Å; F41-P102 HydrophobicContact CG-CB 4.23Å; F41-P102 HydrophobicContact CG-CG 4.31Å; F41-P102 HydrophobicContact CZ-CB 4.43Å; F41-E103 HydrophobicContact CE2-CG 3.97Å; F41-E103 HydrophobicContact CZ-CG 3.64Å
42I52.3Low54.1Low32 Ų3284.2 Ų84.216%0.16443%0.434CS..  trans-94.791.7167.5-61.3176000106.7K44 T144I42-K44 HydrophobicContact CG2-CD 4.02Å; I42-K44 HydrophobicContact CG2-CG 4Å; I42-K44 PolarHBondContact O-N 3.03Å; I42-K44 VanDerWaalsContact O-N 3.12Å; I42-T144 HydrophobicContact CD1-CG2 3.78Å
43N52.1Low55.9Low101 Ų10178.2 Ų78.254%0.5440%0.403SS..  trans-82.187.5175.7-173.4-2.8000109.8T45 M50N43-T45 VanDerWaalsContact OD1-CG2 3.25Å; N43-T45 WeakPolarHBondContact OD1-CG2 3.42Å; N43-M50 VanDerWaalsContact OD1-CB 3.3Å; N43-M50 WeakPolarHBondContact OD1-CB 3.42Å
44K57.1Low57.9Low80 Ų8070.8 Ų70.835%0.34837%0.371SS..  trans-93.2111.1163.9-76.6171-174.91600108.4I42 M50 E51 D145 D146I42-K44 HydrophobicContact CG2-CD 4.02Å; I42-K44 HydrophobicContact CG2-CG 4Å; I42-K44 PolarHBondContact O-N 3.03Å; I42-K44 VanDerWaalsContact O-N 3.12Å; K44-M50 WeakPolarHBondContact O-CA 3.38Å; K44-E51 HydrophobicContact CB-CB 4.29Å; K44-E51 WeakPolarHBondContact CD-OE2 3.42Å; K44-E51 PolarHBondContact O-N 2.82Å; K44-E51 VanDerWaalsContact O-N 3.1Å; K44-D145 PolarHBondContact NZ-O 2.92Å; K44-D146 VanDerWaalsContact CE-OD1 3.23Å; K44-D146 WeakPolarHBondContact CE-OD1 3.44Å; K44-D146 IonicContact NZ-OD1 3.48Å; K44-D146 PolarHBondContact NZ-OD1 3.45Å
45T56.1Low60.1Low86 Ų8667 Ų6753%0.52835%0.353SS..BIsolated β-bridgetrans-94128.3174.655.90000111.3N43 G47 N49 M50 T98N43-T45 VanDerWaalsContact OD1-CG2 3.25Å; N43-T45 WeakPolarHBondContact OD1-CG2 3.42Å; T45-G47 PolarHBondContact O-N 2.81Å; T45-N49 VanDerWaalsContact CA-O 3.31Å; T45-N49 WeakPolarHBondContact CA-O 3.21Å; T45-M50 HydrophobicContact CG2-CB 4.28Å; T45-T98 HydrophobicContact CG2-CG2 4.39Å
46D56.3Low61.9Low100 Ų10063.3 Ų63.354%0.53533%0.333SS..  trans-79.7-3.8167.368.813000112.9S48 N49D46-S48 WeakPolarHBondContact OD1-CA 3.35Å; D46-S48 WeakPolarHBondContact OD1-CB 3.46Å; D46-S48 PolarHBondContact OD1-N 3.45Å; D46-S48 PolarHBondContact OD1-OG 2.88Å; D46-S48 PolarHBondContact OD2-OG 3.12Å; D46-N49 PolarHBondContact N-O 3.17Å; D46-N49 PolarHBondContact OD1-N 3.39Å
47G55.1Low64.1Low73 Ų7356 Ų5675%0.75330%0.3SS*.SBendtrans103.5-11.4-173.300000113.9T45T45-G47 PolarHBondContact O-N 2.81Å
48S65.4Low66.2Low73 Ų7352.7 Ų52.751%0.5129%0.285SS..SBendtrans-129.8-39.9-179.165.50000113.4D46D46-S48 WeakPolarHBondContact OD1-CA 3.35Å; D46-S48 WeakPolarHBondContact OD1-CB 3.46Å; D46-S48 PolarHBondContact OD1-N 3.45Å; D46-S48 PolarHBondContact OD1-OG 2.88Å; D46-S48 PolarHBondContact OD2-OG 3.12Å
49N72Confident68.3Low59 Ų5952.2 Ų52.232%0.31628%0.279SS..EExtended strand (participates in β ladder)trans-125.4167.7178.5-52.9-73.7000110.5T45 D46 Q96T45-N49 VanDerWaalsContact CA-O 3.31Å; T45-N49 WeakPolarHBondContact CA-O 3.21Å; D46-N49 PolarHBondContact N-O 3.17Å; D46-N49 PolarHBondContact OD1-N 3.39Å; N49-Q96 CarbonylContact C-O 3.6Å; N49-Q96 WeakPolarHBondContact CA-O 3.48Å; N49-Q96 WeakPolarHBondContact CB-O 3.41Å
50M73.9Confident70.2Confident13 Ų1347 Ų476%0.06426%0.262CS..EExtended strand (participates in β ladder)trans-128.5144.6173.366.5-175.6-161.200112.8N43 K44 T45 I52 Q96 T98 T100N43-M50 VanDerWaalsContact OD1-CB 3.3Å; N43-M50 WeakPolarHBondContact OD1-CB 3.42Å; K44-M50 WeakPolarHBondContact O-CA 3.38Å; T45-M50 HydrophobicContact CG2-CB 4.28Å; M50-I52 HydrophobicContact CE-CD1 3.6Å; M50-I52 HydrophobicContact CE-CG1 3.97Å; M50-I52 HydrophobicContact CG-CG1 4.28Å; M50-Q96 PolarHBondContact N-O 3.46Å; M50-Q96 PolarHBondContact O-N 3.03Å; M50-T98 HydrophobicContact CB-CG2 4.34Å; M50-T100 WeakPolarHBondContact CE-O 3.44Å
51E82.5Confident72Confident14 Ų1441 Ų417%0.06524%0.236CC..  trans-66.6136.2166175163.4-154.800110.5K44 V53 C92 Y95K44-E51 HydrophobicContact CB-CB 4.29Å; K44-E51 WeakPolarHBondContact CD-OE2 3.42Å; K44-E51 PolarHBondContact O-N 2.82Å; K44-E51 VanDerWaalsContact O-N 3.1Å; E51-V53 HydrophobicContact CG-CG2 4.01Å; E51-C92 HydrophobicContact CG-CB 4.03Å; E51-C92 WeakPolarHBondContact OE1-CB 3.45Å; E51-Y95 HydrophobicContact CB-CD1 4.31Å; E51-Y95 HydrophobicContact CB-CE1 4.23Å
52I81.9Confident73.7Confident2 Ų237.9 Ų37.91%0.0122%0.224CC..  trans-131.8114.2167.4-46.2-175.3000108.4M50 G74 Q96 T100 P102 Y105M50-I52 HydrophobicContact CE-CD1 3.6Å; M50-I52 HydrophobicContact CE-CG1 3.97Å; M50-I52 HydrophobicContact CG-CG1 4.28Å; I52-G74 CarbonylContact O-C 3.53Å; I52-G74 WeakPolarHBondContact O-CA 3.45Å; I52-Q96 HydrophobicContact CB-CG 4.49Å; I52-Q96 HydrophobicContact CD1-CB 3.7Å; I52-Q96 HydrophobicContact CD1-CG 3.71Å; I52-Q96 HydrophobicContact CG1-CB 4.06Å; I52-Q96 HydrophobicContact CG1-CG 3.98Å; I52-T100 HydrophobicContact CD1-CG2 4.09Å; I52-P102 HydrophobicContact CD1-CB 4.15Å; I52-P102 HydrophobicContact CG2-CB 4.03Å; I52-Y105 HydrophobicContact CB-CD1 4.25Å; I52-Y105 HydrophobicContact CB-CE1 4.34Å; I52-Y105 HydrophobicContact CD1-CD1 4.09Å; I52-Y105 HydrophobicContact CD1-CG 4.11Å; I52-Y105 HydrophobicContact CG2-CD1 3.9Å; I52-Y105 HydrophobicContact CG2-CE1 4.36Å
53V84.9Confident75.2Confident2 Ų241.2 Ų41.21%0.01224%0.241CC..  trans-110.6126.1169.3-170.60000108.4E51 I55 L56 D73E51-V53 HydrophobicContact CG-CG2 4.01Å; V53-I55 VanDerWaalsContact CG1-O 3.27Å; V53-I55 WeakPolarHBondContact CG1-O 3.09Å; V53-L56 HydrophobicContact CB-CD2 3.94Å; V53-L56 HydrophobicContact CG1-CD2 3.68Å; V53-D73 HydrophobicContact CG1-CB 4.44Å
54C86.1Confident76.7Confident8 Ų841.6 Ų41.65%0.05424%0.239CC..SBendtrans-107-21.2-173.8-58.40000113D73 C106 L109C54-D73 WeakPolarHBondContact CA-O 3.25Å; C54-D73 WeakPolarHBondContact CB-O 3.39Å; C54-D73 PolarHBondContact N-O 2.93Å; C54-C106 WeakPolarHBondContact CA-SG 3.28Å; C54-C106 HydrophobicContact CB-CB 3.52Å; C54-C106 WeakPolarHBondContact CB-SG 3.19Å; C54-C106 WeakPolarHBondContact SG-CA 3.16Å; C54-C106 WeakPolarHBondContact SG-CB 3.36Å; C54-C106 CovalentContact SG-SG 2.03Å; C54-C106 PolarHBondContact SG-SG 3.02Å; C54-L109 HydrophobicContact CB-CD2 3.8Å
55I85.7Confident78Confident7 Ų740 Ų404%0.03623%0.233CC..  trans-124.7109.7174.8-63165.7000106.8V53 H58 Y61 F71 D73V53-I55 VanDerWaalsContact CG1-O 3.27Å; V53-I55 WeakPolarHBondContact CG1-O 3.09Å; I55-H58 PolarHBondContact O-CE1 3.42Å; I55-H58 PolarHBondContact O-NE2 3.41Å; I55-Y61 HydrophobicContact CD1-CD1 4.02Å; I55-Y61 HydrophobicContact CD1-CD2 3.64Å; I55-Y61 HydrophobicContact CD1-CE1 3.82Å; I55-Y61 HydrophobicContact CD1-CE2 3.4Å; I55-Y61 VanDerWaalsContact CD1-CE2 3.4Å; I55-Y61 HydrophobicContact CD1-CG 3.94Å; I55-Y61 HydrophobicContact CG1-CD2 3.93Å; I55-Y61 HydrophobicContact CG1-CE2 4.02Å; I55-Y61 HydrophobicContact CG1-CG 4.4Å; I55-Y61 HydrophobicContact CG2-CD1 4.45Å; I55-Y61 HydrophobicContact CG2-CD2 3.99Å; I55-Y61 HydrophobicContact CG2-CG 3.78Å; I55-F71 HydrophobicContact CD1-CD2 3.76Å; I55-F71 HydrophobicContact CD1-CE2 4.1Å; I55-F71 HydrophobicContact CG2-CE2 4.29Å; I55-D73 HydrophobicContact CB-CB 4.13Å; I55-D73 PolarHBondContact N-O 3.29Å
56L77.1Confident79.2Confident24 Ų2442.1 Ų42.113%0.12623%0.232CC..SBendtrans-100.9-18.1-178.1-59.9177000114.1S38 K40 V53S38-L56 WeakPolarHBondContact O-CD1 3.19Å; S38-L56 WeakPolarHBondContact O-CG 3.46Å; K40-L56 HydrophobicContact CB-CD1 3.57Å; K40-L56 HydrophobicContact CD-CD1 4.13Å; K40-L56 HydrophobicContact CG-CD1 3.84Å; V53-L56 HydrophobicContact CB-CD2 3.94Å; V53-L56 HydrophobicContact CG1-CD2 3.68Å
57D83Confident80.3Confident19 Ų1941.8 Ų41.810%0.10223%0.234CC..  trans-118.373.5179.8-158.1-33.9000107D59 I60 Y61 R141D57-D59 PolarHBondContact O-N 3.19Å; D57-I60 HydrophobicContact CB-CB 4.2Å; D57-I60 PolarHBondContact O-N 2.95Å; D57-I60 WeakPolarHBondContact OD1-CG1 3.48Å; D57-I60 PolarHBondContact OD1-N 3.16Å; D57-I60 VanDerWaalsContact OD2-CD1 3.3Å; D57-I60 WeakPolarHBondContact OD2-CD1 3.34Å; D57-Y61 PolarHBondContact O-N 3.32Å; D57-R141 IonicContact OD1-NE 2.78Å; D57-R141 WeakPolarHBondContact OD2-CD 3.3Å; D57-R141 WeakPolarHBondContact OD2-CG 3.47Å; D57-R141 IonicContact OD2-CZ 3.92Å; D57-R141 IonicContact OD2-NE 3.78Å; D57-R141 PolarHBondContact OD2-NE 2.8Å; D57-R141 IonicContact OD2-NH2 2.73Å
58H86.4Confident81.5Confident9 Ų939.8 Ų39.84%0.04221%0.212CC..Hα-helixtrans-61.4-34.2-172.9-55.769.5000111.7I55 Y61 C62 F71 D73 A85 C87I55-H58 PolarHBondContact O-CE1 3.42Å; I55-H58 PolarHBondContact O-NE2 3.41Å; H58-Y61 PolarHBondContact O-N 2.71Å; H58-C62 WeakPolarHBondContact O-CB 3.36Å; H58-C62 PolarHBondContact O-N 2.85Å; H58-C62 PolarHBondContact O-SG 2.75Å; H58-F71 HydrophobicContact CB-CZ 4.35Å; H58-D73 IonicContact CD2-OD2 3.19Å; H58-D73 IonicContact CE1-OD2 2.85Å; H58-D73 VanDerWaalsContact NE2-CB 3.33Å; H58-D73 WeakPolarHBondContact NE2-CB 3.45Å; H58-D73 IonicContact NE2-OD2 2.79Å; H58-D73 PolarHBondContact NE2-OD2 2.98Å; H58-A85 VanDerWaalsContact C-CB 3.47Å; H58-A85 HydrophobicContact CB-CB 3.31Å; H58-A85 WeakPolarHBondContact O-CB 3.49Å; H58-C87 VanDerWaalsContact CD2-SG 3.54Å
59D84Confident82.5Confident30 Ų3036.6 Ų36.616%0.1619%0.19CC..Hα-helixtrans-63.9-51.2174.4-67.9-35.4000111.4D57 Y61 C62 I63 G84 A85 H138 P140 R141D57-D59 PolarHBondContact O-N 3.19Å; D59-Y61 VanDerWaalsContact C-N 3.27Å; D59-Y61 PolarHBondContact O-N 2.88Å; D59-C62 CarbonylContact O-C 3.58Å; D59-C62 PolarHBondContact O-N 3.46Å; D59-I63 WeakPolarHBondContact O-CG1 3.24Å; D59-I63 PolarHBondContact O-N 3.33Å; D59-G84 VanDerWaalsContact OD1-CA 3.27Å; D59-G84 WeakPolarHBondContact OD1-CA 3.36Å; D59-A85 PolarHBondContact OD1-N 3.37Å; D59-H138 IonicContact OD1-NE2 3.23Å; D59-P140 WeakPolarHBondContact OD2-CA 3.41Å; D59-R141 PolarHBondContact OD2-N 3.23Å
60I83.8Confident83.3Confident40 Ų4036.4 Ų36.421%0.20519%0.188CC..Hα-helixtrans-60-39.6174.9-71.5-175.4000111.1D57 C62 I63D57-I60 HydrophobicContact CB-CB 4.2Å; D57-I60 PolarHBondContact O-N 2.95Å; D57-I60 WeakPolarHBondContact OD1-CG1 3.48Å; D57-I60 PolarHBondContact OD1-N 3.16Å; D57-I60 VanDerWaalsContact OD2-CD1 3.3Å; D57-I60 WeakPolarHBondContact OD2-CD1 3.34Å; I60-C62 VanDerWaalsContact C-N 3.27Å; I60-C62 PolarHBondContact O-N 3.42Å; I60-I63 PolarHBondContact O-N 3.3Å
61Y85Confident84Confident13 Ų1336.2 Ų36.25%0.05119%0.187CC..Hα-helixtrans-60.7-38.2175.2-170.3-92.1000111.8I55 D57 H58 D59 H65 F69 F71 N113I55-Y61 HydrophobicContact CD1-CD1 4.02Å; I55-Y61 HydrophobicContact CD1-CD2 3.64Å; I55-Y61 HydrophobicContact CD1-CE1 3.82Å; I55-Y61 HydrophobicContact CD1-CE2 3.4Å; I55-Y61 VanDerWaalsContact CD1-CE2 3.4Å; I55-Y61 HydrophobicContact CD1-CG 3.94Å; I55-Y61 HydrophobicContact CG1-CD2 3.93Å; I55-Y61 HydrophobicContact CG1-CE2 4.02Å; I55-Y61 HydrophobicContact CG1-CG 4.4Å; I55-Y61 HydrophobicContact CG2-CD1 4.45Å; I55-Y61 HydrophobicContact CG2-CD2 3.99Å; I55-Y61 HydrophobicContact CG2-CG 3.78Å; D57-Y61 PolarHBondContact O-N 3.32Å; H58-Y61 PolarHBondContact O-N 2.71Å; D59-Y61 VanDerWaalsContact C-N 3.27Å; D59-Y61 PolarHBondContact O-N 2.88Å; Y61-H65 AromaticContact CD1-ND1 3.99Å; Y61-H65 AromaticContact CE1-CE1 3.57Å; Y61-H65 AromaticContact CE1-ND1 3.82Å; Y61-H65 AromaticContact CZ-CE1 3.52Å; Y61-H65 PolarHBondContact O-ND1 3.41Å; Y61-F69 HydrophobicContact CE1-CE1 4.04Å; Y61-F71 HydrophobicContact CD1-CD1 4.29Å; Y61-F71 AromaticContact CD1-CD2 3.81Å; Y61-F71 HydrophobicContact CD1-CD2 3.81Å; Y61-F71 HydrophobicContact CD1-CE1 4.26Å; Y61-F71 AromaticContact CD1-CE2 3.76Å; Y61-F71 HydrophobicContact CD1-CE2 3.76Å; Y61-F71 HydrophobicContact CD1-CG 4.08Å; Y61-F71 AromaticContact CD1-CZ 3.98Å; Y61-F71 HydrophobicContact CD1-CZ 3.98Å; Y61-F71 HydrophobicContact CE1-CB 3.95Å; Y61-F71 HydrophobicContact CE1-CD1 4.18Å; Y61-F71 AromaticContact CE1-CD2 3.67Å; Y61-F71 HydrophobicContact CE1-CD2 3.67Å; Y61-F71 HydrophobicContact CE1-CE2 4.12Å; Y61-F71 AromaticContact CE1-CG 3.69Å; Y61-F71 HydrophobicContact CE1-CG 3.69Å; Y61-N113 WeakPolarHBondContact OH-CB 3.48Å; Y61-N113 PolarHBondContact OH-ND2 3.31Å
62C87.1Confident84.4Confident11 Ų1136.7 Ų36.77%0.07419%0.192CC..Hα-helixtrans-74.8-22.4176.2-780000115H58 D59 I60 E64 H65 F71 C80H58-C62 WeakPolarHBondContact O-CB 3.36Å; H58-C62 PolarHBondContact O-N 2.85Å; H58-C62 PolarHBondContact O-SG 2.75Å; D59-C62 CarbonylContact O-C 3.58Å; D59-C62 PolarHBondContact O-N 3.46Å; I60-C62 VanDerWaalsContact C-N 3.27Å; I60-C62 PolarHBondContact O-N 3.42Å; C62-E64 PolarHBondContact O-N 2.83Å; C62-H65 PolarHBondContact O-N 3.2Å; C62-H65 VanDerWaalsContact O-N 3.12Å; C62-F71 VanDerWaalsContact SG-CE1 3.57Å; C62-C80 WeakPolarHBondContact CA-SG 3.49Å; C62-C80 HydrophobicContact CB-CB 3.67Å; C62-C80 WeakPolarHBondContact CB-SG 3.42Å; C62-C80 WeakPolarHBondContact SG-CA 3.49Å; C62-C80 WeakPolarHBondContact SG-CB 3.27Å; C62-C80 CovalentContact SG-SG 2.04Å; C62-C80 PolarHBondContact SG-SG 3.08Å
63I84.1Confident84.7Confident102 Ų10236.6 Ų36.652%0.52319%0.191SC..Hα-helixtrans-61.8-31.3173.8-69.7171.9000111.5D59 I60 H65 Y575D59-I63 WeakPolarHBondContact O-CG1 3.24Å; D59-I63 PolarHBondContact O-N 3.33Å; I60-I63 PolarHBondContact O-N 3.3Å; I63-H65 VanDerWaalsContact C-N 3.34Å; I63-Y575 HydrophobicContact CD1-CD2 4.26Å; I63-Y575 HydrophobicContact CD1-CE2 3.64Å
64E82.3Confident84.8Confident109 Ų10936.5 Ų36.551%0.50919%0.191SC..THydrogen-bonded Turntrans-83.7-4.2177.5-68.3-179.2-13700114.2K37 C62K37-E64 WeakPolarHBondContact CE-OE1 3Å; K37-E64 IonicContact NZ-OE1 3.68Å; K37-E64 PolarHBondContact NZ-OE1 2.72Å; K37-E64 IonicContact NZ-OE2 3.85Å; K37-E64 PolarHBondContact NZ-OE2 3.33Å; C62-E64 PolarHBondContact O-N 2.83Å
65H84.5Confident84.8Confident47 Ų4736.1 Ų36.122%0.21819%0.188CC..SBendtrans-124.8161.7-173.2-66.689.4000112.4Y61 C62 I63 F69Y61-H65 AromaticContact CD1-ND1 3.99Å; Y61-H65 AromaticContact CE1-CE1 3.57Å; Y61-H65 AromaticContact CE1-ND1 3.82Å; Y61-H65 AromaticContact CZ-CE1 3.52Å; Y61-H65 PolarHBondContact O-ND1 3.41Å; C62-H65 PolarHBondContact O-N 3.2Å; C62-H65 VanDerWaalsContact O-N 3.12Å; I63-H65 VanDerWaalsContact C-N 3.34Å; H65-F69 HydrophobicContact CB-CB 3.99Å; H65-F69 HydrophobicContact CB-CD1 3.62Å; H65-F69 HydrophobicContact CB-CE1 4.28Å; H65-F69 HydrophobicContact CB-CG 3.89Å; H65-F69 AromaticContact CD2-CD1 3.4Å; H65-F69 WeakPolarHBondContact CD2-CD1 3.43Å; H65-F69 AromaticContact CD2-CE1 3.14Å; H65-F69 WeakPolarHBondContact CD2-CE1 3.41Å; H65-F69 AromaticContact CD2-CE2 3.92Å; H65-F69 AromaticContact CD2-CG 3.88Å; H65-F69 AromaticContact CD2-CZ 3.44Å; H65-F69 VanDerWaalsContact CD2-CZ 3.44Å; H65-F69 WeakPolarHBondContact CD2-CZ 3.24Å; H65-F69 AromaticContact CG-CD1 3.53Å; H65-F69 AromaticContact CG-CE1 3.66Å; H65-F69 AromaticContact NE2-CE1 3.47Å; H65-F69 WeakPolarHBondContact NE2-CE1 3.08Å; H65-F69 AromaticContact NE2-CZ 3.68Å
66Y82.3Confident84.8Confident130 Ų13036.2 Ų36.251%0.5119%0.188SC..  trans-78.8152.5-17962.4-92.7000112.4G68 F69Y66-G68 PolarHBondContact O-N 3.19Å; Y66-F69 HydrophobicContact CD1-CB 4.3Å; Y66-F69 HydrophobicContact CD1-CD2 4.41Å; Y66-F69 HydrophobicContact CD2-CB 4.18Å; Y66-F69 HydrophobicContact CE1-CB 4.15Å; Y66-F69 AromaticContact CE1-CD2 3.67Å; Y66-F69 HydrophobicContact CE1-CD2 3.67Å; Y66-F69 HydrophobicContact CE1-CG 4.33Å; Y66-F69 HydrophobicContact CE2-CB 4.02Å; Y66-F69 HydrophobicContact CG-CB 4.31Å; Y66-F69 AromaticContact CZ-CD2 3.78Å; Y66-F69 WeakPolarHBondContact O-CB 3.39Å; Y66-F69 PolarHBondContact O-N 3.05Å
67V78.6Confident85.4Confident93 Ų9341.6 Ų41.656%0.56421%0.207SC*.THydrogen-bonded Turntrans-60.3123.3174173.20000109.8Q82V67-Q82 HydrophobicContact CG1-CG 4.29Å; V67-Q82 HydrophobicContact CG2-CG 3.89Å
68G81.2Confident85.7Confident30 Ų3040.8 Ų40.831%0.30920%0.202SC..THydrogen-bonded Turntrans92.93.6-171.800000114.9Y66 L70 C80Y66-G68 PolarHBondContact O-N 3.19Å; G68-L70 WeakPolarHBondContact O-CD1 3.28Å; G68-C80 PolarHBondContact N-O 2.81Å
69F86.2Confident85.8Confident7 Ų741.6 Ų41.63%0.03121%0.207CC..  trans-65.8130168.3-177.9-110.1000110.7Y61 H65 Y66 F71 I79 C80Y61-F69 HydrophobicContact CE1-CE1 4.04Å; H65-F69 HydrophobicContact CB-CB 3.99Å; H65-F69 HydrophobicContact CB-CD1 3.62Å; H65-F69 HydrophobicContact CB-CE1 4.28Å; H65-F69 HydrophobicContact CB-CG 3.89Å; H65-F69 AromaticContact CD2-CD1 3.4Å; H65-F69 WeakPolarHBondContact CD2-CD1 3.43Å; H65-F69 AromaticContact CD2-CE1 3.14Å; H65-F69 WeakPolarHBondContact CD2-CE1 3.41Å; H65-F69 AromaticContact CD2-CE2 3.92Å; H65-F69 AromaticContact CD2-CG 3.88Å; H65-F69 AromaticContact CD2-CZ 3.44Å; H65-F69 VanDerWaalsContact CD2-CZ 3.44Å; H65-F69 WeakPolarHBondContact CD2-CZ 3.24Å; H65-F69 AromaticContact CG-CD1 3.53Å; H65-F69 AromaticContact CG-CE1 3.66Å; H65-F69 AromaticContact NE2-CE1 3.47Å; H65-F69 WeakPolarHBondContact NE2-CE1 3.08Å; H65-F69 AromaticContact NE2-CZ 3.68Å; Y66-F69 HydrophobicContact CD1-CB 4.3Å; Y66-F69 HydrophobicContact CD1-CD2 4.41Å; Y66-F69 HydrophobicContact CD2-CB 4.18Å; Y66-F69 HydrophobicContact CE1-CB 4.15Å; Y66-F69 AromaticContact CE1-CD2 3.67Å; Y66-F69 HydrophobicContact CE1-CD2 3.67Å; Y66-F69 HydrophobicContact CE1-CG 4.33Å; Y66-F69 HydrophobicContact CE2-CB 4.02Å; Y66-F69 HydrophobicContact CG-CB 4.31Å; Y66-F69 AromaticContact CZ-CD2 3.78Å; Y66-F69 WeakPolarHBondContact O-CB 3.39Å; Y66-F69 PolarHBondContact O-N 3.05Å; F69-F71 HydrophobicContact CD1-CB 4.34Å; F69-F71 HydrophobicContact CD1-CD1 4.23Å; F69-F71 HydrophobicContact CE1-CB 3.84Å; F69-F71 HydrophobicContact CE1-CD1 4.5Å; F69-I79 WeakPolarHBondContact O-CA 3.22Å; F69-C80 HydrophobicContact CB-CB 4.48Å; F69-C80 PolarHBondContact O-N 2.98Å
70L89Confident86.1Confident55 Ų5540.3 Ų40.329%0.28820%0.2SC..EExtended strand (participates in β ladder)trans-102.9136.6175-67.793.5000110.1G68 C78 I79 I120G68-L70 WeakPolarHBondContact O-CD1 3.28Å; L70-C78 WeakPolarHBondContact CA-O 3.41Å; L70-I79 HydrophobicContact CD1-CD1 4.3Å; L70-I79 HydrophobicContact CG-CB 4.45Å; L70-I79 HydrophobicContact CG-CD1 4.18Å; L70-I79 HydrophobicContact CG-CG1 4.2Å; L70-I120 HydrophobicContact CD2-CD1 4.41Å
71F89.1Confident86.1Confident9 Ų942.1 Ų42.14%0.03921%0.207CC..EExtended strand (participates in β ladder)trans-141.6166.1178.164.5-77.3000111I55 H58 Y61 C62 F69 C78 A85 N113I55-F71 HydrophobicContact CD1-CD2 3.76Å; I55-F71 HydrophobicContact CD1-CE2 4.1Å; I55-F71 HydrophobicContact CG2-CE2 4.29Å; H58-F71 HydrophobicContact CB-CZ 4.35Å; Y61-F71 HydrophobicContact CD1-CD1 4.29Å; Y61-F71 AromaticContact CD1-CD2 3.81Å; Y61-F71 HydrophobicContact CD1-CD2 3.81Å; Y61-F71 HydrophobicContact CD1-CE1 4.26Å; Y61-F71 AromaticContact CD1-CE2 3.76Å; Y61-F71 HydrophobicContact CD1-CE2 3.76Å; Y61-F71 HydrophobicContact CD1-CG 4.08Å; Y61-F71 AromaticContact CD1-CZ 3.98Å; Y61-F71 HydrophobicContact CD1-CZ 3.98Å; Y61-F71 HydrophobicContact CE1-CB 3.95Å; Y61-F71 HydrophobicContact CE1-CD1 4.18Å; Y61-F71 AromaticContact CE1-CD2 3.67Å; Y61-F71 HydrophobicContact CE1-CD2 3.67Å; Y61-F71 HydrophobicContact CE1-CE2 4.12Å; Y61-F71 AromaticContact CE1-CG 3.69Å; Y61-F71 HydrophobicContact CE1-CG 3.69Å; C62-F71 VanDerWaalsContact SG-CE1 3.57Å; F69-F71 HydrophobicContact CD1-CB 4.34Å; F69-F71 HydrophobicContact CD1-CD1 4.23Å; F69-F71 HydrophobicContact CE1-CB 3.84Å; F69-F71 HydrophobicContact CE1-CD1 4.5Å; F71-C78 HydrophobicContact CD1-CB 4.02Å; F71-C78 WeakPolarHBondContact CD1-O 3.49Å; F71-C78 HydrophobicContact CD2-CB 4.13Å; F71-C78 HydrophobicContact CE1-CB 3.54Å; F71-C78 HydrophobicContact CE2-CB 3.68Å; F71-C78 HydrophobicContact CG-CB 4.3Å; F71-C78 HydrophobicContact CZ-CB 3.38Å; F71-C78 PolarHBondContact N-O 3.42Å; F71-C78 PolarHBondContact O-N 3.01Å; F71-C78 VanDerWaalsContact O-O 3.14Å; F71-A85 HydrophobicContact CZ-CB 4.46Å; F71-N113 HydrophobicContact CB-CB 4.37Å
72S89.8Confident85.7Confident24 Ų2450.3 Ų50.317%0.16825%0.245CC..EExtended strand (participates in β ladder)trans-104.8143.8159.8-177.80000109.8G74 R76 L109 N113S72-G74 PolarHBondContact OG-N 3.16Å; S72-R76 VanDerWaalsContact CA-O 3.3Å; S72-R76 WeakPolarHBondContact CA-O 3.37Å; S72-R76 WeakPolarHBondContact CB-O 3.24Å; S72-R76 PolarHBondContact OG-O 2.86Å; S72-L109 WeakPolarHBondContact O-CD2 3.17Å; S72-N113 PolarHBondContact N-OD1 3.16Å; S72-N113 PolarHBondContact O-ND2 3.36Å
73D89Confident85.3Confident0 Ų054.4 Ų54.40%027%0.267CS..  trans-88.3-4173.477.4-10.5000113.6V53 C54 I55 H58 C75 R76V53-D73 HydrophobicContact CG1-CB 4.44Å; C54-D73 WeakPolarHBondContact CA-O 3.25Å; C54-D73 WeakPolarHBondContact CB-O 3.39Å; C54-D73 PolarHBondContact N-O 2.93Å; I55-D73 HydrophobicContact CB-CB 4.13Å; I55-D73 PolarHBondContact N-O 3.29Å; H58-D73 IonicContact CD2-OD2 3.19Å; H58-D73 IonicContact CE1-OD2 2.85Å; H58-D73 VanDerWaalsContact NE2-CB 3.33Å; H58-D73 WeakPolarHBondContact NE2-CB 3.45Å; H58-D73 IonicContact NE2-OD2 2.79Å; H58-D73 PolarHBondContact NE2-OD2 2.98Å; D73-C75 PolarHBondContact OD1-N 2.9Å; D73-R76 PolarHBondContact N-O 3.36Å; D73-R76 WeakPolarHBondContact OD1-CA 3.47Å; D73-R76 WeakPolarHBondContact OD1-CB 3.46Å; D73-R76 PolarHBondContact OD1-N 3.46Å; D73-R76 IonicContact OD2-CZ 2.77Å; D73-R76 VanDerWaalsContact OD2-CZ 3.23Å; D73-R76 IonicContact OD2-NE 2.68Å; D73-R76 PolarHBondContact OD2-NE 3.46Å; D73-R76 IonicContact OD2-NH2 3.44Å; D73-R76 PolarHBondContact OD2-NH2 2.74Å
74G86Confident85.2Confident0 Ų050.2 Ų50.20%025%0.249CC..SBendtrans118.9-31.6-17300000113.4I52 S72 Y105I52-G74 CarbonylContact O-C 3.53Å; I52-G74 WeakPolarHBondContact O-CA 3.45Å; S72-G74 PolarHBondContact OG-N 3.16Å; G74-Y105 PolarHBondContact O-OH 3.33Å
75C85.9Confident85.4Confident0 Ų045 Ų450%022%0.224CC..SBendtrans-139.2-10.3177.9-163.20000115D73 C92 I93 D94D73-C75 PolarHBondContact OD1-N 2.9Å; C75-C92 HydrophobicContact CB-CB 3.84Å; C75-C92 WeakPolarHBondContact CB-SG 3.48Å; C75-C92 VanDerWaalsContact SG-C 3.54Å; C75-C92 WeakPolarHBondContact SG-CA 3.5Å; C75-C92 WeakPolarHBondContact SG-CB 3.34Å; C75-C92 CovalentContact SG-SG 2.01Å; C75-C92 PolarHBondContact SG-SG 3.35Å; C75-I93 PolarHBondContact O-N 3.07Å; C75-I93 VanDerWaalsContact O-N 3.08Å; C75-I93 PolarHBondContact SG-N 2.91Å; C75-D94 PolarHBondContact O-N 2.86Å; C75-D94 PolarHBondContact SG-N 3.46Å; C75-D94 PolarHBondContact SG-O 2.92Å
76R87.4Confident85.6Confident8 Ų844.6 Ų44.63%0.0322%0.221CC..SBendtrans-124.9162.4177.5-61.2171.8-74.1-133.7-8.4109.4S72 D73 C87 S89 K90 D145S72-R76 VanDerWaalsContact CA-O 3.3Å; S72-R76 WeakPolarHBondContact CA-O 3.37Å; S72-R76 WeakPolarHBondContact CB-O 3.24Å; S72-R76 PolarHBondContact OG-O 2.86Å; D73-R76 PolarHBondContact N-O 3.36Å; D73-R76 WeakPolarHBondContact OD1-CA 3.47Å; D73-R76 WeakPolarHBondContact OD1-CB 3.46Å; D73-R76 PolarHBondContact OD1-N 3.46Å; D73-R76 IonicContact OD2-CZ 2.77Å; D73-R76 VanDerWaalsContact OD2-CZ 3.23Å; D73-R76 IonicContact OD2-NE 2.68Å; D73-R76 PolarHBondContact OD2-NE 3.46Å; D73-R76 IonicContact OD2-NH2 3.44Å; D73-R76 PolarHBondContact OD2-NH2 2.74Å; R76-C87 HydrophobicContact CB-CB 4.34Å; R76-S89 WeakPolarHBondContact CD-O 3.18Å; R76-K90 PolarHBondContact NH1-O 3.05Å; R76-D145 IonicContact NH1-OD2 3.77Å; R76-D145 PolarHBondContact NH1-OD2 2.99Å
77R88.7Confident85.9Confident137 Ų13738.4 Ų38.452%0.51720%0.197SC..EExtended strand (participates in β ladder)trans-103136.2166.3-60.2-178.3-167.1175.15.9108.3C87 T88R77-C87 CarbonylContact O-C 3.59Å; R77-C87 WeakPolarHBondContact O-CA 3.33Å; R77-T88 HydrophobicContact CB-CG2 3.93Å; R77-T88 PolarHBondContact N-OG1 3.27Å; R77-T88 WeakPolarHBondContact O-CG2 3.48Å; R77-T88 PolarHBondContact O-N 3.03Å; R77-T88 PolarHBondContact O-OG1 2.82Å
78C89.7Confident86Confident2 Ų235 Ų351%0.01418%0.176CC..EExtended strand (participates in β ladder)trans-134.6155.2-173.3-52.60000111L70 F71 Y86 C87L70-C78 WeakPolarHBondContact CA-O 3.41Å; F71-C78 HydrophobicContact CD1-CB 4.02Å; F71-C78 WeakPolarHBondContact CD1-O 3.49Å; F71-C78 HydrophobicContact CD2-CB 4.13Å; F71-C78 HydrophobicContact CE1-CB 3.54Å; F71-C78 HydrophobicContact CE2-CB 3.68Å; F71-C78 HydrophobicContact CG-CB 4.3Å; F71-C78 HydrophobicContact CZ-CB 3.38Å; F71-C78 PolarHBondContact N-O 3.42Å; F71-C78 PolarHBondContact O-N 3.01Å; F71-C78 VanDerWaalsContact O-O 3.14Å; C78-Y86 CarbonylContact C-O 3.54Å; C78-Y86 WeakPolarHBondContact CA-O 3.13Å; C78-C87 HydrophobicContact CB-CB 4.1Å; C78-C87 WeakPolarHBondContact CB-SG 3.44Å; C78-C87 WeakPolarHBondContact SG-CB 3.48Å; C78-C87 CovalentContact SG-SG 2.05Å; C78-C87 PolarHBondContact SG-SG 2.91Å
79I89Confident85.9Confident26 Ų2634.3 Ų34.313%0.13317%0.167CC..EExtended strand (participates in β ladder)trans-133.9137.6178.8-170.4170.2000109.7F69 L70 Y86 Y136F69-I79 WeakPolarHBondContact O-CA 3.22Å; L70-I79 HydrophobicContact CD1-CD1 4.3Å; L70-I79 HydrophobicContact CG-CB 4.45Å; L70-I79 HydrophobicContact CG-CD1 4.18Å; L70-I79 HydrophobicContact CG-CG1 4.2Å; I79-Y86 PolarHBondContact N-O 2.65Å; I79-Y86 PolarHBondContact O-N 3.37Å; I79-Y136 HydrophobicContact CB-CE1 4.43Å; I79-Y136 HydrophobicContact CG2-CD1 3.86Å; I79-Y136 HydrophobicContact CG2-CE1 3.82Å; I79-Y136 HydrophobicContact CG2-CG 4.35Å
80C88.4Confident85.4Confident3 Ų339.3 Ų39.32%0.0219%0.189CC..EExtended strand (participates in β ladder)trans-81.8133.8175.8-60.40000111.2C62 G68 F69C62-C80 WeakPolarHBondContact CA-SG 3.49Å; C62-C80 HydrophobicContact CB-CB 3.67Å; C62-C80 WeakPolarHBondContact CB-SG 3.42Å; C62-C80 WeakPolarHBondContact SG-CA 3.49Å; C62-C80 WeakPolarHBondContact SG-CB 3.27Å; C62-C80 CovalentContact SG-SG 2.04Å; C62-C80 PolarHBondContact SG-SG 3.08Å; G68-C80 PolarHBondContact N-O 2.81Å; F69-C80 HydrophobicContact CB-CB 4.48Å; F69-C80 PolarHBondContact O-N 2.98Å
81K85.7Confident84.7Confident79 Ų7941 Ų4134%0.34320%0.201SC..EExtended strand (participates in β ladder)trans-123176.6171.7-61.2-167.8-157.2150.50110.6D83 G84 Y86K81-D83 WeakPolarHBondContact CB-OD1 3.49Å; K81-D83 PolarHBondContact O-N 2.92Å; K81-G84 PolarHBondContact N-O 2.96Å; K81-G84 PolarHBondContact O-N 2.76Å; K81-Y86 HydrophobicContact CB-CD2 3.94Å; K81-Y86 HydrophobicContact CB-CE2 4.11Å; K81-Y86 HydrophobicContact CD-CD2 3.4Å; K81-Y86 VanDerWaalsContact CD-CD2 3.4Å; K81-Y86 HydrophobicContact CD-CE2 3.57Å; K81-Y86 HydrophobicContact CD-CG 3.98Å; K81-Y86 VanDerWaalsContact CE-CD2 3.41Å; K81-Y86 VanDerWaalsContact CE-CG 3.41Å; K81-Y86 HydrophobicContact CG-CD2 3.64Å; K81-Y86 HydrophobicContact CG-CE2 4.12Å; K81-Y86 HydrophobicContact CG-CG 4.37Å
82Q75.7Confident84.3Confident185 Ų18540.9 Ų40.986%0.86420%0.201SC*.THydrogen-bonded Turntrans-63.2-24.4177.5-72.2-178.7-54.500113.4V67V67-Q82 HydrophobicContact CG1-CG 4.29Å; V67-Q82 HydrophobicContact CG2-CG 3.89Å
83D78.8Confident83.8Confident97 Ų9743.8 Ų43.852%0.51921%0.214SC..THydrogen-bonded Turntrans-10513.5-176.150.9-14.2000113.4K81 Y86 H138K81-D83 WeakPolarHBondContact CB-OD1 3.49Å; K81-D83 PolarHBondContact O-N 2.92Å; D83-Y86 WeakPolarHBondContact OD1-CE2 3.43Å; D83-Y86 PolarHBondContact OD2-OH 2.88Å; D83-H138 PolarHBondContact O-NE2 2.74Å
84G81.8Confident83.4Confident14 Ų1447.1 Ų47.114%0.14423%0.232CC..EExtended strand (participates in β ladder)trans112.5-154.4176.200000113.6D59 K81D59-G84 VanDerWaalsContact OD1-CA 3.27Å; D59-G84 WeakPolarHBondContact OD1-CA 3.36Å; K81-G84 PolarHBondContact N-O 2.96Å; K81-G84 PolarHBondContact O-N 2.76Å
85A86.7Confident83.2Confident0 Ų051.7 Ų51.70%025%0.25CC..EExtended strand (participates in β ladder)trans-97.6141.4-170.700000114.3H58 D59 F71 H138 K139H58-A85 VanDerWaalsContact C-CB 3.47Å; H58-A85 HydrophobicContact CB-CB 3.31Å; H58-A85 WeakPolarHBondContact O-CB 3.49Å; D59-A85 PolarHBondContact OD1-N 3.37Å; F71-A85 HydrophobicContact CZ-CB 4.46Å; A85-H138 WeakPolarHBondContact O-CA 3.49Å; A85-H138 PolarHBondContact O-CD2 2.6Å; A85-K139 PolarHBondContact O-N 2.68Å; A85-K139 VanDerWaalsContact O-N 3.08Å
86Y88.3Confident83.1Confident37 Ų3753.8 Ų53.815%0.14526%0.259CS..EExtended strand (participates in β ladder)trans-130.1117.6-174.7-85.6-87.8000110.9C78 I79 K81 D83 Y136 I137 H138C78-Y86 CarbonylContact C-O 3.54Å; C78-Y86 WeakPolarHBondContact CA-O 3.13Å; I79-Y86 PolarHBondContact N-O 2.65Å; I79-Y86 PolarHBondContact O-N 3.37Å; K81-Y86 HydrophobicContact CB-CD2 3.94Å; K81-Y86 HydrophobicContact CB-CE2 4.11Å; K81-Y86 HydrophobicContact CD-CD2 3.4Å; K81-Y86 VanDerWaalsContact CD-CD2 3.4Å; K81-Y86 HydrophobicContact CD-CE2 3.57Å; K81-Y86 HydrophobicContact CD-CG 3.98Å; K81-Y86 VanDerWaalsContact CE-CD2 3.41Å; K81-Y86 VanDerWaalsContact CE-CG 3.41Å; K81-Y86 HydrophobicContact CG-CD2 3.64Å; K81-Y86 HydrophobicContact CG-CE2 4.12Å; K81-Y86 HydrophobicContact CG-CG 4.37Å; D83-Y86 WeakPolarHBondContact OD1-CE2 3.43Å; D83-Y86 PolarHBondContact OD2-OH 2.88Å; Y86-Y136 WeakPolarHBondContact O-CD1 3.29Å; Y86-I137 CarbonylContact C-O 3.53Å; Y86-I137 WeakPolarHBondContact CA-O 3.45Å; Y86-H138 HydrophobicContact CD1-CB 4.2Å; Y86-H138 HydrophobicContact CE1-CB 3.66Å; Y86-H138 HydrophobicContact CE2-CB 4.42Å; Y86-H138 AromaticContact CE2-CD2 3.55Å; Y86-H138 AromaticContact CZ-CD2 3.68Å
87C88.3Confident82.7Confident0 Ų055.9 Ų55.90%028%0.279CS..EExtended strand (participates in β ladder)trans-111.6154.3-176.3-61.90000112.7H58 R76 R77 C78 S89 Y136 I137H58-C87 VanDerWaalsContact CD2-SG 3.54Å; R76-C87 HydrophobicContact CB-CB 4.34Å; R77-C87 CarbonylContact O-C 3.59Å; R77-C87 WeakPolarHBondContact O-CA 3.33Å; C78-C87 HydrophobicContact CB-CB 4.1Å; C78-C87 WeakPolarHBondContact CB-SG 3.44Å; C78-C87 WeakPolarHBondContact SG-CB 3.48Å; C78-C87 CovalentContact SG-SG 2.05Å; C78-C87 PolarHBondContact SG-SG 2.91Å; C87-S89 PolarHBondContact O-N 3.4Å; C87-S89 VanDerWaalsContact O-N 3.1Å; C87-Y136 CarbonylContact O-C 3.59Å; C87-Y136 VanDerWaalsContact O-CA 3.29Å; C87-Y136 WeakPolarHBondContact O-CA 3.22Å; C87-I137 PolarHBondContact N-O 3.46Å; C87-I137 PolarHBondContact O-N 3.25Å
88T82Confident82.2Confident22 Ų2253 Ų5314%0.13528%0.276CS..SBendtrans-60.9-18.3-175.242.50000115.4R77 L134 Y136R77-T88 HydrophobicContact CB-CG2 3.93Å; R77-T88 PolarHBondContact N-OG1 3.27Å; R77-T88 WeakPolarHBondContact O-CG2 3.48Å; R77-T88 PolarHBondContact O-N 3.03Å; R77-T88 PolarHBondContact O-OG1 2.82Å; T88-L134 HydrophobicContact CG2-CD2 4.3Å; T88-Y136 HydrophobicContact CG2-CD1 4.31Å; T88-Y136 HydrophobicContact CG2-CE1 3.84Å
89S78.7Confident81.7Confident16 Ų1661.8 Ų61.811%0.11232%0.317CS..  trans-159.2161.7-172.949.90000110.1R76 C87 T91 I93R76-S89 WeakPolarHBondContact CD-O 3.18Å; C87-S89 PolarHBondContact O-N 3.4Å; C87-S89 VanDerWaalsContact O-N 3.1Å; S89-T91 WeakPolarHBondContact CB-O 3.3Å; S89-T91 PolarHBondContact OG-O 2.67Å; S89-I93 WeakPolarHBondContact OG-CD1 3.13Å; S89-I93 WeakPolarHBondContact OG-CG1 3.25Å
90K76Confident81.3Confident112 Ų11262.5 Ų62.549%0.48732%0.323SS..SBendtrans-71.9-55.1162.2-69.6-157.4172.4-1540110.1R76 I137R76-K90 PolarHBondContact NH1-O 3.05Å; K90-I137 HydrophobicContact CG-CD1 3.74Å; K90-I137 HydrophobicContact CG-CG2 4.15Å
91T73.5Confident81Confident91 Ų9166 Ų6656%0.55834%0.341SS*.SBendtrans-75.3156.9-178.355.10000113.6S89S89-T91 WeakPolarHBondContact CB-O 3.3Å; S89-T91 PolarHBondContact OG-O 2.67Å
92C81.5Confident80.8Confident6 Ų663.8 Ų63.84%0.04134%0.335CS..  trans-55.7139.4164.81760000111.6E51 C75 Y95E51-C92 HydrophobicContact CG-CB 4.03Å; E51-C92 WeakPolarHBondContact OE1-CB 3.45Å; C75-C92 HydrophobicContact CB-CB 3.84Å; C75-C92 WeakPolarHBondContact CB-SG 3.48Å; C75-C92 VanDerWaalsContact SG-C 3.54Å; C75-C92 WeakPolarHBondContact SG-CA 3.5Å; C75-C92 WeakPolarHBondContact SG-CB 3.34Å; C75-C92 CovalentContact SG-SG 2.01Å; C75-C92 PolarHBondContact SG-SG 3.35Å; C92-Y95 HydrophobicContact CB-CE1 4.04Å; C92-Y95 HydrophobicContact CB-CE2 4.22Å; C92-Y95 VanDerWaalsContact O-CE2 3.32Å; C92-Y95 WeakPolarHBondContact O-CE2 3.42Å; C92-Y95 PolarHBondContact O-OH 3.14Å; C92-Y95 VanDerWaalsContact SG-CD1 3.59Å; C92-Y95 WeakPolarHBondContact SG-CE1 3.4Å
93I79.4Confident81Confident85 Ų8560.1 Ų60.144%0.43632%0.318SS..  trans-115.8-54.5176.5-56.4174.9000110.5C75 S89 Y95C75-I93 PolarHBondContact O-N 3.07Å; C75-I93 VanDerWaalsContact O-N 3.08Å; C75-I93 PolarHBondContact SG-N 2.91Å; S89-I93 WeakPolarHBondContact OG-CD1 3.13Å; S89-I93 WeakPolarHBondContact OG-CG1 3.25Å; I93-Y95 VanDerWaalsContact O-CD2 3.31Å; I93-Y95 WeakPolarHBondContact O-CD2 3.17Å; I93-Y95 PolarHBondContact O-N 3.02Å; I93-Y95 VanDerWaalsContact O-N 3.13Å
94D79.9Confident81.1Confident69 Ų6958 Ų5837%0.36931%0.307SS..SBendtrans-86.865-174.9-66.4-33.6000112.2C75 Q96C75-D94 PolarHBondContact O-N 2.86Å; C75-D94 PolarHBondContact SG-N 3.46Å; C75-D94 PolarHBondContact SG-O 2.92Å; D94-Q96 PolarHBondContact O-NE2 3.44Å
95Y81.7Confident81.2Confident97 Ų9759.6 Ų59.638%0.3831%0.309SS..  trans-59.9150.7175.8-62.7-97.6000112.2E51 C92 I93E51-Y95 HydrophobicContact CB-CD1 4.31Å; E51-Y95 HydrophobicContact CB-CE1 4.23Å; C92-Y95 HydrophobicContact CB-CE1 4.04Å; C92-Y95 HydrophobicContact CB-CE2 4.22Å; C92-Y95 VanDerWaalsContact O-CE2 3.32Å; C92-Y95 WeakPolarHBondContact O-CE2 3.42Å; C92-Y95 PolarHBondContact O-OH 3.14Å; C92-Y95 VanDerWaalsContact SG-CD1 3.59Å; C92-Y95 WeakPolarHBondContact SG-CE1 3.4Å; I93-Y95 VanDerWaalsContact O-CD2 3.31Å; I93-Y95 WeakPolarHBondContact O-CD2 3.17Å; I93-Y95 PolarHBondContact O-N 3.02Å; I93-Y95 VanDerWaalsContact O-N 3.13Å
96Q83.5Confident81.2Confident43 Ų4359.7 Ų59.720%0.20131%0.309CS..EExtended strand (participates in β ladder)trans-113.1155.5-176.5-57.1-57.4-51.700111.8N49 M50 I52 D94 Y105N49-Q96 CarbonylContact C-O 3.6Å; N49-Q96 WeakPolarHBondContact CA-O 3.48Å; N49-Q96 WeakPolarHBondContact CB-O 3.41Å; M50-Q96 PolarHBondContact N-O 3.46Å; M50-Q96 PolarHBondContact O-N 3.03Å; I52-Q96 HydrophobicContact CB-CG 4.49Å; I52-Q96 HydrophobicContact CD1-CB 3.7Å; I52-Q96 HydrophobicContact CD1-CG 3.71Å; I52-Q96 HydrophobicContact CG1-CB 4.06Å; I52-Q96 HydrophobicContact CG1-CG 3.98Å; D94-Q96 PolarHBondContact O-NE2 3.44Å; Q96-Y105 HydrophobicContact CG-CD2 4.31Å; Q96-Y105 HydrophobicContact CG-CE1 4.36Å; Q96-Y105 HydrophobicContact CG-CE2 3.77Å; Q96-Y105 PolarHBondContact NE2-OH 3.4Å; Q96-Y105 VanDerWaalsContact NE2-OH 3.14Å; Q96-Y105 VanDerWaalsContact OE1-CE2 3.26Å
97A80.1Confident81Confident52 Ų5262.5 Ų62.543%0.4332%0.32SS..EExtended strand (participates in β ladder)trans-62.7142.7174.900000111E99 T100A97-E99 PolarHBondContact O-N 2.85Å; A97-E99 VanDerWaalsContact O-N 3.1Å; A97-T100 WeakPolarHBondContact O-CB 3.45Å; A97-T100 PolarHBondContact O-N 3.34Å; A97-T100 PolarHBondContact O-OG1 3Å
98T77Confident80.8Confident76 Ų7668.4 Ų68.447%0.46635%0.345SS..THydrogen-bonded Turntrans-64-15.6-176.2500000114.6T45 M50 T100T45-T98 HydrophobicContact CG2-CG2 4.39Å; M50-T98 HydrophobicContact CB-CG2 4.34Å; T98-T100 VanDerWaalsContact C-N 3.32Å
99E79.5Confident81.1Confident188 Ų18868 Ų6888%0.87934%0.342SS*.THydrogen-bonded Turntrans-80-9.2172.6-59.3-176.8177.700113.6A97 N101A97-E99 PolarHBondContact O-N 2.85Å; A97-E99 VanDerWaalsContact O-N 3.1Å; E99-N101 PolarHBondContact O-N 2.84Å
100T80.4Confident81.4Confident41 Ų4169 Ų6925%0.25235%0.347SS..SBendtrans-71.8121.3-174.8-54.10000111.1M50 I52 A97 T98 P102 Y105M50-T100 WeakPolarHBondContact CE-O 3.44Å; I52-T100 HydrophobicContact CD1-CG2 4.09Å; A97-T100 WeakPolarHBondContact O-CB 3.45Å; A97-T100 PolarHBondContact O-N 3.34Å; A97-T100 PolarHBondContact O-OG1 3Å; T98-T100 VanDerWaalsContact C-N 3.32Å; T100-P102 VanDerWaalsContact O-CD 3.23Å; T100-P102 WeakPolarHBondContact O-CD 3.4Å; T100-P102 VanDerWaalsContact O-N 3.16Å; T100-Y105 HydrophobicContact CG2-CD2 4.01Å; T100-Y105 HydrophobicContact CG2-CG 4.28Å
101N82.7Confident81.7Confident75 Ų7567.9 Ų67.940%0.40134%0.344SS..  trans-65114.2170.71794.2000110.1E99 E103 D104 Y105E99-N101 PolarHBondContact O-N 2.84Å; N101-E103 VanDerWaalsContact C-N 3.33Å; N101-E103 PolarHBondContact O-N 3.33Å; N101-E103 PolarHBondContact OD1-N 3.46Å; N101-E103 VanDerWaalsContact OD1-N 3.16Å; N101-D104 HydrophobicContact CB-CB 4.12Å; N101-D104 PolarHBondContact ND2-OD2 3.4Å; N101-D104 PolarHBondContact O-N 3.01Å; N101-Y105 WeakPolarHBondContact O-CB 3.48Å; N101-Y105 PolarHBondContact O-N 3.47Å
102P80.6Confident82.3Confident34 Ų3471 Ų7122%0.22135%0.35CS..Hα-helixtrans-70.7-27.4-173.930.9-37000112.8F41 I52 T100 C106F41-P102 HydrophobicContact CD1-CB 3.67Å; F41-P102 HydrophobicContact CD1-CG 4.21Å; F41-P102 HydrophobicContact CE1-CB 3.78Å; F41-P102 HydrophobicContact CE1-CG 4.31Å; F41-P102 HydrophobicContact CG-CB 4.23Å; F41-P102 HydrophobicContact CG-CG 4.31Å; F41-P102 HydrophobicContact CZ-CB 4.43Å; I52-P102 HydrophobicContact CD1-CB 4.15Å; I52-P102 HydrophobicContact CG2-CB 4.03Å; T100-P102 VanDerWaalsContact O-CD 3.23Å; T100-P102 WeakPolarHBondContact O-CD 3.4Å; T100-P102 VanDerWaalsContact O-N 3.16Å; P102-C106 VanDerWaalsContact O-CB 3.31Å; P102-C106 WeakPolarHBondContact O-CB 3.4Å; P102-C106 PolarHBondContact O-N 3.12Å; P102-C106 PolarHBondContact O-SG 3.2Å
103E79.7Confident82.6Confident108 Ų10871.2 Ų71.251%0.50535%0.351SS..Hα-helixtrans-68.8-42.1174.9-73.8-175.7-166.800112.1F41 N101 R107F41-E103 HydrophobicContact CE2-CG 3.97Å; F41-E103 HydrophobicContact CZ-CG 3.64Å; N101-E103 VanDerWaalsContact C-N 3.33Å; N101-E103 PolarHBondContact O-N 3.33Å; N101-E103 PolarHBondContact OD1-N 3.46Å; N101-E103 VanDerWaalsContact OD1-N 3.16Å; E103-R107 VanDerWaalsContact O-CB 3.32Å; E103-R107 WeakPolarHBondContact O-CB 3.33Å; E103-R107 PolarHBondContact O-N 2.85Å
104D81.1Confident82.7Confident53 Ų5372.7 Ų72.728%0.28336%0.356SS..Hα-helixtrans-70-37175.9-74.1-31.5000112N101 R107 K108N101-D104 HydrophobicContact CB-CB 4.12Å; N101-D104 PolarHBondContact ND2-OD2 3.4Å; N101-D104 PolarHBondContact O-N 3.01Å; D104-R107 IonicContact OD1-CZ 2.71Å; D104-R107 IonicContact OD1-NH1 2.83Å; D104-R107 PolarHBondContact OD1-NH1 3.14Å; D104-R107 IonicContact OD1-NH2 3.33Å; D104-R107 PolarHBondContact OD1-NH2 2.87Å; D104-K108 WeakPolarHBondContact O-CB 3.33Å; D104-K108 WeakPolarHBondContact O-CD 3.42Å; D104-K108 VanDerWaalsContact O-CG 3.25Å; D104-K108 WeakPolarHBondContact O-CG 3.26Å; D104-K108 PolarHBondContact O-N 2.79Å
105Y85.4Confident82.4Confident46 Ų4675.3 Ų75.318%0.1837%0.37CS..Hα-helixtrans-61.5-54.4174-178.5-91.6000110.7I52 G74 Q96 T100 N101 R107 K108 L109I52-Y105 HydrophobicContact CB-CD1 4.25Å; I52-Y105 HydrophobicContact CB-CE1 4.34Å; I52-Y105 HydrophobicContact CD1-CD1 4.09Å; I52-Y105 HydrophobicContact CD1-CG 4.11Å; I52-Y105 HydrophobicContact CG2-CD1 3.9Å; I52-Y105 HydrophobicContact CG2-CE1 4.36Å; G74-Y105 PolarHBondContact O-OH 3.33Å; Q96-Y105 HydrophobicContact CG-CD2 4.31Å; Q96-Y105 HydrophobicContact CG-CE1 4.36Å; Q96-Y105 HydrophobicContact CG-CE2 3.77Å; Q96-Y105 PolarHBondContact NE2-OH 3.4Å; Q96-Y105 VanDerWaalsContact NE2-OH 3.14Å; Q96-Y105 VanDerWaalsContact OE1-CE2 3.26Å; T100-Y105 HydrophobicContact CG2-CD2 4.01Å; T100-Y105 HydrophobicContact CG2-CG 4.28Å; N101-Y105 WeakPolarHBondContact O-CB 3.48Å; N101-Y105 PolarHBondContact O-N 3.47Å; Y105-R107 VanDerWaalsContact C-N 3.34Å; Y105-R107 PolarHBondContact O-N 3.43Å; Y105-K108 PolarHBondContact O-N 3.23Å; Y105-L109 HydrophobicContact CE1-CD1 3.94Å; Y105-L109 WeakPolarHBondContact O-CB 3.39Å; Y105-L109 PolarHBondContact O-N 3.01Å
106C86.9Confident81.3Confident2 Ų272 Ų721%0.01437%0.365CS..Hα-helixtrans-65.8-34-178-68.20000113.4C54 P102 L109 V110C54-C106 WeakPolarHBondContact CA-SG 3.28Å; C54-C106 HydrophobicContact CB-CB 3.52Å; C54-C106 WeakPolarHBondContact CB-SG 3.19Å; C54-C106 WeakPolarHBondContact SG-CA 3.16Å; C54-C106 WeakPolarHBondContact SG-CB 3.36Å; C54-C106 CovalentContact SG-SG 2.03Å; C54-C106 PolarHBondContact SG-SG 3.02Å; P102-C106 VanDerWaalsContact O-CB 3.31Å; P102-C106 WeakPolarHBondContact O-CB 3.4Å; P102-C106 PolarHBondContact O-N 3.12Å; P102-C106 PolarHBondContact O-SG 3.2Å; C106-L109 PolarHBondContact O-N 3.06Å; C106-V110 WeakPolarHBondContact O-CG2 3.41Å; C106-V110 PolarHBondContact O-N 2.78Å
107R83.7Confident79.4Confident97 Ų9774 Ų7437%0.36638%0.38SS..Hα-helixtrans-60.9-52.8172.7-177.1171.272.6-98.33.4111.3E103 D104 Y105 L109 V110 E111E103-R107 VanDerWaalsContact O-CB 3.32Å; E103-R107 WeakPolarHBondContact O-CB 3.33Å; E103-R107 PolarHBondContact O-N 2.85Å; D104-R107 IonicContact OD1-CZ 2.71Å; D104-R107 IonicContact OD1-NH1 2.83Å; D104-R107 PolarHBondContact OD1-NH1 3.14Å; D104-R107 IonicContact OD1-NH2 3.33Å; D104-R107 PolarHBondContact OD1-NH2 2.87Å; Y105-R107 VanDerWaalsContact C-N 3.34Å; Y105-R107 PolarHBondContact O-N 3.43Å; R107-L109 VanDerWaalsContact C-N 3.26Å; R107-L109 PolarHBondContact O-N 3.4Å; R107-V110 PolarHBondContact O-N 2.89Å; R107-E111 VanDerWaalsContact CG-OE1 3.28Å; R107-E111 WeakPolarHBondContact CG-OE1 2.98Å; R107-E111 VanDerWaalsContact O-CG 3.32Å; R107-E111 WeakPolarHBondContact O-CG 3.46Å; R107-E111 PolarHBondContact O-N 2.86Å
108K84.1Confident77.4Confident124 Ų12473.8 Ų73.854%0.53938%0.375SS..Hα-helixtrans-62.5-31.8177.5-68.6167-173.6168.70112.9D104 Y105 K112D104-K108 WeakPolarHBondContact O-CB 3.33Å; D104-K108 WeakPolarHBondContact O-CD 3.42Å; D104-K108 VanDerWaalsContact O-CG 3.25Å; D104-K108 WeakPolarHBondContact O-CG 3.26Å; D104-K108 PolarHBondContact O-N 2.79Å; Y105-K108 PolarHBondContact O-N 3.23Å; K108-K112 WeakPolarHBondContact O-CB 3.49Å; K108-K112 PolarHBondContact O-N 3.07Å
109L87.3Confident75.4Confident13 Ų1376.3 Ų76.37%0.06839%0.391CS..Hα-helixtrans-72.1-42.4178.7-172.8114.7000112C54 S72 Y105 C106 R107 K112 N113C54-L109 HydrophobicContact CB-CD2 3.8Å; S72-L109 WeakPolarHBondContact O-CD2 3.17Å; Y105-L109 HydrophobicContact CE1-CD1 3.94Å; Y105-L109 WeakPolarHBondContact O-CB 3.39Å; Y105-L109 PolarHBondContact O-N 3.01Å; C106-L109 PolarHBondContact O-N 3.06Å; R107-L109 VanDerWaalsContact C-N 3.26Å; R107-L109 PolarHBondContact O-N 3.4Å; L109-K112 PolarHBondContact O-N 3.18Å; L109-N113 PolarHBondContact O-N 3.02Å
110V85.8Confident73.3Confident36 Ų3669.8 Ų69.822%0.21836%0.361CS..Hα-helixtrans-64.4-47.5173.1172.70000110.4C106 R107 K112 N113 E114C106-V110 WeakPolarHBondContact O-CG2 3.41Å; C106-V110 PolarHBondContact O-N 2.78Å; R107-V110 PolarHBondContact O-N 2.89Å; V110-K112 PolarHBondContact O-N 2.8Å; V110-N113 PolarHBondContact O-N 2.85Å; V110-E114 HydrophobicContact CG1-CG 4.3Å; V110-E114 VanDerWaalsContact CG1-OE1 3.31Å; V110-E114 WeakPolarHBondContact CG1-OE1 3.29Å; V110-E114 WeakPolarHBondContact O-CG 3.45Å; V110-E114 PolarHBondContact O-N 3.07Å
111E81.7Confident70.9Confident90 Ų9070.5 Ų70.542%0.42137%0.368SS..Hα-helixtrans-54.1-39.3172.7-71.1165.1-171.700112R107 N115R107-E111 VanDerWaalsContact CG-OE1 3.28Å; R107-E111 WeakPolarHBondContact CG-OE1 2.98Å; R107-E111 VanDerWaalsContact O-CG 3.32Å; R107-E111 WeakPolarHBondContact O-CG 3.46Å; R107-E111 PolarHBondContact O-N 2.86Å; E111-N115 WeakPolarHBondContact O-CB 3.43Å; E111-N115 PolarHBondContact O-N 2.98Å; E111-N115 PolarHBondContact O-ND2 3.41Å
112K85.5Confident68.6Low156 Ų15672.6 Ų72.668%0.67838%0.38SS*.Hα-helixtrans-71.2-34.7176.9178.6-177.4173.6-170.10113.2K108 L109 V110 G116K108-K112 WeakPolarHBondContact O-CB 3.49Å; K108-K112 PolarHBondContact O-N 3.07Å; L109-K112 PolarHBondContact O-N 3.18Å; V110-K112 PolarHBondContact O-N 2.8Å; K112-G116 WeakPolarHBondContact O-CA 3.24Å; K112-G116 PolarHBondContact O-N 3.32Å
113N88.1Confident66.3Low11 Ų1174.5 Ų74.56%0.05939%0.393CS..Hα-helixtrans-68.7-47.2173.5-70.4-24.3000110.5Y61 F71 S72 L109 V110 G116Y61-N113 WeakPolarHBondContact OH-CB 3.48Å; Y61-N113 PolarHBondContact OH-ND2 3.31Å; F71-N113 HydrophobicContact CB-CB 4.37Å; S72-N113 PolarHBondContact N-OD1 3.16Å; S72-N113 PolarHBondContact O-ND2 3.36Å; L109-N113 PolarHBondContact O-N 3.02Å; V110-N113 PolarHBondContact O-N 2.85Å; N113-G116 CarbonylContact O-C 3.45Å; N113-G116 PolarHBondContact O-N 2.84Å
114E81.3Confident64.3Low116 Ų11673 Ų7354%0.54239%0.389SS..Hα-helixtrans-67.1-46.3-176.1-7017518000112.7V110 G116V110-E114 HydrophobicContact CG1-CG 4.3Å; V110-E114 VanDerWaalsContact CG1-OE1 3.31Å; V110-E114 WeakPolarHBondContact CG1-OE1 3.29Å; V110-E114 WeakPolarHBondContact O-CG 3.45Å; V110-E114 PolarHBondContact O-N 3.07Å; E114-G116 VanDerWaalsContact C-N 3.29Å
115N74.9Confident62.1Low124 Ų12476.4 Ų76.466%0.66340%0.398SS*.Hα-helixtrans-75.6-22.9174-68.3-83.3000112E111 T117E111-N115 WeakPolarHBondContact O-CB 3.43Å; E111-N115 PolarHBondContact O-N 2.98Å; E111-N115 PolarHBondContact O-ND2 3.41Å; N115-T117 PolarHBondContact O-N 3.14Å
116G58.6Low59.6Low27 Ų2779.9 Ų79.928%0.27842%0.42SS..  trans-91.670.3-177.800000112.9K112 N113 E114 S118K112-G116 WeakPolarHBondContact O-CA 3.24Å; K112-G116 PolarHBondContact O-N 3.32Å; N113-G116 CarbonylContact O-C 3.45Å; N113-G116 PolarHBondContact O-N 2.84Å; E114-G116 VanDerWaalsContact C-N 3.29Å; G116-S118 VanDerWaalsContact C-N 3.32Å; G116-S118 PolarHBondContact O-N 3.25Å
117T42.3Very low56.9Low85 Ų8584.1 Ų84.152%0.52145%0.445SS..  trans-54.8107.9146.341.60000106.4N115 T119N115-T117 PolarHBondContact O-N 3.14Å; T117-T119 PolarHBondContact O-N 2.85Å
118S39.6Very low54.5Low47 Ų4781.9 Ų81.933%0.32944%0.442SS..  trans-68.896.4-167.864.10000109.4G116 I120G116-S118 VanDerWaalsContact C-N 3.32Å; G116-S118 PolarHBondContact O-N 3.25Å; S118-I120 PolarHBondContact O-N 2.85Å
119T33.3Very low52Low129 Ų12984.6 Ų84.679%0.79145%0.451SS*.  trans-73.261.1174.757.80000110.3T117 S121T117-T119 PolarHBondContact O-N 2.85Å; T119-S121 PolarHBondContact O-N 3.49Å
120I35.5Very low49.4Very low51 Ų5190.2 Ų90.226%0.26248%0.481SS..  trans-61.194.2146.9-54.3177.5000104.2L70 S118 D124 R125L70-I120 HydrophobicContact CD2-CD1 4.41Å; S118-I120 PolarHBondContact O-N 2.85Å; I120-D124 HydrophobicContact CG2-CB 3.7Å; I120-R125 HydrophobicContact CB-CG 4.5Å; I120-R125 HydrophobicContact CG2-CG 3.78Å; I120-R125 PolarHBondContact O-NE 2.76Å; I120-R125 VanDerWaalsContact O-NE 3.16Å
121S30.1Very low46.9Very low56 Ų5695.5 Ų95.539%0.39250%0.502SS..  trans-54.7154.4174.540.30000109.9T119 S123 D124 R125T119-S121 PolarHBondContact O-N 3.49Å; S121-S123 WeakPolarHBondContact CB-OG 3.39Å; S121-S123 PolarHBondContact O-N 2.82Å; S121-S123 PolarHBondContact OG-OG 3.08Å; S121-D124 PolarHBondContact O-N 3.14Å; S121-R125 PolarHBondContact O-N 2.97Å; S121-R125 VanDerWaalsContact O-N 3.17Å
122D35Very low44.5Very low120 Ų12097 Ų9764%0.64251%0.505SS*.THydrogen-bonded Turntrans-60.8-10.9179.4-67.5-81.5000114.2R125D122-R125 WeakPolarHBondContact OD1-CD 3.42Å; D122-R125 IonicContact OD1-CZ 2.67Å; D122-R125 IonicContact OD1-NE 2.64Å; D122-R125 IonicContact OD1-NH1 2.76Å; D122-R125 PolarHBondContact OD1-NH1 3.38Å; D122-R125 IonicContact OD2-NH1 3.85Å
123S32.8Very low42Very low73 Ų7397.7 Ų97.751%0.5152%0.516SS..THydrogen-bonded Turntrans-63.6-47.4163.955.30000112.6S121S121-S123 WeakPolarHBondContact CB-OG 3.39Å; S121-S123 PolarHBondContact O-N 2.82Å; S121-S123 PolarHBondContact OG-OG 3.08Å
124D37Very low40.2Very low77 Ų77100.8 Ų100.841%0.41253%0.533SS..THydrogen-bonded Turntrans-89.9-19.1-167.4-68.528.9000110.7I120 S121 N126 V127 T128I120-D124 HydrophobicContact CG2-CB 3.7Å; S121-D124 PolarHBondContact O-N 3.14Å; D124-N126 PolarHBondContact O-N 2.98Å; D124-N126 VanDerWaalsContact O-N 3.14Å; D124-V127 CarbonylContact O-C 3.57Å; D124-V127 WeakPolarHBondContact O-CA 3.49Å; D124-V127 PolarHBondContact O-N 3.3Å; D124-T128 PolarHBondContact O-N 2.8Å; D124-T128 PolarHBondContact O-OG1 2.87Å; D124-T128 VanDerWaalsContact O-OG1 3.14Å
125R35.3Very low38.9Very low124 Ų124101.1 Ų101.147%0.46854%0.543SS..Hα-helixtrans-56.4-26.8170.3-67.6-177.7-176178.6-15.2112.9I120 S121 D122 Y129I120-R125 HydrophobicContact CB-CG 4.5Å; I120-R125 HydrophobicContact CG2-CG 3.78Å; I120-R125 PolarHBondContact O-NE 2.76Å; I120-R125 VanDerWaalsContact O-NE 3.16Å; S121-R125 PolarHBondContact O-N 2.97Å; S121-R125 VanDerWaalsContact O-N 3.17Å; D122-R125 WeakPolarHBondContact OD1-CD 3.42Å; D122-R125 IonicContact OD1-CZ 2.67Å; D122-R125 IonicContact OD1-NE 2.64Å; D122-R125 IonicContact OD1-NH1 2.76Å; D122-R125 PolarHBondContact OD1-NH1 3.38Å; D122-R125 IonicContact OD2-NH1 3.85Å; R125-Y129 WeakPolarHBondContact O-CB 3.37Å; R125-Y129 VanDerWaalsContact O-CD2 3.24Å; R125-Y129 WeakPolarHBondContact O-CD2 3.22Å
126N31.8Very low38.4Very low120 Ų12099.5 Ų99.564%0.64253%0.528SS*.Hα-helixtrans-88.9-7.1171.7-87.1-31.4000114.7D124 N130D124-N126 PolarHBondContact O-N 2.98Å; D124-N126 VanDerWaalsContact O-N 3.14Å; N126-N130 PolarHBondContact O-ND2 2.9Å
127V31.8Very low39Very low90 Ų90101 Ų10155%0.54553%0.529SS..Hα-helixtrans-100-49.3176.7-175.10000110D124 Y129 N130 H131D124-V127 CarbonylContact O-C 3.57Å; D124-V127 WeakPolarHBondContact O-CA 3.49Å; D124-V127 PolarHBondContact O-N 3.3Å; V127-Y129 PolarHBondContact O-N 3.43Å; V127-N130 PolarHBondContact O-N 3.24Å; V127-H131 WeakPolarHBondContact O-CB 3.26Å; V127-H131 PolarHBondContact O-N 3.26Å
128T33.1Very low40.4Very low50 Ų50100 Ų10031%0.30752%0.518SS..Hα-helixtrans-65.5-34.7-179.6-43.20000112.8D124 Y132D124-T128 PolarHBondContact O-N 2.8Å; D124-T128 PolarHBondContact O-OG1 2.87Å; D124-T128 VanDerWaalsContact O-OG1 3.14Å; T128-Y132 HydrophobicContact CG2-CD2 4.11Å; T128-Y132 HydrophobicContact CG2-CE2 4.24Å; T128-Y132 WeakPolarHBondContact O-CD2 3.33Å
129Y31.6Very low41.7Very low182 Ų18297.9 Ų97.971%0.71450%0.503SS*.Hα-helixtrans-75.3-21175.1-86-98000114.1R125 V127R125-Y129 WeakPolarHBondContact O-CB 3.37Å; R125-Y129 VanDerWaalsContact O-CD2 3.24Å; R125-Y129 WeakPolarHBondContact O-CD2 3.22Å; V127-Y129 PolarHBondContact O-N 3.43Å
130N32.7Very low42.8Very low131 Ų13193.8 Ų93.870%0.70148%0.478SS*.Hα-helixtrans-101.9-14.1-177.2-75-51.5000113.9N126 V127N126-N130 PolarHBondContact O-ND2 2.9Å; V127-N130 PolarHBondContact O-N 3.24Å
131H32.6Very low43.7Very low146 Ų14698.3 Ų98.368%0.67649%0.492SS*.Hα-helixtrans-96.2-6.9178.4-147.379.7000114.2V127V127-H131 WeakPolarHBondContact O-CB 3.26Å; V127-H131 PolarHBondContact O-N 3.26Å
132Y31.7Very low44.6Very low121 Ų121101 Ų10148%0.47550%0.502SS..  trans-127.792.5-176.9-66-56.1000111.9T128 L134T128-Y132 HydrophobicContact CG2-CD2 4.11Å; T128-Y132 HydrophobicContact CG2-CE2 4.24Å; T128-Y132 WeakPolarHBondContact O-CD2 3.33Å; Y132-L134 HydrophobicContact CD1-CD1 3.94Å; Y132-L134 HydrophobicContact CG-CD1 4.46Å; Y132-L134 PolarHBondContact O-N 2.77Å
133N33.8Very low45Very low171 Ų17199.5 Ų99.591%0.91449%0.492SS*.  trans-7542165.2-16230.1000111.2
134L48.4Very low45.6Very low77 Ų7798.7 Ų98.740%0.40348%0.483SS..  trans-93.6109.7-177.3-87.965.5000108.9T88 Y132 Y136T88-L134 HydrophobicContact CG2-CD2 4.3Å; Y132-L134 HydrophobicContact CD1-CD1 3.94Å; Y132-L134 HydrophobicContact CG-CD1 4.46Å; Y132-L134 PolarHBondContact O-N 2.77Å; L134-Y136 PolarHBondContact O-N 3.16Å
135T55.3Low45.9Very low122 Ų12297.6 Ų97.675%0.74848%0.477SS*.  trans-61.6103.8162.131.30000109.2I137T135-I137 WeakPolarHBondContact O-CG1 3.42Å; T135-I137 PolarHBondContact O-N 2.82Å
136Y63.4Low46.1Very low90 Ų9095.4 Ų95.435%0.35348%0.475SS..PPolyproline II helixtrans-58131.5166.7-71.6-98.8000109.6I79 Y86 C87 T88 L134I79-Y136 HydrophobicContact CB-CE1 4.43Å; I79-Y136 HydrophobicContact CG2-CD1 3.86Å; I79-Y136 HydrophobicContact CG2-CE1 3.82Å; I79-Y136 HydrophobicContact CG2-CG 4.35Å; Y86-Y136 WeakPolarHBondContact O-CD1 3.29Å; C87-Y136 CarbonylContact O-C 3.59Å; C87-Y136 VanDerWaalsContact O-CA 3.29Å; C87-Y136 WeakPolarHBondContact O-CA 3.22Å; T88-Y136 HydrophobicContact CG2-CD1 4.31Å; T88-Y136 HydrophobicContact CG2-CE1 3.84Å; L134-Y136 PolarHBondContact O-N 3.16Å
137I71.8Confident46.1Very low59 Ų5997.8 Ų97.830%0.30348%0.482SS..EExtended strand (participates in β ladder)trans-102.2133.1-176.2-53.8-178.3000107.9Y86 C87 K90 T135 K139Y86-I137 CarbonylContact C-O 3.53Å; Y86-I137 WeakPolarHBondContact CA-O 3.45Å; C87-I137 PolarHBondContact N-O 3.46Å; C87-I137 PolarHBondContact O-N 3.25Å; K90-I137 HydrophobicContact CG-CD1 3.74Å; K90-I137 HydrophobicContact CG-CG2 4.15Å; T135-I137 WeakPolarHBondContact O-CG1 3.42Å; T135-I137 PolarHBondContact O-N 2.82Å; I137-K139 PolarHBondContact O-N 3.37Å
138H73Confident46.1Very low64 Ų6499.5 Ų99.530%0.29649%0.493SS..EExtended strand (participates in β ladder)trans-62.8129.8172.2-171.1-112.4000108.4D59 D83 A85 Y86 P140D59-H138 IonicContact OD1-NE2 3.23Å; D83-H138 PolarHBondContact O-NE2 2.74Å; A85-H138 WeakPolarHBondContact O-CA 3.49Å; A85-H138 PolarHBondContact O-CD2 2.6Å; Y86-H138 HydrophobicContact CD1-CB 4.2Å; Y86-H138 HydrophobicContact CE1-CB 3.66Å; Y86-H138 HydrophobicContact CE2-CB 4.42Å; Y86-H138 AromaticContact CE2-CD2 3.55Å; Y86-H138 AromaticContact CZ-CD2 3.68Å; H138-P140 WeakPolarHBondContact O-CD 3.11Å
139K66.4Low45.9Very low3 Ų3102.2 Ų102.21%0.01351%0.506CS..  trans-115.784.7177.3-104.2-68.2-172.4-175.50107.7A85 I137 E143 D145A85-K139 PolarHBondContact O-N 2.68Å; A85-K139 VanDerWaalsContact O-N 3.08Å; I137-K139 PolarHBondContact O-N 3.37Å; K139-E143 HydrophobicContact CD-CB 4.23Å; K139-E143 PolarHBondContact NZ-O 3.46Å; K139-E143 IonicContact NZ-OE2 2.71Å; K139-E143 PolarHBondContact NZ-OE2 3.33Å; K139-D145 VanDerWaalsContact NZ-CG 3.27Å; K139-D145 IonicContact NZ-OD1 3.63Å; K139-D145 PolarHBondContact NZ-OD1 3.29Å; K139-D145 IonicContact NZ-OD2 2.62Å; K139-D145 PolarHBondContact NZ-OD2 3.48Å
140P55.8Low45.8Very low42 Ų42100.9 Ų100.927%0.27351%0.511SS..  trans-65.5150.4-177.427.9-34.3000110.6D59 H138 N142 E143D59-P140 WeakPolarHBondContact OD2-CA 3.41Å; H138-P140 WeakPolarHBondContact O-CD 3.11Å; P140-N142 PolarHBondContact O-N 2.91Å; P140-E143 HydrophobicContact CG-CG 4.14Å; P140-E143 PolarHBondContact O-N 2.82Å
141R55Low45.6Very low147 Ų147102.5 Ų102.556%0.55552%0.519SS*.THydrogen-bonded Turntrans-31.4118.6173.7-179.1165.1-162.2-147.10.3114.3D57 D59D57-R141 IonicContact OD1-NE 2.78Å; D57-R141 WeakPolarHBondContact OD2-CD 3.3Å; D57-R141 WeakPolarHBondContact OD2-CG 3.47Å; D57-R141 IonicContact OD2-CZ 3.92Å; D57-R141 IonicContact OD2-NE 3.78Å; D57-R141 PolarHBondContact OD2-NE 2.8Å; D57-R141 IonicContact OD2-NH2 2.73Å; D59-R141 PolarHBondContact OD2-N 3.23Å
142N48.9Very low45.5Very low112 Ų112104.3 Ų104.360%0.59953%0.528SS*.THydrogen-bonded Turntrans74.214.7168.2-153.972.8000116.6P140 T144P140-N142 PolarHBondContact O-N 2.91Å; N142-T144 VanDerWaalsContact C-N 3.27Å; N142-T144 PolarHBondContact O-N 2.87Å
143E42.3Very low45.4Very low89 Ų89105.6 Ų105.642%0.41654%0.543SS..  trans-71.778.1159.9-82.6-168.4-163.200111.4K139 P140K139-E143 HydrophobicContact CD-CB 4.23Å; K139-E143 PolarHBondContact NZ-O 3.46Å; K139-E143 IonicContact NZ-OE2 2.71Å; K139-E143 PolarHBondContact NZ-OE2 3.33Å; P140-E143 HydrophobicContact CG-CG 4.14Å; P140-E143 PolarHBondContact O-N 2.82Å
144T45.2Very low45.1Very low55 Ų55103.5 Ų103.534%0.33753%0.532SS..  trans-65.6139.5156.961.40000108.7I42 N142 D146I42-T144 HydrophobicContact CD1-CG2 3.78Å; N142-T144 VanDerWaalsContact C-N 3.27Å; N142-T144 PolarHBondContact O-N 2.87Å; T144-D146 VanDerWaalsContact CB-OD2 3.23Å; T144-D146 WeakPolarHBondContact CB-OD2 3.24Å; T144-D146 PolarHBondContact O-N 3.2Å; T144-D146 PolarHBondContact OG1-OD2 3.42Å
145D44.4Very low44.3Very low54 Ų54105.7 Ų105.729%0.28955%0.554SS.*SBendtrans-77.553.6-174.9-63-78.6000111.5K44 R76 K139K44-D145 PolarHBondContact NZ-O 2.92Å; R76-D145 IonicContact NH1-OD2 3.77Å; R76-D145 PolarHBondContact NH1-OD2 2.99Å; K139-D145 VanDerWaalsContact NZ-CG 3.27Å; K139-D145 IonicContact NZ-OD1 3.63Å; K139-D145 PolarHBondContact NZ-OD1 3.29Å; K139-D145 IonicContact NZ-OD2 2.62Å; K139-D145 PolarHBondContact NZ-OD2 3.48Å
146D40.3Very low43Very low78 Ų78106.7 Ų106.742%0.41755%0.554SS.*  trans-123.33.9-169.3-63.3-40.3000113.8K44 T144 V148K44-D146 VanDerWaalsContact CE-OD1 3.23Å; K44-D146 WeakPolarHBondContact CE-OD1 3.44Å; K44-D146 IonicContact NZ-OD1 3.48Å; K44-D146 PolarHBondContact NZ-OD1 3.45Å; T144-D146 VanDerWaalsContact CB-OD2 3.23Å; T144-D146 WeakPolarHBondContact CB-OD2 3.24Å; T144-D146 PolarHBondContact O-N 3.2Å; T144-D146 PolarHBondContact OG1-OD2 3.42Å; D146-V148 PolarHBondContact O-N 3.29Å
147E31.2Very low41.3Very low171 Ų171113.9 Ų113.980%0.79958%0.581SS**  trans-73.668.2167.9-71.3-154.2141.100111.6N149E147-N149 PolarHBondContact OE1-ND2 2.88Å
148V30.9Very low39.5Very low126 Ų126119 Ų11976%0.76461%0.607SS**  trans-95.377.9147.2-176.20000106D146D146-V148 PolarHBondContact O-N 3.29Å
149N29.4Very low37.2Very low107 Ų107123.2 Ų123.257%0.57263%0.629SS**  trans-79.9128.8169.5-76.5-51000108.8E147 D151E147-N149 PolarHBondContact OE1-ND2 2.88Å; N149-D151 VanDerWaalsContact C-N 3.32Å; N149-D151 PolarHBondContact O-N 3.28Å
150D28.8Very low35.6Very low154 Ų154129.3 Ų129.382%0.82466%0.662SS**  trans-73.678.1177.1-66.4-56.8000111.3E152D150-E152 PolarHBondContact O-N 2.95Å
151D29.2Very low34.3Very low164 Ų164133.7 Ų133.788%0.87768%0.683SS**  trans-80.160172.4-86.6-26.6000112.1N149N149-D151 VanDerWaalsContact C-N 3.32Å; N149-D151 PolarHBondContact O-N 3.28Å
152E29.9Very low33.2Very low184 Ų184134.8 Ų134.886%0.8670%0.698SS**  trans-81.5139.3155.1-76.5-160.3143.600110.3D150D150-E152 PolarHBondContact O-N 2.95Å
153D29.4Very low32.5Very low149 Ų149135.3 Ų135.380%0.79771%0.705SS**SBendtrans61.480.9161.8-119.715.4000118.1
154N27.5Very low31.9Very low126 Ų126138.9 Ų138.967%0.67472%0.719SS**  174.6119.3108.4-101.2-87.1000115.5
155S32.5Very low31.4Very low124 Ų124142.8 Ų142.887%0.86773%0.734SS**  -164.3147.8128.3-950000113.9
156N28.3Very low30.8Very low142 Ų142145.7 Ų145.776%0.75975%0.754SS**  trans-98.8156.8-171.8-79.1-94000112.8
157R27.1Very low30.5Very low241 Ų241148 Ų14891%0.90977%0.766SS**  trans78.5141.9-172-55.3167159.9165.9-7.4112
158I33.3Very low30.6Very low167 Ų167147.8 Ų147.886%0.85677%0.765SS**  cis-121.4127.124.4-66.4164.9000112.4
159M26.3Very low30.7Very low152 Ų152147.4 Ų147.475%0.74976%0.759SS**  trans-78.6130.3160.9-86-88.5-71.100110
160N31.8Very low30.8Very low131 Ų131148.1 Ų148.170%0.70177%0.767SS**  -179.8123.5120.6-91.3-26.5000112.9
161N28.2Very low30.9Very low135 Ų135146.5 Ų146.572%0.72276%0.763SS**  trans47118.2142.7-52.4-23.5000119.9
162I33.1Very low30.9Very low170 Ų170143.3 Ų143.387%0.87275%0.753SS**  -147145.4100.3-98.4151.1000110.2
163T34Very low30.9Very low123 Ų123140.2 Ų140.276%0.75575%0.752SS**  trans-70.3168.2-179.342.80000114
164K29.8Very low31.2Very low163 Ų163138.3 Ų138.371%0.70975%0.748SS**  cis172.4171.5-19.9-168.9-167.8165.3-138.70105.5
165E34Very low31.1Very low137 Ų137139.1 Ų139.164%0.6475%0.751SS**  trans74.7101.5168.6-74.2155.3-147.400113.7
166T31.3Very low31.1Very low116 Ų116144.4 Ų144.471%0.71275%0.754SS**  82.8149.376.464.30000112.6
167D33.8Very low31.1Very low127 Ų127143.3 Ų143.368%0.67975%0.752SS**  cis-146.6159.718.4-90.5-60.1000112.3
168E34.8Very low31.5Very low165 Ų165141.2 Ų141.277%0.77175%0.753SS**  trans55.8161.4147.9-70.6-172.1-15300120.1
169N31.7Very low31.4Very low119 Ų119141.2 Ų141.264%0.63675%0.749SS**  cis-159.9172.2-8-130.7-52.2000106.3
170V32.8Very low31.7Very low121 Ų121141.2 Ų141.273%0.73375%0.753SS**  cis-146.5163.39.6-160.90000110.5
171T30Very low31.8Very low121 Ų121140 Ų14074%0.74275%0.752SS**  trans-57.7174.61608.50000115.4
172S29.8Very low32Very low96 Ų96140.7 Ų140.767%0.67176%0.755SS**  cis-171.1148.76.630.60000115
173S30.2Very low31.9Very low120 Ų120137.3 Ų137.384%0.83974%0.742SS**  trans69.8161.5135.2-61.10000123.8
174P35.2Very low31.8Very low109 Ų109138.3 Ų138.371%0.70874%0.743SS**  trans-131.4-170-157.344.8-28.1000116.9
175L25Very low31.9Very low143 Ų143137.6 Ų137.675%0.74975%0.746SS**  trans70.6123154.1-97159.5000120
176Y32.1Very low32Very low235 Ų235138.1 Ų138.192%0.92275%0.754SS**  trans-155.7156.9140-106-74.5000110.8
177T29Very low32Very low118 Ų118137.5 Ų137.572%0.72475%0.754SS**  trans-123.6150.9-175-19.80000110.2
178E35.2Very low32Very low197 Ų197140 Ų14092%0.92176%0.762SS**  trans-156163.7155.7-131.7166.7-14900112.2
179E30.9Very low31.9Very low167 Ų167140 Ų14078%0.7876%0.759SS**  trans-118.5149.8-163.5-53.2174.113200112.5
180N32.3Very low31.9Very low153 Ų153143.4 Ų143.482%0.81877%0.774SS**  175.8156.7114.9-96.7-64.6000114.2
181P35.7Very low31.9Very low105 Ų105144 Ų14468%0.68277%0.773SS**  trans-105.8175.4174.541.4-33.9000113.7
182L32.2Very low31.7Very low150 Ų150147.5 Ų147.579%0.78578%0.778SS**  trans168.5103.3148.7-89.7156.2000107.2
183T30.7Very low31.7Very low99 Ų99148 Ų14861%0.60778%0.781SS**  79153.990630000116.2
184D31.9Very low31.6Very low144 Ų144150.5 Ų150.577%0.7778%0.78SS**  trans73.5137161.1-43.8-46.2000116.4
185D32Very low31.3Very low147 Ų147151.4 Ų151.479%0.78678%0.783SS**  cis-157.5-158.4-11-155.4-17.5000109.4
186D35.4Very low31.3Very low148 Ų148148.3 Ų148.379%0.79178%0.779SS**  trans79.292.2160-71.6-34000118.6
187S30.9Very low31.1Very low104 Ų104144.1 Ų144.173%0.72777%0.772SS**  trans-62.4155.2155.362.70000113.4
188E35.3Very low31.1Very low178 Ų178144.7 Ų144.783%0.83277%0.771SS**  -155.6166.6118.7-119.7-171.7174.200115.4
189K31.7Very low30.6Very low166 Ų166141.4 Ų141.472%0.72277%0.765SS**  trans-91.2158-167.7-53.3139-178.4156.60112
190M32.3Very low30.5Very low191 Ų191144.2 Ų144.294%0.94177%0.77SS**  -156.4167.6121.1-114.2178-7300112.5
191N32.1Very low30.2Very low134 Ų134144.1 Ų144.172%0.71776%0.762SS**  trans-124.1154.5-154.2-93.6-10000114.5
192F26.4Very low29.9Very low194 Ų194145.8 Ų145.885%0.85177%0.765SS**  trans29.1123.4142.1-73-105.2000121.4
193S29.5Very low29.6Very low105 Ų105145 Ų14573%0.73476%0.757SS**  -176.2138.9114.656.60000109.1
194E28.5Very low29.6Very low173 Ų173150.1 Ų150.181%0.80877%0.765SS**  59135.276.7-116.1178.3-179.100112.8
195T27.7Very low29.4Very low128 Ų128152.3 Ų152.379%0.78577%0.771SS**  cis-149.8173.221.8-41.20000112.2
196A26.7Very low29.4Very low79 Ų79151.8 Ų151.865%0.65377%0.766SS**  trans-77.1179-169.900000118.5
197N26.5Very low28.9Very low146 Ų146153.7 Ų153.778%0.78177%0.771SS**  trans106.6146.4142-75.6-19.1000122.3
198N29.3Very low29Very low130 Ų130157.2 Ų157.270%0.69578%0.775SS**  trans79.687.3155.2-60.3-19.2000120.2
199T24.5Very low28.5Very low129 Ų129157 Ų15779%0.79178%0.775SS**  25.2110.3112.9-47.50000117.6
200Y30Very low28.3Very low225 Ų225154.9 Ų154.988%0.88278%0.777SS**  trans-140.4121.2147.9-99.7-75.5000112.5
201K25.6Very low28.2Very low151 Ų151151.1 Ų151.166%0.65777%0.767SS**  trans-74.9133.2162.2179.7-159.9177.8-149.60108.2E203K201-E203 WeakPolarHBondContact CE-OE1 3.3Å; K201-E203 VanDerWaalsContact NZ-CD 3.34Å; K201-E203 IonicContact NZ-OE1 2.72Å; K201-E203 PolarHBondContact NZ-OE1 2.84Å; K201-E203 IonicContact NZ-OE2 3.18Å; K201-E203 PolarHBondContact NZ-OE2 3.31Å
202L28.5Very low27.9Very low141 Ų141150.2 Ų150.274%0.73877%0.771SS**  trans-150.1120.7159.2-156.475.6000110.7
203E25.5Very low28Very low133 Ų133149.9 Ų149.962%0.62177%0.77SS**  trans-61.9148.4162.3-67.294165.900110.6K201K201-E203 WeakPolarHBondContact CE-OE1 3.3Å; K201-E203 VanDerWaalsContact NZ-CD 3.34Å; K201-E203 IonicContact NZ-OE1 2.72Å; K201-E203 PolarHBondContact NZ-OE1 2.84Å; K201-E203 IonicContact NZ-OE2 3.18Å; K201-E203 PolarHBondContact NZ-OE2 3.31Å
204R31.5Very low27.9Very low207 Ų207152.6 Ų152.678%0.78178%0.776SS**  trans-145.3111.1156-163.3176.1-62-177.83.8110.3
205E26.8Very low27.8Very low190 Ų190152.1 Ų152.189%0.88878%0.777SS**  trans-61.6131.6168-61.815812400109.1
206I32.3Very low27.8Very low136 Ų136154.8 Ų154.870%0.69778%0.781SS**  trans-129.5112.3159.2-64-175.3000106.6E208I206-E208 HydrophobicContact CG2-CG 4.17Å; I206-E208 PolarHBondContact O-N 3Å
207E26Very low27.7Very low188 Ų188160.4 Ų160.488%0.87979%0.785SS**  trans-87.398.9-179.4-179.9-176-170.400109
208E31.9Very low27.8Very low177 Ų177161.6 Ų161.683%0.82779%0.786SS**  trans-117.2138.7170.2-75.1-165.9159.200111.7I206I206-E208 HydrophobicContact CG2-CG 4.17Å; I206-E208 PolarHBondContact O-N 3Å
209Q25.4Very low27.6Very low175 Ų175160.9 Ų160.982%0.81878%0.782SS**PPolyproline II helixtrans-84.5138.6-165.9-63.4175.5-14.500112.1
210P28.5Very low27.8Very low120 Ų120161.7 Ų161.778%0.77978%0.781SS**PPolyproline II helixtrans-71.4133.2168.330.1-33.1000110.4S212P210-S212 PolarHBondContact O-N 3.26Å
211P29.4Very low27.5Very low113 Ų113157.1 Ų157.173%0.73478%0.777SS**PPolyproline II helixtrans-69.9126.9175.728-33.5000111
212S25.7Very low27.6Very low114 Ų114155.9 Ų155.980%0.79778%0.782SS**PPolyproline II helixtrans-71.3130.117856.50000112.4P210P210-S212 PolarHBondContact O-N 3.26Å
213F29Very low27.3Very low188 Ų188156.7 Ų156.783%0.82579%0.787SS**  trans-128.7122.7165.2-88.7-86.6000111I215F213-I215 PolarHBondContact O-N 3.44Å
214D26Very low27.3Very low161 Ų161153.2 Ų153.286%0.86179%0.787SS**  trans-71118.3178.2-79.4-61.5000111.7H216D214-H216 PolarHBondContact O-N 3.16Å
215I27Very low26.8Very low163 Ų163149.4 Ų149.484%0.83679%0.792SS**  trans-82.4100.7170.4-60.2179.5000108.8F213 R217F213-I215 PolarHBondContact O-N 3.44Å; I215-R217 PolarHBondContact O-N 2.82Å
216H28.3Very low26.7Very low184 Ų184146 Ų14685%0.85278%0.784SS**  trans-7291.8177.1-130.9-49.6000111.1D214 Q218D214-H216 PolarHBondContact O-N 3.16Å; H216-Q218 PolarHBondContact O-N 2.86Å
217R24.9Very low26.2Very low197 Ų197147.6 Ų147.674%0.74379%0.794SS**  trans-48.5113.9178.6-179.8-173.8-174.8171.26.7113.1I215 N219I215-R217 PolarHBondContact O-N 2.82Å; R217-N219 PolarHBondContact NE-OD1 3.35Å
218Q28.4Very low26.2Very low172 Ų172144.5 Ų144.580%0.80479%0.788SS**  trans-114.5113.5155.1-71-165.4-4.300109.2H216H216-Q218 PolarHBondContact O-N 2.86Å
219N25.2Very low25.7Very low114 Ų114141.6 Ų141.661%0.6178%0.784SS**  trans-73.9133.3166.4-46.5-32.8000107.5R217R217-N219 PolarHBondContact NE-OD1 3.35Å
220N28.4Very low25.6Very low146 Ų146140.7 Ų140.778%0.78178%0.784SS**  trans-144.4101.6160.2-101.3-29.1000110
221T23.1Very low25.4Very low129 Ų129144 Ų14479%0.79179%0.785SS**  trans-74.6124.1172.8-50.10000109.3
222V27.6Very low25.1Very low125 Ų125145.6 Ų145.676%0.75879%0.788SS**  trans-129.697.5171.4-175.50000109.7
223N22.8Very low25.1Very low158 Ų158147.6 Ų147.685%0.84579%0.788SS**  trans-73.4126.8157.4-68.8-11.1000107.4
224G25.3Very low24.8Very low61 Ų61146.7 Ų146.763%0.62979%0.787SS**  trans-169.787.4-176.900000113.7V226G224-V226 PolarHBondContact O-N 3.2Å
225S21.6Very low24.8Very low126 Ų126146.6 Ų146.688%0.88179%0.786SS**  trans-67.9119.6169.652.90000110.9
226V24.1Very low24.6Very low120 Ų120146.7 Ų146.773%0.72779%0.788SS**  trans-138111.1175.7-1750000110.8G224 V228G224-V226 PolarHBondContact O-N 3.2Å; V226-V228 HydrophobicContact CG1-CG2 4.03Å
227N22Very low24.4Very low168 Ų168143.2 Ų143.290%0.89879%0.785SS**  trans-77.3127.6165-76.5-18.2000109.9
228V24.9Very low24.4Very low123 Ų123139.8 Ų139.875%0.74579%0.785SS**  trans-136.3133.6161.6177.20000107.8V226V226-V228 HydrophobicContact CG1-CG2 4.03Å
229P23Very low24.1Very low116 Ų116141.1 Ų141.175%0.75379%0.789SS**  trans-87.4162.1-16434.5-37.6000114.7
230I21.8Very low24Very low157 Ų157139.4 Ų139.481%0.80579%0.786SS**  trans-55.1134.4170.7-59.2167.6000110.6
231K26.1Very low23.8Very low188 Ų188140.8 Ų140.882%0.81779%0.792SS**  trans-137.2124159.8-100.3-171.4173.1-175.80110I233K231-I233 PolarHBondContact O-N 3.23Å
232N22.9Very low23.8Very low148 Ų148142.5 Ų142.579%0.79179%0.789SS**  trans-61.9127.5171-59.74.3000109.4
233I26Very low23.7Very low156 Ų156143.4 Ų143.480%0.880%0.795SS**  trans-134.5105.4158-62.3-176.4000106.4K231K231-I233 PolarHBondContact O-N 3.23Å
234E22.7Very low23.8Very low169 Ų169141.6 Ų141.679%0.7979%0.785SS**  trans-66.1140.9162.1-59.3154.8127.200108.3
235N25.8Very low23.9Very low159 Ų159146.3 Ų146.385%0.8580%0.796SS**  trans173.2138.1130.9-94.6-60000111.4
236N22.7Very low24.1Very low165 Ų165147 Ų14788%0.88279%0.79SS**  trans-69.9135168.1-67.5-34.8000110.3
237S24.4Very low24.1Very low111 Ų111148.5 Ų148.578%0.77680%0.799SS**  trans-148136.3149.256.30000110.6
238V23Very low24.2Very low124 Ų124145.6 Ų145.675%0.75279%0.792SS**  trans-90139.4-177.8173.30000109.3
239F24Very low24.2Very low201 Ų201147 Ų14788%0.88279%0.794SS**  trans-128.395.2158-100.7-81000110.1
240S22.4Very low24.2Very low78 Ų78150.9 Ų150.955%0.54579%0.794SS.*  trans-79.9140.1161.747.40000109.4
241L23.8Very low24.4Very low175 Ų175148.7 Ų148.792%0.91678%0.78SS**  trans-113.5121.8166.1-102164.2000108.5
242F22.3Very low24.5Very low164 Ų164147.3 Ų147.372%0.71978%0.782SS**  trans-75142.9-176.9-64.3-108000111.2
243T27Very low24.7Very low145 Ų145146.5 Ų146.589%0.8978%0.777SS**  -143.9141.6122.415.70000109.1
244N23.8Very low24.7Very low120 Ų120148.5 Ų148.564%0.64278%0.784SS**  trans-84.9151.8-178.7-42.5-48.9000110
245D28.3Very low24.8Very low159 Ų159145.9 Ų145.985%0.8578%0.784SS**  -155.7159.8113.9-111.7-32.3000112.1
246N24.9Very low24.8Very low140 Ų140146.8 Ų146.875%0.74979%0.788SS**  trans-109.3124.4-158.2-49.4-92.7000113.1
247V24.7Very low25Very low152 Ų152148 Ų14892%0.92179%0.785SS**  trans-143126.3147.7-175.60000109.1
248S24.6Very low24.9Very low108 Ų108150.4 Ų150.476%0.75579%0.788SS**  trans-111.8122.4178.658.70000112.5
249L23.3Very low25.2Very low151 Ų151152.3 Ų152.379%0.79179%0.794SS**  trans14.1117.3131.1-94161.9000117.2
250R24.2Very low25.3Very low198 Ų198151.1 Ų151.175%0.74779%0.792SS**  -177134.693.8-107.4-171.8150167.5-13.7116.7
251E26.2Very low25.4Very low112 Ų112153.5 Ų153.552%0.52381%0.805SS.*  trans33.4129.2131.9-66.2163.8-14800121.1
252N27.8Very low25.4Very low159 Ų159155.9 Ų155.985%0.8580%0.802SS**  -153.8155.7109-117.8-57.9000114.9
253N25.9Very low25.5Very low130 Ų130153.5 Ų153.570%0.69581%0.806SS**  trans-85148.4-168.5-64.4-86.8000113.4
254Q27.7Very low25.4Very low199 Ų199154.3 Ų154.393%0.9380%0.799SS**  trans-148.9135.1142.8-119.7172.855.900112.1
255S23.9Very low25.4Very low113 Ų113158.4 Ų158.479%0.7981%0.811SS**  trans-96.3140-169.7-42.30000112.4
256L26.2Very low25.3Very low178 Ų178157.5 Ų157.593%0.93281%0.811SS**  trans-128.6151.7163.7-103.2165.7000111.3
257K26Very low25.4Very low191 Ų191159.8 Ų159.883%0.8381%0.814SS**  trans-100.6137-157.3-66.5177.8179.9175.30113.5
258L23.6Very low25.3Very low162 Ų162160.4 Ų160.485%0.84881%0.812SS**  trans38.3115.8130.1-154.982.6000118.3
259N27.9Very low25.4Very low164 Ų164163 Ų16388%0.87782%0.816SS**  trans-139154.1149.5-94.9-52.9000109.7
260E26.8Very low25.3Very low176 Ų176161.2 Ų161.282%0.82282%0.816SS**  trans-81.1151.9-159.8-64.3177.3116.100115.5R262E260-R262 PolarHBondContact O-N 3.37Å
261P24.2Very low25.4Very low127 Ų127157.3 Ų157.383%0.82581%0.81SS**  trans-75.812217830.6-34.6000112.5S263P261-S263 PolarHBondContact O-N 3.05Å
262R25.1Very low25.4Very low226 Ų226160 Ų16085%0.85382%0.82SS**  trans-85.1104.8169.9-87.5-170.8171.2-177.1-0.9111.9E260E260-R262 PolarHBondContact O-N 3.37Å
263S23.1Very low25.1Very low114 Ų114160.1 Ų160.180%0.79782%0.82SS**  trans-64.7130.5169.764.10000112.4P261P261-S263 PolarHBondContact O-N 3.05Å
264H26.1Very low25.1Very low161 Ų161159.5 Ų159.575%0.74582%0.823SS**  trans-118.8106.1167.2-84.5-90.5000110.1
265K23Very low24.8Very low206 Ų206156.9 Ų156.990%0.89681%0.814SS**  trans-75.3124.9163.6-77.2-179.3174.1177.70109.1
266V26.7Very low24.8Very low141 Ų141157.6 Ų157.686%0.85581%0.814SS**  trans-110.2150.4159.5-176.30000108.1
267K26.8Very low24.6Very low188 Ų188158.7 Ų158.782%0.81781%0.807SS**  trans-86.1153.2-167.4-67.2176.5178.1173.90112.5I269K267-I269 PolarHBondContact O-N 3.43Å
268N22.3Very low24.5Very low165 Ų165157.5 Ų157.588%0.88281%0.808SS**  trans-50.7130150.7-80.3-9.6000110.1
269I26.2Very low24.6Very low162 Ų162157.5 Ų157.583%0.83181%0.808SS**  trans-123120.7153.9-61.6-179.9000105.8K267K267-I269 PolarHBondContact O-N 3.43Å
270S22.3Very low24.5Very low114 Ų114158.8 Ų158.880%0.79781%0.806SS**  trans-113122.5172.4173.30000107
271D25.1Very low24.5Very low115 Ų115158 Ų15862%0.61581%0.807SS**  trans-161.2134.7160.5-123.4-24.4000114
272K27Very low24.8Very low168 Ų168160.1 Ų160.173%0.7381%0.806SS**  trans52.9111.8152.5-67.7144.3-170.4142.10121.1
273L21.9Very low24.7Very low163 Ų163153.1 Ų153.185%0.85380%0.804SS**PPolyproline II helixtrans-68.6145.4152.1-64.4112.8000111.7
274P25.5Very low25.1Very low116 Ų116157.2 Ų157.275%0.75381%0.808SS**PPolyproline II helixtrans-82.1139.2153.133.3-30.1000110.8
275I21.3Very low25.2Very low144 Ų144156.8 Ų156.874%0.73881%0.811SS**PPolyproline II helixtrans-103.1124.8170.8-62.2171.1000107.9
276T23.8Very low25.6Very low129 Ų129155.8 Ų155.879%0.79181%0.809SS**  trans-123.1139.1173.6-52.50000110.1
277Y22.8Very low25.6Very low201 Ų201156.5 Ų156.579%0.78880%0.803SS**  trans-90.2132.5-169.2-67.3-103.8000111.9L279Y277-L279 PolarHBondContact O-N 3.5Å
278I22.7Very low25.8Very low166 Ų166155.6 Ų155.685%0.85180%0.801SS**  trans-85.5103.1164.8-59.1173.7000108
279L25.5Very low26.1Very low162 Ų162158.2 Ų158.285%0.84880%0.799SS**  trans-79.9123.2165-78.5168000108.9Y277 D281Y277-L279 PolarHBondContact O-N 3.5Å; L279-D281 PolarHBondContact O-N 2.87Å
280K25.4Very low26.3Very low191 Ų191156.7 Ų156.783%0.8379%0.792SS**  trans-75.8113.8163.9-71.6-173.8174.8-171.60108
281D27.2Very low26.6Very low159 Ų159156.5 Ų156.585%0.8579%0.791SS**  trans-79.5137.5164.6-149.9-18.4000109.6L279L279-D281 PolarHBondContact O-N 2.87Å
282Q30.4Very low26.9Very low171 Ų171155.2 Ų155.280%0.79979%0.791SS**  trans-115.2101.9176.4-79.1-165.4-28.300108K284Q282-K284 PolarHBondContact O-N 3.09Å
283G24.5Very low27Very low79 Ų79156.1 Ų156.181%0.81480%0.795SS**  trans-52.9127.9-179.100000112.6
284K30.7Very low27.4Very low201 Ų201154.8 Ų154.887%0.87479%0.788SS**  trans-154.1128.9161.8-111.7166.4-172.5171.40109.6Q282Q282-K284 PolarHBondContact O-N 3.09Å
285D27.5Very low27.7Very low151 Ų151155.1 Ų155.181%0.80778%0.784SS**  trans-64.5145176.4-48.6-94000111.3
286E31.3Very low28.2Very low185 Ų185153.9 Ų153.986%0.86478%0.779SS**  -177.2165.5104.4-97.4-175166.700112.6
287H27.8Very low28.6Very low156 Ų156154.9 Ų154.972%0.72277%0.774SS**  trans-66.7144-169.6-50.6-80.8000115.1
288H31.5Very low29.1Very low169 Ų169152.8 Ų152.878%0.78277%0.772SS**  170122.897.5-87.3-61.3000115.8
289R28.4Very low29.5Very low221 Ų221151.9 Ų151.983%0.83477%0.769SS**  trans17.7113.6134.6-88.6-172.5176.6165.1-0.9119.8
290N28.9Very low30.1Very low130 Ų130150.6 Ų150.670%0.69577%0.773SS**  146.9135.699.2-85.1-13.1000115.1
291S30.2Very low30.6Very low109 Ų109149.8 Ų149.876%0.76277%0.772SS**  trans60.4151.5141.963.10000121.5
292S30.2Very low30.8Very low89 Ų89151 Ų15162%0.62277%0.767SS**  cis178163-26.150.30000109.3
293F29.2Very low31Very low186 Ų186150 Ų15082%0.81677%0.766SS**  trans70.3159.9176.4-60.2-89.5000116.4
294L30.1Very low31.3Very low136 Ų136152.3 Ų152.371%0.71276%0.76SS**  cis172.7153.7-50-103.5169.7000108.9
295N31.5Very low31.4Very low122 Ų122151 Ų15165%0.65276%0.757SS**  trans80.3121.8156.6-61.7-3.6000121.8
296N32.4Very low31.7Very low119 Ų119148.9 Ų148.964%0.63675%0.749SS**  69149.5126.7-60.635000119.9
297E32.3Very low31.7Very low149 Ų149146.2 Ų146.270%0.69674%0.737SS**  cis-165.6173.3-11.7-115.2170.214400110.2
298Q33.9Very low32Very low157 Ų157148.5 Ų148.573%0.73474%0.739SS**  trans67.3105.1154.6-75.5170.9-10.800121.6
299D31.4Very low31.9Very low147 Ų147149.7 Ų149.779%0.78675%0.745SS**  42.2121.5110.8-46.5-24.2000121.1
300S37.5Very low32.1Very low136 Ų136143 Ų14395%0.95175%0.746SS**  trans-165166.7131.513.30000111.7
301E36Very low32.2Very low173 Ų173141.6 Ų141.681%0.80875%0.745SS**  trans-120.6147-157.6-173.4178.8-179.300112.5
302Y30.3Very low32.2Very low186 Ų186145.2 Ų145.273%0.72975%0.748SS**  trans31.9131.5165-86.8-105.2000120.6
303N35Very low32.2Very low148 Ų148152.4 Ų152.479%0.79176%0.761SS**  -173.8149.4100.3-91.6-55.3000114.4
304D31.9Very low32.3Very low129 Ų129147.9 Ų147.969%0.6975%0.752SS**  trans-18.9157.3171.6-68.9-41.9000124.9
305E31.7Very low32.1Very low174 Ų174148.8 Ų148.881%0.81376%0.757SS**  trans96.4141.4132-97.6-173.2-16500124.9
306V34.2Very low32.1Very low105 Ų105149.1 Ų149.164%0.63677%0.769SS**  trans81.3100.7144.7171.50000121.9
307E31.7Very low31.9Very low130 Ų130152.4 Ų152.461%0.60777%0.772SS**  60144.1127.1-59.3-166.311500126
308R33.4Very low31.8Very low204 Ų204153.2 Ų153.277%0.7778%0.782SS**  trans90.5164.5134.7-91.3175.6-168117.823.8122
309E30.6Very low31.6Very low193 Ų193151 Ų15190%0.90277%0.774SS**  trans-88.5145.6-162.7-53.2164.5109.700112.6
310G32Very low31.7Very low82 Ų82151 Ų15185%0.84578%0.775SS**  trans-151.1110.8-176.900000115.4
311S30Very low31.5Very low99 Ų99151.1 Ų151.169%0.69276%0.76SS**  trans-83.2124.5-173.5149.30000115.7
312K31.3Very low31.4Very low186 Ų186152.7 Ų152.781%0.80976%0.759SS**  trans64.2154.2143-61173.2-179.6169.90120.5
313R30.8Very low31.4Very low240 Ų240150.7 Ų150.791%0.90676%0.76SS**  trans79.7148.9166.3-59.3-178176.2-175-0.5115.9
314S29.6Very low31Very low90 Ų90150.7 Ų150.763%0.62976%0.76SS**  cis-174.7157.6-24.354.10000110.8
315L27.6Very low31Very low156 Ų156152.1 Ų152.182%0.81777%0.766SS**  trans67117.2157.7-69.1158.3000118.8
316S30.2Very low31Very low128 Ų128149.4 Ų149.490%0.89576%0.761SS**  -139.6170108.7-164.70000109.5
317R28.5Very low30.7Very low189 Ų189154.4 Ų154.471%0.71377%0.769SS**  trans-146137.2-161.3175-174.2-178.7-176.40.2110.8
318N30.8Very low30.8Very low166 Ų166154.5 Ų154.589%0.88877%0.773SS**  trans-144.9131.2159.5-127-11.2000110.1
319N28.7Very low30.7Very low109 Ų109153.3 Ų153.358%0.58377%0.774SS**  trans-125.3143.4-179.2-74.728.8000109.3
320N34.7Very low30.8Very low148 Ų148155.5 Ų155.579%0.79178%0.776SS**  trans-145.5120.3148.7-85.2-38.6000105.4
321E33Very low30.8Very low139 Ų139157.1 Ų157.165%0.6577%0.765SS**  69.2126.278.3-75.2-158175.600112.7
322R32.7Very low30.9Very low206 Ų206158.9 Ų158.978%0.77777%0.766SS**  cis-144.5143.20.7-77.9141.1-162.5-167.37.3107.9
323N31.4Very low30.9Very low143 Ų143155.9 Ų155.977%0.76576%0.759SS**  89.8113.961-132.916.9000115.2
324L27Very low30.9Very low149 Ų149149.6 Ų149.678%0.7875%0.747SS**  trans67.9157.5167.8-81.867.5000117.1
325I32Very low30.9Very low158 Ų158153.3 Ų153.381%0.8176%0.755SS**  cis-135.5157.734.7-69.5171.3000114.4
326T31.7Very low30.9Very low117 Ų117153.2 Ų153.272%0.71875%0.75SS**  trans-54.7137.8171.729.90000116.3
327R27.8Very low30.9Very low211 Ų211154.7 Ų154.780%0.79675%0.748SS**  78.110675.3-176.4-133.8-174.294.7-2.2115.3
328D34Very low30.8Very low132 Ų132153.8 Ų153.871%0.70675%0.75SS**  trans176.7147.3131.5-89.9-21.2000107.7
329K29.7Very low30.6Very low179 Ų179152.6 Ų152.678%0.77874%0.742SS**  cis118.792.513.9-175.3-157176.8-165.10109.8
330Y32.9Very low30.6Very low239 Ų239154 Ų15494%0.93775%0.749SS**  trans-143.9161.8155.6-115.8-84.7000110.7
331N31.6Very low30.1Very low116 Ų116154 Ų15462%0.6275%0.748SS**  trans-155.3135.3-159.3176.9105.5000110.4N333N331-N333 PolarHBondContact ND2-ND2 3.32Å
332D34.1Very low29.8Very low136 Ų136153 Ų15373%0.72775%0.752SS**  trans176.8143.1144.6-88.7-16.8000108.9
333N30Very low29.4Very low122 Ų122149.8 Ų149.865%0.65275%0.75SS**  cis77.2128.845.7-64.8-30.3000112.1N331N331-N333 PolarHBondContact ND2-ND2 3.32Å
334T31.2Very low29.2Very low108 Ų108148.6 Ų148.666%0.66374%0.743SS**  cis-158.6158-9.3-25.40000110.5
335E29.7Very low29.2Very low169 Ų169147.5 Ų147.579%0.7974%0.743SS**  trans51.3144.9141.6-86.8163.3-179.700126.3
336E27.3Very low29.1Very low154 Ų154147.9 Ų147.972%0.7274%0.743SS**  trans54.1113.7148.2-62.7-159.913500124
337N30.3Very low28.9Very low158 Ų158150.8 Ų150.885%0.84575%0.749SS**  171.8121.1127.5-88.5-54.1000106.9
338K27.1Very low29.1Very low171 Ų171147.3 Ų147.374%0.74375%0.746SS**  cis84123.326-138.4-171-172.9173.70114.3
339L25.7Very low28.8Very low141 Ų141147.7 Ų147.774%0.73875%0.748SS**  trans90132.6169.3-9370.7000121.7
340L27.9Very low29Very low138 Ų138148.2 Ų148.272%0.72375%0.753SS**  trans76.199.3144.9-63.9171.5000122.7
341L25.1Very low28.9Very low148 Ų148142.1 Ų142.178%0.77575%0.746SS**  33.6126.7111.6-74.4166.7000120.6
342V26.5Very low29.3Very low119 Ų119140.6 Ų140.672%0.72174%0.744SS**  trans67.4123.1146.4-179.30000114.2
343D25.6Very low29.7Very low138 Ų138142 Ų14274%0.73875%0.751SS**  -157.6179.857.7-138.5-26.7000115.5
344D27Very low30.4Very low118 Ų118139.9 Ų139.963%0.63174%0.737SS**  trans57.3104.1152-91-40.2000123
345T25.7Very low31.4Very low125 Ų125138.3 Ų138.377%0.76773%0.728SS**  3486.1119.265.80000119.7
346M30.4Very low32.4Very low166 Ų166134.7 Ų134.782%0.81871%0.714SS**  trans-127.3125145.4-71.3-144.677.500111.5
347Q27.9Very low33.6Very low178 Ų178131.1 Ų131.183%0.83270%0.697SS**  trans-70.2130.4166.8-61.7168.9-87.400109
348N31.9Very low34.6Very low138 Ų138128.4 Ų128.474%0.73868%0.68SS**  trans-139.8110.9163.8-83.5-54000108.2E350N348-E350 PolarHBondContact O-N 3.14Å
349D27.8Very low35.8Very low140 Ų140123.9 Ų123.975%0.74966%0.66SS**  trans-78.582.8-179.9-64.4-63.5000110.8S351D349-S351 PolarHBondContact O-N 3.4Å; D349-S351 PolarHBondContact O-OG 2.74Å
350E32.8Very low37.2Very low190 Ų190118.5 Ų118.589%0.88863%0.632SS**  trans-68.769.1169.5-76.1-161.4131.700111.7N348 S352N348-E350 PolarHBondContact O-N 3.14Å; E350-S352 VanDerWaalsContact C-N 3.35Å; E350-S352 PolarHBondContact O-N 2.78Å
351S31.7Very low38.4Very low112 Ų112117.2 Ų117.278%0.78362%0.624SS**  trans-92.456.3179.948.50000111.4D349D349-S351 PolarHBondContact O-N 3.4Å; D349-S351 PolarHBondContact O-OG 2.74Å
352S40.3Very low40.1Very low83 Ų83116.4 Ų116.458%0.5861%0.614SS**SBendtrans-145.8132.3177.965.20000115.2E350 Q354E350-S352 VanDerWaalsContact C-N 3.35Å; E350-S352 PolarHBondContact O-N 2.78Å; S352-Q354 PolarHBondContact O-N 3.45Å
353N42.4Very low41.8Very low165 Ų165114.9 Ų114.988%0.88260%0.602SS**  trans67.519153-56.6-8.3000119.7
354Q44.3Very low43.4Very low78 Ų78109.5 Ų109.536%0.36457%0.573SS.*  trans-86.4121.4164.2-163.615555.400110.5S352 E358 K359S352-Q354 PolarHBondContact O-N 3.45Å; Q354-E358 HydrophobicContact CG-CB 3.54Å; Q354-E358 WeakPolarHBondContact CG-OE2 3.48Å; Q354-E358 PolarHBondContact NE2-OE2 2.75Å; Q354-K359 HydrophobicContact CG-CG 4.44Å; Q354-K359 WeakPolarHBondContact O-CE 3.11Å
355T53Low44.9Very low75 Ų75106.7 Ų106.746%0.4656%0.563SS.*  trans-68.3157.7179.459.70000111.5E357 E358 K359T355-E357 VanDerWaalsContact C-N 3.27Å; T355-E357 PolarHBondContact O-N 3.41Å; T355-E358 PolarHBondContact O-N 3.11Å; T355-E358 VanDerWaalsContact O-N 3.08Å; T355-E358 PolarHBondContact OG1-N 2.88Å; T355-K359 WeakPolarHBondContact O-CG 2.9Å; T355-K359 PolarHBondContact O-N 3.27Å
356D50.3Low46.6Very low93 Ų93104.4 Ų104.450%0.49755%0.55SS.*Hα-helixtrans-66.4-30.3177.1-59.9-58.7000112K359 I360D356-K359 PolarHBondContact O-N 3.36Å; D356-K359 WeakPolarHBondContact OD1-CD 2.93Å; D356-K359 WeakPolarHBondContact OD1-CE 3.37Å; D356-K359 IonicContact OD1-NZ 2.75Å; D356-K359 PolarHBondContact OD1-NZ 3.19Å; D356-I360 WeakPolarHBondContact O-CB 3.39Å; D356-I360 WeakPolarHBondContact O-CD1 3.31Å; D356-I360 VanDerWaalsContact O-CG1 3.25Å; D356-I360 WeakPolarHBondContact O-CG1 3.25Å; D356-I360 PolarHBondContact O-N 2.98Å
357E51.1Low48.1Very low79 Ų7997 Ų9737%0.36952%0.515SS..Hα-helixtrans-56.5-48.6165.6-78-162.6140.300112.4T355 K359 I360 I361 L559 K562T355-E357 VanDerWaalsContact C-N 3.27Å; T355-E357 PolarHBondContact O-N 3.41Å; E357-K359 VanDerWaalsContact C-N 3.35Å; E357-K359 PolarHBondContact O-N 2.66Å; E357-I360 PolarHBondContact O-N 2.82Å; E357-I361 WeakPolarHBondContact O-CB 3.45Å; E357-I361 WeakPolarHBondContact O-CD1 3.42Å; E357-I361 WeakPolarHBondContact O-CG1 3.41Å; E357-I361 PolarHBondContact O-N 3.31Å; E357-L559 HydrophobicContact CG-CD1 3.67Å; E357-K562 IonicContact OE1-NZ 2.6Å; E357-K562 PolarHBondContact OE1-NZ 2.82Å
358E51.5Low49.6Very low102 Ų10292.6 Ų92.648%0.47750%0.495SS..Hα-helixtrans-65.3-37178.9-85-166.6-15900112.4Q354 T355 K362Q354-E358 HydrophobicContact CG-CB 3.54Å; Q354-E358 WeakPolarHBondContact CG-OE2 3.48Å; Q354-E358 PolarHBondContact NE2-OE2 2.75Å; T355-E358 PolarHBondContact O-N 3.11Å; T355-E358 VanDerWaalsContact O-N 3.08Å; T355-E358 PolarHBondContact OG1-N 2.88Å; E358-K362 WeakPolarHBondContact O-CB 3.27Å; E358-K362 PolarHBondContact O-N 3.48Å
359K53.5Low51.1Low75 Ų7590.3 Ų90.333%0.32648%0.483SS..Hα-helixtrans-61.6-48173.4-63.6173.1-161.9164.70111.1Q354 T355 D356 E357 K362 N363Q354-K359 HydrophobicContact CG-CG 4.44Å; Q354-K359 WeakPolarHBondContact O-CE 3.11Å; T355-K359 WeakPolarHBondContact O-CG 2.9Å; T355-K359 PolarHBondContact O-N 3.27Å; D356-K359 PolarHBondContact O-N 3.36Å; D356-K359 WeakPolarHBondContact OD1-CD 2.93Å; D356-K359 WeakPolarHBondContact OD1-CE 3.37Å; D356-K359 IonicContact OD1-NZ 2.75Å; D356-K359 PolarHBondContact OD1-NZ 3.19Å; E357-K359 VanDerWaalsContact C-N 3.35Å; E357-K359 PolarHBondContact O-N 2.66Å; K359-K362 PolarHBondContact O-N 2.75Å; K359-N363 VanDerWaalsContact O-CG 3.23Å; K359-N363 PolarHBondContact O-N 2.85Å; K359-N363 PolarHBondContact O-OD1 3.41Å
360I53.7Low52.8Low29 Ų2987.4 Ų87.415%0.14947%0.467CS..Hα-helixtrans-63.6-46.4-180-71164.7000110.4D356 E357 K362 N363 I364 L559D356-I360 WeakPolarHBondContact O-CB 3.39Å; D356-I360 WeakPolarHBondContact O-CD1 3.31Å; D356-I360 VanDerWaalsContact O-CG1 3.25Å; D356-I360 WeakPolarHBondContact O-CG1 3.25Å; D356-I360 PolarHBondContact O-N 2.98Å; E357-I360 PolarHBondContact O-N 2.82Å; I360-K362 VanDerWaalsContact C-N 3.35Å; I360-K362 PolarHBondContact O-N 3.3Å; I360-N363 PolarHBondContact O-N 2.99Å; I360-I364 HydrophobicContact CG2-CD1 3.52Å; I360-I364 HydrophobicContact CG2-CG1 4.23Å; I360-I364 WeakPolarHBondContact O-CB 3.32Å; I360-I364 WeakPolarHBondContact O-CG1 3.28Å; I360-I364 PolarHBondContact O-N 2.85Å; I360-L559 HydrophobicContact CD1-CD1 4.05Å; I360-L559 HydrophobicContact CD1-CD2 4.29Å
361I54.2Low54.2Low110 Ų11079 Ų7956%0.56443%0.428SS*.Hα-helixtrans-61.4-41.8177.1-69.6164.7000111.6E357 N363 I364 S365E357-I361 WeakPolarHBondContact O-CB 3.45Å; E357-I361 WeakPolarHBondContact O-CD1 3.42Å; E357-I361 WeakPolarHBondContact O-CG1 3.41Å; E357-I361 PolarHBondContact O-N 3.31Å; I361-N363 VanDerWaalsContact C-N 3.28Å; I361-N363 PolarHBondContact O-N 3.09Å; I361-I364 PolarHBondContact O-N 2.73Å; I361-S365 VanDerWaalsContact O-CB 3.27Å; I361-S365 WeakPolarHBondContact O-CB 3.32Å; I361-S365 PolarHBondContact O-N 2.78Å
362K61.3Low55.5Low131 Ų13175.9 Ų75.957%0.5741%0.406SS*.Hα-helixtrans-64.4-30.8177.7-174.9178.4-177.7-177.50112.6E358 K359 I360 P366E358-K362 WeakPolarHBondContact O-CB 3.27Å; E358-K362 PolarHBondContact O-N 3.48Å; K359-K362 PolarHBondContact O-N 2.75Å; I360-K362 VanDerWaalsContact C-N 3.35Å; I360-K362 PolarHBondContact O-N 3.3Å; K362-P366 WeakPolarHBondContact O-CD 3.32Å
363N61Low56.5Low87 Ų8777.1 Ų77.147%0.46541%0.406SS..Hα-helixtrans-84.1-40176-66.6-7.5000112.7K359 I360 I361 P366 I399K359-N363 VanDerWaalsContact O-CG 3.23Å; K359-N363 PolarHBondContact O-N 2.85Å; K359-N363 PolarHBondContact O-OD1 3.41Å; I360-N363 PolarHBondContact O-N 2.99Å; I361-N363 VanDerWaalsContact C-N 3.28Å; I361-N363 PolarHBondContact O-N 3.09Å; N363-P366 WeakPolarHBondContact O-CD 3.45Å; N363-I399 HydrophobicContact CB-CD1 4.22Å; N363-I399 HydrophobicContact CB-CG1 4.34Å; N363-I399 HydrophobicContact CB-CG2 3.82Å; N363-I399 WeakPolarHBondContact O-CD1 3.48Å
364I59.2Low57.2Low25 Ų2570.3 Ų70.313%0.12837%0.371CS..Hα-helixtrans-71.8-38.4-179-71.1178.1000112.1I360 I361 V367 M368 L396 I399 L566I360-I364 HydrophobicContact CG2-CD1 3.52Å; I360-I364 HydrophobicContact CG2-CG1 4.23Å; I360-I364 WeakPolarHBondContact O-CB 3.32Å; I360-I364 WeakPolarHBondContact O-CG1 3.28Å; I360-I364 PolarHBondContact O-N 2.85Å; I361-I364 PolarHBondContact O-N 2.73Å; I364-V367 PolarHBondContact O-N 3.33Å; I364-V367 VanDerWaalsContact O-N 3.07Å; I364-M368 HydrophobicContact CG2-CG 3.56Å; I364-M368 PolarHBondContact O-N 3.2Å; I364-L396 HydrophobicContact CG2-CD1 4.45Å; I364-I399 HydrophobicContact CG1-CG2 3.76Å; I364-L566 HydrophobicContact CD1-CD2 3.75Å
365S58.3Low57.8Low60 Ų6072.3 Ų72.342%0.4238%0.383SS..Hα-helixtrans-56.4-46.6-174.2177.40000113.9I361 V367 M368 N369I361-S365 VanDerWaalsContact O-CB 3.27Å; I361-S365 WeakPolarHBondContact O-CB 3.32Å; I361-S365 PolarHBondContact O-N 2.78Å; S365-V367 PolarHBondContact O-N 3.29Å; S365-M368 PolarHBondContact O-N 2.86Å; S365-N369 VanDerWaalsContact O-CG 3.26Å; S365-N369 PolarHBondContact O-N 3.42Å; S365-N369 PolarHBondContact O-ND2 3Å
366P63Low57.8Low77 Ų7776.6 Ų76.650%0.539%0.392SS..Hα-helixtrans-55.5-44.8171.3-26.834.8000114.2K362 N363 N369 L370K362-P366 WeakPolarHBondContact O-CD 3.32Å; N363-P366 WeakPolarHBondContact O-CD 3.45Å; P366-N369 PolarHBondContact O-N 2.66Å; P366-L370 PolarHBondContact O-N 3.22Å
367V61Low58Low11 Ų1174.5 Ų74.57%0.06738%0.384CS..Hα-helixtrans-69.6-38-177.3-178.70000111.4I364 S365 N369 L370 L371 I391 E395 L396 I399I364-V367 PolarHBondContact O-N 3.33Å; I364-V367 VanDerWaalsContact O-N 3.07Å; S365-V367 PolarHBondContact O-N 3.29Å; V367-N369 VanDerWaalsContact C-N 3.35Å; V367-L370 PolarHBondContact O-N 2.69Å; V367-L371 WeakPolarHBondContact O-CB 3.4Å; V367-L371 PolarHBondContact O-N 3.28Å; V367-I391 HydrophobicContact CG1-CG2 3.66Å; V367-E395 HydrophobicContact CG1-CB 3.84Å; V367-E395 HydrophobicContact CG2-CB 3.94Å; V367-L396 HydrophobicContact CB-CD1 4.4Å; V367-L396 HydrophobicContact CG1-CB 4.19Å; V367-L396 HydrophobicContact CG1-CD1 3.89Å; V367-I399 HydrophobicContact CG2-CD1 3.57Å
368M60Low57.6Low84 Ų8477.8 Ų77.841%0.41440%0.404SS..Hα-helixtrans-66.9-34.9173.8-70.1-59.3-59.900112.5I364 S365 S372 L396I364-M368 HydrophobicContact CG2-CG 3.56Å; I364-M368 PolarHBondContact O-N 3.2Å; S365-M368 PolarHBondContact O-N 2.86Å; M368-S372 VanDerWaalsContact O-CB 3.26Å; M368-S372 WeakPolarHBondContact O-CB 3.31Å; M368-S372 PolarHBondContact O-N 2.71Å; M368-L396 HydrophobicContact SD-CD1 4.21Å
369N63.6Low57.3Low91 Ų9178 Ų7849%0.48741%0.409SS..Hα-helixtrans-67.6-44.4172-66.1-35.7000111S365 P366 V367 L371 S372 D373S365-N369 VanDerWaalsContact O-CG 3.26Å; S365-N369 PolarHBondContact O-N 3.42Å; S365-N369 PolarHBondContact O-ND2 3Å; P366-N369 PolarHBondContact O-N 2.66Å; V367-N369 VanDerWaalsContact C-N 3.35Å; N369-L371 PolarHBondContact O-N 3.49Å; N369-S372 WeakPolarHBondContact O-CB 3.34Å; N369-S372 PolarHBondContact O-N 3.02Å; N369-D373 PolarHBondContact O-N 3.44Å
370L62.3Low56.8Low78 Ų7882.5 Ų82.541%0.40844%0.435SS..Hα-helixtrans-62.4-41.2177.2-175.265.3000112.3P366 V367 T374 I391 E395P366-L370 PolarHBondContact O-N 3.22Å; V367-L370 PolarHBondContact O-N 2.69Å; L370-T374 WeakPolarHBondContact O-CB 3.18Å; L370-T374 PolarHBondContact O-N 3.33Å; L370-T374 PolarHBondContact O-OG1 3.48Å; L370-I391 HydrophobicContact CD2-CD1 4.09Å; L370-I391 HydrophobicContact CD2-CG1 4.04Å; L370-I391 HydrophobicContact CG-CD1 3.88Å; L370-I391 HydrophobicContact CG-CG1 4.37Å; L370-E395 WeakPolarHBondContact CD2-OE2 3.46Å
371L61.5Low56.1Low15 Ų1586.2 Ų86.28%0.07946%0.456CS..Hα-helixtrans-64.5-42.4174.2-171.468.7000111.2V367 N369 T374 L375 A388 I391 V392V367-L371 WeakPolarHBondContact O-CB 3.4Å; V367-L371 PolarHBondContact O-N 3.28Å; N369-L371 PolarHBondContact O-N 3.49Å; L371-T374 PolarHBondContact O-N 2.83Å; L371-L375 HydrophobicContact CG-CD1 4.14Å; L371-L375 WeakPolarHBondContact O-CB 3.44Å; L371-L375 VanDerWaalsContact O-CG 3.24Å; L371-L375 WeakPolarHBondContact O-CG 3.14Å; L371-L375 PolarHBondContact O-N 3.4Å; L371-A388 HydrophobicContact CD1-CB 4.12Å; L371-I391 HydrophobicContact CB-CG2 4.23Å; L371-I391 HydrophobicContact CD1-CB 4.41Å; L371-I391 HydrophobicContact CD1-CG2 4.2Å; L371-V392 HydrophobicContact CD1-CG2 4.18Å; L371-V392 HydrophobicContact CD2-CG2 4.46Å
372S60.7Low55.6Low45 Ų4585.1 Ų85.132%0.31546%0.458SS..Hα-helixtrans-59.4-52.9173.7173.40000111.4M368 N369 T374 L375 Y376M368-S372 VanDerWaalsContact O-CB 3.26Å; M368-S372 WeakPolarHBondContact O-CB 3.31Å; M368-S372 PolarHBondContact O-N 2.71Å; N369-S372 WeakPolarHBondContact O-CB 3.34Å; N369-S372 PolarHBondContact O-N 3.02Å; S372-T374 VanDerWaalsContact C-N 3.3Å; S372-T374 PolarHBondContact O-N 2.67Å; S372-L375 CarbonylContact O-C 3.59Å; S372-L375 PolarHBondContact O-N 3.48Å; S372-L375 VanDerWaalsContact O-N 3.1Å; S372-Y376 VanDerWaalsContact O-CD2 3.28Å; S372-Y376 WeakPolarHBondContact O-CD2 3.4Å; S372-Y376 PolarHBondContact O-N 2.79Å; S372-Y376 WeakPolarHBondContact OG-CD2 3.36Å
373D61.2Low54.8Low110 Ų11082 Ų8259%0.58845%0.452SS*.Hα-helixtrans-63.2-36.4-179-71-17.5000112N369 Y376 S377N369-D373 PolarHBondContact O-N 3.44Å; D373-Y376 PolarHBondContact O-N 3.32Å; D373-S377 WeakPolarHBondContact O-CB 3.47Å; D373-S377 PolarHBondContact O-N 2.69Å
374T57.4Low54Low22 Ų2280.2 Ų80.214%0.13544%0.44CS..Hα-helixtrans-59.9-47.5171.8-59.10000111.1L370 L371 S372 S377 F384 P387 A388 I391L370-T374 WeakPolarHBondContact O-CB 3.18Å; L370-T374 PolarHBondContact O-N 3.33Å; L370-T374 PolarHBondContact O-OG1 3.48Å; L371-T374 PolarHBondContact O-N 2.83Å; S372-T374 VanDerWaalsContact C-N 3.3Å; S372-T374 PolarHBondContact O-N 2.67Å; T374-S377 PolarHBondContact O-N 3.4Å; T374-S377 PolarHBondContact O-OG 2.92Å; T374-F384 HydrophobicContact CG2-CD1 4.41Å; T374-P387 HydrophobicContact CG2-CB 3.97Å; T374-A388 HydrophobicContact CG2-CB 4.3Å; T374-I391 HydrophobicContact CG2-CD1 4.4Å; T374-I391 WeakPolarHBondContact OG1-CD1 3.39Å
375L56.1Low53.5Low119 Ų11980.4 Ų80.462%0.62345%0.446SS*.Hα-helixtrans-72.4-26.8-179.8-69.8168.7000113.9L371 S372L371-L375 HydrophobicContact CG-CD1 4.14Å; L371-L375 WeakPolarHBondContact O-CB 3.44Å; L371-L375 VanDerWaalsContact O-CG 3.24Å; L371-L375 WeakPolarHBondContact O-CG 3.14Å; L371-L375 PolarHBondContact O-N 3.4Å; S372-L375 CarbonylContact O-C 3.59Å; S372-L375 PolarHBondContact O-N 3.48Å; S372-L375 VanDerWaalsContact O-N 3.1Å
376Y53.9Low53.1Low166 Ų16681.1 Ų81.165%0.65145%0.448SS*.Hα-helixtrans-87.2-10.6175.9-84.2-69.6000114S372 D373 N378S372-Y376 VanDerWaalsContact O-CD2 3.28Å; S372-Y376 WeakPolarHBondContact O-CD2 3.4Å; S372-Y376 PolarHBondContact O-N 2.79Å; S372-Y376 WeakPolarHBondContact OG-CD2 3.36Å; D373-Y376 PolarHBondContact O-N 3.32Å; Y376-N378 PolarHBondContact O-N 3.22Å; Y376-N378 PolarHBondContact O-ND2 3.01Å
377S53.4Low52.9Low48 Ų4880 Ų8034%0.33644%0.441SS..  trans-68.8126.2178.273.50000111.1D373 T374 N379 F384D373-S377 WeakPolarHBondContact O-CB 3.47Å; D373-S377 PolarHBondContact O-N 2.69Å; T374-S377 PolarHBondContact O-N 3.4Å; T374-S377 PolarHBondContact O-OG 2.92Å; S377-N379 PolarHBondContact O-N 3.36Å; S377-F384 WeakPolarHBondContact OG-CE1 3.02Å
378N42.7Very low52.4Low148 Ų14879.7 Ų79.779%0.79144%0.439SS*.  trans-80.219.7-168.8-74-85.7000114.4Y376 L380Y376-N378 PolarHBondContact O-N 3.22Å; Y376-N378 PolarHBondContact O-ND2 3.01Å; N378-L380 PolarHBondContact O-N 3.38Å
379N45.7Very low52.2Low106 Ų10678.3 Ų78.357%0.56743%0.432SS*.  trans-9192.9178.2-75.3-10.8000109.6S377 D381 F384S377-N379 PolarHBondContact O-N 3.36Å; N379-D381 PolarHBondContact O-N 3.12Å; N379-F384 HydrophobicContact CB-CD2 4.18Å; N379-F384 HydrophobicContact CB-CE2 3.42Å; N379-F384 VanDerWaalsContact CB-CE2 3.42Å; N379-F384 HydrophobicContact CB-CZ 3.74Å; N379-F384 WeakPolarHBondContact O-CD2 3.41Å; N379-F384 WeakPolarHBondContact O-CE2 3.03Å
380L43.5Very low52.1Low170 Ų17076.9 Ų76.989%0.8942%0.424SS*.  trans-74.638.5177.8-7495.4000113.8N378N378-L380 PolarHBondContact O-N 3.38Å
381D39Very low52Low108 Ų10873.8 Ų73.858%0.57841%0.408SS*.  trans-83.9144.3174.5-91.3-48.6000111.5N379 S383 F384N379-D381 PolarHBondContact O-N 3.12Å; D381-S383 PolarHBondContact O-N 3.3Å; D381-F384 HydrophobicContact CB-CD2 4.42Å; D381-F384 PolarHBondContact O-N 3.23Å
382S42Very low51.9Low87 Ų8773.3 Ų73.361%0.60841%0.406SS*.THydrogen-bonded Turntrans-66.3-1.6-17556.40000114.9
383S44.5Very low51.9Low64 Ų6474.3 Ų74.345%0.44841%0.408SS..THydrogen-bonded Turntrans-75-21.716953.30000113.1D381 A385 T386 P387D381-S383 PolarHBondContact O-N 3.3Å; S383-A385 VanDerWaalsContact C-N 3.3Å; S383-A385 PolarHBondContact O-N 2.78Å; S383-T386 WeakPolarHBondContact O-CB 3.15Å; S383-T386 PolarHBondContact O-N 3.27Å; S383-T386 PolarHBondContact O-OG1 2.76Å; S383-P387 WeakPolarHBondContact O-CD 3.27Å
384F45.4Very low52.1Low50 Ų5076 Ų7622%0.21941%0.41CS..THydrogen-bonded Turntrans-68.1-18.3-168-93.3-90.5000116.8T374 S377 N379 D381 T386 P387T374-F384 HydrophobicContact CG2-CD1 4.41Å; S377-F384 WeakPolarHBondContact OG-CE1 3.02Å; N379-F384 HydrophobicContact CB-CD2 4.18Å; N379-F384 HydrophobicContact CB-CE2 3.42Å; N379-F384 VanDerWaalsContact CB-CE2 3.42Å; N379-F384 HydrophobicContact CB-CZ 3.74Å; N379-F384 WeakPolarHBondContact O-CD2 3.41Å; N379-F384 WeakPolarHBondContact O-CE2 3.03Å; D381-F384 HydrophobicContact CB-CD2 4.42Å; D381-F384 PolarHBondContact O-N 3.23Å; F384-T386 VanDerWaalsContact C-N 3.27Å; F384-T386 PolarHBondContact O-N 3.16Å; F384-P387 WeakPolarHBondContact O-CD 3.39Å
385A47.8Very low52.3Low30 Ų3078.8 Ų78.825%0.24842%0.421CS..Hα-helixtrans-60.9-39.8168.100000111.3S383 A388 E389S383-A385 VanDerWaalsContact C-N 3.3Å; S383-A385 PolarHBondContact O-N 2.78Å; A385-A388 PolarHBondContact O-N 2.96Å; A385-E389 WeakPolarHBondContact O-CB 3.46Å; A385-E389 PolarHBondContact O-N 3.25Å
386T51.3Low52.4Low75 Ų7573.5 Ų73.546%0.4639%0.394SS..Hα-helixtrans-64.7-45.6-173.9-9.40000114.2S383 F384 N390S383-T386 WeakPolarHBondContact O-CB 3.15Å; S383-T386 PolarHBondContact O-N 3.27Å; S383-T386 PolarHBondContact O-OG1 2.76Å; F384-T386 VanDerWaalsContact C-N 3.27Å; F384-T386 PolarHBondContact O-N 3.16Å; T386-N390 WeakPolarHBondContact O-CB 3.27Å; T386-N390 PolarHBondContact O-N 3.11Å; T386-N390 PolarHBondContact O-ND2 3.01Å
387P57.6Low52.6Low53 Ų5368.1 Ų68.134%0.34438%0.375SS..Hα-helixtrans-56.7-52.2171.6-29.836.5000113.1T374 S383 F384 E389 N390 I391T374-P387 HydrophobicContact CG2-CB 3.97Å; S383-P387 WeakPolarHBondContact O-CD 3.27Å; F384-P387 WeakPolarHBondContact O-CD 3.39Å; P387-E389 PolarHBondContact O-N 2.99Å; P387-N390 PolarHBondContact O-N 2.72Å; P387-N390 VanDerWaalsContact O-N 3.14Å; P387-I391 WeakPolarHBondContact O-CD1 3.37Å; P387-I391 VanDerWaalsContact O-CG1 3.27Å; P387-I391 WeakPolarHBondContact O-CG1 3.23Å; P387-I391 PolarHBondContact O-N 3.02Å
388A51.6Low52.8Low4 Ų466.7 Ų66.73%0.03337%0.369CS..Hα-helixtrans-62.2-42.6-179.800000112.3L371 T374 A385 N390 I391 V392L371-A388 HydrophobicContact CD1-CB 4.12Å; T374-A388 HydrophobicContact CG2-CB 4.3Å; A385-A388 PolarHBondContact O-N 2.96Å; A388-N390 VanDerWaalsContact C-N 3.32Å; A388-N390 PolarHBondContact O-N 2.71Å; A388-I391 PolarHBondContact O-N 2.87Å; A388-V392 WeakPolarHBondContact O-CG2 3.42Å; A388-V392 PolarHBondContact O-N 3.33Å
389E55.7Low53.5Low55 Ų5561.7 Ų61.726%0.25734%0.341SS..Hα-helixtrans-66.3-31.3175.9-170.5163.5-150.200111.8A385 P387 N393 K581A385-E389 WeakPolarHBondContact O-CB 3.46Å; A385-E389 PolarHBondContact O-N 3.25Å; P387-E389 PolarHBondContact O-N 2.99Å; E389-N393 WeakPolarHBondContact CG-ND2 3.47Å; E389-N393 VanDerWaalsContact O-CB 3.22Å; E389-N393 WeakPolarHBondContact O-CB 3.41Å; E389-N393 VanDerWaalsContact O-CG 3.29Å; E389-N393 PolarHBondContact O-N 3.04Å; E389-N393 PolarHBondContact O-ND2 3.01Å; E389-K581 IonicContact OE1-NZ 3.4Å; E389-K581 PolarHBondContact OE1-NZ 2.64Å; E389-K581 IonicContact OE2-NZ 2.67Å; E389-K581 PolarHBondContact OE2-NZ 2.77Å
390N61Low53.9Low62 Ų6257.7 Ų57.733%0.33232%0.32SS..Hα-helixtrans-71.7-44.9170.9-87.8-84.9000112.4T386 P387 A388 V392 N393 K394T386-N390 WeakPolarHBondContact O-CB 3.27Å; T386-N390 PolarHBondContact O-N 3.11Å; T386-N390 PolarHBondContact O-ND2 3.01Å; P387-N390 PolarHBondContact O-N 2.72Å; P387-N390 VanDerWaalsContact O-N 3.14Å; A388-N390 VanDerWaalsContact C-N 3.32Å; A388-N390 PolarHBondContact O-N 2.71Å; N390-V392 VanDerWaalsContact C-N 3.34Å; N390-V392 PolarHBondContact O-N 3.32Å; N390-N393 PolarHBondContact O-N 3.22Å; N390-K394 VanDerWaalsContact O-CB 3.29Å; N390-K394 WeakPolarHBondContact O-CB 3.34Å; N390-K394 PolarHBondContact O-N 3.38Å; N390-K394 VanDerWaalsContact OD1-CE 3.22Å; N390-K394 WeakPolarHBondContact OD1-CE 3.43Å; N390-K394 PolarHBondContact OD1-NZ 2.75Å
391I60.3Low54.1Low12 Ų1255.9 Ų55.96%0.06231%0.309CS..Iπ-helixtrans-59.1-47.1179.1-67.3159.5000109.7V367 L370 L371 T374 P387 A388 E395 L396V367-I391 HydrophobicContact CG1-CG2 3.66Å; L370-I391 HydrophobicContact CD2-CD1 4.09Å; L370-I391 HydrophobicContact CD2-CG1 4.04Å; L370-I391 HydrophobicContact CG-CD1 3.88Å; L370-I391 HydrophobicContact CG-CG1 4.37Å; L371-I391 HydrophobicContact CB-CG2 4.23Å; L371-I391 HydrophobicContact CD1-CB 4.41Å; L371-I391 HydrophobicContact CD1-CG2 4.2Å; T374-I391 HydrophobicContact CG2-CD1 4.4Å; T374-I391 WeakPolarHBondContact OG1-CD1 3.39Å; P387-I391 WeakPolarHBondContact O-CD1 3.37Å; P387-I391 VanDerWaalsContact O-CG1 3.27Å; P387-I391 WeakPolarHBondContact O-CG1 3.23Å; P387-I391 PolarHBondContact O-N 3.02Å; A388-I391 PolarHBondContact O-N 2.87Å; I391-E395 WeakPolarHBondContact O-CA 3.46Å; I391-E395 WeakPolarHBondContact O-CB 3.37Å; I391-E395 PolarHBondContact O-N 3.46Å; I391-L396 PolarHBondContact O-N 3.18Å
392V58.5Low54.5Low6 Ų656.4 Ų56.44%0.03631%0.312CS..Iπ-helixtrans-62.8-54175.5173.20000111.4L371 A388 N390 K394 I397 T570L371-V392 HydrophobicContact CD1-CG2 4.18Å; L371-V392 HydrophobicContact CD2-CG2 4.46Å; A388-V392 WeakPolarHBondContact O-CG2 3.42Å; A388-V392 PolarHBondContact O-N 3.33Å; N390-V392 VanDerWaalsContact C-N 3.34Å; N390-V392 PolarHBondContact O-N 3.32Å; V392-K394 PolarHBondContact O-N 2.91Å; V392-I397 WeakPolarHBondContact O-CG1 3.25Å; V392-I397 PolarHBondContact O-N 3.04Å; V392-T570 HydrophobicContact CG1-CG2 3.63Å
393N60.5Low54.6Low66 Ų6657.8 Ų57.835%0.35331%0.313SS..Iπ-helixtrans-73.3-23.7-171.8-72.3-53.7000114.9E389 N390E389-N393 WeakPolarHBondContact CG-ND2 3.47Å; E389-N393 VanDerWaalsContact O-CB 3.22Å; E389-N393 WeakPolarHBondContact O-CB 3.41Å; E389-N393 VanDerWaalsContact O-CG 3.29Å; E389-N393 PolarHBondContact O-N 3.04Å; E389-N393 PolarHBondContact O-ND2 3.01Å; N390-N393 PolarHBondContact O-N 3.22Å
394K65.4Low54.4Low145 Ų14561.6 Ų61.663%0.6333%0.328SS*.Iπ-helixtrans-106-45.9-178.1-66.8176.1173.7164.20113.4N390 V392 G398N390-K394 VanDerWaalsContact O-CB 3.29Å; N390-K394 WeakPolarHBondContact O-CB 3.34Å; N390-K394 PolarHBondContact O-N 3.38Å; N390-K394 VanDerWaalsContact OD1-CE 3.22Å; N390-K394 WeakPolarHBondContact OD1-CE 3.43Å; N390-K394 PolarHBondContact OD1-NZ 2.75Å; V392-K394 PolarHBondContact O-N 2.91Å; K394-G398 PolarHBondContact O-N 2.95Å
395E62.4Low53.7Low80 Ų8066.2 Ų66.237%0.37436%0.355SS..Iπ-helixtrans-92.8-53.3-171.5-54.6-177.117300110.4V367 L370 I391 G398 I399V367-E395 HydrophobicContact CG1-CB 3.84Å; V367-E395 HydrophobicContact CG2-CB 3.94Å; L370-E395 WeakPolarHBondContact CD2-OE2 3.46Å; I391-E395 WeakPolarHBondContact O-CA 3.46Å; I391-E395 WeakPolarHBondContact O-CB 3.37Å; I391-E395 PolarHBondContact O-N 3.46Å; E395-G398 PolarHBondContact O-N 2.77Å; E395-I399 WeakPolarHBondContact O-CB 3.17Å; E395-I399 WeakPolarHBondContact O-CD1 3.43Å; E395-I399 VanDerWaalsContact O-CG1 3.24Å; E395-I399 WeakPolarHBondContact O-CG1 3.16Å; E395-I399 PolarHBondContact O-N 3.32Å
396L57.4Low52.7Low9 Ų968 Ų685%0.04738%0.377CS..Iπ-helixtrans-69.8-48.5-176.3-157.374.2000112I364 V367 M368 I391 G398 I399 V400 T570I364-L396 HydrophobicContact CG2-CD1 4.45Å; V367-L396 HydrophobicContact CB-CD1 4.4Å; V367-L396 HydrophobicContact CG1-CB 4.19Å; V367-L396 HydrophobicContact CG1-CD1 3.89Å; M368-L396 HydrophobicContact SD-CD1 4.21Å; I391-L396 PolarHBondContact O-N 3.18Å; L396-G398 VanDerWaalsContact C-N 3.31Å; L396-G398 PolarHBondContact O-N 3.49Å; L396-I399 PolarHBondContact O-N 2.04Å; L396-V400 WeakPolarHBondContact O-CG2 3.29Å; L396-V400 PolarHBondContact O-N 2.92Å; L396-T570 HydrophobicContact CD2-CG2 4.1Å
397I59.5Low51.8Low52 Ų5270.2 Ų70.227%0.26739%0.39SS..Hα-helixtrans-64.5-37.1174.1-68.8-178.9000111V392 V400 M401V392-I397 WeakPolarHBondContact O-CG1 3.25Å; V392-I397 PolarHBondContact O-N 3.04Å; I397-V400 PolarHBondContact O-N 2.93Å; I397-M401 HydrophobicContact CG2-CG 3.77Å; I397-M401 VanDerWaalsContact O-CB 3.29Å; I397-M401 WeakPolarHBondContact O-CB 3.37Å; I397-M401 WeakPolarHBondContact O-CG 3.38Å; I397-M401 PolarHBondContact O-N 3.25Å
398G56.7Low50.4Low19 Ų1975.2 Ų75.220%0.19641%0.414CS..Hα-helixtrans-58.6-51175.500000112.3K394 E395 L396 V400 M401 D402K394-G398 PolarHBondContact O-N 2.95Å; E395-G398 PolarHBondContact O-N 2.77Å; L396-G398 VanDerWaalsContact C-N 3.31Å; L396-G398 PolarHBondContact O-N 3.49Å; G398-V400 PolarHBondContact O-N 3.07Å; G398-M401 PolarHBondContact O-N 3.35Å; G398-D402 WeakPolarHBondContact O-CB 3.49Å; G398-D402 PolarHBondContact O-N 2.89Å
399I56.9Low49.3Very low43 Ų4381.7 Ų81.722%0.22145%0.448CS..Hα-helixtrans-63.4-28.8179.2-68.4161.6000112.8N363 I364 V367 E395 L396N363-I399 HydrophobicContact CB-CD1 4.22Å; N363-I399 HydrophobicContact CB-CG1 4.34Å; N363-I399 HydrophobicContact CB-CG2 3.82Å; N363-I399 WeakPolarHBondContact O-CD1 3.48Å; I364-I399 HydrophobicContact CG1-CG2 3.76Å; V367-I399 HydrophobicContact CG2-CD1 3.57Å; E395-I399 WeakPolarHBondContact O-CB 3.17Å; E395-I399 WeakPolarHBondContact O-CD1 3.43Å; E395-I399 VanDerWaalsContact O-CG1 3.24Å; E395-I399 WeakPolarHBondContact O-CG1 3.16Å; E395-I399 PolarHBondContact O-N 3.32Å; L396-I399 PolarHBondContact O-N 2.04Å
400V54.8Low48.1Very low21 Ų2184.7 Ų84.713%0.12747%0.47CS..Hα-helixtrans-83.5-32.2178.9171.20000112.6L396 I397 G398 L563 L566L396-V400 WeakPolarHBondContact O-CG2 3.29Å; L396-V400 PolarHBondContact O-N 2.92Å; I397-V400 PolarHBondContact O-N 2.93Å; G398-V400 PolarHBondContact O-N 3.07Å; V400-L563 HydrophobicContact CG1-CD2 4.18Å; V400-L563 HydrophobicContact CG1-CG 4.21Å; V400-L566 HydrophobicContact CG2-CD2 3.71Å
401M48.7Very low46.6Very low133 Ų13386.7 Ų86.766%0.65549%0.489SS*.Hα-helixtrans-94.6-40.1-174.8-64.3-76.2-77.200113.2I397 G398 N403I397-M401 HydrophobicContact CG2-CG 3.77Å; I397-M401 VanDerWaalsContact O-CB 3.29Å; I397-M401 WeakPolarHBondContact O-CB 3.37Å; I397-M401 WeakPolarHBondContact O-CG 3.38Å; I397-M401 PolarHBondContact O-N 3.25Å; G398-M401 PolarHBondContact O-N 3.35Å; M401-N403 VanDerWaalsContact C-N 3.32Å; M401-N403 PolarHBondContact O-N 2.88Å
402D47.2Very low45.1Very low118 Ų11893 Ų9363%0.63152%0.523SS*.  trans-83.671.1-177.6-76.8-44.9000112G398 N404G398-D402 WeakPolarHBondContact O-CB 3.49Å; G398-D402 PolarHBondContact O-N 2.89Å; D402-N404 PolarHBondContact O-N 3.36Å
403N43.3Very low43.6Very low117 Ų117100.6 Ų100.663%0.62656%0.557SS**  trans-66.421.8169.4-95.8-42000114M401M401-N403 VanDerWaalsContact C-N 3.32Å; M401-N403 PolarHBondContact O-N 2.88Å
404N40Very low42.2Very low143 Ų143102.9 Ų102.977%0.76557%0.574SS**  trans-99.1118.7177.7-81.4-52.2000111.1D402 G406D402-N404 PolarHBondContact O-N 3.36Å; N404-G406 PolarHBondContact O-N 3.28Å
405N30.8Very low40.4Very low148 Ų148104.5 Ų104.579%0.79158%0.583SS**  trans-48.8125.5-178-74-73000114.6
406G28.2Very low38.9Very low68 Ų68105.8 Ų105.870%0.70160%0.602SS**  trans83.487.6136.300000118N404N404-G406 PolarHBondContact O-N 3.28Å
407T30.5Very low37.4Very low120 Ų120112.7 Ų112.774%0.73663%0.633SS**  trans-150.1133.2138.270000110.5N409T407-N409 VanDerWaalsContact C-N 3.28Å; T407-N409 PolarHBondContact O-N 3.23Å
408N28.9Very low35.9Very low159 Ų159116.3 Ų116.385%0.8565%0.653SS**  trans-76.574.5179.4-71.5-17.7000111.1T410N408-T410 VanDerWaalsContact C-N 3.3Å; N408-T410 PolarHBondContact O-N 3.3Å
409N29.6Very low34.7Very low139 Ų139123.5 Ų123.574%0.74369%0.686SS**  trans-92.350.6178.9-77.2-17.3000112.9T407 S411T407-N409 VanDerWaalsContact C-N 3.28Å; T407-N409 PolarHBondContact O-N 3.23Å; N409-S411 PolarHBondContact O-N 2.96Å
410T28.7Very low33.4Very low118 Ų118129.9 Ų129.972%0.72472%0.715SS**  trans-68.879.5158.349.30000108.8N408 N412N408-T410 VanDerWaalsContact C-N 3.3Å; N408-T410 PolarHBondContact O-N 3.3Å; T410-N412 PolarHBondContact O-N 2.9Å
411S30.2Very low32.4Very low105 Ų105136.6 Ų136.673%0.73475%0.75SS**  trans-73.295.5177.3-170.20000109.4N409 H413N409-S411 PolarHBondContact O-N 2.96Å; S411-H413 PolarHBondContact O-N 2.99Å
412N28.1Very low31.4Very low144 Ų144133 Ų13377%0.7775%0.748SS**  trans-68.276178.8-69.4-36.3000111.5T410 V414T410-N412 PolarHBondContact O-N 2.9Å; N412-V414 VanDerWaalsContact C-N 3.31Å; N412-V414 PolarHBondContact O-N 2.98Å; N412-V414 VanDerWaalsContact O-N 3.12Å
413H28.1Very low30.7Very low165 Ų165138.6 Ų138.676%0.76476%0.76SS**  trans-86.276.7170.5-146.3-45.4000111.1S411S411-H413 PolarHBondContact O-N 2.99Å
414V31.2Very low30Very low115 Ų115141.8 Ų141.870%0.69777%0.768SS**  trans-57.2144.3164.11770000109.2N412 S416N412-V414 VanDerWaalsContact C-N 3.31Å; N412-V414 PolarHBondContact O-N 2.98Å; N412-V414 VanDerWaalsContact O-N 3.12Å; V414-S416 PolarHBondContact O-N 3.49Å
415E27.1Very low29.7Very low178 Ų178142.5 Ų142.583%0.83277%0.767SS**  trans-67122.7172-65.7177.6113.200110.6
416S30.6Very low29.8Very low108 Ų108142.9 Ų142.976%0.75576%0.764SS**  trans-118101.1164.162.60000108.9V414V414-S416 PolarHBondContact O-N 3.49Å
417H26Very low29.8Very low153 Ų153146.8 Ų146.871%0.70877%0.769SS**  trans-63157.3177.7-124.5-95.5000112.3
418D28.6Very low29.9Very low128 Ų128148.1 Ų148.168%0.68478%0.776SS**  trans55.6108.4157.3-50.2-34.7000119.8
419L31.7Very low29.8Very low170 Ų170146 Ų14689%0.8977%0.774SS**  -174.6168.398.2-97165.6000113.6
420E29.9Very low30.1Very low177 Ų177145.1 Ų145.183%0.82778%0.776SS**  trans-90.5168.8-167.1-56.6177.9103.500115.6
421D32.6Very low30Very low162 Ų162143.8 Ų143.887%0.86678%0.776SS**  trans67.8135.4155.9-145.833.7000117.4
422G29.2Very low29.9Very low59 Ų59145.6 Ų145.661%0.60878%0.778SS**  cis169.5171.6-6.600000113.1
423R30.9Very low30.2Very low234 Ų234150.5 Ų150.588%0.88379%0.786SS**  trans72.297.3174.3-55.1-179.6178.6-174.3-0.6118.8
424K29.6Very low30.2Very low185 Ų185149.4 Ų149.480%0.80479%0.785SS**  35.9151.8112.1-63.6-175175-176.60121.4
425H33.6Very low30.3Very low157 Ų157150.9 Ų150.973%0.72779%0.794SS**  trans96.4132.9160.5-59.7-81.8000115.9
426Q33.1Very low30.5Very low157 Ų157147.2 Ų147.273%0.73478%0.784SS**  cis-165.5166.8-20-150.2163.4-22.500109.2
427D27.4Very low30.6Very low150 Ų150149.7 Ų149.780%0.80279%0.788SS**  trans-63.7140.4-172.9-47.2-99000116.3
428V32.8Very low31Very low148 Ų148148.4 Ų148.490%0.89779%0.786SS**  trans-143.8142.7146.7-1720000109.1
429S27.6Very low31.3Very low115 Ų115150.5 Ų150.580%0.80479%0.79SS**  trans-105.9178.1-175.5-117.60000113.2
430P35.1Very low31.4Very low120 Ų120148.2 Ų148.278%0.77977%0.774SS**  trans-102.6157.5-144.538.9-38.6000117.1
431A26.6Very low31.5Very low89 Ų89146.2 Ų146.274%0.73676%0.763SS**  trans-163.4153.5155.700000112.7
432D29Very low31.6Very low143 Ų143145.1 Ų145.177%0.76575%0.752SS**  trans43.3124.5155.3-59.3-27.7000122.4
433R33.1Very low31.7Very low248 Ų248149 Ų14994%0.93676%0.759SS**  -171.1134.896.1-98.9159.3-169-176.23115.3
434N29.3Very low31.8Very low142 Ų142143.4 Ų143.476%0.75975%0.753SS**  trans-71.9154168.5-67.3-54.8000112.6
435V33.2Very low32.2Very low145 Ų145140.5 Ų140.588%0.87975%0.754SS**  trans-136.5130.4139.8-177.70000109
436T29.8Very low32.1Very low102 Ų102137.7 Ų137.763%0.62675%0.752SS**  trans-129.5136.1-174.6-45.10000110.2
437L33.7Very low32Very low159 Ų159136.5 Ų136.583%0.83275%0.75SS**  trans-167.9144.4154.9-94.5123.2000108
438N34Very low32.1Very low126 Ų126137.3 Ų137.367%0.67475%0.749SS**  cis157.7127.4-16.9-106-21.1000105.5
439K34.7Very low32.1Very low173 Ų173135.9 Ų135.975%0.75274%0.743SS**  166.8129.5118.2-96.5-174.6168.1-122.30114.4
440E33.8Very low32.3Very low122 Ų122136.6 Ų136.657%0.5774%0.742SS**  trans58.2141135.6-66-177.587.100120.1
441K33.3Very low32Very low134 Ų134138.3 Ų138.358%0.58375%0.745SS**  cis-160.3147.912.7-132.6-175169.693.80112.4
442E33.9Very low32.3Very low139 Ų139140.1 Ų140.165%0.6575%0.747SS**  trans48.3139.2144.3-68.7161.1-18000121.2
443N31.8Very low32.3Very low140 Ų140138.8 Ų138.875%0.74974%0.744SS**  cis-161146.2-1.3-101.8-26.3000112.1
444P31.9Very low32.4Very low118 Ų118134.2 Ų134.277%0.76674%0.738SS**  trans-117.2-147.8171.833.3-14000112.7
445P38.8Very low32.3Very low124 Ų124131.3 Ų131.381%0.80573%0.729SS**  -116.1-178.3-84.340.2-26.3000113.5
446S30.4Very low32.3Very low98 Ų98135.4 Ų135.469%0.68573%0.728SS**  trans-178.8140.1154.2-164.40000115.5
447N32.2Very low32.2Very low132 Ų132137.9 Ų137.971%0.70674%0.737SS**  trans47.3154.6145.8-65.8-8.4000122.3
448Q29.6Very low32Very low167 Ų167133.9 Ų133.978%0.7873%0.727SS**  cis-162.2166.1-11.6-113.2177.3-4.400109.1
449P33.1Very low31.7Very low117 Ų117135.6 Ų135.676%0.7673%0.73SS**  trans-99.3146-176.837-32.3000115
450V31.9Very low31.4Very low131 Ų131135.1 Ų135.179%0.79473%0.731SS**  trans-145.7136.3170.6-178.30000111.8
451N28Very low31Very low156 Ų156136.4 Ų136.483%0.83474%0.742SS**  trans-107.9133.1166.1-88.4-22.6000110.4
452T32.1Very low30.7Very low126 Ų126136 Ų13677%0.77375%0.75SS**  trans-161.6118.6153.419.30000107.7
453T30.2Very low30.3Very low116 Ų116134 Ų13471%0.71275%0.751SS**  78101.762.2-55.40000113.6
454D34.1Very low30.2Very low152 Ų152136 Ų13681%0.81375%0.753SS**  trans-173158.9131.2-113.63.4000109.7
455S28.9Very low30Very low80 Ų80135.1 Ų135.156%0.55975%0.75SS**  cis-177.6147-38.4-102.60000108.3
456R32.3Very low29.6Very low232 Ų232134.7 Ų134.788%0.87574%0.741SS**  trans87.3144.8171.5-58.8168.9176.7-162.8-3.3116.8
457L28.5Very low29.5Very low153 Ų153138.5 Ų138.580%0.80175%0.745SS**  cis165.8163.9-26.3-112.6157.1000106.2
458A28.4Very low29.3Very low75 Ų75142.5 Ų142.562%0.6275%0.751SS**  trans74.485.6155.900000120.2
459H28Very low29.4Very low162 Ų162142.5 Ų142.575%0.7575%0.748SS**  72.5138.9109-67.1-51.8000123.5
460Q29.2Very low29.2Very low163 Ų163145.6 Ų145.676%0.76275%0.752SS**  trans79.896.2138.7-75.5170.510.800120.9
461N25.4Very low29Very low150 Ų150144 Ų14480%0.80275%0.747SS**  62.8138.1102.6-78.13.7000122.6
462V25.9Very low29Very low126 Ų126144.4 Ų144.476%0.76474%0.743SS**  trans89.2101.6140167.50000119.2
463S26.6Very low28.8Very low95 Ų95146.3 Ų146.366%0.66474%0.744SS**  trans92.3139.3131.1-89.10000123.4
464K29.2Very low28.6Very low183 Ų183151.3 Ų151.380%0.79675%0.749SS**  trans79.982.1140.6-71.5169.5-176.11770121
465S26.9Very low28.1Very low100 Ų100151.5 Ų151.570%0.69975%0.75SS**  89.9147.4107.580.50000121.9
466N29.8Very low28.1Very low115 Ų115152.3 Ų152.362%0.61576%0.762SS**  trans71.7112.3158-70.9-58.4000119.9
467K29.9Very low27.8Very low178 Ų178147.8 Ų147.877%0.77476%0.76SS**  45.4131.9117.1-60.2168.5-172159.30116.8
468R27.8Very low27.7Very low216 Ų216147.2 Ų147.282%0.81576%0.763SS**  cis-174.4163.228-137.8173178.4175.1-1.6110.5
469K32Very low27.7Very low167 Ų167150.2 Ų150.273%0.72676%0.764SS**  trans66107.1164.8-62.9-173.6174.8-171.50115.6
470Q28Very low27.8Very low181 Ų181148.4 Ų148.485%0.84676%0.76SS**  68.797.284.6-73.6177.1-49.600114.6
471S27Very low28Very low97 Ų97147.2 Ų147.268%0.67876%0.759SS**  -170149.8109.4-1580000112.8
472H28.4Very low28.2Very low166 Ų166143.9 Ų143.977%0.76975%0.748SS**  trans64.2118.6161-61.4-23.1000122.7
473Q28.2Very low28.6Very low166 Ų166141.6 Ų141.678%0.77673%0.731SS**  trans82.5118.7132.7-73.5-173.7-900122.2
474R25.3Very low28.7Very low221 Ų221143.8 Ų143.883%0.83474%0.735SS**  trans99.4129.9150-68.4175.8179.6-178.4-0.6119.4
475N25.6Very low28.9Very low156 Ų156143.8 Ų143.883%0.83473%0.73SS**SBendtrans76.8151.1162.2-58.20.1000117.7
476A27.6Very low29Very low96 Ų96144.4 Ų144.479%0.79373%0.73SS**  trans56.577.3-172.500000115T478A476-T478 PolarHBondContact O-N 2.85Å; A476-T478 VanDerWaalsContact O-N 3.1Å
477T25.6Very low29.2Very low138 Ų138142.2 Ų142.285%0.84772%0.724SS**  trans-64.7102.6151.5420000108.5Q479T477-Q479 PolarHBondContact O-N 2.96Å
478T27.8Very low29.7Very low140 Ų140141.3 Ų141.386%0.85972%0.715SS**  trans-56106.715230.60000107A476 D480A476-T478 PolarHBondContact O-N 2.85Å; A476-T478 VanDerWaalsContact O-N 3.1Å; T478-D480 PolarHBondContact O-N 3.48Å
479Q28.6Very low30.4Very low138 Ų138136.1 Ų136.165%0.64570%0.7SS**  trans-68.8127.1170.1-177.6162.6-28.200107.4T477 D481T477-Q479 PolarHBondContact O-N 2.96Å; Q479-D481 PolarHBondContact O-N 3.3Å; Q479-D481 VanDerWaalsContact O-N 3.14Å
480D28.7Very low30.9Very low125 Ų125132 Ų13267%0.66869%0.685SS**  trans-73101173.8-161.9-23.8000107T478 S482T478-D480 PolarHBondContact O-N 3.48Å; D480-S482 PolarHBondContact O-N 3.13Å; D480-S482 PolarHBondContact OD1-OG 2.96Å
481D33.2Very low31.3Very low138 Ų138127.7 Ų127.774%0.73867%0.671SS**  trans-69.716.2-177.4-88.5-19.3000113Q479 N483Q479-D481 PolarHBondContact O-N 3.3Å; Q479-D481 VanDerWaalsContact O-N 3.14Å; D481-N483 PolarHBondContact O-N 2.89Å
482S29.7Very low31.8Very low80 Ų80126.5 Ų126.556%0.55966%0.66SS**  trans-67.558.3161.270.40000111.7D480 N484D480-S482 PolarHBondContact O-N 3.13Å; D480-S482 PolarHBondContact OD1-OG 2.96Å; S482-N484 PolarHBondContact O-N 3.48Å
483N35Very low31.9Very low78 Ų78123.3 Ų123.342%0.41765%0.649SS.*  trans-6984.2174-92.526.1000109.7D481 W485 E502D481-N483 PolarHBondContact O-N 2.89Å; N483-W485 PolarHBondContact O-N 2.83Å; N483-E502 PolarHBondContact ND2-OE2 3.34Å
484N28.8Very low32.2Very low140 Ų140120.1 Ų120.175%0.74965%0.645SS**  trans-71.963.7-173.9-174.311.9000112.4S482S482-N484 PolarHBondContact O-N 3.48Å
485W33Very low32.4Very low183 Ų183113.1 Ų113.169%0.69362%0.618SS**  trans-101100.8157-76.773.7000106.9N483 S487N483-W485 PolarHBondContact O-N 2.83Å; W485-S487 PolarHBondContact O-N 3.16Å; W485-S487 VanDerWaalsContact O-N 3.15Å
486V29.4Very low32.9Very low114 Ų114109.3 Ų109.369%0.69160%0.601SS**  trans-47122.5171.8176.80000108.5R488V486-R488 WeakPolarHBondContact O-CG 3.4Å; V486-R488 PolarHBondContact O-N 2.8Å
487S34.5Very low33.6Very low69 Ų69107.2 Ų107.248%0.48358%0.578SS.*  trans-51.3105172.6-57.70000108.2W485 E489W485-S487 PolarHBondContact O-N 3.16Å; W485-S487 VanDerWaalsContact O-N 3.15Å; S487-E489 PolarHBondContact O-N 2.92Å
488R40.3Very low34.6Very low159 Ų159107.7 Ų107.760%0.657%0.568SS**  trans-73.299.1-171.1-75.6-170.4-174.5177.93.7108.7V486 I490 L499V486-R488 WeakPolarHBondContact O-CG 3.4Å; V486-R488 PolarHBondContact O-N 2.8Å; R488-I490 PolarHBondContact O-N 3.17Å; R488-L499 HydrophobicContact CB-CB 4.34Å; R488-L499 HydrophobicContact CB-CD1 3.76Å; R488-L499 HydrophobicContact CB-CG 4.48Å; R488-L499 WeakPolarHBondContact O-CB 3.34Å; R488-L499 WeakPolarHBondContact O-CG 3.16Å; R488-L499 PolarHBondContact O-N 3.29Å; R488-L499 VanDerWaalsContact O-N 3.13Å
489E41.2Very low35.6Very low107 Ų107103.3 Ų103.350%0.554%0.539SS..EExtended strand (participates in β ladder)trans-76.5100.3172.3-81.5-175.7-177.500108.8S487 T496 V497 K498S487-E489 PolarHBondContact O-N 2.92Å; E489-T496 HydrophobicContact CB-CG2 3.5Å; E489-T496 VanDerWaalsContact CB-CG2 3.5Å; E489-T496 HydrophobicContact CG-CG2 3.66Å; E489-V497 WeakPolarHBondContact CA-O 3.31Å; E489-K498 HydrophobicContact CG-CG 3.76Å; E489-K498 WeakPolarHBondContact OE1-CE 3.02Å; E489-K498 IonicContact OE1-NZ 3.63Å
490I43.2Very low36.5Very low80 Ų8099.6 Ų99.641%0.4153%0.527SS..EExtended strand (participates in β ladder)trans-85.1116.9172.5-58.4-175.8000107.6R488 V492 V497 L499R488-I490 PolarHBondContact O-N 3.17Å; I490-V492 HydrophobicContact CG2-CG2 3.82Å; I490-V497 PolarHBondContact N-O 3.02Å; I490-V497 PolarHBondContact O-N 2.92Å; I490-L499 HydrophobicContact CD1-CD1 3.68Å; I490-L499 HydrophobicContact CD1-CG 4.22Å; I490-L499 HydrophobicContact CG1-CD1 4.01Å; I490-L499 HydrophobicContact CG1-CG 4.4Å
491T37.3Very low37.6Very low91 Ų9198.1 Ų98.156%0.55852%0.519SS*.EExtended strand (participates in β ladder)trans-95.7111.1174.1-54.30000110.4R495T491-R495 CarbonylContact C-O 3.58Å; T491-R495 VanDerWaalsContact CA-O 3.27Å; T491-R495 WeakPolarHBondContact CA-O 3.44Å
492V35.8Very low38.2Very low71 Ų7194.4 Ų94.443%0.4350%0.497SS..EExtended strand (participates in β ladder)trans-116.3133.8172.5-171.60000108.2I490 S494 R495I490-V492 HydrophobicContact CG2-CG2 3.82Å; V492-S494 PolarHBondContact O-N 3.47Å; V492-R495 PolarHBondContact N-O 2.76Å; V492-R495 WeakPolarHBondContact O-CA 3.23Å; V492-R495 WeakPolarHBondContact O-CB 3Å; V492-R495 PolarHBondContact O-N 3.42Å
493N31.3Very low39.3Very low100 Ų10098 Ų9854%0.53550%0.503SS..THydrogen-bonded Turntrans47.738.6174.4-68-16.4000115.3R495 E524 K542N493-R495 VanDerWaalsContact C-N 3.33Å; N493-E524 PolarHBondContact ND2-OE2 3.06Å; N493-K542 PolarHBondContact O-NZ 2.89Å; N493-K542 VanDerWaalsContact O-NZ 3.16Å
494S33.9Very low40.2Very low99 Ų9996 Ų9669%0.69250%0.497SS*.THydrogen-bonded Turntrans65.718.4-173.5630000116.7V492 K542V492-S494 PolarHBondContact O-N 3.47Å; S494-K542 PolarHBondContact OG-NZ 3.03Å
495R30.8Very low41.3Very low73 Ų7392.8 Ų92.828%0.27548%0.478SS..EExtended strand (participates in β ladder)trans-110.9129.2173-67.4177.4156154.1-3.8110.6T491 V492 N493 E524 S543T491-R495 CarbonylContact C-O 3.58Å; T491-R495 VanDerWaalsContact CA-O 3.27Å; T491-R495 WeakPolarHBondContact CA-O 3.44Å; V492-R495 PolarHBondContact N-O 2.76Å; V492-R495 WeakPolarHBondContact O-CA 3.23Å; V492-R495 WeakPolarHBondContact O-CB 3Å; V492-R495 PolarHBondContact O-N 3.42Å; N493-R495 VanDerWaalsContact C-N 3.33Å; R495-E524 IonicContact CZ-OE1 3.68Å; R495-E524 IonicContact NH1-OE1 3.89Å; R495-E524 PolarHBondContact NH1-OE1 3.12Å; R495-S543 VanDerWaalsContact CZ-O 3.25Å; R495-S543 PolarHBondContact NH1-O 3.27Å; R495-S543 PolarHBondContact NH2-O 3.17Å
496T34.8Very low42.2Very low77 Ų7789.7 Ų89.747%0.47247%0.47SS..EExtended strand (participates in β ladder)trans-101.8107.4-176.9-51.10000111.2E489E489-T496 HydrophobicContact CB-CG2 3.5Å; E489-T496 VanDerWaalsContact CB-CG2 3.5Å; E489-T496 HydrophobicContact CG-CG2 3.66Å
497V42.1Very low43.4Very low51 Ų5188.8 Ų88.831%0.30946%0.461SS..EExtended strand (participates in β ladder)trans-91.9120176.9-177.60000109.6E489 I490 L499E489-V497 WeakPolarHBondContact CA-O 3.31Å; I490-V497 PolarHBondContact N-O 3.02Å; I490-V497 PolarHBondContact O-N 2.92Å; V497-L499 PolarHBondContact O-N 2.9Å
498K47.5Very low44.2Very low148 Ų14887.3 Ų87.364%0.64345%0.447SS*.EExtended strand (participates in β ladder)trans-81112.2173.3-77.8176173.3173.30110.2E489E489-K498 HydrophobicContact CG-CG 3.76Å; E489-K498 WeakPolarHBondContact OE1-CE 3.02Å; E489-K498 IonicContact OE1-NZ 3.63Å
499L48Very low44.5Very low49 Ų4983.6 Ų83.626%0.25744%0.436SS..PPolyproline II helixtrans-67.3147.8174-75.1174.6000112.4R488 I490 V497 L520R488-L499 HydrophobicContact CB-CB 4.34Å; R488-L499 HydrophobicContact CB-CD1 3.76Å; R488-L499 HydrophobicContact CB-CG 4.48Å; R488-L499 WeakPolarHBondContact O-CB 3.34Å; R488-L499 WeakPolarHBondContact O-CG 3.16Å; R488-L499 PolarHBondContact O-N 3.29Å; R488-L499 VanDerWaalsContact O-N 3.13Å; I490-L499 HydrophobicContact CD1-CD1 3.68Å; I490-L499 HydrophobicContact CD1-CG 4.22Å; I490-L499 HydrophobicContact CG1-CD1 4.01Å; I490-L499 HydrophobicContact CG1-CG 4.4Å; V497-L499 PolarHBondContact O-N 2.9Å; L499-L520 HydrophobicContact CD2-CD2 4.11Å
500P48.3Very low45Very low59 Ų5985.8 Ų85.838%0.38345%0.447SS..PPolyproline II helixtrans-57.6143.7177.7-25.335.3000113.2A504 M505 M508P500-A504 HydrophobicContact CB-CB 3.84Å; P500-M505 HydrophobicContact CB-CG 4.45Å; P500-M508 HydrophobicContact CB-CE 3.93Å; P500-M508 HydrophobicContact CG-CE 3.98Å
501N50.6Low45.2Very low95 Ų9588.2 Ų88.251%0.50846%0.46SS..PPolyproline II helixtrans-74.2168.117668.431.4000112.1K503 A504 M505N501-K503 PolarHBondContact O-N 2.96Å; N501-K503 VanDerWaalsContact O-N 3.14Å; N501-K503 WeakPolarHBondContact OD1-CB 3.39Å; N501-K503 PolarHBondContact OD1-N 3.16Å; N501-A504 WeakPolarHBondContact O-CB 3.43Å; N501-A504 PolarHBondContact O-N 3.26Å; N501-A504 PolarHBondContact OD1-N 2.88Å; N501-M505 PolarHBondContact O-N 2.89Å
502E45.9Very low45.8Very low59 Ų5987.3 Ų87.328%0.27645%0.448SS..Hα-helixtrans-56.2-32.9-177.8-166.6-164.9149.900113.3N483 M505 K506N483-E502 PolarHBondContact ND2-OE2 3.34Å; E502-M505 PolarHBondContact O-N 3.01Å; E502-K506 HydrophobicContact CG-CD 4.3Å; E502-K506 WeakPolarHBondContact O-CB 3.5Å; E502-K506 WeakPolarHBondContact O-CG 3.4Å; E502-K506 PolarHBondContact O-N 3.28Å; E502-K506 VanDerWaalsContact OE1-CE 3.25Å; E502-K506 WeakPolarHBondContact OE1-CE 3.33Å; E502-K506 IonicContact OE1-NZ 3.32Å; E502-K506 PolarHBondContact OE1-NZ 3.27Å
503K53.9Low46.3Very low157 Ų15788.9 Ų88.968%0.68346%0.46SS*.Hα-helixtrans-69.4-42.1177.1-171.9177-178.8178.40111.4N501 K506 N507N501-K503 PolarHBondContact O-N 2.96Å; N501-K503 VanDerWaalsContact O-N 3.14Å; N501-K503 WeakPolarHBondContact OD1-CB 3.39Å; N501-K503 PolarHBondContact OD1-N 3.16Å; K503-K506 PolarHBondContact O-N 3.4Å; K503-N507 PolarHBondContact O-N 2.97Å; K503-N507 PolarHBondContact O-OD1 2.92Å
504A53.2Low47Very low36 Ų3689.5 Ų89.530%0.29846%0.463SS..Hα-helixtrans-66.2-41.5172.700000111.7P500 N501 N507 M508P500-A504 HydrophobicContact CB-CB 3.84Å; N501-A504 WeakPolarHBondContact O-CB 3.43Å; N501-A504 PolarHBondContact O-N 3.26Å; N501-A504 PolarHBondContact OD1-N 2.88Å; A504-N507 PolarHBondContact O-N 3.01Å; A504-M508 WeakPolarHBondContact O-CG 3.43Å; A504-M508 PolarHBondContact O-N 3.41Å
505M51.5Low47.2Very low71 Ų7187.6 Ų87.635%0.3546%0.459SS..Hα-helixtrans-63-41.4173.9-72.9-149.476.700112.7P500 N501 E502 N507 M508 H509 P518P500-M505 HydrophobicContact CB-CG 4.45Å; N501-M505 PolarHBondContact O-N 2.89Å; E502-M505 PolarHBondContact O-N 3.01Å; M505-N507 VanDerWaalsContact C-N 3.34Å; M505-N507 PolarHBondContact O-N 2.87Å; M505-M508 HydrophobicContact CG-CE 4.23Å; M505-M508 CarbonylContact O-C 3.56Å; M505-M508 PolarHBondContact O-N 3.25Å; M505-M508 VanDerWaalsContact O-N 3.16Å; M505-H509 PolarHBondContact O-N 2.03Å; M505-H509 PolarHBondContact O-ND1 2.91Å; M505-P518 HydrophobicContact CE-CG 4.49Å
506K52.8Low47.8Very low119 Ų11987.2 Ų87.252%0.51746%0.46SS..Hα-helixtrans-63.5-36.8175-81.7171.5167.9170.50112.8E502 K503 H509E502-K506 HydrophobicContact CG-CD 4.3Å; E502-K506 WeakPolarHBondContact O-CB 3.5Å; E502-K506 WeakPolarHBondContact O-CG 3.4Å; E502-K506 PolarHBondContact O-N 3.28Å; E502-K506 VanDerWaalsContact OE1-CE 3.25Å; E502-K506 WeakPolarHBondContact OE1-CE 3.33Å; E502-K506 IonicContact OE1-NZ 3.32Å; E502-K506 PolarHBondContact OE1-NZ 3.27Å; K503-K506 PolarHBondContact O-N 3.4Å; K506-H509 PolarHBondContact O-N 2.71Å
507N55.1Low48Very low94 Ų9489.3 Ų89.350%0.50347%0.468SS..Hα-helixtrans-67.9-39.2171.4-71.69.9000111.5K503 A504 M505 H509 Q510K503-N507 PolarHBondContact O-N 2.97Å; K503-N507 PolarHBondContact O-OD1 2.92Å; A504-N507 PolarHBondContact O-N 3.01Å; M505-N507 VanDerWaalsContact C-N 3.34Å; M505-N507 PolarHBondContact O-N 2.87Å; N507-H509 VanDerWaalsContact C-N 3.34Å; N507-H509 PolarHBondContact O-N 3.18Å; N507-Q510 WeakPolarHBondContact O-CB 3.12Å; N507-Q510 PolarHBondContact O-N 2.82Å
508M50Low47.8Very low38 Ų3888.1 Ų88.119%0.18746%0.461CS..Hα-helixtrans-67.7-30.1173.8-70.8-174.3-69.100113P500 A504 M505 Q510 L511 F512P500-M508 HydrophobicContact CB-CE 3.93Å; P500-M508 HydrophobicContact CG-CE 3.98Å; A504-M508 WeakPolarHBondContact O-CG 3.43Å; A504-M508 PolarHBondContact O-N 3.41Å; M505-M508 HydrophobicContact CG-CE 4.23Å; M505-M508 CarbonylContact O-C 3.56Å; M505-M508 PolarHBondContact O-N 3.25Å; M505-M508 VanDerWaalsContact O-N 3.16Å; M508-Q510 PolarHBondContact O-N 2.95Å; M508-L511 WeakPolarHBondContact O-CA 3.1Å; M508-L511 WeakPolarHBondContact O-CB 3.33Å; M508-L511 PolarHBondContact O-N 2.05Å; M508-F512 VanDerWaalsContact O-CD2 3.32Å; M508-F512 WeakPolarHBondContact O-CD2 3.11Å; M508-F512 PolarHBondContact O-N 2.83Å; M508-F512 VanDerWaalsContact O-N 3.11Å
509H48.1Very low47.5Very low81 Ų8188.7 Ų88.738%0.37546%0.461SS..THydrogen-bonded Turntrans-65.3-12.6170.3-75.537.3000113.2M505 K506 N507 F512M505-H509 PolarHBondContact O-N 2.03Å; M505-H509 PolarHBondContact O-ND1 2.91Å; K506-H509 PolarHBondContact O-N 2.71Å; N507-H509 VanDerWaalsContact C-N 3.34Å; N507-H509 PolarHBondContact O-N 3.18Å; H509-F512 CarbonylContact O-C 3.1Å
510Q50.5Low47Very low154 Ų15489.4 Ų89.472%0.7247%0.465SS*.THydrogen-bonded Turntrans-84.7-19168.8-60.4177.7-17.500112.7N507 M508N507-Q510 WeakPolarHBondContact O-CB 3.12Å; N507-Q510 PolarHBondContact O-N 2.82Å; M508-Q510 PolarHBondContact O-N 2.95Å
511L48.8Very low46.6Very low131 Ų13192 Ų9269%0.68647%0.471SS*.THydrogen-bonded Turntrans-83.4-27.4170.7-58.3173.7000111.8M508 P513M508-L511 WeakPolarHBondContact O-CA 3.1Å; M508-L511 WeakPolarHBondContact O-CB 3.33Å; M508-L511 PolarHBondContact O-N 2.05Å; L511-P513 VanDerWaalsContact C-CD 3.45Å; L511-P513 WeakPolarHBondContact O-CD 3.4Å
512F49.8Very low45.9Very low71 Ų7191 Ų9131%0.31147%0.466SS..SBendtrans-112.872.6177.4-58.4-71000111.4M508 H509 N514 G515 P518M508-F512 VanDerWaalsContact O-CD2 3.32Å; M508-F512 WeakPolarHBondContact O-CD2 3.11Å; M508-F512 PolarHBondContact O-N 2.83Å; M508-F512 VanDerWaalsContact O-N 3.11Å; H509-F512 CarbonylContact O-C 3.1Å; F512-N514 PolarHBondContact O-N 2.78Å; F512-G515 PolarHBondContact O-N 2.79Å; F512-P518 HydrophobicContact CE2-CB 4.13Å
513P45.1Very low45.5Very low105 Ų10592.4 Ų92.468%0.68247%0.473SS*.THydrogen-bonded Turntrans-64.3-12.2-169.926.8-36.9000115.1L511L511-P513 VanDerWaalsContact C-CD 3.45Å; L511-P513 WeakPolarHBondContact O-CD 3.4Å
514N46.1Very low44.6Very low112 Ų11288.7 Ų88.760%0.59946%0.458SS*.THydrogen-bonded Turntrans-85.5-4.1-178.3-62.7-23.7000113.9F512F512-N514 PolarHBondContact O-N 2.78Å
515G39.2Very low43.7Very low59 Ų5991 Ų9161%0.60846%0.461SS*.  trans77.816.1176.100000115.5F512F512-G515 PolarHBondContact O-N 2.79Å
516E41.9Very low43Very low65 Ų6595 Ų9530%0.30448%0.484SS..PPolyproline II helixtrans-76144.1174.2-68.2163.3-162.400110.3S552 R554E516-S552 PolarHBondContact OE2-OG 3.31Å; E516-R554 IonicContact OE1-CZ 2.66Å; E516-R554 IonicContact OE1-NE 3.72Å; E516-R554 PolarHBondContact OE1-NE 3.04Å; E516-R554 VanDerWaalsContact OE1-NE 3.11Å; E516-R554 IonicContact OE1-NH2 3.65Å; E516-R554 PolarHBondContact OE1-NH2 3.47Å; E516-R554 IonicContact OE2-NE 3.11Å
517L39.8Very low42.2Very low121 Ų12192.8 Ų92.863%0.63448%0.48SS*.PPolyproline II helixtrans-83123.3-179.8-75.7167.6000110.2Y519L517-Y519 PolarHBondContact O-N 3Å
518P38.6Very low41.3Very low26 Ų2695.3 Ų95.317%0.16949%0.489CS..PPolyproline II helixtrans-72.7126.9179.429.5-34.5000111M505 F512 F550M505-P518 HydrophobicContact CE-CG 4.49Å; F512-P518 HydrophobicContact CE2-CB 4.13Å; P518-F550 HydrophobicContact CB-CB 4.42Å; P518-F550 HydrophobicContact CB-CD1 3.91Å; P518-F550 HydrophobicContact CB-CG 4.49Å
519Y39.5Very low40.7Very low160 Ų16098.1 Ų98.163%0.62751%0.513SS*.EExtended strand (participates in β ladder)trans-82.6140173.6-69.4-86.9000110.6L517 F550L517-Y519 PolarHBondContact O-N 3Å; Y519-F550 VanDerWaalsContact O-CA 3.31Å; Y519-F550 WeakPolarHBondContact O-CA 3.43Å; Y519-F550 VanDerWaalsContact O-CD1 3.25Å; Y519-F550 WeakPolarHBondContact O-CD1 3.23Å
520L38.4Very low40Very low65 Ų65103.3 Ų103.334%0.3453%0.53SS..EExtended strand (participates in β ladder)trans-96.4116.7177.8-176.480.4000109.6L499 L522 V548 F550L499-L520 HydrophobicContact CD2-CD2 4.11Å; L520-L522 HydrophobicContact CD2-CD1 4.03Å; L520-V548 HydrophobicContact CD1-CG1 3.44Å; L520-V548 VanDerWaalsContact CD1-CG1 3.44Å; L520-V548 HydrophobicContact CG-CG1 4.34Å; L520-F550 HydrophobicContact CB-CE1 4.19Å; L520-F550 HydrophobicContact CD1-CD1 4.32Å; L520-F550 HydrophobicContact CD1-CE1 3.51Å; L520-F550 HydrophobicContact CD1-CE2 4.31Å; L520-F550 HydrophobicContact CD1-CZ 3.5Å; L520-F550 VanDerWaalsContact CD1-CZ 3.5Å; L520-F550 HydrophobicContact CG-CE1 4.49Å
521E39.3Very low39.4Very low112 Ų112101.4 Ų101.452%0.52353%0.525SS..EExtended strand (participates in β ladder)trans-108.7142.7176.6-171.5165.8-135.200110.9S549E521-S549 PolarHBondContact N-O 2.91Å; E521-S549 PolarHBondContact O-N 2.8Å
522L37.3Very low38.8Very low75 Ų75102.8 Ų102.839%0.39353%0.533SS..EExtended strand (participates in β ladder)trans-137.8106.5-165.9-86.8157.4000110.2L520 L545 V548L520-L522 HydrophobicContact CD2-CD1 4.03Å; L522-L545 HydrophobicContact CD2-CD1 4.5Å; L522-L545 HydrophobicContact CD2-CD2 4.43Å; L522-V548 HydrophobicContact CD2-CG2 3.93Å
523E35.9Very low38.3Very low89 Ų89104.1 Ų104.142%0.41655%0.547SS..EExtended strand (participates in β ladder)trans-94.9101.9178.7-159.2-167.2167.100111.5K525 Q546E523-K525 VanDerWaalsContact CD-NZ 3.33Å; E523-K525 VanDerWaalsContact OE1-CE 3.26Å; E523-K525 WeakPolarHBondContact OE1-CE 2.8Å; E523-K525 IonicContact OE1-NZ 3.41Å; E523-K525 PolarHBondContact OE1-NZ 2.85Å; E523-K525 IonicContact OE2-NZ 2.74Å; E523-K525 PolarHBondContact OE2-NZ 3.19Å; E523-Q546 PolarHBondContact O-N 3.47Å
524E36.6Very low38.1Very low79 Ų79104.8 Ų104.837%0.36955%0.549SS..EExtended strand (participates in β ladder)trans-97.6105.8171.7-166.8158.2-115.600109.5N493 R495 L545N493-E524 PolarHBondContact ND2-OE2 3.06Å; R495-E524 IonicContact CZ-OE1 3.68Å; R495-E524 IonicContact NH1-OE1 3.89Å; R495-E524 PolarHBondContact NH1-OE1 3.12Å; E524-L545 HydrophobicContact CB-CD2 3.66Å; E524-L545 HydrophobicContact CG-CD2 4.03Å
525K33.7Very low37.7Very low84 Ų84108.6 Ų108.637%0.36556%0.563SS.*  trans-86.9139.7176.7-79.4-169.4172.182.80111.6E523 T527 S543E523-K525 VanDerWaalsContact CD-NZ 3.33Å; E523-K525 VanDerWaalsContact OE1-CE 3.26Å; E523-K525 WeakPolarHBondContact OE1-CE 2.8Å; E523-K525 IonicContact OE1-NZ 3.41Å; E523-K525 PolarHBondContact OE1-NZ 2.85Å; E523-K525 IonicContact OE2-NZ 2.74Å; E523-K525 PolarHBondContact OE2-NZ 3.19Å; K525-T527 PolarHBondContact O-N 2.91Å; K525-S543 WeakPolarHBondContact O-CB 3.33Å; K525-S543 PolarHBondContact O-OG 3.14Å
526D36.2Very low37.5Very low155 Ų155108.3 Ų108.383%0.82956%0.56SS**  trans-79.790.3168.4-82.8-36.3000111.3Q528D526-Q528 PolarHBondContact O-N 3.42Å
527T37Very low37.3Very low73 Ų73115.4 Ų115.445%0.44859%0.59SS.*  trans-86.394.416762.50000109.3K525 S529 S543K525-T527 PolarHBondContact O-N 2.91Å; T527-S529 VanDerWaalsContact C-N 3.26Å; T527-S529 PolarHBondContact O-N 3.36Å; T527-S543 PolarHBondContact N-OG 3.08Å; T527-S543 WeakPolarHBondContact OG1-CA 3.34Å; T527-S543 WeakPolarHBondContact OG1-CB 3.33Å; T527-S543 PolarHBondContact OG1-OG 2.62Å
528Q35.8Very low37.1Very low146 Ų146117.8 Ų117.868%0.68260%0.597SS**  trans-70.384.8168.3-66.8-169.611.900110.1D526 Y530D526-Q528 PolarHBondContact O-N 3.42Å; Q528-Y530 HydrophobicContact CB-CD2 4.26Å; Q528-Y530 HydrophobicContact CB-CE2 3.74Å; Q528-Y530 WeakPolarHBondContact O-CD2 3.49Å; Q528-Y530 PolarHBondContact O-N 3.2Å; Q528-Y530 PolarHBondContact OE1-OH 2.77Å
529S36.4Very low37Very low98 Ų98123.3 Ų123.369%0.68562%0.624SS**  trans-73.9107.7169.4-1710000109.5T527T527-S529 VanDerWaalsContact C-N 3.26Å; T527-S529 PolarHBondContact O-N 3.36Å
530Y34.9Very low36.8Very low190 Ų190121 Ų12175%0.74563%0.629SS**  trans-89.699.5167.8-72.1-91.3000108.5Q528 D532Q528-Y530 HydrophobicContact CB-CD2 4.26Å; Q528-Y530 HydrophobicContact CB-CE2 3.74Å; Q528-Y530 WeakPolarHBondContact O-CD2 3.49Å; Q528-Y530 PolarHBondContact O-N 3.2Å; Q528-Y530 PolarHBondContact OE1-OH 2.77Å; Y530-D532 PolarHBondContact O-N 2.68Å
531D37.5Very low36.9Very low114 Ų114125.9 Ų125.961%0.6165%0.65SS**  trans-76.9113.2168.7-168.2-37.6000108.5T533D531-T533 PolarHBondContact O-N 2.78Å; D531-T533 WeakPolarHBondContact OD1-CB 3.46Å; D531-T533 VanDerWaalsContact OD1-CG2 3.3Å; D531-T533 WeakPolarHBondContact OD1-CG2 3.25Å; D531-T533 PolarHBondContact OD1-N 2.77Å; D531-T533 PolarHBondContact OD1-OG1 3.44Å
532D36.2Very low37Very low160 Ų160127 Ų12786%0.85665%0.653SS**  trans-83.635.1-169-149.317.9000112.5Y530 V534Y530-D532 PolarHBondContact O-N 2.68Å; D532-V534 PolarHBondContact O-N 2.83Å
533T39.9Very low37Very low98 Ų98124.1 Ų124.160%0.60164%0.639SS**  trans-86.4105-176.832.30000112.3D531 H535D531-T533 PolarHBondContact O-N 2.78Å; D531-T533 WeakPolarHBondContact OD1-CB 3.46Å; D531-T533 VanDerWaalsContact OD1-CG2 3.3Å; D531-T533 WeakPolarHBondContact OD1-CG2 3.25Å; D531-T533 PolarHBondContact OD1-N 2.77Å; D531-T533 PolarHBondContact OD1-OG1 3.44Å; T533-H535 PolarHBondContact O-N 2.95Å
534V40.6Very low37.1Very low120 Ų120123.7 Ų123.773%0.72764%0.643SS**SBendtrans-60.7124.9178.8-170.20000111.2D532D532-V534 PolarHBondContact O-N 2.83Å
535H37.4Very low37.1Very low191 Ų191122.9 Ų122.988%0.88464%0.642SS**SBendtrans8064.8176.9-48.5-54.4000118.4T533T533-H535 PolarHBondContact O-N 2.95Å
536G35.3Very low37.5Very low54 Ų54125.3 Ų125.356%0.55765%0.654SS**  trans-160.5130.6162.900000113.8H538G536-H538 PolarHBondContact O-N 3.02Å; G536-H538 VanDerWaalsContact O-N 3.09Å
537K38Very low37.4Very low214 Ų214120.3 Ų120.393%0.9363%0.631SS**  trans-55.7113.8-179.3-72.3179.5175.6-1800111.6
538H35.3Very low37.2Very low170 Ų170120.9 Ų120.979%0.78763%0.634SS**  trans-60.2140.2-176.3-51.5-81.2000113.7G536G536-H538 PolarHBondContact O-N 3.02Å; G536-H538 VanDerWaalsContact O-N 3.09Å
539I35.5Very low37Very low142 Ų142116 Ų11673%0.72862%0.617SS**  trans-123.9124.8153.3-61.4176.2000105.5H541I539-H541 PolarHBondContact O-N 2.86Å
540P36.3Very low36.9Very low113 Ų113115.5 Ų115.573%0.73460%0.602SS**  trans-67.6117.5-18026.7-33.2000110.3K542P540-K542 PolarHBondContact O-N 3.15Å
541H40.2Very low37Very low167 Ų167109.5 Ų109.577%0.77359%0.586SS**  trans-70.1115.2172.9-91.3-107.8000109.8I539I539-H541 PolarHBondContact O-N 2.86Å
542K40.1Very low36.7Very low136 Ų136105.7 Ų105.759%0.59157%0.568SS**PPolyproline II helixtrans-69.2132.3-179.2-67.9-176.9174.5-177.20111.6N493 S494 P540N493-K542 PolarHBondContact O-NZ 2.89Å; N493-K542 VanDerWaalsContact O-NZ 3.16Å; S494-K542 PolarHBondContact OG-NZ 3.03Å; P540-K542 PolarHBondContact O-N 3.15Å
543S39.3Very low36.7Very low13 Ų13106.1 Ų106.19%0.09156%0.564CS.*PPolyproline II helixtrans-51.3149.1179.6-25.30000114.5R495 K525 T527R495-S543 VanDerWaalsContact CZ-O 3.25Å; R495-S543 PolarHBondContact NH1-O 3.27Å; R495-S543 PolarHBondContact NH2-O 3.17Å; K525-S543 WeakPolarHBondContact O-CB 3.33Å; K525-S543 PolarHBondContact O-OG 3.14Å; T527-S543 PolarHBondContact N-OG 3.08Å; T527-S543 WeakPolarHBondContact OG1-CA 3.34Å; T527-S543 WeakPolarHBondContact OG1-CB 3.33Å; T527-S543 PolarHBondContact OG1-OG 2.62Å
544P37.6Very low36.7Very low80 Ų80105.9 Ų105.952%0.51955%0.552SS.*PPolyproline II helixtrans-66.7150165.530.3-34.1000111.7
545L35.8Very low36.6Very low63 Ų63107.6 Ų107.633%0.3355%0.552SS.*EExtended strand (participates in β ladder)trans-72.7130.5163-75160.3000107.8L522 E524L522-L545 HydrophobicContact CD2-CD1 4.5Å; L522-L545 HydrophobicContact CD2-CD2 4.43Å; E524-L545 HydrophobicContact CB-CD2 3.66Å; E524-L545 HydrophobicContact CG-CD2 4.03Å
546Q42.2Very low36.9Very low134 Ų134102.7 Ų102.763%0.62653%0.532SS*.EExtended strand (participates in β ladder)trans-90.9-27.1-171.8-165.2167.623.800113.4E523E523-Q546 PolarHBondContact O-N 3.47Å
547S34.1Very low37.1Very low50 Ų50102.9 Ų102.935%0.3552%0.52SS..EExtended strand (participates in β ladder)trans-156161.7-176.362.90000111.9
548V31.9Very low37.4Very low85 Ų8597 Ų9752%0.51550%0.497SS..EExtended strand (participates in β ladder)trans-138.4117.3165177.70000106.8L520 L522L520-V548 HydrophobicContact CD1-CG1 3.44Å; L520-V548 VanDerWaalsContact CD1-CG1 3.44Å; L520-V548 HydrophobicContact CG-CG1 4.34Å; L522-V548 HydrophobicContact CD2-CG2 3.93Å
549S32.8Very low37.7Very low44 Ų4491 Ų9131%0.30847%0.47SS..EExtended strand (participates in β ladder)trans-112.4157.1-177.740.30000111.6E521E521-S549 PolarHBondContact N-O 2.91Å; E521-S549 PolarHBondContact O-N 2.8Å
550F33.5Very low38.3Very low87 Ų8788.9 Ų88.938%0.38246%0.458SS..EExtended strand (participates in β ladder)trans-124.8127.6166.9-64-85.7000109.2P518 Y519 L520P518-F550 HydrophobicContact CB-CB 4.42Å; P518-F550 HydrophobicContact CB-CD1 3.91Å; P518-F550 HydrophobicContact CB-CG 4.49Å; Y519-F550 VanDerWaalsContact O-CA 3.31Å; Y519-F550 WeakPolarHBondContact O-CA 3.43Å; Y519-F550 VanDerWaalsContact O-CD1 3.25Å; Y519-F550 WeakPolarHBondContact O-CD1 3.23Å; L520-F550 HydrophobicContact CB-CE1 4.19Å; L520-F550 HydrophobicContact CD1-CD1 4.32Å; L520-F550 HydrophobicContact CD1-CE1 3.51Å; L520-F550 HydrophobicContact CD1-CE2 4.31Å; L520-F550 HydrophobicContact CD1-CZ 3.5Å; L520-F550 VanDerWaalsContact CD1-CZ 3.5Å; L520-F550 HydrophobicContact CG-CE1 4.49Å
551T37.1Very low39Very low65 Ų6589.8 Ų89.840%0.39945%0.453SS..EExtended strand (participates in β ladder)trans-124.3148.9179.249.50000110.3
552S32.6Very low39.4Very low33 Ų3386.3 Ų86.323%0.23144%0.435CS..  trans-100.1-179.3160.1-159.90000109.6E516 D557E516-S552 PolarHBondContact OE2-OG 3.31Å; S552-D557 VanDerWaalsContact C-OD2 3.28Å; S552-D557 WeakPolarHBondContact CB-OD2 3.49Å
553H35.6Very low40.2Very low170 Ų17081 Ų8179%0.78741%0.413SS*.  trans-134.945.9-168.9-125.644.1000113D557H553-D557 PolarHBondContact N-OD2 2.71Å
554R38.7Very low41.1Very low93 Ų9385.1 Ų85.135%0.35143%0.434SS..  trans-80.4154166.8-63179.8154.8-124-2.2111.2E516 D556 D557 Q558E516-R554 IonicContact OE1-CZ 2.66Å; E516-R554 IonicContact OE1-NE 3.72Å; E516-R554 PolarHBondContact OE1-NE 3.04Å; E516-R554 VanDerWaalsContact OE1-NE 3.11Å; E516-R554 IonicContact OE1-NH2 3.65Å; E516-R554 PolarHBondContact OE1-NH2 3.47Å; E516-R554 IonicContact OE2-NE 3.11Å; R554-D556 HydrophobicContact CB-CB 3.92Å; R554-D556 WeakPolarHBondContact CD-OD2 3.07Å; R554-D556 IonicContact CZ-OD2 3.7Å; R554-D556 IonicContact NH1-OD2 3.88Å; R554-D556 PolarHBondContact NH1-OD2 2.78Å; R554-D557 HydrophobicContact CB-CB 4.24Å; R554-D557 WeakPolarHBondContact CB-OD2 3.3Å; R554-D557 PolarHBondContact N-OD2 3.4Å; R554-D557 WeakPolarHBondContact O-CB 3.16Å; R554-D557 PolarHBondContact O-N 2.92Å; R554-Q558 PolarHBondContact O-N 3.33Å
555H40Very low42.3Very low156 Ų15686 Ų8672%0.72243%0.434SS*.Hα-helixtrans-66.6-28160.3-74.13.5000111.4D557 Q558 L559H555-D557 VanDerWaalsContact C-N 3.25Å; H555-D557 PolarHBondContact O-N 3.19Å; H555-Q558 WeakPolarHBondContact O-CB 3.3Å; H555-Q558 PolarHBondContact O-N 2.74Å; H555-Q558 VanDerWaalsContact O-N 3.16Å; H555-L559 PolarHBondContact O-N 2.94Å
556D42.2Very low43.4Very low88 Ų8885.1 Ų85.147%0.47143%0.429SS..Hα-helixtrans-58.9-37.4168.1-44.1-25.2000111.4R554 L559 M560R554-D556 HydrophobicContact CB-CB 3.92Å; R554-D556 WeakPolarHBondContact CD-OD2 3.07Å; R554-D556 IonicContact CZ-OD2 3.7Å; R554-D556 IonicContact NH1-OD2 3.88Å; R554-D556 PolarHBondContact NH1-OD2 2.78Å; D556-L559 WeakPolarHBondContact O-CB 3.25Å; D556-L559 PolarHBondContact O-N 3.1Å; D556-L559 VanDerWaalsContact O-N 3.14Å; D556-M560 WeakPolarHBondContact O-CG 3.39Å; D556-M560 PolarHBondContact O-N 2.85Å
557D41.2Very low44.5Very low57 Ų5781.7 Ų81.731%0.30542%0.415SS..Hα-helixtrans-69.7-33.9177.1-57-33.1000110.9S552 H553 R554 H555 L559 M560 E561S552-D557 VanDerWaalsContact C-OD2 3.28Å; S552-D557 WeakPolarHBondContact CB-OD2 3.49Å; H553-D557 PolarHBondContact N-OD2 2.71Å; R554-D557 HydrophobicContact CB-CB 4.24Å; R554-D557 WeakPolarHBondContact CB-OD2 3.3Å; R554-D557 PolarHBondContact N-OD2 3.4Å; R554-D557 WeakPolarHBondContact O-CB 3.16Å; R554-D557 PolarHBondContact O-N 2.92Å; H555-D557 VanDerWaalsContact C-N 3.25Å; H555-D557 PolarHBondContact O-N 3.19Å; D557-L559 VanDerWaalsContact C-N 3.34Å; D557-M560 PolarHBondContact O-N 2.76Å; D557-E561 WeakPolarHBondContact O-CB 3.48Å; D557-E561 PolarHBondContact O-N 3Å
558Q42.6Very low46Very low92 Ų9285.5 Ų85.543%0.4343%0.425SS..Hα-helixtrans-68-31.9169.1-76.5-1664.800112.8R554 H555 K562R554-Q558 PolarHBondContact O-N 3.33Å; H555-Q558 WeakPolarHBondContact O-CB 3.3Å; H555-Q558 PolarHBondContact O-N 2.74Å; H555-Q558 VanDerWaalsContact O-N 3.16Å; Q558-K562 VanDerWaalsContact O-CB 3.3Å; Q558-K562 WeakPolarHBondContact O-CB 3.42Å; Q558-K562 VanDerWaalsContact O-CD 3.24Å; Q558-K562 WeakPolarHBondContact O-CD 3.36Å; Q558-K562 WeakPolarHBondContact O-CE 3.47Å; Q558-K562 WeakPolarHBondContact O-CG 3.07Å; Q558-K562 PolarHBondContact O-N 2.91Å
559L41.8Very low47.7Very low43 Ų4384.9 Ų84.923%0.22542%0.419CS..Hα-helixtrans-67.8-45.4172.6-172.975.5000110.2E357 I360 H555 D556 D557 K562 L563E357-L559 HydrophobicContact CG-CD1 3.67Å; I360-L559 HydrophobicContact CD1-CD1 4.05Å; I360-L559 HydrophobicContact CD1-CD2 4.29Å; H555-L559 PolarHBondContact O-N 2.94Å; D556-L559 WeakPolarHBondContact O-CB 3.25Å; D556-L559 PolarHBondContact O-N 3.1Å; D556-L559 VanDerWaalsContact O-N 3.14Å; D557-L559 VanDerWaalsContact C-N 3.34Å; L559-K562 PolarHBondContact O-N 2.83Å; L559-L563 WeakPolarHBondContact O-CB 3.49Å; L559-L563 PolarHBondContact O-N 2.01Å
560M48.5Very low49.1Very low98 Ų9883.3 Ų83.348%0.48341%0.408SS..Hα-helixtrans-66.6-40.4177.7-71.6-59.1-56.400112.5D556 D557 L563 D564D556-M560 WeakPolarHBondContact O-CG 3.39Å; D556-M560 PolarHBondContact O-N 2.85Å; D557-M560 PolarHBondContact O-N 2.76Å; M560-L563 CarbonylContact O-C 3.55Å; M560-L563 WeakPolarHBondContact O-CB 3.33Å; M560-L563 PolarHBondContact O-N 3.1Å; M560-L563 VanDerWaalsContact O-N 3.14Å; M560-D564 WeakPolarHBondContact O-CB 3.4Å; M560-D564 PolarHBondContact O-N 3.16Å
561E50.4Low50.6Low132 Ų13283.2 Ų83.262%0.61741%0.411SS*.Hα-helixtrans-63.3-42.2173.2-176.9-172.9-163.200110.8D557 L563 L565D557-E561 WeakPolarHBondContact O-CB 3.48Å; D557-E561 PolarHBondContact O-N 3Å; E561-L563 VanDerWaalsContact C-N 3.32Å; E561-L563 PolarHBondContact O-N 3.14Å; E561-L565 WeakPolarHBondContact O-CB 3.49Å; E561-L565 PolarHBondContact O-N 3.08Å
562K49.9Very low52Low93 Ų9383 Ų8340%0.40441%0.408SS..Hα-helixtrans-63.9-36.6171.4-71.8164.6-154.6171.90111.7E357 Q558 L559 L566E357-K562 IonicContact OE1-NZ 2.6Å; E357-K562 PolarHBondContact OE1-NZ 2.82Å; Q558-K562 VanDerWaalsContact O-CB 3.3Å; Q558-K562 WeakPolarHBondContact O-CB 3.42Å; Q558-K562 VanDerWaalsContact O-CD 3.24Å; Q558-K562 WeakPolarHBondContact O-CD 3.36Å; Q558-K562 WeakPolarHBondContact O-CE 3.47Å; Q558-K562 WeakPolarHBondContact O-CG 3.07Å; Q558-K562 PolarHBondContact O-N 2.91Å; L559-K562 PolarHBondContact O-N 2.83Å; K562-L566 WeakPolarHBondContact O-CB 3.11Å; K562-L566 PolarHBondContact O-N 3.3Å
563L55.8Low53.7Low24 Ų2485 Ų8513%0.12642%0.415CS..Hα-helixtrans-69.9-45.4177.6-120.175.9000111.8V400 L559 M560 E561 L566 L567V400-L563 HydrophobicContact CG1-CD2 4.18Å; V400-L563 HydrophobicContact CG1-CG 4.21Å; L559-L563 WeakPolarHBondContact O-CB 3.49Å; L559-L563 PolarHBondContact O-N 2.01Å; M560-L563 CarbonylContact O-C 3.55Å; M560-L563 WeakPolarHBondContact O-CB 3.33Å; M560-L563 PolarHBondContact O-N 3.1Å; M560-L563 VanDerWaalsContact O-N 3.14Å; E561-L563 VanDerWaalsContact C-N 3.32Å; E561-L563 PolarHBondContact O-N 3.14Å; L563-L566 CarbonylContact O-C 3.4Å; L563-L566 PolarHBondContact O-N 2.85Å; L563-L567 WeakPolarHBondContact O-CB 3.17Å; L563-L567 PolarHBondContact O-N 3.28Å
564D58.3Low55.2Low100 Ų10080.6 Ų80.654%0.53539%0.394SS..Hα-helixtrans-66-38.2175.2-90.3-7000111M560 L567 K568M560-D564 WeakPolarHBondContact O-CB 3.4Å; M560-D564 PolarHBondContact O-N 3.16Å; D564-L567 PolarHBondContact O-N 3.14Å; D564-K568 WeakPolarHBondContact O-CB 3.5Å; D564-K568 PolarHBondContact O-N 3.03Å
565L64.3Low56.3Low99 Ų9979.7 Ų79.752%0.51839%0.39SS..Hα-helixtrans-66.9-39172.7-17267.4000111.4E561 N569E561-L565 WeakPolarHBondContact O-CB 3.49Å; E561-L565 PolarHBondContact O-N 3.08Å; L565-N569 VanDerWaalsContact O-CB 3.25Å; L565-N569 WeakPolarHBondContact O-CB 3.38Å; L565-N569 PolarHBondContact O-N 2.74Å; L565-N569 PolarHBondContact O-ND2 2.77Å
566L59.1Low57.3Low45 Ų4577.1 Ų77.124%0.23638%0.375CS..Hα-helixtrans-68.1-42.1174.8-170.978.7000111.5I364 V400 K562 L563 N569 T570I364-L566 HydrophobicContact CD1-CD2 3.75Å; V400-L566 HydrophobicContact CG2-CD2 3.71Å; K562-L566 WeakPolarHBondContact O-CB 3.11Å; K562-L566 PolarHBondContact O-N 3.3Å; L563-L566 CarbonylContact O-C 3.4Å; L563-L566 PolarHBondContact O-N 2.85Å; L566-N569 PolarHBondContact O-N 3.39Å; L566-T570 VanDerWaalsContact O-CB 3.28Å; L566-T570 WeakPolarHBondContact O-CB 3.44Å; L566-T570 PolarHBondContact O-N 2.73Å; L566-T570 PolarHBondContact O-OG1 2.89Å
567L63.7Low58.4Low62 Ų6275.3 Ų75.333%0.32537%0.365SS..Hα-helixtrans-65.7-43.2176.8-179.862.6000110.6L563 D564 T570 N571L563-L567 WeakPolarHBondContact O-CB 3.17Å; L563-L567 PolarHBondContact O-N 3.28Å; D564-L567 PolarHBondContact O-N 3.14Å; L567-T570 PolarHBondContact O-N 2.96Å; L567-N571 WeakPolarHBondContact O-CB 3.39Å; L567-N571 VanDerWaalsContact O-CG 3.27Å; L567-N571 PolarHBondContact O-N 2.73Å; L567-N571 PolarHBondContact O-ND2 2.83Å
568K67.1Low59.6Low129 Ų12976.5 Ų76.556%0.56137%0.369SS*.Hα-helixtrans-60.7-51.7171.7-176.6173.3-178.4174.60111.2D564 T570 N571 D572D564-K568 WeakPolarHBondContact O-CB 3.5Å; D564-K568 PolarHBondContact O-N 3.03Å; K568-T570 PolarHBondContact O-N 3.16Å; K568-N571 PolarHBondContact O-N 3.38Å; K568-N571 VanDerWaalsContact O-N 3.16Å; K568-D572 WeakPolarHBondContact O-CB 3.35Å; K568-D572 VanDerWaalsContact O-CG 3.23Å; K568-D572 PolarHBondContact O-N 3.1Å
569N65.9Low60.5Low73 Ų7374.9 Ų74.939%0.3936%0.362SS..Hα-helixtrans-58.1-35175-71.8-29.9000112.2L565 L566 I573L565-N569 VanDerWaalsContact O-CB 3.25Å; L565-N569 WeakPolarHBondContact O-CB 3.38Å; L565-N569 PolarHBondContact O-N 2.74Å; L565-N569 PolarHBondContact O-ND2 2.77Å; L566-N569 PolarHBondContact O-N 3.39Å; N569-I573 WeakPolarHBondContact O-CB 3.29Å; N569-I573 WeakPolarHBondContact O-CD1 3.5Å; N569-I573 WeakPolarHBondContact O-CG1 3.44Å; N569-I573 PolarHBondContact O-N 2.82Å
570T63.4Low61.2Low11 Ų1176.5 Ų76.57%0.06737%0.371CS..Hα-helixtrans-72.1-40.7177.8-58.80000111.6V392 L396 L566 L567 K568 I573 K574V392-T570 HydrophobicContact CG1-CG2 3.63Å; L396-T570 HydrophobicContact CD2-CG2 4.1Å; L566-T570 VanDerWaalsContact O-CB 3.28Å; L566-T570 WeakPolarHBondContact O-CB 3.44Å; L566-T570 PolarHBondContact O-N 2.73Å; L566-T570 PolarHBondContact O-OG1 2.89Å; L567-T570 PolarHBondContact O-N 2.96Å; K568-T570 PolarHBondContact O-N 3.16Å; T570-I573 PolarHBondContact O-N 2.94Å; T570-K574 WeakPolarHBondContact O-CB 3.33Å; T570-K574 PolarHBondContact O-N 2.79Å
571N64.4Low61.7Low85 Ų8575.2 Ų75.246%0.45536%0.362SS..Hα-helixtrans-66.7-40.1173-72.7-29.9000111.4L567 K568 K574 Y575L567-N571 WeakPolarHBondContact O-CB 3.39Å; L567-N571 VanDerWaalsContact O-CG 3.27Å; L567-N571 PolarHBondContact O-N 2.73Å; L567-N571 PolarHBondContact O-ND2 2.83Å; K568-N571 PolarHBondContact O-N 3.38Å; K568-N571 VanDerWaalsContact O-N 3.16Å; N571-K574 PolarHBondContact O-N 2.84Å; N571-Y575 VanDerWaalsContact O-CB 3.26Å; N571-Y575 WeakPolarHBondContact O-CB 3.45Å; N571-Y575 PolarHBondContact O-N 2.92Å
572D67.4Low61.7Low60 Ų6072.6 Ų72.632%0.32136%0.357SS..Hα-helixtrans-61.7-47172.9-70.2-18.4000110.2K568 K574 Y575 Y576K568-D572 WeakPolarHBondContact O-CB 3.35Å; K568-D572 VanDerWaalsContact O-CG 3.23Å; K568-D572 PolarHBondContact O-N 3.1Å; D572-K574 PolarHBondContact O-N 2.81Å; D572-Y575 PolarHBondContact O-N 3.48Å; D572-Y576 HydrophobicContact CB-CD2 4.5Å; D572-Y576 HydrophobicContact CB-CE2 4.24Å; D572-Y576 WeakPolarHBondContact O-CD2 3.35Å; D572-Y576 PolarHBondContact O-N 2.72Å
573I66.8Low61.5Low76 Ų7672 Ų7239%0.3936%0.363SS..Hα-helixtrans-59.1-45.4174.5-74.3163.3000111.1N569 T570 Y576 L577N569-I573 WeakPolarHBondContact O-CB 3.29Å; N569-I573 WeakPolarHBondContact O-CD1 3.5Å; N569-I573 WeakPolarHBondContact O-CG1 3.44Å; N569-I573 PolarHBondContact O-N 2.82Å; T570-I573 PolarHBondContact O-N 2.94Å; I573-Y576 PolarHBondContact O-N 3.19Å; I573-L577 HydrophobicContact CG2-CD1 4.02Å; I573-L577 WeakPolarHBondContact O-CB 3.31Å; I573-L577 WeakPolarHBondContact O-CG 3.31Å; I573-L577 PolarHBondContact O-N 3.17Å
574K67.3Low61.1Low77 Ų7776.9 Ų76.934%0.33538%0.38SS..Hα-helixtrans-61.1-44.3175.6-178.3-177.3172.3-175.60111.3T570 N571 D572 L577 E578T570-K574 WeakPolarHBondContact O-CB 3.33Å; T570-K574 PolarHBondContact O-N 2.79Å; N571-K574 PolarHBondContact O-N 2.84Å; D572-K574 PolarHBondContact O-N 2.81Å; K574-L577 WeakPolarHBondContact O-CB 3.49Å; K574-L577 PolarHBondContact O-N 2.79Å; K574-E578 VanDerWaalsContact CE-OE1 3.24Å; K574-E578 WeakPolarHBondContact CE-OE1 3.13Å; K574-E578 PolarHBondContact O-N 3.46Å
575Y62.2Low60.5Low73 Ų7379.2 Ų79.229%0.28639%0.388SS..Hα-helixtrans-62.7-43.1177.3174.7-111.5000111.8I63 N571 D572 E578 M579I63-Y575 HydrophobicContact CD1-CD2 4.26Å; I63-Y575 HydrophobicContact CD1-CE2 3.64Å; N571-Y575 VanDerWaalsContact O-CB 3.26Å; N571-Y575 WeakPolarHBondContact O-CB 3.45Å; N571-Y575 PolarHBondContact O-N 2.92Å; D572-Y575 PolarHBondContact O-N 3.48Å; Y575-E578 PolarHBondContact O-N 3.29Å; Y575-M579 HydrophobicContact CD1-CE 3.89Å; Y575-M579 HydrophobicContact CE1-CE 3.32Å; Y575-M579 VanDerWaalsContact O-CB 3.24Å; Y575-M579 WeakPolarHBondContact O-CB 3.47Å; Y575-M579 PolarHBondContact O-N 3.02Å
576Y61.3Low59.5Low103 Ų10382 Ų8240%0.40440%0.398SS..Hα-helixtrans-63.6-39.7172.7-71.9-60.7000112.2D572 I573 M579 L580D572-Y576 HydrophobicContact CB-CD2 4.5Å; D572-Y576 HydrophobicContact CB-CE2 4.24Å; D572-Y576 WeakPolarHBondContact O-CD2 3.35Å; D572-Y576 PolarHBondContact O-N 2.72Å; I573-Y576 PolarHBondContact O-N 3.19Å; Y576-M579 HydrophobicContact CD1-CE 3.86Å; Y576-M579 HydrophobicContact CE1-CE 4.07Å; Y576-M579 PolarHBondContact O-N 3.42Å; Y576-L580 WeakPolarHBondContact O-CB 3.24Å; Y576-L580 WeakPolarHBondContact O-CD1 3.49Å; Y576-L580 WeakPolarHBondContact O-CG 3.47Å; Y576-L580 PolarHBondContact O-N 3.19Å
577L64.5Low58.4Low49 Ų4985.6 Ų85.626%0.25742%0.422SS..Hα-helixtrans-63.6-42.8174.4-74.2168.3000111.9I573 K574 L580 K581I573-L577 HydrophobicContact CG2-CD1 4.02Å; I573-L577 WeakPolarHBondContact O-CB 3.31Å; I573-L577 WeakPolarHBondContact O-CG 3.31Å; I573-L577 PolarHBondContact O-N 3.17Å; K574-L577 WeakPolarHBondContact O-CB 3.49Å; K574-L577 PolarHBondContact O-N 2.79Å; L577-L580 PolarHBondContact O-N 2.82Å; L577-K581 PolarHBondContact O-N 3.13Å
578E66.7Low57.1Low83 Ų8389.5 Ų89.539%0.38844%0.439SS..Hα-helixtrans-68.4-38.8175.9-74.1-178.916800112.4K574 Y575 L580 K581 P582K574-E578 VanDerWaalsContact CE-OE1 3.24Å; K574-E578 WeakPolarHBondContact CE-OE1 3.13Å; K574-E578 PolarHBondContact O-N 3.46Å; Y575-E578 PolarHBondContact O-N 3.29Å; E578-L580 PolarHBondContact O-N 2.91Å; E578-K581 HydrophobicContact CG-CD 4.21Å; E578-K581 WeakPolarHBondContact O-CB 3.32Å; E578-K581 PolarHBondContact O-N 2.67Å; E578-K581 VanDerWaalsContact O-N 3.16Å; E578-K581 IonicContact OE1-NZ 2.83Å; E578-P582 WeakPolarHBondContact O-CD 3.37Å
579M61.3Low55.4Low58 Ų5890.9 Ų90.929%0.28645%0.447SS..Hα-helixtrans-63.1-26.9172.6-165.6-160.9-53.600112.6M34 Y575 Y576 P582M34-M579 HydrophobicContact CE-CE 4.31Å; M34-M579 HydrophobicContact CE-SD 3.76Å; Y575-M579 HydrophobicContact CD1-CE 3.89Å; Y575-M579 HydrophobicContact CE1-CE 3.32Å; Y575-M579 VanDerWaalsContact O-CB 3.24Å; Y575-M579 WeakPolarHBondContact O-CB 3.47Å; Y575-M579 PolarHBondContact O-N 3.02Å; Y576-M579 HydrophobicContact CD1-CE 3.86Å; Y576-M579 HydrophobicContact CE1-CE 4.07Å; Y576-M579 PolarHBondContact O-N 3.42Å; M579-P582 WeakPolarHBondContact O-CD 3.44Å
580L57.7Low53.7Low77 Ų7798.5 Ų98.540%0.40347%0.47SS..Hα-helixtrans-83.2-20.7175.3-74.2167.7000113.9Y576 L577 E578 C583 W584Y576-L580 WeakPolarHBondContact O-CB 3.24Å; Y576-L580 WeakPolarHBondContact O-CD1 3.49Å; Y576-L580 WeakPolarHBondContact O-CG 3.47Å; Y576-L580 PolarHBondContact O-N 3.19Å; L577-L580 PolarHBondContact O-N 2.82Å; E578-L580 PolarHBondContact O-N 2.91Å; L580-C583 WeakPolarHBondContact O-CB 3.33Å; L580-C583 PolarHBondContact O-N 3.14Å; L580-W584 PolarHBondContact O-N 2.82Å; L580-W584 VanDerWaalsContact O-N 3.12Å
581K58.4Low52.1Low70 Ų70106 Ų10630%0.30450%0.504SS..Hα-helixtrans-50.7-44.8179.6-72.6174.1-177173.10112.6E389 L577 E578 W584 Q585E389-K581 IonicContact OE1-NZ 3.4Å; E389-K581 PolarHBondContact OE1-NZ 2.64Å; E389-K581 IonicContact OE2-NZ 2.67Å; E389-K581 PolarHBondContact OE2-NZ 2.77Å; L577-K581 PolarHBondContact O-N 3.13Å; E578-K581 HydrophobicContact CG-CD 4.21Å; E578-K581 WeakPolarHBondContact O-CB 3.32Å; E578-K581 PolarHBondContact O-N 2.67Å; E578-K581 VanDerWaalsContact O-N 3.16Å; E578-K581 IonicContact OE1-NZ 2.83Å; K581-W584 PolarHBondContact O-N 3.14Å; K581-Q585 WeakPolarHBondContact O-CG 3.46Å; K581-Q585 PolarHBondContact O-N 3.32Å; K581-Q585 VanDerWaalsContact O-N 3.14Å
582P49.9Very low50.6Low77 Ų77111 Ų11150%0.552%0.524SS..Hα-helixtrans-64.2-40.7175-22.834.4000114.2E578 M579 W584 Q585 Q586E578-P582 WeakPolarHBondContact O-CD 3.37Å; M579-P582 WeakPolarHBondContact O-CD 3.44Å; P582-W584 PolarHBondContact O-N 3.42Å; P582-Q585 PolarHBondContact O-N 3.14Å; P582-Q586 PolarHBondContact O-N 2.82Å; P582-Q586 VanDerWaalsContact O-N 3.09Å
583C46Very low48.7Very low80 Ų80116 Ų11654%0.54155%0.548SS..Hα-helixtrans-62.9-32.6179.4-63.60000112.1L580L580-C583 WeakPolarHBondContact O-CB 3.33Å; L580-C583 PolarHBondContact O-N 3.14Å
584W47.7Very low46.9Very low127 Ų127119.7 Ų119.748%0.48157%0.565SS.*Hα-helixtrans-79.4-38.3178.7-7037.6000111.5L580 K581 P582 T587L580-W584 PolarHBondContact O-N 2.82Å; L580-W584 VanDerWaalsContact O-N 3.12Å; K581-W584 PolarHBondContact O-N 3.14Å; P582-W584 PolarHBondContact O-N 3.42Å; W584-T587 PolarHBondContact O-OG1 2.68Å
585Q45.5Very low45.2Very low149 Ų149124.6 Ų124.670%0.69659%0.587SS**Hα-helixtrans-66.4-34.3177.4-75.6-178.9-14.700113.6K581 P582 T587 Q588K581-Q585 WeakPolarHBondContact O-CG 3.46Å; K581-Q585 PolarHBondContact O-N 3.32Å; K581-Q585 VanDerWaalsContact O-N 3.14Å; P582-Q585 PolarHBondContact O-N 3.14Å; Q585-T587 PolarHBondContact O-N 3.47Å; Q585-T587 VanDerWaalsContact O-N 3.07Å; Q585-Q588 PolarHBondContact O-N 3.02Å
586Q42.2Very low43.6Very low159 Ų159127.1 Ų127.174%0.74360%0.603SS**G310 helixtrans-62.1-21.7-175.5-159.3167.524.500113.3P582 Q588P582-Q586 PolarHBondContact O-N 2.82Å; P582-Q586 VanDerWaalsContact O-N 3.09Å; Q586-Q588 PolarHBondContact O-N 3.18Å
587T37.5Very low42.1Very low119 Ų119131.3 Ų131.373%0.7363%0.625SS**G310 helixtrans-66.3-12.8175-13.60000114.7W584 Q585W584-T587 PolarHBondContact O-OG1 2.68Å; Q585-T587 PolarHBondContact O-N 3.47Å; Q585-T587 VanDerWaalsContact O-N 3.07Å
588Q35.5Very low40.5Very low144 Ų144137.3 Ų137.367%0.67365%0.65SS**G310 helixtrans-97.26.5-178.4-72.9-149.811.200115.9Q585 Q586 R590Q585-Q588 PolarHBondContact O-N 3.02Å; Q586-Q588 PolarHBondContact O-N 3.18Å; Q588-R590 VanDerWaalsContact C-N 3.27Å; Q588-R590 PolarHBondContact O-N 3.43Å
589Q32.7Very low39Very low158 Ų158141.3 Ų141.374%0.73867%0.674SS**  trans-67.590.3164-82.4-157.3-7.600110.6H591Q589-H591 VanDerWaalsContact C-N 3.32Å; Q589-H591 PolarHBondContact O-N 2.91Å
590R28.8Very low37.6Very low234 Ų234144 Ų14488%0.88370%0.699SS**  trans-59.493166-70.4179.9176.3172.80109Q588 H592Q588-R590 VanDerWaalsContact C-N 3.27Å; Q588-R590 PolarHBondContact O-N 3.43Å; R590-H592 PolarHBondContact O-N 3.1Å; R590-H592 VanDerWaalsContact O-N 3.07Å
591H31.4Very low36.4Very low167 Ų167150 Ų15077%0.77372%0.722SS**  trans-51119.9164.9-70.5-62.6000108.6Q589 M593Q589-H591 VanDerWaalsContact C-N 3.32Å; Q589-H591 PolarHBondContact O-N 2.91Å; H591-M593 PolarHBondContact O-N 2.79Å
592H31.7Very low35.2Very low190 Ų190154.3 Ų154.388%0.8875%0.747SS**  trans-58.2109.4173.7-92-95.3000108.3R590 M594R590-H592 PolarHBondContact O-N 3.1Å; R590-H592 VanDerWaalsContact O-N 3.07Å; H592-M594 PolarHBondContact O-N 3.03Å
593M27.6Very low34.4Very low167 Ų167156.4 Ų156.482%0.82376%0.76SS**  trans-73.778-171-165.2-171-164.400110.6H591 K595H591-M593 PolarHBondContact O-N 2.79Å; M593-K595 PolarHBondContact O-N 2.95Å
594M28.6Very low33.9Very low152 Ų152161.8 Ų161.875%0.74977%0.774SS**  trans-67.797.7-178.5-168.7173-168.200109.8H592 M596H592-M594 PolarHBondContact O-N 3.03Å; M594-M596 VanDerWaalsContact C-N 3.29Å; M594-M596 HydrophobicContact CE-CE 3.92Å; M594-M596 HydrophobicContact CG-CG 4.49Å; M594-M596 PolarHBondContact O-N 3.49Å; M594-M596 HydrophobicContact SD-CE 3.92Å
595K33.2Very low33.4Very low180 Ų180163.1 Ų163.178%0.78379%0.791SS**  trans-68.278.9-179.4-71-177.5177177.30112M593M593-K595 PolarHBondContact O-N 2.95Å
596M28Very low32.9Very low127 Ų127165.7 Ų165.763%0.62680%0.8SS**  trans-78.3117.2165.8-68.9-163.4177.600110.5M594 F598M594-M596 VanDerWaalsContact C-N 3.29Å; M594-M596 HydrophobicContact CE-CE 3.92Å; M594-M596 HydrophobicContact CG-CG 4.49Å; M594-M596 PolarHBondContact O-N 3.49Å; M594-M596 HydrophobicContact SD-CE 3.92Å; M596-F598 HydrophobicContact CB-CD2 4.21Å; M596-F598 HydrophobicContact CB-CE2 4.49Å; M596-F598 PolarHBondContact O-N 2.9Å; M596-F598 VanDerWaalsContact O-N 3.17Å; M596-F598 HydrophobicContact SD-CE2 4.34Å
597H29.8Very low32.2Very low190 Ų190166.6 Ų166.688%0.8881%0.809SS**  trans-75.796.9171.4-92.3-84.9000110.8
598F31.5Very low32Very low176 Ų176168.7 Ų168.777%0.77282%0.815SS**  trans-100.1118.5167.9-95.4-86.1000111.8M596 S600M596-F598 HydrophobicContact CB-CD2 4.21Å; M596-F598 HydrophobicContact CB-CE2 4.49Å; M596-F598 PolarHBondContact O-N 2.9Å; M596-F598 VanDerWaalsContact O-N 3.17Å; M596-F598 HydrophobicContact SD-CE2 4.34Å; F598-S600 PolarHBondContact O-N 3.19Å; F598-S600 VanDerWaalsContact O-N 3.13Å
599N34.2Very low31.7Very low166 Ų166167.4 Ų167.489%0.88882%0.817SS**  trans-75.593.8174.1-90.8-44.4000110.8K601N599-K601 PolarHBondContact O-N 3.42Å
600S31.3Very low31.6Very low115 Ų115173.1 Ų173.180%0.80484%0.84SS**  trans-78.582.6-177.447.80000113.8F598 L602F598-S600 PolarHBondContact O-N 3.19Å; F598-S600 VanDerWaalsContact O-N 3.13Å; S600-L602 PolarHBondContact O-N 3.4Å
601K33.5Very low31.7Very low204 Ų204170.1 Ų170.189%0.88784%0.838SS**  trans-90.872.7160.9-80.7-170.8174.3-179.80111.5N599N599-K601 PolarHBondContact O-N 3.42Å
602L33.2Very low31.8Very low160 Ų160170.2 Ų170.284%0.83884%0.841SS**  trans-131.7153.8162.6-100102.2000112S600S600-L602 PolarHBondContact O-N 3.4Å
603P33.7Very low31.8Very low120 Ų120169.1 Ų169.178%0.77984%0.839SS**  trans-82.2142.4-158.6-14.131.5000114N605P603-N605 PolarHBondContact O-N 3.25Å
604K34.8Very low32Very low193 Ų193169.2 Ų169.284%0.83984%0.84SS**SBendtrans-64.4116.3160.9-59176.7-177.5-179.20108.4
605N36.8Very low32.2Very low156 Ų156170.3 Ų170.383%0.83485%0.846SS**  trans161.174.8145.9-82.4-10.1000111.9P603P603-N605 PolarHBondContact O-N 3.25Å
606K34.5Very low32.2Very low203 Ų203169.7 Ų169.788%0.88385%0.85SS**  trans-177.376.9150.9-104.7166.5-176.1-177.30109.4
607L29.2Very low32.4Very low178 Ų178172.7 Ų172.793%0.93287%0.866SS**  trans-86.8128.5154.2-156.582.3000106
608L33.1Very low32.7Very low162 Ų162171.4 Ų171.485%0.84887%0.865SS**  trans-141.1127.6174.1-136.8162.9000107.2
609T29.4Very low32.8Very low117 Ų117171 Ų17172%0.71887%0.872SS**  trans-74.6143.9-159.5-36.30000113.4
610F29.5Very low32.6Very low278 Ų278171.5 Ų171.5100%1.21987%0.871SS**  trans-133.10136.8-98.3-81.1000107.8

Retrieved 610 of 610 residues in 295.6 ms (Link to these results)

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