A0A087YND4_POEFO Loading...

exo-alpha-sialidase

AlphaFold DB , UniProt , Accession A0A087YND4, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 410 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
1M36.1Very low37.3Very low253 Ų253137.3 Ų137.3100%1.24682%0.815SS**  093.30-68.1177.7-166.400107.8
2G30.1Very low40.5Very low74 Ų74140.6 Ų140.676%0.76382%0.816SS**  trans-102.4109.7178.900000109.5K4G2-K4 PolarHBondContact O-N 3.45Å; G2-K4 VanDerWaalsContact O-N 3.1Å
3N34.7Very low43.8Very low174 Ų174135.2 Ų135.293%0.9378%0.779SS**  trans-67.1102.5169.3-98.1-5.8000108.6S5N3-S5 PolarHBondContact O-N 3.26Å
4K33.7Very low46.9Very low205 Ų205127.6 Ų127.689%0.89174%0.736SS**  trans-75.5112.4163.4-78.9-175.2175.2-177.60107.5G2 S6G2-K4 PolarHBondContact O-N 3.45Å; G2-K4 VanDerWaalsContact O-N 3.1Å; K4-S6 PolarHBondContact O-N 3.13Å
5S34.1Very low49.8Very low108 Ų108126.8 Ų126.876%0.75574%0.737SS**  trans-61.6124.5165.259.20000108.5N3 K7N3-S5 PolarHBondContact O-N 3.26Å; S5-K7 PolarHBondContact O-N 3.21Å
6S33.9Very low52.6Low117 Ų117124.8 Ų124.882%0.81872%0.717SS**  trans-66.4102.9169.751.40000108.1K4 G8K4-S6 PolarHBondContact O-N 3.13Å; S6-G8 PolarHBondContact O-N 2.97Å
7K37.1Very low55.3Low197 Ų197121.5 Ų121.586%0.85770%0.699SS**  trans-64.8102.4162.6-78.5-175.4175.4-176.90106.9S5 V9S5-K7 PolarHBondContact O-N 3.21Å; K7-V9 PolarHBondContact O-N 3.28Å
8G32.7Very low57.7Low67 Ų67117.6 Ų117.669%0.69168%0.678SS**  trans-58.6131.5165.600000108.3S6 S10S6-G8 PolarHBondContact O-N 2.97Å; G8-S10 PolarHBondContact O-N 3.13Å
9V35.8Very low59.8Low135 Ų135111.8 Ų111.882%0.81864%0.644SS**  trans-61.7106.5171.71780000106.5K7 V11K7-V9 PolarHBondContact O-N 3.28Å; V9-V11 PolarHBondContact O-N 3.35Å
10S43.1Very low61.7Low110 Ų110106.5 Ų106.577%0.76961%0.614SS**  trans-68106169.659.80000106.5G8 E12G8-S10 PolarHBondContact O-N 3.13Å; S10-E12 PolarHBondContact O-N 3.15Å
11V58.8Low63.5Low70 Ų70107.6 Ų107.642%0.42461%0.613SS.*PPolyproline II helixtrans-67.1123.2168.2-170.50000107.1V9V9-V11 PolarHBondContact O-N 3.35Å
12E75.7Confident66.4Low177 Ų177101.7 Ų101.783%0.82758%0.577SS**PPolyproline II helixtrans-65.8135.9-175.3-160.9166.9-174.900110S10S10-E12 PolarHBondContact O-N 3.15Å
13E83.9Confident69.6Low71 Ų71101.7 Ų101.733%0.33256%0.557SS.*PPolyproline II helixtrans-67139.7173.9-69.3-175.6-175.400108.9H355 R356E13-H355 IonicContact OE2-CE1 3.01Å; E13-H355 IonicContact OE2-ND1 3.14Å; E13-H355 PolarHBondContact OE2-ND1 2.9Å; E13-R356 VanDerWaalsContact OE1-CB 3.29Å; E13-R356 WeakPolarHBondContact OE1-CB 3.4Å; E13-R356 WeakPolarHBondContact OE1-CG 3.24Å; E13-R356 PolarHBondContact OE1-N 3.26Å
14P86.9Confident72.5Confident29 Ų29100 Ų10019%0.18856%0.559CS.*PPolyproline II helixtrans-57.1147.8175-19.629.5000111K16 I354 M391 F393P14-K16 PolarHBondContact O-N 2.73Å; P14-I354 WeakPolarHBondContact CD-O 3.14Å; P14-M391 HydrophobicContact CB-CE 3.91Å; P14-M391 HydrophobicContact CG-CE 4.22Å; P14-M391 WeakPolarHBondContact O-CE 3.38Å; P14-F393 HydrophobicContact CG-CB 4.48Å
15P91.3Very high75.4Confident115 Ų11594.4 Ų94.475%0.74754%0.544SS*.PPolyproline II helixtrans-55.8136.5176.9-25.134000111.6
16K94.2Very high78.2Confident94 Ų9490.6 Ų90.641%0.40952%0.523SS..EExtended strand (participates in β ladder)trans-113.6141.7178.769.7-177.6-178.2-176.50111.7P14 A389 F390 M391P14-K16 PolarHBondContact O-N 2.73Å; K16-A389 HydrophobicContact CB-CB 4.41Å; K16-F390 WeakPolarHBondContact CA-O 3.48Å; K16-M391 HydrophobicContact CB-CE 4.27Å; K16-M391 HydrophobicContact CB-CG 3.87Å; K16-M391 HydrophobicContact CB-SD 4.36Å
17T97.6Very high81.3Confident69 Ų6986.7 Ų86.742%0.42349%0.492SS..EExtended strand (participates in β ladder)trans-119.4115.7173.8-55.60000109.6L19 A389 F390T17-L19 HydrophobicContact CG2-CD2 4.03Å; T17-L19 PolarHBondContact O-N 3.04Å; T17-A389 CarbonylContact O-C 2.92Å; T17-A389 WeakPolarHBondContact O-CA 3.33Å; T17-F390 PolarHBondContact N-O 3.21Å; T17-F390 PolarHBondContact O-N 3.34Å
18T98.3Very high84.2Confident51 Ų5177.5 Ų77.531%0.31345%0.452SS..EExtended strand (participates in β ladder)trans-68.6119.8176-58.60000110.3E21 Q387T18-E21 HydrophobicContact CG2-CB 3.94Å; T18-Q387 HydrophobicContact CG2-CB 3.84Å; T18-Q387 VanDerWaalsContact CG2-OE1 3.31Å; T18-Q387 PolarHBondContact OG1-OE1 3.04Å
19L98.6Very high87.4Confident8 Ų875.3 Ų75.34%0.04242%0.424CS..EExtended strand (participates in β ladder)trans-97.8-38179.7-62.5-161.7000112.6T17 A45 R64 W76 L376 I388 F390T17-L19 HydrophobicContact CG2-CD2 4.03Å; T17-L19 PolarHBondContact O-N 3.04Å; L19-A45 HydrophobicContact CD1-CB 3.68Å; L19-R64 VanDerWaalsContact O-CD 3.29Å; L19-R64 WeakPolarHBondContact O-CD 3.29Å; L19-R64 PolarHBondContact O-NH1 3.42Å; L19-W76 HydrophobicContact CD1-CD2 3.97Å; L19-W76 HydrophobicContact CD1-CE3 3.95Å; L19-W76 HydrophobicContact CD1-CH2 3.56Å; L19-W76 HydrophobicContact CD1-CZ2 3.58Å; L19-W76 HydrophobicContact CD1-CZ3 3.75Å; L19-W76 HydrophobicContact CD2-CD2 3.62Å; L19-W76 HydrophobicContact CD2-CE3 4.31Å; L19-W76 HydrophobicContact CD2-CG 3.71Å; L19-W76 HydrophobicContact CD2-CZ2 4.2Å; L19-W76 HydrophobicContact CG-CD2 4.48Å; L19-L376 HydrophobicContact CD1-CD2 3.66Å; L19-L376 HydrophobicContact CG-CD2 4.44Å; L19-I388 PolarHBondContact N-O 2.94Å; L19-F390 HydrophobicContact CD1-CB 3.8Å; L19-F390 HydrophobicContact CD2-CB 4.12Å; L19-F390 HydrophobicContact CG-CB 3.77Å
20F98.6Very high90.4Very high6 Ų669.6 Ų69.63%0.02639%0.387CS..EExtended strand (participates in β ladder)trans-134.2130.2176.8-53.9-83.5000108.2Y29 A45 A47 V62 R64 Q387 I388F20-Y29 HydrophobicContact CB-CD1 4.22Å; F20-Y29 HydrophobicContact CB-CD2 4Å; F20-Y29 HydrophobicContact CB-CG 3.66Å; F20-Y29 AromaticContact CD1-CD1 3.99Å; F20-Y29 HydrophobicContact CD1-CD1 3.99Å; F20-Y29 HydrophobicContact CD1-CE1 4.33Å; F20-Y29 HydrophobicContact CD1-CG 4.29Å; F20-Y29 HydrophobicContact CG-CD1 4.38Å; F20-Y29 HydrophobicContact CG-CG 4.3Å; F20-A45 HydrophobicContact CE2-CB 4.39Å; F20-A47 HydrophobicContact CD2-CB 4.04Å; F20-A47 HydrophobicContact CE2-CB 4.02Å; F20-A47 HydrophobicContact CG-CB 4.35Å; F20-A47 HydrophobicContact CZ-CB 4.31Å; F20-V62 HydrophobicContact CD1-CG2 3.98Å; F20-V62 HydrophobicContact CE1-CB 4.17Å; F20-V62 HydrophobicContact CE1-CG2 3.53Å; F20-V62 HydrophobicContact CZ-CG2 4.16Å; F20-R64 HydrophobicContact CE1-CG 3.82Å; F20-R64 HydrophobicContact CZ-CB 4.32Å; F20-R64 HydrophobicContact CZ-CG 3.72Å; F20-Q387 CarbonylContact O-C 3.6Å; F20-Q387 WeakPolarHBondContact O-CA 3.24Å; F20-Q387 WeakPolarHBondContact O-CB 3.48Å; F20-I388 HydrophobicContact CB-CB 4.25Å; F20-I388 HydrophobicContact CD2-CB 4.09Å; F20-I388 HydrophobicContact CD2-CD1 4.29Å; F20-I388 HydrophobicContact CD2-CG2 4.26Å; F20-I388 PolarHBondContact N-O 3.19Å; F20-I388 PolarHBondContact O-N 3.15Å
21E98.2Very high93Very high130 Ų13064.5 Ų64.561%0.60735%0.351SS*.EExtended strand (participates in β ladder)trans-125.4140.8-176.8-171.3174.2-168.400109.1T18 E23 Y29T18-E21 HydrophobicContact CG2-CB 3.94Å; E21-E23 PolarHBondContact O-N 2.93Å; E21-Y29 VanDerWaalsContact O-CD2 3.3Å; E21-Y29 WeakPolarHBondContact O-CD2 3.45Å; E21-Y29 WeakPolarHBondContact O-CE2 3.39Å
22R97.7Very high94.9Very high129 Ų12961.3 Ų61.349%0.48733%0.332SS..  trans-61.6127.3175.6-174.9-178.669.8173.7-2109.4I27 E386R22-I27 WeakPolarHBondContact CA-O 3.45Å; R22-I27 WeakPolarHBondContact CG-O 3.49Å; R22-E386 VanDerWaalsContact CB-O 3.3Å; R22-E386 WeakPolarHBondContact CB-O 3.36Å; R22-E386 PolarHBondContact N-O 3.17Å
23E97.2Very high96Very high74 Ų7452.9 Ų52.935%0.34629%0.292SS..  trans-83.4152.5-178.3-58.3177.4-149.800110.9E21 C25 G26 I27 Y29E21-E23 PolarHBondContact O-N 2.93Å; E23-C25 VanDerWaalsContact CB-SG 3.56Å; E23-C25 PolarHBondContact O-N 3.08Å; E23-C25 VanDerWaalsContact O-N 3.15Å; E23-C25 PolarHBondContact OE2-SG 3.13Å; E23-G26 PolarHBondContact O-N 3.06Å; E23-I27 HydrophobicContact CB-CB 4.09Å; E23-I27 HydrophobicContact CG-CB 4.16Å; E23-I27 HydrophobicContact CG-CG2 4.39Å; E23-I27 PolarHBondContact N-O 2.77Å; E23-Y29 HydrophobicContact CG-CE2 4.26Å; E23-Y29 PolarHBondContact OE1-OH 3.11Å
24S94.8Very high96.7Very high138 Ų13849.5 Ų49.597%0.96528%0.277SS*.THydrogen-bonded Turntrans-61.6-22.6177.856.70000113.5G26S24-G26 PolarHBondContact O-N 2.63Å
25C94.3Very high97.3Very high87 Ų8749 Ų4959%0.58827%0.272SS*.THydrogen-bonded Turntrans-77.6-2175.366.30000113.9E23E23-C25 VanDerWaalsContact CB-SG 3.56Å; E23-C25 PolarHBondContact O-N 3.08Å; E23-C25 VanDerWaalsContact O-N 3.15Å; E23-C25 PolarHBondContact OE2-SG 3.13Å
26G94.6Very high97.6Very high29 Ų2944.8 Ų44.830%0.29924%0.242SC..SBendtrans97.4-8.8179.200000114.8E23 S24 T28 T51E23-G26 PolarHBondContact O-N 3.06Å; S24-G26 PolarHBondContact O-N 2.63Å; G26-T28 PolarHBondContact O-N 2.93Å; G26-T28 PolarHBondContact O-OG1 3.15Å; G26-T51 CarbonylContact C-O 3.59Å
27I98Very high97.8Very high35 Ų3540.3 Ų40.318%0.17922%0.222CC..  trans-58.2125.2174.1-68.9172.7000109R22 E23 Y29 K49 R50R22-I27 WeakPolarHBondContact CA-O 3.45Å; R22-I27 WeakPolarHBondContact CG-O 3.49Å; E23-I27 HydrophobicContact CB-CB 4.09Å; E23-I27 HydrophobicContact CG-CB 4.16Å; E23-I27 HydrophobicContact CG-CG2 4.39Å; E23-I27 PolarHBondContact N-O 2.77Å; I27-Y29 HydrophobicContact CG2-CE1 4.49Å; I27-Y29 HydrophobicContact CG2-CE2 3.84Å; I27-K49 HydrophobicContact CG2-CG 3.98Å; I27-R50 VanDerWaalsContact CA-O 3.28Å; I27-R50 WeakPolarHBondContact CA-O 3.42Å
28T98.3Very high97.6Very high3 Ų343.6 Ų43.62%0.01823%0.227CC..EExtended strand (participates in β ladder)trans-122.6137.6-176.4-53.30000109.2G26 R30 R50 F53G26-T28 PolarHBondContact O-N 2.93Å; G26-T28 PolarHBondContact O-OG1 3.15Å; T28-R30 HydrophobicContact CG2-CG 3.97Å; T28-R50 PolarHBondContact N-O 2.77Å; T28-R50 WeakPolarHBondContact O-CB 3.42Å; T28-R50 PolarHBondContact O-N 2.88Å; T28-F53 HydrophobicContact CG2-CB 4.35Å
29Y98.8Very high97.4Very high22 Ų2245.3 Ų45.39%0.08623%0.231CC..EExtended strand (participates in β ladder)trans-106.7129.3176.5-60.5-87.3000109.6F20 E21 E23 I27 E48 K49 V62F20-Y29 HydrophobicContact CB-CD1 4.22Å; F20-Y29 HydrophobicContact CB-CD2 4Å; F20-Y29 HydrophobicContact CB-CG 3.66Å; F20-Y29 AromaticContact CD1-CD1 3.99Å; F20-Y29 HydrophobicContact CD1-CD1 3.99Å; F20-Y29 HydrophobicContact CD1-CE1 4.33Å; F20-Y29 HydrophobicContact CD1-CG 4.29Å; F20-Y29 HydrophobicContact CG-CD1 4.38Å; F20-Y29 HydrophobicContact CG-CG 4.3Å; E21-Y29 VanDerWaalsContact O-CD2 3.3Å; E21-Y29 WeakPolarHBondContact O-CD2 3.45Å; E21-Y29 WeakPolarHBondContact O-CE2 3.39Å; E23-Y29 HydrophobicContact CG-CE2 4.26Å; E23-Y29 PolarHBondContact OE1-OH 3.11Å; I27-Y29 HydrophobicContact CG2-CE1 4.49Å; I27-Y29 HydrophobicContact CG2-CE2 3.84Å; Y29-E48 VanDerWaalsContact CA-O 3.25Å; Y29-E48 WeakPolarHBondContact CA-O 3.19Å; Y29-K49 HydrophobicContact CD1-CB 4.17Å; Y29-K49 HydrophobicContact CD1-CG 4.37Å; Y29-K49 HydrophobicContact CE1-CB 3.9Å; Y29-K49 HydrophobicContact CE1-CD 4.08Å; Y29-K49 HydrophobicContact CE1-CG 3.73Å; Y29-V62 HydrophobicContact CD1-CG2 3.74Å; Y29-V62 HydrophobicContact CE1-CG1 4.33Å; Y29-V62 HydrophobicContact CE1-CG2 3.87Å
30R98.8Very high97.2Very high14 Ų1446.5 Ų46.55%0.05324%0.24CC..EExtended strand (participates in β ladder)trans-144.3170.4-174.6-71.6-150.866.6-153-7.6112T28 E48 D55 E378 L385T28-R30 HydrophobicContact CG2-CG 3.97Å; R30-E48 PolarHBondContact N-O 2.94Å; R30-E48 VanDerWaalsContact N-O 3.08Å; R30-E48 WeakPolarHBondContact O-CB 3.47Å; R30-E48 PolarHBondContact O-N 3.35Å; R30-D55 IonicContact NH1-OD1 3.96Å; R30-E378 VanDerWaalsContact CA-OE1 3.25Å; R30-E378 WeakPolarHBondContact CA-OE1 3Å; R30-E378 VanDerWaalsContact CB-OE1 3.23Å; R30-E378 WeakPolarHBondContact CB-OE1 3.37Å; R30-E378 WeakPolarHBondContact CG-OE1 3.28Å; R30-E378 IonicContact CZ-OE1 3.39Å; R30-E378 IonicContact CZ-OE2 3.61Å; R30-E378 IonicContact NE-OE1 2.76Å; R30-E378 PolarHBondContact NE-OE1 2.88Å; R30-E378 IonicContact NE-OE2 3.6Å; R30-E378 IonicContact NH2-OE1 3.19Å; R30-E378 PolarHBondContact NH2-OE1 3.43Å; R30-E378 IonicContact NH2-OE2 2.77Å; R30-E378 PolarHBondContact NH2-OE2 2.98Å; R30-L385 VanDerWaalsContact CZ-CD2 3.45Å
31I98.8Very high97.1Very high4 Ų450.3 Ų50.32%0.02126%0.258CS..EExtended strand (participates in β ladder)trans61.769.1171-43.6-52.3000110.5E48 P95 P169 Y361 E378I31-E48 HydrophobicContact CB-CG 4.04Å; I31-E48 HydrophobicContact CG1-CG 4.18Å; I31-E48 WeakPolarHBondContact CG1-OE1 3.47Å; I31-P95 WeakPolarHBondContact O-CG 3.43Å; I31-P169 HydrophobicContact CG2-CB 3.2Å; I31-P169 HydrophobicContact CG2-CG 3.47Å; I31-P169 VanDerWaalsContact CG2-CG 3.47Å; I31-Y361 HydrophobicContact CD1-CD1 4.47Å; I31-Y361 HydrophobicContact CD1-CD2 3.71Å; I31-Y361 HydrophobicContact CD1-CE1 4.44Å; I31-Y361 HydrophobicContact CD1-CE2 3.66Å; I31-Y361 HydrophobicContact CD1-CG 4.17Å; I31-Y361 HydrophobicContact CG2-CD2 4.48Å; I31-E378 PolarHBondContact N-OE1 3.15Å
32P98.9Very high97.1Very high2 Ų244.5 Ų44.51%0.01323%0.231CC..EExtended strand (participates in β ladder)trans-66.2145.2-179.128.8-34.2000111.1F46 L376 E378 I388P32-F46 WeakPolarHBondContact CA-O 3.39Å; P32-L376 HydrophobicContact CB-CB 3.63Å; P32-L376 HydrophobicContact CB-CD1 3.9Å; P32-L376 HydrophobicContact CB-CG 4.42Å; P32-L376 HydrophobicContact CG-CB 4.38Å; P32-E378 HydrophobicContact CG-CG 4.42Å; P32-I388 HydrophobicContact CB-CD1 4.38Å; P32-I388 HydrophobicContact CB-CG2 3.94Å
33A98.9Very high97.1Very high0 Ų038.4 Ų38.40%021%0.208CC..EExtended strand (participates in β ladder)trans-137.1140.7160.300000110F46 P95 P97 D363 L376A33-F46 HydrophobicContact CB-CB 4.26Å; A33-F46 PolarHBondContact N-O 3.39Å; A33-F46 PolarHBondContact O-N 2.95Å; A33-P95 HydrophobicContact CB-CB 4.27Å; A33-P95 HydrophobicContact CB-CG 4.19Å; A33-P95 WeakPolarHBondContact CB-O 3.23Å; A33-P97 HydrophobicContact CB-CG 4.05Å; A33-D363 WeakPolarHBondContact CA-OD2 3.19Å; A33-L376 WeakPolarHBondContact O-CD1 3.45Å
34L98.9Very high97.2Very high1 Ų134.9 Ų34.91%0.00519%0.192CC..EExtended strand (participates in β ladder)trans-128132.6-173.8-174.763.2000109.9F43 A45 D363 A365 L376 F390L34-F43 HydrophobicContact CD1-CB 4.31Å; L34-F43 HydrophobicContact CD1-CD1 4Å; L34-F43 HydrophobicContact CG-CD1 4.43Å; L34-A45 HydrophobicContact CD1-CB 4.3Å; L34-D363 HydrophobicContact CB-CB 4.23Å; L34-D363 PolarHBondContact N-OD2 2.96Å; L34-A365 HydrophobicContact CD2-CB 3.77Å; L34-A365 HydrophobicContact CG-CB 4.02Å; L34-L376 HydrophobicContact CB-CD1 3.89Å; L34-L376 HydrophobicContact CB-CG 3.99Å; L34-L376 HydrophobicContact CD1-CD1 4.15Å; L34-L376 HydrophobicContact CD1-CG 4.1Å; L34-L376 HydrophobicContact CD2-CG 4.28Å; L34-L376 HydrophobicContact CG-CG 4.34Å; L34-F390 HydrophobicContact CD2-CE2 4.31Å
35L98.4Very high97.4Very high18 Ų1828.3 Ų28.39%0.09415%0.146CC..EExtended strand (participates in β ladder)trans-133135.1172.5-173.872.7000109.7L37 F43 L44 P97 L106L35-L37 HydrophobicContact CD2-CD2 3.92Å; L35-L37 HydrophobicContact CG-CD2 4.32Å; L35-F43 CarbonylContact O-C 3.51Å; L35-F43 WeakPolarHBondContact O-CA 3.46Å; L35-L44 PolarHBondContact N-O 2.81Å; L35-L44 PolarHBondContact O-N 2.75Å; L35-P97 HydrophobicContact CB-CB 4.26Å; L35-P97 HydrophobicContact CB-CG 4.11Å; L35-P97 HydrophobicContact CD2-CB 4.17Å; L35-L106 HydrophobicContact CD2-CD1 3.24Å
36Y98Very high97.6Very high27 Ų2724.2 Ų24.211%0.10612%0.118CC..EExtended strand (participates in β ladder)trans-106.6121.1174-178.2-118.4000110.9R38 H41 F43 L68 N367Y36-R38 HydrophobicContact CE1-CB 4.35Å; Y36-H41 PolarHBondContact OH-ND1 3.02Å; Y36-H41 VanDerWaalsContact OH-ND1 3.12Å; Y36-F43 AromaticContact CD2-CD1 3.6Å; Y36-F43 HydrophobicContact CD2-CD1 3.6Å; Y36-F43 AromaticContact CD2-CD2 3.97Å; Y36-F43 HydrophobicContact CD2-CD2 3.97Å; Y36-F43 AromaticContact CD2-CE1 3.42Å; Y36-F43 HydrophobicContact CD2-CE1 3.42Å; Y36-F43 VanDerWaalsContact CD2-CE1 3.42Å; Y36-F43 AromaticContact CD2-CE2 3.81Å; Y36-F43 HydrophobicContact CD2-CE2 3.81Å; Y36-F43 AromaticContact CD2-CG 3.87Å; Y36-F43 HydrophobicContact CD2-CG 3.87Å; Y36-F43 AromaticContact CD2-CZ 3.54Å; Y36-F43 HydrophobicContact CD2-CZ 3.54Å; Y36-F43 HydrophobicContact CE2-CD2 4.22Å; Y36-F43 HydrophobicContact CE2-CE1 4.23Å; Y36-F43 AromaticContact CE2-CE2 3.86Å; Y36-F43 HydrophobicContact CE2-CE2 3.86Å; Y36-F43 AromaticContact CE2-CZ 3.87Å; Y36-F43 HydrophobicContact CE2-CZ 3.87Å; Y36-F43 HydrophobicContact CG-CD1 4.15Å; Y36-F43 AromaticContact CG-CE1 3.81Å; Y36-F43 HydrophobicContact CG-CE1 3.81Å; Y36-F43 HydrophobicContact CG-CZ 4.19Å; Y36-L68 HydrophobicContact CE2-CD2 4.33Å; Y36-N367 HydrophobicContact CD1-CB 4.12Å; Y36-N367 HydrophobicContact CE1-CB 3.8Å; Y36-N367 VanDerWaalsContact CE1-CG 3.44Å; Y36-N367 WeakPolarHBondContact CE1-OD1 3.46Å; Y36-N367 PolarHBondContact OH-ND2 2.92Å
37L97.4Very high97.8Very high0 Ų022.8 Ų22.80%010%0.104CC..EExtended strand (participates in β ladder)trans-94.299.7176-58.8-176.2000109.6L35 H39 C40 H41 T42 L44 Y99 D140L35-L37 HydrophobicContact CD2-CD2 3.92Å; L35-L37 HydrophobicContact CG-CD2 4.32Å; L37-H39 PolarHBondContact O-N 2.86Å; L37-C40 PolarHBondContact O-N 2.74Å; L37-H41 WeakPolarHBondContact O-CA 3.48Å; L37-H41 PolarHBondContact O-N 3.1Å; L37-T42 WeakPolarHBondContact CB-O 3.4Å; L37-T42 PolarHBondContact N-O 3.42Å; L37-T42 PolarHBondContact O-N 3.39Å; L37-T42 VanDerWaalsContact O-N 3.11Å; L37-L44 HydrophobicContact CD1-CD1 3.9Å; L37-L44 HydrophobicContact CD1-CG 4.22Å; L37-L44 HydrophobicContact CG-CD1 4.36Å; L37-L44 HydrophobicContact CG-CG 4.48Å; L37-Y99 HydrophobicContact CD2-CD1 4.27Å; L37-Y99 HydrophobicContact CD2-CD2 3.59Å; L37-Y99 HydrophobicContact CD2-CE2 3.92Å; L37-Y99 HydrophobicContact CD2-CG 3.78Å; L37-D140 HydrophobicContact CD1-CB 3.73Å
38R94.5Very high97.9Very high138 Ų13821.1 Ų21.152%0.52110%0.095SC..G310 helixtrans-60.3-43.9-175.4-173.6-178.1178.2-170.1-1.1113.1Y36 C40 H41 D369Y36-R38 HydrophobicContact CE1-CB 4.35Å; R38-C40 PolarHBondContact O-N 3.2Å; R38-C40 VanDerWaalsContact O-N 3.13Å; R38-H41 PolarHBondContact O-CE1 3.1Å; R38-H41 PolarHBondContact O-N 2.81Å; R38-H41 PolarHBondContact O-ND1 2.95Å; R38-D369 VanDerWaalsContact CG-OD2 3.23Å; R38-D369 WeakPolarHBondContact CG-OD2 3.27Å; R38-D369 IonicContact CZ-OD1 3.95Å; R38-D369 IonicContact CZ-OD2 2.81Å; R38-D369 VanDerWaalsContact NE-CG 3.33Å; R38-D369 IonicContact NE-OD1 3.05Å; R38-D369 PolarHBondContact NE-OD1 3.27Å; R38-D369 IonicContact NE-OD2 2.82Å; R38-D369 PolarHBondContact NE-OD2 3.32Å; R38-D369 IonicContact NH2-OD1 3.23Å; R38-D369 PolarHBondContact NH2-OD1 2.85Å
39H93.9Very high97.9Very high87 Ų8723.2 Ų23.240%0.40310%0.104SC..G310 helixtrans-65.5-19.2-172.765.6-76.5000114.2L37 Y99 D140L37-H39 PolarHBondContact O-N 2.86Å; H39-Y99 AromaticContact CE1-CZ 3.56Å; H39-Y99 PolarHBondContact CE1-OH 3.23Å; H39-Y99 AromaticContact ND1-CZ 3.93Å; H39-Y99 PolarHBondContact ND1-OH 3.05Å; H39-D140 IonicContact CD2-OD2 2.65Å; H39-D140 IonicContact CE1-OD1 3.63Å; H39-D140 PolarHBondContact CE1-OD1 3.37Å; H39-D140 IonicContact CE1-OD2 3.07Å; H39-D140 IonicContact NE2-OD1 3.8Å; H39-D140 PolarHBondContact NE2-OD1 3.41Å; H39-D140 IonicContact NE2-OD2 3.07Å; H39-D140 PolarHBondContact NE2-OD2 2.94Å
40C94.8Very high97.8Very high33 Ų3322.3 Ų22.322%0.22310%0.1CC..G310 helixtrans-129.515.7177.763.10000112.9L37 R38 T42 D140L37-C40 PolarHBondContact O-N 2.74Å; R38-C40 PolarHBondContact O-N 3.2Å; R38-C40 VanDerWaalsContact O-N 3.13Å; C40-T42 PolarHBondContact O-N 3.03Å; C40-T42 VanDerWaalsContact O-N 3.09Å; C40-T42 PolarHBondContact O-OG1 2.71Å; C40-D140 PolarHBondContact SG-OD2 3.03Å; C40-D140 VanDerWaalsContact SG-OD2 3.4Å
41H96.1Very high97.8Very high85 Ų8525 Ų2539%0.39412%0.118SC..THydrogen-bonded Turntrans45.341.7179.1-56.3-63000114.4Y36 L37 R38 L68 D369Y36-H41 PolarHBondContact OH-ND1 3.02Å; Y36-H41 VanDerWaalsContact OH-ND1 3.12Å; L37-H41 WeakPolarHBondContact O-CA 3.48Å; L37-H41 PolarHBondContact O-N 3.1Å; R38-H41 PolarHBondContact O-CE1 3.1Å; R38-H41 PolarHBondContact O-N 2.81Å; R38-H41 PolarHBondContact O-ND1 2.95Å; H41-L68 HydrophobicContact CB-CB 4.34Å; H41-L68 WeakPolarHBondContact O-CB 3.45Å; H41-L68 PolarHBondContact O-N 3.01Å; H41-D369 IonicContact CE1-OD2 3.19Å
42T97.7Very high97.7Very high9 Ų926 Ų266%0.05513%0.125CC..EExtended strand (participates in β ladder)trans-118127.4-173.1-64.40000111.4L37 C40 L44 R65 G66L37-T42 WeakPolarHBondContact CB-O 3.4Å; L37-T42 PolarHBondContact N-O 3.42Å; L37-T42 PolarHBondContact O-N 3.39Å; L37-T42 VanDerWaalsContact O-N 3.11Å; C40-T42 PolarHBondContact O-N 3.03Å; C40-T42 VanDerWaalsContact O-N 3.09Å; C40-T42 PolarHBondContact O-OG1 2.71Å; T42-L44 HydrophobicContact CG2-CD2 4.06Å; T42-R65 HydrophobicContact CG2-CB 4.33Å; T42-G66 CarbonylContact C-O 3.45Å; T42-G66 WeakPolarHBondContact CA-O 3.45Å
43F98.5Very high97.5Very high1 Ų130.7 Ų30.70%0.00415%0.146CC..EExtended strand (participates in β ladder)trans-83.5139.5165.7-67.2-81.8000110.8L34 L35 Y36 R65 G66 L68 V74 W76 A365 S374 F390L34-F43 HydrophobicContact CD1-CB 4.31Å; L34-F43 HydrophobicContact CD1-CD1 4Å; L34-F43 HydrophobicContact CG-CD1 4.43Å; L35-F43 CarbonylContact O-C 3.51Å; L35-F43 WeakPolarHBondContact O-CA 3.46Å; Y36-F43 AromaticContact CD2-CD1 3.6Å; Y36-F43 HydrophobicContact CD2-CD1 3.6Å; Y36-F43 AromaticContact CD2-CD2 3.97Å; Y36-F43 HydrophobicContact CD2-CD2 3.97Å; Y36-F43 AromaticContact CD2-CE1 3.42Å; Y36-F43 HydrophobicContact CD2-CE1 3.42Å; Y36-F43 VanDerWaalsContact CD2-CE1 3.42Å; Y36-F43 AromaticContact CD2-CE2 3.81Å; Y36-F43 HydrophobicContact CD2-CE2 3.81Å; Y36-F43 AromaticContact CD2-CG 3.87Å; Y36-F43 HydrophobicContact CD2-CG 3.87Å; Y36-F43 AromaticContact CD2-CZ 3.54Å; Y36-F43 HydrophobicContact CD2-CZ 3.54Å; Y36-F43 HydrophobicContact CE2-CD2 4.22Å; Y36-F43 HydrophobicContact CE2-CE1 4.23Å; Y36-F43 AromaticContact CE2-CE2 3.86Å; Y36-F43 HydrophobicContact CE2-CE2 3.86Å; Y36-F43 AromaticContact CE2-CZ 3.87Å; Y36-F43 HydrophobicContact CE2-CZ 3.87Å; Y36-F43 HydrophobicContact CG-CD1 4.15Å; Y36-F43 AromaticContact CG-CE1 3.81Å; Y36-F43 HydrophobicContact CG-CE1 3.81Å; Y36-F43 HydrophobicContact CG-CZ 4.19Å; F43-R65 CarbonylContact O-C 3.59Å; F43-R65 WeakPolarHBondContact O-CA 3.44Å; F43-G66 PolarHBondContact N-O 3.4Å; F43-G66 PolarHBondContact O-N 2.83Å; F43-L68 HydrophobicContact CE2-CB 4.15Å; F43-L68 HydrophobicContact CE2-CD1 4.39Å; F43-V74 HydrophobicContact CD2-CG1 4.02Å; F43-V74 HydrophobicContact CD2-CG2 4.1Å; F43-V74 HydrophobicContact CE2-CG2 3.9Å; F43-W76 HydrophobicContact CB-CH2 3.64Å; F43-W76 HydrophobicContact CB-CZ2 4.36Å; F43-W76 HydrophobicContact CB-CZ3 4.2Å; F43-W76 HydrophobicContact CG-CH2 4.43Å; F43-A365 HydrophobicContact CE1-CB 4.46Å; F43-S374 WeakPolarHBondContact CZ-OG 3.44Å; F43-F390 HydrophobicContact CD1-CE2 4.31Å; F43-F390 HydrophobicContact CD2-CZ 4.43Å; F43-F390 HydrophobicContact CE1-CE2 4.36Å; F43-F390 HydrophobicContact CE1-CZ 4.49Å; F43-F390 HydrophobicContact CE2-CZ 4.22Å; F43-F390 HydrophobicContact CG-CE2 4.47Å; F43-F390 HydrophobicContact CZ-CZ 4.24Å
44L98.8Very high97.4Very high0 Ų034.2 Ų34.20%016%0.162CC..EExtended strand (participates in β ladder)trans-114.2111.4166.7-55.8-176.8000107.9L35 L37 T42 F46 M63 R65 L106L35-L44 PolarHBondContact N-O 2.81Å; L35-L44 PolarHBondContact O-N 2.75Å; L37-L44 HydrophobicContact CD1-CD1 3.9Å; L37-L44 HydrophobicContact CD1-CG 4.22Å; L37-L44 HydrophobicContact CG-CD1 4.36Å; L37-L44 HydrophobicContact CG-CG 4.48Å; T42-L44 HydrophobicContact CG2-CD2 4.06Å; L44-F46 HydrophobicContact CB-CD2 4.42Å; L44-F46 HydrophobicContact CB-CE2 3.52Å; L44-F46 HydrophobicContact CB-CZ 3.81Å; L44-F46 HydrophobicContact CD1-CE2 4.49Å; L44-F46 HydrophobicContact CD1-CZ 4.15Å; L44-M63 HydrophobicContact CB-SD 4.21Å; L44-M63 HydrophobicContact CD1-SD 4.4Å; L44-M63 HydrophobicContact CD2-CE 4.46Å; L44-M63 HydrophobicContact CD2-SD 3.99Å; L44-M63 HydrophobicContact CG-SD 4.44Å; L44-R65 HydrophobicContact CD2-CB 4.37Å; L44-R65 HydrophobicContact CD2-CG 3.71Å; L44-L106 HydrophobicContact CD1-CD2 3.3Å
45A98.9Very high97.3Very high0 Ų038.5 Ų38.50%019%0.185CC..EExtended strand (participates in β ladder)trans-104117.9177.700000109.4L19 F20 L34 M63 R64 W76 L376L19-A45 HydrophobicContact CD1-CB 3.68Å; F20-A45 HydrophobicContact CE2-CB 4.39Å; L34-A45 HydrophobicContact CD1-CB 4.3Å; A45-M63 CarbonylContact O-C 3.56Å; A45-M63 WeakPolarHBondContact O-CA 3.43Å; A45-R64 PolarHBondContact N-O 2.9Å; A45-R64 PolarHBondContact O-N 3.05Å; A45-W76 HydrophobicContact CB-CH2 3.8Å; A45-W76 HydrophobicContact CB-CZ3 3.61Å; A45-L376 HydrophobicContact CB-CD1 3.8Å; A45-L376 HydrophobicContact CB-CD2 4.25Å
46F98.9Very high97.2Very high0 Ų041.8 Ų41.80%020%0.197CC..EExtended strand (participates in β ladder)trans-107.2151.4-179.5-56.6-92.5000111.1P32 A33 L44 V62 M63 I82 P95 P97 L108 W144P32-F46 WeakPolarHBondContact CA-O 3.39Å; A33-F46 HydrophobicContact CB-CB 4.26Å; A33-F46 PolarHBondContact N-O 3.39Å; A33-F46 PolarHBondContact O-N 2.95Å; L44-F46 HydrophobicContact CB-CD2 4.42Å; L44-F46 HydrophobicContact CB-CE2 3.52Å; L44-F46 HydrophobicContact CB-CZ 3.81Å; L44-F46 HydrophobicContact CD1-CE2 4.49Å; L44-F46 HydrophobicContact CD1-CZ 4.15Å; F46-V62 VanDerWaalsContact CA-O 3.3Å; F46-V62 WeakPolarHBondContact CA-O 3.43Å; F46-M63 HydrophobicContact CD1-CB 3.94Å; F46-M63 HydrophobicContact CD1-CG 3.78Å; F46-M63 HydrophobicContact CD1-SD 4.22Å; F46-M63 HydrophobicContact CE1-CB 4.07Å; F46-M63 HydrophobicContact CE1-CG 3.61Å; F46-M63 HydrophobicContact CE1-SD 3.42Å; F46-M63 WeakPolarHBondContact CE1-SD 3.44Å; F46-M63 HydrophobicContact CG-CG 4.37Å; F46-M63 HydrophobicContact CZ-CG 4.06Å; F46-M63 HydrophobicContact CZ-SD 3.62Å; F46-I82 HydrophobicContact CD1-CD1 3.79Å; F46-I82 HydrophobicContact CE1-CD1 3.71Å; F46-P95 HydrophobicContact CB-CB 3.93Å; F46-P95 HydrophobicContact CB-CG 4.22Å; F46-P97 HydrophobicContact CD2-CB 4.25Å; F46-P97 HydrophobicContact CD2-CG 3.92Å; F46-P97 HydrophobicContact CE2-CB 3.77Å; F46-P97 HydrophobicContact CE2-CG 3.88Å; F46-P97 HydrophobicContact CZ-CB 4.33Å; F46-L108 HydrophobicContact CD1-CD1 4.2Å; F46-L108 HydrophobicContact CD1-CD2 3.99Å; F46-L108 HydrophobicContact CE1-CD1 4.25Å; F46-L108 HydrophobicContact CE1-CD2 3.83Å; F46-L108 HydrophobicContact CG-CD1 4.48Å; F46-W144 AromaticContact CE1-CH2 3.97Å; F46-W144 HydrophobicContact CE1-CH2 3.97Å; F46-W144 AromaticContact CE1-CZ2 3.75Å; F46-W144 HydrophobicContact CE1-CZ2 3.75Å; F46-W144 AromaticContact CZ-CH2 3.99Å; F46-W144 HydrophobicContact CZ-CH2 3.99Å; F46-W144 AromaticContact CZ-CZ2 3.97Å; F46-W144 HydrophobicContact CZ-CZ2 3.97Å
47A98.9Very high97.1Very high0 Ų041.7 Ų41.70%020%0.198CC..EExtended strand (participates in β ladder)trans-152.2157.4169.800000111.1F20 L61 V62 I388F20-A47 HydrophobicContact CD2-CB 4.04Å; F20-A47 HydrophobicContact CE2-CB 4.02Å; F20-A47 HydrophobicContact CG-CB 4.35Å; F20-A47 HydrophobicContact CZ-CB 4.31Å; A47-L61 WeakPolarHBondContact O-CA 3.48Å; A47-V62 HydrophobicContact CB-CG2 4Å; A47-V62 PolarHBondContact N-O 2.92Å; A47-V62 WeakPolarHBondContact O-CG2 3.43Å; A47-V62 PolarHBondContact O-N 3.29Å; A47-I388 HydrophobicContact CB-CD1 3.56Å
48E98.8Very high97.1Very high0 Ų041.7 Ų41.70%020%0.198CC..EExtended strand (participates in β ladder)trans-72.9133.5161.5-67.6-179.3-167.700110.3Y29 R30 I31 R50 L61 M93 N94Y29-E48 VanDerWaalsContact CA-O 3.25Å; Y29-E48 WeakPolarHBondContact CA-O 3.19Å; R30-E48 PolarHBondContact N-O 2.94Å; R30-E48 VanDerWaalsContact N-O 3.08Å; R30-E48 WeakPolarHBondContact O-CB 3.47Å; R30-E48 PolarHBondContact O-N 3.35Å; I31-E48 HydrophobicContact CB-CG 4.04Å; I31-E48 HydrophobicContact CG1-CG 4.18Å; I31-E48 WeakPolarHBondContact CG1-OE1 3.47Å; E48-R50 HydrophobicContact CB-CG 4.22Å; E48-R50 IonicContact OE1-NH2 3.82Å; E48-R50 IonicContact OE2-CZ 3.11Å; E48-R50 IonicContact OE2-NE 2.75Å; E48-R50 PolarHBondContact OE2-NE 3.29Å; E48-R50 IonicContact OE2-NH2 2.69Å; E48-R50 PolarHBondContact OE2-NH2 3.15Å; E48-L61 HydrophobicContact CG-CD2 4.05Å; E48-M93 VanDerWaalsContact OE1-CA 3.22Å; E48-M93 WeakPolarHBondContact OE1-CA 3.29Å; E48-M93 VanDerWaalsContact OE1-CB 3.29Å; E48-M93 WeakPolarHBondContact OE1-CB 3.42Å; E48-N94 PolarHBondContact OE1-N 3.42Å
49K98.6Very high97.3Very high47 Ų4738.5 Ų38.520%0.20419%0.188CC..EExtended strand (participates in β ladder)trans-96.5120.8164.1-176.9177.1-179.3178.10109.2I27 Y29 K59 R60 V62 E81I27-K49 HydrophobicContact CG2-CG 3.98Å; Y29-K49 HydrophobicContact CD1-CB 4.17Å; Y29-K49 HydrophobicContact CD1-CG 4.37Å; Y29-K49 HydrophobicContact CE1-CB 3.9Å; Y29-K49 HydrophobicContact CE1-CD 4.08Å; Y29-K49 HydrophobicContact CE1-CG 3.73Å; K49-K59 PolarHBondContact O-N 2.78Å; K49-R60 PolarHBondContact N-O 3.07Å; K49-R60 PolarHBondContact O-N 3.49Å; K49-V62 HydrophobicContact CB-CG1 3.93Å; K49-V62 HydrophobicContact CB-CG2 4.46Å; K49-V62 HydrophobicContact CD-CG1 4.01Å; K49-E81 WeakPolarHBondContact CD-OE1 3.15Å; K49-E81 IonicContact NZ-OE1 2.69Å; K49-E81 PolarHBondContact NZ-OE1 3.05Å
50R98.3Very high97.4Very high3 Ų337.9 Ų37.91%0.01118%0.182CC..EExtended strand (participates in β ladder)trans-120.9148.1-175.8-47.5-171.6170.5-173.3-4.4111.1I27 T28 E48 S52 F53 D55 D57 A58I27-R50 VanDerWaalsContact CA-O 3.28Å; I27-R50 WeakPolarHBondContact CA-O 3.42Å; T28-R50 PolarHBondContact N-O 2.77Å; T28-R50 WeakPolarHBondContact O-CB 3.42Å; T28-R50 PolarHBondContact O-N 2.88Å; E48-R50 HydrophobicContact CB-CG 4.22Å; E48-R50 IonicContact OE1-NH2 3.82Å; E48-R50 IonicContact OE2-CZ 3.11Å; E48-R50 IonicContact OE2-NE 2.75Å; E48-R50 PolarHBondContact OE2-NE 3.29Å; E48-R50 IonicContact OE2-NH2 2.69Å; E48-R50 PolarHBondContact OE2-NH2 3.15Å; R50-S52 VanDerWaalsContact C-N 3.27Å; R50-S52 WeakPolarHBondContact CB-O 3.4Å; R50-F53 PolarHBondContact NH1-O 2.66Å; R50-D55 IonicContact CZ-OD1 3.52Å; R50-D55 IonicContact NH1-OD1 2.73Å; R50-D55 PolarHBondContact NH1-OD1 3.45Å; R50-D55 IonicContact NH2-OD1 3.48Å; R50-D55 PolarHBondContact NH2-OD1 3.4Å; R50-D57 WeakPolarHBondContact CA-O 3.42Å; R50-A58 HydrophobicContact CG-CB 4.2Å
51T97.7Very high97.6Very high70 Ų7036.3 Ų36.343%0.42917%0.171SC..SBendtrans-75.4-17.6174.846.80000113.4G26 D57 K59G26-T51 CarbonylContact C-O 3.59Å; T51-D57 PolarHBondContact N-O 3.44Å; T51-D57 WeakPolarHBondContact OG1-CB 3.36Å; T51-D57 PolarHBondContact OG1-O 3.32Å; T51-K59 HydrophobicContact CG2-CD 4.35Å; T51-K59 HydrophobicContact CG2-CG 3.89Å
52S96.9Very high97.8Very high24 Ų2432.3 Ų32.317%0.16815%0.153CC..SBendtrans-150-178.1170.887.50000109.1R50 H54 D57R50-S52 VanDerWaalsContact C-N 3.27Å; R50-S52 WeakPolarHBondContact CB-O 3.4Å; S52-H54 PolarHBondContact O-N 2.9Å; S52-H54 PolarHBondContact OG-CD2 3.37Å; S52-H54 VanDerWaalsContact OG-CD2 3.29Å; S52-H54 PolarHBondContact OG-N 3.36Å; S52-H54 VanDerWaalsContact OG-N 3.1Å; S52-D57 WeakPolarHBondContact CB-OD2 3.46Å; S52-D57 PolarHBondContact OG-OD2 2.81Å
53F94.7Very high97.8Very high102 Ų10232 Ų3245%0.44715%0.151SC..SBendtrans-69.6-15175.963.5-92.5000114.2T28 R50 L385T28-F53 HydrophobicContact CG2-CB 4.35Å; R50-F53 PolarHBondContact NH1-O 2.66Å; F53-L385 HydrophobicContact CB-CD1 4.04Å; F53-L385 HydrophobicContact CD2-CD1 4.47Å; F53-L385 HydrophobicContact CG-CD1 4.48Å
54H96.7Very high97.8Very high74 Ų7434.4 Ų34.434%0.34316%0.16SC..SBendtrans-70.9144.2-176.4-65.1-66.7000113.2S52 Y56 D57S52-H54 PolarHBondContact O-N 2.9Å; S52-H54 PolarHBondContact OG-CD2 3.37Å; S52-H54 VanDerWaalsContact OG-CD2 3.29Å; S52-H54 PolarHBondContact OG-N 3.36Å; S52-H54 VanDerWaalsContact OG-N 3.1Å; H54-Y56 VanDerWaalsContact C-N 3.34Å; H54-Y56 HydrophobicContact CB-CD1 4.21Å; H54-Y56 HydrophobicContact CB-CE1 3.8Å; H54-Y56 HydrophobicContact CB-CE2 4.16Å; H54-Y56 AromaticContact CG-CZ 3.91Å; H54-Y56 PolarHBondContact O-N 3.02Å; H54-D57 HydrophobicContact CB-CB 4.41Å; H54-D57 WeakPolarHBondContact O-CB 3.43Å; H54-D57 PolarHBondContact O-N 3.13Å; H54-D57 VanDerWaalsContact O-N 3.11Å
55D96.3Very high97.8Very high91 Ų9137.5 Ų37.549%0.48717%0.172SC..G310 helixtrans-63.4-35.6-177.6-62.2-23.5000113.4R30 R50 D57 A58 M93R30-D55 IonicContact NH1-OD1 3.96Å; R50-D55 IonicContact CZ-OD1 3.52Å; R50-D55 IonicContact NH1-OD1 2.73Å; R50-D55 PolarHBondContact NH1-OD1 3.45Å; R50-D55 IonicContact NH2-OD1 3.48Å; R50-D55 PolarHBondContact NH2-OD1 3.4Å; D55-D57 PolarHBondContact O-N 3.21Å; D55-A58 PolarHBondContact O-N 3.13Å; D55-M93 HydrophobicContact CB-CE 4.04Å; D55-M93 WeakPolarHBondContact O-CE 3.13Å
56Y96Very high97.8Very high87 Ų8737.5 Ų37.534%0.34117%0.172SC..G310 helixtrans-75.4-4.9178.761-103.7000113.7H54 R91 T118H54-Y56 VanDerWaalsContact C-N 3.34Å; H54-Y56 HydrophobicContact CB-CD1 4.21Å; H54-Y56 HydrophobicContact CB-CE1 3.8Å; H54-Y56 HydrophobicContact CB-CE2 4.16Å; H54-Y56 AromaticContact CG-CZ 3.91Å; H54-Y56 PolarHBondContact O-N 3.02Å; Y56-R91 WeakPolarHBondContact O-CD 3.47Å; Y56-T118 HydrophobicContact CD1-CG2 4.08Å; Y56-T118 HydrophobicContact CG-CG2 4.45Å
57D97.1Very high97.7Very high25 Ų2541.4 Ų41.413%0.13419%0.192CC..G310 helixtrans-98.94.5179.1-76.8-23.9000113.3R50 T51 S52 H54 D55R50-D57 WeakPolarHBondContact CA-O 3.42Å; T51-D57 PolarHBondContact N-O 3.44Å; T51-D57 WeakPolarHBondContact OG1-CB 3.36Å; T51-D57 PolarHBondContact OG1-O 3.32Å; S52-D57 WeakPolarHBondContact CB-OD2 3.46Å; S52-D57 PolarHBondContact OG-OD2 2.81Å; H54-D57 HydrophobicContact CB-CB 4.41Å; H54-D57 WeakPolarHBondContact O-CB 3.43Å; H54-D57 PolarHBondContact O-N 3.13Å; H54-D57 VanDerWaalsContact O-N 3.11Å; D55-D57 PolarHBondContact O-N 3.21Å
58A97.8Very high97.6Very high0 Ų042 Ų420%020%0.195CC..EExtended strand (participates in β ladder)trans-56.1146.2167.400000111.4R50 D55 R91 M93R50-A58 HydrophobicContact CG-CB 4.2Å; D55-A58 PolarHBondContact O-N 3.13Å; A58-R91 WeakPolarHBondContact O-CB 3.29Å; A58-M93 HydrophobicContact CB-CE 4.42Å; A58-M93 HydrophobicContact CB-CG 3.51Å; A58-M93 HydrophobicContact CB-SD 4.16Å
59K97.1Very high97.3Very high70 Ų7044.9 Ų44.930%0.30421%0.209SC..EExtended strand (participates in β ladder)trans-129.9-55.4-178.4-61.2-62.2174.9-172.20112.5K49 T51K49-K59 PolarHBondContact O-N 2.78Å; T51-K59 HydrophobicContact CG2-CD 4.35Å; T51-K59 HydrophobicContact CG2-CG 3.89Å
60R97.8Very high96.9Very high74 Ų7451.9 Ų51.928%0.27924%0.242SC..EExtended strand (participates in β ladder)trans-144162.8-169.3-64.3-63.3-179.4-96.93.6110.2K49K49-R60 PolarHBondContact N-O 3.07Å; K49-R60 PolarHBondContact O-N 3.49Å
61L98.8Very high96.5Very high0 Ų057.9 Ų57.90%028%0.275CS..EExtended strand (participates in β ladder)trans-94.5138.9167.1-56.6179.2000109.1A47 E48 I82 A85 T92 P95 L108 F110A47-L61 WeakPolarHBondContact O-CA 3.48Å; E48-L61 HydrophobicContact CG-CD2 4.05Å; L61-I82 HydrophobicContact CB-CD1 4.37Å; L61-I82 PolarHBondContact O-N 3.37Å; L61-A85 HydrophobicContact CD1-CB 4.41Å; L61-T92 HydrophobicContact CD1-CG2 3.74Å; L61-T92 HydrophobicContact CD2-CG2 4.03Å; L61-T92 HydrophobicContact CG-CG2 3.55Å; L61-P95 HydrophobicContact CD1-CB 4.18Å; L61-P95 HydrophobicContact CD2-CB 4.16Å; L61-P95 HydrophobicContact CD2-CG 4.23Å; L61-L108 HydrophobicContact CD1-CD2 3.98Å; L61-L108 HydrophobicContact CD1-CG 4.47Å; L61-F110 HydrophobicContact CD1-CB 3.92Å; L61-F110 HydrophobicContact CD1-CD1 4.12Å; L61-F110 HydrophobicContact CD1-CG 4.07Å
62V98.8Very high96Very high2 Ų255.6 Ų55.61%0.01227%0.265CS..EExtended strand (participates in β ladder)trans-115.3154.5171.3-70.40000110F20 Y29 F46 A47 K49 Q80 E81F20-V62 HydrophobicContact CD1-CG2 3.98Å; F20-V62 HydrophobicContact CE1-CB 4.17Å; F20-V62 HydrophobicContact CE1-CG2 3.53Å; F20-V62 HydrophobicContact CZ-CG2 4.16Å; Y29-V62 HydrophobicContact CD1-CG2 3.74Å; Y29-V62 HydrophobicContact CE1-CG1 4.33Å; Y29-V62 HydrophobicContact CE1-CG2 3.87Å; F46-V62 VanDerWaalsContact CA-O 3.3Å; F46-V62 WeakPolarHBondContact CA-O 3.43Å; A47-V62 HydrophobicContact CB-CG2 4Å; A47-V62 PolarHBondContact N-O 2.92Å; A47-V62 WeakPolarHBondContact O-CG2 3.43Å; A47-V62 PolarHBondContact O-N 3.29Å; K49-V62 HydrophobicContact CB-CG1 3.93Å; K49-V62 HydrophobicContact CB-CG2 4.46Å; K49-V62 HydrophobicContact CD-CG1 4.01Å; V62-Q80 CarbonylContact C-O 3.57Å; V62-Q80 VanDerWaalsContact CA-O 3.25Å; V62-Q80 WeakPolarHBondContact CA-O 3.49Å; V62-E81 HydrophobicContact CG1-CG 3.7Å
63M98.7Very high95.8Very high2 Ų257.1 Ų57.11%0.0128%0.276CS..EExtended strand (participates in β ladder)trans-137.4145.7178.3-169.7-170.666.100111L44 A45 F46 R65 Q80 I82 G141 W144L44-M63 HydrophobicContact CB-SD 4.21Å; L44-M63 HydrophobicContact CD1-SD 4.4Å; L44-M63 HydrophobicContact CD2-CE 4.46Å; L44-M63 HydrophobicContact CD2-SD 3.99Å; L44-M63 HydrophobicContact CG-SD 4.44Å; A45-M63 CarbonylContact O-C 3.56Å; A45-M63 WeakPolarHBondContact O-CA 3.43Å; F46-M63 HydrophobicContact CD1-CB 3.94Å; F46-M63 HydrophobicContact CD1-CG 3.78Å; F46-M63 HydrophobicContact CD1-SD 4.22Å; F46-M63 HydrophobicContact CE1-CB 4.07Å; F46-M63 HydrophobicContact CE1-CG 3.61Å; F46-M63 HydrophobicContact CE1-SD 3.42Å; F46-M63 WeakPolarHBondContact CE1-SD 3.44Å; F46-M63 HydrophobicContact CG-CG 4.37Å; F46-M63 HydrophobicContact CZ-CG 4.06Å; F46-M63 HydrophobicContact CZ-SD 3.62Å; M63-R65 HydrophobicContact CE-CG 3.74Å; M63-Q80 PolarHBondContact N-O 3.03Å; M63-Q80 PolarHBondContact O-N 2.64Å; M63-I82 HydrophobicContact CB-CD1 4.16Å; M63-I82 HydrophobicContact CB-CG1 4.25Å; M63-G141 WeakPolarHBondContact CE-O 3.45Å; M63-W144 HydrophobicContact SD-CZ2 3.95Å
64R98.7Very high95.9Very high52 Ų5253.6 Ų53.620%0.19626%0.263CS..EExtended strand (participates in β ladder)trans-120141.9162-64.6-174.387.9-178.7-2109.5L19 F20 A45 W76 S77L19-R64 VanDerWaalsContact O-CD 3.29Å; L19-R64 WeakPolarHBondContact O-CD 3.29Å; L19-R64 PolarHBondContact O-NH1 3.42Å; F20-R64 HydrophobicContact CE1-CG 3.82Å; F20-R64 HydrophobicContact CZ-CB 4.32Å; F20-R64 HydrophobicContact CZ-CG 3.72Å; A45-R64 PolarHBondContact N-O 2.9Å; A45-R64 PolarHBondContact O-N 3.05Å; R64-W76 HydrophobicContact CB-CE3 3.79Å; R64-W76 HydrophobicContact CB-CZ3 4.2Å; R64-S77 VanDerWaalsContact CZ-O 3.23Å; R64-S77 PolarHBondContact NE-O 2.96Å; R64-S77 PolarHBondContact NH2-O 2.98Å
65R98.4Very high95.9Very high65 Ų6556.4 Ų56.425%0.24528%0.276CS..EExtended strand (participates in β ladder)trans-98.4132.3171.4-59.1-178.668.7-133.81.8108.5T42 F43 L44 M63 W76 S77 D140T42-R65 HydrophobicContact CG2-CB 4.33Å; F43-R65 CarbonylContact O-C 3.59Å; F43-R65 WeakPolarHBondContact O-CA 3.44Å; L44-R65 HydrophobicContact CD2-CB 4.37Å; L44-R65 HydrophobicContact CD2-CG 3.71Å; M63-R65 HydrophobicContact CE-CG 3.74Å; R65-W76 CarbonylContact O-C 3.5Å; R65-W76 WeakPolarHBondContact O-CA 3.43Å; R65-S77 PolarHBondContact N-OG 3.07Å; R65-S77 VanDerWaalsContact N-OG 3.08Å; R65-S77 PolarHBondContact O-N 3.35Å; R65-S77 PolarHBondContact O-OG 2.88Å; R65-D140 PolarHBondContact NE-O 3.04Å
66G98.2Very high96Very high0 Ų053.9 Ų53.90%026%0.259CS..EExtended strand (participates in β ladder)trans-121.1109.9179.400000110.7T42 F43 L68 Q75 W76T42-G66 CarbonylContact C-O 3.45Å; T42-G66 WeakPolarHBondContact CA-O 3.45Å; F43-G66 PolarHBondContact N-O 3.4Å; F43-G66 PolarHBondContact O-N 2.83Å; G66-L68 PolarHBondContact O-N 3.14Å; G66-Q75 WeakPolarHBondContact CA-O 3.43Å; G66-W76 VanDerWaalsContact CA-CE3 3.45Å
67L97.3Very high96.1Very high81 Ų8151.6 Ų51.642%0.42426%0.256SS..EExtended strand (participates in β ladder)trans-82117.9176.5-177.764.3000109.5Q69 V74 Q75L67-Q69 PolarHBondContact O-N 3.07Å; L67-V74 WeakPolarHBondContact O-CA 3.46Å; L67-Q75 PolarHBondContact N-O 3.33Å; L67-Q75 PolarHBondContact O-N 3.07Å
68L96.2Very high96.1Very high13 Ų1354.4 Ų54.47%0.06828%0.278CS..EExtended strand (participates in β ladder)trans-73.3122.8174.5179.366.7000109.6Y36 H41 F43 G66 V74 N367 K370Y36-L68 HydrophobicContact CE2-CD2 4.33Å; H41-L68 HydrophobicContact CB-CB 4.34Å; H41-L68 WeakPolarHBondContact O-CB 3.45Å; H41-L68 PolarHBondContact O-N 3.01Å; F43-L68 HydrophobicContact CE2-CB 4.15Å; F43-L68 HydrophobicContact CE2-CD1 4.39Å; G66-L68 PolarHBondContact O-N 3.14Å; L68-V74 HydrophobicContact CD1-CG2 3.93Å; L68-N367 WeakPolarHBondContact CD2-ND2 3.49Å; L68-K370 HydrophobicContact CD2-CD 4.2Å
69Q94.2Very high96.1Very high60 Ų6056.8 Ų56.828%0.2830%0.295SS..PPolyproline II helixtrans-87.5165.6178-57.7-60.1-36.200111.2L67 D71 G72 S73 K370L67-Q69 PolarHBondContact O-N 3.07Å; Q69-D71 VanDerWaalsContact C-N 3.28Å; Q69-D71 VanDerWaalsContact CB-OD1 3.31Å; Q69-D71 WeakPolarHBondContact CB-OD1 3.47Å; Q69-D71 PolarHBondContact O-N 3.07Å; Q69-G72 PolarHBondContact O-N 2.65Å; Q69-G72 VanDerWaalsContact O-N 3.12Å; Q69-S73 WeakPolarHBondContact CB-O 3.15Å; Q69-S73 PolarHBondContact N-O 2.96Å; Q69-K370 PolarHBondContact O-NZ 3.45Å
70E89.8Confident96.1Very high194 Ų19458 Ų5891%0.90730%0.301SS*.THydrogen-bonded Turntrans-59.5-40177.7-67.8-176.1176.300111.9G72 K370E70-G72 PolarHBondContact O-N 2.81Å; E70-G72 VanDerWaalsContact O-N 3.09Å; E70-K370 PolarHBondContact O-NZ 3.35Å
71D89.4Confident96.1Very high130 Ų13059 Ų5970%0.69531%0.309SS*.THydrogen-bonded Turntrans-69.2-2.9178.372.4-3.2000114.6Q69 S73Q69-D71 VanDerWaalsContact C-N 3.28Å; Q69-D71 VanDerWaalsContact CB-OD1 3.31Å; Q69-D71 WeakPolarHBondContact CB-OD1 3.47Å; Q69-D71 PolarHBondContact O-N 3.07Å; D71-S73 VanDerWaalsContact C-N 3.33Å; D71-S73 WeakPolarHBondContact OD1-CB 2.83Å; D71-S73 PolarHBondContact OD1-N 3.31Å; D71-S73 PolarHBondContact OD1-OG 2.83Å; D71-S73 PolarHBondContact OD2-OG 3.01Å
72G87.4Confident96.1Very high22 Ų2259.4 Ų59.423%0.22731%0.311CS..SBendtrans87.2-4.2-179.600000114.4Q69 E70Q69-G72 PolarHBondContact O-N 2.65Å; Q69-G72 VanDerWaalsContact O-N 3.12Å; E70-G72 PolarHBondContact O-N 2.81Å; E70-G72 VanDerWaalsContact O-N 3.09Å
73S92.2Very high96Very high56 Ų5663.4 Ų63.439%0.39234%0.339SS..  trans-72.9156.2171.472.70000111.4Q69 D71Q69-S73 WeakPolarHBondContact CB-O 3.15Å; Q69-S73 PolarHBondContact N-O 2.96Å; D71-S73 VanDerWaalsContact C-N 3.33Å; D71-S73 WeakPolarHBondContact OD1-CB 2.83Å; D71-S73 PolarHBondContact OD1-N 3.31Å; D71-S73 PolarHBondContact OD1-OG 2.83Å; D71-S73 PolarHBondContact OD2-OG 3.01Å
74V96.5Very high96Very high28 Ų2864.2 Ų64.217%0.1734%0.344CS..EExtended strand (participates in β ladder)trans-117.5119.3177.2-1750000109.5F43 L67 L68 W76 F390F43-V74 HydrophobicContact CD2-CG1 4.02Å; F43-V74 HydrophobicContact CD2-CG2 4.1Å; F43-V74 HydrophobicContact CE2-CG2 3.9Å; L67-V74 WeakPolarHBondContact O-CA 3.46Å; L68-V74 HydrophobicContact CD1-CG2 3.93Å; V74-W76 HydrophobicContact CG1-CD2 4.12Å; V74-W76 HydrophobicContact CG1-CG 4.43Å; V74-W76 HydrophobicContact CG1-CZ2 3.75Å; V74-F390 HydrophobicContact CB-CE1 4.26Å; V74-F390 HydrophobicContact CG2-CE1 3.75Å; V74-F390 HydrophobicContact CG2-CZ 3.94Å
75Q97.5Very high96Very high133 Ų13361.7 Ų61.762%0.62134%0.335SS*.EExtended strand (participates in β ladder)trans-89.7107.6176.3-174.6-177.7-20.900110G66 L67G66-Q75 WeakPolarHBondContact CA-O 3.43Å; L67-Q75 PolarHBondContact N-O 3.33Å; L67-Q75 PolarHBondContact O-N 3.07Å
76W98.4Very high95.9Very high37 Ų3761.9 Ų61.914%0.1434%0.338CS..EExtended strand (participates in β ladder)trans-88.3132.8-177.9-66.695.2000113.1L19 F43 A45 R64 R65 G66 V74 F390L19-W76 HydrophobicContact CD1-CD2 3.97Å; L19-W76 HydrophobicContact CD1-CE3 3.95Å; L19-W76 HydrophobicContact CD1-CH2 3.56Å; L19-W76 HydrophobicContact CD1-CZ2 3.58Å; L19-W76 HydrophobicContact CD1-CZ3 3.75Å; L19-W76 HydrophobicContact CD2-CD2 3.62Å; L19-W76 HydrophobicContact CD2-CE3 4.31Å; L19-W76 HydrophobicContact CD2-CG 3.71Å; L19-W76 HydrophobicContact CD2-CZ2 4.2Å; L19-W76 HydrophobicContact CG-CD2 4.48Å; F43-W76 HydrophobicContact CB-CH2 3.64Å; F43-W76 HydrophobicContact CB-CZ2 4.36Å; F43-W76 HydrophobicContact CB-CZ3 4.2Å; F43-W76 HydrophobicContact CG-CH2 4.43Å; A45-W76 HydrophobicContact CB-CH2 3.8Å; A45-W76 HydrophobicContact CB-CZ3 3.61Å; R64-W76 HydrophobicContact CB-CE3 3.79Å; R64-W76 HydrophobicContact CB-CZ3 4.2Å; R65-W76 CarbonylContact O-C 3.5Å; R65-W76 WeakPolarHBondContact O-CA 3.43Å; G66-W76 VanDerWaalsContact CA-CE3 3.45Å; V74-W76 HydrophobicContact CG1-CD2 4.12Å; V74-W76 HydrophobicContact CG1-CG 4.43Å; V74-W76 HydrophobicContact CG1-CZ2 3.75Å; W76-F390 HydrophobicContact CH2-CD2 4.21Å; W76-F390 HydrophobicContact CH2-CE2 4.41Å; W76-F390 HydrophobicContact CZ2-CB 4.23Å; W76-F390 HydrophobicContact CZ2-CD1 4Å; W76-F390 AromaticContact CZ2-CD2 3.62Å; W76-F390 HydrophobicContact CZ2-CD2 3.62Å; W76-F390 HydrophobicContact CZ2-CE1 4.23Å; W76-F390 AromaticContact CZ2-CE2 3.86Å; W76-F390 HydrophobicContact CZ2-CE2 3.86Å; W76-F390 AromaticContact CZ2-CG 3.69Å; W76-F390 HydrophobicContact CZ2-CG 3.69Å; W76-F390 HydrophobicContact CZ2-CZ 4.17Å
77S97.7Very high95.9Very high40 Ų4063.1 Ų63.128%0.2834%0.344SS..PPolyproline II helixtrans-68.8171.7169.1740000111.8R64 R65R64-S77 VanDerWaalsContact CZ-O 3.23Å; R64-S77 PolarHBondContact NE-O 2.96Å; R64-S77 PolarHBondContact NH2-O 2.98Å; R65-S77 PolarHBondContact N-OG 3.07Å; R65-S77 VanDerWaalsContact N-OG 3.08Å; R65-S77 PolarHBondContact O-N 3.35Å; R65-S77 PolarHBondContact O-OG 2.88Å
78S97.4Very high95.9Very high83 Ų8363.6 Ų63.658%0.5835%0.352SS*.PPolyproline II helixtrans-61.3154.716453.20000111.2
79S97.4Very high96Very high51 Ų5168.3 Ų68.336%0.35738%0.377SS..PPolyproline II helixtrans-68137.7171.9-178.30000110.7
80Q97.5Very high96.1Very high95 Ų9566.7 Ų66.744%0.44437%0.37SS..EExtended strand (participates in β ladder)trans-128.4134179.1-63.3-179.2-11.300109.7V62 M63V62-Q80 CarbonylContact C-O 3.57Å; V62-Q80 VanDerWaalsContact CA-O 3.25Å; V62-Q80 WeakPolarHBondContact CA-O 3.49Å; M63-Q80 PolarHBondContact N-O 3.03Å; M63-Q80 PolarHBondContact O-N 2.64Å
81E98.3Very high96.5Very high96 Ų9658.1 Ų58.145%0.44933%0.329SS..EExtended strand (participates in β ladder)trans-75.1134.4168.6-72.8-176.3-169.500109.9K49 V62 S83K49-E81 WeakPolarHBondContact CD-OE1 3.15Å; K49-E81 IonicContact NZ-OE1 2.69Å; K49-E81 PolarHBondContact NZ-OE1 3.05Å; V62-E81 HydrophobicContact CG1-CG 3.7Å; E81-S83 VanDerWaalsContact C-N 3.31Å; E81-S83 PolarHBondContact O-N 3.39Å
82I98.4Very high97Very high7 Ų752 Ų524%0.03630%0.296CS..  trans-81.884.9173.2-51.7176.1000107.5F46 L61 M63 T84 A85 L108 W144F46-I82 HydrophobicContact CD1-CD1 3.79Å; F46-I82 HydrophobicContact CE1-CD1 3.71Å; L61-I82 HydrophobicContact CB-CD1 4.37Å; L61-I82 PolarHBondContact O-N 3.37Å; M63-I82 HydrophobicContact CB-CD1 4.16Å; M63-I82 HydrophobicContact CB-CG1 4.25Å; I82-T84 PolarHBondContact O-N 2.8Å; I82-T84 VanDerWaalsContact O-N 3.09Å; I82-A85 HydrophobicContact CB-CB 4.03Å; I82-A85 HydrophobicContact CG2-CB 3.65Å; I82-A85 PolarHBondContact O-N 2.88Å; I82-L108 HydrophobicContact CD1-CD2 3.44Å; I82-L108 VanDerWaalsContact CD1-CD2 3.44Å; I82-W144 HydrophobicContact CD1-CZ2 4.21Å; I82-W144 HydrophobicContact CG2-CB 4.09Å; I82-W144 HydrophobicContact CG2-CD2 4.08Å; I82-W144 HydrophobicContact CG2-CG 3.7Å
83S96.8Very high97.5Very high87 Ų8751.5 Ų51.561%0.60829%0.288SS*.THydrogen-bonded Turntrans-62-20.7-168.861.10000114.5E81 F86E81-S83 VanDerWaalsContact C-N 3.31Å; E81-S83 PolarHBondContact O-N 3.39Å; S83-F86 WeakPolarHBondContact O-CD1 3.23Å; S83-F86 WeakPolarHBondContact O-CE1 3.46Å
84T98.1Very high97.8Very high18 Ų1849.3 Ų49.311%0.1127%0.272CS..THydrogen-bonded Turntrans-90.5-12.917861.10000113.8I82 F86 W144 S145 A147I82-T84 PolarHBondContact O-N 2.8Å; I82-T84 VanDerWaalsContact O-N 3.09Å; T84-F86 VanDerWaalsContact C-N 3.28Å; T84-F86 PolarHBondContact O-N 3.27Å; T84-W144 WeakPolarHBondContact OG1-CB 3.41Å; T84-S145 WeakPolarHBondContact CB-O 3.41Å; T84-S145 PolarHBondContact OG1-O 2.61Å; T84-A147 VanDerWaalsContact O-CB 3.31Å; T84-A147 WeakPolarHBondContact O-CB 3.5Å; T84-A147 PolarHBondContact O-N 2.91Å
85A98.3Very high97.9Very high0 Ų048 Ų480%026%0.264CS..SBendtrans-84.761.1-177.400000112.3L61 I82 T92 F110 V135L61-A85 HydrophobicContact CD1-CB 4.41Å; I82-A85 HydrophobicContact CB-CB 4.03Å; I82-A85 HydrophobicContact CG2-CB 3.65Å; I82-A85 PolarHBondContact O-N 2.88Å; A85-T92 WeakPolarHBondContact O-CG2 3.43Å; A85-T92 PolarHBondContact O-OG1 3.12Å; A85-F110 HydrophobicContact CB-CD1 4.46Å; A85-F110 HydrophobicContact CB-CE1 3.81Å; A85-F110 HydrophobicContact CB-CZ 3.83Å; A85-V135 HydrophobicContact CB-CG1 4.1Å; A85-V135 HydrophobicContact CB-CG2 4.19Å
86F97.8Very high98Very high69 Ų6941.7 Ų41.730%0.30323%0.234SC..  trans-154.4161.9175.680.6-72.8000112.5S83 T84 A147S83-F86 WeakPolarHBondContact O-CD1 3.23Å; S83-F86 WeakPolarHBondContact O-CE1 3.46Å; T84-F86 VanDerWaalsContact C-N 3.28Å; T84-F86 PolarHBondContact O-N 3.27Å; F86-A147 WeakPolarHBondContact O-CB 3.38Å
87L98.3Very high98Very high26 Ų2639.9 Ų39.914%0.13623%0.228CC..  trans-112.7144.7162.6-64.5-178.5000109.6N89 H90 C112 R131 C133 A147 D149L87-N89 PolarHBondContact O-N 3.24Å; L87-H90 HydrophobicContact CB-CB 4.11Å; L87-H90 WeakPolarHBondContact O-CB 3.11Å; L87-H90 PolarHBondContact O-N 2.84Å; L87-H90 VanDerWaalsContact O-N 3.08Å; L87-C112 HydrophobicContact CB-CB 4.22Å; L87-C112 HydrophobicContact CD1-CB 3.91Å; L87-C112 HydrophobicContact CG-CB 4.08Å; L87-R131 HydrophobicContact CD1-CB 3.96Å; L87-R131 HydrophobicContact CD1-CG 4.02Å; L87-C133 VanDerWaalsContact CD1-SG 3.57Å; L87-A147 HydrophobicContact CD2-CB 4.47Å; L87-D149 HydrophobicContact CD1-CB 4.47Å
88P97.1Very high98.1Very high90 Ų9038 Ų3858%0.58422%0.215SC*.THydrogen-bonded Turntrans-53.4136.7176.1-26.134.5000112.1H90P88-H90 PolarHBondContact O-CE1 2.8Å; P88-H90 PolarHBondContact O-N 3.46Å; P88-H90 PolarHBondContact O-ND1 2.7Å
89N96.7Very high98.1Very high112 Ų11235.4 Ų35.460%0.59919%0.192SC*.THydrogen-bonded Turntrans61.215.6-177.7-50.7-46.8000115.7L87 W114 E115L87-N89 PolarHBondContact O-N 3.24Å; N89-W114 HydrophobicContact CB-CE3 4.45Å; N89-W114 HydrophobicContact CB-CH2 3.86Å; N89-W114 HydrophobicContact CB-CZ2 4.32Å; N89-W114 HydrophobicContact CB-CZ3 3.93Å; N89-E115 PolarHBondContact O-N 3.01Å
90H98.3Very high98.2Very high27 Ų2733 Ų3313%0.12518%0.175CC..EExtended strand (participates in β ladder)trans-112.7153.1173.3-61.170.6000111L87 P88 C112 I113 W114L87-H90 HydrophobicContact CB-CB 4.11Å; L87-H90 WeakPolarHBondContact O-CB 3.11Å; L87-H90 PolarHBondContact O-N 2.84Å; L87-H90 VanDerWaalsContact O-N 3.08Å; P88-H90 PolarHBondContact O-CE1 2.8Å; P88-H90 PolarHBondContact O-N 3.46Å; P88-H90 PolarHBondContact O-ND1 2.7Å; H90-C112 HydrophobicContact CB-CB 3.69Å; H90-I113 VanDerWaalsContact CA-O 3.24Å; H90-I113 WeakPolarHBondContact CA-O 3.42Å; H90-I113 WeakPolarHBondContact CB-O 3.26Å; H90-I113 VanDerWaalsContact CD2-C 3.47Å; H90-W114 PolarHBondContact CD2-N 2.92Å; H90-W114 VanDerWaalsContact CD2-N 3.34Å; H90-W114 AromaticContact CE1-CE3 3.4Å; H90-W114 VanDerWaalsContact CE1-CE3 3.4Å; H90-W114 AromaticContact CE1-CZ3 3.81Å; H90-W114 AromaticContact NE2-CE3 3.67Å
91R97.9Very high98.1Very high14 Ų1434.3 Ų34.35%0.05318%0.179CC..EExtended strand (participates in β ladder)trans-90.5144.8160.161.1-178.5-165.8-82.61.3110.4Y56 A58 M93 C112 I113 E115 T117Y56-R91 WeakPolarHBondContact O-CD 3.47Å; A58-R91 WeakPolarHBondContact O-CB 3.29Å; R91-M93 HydrophobicContact CG-CG 4.48Å; R91-M93 HydrophobicContact CG-SD 4.35Å; R91-M93 PolarHBondContact NE-SD 3.49Å; R91-C112 CarbonylContact O-C 3.56Å; R91-C112 VanDerWaalsContact O-CA 3.26Å; R91-C112 WeakPolarHBondContact O-CA 3.25Å; R91-I113 HydrophobicContact CG-CB 4.12Å; R91-I113 PolarHBondContact N-O 3.37Å; R91-I113 VanDerWaalsContact NH2-CD1 3.31Å; R91-I113 PolarHBondContact O-N 3.5Å; R91-E115 PolarHBondContact NH1-O 3.04Å; R91-T117 VanDerWaalsContact CZ-O 3.3Å; R91-T117 PolarHBondContact NH1-O 3.28Å; R91-T117 PolarHBondContact NH2-O 3.1Å
92T98.6Very high98Very high0 Ų035.2 Ų35.20%019%0.188CC..EExtended strand (participates in β ladder)trans-100.7133.7177.4-55.30000110.8L61 A85 F110 I111L61-T92 HydrophobicContact CD1-CG2 3.74Å; L61-T92 HydrophobicContact CD2-CG2 4.03Å; L61-T92 HydrophobicContact CG-CG2 3.55Å; A85-T92 WeakPolarHBondContact O-CG2 3.43Å; A85-T92 PolarHBondContact O-OG1 3.12Å; T92-F110 HydrophobicContact CG2-CB 4.07Å; T92-F110 HydrophobicContact CG2-CD2 3.33Å; T92-F110 HydrophobicContact CG2-CE2 3.83Å; T92-F110 HydrophobicContact CG2-CG 3.81Å; T92-I111 WeakPolarHBondContact CA-O 3.34Å
93M98.8Very high97.9Very high13 Ų1337.5 Ų37.56%0.06420%0.204CC..EExtended strand (participates in β ladder)trans-144.5164-175.1-63-178.873.200112.2E48 D55 A58 R91 F110 I111 I113E48-M93 VanDerWaalsContact OE1-CA 3.22Å; E48-M93 WeakPolarHBondContact OE1-CA 3.29Å; E48-M93 VanDerWaalsContact OE1-CB 3.29Å; E48-M93 WeakPolarHBondContact OE1-CB 3.42Å; D55-M93 HydrophobicContact CB-CE 4.04Å; D55-M93 WeakPolarHBondContact O-CE 3.13Å; A58-M93 HydrophobicContact CB-CE 4.42Å; A58-M93 HydrophobicContact CB-CG 3.51Å; A58-M93 HydrophobicContact CB-SD 4.16Å; R91-M93 HydrophobicContact CG-CG 4.48Å; R91-M93 HydrophobicContact CG-SD 4.35Å; R91-M93 PolarHBondContact NE-SD 3.49Å; M93-F110 WeakPolarHBondContact O-CB 3.11Å; M93-I111 HydrophobicContact CB-CD1 4.4Å; M93-I111 HydrophobicContact CB-CG1 3.9Å; M93-I111 PolarHBondContact N-O 2.98Å; M93-I111 PolarHBondContact O-N 2.85Å; M93-I113 HydrophobicContact SD-CD1 3.83Å
94N98.8Very high97.9Very high10 Ų1039.1 Ų39.15%0.05320%0.2CC..EExtended strand (participates in β ladder)trans54.669.5173.4-63-67.1000114.1E48 C96 F110 I111 V167 P169E48-N94 PolarHBondContact OE1-N 3.42Å; N94-C96 PolarHBondContact O-N 3.28Å; N94-F110 WeakPolarHBondContact O-CA 3.49Å; N94-I111 WeakPolarHBondContact ND2-CD1 3.37Å; N94-V167 WeakPolarHBondContact CB-O 3.35Å; N94-P169 HydrophobicContact CB-CB 4.21Å
95P98.9Very high97.9Very high0 Ų039.6 Ų39.60%020%0.203CC..EExtended strand (participates in β ladder)trans-59.2131.4172.227.2-33.8000110.5I31 A33 F46 L61 L108 G170I31-P95 WeakPolarHBondContact O-CG 3.43Å; A33-P95 HydrophobicContact CB-CB 4.27Å; A33-P95 HydrophobicContact CB-CG 4.19Å; A33-P95 WeakPolarHBondContact CB-O 3.23Å; F46-P95 HydrophobicContact CB-CB 3.93Å; F46-P95 HydrophobicContact CB-CG 4.22Å; L61-P95 HydrophobicContact CD1-CB 4.18Å; L61-P95 HydrophobicContact CD2-CB 4.16Å; L61-P95 HydrophobicContact CD2-CG 4.23Å; P95-L108 HydrophobicContact CB-CD1 3.97Å; P95-G170 PolarHBondContact O-N 2.82Å
96C98.9Very high98Very high0 Ų039.7 Ų39.70%020%0.203CC..EExtended strand (participates in β ladder)trans-138.988.9176.5-172.50000110.9N94 F109 V167 G170N94-C96 PolarHBondContact O-N 3.28Å; C96-F109 HydrophobicContact CB-CB 4.15Å; C96-F109 PolarHBondContact N-O 2.83Å; C96-F109 WeakPolarHBondContact O-CB 3.35Å; C96-F109 PolarHBondContact O-N 3Å; C96-V167 HydrophobicContact CB-CB 4.38Å; C96-V167 HydrophobicContact CB-CG2 4.03Å; C96-G170 WeakPolarHBondContact CA-O 3.5Å; C96-G170 WeakPolarHBondContact CB-O 3.47Å; C96-G170 PolarHBondContact SG-O 2.87Å
97P98.9Very high98Very high0 Ų037.1 Ų37.10%019%0.192CC..EExtended strand (participates in β ladder)trans-81145-178.433.1-35.2000112.2A33 L35 F46 L106 F107 L108 G172A33-P97 HydrophobicContact CB-CG 4.05Å; L35-P97 HydrophobicContact CB-CB 4.26Å; L35-P97 HydrophobicContact CB-CG 4.11Å; L35-P97 HydrophobicContact CD2-CB 4.17Å; F46-P97 HydrophobicContact CD2-CB 4.25Å; F46-P97 HydrophobicContact CD2-CG 3.92Å; F46-P97 HydrophobicContact CE2-CB 3.77Å; F46-P97 HydrophobicContact CE2-CG 3.88Å; F46-P97 HydrophobicContact CZ-CB 4.33Å; P97-L106 HydrophobicContact CB-CD1 4.43Å; P97-F107 CarbonylContact C-O 3.4Å; P97-F107 VanDerWaalsContact CA-O 3.31Å; P97-F107 WeakPolarHBondContact CA-O 3.22Å; P97-L108 HydrophobicContact CB-CD1 4.13Å; P97-G172 PolarHBondContact O-N 2.64Å
98V98.8Very high98Very high1 Ų135.9 Ų35.91%0.00619%0.186CC..EExtended strand (participates in β ladder)trans-141.5143.7167.769.60000110F107 F109 L180 I182 W218V98-F107 HydrophobicContact CG1-CB 3.91Å; V98-F107 HydrophobicContact CG1-CD2 4.44Å; V98-F107 PolarHBondContact N-O 3.08Å; V98-F107 PolarHBondContact O-N 3.01Å; V98-F109 HydrophobicContact CG1-CE2 4.4Å; V98-L180 HydrophobicContact CG2-CD2 4.05Å; V98-I182 HydrophobicContact CB-CD1 3.8Å; V98-I182 HydrophobicContact CG1-CD1 3.49Å; V98-I182 VanDerWaalsContact CG1-CD1 3.49Å; V98-W218 HydrophobicContact CG1-CH2 4.48Å
99Y98.6Very high98.1Very high27 Ų2731.6 Ų31.611%0.10616%0.158CC..EExtended strand (participates in β ladder)trans-108.7122.2178-168.6-115.4000111.1L37 H39 K101 K104 L106 Q174L37-Y99 HydrophobicContact CD2-CD1 4.27Å; L37-Y99 HydrophobicContact CD2-CD2 3.59Å; L37-Y99 HydrophobicContact CD2-CE2 3.92Å; L37-Y99 HydrophobicContact CD2-CG 3.78Å; H39-Y99 AromaticContact CE1-CZ 3.56Å; H39-Y99 PolarHBondContact CE1-OH 3.23Å; H39-Y99 AromaticContact ND1-CZ 3.93Å; H39-Y99 PolarHBondContact ND1-OH 3.05Å; Y99-K101 HydrophobicContact CD1-CG 4.04Å; Y99-K101 HydrophobicContact CE1-CG 4.4Å; Y99-K104 WeakPolarHBondContact OH-CA 3.44Å; Y99-K104 VanDerWaalsContact OH-CB 3.29Å; Y99-K104 WeakPolarHBondContact OH-CB 3.17Å; Y99-L106 HydrophobicContact CD2-CB 4.2Å; Y99-Q174 PolarHBondContact O-OE1 3.39Å
100E98.3Very high98.2Very high0 Ų026.2 Ų26.20%013%0.129CC..EExtended strand (participates in β ladder)trans-90.2106.8171.8-158.2-66113.400108.8N102 S103 K104 T105 F107 Q174 L180 L214E100-N102 VanDerWaalsContact C-N 3.34Å; E100-N102 PolarHBondContact O-N 3.47Å; E100-N102 VanDerWaalsContact OE1-CB 3.31Å; E100-N102 WeakPolarHBondContact OE1-CB 3.47Å; E100-N102 PolarHBondContact OE1-N 3.38Å; E100-N102 PolarHBondContact OE1-ND2 3.23Å; E100-N102 PolarHBondContact OE2-N 2.82Å; E100-S103 WeakPolarHBondContact OE2-CA 3.2Å; E100-S103 WeakPolarHBondContact OE2-CB 3.31Å; E100-S103 PolarHBondContact OE2-N 3.2Å; E100-S103 PolarHBondContact OE2-OG 3.4Å; E100-K104 VanDerWaalsContact O-CA 3.25Å; E100-K104 WeakPolarHBondContact O-CA 3.22Å; E100-K104 PolarHBondContact O-N 2.55Å; E100-T105 PolarHBondContact N-O 2.86Å; E100-T105 PolarHBondContact O-N 2.85Å; E100-F107 HydrophobicContact CB-CD2 4.49Å; E100-F107 HydrophobicContact CB-CE2 4.06Å; E100-Q174 PolarHBondContact OE1-NE2 3.36Å; E100-L180 HydrophobicContact CB-CD1 3.98Å; E100-L180 HydrophobicContact CB-CD2 4.05Å; E100-L180 HydrophobicContact CG-CD1 3.8Å; E100-L180 HydrophobicContact CG-CD2 3.96Å; E100-L180 HydrophobicContact CG-CG 4.16Å; E100-L214 HydrophobicContact CG-CB 4.28Å; E100-L214 HydrophobicContact CG-CD2 4.48Å
101K96.3Very high98.3Very high123 Ų12325.1 Ų25.154%0.53512%0.124SC..THydrogen-bonded Turntrans-67.1-29.1-168.4-65.8165-172.5168.60113.5Y99 Q174Y99-K101 HydrophobicContact CD1-CG 4.04Å; Y99-K101 HydrophobicContact CE1-CG 4.4Å; K101-Q174 VanDerWaalsContact CB-OE1 3.28Å
102N95.8Very high98.3Very high116 Ų11624.5 Ų24.562%0.6212%0.122SC*.THydrogen-bonded Turntrans-79.6-47.7-172.4-61.2-52.5000112.3E100 K104 L214E100-N102 VanDerWaalsContact C-N 3.34Å; E100-N102 PolarHBondContact O-N 3.47Å; E100-N102 VanDerWaalsContact OE1-CB 3.31Å; E100-N102 WeakPolarHBondContact OE1-CB 3.47Å; E100-N102 PolarHBondContact OE1-N 3.38Å; E100-N102 PolarHBondContact OE1-ND2 3.23Å; E100-N102 PolarHBondContact OE2-N 2.82Å; N102-K104 VanDerWaalsContact C-N 3.3Å; N102-L214 HydrophobicContact CB-CD2 4.29Å
103S96.3Very high98.3Very high54 Ų5424.9 Ų24.938%0.37812%0.124SC..THydrogen-bonded Turntrans-85.2-7.6175.874.20000112.3E100 T105E100-S103 WeakPolarHBondContact OE2-CA 3.2Å; E100-S103 WeakPolarHBondContact OE2-CB 3.31Å; E100-S103 PolarHBondContact OE2-N 3.2Å; E100-S103 PolarHBondContact OE2-OG 3.4Å; S103-T105 PolarHBondContact O-N 3.2Å; S103-T105 PolarHBondContact O-OG1 3.23Å; S103-T105 WeakPolarHBondContact OG-CB 3.19Å; S103-T105 PolarHBondContact OG-OG1 2.91Å
104K97.1Very high98.3Very high121 Ų12128.5 Ų28.553%0.52614%0.137SC..THydrogen-bonded Turntrans56.335.3-177.2-60-176.5-179.5-177.70112.3Y99 E100 N102Y99-K104 WeakPolarHBondContact OH-CA 3.44Å; Y99-K104 VanDerWaalsContact OH-CB 3.29Å; Y99-K104 WeakPolarHBondContact OH-CB 3.17Å; E100-K104 VanDerWaalsContact O-CA 3.25Å; E100-K104 WeakPolarHBondContact O-CA 3.22Å; E100-K104 PolarHBondContact O-N 2.55Å; N102-K104 VanDerWaalsContact C-N 3.3Å
105T98.4Very high98Very high29 Ų2933 Ų3318%0.17816%0.157CC..EExtended strand (participates in β ladder)trans-100125.2-178.7-57.50000109.7E100 S103 F107E100-T105 PolarHBondContact N-O 2.86Å; E100-T105 PolarHBondContact O-N 2.85Å; S103-T105 PolarHBondContact O-N 3.2Å; S103-T105 PolarHBondContact O-OG1 3.23Å; S103-T105 WeakPolarHBondContact OG-CB 3.19Å; S103-T105 PolarHBondContact OG-OG1 2.91Å; T105-F107 HydrophobicContact CG2-CD1 4.41Å; T105-F107 HydrophobicContact CG2-CD2 4.16Å; T105-F107 HydrophobicContact CG2-CE1 3.94Å; T105-F107 HydrophobicContact CG2-CE2 3.66Å; T105-F107 HydrophobicContact CG2-CZ 3.54Å
106L98.8Very high97.7Very high1 Ų138.2 Ų38.21%0.00518%0.182CC..EExtended strand (participates in β ladder)trans-87.2125.7168.9173.161.1000109L35 L44 P97 Y99 S136 S137 W144L35-L106 HydrophobicContact CD2-CD1 3.24Å; L44-L106 HydrophobicContact CD1-CD2 3.3Å; P97-L106 HydrophobicContact CB-CD1 4.43Å; Y99-L106 HydrophobicContact CD2-CB 4.2Å; L106-S136 CarbonylContact O-C 3.44Å; L106-S136 WeakPolarHBondContact O-CA 3.21Å; L106-S137 PolarHBondContact N-O 2.8Å; L106-S137 PolarHBondContact O-N 2.81Å; L106-W144 HydrophobicContact CD2-CH2 3.31Å; L106-W144 HydrophobicContact CD2-CZ2 3.77Å; L106-W144 HydrophobicContact CD2-CZ3 4.05Å; L106-W144 HydrophobicContact CG-CH2 3.7Å; L106-W144 HydrophobicContact CG-CZ3 4.04Å
107F98.9Very high97.6Very high15 Ų1539 Ų397%0.06619%0.187CC..EExtended strand (participates in β ladder)trans-108.1135.7169.3-62.4-83.5000109.4P97 V98 E100 T105 F109 L180 W218P97-F107 CarbonylContact C-O 3.4Å; P97-F107 VanDerWaalsContact CA-O 3.31Å; P97-F107 WeakPolarHBondContact CA-O 3.22Å; V98-F107 HydrophobicContact CG1-CB 3.91Å; V98-F107 HydrophobicContact CG1-CD2 4.44Å; V98-F107 PolarHBondContact N-O 3.08Å; V98-F107 PolarHBondContact O-N 3.01Å; E100-F107 HydrophobicContact CB-CD2 4.49Å; E100-F107 HydrophobicContact CB-CE2 4.06Å; T105-F107 HydrophobicContact CG2-CD1 4.41Å; T105-F107 HydrophobicContact CG2-CD2 4.16Å; T105-F107 HydrophobicContact CG2-CE1 3.94Å; T105-F107 HydrophobicContact CG2-CE2 3.66Å; T105-F107 HydrophobicContact CG2-CZ 3.54Å; F107-F109 HydrophobicContact CB-CD2 4.28Å; F107-F109 HydrophobicContact CB-CE2 3.83Å; F107-L180 HydrophobicContact CD2-CD1 4.23Å; F107-L180 HydrophobicContact CE2-CD1 4.13Å; F107-W218 HydrophobicContact CD2-CZ2 4.49Å; F107-W218 HydrophobicContact CG-CZ2 4.43Å
108L98.9Very high97.6Very high0 Ų041.4 Ų41.40%020%0.201CC..EExtended strand (participates in β ladder)trans-118.8106.2170.6174.666.2000108.6F46 L61 I82 P95 P97 F110 C134 V135 W144F46-L108 HydrophobicContact CD1-CD1 4.2Å; F46-L108 HydrophobicContact CD1-CD2 3.99Å; F46-L108 HydrophobicContact CE1-CD1 4.25Å; F46-L108 HydrophobicContact CE1-CD2 3.83Å; F46-L108 HydrophobicContact CG-CD1 4.48Å; L61-L108 HydrophobicContact CD1-CD2 3.98Å; L61-L108 HydrophobicContact CD1-CG 4.47Å; I82-L108 HydrophobicContact CD1-CD2 3.44Å; I82-L108 VanDerWaalsContact CD1-CD2 3.44Å; P95-L108 HydrophobicContact CB-CD1 3.97Å; P97-L108 HydrophobicContact CB-CD1 4.13Å; L108-F110 HydrophobicContact CG-CD1 4.42Å; L108-F110 WeakPolarHBondContact O-CD1 3.25Å; L108-C134 WeakPolarHBondContact O-CA 3.37Å; L108-V135 HydrophobicContact CB-CG2 3.87Å; L108-V135 HydrophobicContact CD2-CG2 4.09Å; L108-V135 HydrophobicContact CG-CG2 4.35Å; L108-V135 PolarHBondContact N-O 3.03Å; L108-V135 PolarHBondContact O-N 3.35Å; L108-V135 VanDerWaalsContact O-N 3.07Å; L108-W144 HydrophobicContact CB-CE3 4.46Å; L108-W144 HydrophobicContact CB-CH2 3.72Å; L108-W144 HydrophobicContact CB-CZ3 3.5Å; L108-W144 VanDerWaalsContact CB-CZ3 3.5Å; L108-W144 HydrophobicContact CD2-CH2 4.12Å; L108-W144 HydrophobicContact CD2-CZ3 4.32Å
109F98.9Very high97.5Very high0 Ų044.5 Ų44.50%022%0.216CC..EExtended strand (participates in β ladder)trans-82.1148.4172.3-74.3-95.8000110.6C96 V98 F107 L132 C133 C134 L150 V167 I182 W218C96-F109 HydrophobicContact CB-CB 4.15Å; C96-F109 PolarHBondContact N-O 2.83Å; C96-F109 WeakPolarHBondContact O-CB 3.35Å; C96-F109 PolarHBondContact O-N 3Å; V98-F109 HydrophobicContact CG1-CE2 4.4Å; F107-F109 HydrophobicContact CB-CD2 4.28Å; F107-F109 HydrophobicContact CB-CE2 3.83Å; F109-L132 HydrophobicContact CD1-CD1 4.15Å; F109-C133 WeakPolarHBondContact CA-O 3.26Å; F109-C134 HydrophobicContact CD1-CB 4.23Å; F109-C134 HydrophobicContact CE1-CB 4.12Å; F109-C134 HydrophobicContact CZ-CB 4.36Å; F109-L150 HydrophobicContact CE1-CD1 3.71Å; F109-L150 HydrophobicContact CZ-CD1 4.34Å; F109-V167 HydrophobicContact CB-CG2 4.2Å; F109-I182 HydrophobicContact CB-CG2 4.24Å; F109-I182 HydrophobicContact CD2-CD1 3.45Å; F109-I182 VanDerWaalsContact CD2-CD1 3.45Å; F109-I182 HydrophobicContact CD2-CG1 3.68Å; F109-I182 HydrophobicContact CD2-CG2 4.47Å; F109-I182 HydrophobicContact CE2-CD1 3.7Å; F109-I182 HydrophobicContact CE2-CG1 3.7Å; F109-I182 HydrophobicContact CG-CD1 4.21Å; F109-I182 HydrophobicContact CG-CG1 4.11Å; F109-I182 HydrophobicContact CG-CG2 4.17Å; F109-I182 HydrophobicContact CZ-CG1 4.14Å; F109-W218 HydrophobicContact CE1-CD2 4.38Å; F109-W218 AromaticContact CE2-CH2 3.59Å; F109-W218 HydrophobicContact CE2-CH2 3.59Å; F109-W218 AromaticContact CE2-CZ2 3.68Å; F109-W218 HydrophobicContact CE2-CZ2 3.68Å; F109-W218 HydrophobicContact CE2-CZ3 4.12Å; F109-W218 AromaticContact CZ-CD2 3.74Å; F109-W218 HydrophobicContact CZ-CD2 3.74Å; F109-W218 AromaticContact CZ-CE2 3.48Å; F109-W218 VanDerWaalsContact CZ-CE2 3.48Å; F109-W218 AromaticContact CZ-CE3 3.94Å; F109-W218 HydrophobicContact CZ-CE3 3.94Å; F109-W218 HydrophobicContact CZ-CG 4.48Å; F109-W218 AromaticContact CZ-CH2 3.61Å; F109-W218 HydrophobicContact CZ-CH2 3.61Å; F109-W218 AromaticContact CZ-CZ2 3.42Å; F109-W218 HydrophobicContact CZ-CZ2 3.42Å; F109-W218 VanDerWaalsContact CZ-CZ2 3.42Å; F109-W218 AromaticContact CZ-CZ3 3.88Å; F109-W218 HydrophobicContact CZ-CZ3 3.88Å
110F98.9Very high97.5Very high0 Ų048.5 Ų48.50%024%0.238CC..EExtended strand (participates in β ladder)trans-161.2172.3175.254.2-88.4000110L61 A85 T92 M93 N94 L108 C133 V135 A147L61-F110 HydrophobicContact CD1-CB 3.92Å; L61-F110 HydrophobicContact CD1-CD1 4.12Å; L61-F110 HydrophobicContact CD1-CG 4.07Å; A85-F110 HydrophobicContact CB-CD1 4.46Å; A85-F110 HydrophobicContact CB-CE1 3.81Å; A85-F110 HydrophobicContact CB-CZ 3.83Å; T92-F110 HydrophobicContact CG2-CB 4.07Å; T92-F110 HydrophobicContact CG2-CD2 3.33Å; T92-F110 HydrophobicContact CG2-CE2 3.83Å; T92-F110 HydrophobicContact CG2-CG 3.81Å; M93-F110 WeakPolarHBondContact O-CB 3.11Å; N94-F110 WeakPolarHBondContact O-CA 3.49Å; L108-F110 HydrophobicContact CG-CD1 4.42Å; L108-F110 WeakPolarHBondContact O-CD1 3.25Å; F110-C133 HydrophobicContact CD1-CB 4.49Å; F110-C133 HydrophobicContact CD2-CB 3.51Å; F110-C133 HydrophobicContact CE1-CB 4.14Å; F110-C133 HydrophobicContact CE2-CB 3.14Å; F110-C133 HydrophobicContact CG-CB 4.22Å; F110-C133 HydrophobicContact CZ-CB 3.48Å; F110-C133 VanDerWaalsContact CZ-CB 3.48Å; F110-C133 PolarHBondContact N-O 3.06Å; F110-C133 PolarHBondContact O-N 2.98Å; F110-C133 VanDerWaalsContact O-O 3.11Å; F110-V135 HydrophobicContact CE1-CB 4.48Å; F110-V135 HydrophobicContact CE1-CG1 4.04Å; F110-V135 HydrophobicContact CE1-CG2 4.09Å; F110-V135 HydrophobicContact CZ-CG1 4.25Å; F110-A147 HydrophobicContact CZ-CB 4.07Å
111I98.9Very high97.4Very high4 Ų454.5 Ų54.52%0.02126%0.264CS..EExtended strand (participates in β ladder)trans-110144.8167.963.5175.4000112T92 M93 N94 I113 R131 F165 A166 V167T92-I111 WeakPolarHBondContact CA-O 3.34Å; M93-I111 HydrophobicContact CB-CD1 4.4Å; M93-I111 HydrophobicContact CB-CG1 3.9Å; M93-I111 PolarHBondContact N-O 2.98Å; M93-I111 PolarHBondContact O-N 2.85Å; N94-I111 WeakPolarHBondContact ND2-CD1 3.37Å; I111-I113 HydrophobicContact CD1-CD1 3.85Å; I111-I113 HydrophobicContact CD1-CG1 4.14Å; I111-I113 HydrophobicContact CG1-CG1 4.45Å; I111-R131 CarbonylContact C-O 3.58Å; I111-R131 WeakPolarHBondContact CA-O 3.3Å; I111-F165 HydrophobicContact CG2-CD2 4.49Å; I111-F165 HydrophobicContact CG2-CE2 4.08Å; I111-A166 HydrophobicContact CD1-CB 3.76Å; I111-A166 HydrophobicContact CG2-CB 4.46Å; I111-V167 HydrophobicContact CG2-CG2 4.47Å
112C98.8Very high97.5Very high0 Ų048.6 Ų48.60%024%0.238CC..EExtended strand (participates in β ladder)trans-109.9126.8167.2-80.50000109.8L87 H90 R91 A130 R131L87-C112 HydrophobicContact CB-CB 4.22Å; L87-C112 HydrophobicContact CD1-CB 3.91Å; L87-C112 HydrophobicContact CG-CB 4.08Å; H90-C112 HydrophobicContact CB-CB 3.69Å; R91-C112 CarbonylContact O-C 3.56Å; R91-C112 VanDerWaalsContact O-CA 3.26Å; R91-C112 WeakPolarHBondContact O-CA 3.25Å; C112-A130 CarbonylContact O-C 3.57Å; C112-A130 WeakPolarHBondContact O-CA 3.5Å; C112-R131 HydrophobicContact CB-CB 4.21Å; C112-R131 PolarHBondContact N-O 2.77Å; C112-R131 PolarHBondContact O-N 2.98Å
113I98.6Very high97.6Very high9 Ų944.8 Ų44.85%0.04622%0.217CC..EExtended strand (participates in β ladder)trans-115.2131.6179.2-54.5174.5000110H90 R91 M93 I111 E115 A130H90-I113 VanDerWaalsContact CA-O 3.24Å; H90-I113 WeakPolarHBondContact CA-O 3.42Å; H90-I113 WeakPolarHBondContact CB-O 3.26Å; H90-I113 VanDerWaalsContact CD2-C 3.47Å; R91-I113 HydrophobicContact CG-CB 4.12Å; R91-I113 PolarHBondContact N-O 3.37Å; R91-I113 VanDerWaalsContact NH2-CD1 3.31Å; R91-I113 PolarHBondContact O-N 3.5Å; M93-I113 HydrophobicContact SD-CD1 3.83Å; I111-I113 HydrophobicContact CD1-CD1 3.85Å; I111-I113 HydrophobicContact CD1-CG1 4.14Å; I111-I113 HydrophobicContact CG1-CG1 4.45Å; I113-E115 PolarHBondContact O-N 3.12Å; I113-A130 HydrophobicContact CG1-CB 4.27Å
114W97.9Very high97.6Very high89 Ų8946.9 Ų46.934%0.33723%0.228SC..EExtended strand (participates in β ladder)trans-58.3119.3-179.6-175.5-89.9000112N89 H90 H116 T117 K129N89-W114 HydrophobicContact CB-CE3 4.45Å; N89-W114 HydrophobicContact CB-CH2 3.86Å; N89-W114 HydrophobicContact CB-CZ2 4.32Å; N89-W114 HydrophobicContact CB-CZ3 3.93Å; H90-W114 PolarHBondContact CD2-N 2.92Å; H90-W114 VanDerWaalsContact CD2-N 3.34Å; H90-W114 AromaticContact CE1-CE3 3.4Å; H90-W114 VanDerWaalsContact CE1-CE3 3.4Å; H90-W114 AromaticContact CE1-CZ3 3.81Å; H90-W114 AromaticContact NE2-CE3 3.67Å; W114-H116 PolarHBondContact O-N 2.85Å; W114-T117 VanDerWaalsContact O-CB 3.31Å; W114-T117 WeakPolarHBondContact O-CB 3.4Å; W114-T117 PolarHBondContact O-N 2.85Å; W114-T117 VanDerWaalsContact O-N 3.16Å; W114-T117 PolarHBondContact O-OG1 3.04Å; W114-K129 HydrophobicContact CB-CB 4.1Å; W114-K129 HydrophobicContact CB-CD 4.33Å; W114-K129 PolarHBondContact N-O 3.36Å; W114-K129 VanDerWaalsContact N-O 3.15Å
115E93.8Very high97.6Very high103 Ų10342.6 Ų42.648%0.48121%0.212SC..THydrogen-bonded Turntrans45.8-130177.6-63.8172.4-172.900112.6N89 R91 I113N89-E115 PolarHBondContact O-N 3.01Å; R91-E115 PolarHBondContact NH1-O 3.04Å; I113-E115 PolarHBondContact O-N 3.12Å
116H92.6Very high97.5Very high111 Ų11141.5 Ų41.551%0.51421%0.206SC..THydrogen-bonded Turntrans-97.921.3-179-61.4-76.9000112.7W114 T118W114-H116 PolarHBondContact O-N 2.85Å; H116-T118 PolarHBondContact O-N 3.13Å; H116-T118 VanDerWaalsContact O-N 3.09Å
117T97.1Very high97.4Very high16 Ų1647.5 Ų47.510%0.09823%0.232CC..  trans-62.6116-179.7-54.30000110R91 W114 K121 Q122 K129R91-T117 VanDerWaalsContact CZ-O 3.3Å; R91-T117 PolarHBondContact NH1-O 3.28Å; R91-T117 PolarHBondContact NH2-O 3.1Å; W114-T117 VanDerWaalsContact O-CB 3.31Å; W114-T117 WeakPolarHBondContact O-CB 3.4Å; W114-T117 PolarHBondContact O-N 2.85Å; W114-T117 VanDerWaalsContact O-N 3.16Å; W114-T117 PolarHBondContact O-OG1 3.04Å; T117-K121 HydrophobicContact CG2-CD 4.34Å; T117-Q122 HydrophobicContact CG2-CG 3.61Å; T117-K129 HydrophobicContact CG2-CB 4.14Å; T117-K129 HydrophobicContact CG2-CG 4.04Å
118T97.9Very high97.4Very high51 Ų5148.4 Ų48.431%0.31324%0.238SC..  trans-78.4156.2-179.564.60000112.1Y56 H116 I120 K121 Q122Y56-T118 HydrophobicContact CD1-CG2 4.08Å; Y56-T118 HydrophobicContact CG-CG2 4.45Å; H116-T118 PolarHBondContact O-N 3.13Å; H116-T118 VanDerWaalsContact O-N 3.09Å; T118-I120 PolarHBondContact O-N 2.98Å; T118-K121 PolarHBondContact O-N 3.29Å; T118-K121 WeakPolarHBondContact OG1-CB 3.48Å; T118-K121 PolarHBondContact OG1-N 3.12Å; T118-Q122 WeakPolarHBondContact O-CG 3.46Å; T118-Q122 PolarHBondContact O-N 2.93Å
119E97.6Very high97.3Very high66 Ų6653 Ų5331%0.30826%0.258SS..Hα-helixtrans-56.3-49.4174.5-167.6-161.856.200111.4K121 Q122 I123 T164 Y187E119-K121 VanDerWaalsContact C-N 3.29Å; E119-K121 PolarHBondContact O-N 2.91Å; E119-Q122 WeakPolarHBondContact O-CB 3.37Å; E119-Q122 PolarHBondContact O-N 3.41Å; E119-I123 HydrophobicContact CG-CD1 3.84Å; E119-I123 HydrophobicContact CG-CG1 4.45Å; E119-I123 WeakPolarHBondContact O-CG1 3.29Å; E119-I123 PolarHBondContact O-N 2.97Å; E119-T164 HydrophobicContact CG-CG2 3.78Å; E119-Y187 HydrophobicContact CG-CE2 4.26Å; E119-Y187 PolarHBondContact OE1-OH 3.15Å; E119-Y187 WeakPolarHBondContact OE2-CE2 3.07Å; E119-Y187 PolarHBondContact OE2-OH 3.37Å
120I96.9Very high97.3Very high110 Ų11053 Ų5356%0.56426%0.258SS*.Hα-helixtrans-55.2-43.5178.4-82.570.3000111.4T118 Q122 I123 V124T118-I120 PolarHBondContact O-N 2.98Å; I120-Q122 VanDerWaalsContact C-N 3.3Å; I120-Q122 PolarHBondContact O-N 2.73Å; I120-I123 PolarHBondContact O-N 2.88Å; I120-V124 HydrophobicContact CG2-CG2 4.25Å; I120-V124 WeakPolarHBondContact O-CB 3.35Å; I120-V124 VanDerWaalsContact O-CG2 3.32Å; I120-V124 WeakPolarHBondContact O-CG2 3.38Å; I120-V124 PolarHBondContact O-N 3.5Å
121K97.2Very high97.3Very high126 Ų12658 Ų5855%0.54828%0.277SS..Hα-helixtrans-61.6-40.6179-177.6175.2179.6-179.60111.2T117 T118 E119 T125T117-K121 HydrophobicContact CG2-CD 4.34Å; T118-K121 PolarHBondContact O-N 3.29Å; T118-K121 WeakPolarHBondContact OG1-CB 3.48Å; T118-K121 PolarHBondContact OG1-N 3.12Å; E119-K121 VanDerWaalsContact C-N 3.29Å; E119-K121 PolarHBondContact O-N 2.91Å; K121-T125 HydrophobicContact CG-CG2 4.46Å; K121-T125 WeakPolarHBondContact O-CB 3.49Å; K121-T125 VanDerWaalsContact O-CG2 3.27Å; K121-T125 WeakPolarHBondContact O-CG2 3.49Å; K121-T125 PolarHBondContact O-N 2.83Å; K121-T125 PolarHBondContact O-OG1 2.92Å
122Q98.1Very high97.3Very high0 Ų057.8 Ų57.80%028%0.276CS..Hα-helixtrans-67.9-43.9177.4-62.9-179.786.300111.5T117 T118 E119 I120 T125 G126 A163 T164T117-Q122 HydrophobicContact CG2-CG 3.61Å; T118-Q122 WeakPolarHBondContact O-CG 3.46Å; T118-Q122 PolarHBondContact O-N 2.93Å; E119-Q122 WeakPolarHBondContact O-CB 3.37Å; E119-Q122 PolarHBondContact O-N 3.41Å; I120-Q122 VanDerWaalsContact C-N 3.3Å; I120-Q122 PolarHBondContact O-N 2.73Å; Q122-T125 PolarHBondContact O-N 2.87Å; Q122-G126 VanDerWaalsContact O-CA 3.27Å; Q122-G126 WeakPolarHBondContact O-CA 3.41Å; Q122-G126 PolarHBondContact O-N 3.12Å; Q122-A163 WeakPolarHBondContact CB-O 3.17Å; Q122-T164 HydrophobicContact CB-CG2 4.49Å; Q122-T164 PolarHBondContact NE2-OG1 2.84Å; Q122-T164 PolarHBondContact OE1-OG1 2.96Å
123I97.5Very high97.3Very high35 Ų3557.8 Ų57.818%0.17928%0.276CS..Hα-helixtrans-57.6-50.1175.6-67.8168.3000111.4E119 I120 A163 T164 Y187 V202E119-I123 HydrophobicContact CG-CD1 3.84Å; E119-I123 HydrophobicContact CG-CG1 4.45Å; E119-I123 WeakPolarHBondContact O-CG1 3.29Å; E119-I123 PolarHBondContact O-N 2.97Å; I120-I123 PolarHBondContact O-N 2.88Å; I123-A163 HydrophobicContact CG1-CB 4.5Å; I123-T164 HydrophobicContact CG1-CG2 4.26Å; I123-Y187 HydrophobicContact CD1-CD1 3.7Å; I123-Y187 HydrophobicContact CD1-CD2 4.37Å; I123-Y187 HydrophobicContact CD1-CE1 3.49Å; I123-Y187 VanDerWaalsContact CD1-CE1 3.49Å; I123-Y187 HydrophobicContact CD1-CE2 4.16Å; I123-Y187 HydrophobicContact CD1-CG 4.13Å; I123-Y187 HydrophobicContact CG1-CD1 3.96Å; I123-Y187 HydrophobicContact CG1-CE1 4.27Å; I123-Y187 HydrophobicContact CG1-CG 4.07Å; I123-V202 HydrophobicContact CG2-CB 4.18Å; I123-V202 HydrophobicContact CG2-CG1 4.09Å
124V96.8Very high97.3Very high98 Ų9857.4 Ų57.459%0.59427%0.274SS*.Hα-helixtrans-68.8-40.6-177.1170.90000111.8I120I120-V124 HydrophobicContact CG2-CG2 4.25Å; I120-V124 WeakPolarHBondContact O-CB 3.35Å; I120-V124 VanDerWaalsContact O-CG2 3.32Å; I120-V124 WeakPolarHBondContact O-CG2 3.38Å; I120-V124 PolarHBondContact O-N 3.5Å
125T96.6Very high97.4Very high31 Ų3153.2 Ų53.219%0.1926%0.258CS..Hα-helixtrans-88.4-17.5-175.962.60000113.6K121 Q122 K127K121-T125 HydrophobicContact CG-CG2 4.46Å; K121-T125 WeakPolarHBondContact O-CB 3.49Å; K121-T125 VanDerWaalsContact O-CG2 3.27Å; K121-T125 WeakPolarHBondContact O-CG2 3.49Å; K121-T125 PolarHBondContact O-N 2.83Å; K121-T125 PolarHBondContact O-OG1 2.92Å; Q122-T125 PolarHBondContact O-N 2.87Å; T125-K127 PolarHBondContact O-N 3.09Å; T125-K127 WeakPolarHBondContact OG1-CB 3.25Å; T125-K127 PolarHBondContact OG1-N 3.38Å
126G96.6Very high97.6Very high6 Ų649.7 Ų49.76%0.06225%0.245CC..THydrogen-bonded Turntrans62.222.3-170.300000113.6Q122 R192 P197Q122-G126 VanDerWaalsContact O-CA 3.27Å; Q122-G126 WeakPolarHBondContact O-CA 3.41Å; Q122-G126 PolarHBondContact O-N 3.12Å; G126-R192 PolarHBondContact O-NH2 2.83Å; G126-P197 VanDerWaalsContact CA-CG 3.45Å
127K96.6Very high97.9Very high127 Ų12744.6 Ų44.655%0.55222%0.222SC*.  trans-104.595.4179.5-64.6-177.6179.8-1780109.6T125T125-K127 PolarHBondContact O-N 3.09Å; T125-K127 WeakPolarHBondContact OG1-CB 3.25Å; T125-K127 PolarHBondContact OG1-N 3.38Å
128N98.3Very high97.9Very high35 Ų3548.8 Ų48.819%0.18725%0.252CS..  trans-69.2133.5179.3-164.9-23.2000111.6A130 I159 W162 A163N128-A130 PolarHBondContact OD1-N 3.21Å; N128-I159 VanDerWaalsContact ND2-CD1 3.29Å; N128-I159 WeakPolarHBondContact ND2-CD1 2.87Å; N128-W162 PolarHBondContact ND2-O 2.94Å; N128-A163 VanDerWaalsContact CA-O 3.23Å; N128-A163 WeakPolarHBondContact CA-O 3.45Å; N128-A163 WeakPolarHBondContact CB-O 3.31Å
129K98.3Very high97.9Very high95 Ų9548.3 Ų48.341%0.41325%0.247SC..  trans-131.78.7-179.8-66.7-62.5-175.4178.20112.4W114 T117W114-K129 HydrophobicContact CB-CB 4.1Å; W114-K129 HydrophobicContact CB-CD 4.33Å; W114-K129 PolarHBondContact N-O 3.36Å; W114-K129 VanDerWaalsContact N-O 3.15Å; T117-K129 HydrophobicContact CG2-CB 4.14Å; T117-K129 HydrophobicContact CG2-CG 4.04Å
130A98.6Very high97.9Very high2 Ų246.7 Ų46.72%0.01724%0.241CC..EExtended strand (participates in β ladder)trans-87.3143.517400000110.7C112 I113 N128 F165C112-A130 CarbonylContact O-C 3.57Å; C112-A130 WeakPolarHBondContact O-CA 3.5Å; I113-A130 HydrophobicContact CG1-CB 4.27Å; N128-A130 PolarHBondContact OD1-N 3.21Å; A130-F165 HydrophobicContact CB-CD1 4.01Å; A130-F165 HydrophobicContact CB-CE1 3.69Å; A130-F165 HydrophobicContact CB-CZ 4.2Å; A130-F165 WeakPolarHBondContact O-CE1 3.22Å
131R98.9Very high97.9Very high104 Ų10441.5 Ų41.539%0.39221%0.214SC..EExtended strand (participates in β ladder)trans-120.3137.4173.3-58.9-60.9-176.8174.93.3109.2L87 I111 C112 T151L87-R131 HydrophobicContact CD1-CB 3.96Å; L87-R131 HydrophobicContact CD1-CG 4.02Å; I111-R131 CarbonylContact C-O 3.58Å; I111-R131 WeakPolarHBondContact CA-O 3.3Å; C112-R131 HydrophobicContact CB-CB 4.21Å; C112-R131 PolarHBondContact N-O 2.77Å; C112-R131 PolarHBondContact O-N 2.98Å; R131-T151 VanDerWaalsContact CA-OG1 3.28Å; R131-T151 WeakPolarHBondContact CA-OG1 3.2Å
132L98.9Very high97.9Very high0 Ų041 Ų410%021%0.214CC..EExtended strand (participates in β ladder)trans-85.4120.8172.1177.964.3000107.5F109 L150 T151 V154 I155 F165 V167 I209F109-L132 HydrophobicContact CD1-CD1 4.15Å; L132-L150 HydrophobicContact CD2-CB 4.07Å; L132-L150 HydrophobicContact CG-CB 4.13Å; L132-L150 PolarHBondContact O-N 3.47Å; L132-T151 PolarHBondContact N-OG1 3.11Å; L132-V154 HydrophobicContact CD2-CB 4.01Å; L132-V154 HydrophobicContact CD2-CG1 3.95Å; L132-V154 HydrophobicContact CD2-CG2 4.4Å; L132-I155 HydrophobicContact CB-CD1 4.01Å; L132-I155 HydrophobicContact CD2-CD1 4.29Å; L132-I155 HydrophobicContact CD2-CG1 4.45Å; L132-F165 HydrophobicContact CB-CE2 3.85Å; L132-F165 HydrophobicContact CB-CZ 3.96Å; L132-F165 HydrophobicContact CD1-CE2 4.43Å; L132-V167 HydrophobicContact CD1-CG1 3.47Å; L132-V167 VanDerWaalsContact CD1-CG1 3.47Å; L132-I209 HydrophobicContact CD1-CD1 4.08Å; L132-I209 HydrophobicContact CD2-CD1 3.78Å
133C98.9Very high97.9Very high0 Ų045.1 Ų45.10%024%0.239CC..EExtended strand (participates in β ladder)trans-127154.1-176.4-62.10000111.2L87 F109 F110 M148L87-C133 VanDerWaalsContact CD1-SG 3.57Å; F109-C133 WeakPolarHBondContact CA-O 3.26Å; F110-C133 HydrophobicContact CD1-CB 4.49Å; F110-C133 HydrophobicContact CD2-CB 3.51Å; F110-C133 HydrophobicContact CE1-CB 4.14Å; F110-C133 HydrophobicContact CE2-CB 3.14Å; F110-C133 HydrophobicContact CG-CB 4.22Å; F110-C133 HydrophobicContact CZ-CB 3.48Å; F110-C133 VanDerWaalsContact CZ-CB 3.48Å; F110-C133 PolarHBondContact N-O 3.06Å; F110-C133 PolarHBondContact O-N 2.98Å; F110-C133 VanDerWaalsContact O-O 3.11Å; C133-M148 CarbonylContact C-O 3.5Å; C133-M148 VanDerWaalsContact CA-O 3.23Å; C133-M148 WeakPolarHBondContact CA-O 3.35Å
134C98.8Very high97.9Very high1 Ų145.1 Ų45.11%0.00724%0.237CC..EExtended strand (participates in β ladder)trans-141.1142.4174.2-171.70000110.6L108 F109 M148 L150L108-C134 WeakPolarHBondContact O-CA 3.37Å; F109-C134 HydrophobicContact CD1-CB 4.23Å; F109-C134 HydrophobicContact CE1-CB 4.12Å; F109-C134 HydrophobicContact CZ-CB 4.36Å; C134-M148 HydrophobicContact CB-CE 4.36Å; C134-M148 PolarHBondContact N-O 2.84Å; C134-M148 PolarHBondContact O-N 2.8Å; C134-L150 HydrophobicContact CB-CD1 3.6Å; C134-L150 HydrophobicContact CB-CG 4.37Å
135V98.9Very high98Very high0 Ų042.4 Ų42.40%022%0.222CC..EExtended strand (participates in β ladder)trans-116.3157.2158.8-67.40000108.7A85 L108 F110 W144 S145 A147A85-V135 HydrophobicContact CB-CG1 4.1Å; A85-V135 HydrophobicContact CB-CG2 4.19Å; L108-V135 HydrophobicContact CB-CG2 3.87Å; L108-V135 HydrophobicContact CD2-CG2 4.09Å; L108-V135 HydrophobicContact CG-CG2 4.35Å; L108-V135 PolarHBondContact N-O 3.03Å; L108-V135 PolarHBondContact O-N 3.35Å; L108-V135 VanDerWaalsContact O-N 3.07Å; F110-V135 HydrophobicContact CE1-CB 4.48Å; F110-V135 HydrophobicContact CE1-CG1 4.04Å; F110-V135 HydrophobicContact CE1-CG2 4.09Å; F110-V135 HydrophobicContact CZ-CG1 4.25Å; V135-W144 HydrophobicContact CB-CE3 4Å; V135-W144 HydrophobicContact CG2-CD2 4.09Å; V135-W144 HydrophobicContact CG2-CE3 3.35Å; V135-W144 HydrophobicContact CG2-CZ3 3.77Å; V135-S145 WeakPolarHBondContact CG1-O 3.28Å; V135-A147 HydrophobicContact CG1-CB 4.12Å
136S98.8Very high98.1Very high29 Ų2947.5 Ų47.520%0.20324%0.244CC..EExtended strand (participates in β ladder)trans-128.1154.3177.8600000111.6L106 W144 S145L106-S136 CarbonylContact O-C 3.44Å; L106-S136 WeakPolarHBondContact O-CA 3.21Å; S136-W144 CarbonylContact O-C 3.55Å; S136-W144 WeakPolarHBondContact O-CA 3.37Å; S136-S145 PolarHBondContact N-OG 3.24Å; S136-S145 PolarHBondContact O-N 3.35Å; S136-S145 PolarHBondContact OG-OG 2.94Å
137S98.8Very high98.2Very high4 Ų448.3 Ų48.33%0.02825%0.25CC..EExtended strand (participates in β ladder)trans-136.5136.5175.5169.50000109.5L106 D139 G141 T143L106-S137 PolarHBondContact N-O 2.8Å; L106-S137 PolarHBondContact O-N 2.81Å; S137-D139 PolarHBondContact OG-N 3.48Å; S137-D139 PolarHBondContact OG-OD1 3.45Å; S137-G141 VanDerWaalsContact OG-CA 3.31Å; S137-G141 WeakPolarHBondContact OG-CA 3.39Å; S137-G141 PolarHBondContact OG-N 2.62Å; S137-T143 WeakPolarHBondContact CB-O 3.5Å; S137-T143 PolarHBondContact OG-O 3.23Å
138S97.8Very high98.3Very high104 Ų10446.1 Ų46.173%0.72724%0.243SC*.SBendtrans-1119.217655.40000112.8
139D97.6Very high98.3Very high42 Ų4247.8 Ų47.823%0.22525%0.252CS..SBendtrans-132.535.5-174.864.72000112.4S137 G141 Q142 T143S137-D139 PolarHBondContact OG-N 3.48Å; S137-D139 PolarHBondContact OG-OD1 3.45Å; D139-G141 VanDerWaalsContact C-N 3.35Å; D139-G141 PolarHBondContact O-N 3.26Å; D139-Q142 HydrophobicContact CB-CB 4.44Å; D139-Q142 VanDerWaalsContact O-CG 3.32Å; D139-Q142 WeakPolarHBondContact O-CG 3.4Å; D139-Q142 PolarHBondContact O-N 2.88Å; D139-Q142 PolarHBondContact O-NE2 2.82Å; D139-Q142 PolarHBondContact OD1-N 3.47Å; D139-Q142 VanDerWaalsContact OD1-N 3.13Å; D139-T143 PolarHBondContact OD1-N 3.12Å; D139-T143 WeakPolarHBondContact OD2-CB 3.23Å; D139-T143 WeakPolarHBondContact OD2-CG2 3.09Å; D139-T143 PolarHBondContact OD2-N 2.83Å; D139-T143 VanDerWaalsContact OD2-N 3.12Å; D139-T143 PolarHBondContact OD2-OG1 3.04Å
140D96.8Very high98.3Very high32 Ų3244.2 Ų44.217%0.17124%0.237CC..THydrogen-bonded Turntrans60.140.3176-58.7-30.8000113.8L37 H39 C40 R65L37-D140 HydrophobicContact CD1-CB 3.73Å; H39-D140 IonicContact CD2-OD2 2.65Å; H39-D140 IonicContact CE1-OD1 3.63Å; H39-D140 PolarHBondContact CE1-OD1 3.37Å; H39-D140 IonicContact CE1-OD2 3.07Å; H39-D140 IonicContact NE2-OD1 3.8Å; H39-D140 PolarHBondContact NE2-OD1 3.41Å; H39-D140 IonicContact NE2-OD2 3.07Å; H39-D140 PolarHBondContact NE2-OD2 2.94Å; C40-D140 PolarHBondContact SG-OD2 3.03Å; C40-D140 VanDerWaalsContact SG-OD2 3.4Å; R65-D140 PolarHBondContact NE-O 3.04Å
141G96.9Very high98.3Very high0 Ų044.3 Ų44.30%024%0.237CC..THydrogen-bonded Turntrans80.412.5175.800000114.4M63 S137 D139 W144M63-G141 WeakPolarHBondContact CE-O 3.45Å; S137-G141 VanDerWaalsContact OG-CA 3.31Å; S137-G141 WeakPolarHBondContact OG-CA 3.39Å; S137-G141 PolarHBondContact OG-N 2.62Å; D139-G141 VanDerWaalsContact C-N 3.35Å; D139-G141 PolarHBondContact O-N 3.26Å; G141-W144 PolarHBondContact O-NE1 3.05Å
142Q97Very high98.3Very high115 Ų11545.9 Ų45.954%0.53725%0.249SC..SBendtrans-75.7-42.4178.5-69.7177.586.500111.9D139D139-Q142 HydrophobicContact CB-CB 4.44Å; D139-Q142 VanDerWaalsContact O-CG 3.32Å; D139-Q142 WeakPolarHBondContact O-CG 3.4Å; D139-Q142 PolarHBondContact O-N 2.88Å; D139-Q142 PolarHBondContact O-NE2 2.82Å; D139-Q142 PolarHBondContact OD1-N 3.47Å; D139-Q142 VanDerWaalsContact OD1-N 3.13Å
143T98Very high98.3Very high88 Ų8850.1 Ų50.154%0.5428%0.279SS..SBendtrans-127.7155.4172.670.10000110.6S137 D139S137-T143 WeakPolarHBondContact CB-O 3.5Å; S137-T143 PolarHBondContact OG-O 3.23Å; D139-T143 PolarHBondContact OD1-N 3.12Å; D139-T143 WeakPolarHBondContact OD2-CB 3.23Å; D139-T143 WeakPolarHBondContact OD2-CG2 3.09Å; D139-T143 PolarHBondContact OD2-N 2.83Å; D139-T143 VanDerWaalsContact OD2-N 3.12Å; D139-T143 PolarHBondContact OD2-OG1 3.04Å
144W98.7Very high98.3Very high35 Ų3550.8 Ų50.813%0.13328%0.282CS..  trans-130.3140.3-174.5-66.388.4000110.3F46 M63 I82 T84 L106 L108 V135 S136 G141F46-W144 AromaticContact CE1-CH2 3.97Å; F46-W144 HydrophobicContact CE1-CH2 3.97Å; F46-W144 AromaticContact CE1-CZ2 3.75Å; F46-W144 HydrophobicContact CE1-CZ2 3.75Å; F46-W144 AromaticContact CZ-CH2 3.99Å; F46-W144 HydrophobicContact CZ-CH2 3.99Å; F46-W144 AromaticContact CZ-CZ2 3.97Å; F46-W144 HydrophobicContact CZ-CZ2 3.97Å; M63-W144 HydrophobicContact SD-CZ2 3.95Å; I82-W144 HydrophobicContact CD1-CZ2 4.21Å; I82-W144 HydrophobicContact CG2-CB 4.09Å; I82-W144 HydrophobicContact CG2-CD2 4.08Å; I82-W144 HydrophobicContact CG2-CG 3.7Å; T84-W144 WeakPolarHBondContact OG1-CB 3.41Å; L106-W144 HydrophobicContact CD2-CH2 3.31Å; L106-W144 HydrophobicContact CD2-CZ2 3.77Å; L106-W144 HydrophobicContact CD2-CZ3 4.05Å; L106-W144 HydrophobicContact CG-CH2 3.7Å; L106-W144 HydrophobicContact CG-CZ3 4.04Å; L108-W144 HydrophobicContact CB-CE3 4.46Å; L108-W144 HydrophobicContact CB-CH2 3.72Å; L108-W144 HydrophobicContact CB-CZ3 3.5Å; L108-W144 VanDerWaalsContact CB-CZ3 3.5Å; L108-W144 HydrophobicContact CD2-CH2 4.12Å; L108-W144 HydrophobicContact CD2-CZ3 4.32Å; V135-W144 HydrophobicContact CB-CE3 4Å; V135-W144 HydrophobicContact CG2-CD2 4.09Å; V135-W144 HydrophobicContact CG2-CE3 3.35Å; V135-W144 HydrophobicContact CG2-CZ3 3.77Å; S136-W144 CarbonylContact O-C 3.55Å; S136-W144 WeakPolarHBondContact O-CA 3.37Å; G141-W144 PolarHBondContact O-NE1 3.05Å
145S98.7Very high98.3Very high40 Ų4051.1 Ų51.128%0.2828%0.284SS..PPolyproline II helixtrans-61.3168.8171.874.70000111.4T84 V135 S136T84-S145 WeakPolarHBondContact CB-O 3.41Å; T84-S145 PolarHBondContact OG1-O 2.61Å; V135-S145 WeakPolarHBondContact CG1-O 3.28Å; S136-S145 PolarHBondContact N-OG 3.24Å; S136-S145 PolarHBondContact O-N 3.35Å; S136-S145 PolarHBondContact OG-OG 2.94Å
146Q98.5Very high98.2Very high139 Ų13951.8 Ų51.865%0.6529%0.291SS*.PPolyproline II helixtrans-62.7150.5164.7-64.4-57.9-46.800110.7M148Q146-M148 PolarHBondContact O-N 3.41Å
147A98.6Very high98.2Very high22 Ų2257.2 Ų57.218%0.18231%0.313CS..PPolyproline II helixtrans-63128.817500000111T84 F86 L87 F110 V135T84-A147 VanDerWaalsContact O-CB 3.31Å; T84-A147 WeakPolarHBondContact O-CB 3.5Å; T84-A147 PolarHBondContact O-N 2.91Å; F86-A147 WeakPolarHBondContact O-CB 3.38Å; L87-A147 HydrophobicContact CD2-CB 4.47Å; F110-A147 HydrophobicContact CZ-CB 4.07Å; V135-A147 HydrophobicContact CG1-CB 4.12Å
148M98.4Very high98.1Very high82 Ų8258.3 Ų58.340%0.40432%0.323SS..EExtended strand (participates in β ladder)trans-98.4125.3171.3-61.3179.9-7200108.7C133 C134 Q146 L150C133-M148 CarbonylContact C-O 3.5Å; C133-M148 VanDerWaalsContact CA-O 3.23Å; C133-M148 WeakPolarHBondContact CA-O 3.35Å; C134-M148 HydrophobicContact CB-CE 4.36Å; C134-M148 PolarHBondContact N-O 2.84Å; C134-M148 PolarHBondContact O-N 2.8Å; Q146-M148 PolarHBondContact O-N 3.41Å; M148-L150 HydrophobicContact CB-CD2 4.14Å; M148-L150 HydrophobicContact CB-CG 4.47Å; M148-L150 PolarHBondContact O-N 3.45Å
149D98.7Very high98.1Very high70 Ų7054.6 Ų54.637%0.37429%0.294SS..EExtended strand (participates in β ladder)trans-82.8110.2168.2-172.6-18.2000108.7L87 T151L87-D149 HydrophobicContact CD1-CB 4.47Å; D149-T151 WeakPolarHBondContact OD1-CB 3.46Å; D149-T151 PolarHBondContact OD1-N 3.13Å; D149-T151 PolarHBondContact OD1-OG1 2.97Å
150L98.8Very high98Very high20 Ų2058.1 Ų58.111%0.10531%0.309CS..  trans-97.84.8-177.4-60.7-178.3000112.3F109 L132 C134 M148 E152 S153 V154F109-L150 HydrophobicContact CE1-CD1 3.71Å; F109-L150 HydrophobicContact CZ-CD1 4.34Å; L132-L150 HydrophobicContact CD2-CB 4.07Å; L132-L150 HydrophobicContact CG-CB 4.13Å; L132-L150 PolarHBondContact O-N 3.47Å; C134-L150 HydrophobicContact CB-CD1 3.6Å; C134-L150 HydrophobicContact CB-CG 4.37Å; M148-L150 HydrophobicContact CB-CD2 4.14Å; M148-L150 HydrophobicContact CB-CG 4.47Å; M148-L150 PolarHBondContact O-N 3.45Å; L150-E152 PolarHBondContact O-N 3.25Å; L150-S153 PolarHBondContact O-N 3.48Å; L150-S153 PolarHBondContact O-OG 2.81Å; L150-V154 HydrophobicContact CB-CG2 3.84Å; L150-V154 VanDerWaalsContact O-CB 3.26Å; L150-V154 WeakPolarHBondContact O-CB 3.32Å; L150-V154 WeakPolarHBondContact O-CG2 3.33Å; L150-V154 PolarHBondContact O-N 3.22Å
151T98.8Very high98Very high4 Ų462.5 Ų62.53%0.02533%0.327CS..Iπ-helixtrans-57.8-49-173-51.30000111.5R131 L132 D149 I155 G156 I159R131-T151 VanDerWaalsContact CA-OG1 3.28Å; R131-T151 WeakPolarHBondContact CA-OG1 3.2Å; L132-T151 PolarHBondContact N-OG1 3.11Å; D149-T151 WeakPolarHBondContact OD1-CB 3.46Å; D149-T151 PolarHBondContact OD1-N 3.13Å; D149-T151 PolarHBondContact OD1-OG1 2.97Å; T151-I155 HydrophobicContact CG2-CD1 4.35Å; T151-I155 WeakPolarHBondContact O-CA 3.47Å; T151-I155 VanDerWaalsContact O-CB 3.27Å; T151-I155 WeakPolarHBondContact O-CB 3.47Å; T151-I155 PolarHBondContact O-N 3.35Å; T151-G156 PolarHBondContact O-N 3.15Å; T151-G156 VanDerWaalsContact O-N 3.09Å; T151-I159 HydrophobicContact CG2-CD1 3.92Å; T151-I159 HydrophobicContact CG2-CG1 4.39Å
152E98.4Very high98Very high137 Ų13763.2 Ų63.264%0.6433%0.329SS*.Iπ-helixtrans-71.5-46.5-176.6-172.558.2-149.900112L150 V154 G156L150-E152 PolarHBondContact O-N 3.25Å; E152-V154 VanDerWaalsContact C-N 3.32Å; E152-V154 PolarHBondContact O-N 2.99Å; E152-G156 VanDerWaalsContact O-CA 3.25Å; E152-G156 WeakPolarHBondContact O-CA 3.31Å; E152-G156 PolarHBondContact O-N 3.42Å
153S98.4Very high98.1Very high89 Ų8957.7 Ų57.762%0.62230%0.304SS*.Iπ-helixtrans-69.9-27.4-175.453.30000113.7L150L150-S153 PolarHBondContact O-N 3.48Å; L150-S153 PolarHBondContact O-OG 2.81Å
154V98.6Very high98.1Very high13 Ų1353.8 Ų53.88%0.07928%0.279CS..Iπ-helixtrans-105.6-45.5-174.1-177.60000112.5L132 L150 E152 I209 W218 I220L132-V154 HydrophobicContact CD2-CB 4.01Å; L132-V154 HydrophobicContact CD2-CG1 3.95Å; L132-V154 HydrophobicContact CD2-CG2 4.4Å; L150-V154 HydrophobicContact CB-CG2 3.84Å; L150-V154 VanDerWaalsContact O-CB 3.26Å; L150-V154 WeakPolarHBondContact O-CB 3.32Å; L150-V154 WeakPolarHBondContact O-CG2 3.33Å; L150-V154 PolarHBondContact O-N 3.22Å; E152-V154 VanDerWaalsContact C-N 3.32Å; E152-V154 PolarHBondContact O-N 2.99Å; V154-I209 HydrophobicContact CG1-CG2 3.68Å; V154-W218 HydrophobicContact CB-CB 4.49Å; V154-W218 HydrophobicContact CG1-CB 4.08Å; V154-W218 HydrophobicContact CG2-CB 3.58Å; V154-I220 HydrophobicContact CG1-CG2 3.91Å
155I98.6Very high98.1Very high9 Ų952.4 Ų52.45%0.04627%0.274CS..Iπ-helixtrans-94-42.5-176.2-57.6166.3000110.3L132 T151 E157 A158 I159 W162 F165 I220L132-I155 HydrophobicContact CB-CD1 4.01Å; L132-I155 HydrophobicContact CD2-CD1 4.29Å; L132-I155 HydrophobicContact CD2-CG1 4.45Å; T151-I155 HydrophobicContact CG2-CD1 4.35Å; T151-I155 WeakPolarHBondContact O-CA 3.47Å; T151-I155 VanDerWaalsContact O-CB 3.27Å; T151-I155 WeakPolarHBondContact O-CB 3.47Å; T151-I155 PolarHBondContact O-N 3.35Å; I155-E157 PolarHBondContact O-N 2.94Å; I155-A158 HydrophobicContact CG2-CB 4.07Å; I155-A158 VanDerWaalsContact O-CB 3.31Å; I155-A158 WeakPolarHBondContact O-CB 3.22Å; I155-A158 PolarHBondContact O-N 3.5Å; I155-I159 HydrophobicContact CD1-CD1 4.26Å; I155-I159 HydrophobicContact CG2-CB 3.88Å; I155-I159 HydrophobicContact CG2-CD1 3.9Å; I155-W162 HydrophobicContact CB-CH2 4.47Å; I155-W162 HydrophobicContact CB-CZ3 4.24Å; I155-W162 HydrophobicContact CD1-CE3 4.49Å; I155-W162 HydrophobicContact CD1-CZ3 3.76Å; I155-W162 HydrophobicContact CG1-CH2 4.15Å; I155-W162 HydrophobicContact CG1-CZ3 3.81Å; I155-W162 HydrophobicContact CG2-CD2 4.39Å; I155-W162 HydrophobicContact CG2-CE3 3.78Å; I155-W162 HydrophobicContact CG2-CH2 3.65Å; I155-W162 HydrophobicContact CG2-CZ2 4.24Å; I155-W162 HydrophobicContact CG2-CZ3 3.39Å; I155-F165 HydrophobicContact CD1-CD1 4.37Å; I155-F165 HydrophobicContact CD1-CD2 4.09Å; I155-F165 HydrophobicContact CD1-CE1 3.84Å; I155-F165 HydrophobicContact CD1-CE2 3.53Å; I155-F165 HydrophobicContact CD1-CG 4.48Å; I155-F165 HydrophobicContact CD1-CZ 3.37Å; I155-I220 HydrophobicContact CG1-CG2 4.49Å
156G98Very high98.2Very high13 Ų1350.5 Ų50.513%0.13426%0.261CS..G310 helixtrans48.6-135.7-178.900000112.5T151 E152 A158 I159T151-G156 PolarHBondContact O-N 3.15Å; T151-G156 VanDerWaalsContact O-N 3.09Å; E152-G156 VanDerWaalsContact O-CA 3.25Å; E152-G156 WeakPolarHBondContact O-CA 3.31Å; E152-G156 PolarHBondContact O-N 3.42Å; G156-A158 PolarHBondContact O-N 3.31Å; G156-I159 VanDerWaalsContact O-CB 3.29Å; G156-I159 WeakPolarHBondContact O-CB 3.41Å; G156-I159 WeakPolarHBondContact O-CG2 3.46Å; G156-I159 PolarHBondContact O-N 2.89Å
157E97.3Very high98.2Very high143 Ų14343.9 Ų43.967%0.66823%0.23SC*.G310 helixtrans-56.4-22.5-178-67.9-61.3145.100115.1I155 I159 H160I155-E157 PolarHBondContact O-N 2.94Å; E157-I159 PolarHBondContact O-N 2.66Å; E157-I159 VanDerWaalsContact O-N 3.16Å; E157-H160 PolarHBondContact O-N 2.73Å; E157-H160 IonicContact OE2-CD2 3.38Å; E157-H160 PolarHBondContact OE2-CD2 2.93Å; E157-H160 IonicContact OE2-NE2 3.87Å
158A97.4Very high98.1Very high28 Ų2842.9 Ų42.923%0.23122%0.222CC..G310 helixtrans-61.1-25.7177.500000112I155 G156 H160 K161 W162 I220I155-A158 HydrophobicContact CG2-CB 4.07Å; I155-A158 VanDerWaalsContact O-CB 3.31Å; I155-A158 WeakPolarHBondContact O-CB 3.22Å; I155-A158 PolarHBondContact O-N 3.5Å; G156-A158 PolarHBondContact O-N 3.31Å; A158-H160 PolarHBondContact O-N 2.91Å; A158-H160 VanDerWaalsContact O-N 3.11Å; A158-K161 PolarHBondContact O-N 2.8Å; A158-W162 HydrophobicContact CB-CZ2 3.94Å; A158-W162 VanDerWaalsContact O-CD1 3.31Å; A158-W162 PolarHBondContact O-NE1 3.5Å; A158-I220 HydrophobicContact CB-CD1 3.95Å
159I97.5Very high98.1Very high25 Ų2539 Ų3913%0.12820%0.203CC..G310 helixtrans-55.3-32180-159.873.7000112.3N128 T151 I155 G156 E157 K161 W162 F165N128-I159 VanDerWaalsContact ND2-CD1 3.29Å; N128-I159 WeakPolarHBondContact ND2-CD1 2.87Å; T151-I159 HydrophobicContact CG2-CD1 3.92Å; T151-I159 HydrophobicContact CG2-CG1 4.39Å; I155-I159 HydrophobicContact CD1-CD1 4.26Å; I155-I159 HydrophobicContact CG2-CB 3.88Å; I155-I159 HydrophobicContact CG2-CD1 3.9Å; G156-I159 VanDerWaalsContact O-CB 3.29Å; G156-I159 WeakPolarHBondContact O-CB 3.41Å; G156-I159 WeakPolarHBondContact O-CG2 3.46Å; G156-I159 PolarHBondContact O-N 2.89Å; E157-I159 PolarHBondContact O-N 2.66Å; E157-I159 VanDerWaalsContact O-N 3.16Å; I159-K161 VanDerWaalsContact C-N 3.26Å; I159-K161 PolarHBondContact O-N 2.75Å; I159-W162 HydrophobicContact CD1-CE3 4.42Å; I159-W162 PolarHBondContact O-N 3.25Å; I159-W162 VanDerWaalsContact O-N 3.13Å; I159-W162 VanDerWaalsContact O-O 3.13Å; I159-F165 HydrophobicContact CD1-CD1 3.94Å; I159-F165 HydrophobicContact CD1-CE1 3.53Å; I159-F165 HydrophobicContact CD1-CZ 4.45Å
160H95.4Very high98.1Very high116 Ų11635.7 Ų35.754%0.53719%0.185SC..G310 helixtrans-72.3-20-178.8-64.5-53.2000113.6E157 A158 R192E157-H160 PolarHBondContact O-N 2.73Å; E157-H160 IonicContact OE2-CD2 3.38Å; E157-H160 PolarHBondContact OE2-CD2 2.93Å; E157-H160 IonicContact OE2-NE2 3.87Å; A158-H160 PolarHBondContact O-N 2.91Å; A158-H160 VanDerWaalsContact O-N 3.11Å; H160-R192 PolarHBondContact O-NH2 2.82Å
161K97.1Very high98.1Very high125 Ų12535.7 Ų35.754%0.54318%0.184SC..G310 helixtrans-91.4-1.7174.1-62.3-175.8-178.11760112.3A158 I159 Y188 I189A158-K161 PolarHBondContact O-N 2.8Å; I159-K161 VanDerWaalsContact C-N 3.26Å; I159-K161 PolarHBondContact O-N 2.75Å; K161-Y188 HydrophobicContact CB-CD2 4.28Å; K161-Y188 HydrophobicContact CB-CE2 3.99Å; K161-Y188 HydrophobicContact CD-CE2 4.25Å; K161-I189 PolarHBondContact O-N 3.41Å
162W98.3Very high98.1Very high14 Ų1435.7 Ų35.75%0.05319%0.186CC..EExtended strand (participates in β ladder)trans-111.9128.2-176.7-56.4-6.8000109.6N128 I155 A158 I159 F165 A186 Y187 L207 I220 M223N128-W162 PolarHBondContact ND2-O 2.94Å; I155-W162 HydrophobicContact CB-CH2 4.47Å; I155-W162 HydrophobicContact CB-CZ3 4.24Å; I155-W162 HydrophobicContact CD1-CE3 4.49Å; I155-W162 HydrophobicContact CD1-CZ3 3.76Å; I155-W162 HydrophobicContact CG1-CH2 4.15Å; I155-W162 HydrophobicContact CG1-CZ3 3.81Å; I155-W162 HydrophobicContact CG2-CD2 4.39Å; I155-W162 HydrophobicContact CG2-CE3 3.78Å; I155-W162 HydrophobicContact CG2-CH2 3.65Å; I155-W162 HydrophobicContact CG2-CZ2 4.24Å; I155-W162 HydrophobicContact CG2-CZ3 3.39Å; A158-W162 HydrophobicContact CB-CZ2 3.94Å; A158-W162 VanDerWaalsContact O-CD1 3.31Å; A158-W162 PolarHBondContact O-NE1 3.5Å; I159-W162 HydrophobicContact CD1-CE3 4.42Å; I159-W162 PolarHBondContact O-N 3.25Å; I159-W162 VanDerWaalsContact O-N 3.13Å; I159-W162 VanDerWaalsContact O-O 3.13Å; W162-F165 HydrophobicContact CE3-CB 3.8Å; W162-F165 AromaticContact CE3-CD1 3.93Å; W162-F165 HydrophobicContact CE3-CD1 3.93Å; W162-F165 AromaticContact CE3-CG 3.9Å; W162-F165 HydrophobicContact CE3-CG 3.9Å; W162-F165 HydrophobicContact CZ3-CB 4.12Å; W162-F165 HydrophobicContact CZ3-CD1 4.36Å; W162-F165 HydrophobicContact CZ3-CD2 4.44Å; W162-F165 HydrophobicContact CZ3-CG 4.05Å; W162-A186 HydrophobicContact CB-CB 4.28Å; W162-A186 HydrophobicContact CD2-CB 3.48Å; W162-A186 VanDerWaalsContact CD2-CB 3.48Å; W162-A186 HydrophobicContact CE3-CB 3.66Å; W162-A186 HydrophobicContact CG-CB 3.74Å; W162-A186 HydrophobicContact CH2-CB 4.44Å; W162-A186 HydrophobicContact CZ2-CB 4.33Å; W162-A186 HydrophobicContact CZ3-CB 4.13Å; W162-Y187 CarbonylContact C-O 3.52Å; W162-Y187 WeakPolarHBondContact CA-O 3.01Å; W162-L207 HydrophobicContact CH2-CD2 4.36Å; W162-L207 HydrophobicContact CZ2-CD2 4.41Å; W162-I220 HydrophobicContact CH2-CD1 4.04Å; W162-I220 HydrophobicContact CH2-CG2 4.47Å; W162-I220 HydrophobicContact CZ2-CD1 3.93Å; W162-M223 HydrophobicContact CD2-CE 4.3Å; W162-M223 HydrophobicContact CG-CE 4.48Å; W162-M223 HydrophobicContact CZ2-CE 3.64Å
163A98.3Very high98.1Very high0 Ų030.5 Ų30.50%016%0.163CC..EExtended strand (participates in β ladder)trans-70.2-41.4173.400000110.9Q122 I123 N128 Y187 I189 V202Q122-A163 WeakPolarHBondContact CB-O 3.17Å; I123-A163 HydrophobicContact CG1-CB 4.5Å; N128-A163 VanDerWaalsContact CA-O 3.23Å; N128-A163 WeakPolarHBondContact CA-O 3.45Å; N128-A163 WeakPolarHBondContact CB-O 3.31Å; A163-Y187 PolarHBondContact N-O 3.48Å; A163-I189 HydrophobicContact CB-CD1 3.85Å; A163-I189 HydrophobicContact CB-CG1 3.91Å; A163-V202 HydrophobicContact CB-CG1 4.04Å
164T98.7Very high98.1Very high5 Ų527.1 Ų27.13%0.03114%0.137CC..EExtended strand (participates in β ladder)trans-163170172.3-171.70000108.1E119 Q122 I123 Y187E119-T164 HydrophobicContact CG-CG2 3.78Å; Q122-T164 HydrophobicContact CB-CG2 4.49Å; Q122-T164 PolarHBondContact NE2-OG1 2.84Å; Q122-T164 PolarHBondContact OE1-OG1 2.96Å; I123-T164 HydrophobicContact CG1-CG2 4.26Å; T164-Y187 HydrophobicContact CG2-CD2 3.49Å; T164-Y187 VanDerWaalsContact CG2-CD2 3.49Å; T164-Y187 HydrophobicContact CG2-CE2 4.04Å; T164-Y187 HydrophobicContact CG2-CG 4.18Å; T164-Y187 PolarHBondContact O-N 2.85Å
165F98.9Very high98.1Very high6 Ų626.6 Ų26.63%0.02613%0.134CC..EExtended strand (participates in β ladder)trans-151.6168.2177.370.8-82.1000110.6I111 A130 L132 I155 I159 W162 Y185 A186I111-F165 HydrophobicContact CG2-CD2 4.49Å; I111-F165 HydrophobicContact CG2-CE2 4.08Å; A130-F165 HydrophobicContact CB-CD1 4.01Å; A130-F165 HydrophobicContact CB-CE1 3.69Å; A130-F165 HydrophobicContact CB-CZ 4.2Å; A130-F165 WeakPolarHBondContact O-CE1 3.22Å; L132-F165 HydrophobicContact CB-CE2 3.85Å; L132-F165 HydrophobicContact CB-CZ 3.96Å; L132-F165 HydrophobicContact CD1-CE2 4.43Å; I155-F165 HydrophobicContact CD1-CD1 4.37Å; I155-F165 HydrophobicContact CD1-CD2 4.09Å; I155-F165 HydrophobicContact CD1-CE1 3.84Å; I155-F165 HydrophobicContact CD1-CE2 3.53Å; I155-F165 HydrophobicContact CD1-CG 4.48Å; I155-F165 HydrophobicContact CD1-CZ 3.37Å; I159-F165 HydrophobicContact CD1-CD1 3.94Å; I159-F165 HydrophobicContact CD1-CE1 3.53Å; I159-F165 HydrophobicContact CD1-CZ 4.45Å; W162-F165 HydrophobicContact CE3-CB 3.8Å; W162-F165 AromaticContact CE3-CD1 3.93Å; W162-F165 HydrophobicContact CE3-CD1 3.93Å; W162-F165 AromaticContact CE3-CG 3.9Å; W162-F165 HydrophobicContact CE3-CG 3.9Å; W162-F165 HydrophobicContact CZ3-CB 4.12Å; W162-F165 HydrophobicContact CZ3-CD1 4.36Å; W162-F165 HydrophobicContact CZ3-CD2 4.44Å; W162-F165 HydrophobicContact CZ3-CG 4.05Å; F165-Y185 VanDerWaalsContact CA-O 3.24Å; F165-Y185 WeakPolarHBondContact CA-O 3.46Å; F165-Y185 VanDerWaalsContact CB-O 3.23Å; F165-Y185 WeakPolarHBondContact CB-O 3.35Å; F165-A186 HydrophobicContact CB-CB 3.74Å
166A98.8Very high97.9Very high1 Ų133.1 Ų33.11%0.00817%0.165CC..EExtended strand (participates in β ladder)trans-149.1167.9168.300000111.6I111 A184 Y185I111-A166 HydrophobicContact CD1-CB 3.76Å; I111-A166 HydrophobicContact CG2-CB 4.46Å; A166-A184 WeakPolarHBondContact O-CA 3.29Å; A166-A184 WeakPolarHBondContact O-CB 3.36Å; A166-Y185 HydrophobicContact CB-CD1 4.4Å; A166-Y185 HydrophobicContact CB-CE1 3.62Å; A166-Y185 HydrophobicContact CB-CE2 4.38Å; A166-Y185 PolarHBondContact N-O 2.92Å; A166-Y185 PolarHBondContact O-N 3.08Å
167V98.7Very high97.8Very high0 Ų037 Ų370%018%0.182CC..EExtended strand (participates in β ladder)trans-103.4152.5168.2-660000109.8N94 C96 F109 I111 L132 I182 P183 A184 I209N94-V167 WeakPolarHBondContact CB-O 3.35Å; C96-V167 HydrophobicContact CB-CB 4.38Å; C96-V167 HydrophobicContact CB-CG2 4.03Å; F109-V167 HydrophobicContact CB-CG2 4.2Å; I111-V167 HydrophobicContact CG2-CG2 4.47Å; L132-V167 HydrophobicContact CD1-CG1 3.47Å; L132-V167 VanDerWaalsContact CD1-CG1 3.47Å; V167-I182 HydrophobicContact CB-CG2 4.07Å; V167-I182 HydrophobicContact CG1-CG2 4.03Å; V167-P183 CarbonylContact C-O 3.49Å; V167-P183 WeakPolarHBondContact CA-O 3.4Å; V167-A184 HydrophobicContact CG1-CB 4.33Å; V167-I209 HydrophobicContact CG1-CD1 3.97Å
168G96.9Very high97.8Very high0 Ų031.1 Ų31.10%016%0.16CC..  trans41-116.2-176.900000112.6P183G168-P183 PolarHBondContact N-O 3.42Å
169P98.5Very high97.8Very high1 Ų131.2 Ų31.21%0.00615%0.154CC..SBendcis-72.7174.1-4.631.3-34.9000112.1I31 N94 Q285 Y361I31-P169 HydrophobicContact CG2-CB 3.2Å; I31-P169 HydrophobicContact CG2-CG 3.47Å; I31-P169 VanDerWaalsContact CG2-CG 3.47Å; N94-P169 HydrophobicContact CB-CB 4.21Å; P169-Q285 HydrophobicContact CG-CG 4.15Å; P169-Y361 HydrophobicContact CG-CD2 3.84Å; P169-Y361 HydrophobicContact CG-CE2 3.75Å
170G98.8Very high97.9Very high0 Ų030 Ų300%015%0.148CC..SBendtrans105.8-170-173.100000111.6P95 C96 D363P95-G170 PolarHBondContact O-N 2.82Å; C96-G170 WeakPolarHBondContact CA-O 3.5Å; C96-G170 WeakPolarHBondContact CB-O 3.47Å; C96-G170 PolarHBondContact SG-O 2.87Å; G170-D363 VanDerWaalsContact CA-OD2 3.27Å; G170-D363 WeakPolarHBondContact CA-OD2 3.31Å
171H98.9Very high98Very high20 Ų2024.5 Ų24.59%0.09312%0.123CC..  trans-77.3153.2-175.570.6-74.2000113.9E232 V288 I289 D363H171-E232 IonicContact CE1-OE2 3.71Å; H171-E232 PolarHBondContact CE1-OE2 2.81Å; H171-E232 IonicContact ND1-OE2 3.46Å; H171-E232 PolarHBondContact ND1-OE2 2.99Å; H171-V288 PolarHBondContact CE1-O 3.39Å; H171-I289 VanDerWaalsContact CE1-CG2 3.41Å; H171-I289 WeakPolarHBondContact CE1-CG2 3.31Å; H171-I289 WeakPolarHBondContact NE2-CG2 3.39Å; H171-D363 IonicContact CE1-OD1 2.86Å; H171-D363 IonicContact CG-OD1 3.01Å; H171-D363 PolarHBondContact N-OD1 2.92Å; H171-D363 PolarHBondContact N-OD2 2.84Å; H171-D363 IonicContact ND1-OD1 3.02Å; H171-D363 PolarHBondContact ND1-OD1 3.46Å; H171-D363 IonicContact ND1-OD2 3.98Å
172G98.8Very high98.1Very high5 Ų518.6 Ų18.65%0.05210%0.097CC..  trans-92.7171.1160.600000111.1P97 I181P97-G172 PolarHBondContact O-N 2.64Å; G172-I181 CarbonylContact C-O 3.6Å; G172-I181 VanDerWaalsContact CA-O 3.27Å; G172-I181 WeakPolarHBondContact CA-O 3.16Å
173V98.5Very high98.1Very high27 Ų2718 Ų1816%0.1649%0.094CC..EExtended strand (participates in β ladder)trans-127.1140.7-176.563.10000111.5L175 I181 L245V173-L175 HydrophobicContact CG1-CD2 4Å; V173-L175 HydrophobicContact CG2-CD2 4.31Å; V173-I181 HydrophobicContact CG1-CB 3.75Å; V173-I181 HydrophobicContact CG1-CG1 4.2Å; V173-I181 HydrophobicContact CG1-CG2 4.33Å; V173-I181 PolarHBondContact N-O 3.26Å; V173-I181 PolarHBondContact O-N 2.85Å; V173-L245 HydrophobicContact CG1-CD1 4.36Å
174Q98.4Very high98.2Very high18 Ų1818.1 Ų18.18%0.08410%0.096CC..EExtended strand (participates in β ladder)trans-99.5121.9162.9-177.9169.839.400108.8Y99 E100 K101 G178 R179 L180Y99-Q174 PolarHBondContact O-OE1 3.39Å; E100-Q174 PolarHBondContact OE1-NE2 3.36Å; K101-Q174 VanDerWaalsContact CB-OE1 3.28Å; Q174-G178 PolarHBondContact NE2-O 3.39Å; Q174-G178 VanDerWaalsContact NE2-O 3.12Å; Q174-R179 WeakPolarHBondContact CA-O 3.47Å; Q174-L180 HydrophobicContact CB-CD2 3.67Å; Q174-L180 HydrophobicContact CG-CD2 3.77Å
175L98.1Very high98.2Very high3 Ų318.5 Ų18.52%0.01610%0.097CC..  trans-75.8162.5179.2-52.9-174.6000111.8V173 N177 G178 R179 I181 E235 L245 S264V173-L175 HydrophobicContact CG1-CD2 4Å; V173-L175 HydrophobicContact CG2-CD2 4.31Å; L175-N177 WeakPolarHBondContact CB-OD1 3.34Å; L175-N177 PolarHBondContact O-N 2.72Å; L175-G178 WeakPolarHBondContact O-CA 3.28Å; L175-G178 PolarHBondContact O-N 3.12Å; L175-R179 HydrophobicContact CD1-CB 4.29Å; L175-R179 PolarHBondContact N-O 3.4Å; L175-I181 HydrophobicContact CD1-CD1 4.16Å; L175-I181 HydrophobicContact CD1-CG1 3.92Å; L175-I181 HydrophobicContact CD2-CG1 4.1Å; L175-I181 HydrophobicContact CG-CG1 3.9Å; L175-E235 VanDerWaalsContact CA-OE2 3.23Å; L175-E235 WeakPolarHBondContact CA-OE2 3.35Å; L175-E235 WeakPolarHBondContact CB-OE1 3.12Å; L175-E235 HydrophobicContact CD2-CB 3.75Å; L175-E235 HydrophobicContact CD2-CG 4.04Å; L175-L245 HydrophobicContact CD2-CD1 3.89Å; L175-S264 VanDerWaalsContact CD1-CB 3.5Å
176E95.1Very high98.2Very high146 Ų14618.2 Ų18.268%0.68210%0.095SC*.THydrogen-bonded Turntrans-56.6-32.9175-79.2-63.314000112.6G178 E235 I237E176-G178 PolarHBondContact O-N 2.71Å; E176-E235 PolarHBondContact N-OE1 2.93Å; E176-E235 PolarHBondContact N-OE2 3.15Å; E176-I237 HydrophobicContact CG-CD1 4.11Å
177N94.7Very high98.2Very high94 Ų9419.6 Ų19.650%0.50310%0.101SC..THydrogen-bonded Turntrans-763.8174.771.312.2000114.3L175 R179 S264L175-N177 WeakPolarHBondContact CB-OD1 3.34Å; L175-N177 PolarHBondContact O-N 2.72Å; N177-R179 VanDerWaalsContact C-N 3.32Å; N177-R179 PolarHBondContact O-N 3.01Å; N177-R179 WeakPolarHBondContact OD1-CB 3.01Å; N177-R179 PolarHBondContact OD1-N 3.24Å; N177-S264 PolarHBondContact ND2-OG 2.86Å; N177-S264 VanDerWaalsContact ND2-OG 3.08Å
178G97.3Very high98.1Very high19 Ų1922.8 Ų22.820%0.19611%0.113CC..SBendtrans86.2-9.9178.800000115.1Q174 L175 E176 L180Q174-G178 PolarHBondContact NE2-O 3.39Å; Q174-G178 VanDerWaalsContact NE2-O 3.12Å; L175-G178 WeakPolarHBondContact O-CA 3.28Å; L175-G178 PolarHBondContact O-N 3.12Å; E176-G178 PolarHBondContact O-N 2.71Å; G178-L180 PolarHBondContact O-N 3.24Å
179R98.1Very high98.2Very high31 Ų3123.2 Ų23.212%0.11712%0.115CC..  trans-64.9132.7179.3-173.3179.9-70.9179.55.4110.6Q174 L175 N177 I181 S211 E212 N263 S264Q174-R179 WeakPolarHBondContact CA-O 3.47Å; L175-R179 HydrophobicContact CD1-CB 4.29Å; L175-R179 PolarHBondContact N-O 3.4Å; N177-R179 VanDerWaalsContact C-N 3.32Å; N177-R179 PolarHBondContact O-N 3.01Å; N177-R179 WeakPolarHBondContact OD1-CB 3.01Å; N177-R179 PolarHBondContact OD1-N 3.24Å; R179-I181 HydrophobicContact CG-CD1 3.97Å; R179-S211 WeakPolarHBondContact CA-O 3.43Å; R179-S211 VanDerWaalsContact CG-O 3.26Å; R179-S211 WeakPolarHBondContact CG-O 3.48Å; R179-E212 HydrophobicContact CG-CG 4.27Å; R179-E212 IonicContact CZ-OE1 2.95Å; R179-E212 IonicContact NE-OE1 3.8Å; R179-E212 IonicContact NH2-OE1 3.92Å; R179-E212 PolarHBondContact NH2-OE1 3.19Å; R179-N263 PolarHBondContact NH1-O 3.43Å; R179-S264 VanDerWaalsContact CD-O 3.3Å; R179-S264 WeakPolarHBondContact CD-O 3.32Å; R179-S264 VanDerWaalsContact NH1-CB 3.28Å; R179-S264 PolarHBondContact NH1-O 2.89Å
180L98.9Very high98Very high0 Ų025.1 Ų25.10%013%0.128CC..EExtended strand (participates in β ladder)trans-87.6137.6171.6-59.1177.5000109.8V98 E100 F107 Q174 G178 Y210 S211 W218V98-L180 HydrophobicContact CG2-CD2 4.05Å; E100-L180 HydrophobicContact CB-CD1 3.98Å; E100-L180 HydrophobicContact CB-CD2 4.05Å; E100-L180 HydrophobicContact CG-CD1 3.8Å; E100-L180 HydrophobicContact CG-CD2 3.96Å; E100-L180 HydrophobicContact CG-CG 4.16Å; F107-L180 HydrophobicContact CD2-CD1 4.23Å; F107-L180 HydrophobicContact CE2-CD1 4.13Å; Q174-L180 HydrophobicContact CB-CD2 3.67Å; Q174-L180 HydrophobicContact CG-CD2 3.77Å; G178-L180 PolarHBondContact O-N 3.24Å; L180-Y210 CarbonylContact O-C 3.54Å; L180-Y210 WeakPolarHBondContact O-CA 3.42Å; L180-Y210 VanDerWaalsContact O-CB 3.3Å; L180-Y210 WeakPolarHBondContact O-CB 3.34Å; L180-S211 PolarHBondContact N-O 2.9Å; L180-S211 PolarHBondContact O-N 2.82Å; L180-W218 HydrophobicContact CB-CH2 3.71Å; L180-W218 HydrophobicContact CB-CZ3 3.87Å; L180-W218 HydrophobicContact CD1-CH2 3.59Å; L180-W218 HydrophobicContact CD1-CZ2 3.97Å; L180-W218 HydrophobicContact CG-CH2 4.31Å
181I98.9Very high97.8Very high0 Ų032.1 Ų32.10%016%0.155CC..EExtended strand (participates in β ladder)trans-126.4127.8178-53.9-63.1000109.2G172 V173 L175 R179 M233 L245 S264G172-I181 CarbonylContact C-O 3.6Å; G172-I181 VanDerWaalsContact CA-O 3.27Å; G172-I181 WeakPolarHBondContact CA-O 3.16Å; V173-I181 HydrophobicContact CG1-CB 3.75Å; V173-I181 HydrophobicContact CG1-CG1 4.2Å; V173-I181 HydrophobicContact CG1-CG2 4.33Å; V173-I181 PolarHBondContact N-O 3.26Å; V173-I181 PolarHBondContact O-N 2.85Å; L175-I181 HydrophobicContact CD1-CD1 4.16Å; L175-I181 HydrophobicContact CD1-CG1 3.92Å; L175-I181 HydrophobicContact CD2-CG1 4.1Å; L175-I181 HydrophobicContact CG-CG1 3.9Å; R179-I181 HydrophobicContact CG-CD1 3.97Å; I181-M233 HydrophobicContact CG2-CB 4.44Å; I181-M233 HydrophobicContact CG2-SD 3.57Å; I181-M233 VanDerWaalsContact CG2-SD 3.57Å; I181-L245 HydrophobicContact CD1-CD2 4.17Å; I181-L245 HydrophobicContact CG1-CD1 4.4Å; I181-L245 HydrophobicContact CG1-CD2 4.2Å; I181-L245 HydrophobicContact CG2-CD2 4.02Å; I181-S264 WeakPolarHBondContact CD1-O 3.36Å
182I98.9Very high97.6Very high0 Ų036.6 Ų36.60%017%0.171CC..EExtended strand (participates in β ladder)trans-114.8116.3170.9-54.6-59.7000107.4V98 F109 V167 I209 W218V98-I182 HydrophobicContact CB-CD1 3.8Å; V98-I182 HydrophobicContact CG1-CD1 3.49Å; V98-I182 VanDerWaalsContact CG1-CD1 3.49Å; F109-I182 HydrophobicContact CB-CG2 4.24Å; F109-I182 HydrophobicContact CD2-CD1 3.45Å; F109-I182 VanDerWaalsContact CD2-CD1 3.45Å; F109-I182 HydrophobicContact CD2-CG1 3.68Å; F109-I182 HydrophobicContact CD2-CG2 4.47Å; F109-I182 HydrophobicContact CE2-CD1 3.7Å; F109-I182 HydrophobicContact CE2-CG1 3.7Å; F109-I182 HydrophobicContact CG-CD1 4.21Å; F109-I182 HydrophobicContact CG-CG1 4.11Å; F109-I182 HydrophobicContact CG-CG2 4.17Å; F109-I182 HydrophobicContact CZ-CG1 4.14Å; V167-I182 HydrophobicContact CB-CG2 4.07Å; V167-I182 HydrophobicContact CG1-CG2 4.03Å; I182-I209 HydrophobicContact CB-CB 4.16Å; I182-I209 PolarHBondContact N-O 2.79Å; I182-I209 PolarHBondContact O-N 2.82Å; I182-W218 HydrophobicContact CD1-CZ3 4.48Å; I182-W218 HydrophobicContact CG1-CE3 4.45Å; I182-W218 HydrophobicContact CG1-CH2 4.22Å; I182-W218 HydrophobicContact CG1-CZ3 3.72Å
183P98.9Very high97.2Very high1 Ų139.7 Ų39.71%0.00619%0.192CC..EExtended strand (participates in β ladder)trans-64.5144.5173.625.6-31.8000110.5V167 G168 C231 M233V167-P183 CarbonylContact C-O 3.49Å; V167-P183 WeakPolarHBondContact CA-O 3.4Å; G168-P183 PolarHBondContact N-O 3.42Å; P183-C231 WeakPolarHBondContact CB-O 3.15Å; P183-M233 HydrophobicContact CB-CE 4.28Å; P183-M233 HydrophobicContact CB-CG 4.24Å; P183-M233 HydrophobicContact CB-SD 4.43Å
184A98.9Very high96.8Very high3 Ų343.8 Ų43.83%0.02522%0.22CC..EExtended strand (participates in β ladder)trans-153.1168.6179.600000111.4A166 V167 A206 L207 I209A166-A184 WeakPolarHBondContact O-CA 3.29Å; A166-A184 WeakPolarHBondContact O-CB 3.36Å; V167-A184 HydrophobicContact CG1-CB 4.33Å; A184-A206 CarbonylContact O-C 3.59Å; A184-A206 VanDerWaalsContact O-CA 3.3Å; A184-A206 WeakPolarHBondContact O-CA 3.27Å; A184-L207 CarbonylContact C-O 3.56Å; A184-L207 HydrophobicContact CB-CD1 4.18Å; A184-L207 HydrophobicContact CB-CG 4.17Å; A184-L207 PolarHBondContact N-O 3.48Å; A184-L207 PolarHBondContact O-N 3.01Å; A184-I209 HydrophobicContact CB-CD1 4.06Å; A184-I209 HydrophobicContact CB-CG1 3.97Å
185Y98.9Very high96.3Very high13 Ų1347.5 Ų47.55%0.05125%0.248CC..EExtended strand (participates in β ladder)trans-149.9155.2169.767.2-86.2000111.1F165 A166 Y187 P204 R205 C229 E230F165-Y185 VanDerWaalsContact CA-O 3.24Å; F165-Y185 WeakPolarHBondContact CA-O 3.46Å; F165-Y185 VanDerWaalsContact CB-O 3.23Å; F165-Y185 WeakPolarHBondContact CB-O 3.35Å; A166-Y185 HydrophobicContact CB-CD1 4.4Å; A166-Y185 HydrophobicContact CB-CE1 3.62Å; A166-Y185 HydrophobicContact CB-CE2 4.38Å; A166-Y185 PolarHBondContact N-O 2.92Å; A166-Y185 PolarHBondContact O-N 3.08Å; Y185-Y187 HydrophobicContact CD2-CE2 4.36Å; Y185-Y187 HydrophobicContact CE2-CD2 4.33Å; Y185-Y187 AromaticContact CE2-CE2 3.82Å; Y185-Y187 HydrophobicContact CE2-CE2 3.82Å; Y185-P204 HydrophobicContact CD2-CB 4.43Å; Y185-R205 VanDerWaalsContact CA-O 3.28Å; Y185-R205 WeakPolarHBondContact CA-O 3.39Å; Y185-C229 WeakPolarHBondContact CE2-SG 3.41Å; Y185-E230 HydrophobicContact CD1-CG 4.29Å; Y185-E230 HydrophobicContact CE1-CB 4.23Å; Y185-E230 HydrophobicContact CE1-CG 3.51Å
186A98.8Very high96.1Very high0 Ų053.3 Ų53.30%027%0.27CS..EExtended strand (participates in β ladder)trans-137.2145.1174.700000112.2W162 F165 Y188 P204 R205 L207 M223W162-A186 HydrophobicContact CB-CB 4.28Å; W162-A186 HydrophobicContact CD2-CB 3.48Å; W162-A186 VanDerWaalsContact CD2-CB 3.48Å; W162-A186 HydrophobicContact CE3-CB 3.66Å; W162-A186 HydrophobicContact CG-CB 3.74Å; W162-A186 HydrophobicContact CH2-CB 4.44Å; W162-A186 HydrophobicContact CZ2-CB 4.33Å; W162-A186 HydrophobicContact CZ3-CB 4.13Å; F165-A186 HydrophobicContact CB-CB 3.74Å; A186-Y188 PolarHBondContact O-N 3.39Å; A186-P204 CarbonylContact O-C 3.5Å; A186-P204 WeakPolarHBondContact O-CA 3.2Å; A186-R205 PolarHBondContact N-O 3.2Å; A186-R205 PolarHBondContact O-N 2.67Å; A186-L207 HydrophobicContact CB-CD2 4.18Å; A186-M223 HydrophobicContact CB-CE 3.74Å
187Y98.6Very high96.1Very high30 Ų3046.9 Ų46.912%0.11824%0.242CC..EExtended strand (participates in β ladder)trans-80.494.5171.8-77.2-94000109.8E119 I123 W162 A163 T164 Y185 V202 P204E119-Y187 HydrophobicContact CG-CE2 4.26Å; E119-Y187 PolarHBondContact OE1-OH 3.15Å; E119-Y187 WeakPolarHBondContact OE2-CE2 3.07Å; E119-Y187 PolarHBondContact OE2-OH 3.37Å; I123-Y187 HydrophobicContact CD1-CD1 3.7Å; I123-Y187 HydrophobicContact CD1-CD2 4.37Å; I123-Y187 HydrophobicContact CD1-CE1 3.49Å; I123-Y187 VanDerWaalsContact CD1-CE1 3.49Å; I123-Y187 HydrophobicContact CD1-CE2 4.16Å; I123-Y187 HydrophobicContact CD1-CG 4.13Å; I123-Y187 HydrophobicContact CG1-CD1 3.96Å; I123-Y187 HydrophobicContact CG1-CE1 4.27Å; I123-Y187 HydrophobicContact CG1-CG 4.07Å; W162-Y187 CarbonylContact C-O 3.52Å; W162-Y187 WeakPolarHBondContact CA-O 3.01Å; A163-Y187 PolarHBondContact N-O 3.48Å; T164-Y187 HydrophobicContact CG2-CD2 3.49Å; T164-Y187 VanDerWaalsContact CG2-CD2 3.49Å; T164-Y187 HydrophobicContact CG2-CE2 4.04Å; T164-Y187 HydrophobicContact CG2-CG 4.18Å; T164-Y187 PolarHBondContact O-N 2.85Å; Y185-Y187 HydrophobicContact CD2-CE2 4.36Å; Y185-Y187 HydrophobicContact CE2-CD2 4.33Å; Y185-Y187 AromaticContact CE2-CE2 3.82Å; Y185-Y187 HydrophobicContact CE2-CE2 3.82Å; Y187-V202 HydrophobicContact CD1-CG1 4.18Å; Y187-V202 HydrophobicContact CG-CG1 4.45Å; Y187-P204 HydrophobicContact CD1-CB 3.95Å; Y187-P204 HydrophobicContact CD1-CG 4.29Å; Y187-P204 HydrophobicContact CD2-CB 4.39Å; Y187-P204 HydrophobicContact CE1-CB 3.8Å; Y187-P204 HydrophobicContact CE1-CG 3.88Å; Y187-P204 HydrophobicContact CE2-CB 4.3Å; Y187-P204 HydrophobicContact CG-CB 4.26Å
188Y97.9Very high96.1Very high68 Ų6845.6 Ų45.627%0.26723%0.234SC..EExtended strand (participates in β ladder)trans-71.3133.3-177.6-178.9-110.9000111.7K161 A186 P190 V202 C203 M223K161-Y188 HydrophobicContact CB-CD2 4.28Å; K161-Y188 HydrophobicContact CB-CE2 3.99Å; K161-Y188 HydrophobicContact CD-CE2 4.25Å; A186-Y188 PolarHBondContact O-N 3.39Å; Y188-P190 HydrophobicContact CD1-CB 4.17Å; Y188-P190 HydrophobicContact CE1-CB 3.77Å; Y188-P190 VanDerWaalsContact O-CD 3.23Å; Y188-P190 WeakPolarHBondContact O-CD 3.25Å; Y188-V202 WeakPolarHBondContact O-CA 3.05Å; Y188-C203 PolarHBondContact N-O 2.95Å; Y188-C203 PolarHBondContact O-N 3.35Å; Y188-M223 HydrophobicContact CD2-SD 4.25Å; Y188-M223 HydrophobicContact CG-SD 4.4Å
189I97.7Very high95.6Very high8 Ų850 Ų504%0.04126%0.26CS..  trans-100.899.4175.2-57.6165.8000108K161 A163 Y191 R192 P197 V202K161-I189 PolarHBondContact O-N 3.41Å; A163-I189 HydrophobicContact CB-CD1 3.85Å; A163-I189 HydrophobicContact CB-CG1 3.91Å; I189-Y191 WeakPolarHBondContact CG2-O 3.41Å; I189-R192 VanDerWaalsContact CD1-NH2 3.28Å; I189-R192 HydrophobicContact CG2-CG 3.81Å; I189-P197 HydrophobicContact CD1-CG 4.07Å; I189-P197 HydrophobicContact CG1-CG 4.25Å; I189-P197 HydrophobicContact CG2-CB 3.99Å; I189-P197 HydrophobicContact CG2-CG 4.16Å; I189-V202 HydrophobicContact CG1-CG2 4.14Å
190P95.1Very high95.1Very high41 Ų4155.2 Ų55.227%0.26630%0.299SS..  trans-73.5-32.9179.228.7-35000112.5Y188 T201Y188-P190 HydrophobicContact CD1-CB 4.17Å; Y188-P190 HydrophobicContact CE1-CB 3.77Å; Y188-P190 VanDerWaalsContact O-CD 3.23Å; Y188-P190 WeakPolarHBondContact O-CD 3.25Å; P190-T201 WeakPolarHBondContact CD-O 3.36Å; P190-T201 WeakPolarHBondContact CG-O 3.37Å
191Y94.4Very high94.9Very high148 Ų14857.1 Ų57.158%0.5831%0.311SS*.  trans-140140.9-171.5-51.7-67.1000111.4I189 P197 L198 T201I189-Y191 WeakPolarHBondContact CG2-O 3.41Å; Y191-P197 WeakPolarHBondContact O-CA 3.49Å; Y191-L198 HydrophobicContact CD2-CD1 4.5Å; Y191-L198 HydrophobicContact CG-CD1 4.22Å; Y191-L198 PolarHBondContact O-N 3.49Å; Y191-L198 VanDerWaalsContact O-N 3.12Å; Y191-T201 HydrophobicContact CD2-CG2 4.21Å
192R94.5Very high94.8Very high113 Ų11358.4 Ų58.443%0.42632%0.318SS..EExtended strand (participates in β ladder)trans-123.7143.7173.1-68.1-176.5178.8-96.85.1110.7G126 H160 I189 S195 Y196G126-R192 PolarHBondContact O-NH2 2.83Å; H160-R192 PolarHBondContact O-NH2 2.82Å; I189-R192 VanDerWaalsContact CD1-NH2 3.28Å; I189-R192 HydrophobicContact CG2-CG 3.81Å; R192-S195 PolarHBondContact NH1-O 2.89Å; R192-Y196 CarbonylContact C-O 3.47Å; R192-Y196 WeakPolarHBondContact CA-O 3.29Å
193C91.9Very high94.7Very high71 Ų7159.8 Ų59.848%0.4833%0.328SS..EExtended strand (participates in β ladder)trans-128.7127.9167.6-176.60000108.5S195 Y196 L198C193-S195 PolarHBondContact O-N 2.91Å; C193-S195 VanDerWaalsContact O-N 3.14Å; C193-Y196 PolarHBondContact N-O 3.05Å; C193-Y196 PolarHBondContact O-N 3.44Å; C193-L198 HydrophobicContact CB-CD2 3.65Å
194C88.9Confident94.6Very high113 Ų11360.2 Ų60.276%0.76433%0.331SS*.THydrogen-bonded Turntrans48.541.5-176.9-59.40000113.5Y196C194-Y196 WeakPolarHBondContact O-CD2 3.5Å; C194-Y196 PolarHBondContact O-N 3.41Å
195S88.2Confident94.6Very high96 Ų9663.4 Ų63.467%0.67134%0.342SS*.THydrogen-bonded Turntrans72.1-6.3-176-53.30000116.9R192 C193R192-S195 PolarHBondContact NH1-O 2.89Å; C193-S195 PolarHBondContact O-N 2.91Å; C193-S195 VanDerWaalsContact O-N 3.14Å
196Y93.3Very high94.6Very high124 Ų12462.8 Ų62.849%0.48634%0.339SS..EExtended strand (participates in β ladder)trans-95.8146.4175.8-68.2-90.6000111.6R192 C193 C194R192-Y196 CarbonylContact C-O 3.47Å; R192-Y196 WeakPolarHBondContact CA-O 3.29Å; C193-Y196 PolarHBondContact N-O 3.05Å; C193-Y196 PolarHBondContact O-N 3.44Å; C194-Y196 WeakPolarHBondContact O-CD2 3.5Å; C194-Y196 PolarHBondContact O-N 3.41Å
197P95.4Very high94.6Very high12 Ų1262.9 Ų62.98%0.07834%0.34CS..EExtended strand (participates in β ladder)trans-57.4143.3169.1-22.934.2000111.6G126 I189 Y191 V202G126-P197 VanDerWaalsContact CA-CG 3.45Å; I189-P197 HydrophobicContact CD1-CG 4.07Å; I189-P197 HydrophobicContact CG1-CG 4.25Å; I189-P197 HydrophobicContact CG2-CB 3.99Å; I189-P197 HydrophobicContact CG2-CG 4.16Å; Y191-P197 WeakPolarHBondContact O-CA 3.49Å; P197-V202 HydrophobicContact CB-CG2 3.52Å; P197-V202 HydrophobicContact CG-CG2 4.19Å
198L94.6Very high94.6Very high67 Ų6761.4 Ų61.435%0.35133%0.334SS..PPolyproline II helixtrans-64.4131.5168.5-74-177.8000109.7Y191 C193 T201Y191-L198 HydrophobicContact CD2-CD1 4.5Å; Y191-L198 HydrophobicContact CG-CD1 4.22Å; Y191-L198 PolarHBondContact O-N 3.49Å; Y191-L198 VanDerWaalsContact O-N 3.12Å; C193-L198 HydrophobicContact CB-CD2 3.65Å; L198-T201 HydrophobicContact CB-CG2 3.64Å; L198-T201 WeakPolarHBondContact O-CB 3.3Å; L198-T201 PolarHBondContact O-N 3.01Å; L198-T201 PolarHBondContact O-OG1 2.83Å
199P87.8Confident94.6Very high112 Ų11258.3 Ų58.373%0.72732%0.322SS*.THydrogen-bonded Turntrans-51.6141.9179.3-27.934.8000112.5T201P199-T201 PolarHBondContact O-N 2.85Å
200C87.9Confident94.7Very high140 Ų14059 Ų5995%0.94633%0.325SS*.THydrogen-bonded Turntrans61.27.8178.3-54.50000116.2
201T94.4Very high94.9Very high40 Ų4057.1 Ų57.125%0.24531%0.313CS..THydrogen-bonded Turntrans-96.2-21.8177.768.90000113.9P190 Y191 L198 P199 C203P190-T201 WeakPolarHBondContact CD-O 3.36Å; P190-T201 WeakPolarHBondContact CG-O 3.37Å; Y191-T201 HydrophobicContact CD2-CG2 4.21Å; L198-T201 HydrophobicContact CB-CG2 3.64Å; L198-T201 WeakPolarHBondContact O-CB 3.3Å; L198-T201 PolarHBondContact O-N 3.01Å; L198-T201 PolarHBondContact O-OG1 2.83Å; P199-T201 PolarHBondContact O-N 2.85Å; T201-C203 PolarHBondContact O-N 2.95Å
202V96.8Very high95Very high26 Ų2655.3 Ų55.316%0.15831%0.309CS..  trans-69.5126.7178.2-176.50000109.4I123 A163 Y187 Y188 I189 P197I123-V202 HydrophobicContact CG2-CB 4.18Å; I123-V202 HydrophobicContact CG2-CG1 4.09Å; A163-V202 HydrophobicContact CB-CG1 4.04Å; Y187-V202 HydrophobicContact CD1-CG1 4.18Å; Y187-V202 HydrophobicContact CG-CG1 4.45Å; Y188-V202 WeakPolarHBondContact O-CA 3.05Å; I189-V202 HydrophobicContact CG1-CG2 4.14Å; P197-V202 HydrophobicContact CB-CG2 3.52Å; P197-V202 HydrophobicContact CG-CG2 4.19Å
203C95.8Very high95.2Very high29 Ų2952.2 Ų52.220%0.19630%0.301CS..EExtended strand (participates in β ladder)trans-136137.3-178.357.50000111.8Y188 T201Y188-C203 PolarHBondContact N-O 2.95Å; Y188-C203 PolarHBondContact O-N 3.35Å; T201-C203 PolarHBondContact O-N 2.95Å
204P97.7Very high95.4Very high10 Ų1052.5 Ų52.57%0.06530%0.297CS..EExtended strand (participates in β ladder)trans-71.5140.5173.732-35.1000109.8Y185 A186 Y187 K227 S228 C229Y185-P204 HydrophobicContact CD2-CB 4.43Å; A186-P204 CarbonylContact O-C 3.5Å; A186-P204 WeakPolarHBondContact O-CA 3.2Å; Y187-P204 HydrophobicContact CD1-CB 3.95Å; Y187-P204 HydrophobicContact CD1-CG 4.29Å; Y187-P204 HydrophobicContact CD2-CB 4.39Å; Y187-P204 HydrophobicContact CE1-CB 3.8Å; Y187-P204 HydrophobicContact CE1-CG 3.88Å; Y187-P204 HydrophobicContact CE2-CB 4.3Å; Y187-P204 HydrophobicContact CG-CB 4.26Å; P204-K227 HydrophobicContact CG-CG 4.09Å; P204-K227 WeakPolarHBondContact O-CA 3.1Å; P204-S228 CarbonylContact C-O 3.59Å; P204-S228 WeakPolarHBondContact CB-O 3.44Å; P204-S228 PolarHBondContact O-N 2.56Å; P204-C229 HydrophobicContact CB-CB 4.31Å; P204-C229 HydrophobicContact CG-CB 4.4Å
205R98.2Very high95.8Very high70 Ų7047.5 Ų47.526%0.26427%0.265SS..EExtended strand (participates in β ladder)trans-136.9127.6171.8-61.5177.7176.6-144.31.6109.8Y185 A186 M223 L224 S228Y185-R205 VanDerWaalsContact CA-O 3.28Å; Y185-R205 WeakPolarHBondContact CA-O 3.39Å; A186-R205 PolarHBondContact N-O 3.2Å; A186-R205 PolarHBondContact O-N 2.67Å; R205-M223 HydrophobicContact CB-CB 3.88Å; R205-M223 HydrophobicContact CB-CG 4.16Å; R205-M223 HydrophobicContact CB-SD 4.09Å; R205-L224 WeakPolarHBondContact CD-O 3.39Å; R205-S228 CarbonylContact C-O 3.57Å; R205-S228 WeakPolarHBondContact CA-O 3.36Å; R205-S228 WeakPolarHBondContact CA-OG 3.16Å; R205-S228 PolarHBondContact N-O 3.31Å
206A98.6Very high96.3Very high0 Ų050.2 Ų50.20%027%0.267CS..EExtended strand (participates in β ladder)trans-66151.2172.200000111A184 M223 L224 S228 C231 A249A184-A206 CarbonylContact O-C 3.59Å; A184-A206 VanDerWaalsContact O-CA 3.3Å; A184-A206 WeakPolarHBondContact O-CA 3.27Å; A206-M223 CarbonylContact O-C 3.07Å; A206-M223 WeakPolarHBondContact O-CA 3.44Å; A206-L224 HydrophobicContact CB-CD1 4.17Å; A206-L224 HydrophobicContact CB-CD2 4.3Å; A206-L224 WeakPolarHBondContact O-CD1 3.32Å; A206-L224 PolarHBondContact O-N 3.18Å; A206-S228 PolarHBondContact N-O 2.96Å; A206-S228 PolarHBondContact N-OG 3.09Å; A206-C231 HydrophobicContact CB-CB 4.13Å; A206-A249 HydrophobicContact CB-CB 4.19Å
207L98.8Very high96.5Very high2 Ų247.7 Ų47.71%0.0127%0.265CS..EExtended strand (participates in β ladder)trans-155170.3174.662.1116.4000109.2W162 A184 A186 I209 I220 M223 M233W162-L207 HydrophobicContact CH2-CD2 4.36Å; W162-L207 HydrophobicContact CZ2-CD2 4.41Å; A184-L207 CarbonylContact C-O 3.56Å; A184-L207 HydrophobicContact CB-CD1 4.18Å; A184-L207 HydrophobicContact CB-CG 4.17Å; A184-L207 PolarHBondContact N-O 3.48Å; A184-L207 PolarHBondContact O-N 3.01Å; A186-L207 HydrophobicContact CB-CD2 4.18Å; L207-I209 HydrophobicContact CD1-CG1 4.35Å; L207-I220 HydrophobicContact CD1-CB 4.11Å; L207-I220 HydrophobicContact CD1-CG2 4.24Å; L207-M223 HydrophobicContact CB-CG 4.34Å; L207-M223 HydrophobicContact CD2-CE 3.96Å; L207-M223 HydrophobicContact CD2-CG 3.89Å; L207-M233 WeakPolarHBondContact O-CE 3.28Å
208S98.6Very high96.7Very high0 Ų048 Ų480%026%0.264CS..EExtended strand (participates in β ladder)trans-104.1147.7170.362.80000110.1G221 G265S208-G221 PolarHBondContact O-N 3.09Å; S208-G265 PolarHBondContact OG-O 2.94Å
209I98.9Very high96.8Very high3 Ų351.5 Ų51.52%0.01527%0.273CS..EExtended strand (participates in β ladder)trans-106.5134.1157.2-50.6177.9000105.9L132 V154 V167 I182 A184 L207 W218 R219 I220L132-I209 HydrophobicContact CD1-CD1 4.08Å; L132-I209 HydrophobicContact CD2-CD1 3.78Å; V154-I209 HydrophobicContact CG1-CG2 3.68Å; V167-I209 HydrophobicContact CG1-CD1 3.97Å; I182-I209 HydrophobicContact CB-CB 4.16Å; I182-I209 PolarHBondContact N-O 2.79Å; I182-I209 PolarHBondContact O-N 2.82Å; A184-I209 HydrophobicContact CB-CD1 4.06Å; A184-I209 HydrophobicContact CB-CG1 3.97Å; L207-I209 HydrophobicContact CD1-CG1 4.35Å; I209-W218 HydrophobicContact CG2-CB 4.15Å; I209-W218 HydrophobicContact CG2-CE3 4.1Å; I209-R219 CarbonylContact C-O 3.6Å; I209-R219 VanDerWaalsContact CA-O 3.28Å; I209-R219 WeakPolarHBondContact CA-O 3.35Å; I209-I220 HydrophobicContact CG1-CG2 4.28Å
210Y98.8Very high97.4Very high22 Ų2248.5 Ų48.59%0.08625%0.25CS..EExtended strand (participates in β ladder)trans-139.4155-174.965-88.6000113.4L180 E212 W218 R219 V266L180-Y210 CarbonylContact O-C 3.54Å; L180-Y210 WeakPolarHBondContact O-CA 3.42Å; L180-Y210 VanDerWaalsContact O-CB 3.3Å; L180-Y210 WeakPolarHBondContact O-CB 3.34Å; Y210-E212 HydrophobicContact CD2-CG 4.19Å; Y210-E212 HydrophobicContact CE2-CG 4.39Å; Y210-W218 CarbonylContact O-C 3.55Å; Y210-W218 WeakPolarHBondContact O-CA 3.49Å; Y210-R219 WeakPolarHBondContact CD1-O 3.35Å; Y210-R219 HydrophobicContact CD2-CB 4.43Å; Y210-R219 HydrophobicContact CE1-CB 3.98Å; Y210-R219 HydrophobicContact CE2-CB 3.9Å; Y210-R219 HydrophobicContact CE2-CG 4.46Å; Y210-R219 PolarHBondContact N-O 2.83Å; Y210-R219 PolarHBondContact O-N 2.77Å; Y210-V266 HydrophobicContact CE1-CG2 4.29Å; Y210-V266 HydrophobicContact CE2-CG2 4.41Å
211S98.7Very high97.8Very high2 Ų242.3 Ų42.31%0.01421%0.21CC..EExtended strand (participates in β ladder)trans-131.8137.8174.9174.20000110.5R179 L180 D213 G215 T217R179-S211 WeakPolarHBondContact CA-O 3.43Å; R179-S211 VanDerWaalsContact CG-O 3.26Å; R179-S211 WeakPolarHBondContact CG-O 3.48Å; L180-S211 PolarHBondContact N-O 2.9Å; L180-S211 PolarHBondContact O-N 2.82Å; S211-D213 PolarHBondContact OG-N 3.04Å; S211-D213 PolarHBondContact OG-OD1 2.9Å; S211-G215 WeakPolarHBondContact OG-CA 3.22Å; S211-G215 PolarHBondContact OG-N 2.9Å; S211-T217 WeakPolarHBondContact CA-O 3.3Å; S211-T217 WeakPolarHBondContact CB-O 3.2Å; S211-T217 PolarHBondContact OG-O 2.82Å
212E97.5Very high98Very high110 Ų11047.3 Ų47.351%0.51423%0.228SC..SBendtrans-112-1-179.3-60.3-179.1107.500112.7R179 Y210R179-E212 HydrophobicContact CG-CG 4.27Å; R179-E212 IonicContact CZ-OE1 2.95Å; R179-E212 IonicContact NE-OE1 3.8Å; R179-E212 IonicContact NH2-OE1 3.92Å; R179-E212 PolarHBondContact NH2-OE1 3.19Å; Y210-E212 HydrophobicContact CD2-CG 4.19Å; Y210-E212 HydrophobicContact CE2-CG 4.39Å
213D97.8Very high98.1Very high47 Ų4748.1 Ų48.125%0.25123%0.231SC..SBendtrans-127.140.9-170.759.84.1000111.7S211 G215 Q216 T217S211-D213 PolarHBondContact OG-N 3.04Å; S211-D213 PolarHBondContact OG-OD1 2.9Å; D213-G215 VanDerWaalsContact C-N 3.27Å; D213-G215 PolarHBondContact O-N 2.95Å; D213-Q216 HydrophobicContact CB-CB 4.45Å; D213-Q216 WeakPolarHBondContact O-CB 3.17Å; D213-Q216 WeakPolarHBondContact O-CG 3.48Å; D213-Q216 PolarHBondContact O-N 3.4Å; D213-Q216 PolarHBondContact O-NE2 2.86Å; D213-Q216 PolarHBondContact OD1-N 2.8Å; D213-Q216 VanDerWaalsContact OD1-N 3.17Å; D213-T217 PolarHBondContact OD1-N 2.94Å; D213-T217 VanDerWaalsContact OD2-CB 3.31Å; D213-T217 WeakPolarHBondContact OD2-CB 3.27Å; D213-T217 WeakPolarHBondContact OD2-CG2 3.4Å; D213-T217 PolarHBondContact OD2-N 2.82Å; D213-T217 PolarHBondContact OD2-OG1 2.86Å
214L97.5Very high98.2Very high77 Ų7746.9 Ų46.940%0.40322%0.222SC..THydrogen-bonded Turntrans63.328.8177.5-45.8174.7000113.5E100 N102E100-L214 HydrophobicContact CG-CB 4.28Å; E100-L214 HydrophobicContact CG-CD2 4.48Å; N102-L214 HydrophobicContact CB-CD2 4.29Å
215G97.6Very high98Very high8 Ų853.7 Ų53.78%0.08225%0.253CS..THydrogen-bonded Turntrans87.810.5178.600000114.9S211 D213 W218S211-G215 WeakPolarHBondContact OG-CA 3.22Å; S211-G215 PolarHBondContact OG-N 2.9Å; D213-G215 VanDerWaalsContact C-N 3.27Å; D213-G215 PolarHBondContact O-N 2.95Å; G215-W218 PolarHBondContact O-NE1 2.91Å
216Q97.3Very high97.8Very high153 Ų15354 Ų5472%0.71526%0.256SS*.SBendtrans-74.1-43178.1-70.5175.582.800112.2D213D213-Q216 HydrophobicContact CB-CB 4.45Å; D213-Q216 WeakPolarHBondContact O-CB 3.17Å; D213-Q216 WeakPolarHBondContact O-CG 3.48Å; D213-Q216 PolarHBondContact O-N 3.4Å; D213-Q216 PolarHBondContact O-NE2 2.86Å; D213-Q216 PolarHBondContact OD1-N 2.8Å; D213-Q216 VanDerWaalsContact OD1-N 3.17Å
217T98.1Very high97.6Very high71 Ų7158.5 Ų58.544%0.43628%0.276SS..SBendtrans-128.6151.9174.673.20000111.2S211 D213S211-T217 WeakPolarHBondContact CA-O 3.3Å; S211-T217 WeakPolarHBondContact CB-O 3.2Å; S211-T217 PolarHBondContact OG-O 2.82Å; D213-T217 PolarHBondContact OD1-N 2.94Å; D213-T217 VanDerWaalsContact OD2-CB 3.31Å; D213-T217 WeakPolarHBondContact OD2-CB 3.27Å; D213-T217 WeakPolarHBondContact OD2-CG2 3.4Å; D213-T217 PolarHBondContact OD2-N 2.82Å; D213-T217 PolarHBondContact OD2-OG1 2.86Å
218W98.7Very high97.6Very high18 Ų1858.5 Ų58.57%0.06828%0.276CS..  trans-132145.7-173.9-62.885.9000110.5V98 F107 F109 V154 L180 I182 I209 Y210 G215V98-W218 HydrophobicContact CG1-CH2 4.48Å; F107-W218 HydrophobicContact CD2-CZ2 4.49Å; F107-W218 HydrophobicContact CG-CZ2 4.43Å; F109-W218 HydrophobicContact CE1-CD2 4.38Å; F109-W218 AromaticContact CE2-CH2 3.59Å; F109-W218 HydrophobicContact CE2-CH2 3.59Å; F109-W218 AromaticContact CE2-CZ2 3.68Å; F109-W218 HydrophobicContact CE2-CZ2 3.68Å; F109-W218 HydrophobicContact CE2-CZ3 4.12Å; F109-W218 AromaticContact CZ-CD2 3.74Å; F109-W218 HydrophobicContact CZ-CD2 3.74Å; F109-W218 AromaticContact CZ-CE2 3.48Å; F109-W218 VanDerWaalsContact CZ-CE2 3.48Å; F109-W218 AromaticContact CZ-CE3 3.94Å; F109-W218 HydrophobicContact CZ-CE3 3.94Å; F109-W218 HydrophobicContact CZ-CG 4.48Å; F109-W218 AromaticContact CZ-CH2 3.61Å; F109-W218 HydrophobicContact CZ-CH2 3.61Å; F109-W218 AromaticContact CZ-CZ2 3.42Å; F109-W218 HydrophobicContact CZ-CZ2 3.42Å; F109-W218 VanDerWaalsContact CZ-CZ2 3.42Å; F109-W218 AromaticContact CZ-CZ3 3.88Å; F109-W218 HydrophobicContact CZ-CZ3 3.88Å; V154-W218 HydrophobicContact CB-CB 4.49Å; V154-W218 HydrophobicContact CG1-CB 4.08Å; V154-W218 HydrophobicContact CG2-CB 3.58Å; L180-W218 HydrophobicContact CB-CH2 3.71Å; L180-W218 HydrophobicContact CB-CZ3 3.87Å; L180-W218 HydrophobicContact CD1-CH2 3.59Å; L180-W218 HydrophobicContact CD1-CZ2 3.97Å; L180-W218 HydrophobicContact CG-CH2 4.31Å; I182-W218 HydrophobicContact CD1-CZ3 4.48Å; I182-W218 HydrophobicContact CG1-CE3 4.45Å; I182-W218 HydrophobicContact CG1-CH2 4.22Å; I182-W218 HydrophobicContact CG1-CZ3 3.72Å; I209-W218 HydrophobicContact CG2-CB 4.15Å; I209-W218 HydrophobicContact CG2-CE3 4.1Å; Y210-W218 CarbonylContact O-C 3.55Å; Y210-W218 WeakPolarHBondContact O-CA 3.49Å; G215-W218 PolarHBondContact O-NE1 2.91Å
219R98.4Very high97.5Very high141 Ų14159 Ų5953%0.53228%0.279SS..EExtended strand (participates in β ladder)trans-135152.6-177.1-60.6177.1-174.8-125.7-0.4110.1I209 Y210I209-R219 CarbonylContact C-O 3.6Å; I209-R219 VanDerWaalsContact CA-O 3.28Å; I209-R219 WeakPolarHBondContact CA-O 3.35Å; Y210-R219 WeakPolarHBondContact CD1-O 3.35Å; Y210-R219 HydrophobicContact CD2-CB 4.43Å; Y210-R219 HydrophobicContact CE1-CB 3.98Å; Y210-R219 HydrophobicContact CE2-CB 3.9Å; Y210-R219 HydrophobicContact CE2-CG 4.46Å; Y210-R219 PolarHBondContact N-O 2.83Å; Y210-R219 PolarHBondContact O-N 2.77Å
220I98.5Very high97.5Very high50 Ų5059.2 Ų59.226%0.25628%0.28SS..EExtended strand (participates in β ladder)trans-93.8136.5172.661.8175.2000111.5V154 I155 A158 W162 L207 I209V154-I220 HydrophobicContact CG1-CG2 3.91Å; I155-I220 HydrophobicContact CG1-CG2 4.49Å; A158-I220 HydrophobicContact CB-CD1 3.95Å; W162-I220 HydrophobicContact CH2-CD1 4.04Å; W162-I220 HydrophobicContact CH2-CG2 4.47Å; W162-I220 HydrophobicContact CZ2-CD1 3.93Å; L207-I220 HydrophobicContact CD1-CB 4.11Å; L207-I220 HydrophobicContact CD1-CG2 4.24Å; I209-I220 HydrophobicContact CG1-CG2 4.28Å
221G98.3Very high97.5Very high9 Ų958.2 Ų58.29%0.09328%0.276CS..  trans-75.8174.7168.300000112.4S208 V266S208-G221 PolarHBondContact O-N 3.09Å; G221-V266 WeakPolarHBondContact CA-O 3.24Å
222K98.1Very high97.5Very high146 Ų14658.1 Ų58.164%0.63528%0.276SS*.PPolyproline II helixtrans-71.9140.5172-61.2-59.8-176.4-173.70110.2V266K222-V266 PolarHBondContact N-O 3.37Å
223M98.2Very high97.6Very high43 Ų4353 Ų5321%0.21225%0.252CS..PPolyproline II helixtrans-64143.7171.8-69.7178.5179.700111.7W162 A186 Y188 R205 A206 L207W162-M223 HydrophobicContact CD2-CE 4.3Å; W162-M223 HydrophobicContact CG-CE 4.48Å; W162-M223 HydrophobicContact CZ2-CE 3.64Å; A186-M223 HydrophobicContact CB-CE 3.74Å; Y188-M223 HydrophobicContact CD2-SD 4.25Å; Y188-M223 HydrophobicContact CG-SD 4.4Å; R205-M223 HydrophobicContact CB-CB 3.88Å; R205-M223 HydrophobicContact CB-CG 4.16Å; R205-M223 HydrophobicContact CB-SD 4.09Å; A206-M223 CarbonylContact O-C 3.07Å; A206-M223 WeakPolarHBondContact O-CA 3.44Å; L207-M223 HydrophobicContact CB-CG 4.34Å; L207-M223 HydrophobicContact CD2-CE 3.96Å; L207-M223 HydrophobicContact CD2-CG 3.89Å
224L97.6Very high97.6Very high3 Ų351 Ų512%0.01624%0.241CC..PPolyproline II helixtrans-56.5143.1168.4-88.968000110.4R205 A206 K226 A259 F268 P271R205-L224 WeakPolarHBondContact CD-O 3.39Å; A206-L224 HydrophobicContact CB-CD1 4.17Å; A206-L224 HydrophobicContact CB-CD2 4.3Å; A206-L224 WeakPolarHBondContact O-CD1 3.32Å; A206-L224 PolarHBondContact O-N 3.18Å; L224-K226 PolarHBondContact O-N 2.85Å; L224-A259 HydrophobicContact CD2-CB 4Å; L224-A259 HydrophobicContact CG-CB 4.36Å; L224-F268 HydrophobicContact CD1-CB 4.04Å; L224-F268 HydrophobicContact CD1-CD2 3.56Å; L224-F268 HydrophobicContact CD1-CE2 4.2Å; L224-F268 HydrophobicContact CD1-CG 3.84Å; L224-F268 HydrophobicContact CG-CB 4.35Å; L224-P271 HydrophobicContact CB-CG 4.04Å; L224-P271 HydrophobicContact CD2-CB 4.25Å; L224-P271 HydrophobicContact CD2-CG 3.93Å; L224-P271 HydrophobicContact CG-CG 3.88Å
225Q94Very high97.7Very high153 Ų15348.3 Ų48.372%0.71523%0.227SC*.SBendtrans-78.31.1-178.1-62.3-173.42.900113.5
226K93.6Very high97.6Very high76 Ų7647.9 Ų47.933%0.3322%0.223SC..SBendtrans-124.7152.9-178.8-154.3174-161.7-170.60110.7L224 S228 P271 M273L224-K226 PolarHBondContact O-N 2.85Å; K226-S228 PolarHBondContact O-N 2.9Å; K226-S228 PolarHBondContact O-OG 3.23Å; K226-P271 HydrophobicContact CB-CB 4.06Å; K226-P271 HydrophobicContact CB-CG 4.14Å; K226-M273 HydrophobicContact CD-SD 4.41Å; K226-M273 PolarHBondContact NZ-SD 3.37Å
227K95.5Very high97.6Very high95 Ų9541.8 Ų41.841%0.41320%0.195SC..  trans-52.3124173.3-172.3-177.7-173.2-174.50109P204 H251 T252P204-K227 HydrophobicContact CG-CG 4.09Å; P204-K227 WeakPolarHBondContact O-CA 3.1Å; K227-H251 PolarHBondContact O-CD2 3.2Å; K227-T252 VanDerWaalsContact CE-OG1 3.25Å; K227-T252 WeakPolarHBondContact CE-OG1 3.37Å; K227-T252 PolarHBondContact NZ-OG1 2.86Å
228S97.3Very high97.4Very high1 Ų138.5 Ų38.51%0.00718%0.175CC..  trans-160.2135.2-175.439.70000108.2P204 R205 A206 K226P204-S228 CarbonylContact C-O 3.59Å; P204-S228 WeakPolarHBondContact CB-O 3.44Å; P204-S228 PolarHBondContact O-N 2.56Å; R205-S228 CarbonylContact C-O 3.57Å; R205-S228 WeakPolarHBondContact CA-O 3.36Å; R205-S228 WeakPolarHBondContact CA-OG 3.16Å; R205-S228 PolarHBondContact N-O 3.31Å; A206-S228 PolarHBondContact N-O 2.96Å; A206-S228 PolarHBondContact N-OG 3.09Å; K226-S228 PolarHBondContact O-N 2.9Å; K226-S228 PolarHBondContact O-OG 3.23Å
229C98.1Very high97Very high10 Ų1042.8 Ų42.87%0.06820%0.195CC..  trans-112.5-137.2-177.8-158.90000109.8Y185 P204 C231 R250Y185-C229 WeakPolarHBondContact CE2-SG 3.41Å; P204-C229 HydrophobicContact CB-CB 4.31Å; P204-C229 HydrophobicContact CG-CB 4.4Å; C229-C231 PolarHBondContact O-N 2.94Å; C229-R250 HydrophobicContact CB-CB 4.18Å; C229-R250 HydrophobicContact CB-CG 4.35Å; C229-R250 PolarHBondContact N-O 3.2Å
230E98.8Very high96.6Very high9 Ų941.7 Ų41.74%0.04220%0.196CC..SBendtrans-39130.5169.9-63.3159.3150.200111Y185 R250 Q285 Y361Y185-E230 HydrophobicContact CD1-CG 4.29Å; Y185-E230 HydrophobicContact CE1-CB 4.23Å; Y185-E230 HydrophobicContact CE1-CG 3.51Å; E230-R250 HydrophobicContact CB-CB 4.37Å; E230-R250 VanDerWaalsContact O-CB 3.32Å; E230-R250 WeakPolarHBondContact O-CB 3.44Å; E230-R250 PolarHBondContact O-N 2.97Å; E230-R250 IonicContact OE1-NH1 3.82Å; E230-R250 WeakPolarHBondContact OE2-CD 3.17Å; E230-R250 IonicContact OE2-CZ 3.56Å; E230-R250 IonicContact OE2-NE 3.2Å; E230-R250 IonicContact OE2-NH1 3.94Å; E230-R250 PolarHBondContact OE2-NH1 3.46Å; E230-Q285 HydrophobicContact CB-CB 4.36Å; E230-Q285 HydrophobicContact CB-CG 4.41Å; E230-Y361 VanDerWaalsContact CD-OH 3.25Å; E230-Y361 VanDerWaalsContact OE1-CE2 3.3Å; E230-Y361 WeakPolarHBondContact OE1-CE2 3.42Å; E230-Y361 PolarHBondContact OE1-OH 3.35Å; E230-Y361 PolarHBondContact OE2-OH 3.46Å; E230-Y361 VanDerWaalsContact OE2-OH 3.12Å
231C98.8Very high96.3Very high0 Ų041.4 Ų41.40%021%0.205CC..EExtended strand (participates in β ladder)trans-144.4159.6-176.364.70000110.5P183 A206 C229 N248 A249P183-C231 WeakPolarHBondContact CB-O 3.15Å; A206-C231 HydrophobicContact CB-CB 4.13Å; C229-C231 PolarHBondContact O-N 2.94Å; C231-N248 WeakPolarHBondContact CA-O 3.25Å; C231-N248 WeakPolarHBondContact CB-O 3.06Å; C231-A249 HydrophobicContact CB-CB 3.65Å
232E98.8Very high96.1Very high1 Ų146.3 Ų46.31%0.00522%0.221CC..EExtended strand (participates in β ladder)trans-128.4160.8166.2-86.5-174.9-142.800109.5H171 N248 Q285 S287 V288H171-E232 IonicContact CE1-OE2 3.71Å; H171-E232 PolarHBondContact CE1-OE2 2.81Å; H171-E232 IonicContact ND1-OE2 3.46Å; H171-E232 PolarHBondContact ND1-OE2 2.99Å; E232-N248 PolarHBondContact N-O 3.12Å; E232-N248 VanDerWaalsContact N-O 3.09Å; E232-N248 PolarHBondContact O-N 2.83Å; E232-Q285 PolarHBondContact OE1-NE2 3.46Å; E232-S287 VanDerWaalsContact CD-CA 3.44Å; E232-S287 WeakPolarHBondContact OE1-CA 3.46Å; E232-S287 WeakPolarHBondContact OE1-CB 3.29Å; E232-S287 PolarHBondContact OE1-OG 2.83Å; E232-S287 WeakPolarHBondContact OE2-CA 3.37Å; E232-S287 VanDerWaalsContact OE2-CB 3.23Å; E232-S287 WeakPolarHBondContact OE2-CB 3.3Å; E232-S287 PolarHBondContact OE2-OG 2.82Å; E232-V288 HydrophobicContact CB-CG1 3.84Å; E232-V288 PolarHBondContact OE2-N 2.78Å
233M98.7Very high96Very high3 Ų340.7 Ų40.72%0.01520%0.2CC..EExtended strand (participates in β ladder)trans-135.7140.8-173.4-61.7178.5-175.400111.1I181 P183 L207 L245 Y246 C247 F268I181-M233 HydrophobicContact CG2-CB 4.44Å; I181-M233 HydrophobicContact CG2-SD 3.57Å; I181-M233 VanDerWaalsContact CG2-SD 3.57Å; P183-M233 HydrophobicContact CB-CE 4.28Å; P183-M233 HydrophobicContact CB-CG 4.24Å; P183-M233 HydrophobicContact CB-SD 4.43Å; L207-M233 WeakPolarHBondContact O-CE 3.28Å; M233-L245 HydrophobicContact CB-CD1 3.97Å; M233-L245 HydrophobicContact CB-CG 4.4Å; M233-L245 HydrophobicContact SD-CD2 3.92Å; M233-L245 HydrophobicContact SD-CG 4.48Å; M233-Y246 CarbonylContact C-O 3.53Å; M233-Y246 WeakPolarHBondContact CA-O 3.44Å; M233-Y246 WeakPolarHBondContact CB-O 3.38Å; M233-C247 HydrophobicContact CE-CB 4.27Å; M233-C247 HydrophobicContact CG-CB 4.06Å; M233-F268 HydrophobicContact CE-CE2 4.06Å; M233-F268 HydrophobicContact CE-CZ 3.72Å; M233-F268 HydrophobicContact SD-CZ 3.85Å
234A98.5Very high95.9Very high3 Ų339 Ų393%0.02519%0.192CC..EExtended strand (participates in β ladder)trans-132.6145.117900000110.1Y246 V288 L320A234-Y246 PolarHBondContact N-O 3.14Å; A234-Y246 PolarHBondContact O-N 2.9Å; A234-V288 HydrophobicContact CB-CG1 4.38Å; A234-V288 HydrophobicContact CB-CG2 4.24Å; A234-L320 HydrophobicContact CB-CD2 3.73Å
235E98.1Very high95.9Very high21 Ų2138.8 Ų38.810%0.09819%0.191CC..EExtended strand (participates in β ladder)trans-79.8138.1170.2-168.6169.4-146.400110L175 E176 I237 S243 T318L175-E235 VanDerWaalsContact CA-OE2 3.23Å; L175-E235 WeakPolarHBondContact CA-OE2 3.35Å; L175-E235 WeakPolarHBondContact CB-OE1 3.12Å; L175-E235 HydrophobicContact CD2-CB 3.75Å; L175-E235 HydrophobicContact CD2-CG 4.04Å; E176-E235 PolarHBondContact N-OE1 2.93Å; E176-E235 PolarHBondContact N-OE2 3.15Å; E235-I237 HydrophobicContact CG-CD1 3.85Å; E235-S243 VanDerWaalsContact OE1-CB 3.29Å; E235-S243 WeakPolarHBondContact OE1-CB 3.23Å; E235-S243 PolarHBondContact OE1-OG 2.8Å; E235-T318 WeakPolarHBondContact O-CG2 3.31Å
236I97.4Very high96.1Very high0 Ų031.8 Ų31.80%016%0.158CC..EExtended strand (participates in β ladder)trans-117.1125.6168.3-58.6162.8000106.9H244 Y246 L260 T316 L320 P342 L343I236-H244 HydrophobicContact CB-CB 4.21Å; I236-H244 PolarHBondContact N-O 2.92Å; I236-H244 PolarHBondContact O-N 2.87Å; I236-Y246 HydrophobicContact CD1-CD2 4.42Å; I236-Y246 HydrophobicContact CD1-CG 4.2Å; I236-L260 HydrophobicContact CD1-CD2 3.9Å; I236-T316 HydrophobicContact CG2-CG2 3.86Å; I236-L320 HydrophobicContact CD1-CD1 4.11Å; I236-L320 HydrophobicContact CG1-CD1 4.32Å; I236-L320 HydrophobicContact CG1-CD2 3.99Å; I236-L320 HydrophobicContact CG1-CG 4.28Å; I236-P342 HydrophobicContact CD1-CB 3.69Å; I236-P342 HydrophobicContact CD1-CG 3.97Å; I236-P342 HydrophobicContact CG1-CB 4.19Å; I236-P342 HydrophobicContact CG1-CG 4.07Å; I236-P342 HydrophobicContact CG2-CG 3.79Å; I236-L343 HydrophobicContact CD1-CD2 4.21Å; I236-L343 HydrophobicContact CG2-CD2 4.12Å; I236-L343 HydrophobicContact CG2-CG 4.29Å
237I96.4Very high96.3Very high24 Ų2428.2 Ų28.212%0.12314%0.142CC..EExtended strand (participates in β ladder)trans-97121.4168.3-53.5-55.4000108.3E176 E235 R242 T316 Q317 T318E176-I237 HydrophobicContact CG-CD1 4.11Å; E235-I237 HydrophobicContact CG-CD1 3.85Å; I237-R242 WeakPolarHBondContact CA-O 3.2Å; I237-T316 CarbonylContact O-C 3.51Å; I237-T316 WeakPolarHBondContact O-CB 3.25Å; I237-Q317 HydrophobicContact CB-CB 4.32Å; I237-Q317 HydrophobicContact CG2-CB 4.27Å; I237-Q317 PolarHBondContact O-N 3.13Å; I237-T318 PolarHBondContact N-OG1 2.83Å; I237-T318 PolarHBondContact O-N 3.13Å
238D93.5Very high96.5Very high3 Ų323.7 Ų23.72%0.01612%0.122CC..BIsolated β-bridgetrans-76.8171.7176.276.713.8000112.2E240 G241 R242 H244 Q317 L343D238-E240 PolarHBondContact O-N 2.73Å; D238-E240 VanDerWaalsContact O-N 3.15Å; D238-E240 WeakPolarHBondContact OD1-CA 3.48Å; D238-E240 WeakPolarHBondContact OD1-CB 3.44Å; D238-E240 PolarHBondContact OD1-N 2.99Å; D238-G241 PolarHBondContact O-N 2.78Å; D238-G241 PolarHBondContact OD1-N 2.78Å; D238-R242 PolarHBondContact N-O 2.79Å; D238-R242 PolarHBondContact OD1-N 3.46Å; D238-R242 IonicContact OD1-NE 3.68Å; D238-R242 WeakPolarHBondContact OD2-CB 3.39Å; D238-R242 IonicContact OD2-CZ 2.77Å; D238-R242 VanDerWaalsContact OD2-CZ 3.23Å; D238-R242 IonicContact OD2-NE 3.7Å; D238-R242 PolarHBondContact OD2-NE 2.84Å; D238-R242 IonicContact OD2-NH2 3.39Å; D238-R242 PolarHBondContact OD2-NH2 2.95Å; D238-H244 IonicContact OD2-CD2 3.15Å; D238-H244 IonicContact OD2-CE1 3.67Å; D238-H244 IonicContact OD2-NE2 3.42Å; D238-H244 PolarHBondContact OD2-NE2 2.88Å; D238-Q317 PolarHBondContact O-NE2 3.12Å; D238-Q317 VanDerWaalsContact O-NE2 3.1Å; D238-L343 HydrophobicContact CB-CD1 3.81Å
239H90.1Very high96.5Very high107 Ų10723.6 Ų23.650%0.49512%0.122SC..THydrogen-bonded Turntrans-61-21.218070.3-79.1000113.9G241 D315H239-G241 VanDerWaalsContact C-N 3.32Å; H239-D315 WeakPolarHBondContact CB-O 3.3Å; H239-D315 PolarHBondContact N-O 3.11Å; H239-D315 PolarHBondContact ND1-O 2.9Å; H239-D315 VanDerWaalsContact ND1-O 3.11Å
240E90.9Very high96.5Very high118 Ų11825.3 Ų25.355%0.55113%0.127SC*.THydrogen-bonded Turntrans-890.1175.3-60.4-178-127.800112.6D238 R242D238-E240 PolarHBondContact O-N 2.73Å; D238-E240 VanDerWaalsContact O-N 3.15Å; D238-E240 WeakPolarHBondContact OD1-CA 3.48Å; D238-E240 WeakPolarHBondContact OD1-CB 3.44Å; D238-E240 PolarHBondContact OD1-N 2.99Å; E240-R242 VanDerWaalsContact CD-CZ 3.42Å; E240-R242 IonicContact OE1-CZ 3.56Å; E240-R242 IonicContact OE1-NH1 2.75Å; E240-R242 PolarHBondContact OE1-NH1 3.04Å; E240-R242 IonicContact OE1-NH2 2.62Å; E240-R242 PolarHBondContact OE1-NH2 2.9Å; E240-R242 IonicContact OE2-CZ 2.98Å; E240-R242 IonicContact OE2-NH1 3.84Å; E240-R242 PolarHBondContact OE2-NH1 3.35Å; E240-R242 IonicContact OE2-NH2 3.34Å
241G91.4Very high96.4Very high44 Ų4426.3 Ų26.345%0.45413%0.132SC..  trans81.512.3-179.100000114D238 H239D238-G241 PolarHBondContact O-N 2.78Å; D238-G241 PolarHBondContact OD1-N 2.78Å; H239-G241 VanDerWaalsContact C-N 3.32Å
242R93.9Very high96Very high113 Ų11329.1 Ų29.143%0.42615%0.149SC..  trans-79140.2174.7-59.8179.8-70.5-108.4-9.9110.5I237 D238 E240 H244I237-R242 WeakPolarHBondContact CA-O 3.2Å; D238-R242 PolarHBondContact N-O 2.79Å; D238-R242 PolarHBondContact OD1-N 3.46Å; D238-R242 IonicContact OD1-NE 3.68Å; D238-R242 WeakPolarHBondContact OD2-CB 3.39Å; D238-R242 IonicContact OD2-CZ 2.77Å; D238-R242 VanDerWaalsContact OD2-CZ 3.23Å; D238-R242 IonicContact OD2-NE 3.7Å; D238-R242 PolarHBondContact OD2-NE 2.84Å; D238-R242 IonicContact OD2-NH2 3.39Å; D238-R242 PolarHBondContact OD2-NH2 2.95Å; E240-R242 VanDerWaalsContact CD-CZ 3.42Å; E240-R242 IonicContact OE1-CZ 3.56Å; E240-R242 IonicContact OE1-NH1 2.75Å; E240-R242 PolarHBondContact OE1-NH1 3.04Å; E240-R242 IonicContact OE1-NH2 2.62Å; E240-R242 PolarHBondContact OE1-NH2 2.9Å; E240-R242 IonicContact OE2-CZ 2.98Å; E240-R242 IonicContact OE2-NH1 3.84Å; E240-R242 PolarHBondContact OE2-NH1 3.35Å; E240-R242 IonicContact OE2-NH2 3.34Å; R242-H244 PolarHBondContact O-CD2 3.1Å; R242-H244 VanDerWaalsContact O-CD2 3.31Å
243S95.8Very high95.5Very high28 Ų2831.1 Ų31.120%0.19617%0.17CC..EExtended strand (participates in β ladder)trans-89.8128.4178.2170.50000111.2E235E235-S243 VanDerWaalsContact OE1-CB 3.29Å; E235-S243 WeakPolarHBondContact OE1-CB 3.23Å; E235-S243 PolarHBondContact OE1-OG 2.8Å
244H96.8Very high95.3Very high6 Ų632.3 Ų32.33%0.02818%0.183CC..EExtended strand (participates in β ladder)trans-121.9126.3175.5-58.4-96.1000108.7I236 D238 R242 E262 L343I236-H244 HydrophobicContact CB-CB 4.21Å; I236-H244 PolarHBondContact N-O 2.92Å; I236-H244 PolarHBondContact O-N 2.87Å; D238-H244 IonicContact OD2-CD2 3.15Å; D238-H244 IonicContact OD2-CE1 3.67Å; D238-H244 IonicContact OD2-NE2 3.42Å; D238-H244 PolarHBondContact OD2-NE2 2.88Å; R242-H244 PolarHBondContact O-CD2 3.1Å; R242-H244 VanDerWaalsContact O-CD2 3.31Å; H244-E262 IonicContact CE1-OE1 3.77Å; H244-E262 PolarHBondContact CE1-OE1 3.2Å; H244-E262 IonicContact CE1-OE2 3.77Å; H244-E262 PolarHBondContact CE1-OE2 2.97Å; H244-E262 IonicContact ND1-OE1 3.96Å; H244-E262 PolarHBondContact ND1-OE1 2.99Å; H244-E262 VanDerWaalsContact ND1-OE1 3.07Å; H244-E262 IonicContact ND1-OE2 3.24Å; H244-E262 PolarHBondContact ND1-OE2 2.99Å; H244-E262 VanDerWaalsContact ND1-OE2 3.14Å; H244-L343 HydrophobicContact CB-CD2 4.17Å
245L98.2Very high95.2Very high0 Ų034.9 Ų34.90%019%0.194CC..EExtended strand (participates in β ladder)trans-89115.4173.1-174.768.6000109.7V173 L175 I181 M233 L260 S261 G265 F268V173-L245 HydrophobicContact CG1-CD1 4.36Å; L175-L245 HydrophobicContact CD2-CD1 3.89Å; I181-L245 HydrophobicContact CD1-CD2 4.17Å; I181-L245 HydrophobicContact CG1-CD1 4.4Å; I181-L245 HydrophobicContact CG1-CD2 4.2Å; I181-L245 HydrophobicContact CG2-CD2 4.02Å; M233-L245 HydrophobicContact CB-CD1 3.97Å; M233-L245 HydrophobicContact CB-CG 4.4Å; M233-L245 HydrophobicContact SD-CD2 3.92Å; M233-L245 HydrophobicContact SD-CG 4.48Å; L245-L260 CarbonylContact O-C 3.51Å; L245-L260 WeakPolarHBondContact O-CA 3.49Å; L245-S261 PolarHBondContact N-O 2.87Å; L245-S261 PolarHBondContact O-N 3.47Å; L245-G265 VanDerWaalsContact CD2-CA 3.44Å; L245-F268 HydrophobicContact CD2-CE1 4.26Å; L245-F268 HydrophobicContact CD2-CZ 3.82Å; L245-F268 HydrophobicContact CG-CE1 4.32Å; L245-F268 HydrophobicContact CG-CZ 4.34Å
246Y98.2Very high95.2Very high6 Ų633.9 Ų33.92%0.02419%0.19CC..EExtended strand (participates in β ladder)trans-92.8136.5174.7170.9-94.8000110.9M233 A234 I236 N248 E258 L260 V288 L320 W348M233-Y246 CarbonylContact C-O 3.53Å; M233-Y246 WeakPolarHBondContact CA-O 3.44Å; M233-Y246 WeakPolarHBondContact CB-O 3.38Å; A234-Y246 PolarHBondContact N-O 3.14Å; A234-Y246 PolarHBondContact O-N 2.9Å; I236-Y246 HydrophobicContact CD1-CD2 4.42Å; I236-Y246 HydrophobicContact CD1-CG 4.2Å; Y246-N248 HydrophobicContact CE1-CB 3.69Å; Y246-N248 PolarHBondContact OH-ND2 2.87Å; Y246-N248 VanDerWaalsContact OH-ND2 3.12Å; Y246-E258 HydrophobicContact CE2-CB 4.03Å; Y246-E258 HydrophobicContact CE2-CG 4.01Å; Y246-E258 WeakPolarHBondContact OH-CG 3.35Å; Y246-E258 PolarHBondContact OH-OE1 3.41Å; Y246-L260 HydrophobicContact CD2-CD2 3.88Å; Y246-L260 HydrophobicContact CG-CD2 4.39Å; Y246-V288 HydrophobicContact CD1-CG1 4.42Å; Y246-V288 HydrophobicContact CD1-CG2 4.27Å; Y246-V288 HydrophobicContact CE1-CG1 4.26Å; Y246-V288 HydrophobicContact CE1-CG2 3.93Å; Y246-L320 HydrophobicContact CD1-CD1 3.59Å; Y246-L320 HydrophobicContact CD2-CD1 4.18Å; Y246-L320 HydrophobicContact CE1-CD1 3.72Å; Y246-L320 HydrophobicContact CE2-CD1 4.31Å; Y246-L320 HydrophobicContact CG-CD1 3.81Å; Y246-W348 WeakPolarHBondContact OH-CZ2 3.4Å
247C98.4Very high95.1Very high0 Ų033.9 Ų33.90%019%0.19CC..EExtended strand (participates in β ladder)trans-121.6127.3176.4173.60000110.1M233 E258 A259 F268M233-C247 HydrophobicContact CE-CB 4.27Å; M233-C247 HydrophobicContact CG-CB 4.06Å; C247-E258 VanDerWaalsContact O-CA 3.31Å; C247-E258 WeakPolarHBondContact O-CA 3.41Å; C247-A259 PolarHBondContact N-O 2.9Å; C247-A259 PolarHBondContact O-N 2.76Å; C247-F268 HydrophobicContact CB-CD1 3.91Å; C247-F268 HydrophobicContact CB-CE1 3.4Å; C247-F268 HydrophobicContact CB-CZ 3.89Å
248N98.3Very high95.1Very high0 Ų033 Ų330%019%0.185CC..EExtended strand (participates in β ladder)trans-116.1116.4172-173.2-76.6000109.9C231 E232 Y246 R256 E258 L277 V288 F322C231-N248 WeakPolarHBondContact CA-O 3.25Å; C231-N248 WeakPolarHBondContact CB-O 3.06Å; E232-N248 PolarHBondContact N-O 3.12Å; E232-N248 VanDerWaalsContact N-O 3.09Å; E232-N248 PolarHBondContact O-N 2.83Å; Y246-N248 HydrophobicContact CE1-CB 3.69Å; Y246-N248 PolarHBondContact OH-ND2 2.87Å; Y246-N248 VanDerWaalsContact OH-ND2 3.12Å; N248-R256 PolarHBondContact O-NH2 3.38Å; N248-R256 VanDerWaalsContact OD1-CZ 3.25Å; N248-R256 PolarHBondContact OD1-NE 2.9Å; N248-R256 PolarHBondContact OD1-NH2 2.84Å; N248-E258 PolarHBondContact ND2-OE1 3.43Å; N248-L277 VanDerWaalsContact ND2-CD1 3.35Å; N248-L277 WeakPolarHBondContact ND2-CD1 3.27Å; N248-V288 HydrophobicContact CB-CG1 4.13Å; N248-F322 VanDerWaalsContact OD1-CE2 3.28Å; N248-F322 WeakPolarHBondContact OD1-CE2 3.32Å
249A98.3Very high95.3Very high0 Ų033 Ų330%019%0.185CC..EExtended strand (participates in β ladder)trans-120.5142.4-17200000113.1A206 C231 C257A206-A249 HydrophobicContact CB-CB 4.19Å; C231-A249 HydrophobicContact CB-CB 3.65Å; A249-C257 HydrophobicContact CB-CB 4.44Å; A249-C257 PolarHBondContact N-O 2.9Å; A249-C257 PolarHBondContact O-N 3.4Å
250R98.3Very high95.6Very high45 Ų4529.5 Ų29.517%0.1717%0.17CC..  trans-59134.1170.5176.5-179.2170.1-167.8-3.7110.3C229 E230 R256 S282 G283 C284C229-R250 HydrophobicContact CB-CB 4.18Å; C229-R250 HydrophobicContact CB-CG 4.35Å; C229-R250 PolarHBondContact N-O 3.2Å; E230-R250 HydrophobicContact CB-CB 4.37Å; E230-R250 VanDerWaalsContact O-CB 3.32Å; E230-R250 WeakPolarHBondContact O-CB 3.44Å; E230-R250 PolarHBondContact O-N 2.97Å; E230-R250 IonicContact OE1-NH1 3.82Å; E230-R250 WeakPolarHBondContact OE2-CD 3.17Å; E230-R250 IonicContact OE2-CZ 3.56Å; E230-R250 IonicContact OE2-NE 3.2Å; E230-R250 IonicContact OE2-NH1 3.94Å; E230-R250 PolarHBondContact OE2-NH1 3.46Å; R250-R256 VanDerWaalsContact CA-NH1 3.29Å; R250-S282 PolarHBondContact NE-O 3.32Å; R250-S282 PolarHBondContact NH2-O 2.58Å; R250-G283 PolarHBondContact NE-O 2.91Å; R250-C284 WeakPolarHBondContact CB-O 3.38Å; R250-C284 WeakPolarHBondContact CD-O 3.48Å; R250-C284 VanDerWaalsContact CG-O 3.3Å; R250-C284 WeakPolarHBondContact CG-O 2.96Å
251H95.2Very high95.9Very high30 Ų3023.9 Ų23.914%0.13914%0.144CC..  trans-143.1145.7177.5175.8-104.1000111.4K227 G253 H255 C257 M273K227-H251 PolarHBondContact O-CD2 3.2Å; H251-G253 VanDerWaalsContact C-N 3.29Å; H251-G253 VanDerWaalsContact CE1-CA 3.41Å; H251-G253 WeakPolarHBondContact CE1-CA 3.5Å; H251-G253 PolarHBondContact CE1-N 3.17Å; H251-G253 WeakPolarHBondContact ND1-CA 3.31Å; H251-G253 PolarHBondContact ND1-N 2.82Å; H251-G253 VanDerWaalsContact ND1-N 3.12Å; H251-G253 PolarHBondContact O-N 3.38Å; H251-H255 WeakPolarHBondContact CB-O 3.28Å; H251-C257 HydrophobicContact CB-CB 4.07Å; H251-M273 HydrophobicContact CB-CE 4.32Å; H251-M273 WeakPolarHBondContact ND1-CE 3.3Å
252T90.2Very high96.1Very high59 Ų5926.4 Ų26.436%0.36214%0.144SC..SBendtrans-95.430.6-17438.60000112.6K227K227-T252 VanDerWaalsContact CE-OG1 3.25Å; K227-T252 WeakPolarHBondContact CE-OG1 3.37Å; K227-T252 PolarHBondContact NZ-OG1 2.86Å
253G89.5Confident96.2Very high44 Ų4423 Ų2345%0.45413%0.134SC..SBendtrans-122.127.4-179.400000113.6H251 H255H251-G253 VanDerWaalsContact C-N 3.29Å; H251-G253 VanDerWaalsContact CE1-CA 3.41Å; H251-G253 WeakPolarHBondContact CE1-CA 3.5Å; H251-G253 PolarHBondContact CE1-N 3.17Å; H251-G253 WeakPolarHBondContact ND1-CA 3.31Å; H251-G253 PolarHBondContact ND1-N 2.82Å; H251-G253 VanDerWaalsContact ND1-N 3.12Å; H251-G253 PolarHBondContact O-N 3.38Å; G253-H255 VanDerWaalsContact C-N 3.32Å; G253-H255 PolarHBondContact O-N 2.9Å
254G94.5Very high96.1Very high27 Ų2722.1 Ų22.128%0.27813%0.128SC..SBendtrans84.4-4.6173.100000116.1E279G254-E279 CarbonylContact C-O 3.57Å; G254-E279 WeakPolarHBondContact CA-O 3.34Å; G254-E279 PolarHBondContact O-N 3.37Å
255H96.3Very high96Very high58 Ų5821.9 Ų21.927%0.26913%0.127SC..EExtended strand (participates in β ladder)trans-146.6158.3-179.8-64.7-79.8000111H251 G253 M273 A274 R275 L277H251-H255 WeakPolarHBondContact CB-O 3.28Å; G253-H255 VanDerWaalsContact C-N 3.32Å; G253-H255 PolarHBondContact O-N 2.9Å; H255-M273 HydrophobicContact CB-CE 3.6Å; H255-M273 WeakPolarHBondContact O-CE 3.41Å; H255-A274 WeakPolarHBondContact CB-O 3.3Å; H255-A274 PolarHBondContact ND1-O 3.12Å; H255-R275 PolarHBondContact CE1-O 3.19Å; H255-R275 PolarHBondContact ND1-O 2.76Å; H255-R275 VanDerWaalsContact ND1-O 3.12Å; H255-L277 CarbonylContact C-O 3.55Å; H255-L277 VanDerWaalsContact CA-O 3.26Å; H255-L277 WeakPolarHBondContact CA-O 3.21Å
256R97.3Very high95.9Very high0 Ų024.1 Ų24.10%014%0.14CC..EExtended strand (participates in β ladder)trans-66.2151.2171.2-57-63.1-67.7-171.2-6.9111.5N248 R250 M273 A274 L277 E279 C284 F322N248-R256 PolarHBondContact O-NH2 3.38Å; N248-R256 VanDerWaalsContact OD1-CZ 3.25Å; N248-R256 PolarHBondContact OD1-NE 2.9Å; N248-R256 PolarHBondContact OD1-NH2 2.84Å; R250-R256 VanDerWaalsContact CA-NH1 3.29Å; R256-M273 VanDerWaalsContact O-CE 3.22Å; R256-M273 WeakPolarHBondContact O-CE 3.15Å; R256-A274 HydrophobicContact CB-CB 4.3Å; R256-A274 PolarHBondContact O-N 3.46Å; R256-L277 HydrophobicContact CB-CB 3.91Å; R256-L277 HydrophobicContact CB-CD1 4.24Å; R256-L277 HydrophobicContact CG-CB 3.52Å; R256-L277 HydrophobicContact CG-CD1 4.12Å; R256-L277 PolarHBondContact N-O 3.3Å; R256-E279 WeakPolarHBondContact CD-OE1 3.32Å; R256-E279 HydrophobicContact CG-CG 4.17Å; R256-E279 IonicContact CZ-OE1 3.98Å; R256-E279 IonicContact NE-OE1 3.08Å; R256-E279 IonicContact NH1-OE1 3.15Å; R256-E279 PolarHBondContact NH1-OE1 2.98Å; R256-C284 PolarHBondContact NH1-O 2.86Å; R256-F322 HydrophobicContact CG-CE1 4.28Å; R256-F322 HydrophobicContact CG-CZ 3.93Å
257C96.4Very high95.9Very high0 Ų029 Ų290%016%0.159CC..EExtended strand (participates in β ladder)trans-103.2128.5172.3-179.90000109.3A249 H251 P271 H272A249-C257 HydrophobicContact CB-CB 4.44Å; A249-C257 PolarHBondContact N-O 2.9Å; A249-C257 PolarHBondContact O-N 3.4Å; H251-C257 HydrophobicContact CB-CB 4.07Å; C257-P271 VanDerWaalsContact SG-CB 3.5Å; C257-H272 WeakPolarHBondContact CA-O 3.44Å
258E96.8Very high95.8Very high5 Ų529.8 Ų29.82%0.02316%0.163CC..EExtended strand (participates in β ladder)trans-119.5145.8-177.6-65.7177.5170.500111.1Y246 C247 N248 P271 H272 A274 L277 W348Y246-E258 HydrophobicContact CE2-CB 4.03Å; Y246-E258 HydrophobicContact CE2-CG 4.01Å; Y246-E258 WeakPolarHBondContact OH-CG 3.35Å; Y246-E258 PolarHBondContact OH-OE1 3.41Å; C247-E258 VanDerWaalsContact O-CA 3.31Å; C247-E258 WeakPolarHBondContact O-CA 3.41Å; N248-E258 PolarHBondContact ND2-OE1 3.43Å; E258-P271 CarbonylContact O-C 3.56Å; E258-P271 WeakPolarHBondContact O-CA 3.42Å; E258-H272 PolarHBondContact N-O 2.69Å; E258-H272 PolarHBondContact O-N 2.7Å; E258-H272 IonicContact OE2-NE2 3.2Å; E258-A274 HydrophobicContact CG-CB 3.86Å; E258-A274 WeakPolarHBondContact OE1-CB 3.42Å; E258-L277 WeakPolarHBondContact OE1-CD1 3.42Å; E258-W348 PolarHBondContact OE1-NE1 2.95Å
259A96.9Very high95.6Very high2 Ų233.2 Ų33.22%0.01718%0.181CC..EExtended strand (participates in β ladder)trans-151150172.500000111.3L224 C247 F268 P271L224-A259 HydrophobicContact CD2-CB 4Å; L224-A259 HydrophobicContact CG-CB 4.36Å; C247-A259 PolarHBondContact N-O 2.9Å; C247-A259 PolarHBondContact O-N 2.76Å; A259-F268 HydrophobicContact CB-CB 3.82Å; A259-F268 HydrophobicContact CB-CD1 4.03Å; A259-F268 HydrophobicContact CB-CG 4.25Å; A259-P271 HydrophobicContact CB-CB 4.1Å; A259-P271 HydrophobicContact CB-CG 4.11Å
260L96.8Very high95.4Very high34 Ų3441.9 Ų41.918%0.17822%0.219CC..EExtended strand (participates in β ladder)trans-108.8155175.5-70.8168.7000110.3I236 L245 Y246 F268 D269 L343I236-L260 HydrophobicContact CD1-CD2 3.9Å; L245-L260 CarbonylContact O-C 3.51Å; L245-L260 WeakPolarHBondContact O-CA 3.49Å; Y246-L260 HydrophobicContact CD2-CD2 3.88Å; Y246-L260 HydrophobicContact CG-CD2 4.39Å; L260-F268 CarbonylContact O-C 3.56Å; L260-F268 VanDerWaalsContact O-CA 3.29Å; L260-F268 WeakPolarHBondContact O-CA 3.31Å; L260-D269 PolarHBondContact O-N 2.81Å; L260-L343 HydrophobicContact CD1-CD2 4.17Å; L260-L343 HydrophobicContact CD2-CD2 4.35Å
261S97.3Very high95.2Very high0 Ų040.2 Ų40.20%021%0.214CC..EExtended strand (participates in β ladder)trans-137.9115.5177.7150.50000109.8L245 N263 S264 G265 Y267L245-S261 PolarHBondContact N-O 2.87Å; L245-S261 PolarHBondContact O-N 3.47Å; S261-N263 VanDerWaalsContact C-N 3.26Å; S261-N263 PolarHBondContact O-N 3.42Å; S261-N263 PolarHBondContact OG-N 3.37Å; S261-N263 PolarHBondContact OG-OD1 2.98Å; S261-S264 PolarHBondContact OG-N 2.8Å; S261-G265 WeakPolarHBondContact OG-CA 3.14Å; S261-G265 PolarHBondContact OG-N 2.89Å; S261-Y267 WeakPolarHBondContact CB-O 3.28Å; S261-Y267 PolarHBondContact OG-O 3.03Å
262E95.8Very high95.1Very high98 Ų9841.8 Ų41.846%0.45822%0.221SC..THydrogen-bonded Turntrans-78-4.2175.9-64.1-73.2176.700113.9H244H244-E262 IonicContact CE1-OE1 3.77Å; H244-E262 PolarHBondContact CE1-OE1 3.2Å; H244-E262 IonicContact CE1-OE2 3.77Å; H244-E262 PolarHBondContact CE1-OE2 2.97Å; H244-E262 IonicContact ND1-OE1 3.96Å; H244-E262 PolarHBondContact ND1-OE1 2.99Å; H244-E262 VanDerWaalsContact ND1-OE1 3.07Å; H244-E262 IonicContact ND1-OE2 3.24Å; H244-E262 PolarHBondContact ND1-OE2 2.99Å; H244-E262 VanDerWaalsContact ND1-OE2 3.14Å
263N95.4Very high95.3Very high42 Ų4241.1 Ų41.123%0.22522%0.215CC..THydrogen-bonded Turntrans-126.634.9-176.564.216.1000113.3R179 S261 G265 V266 Y267R179-N263 PolarHBondContact NH1-O 3.43Å; S261-N263 VanDerWaalsContact C-N 3.26Å; S261-N263 PolarHBondContact O-N 3.42Å; S261-N263 PolarHBondContact OG-N 3.37Å; S261-N263 PolarHBondContact OG-OD1 2.98Å; N263-G265 VanDerWaalsContact C-N 3.29Å; N263-G265 PolarHBondContact O-N 2.62Å; N263-V266 PolarHBondContact O-N 3.04Å; N263-V266 WeakPolarHBondContact OD1-CB 3.23Å; N263-V266 PolarHBondContact OD1-N 3.08Å; N263-Y267 WeakPolarHBondContact ND2-CD1 3.43Å; N263-Y267 WeakPolarHBondContact ND2-CE1 3.39Å; N263-Y267 PolarHBondContact OD1-N 2.81Å; N263-Y267 PolarHBondContact OD1-O 2.82Å
264S93.9Very high95.6Very high9 Ų939 Ų396%0.06319%0.193CC..THydrogen-bonded Turntrans5444.6173.3-54.70000112.9L175 N177 R179 I181 S261L175-S264 VanDerWaalsContact CD1-CB 3.5Å; N177-S264 PolarHBondContact ND2-OG 2.86Å; N177-S264 VanDerWaalsContact ND2-OG 3.08Å; R179-S264 VanDerWaalsContact CD-O 3.3Å; R179-S264 WeakPolarHBondContact CD-O 3.32Å; R179-S264 VanDerWaalsContact NH1-CB 3.28Å; R179-S264 PolarHBondContact NH1-O 2.89Å; I181-S264 WeakPolarHBondContact CD1-O 3.36Å; S261-S264 PolarHBondContact OG-N 2.8Å
265G93.4Very high95.5Very high0 Ų047.2 Ų47.20%022%0.215CC..THydrogen-bonded Turntrans94.9-0169.300000116.2S208 L245 S261 N263S208-G265 PolarHBondContact OG-O 2.94Å; L245-G265 VanDerWaalsContact CD2-CA 3.44Å; S261-G265 WeakPolarHBondContact OG-CA 3.14Å; S261-G265 PolarHBondContact OG-N 2.89Å; N263-G265 VanDerWaalsContact C-N 3.29Å; N263-G265 PolarHBondContact O-N 2.62Å
266V97.3Very high95.5Very high47 Ų4747.9 Ų47.929%0.28522%0.219SC..SBendtrans-66.2-40.7179.6178.20000111.2Y210 G221 K222 N263Y210-V266 HydrophobicContact CE1-CG2 4.29Å; Y210-V266 HydrophobicContact CE2-CG2 4.41Å; G221-V266 WeakPolarHBondContact CA-O 3.24Å; K222-V266 PolarHBondContact N-O 3.37Å; N263-V266 PolarHBondContact O-N 3.04Å; N263-V266 WeakPolarHBondContact OD1-CB 3.23Å; N263-V266 PolarHBondContact OD1-N 3.08Å
267Y96.9Very high95.4Very high109 Ų10947.9 Ų47.943%0.42722%0.219SC..  trans-145.5157.616672-104.7000110.3S261 N263S261-Y267 WeakPolarHBondContact CB-O 3.28Å; S261-Y267 PolarHBondContact OG-O 3.03Å; N263-Y267 WeakPolarHBondContact ND2-CD1 3.43Å; N263-Y267 WeakPolarHBondContact ND2-CE1 3.39Å; N263-Y267 PolarHBondContact OD1-N 2.81Å; N263-Y267 PolarHBondContact OD1-O 2.82Å
268F97.2Very high95.4Very high16 Ų1648.6 Ų48.67%0.0722%0.223CC..  trans-109.5146.6173-67.8-93.7000110.6L224 M233 L245 C247 A259 L260L224-F268 HydrophobicContact CD1-CB 4.04Å; L224-F268 HydrophobicContact CD1-CD2 3.56Å; L224-F268 HydrophobicContact CD1-CE2 4.2Å; L224-F268 HydrophobicContact CD1-CG 3.84Å; L224-F268 HydrophobicContact CG-CB 4.35Å; M233-F268 HydrophobicContact CE-CE2 4.06Å; M233-F268 HydrophobicContact CE-CZ 3.72Å; M233-F268 HydrophobicContact SD-CZ 3.85Å; L245-F268 HydrophobicContact CD2-CE1 4.26Å; L245-F268 HydrophobicContact CD2-CZ 3.82Å; L245-F268 HydrophobicContact CG-CE1 4.32Å; L245-F268 HydrophobicContact CG-CZ 4.34Å; C247-F268 HydrophobicContact CB-CD1 3.91Å; C247-F268 HydrophobicContact CB-CE1 3.4Å; C247-F268 HydrophobicContact CB-CZ 3.89Å; A259-F268 HydrophobicContact CB-CB 3.82Å; A259-F268 HydrophobicContact CB-CD1 4.03Å; A259-F268 HydrophobicContact CB-CG 4.25Å; L260-F268 CarbonylContact O-C 3.56Å; L260-F268 VanDerWaalsContact O-CA 3.29Å; L260-F268 WeakPolarHBondContact O-CA 3.31Å
269D94.6Very high95.3Very high73 Ų7348.5 Ų48.539%0.3922%0.223SC..  trans-64177.4171.9-70.3-24.2000111.5L260 P271L260-D269 PolarHBondContact O-N 2.81Å; D269-P271 WeakPolarHBondContact O-CD 3.47Å
270K94.4Very high95.1Very high181 Ų18148.6 Ų48.679%0.78722%0.223SC*.  trans-57.6114.8-176.8-174.8178.2179.2-179.50110.7
271P93.7Very high94.8Very high10 Ų1051.5 Ų51.57%0.06524%0.243CC..  trans-68.4142.8-177.3-19.932.7000112.2L224 K226 C257 E258 A259 D269L224-P271 HydrophobicContact CB-CG 4.04Å; L224-P271 HydrophobicContact CD2-CB 4.25Å; L224-P271 HydrophobicContact CD2-CG 3.93Å; L224-P271 HydrophobicContact CG-CG 3.88Å; K226-P271 HydrophobicContact CB-CB 4.06Å; K226-P271 HydrophobicContact CB-CG 4.14Å; C257-P271 VanDerWaalsContact SG-CB 3.5Å; E258-P271 CarbonylContact O-C 3.56Å; E258-P271 WeakPolarHBondContact O-CA 3.42Å; A259-P271 HydrophobicContact CB-CB 4.1Å; A259-P271 HydrophobicContact CB-CG 4.11Å; D269-P271 WeakPolarHBondContact O-CD 3.47Å
272H92.9Very high94.4Very high63 Ų6354.8 Ų54.829%0.29227%0.267SS..EExtended strand (participates in β ladder)trans-122.6167.4177.466.1-81.1000111.9C257 E258C257-H272 WeakPolarHBondContact CA-O 3.44Å; E258-H272 PolarHBondContact N-O 2.69Å; E258-H272 PolarHBondContact O-N 2.7Å; E258-H272 IonicContact OE2-NE2 3.2Å
273M94.8Very high94.3Very high46 Ų4650.1 Ų50.123%0.22725%0.245CC..EExtended strand (participates in β ladder)trans-94.3125.8178.1-61.9-51.1-52.700109.4K226 H251 H255 R256 R275K226-M273 HydrophobicContact CD-SD 4.41Å; K226-M273 PolarHBondContact NZ-SD 3.37Å; H251-M273 HydrophobicContact CB-CE 4.32Å; H251-M273 WeakPolarHBondContact ND1-CE 3.3Å; H255-M273 HydrophobicContact CB-CE 3.6Å; H255-M273 WeakPolarHBondContact O-CE 3.41Å; R256-M273 VanDerWaalsContact O-CE 3.22Å; R256-M273 WeakPolarHBondContact O-CE 3.15Å; M273-R275 PolarHBondContact O-N 3.29Å
274A94.5Very high94.4Very high0 Ų048.1 Ų48.10%023%0.234CC..EExtended strand (participates in β ladder)trans-80.2100.4175.400000109.8H255 R256 E258 E276 L277H255-A274 WeakPolarHBondContact CB-O 3.3Å; H255-A274 PolarHBondContact ND1-O 3.12Å; R256-A274 HydrophobicContact CB-CB 4.3Å; R256-A274 PolarHBondContact O-N 3.46Å; E258-A274 HydrophobicContact CG-CB 3.86Å; E258-A274 WeakPolarHBondContact OE1-CB 3.42Å; A274-E276 PolarHBondContact O-N 3.29Å; A274-L277 HydrophobicContact CB-CB 3.96Å; A274-L277 HydrophobicContact CB-CD1 4.08Å; A274-L277 HydrophobicContact CB-CG 3.98Å; A274-L277 PolarHBondContact O-N 2.92Å
275R93.6Very high94.6Very high198 Ų19847.8 Ų47.875%0.74723%0.231SC*.EExtended strand (participates in β ladder)trans-67.4-25.7-170.9-68.8-176.3174.5-177.6-0.3112.4H255 M273H255-R275 PolarHBondContact CE1-O 3.19Å; H255-R275 PolarHBondContact ND1-O 2.76Å; H255-R275 VanDerWaalsContact ND1-O 3.12Å; M273-R275 PolarHBondContact O-N 3.29Å
276E94.9Very high94.9Very high73 Ų7347.8 Ų47.834%0.34123%0.231SC..EExtended strand (participates in β ladder)trans-79.2-27.8-179.3-62.468.3-148.700111.6A274 V278 W348A274-E276 PolarHBondContact O-N 3.29Å; E276-V278 PolarHBondContact O-N 2.83Å; E276-W348 HydrophobicContact CB-CB 3.78Å; E276-W348 HydrophobicContact CG-CB 4.31Å
277L96.5Very high95Very high0 Ų045.5 Ų45.50%022%0.218CC..EExtended strand (participates in β ladder)trans-98.193.3-179.2-54-172.2000110.5N248 H255 R256 E258 A274 F322 Y337 W348N248-L277 VanDerWaalsContact ND2-CD1 3.35Å; N248-L277 WeakPolarHBondContact ND2-CD1 3.27Å; H255-L277 CarbonylContact C-O 3.55Å; H255-L277 VanDerWaalsContact CA-O 3.26Å; H255-L277 WeakPolarHBondContact CA-O 3.21Å; R256-L277 HydrophobicContact CB-CB 3.91Å; R256-L277 HydrophobicContact CB-CD1 4.24Å; R256-L277 HydrophobicContact CG-CB 3.52Å; R256-L277 HydrophobicContact CG-CD1 4.12Å; R256-L277 PolarHBondContact N-O 3.3Å; E258-L277 WeakPolarHBondContact OE1-CD1 3.42Å; A274-L277 HydrophobicContact CB-CB 3.96Å; A274-L277 HydrophobicContact CB-CD1 4.08Å; A274-L277 HydrophobicContact CB-CG 3.98Å; A274-L277 PolarHBondContact O-N 2.92Å; L277-F322 HydrophobicContact CB-CE1 4.28Å; L277-F322 HydrophobicContact CD1-CD1 3.78Å; L277-F322 HydrophobicContact CD1-CE1 3.84Å; L277-F322 HydrophobicContact CD1-CG 4.27Å; L277-F322 HydrophobicContact CD1-CZ 4.41Å; L277-F322 HydrophobicContact CD2-CD1 3.73Å; L277-F322 HydrophobicContact CD2-CE1 4.05Å; L277-F322 HydrophobicContact CG-CD1 4.29Å; L277-F322 HydrophobicContact CG-CE1 4.3Å; L277-Y337 HydrophobicContact CD2-CD1 3.46Å; L277-Y337 VanDerWaalsContact CD2-CD1 3.46Å; L277-Y337 HydrophobicContact CD2-CD2 4.19Å; L277-Y337 HydrophobicContact CD2-CE1 3.77Å; L277-Y337 HydrophobicContact CD2-CE2 4.47Å; L277-Y337 HydrophobicContact CD2-CG 3.69Å; L277-W348 HydrophobicContact CD1-CD2 4.16Å; L277-W348 HydrophobicContact CD1-CG 4.34Å; L277-W348 HydrophobicContact CD1-CZ2 4.2Å; L277-W348 HydrophobicContact CD2-CB 4.09Å; L277-W348 HydrophobicContact CD2-CD2 3.82Å; L277-W348 HydrophobicContact CD2-CE3 4.26Å; L277-W348 HydrophobicContact CD2-CG 3.74Å; L277-W348 HydrophobicContact CG-CD2 4.24Å; L277-W348 HydrophobicContact CG-CG 4.01Å
278V96.3Very high95Very high15 Ų1540.4 Ų40.49%0.09120%0.198CC..EExtended strand (participates in β ladder)trans-73.2152.3-176.7-60.20000112.5E276 H324 T326 K328E276-V278 PolarHBondContact O-N 2.83Å; V278-H324 PolarHBondContact O-CE1 2.77Å; V278-H324 VanDerWaalsContact O-CE1 3.26Å; V278-H324 PolarHBondContact O-ND1 2.9Å; V278-T326 WeakPolarHBondContact CG2-O 3.4Å; V278-K328 HydrophobicContact CB-CG 4.08Å; V278-K328 HydrophobicContact CG1-CD 4.48Å; V278-K328 HydrophobicContact CG1-CG 4.17Å; V278-K328 HydrophobicContact CG2-CG 4.3Å
279E95Very high95.1Very high3 Ų340.1 Ų40.11%0.01420%0.197CC..  trans-133.3142.8174.4-83-88.3-14500109.9G254 R256 G283 C284 H324G254-E279 CarbonylContact C-O 3.57Å; G254-E279 WeakPolarHBondContact CA-O 3.34Å; G254-E279 PolarHBondContact O-N 3.37Å; R256-E279 WeakPolarHBondContact CD-OE1 3.32Å; R256-E279 HydrophobicContact CG-CG 4.17Å; R256-E279 IonicContact CZ-OE1 3.98Å; R256-E279 IonicContact NE-OE1 3.08Å; R256-E279 IonicContact NH1-OE1 3.15Å; R256-E279 PolarHBondContact NH1-OE1 2.98Å; E279-G283 WeakPolarHBondContact OE2-CA 3.23Å; E279-C284 PolarHBondContact OE2-N 3.21Å; E279-H324 IonicContact OE1-NE2 2.66Å; E279-H324 IonicContact OE2-CE1 2.69Å; E279-H324 PolarHBondContact OE2-CE1 2.93Å; E279-H324 IonicContact OE2-NE2 2.77Å; E279-H324 PolarHBondContact OE2-NE2 2.81Å
280Q92.3Very high95.2Very high3 Ų338 Ų381%0.01419%0.192CC..  trans-74.2166.5169.776-78.71.100111.6S282 G283 C284 K328 R331Q280-S282 VanDerWaalsContact C-N 3.29Å; Q280-S282 PolarHBondContact O-N 3.1Å; Q280-S282 VanDerWaalsContact O-N 3.1Å; Q280-G283 PolarHBondContact NE2-O 2.82Å; Q280-G283 WeakPolarHBondContact O-CA 3.25Å; Q280-G283 PolarHBondContact O-N 3.1Å; Q280-C284 VanDerWaalsContact NE2-CB 3.34Å; Q280-C284 VanDerWaalsContact NE2-N 3.11Å; Q280-K328 WeakPolarHBondContact CA-O 3.48Å; Q280-R331 VanDerWaalsContact NE2-CG 3.35Å
281P89.8Confident95.4Very high95 Ų9529.6 Ų29.662%0.61716%0.156SC*.THydrogen-bonded Turntrans-56-36.4-170-29.336.5000115.4
282S88.4Confident95.4Very high70 Ų7032.5 Ų32.549%0.4918%0.175SC..THydrogen-bonded Turntrans-86.6-12176.156.30000113.5R250 Q280R250-S282 PolarHBondContact NE-O 3.32Å; R250-S282 PolarHBondContact NH2-O 2.58Å; Q280-S282 VanDerWaalsContact C-N 3.29Å; Q280-S282 PolarHBondContact O-N 3.1Å; Q280-S282 VanDerWaalsContact O-N 3.1Å
283G94.8Very high95.3Very high0 Ų030.4 Ų30.40%017%0.168CC..  trans69.8159-174.400000115.2R250 E279 Q280 R331R250-G283 PolarHBondContact NE-O 2.91Å; E279-G283 WeakPolarHBondContact OE2-CA 3.23Å; Q280-G283 PolarHBondContact NE2-O 2.82Å; Q280-G283 WeakPolarHBondContact O-CA 3.25Å; Q280-G283 PolarHBondContact O-N 3.1Å; G283-R331 PolarHBondContact O-NH2 2.66Å; G283-R331 VanDerWaalsContact O-NH2 3.14Å
284C97.8Very high94.9Very high0 Ų031 Ų310%018%0.176CC..  trans-122.8161.2172.5-146.90000110.9R250 R256 E279 Q280 H324 P325 R331R250-C284 WeakPolarHBondContact CB-O 3.38Å; R250-C284 WeakPolarHBondContact CD-O 3.48Å; R250-C284 VanDerWaalsContact CG-O 3.3Å; R250-C284 WeakPolarHBondContact CG-O 2.96Å; R256-C284 PolarHBondContact NH1-O 2.86Å; E279-C284 PolarHBondContact OE2-N 3.21Å; Q280-C284 VanDerWaalsContact NE2-CB 3.34Å; Q280-C284 VanDerWaalsContact NE2-N 3.11Å; C284-H324 WeakPolarHBondContact CB-NE2 3.45Å; C284-P325 HydrophobicContact CB-CG 4.42Å; C284-R331 PolarHBondContact SG-NE 3.2Å; C284-R331 VanDerWaalsContact SG-NE 3.38Å
285Q98.4Very high93.8Very high1 Ų139.7 Ų39.71%0.00522%0.216CC..  trans-71.5154.3156.7179.9-86.2-3.500108.6P169 E230 E232 H324 Y361 S362P169-Q285 HydrophobicContact CG-CG 4.15Å; E230-Q285 HydrophobicContact CB-CB 4.36Å; E230-Q285 HydrophobicContact CB-CG 4.41Å; E232-Q285 PolarHBondContact OE1-NE2 3.46Å; Q285-H324 PolarHBondContact O-CD2 3.24Å; Q285-Y361 HydrophobicContact CB-CD1 4.32Å; Q285-Y361 HydrophobicContact CB-CD2 3.33Å; Q285-Y361 HydrophobicContact CB-CE1 4.31Å; Q285-Y361 HydrophobicContact CB-CE2 3.32Å; Q285-Y361 HydrophobicContact CB-CG 3.84Å; Q285-Y361 HydrophobicContact CG-CD2 3.84Å; Q285-Y361 HydrophobicContact CG-CE2 4.07Å; Q285-S362 PolarHBondContact NE2-O 3.36Å; Q285-S362 PolarHBondContact OE1-O 2.93Å; Q285-S362 VanDerWaalsContact OE1-O 3.11Å
286G98.4Very high92Very high0 Ų037.1 Ų37.10%021%0.211CC..  trans-150.6158.9171.800000108.9M323G286-M323 CarbonylContact C-O 3.33Å; G286-M323 VanDerWaalsContact CA-O 3.31Å; G286-M323 WeakPolarHBondContact CA-O 3.23Å
287S98.8Very high89.4Confident0 Ų039.1 Ų39.10%023%0.228CC..EExtended strand (participates in β ladder)trans-112.1142.3-171.3175.80000112.5E232 F322 M323 S362 D363 L364E232-S287 VanDerWaalsContact CD-CA 3.44Å; E232-S287 WeakPolarHBondContact OE1-CA 3.46Å; E232-S287 WeakPolarHBondContact OE1-CB 3.29Å; E232-S287 PolarHBondContact OE1-OG 2.83Å; E232-S287 WeakPolarHBondContact OE2-CA 3.37Å; E232-S287 VanDerWaalsContact OE2-CB 3.23Å; E232-S287 WeakPolarHBondContact OE2-CB 3.3Å; E232-S287 PolarHBondContact OE2-OG 2.82Å; S287-F322 CarbonylContact O-C 3.59Å; S287-F322 VanDerWaalsContact O-CA 3.25Å; S287-F322 WeakPolarHBondContact O-CA 3.31Å; S287-F322 WeakPolarHBondContact O-CD2 3.38Å; S287-M323 PolarHBondContact N-O 2.86Å; S287-M323 PolarHBondContact O-N 2.8Å; S287-S362 WeakPolarHBondContact CB-O 3.4Å; S287-D363 PolarHBondContact OG-OD1 3.17Å; S287-L364 WeakPolarHBondContact OG-CB 3.44Å; S287-L364 PolarHBondContact OG-N 3.09Å
288V98.8Very high86.8Confident1 Ų143.1 Ų43.11%0.00625%0.254CS..EExtended strand (participates in β ladder)trans-133.6136.5176.364.60000111.5H171 E232 A234 Y246 N248 L320 L321 F322 W348H171-V288 PolarHBondContact CE1-O 3.39Å; E232-V288 HydrophobicContact CB-CG1 3.84Å; E232-V288 PolarHBondContact OE2-N 2.78Å; A234-V288 HydrophobicContact CB-CG1 4.38Å; A234-V288 HydrophobicContact CB-CG2 4.24Å; Y246-V288 HydrophobicContact CD1-CG1 4.42Å; Y246-V288 HydrophobicContact CD1-CG2 4.27Å; Y246-V288 HydrophobicContact CE1-CG1 4.26Å; Y246-V288 HydrophobicContact CE1-CG2 3.93Å; N248-V288 HydrophobicContact CB-CG1 4.13Å; V288-L320 HydrophobicContact CG2-CB 4.41Å; V288-L320 HydrophobicContact CG2-CD2 4.41Å; V288-L321 WeakPolarHBondContact CA-O 3.43Å; V288-F322 HydrophobicContact CB-CD2 4.2Å; V288-W348 HydrophobicContact CG2-CH2 4.47Å
289I98.6Very high83.9Confident11 Ų1148.3 Ų48.36%0.05628%0.281CS..EExtended strand (participates in β ladder)trans-129.3151.3171.750.4163.2000110.6H171 L320 L321 L364 F373H171-I289 VanDerWaalsContact CE1-CG2 3.41Å; H171-I289 WeakPolarHBondContact CE1-CG2 3.31Å; H171-I289 WeakPolarHBondContact NE2-CG2 3.39Å; I289-L320 WeakPolarHBondContact O-CA 3.37Å; I289-L321 HydrophobicContact CD1-CB 4.48Å; I289-L321 HydrophobicContact CG1-CB 4.11Å; I289-L321 PolarHBondContact N-O 3.02Å; I289-L321 PolarHBondContact O-N 3.36Å; I289-L364 HydrophobicContact CD1-CB 4.02Å; I289-L364 HydrophobicContact CG1-CB 3.97Å; I289-L364 HydrophobicContact CG1-CD1 4.03Å; I289-L364 HydrophobicContact CG2-CB 3.84Å; I289-F373 HydrophobicContact CD1-CD1 3.69Å; I289-F373 HydrophobicContact CD1-CE1 3.95Å
290G97.5Very high81.4Confident28 Ų2855.8 Ų55.829%0.28932%0.321SS..EExtended strand (participates in β ladder)trans-96.6141.8164.700000110.2W319G290-W319 WeakPolarHBondContact CA-O 3.45Å
291F96.7Very high79.1Confident4 Ų463 Ų632%0.01836%0.359CS..EExtended strand (participates in β ladder)trans-142.5153.7174.967.9-80.8000110.6A293 T318 W319 L321 L338 Y366 F373 L395F291-A293 PolarHBondContact O-N 3.11Å; F291-T318 WeakPolarHBondContact O-CA 3.33Å; F291-T318 WeakPolarHBondContact O-CG2 3.27Å; F291-W319 HydrophobicContact CD1-CB 4.38Å; F291-W319 WeakPolarHBondContact CD1-O 3.26Å; F291-W319 HydrophobicContact CE1-CB 3.74Å; F291-W319 HydrophobicContact CE2-CB 4.03Å; F291-W319 HydrophobicContact CE2-CE3 4.15Å; F291-W319 HydrophobicContact CZ-CB 3.56Å; F291-W319 AromaticContact CZ-CE3 3.99Å; F291-W319 HydrophobicContact CZ-CE3 3.99Å; F291-W319 HydrophobicContact CZ-CG 4.46Å; F291-W319 PolarHBondContact N-O 2.91Å; F291-W319 PolarHBondContact O-N 2.98Å; F291-L321 HydrophobicContact CD1-CB 4.24Å; F291-L321 HydrophobicContact CE1-CB 3.88Å; F291-L321 HydrophobicContact CE1-CD1 4.48Å; F291-L338 HydrophobicContact CE1-CD1 4.04Å; F291-L338 HydrophobicContact CZ-CD1 3.7Å; F291-Y366 HydrophobicContact CB-CD1 3.8Å; F291-Y366 HydrophobicContact CB-CD2 4.34Å; F291-Y366 HydrophobicContact CB-CE1 3.89Å; F291-Y366 HydrophobicContact CB-CE2 4.4Å; F291-Y366 HydrophobicContact CB-CG 4.03Å; F291-F373 HydrophobicContact CB-CE1 4.26Å; F291-F373 AromaticContact CD1-CE1 3.88Å; F291-F373 HydrophobicContact CD1-CE1 3.88Å; F291-F373 HydrophobicContact CD1-CZ 4.03Å; F291-F373 HydrophobicContact CD2-CE1 4.27Å; F291-F373 AromaticContact CD2-CZ 3.84Å; F291-F373 HydrophobicContact CD2-CZ 3.84Å; F291-F373 HydrophobicContact CE1-CE1 4.27Å; F291-F373 HydrophobicContact CE1-CZ 4.08Å; F291-F373 AromaticContact CE2-CZ 3.88Å; F291-F373 HydrophobicContact CE2-CZ 3.88Å; F291-F373 AromaticContact CG-CE1 3.87Å; F291-F373 HydrophobicContact CG-CE1 3.87Å; F291-F373 AromaticContact CG-CZ 3.91Å; F291-F373 HydrophobicContact CG-CZ 3.91Å; F291-F373 AromaticContact CZ-CZ 3.98Å; F291-F373 HydrophobicContact CZ-CZ 3.98Å; F291-L395 HydrophobicContact CE2-CD1 4.13Å; F291-L395 HydrophobicContact CE2-CD2 4.19Å; F291-L395 HydrophobicContact CZ-CD1 3.91Å
292P94.5Very high76.8Confident71 Ų7162.4 Ų62.446%0.46136%0.363SS..EExtended strand (participates in β ladder)trans-56.7132.1-180-23.834.7000111.5
293A91.2Very high74.4Confident19 Ų1967.7 Ų67.716%0.15738%0.38CS..PPolyproline II helixtrans-63.1132.9171.600000108.9F291 E295 Q317 W319F291-A293 PolarHBondContact O-N 3.11Å; A293-E295 PolarHBondContact O-N 3.36Å; A293-Q317 WeakPolarHBondContact CB-O 3.29Å; A293-Q317 PolarHBondContact N-O 2.92Å; A293-W319 HydrophobicContact CB-CD2 4.23Å; A293-W319 HydrophobicContact CB-CG 4.03Å
294P85.9Confident71.8Confident60 Ų6072.7 Ų72.739%0.3942%0.415SS..PPolyproline II helixtrans-56.5136.5175.2-24.233.1000111.2F296 W319 L395P294-F296 PolarHBondContact O-N 2.98Å; P294-W319 HydrophobicContact CG-CE3 4.46Å; P294-W319 HydrophobicContact CG-CH2 4.3Å; P294-W319 HydrophobicContact CG-CZ3 4.03Å; P294-L395 HydrophobicContact CG-CD2 3.55Å
295E72.2Confident68.7Low181 Ų18182.2 Ų82.285%0.84646%0.456SS*.PPolyproline II helixtrans-58.3121.5175-70.8-174.7174.500109.8A293 V297A293-E295 PolarHBondContact O-N 3.36Å; E295-V297 PolarHBondContact O-N 3.2Å; E295-V297 VanDerWaalsContact O-N 3.08Å
296F54.7Low66Low145 Ų14587.5 Ų87.564%0.63650%0.5SS*.  trans-74.898.9172.2-169-90.5000107.8P294 P298 L311P294-F296 PolarHBondContact O-N 2.98Å; F296-P298 HydrophobicContact CD1-CG 4.21Å; F296-P298 HydrophobicContact CE1-CB 4.26Å; F296-P298 HydrophobicContact CE1-CG 4.4Å; F296-P298 VanDerWaalsContact O-CD 3.24Å; F296-P298 WeakPolarHBondContact O-CD 3.36Å; F296-L311 HydrophobicContact CZ-CD2 4.11Å
297V41.3Very low62.8Low114 Ų11493 Ų9369%0.69154%0.537SS*.  trans-78.8110.2165.5-174.50000106.6E295 N299E295-V297 PolarHBondContact O-N 3.2Å; E295-V297 VanDerWaalsContact O-N 3.08Å; V297-N299 PolarHBondContact O-N 3Å; V297-N299 VanDerWaalsContact O-N 3.13Å
298P42.4Very low59.6Low84 Ų8497 Ų9755%0.54558%0.579SS.*  trans-61.9120.8171.7-11.827.6000106.9F296 D300F296-P298 HydrophobicContact CD1-CG 4.21Å; F296-P298 HydrophobicContact CE1-CB 4.26Å; F296-P298 HydrophobicContact CE1-CG 4.4Å; F296-P298 VanDerWaalsContact O-CD 3.24Å; F296-P298 WeakPolarHBondContact O-CD 3.36Å; P298-D300 PolarHBondContact O-N 2.99Å; P298-D300 VanDerWaalsContact O-N 3.13Å
299N35.2Very low56.5Low125 Ų125102.9 Ų102.967%0.66861%0.614SS**  trans-68.6111.7171.2-127.110.5000106.9V297 D301 A302V297-N299 PolarHBondContact O-N 3Å; V297-N299 VanDerWaalsContact O-N 3.13Å; N299-D301 PolarHBondContact O-N 3.37Å; N299-A302 PolarHBondContact O-N 3.01Å
300D42.1Very low53.5Low160 Ų160106.9 Ų106.986%0.85664%0.644SS**THydrogen-bonded Turntrans-59.1-9.9178.1-82.5-28.7000113.3P298P298-D300 PolarHBondContact O-N 2.99Å; P298-D300 VanDerWaalsContact O-N 3.13Å
301D42.9Very low50.7Low153 Ų153113 Ų11382%0.81867%0.669SS**THydrogen-bonded Turntrans-92.93.5179.9-70.2-33.7000115.1N299 E303N299-D301 PolarHBondContact O-N 3.37Å; D301-E303 PolarHBondContact O-N 2.94Å
302A43.2Very low48.3Very low84 Ų84119 Ų11969%0.69470%0.7SS**  trans-100.453.2-178.200000113.4N299 S304N299-A302 PolarHBondContact O-N 3.01Å; A302-S304 PolarHBondContact O-N 2.89Å
303E37.9Very low46.2Very low181 Ų181120.2 Ų120.285%0.84671%0.711SS**  trans-66.9116.4158.6-89.5-167.2157.200110D301D301-E303 PolarHBondContact O-N 2.94Å
304S40.2Very low44.8Very low104 Ų104121.8 Ų121.873%0.72772%0.719SS**  trans72.8107.4160.179.20000118.2A302A302-S304 PolarHBondContact O-N 2.89Å
305K32.7Very low44.3Very low201 Ų201122.2 Ų122.287%0.87472%0.718SS**  -171.4121.9105.3-98.3168.2-171.3178.50110.6C307K305-C307 PolarHBondContact O-N 3.07Å
306A41.1Very low44.9Very low112 Ų112113.6 Ų113.693%0.92668%0.678SS**  trans-51.7120.8178.200000112.9
307C32Very low46.7Very low116 Ų116111.5 Ų111.578%0.78467%0.67SS**  trans-143.886.4145.9-167.80000107.8K305 T309K305-C307 PolarHBondContact O-N 3.07Å; C307-T309 VanDerWaalsContact C-N 3.28Å; C307-T309 PolarHBondContact O-N 3.22Å
308G31.2Very low49.2Very low84 Ų84106.8 Ų106.887%0.86664%0.642SS**SBendtrans49.8-0.4139.300000124.1
309T33.4Very low51.8Low123 Ų123104.2 Ų104.276%0.75562%0.621SS**  trans-109.3107171.346.40000108.5C307 L311C307-T309 VanDerWaalsContact C-N 3.28Å; C307-T309 PolarHBondContact O-N 3.22Å; T309-L311 PolarHBondContact O-N 2.82Å; T309-L311 VanDerWaalsContact O-N 3.15Å
310S34.7Very low54.8Low96 Ų9698.3 Ų98.367%0.67159%0.589SS**  trans-49118.2178.7-153.40000110.5L312S310-L312 PolarHBondContact O-N 2.61Å; S310-L312 WeakPolarHBondContact OG-CG 3.2Å
311L40Very low57.4Low155 Ų15590.7 Ų90.781%0.81255%0.549SS*.  trans-72.765.4169.3-71.3163.6000108.7F296 T309F296-L311 HydrophobicContact CZ-CD2 4.11Å; T309-L311 PolarHBondContact O-N 2.82Å; T309-L311 VanDerWaalsContact O-N 3.15Å
312L44.9Very low60.1Low130 Ų13083.4 Ų83.468%0.68151%0.51SS*.  trans-82.3137.7174.7-70.5163.4000108.8S310S310-L312 PolarHBondContact O-N 2.61Å; S310-L312 WeakPolarHBondContact OG-CG 3.2Å
313S51.6Low62.7Low98 Ų9879.4 Ų79.469%0.68548%0.477SS*.  trans-42.6136.5162-177.70000109D315S313-D315 PolarHBondContact O-N 2.96Å
314P60.8Low65.6Low52 Ų5270.8 Ų70.834%0.33844%0.436SS..  trans-57.7127.9-178.223.8-32.2000109.3T316P314-T316 WeakPolarHBondContact CB-O 3.4Å; P314-T316 PolarHBondContact O-N 2.79Å
315D75.4Confident68.4Low68 Ų6865.8 Ų65.836%0.36440%0.402SS..SBendtrans-58.3-15.4179.9-69.3-31.3000112.5H239 S313 H344H239-D315 WeakPolarHBondContact CB-O 3.3Å; H239-D315 PolarHBondContact N-O 3.11Å; H239-D315 PolarHBondContact ND1-O 2.9Å; H239-D315 VanDerWaalsContact ND1-O 3.11Å; S313-D315 PolarHBondContact O-N 2.96Å; D315-H344 IonicContact OD2-CD2 3.51Å; D315-H344 IonicContact OD2-CE1 2.63Å; D315-H344 IonicContact OD2-NE2 3.39Å; D315-H344 PolarHBondContact OD2-NE2 3.16Å
316T84.3Confident71.4Confident1 Ų157.7 Ų57.71%0.00637%0.369CS..BIsolated β-bridgetrans-134.3148.4-179.863.60000112.1I236 I237 P314 T318 P342 L343I236-T316 HydrophobicContact CG2-CG2 3.86Å; I237-T316 CarbonylContact O-C 3.51Å; I237-T316 WeakPolarHBondContact O-CB 3.25Å; P314-T316 WeakPolarHBondContact CB-O 3.4Å; P314-T316 PolarHBondContact O-N 2.79Å; T316-T318 WeakPolarHBondContact CB-O 3.41Å; T316-T318 PolarHBondContact OG1-O 2.85Å; T316-P342 HydrophobicContact CG2-CG 4.11Å; T316-P342 WeakPolarHBondContact OG1-CD 3.13Å; T316-L343 HydrophobicContact CG2-CB 4.47Å; T316-L343 HydrophobicContact CG2-CD1 3.66Å; T316-L343 HydrophobicContact CG2-CG 3.69Å
317Q92.7Very high74.1Confident101 Ų10154.7 Ų54.747%0.47234%0.337SS..SBendtrans-81.6-8.9169.5-59.7176.63800111.9I237 D238 A293I237-Q317 HydrophobicContact CB-CB 4.32Å; I237-Q317 HydrophobicContact CG2-CB 4.27Å; I237-Q317 PolarHBondContact O-N 3.13Å; D238-Q317 PolarHBondContact O-NE2 3.12Å; D238-Q317 VanDerWaalsContact O-NE2 3.1Å; A293-Q317 WeakPolarHBondContact CB-O 3.29Å; A293-Q317 PolarHBondContact N-O 2.92Å
318T95.1Very high77.1Confident14 Ų1456 Ų569%0.08633%0.33CS..EExtended strand (participates in β ladder)trans-119.9134.8-178.6-51.30000110.8E235 I237 F291 T316 P342E235-T318 WeakPolarHBondContact O-CG2 3.31Å; I237-T318 PolarHBondContact N-OG1 2.83Å; I237-T318 PolarHBondContact O-N 3.13Å; F291-T318 WeakPolarHBondContact O-CA 3.33Å; F291-T318 WeakPolarHBondContact O-CG2 3.27Å; T316-T318 WeakPolarHBondContact CB-O 3.41Å; T316-T318 PolarHBondContact OG1-O 2.85Å; T318-P342 WeakPolarHBondContact O-CG 3.32Å
319W95.9Very high80Confident31 Ų3156.4 Ų56.412%0.11732%0.319CS..EExtended strand (participates in β ladder)trans-102.3157.8165.4-71.30.6000110.1G290 F291 A293 P294 L338 R340 L395G290-W319 WeakPolarHBondContact CA-O 3.45Å; F291-W319 HydrophobicContact CD1-CB 4.38Å; F291-W319 WeakPolarHBondContact CD1-O 3.26Å; F291-W319 HydrophobicContact CE1-CB 3.74Å; F291-W319 HydrophobicContact CE2-CB 4.03Å; F291-W319 HydrophobicContact CE2-CE3 4.15Å; F291-W319 HydrophobicContact CZ-CB 3.56Å; F291-W319 AromaticContact CZ-CE3 3.99Å; F291-W319 HydrophobicContact CZ-CE3 3.99Å; F291-W319 HydrophobicContact CZ-CG 4.46Å; F291-W319 PolarHBondContact N-O 2.91Å; F291-W319 PolarHBondContact O-N 2.98Å; A293-W319 HydrophobicContact CB-CD2 4.23Å; A293-W319 HydrophobicContact CB-CG 4.03Å; P294-W319 HydrophobicContact CG-CE3 4.46Å; P294-W319 HydrophobicContact CG-CH2 4.3Å; P294-W319 HydrophobicContact CG-CZ3 4.03Å; W319-L338 HydrophobicContact CB-CD1 4.46Å; W319-L338 HydrophobicContact CE3-CD1 4.02Å; W319-L338 HydrophobicContact CZ3-CD2 4.49Å; W319-R340 HydrophobicContact CD2-CB 4.08Å; W319-R340 HydrophobicContact CD2-CG 3.82Å; W319-R340 HydrophobicContact CE3-CG 3.92Å; W319-R340 HydrophobicContact CG-CB 4.42Å; W319-R340 HydrophobicContact CH2-CG 3.91Å; W319-R340 HydrophobicContact CZ2-CB 4Å; W319-R340 HydrophobicContact CZ2-CG 3.81Å; W319-R340 HydrophobicContact CZ3-CG 3.95Å; W319-R340 PolarHBondContact NE1-O 3.33Å; W319-L395 HydrophobicContact CZ3-CD2 4.19Å
320L97.7Very high83Confident0 Ų053.6 Ų53.60%030%0.3CS..EExtended strand (participates in β ladder)trans-110.4143.8175.4-62.4-179.3000111.5A234 I236 Y246 V288 I289 N339 P342 W348A234-L320 HydrophobicContact CB-CD2 3.73Å; I236-L320 HydrophobicContact CD1-CD1 4.11Å; I236-L320 HydrophobicContact CG1-CD1 4.32Å; I236-L320 HydrophobicContact CG1-CD2 3.99Å; I236-L320 HydrophobicContact CG1-CG 4.28Å; Y246-L320 HydrophobicContact CD1-CD1 3.59Å; Y246-L320 HydrophobicContact CD2-CD1 4.18Å; Y246-L320 HydrophobicContact CE1-CD1 3.72Å; Y246-L320 HydrophobicContact CE2-CD1 4.31Å; Y246-L320 HydrophobicContact CG-CD1 3.81Å; V288-L320 HydrophobicContact CG2-CB 4.41Å; V288-L320 HydrophobicContact CG2-CD2 4.41Å; I289-L320 WeakPolarHBondContact O-CA 3.37Å; L320-N339 HydrophobicContact CB-CB 4.28Å; L320-N339 PolarHBondContact N-O 2.79Å; L320-N339 PolarHBondContact O-N 2.8Å; L320-P342 HydrophobicContact CB-CB 4.39Å; L320-P342 HydrophobicContact CD1-CB 3.49Å; L320-P342 VanDerWaalsContact CD1-CB 3.49Å; L320-P342 HydrophobicContact CG-CB 3.57Å; L320-P342 HydrophobicContact CG-CG 4.19Å; L320-W348 HydrophobicContact CB-CH2 3.73Å; L320-W348 HydrophobicContact CB-CZ2 4.37Å; L320-W348 HydrophobicContact CB-CZ3 4.41Å; L320-W348 HydrophobicContact CD1-CH2 4.43Å; L320-W348 HydrophobicContact CD1-CZ2 4.3Å
321L98.1Very high86Confident0 Ų051.2 Ų51.20%028%0.276CS..EExtended strand (participates in β ladder)trans-122.4129.9170.5-164.2143.7000108.7V288 I289 F291 V336 Y337 L364 F373 F393 V398V288-L321 WeakPolarHBondContact CA-O 3.43Å; I289-L321 HydrophobicContact CD1-CB 4.48Å; I289-L321 HydrophobicContact CG1-CB 4.11Å; I289-L321 PolarHBondContact N-O 3.02Å; I289-L321 PolarHBondContact O-N 3.36Å; F291-L321 HydrophobicContact CD1-CB 4.24Å; F291-L321 HydrophobicContact CE1-CB 3.88Å; F291-L321 HydrophobicContact CE1-CD1 4.48Å; L321-V336 HydrophobicContact CD1-CG1 3.82Å; L321-V336 HydrophobicContact CD2-CG1 3.39Å; L321-V336 HydrophobicContact CG-CG1 3.54Å; L321-Y337 WeakPolarHBondContact CA-O 3.07Å; L321-L364 HydrophobicContact CD2-CD1 3.46Å; L321-L364 VanDerWaalsContact CD2-CD1 3.46Å; L321-L364 HydrophobicContact CD2-CD2 3.71Å; L321-L364 HydrophobicContact CD2-CG 4.25Å; L321-F373 HydrophobicContact CD1-CD1 3.99Å; L321-F373 HydrophobicContact CD1-CD2 4.1Å; L321-F373 HydrophobicContact CD1-CE1 3.86Å; L321-F373 HydrophobicContact CD1-CE2 3.97Å; L321-F373 HydrophobicContact CD1-CG 4.1Å; L321-F373 HydrophobicContact CD1-CZ 3.86Å; L321-F393 HydrophobicContact CD1-CE2 4.17Å; L321-F393 HydrophobicContact CD2-CE2 4.36Å; L321-F393 HydrophobicContact CD2-CZ 4.24Å; L321-V398 HydrophobicContact CD1-CG2 4.31Å
322F98.6Very high88.7Confident0 Ų048 Ų480%025%0.253CS..EExtended strand (participates in β ladder)trans-124.3135.2-179.2172.1-108.5000110.7N248 R256 L277 S287 V288 H324 V336 Y337 W348N248-F322 VanDerWaalsContact OD1-CE2 3.28Å; N248-F322 WeakPolarHBondContact OD1-CE2 3.32Å; R256-F322 HydrophobicContact CG-CE1 4.28Å; R256-F322 HydrophobicContact CG-CZ 3.93Å; L277-F322 HydrophobicContact CB-CE1 4.28Å; L277-F322 HydrophobicContact CD1-CD1 3.78Å; L277-F322 HydrophobicContact CD1-CE1 3.84Å; L277-F322 HydrophobicContact CD1-CG 4.27Å; L277-F322 HydrophobicContact CD1-CZ 4.41Å; L277-F322 HydrophobicContact CD2-CD1 3.73Å; L277-F322 HydrophobicContact CD2-CE1 4.05Å; L277-F322 HydrophobicContact CG-CD1 4.29Å; L277-F322 HydrophobicContact CG-CE1 4.3Å; S287-F322 CarbonylContact O-C 3.59Å; S287-F322 VanDerWaalsContact O-CA 3.25Å; S287-F322 WeakPolarHBondContact O-CA 3.31Å; S287-F322 WeakPolarHBondContact O-CD2 3.38Å; V288-F322 HydrophobicContact CB-CD2 4.2Å; F322-H324 HydrophobicContact CD1-CB 4.12Å; F322-H324 HydrophobicContact CE1-CB 3.27Å; F322-H324 AromaticContact CE1-CG 3.9Å; F322-H324 HydrophobicContact CE2-CB 4.23Å; F322-H324 HydrophobicContact CZ-CB 3.34Å; F322-H324 AromaticContact CZ-CD2 3.96Å; F322-H324 AromaticContact CZ-CG 3.73Å; F322-V336 CarbonylContact O-C 3.54Å; F322-V336 WeakPolarHBondContact O-CA 3.4Å; F322-Y337 AromaticContact CD1-CD2 3.66Å; F322-Y337 HydrophobicContact CD1-CD2 3.66Å; F322-Y337 HydrophobicContact CD1-CE2 4.18Å; F322-Y337 HydrophobicContact CD1-CG 4.19Å; F322-Y337 HydrophobicContact CE1-CD2 4.28Å; F322-Y337 HydrophobicContact CE1-CE2 4.34Å; F322-Y337 PolarHBondContact N-O 3.23Å; F322-Y337 PolarHBondContact O-N 3.08Å; F322-W348 HydrophobicContact CB-CE3 4.32Å; F322-W348 HydrophobicContact CB-CH2 3.37Å; F322-W348 HydrophobicContact CB-CZ2 4.15Å; F322-W348 HydrophobicContact CB-CZ3 3.47Å; F322-W348 VanDerWaalsContact CB-CZ3 3.47Å; F322-W348 HydrophobicContact CG-CH2 4.44Å
323M98.5Very high91.2Very high0 Ų043.8 Ų43.80%023%0.231CC..EExtended strand (participates in β ladder)trans-121.7125.4-179.5-179.3173.6168.800110.6G286 S287 M334 G335 V336 I354 S362 L364 C375 M377G286-M323 CarbonylContact C-O 3.33Å; G286-M323 VanDerWaalsContact CA-O 3.31Å; G286-M323 WeakPolarHBondContact CA-O 3.23Å; S287-M323 PolarHBondContact N-O 2.86Å; S287-M323 PolarHBondContact O-N 2.8Å; M323-M334 HydrophobicContact CE-CE 4.07Å; M323-M334 HydrophobicContact CE-CG 3.32Å; M323-M334 HydrophobicContact CE-SD 3.74Å; M323-M334 HydrophobicContact CG-CG 3.99Å; M323-M334 HydrophobicContact CG-SD 3.5Å; M323-M334 WeakPolarHBondContact CG-SD 3.39Å; M323-M334 HydrophobicContact SD-CG 4.45Å; M323-M334 HydrophobicContact SD-SD 4.49Å; M323-G335 WeakPolarHBondContact CA-O 3.43Å; M323-V336 HydrophobicContact CG-CG2 4.45Å; M323-I354 HydrophobicContact CE-CD1 3.74Å; M323-I354 HydrophobicContact SD-CD1 4.06Å; M323-S362 PolarHBondContact O-OG 2.91Å; M323-L364 HydrophobicContact CB-CD1 3.67Å; M323-L364 HydrophobicContact CB-CD2 4.19Å; M323-L364 HydrophobicContact CB-CG 3.94Å; M323-L364 HydrophobicContact SD-CD2 3.92Å; M323-L364 HydrophobicContact SD-CG 4.26Å; M323-C375 HydrophobicContact CE-CB 3.89Å; M323-C375 VanDerWaalsContact CE-SG 3.59Å; M323-C375 HydrophobicContact SD-CB 3.47Å; M323-C375 WeakPolarHBondContact SD-CB 3.4Å; M323-M377 HydrophobicContact CE-CB 3.77Å; M323-M377 HydrophobicContact CE-CG 4.39Å; M323-M377 HydrophobicContact CE-SD 4.24Å
324H98.6Very high93.4Very high0 Ų039.1 Ų39.10%020%0.198CC..EExtended strand (participates in β ladder)trans-165.6152.6-175-175.4-93.6000111.9V278 E279 C284 Q285 F322 G335V278-H324 PolarHBondContact O-CE1 2.77Å; V278-H324 VanDerWaalsContact O-CE1 3.26Å; V278-H324 PolarHBondContact O-ND1 2.9Å; E279-H324 IonicContact OE1-NE2 2.66Å; E279-H324 IonicContact OE2-CE1 2.69Å; E279-H324 PolarHBondContact OE2-CE1 2.93Å; E279-H324 IonicContact OE2-NE2 2.77Å; E279-H324 PolarHBondContact OE2-NE2 2.81Å; C284-H324 WeakPolarHBondContact CB-NE2 3.45Å; Q285-H324 PolarHBondContact O-CD2 3.24Å; F322-H324 HydrophobicContact CD1-CB 4.12Å; F322-H324 HydrophobicContact CE1-CB 3.27Å; F322-H324 AromaticContact CE1-CG 3.9Å; F322-H324 HydrophobicContact CE2-CB 4.23Å; F322-H324 HydrophobicContact CZ-CB 3.34Å; F322-H324 AromaticContact CZ-CD2 3.96Å; F322-H324 AromaticContact CZ-CG 3.73Å; H324-G335 PolarHBondContact N-O 2.73Å; H324-G335 PolarHBondContact O-N 2.9Å
325P98.4Very high95.2Very high0 Ų036.6 Ų36.60%018%0.182CC..EExtended strand (participates in β ladder)trans-52138.5167.9-2937.8000113C284 M334 S359C284-P325 HydrophobicContact CB-CG 4.42Å; P325-M334 HydrophobicContact CG-CE 4.41Å; P325-S359 WeakPolarHBondContact CG-O 3.38Å
326T97.4Very high96.2Very high30 Ų3033.4 Ų33.418%0.18417%0.165CC..  trans-103.4-8.4-172.8610000113.8V278 R332 D333 Y337 P351 I353V278-T326 WeakPolarHBondContact CG2-O 3.4Å; T326-R332 PolarHBondContact N-O 2.89Å; T326-R332 VanDerWaalsContact N-O 3.08Å; T326-D333 WeakPolarHBondContact CB-O 3.18Å; T326-D333 WeakPolarHBondContact CG2-O 3.38Å; T326-D333 PolarHBondContact N-O 2.93Å; T326-D333 WeakPolarHBondContact OG1-CB 3.23Å; T326-D333 PolarHBondContact OG1-O 2.69Å; T326-Y337 HydrophobicContact CG2-CE2 4.07Å; T326-Y337 WeakPolarHBondContact CG2-OH 3.25Å; T326-P351 HydrophobicContact CG2-CB 3.77Å; T326-P351 HydrophobicContact CG2-CG 3.7Å; T326-I353 HydrophobicContact CG2-CD1 3.66Å; T326-I353 VanDerWaalsContact OG1-CD1 3.25Å; T326-I353 WeakPolarHBondContact OG1-CD1 3.35Å
327N96.1Very high96.9Very high49 Ų4933.6 Ų33.626%0.26217%0.166SC..  trans-79.6136.2177.7-165.6-54.2000111.5S329 D330 R332N327-S329 VanDerWaalsContact C-N 3.31Å; N327-S329 PolarHBondContact O-N 3.34Å; N327-S329 WeakPolarHBondContact OD1-CB 3.47Å; N327-S329 PolarHBondContact OD1-N 2.97Å; N327-D330 WeakPolarHBondContact CB-O 3.37Å; N327-D330 PolarHBondContact ND2-OD1 3.03Å; N327-D330 PolarHBondContact OD1-OD1 3.22Å; N327-R332 HydrophobicContact CB-CB 4.1Å; N327-R332 PolarHBondContact N-O 2.75Å
328K94.9Very high97.1Very high144 Ų14428.9 Ų28.963%0.62614%0.144SC*.SBendtrans-78.2-13-178.5-66.2-177.5176.7-178.80114.1V278 Q280V278-K328 HydrophobicContact CB-CG 4.08Å; V278-K328 HydrophobicContact CG1-CD 4.48Å; V278-K328 HydrophobicContact CG1-CG 4.17Å; V278-K328 HydrophobicContact CG2-CG 4.3Å; Q280-K328 WeakPolarHBondContact CA-O 3.48Å
329S94Very high97.1Very high93 Ų9328.3 Ų28.365%0.6514%0.14SC*.SBendtrans-108.2-36.3-171.7-60.30000112N327N327-S329 VanDerWaalsContact C-N 3.31Å; N327-S329 PolarHBondContact O-N 3.34Å; N327-S329 WeakPolarHBondContact OD1-CB 3.47Å; N327-S329 PolarHBondContact OD1-N 2.97Å
330D95.1Very high97Very high64 Ų6430.6 Ų30.634%0.34215%0.149SC..SBendtrans-149.1170-173.257.11.6000113.1N327 R332N327-D330 WeakPolarHBondContact CB-O 3.37Å; N327-D330 PolarHBondContact ND2-OD1 3.03Å; N327-D330 PolarHBondContact OD1-OD1 3.22Å; D330-R332 VanDerWaalsContact C-N 3.33Å; D330-R332 HydrophobicContact CB-CG 4.33Å; D330-R332 PolarHBondContact O-N 2.75Å; D330-R332 WeakPolarHBondContact OD1-CD 3.11Å; D330-R332 WeakPolarHBondContact OD1-CG 3.5Å; D330-R332 WeakPolarHBondContact OD2-CD 3.29Å
331R97.4Very high96.7Very high45 Ų4532.4 Ų32.417%0.1716%0.162CC..SBendtrans-77.380-177.7-80.6-175-177.8176.6-1.5111Q280 G283 C284 S359Q280-R331 VanDerWaalsContact NE2-CG 3.35Å; G283-R331 PolarHBondContact O-NH2 2.66Å; G283-R331 VanDerWaalsContact O-NH2 3.14Å; C284-R331 PolarHBondContact SG-NE 3.2Å; C284-R331 VanDerWaalsContact SG-NE 3.38Å; R331-S359 CarbonylContact C-O 3.58Å; R331-S359 WeakPolarHBondContact CA-O 3.48Å; R331-S359 VanDerWaalsContact CB-O 3.23Å; R331-S359 WeakPolarHBondContact CB-O 3.29Å; R331-S359 PolarHBondContact O-N 3.45Å; R331-S359 VanDerWaalsContact O-O 3.06Å
332R97.4Very high96.5Very high89 Ų8932.7 Ų32.734%0.33616%0.164SC..EExtended strand (participates in β ladder)trans-146.3158.8-174.1-55.1-175.573.11042.7113.1T326 N327 D330 G357T326-R332 PolarHBondContact N-O 2.89Å; T326-R332 VanDerWaalsContact N-O 3.08Å; N327-R332 HydrophobicContact CB-CB 4.1Å; N327-R332 PolarHBondContact N-O 2.75Å; D330-R332 VanDerWaalsContact C-N 3.33Å; D330-R332 HydrophobicContact CB-CG 4.33Å; D330-R332 PolarHBondContact O-N 2.75Å; D330-R332 WeakPolarHBondContact OD1-CD 3.11Å; D330-R332 WeakPolarHBondContact OD1-CG 3.5Å; D330-R332 WeakPolarHBondContact OD2-CD 3.29Å; R332-G357 CarbonylContact C-O 3.57Å; R332-G357 WeakPolarHBondContact CA-O 3.37Å; R332-G357 WeakPolarHBondContact CB-O 3.44Å
333D97.3Very high96.1Very high40 Ų4035.2 Ų35.221%0.21418%0.177CC..EExtended strand (participates in β ladder)trans5880.4173.8-57-40000110.9T326 G335 I353 H355 R356 G357T326-D333 WeakPolarHBondContact CB-O 3.18Å; T326-D333 WeakPolarHBondContact CG2-O 3.38Å; T326-D333 PolarHBondContact N-O 2.93Å; T326-D333 WeakPolarHBondContact OG1-CB 3.23Å; T326-D333 PolarHBondContact OG1-O 2.69Å; D333-G335 PolarHBondContact O-N 3.48Å; D333-I353 HydrophobicContact CB-CD1 4.31Å; D333-H355 CarbonylContact C-O 3.54Å; D333-H355 WeakPolarHBondContact CA-O 3.22Å; D333-R356 WeakPolarHBondContact OD1-CA 3.28Å; D333-G357 PolarHBondContact N-O 2.69Å; D333-G357 PolarHBondContact OD1-N 3.37Å
334M98.1Very high95.4Very high0 Ų039.6 Ų39.60%020%0.197CC..EExtended strand (participates in β ladder)trans-63.3118.9179.3-171.956.481.800110.5M323 P325 I354 H355 S359 G360 M377M323-M334 HydrophobicContact CE-CE 4.07Å; M323-M334 HydrophobicContact CE-CG 3.32Å; M323-M334 HydrophobicContact CE-SD 3.74Å; M323-M334 HydrophobicContact CG-CG 3.99Å; M323-M334 HydrophobicContact CG-SD 3.5Å; M323-M334 WeakPolarHBondContact CG-SD 3.39Å; M323-M334 HydrophobicContact SD-CG 4.45Å; M323-M334 HydrophobicContact SD-SD 4.49Å; P325-M334 HydrophobicContact CG-CE 4.41Å; M334-I354 HydrophobicContact CB-CG1 4.44Å; M334-I354 HydrophobicContact CG-CD1 4.29Å; M334-I354 HydrophobicContact CG-CG1 4.15Å; M334-I354 WeakPolarHBondContact O-CG1 3.46Å; M334-I354 PolarHBondContact O-N 2.99Å; M334-H355 HydrophobicContact CB-CB 4.11Å; M334-H355 PolarHBondContact N-O 2.78Å; M334-H355 PolarHBondContact O-N 2.82Å; M334-S359 PolarHBondContact N-OG 2.88Å; M334-G360 VanDerWaalsContact CE-O 3.28Å; M334-G360 WeakPolarHBondContact CE-O 3.43Å; M334-M377 HydrophobicContact CB-SD 4.1Å; M334-M377 HydrophobicContact CE-CB 3.99Å; M334-M377 HydrophobicContact CG-SD 4.02Å
335G97.7Very high94.1Very high0 Ų043.4 Ų43.40%022%0.224CC..EExtended strand (participates in β ladder)trans-118.8150.3-178.400000112.6M323 H324 D333 R352M323-G335 WeakPolarHBondContact CA-O 3.43Å; H324-G335 PolarHBondContact N-O 2.73Å; H324-G335 PolarHBondContact O-N 2.9Å; D333-G335 PolarHBondContact O-N 3.48Å; G335-R352 CarbonylContact C-O 3.53Å; G335-R352 VanDerWaalsContact CA-O 3.29Å; G335-R352 WeakPolarHBondContact CA-O 3.29Å
336V98.1Very high92.6Very high0 Ų047.3 Ų47.30%025%0.251CS..EExtended strand (participates in β ladder)trans-110.5122.8173177.20000108.8L321 F322 M323 P351 R352 I354 F393 V398L321-V336 HydrophobicContact CD1-CG1 3.82Å; L321-V336 HydrophobicContact CD2-CG1 3.39Å; L321-V336 HydrophobicContact CG-CG1 3.54Å; F322-V336 CarbonylContact O-C 3.54Å; F322-V336 WeakPolarHBondContact O-CA 3.4Å; M323-V336 HydrophobicContact CG-CG2 4.45Å; V336-P351 CarbonylContact O-C 3.59Å; V336-P351 VanDerWaalsContact O-CA 3.29Å; V336-P351 WeakPolarHBondContact O-CA 3.25Å; V336-R352 PolarHBondContact N-O 2.85Å; V336-R352 PolarHBondContact O-N 3.19Å; V336-I354 HydrophobicContact CG2-CD1 3.59Å; V336-I354 HydrophobicContact CG2-CG1 4Å; V336-I354 HydrophobicContact CG2-CG2 3.88Å; V336-F393 HydrophobicContact CG1-CE2 4.12Å; V336-F393 HydrophobicContact CG1-CZ 4.33Å; V336-F393 HydrophobicContact CG2-CE1 4.3Å; V336-F393 HydrophobicContact CG2-CE2 4.18Å; V336-F393 HydrophobicContact CG2-CZ 3.78Å; V336-V398 HydrophobicContact CB-CG2 4.45Å; V336-V398 HydrophobicContact CG1-CG1 3.98Å; V336-V398 HydrophobicContact CG1-CG2 3.8Å
337Y97.7Very high92.1Very high5 Ų546.3 Ų46.32%0.0225%0.247CC..EExtended strand (participates in β ladder)trans-104.8143.1177.4-58.9-106.9000109L277 L321 F322 T326 D349 P351L277-Y337 HydrophobicContact CD2-CD1 3.46Å; L277-Y337 VanDerWaalsContact CD2-CD1 3.46Å; L277-Y337 HydrophobicContact CD2-CD2 4.19Å; L277-Y337 HydrophobicContact CD2-CE1 3.77Å; L277-Y337 HydrophobicContact CD2-CE2 4.47Å; L277-Y337 HydrophobicContact CD2-CG 3.69Å; L321-Y337 WeakPolarHBondContact CA-O 3.07Å; F322-Y337 AromaticContact CD1-CD2 3.66Å; F322-Y337 HydrophobicContact CD1-CD2 3.66Å; F322-Y337 HydrophobicContact CD1-CE2 4.18Å; F322-Y337 HydrophobicContact CD1-CG 4.19Å; F322-Y337 HydrophobicContact CE1-CD2 4.28Å; F322-Y337 HydrophobicContact CE1-CE2 4.34Å; F322-Y337 PolarHBondContact N-O 3.23Å; F322-Y337 PolarHBondContact O-N 3.08Å; T326-Y337 HydrophobicContact CG2-CE2 4.07Å; T326-Y337 WeakPolarHBondContact CG2-OH 3.25Å; Y337-D349 WeakPolarHBondContact CD1-O 3.14Å; Y337-P351 HydrophobicContact CD1-CB 3.81Å; Y337-P351 HydrophobicContact CD1-CG 4.2Å; Y337-P351 HydrophobicContact CD2-CB 3.93Å; Y337-P351 HydrophobicContact CE1-CB 3.6Å; Y337-P351 VanDerWaalsContact CE1-CD 3.5Å; Y337-P351 HydrophobicContact CE1-CG 3.57Å; Y337-P351 HydrophobicContact CE2-CB 3.71Å; Y337-P351 HydrophobicContact CE2-CG 4.29Å; Y337-P351 HydrophobicContact CG-CB 3.98Å
338L97.3Very high92Very high2 Ų244.7 Ų44.71%0.0124%0.237CC..EExtended strand (participates in β ladder)trans-117135.7177.1175.860.2000109.2F291 W319 R340 D349 L395 V398 M399F291-L338 HydrophobicContact CE1-CD1 4.04Å; F291-L338 HydrophobicContact CZ-CD1 3.7Å; W319-L338 HydrophobicContact CB-CD1 4.46Å; W319-L338 HydrophobicContact CE3-CD1 4.02Å; W319-L338 HydrophobicContact CZ3-CD2 4.49Å; L338-R340 HydrophobicContact CD2-CG 4.34Å; L338-R340 VanDerWaalsContact CD2-NH2 3.31Å; L338-R340 HydrophobicContact CG-CG 4.2Å; L338-D349 WeakPolarHBondContact O-CB 3.25Å; L338-D349 PolarHBondContact O-N 2.91Å; L338-L395 HydrophobicContact CD1-CD1 4.26Å; L338-L395 HydrophobicContact CD2-CD1 4.06Å; L338-V398 HydrophobicContact CB-CG1 4.07Å; L338-M399 HydrophobicContact CD2-CG 3.92Å
339N95.8Very high91.9Very high3 Ų340.6 Ų40.62%0.01622%0.222CC..EExtended strand (participates in β ladder)trans-126114172-174.7-20.4000110L320 S341 P342 G347 W348L320-N339 HydrophobicContact CB-CB 4.28Å; L320-N339 PolarHBondContact N-O 2.79Å; L320-N339 PolarHBondContact O-N 2.8Å; N339-S341 PolarHBondContact OD1-N 3.38Å; N339-S341 PolarHBondContact OD1-O 3.47Å; N339-P342 WeakPolarHBondContact OD1-CA 3.3Å; N339-G347 WeakPolarHBondContact CA-O 3.3Å; N339-G347 VanDerWaalsContact CG-C 3.44Å; N339-G347 WeakPolarHBondContact OD1-CA 3.45Å; N339-G347 PolarHBondContact OD1-O 2.57Å; N339-W348 HydrophobicContact CB-CD2 3.67Å; N339-W348 HydrophobicContact CB-CE3 3.51Å; N339-W348 HydrophobicContact CB-CG 4.31Å; N339-W348 HydrophobicContact CB-CH2 3.96Å; N339-W348 HydrophobicContact CB-CZ2 4.12Å; N339-W348 HydrophobicContact CB-CZ3 3.66Å
340R93.2Very high91.9Very high78 Ų7847.6 Ų47.629%0.29423%0.234SC..SBendtrans-90.9-5.7-178.1-57.7-173.9-168.377.89.1113.5W319 L338 D349W319-R340 HydrophobicContact CD2-CB 4.08Å; W319-R340 HydrophobicContact CD2-CG 3.82Å; W319-R340 HydrophobicContact CE3-CG 3.92Å; W319-R340 HydrophobicContact CG-CB 4.42Å; W319-R340 HydrophobicContact CH2-CG 3.91Å; W319-R340 HydrophobicContact CZ2-CB 4Å; W319-R340 HydrophobicContact CZ2-CG 3.81Å; W319-R340 HydrophobicContact CZ3-CG 3.95Å; W319-R340 PolarHBondContact NE1-O 3.33Å; L338-R340 HydrophobicContact CD2-CG 4.34Å; L338-R340 VanDerWaalsContact CD2-NH2 3.31Å; L338-R340 HydrophobicContact CG-CG 4.2Å; R340-D349 IonicContact CZ-OD2 2.73Å; R340-D349 VanDerWaalsContact NH1-CG 3.27Å; R340-D349 IonicContact NH1-OD1 3.94Å; R340-D349 PolarHBondContact NH1-OD1 2.79Å; R340-D349 VanDerWaalsContact NH1-OD1 3.15Å; R340-D349 IonicContact NH1-OD2 2.71Å; R340-D349 PolarHBondContact NH1-OD2 3.48Å; R340-D349 IonicContact NH2-OD2 3.62Å; R340-D349 PolarHBondContact NH2-OD2 3.41Å
341S91.5Very high92Very high39 Ų3946.7 Ų46.727%0.27323%0.232SC..  trans-141.659.5-175.557.50000110N339 L343 H344N339-S341 PolarHBondContact OD1-N 3.38Å; N339-S341 PolarHBondContact OD1-O 3.47Å; S341-L343 PolarHBondContact O-N 3.5Å; S341-H344 WeakPolarHBondContact O-CB 3.39Å; S341-H344 PolarHBondContact O-N 3.27Å
342P92.8Very high91.9Very high6 Ų646.8 Ų46.84%0.03923%0.232CC..THydrogen-bonded Turntrans-70.8-7.5-163.231.5-39.1000115.5I236 T316 T318 L320 N339 H344I236-P342 HydrophobicContact CD1-CB 3.69Å; I236-P342 HydrophobicContact CD1-CG 3.97Å; I236-P342 HydrophobicContact CG1-CB 4.19Å; I236-P342 HydrophobicContact CG1-CG 4.07Å; I236-P342 HydrophobicContact CG2-CG 3.79Å; T316-P342 HydrophobicContact CG2-CG 4.11Å; T316-P342 WeakPolarHBondContact OG1-CD 3.13Å; T318-P342 WeakPolarHBondContact O-CG 3.32Å; L320-P342 HydrophobicContact CB-CB 4.39Å; L320-P342 HydrophobicContact CD1-CB 3.49Å; L320-P342 VanDerWaalsContact CD1-CB 3.49Å; L320-P342 HydrophobicContact CG-CB 3.57Å; L320-P342 HydrophobicContact CG-CG 4.19Å; N339-P342 WeakPolarHBondContact OD1-CA 3.3Å; P342-H344 VanDerWaalsContact C-N 3.31Å
343L91.1Very high91.8Very high53 Ų5344.5 Ų44.528%0.27723%0.226SC..THydrogen-bonded Turntrans-82.4-9169.4-61.9179.4000113.2I236 D238 H244 L260 T316 S341I236-L343 HydrophobicContact CD1-CD2 4.21Å; I236-L343 HydrophobicContact CG2-CD2 4.12Å; I236-L343 HydrophobicContact CG2-CG 4.29Å; D238-L343 HydrophobicContact CB-CD1 3.81Å; H244-L343 HydrophobicContact CB-CD2 4.17Å; L260-L343 HydrophobicContact CD1-CD2 4.17Å; L260-L343 HydrophobicContact CD2-CD2 4.35Å; T316-L343 HydrophobicContact CG2-CB 4.47Å; T316-L343 HydrophobicContact CG2-CD1 3.66Å; T316-L343 HydrophobicContact CG2-CG 3.69Å; S341-L343 PolarHBondContact O-N 3.5Å
344H84.4Confident91.7Very high92 Ų9242.9 Ų42.943%0.42622%0.217SC..SBendtrans-99.9138.2177.2-63-89.6000111D315 S341 P342 S346D315-H344 IonicContact OD2-CD2 3.51Å; D315-H344 IonicContact OD2-CE1 2.63Å; D315-H344 IonicContact OD2-NE2 3.39Å; D315-H344 PolarHBondContact OD2-NE2 3.16Å; S341-H344 WeakPolarHBondContact O-CB 3.39Å; S341-H344 PolarHBondContact O-N 3.27Å; P342-H344 VanDerWaalsContact C-N 3.31Å; H344-S346 PolarHBondContact O-N 3.04Å
345S70.6Confident91.6Very high80 Ų8043.1 Ų43.156%0.55922%0.219SC*.THydrogen-bonded Turntrans-69.76.1-173.460.10000116.1
346S67.9Low91.5Very high81 Ų8150.8 Ų50.857%0.56625%0.247SC*.THydrogen-bonded Turntrans-146.837-176.365.50000112.8H344H344-S346 PolarHBondContact O-N 3.04Å
347G85.1Confident91.5Very high10 Ų1051.3 Ų51.310%0.10325%0.253CS..  trans-89.5-3-17300000116.1N339N339-G347 WeakPolarHBondContact CA-O 3.3Å; N339-G347 VanDerWaalsContact CG-C 3.44Å; N339-G347 WeakPolarHBondContact OD1-CA 3.45Å; N339-G347 PolarHBondContact OD1-O 2.57Å
348W94.7Very high91.5Very high15 Ų1551.2 Ų51.26%0.05725%0.253CS..BIsolated β-bridgetrans-80.3123.8-174.6-67.7106.5000113Y246 E258 E276 L277 V288 L320 F322 N339Y246-W348 WeakPolarHBondContact OH-CZ2 3.4Å; E258-W348 PolarHBondContact OE1-NE1 2.95Å; E276-W348 HydrophobicContact CB-CB 3.78Å; E276-W348 HydrophobicContact CG-CB 4.31Å; L277-W348 HydrophobicContact CD1-CD2 4.16Å; L277-W348 HydrophobicContact CD1-CG 4.34Å; L277-W348 HydrophobicContact CD1-CZ2 4.2Å; L277-W348 HydrophobicContact CD2-CB 4.09Å; L277-W348 HydrophobicContact CD2-CD2 3.82Å; L277-W348 HydrophobicContact CD2-CE3 4.26Å; L277-W348 HydrophobicContact CD2-CG 3.74Å; L277-W348 HydrophobicContact CG-CD2 4.24Å; L277-W348 HydrophobicContact CG-CG 4.01Å; V288-W348 HydrophobicContact CG2-CH2 4.47Å; L320-W348 HydrophobicContact CB-CH2 3.73Å; L320-W348 HydrophobicContact CB-CZ2 4.37Å; L320-W348 HydrophobicContact CB-CZ3 4.41Å; L320-W348 HydrophobicContact CD1-CH2 4.43Å; L320-W348 HydrophobicContact CD1-CZ2 4.3Å; F322-W348 HydrophobicContact CB-CE3 4.32Å; F322-W348 HydrophobicContact CB-CH2 3.37Å; F322-W348 HydrophobicContact CB-CZ2 4.15Å; F322-W348 HydrophobicContact CB-CZ3 3.47Å; F322-W348 VanDerWaalsContact CB-CZ3 3.47Å; F322-W348 HydrophobicContact CG-CH2 4.44Å; N339-W348 HydrophobicContact CB-CD2 3.67Å; N339-W348 HydrophobicContact CB-CE3 3.51Å; N339-W348 HydrophobicContact CB-CG 4.31Å; N339-W348 HydrophobicContact CB-CH2 3.96Å; N339-W348 HydrophobicContact CB-CZ2 4.12Å; N339-W348 HydrophobicContact CB-CZ3 3.66Å
349D94Very high91.5Very high58 Ų5851.1 Ų51.131%0.3125%0.253SS..PPolyproline II helixtrans-67.8166.9170.1-75.8-12000112.2Y337 L338 R340Y337-D349 WeakPolarHBondContact CD1-O 3.14Å; L338-D349 WeakPolarHBondContact O-CB 3.25Å; L338-D349 PolarHBondContact O-N 2.91Å; R340-D349 IonicContact CZ-OD2 2.73Å; R340-D349 VanDerWaalsContact NH1-CG 3.27Å; R340-D349 IonicContact NH1-OD1 3.94Å; R340-D349 PolarHBondContact NH1-OD1 2.79Å; R340-D349 VanDerWaalsContact NH1-OD1 3.15Å; R340-D349 IonicContact NH1-OD2 2.71Å; R340-D349 PolarHBondContact NH1-OD2 3.48Å; R340-D349 IonicContact NH2-OD2 3.62Å; R340-D349 PolarHBondContact NH2-OD2 3.41Å
350R93.6Very high91.6Very high240 Ų24051 Ų5191%0.90625%0.252SS*.PPolyproline II helixtrans-61.2141.3166.6-70.2-176.3178.4167.71.2110.3
351P95.6Very high91.9Very high45 Ų4548 Ų4829%0.29224%0.24SC..PPolyproline II helixtrans-70.1142.4-176.827.2-32.5000111.6T326 V336 Y337T326-P351 HydrophobicContact CG2-CB 3.77Å; T326-P351 HydrophobicContact CG2-CG 3.7Å; V336-P351 CarbonylContact O-C 3.59Å; V336-P351 VanDerWaalsContact O-CA 3.29Å; V336-P351 WeakPolarHBondContact O-CA 3.25Å; Y337-P351 HydrophobicContact CD1-CB 3.81Å; Y337-P351 HydrophobicContact CD1-CG 4.2Å; Y337-P351 HydrophobicContact CD2-CB 3.93Å; Y337-P351 HydrophobicContact CE1-CB 3.6Å; Y337-P351 VanDerWaalsContact CE1-CD 3.5Å; Y337-P351 HydrophobicContact CE1-CG 3.57Å; Y337-P351 HydrophobicContact CE2-CB 3.71Å; Y337-P351 HydrophobicContact CE2-CG 4.29Å; Y337-P351 HydrophobicContact CG-CB 3.98Å
352R95.4Very high92.3Very high47 Ų4746.1 Ų46.118%0.17723%0.227CC..EExtended strand (participates in β ladder)trans-85.7119.4160.6176.752.7168.4-110-30.2109.1G335 V336 I354 D397 Q400G335-R352 CarbonylContact C-O 3.53Å; G335-R352 VanDerWaalsContact CA-O 3.29Å; G335-R352 WeakPolarHBondContact CA-O 3.29Å; V336-R352 PolarHBondContact N-O 2.85Å; V336-R352 PolarHBondContact O-N 3.19Å; R352-I354 HydrophobicContact CG-CG2 4.44Å; R352-I354 PolarHBondContact O-N 3.36Å; R352-D397 PolarHBondContact NH2-O 2.94Å; R352-Q400 PolarHBondContact NH1-O 3.29Å
353I96.2Very high92.5Very high40 Ų4045.8 Ų45.821%0.20523%0.226CC..EExtended strand (participates in β ladder)trans-71.8120.7173-52.7-54.1000109.2T326 D333 R356T326-I353 HydrophobicContact CG2-CD1 3.66Å; T326-I353 VanDerWaalsContact OG1-CD1 3.25Å; T326-I353 WeakPolarHBondContact OG1-CD1 3.35Å; D333-I353 HydrophobicContact CB-CD1 4.31Å; I353-R356 HydrophobicContact CG2-CG 3.87Å
354I95.1Very high92.9Very high6 Ų643.3 Ų43.33%0.03121%0.213CC..EExtended strand (participates in β ladder)trans-103.8-18.5176.158.6165.9000112P14 M323 M334 V336 R352 F393P14-I354 WeakPolarHBondContact CD-O 3.14Å; M323-I354 HydrophobicContact CE-CD1 3.74Å; M323-I354 HydrophobicContact SD-CD1 4.06Å; M334-I354 HydrophobicContact CB-CG1 4.44Å; M334-I354 HydrophobicContact CG-CD1 4.29Å; M334-I354 HydrophobicContact CG-CG1 4.15Å; M334-I354 WeakPolarHBondContact O-CG1 3.46Å; M334-I354 PolarHBondContact O-N 2.99Å; V336-I354 HydrophobicContact CG2-CD1 3.59Å; V336-I354 HydrophobicContact CG2-CG1 4Å; V336-I354 HydrophobicContact CG2-CG2 3.88Å; R352-I354 HydrophobicContact CG-CG2 4.44Å; R352-I354 PolarHBondContact O-N 3.36Å; I354-F393 HydrophobicContact CD1-CD1 4.48Å; I354-F393 HydrophobicContact CD1-CE1 4.09Å
355H95.7Very high93.6Very high6 Ų639.3 Ų39.33%0.02820%0.195CC..EExtended strand (participates in β ladder)trans-148.5127.4171.7179.452.5000111.5E13 D333 M334 S359 M377E13-H355 IonicContact OE2-CE1 3.01Å; E13-H355 IonicContact OE2-ND1 3.14Å; E13-H355 PolarHBondContact OE2-ND1 2.9Å; D333-H355 CarbonylContact C-O 3.54Å; D333-H355 WeakPolarHBondContact CA-O 3.22Å; M334-H355 HydrophobicContact CB-CB 4.11Å; M334-H355 PolarHBondContact N-O 2.78Å; M334-H355 PolarHBondContact O-N 2.82Å; H355-S359 PolarHBondContact CD2-OG 2.79Å; H355-M377 HydrophobicContact CB-CE 3.55Å; H355-M377 HydrophobicContact CB-SD 3.83Å; H355-M377 VanDerWaalsContact CG-CE 3.44Å
356R96.3Very high94.8Very high160 Ų16037.8 Ų37.860%0.60418%0.178SC*.EExtended strand (participates in β ladder)trans-91.8140.8175.8-63.1-179.4-177.5-74.7-2.5111.3E13 D333 I353E13-R356 VanDerWaalsContact OE1-CB 3.29Å; E13-R356 WeakPolarHBondContact OE1-CB 3.4Å; E13-R356 WeakPolarHBondContact OE1-CG 3.24Å; E13-R356 PolarHBondContact OE1-N 3.26Å; D333-R356 WeakPolarHBondContact OD1-CA 3.28Å; I353-R356 HydrophobicContact CG2-CG 3.87Å
357G96.9Very high96Very high11 Ų1134 Ų3411%0.11315%0.151CC..EExtended strand (participates in β ladder)trans104.6-161.7178.400000113.6R332 D333 S359R332-G357 CarbonylContact C-O 3.57Å; R332-G357 WeakPolarHBondContact CA-O 3.37Å; R332-G357 WeakPolarHBondContact CB-O 3.44Å; D333-G357 PolarHBondContact N-O 2.69Å; D333-G357 PolarHBondContact OD1-N 3.37Å; G357-S359 PolarHBondContact O-N 2.94Å; G357-S359 PolarHBondContact O-OG 2.77Å
358P98.2Very high96Very high4 Ų436.4 Ų36.43%0.02616%0.164CC..EExtended strand (participates in β ladder)trans-54.9126.9-177.2-24.233.7000112.3C379 E382 S383 E384P358-C379 WeakPolarHBondContact O-CA 3.36Å; P358-E382 WeakPolarHBondContact CG-O 3.23Å; P358-S383 VanDerWaalsContact CB-C 3.42Å; P358-E384 HydrophobicContact CB-CB 4.16Å
359S98.1Very high95.6Very high0 Ų039.4 Ų39.40%018%0.181CC..EExtended strand (participates in β ladder)trans-151.1124.3-173.1-66.50000110.4P325 R331 M334 H355 G357 E378P325-S359 WeakPolarHBondContact CG-O 3.38Å; R331-S359 CarbonylContact C-O 3.58Å; R331-S359 WeakPolarHBondContact CA-O 3.48Å; R331-S359 VanDerWaalsContact CB-O 3.23Å; R331-S359 WeakPolarHBondContact CB-O 3.29Å; R331-S359 PolarHBondContact O-N 3.45Å; R331-S359 VanDerWaalsContact O-O 3.06Å; M334-S359 PolarHBondContact N-OG 2.88Å; H355-S359 PolarHBondContact CD2-OG 2.79Å; G357-S359 PolarHBondContact O-N 2.94Å; G357-S359 PolarHBondContact O-OG 2.77Å; S359-E378 CarbonylContact C-O 3.49Å; S359-E378 WeakPolarHBondContact CA-O 3.11Å
360G98.1Very high95.2Very high0 Ų040.6 Ų40.60%018%0.183CC..EExtended strand (participates in β ladder)trans-115.1-128.9-173.700000113.1M334 E378M334-G360 VanDerWaalsContact CE-O 3.28Å; M334-G360 WeakPolarHBondContact CE-O 3.43Å; G360-E378 PolarHBondContact N-O 3.04Å
361Y98.8Very high95Very high14 Ų1432.8 Ų32.86%0.05516%0.159CC..EExtended strand (participates in β ladder)trans-66.5152.5179.6-72.649.3000110.1I31 P169 E230 Q285 M377 E378I31-Y361 HydrophobicContact CD1-CD1 4.47Å; I31-Y361 HydrophobicContact CD1-CD2 3.71Å; I31-Y361 HydrophobicContact CD1-CE1 4.44Å; I31-Y361 HydrophobicContact CD1-CE2 3.66Å; I31-Y361 HydrophobicContact CD1-CG 4.17Å; I31-Y361 HydrophobicContact CG2-CD2 4.48Å; P169-Y361 HydrophobicContact CG-CD2 3.84Å; P169-Y361 HydrophobicContact CG-CE2 3.75Å; E230-Y361 VanDerWaalsContact CD-OH 3.25Å; E230-Y361 VanDerWaalsContact OE1-CE2 3.3Å; E230-Y361 WeakPolarHBondContact OE1-CE2 3.42Å; E230-Y361 PolarHBondContact OE1-OH 3.35Å; E230-Y361 PolarHBondContact OE2-OH 3.46Å; E230-Y361 VanDerWaalsContact OE2-OH 3.12Å; Q285-Y361 HydrophobicContact CB-CD1 4.32Å; Q285-Y361 HydrophobicContact CB-CD2 3.33Å; Q285-Y361 HydrophobicContact CB-CE1 4.31Å; Q285-Y361 HydrophobicContact CB-CE2 3.32Å; Q285-Y361 HydrophobicContact CB-CG 3.84Å; Q285-Y361 HydrophobicContact CG-CD2 3.84Å; Q285-Y361 HydrophobicContact CG-CE2 4.07Å; Y361-M377 CarbonylContact O-C 3.52Å; Y361-M377 WeakPolarHBondContact O-CA 3.49Å; Y361-E378 WeakPolarHBondContact CB-OE2 3.41Å; Y361-E378 VanDerWaalsContact CD1-OE2 3.23Å; Y361-E378 WeakPolarHBondContact CD1-OE2 3.21Å; Y361-E378 PolarHBondContact N-OE2 2.82Å; Y361-E378 PolarHBondContact O-N 3.12Å
362S98.8Very high94.9Very high0 Ų032.3 Ų32.30%015%0.153CC..EExtended strand (participates in β ladder)trans-146.5159.5179.255.20000111.7Q285 S287 M323 L376Q285-S362 PolarHBondContact NE2-O 3.36Å; Q285-S362 PolarHBondContact OE1-O 2.93Å; Q285-S362 VanDerWaalsContact OE1-O 3.11Å; S287-S362 WeakPolarHBondContact CB-O 3.4Å; M323-S362 PolarHBondContact O-OG 2.91Å; S362-L376 CarbonylContact C-O 3.55Å; S362-L376 WeakPolarHBondContact CA-O 3.49Å; S362-L376 VanDerWaalsContact CB-O 3.28Å; S362-L376 WeakPolarHBondContact CB-O 3.31Å
363D98.9Very high95Very high0 Ų030.1 Ų30.10%015%0.145CC..EExtended strand (participates in β ladder)trans-145.2133.9171.4-159.412.7000111.3A33 L34 G170 H171 S287 C375 L376A33-D363 WeakPolarHBondContact CA-OD2 3.19Å; L34-D363 HydrophobicContact CB-CB 4.23Å; L34-D363 PolarHBondContact N-OD2 2.96Å; G170-D363 VanDerWaalsContact CA-OD2 3.27Å; G170-D363 WeakPolarHBondContact CA-OD2 3.31Å; H171-D363 IonicContact CE1-OD1 2.86Å; H171-D363 IonicContact CG-OD1 3.01Å; H171-D363 PolarHBondContact N-OD1 2.92Å; H171-D363 PolarHBondContact N-OD2 2.84Å; H171-D363 IonicContact ND1-OD1 3.02Å; H171-D363 PolarHBondContact ND1-OD1 3.46Å; H171-D363 IonicContact ND1-OD2 3.98Å; S287-D363 PolarHBondContact OG-OD1 3.17Å; D363-C375 CarbonylContact O-C 3.58Å; D363-C375 WeakPolarHBondContact O-CA 3.39Å; D363-L376 PolarHBondContact N-O 2.87Å; D363-L376 PolarHBondContact O-N 3.01Å
364L98.8Very high95.1Very high1 Ų128.2 Ų28.21%0.00514%0.135CC..EExtended strand (participates in β ladder)trans-101.3150.4-174.8-74.9162000111.9S287 I289 L321 M323 S374 C375 F393S287-L364 WeakPolarHBondContact OG-CB 3.44Å; S287-L364 PolarHBondContact OG-N 3.09Å; I289-L364 HydrophobicContact CD1-CB 4.02Å; I289-L364 HydrophobicContact CG1-CB 3.97Å; I289-L364 HydrophobicContact CG1-CD1 4.03Å; I289-L364 HydrophobicContact CG2-CB 3.84Å; L321-L364 HydrophobicContact CD2-CD1 3.46Å; L321-L364 VanDerWaalsContact CD2-CD1 3.46Å; L321-L364 HydrophobicContact CD2-CD2 3.71Å; L321-L364 HydrophobicContact CD2-CG 4.25Å; M323-L364 HydrophobicContact CB-CD1 3.67Å; M323-L364 HydrophobicContact CB-CD2 4.19Å; M323-L364 HydrophobicContact CB-CG 3.94Å; M323-L364 HydrophobicContact SD-CD2 3.92Å; M323-L364 HydrophobicContact SD-CG 4.26Å; L364-S374 CarbonylContact C-O 3.56Å; L364-C375 HydrophobicContact CD2-CB 3.89Å; L364-F393 HydrophobicContact CD2-CE1 4.49Å; L364-F393 HydrophobicContact CD2-CZ 3.97Å
365A98.2Very high95.2Very high8 Ų827.9 Ų27.97%0.06613%0.134CC..EExtended strand (participates in β ladder)trans-139.1145.7166.700000110L34 F43 S374L34-A365 HydrophobicContact CD2-CB 3.77Å; L34-A365 HydrophobicContact CG-CB 4.02Å; F43-A365 HydrophobicContact CE1-CB 4.46Å; A365-S374 PolarHBondContact N-O 2.9Å; A365-S374 PolarHBondContact O-N 3.3Å
366Y96.8Very high95.4Very high47 Ų4727.6 Ų27.618%0.18413%0.132CC..EExtended strand (participates in β ladder)trans-112.8129.4175.4179.8-120.8000111.1F291 V368 D371 F373F291-Y366 HydrophobicContact CB-CD1 3.8Å; F291-Y366 HydrophobicContact CB-CD2 4.34Å; F291-Y366 HydrophobicContact CB-CE1 3.89Å; F291-Y366 HydrophobicContact CB-CE2 4.4Å; F291-Y366 HydrophobicContact CB-CG 4.03Å; Y366-V368 HydrophobicContact CD1-CB 4.31Å; Y366-V368 HydrophobicContact CE1-CB 3.79Å; Y366-V368 HydrophobicContact CE1-CG2 4.08Å; Y366-D371 WeakPolarHBondContact CE2-OD1 3.42Å; Y366-D371 PolarHBondContact OH-OD1 3.46Å; Y366-F373 AromaticContact CD2-CD1 3.57Å; Y366-F373 HydrophobicContact CD2-CD1 3.57Å; Y366-F373 AromaticContact CD2-CE1 3.33Å; Y366-F373 HydrophobicContact CD2-CE1 3.33Å; Y366-F373 HydrophobicContact CD2-CG 4.34Å; Y366-F373 AromaticContact CD2-CZ 3.92Å; Y366-F373 HydrophobicContact CD2-CZ 3.92Å; Y366-F373 HydrophobicContact CE2-CD1 4.36Å; Y366-F373 AromaticContact CE2-CE1 3.83Å; Y366-F373 HydrophobicContact CE2-CE1 3.83Å; Y366-F373 AromaticContact CE2-CZ 3.93Å; Y366-F373 HydrophobicContact CE2-CZ 3.93Å; Y366-F373 HydrophobicContact CG-CD1 4.34Å; Y366-F373 HydrophobicContact CG-CE1 4.1Å
367N92.6Very high95.5Very high1 Ų120 Ų201%0.00510%0.104CC..EExtended strand (participates in β ladder)trans-103.1100.3171.2-178.9-0.9000109.5Y36 L68 D369 K370 D371 Q372Y36-N367 HydrophobicContact CD1-CB 4.12Å; Y36-N367 HydrophobicContact CE1-CB 3.8Å; Y36-N367 VanDerWaalsContact CE1-CG 3.44Å; Y36-N367 WeakPolarHBondContact CE1-OD1 3.46Å; Y36-N367 PolarHBondContact OH-ND2 2.92Å; L68-N367 WeakPolarHBondContact CD2-ND2 3.49Å; N367-D369 VanDerWaalsContact C-N 3.28Å; N367-D369 PolarHBondContact O-N 3.39Å; N367-D369 PolarHBondContact OD1-N 3.03Å; N367-K370 PolarHBondContact O-N 2.76Å; N367-D371 WeakPolarHBondContact O-CA 3.23Å; N367-D371 PolarHBondContact O-N 3.27Å; N367-Q372 PolarHBondContact N-O 3.48Å; N367-Q372 PolarHBondContact O-N 3.29Å; N367-Q372 VanDerWaalsContact O-N 3.13Å
368V86.1Confident95.6Very high62 Ų6219.5 Ų19.538%0.37610%0.099SC..THydrogen-bonded Turntrans-62.8-30.7179.668.10000113.4Y366 K370Y366-V368 HydrophobicContact CD1-CB 4.31Å; Y366-V368 HydrophobicContact CE1-CB 3.79Å; Y366-V368 HydrophobicContact CE1-CG2 4.08Å; V368-K370 VanDerWaalsContact C-N 3.28Å; V368-K370 PolarHBondContact O-N 2.82Å
369D85.7Confident95.6Very high77 Ų7719.3 Ų19.341%0.41210%0.097SC..THydrogen-bonded Turntrans-70.9-26.3-176.3-65.2-40.1000112.6R38 H41 N367R38-D369 VanDerWaalsContact CG-OD2 3.23Å; R38-D369 WeakPolarHBondContact CG-OD2 3.27Å; R38-D369 IonicContact CZ-OD1 3.95Å; R38-D369 IonicContact CZ-OD2 2.81Å; R38-D369 VanDerWaalsContact NE-CG 3.33Å; R38-D369 IonicContact NE-OD1 3.05Å; R38-D369 PolarHBondContact NE-OD1 3.27Å; R38-D369 IonicContact NE-OD2 2.82Å; R38-D369 PolarHBondContact NE-OD2 3.32Å; R38-D369 IonicContact NH2-OD1 3.23Å; R38-D369 PolarHBondContact NH2-OD1 2.85Å; H41-D369 IonicContact CE1-OD2 3.19Å; N367-D369 VanDerWaalsContact C-N 3.28Å; N367-D369 PolarHBondContact O-N 3.39Å; N367-D369 PolarHBondContact OD1-N 3.03Å
370K85.4Confident95.5Very high84 Ų8419.6 Ų19.637%0.36510%0.1SC..THydrogen-bonded Turntrans-114.74179.8-63.1-160.1-178-170.10113.5L68 Q69 E70 N367 V368 Q372L68-K370 HydrophobicContact CD2-CD 4.2Å; Q69-K370 PolarHBondContact O-NZ 3.45Å; E70-K370 PolarHBondContact O-NZ 3.35Å; N367-K370 PolarHBondContact O-N 2.76Å; V368-K370 VanDerWaalsContact C-N 3.28Å; V368-K370 PolarHBondContact O-N 2.82Å; K370-Q372 HydrophobicContact CB-CB 4.18Å; K370-Q372 PolarHBondContact O-N 3.11Å
371D89.1Confident95.4Very high75 Ų7527.9 Ų27.940%0.40114%0.136SC..THydrogen-bonded Turntrans44.748.6-170.6-168.235.4000112.8Y366 N367Y366-D371 WeakPolarHBondContact CE2-OD1 3.42Å; Y366-D371 PolarHBondContact OH-OD1 3.46Å; N367-D371 WeakPolarHBondContact O-CA 3.23Å; N367-D371 PolarHBondContact O-N 3.27Å
372Q93.4Very high95.3Very high36 Ų3635 Ų3517%0.16817%0.169CC..EExtended strand (participates in β ladder)trans-125.8137.7-170.8-170.5-179.347.500111.2N367 K370 T392N367-Q372 PolarHBondContact N-O 3.48Å; N367-Q372 PolarHBondContact O-N 3.29Å; N367-Q372 VanDerWaalsContact O-N 3.13Å; K370-Q372 HydrophobicContact CB-CB 4.18Å; K370-Q372 PolarHBondContact O-N 3.11Å; Q372-T392 PolarHBondContact NE2-OG1 2.98Å
373F97.2Very high95.2Very high0 Ų036.4 Ų36.40%018%0.18CC..EExtended strand (participates in β ladder)trans-95.3143.8171.4-55.8-78.2000110.2I289 F291 L321 Y366 T392 F393 L395I289-F373 HydrophobicContact CD1-CD1 3.69Å; I289-F373 HydrophobicContact CD1-CE1 3.95Å; F291-F373 HydrophobicContact CB-CE1 4.26Å; F291-F373 AromaticContact CD1-CE1 3.88Å; F291-F373 HydrophobicContact CD1-CE1 3.88Å; F291-F373 HydrophobicContact CD1-CZ 4.03Å; F291-F373 HydrophobicContact CD2-CE1 4.27Å; F291-F373 AromaticContact CD2-CZ 3.84Å; F291-F373 HydrophobicContact CD2-CZ 3.84Å; F291-F373 HydrophobicContact CE1-CE1 4.27Å; F291-F373 HydrophobicContact CE1-CZ 4.08Å; F291-F373 AromaticContact CE2-CZ 3.88Å; F291-F373 HydrophobicContact CE2-CZ 3.88Å; F291-F373 AromaticContact CG-CE1 3.87Å; F291-F373 HydrophobicContact CG-CE1 3.87Å; F291-F373 AromaticContact CG-CZ 3.91Å; F291-F373 HydrophobicContact CG-CZ 3.91Å; F291-F373 AromaticContact CZ-CZ 3.98Å; F291-F373 HydrophobicContact CZ-CZ 3.98Å; L321-F373 HydrophobicContact CD1-CD1 3.99Å; L321-F373 HydrophobicContact CD1-CD2 4.1Å; L321-F373 HydrophobicContact CD1-CE1 3.86Å; L321-F373 HydrophobicContact CD1-CE2 3.97Å; L321-F373 HydrophobicContact CD1-CG 4.1Å; L321-F373 HydrophobicContact CD1-CZ 3.86Å; Y366-F373 AromaticContact CD2-CD1 3.57Å; Y366-F373 HydrophobicContact CD2-CD1 3.57Å; Y366-F373 AromaticContact CD2-CE1 3.33Å; Y366-F373 HydrophobicContact CD2-CE1 3.33Å; Y366-F373 HydrophobicContact CD2-CG 4.34Å; Y366-F373 AromaticContact CD2-CZ 3.92Å; Y366-F373 HydrophobicContact CD2-CZ 3.92Å; Y366-F373 HydrophobicContact CE2-CD1 4.36Å; Y366-F373 AromaticContact CE2-CE1 3.83Å; Y366-F373 HydrophobicContact CE2-CE1 3.83Å; Y366-F373 AromaticContact CE2-CZ 3.93Å; Y366-F373 HydrophobicContact CE2-CZ 3.93Å; Y366-F373 HydrophobicContact CG-CD1 4.34Å; Y366-F373 HydrophobicContact CG-CE1 4.1Å; F373-T392 CarbonylContact O-C 3.49Å; F373-T392 VanDerWaalsContact O-CA 3.25Å; F373-T392 WeakPolarHBondContact O-CA 3.46Å; F373-F393 HydrophobicContact CB-CD2 3.84Å; F373-F393 HydrophobicContact CB-CE1 4.21Å; F373-F393 HydrophobicContact CB-CE2 3.44Å; F373-F393 VanDerWaalsContact CB-CE2 3.44Å; F373-F393 HydrophobicContact CB-CG 4.37Å; F373-F393 HydrophobicContact CB-CZ 3.65Å; F373-F393 HydrophobicContact CD2-CD2 4.08Å; F373-F393 AromaticContact CD2-CE2 3.93Å; F373-F393 HydrophobicContact CD2-CE2 3.93Å; F373-F393 HydrophobicContact CG-CD2 4.32Å; F373-F393 AromaticContact CG-CE2 3.85Å; F373-F393 HydrophobicContact CG-CE2 3.85Å; F373-F393 HydrophobicContact CG-CZ 4.4Å; F373-F393 PolarHBondContact N-O 2.89Å; F373-F393 PolarHBondContact O-N 2.63Å; F373-L395 HydrophobicContact CE2-CB 3.93Å; F373-L395 HydrophobicContact CE2-CD1 4.3Å
374S98Very high95.1Very high0 Ų038 Ų380%019%0.187CC..EExtended strand (participates in β ladder)trans-129.1149173-58.80000109F43 L364 A365 M391F43-S374 WeakPolarHBondContact CZ-OG 3.44Å; L364-S374 CarbonylContact C-O 3.56Å; A365-S374 PolarHBondContact N-O 2.9Å; A365-S374 PolarHBondContact O-N 3.3Å; S374-M391 CarbonylContact C-O 3.53Å; S374-M391 WeakPolarHBondContact CA-O 3.26Å
375C98.6Very high95.1Very high0 Ų039.3 Ų39.30%019%0.194CC..EExtended strand (participates in β ladder)trans-144.6153.8177.665.60000112.7M323 D363 L364 F390 M391 F393M323-C375 HydrophobicContact CE-CB 3.89Å; M323-C375 VanDerWaalsContact CE-SG 3.59Å; M323-C375 HydrophobicContact SD-CB 3.47Å; M323-C375 WeakPolarHBondContact SD-CB 3.4Å; D363-C375 CarbonylContact O-C 3.58Å; D363-C375 WeakPolarHBondContact O-CA 3.39Å; L364-C375 HydrophobicContact CD2-CB 3.89Å; C375-F390 VanDerWaalsContact O-CA 3.31Å; C375-F390 WeakPolarHBondContact O-CA 3.42Å; C375-M391 PolarHBondContact N-O 3.1Å; C375-M391 PolarHBondContact O-N 2.99Å; C375-F393 HydrophobicContact CB-CE1 4.39Å
376L98.8Very high95.1Very high0 Ų040.8 Ų40.80%020%0.199CC..EExtended strand (participates in β ladder)trans-101.9148157.1-64.7177.8000110L19 P32 A33 L34 A45 S362 D363 I388 A389 F390L19-L376 HydrophobicContact CD1-CD2 3.66Å; L19-L376 HydrophobicContact CG-CD2 4.44Å; P32-L376 HydrophobicContact CB-CB 3.63Å; P32-L376 HydrophobicContact CB-CD1 3.9Å; P32-L376 HydrophobicContact CB-CG 4.42Å; P32-L376 HydrophobicContact CG-CB 4.38Å; A33-L376 WeakPolarHBondContact O-CD1 3.45Å; L34-L376 HydrophobicContact CB-CD1 3.89Å; L34-L376 HydrophobicContact CB-CG 3.99Å; L34-L376 HydrophobicContact CD1-CD1 4.15Å; L34-L376 HydrophobicContact CD1-CG 4.1Å; L34-L376 HydrophobicContact CD2-CG 4.28Å; L34-L376 HydrophobicContact CG-CG 4.34Å; A45-L376 HydrophobicContact CB-CD1 3.8Å; A45-L376 HydrophobicContact CB-CD2 4.25Å; S362-L376 CarbonylContact C-O 3.55Å; S362-L376 WeakPolarHBondContact CA-O 3.49Å; S362-L376 VanDerWaalsContact CB-O 3.28Å; S362-L376 WeakPolarHBondContact CB-O 3.31Å; D363-L376 PolarHBondContact N-O 2.87Å; D363-L376 PolarHBondContact O-N 3.01Å; L376-I388 HydrophobicContact CB-CG2 4.16Å; L376-I388 HydrophobicContact CD2-CG2 4.23Å; L376-A389 CarbonylContact C-O 3.57Å; L376-A389 VanDerWaalsContact CA-O 3.3Å; L376-A389 WeakPolarHBondContact CA-O 3.44Å; L376-F390 HydrophobicContact CD2-CB 3.95Å; L376-F390 HydrophobicContact CD2-CD2 4.06Å
377M98.6Very high95.1Very high0 Ų039.8 Ų39.80%020%0.196CC..EExtended strand (participates in β ladder)trans-147143.1168.565.8178.4-176.100112.8M323 M334 H355 Y361 C379 I388 A389 M391M323-M377 HydrophobicContact CE-CB 3.77Å; M323-M377 HydrophobicContact CE-CG 4.39Å; M323-M377 HydrophobicContact CE-SD 4.24Å; M334-M377 HydrophobicContact CB-SD 4.1Å; M334-M377 HydrophobicContact CE-CB 3.99Å; M334-M377 HydrophobicContact CG-SD 4.02Å; H355-M377 HydrophobicContact CB-CE 3.55Å; H355-M377 HydrophobicContact CB-SD 3.83Å; H355-M377 VanDerWaalsContact CG-CE 3.44Å; Y361-M377 CarbonylContact O-C 3.52Å; Y361-M377 WeakPolarHBondContact O-CA 3.49Å; M377-C379 HydrophobicContact CE-CB 3.86Å; M377-C379 HydrophobicContact CG-CB 4.19Å; M377-C379 HydrophobicContact SD-CB 4.26Å; M377-I388 CarbonylContact O-C 3.56Å; M377-I388 VanDerWaalsContact O-CA 3.27Å; M377-I388 WeakPolarHBondContact O-CA 3.32Å; M377-A389 HydrophobicContact CE-CB 4.38Å; M377-A389 PolarHBondContact N-O 3.02Å; M377-A389 PolarHBondContact O-N 3.2Å; M377-M391 HydrophobicContact CE-CG 4.43Å; M377-M391 HydrophobicContact CE-SD 3.34Å; M377-M391 WeakPolarHBondContact CE-SD 3.32Å; M377-M391 HydrophobicContact SD-SD 4.02Å
378E98.8Very high95.4Very high1 Ų139.7 Ų39.71%0.00520%0.196CC..EExtended strand (participates in β ladder)trans-68.8123.9159.9-67.3-175.1150.400109.2R30 I31 P32 S359 G360 Y361 E384 Q387 I388R30-E378 VanDerWaalsContact CA-OE1 3.25Å; R30-E378 WeakPolarHBondContact CA-OE1 3Å; R30-E378 VanDerWaalsContact CB-OE1 3.23Å; R30-E378 WeakPolarHBondContact CB-OE1 3.37Å; R30-E378 WeakPolarHBondContact CG-OE1 3.28Å; R30-E378 IonicContact CZ-OE1 3.39Å; R30-E378 IonicContact CZ-OE2 3.61Å; R30-E378 IonicContact NE-OE1 2.76Å; R30-E378 PolarHBondContact NE-OE1 2.88Å; R30-E378 IonicContact NE-OE2 3.6Å; R30-E378 IonicContact NH2-OE1 3.19Å; R30-E378 PolarHBondContact NH2-OE1 3.43Å; R30-E378 IonicContact NH2-OE2 2.77Å; R30-E378 PolarHBondContact NH2-OE2 2.98Å; I31-E378 PolarHBondContact N-OE1 3.15Å; P32-E378 HydrophobicContact CG-CG 4.42Å; S359-E378 CarbonylContact C-O 3.49Å; S359-E378 WeakPolarHBondContact CA-O 3.11Å; G360-E378 PolarHBondContact N-O 3.04Å; Y361-E378 WeakPolarHBondContact CB-OE2 3.41Å; Y361-E378 VanDerWaalsContact CD1-OE2 3.23Å; Y361-E378 WeakPolarHBondContact CD1-OE2 3.21Å; Y361-E378 PolarHBondContact N-OE2 2.82Å; Y361-E378 PolarHBondContact O-N 3.12Å; E378-E384 CarbonylContact C-O 3.57Å; E378-E384 WeakPolarHBondContact CB-O 3.45Å; E378-Q387 WeakPolarHBondContact CA-O 3.27Å; E378-I388 HydrophobicContact CG-CG1 4.25Å
379C98.4Very high96Very high0 Ų036.8 Ų36.80%018%0.178CC..EExtended strand (participates in β ladder)trans-156.3176.8-17964.80000111.8P358 M377 E384 Q387P358-C379 WeakPolarHBondContact O-CA 3.36Å; M377-C379 HydrophobicContact CE-CB 3.86Å; M377-C379 HydrophobicContact CG-CB 4.19Å; M377-C379 HydrophobicContact SD-CB 4.26Å; C379-E384 PolarHBondContact N-O 3.09Å; C379-E384 VanDerWaalsContact N-O 3.1Å; C379-Q387 PolarHBondContact N-O 2.79Å; C379-Q387 WeakPolarHBondContact O-CG 3.34Å; C379-Q387 PolarHBondContact O-N 3.37Å; C379-Q387 VanDerWaalsContact O-N 3.1Å; C379-Q387 VanDerWaalsContact O-O 3.14Å
380G96.6Very high96.6Very high5 Ų533.4 Ų33.45%0.05216%0.16CC..  trans174.2-170.7175.700000112.2S383 E386G380-S383 VanDerWaalsContact CA-O 3.25Å; G380-S383 WeakPolarHBondContact CA-O 3.18Å; G380-S383 PolarHBondContact N-O 2.9Å; G380-E386 WeakPolarHBondContact CA-OE2 3.42Å
381K95.4Very high97.2Very high175 Ų17529.5 Ų29.576%0.76114%0.143SC*.SBendtrans-87.8-46.5177.2-173.7-177.5176.4-170.90111.5E386K381-E386 PolarHBondContact N-OE2 3.3Å
382E96.4Very high97.5Very high162 Ų16227.6 Ų27.676%0.75713%0.134SC*.SBendtrans-106.9-36.1-177.2-55.6-175.5167.600111.6P358 E386P358-E382 WeakPolarHBondContact CG-O 3.23Å; E382-E386 WeakPolarHBondContact CA-OE1 3.46Å; E382-E386 VanDerWaalsContact CB-OE1 3.29Å; E382-E386 WeakPolarHBondContact CB-OE1 3.47Å; E382-E386 PolarHBondContact N-OE1 2.93Å
383S97.3Very high97.6Very high31 Ų3126.2 Ų26.222%0.21713%0.128CC..  trans-137.7150.4176.9175.60000112P358 G380 L385 E386P358-S383 VanDerWaalsContact CB-C 3.42Å; G380-S383 VanDerWaalsContact CA-O 3.25Å; G380-S383 WeakPolarHBondContact CA-O 3.18Å; G380-S383 PolarHBondContact N-O 2.9Å; S383-L385 PolarHBondContact O-N 3.14Å; S383-L385 WeakPolarHBondContact OG-CG 3.2Å; S383-L385 PolarHBondContact OG-N 3.25Å; S383-E386 PolarHBondContact N-OE1 2.74Å; S383-E386 WeakPolarHBondContact O-CG 3.14Å; S383-E386 PolarHBondContact O-N 3.01Å
384E97.2Very high97.4Very high34 Ų3427.8 Ų27.816%0.15914%0.138CC..THydrogen-bonded Turntrans-65.2-13.1172.977.5-75.8-163.200113.2P358 E378 C379 E386P358-E384 HydrophobicContact CB-CB 4.16Å; E378-E384 CarbonylContact C-O 3.57Å; E378-E384 WeakPolarHBondContact CB-O 3.45Å; C379-E384 PolarHBondContact N-O 3.09Å; C379-E384 VanDerWaalsContact N-O 3.1Å; E384-E386 VanDerWaalsContact C-N 3.32Å
385L97.8Very high97.2Very high27 Ų2728.2 Ų28.214%0.14114%0.141CC..THydrogen-bonded Turntrans-91.26.6-175.7-46.1175.4000112.8R30 F53 S383R30-L385 VanDerWaalsContact CZ-CD2 3.45Å; F53-L385 HydrophobicContact CB-CD1 4.04Å; F53-L385 HydrophobicContact CD2-CD1 4.47Å; F53-L385 HydrophobicContact CG-CD1 4.48Å; S383-L385 PolarHBondContact O-N 3.14Å; S383-L385 WeakPolarHBondContact OG-CG 3.2Å; S383-L385 PolarHBondContact OG-N 3.25Å
386E98.3Very high96.9Very high39 Ų3933.3 Ų33.318%0.18217%0.168CC..SBendtrans-79.6-35.2-178.6-70.9170.5-156.900112.4R22 G380 K381 E382 S383 E384R22-E386 VanDerWaalsContact CB-O 3.3Å; R22-E386 WeakPolarHBondContact CB-O 3.36Å; R22-E386 PolarHBondContact N-O 3.17Å; G380-E386 WeakPolarHBondContact CA-OE2 3.42Å; K381-E386 PolarHBondContact N-OE2 3.3Å; E382-E386 WeakPolarHBondContact CA-OE1 3.46Å; E382-E386 VanDerWaalsContact CB-OE1 3.29Å; E382-E386 WeakPolarHBondContact CB-OE1 3.47Å; E382-E386 PolarHBondContact N-OE1 2.93Å; S383-E386 PolarHBondContact N-OE1 2.74Å; S383-E386 WeakPolarHBondContact O-CG 3.14Å; S383-E386 PolarHBondContact O-N 3.01Å; E384-E386 VanDerWaalsContact C-N 3.32Å
387Q98.1Very high96.5Very high26 Ų2636.1 Ų36.112%0.12118%0.183CC..EExtended strand (participates in β ladder)trans-160.1159.8-176.656-179.76.100113T18 F20 E378 C379T18-Q387 HydrophobicContact CG2-CB 3.84Å; T18-Q387 VanDerWaalsContact CG2-OE1 3.31Å; T18-Q387 PolarHBondContact OG1-OE1 3.04Å; F20-Q387 CarbonylContact O-C 3.6Å; F20-Q387 WeakPolarHBondContact O-CA 3.24Å; F20-Q387 WeakPolarHBondContact O-CB 3.48Å; E378-Q387 WeakPolarHBondContact CA-O 3.27Å; C379-Q387 PolarHBondContact N-O 2.79Å; C379-Q387 WeakPolarHBondContact O-CG 3.34Å; C379-Q387 PolarHBondContact O-N 3.37Å; C379-Q387 VanDerWaalsContact O-N 3.1Å; C379-Q387 VanDerWaalsContact O-O 3.14Å
388I98.9Very high96.1Very high0 Ų036.9 Ų36.90%019%0.188CC..EExtended strand (participates in β ladder)trans-107.8118.6163.3-62.1170.4000107.6L19 F20 P32 A47 L376 M377 E378L19-I388 PolarHBondContact N-O 2.94Å; F20-I388 HydrophobicContact CB-CB 4.25Å; F20-I388 HydrophobicContact CD2-CB 4.09Å; F20-I388 HydrophobicContact CD2-CD1 4.29Å; F20-I388 HydrophobicContact CD2-CG2 4.26Å; F20-I388 PolarHBondContact N-O 3.19Å; F20-I388 PolarHBondContact O-N 3.15Å; P32-I388 HydrophobicContact CB-CD1 4.38Å; P32-I388 HydrophobicContact CB-CG2 3.94Å; A47-I388 HydrophobicContact CB-CD1 3.56Å; L376-I388 HydrophobicContact CB-CG2 4.16Å; L376-I388 HydrophobicContact CD2-CG2 4.23Å; M377-I388 CarbonylContact O-C 3.56Å; M377-I388 VanDerWaalsContact O-CA 3.27Å; M377-I388 WeakPolarHBondContact O-CA 3.32Å; E378-I388 HydrophobicContact CG-CG1 4.25Å
389A98.6Very high95.6Very high0 Ų040.6 Ų40.60%021%0.206CC..EExtended strand (participates in β ladder)trans-108.5144.6-17900000111.6K16 T17 L376 M377K16-A389 HydrophobicContact CB-CB 4.41Å; T17-A389 CarbonylContact O-C 2.92Å; T17-A389 WeakPolarHBondContact O-CA 3.33Å; L376-A389 CarbonylContact C-O 3.57Å; L376-A389 VanDerWaalsContact CA-O 3.3Å; L376-A389 WeakPolarHBondContact CA-O 3.44Å; M377-A389 HydrophobicContact CE-CB 4.38Å; M377-A389 PolarHBondContact N-O 3.02Å; M377-A389 PolarHBondContact O-N 3.2Å
390F98.7Very high94.3Very high7 Ų745.8 Ų45.83%0.03123%0.23CC..EExtended strand (participates in β ladder)trans-97.6138.8169.6177.1-97.9000110.5K16 T17 L19 L34 F43 V74 W76 C375 L376 T392K16-F390 WeakPolarHBondContact CA-O 3.48Å; T17-F390 PolarHBondContact N-O 3.21Å; T17-F390 PolarHBondContact O-N 3.34Å; L19-F390 HydrophobicContact CD1-CB 3.8Å; L19-F390 HydrophobicContact CD2-CB 4.12Å; L19-F390 HydrophobicContact CG-CB 3.77Å; L34-F390 HydrophobicContact CD2-CE2 4.31Å; F43-F390 HydrophobicContact CD1-CE2 4.31Å; F43-F390 HydrophobicContact CD2-CZ 4.43Å; F43-F390 HydrophobicContact CE1-CE2 4.36Å; F43-F390 HydrophobicContact CE1-CZ 4.49Å; F43-F390 HydrophobicContact CE2-CZ 4.22Å; F43-F390 HydrophobicContact CG-CE2 4.47Å; F43-F390 HydrophobicContact CZ-CZ 4.24Å; V74-F390 HydrophobicContact CB-CE1 4.26Å; V74-F390 HydrophobicContact CG2-CE1 3.75Å; V74-F390 HydrophobicContact CG2-CZ 3.94Å; W76-F390 HydrophobicContact CH2-CD2 4.21Å; W76-F390 HydrophobicContact CH2-CE2 4.41Å; W76-F390 HydrophobicContact CZ2-CB 4.23Å; W76-F390 HydrophobicContact CZ2-CD1 4Å; W76-F390 AromaticContact CZ2-CD2 3.62Å; W76-F390 HydrophobicContact CZ2-CD2 3.62Å; W76-F390 HydrophobicContact CZ2-CE1 4.23Å; W76-F390 AromaticContact CZ2-CE2 3.86Å; W76-F390 HydrophobicContact CZ2-CE2 3.86Å; W76-F390 AromaticContact CZ2-CG 3.69Å; W76-F390 HydrophobicContact CZ2-CG 3.69Å; W76-F390 HydrophobicContact CZ2-CZ 4.17Å; C375-F390 VanDerWaalsContact O-CA 3.31Å; C375-F390 WeakPolarHBondContact O-CA 3.42Å; L376-F390 HydrophobicContact CD2-CB 3.95Å; L376-F390 HydrophobicContact CD2-CD2 4.06Å; F390-T392 HydrophobicContact CE1-CG2 3.53Å; F390-T392 HydrophobicContact CZ-CG2 3.6Å
391M97.1Very high92.2Very high1 Ų151.3 Ų51.31%0.00526%0.263CS..EExtended strand (participates in β ladder)trans-141.1158175.5-54.71768200110.1P14 K16 S374 C375 M377P14-M391 HydrophobicContact CB-CE 3.91Å; P14-M391 HydrophobicContact CG-CE 4.22Å; P14-M391 WeakPolarHBondContact O-CE 3.38Å; K16-M391 HydrophobicContact CB-CE 4.27Å; K16-M391 HydrophobicContact CB-CG 3.87Å; K16-M391 HydrophobicContact CB-SD 4.36Å; S374-M391 CarbonylContact C-O 3.53Å; S374-M391 WeakPolarHBondContact CA-O 3.26Å; C375-M391 PolarHBondContact N-O 3.1Å; C375-M391 PolarHBondContact O-N 2.99Å; M377-M391 HydrophobicContact CE-CG 4.43Å; M377-M391 HydrophobicContact CE-SD 3.34Å; M377-M391 WeakPolarHBondContact CE-SD 3.32Å; M377-M391 HydrophobicContact SD-SD 4.02Å
392T96Very high89.8Confident36 Ų3646.5 Ų46.522%0.22126%0.264CS..EExtended strand (participates in β ladder)trans-129.4149.5171630000110.2Q372 F373 F390Q372-T392 PolarHBondContact NE2-OG1 2.98Å; F373-T392 CarbonylContact O-C 3.49Å; F373-T392 VanDerWaalsContact O-CA 3.25Å; F373-T392 WeakPolarHBondContact O-CA 3.46Å; F390-T392 HydrophobicContact CE1-CG2 3.53Å; F390-T392 HydrophobicContact CZ-CG2 3.6Å
393F95.1Very high87Confident6 Ų644.9 Ų44.93%0.02626%0.26CS..EExtended strand (participates in β ladder)trans-157.3160.9177.556-89.9000110.3P14 L321 V336 I354 L364 F373 C375 D397 V398P14-F393 HydrophobicContact CG-CB 4.48Å; L321-F393 HydrophobicContact CD1-CE2 4.17Å; L321-F393 HydrophobicContact CD2-CE2 4.36Å; L321-F393 HydrophobicContact CD2-CZ 4.24Å; V336-F393 HydrophobicContact CG1-CE2 4.12Å; V336-F393 HydrophobicContact CG1-CZ 4.33Å; V336-F393 HydrophobicContact CG2-CE1 4.3Å; V336-F393 HydrophobicContact CG2-CE2 4.18Å; V336-F393 HydrophobicContact CG2-CZ 3.78Å; I354-F393 HydrophobicContact CD1-CD1 4.48Å; I354-F393 HydrophobicContact CD1-CE1 4.09Å; L364-F393 HydrophobicContact CD2-CE1 4.49Å; L364-F393 HydrophobicContact CD2-CZ 3.97Å; F373-F393 HydrophobicContact CB-CD2 3.84Å; F373-F393 HydrophobicContact CB-CE1 4.21Å; F373-F393 HydrophobicContact CB-CE2 3.44Å; F373-F393 VanDerWaalsContact CB-CE2 3.44Å; F373-F393 HydrophobicContact CB-CG 4.37Å; F373-F393 HydrophobicContact CB-CZ 3.65Å; F373-F393 HydrophobicContact CD2-CD2 4.08Å; F373-F393 AromaticContact CD2-CE2 3.93Å; F373-F393 HydrophobicContact CD2-CE2 3.93Å; F373-F393 HydrophobicContact CG-CD2 4.32Å; F373-F393 AromaticContact CG-CE2 3.85Å; F373-F393 HydrophobicContact CG-CE2 3.85Å; F373-F393 HydrophobicContact CG-CZ 4.4Å; F373-F393 PolarHBondContact N-O 2.89Å; F373-F393 PolarHBondContact O-N 2.63Å; C375-F393 HydrophobicContact CB-CE1 4.39Å; F393-D397 HydrophobicContact CB-CB 4.29Å; F393-V398 HydrophobicContact CD2-CG2 3.75Å; F393-V398 HydrophobicContact CE2-CG2 3.78Å
394S93.9Very high84.1Confident33 Ų3353.4 Ų53.423%0.23129%0.293CS..EExtended strand (participates in β ladder)trans-100.1166.1178.568.40000112.1N396 D397 V398S394-N396 PolarHBondContact O-N 3.42Å; S394-N396 PolarHBondContact OG-N 2.66Å; S394-D397 WeakPolarHBondContact CB-OD2 3.43Å; S394-D397 PolarHBondContact N-OD2 3.16Å; S394-D397 WeakPolarHBondContact O-CB 3.31Å; S394-D397 PolarHBondContact O-N 3.49Å; S394-D397 VanDerWaalsContact O-N 3.13Å; S394-D397 PolarHBondContact OG-N 3.09Å; S394-D397 PolarHBondContact OG-OD2 2.81Å; S394-V398 PolarHBondContact O-N 3.44Å
395L93.4Very high81.2Confident10 Ų1060.3 Ų60.35%0.05232%0.323CS..Hα-helixtrans-58.2-37.2170.6-174.458.4000111.7F291 P294 W319 L338 F373 D397 V398 M399F291-L395 HydrophobicContact CE2-CD1 4.13Å; F291-L395 HydrophobicContact CE2-CD2 4.19Å; F291-L395 HydrophobicContact CZ-CD1 3.91Å; P294-L395 HydrophobicContact CG-CD2 3.55Å; W319-L395 HydrophobicContact CZ3-CD2 4.19Å; L338-L395 HydrophobicContact CD1-CD1 4.26Å; L338-L395 HydrophobicContact CD2-CD1 4.06Å; F373-L395 HydrophobicContact CE2-CB 3.93Å; F373-L395 HydrophobicContact CE2-CD1 4.3Å; L395-D397 VanDerWaalsContact C-N 3.28Å; L395-D397 PolarHBondContact O-N 2.94Å; L395-V398 WeakPolarHBondContact O-CB 3.46Å; L395-V398 PolarHBondContact O-N 3.08Å; L395-V398 VanDerWaalsContact O-N 3.13Å; L395-M399 HydrophobicContact CD1-CG 4.28Å; L395-M399 HydrophobicContact CD1-SD 4.34Å; L395-M399 HydrophobicContact CD2-SD 4.16Å; L395-M399 HydrophobicContact CG-CG 4.22Å; L395-M399 HydrophobicContact CG-SD 3.85Å; L395-M399 WeakPolarHBondContact O-CG 3.4Å; L395-M399 PolarHBondContact O-N 2.84Å
396N91.2Very high78.2Confident107 Ų10767.3 Ų67.357%0.57236%0.355SS*.Hα-helixtrans-61.3-36.5177.1-74.8-33.8000112.2S394 V398 M399 Q400S394-N396 PolarHBondContact O-N 3.42Å; S394-N396 PolarHBondContact OG-N 2.66Å; N396-V398 VanDerWaalsContact C-N 3.25Å; N396-V398 PolarHBondContact O-N 3.03Å; N396-M399 PolarHBondContact O-N 2.98Å; N396-Q400 WeakPolarHBondContact O-CB 3.07Å; N396-Q400 WeakPolarHBondContact O-CG 3.38Å; N396-Q400 PolarHBondContact O-N 3.27Å; N396-Q400 PolarHBondContact O-NE2 3.29Å
397D90.8Very high75.2Confident59 Ų5975.1 Ų75.132%0.31639%0.388SS..Hα-helixtrans-64.9-33.8177.4-61.3-46.2000111.9R352 F393 S394 L395R352-D397 PolarHBondContact NH2-O 2.94Å; F393-D397 HydrophobicContact CB-CB 4.29Å; S394-D397 WeakPolarHBondContact CB-OD2 3.43Å; S394-D397 PolarHBondContact N-OD2 3.16Å; S394-D397 WeakPolarHBondContact O-CB 3.31Å; S394-D397 PolarHBondContact O-N 3.49Å; S394-D397 VanDerWaalsContact O-N 3.13Å; S394-D397 PolarHBondContact OG-N 3.09Å; S394-D397 PolarHBondContact OG-OD2 2.81Å; L395-D397 VanDerWaalsContact C-N 3.28Å; L395-D397 PolarHBondContact O-N 2.94Å
398V90.7Very high72.2Confident16 Ų1682.5 Ų82.510%0.09742%0.42CS..Hα-helixtrans-75-43.3175.8-176.20000111L321 V336 L338 F393 S394 L395 N396 Q400L321-V398 HydrophobicContact CD1-CG2 4.31Å; V336-V398 HydrophobicContact CB-CG2 4.45Å; V336-V398 HydrophobicContact CG1-CG1 3.98Å; V336-V398 HydrophobicContact CG1-CG2 3.8Å; L338-V398 HydrophobicContact CB-CG1 4.07Å; F393-V398 HydrophobicContact CD2-CG2 3.75Å; F393-V398 HydrophobicContact CE2-CG2 3.78Å; S394-V398 PolarHBondContact O-N 3.44Å; L395-V398 WeakPolarHBondContact O-CB 3.46Å; L395-V398 PolarHBondContact O-N 3.08Å; L395-V398 VanDerWaalsContact O-N 3.13Å; N396-V398 VanDerWaalsContact C-N 3.25Å; N396-V398 PolarHBondContact O-N 3.03Å; V398-Q400 PolarHBondContact O-N 2.69Å
399M87.6Confident69.2Low79 Ų7991.2 Ų91.239%0.38946%0.463SS..Hα-helixtrans-74.7-20.9-176.5-71.9-175.763.900114.5L338 L395 N396 T401L338-M399 HydrophobicContact CD2-CG 3.92Å; L395-M399 HydrophobicContact CD1-CG 4.28Å; L395-M399 HydrophobicContact CD1-SD 4.34Å; L395-M399 HydrophobicContact CD2-SD 4.16Å; L395-M399 HydrophobicContact CG-CG 4.22Å; L395-M399 HydrophobicContact CG-SD 3.85Å; L395-M399 WeakPolarHBondContact O-CG 3.4Å; L395-M399 PolarHBondContact O-N 2.84Å; N396-M399 PolarHBondContact O-N 2.98Å; M399-T401 VanDerWaalsContact C-N 3.33Å; M399-T401 PolarHBondContact O-N 3.29Å
400Q71.4Confident66.3Low109 Ų109101.2 Ų101.251%0.50952%0.523SS..  trans-67.686.7178.9-80.6173.947.800111.8R352 N396 V398R352-Q400 PolarHBondContact NH1-O 3.29Å; N396-Q400 WeakPolarHBondContact O-CB 3.07Å; N396-Q400 WeakPolarHBondContact O-CG 3.38Å; N396-Q400 PolarHBondContact O-N 3.27Å; N396-Q400 PolarHBondContact O-NE2 3.29Å; V398-Q400 PolarHBondContact O-N 2.69Å
401T53.1Low64.7Low120 Ų120105.9 Ų105.974%0.73655%0.548SS*.  trans-71.8125.9162.953.30000108.7M399 D403M399-T401 VanDerWaalsContact C-N 3.33Å; M399-T401 PolarHBondContact O-N 3.29Å; T401-D403 PolarHBondContact O-N 2.97Å
402G45.3Very low63Low75 Ų75111.4 Ų111.477%0.77358%0.576SS**SBendtrans-67.357.5-169.600000117.1
403D37.7Very low61.2Low128 Ų128115.6 Ų115.668%0.68460%0.596SS**  trans-11559172.7-88.9-35.5000111.3T401 K405T401-D403 PolarHBondContact O-N 2.97Å; D403-K405 PolarHBondContact O-N 3.29Å
404K36.4Very low59.2Low210 Ų210122.1 Ų122.191%0.91363%0.63SS**  trans-76.778.8152.4-83.1-172.9178.5176.70108E406K404-E406 PolarHBondContact O-N 2.55Å; K404-E406 VanDerWaalsContact O-N 3.13Å
405K35.4Very low57Low179 Ų179127.6 Ų127.678%0.77865%0.654SS**  trans-66.9106.9160.6-82.2-177.7179.6172.20107.4D403 K407D403-K405 PolarHBondContact O-N 3.29Å; K405-K407 PolarHBondContact O-N 3.49Å
406E34.5Very low54.6Low174 Ų174135.5 Ų135.581%0.81370%0.695SS**  trans-50.9114.1166.4-77.2-179.6155.100108.9K404 K408K404-E406 PolarHBondContact O-N 2.55Å; K404-E406 VanDerWaalsContact O-N 3.13Å; E406-K408 VanDerWaalsContact C-N 3.28Å; E406-K408 PolarHBondContact O-N 3.4Å
407K35.2Very low52Low202 Ų202137.5 Ų137.588%0.87870%0.703SS**  trans-63.997.2158.4-81.5-178.2176.8176.40106.3K405 M409K405-K407 PolarHBondContact O-N 3.49Å; K407-M409 PolarHBondContact O-N 3.18Å
408K34.6Very low49Very low182 Ų182143.5 Ų143.579%0.79173%0.733SS**  trans-61107.4158.2-81.7-175.6175.1179.10106.9E406 V410E406-K408 VanDerWaalsContact C-N 3.28Å; E406-K408 PolarHBondContact O-N 3.4Å; K408-V410 PolarHBondContact O-N 2.89Å
409M35.8Very low45.5Very low183 Ų183154.2 Ų154.290%0.90179%0.786SS**  trans-61123158.4-69.9-177-175.200106.5K407K407-M409 PolarHBondContact O-N 3.18Å
410V39.5Very low41.7Very low209 Ų209161 Ų161100%1.26782%0.822SS**  trans-71.80172.1174.10000108.9K408K408-V410 PolarHBondContact O-N 2.89Å

Retrieved 410 of 410 residues in 183.8 ms (Link to these results)

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