A0A5K4F7H2_SCHMA Loading...

Myeloid-derived growth factor

AlphaFold DB , UniProt , Accession A0A5K4F7H2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 156 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
1M59Low59.1Low244 Ų244155.2 Ų155.2100%1.20285%0.853SS**  01120-90.7173.483.800107.7
2L44.9Very low58.7Low167 Ų167154.8 Ų154.887%0.87485%0.847SS**  trans-93.3127.2-174.6-170.778.9000107.7
3T59.6Low58.1Low138 Ų138154.6 Ų154.685%0.84785%0.845SS**  trans-136.7102.8166.9-30000109.4
4L52.9Low57.4Low145 Ų145151 Ų15176%0.75984%0.836SS**  trans-77.9121179.1-170.577.6000108.4L6L4-L6 PolarHBondContact O-N 2.88Å
5L59.4Low56.7Low169 Ų169149.8 Ų149.889%0.88584%0.835SS**  trans-77.8111.7175.4-83146.7000109.4
6L62.9Low55.9Low147 Ų147152.9 Ų152.977%0.7784%0.838SS**  trans-70.2125177-89.693.6000111.6L4 T8L4-L6 PolarHBondContact O-N 2.88Å; L6-T8 PolarHBondContact O-N 3.19Å
7F56.8Low55Low207 Ų207147.8 Ų147.891%0.90883%0.828SS**  trans-59.5119.1159.5-89.1-103.5000109.9
8T62.1Low55Low125 Ų125146 Ų14677%0.76782%0.817SS**  trans-114.8109164.934.10000108.5L6 I10L6-T8 PolarHBondContact O-N 3.19Å; T8-I10 PolarHBondContact O-N 2.9Å
9A65.7Low55.7Low97 Ų97141.9 Ų141.980%0.80280%0.799SS**  trans-67.1118.8175.500000109.3C11A9-C11 PolarHBondContact O-N 2.96Å
10I66.7Low57.2Low151 Ų151138.3 Ų138.377%0.77478%0.783SS**  trans-81.2107.4174.1-62.1169.2000107T8 L12T8-I10 PolarHBondContact O-N 2.9Å; I10-L12 PolarHBondContact O-N 3.16Å
11C60.2Low58.9Low117 Ų117134.1 Ų134.179%0.79176%0.763SS**  trans-70.6110.1166.8-70.90000108.8A9 D13A9-C11 PolarHBondContact O-N 2.96Å; C11-D13 PolarHBondContact O-N 3.03Å
12L53.8Low60.7Low151 Ų151125 Ų12579%0.79172%0.719SS**  trans-81.292.9167.8-79.6159.7000108.8I10 S14I10-L12 PolarHBondContact O-N 3.16Å; L12-S14 PolarHBondContact O-N 2.89Å
13D51.7Low63.2Low152 Ų152122.7 Ų122.781%0.81370%0.701SS**  trans-70.596.8165.4-91.8-34000109.3C11 T15C11-D13 PolarHBondContact O-N 3.03Å; D13-T15 PolarHBondContact O-N 2.81Å
14S48.4Very low65Low104 Ų104119.8 Ų119.873%0.72768%0.677SS**  trans-84.386173.3-55.80000109.3L12L12-S14 PolarHBondContact O-N 2.89Å
15T46.6Very low67.2Low133 Ų133118.7 Ų118.782%0.81667%0.668SS**  trans-99.361.1163.750.10000110D13 G17D13-T15 PolarHBondContact O-N 2.81Å; T15-G17 PolarHBondContact O-N 3.49Å
16F43.4Very low69Low200 Ų200112.1 Ų112.188%0.87763%0.632SS**  trans-78.673.9165.7-115.4-91.9000108.8D18F16-D18 VanDerWaalsContact C-N 3.25Å; F16-D18 PolarHBondContact O-N 2.83Å
17G40.4Very low70.7Confident66 Ų66107.6 Ų107.668%0.6861%0.613SS**  trans-8368.8168.300000110T15 S19T15-G17 PolarHBondContact O-N 3.49Å; G17-S19 PolarHBondContact O-N 3.38Å
18D54.8Low72.7Confident115 Ų11597.8 Ų97.862%0.61557%0.57SS**  trans-7674.5165.2-166.815.2000108.2F16 S20 R41F16-D18 VanDerWaalsContact C-N 3.25Å; F16-D18 PolarHBondContact O-N 2.83Å; D18-S20 PolarHBondContact O-N 2.87Å; D18-S20 VanDerWaalsContact O-N 3.11Å; D18-R41 IonicContact OD1-NH2 2.71Å
19S68.7Low74.4Confident68 Ų6895.2 Ų95.248%0.47655%0.549SS..  trans-69.2109.417356.70000107.3G17 S21 R41G17-S19 PolarHBondContact O-N 3.38Å; S19-S21 PolarHBondContact O-N 3.08Å; S19-R41 VanDerWaalsContact O-CZ 3.29Å; S19-R41 PolarHBondContact O-NH1 3.16Å; S19-R41 PolarHBondContact O-NH2 3.03Å
20S86.5Confident75.9Confident69 Ų6991.7 Ų91.748%0.48352%0.518SS..SBendtrans-58.4-14.3177.460.90000112.9D18 R41 S65 K66D18-S20 PolarHBondContact O-N 2.87Å; D18-S20 VanDerWaalsContact O-N 3.11Å; S20-R41 PolarHBondContact O-NH1 3.11Å; S20-R41 VanDerWaalsContact O-NH1 3.17Å; S20-S65 CarbonylContact O-C 3.52Å; S20-S65 VanDerWaalsContact O-CA 3.28Å; S20-S65 WeakPolarHBondContact O-CA 3.46Å; S20-K66 PolarHBondContact O-N 3.45Å
21S92.7Very high77.4Confident52 Ų5286.9 Ų86.936%0.36451%0.506SS..EExtended strand (participates in β ladder)trans-137.2149.8179.962.20000113.3S19 L64 S65S19-S21 PolarHBondContact O-N 3.08Å; S21-L64 WeakPolarHBondContact CA-O 3.49Å; S21-S65 WeakPolarHBondContact CB-OG 3.35Å
22I96.3Very high79.1Confident53 Ų5382.4 Ų82.427%0.27248%0.48SS..EExtended strand (participates in β ladder)trans-117148.8167.158.2163.6000109.6I39 E40 R41 I63 L64I22-I39 HydrophobicContact CB-CD1 4.5Å; I22-I39 HydrophobicContact CD1-CD1 3.84Å; I22-I39 HydrophobicContact CD1-CG1 3.59Å; I22-I39 HydrophobicContact CG1-CD1 3.77Å; I22-I39 HydrophobicContact CG1-CG1 4.1Å; I22-E40 WeakPolarHBondContact CD1-O 3.29Å; I22-R41 HydrophobicContact CD1-CB 3.82Å; I22-R41 HydrophobicContact CD1-CG 4.47Å; I22-R41 HydrophobicContact CG1-CB 4.39Å; I22-I63 VanDerWaalsContact O-CA 3.29Å; I22-I63 WeakPolarHBondContact O-CA 3.38Å; I22-L64 HydrophobicContact CD1-CB 4.38Å; I22-L64 HydrophobicContact CG1-CB 3.94Å; I22-L64 PolarHBondContact N-O 2.91Å; I22-L64 PolarHBondContact O-N 2.83Å
23K97.5Very high81.1Confident117 Ų11782 Ų8251%0.50947%0.471SS..EExtended strand (participates in β ladder)trans-126.7138.7-179-177.2-176.9170.8-160.20110.7E25 H61 M62 I63K23-E25 WeakPolarHBondContact CE-OE1 3.49Å; K23-E25 IonicContact NZ-OE1 2.83Å; K23-E25 PolarHBondContact NZ-OE1 3.18Å; K23-H61 HydrophobicContact CG-CB 4.3Å; K23-M62 CarbonylContact C-O 3.58Å; K23-M62 VanDerWaalsContact CA-O 3.3Å; K23-M62 WeakPolarHBondContact CA-O 3.27Å; K23-I63 HydrophobicContact CB-CG1 4.18Å; K23-I63 HydrophobicContact CG-CG1 4.02Å
24K98.3Very high83.3Confident78 Ų7881.5 Ų81.534%0.33946%0.462SS..EExtended strand (participates in β ladder)trans-127125.5172.9-178.5-171.8-179.9-166.20110S37 T38 I39 H61 M62K24-S37 PolarHBondContact NZ-OG 3.25Å; K24-T38 VanDerWaalsContact CD-O 3.22Å; K24-T38 WeakPolarHBondContact CD-O 3.23Å; K24-T38 PolarHBondContact NZ-O 3.01Å; K24-I39 HydrophobicContact CB-CB 4.47Å; K24-I39 HydrophobicContact CB-CD1 3.87Å; K24-I39 HydrophobicContact CB-CG1 4.22Å; K24-H61 CarbonylContact O-C 3.54Å; K24-H61 WeakPolarHBondContact O-CA 3.43Å; K24-H61 WeakPolarHBondContact O-CB 3.4Å; K24-M62 PolarHBondContact N-O 2.84Å; K24-M62 PolarHBondContact O-N 2.93Å
25E98.3Very high85.7Confident122 Ų12279.7 Ų79.757%0.5744%0.44SS*.EExtended strand (participates in β ladder)trans-91.1148.1172.9-58.1-162.7151.200111.2K23 W60 H61K23-E25 WeakPolarHBondContact CE-OE1 3.49Å; K23-E25 IonicContact NZ-OE1 2.83Å; K23-E25 PolarHBondContact NZ-OE1 3.18Å; E25-W60 WeakPolarHBondContact CA-O 3.39Å; E25-H61 HydrophobicContact CG-CB 4.31Å
26F98.3Very high88.2Confident30 Ų3077 Ų7713%0.13243%0.426CS..EExtended strand (participates in β ladder)trans-154.8169.2175.670.4-74.4000110.9V28 F48 Y50 W60 M62 V77F26-V28 HydrophobicContact CD2-CG2 4.46Å; F26-V28 HydrophobicContact CE2-CG2 3.67Å; F26-V28 HydrophobicContact CZ-CG2 4.26Å; F26-F48 AromaticContact CE2-CD1 3.93Å; F26-F48 HydrophobicContact CE2-CD1 3.93Å; F26-F48 HydrophobicContact CE2-CE1 4.18Å; F26-F48 AromaticContact CZ-CD1 3.66Å; F26-F48 HydrophobicContact CZ-CD1 3.66Å; F26-F48 HydrophobicContact CZ-CE1 4.02Å; F26-Y50 HydrophobicContact CE2-CE1 4.07Å; F26-W60 HydrophobicContact CD1-CB 4.07Å; F26-W60 HydrophobicContact CD2-CB 4.46Å; F26-W60 HydrophobicContact CE1-CB 3.52Å; F26-W60 HydrophobicContact CE2-CB 3.98Å; F26-W60 HydrophobicContact CZ-CB 3.47Å; F26-W60 VanDerWaalsContact CZ-CB 3.47Å; F26-W60 HydrophobicContact CZ-CG 4.29Å; F26-W60 PolarHBondContact N-O 2.84Å; F26-W60 PolarHBondContact O-N 2.8Å; F26-W60 VanDerWaalsContact O-O 3.05Å; F26-M62 HydrophobicContact CD1-CG 4.2Å; F26-M62 HydrophobicContact CE1-CG 3.69Å; F26-V77 HydrophobicContact CE1-CG1 4.3Å; F26-V77 HydrophobicContact CZ-CG1 4.01Å
27S98Very high90.8Very high53 Ų5367.8 Ų67.837%0.37139%0.387SS..EExtended strand (participates in β ladder)trans-106.2128.5172.7-620000110.4Y50 E58S27-Y50 PolarHBondContact O-OH 2.86Å; S27-E58 CarbonylContact C-O 3.52Å; S27-E58 VanDerWaalsContact CA-O 3.29Å; S27-E58 WeakPolarHBondContact CA-O 3.5Å
28V98.4Very high93.6Very high0 Ų067 Ų670%037%0.369CS..EExtended strand (participates in β ladder)trans-75.8120.9164.8167.40000107.9F26 F48 Y50 N57 E58 W60 I87 F89F26-V28 HydrophobicContact CD2-CG2 4.46Å; F26-V28 HydrophobicContact CE2-CG2 3.67Å; F26-V28 HydrophobicContact CZ-CG2 4.26Å; V28-F48 HydrophobicContact CG2-CE1 4.42Å; V28-Y50 WeakPolarHBondContact CA-OH 3.15Å; V28-Y50 HydrophobicContact CB-CE2 4.28Å; V28-Y50 HydrophobicContact CG1-CD2 4.1Å; V28-Y50 HydrophobicContact CG1-CE2 3.7Å; V28-Y50 HydrophobicContact CG2-CE1 4.28Å; V28-Y50 HydrophobicContact CG2-CE2 4.39Å; V28-N57 VanDerWaalsContact O-CA 3.32Å; V28-N57 WeakPolarHBondContact O-CA 3.47Å; V28-E58 PolarHBondContact N-O 3.19Å; V28-E58 PolarHBondContact O-N 3.41Å; V28-E58 VanDerWaalsContact O-N 3.11Å; V28-W60 HydrophobicContact CB-CG 4.29Å; V28-W60 HydrophobicContact CG2-CB 4.1Å; V28-W60 HydrophobicContact CG2-CD2 3.73Å; V28-W60 HydrophobicContact CG2-CG 3.47Å; V28-W60 VanDerWaalsContact CG2-CG 3.47Å; V28-I87 HydrophobicContact CG1-CG1 4.2Å; V28-I87 HydrophobicContact CG1-CG2 4.17Å; V28-F89 HydrophobicContact CG1-CE1 4.05Å; V28-F89 HydrophobicContact CG1-CZ 3.94Å
29Q98Very high95.7Very high71 Ų7162 Ų6233%0.33234%0.342SS..  trans-108.8114.9-173.9-61.5-179.28.500110.4Y35 Y50 C52Q29-Y35 HydrophobicContact CB-CD2 4.32Å; Q29-Y35 HydrophobicContact CB-CE2 3.87Å; Q29-Y35 VanDerWaalsContact OE1-CE1 3.24Å; Q29-Y35 VanDerWaalsContact OE1-CZ 3.28Å; Q29-Y35 PolarHBondContact OE1-OH 3.27Å; Q29-Y50 PolarHBondContact N-OH 3.12Å; Q29-Y50 VanDerWaalsContact N-OH 3.08Å; Q29-C52 PolarHBondContact O-SG 2.87Å; Q29-C52 VanDerWaalsContact O-SG 3.38Å
30P97.6Very high96.9Very high24 Ų2463.5 Ų63.516%0.15634%0.341CS..  trans-71.5165.7172.331.4-33.3000111.9Q53 G54 N57 I87P30-Q53 VanDerWaalsContact CB-C 3.49Å; P30-G54 VanDerWaalsContact CB-N 3.27Å; P30-G54 WeakPolarHBondContact CB-O 3.25Å; P30-G54 WeakPolarHBondContact CG-O 3.34Å; P30-N57 VanDerWaalsContact CD-OD1 3.31Å; P30-N57 WeakPolarHBondContact CD-OD1 3.29Å; P30-I87 HydrophobicContact CB-CD1 4.32Å; P30-I87 HydrophobicContact CG-CD1 4.29Å
31G96.8Very high97.2Very high49 Ų4961.8 Ų61.851%0.50532%0.324SS..SBendtrans130.913174.300000114.5K33 C52G31-K33 PolarHBondContact O-N 3.17Å; G31-C52 PolarHBondContact N-O 3.38Å
32G95.6Very high97Very high24 Ų2463.7 Ų63.725%0.24733%0.331CS..SBendtrans72.86.8175.400000115E51 C52 Q53G32-E51 WeakPolarHBondContact O-CG 3.47Å; G32-C52 PolarHBondContact N-O 3.08Å; G32-Q53 VanDerWaalsContact N-NE2 3.15Å
33K97.2Very high96.7Very high141 Ų14163.6 Ų63.661%0.61334%0.343SS*.  trans-87.1145.1171.6-65.3-179.8-176.8177.90109.4G31 Y35G31-K33 PolarHBondContact O-N 3.17Å; K33-Y35 HydrophobicContact CB-CD2 4.29Å; K33-Y35 HydrophobicContact CB-CE2 3.6Å; K33-Y35 VanDerWaalsContact O-CD2 3.23Å; K33-Y35 WeakPolarHBondContact O-CD2 3.29Å
34K98.2Very high96.5Very high143 Ų14358.3 Ų58.362%0.62232%0.32SS*.EExtended strand (participates in β ladder)trans-80128.7172.5-170.9172.1-69175.10109.6T49 Y50K34-T49 HydrophobicContact CD-CG2 3.89Å; K34-T49 HydrophobicContact CG-CG2 3.74Å; K34-Y50 WeakPolarHBondContact CA-O 3.31Å
35Y98.6Very high96.4Very high65 Ų6558.8 Ų58.826%0.25532%0.322SS..EExtended strand (participates in β ladder)trans-125.7156.3177.8-69.1-84.3000110.5Q29 K33 T49 Y50Q29-Y35 HydrophobicContact CB-CD2 4.32Å; Q29-Y35 HydrophobicContact CB-CE2 3.87Å; Q29-Y35 VanDerWaalsContact OE1-CE1 3.24Å; Q29-Y35 VanDerWaalsContact OE1-CZ 3.28Å; Q29-Y35 PolarHBondContact OE1-OH 3.27Å; K33-Y35 HydrophobicContact CB-CD2 4.29Å; K33-Y35 HydrophobicContact CB-CE2 3.6Å; K33-Y35 VanDerWaalsContact O-CD2 3.23Å; K33-Y35 WeakPolarHBondContact O-CD2 3.29Å; Y35-T49 CarbonylContact O-C 3.59Å; Y35-T49 VanDerWaalsContact O-CA 3.3Å; Y35-T49 WeakPolarHBondContact O-CA 3.36Å; Y35-Y50 VanDerWaalsContact CB-CZ 3.43Å; Y35-Y50 WeakPolarHBondContact CB-OH 3.38Å; Y35-Y50 HydrophobicContact CD2-CE2 4.01Å; Y35-Y50 HydrophobicContact CG-CE2 4.33Å; Y35-Y50 PolarHBondContact N-O 3.32Å; Y35-Y50 PolarHBondContact O-N 2.71Å
36S98.4Very high96.4Very high76 Ų7653 Ų5353%0.53130%0.295SS..EExtended strand (participates in β ladder)trans-135.5145.8173.4-57.10000111.7F48 T49S36-F48 CarbonylContact C-O 3.51Å; S36-F48 WeakPolarHBondContact CA-O 3.23Å; S36-T49 PolarHBondContact OG-OG1 2.95Å
37S98.6Very high96.5Very high8 Ų852.6 Ų52.66%0.05630%0.295CS..EExtended strand (participates in β ladder)trans-129.6131.2168.1-172.30000109.2K24 T47 F48K24-S37 PolarHBondContact NZ-OG 3.25Å; S37-T47 WeakPolarHBondContact O-CA 3.3Å; S37-F48 PolarHBondContact N-O 3.23Å; S37-F48 PolarHBondContact O-N 2.84Å
38T98.5Very high96.5Very high50 Ų5050 Ų5031%0.30728%0.278SS..EExtended strand (participates in β ladder)trans-116.9140.6179.4-56.50000110.9K24 K45 C46 T47K24-T38 VanDerWaalsContact CD-O 3.22Å; K24-T38 WeakPolarHBondContact CD-O 3.23Å; K24-T38 PolarHBondContact NZ-O 3.01Å; T38-K45 HydrophobicContact CG2-CB 3.92Å; T38-K45 HydrophobicContact CG2-CG 4.22Å; T38-C46 CarbonylContact C-O 3.48Å; T38-C46 VanDerWaalsContact CA-O 3.27Å; T38-C46 WeakPolarHBondContact CA-O 3.36Å; T38-T47 WeakPolarHBondContact OG1-CG2 3.48Å; T38-T47 PolarHBondContact OG1-OG1 3.44Å
39I98.2Very high96.5Very high9 Ų951.4 Ų51.45%0.04629%0.286CS..EExtended strand (participates in β ladder)trans-120.4143.2166.2-167.4169.9000108.5I22 K24 C46 M62 L64I22-I39 HydrophobicContact CB-CD1 4.5Å; I22-I39 HydrophobicContact CD1-CD1 3.84Å; I22-I39 HydrophobicContact CD1-CG1 3.59Å; I22-I39 HydrophobicContact CG1-CD1 3.77Å; I22-I39 HydrophobicContact CG1-CG1 4.1Å; K24-I39 HydrophobicContact CB-CB 4.47Å; K24-I39 HydrophobicContact CB-CD1 3.87Å; K24-I39 HydrophobicContact CB-CG1 4.22Å; I39-C46 HydrophobicContact CG2-CB 3.93Å; I39-C46 PolarHBondContact N-O 3.29Å; I39-C46 PolarHBondContact O-N 3.26Å; I39-M62 HydrophobicContact CB-CB 4.23Å; I39-M62 HydrophobicContact CD1-CB 4.36Å; I39-M62 HydrophobicContact CG2-CB 3.97Å; I39-M62 HydrophobicContact CG2-CE 3.96Å; I39-M62 HydrophobicContact CG2-SD 4.4Å; I39-L64 HydrophobicContact CD1-CB 4.21Å; I39-L64 HydrophobicContact CG1-CB 4.39Å; I39-L64 HydrophobicContact CG2-CB 3.98Å
40E95.8Very high96.5Very high99 Ų9948.2 Ų48.246%0.46327%0.271SS..EExtended strand (participates in β ladder)trans-136.4135.9-172.9-177.6171.7-17500111.5I22 I44 K45I22-E40 WeakPolarHBondContact CD1-O 3.29Å; E40-I44 VanDerWaalsContact CA-O 3.3Å; E40-I44 WeakPolarHBondContact CA-O 3.47Å; E40-K45 HydrophobicContact CB-CG 4.04Å; E40-K45 HydrophobicContact CG-CG 3.76Å; E40-K45 VanDerWaalsContact OE1-CE 3.28Å; E40-K45 WeakPolarHBondContact OE1-CE 3.33Å; E40-K45 WeakPolarHBondContact OE2-CE 3.48Å; E40-K45 IonicContact OE2-NZ 3.12Å
41R91.6Very high96.6Very high33 Ų3349.4 Ų49.413%0.12527%0.274CS..EExtended strand (participates in β ladder)trans-149.6139.3173.2-169.7-172.3175.51395108.9D18 S19 S20 I22 G43 I44 L64D18-R41 IonicContact OD1-NH2 2.71Å; S19-R41 VanDerWaalsContact O-CZ 3.29Å; S19-R41 PolarHBondContact O-NH1 3.16Å; S19-R41 PolarHBondContact O-NH2 3.03Å; S20-R41 PolarHBondContact O-NH1 3.11Å; S20-R41 VanDerWaalsContact O-NH1 3.17Å; I22-R41 HydrophobicContact CD1-CB 3.82Å; I22-R41 HydrophobicContact CD1-CG 4.47Å; I22-R41 HydrophobicContact CG1-CB 4.39Å; R41-G43 PolarHBondContact O-N 2.9Å; R41-G43 VanDerWaalsContact O-N 3.15Å; R41-I44 PolarHBondContact N-O 3.45Å; R41-I44 WeakPolarHBondContact O-CA 3.32Å; R41-I44 WeakPolarHBondContact O-CB 3Å; R41-I44 PolarHBondContact O-N 2.81Å; R41-L64 HydrophobicContact CB-CD2 3.51Å; R41-L64 HydrophobicContact CB-CG 4.07Å
42D89.4Confident96.7Very high92 Ų9247 Ų4749%0.49225%0.25SS..THydrogen-bonded Turntrans54.534.8174.5-54.3-40.1000113.5I44 K66 Y73D42-I44 PolarHBondContact O-N 2.96Å; D42-K66 WeakPolarHBondContact OD2-CE 3.31Å; D42-K66 IonicContact OD2-NZ 3.9Å; D42-K66 PolarHBondContact OD2-NZ 2.88Å; D42-Y73 PolarHBondContact OD2-OH 2.86Å
43G89.9Confident96.8Very high52 Ų5249.6 Ų49.654%0.53626%0.256SS..THydrogen-bonded Turntrans73.9-0.7-176.300000115R41R41-G43 PolarHBondContact O-N 2.9Å; R41-G43 VanDerWaalsContact O-N 3.15Å
44I92.8Very high96.8Very high5 Ų544.9 Ų44.93%0.02625%0.247CC..EExtended strand (participates in β ladder)trans-93.1120.4177-53.6171.9000108.9E40 R41 D42 Y73 V100 F147E40-I44 VanDerWaalsContact CA-O 3.3Å; E40-I44 WeakPolarHBondContact CA-O 3.47Å; R41-I44 PolarHBondContact N-O 3.45Å; R41-I44 WeakPolarHBondContact O-CA 3.32Å; R41-I44 WeakPolarHBondContact O-CB 3Å; R41-I44 PolarHBondContact O-N 2.81Å; D42-I44 PolarHBondContact O-N 2.96Å; I44-Y73 HydrophobicContact CD1-CD1 4.32Å; I44-Y73 HydrophobicContact CD1-CD2 3.96Å; I44-Y73 HydrophobicContact CD1-CE1 4.14Å; I44-Y73 HydrophobicContact CD1-CE2 3.83Å; I44-Y73 HydrophobicContact CD1-CG 4.25Å; I44-V100 HydrophobicContact CD1-CG1 3.9Å; I44-V100 HydrophobicContact CG1-CG1 4.09Å; I44-V100 HydrophobicContact CG2-CG1 4.08Å; I44-F147 HydrophobicContact CD1-CE2 3.95Å; I44-F147 HydrophobicContact CG2-CE2 3.62Å; I44-F147 HydrophobicContact CG2-CZ 3.95Å
45K97.3Very high96.6Very high88 Ų8842 Ų4238%0.38326%0.258SS..EExtended strand (participates in β ladder)trans-99.7130.2173.9-66.7172.5176.4174.90109.4T38 E40 V96 T97T38-K45 HydrophobicContact CG2-CB 3.92Å; T38-K45 HydrophobicContact CG2-CG 4.22Å; E40-K45 HydrophobicContact CB-CG 4.04Å; E40-K45 HydrophobicContact CG-CG 3.76Å; E40-K45 VanDerWaalsContact OE1-CE 3.28Å; E40-K45 WeakPolarHBondContact OE1-CE 3.33Å; E40-K45 WeakPolarHBondContact OE2-CE 3.48Å; E40-K45 IonicContact OE2-NZ 3.12Å; K45-V96 VanDerWaalsContact O-CA 3.3Å; K45-V96 WeakPolarHBondContact O-CA 3.29Å; K45-T97 HydrophobicContact CB-CG2 3.77Å; K45-T97 HydrophobicContact CD-CG2 4.48Å; K45-T97 PolarHBondContact N-OG1 3.3Å; K45-T97 PolarHBondContact O-N 2.67Å
46C98Very high96.4Very high0 Ų043.6 Ų43.60%027%0.274CS..EExtended strand (participates in β ladder)trans-109.9122.5167.3-178.60000108.9T38 I39 M62 C75 L94 D95 V96T38-C46 CarbonylContact C-O 3.48Å; T38-C46 VanDerWaalsContact CA-O 3.27Å; T38-C46 WeakPolarHBondContact CA-O 3.36Å; I39-C46 HydrophobicContact CG2-CB 3.93Å; I39-C46 PolarHBondContact N-O 3.29Å; I39-C46 PolarHBondContact O-N 3.26Å; C46-M62 WeakPolarHBondContact O-CE 3.17Å; C46-C75 HydrophobicContact CB-CB 3.73Å; C46-C75 WeakPolarHBondContact CB-SG 3.22Å; C46-C75 WeakPolarHBondContact SG-CB 3.23Å; C46-C75 CovalentContact SG-SG 2.01Å; C46-C75 PolarHBondContact SG-SG 2.57Å; C46-L94 WeakPolarHBondContact SG-CD1 3.49Å; C46-D95 CarbonylContact C-O 3.56Å; C46-D95 WeakPolarHBondContact CA-O 3.46Å; C46-V96 HydrophobicContact CB-CG1 4.05Å
47T98.7Very high96.4Very high22 Ų2244.5 Ų44.514%0.13527%0.273CS..EExtended strand (participates in β ladder)trans-119.9122.6-174.4-590000110.5S37 T38 L94 D95S37-T47 WeakPolarHBondContact O-CA 3.3Å; T38-T47 WeakPolarHBondContact OG1-CG2 3.48Å; T38-T47 PolarHBondContact OG1-OG1 3.44Å; T47-L94 WeakPolarHBondContact O-CA 3.35Å; T47-D95 PolarHBondContact N-O 3.24Å; T47-D95 PolarHBondContact O-N 3.12Å
48F98.8Very high96.3Very high0 Ų044.5 Ų44.50%027%0.272CS..EExtended strand (participates in β ladder)trans-97.1121.7168.9178.2-127.7000109.4F26 V28 S36 S37 Y50 M62 V77 F89 F92 K93 L94 L140 L143F26-F48 AromaticContact CE2-CD1 3.93Å; F26-F48 HydrophobicContact CE2-CD1 3.93Å; F26-F48 HydrophobicContact CE2-CE1 4.18Å; F26-F48 AromaticContact CZ-CD1 3.66Å; F26-F48 HydrophobicContact CZ-CD1 3.66Å; F26-F48 HydrophobicContact CZ-CE1 4.02Å; V28-F48 HydrophobicContact CG2-CE1 4.42Å; S36-F48 CarbonylContact C-O 3.51Å; S36-F48 WeakPolarHBondContact CA-O 3.23Å; S37-F48 PolarHBondContact N-O 3.23Å; S37-F48 PolarHBondContact O-N 2.84Å; F48-Y50 AromaticContact CD1-CD1 3.62Å; F48-Y50 HydrophobicContact CD1-CD1 3.62Å; F48-Y50 HydrophobicContact CD1-CE1 4.23Å; F48-Y50 AromaticContact CE1-CD1 3.29Å; F48-Y50 HydrophobicContact CE1-CD1 3.29Å; F48-Y50 HydrophobicContact CE1-CE1 4.05Å; F48-Y50 AromaticContact CE1-CG 3.82Å; F48-Y50 HydrophobicContact CE1-CG 3.82Å; F48-Y50 AromaticContact CZ-CD1 3.99Å; F48-Y50 HydrophobicContact CZ-CD1 3.99Å; F48-Y50 HydrophobicContact CZ-CG 4.1Å; F48-M62 HydrophobicContact CB-CE 3.89Å; F48-M62 HydrophobicContact CB-SD 4.25Å; F48-V77 HydrophobicContact CB-CG1 4.28Å; F48-V77 HydrophobicContact CB-CG2 3.94Å; F48-V77 HydrophobicContact CD1-CG1 3.72Å; F48-V77 HydrophobicContact CD2-CG1 4.18Å; F48-V77 HydrophobicContact CD2-CG2 4.4Å; F48-V77 HydrophobicContact CE1-CG1 4.01Å; F48-V77 HydrophobicContact CE2-CG1 4.45Å; F48-V77 HydrophobicContact CG-CG1 3.81Å; F48-V77 HydrophobicContact CG-CG2 4.18Å; F48-V77 HydrophobicContact CZ-CG1 4.37Å; F48-F89 HydrophobicContact CZ-CE1 4.31Å; F48-F92 HydrophobicContact CE2-CB 4.03Å; F48-K93 CarbonylContact C-O 3.54Å; F48-K93 WeakPolarHBondContact CA-O 3.24Å; F48-K93 WeakPolarHBondContact CD2-O 3.16Å; F48-L94 HydrophobicContact CB-CD1 4.14Å; F48-L140 HydrophobicContact CE2-CD2 4.29Å; F48-L140 HydrophobicContact CZ-CD2 4.21Å; F48-L143 HydrophobicContact CD2-CD1 3.92Å; F48-L143 HydrophobicContact CE2-CD1 3.6Å
49T98.8Very high96.3Very high28 Ų2849.1 Ų49.117%0.17229%0.288CS..EExtended strand (participates in β ladder)trans-116.8133174.8-60.30000109.5K34 Y35 S36 F92 K93K34-T49 HydrophobicContact CD-CG2 3.89Å; K34-T49 HydrophobicContact CG-CG2 3.74Å; Y35-T49 CarbonylContact O-C 3.59Å; Y35-T49 VanDerWaalsContact O-CA 3.3Å; Y35-T49 WeakPolarHBondContact O-CA 3.36Å; S36-T49 PolarHBondContact OG-OG1 2.95Å; T49-F92 CarbonylContact O-C 3.58Å; T49-F92 WeakPolarHBondContact O-CA 3.32Å; T49-K93 PolarHBondContact N-O 3.28Å; T49-K93 PolarHBondContact O-N 2.84Å
50Y98.8Very high96.3Very high5 Ų548.7 Ų48.72%0.0229%0.286CS..EExtended strand (participates in β ladder)trans-145.9159.3-177.167.9-87.3000112.6F26 S27 V28 Q29 K34 Y35 F48 F89 S91F26-Y50 HydrophobicContact CE2-CE1 4.07Å; S27-Y50 PolarHBondContact O-OH 2.86Å; V28-Y50 WeakPolarHBondContact CA-OH 3.15Å; V28-Y50 HydrophobicContact CB-CE2 4.28Å; V28-Y50 HydrophobicContact CG1-CD2 4.1Å; V28-Y50 HydrophobicContact CG1-CE2 3.7Å; V28-Y50 HydrophobicContact CG2-CE1 4.28Å; V28-Y50 HydrophobicContact CG2-CE2 4.39Å; Q29-Y50 PolarHBondContact N-OH 3.12Å; Q29-Y50 VanDerWaalsContact N-OH 3.08Å; K34-Y50 WeakPolarHBondContact CA-O 3.31Å; Y35-Y50 VanDerWaalsContact CB-CZ 3.43Å; Y35-Y50 WeakPolarHBondContact CB-OH 3.38Å; Y35-Y50 HydrophobicContact CD2-CE2 4.01Å; Y35-Y50 HydrophobicContact CG-CE2 4.33Å; Y35-Y50 PolarHBondContact N-O 3.32Å; Y35-Y50 PolarHBondContact O-N 2.71Å; F48-Y50 AromaticContact CD1-CD1 3.62Å; F48-Y50 HydrophobicContact CD1-CD1 3.62Å; F48-Y50 HydrophobicContact CD1-CE1 4.23Å; F48-Y50 AromaticContact CE1-CD1 3.29Å; F48-Y50 HydrophobicContact CE1-CD1 3.29Å; F48-Y50 HydrophobicContact CE1-CE1 4.05Å; F48-Y50 AromaticContact CE1-CG 3.82Å; F48-Y50 HydrophobicContact CE1-CG 3.82Å; F48-Y50 AromaticContact CZ-CD1 3.99Å; F48-Y50 HydrophobicContact CZ-CD1 3.99Å; F48-Y50 HydrophobicContact CZ-CG 4.1Å; Y50-F89 HydrophobicContact CD2-CE1 4.34Å; Y50-F89 HydrophobicContact CG-CE1 4.41Å; Y50-S91 WeakPolarHBondContact CA-O 3.41Å
51E98.6Very high96.5Very high48 Ų4844.8 Ų44.822%0.22427%0.268CS..EExtended strand (participates in β ladder)trans-138.8131.9167.4-171.6-168.9145.400108.4G32 Q90 S91G32-E51 WeakPolarHBondContact O-CG 3.47Å; E51-Q90 PolarHBondContact O-N 2.85Å; E51-Q90 PolarHBondContact OE1-NE2 3.14Å; E51-S91 VanDerWaalsContact CB-OG 3.31Å; E51-S91 WeakPolarHBondContact CB-OG 3.36Å; E51-S91 PolarHBondContact N-O 2.88Å; E51-S91 PolarHBondContact O-N 2.92Å; E51-S91 VanDerWaalsContact O-N 3.16Å
52C98.4Very high96.8Very high0 Ų043.2 Ų43.20%026%0.262CS..EExtended strand (participates in β ladder)trans-152.3165.9-173.763.70000114.4Q29 G31 G32 I87 Y88 F89Q29-C52 PolarHBondContact O-SG 2.87Å; Q29-C52 VanDerWaalsContact O-SG 3.38Å; G31-C52 PolarHBondContact N-O 3.38Å; G32-C52 PolarHBondContact N-O 3.08Å; C52-I87 HydrophobicContact CB-CG2 3.28Å; C52-I87 VanDerWaalsContact SG-CG2 3.52Å; C52-Y88 CarbonylContact C-O 3.57Å; C52-Y88 VanDerWaalsContact CA-O 3.23Å; C52-Y88 WeakPolarHBondContact CA-O 3.47Å; C52-Y88 VanDerWaalsContact CB-O 3.29Å; C52-Y88 WeakPolarHBondContact CB-O 3.32Å; C52-F89 HydrophobicContact CB-CD1 3.99Å; C52-F89 HydrophobicContact CB-CE1 4.4Å; C52-F89 HydrophobicContact CB-CG 4.31Å
53Q98.4Very high97.2Very high78 Ų7841 Ų4136%0.36425%0.249SC..EExtended strand (participates in β ladder)trans-122.2157.4174-59.5-63.3-18.200109.7P30 G32 Y88 Q90P30-Q53 VanDerWaalsContact CB-C 3.49Å; G32-Q53 VanDerWaalsContact N-NE2 3.15Å; Q53-Y88 PolarHBondContact N-O 2.89Å; Q53-Y88 PolarHBondContact O-N 2.95Å; Q53-Q90 HydrophobicContact CG-CG 4.42Å; Q53-Q90 VanDerWaalsContact NE2-NE2 3.16Å
54G96.2Very high97.5Very high41 Ų4138.5 Ų38.542%0.42322%0.224SC..  trans159.4170.2-176.400000112P30P30-G54 VanDerWaalsContact CB-N 3.27Å; P30-G54 WeakPolarHBondContact CB-O 3.25Å; P30-G54 WeakPolarHBondContact CG-O 3.34Å
55G94.1Very high97.7Very high83 Ų8339.7 Ų39.786%0.85623%0.232SC*.SBendtrans-90.8-22.7-179.100000114.6
56T95.7Very high97.4Very high98 Ų9837.8 Ų37.860%0.60122%0.224SC*.SBendtrans-142155.2-173.855.90000111.4I87T56-I87 VanDerWaalsContact O-CD1 3.29Å; T56-I87 WeakPolarHBondContact O-CD1 3.42Å
57N97.5Very high96.8Very high96 Ų9641.9 Ų41.951%0.51325%0.245SC..  trans-71148170.3-66.1-5.5000110.2V28 P30V28-N57 VanDerWaalsContact O-CA 3.32Å; V28-N57 WeakPolarHBondContact O-CA 3.47Å; P30-N57 VanDerWaalsContact CD-OD1 3.31Å; P30-N57 WeakPolarHBondContact CD-OD1 3.29Å
58E98Very high95.6Very high8 Ų849.3 Ų49.34%0.03727%0.271CS..EExtended strand (participates in β ladder)trans-116.2143.8172.9-74-167.9165.500111.5S27 V28 W60 R79 S85 Y86 I87S27-E58 CarbonylContact C-O 3.52Å; S27-E58 VanDerWaalsContact CA-O 3.29Å; S27-E58 WeakPolarHBondContact CA-O 3.5Å; V28-E58 PolarHBondContact N-O 3.19Å; V28-E58 PolarHBondContact O-N 3.41Å; V28-E58 VanDerWaalsContact O-N 3.11Å; E58-W60 PolarHBondContact OE2-NE1 3.08Å; E58-R79 IonicContact OE1-NE 3.93Å; E58-R79 VanDerWaalsContact OE2-CD 3.25Å; E58-R79 WeakPolarHBondContact OE2-CD 3.31Å; E58-R79 IonicContact OE2-NE 3.94Å; E58-R79 PolarHBondContact OE2-NE 2.85Å; E58-R79 VanDerWaalsContact OE2-NE 3.12Å; E58-S85 WeakPolarHBondContact OE2-CB 3.42Å; E58-S85 PolarHBondContact OE2-OG 3.38Å; E58-Y86 PolarHBondContact OE1-N 2.82Å; E58-I87 HydrophobicContact CB-CG1 4.24Å; E58-I87 VanDerWaalsContact CD-CG1 3.5Å; E58-I87 HydrophobicContact CG-CD1 4.14Å; E58-I87 HydrophobicContact CG-CG1 3.77Å
59K98.2Very high94.4Very high147 Ų14756.4 Ų56.464%0.63931%0.309SS*.EExtended strand (participates in β ladder)trans-80.9126.9174.7-68.8-173.2179.6-176.10110.5R79 S80K59-R79 WeakPolarHBondContact O-CD 3.31Å; K59-R79 PolarHBondContact O-NH1 3.17Å; K59-S80 WeakPolarHBondContact O-CB 3Å; K59-S80 PolarHBondContact O-N 3.22Å; K59-S80 PolarHBondContact O-OG 2.96Å
60W98.5Very high93.1Very high0 Ų060.4 Ų60.40%033%0.329CS..EExtended strand (participates in β ladder)trans-129.5165.9178.8-75.165.5000109.4E25 F26 V28 E58 V77 E78 R79 F89 L140E25-W60 WeakPolarHBondContact CA-O 3.39Å; F26-W60 HydrophobicContact CD1-CB 4.07Å; F26-W60 HydrophobicContact CD2-CB 4.46Å; F26-W60 HydrophobicContact CE1-CB 3.52Å; F26-W60 HydrophobicContact CE2-CB 3.98Å; F26-W60 HydrophobicContact CZ-CB 3.47Å; F26-W60 VanDerWaalsContact CZ-CB 3.47Å; F26-W60 HydrophobicContact CZ-CG 4.29Å; F26-W60 PolarHBondContact N-O 2.84Å; F26-W60 PolarHBondContact O-N 2.8Å; F26-W60 VanDerWaalsContact O-O 3.05Å; V28-W60 HydrophobicContact CB-CG 4.29Å; V28-W60 HydrophobicContact CG2-CB 4.1Å; V28-W60 HydrophobicContact CG2-CD2 3.73Å; V28-W60 HydrophobicContact CG2-CG 3.47Å; V28-W60 VanDerWaalsContact CG2-CG 3.47Å; E58-W60 PolarHBondContact OE2-NE1 3.08Å; W60-V77 HydrophobicContact CE3-CG1 3.95Å; W60-V77 HydrophobicContact CZ3-CG1 4.28Å; W60-E78 CarbonylContact C-O 3.58Å; W60-E78 VanDerWaalsContact CA-O 3.31Å; W60-E78 WeakPolarHBondContact CA-O 3.41Å; W60-R79 HydrophobicContact CD2-CB 4.27Å; W60-R79 HydrophobicContact CH2-CB 4.43Å; W60-R79 HydrophobicContact CZ2-CB 4.06Å; W60-R79 VanDerWaalsContact NE1-CD 3.31Å; W60-F89 HydrophobicContact CH2-CE2 4.13Å; W60-F89 AromaticContact CH2-CZ 3.81Å; W60-F89 HydrophobicContact CH2-CZ 3.81Å; W60-F89 AromaticContact CZ2-CE2 3.8Å; W60-F89 HydrophobicContact CZ2-CE2 3.8Å; W60-F89 AromaticContact CZ2-CZ 3.49Å; W60-F89 HydrophobicContact CZ2-CZ 3.49Å; W60-F89 VanDerWaalsContact CZ2-CZ 3.49Å; W60-L140 HydrophobicContact CH2-CD2 4.41Å; W60-L140 HydrophobicContact CH2-CG 4.28Å; W60-L140 WeakPolarHBondContact CH2-O 3.22Å
61H98.4Very high92.4Very high17 Ų1766 Ų668%0.07935%0.354CS..EExtended strand (participates in β ladder)trans-141.5155.1172.563.2-88.9000111.6K23 K24 E25 V77 E78 S80K23-H61 HydrophobicContact CG-CB 4.3Å; K24-H61 CarbonylContact O-C 3.54Å; K24-H61 WeakPolarHBondContact O-CA 3.43Å; K24-H61 WeakPolarHBondContact O-CB 3.4Å; E25-H61 HydrophobicContact CG-CB 4.31Å; H61-V77 WeakPolarHBondContact O-CA 3.47Å; H61-E78 IonicContact CE1-OE2 2.87Å; H61-E78 PolarHBondContact N-O 2.88Å; H61-E78 PolarHBondContact ND1-O 3.06Å; H61-E78 IonicContact NE2-OE2 3.93Å; H61-E78 PolarHBondContact O-N 3.46Å; H61-S80 PolarHBondContact ND1-OG 3.3Å
62M98.6Very high92.1Very high0 Ų064.2 Ų64.20%035%0.347CS..EExtended strand (participates in β ladder)trans-111.7140.2168-54.4-178.272.700109K23 K24 F26 I39 C46 F48 V76 V77 L94K23-M62 CarbonylContact C-O 3.58Å; K23-M62 VanDerWaalsContact CA-O 3.3Å; K23-M62 WeakPolarHBondContact CA-O 3.27Å; K24-M62 PolarHBondContact N-O 2.84Å; K24-M62 PolarHBondContact O-N 2.93Å; F26-M62 HydrophobicContact CD1-CG 4.2Å; F26-M62 HydrophobicContact CE1-CG 3.69Å; I39-M62 HydrophobicContact CB-CB 4.23Å; I39-M62 HydrophobicContact CD1-CB 4.36Å; I39-M62 HydrophobicContact CG2-CB 3.97Å; I39-M62 HydrophobicContact CG2-CE 3.96Å; I39-M62 HydrophobicContact CG2-SD 4.4Å; C46-M62 WeakPolarHBondContact O-CE 3.17Å; F48-M62 HydrophobicContact CB-CE 3.89Å; F48-M62 HydrophobicContact CB-SD 4.25Å; M62-V76 CarbonylContact C-O 3.57Å; M62-V76 WeakPolarHBondContact CA-O 3.37Å; M62-V77 HydrophobicContact CE-CG2 3.86Å; M62-V77 HydrophobicContact CG-CG1 4.42Å; M62-V77 HydrophobicContact CG-CG2 4.12Å; M62-L94 HydrophobicContact CE-CD1 4.17Å
63I97.8Very high92Very high44 Ų4464.8 Ų64.823%0.22635%0.35CS..EExtended strand (participates in β ladder)trans-123.8131.8171.5-66.8160.3000108.2I22 K23 S65 C75 V76I22-I63 VanDerWaalsContact O-CA 3.29Å; I22-I63 WeakPolarHBondContact O-CA 3.38Å; K23-I63 HydrophobicContact CB-CG1 4.18Å; K23-I63 HydrophobicContact CG-CG1 4.02Å; I63-S65 VanDerWaalsContact CG2-OG 3.31Å; I63-S65 WeakPolarHBondContact CG2-OG 3.43Å; I63-C75 CarbonylContact O-C 3.49Å; I63-C75 VanDerWaalsContact O-CA 3.3Å; I63-C75 WeakPolarHBondContact O-CA 3.36Å; I63-V76 PolarHBondContact N-O 2.73Å; I63-V76 PolarHBondContact O-N 3.4Å
64L97.1Very high91.9Very high0 Ų061.3 Ų61.30%034%0.335CS..EExtended strand (participates in β ladder)trans-118.8112.3170.6176.555.6000108.7S21 I22 I39 R41 Y73 G74 C75 F147S21-L64 WeakPolarHBondContact CA-O 3.49Å; I22-L64 HydrophobicContact CD1-CB 4.38Å; I22-L64 HydrophobicContact CG1-CB 3.94Å; I22-L64 PolarHBondContact N-O 2.91Å; I22-L64 PolarHBondContact O-N 2.83Å; I39-L64 HydrophobicContact CD1-CB 4.21Å; I39-L64 HydrophobicContact CG1-CB 4.39Å; I39-L64 HydrophobicContact CG2-CB 3.98Å; R41-L64 HydrophobicContact CB-CD2 3.51Å; R41-L64 HydrophobicContact CB-CG 4.07Å; L64-Y73 HydrophobicContact CD1-CD1 4.21Å; L64-G74 WeakPolarHBondContact CA-O 3.16Å; L64-C75 HydrophobicContact CD1-CB 4.38Å; L64-F147 HydrophobicContact CD1-CE1 4.42Å; L64-F147 HydrophobicContact CD1-CZ 3.71Å
65S95.1Very high92Very high30 Ų3059.4 Ų59.421%0.2132%0.315CS..EExtended strand (participates in β ladder)trans-115.2142.9-173.8-57.10000111.5S20 S21 I63 Y73 G74S20-S65 CarbonylContact O-C 3.52Å; S20-S65 VanDerWaalsContact O-CA 3.28Å; S20-S65 WeakPolarHBondContact O-CA 3.46Å; S21-S65 WeakPolarHBondContact CB-OG 3.35Å; I63-S65 VanDerWaalsContact CG2-OG 3.31Å; I63-S65 WeakPolarHBondContact CG2-OG 3.43Å; S65-Y73 CarbonylContact O-C 3.46Å; S65-Y73 WeakPolarHBondContact O-CA 3.38Å; S65-G74 PolarHBondContact N-O 2.91Å; S65-G74 PolarHBondContact O-N 2.78Å
66K92.5Very high92.2Very high49 Ų4956.5 Ų56.521%0.21328%0.281CS..EExtended strand (participates in β ladder)trans-80.5126.4155.3-69.7-174.9-179.8-175.20108.4S20 D42 G72 Y73S20-K66 PolarHBondContact O-N 3.45Å; D42-K66 WeakPolarHBondContact OD2-CE 3.31Å; D42-K66 IonicContact OD2-NZ 3.9Å; D42-K66 PolarHBondContact OD2-NZ 2.88Å; K66-G72 CarbonylContact C-O 3.54Å; K66-G72 WeakPolarHBondContact CA-O 3.34Å; K66-Y73 HydrophobicContact CD-CE1 4.36Å; K66-Y73 VanDerWaalsContact CE-OH 3.3Å; K66-Y73 WeakPolarHBondContact CE-OH 3.27Å; K66-Y73 HydrophobicContact CG-CD1 3.99Å; K66-Y73 HydrophobicContact CG-CE1 3.55Å
67I84.9Confident92.3Very high85 Ų8551.8 Ų51.844%0.43625%0.252SS..EExtended strand (participates in β ladder)trans-109.4-36.9-174-54.8177.9000111.7G72I67-G72 PolarHBondContact N-O 2.92Å
68R73.4Confident92.4Very high178 Ų17849.5 Ų49.567%0.67224%0.238SC*.EExtended strand (participates in β ladder)trans-146.1135.8-175.6-54.5-176.5-168.4172.45.1111.5D70 K71 G72R68-D70 VanDerWaalsContact C-N 3.27Å; R68-D70 PolarHBondContact O-N 3Å; R68-K71 PolarHBondContact O-N 2.76Å; R68-K71 VanDerWaalsContact O-N 3.15Å; R68-G72 PolarHBondContact O-N 2.92Å
69D72.6Confident92.4Very high150 Ų15051.3 Ų51.380%0.80225%0.245SC*.THydrogen-bonded Turntrans43.442.8161.7-51-30.4000115.9K71D69-K71 PolarHBondContact O-N 3Å
70D72.2Confident92.3Very high112 Ų11245.4 Ų45.460%0.59922%0.222SC*.THydrogen-bonded Turntrans56.7-4.2-177.8-64.8-38.5000117.7R68 Y73R68-D70 VanDerWaalsContact C-N 3.27Å; R68-D70 PolarHBondContact O-N 3Å; D70-Y73 PolarHBondContact O-OH 3.3Å
71K84.7Confident91.9Very high123 Ų12349.9 Ų49.954%0.53527%0.268SS..THydrogen-bonded Turntrans-116.1-25.4-175.4-64.8-177.9-177.2176.20113.6R68 D69 Y73 V148 S149R68-K71 PolarHBondContact O-N 2.76Å; R68-K71 VanDerWaalsContact O-N 3.15Å; D69-K71 PolarHBondContact O-N 3Å; K71-Y73 WeakPolarHBondContact O-CD2 3.42Å; K71-Y73 VanDerWaalsContact O-CE2 3.31Å; K71-Y73 WeakPolarHBondContact O-CE2 3.37Å; K71-V148 CarbonylContact O-C 3.46Å; K71-V148 WeakPolarHBondContact O-CA 2.8Å; K71-S149 PolarHBondContact O-N 3.25Å
72G92.6Very high91.5Very high9 Ų951.2 Ų51.29%0.09328%0.279CS..EExtended strand (participates in β ladder)trans-83.9131.9177.200000111.1K66 I67 R68K66-G72 CarbonylContact C-O 3.54Å; K66-G72 WeakPolarHBondContact CA-O 3.34Å; I67-G72 PolarHBondContact N-O 2.92Å; R68-G72 PolarHBondContact O-N 2.92Å
73Y95.7Very high91.2Very high12 Ų1256.4 Ų56.45%0.04730%0.303CS..EExtended strand (participates in β ladder)trans-130.6156.7179.6-65.4-102.6000111.4D42 I44 L64 S65 K66 D70 K71 E146 F147D42-Y73 PolarHBondContact OD2-OH 2.86Å; I44-Y73 HydrophobicContact CD1-CD1 4.32Å; I44-Y73 HydrophobicContact CD1-CD2 3.96Å; I44-Y73 HydrophobicContact CD1-CE1 4.14Å; I44-Y73 HydrophobicContact CD1-CE2 3.83Å; I44-Y73 HydrophobicContact CD1-CG 4.25Å; L64-Y73 HydrophobicContact CD1-CD1 4.21Å; S65-Y73 CarbonylContact O-C 3.46Å; S65-Y73 WeakPolarHBondContact O-CA 3.38Å; K66-Y73 HydrophobicContact CD-CE1 4.36Å; K66-Y73 VanDerWaalsContact CE-OH 3.3Å; K66-Y73 WeakPolarHBondContact CE-OH 3.27Å; K66-Y73 HydrophobicContact CG-CD1 3.99Å; K66-Y73 HydrophobicContact CG-CE1 3.55Å; D70-Y73 PolarHBondContact O-OH 3.3Å; K71-Y73 WeakPolarHBondContact O-CD2 3.42Å; K71-Y73 VanDerWaalsContact O-CE2 3.31Å; K71-Y73 WeakPolarHBondContact O-CE2 3.37Å; Y73-E146 WeakPolarHBondContact O-CA 3.45Å; Y73-F147 VanDerWaalsContact CB-CZ 3.45Å; Y73-F147 HydrophobicContact CD1-CE2 4.45Å; Y73-F147 HydrophobicContact CD2-CD2 4.42Å; Y73-F147 HydrophobicContact CD2-CE2 4.12Å; Y73-F147 HydrophobicContact CG-CD2 4.34Å; Y73-F147 AromaticContact CG-CE2 3.71Å; Y73-F147 HydrophobicContact CG-CE2 3.71Å; Y73-F147 HydrophobicContact CG-CZ 4.25Å; Y73-F147 PolarHBondContact N-O 2.98Å; Y73-F147 PolarHBondContact O-N 3.2Å
74G96.4Very high91.1Very high6 Ų655.6 Ų55.66%0.06230%0.3CS..EExtended strand (participates in β ladder)trans-135136166.200000110.9L64 S65 L145L64-G74 WeakPolarHBondContact CA-O 3.16Å; S65-G74 PolarHBondContact N-O 2.91Å; S65-G74 PolarHBondContact O-N 2.78Å; G74-L145 WeakPolarHBondContact CA-O 3.11Å
75C98.1Very high91.1Very high0 Ų055.8 Ų55.80%030%0.302CS..EExtended strand (participates in β ladder)trans-109.9127.5169.4-175.60000109.8C46 I63 L64 S144 L145 F147C46-C75 HydrophobicContact CB-CB 3.73Å; C46-C75 WeakPolarHBondContact CB-SG 3.22Å; C46-C75 WeakPolarHBondContact SG-CB 3.23Å; C46-C75 CovalentContact SG-SG 2.01Å; C46-C75 PolarHBondContact SG-SG 2.57Å; I63-C75 CarbonylContact O-C 3.49Å; I63-C75 VanDerWaalsContact O-CA 3.3Å; I63-C75 WeakPolarHBondContact O-CA 3.36Å; L64-C75 HydrophobicContact CD1-CB 4.38Å; C75-S144 CarbonylContact O-C 3.51Å; C75-S144 VanDerWaalsContact O-CA 3.3Å; C75-S144 WeakPolarHBondContact O-CA 3.14Å; C75-L145 PolarHBondContact N-O 3.11Å; C75-L145 PolarHBondContact O-N 2.91Å; C75-F147 HydrophobicContact CB-CE1 4Å
76V98.3Very high91.2Very high22 Ų2263.4 Ų63.413%0.13333%0.327CS..EExtended strand (participates in β ladder)trans-121139.7178.3176.90000109.2M62 I63 E78 R142 L143M62-V76 CarbonylContact C-O 3.57Å; M62-V76 WeakPolarHBondContact CA-O 3.37Å; I63-V76 PolarHBondContact N-O 2.73Å; I63-V76 PolarHBondContact O-N 3.4Å; V76-E78 HydrophobicContact CG1-CB 4.25Å; V76-R142 HydrophobicContact CG1-CG 4.33Å; V76-L143 WeakPolarHBondContact CA-O 3.31Å
77V98.6Very high91.4Very high0 Ų061.4 Ų61.40%032%0.319CS..EExtended strand (participates in β ladder)trans-124.1123.4170.1-174.30000107.5F26 F48 W60 H61 M62 L94 R142 L143F26-V77 HydrophobicContact CE1-CG1 4.3Å; F26-V77 HydrophobicContact CZ-CG1 4.01Å; F48-V77 HydrophobicContact CB-CG1 4.28Å; F48-V77 HydrophobicContact CB-CG2 3.94Å; F48-V77 HydrophobicContact CD1-CG1 3.72Å; F48-V77 HydrophobicContact CD2-CG1 4.18Å; F48-V77 HydrophobicContact CD2-CG2 4.4Å; F48-V77 HydrophobicContact CE1-CG1 4.01Å; F48-V77 HydrophobicContact CE2-CG1 4.45Å; F48-V77 HydrophobicContact CG-CG1 3.81Å; F48-V77 HydrophobicContact CG-CG2 4.18Å; F48-V77 HydrophobicContact CZ-CG1 4.37Å; W60-V77 HydrophobicContact CE3-CG1 3.95Å; W60-V77 HydrophobicContact CZ3-CG1 4.28Å; H61-V77 WeakPolarHBondContact O-CA 3.47Å; M62-V77 HydrophobicContact CE-CG2 3.86Å; M62-V77 HydrophobicContact CG-CG1 4.42Å; M62-V77 HydrophobicContact CG-CG2 4.12Å; V77-L94 HydrophobicContact CG2-CD1 3.53Å; V77-L94 HydrophobicContact CG2-CD2 3.94Å; V77-L94 HydrophobicContact CG2-CG 4.32Å; V77-R142 CarbonylContact O-C 3.55Å; V77-R142 VanDerWaalsContact O-CA 3.25Å; V77-R142 WeakPolarHBondContact O-CA 3.5Å; V77-L143 HydrophobicContact CB-CB 4.37Å; V77-L143 PolarHBondContact N-O 2.86Å; V77-L143 PolarHBondContact O-N 2.78Å
78E98.1Very high92Very high48 Ų4864.2 Ų64.222%0.22433%0.325CS..EExtended strand (participates in β ladder)trans-147.3148.4-171.9-175.5172.1-115.300113.4W60 H61 V76 S80 T141 R142W60-E78 CarbonylContact C-O 3.58Å; W60-E78 VanDerWaalsContact CA-O 3.31Å; W60-E78 WeakPolarHBondContact CA-O 3.41Å; H61-E78 IonicContact CE1-OE2 2.87Å; H61-E78 PolarHBondContact N-O 2.88Å; H61-E78 PolarHBondContact ND1-O 3.06Å; H61-E78 IonicContact NE2-OE2 3.93Å; H61-E78 PolarHBondContact O-N 3.46Å; V76-E78 HydrophobicContact CG1-CB 4.25Å; E78-S80 PolarHBondContact O-N 3.4Å; E78-T141 CarbonylContact C-O 3.53Å; E78-T141 VanDerWaalsContact CA-O 3.31Å; E78-T141 WeakPolarHBondContact CA-O 3.22Å; E78-R142 HydrophobicContact CB-CG 4.34Å; E78-R142 VanDerWaalsContact CD-NH1 3.32Å; E78-R142 HydrophobicContact CG-CB 4.33Å; E78-R142 HydrophobicContact CG-CG 4.37Å; E78-R142 WeakPolarHBondContact OE1-CD 3.48Å; E78-R142 IonicContact OE1-CZ 3.72Å; E78-R142 IonicContact OE1-NE 3.44Å; E78-R142 IonicContact OE1-NH1 2.8Å; E78-R142 PolarHBondContact OE1-NH1 2.98Å; E78-R142 IonicContact OE2-NH1 3.7Å; E78-R142 PolarHBondContact OE2-NH1 3.15Å
79R97.9Very high93.2Very high46 Ų4655.8 Ų55.817%0.17429%0.294CS..EExtended strand (participates in β ladder)trans-65.1122.2170179.563.9-179.284.312.3110.7E58 K59 W60 G81 T141E58-R79 IonicContact OE1-NE 3.93Å; E58-R79 VanDerWaalsContact OE2-CD 3.25Å; E58-R79 WeakPolarHBondContact OE2-CD 3.31Å; E58-R79 IonicContact OE2-NE 3.94Å; E58-R79 PolarHBondContact OE2-NE 2.85Å; E58-R79 VanDerWaalsContact OE2-NE 3.12Å; K59-R79 WeakPolarHBondContact O-CD 3.31Å; K59-R79 PolarHBondContact O-NH1 3.17Å; W60-R79 HydrophobicContact CD2-CB 4.27Å; W60-R79 HydrophobicContact CH2-CB 4.43Å; W60-R79 HydrophobicContact CZ2-CB 4.06Å; W60-R79 VanDerWaalsContact NE1-CD 3.31Å; R79-G81 PolarHBondContact O-N 2.85Å; R79-T141 PolarHBondContact N-O 3.49Å
80S96.2Very high94.4Very high23 Ų2352.3 Ų52.316%0.16127%0.272CS..THydrogen-bonded Turntrans-72.1122.5-177.9-58.20000112.8K59 H61 E78 S82K59-S80 WeakPolarHBondContact O-CB 3Å; K59-S80 PolarHBondContact O-N 3.22Å; K59-S80 PolarHBondContact O-OG 2.96Å; H61-S80 PolarHBondContact ND1-OG 3.3Å; E78-S80 PolarHBondContact O-N 3.4Å; S80-S82 VanDerWaalsContact C-N 3.28Å; S80-S82 PolarHBondContact O-N 2.85Å
81G90.7Very high95.7Very high93 Ų9347.9 Ų47.996%0.95925%0.25SS*.THydrogen-bonded Turntrans72.511.9168.100000115.7R79R79-G81 PolarHBondContact O-N 2.85Å
82S90.4Very high96.3Very high45 Ų4542.1 Ų42.132%0.31523%0.225SC..  trans-150.2138.6178.3177.20000110.1S80 T84S80-S82 VanDerWaalsContact C-N 3.28Å; S80-S82 PolarHBondContact O-N 2.85Å; S82-T84 PolarHBondContact O-N 3.08Å; S82-T84 PolarHBondContact OG-N 2.92Å; S82-T84 PolarHBondContact OG-O 2.91Å
83Q92.4Very high96.6Very high109 Ų10945.2 Ų45.251%0.50924%0.236SC..SBendtrans-83.87.4169.5-66.4175.871.700112.3N110 N111 N112Q83-N110 CarbonylContact O-C 3.48Å; Q83-N110 WeakPolarHBondContact O-CA 3.31Å; Q83-N111 PolarHBondContact O-N 2.86Å; Q83-N112 PolarHBondContact OE1-ND2 2.96Å
84T96Very high96.8Very high27 Ų2744.6 Ų44.617%0.16623%0.234CC..  trans-129129.9-179.8-600000110S82 Y86 N110S82-T84 PolarHBondContact O-N 3.08Å; S82-T84 PolarHBondContact OG-N 2.92Å; S82-T84 PolarHBondContact OG-O 2.91Å; T84-Y86 HydrophobicContact CG2-CD1 4.33Å; T84-Y86 HydrophobicContact CG2-CE1 3.87Å; T84-Y86 HydrophobicContact CG2-CE2 4.15Å; T84-N110 WeakPolarHBondContact CA-OD1 3.25Å
85S97.1Very high96.9Very high5 Ų546.1 Ų46.14%0.03524%0.24CC..  trans-107.9137.9163.9-177.20000109.3E58 I87 N110 L140E58-S85 WeakPolarHBondContact OE2-CB 3.42Å; E58-S85 PolarHBondContact OE2-OG 3.38Å; S85-I87 WeakPolarHBondContact OG-CB 3.36Å; S85-I87 PolarHBondContact OG-N 3.5Å; S85-N110 PolarHBondContact N-OD1 2.71Å; S85-N110 PolarHBondContact O-ND2 2.95Å; S85-N110 PolarHBondContact O-OD1 2.93Å; S85-L140 VanDerWaalsContact CB-O 3.27Å; S85-L140 WeakPolarHBondContact CB-O 3.41Å
86Y95.9Very high96.9Very high189 Ų18946.3 Ų46.374%0.74124%0.241SC*.  trans-100.14.9173.9-59.6-76.3000112.1E58 T84E58-Y86 PolarHBondContact OE1-N 2.82Å; T84-Y86 HydrophobicContact CG2-CD1 4.33Å; T84-Y86 HydrophobicContact CG2-CE1 3.87Å; T84-Y86 HydrophobicContact CG2-CE2 4.15Å
87I97.4Very high96.7Very high8 Ų847.1 Ų47.14%0.04125%0.246CC..  trans-76.4133.6175.1-62.9-66.9000109.1V28 P30 C52 T56 E58 S85 F89V28-I87 HydrophobicContact CG1-CG1 4.2Å; V28-I87 HydrophobicContact CG1-CG2 4.17Å; P30-I87 HydrophobicContact CB-CD1 4.32Å; P30-I87 HydrophobicContact CG-CD1 4.29Å; C52-I87 HydrophobicContact CB-CG2 3.28Å; C52-I87 VanDerWaalsContact SG-CG2 3.52Å; T56-I87 VanDerWaalsContact O-CD1 3.29Å; T56-I87 WeakPolarHBondContact O-CD1 3.42Å; E58-I87 HydrophobicContact CB-CG1 4.24Å; E58-I87 VanDerWaalsContact CD-CG1 3.5Å; E58-I87 HydrophobicContact CG-CD1 4.14Å; E58-I87 HydrophobicContact CG-CG1 3.77Å; S85-I87 WeakPolarHBondContact OG-CB 3.36Å; S85-I87 PolarHBondContact OG-N 3.5Å; I87-F89 HydrophobicContact CB-CD2 4.16Å; I87-F89 HydrophobicContact CB-CE2 3.73Å; I87-F89 HydrophobicContact CB-CZ 4.23Å; I87-F89 HydrophobicContact CG2-CD1 4.41Å; I87-F89 HydrophobicContact CG2-CD2 3.8Å; I87-F89 HydrophobicContact CG2-CE1 4.25Å; I87-F89 HydrophobicContact CG2-CE2 3.63Å; I87-F89 HydrophobicContact CG2-CG 4.2Å; I87-F89 HydrophobicContact CG2-CZ 3.87Å; I87-F89 PolarHBondContact O-N 2.85Å
88Y98Very high96.2Very high143 Ų14350.6 Ų50.656%0.56127%0.269SS*.EExtended strand (participates in β ladder)trans-87.5100.4169.3-175.3-84.3000108.8C52 Q53 Q90 A138C52-Y88 CarbonylContact C-O 3.57Å; C52-Y88 VanDerWaalsContact CA-O 3.23Å; C52-Y88 WeakPolarHBondContact CA-O 3.47Å; C52-Y88 VanDerWaalsContact CB-O 3.29Å; C52-Y88 WeakPolarHBondContact CB-O 3.32Å; Q53-Y88 PolarHBondContact N-O 2.89Å; Q53-Y88 PolarHBondContact O-N 2.95Å; Y88-Q90 HydrophobicContact CD1-CG 4.18Å; Y88-Q90 HydrophobicContact CE1-CG 4.18Å; Y88-Q90 PolarHBondContact O-N 2.87Å; Y88-A138 HydrophobicContact CD1-CB 3.94Å; Y88-A138 HydrophobicContact CD2-CB 3.42Å; Y88-A138 VanDerWaalsContact CD2-CB 3.42Å; Y88-A138 HydrophobicContact CE1-CB 3.83Å; Y88-A138 HydrophobicContact CE2-CB 3.31Å; Y88-A138 HydrophobicContact CG-CB 3.74Å
89F98.5Very high95.8Very high2 Ų250.3 Ų50.31%0.00927%0.272CS..EExtended strand (participates in β ladder)trans-78.1122.2177.7-72.9-91.1000110.8V28 F48 Y50 C52 W60 I87 F136 A138 L140V28-F89 HydrophobicContact CG1-CE1 4.05Å; V28-F89 HydrophobicContact CG1-CZ 3.94Å; F48-F89 HydrophobicContact CZ-CE1 4.31Å; Y50-F89 HydrophobicContact CD2-CE1 4.34Å; Y50-F89 HydrophobicContact CG-CE1 4.41Å; C52-F89 HydrophobicContact CB-CD1 3.99Å; C52-F89 HydrophobicContact CB-CE1 4.4Å; C52-F89 HydrophobicContact CB-CG 4.31Å; W60-F89 HydrophobicContact CH2-CE2 4.13Å; W60-F89 AromaticContact CH2-CZ 3.81Å; W60-F89 HydrophobicContact CH2-CZ 3.81Å; W60-F89 AromaticContact CZ2-CE2 3.8Å; W60-F89 HydrophobicContact CZ2-CE2 3.8Å; W60-F89 AromaticContact CZ2-CZ 3.49Å; W60-F89 HydrophobicContact CZ2-CZ 3.49Å; W60-F89 VanDerWaalsContact CZ2-CZ 3.49Å; I87-F89 HydrophobicContact CB-CD2 4.16Å; I87-F89 HydrophobicContact CB-CE2 3.73Å; I87-F89 HydrophobicContact CB-CZ 4.23Å; I87-F89 HydrophobicContact CG2-CD1 4.41Å; I87-F89 HydrophobicContact CG2-CD2 3.8Å; I87-F89 HydrophobicContact CG2-CE1 4.25Å; I87-F89 HydrophobicContact CG2-CE2 3.63Å; I87-F89 HydrophobicContact CG2-CG 4.2Å; I87-F89 HydrophobicContact CG2-CZ 3.87Å; I87-F89 PolarHBondContact O-N 2.85Å; F89-F136 HydrophobicContact CB-CE1 3.61Å; F89-F136 HydrophobicContact CB-CZ 3.98Å; F89-F136 WeakPolarHBondContact O-CE1 3.37Å; F89-A138 PolarHBondContact N-O 3.26Å; F89-A138 VanDerWaalsContact O-CA 3.23Å; F89-A138 WeakPolarHBondContact O-CA 3.41Å; F89-A138 WeakPolarHBondContact O-CB 3.4Å; F89-L140 HydrophobicContact CD2-CB 3.78Å; F89-L140 HydrophobicContact CE1-CD2 4.47Å; F89-L140 HydrophobicContact CE2-CB 3.97Å; F89-L140 HydrophobicContact CG-CB 4.21Å
90Q98.2Very high95.6Very high77 Ų7748.5 Ų48.536%0.3627%0.266SS..EExtended strand (participates in β ladder)trans-83.8-39.7172.8-62.6-17883.100110.7E51 Q53 Y88E51-Q90 PolarHBondContact O-N 2.85Å; E51-Q90 PolarHBondContact OE1-NE2 3.14Å; Q53-Q90 HydrophobicContact CG-CG 4.42Å; Q53-Q90 VanDerWaalsContact NE2-NE2 3.16Å; Y88-Q90 HydrophobicContact CD1-CG 4.18Å; Y88-Q90 HydrophobicContact CE1-CG 4.18Å; Y88-Q90 PolarHBondContact O-N 2.87Å
91S98.5Very high95.5Very high19 Ų1951.6 Ų51.613%0.13328%0.278CS..EExtended strand (participates in β ladder)trans-146.6150.6176.165.10000111.9Y50 E51 H131Y50-S91 WeakPolarHBondContact CA-O 3.41Å; E51-S91 VanDerWaalsContact CB-OG 3.31Å; E51-S91 WeakPolarHBondContact CB-OG 3.36Å; E51-S91 PolarHBondContact N-O 2.88Å; E51-S91 PolarHBondContact O-N 2.92Å; E51-S91 VanDerWaalsContact O-N 3.16Å; S91-H131 WeakPolarHBondContact CB-CE1 2.76Å; S91-H131 WeakPolarHBondContact CB-NE2 3.31Å
92F98.7Very high95.8Very high2 Ų247.2 Ų47.21%0.00923%0.232CC..EExtended strand (participates in β ladder)trans-143.7152167.469.9-103.1000111.3F48 T49 A107 L115 S130 H131 F136 L140 L143F48-F92 HydrophobicContact CE2-CB 4.03Å; T49-F92 CarbonylContact O-C 3.58Å; T49-F92 WeakPolarHBondContact O-CA 3.32Å; F92-A107 HydrophobicContact CZ-CB 4.41Å; F92-L115 HydrophobicContact CE1-CD1 4.25Å; F92-L115 HydrophobicContact CZ-CD1 4.21Å; F92-S130 WeakPolarHBondContact O-CA 3.1Å; F92-S130 PolarHBondContact O-OG 3.21Å; F92-S130 VanDerWaalsContact O-OG 3.08Å; F92-H131 HydrophobicContact CD1-CB 3.66Å; F92-H131 HydrophobicContact CD2-CB 4.46Å; F92-H131 HydrophobicContact CE1-CB 3.44Å; F92-H131 VanDerWaalsContact CE1-CB 3.44Å; F92-H131 HydrophobicContact CE2-CB 4.27Å; F92-H131 VanDerWaalsContact CE2-N 3.25Å; F92-H131 HydrophobicContact CG-CB 4.17Å; F92-H131 HydrophobicContact CZ-CB 3.77Å; F92-H131 PolarHBondContact N-ND1 3.27Å; F92-H131 PolarHBondContact O-N 3.05Å; F92-H131 PolarHBondContact O-ND1 2.78Å; F92-F136 HydrophobicContact CD1-CD1 4.14Å; F92-F136 AromaticContact CD1-CE1 3.65Å; F92-F136 HydrophobicContact CD1-CE1 3.65Å; F92-F136 HydrophobicContact CD1-CE2 4.29Å; F92-F136 AromaticContact CD1-CZ 3.76Å; F92-F136 HydrophobicContact CD1-CZ 3.76Å; F92-F136 HydrophobicContact CE1-CD1 4.02Å; F92-F136 AromaticContact CE1-CD2 3.88Å; F92-F136 HydrophobicContact CE1-CD2 3.88Å; F92-F136 AromaticContact CE1-CE1 3.78Å; F92-F136 HydrophobicContact CE1-CE1 3.78Å; F92-F136 AromaticContact CE1-CE2 3.67Å; F92-F136 HydrophobicContact CE1-CE2 3.67Å; F92-F136 HydrophobicContact CE1-CG 4.06Å; F92-F136 AromaticContact CE1-CZ 3.62Å; F92-F136 HydrophobicContact CE1-CZ 3.62Å; F92-L140 HydrophobicContact CB-CD2 3.96Å; F92-L140 HydrophobicContact CD1-CD1 4.3Å; F92-L140 HydrophobicContact CD1-CD2 3.93Å; F92-L140 HydrophobicContact CE1-CD1 4.14Å; F92-L140 HydrophobicContact CG-CD2 3.9Å; F92-L140 HydrophobicContact CZ-CD1 4.38Å; F92-L143 HydrophobicContact CD2-CD1 3.72Å; F92-L143 HydrophobicContact CD2-CD2 3.93Å; F92-L143 HydrophobicContact CD2-CG 4.45Å; F92-L143 HydrophobicContact CE2-CD1 4.26Å; F92-L143 HydrophobicContact CE2-CD2 3.6Å; F92-L143 HydrophobicContact CG-CD1 4.35Å; F92-L143 HydrophobicContact CZ-CD2 4.23Å
93K98.8Very high96.1Very high73 Ų7349 Ų4932%0.31724%0.238SC..EExtended strand (participates in β ladder)trans-149.8135.7169.4-176.5178.6-176.7-1780109.7F48 T49 Y128 V129F48-K93 CarbonylContact C-O 3.54Å; F48-K93 WeakPolarHBondContact CA-O 3.24Å; F48-K93 WeakPolarHBondContact CD2-O 3.16Å; T49-K93 PolarHBondContact N-O 3.28Å; T49-K93 PolarHBondContact O-N 2.84Å; K93-Y128 HydrophobicContact CD-CD2 4.4Å; K93-Y128 HydrophobicContact CD-CG 4.4Å; K93-Y128 VanDerWaalsContact CE-CD1 3.44Å; K93-Y128 HydrophobicContact CG-CD2 4.23Å; K93-Y128 HydrophobicContact CG-CG 4.38Å; K93-V129 CarbonylContact C-O 3.46Å; K93-V129 WeakPolarHBondContact CA-O 3.44Å
94L98.8Very high96.3Very high0 Ų045.8 Ų45.80%023%0.227CC..EExtended strand (participates in β ladder)trans-120.6116.3167.8179.864.4000108.5C46 T47 F48 M62 V77 Y128 V129 L143 L145C46-L94 WeakPolarHBondContact SG-CD1 3.49Å; T47-L94 WeakPolarHBondContact O-CA 3.35Å; F48-L94 HydrophobicContact CB-CD1 4.14Å; M62-L94 HydrophobicContact CE-CD1 4.17Å; V77-L94 HydrophobicContact CG2-CD1 3.53Å; V77-L94 HydrophobicContact CG2-CD2 3.94Å; V77-L94 HydrophobicContact CG2-CG 4.32Å; L94-Y128 CarbonylContact O-C 3.55Å; L94-Y128 WeakPolarHBondContact O-CA 3.3Å; L94-Y128 VanDerWaalsContact O-CB 3.24Å; L94-Y128 WeakPolarHBondContact O-CB 3.41Å; L94-V129 HydrophobicContact CB-CG1 3.77Å; L94-V129 HydrophobicContact CD2-CG1 4.45Å; L94-V129 PolarHBondContact N-O 3.11Å; L94-V129 PolarHBondContact O-N 2.86Å; L94-L143 HydrophobicContact CB-CD1 3.99Å; L94-L143 HydrophobicContact CD2-CB 3.85Å; L94-L145 HydrophobicContact CD2-CB 4.11Å
95D98.5Very high96.4Very high37 Ų3745.4 Ų45.420%0.19823%0.227CC..EExtended strand (participates in β ladder)trans-123.7155.3-178.264.4-92.5000112.6C46 T47 R127C46-D95 CarbonylContact C-O 3.56Å; C46-D95 WeakPolarHBondContact CA-O 3.46Å; T47-D95 PolarHBondContact N-O 3.24Å; T47-D95 PolarHBondContact O-N 3.12Å; D95-R127 WeakPolarHBondContact CA-O 3.29Å
96V97.8Very high96.5Very high4 Ų446.5 Ų46.52%0.02424%0.235CC..EExtended strand (participates in β ladder)trans-126.2137.4175.9-62.50000111.3K45 C46 V100 R127 L145 F147K45-V96 VanDerWaalsContact O-CA 3.3Å; K45-V96 WeakPolarHBondContact O-CA 3.29Å; C46-V96 HydrophobicContact CB-CG1 4.05Å; V96-V100 HydrophobicContact CB-CG2 4.34Å; V96-V100 HydrophobicContact CG2-CG2 3.6Å; V96-R127 HydrophobicContact CG2-CB 3.69Å; V96-R127 PolarHBondContact N-O 2.88Å; V96-R127 VanDerWaalsContact N-O 3.08Å; V96-L145 HydrophobicContact CG1-CD2 4.01Å; V96-L145 HydrophobicContact CG2-CD2 3.72Å; V96-F147 HydrophobicContact CB-CE1 4.4Å; V96-F147 HydrophobicContact CG1-CD1 3.99Å; V96-F147 HydrophobicContact CG1-CE1 3.62Å; V96-F147 HydrophobicContact CG1-CZ 4.06Å; V96-F147 HydrophobicContact CG2-CD1 4.23Å; V96-F147 HydrophobicContact CG2-CG 4.31Å
97T94.1Very high96.6Very high39 Ų3937.6 Ų37.624%0.23920%0.2CC..  trans-75.4147.5-178.356.90000112K45 V100K45-T97 HydrophobicContact CB-CG2 3.77Å; K45-T97 HydrophobicContact CD-CG2 4.48Å; K45-T97 PolarHBondContact N-OG1 3.3Å; K45-T97 PolarHBondContact O-N 2.67Å; T97-V100 WeakPolarHBondContact O-CG2 3.27Å
98P89.5Confident96.6Very high74 Ų7439.7 Ų39.748%0.48121%0.209SC..SBendtrans-61.7160.1169.328.2-34.6000111.4
99P89.4Confident96.7Very high42 Ų4233 Ų3327%0.27318%0.183SC..SBendcis-95.189.98.838.5-36.5000111.9T150 M152P99-T150 WeakPolarHBondContact CB-OG1 3.48Å; P99-T150 WeakPolarHBondContact CG-O 3.28Å; P99-T150 PolarHBondContact O-N 3.32Å; P99-T150 PolarHBondContact O-OG1 3.29Å; P99-M152 HydrophobicContact CB-CG 4.19Å; P99-M152 HydrophobicContact CG-CG 3.61Å
100V93.1Very high96.6Very high8 Ų835.2 Ų35.25%0.04820%0.195CC..EExtended strand (participates in β ladder)trans-129.8153.7178.2-54.50000111.1I44 V96 T97 R127 F147 V148I44-V100 HydrophobicContact CD1-CG1 3.9Å; I44-V100 HydrophobicContact CG1-CG1 4.09Å; I44-V100 HydrophobicContact CG2-CG1 4.08Å; V96-V100 HydrophobicContact CB-CG2 4.34Å; V96-V100 HydrophobicContact CG2-CG2 3.6Å; T97-V100 WeakPolarHBondContact O-CG2 3.27Å; V100-R127 HydrophobicContact CG2-CG 4.19Å; V100-R127 WeakPolarHBondContact O-CD 3.39Å; V100-F147 HydrophobicContact CB-CB 4.35Å; V100-F147 HydrophobicContact CB-CD2 3.93Å; V100-F147 HydrophobicContact CB-CG 4.48Å; V100-F147 HydrophobicContact CG1-CD2 3.77Å; V100-F147 HydrophobicContact CG1-CE2 4.18Å; V100-F147 HydrophobicContact CG2-CB 4.42Å; V100-F147 HydrophobicContact CG2-CD2 4.29Å; V100-V148 CarbonylContact C-O 3.48Å; V100-V148 WeakPolarHBondContact CA-O 3.21Å; V100-V148 WeakPolarHBondContact CB-O 3.45Å
101E94.5Very high96.5Very high88 Ų8836.4 Ų36.441%0.41120%0.204SC..EExtended strand (participates in β ladder)trans-105.5117.8163.9-174.7-171.9162.100108.4K124 F147 V148 T150E101-K124 WeakPolarHBondContact OE1-CE 3.32Å; E101-K124 IonicContact OE1-NZ 3.26Å; E101-K124 PolarHBondContact OE1-NZ 2.8Å; E101-F147 CarbonylContact O-C 3.55Å; E101-F147 WeakPolarHBondContact O-CA 3.3Å; E101-F147 VanDerWaalsContact O-CB 3.31Å; E101-F147 WeakPolarHBondContact O-CB 3.37Å; E101-V148 HydrophobicContact CB-CG2 3.78Å; E101-V148 PolarHBondContact N-O 3.07Å; E101-V148 PolarHBondContact O-N 3.4Å; E101-T150 HydrophobicContact CB-CG2 4.19Å
102A96.4Very high96.3Very high0 Ų038.9 Ų38.90%022%0.216CC..EExtended strand (participates in β ladder)trans-71.6138175.100000109.9F122 K124 R127 L145A102-F122 HydrophobicContact CB-CE2 3.83Å; A102-F122 HydrophobicContact CB-CZ 3.6Å; A102-K124 HydrophobicContact CB-CG 4.47Å; A102-K124 WeakPolarHBondContact O-CE 3.39Å; A102-K124 WeakPolarHBondContact O-CG 3.45Å; A102-R127 HydrophobicContact CB-CB 4.11Å; A102-R127 HydrophobicContact CB-CG 4.06Å; A102-L145 HydrophobicContact CB-CD2 4.2Å
103L96.2Very high96.2Very high83 Ų8344.6 Ų44.644%0.43524%0.242SC..EExtended strand (participates in β ladder)trans-106.1-50-176.7-63.8-176.9000111.7E146 V148L103-E146 HydrophobicContact CB-CB 4.45Å; L103-E146 PolarHBondContact N-O 2.98Å; L103-V148 HydrophobicContact CD1-CG1 3.84Å; L103-V148 HydrophobicContact CD2-CG2 4.37Å; L103-V148 HydrophobicContact CG-CG1 4.41Å
104S97Very high96.2Very high42 Ų4245.2 Ų45.229%0.29425%0.254SS..EExtended strand (participates in β ladder)trans-152.9160.5-174.773.30000110.3L145 E146S104-L145 WeakPolarHBondContact O-CA 3.37Å; S104-E146 PolarHBondContact N-O 2.01Å; S104-E146 PolarHBondContact O-N 2.94Å; S104-E146 WeakPolarHBondContact OG-CB 3.5Å; S104-E146 PolarHBondContact OG-OE2 2.86Å; S104-E146 VanDerWaalsContact OG-OE2 3.11Å
105A98.3Very high96.1Very high18 Ų1846 Ų4615%0.14926%0.258CS..EExtended strand (participates in β ladder)trans-147.9157.2168.900000110.4F122 V129 S144 L145A105-F122 HydrophobicContact CB-CB 4.09Å; A105-F122 HydrophobicContact CB-CD1 4.36Å; A105-F122 HydrophobicContact CB-CD2 3.48Å; A105-F122 VanDerWaalsContact CB-CD2 3.48Å; A105-F122 HydrophobicContact CB-CE2 3.96Å; A105-F122 HydrophobicContact CB-CG 3.72Å; A105-V129 HydrophobicContact CB-CB 3.64Å; A105-V129 HydrophobicContact CB-CG1 4.06Å; A105-V129 HydrophobicContact CB-CG2 3.95Å; A105-S144 CarbonylContact C-O 3.54Å; A105-S144 WeakPolarHBondContact CA-O 2.97Å; A105-S144 VanDerWaalsContact CB-O 3.31Å; A105-S144 WeakPolarHBondContact CB-O 3.27Å; A105-L145 HydrophobicContact CB-CG 4.37Å
106S98.3Very high96.1Very high29 Ų2946.5 Ų46.520%0.20326%0.264CS..EExtended strand (participates in β ladder)trans-145.7153.2175.970.80000111.4F108 L143 S144S106-F108 VanDerWaalsContact OG-CE2 3.29Å; S106-F108 WeakPolarHBondContact OG-CE2 3.37Å; S106-L143 CarbonylContact O-C 3.48Å; S106-L143 WeakPolarHBondContact O-CA 3.3Å; S106-S144 PolarHBondContact N-O 2.86Å; S106-S144 PolarHBondContact O-N 2.92Å; S106-S144 PolarHBondContact OG-OG 3Å
107A98.6Very high96Very high1 Ų153 Ų531%0.00830%0.299CS..EExtended strand (participates in β ladder)trans-135.2136.6177.300000110.3F92 L115 Y120 R142 L143F92-A107 HydrophobicContact CZ-CB 4.41Å; A107-L115 HydrophobicContact CB-CB 4.29Å; A107-L115 HydrophobicContact CB-CD1 3.77Å; A107-L115 HydrophobicContact CB-CG 4.11Å; A107-L115 PolarHBondContact O-N 3.49Å; A107-Y120 HydrophobicContact CB-CD1 4.07Å; A107-Y120 HydrophobicContact CB-CD2 4.02Å; A107-Y120 HydrophobicContact CB-CE1 4.32Å; A107-Y120 HydrophobicContact CB-CE2 4.24Å; A107-Y120 HydrophobicContact CB-CG 3.91Å; A107-R142 WeakPolarHBondContact CA-O 2.99Å; A107-L143 HydrophobicContact CB-CD2 3.48Å; A107-L143 VanDerWaalsContact CB-CD2 3.48Å
108F98.5Very high96.1Very high53 Ų5357.2 Ų57.223%0.23232%0.316CS..EExtended strand (participates in β ladder)trans-129.5142.5-179.9-59.5-99.2000111.1S106 N112 Q113 P114 T141 R142S106-F108 VanDerWaalsContact OG-CE2 3.29Å; S106-F108 WeakPolarHBondContact OG-CE2 3.37Å; F108-N112 WeakPolarHBondContact CD1-O 3.16Å; F108-Q113 CarbonylContact C-O 3.54Å; F108-Q113 VanDerWaalsContact CA-O 3.29Å; F108-Q113 WeakPolarHBondContact CA-O 3.28Å; F108-P114 HydrophobicContact CD1-CB 4.29Å; F108-P114 HydrophobicContact CD1-CG 4.14Å; F108-P114 HydrophobicContact CE1-CB 4.24Å; F108-P114 HydrophobicContact CE1-CG 3.88Å; F108-T141 PolarHBondContact O-N 3.17Å; F108-T141 PolarHBondContact O-OG1 2.9Å; F108-R142 HydrophobicContact CB-CB 4.17Å; F108-R142 HydrophobicContact CD2-CB 4.19Å; F108-R142 HydrophobicContact CD2-CG 4.32Å; F108-R142 PolarHBondContact N-O 2.8Å; F108-R142 PolarHBondContact O-N 2.96Å
109G98.2Very high96.6Very high3 Ų354.3 Ų54.33%0.03130%0.296CS..  trans-94-159.2168.700000112.2Q113 T141G109-Q113 PolarHBondContact N-O 3.34Å; G109-T141 WeakPolarHBondContact O-CG2 3.34Å; G109-T141 PolarHBondContact O-OG1 2.76Å
110N97.2Very high97Very high47 Ų4754 Ų5425%0.25129%0.29SS..G310 helixtrans-60.6147-178.2-68-23.4000112.1Q83 T84 S85 N112 Q113 T141Q83-N110 CarbonylContact O-C 3.48Å; Q83-N110 WeakPolarHBondContact O-CA 3.31Å; T84-N110 WeakPolarHBondContact CA-OD1 3.25Å; S85-N110 PolarHBondContact N-OD1 2.71Å; S85-N110 PolarHBondContact O-ND2 2.95Å; S85-N110 PolarHBondContact O-OD1 2.93Å; N110-N112 VanDerWaalsContact C-N 3.29Å; N110-N112 PolarHBondContact O-N 2.8Å; N110-Q113 WeakPolarHBondContact O-CB 3.38Å; N110-Q113 VanDerWaalsContact O-CG 3.27Å; N110-Q113 WeakPolarHBondContact O-CG 2.91Å; N110-Q113 PolarHBondContact O-N 3.49Å; N110-T141 WeakPolarHBondContact OD1-CG2 3.41Å
111N96.1Very high97.3Very high102 Ų10258.2 Ų58.255%0.54531%0.306SS..G310 helixtrans57.637.9-178.9-52.3-48.9000113.6Q83 Q113Q83-N111 PolarHBondContact O-N 2.86Å; N111-Q113 PolarHBondContact O-N 2.96Å; N111-Q113 VanDerWaalsContact O-N 3.07Å; N111-Q113 PolarHBondContact O-NE2 2.8Å
112N93.6Very high97.4Very high72 Ų7257 Ų5739%0.38530%0.299SS..G310 helixtrans52.330-178.4-66.3-23000113.6Q83 F108 N110 P114Q83-N112 PolarHBondContact OE1-ND2 2.96Å; F108-N112 WeakPolarHBondContact CD1-O 3.16Å; N110-N112 VanDerWaalsContact C-N 3.29Å; N110-N112 PolarHBondContact O-N 2.8Å; N112-P114 WeakPolarHBondContact O-CD 3.3Å
113Q97.4Very high97.5Very high121 Ų12158.8 Ų58.857%0.56531%0.309SS*.PPolyproline II helixtrans-74.1120.1175.1-67.6-57.9-48.700109.1F108 G109 N110 N111 L115F108-Q113 CarbonylContact C-O 3.54Å; F108-Q113 VanDerWaalsContact CA-O 3.29Å; F108-Q113 WeakPolarHBondContact CA-O 3.28Å; G109-Q113 PolarHBondContact N-O 3.34Å; N110-Q113 WeakPolarHBondContact O-CB 3.38Å; N110-Q113 VanDerWaalsContact O-CG 3.27Å; N110-Q113 WeakPolarHBondContact O-CG 2.91Å; N110-Q113 PolarHBondContact O-N 3.49Å; N111-Q113 PolarHBondContact O-N 2.96Å; N111-Q113 VanDerWaalsContact O-N 3.07Å; N111-Q113 PolarHBondContact O-NE2 2.8Å; Q113-L115 PolarHBondContact O-N 2.88Å
114P98Very high97.5Very high87 Ų8759.3 Ų59.357%0.56531%0.307SS*.BIsolated β-bridgetrans-57.3134.8172.7-19.830.9000109.6F108 N112F108-P114 HydrophobicContact CD1-CB 4.29Å; F108-P114 HydrophobicContact CD1-CG 4.14Å; F108-P114 HydrophobicContact CE1-CB 4.24Å; F108-P114 HydrophobicContact CE1-CG 3.88Å; N112-P114 WeakPolarHBondContact O-CD 3.3Å
115L98.4Very high97.4Very high15 Ų1563.9 Ų63.98%0.07933%0.329CS..PPolyproline II helixtrans-66.3146.9167.3-62.6-169.7000108.9F92 A107 Q113 E119 Y120 F136 L140F92-L115 HydrophobicContact CE1-CD1 4.25Å; F92-L115 HydrophobicContact CZ-CD1 4.21Å; A107-L115 HydrophobicContact CB-CB 4.29Å; A107-L115 HydrophobicContact CB-CD1 3.77Å; A107-L115 HydrophobicContact CB-CG 4.11Å; A107-L115 PolarHBondContact O-N 3.49Å; Q113-L115 PolarHBondContact O-N 2.88Å; L115-E119 HydrophobicContact CB-CB 4.21Å; L115-Y120 HydrophobicContact CB-CD1 3.65Å; L115-Y120 HydrophobicContact CB-CE1 4.01Å; L115-Y120 WeakPolarHBondContact O-CE1 3.14Å; L115-F136 HydrophobicContact CD1-CD2 3.94Å; L115-F136 HydrophobicContact CD1-CE2 3.67Å; L115-L140 HydrophobicContact CD1-CD1 4.4Å
116S97.4Very high97.4Very high48 Ų4868.1 Ų68.134%0.33635%0.345SS..PPolyproline II helixtrans-73.2158.7174.863.50000111.4E118 E119 Y120S116-E118 PolarHBondContact O-N 2.98Å; S116-E119 WeakPolarHBondContact O-CB 3.45Å; S116-E119 PolarHBondContact O-N 2.85Å; S116-E119 WeakPolarHBondContact OG-CG 3.12Å; S116-E119 PolarHBondContact OG-OE1 2.88Å; S116-E119 VanDerWaalsContact OG-OE1 3.14Å; S116-Y120 WeakPolarHBondContact O-CD1 3.31Å
117D95.4Very high97.3Very high142 Ų14270.2 Ų70.276%0.75935%0.349SS*.THydrogen-bonded Turntrans-63.3-12.1177.8-61.6-18.1000113.3
118E97.7Very high97.3Very high127 Ų12771.2 Ų71.259%0.59335%0.352SS*.THydrogen-bonded Turntrans-80.5-25.1171-65.3-169.8-159.600112.8S116 V132 K135S116-E118 PolarHBondContact O-N 2.98Å; E118-V132 VanDerWaalsContact O-CB 3.31Å; E118-V132 WeakPolarHBondContact O-CB 3.49Å; E118-V132 WeakPolarHBondContact O-CG2 3.19Å; E118-K135 WeakPolarHBondContact O-CB 3.19Å; E118-K135 IonicContact OE2-NZ 3.74Å
119E98.6Very high97.3Very high13 Ų1368.7 Ų68.76%0.06134%0.341CS..THydrogen-bonded Turntrans-88.8-23.8-171.5-70.3-175.5-113.700113.1L115 S116 V132 F136 K137L115-E119 HydrophobicContact CB-CB 4.21Å; S116-E119 WeakPolarHBondContact O-CB 3.45Å; S116-E119 PolarHBondContact O-N 2.85Å; S116-E119 WeakPolarHBondContact OG-CG 3.12Å; S116-E119 PolarHBondContact OG-OE1 2.88Å; S116-E119 VanDerWaalsContact OG-OE1 3.14Å; E119-V132 PolarHBondContact O-N 2.8Å; E119-F136 HydrophobicContact CB-CD2 4.39Å; E119-F136 WeakPolarHBondContact O-CB 3.44Å; E119-K137 IonicContact OE1-NZ 3.72Å; E119-K137 PolarHBondContact OE1-NZ 2.69Å; E119-K137 WeakPolarHBondContact OE2-CB 3.35Å; E119-K137 WeakPolarHBondContact OE2-CG 3.18Å; E119-K137 PolarHBondContact OE2-N 3.19Å; E119-K137 VanDerWaalsContact OE2-N 3.08Å
120Y98.7Very high97.3Very high35 Ų3569 Ų6914%0.13734%0.343CS..EExtended strand (participates in β ladder)trans-147.5161.6179.980.9-77.4000111A107 L115 S116 V129 S130A107-Y120 HydrophobicContact CB-CD1 4.07Å; A107-Y120 HydrophobicContact CB-CD2 4.02Å; A107-Y120 HydrophobicContact CB-CE1 4.32Å; A107-Y120 HydrophobicContact CB-CE2 4.24Å; A107-Y120 HydrophobicContact CB-CG 3.91Å; L115-Y120 HydrophobicContact CB-CD1 3.65Å; L115-Y120 HydrophobicContact CB-CE1 4.01Å; L115-Y120 WeakPolarHBondContact O-CE1 3.14Å; S116-Y120 WeakPolarHBondContact O-CD1 3.31Å; Y120-V129 HydrophobicContact CD2-CG2 3.48Å; Y120-V129 VanDerWaalsContact CD2-CG2 3.48Å; Y120-V129 HydrophobicContact CE2-CG2 3.93Å; Y120-S130 CarbonylContact C-O 3.57Å; Y120-S130 VanDerWaalsContact CA-O 3.27Å; Y120-S130 WeakPolarHBondContact CA-O 3.37Å; Y120-S130 WeakPolarHBondContact CB-O 3.31Å
121Y98.1Very high97.4Very high97 Ų9768.3 Ų68.338%0.3834%0.338SS..EExtended strand (participates in β ladder)trans-136.2152.2173.570.5-81.2000110.8N123 Y128 V129 S130 H131 V132Y121-N123 HydrophobicContact CD2-CB 4.48Å; Y121-N123 HydrophobicContact CE2-CB 4.32Å; Y121-Y128 HydrophobicContact CD2-CE2 4.4Å; Y121-Y128 AromaticContact CE2-CE2 3.42Å; Y121-Y128 HydrophobicContact CE2-CE2 3.42Å; Y121-Y128 VanDerWaalsContact CE2-CE2 3.42Å; Y121-Y128 AromaticContact CE2-CZ 3.91Å; Y121-Y128 AromaticContact CZ-CE2 3.65Å; Y121-Y128 WeakPolarHBondContact OH-CE2 3.3Å; Y121-Y128 PolarHBondContact OH-OH 2.77Å; Y121-V129 WeakPolarHBondContact O-CA 3.46Å; Y121-S130 WeakPolarHBondContact CD1-O 3.29Å; Y121-S130 PolarHBondContact N-O 3.38Å; Y121-S130 PolarHBondContact O-N 3.07Å; Y121-H131 WeakPolarHBondContact CE1-O 3.48Å; Y121-V132 HydrophobicContact CD1-CG2 3.81Å
122F98.5Very high97.5Very high61 Ų6165.5 Ų65.527%0.26833%0.325SS..EExtended strand (participates in β ladder)trans-112.8117.8174.4171-130.5000109.5A102 A105 K124 Y128 V129 L145A102-F122 HydrophobicContact CB-CE2 3.83Å; A102-F122 HydrophobicContact CB-CZ 3.6Å; A105-F122 HydrophobicContact CB-CB 4.09Å; A105-F122 HydrophobicContact CB-CD1 4.36Å; A105-F122 HydrophobicContact CB-CD2 3.48Å; A105-F122 VanDerWaalsContact CB-CD2 3.48Å; A105-F122 HydrophobicContact CB-CE2 3.96Å; A105-F122 HydrophobicContact CB-CG 3.72Å; F122-K124 HydrophobicContact CE1-CB 4.07Å; F122-K124 HydrophobicContact CE1-CG 4.18Å; F122-K124 HydrophobicContact CZ-CB 4.15Å; F122-K124 HydrophobicContact CZ-CG 4.13Å; F122-Y128 VanDerWaalsContact CD2-O 3.32Å; F122-Y128 WeakPolarHBondContact CD2-O 3.5Å; F122-V129 HydrophobicContact CD2-CB 4.48Å; F122-L145 HydrophobicContact CE2-CD1 4.46Å; F122-L145 HydrophobicContact CE2-CG 4.43Å
123N97.7Very high97.7Very high39 Ų3967 Ų6721%0.20934%0.341CS..EExtended strand (participates in β ladder)trans-97.298.9173.6-169.8-30.8000109.5Y121 N125 E126 R127 Y128Y121-N123 HydrophobicContact CD2-CB 4.48Å; Y121-N123 HydrophobicContact CE2-CB 4.32Å; N123-N125 VanDerWaalsContact C-N 3.32Å; N123-N125 PolarHBondContact O-N 3.25Å; N123-N125 PolarHBondContact OD1-N 3.44Å; N123-N125 VanDerWaalsContact OD1-N 3.17Å; N123-E126 HydrophobicContact CB-CB 4.21Å; N123-E126 VanDerWaalsContact ND2-CD 3.26Å; N123-E126 WeakPolarHBondContact ND2-CG 3.44Å; N123-E126 PolarHBondContact ND2-OE2 2.83Å; N123-E126 PolarHBondContact O-N 2.95Å; N123-E126 PolarHBondContact OD1-N 2.97Å; N123-R127 WeakPolarHBondContact O-CA 3.33Å; N123-R127 PolarHBondContact O-N 2.85Å; N123-Y128 HydrophobicContact CB-CD1 4.47Å; N123-Y128 HydrophobicContact CB-CD2 4.46Å; N123-Y128 HydrophobicContact CB-CE1 4.09Å; N123-Y128 HydrophobicContact CB-CE2 4.01Å; N123-Y128 PolarHBondContact N-O 2.87Å; N123-Y128 PolarHBondContact O-N 2.88Å
124K96.9Very high97.6Very high93 Ų9365.2 Ų65.240%0.40436%0.355SS..THydrogen-bonded Turntrans-59.7-40-179.3-162.5-172.2178.5-162.20112.5E101 A102 F122 R127E101-K124 WeakPolarHBondContact OE1-CE 3.32Å; E101-K124 IonicContact OE1-NZ 3.26Å; E101-K124 PolarHBondContact OE1-NZ 2.8Å; A102-K124 HydrophobicContact CB-CG 4.47Å; A102-K124 WeakPolarHBondContact O-CE 3.39Å; A102-K124 WeakPolarHBondContact O-CG 3.45Å; F122-K124 HydrophobicContact CE1-CB 4.07Å; F122-K124 HydrophobicContact CE1-CG 4.18Å; F122-K124 HydrophobicContact CZ-CB 4.15Å; F122-K124 HydrophobicContact CZ-CG 4.13Å; K124-R127 PolarHBondContact O-N 3.15Å
125N95.1Very high97.6Very high138 Ų13866.4 Ų66.474%0.73835%0.351SS*.THydrogen-bonded Turntrans-72.9-40.7-176.1-65-25.3000112.1N123 R127N123-N125 VanDerWaalsContact C-N 3.32Å; N123-N125 PolarHBondContact O-N 3.25Å; N123-N125 PolarHBondContact OD1-N 3.44Å; N123-N125 VanDerWaalsContact OD1-N 3.17Å; N125-R127 VanDerWaalsContact C-N 3.33Å
126E96.4Very high97.6Very high107 Ų10766.7 Ų66.750%0.535%0.352SS..THydrogen-bonded Turntrans-87.9-5.1178.3-60.4-176.4158.800112.9N123 Y128N123-E126 HydrophobicContact CB-CB 4.21Å; N123-E126 VanDerWaalsContact ND2-CD 3.26Å; N123-E126 WeakPolarHBondContact ND2-CG 3.44Å; N123-E126 PolarHBondContact ND2-OE2 2.83Å; N123-E126 PolarHBondContact O-N 2.95Å; N123-E126 PolarHBondContact OD1-N 2.97Å; E126-Y128 HydrophobicContact CB-CD1 3.64Å; E126-Y128 HydrophobicContact CB-CE1 3.33Å; E126-Y128 HydrophobicContact CG-CE1 4.22Å; E126-Y128 WeakPolarHBondContact OE2-CE1 3.3Å; E126-Y128 VanDerWaalsContact OE2-CZ 3.27Å; E126-Y128 PolarHBondContact OE2-OH 3.11Å
127R97.6Very high97.6Very high73 Ų7371.6 Ų71.628%0.27537%0.367SS..THydrogen-bonded Turntrans6148173.9-54.2155.4-77.3-111.7-5.3114.2D95 V96 V100 A102 N123 K124 N125D95-R127 WeakPolarHBondContact CA-O 3.29Å; V96-R127 HydrophobicContact CG2-CB 3.69Å; V96-R127 PolarHBondContact N-O 2.88Å; V96-R127 VanDerWaalsContact N-O 3.08Å; V100-R127 HydrophobicContact CG2-CG 4.19Å; V100-R127 WeakPolarHBondContact O-CD 3.39Å; A102-R127 HydrophobicContact CB-CB 4.11Å; A102-R127 HydrophobicContact CB-CG 4.06Å; N123-R127 WeakPolarHBondContact O-CA 3.33Å; N123-R127 PolarHBondContact O-N 2.85Å; K124-R127 PolarHBondContact O-N 3.15Å; N125-R127 VanDerWaalsContact C-N 3.33Å
128Y98.3Very high97.7Very high22 Ų2265 Ų659%0.08633%0.333CS..EExtended strand (participates in β ladder)trans-146.3159.217468.4-102.8000113.5K93 L94 Y121 F122 N123 E126K93-Y128 HydrophobicContact CD-CD2 4.4Å; K93-Y128 HydrophobicContact CD-CG 4.4Å; K93-Y128 VanDerWaalsContact CE-CD1 3.44Å; K93-Y128 HydrophobicContact CG-CD2 4.23Å; K93-Y128 HydrophobicContact CG-CG 4.38Å; L94-Y128 CarbonylContact O-C 3.55Å; L94-Y128 WeakPolarHBondContact O-CA 3.3Å; L94-Y128 VanDerWaalsContact O-CB 3.24Å; L94-Y128 WeakPolarHBondContact O-CB 3.41Å; Y121-Y128 HydrophobicContact CD2-CE2 4.4Å; Y121-Y128 AromaticContact CE2-CE2 3.42Å; Y121-Y128 HydrophobicContact CE2-CE2 3.42Å; Y121-Y128 VanDerWaalsContact CE2-CE2 3.42Å; Y121-Y128 AromaticContact CE2-CZ 3.91Å; Y121-Y128 AromaticContact CZ-CE2 3.65Å; Y121-Y128 WeakPolarHBondContact OH-CE2 3.3Å; Y121-Y128 PolarHBondContact OH-OH 2.77Å; F122-Y128 VanDerWaalsContact CD2-O 3.32Å; F122-Y128 WeakPolarHBondContact CD2-O 3.5Å; N123-Y128 HydrophobicContact CB-CD1 4.47Å; N123-Y128 HydrophobicContact CB-CD2 4.46Å; N123-Y128 HydrophobicContact CB-CE1 4.09Å; N123-Y128 HydrophobicContact CB-CE2 4.01Å; N123-Y128 PolarHBondContact N-O 2.87Å; N123-Y128 PolarHBondContact O-N 2.88Å; E126-Y128 HydrophobicContact CB-CD1 3.64Å; E126-Y128 HydrophobicContact CB-CE1 3.33Å; E126-Y128 HydrophobicContact CG-CE1 4.22Å; E126-Y128 WeakPolarHBondContact OE2-CE1 3.3Å; E126-Y128 VanDerWaalsContact OE2-CZ 3.27Å; E126-Y128 PolarHBondContact OE2-OH 3.11Å
129V98.6Very high97.7Very high0 Ų060.4 Ų60.40%032%0.316CS..EExtended strand (participates in β ladder)trans-114.4136.6166.361.70000109.3K93 L94 A105 Y120 Y121 F122 L143 L145K93-V129 CarbonylContact C-O 3.46Å; K93-V129 WeakPolarHBondContact CA-O 3.44Å; L94-V129 HydrophobicContact CB-CG1 3.77Å; L94-V129 HydrophobicContact CD2-CG1 4.45Å; L94-V129 PolarHBondContact N-O 3.11Å; L94-V129 PolarHBondContact O-N 2.86Å; A105-V129 HydrophobicContact CB-CB 3.64Å; A105-V129 HydrophobicContact CB-CG1 4.06Å; A105-V129 HydrophobicContact CB-CG2 3.95Å; Y120-V129 HydrophobicContact CD2-CG2 3.48Å; Y120-V129 VanDerWaalsContact CD2-CG2 3.48Å; Y120-V129 HydrophobicContact CE2-CG2 3.93Å; Y121-V129 WeakPolarHBondContact O-CA 3.46Å; F122-V129 HydrophobicContact CD2-CB 4.48Å; V129-L143 HydrophobicContact CG1-CD2 4.4Å; V129-L145 HydrophobicContact CG1-CD1 4.45Å
130S98.7Very high97.7Very high9 Ų959.9 Ų59.96%0.06331%0.314CS..EExtended strand (participates in β ladder)trans-147.3154-175.2179.50000111.5F92 Y120 Y121F92-S130 WeakPolarHBondContact O-CA 3.1Å; F92-S130 PolarHBondContact O-OG 3.21Å; F92-S130 VanDerWaalsContact O-OG 3.08Å; Y120-S130 CarbonylContact C-O 3.57Å; Y120-S130 VanDerWaalsContact CA-O 3.27Å; Y120-S130 WeakPolarHBondContact CA-O 3.37Å; Y120-S130 WeakPolarHBondContact CB-O 3.31Å; Y121-S130 WeakPolarHBondContact CD1-O 3.29Å; Y121-S130 PolarHBondContact N-O 3.38Å; Y121-S130 PolarHBondContact O-N 3.07Å
131H98.6Very high97.7Very high34 Ų3458.3 Ų58.316%0.15731%0.308CS..EExtended strand (participates in β ladder)trans-60.6154169.375-59.8000112.1S91 F92 Y121 F136S91-H131 WeakPolarHBondContact CB-CE1 2.76Å; S91-H131 WeakPolarHBondContact CB-NE2 3.31Å; F92-H131 HydrophobicContact CD1-CB 3.66Å; F92-H131 HydrophobicContact CD2-CB 4.46Å; F92-H131 HydrophobicContact CE1-CB 3.44Å; F92-H131 VanDerWaalsContact CE1-CB 3.44Å; F92-H131 HydrophobicContact CE2-CB 4.27Å; F92-H131 VanDerWaalsContact CE2-N 3.25Å; F92-H131 HydrophobicContact CG-CB 4.17Å; F92-H131 HydrophobicContact CZ-CB 3.77Å; F92-H131 PolarHBondContact N-ND1 3.27Å; F92-H131 PolarHBondContact O-N 3.05Å; F92-H131 PolarHBondContact O-ND1 2.78Å; Y121-H131 WeakPolarHBondContact CE1-O 3.48Å; H131-F136 HydrophobicContact CB-CB 3.97Å; H131-F136 HydrophobicContact CB-CD1 3.89Å; H131-F136 HydrophobicContact CB-CG 3.98Å
132V98.4Very high97.7Very high42 Ų4257.3 Ų57.326%0.25530%0.303SS..PPolyproline II helixtrans-94.7120.9166.3178.10000108.8E118 E119 Y121 G134 K135 F136E118-V132 VanDerWaalsContact O-CB 3.31Å; E118-V132 WeakPolarHBondContact O-CB 3.49Å; E118-V132 WeakPolarHBondContact O-CG2 3.19Å; E119-V132 PolarHBondContact O-N 2.8Å; Y121-V132 HydrophobicContact CD1-CG2 3.81Å; V132-G134 PolarHBondContact O-N 2.8Å; V132-K135 HydrophobicContact CB-CB 4.05Å; V132-K135 HydrophobicContact CB-CG 4.45Å; V132-K135 HydrophobicContact CG1-CB 3.84Å; V132-K135 HydrophobicContact CG1-CG 3.7Å; V132-K135 PolarHBondContact O-N 2.98Å; V132-F136 PolarHBondContact O-N 3.47Å; V132-F136 VanDerWaalsContact O-N 3.12Å
133S96.4Very high97.7Very high105 Ų10554.4 Ų54.473%0.73429%0.291SS*.THydrogen-bonded Turntrans-60.2132.7-179.5-168.90000111.4K135S133-K135 PolarHBondContact O-N 2.82Å
134G96.2Very high97.7Very high83 Ų8353.4 Ų53.486%0.85629%0.286SS*.THydrogen-bonded Turntrans75.6-3.7-179.400000115.6V132V132-G134 PolarHBondContact O-N 2.8Å
135K97.8Very high97.8Very high111 Ų11149 Ų4948%0.48327%0.267SS..THydrogen-bonded Turntrans-113.5-38.6178.2-64.5-65.6-169.81620113.2E118 V132 S133 K137E118-K135 WeakPolarHBondContact O-CB 3.19Å; E118-K135 IonicContact OE2-NZ 3.74Å; V132-K135 HydrophobicContact CB-CB 4.05Å; V132-K135 HydrophobicContact CB-CG 4.45Å; V132-K135 HydrophobicContact CG1-CB 3.84Å; V132-K135 HydrophobicContact CG1-CG 3.7Å; V132-K135 PolarHBondContact O-N 2.98Å; S133-K135 PolarHBondContact O-N 2.82Å; K135-K137 PolarHBondContact O-N 2.87Å
136F98.2Very high97.9Very high22 Ų2246 Ų4610%0.09625%0.249CC..  trans-59126.8177175.4-131000112.3F89 F92 L115 E119 H131 V132 A138 A139 L140F89-F136 HydrophobicContact CB-CE1 3.61Å; F89-F136 HydrophobicContact CB-CZ 3.98Å; F89-F136 WeakPolarHBondContact O-CE1 3.37Å; F92-F136 HydrophobicContact CD1-CD1 4.14Å; F92-F136 AromaticContact CD1-CE1 3.65Å; F92-F136 HydrophobicContact CD1-CE1 3.65Å; F92-F136 HydrophobicContact CD1-CE2 4.29Å; F92-F136 AromaticContact CD1-CZ 3.76Å; F92-F136 HydrophobicContact CD1-CZ 3.76Å; F92-F136 HydrophobicContact CE1-CD1 4.02Å; F92-F136 AromaticContact CE1-CD2 3.88Å; F92-F136 HydrophobicContact CE1-CD2 3.88Å; F92-F136 AromaticContact CE1-CE1 3.78Å; F92-F136 HydrophobicContact CE1-CE1 3.78Å; F92-F136 AromaticContact CE1-CE2 3.67Å; F92-F136 HydrophobicContact CE1-CE2 3.67Å; F92-F136 HydrophobicContact CE1-CG 4.06Å; F92-F136 AromaticContact CE1-CZ 3.62Å; F92-F136 HydrophobicContact CE1-CZ 3.62Å; L115-F136 HydrophobicContact CD1-CD2 3.94Å; L115-F136 HydrophobicContact CD1-CE2 3.67Å; E119-F136 HydrophobicContact CB-CD2 4.39Å; E119-F136 WeakPolarHBondContact O-CB 3.44Å; H131-F136 HydrophobicContact CB-CB 3.97Å; H131-F136 HydrophobicContact CB-CD1 3.89Å; H131-F136 HydrophobicContact CB-CG 3.98Å; V132-F136 PolarHBondContact O-N 3.47Å; V132-F136 VanDerWaalsContact O-N 3.12Å; F136-A138 VanDerWaalsContact CE1-CA 3.43Å; F136-A138 VanDerWaalsContact CZ-CA 3.47Å; F136-A138 PolarHBondContact O-N 3.34Å; F136-A139 WeakPolarHBondContact CE2-O 3.46Å; F136-L140 HydrophobicContact CZ-CB 4.09Å
137K97.7Very high97.9Very high151 Ų15140.9 Ų40.966%0.65723%0.225SC*.  trans-84.822.3-176.1-61.6168.3-169.3140.70114.2E119 K135 A139E119-K137 IonicContact OE1-NZ 3.72Å; E119-K137 PolarHBondContact OE1-NZ 2.69Å; E119-K137 WeakPolarHBondContact OE2-CB 3.35Å; E119-K137 WeakPolarHBondContact OE2-CG 3.18Å; E119-K137 PolarHBondContact OE2-N 3.19Å; E119-K137 VanDerWaalsContact OE2-N 3.08Å; K135-K137 PolarHBondContact O-N 2.87Å; K137-A139 PolarHBondContact O-N 2.75Å
138A97.8Very high97.8Very high4 Ų439.3 Ų39.33%0.03322%0.224CC..SBendtrans65.4-1.7176.400000117.6Y88 F89 F136Y88-A138 HydrophobicContact CD1-CB 3.94Å; Y88-A138 HydrophobicContact CD2-CB 3.42Å; Y88-A138 VanDerWaalsContact CD2-CB 3.42Å; Y88-A138 HydrophobicContact CE1-CB 3.83Å; Y88-A138 HydrophobicContact CE2-CB 3.31Å; Y88-A138 HydrophobicContact CG-CB 3.74Å; F89-A138 PolarHBondContact N-O 3.26Å; F89-A138 VanDerWaalsContact O-CA 3.23Å; F89-A138 WeakPolarHBondContact O-CA 3.41Å; F89-A138 WeakPolarHBondContact O-CB 3.4Å; F136-A138 VanDerWaalsContact CE1-CA 3.43Å; F136-A138 VanDerWaalsContact CZ-CA 3.47Å; F136-A138 PolarHBondContact O-N 3.34Å
139A97.8Very high97.5Very high30 Ų3040 Ų4025%0.24823%0.231CC..  trans-95.3116.4179.100000111.4F136 K137F136-A139 WeakPolarHBondContact CE2-O 3.46Å; K137-A139 PolarHBondContact O-N 2.75Å
140L98.5Very high96.9Very high1 Ų142.4 Ų42.41%0.00525%0.246CC..  trans-136.5136176.6-173.873.2000110.2F48 W60 S85 F89 F92 L115 F136 L143F48-L140 HydrophobicContact CE2-CD2 4.29Å; F48-L140 HydrophobicContact CZ-CD2 4.21Å; W60-L140 HydrophobicContact CH2-CD2 4.41Å; W60-L140 HydrophobicContact CH2-CG 4.28Å; W60-L140 WeakPolarHBondContact CH2-O 3.22Å; S85-L140 VanDerWaalsContact CB-O 3.27Å; S85-L140 WeakPolarHBondContact CB-O 3.41Å; F89-L140 HydrophobicContact CD2-CB 3.78Å; F89-L140 HydrophobicContact CE1-CD2 4.47Å; F89-L140 HydrophobicContact CE2-CB 3.97Å; F89-L140 HydrophobicContact CG-CB 4.21Å; F92-L140 HydrophobicContact CB-CD2 3.96Å; F92-L140 HydrophobicContact CD1-CD1 4.3Å; F92-L140 HydrophobicContact CD1-CD2 3.93Å; F92-L140 HydrophobicContact CE1-CD1 4.14Å; F92-L140 HydrophobicContact CG-CD2 3.9Å; F92-L140 HydrophobicContact CZ-CD1 4.38Å; L115-L140 HydrophobicContact CD1-CD1 4.4Å; F136-L140 HydrophobicContact CZ-CB 4.09Å; L140-L143 HydrophobicContact CD1-CD2 3.76Å; L140-L143 HydrophobicContact CD1-CG 3.93Å; L140-L143 HydrophobicContact CD2-CD1 4.01Å; L140-L143 HydrophobicContact CD2-CG 4.14Å; L140-L143 HydrophobicContact CG-CG 4.49Å
141T98.2Very high95.8Very high3 Ų347.1 Ų47.12%0.01828%0.277CS..SBendtrans-130.7-26.4174.460.20000112.6E78 R79 F108 G109 N110E78-T141 CarbonylContact C-O 3.53Å; E78-T141 VanDerWaalsContact CA-O 3.31Å; E78-T141 WeakPolarHBondContact CA-O 3.22Å; R79-T141 PolarHBondContact N-O 3.49Å; F108-T141 PolarHBondContact O-N 3.17Å; F108-T141 PolarHBondContact O-OG1 2.9Å; G109-T141 WeakPolarHBondContact O-CG2 3.34Å; G109-T141 PolarHBondContact O-OG1 2.76Å; N110-T141 WeakPolarHBondContact OD1-CG2 3.41Å
142R98.5Very high94.1Very high76 Ų7653 Ų5329%0.28731%0.306SS..EExtended strand (participates in β ladder)trans-149.4139.9-178.5-173.8-175.6177.3107.1-1.5112.1V76 V77 E78 A107 F108V76-R142 HydrophobicContact CG1-CG 4.33Å; V77-R142 CarbonylContact O-C 3.55Å; V77-R142 VanDerWaalsContact O-CA 3.25Å; V77-R142 WeakPolarHBondContact O-CA 3.5Å; E78-R142 HydrophobicContact CB-CG 4.34Å; E78-R142 VanDerWaalsContact CD-NH1 3.32Å; E78-R142 HydrophobicContact CG-CB 4.33Å; E78-R142 HydrophobicContact CG-CG 4.37Å; E78-R142 WeakPolarHBondContact OE1-CD 3.48Å; E78-R142 IonicContact OE1-CZ 3.72Å; E78-R142 IonicContact OE1-NE 3.44Å; E78-R142 IonicContact OE1-NH1 2.8Å; E78-R142 PolarHBondContact OE1-NH1 2.98Å; E78-R142 IonicContact OE2-NH1 3.7Å; E78-R142 PolarHBondContact OE2-NH1 3.15Å; A107-R142 WeakPolarHBondContact CA-O 2.99Å; F108-R142 HydrophobicContact CB-CB 4.17Å; F108-R142 HydrophobicContact CD2-CB 4.19Å; F108-R142 HydrophobicContact CD2-CG 4.32Å; F108-R142 PolarHBondContact N-O 2.8Å; F108-R142 PolarHBondContact O-N 2.96Å
143L98.5Very high92.1Very high0 Ų059 Ų590%033%0.329CS..EExtended strand (participates in β ladder)trans-125145.1163.8-66170.5000109.2F48 V76 V77 F92 L94 S106 A107 V129 L140F48-L143 HydrophobicContact CD2-CD1 3.92Å; F48-L143 HydrophobicContact CE2-CD1 3.6Å; V76-L143 WeakPolarHBondContact CA-O 3.31Å; V77-L143 HydrophobicContact CB-CB 4.37Å; V77-L143 PolarHBondContact N-O 2.86Å; V77-L143 PolarHBondContact O-N 2.78Å; F92-L143 HydrophobicContact CD2-CD1 3.72Å; F92-L143 HydrophobicContact CD2-CD2 3.93Å; F92-L143 HydrophobicContact CD2-CG 4.45Å; F92-L143 HydrophobicContact CE2-CD1 4.26Å; F92-L143 HydrophobicContact CE2-CD2 3.6Å; F92-L143 HydrophobicContact CG-CD1 4.35Å; F92-L143 HydrophobicContact CZ-CD2 4.23Å; L94-L143 HydrophobicContact CB-CD1 3.99Å; L94-L143 HydrophobicContact CD2-CB 3.85Å; S106-L143 CarbonylContact O-C 3.48Å; S106-L143 WeakPolarHBondContact O-CA 3.3Å; A107-L143 HydrophobicContact CB-CD2 3.48Å; A107-L143 VanDerWaalsContact CB-CD2 3.48Å; V129-L143 HydrophobicContact CG1-CD2 4.4Å; L140-L143 HydrophobicContact CD1-CD2 3.76Å; L140-L143 HydrophobicContact CD1-CG 3.93Å; L140-L143 HydrophobicContact CD2-CD1 4.01Å; L140-L143 HydrophobicContact CD2-CG 4.14Å; L140-L143 HydrophobicContact CG-CG 4.49Å
144S98.3Very high90Very high17 Ų1759 Ų5912%0.11933%0.326CS..EExtended strand (participates in β ladder)trans-133.4148.6166.276.70000111.4C75 A105 S106C75-S144 CarbonylContact O-C 3.51Å; C75-S144 VanDerWaalsContact O-CA 3.3Å; C75-S144 WeakPolarHBondContact O-CA 3.14Å; A105-S144 CarbonylContact C-O 3.54Å; A105-S144 WeakPolarHBondContact CA-O 2.97Å; A105-S144 VanDerWaalsContact CB-O 3.31Å; A105-S144 WeakPolarHBondContact CB-O 3.27Å; S106-S144 PolarHBondContact N-O 2.86Å; S106-S144 PolarHBondContact O-N 2.92Å; S106-S144 PolarHBondContact OG-OG 3Å
145L98.2Very high88.2Confident0 Ų064.5 Ų64.50%033%0.329CS..EExtended strand (participates in β ladder)trans-139.7120.3171.4-162.4156.8000108.4G74 C75 L94 V96 A102 S104 A105 F122 V129 F147G74-L145 WeakPolarHBondContact CA-O 3.11Å; C75-L145 PolarHBondContact N-O 3.11Å; C75-L145 PolarHBondContact O-N 2.91Å; L94-L145 HydrophobicContact CD2-CB 4.11Å; V96-L145 HydrophobicContact CG1-CD2 4.01Å; V96-L145 HydrophobicContact CG2-CD2 3.72Å; A102-L145 HydrophobicContact CB-CD2 4.2Å; S104-L145 WeakPolarHBondContact O-CA 3.37Å; A105-L145 HydrophobicContact CB-CG 4.37Å; F122-L145 HydrophobicContact CE2-CD1 4.46Å; F122-L145 HydrophobicContact CE2-CG 4.43Å; V129-L145 HydrophobicContact CG1-CD1 4.45Å; L145-F147 HydrophobicContact CD2-CB 4.15Å; L145-F147 HydrophobicContact CD2-CD1 3.48Å; L145-F147 VanDerWaalsContact CD2-CD1 3.48Å; L145-F147 HydrophobicContact CD2-CE1 4.3Å; L145-F147 HydrophobicContact CD2-CG 4.22Å
146E97.1Very high85.6Confident75 Ų7569.8 Ų69.835%0.3536%0.362SS..EExtended strand (participates in β ladder)trans-101.7141.3175.3-60.4-177166.800109.8Y73 L103 S104Y73-E146 WeakPolarHBondContact O-CA 3.45Å; L103-E146 HydrophobicContact CB-CB 4.45Å; L103-E146 PolarHBondContact N-O 2.98Å; S104-E146 PolarHBondContact N-O 2.01Å; S104-E146 PolarHBondContact O-N 2.94Å; S104-E146 WeakPolarHBondContact OG-CB 3.5Å; S104-E146 PolarHBondContact OG-OE2 2.86Å; S104-E146 VanDerWaalsContact OG-OE2 3.11Å
147F96.6Very high85Confident1 Ų172.2 Ų72.20%0.00438%0.375CS..EExtended strand (participates in β ladder)trans-156.6162.7-174.753.5-85.9000111.1I44 L64 Y73 C75 V96 V100 E101 L145I44-F147 HydrophobicContact CD1-CE2 3.95Å; I44-F147 HydrophobicContact CG2-CE2 3.62Å; I44-F147 HydrophobicContact CG2-CZ 3.95Å; L64-F147 HydrophobicContact CD1-CE1 4.42Å; L64-F147 HydrophobicContact CD1-CZ 3.71Å; Y73-F147 VanDerWaalsContact CB-CZ 3.45Å; Y73-F147 HydrophobicContact CD1-CE2 4.45Å; Y73-F147 HydrophobicContact CD2-CD2 4.42Å; Y73-F147 HydrophobicContact CD2-CE2 4.12Å; Y73-F147 HydrophobicContact CG-CD2 4.34Å; Y73-F147 AromaticContact CG-CE2 3.71Å; Y73-F147 HydrophobicContact CG-CE2 3.71Å; Y73-F147 HydrophobicContact CG-CZ 4.25Å; Y73-F147 PolarHBondContact N-O 2.98Å; Y73-F147 PolarHBondContact O-N 3.2Å; C75-F147 HydrophobicContact CB-CE1 4Å; V96-F147 HydrophobicContact CB-CE1 4.4Å; V96-F147 HydrophobicContact CG1-CD1 3.99Å; V96-F147 HydrophobicContact CG1-CE1 3.62Å; V96-F147 HydrophobicContact CG1-CZ 4.06Å; V96-F147 HydrophobicContact CG2-CD1 4.23Å; V96-F147 HydrophobicContact CG2-CG 4.31Å; V100-F147 HydrophobicContact CB-CB 4.35Å; V100-F147 HydrophobicContact CB-CD2 3.93Å; V100-F147 HydrophobicContact CB-CG 4.48Å; V100-F147 HydrophobicContact CG1-CD2 3.77Å; V100-F147 HydrophobicContact CG1-CE2 4.18Å; V100-F147 HydrophobicContact CG2-CB 4.42Å; V100-F147 HydrophobicContact CG2-CD2 4.29Å; E101-F147 CarbonylContact O-C 3.55Å; E101-F147 WeakPolarHBondContact O-CA 3.3Å; E101-F147 VanDerWaalsContact O-CB 3.31Å; E101-F147 WeakPolarHBondContact O-CB 3.37Å; L145-F147 HydrophobicContact CD2-CB 4.15Å; L145-F147 HydrophobicContact CD2-CD1 3.48Å; L145-F147 VanDerWaalsContact CD2-CD1 3.48Å; L145-F147 HydrophobicContact CD2-CE1 4.3Å; L145-F147 HydrophobicContact CD2-CG 4.22Å
148V94.5Very high84.3Confident40 Ų4068 Ų6824%0.24236%0.36CS..EExtended strand (participates in β ladder)trans-115.5138.8172.4-69.70000110.5K71 V100 E101 L103 T150K71-V148 CarbonylContact O-C 3.46Å; K71-V148 WeakPolarHBondContact O-CA 2.8Å; V100-V148 CarbonylContact C-O 3.48Å; V100-V148 WeakPolarHBondContact CA-O 3.21Å; V100-V148 WeakPolarHBondContact CB-O 3.45Å; E101-V148 HydrophobicContact CB-CG2 3.78Å; E101-V148 PolarHBondContact N-O 3.07Å; E101-V148 PolarHBondContact O-N 3.4Å; L103-V148 HydrophobicContact CD1-CG1 3.84Å; L103-V148 HydrophobicContact CD2-CG2 4.37Å; L103-V148 HydrophobicContact CG-CG1 4.41Å; V148-T150 PolarHBondContact O-N 3.03Å
149S92Very high83.6Confident35 Ų3571.6 Ų71.625%0.24538%0.378CS..EExtended strand (participates in β ladder)trans-69.3129.4170.265.10000109.7K71K71-S149 PolarHBondContact O-N 3.25Å
150T87.3Confident82.8Confident52 Ų5274 Ų7432%0.31939%0.386SS..PPolyproline II helixtrans-97.5135.5172.358.80000108.1P99 E101 V148 M152P99-T150 WeakPolarHBondContact CB-OG1 3.48Å; P99-T150 WeakPolarHBondContact CG-O 3.28Å; P99-T150 PolarHBondContact O-N 3.32Å; P99-T150 PolarHBondContact O-OG1 3.29Å; E101-T150 HydrophobicContact CB-CG2 4.19Å; V148-T150 PolarHBondContact O-N 3.03Å; T150-M152 PolarHBondContact O-N 3.38Å
151P74.8Confident81.8Confident108 Ų10878.6 Ų78.670%0.70141%0.41SS*.PPolyproline II helixtrans-54.9131.3171.4-19.830.1000109.2K153P151-K153 PolarHBondContact O-N 3.38Å
152M63.2Low80.7Confident156 Ų15683.6 Ų83.677%0.76844%0.436SS*.PPolyproline II helixtrans-58.9117.7165.7-68.3-175.279.200106.7P99 T150 P154P99-M152 HydrophobicContact CB-CG 4.19Å; P99-M152 HydrophobicContact CG-CG 3.61Å; T150-M152 PolarHBondContact O-N 3.38Å; M152-P154 WeakPolarHBondContact O-CD 3.35Å
153K57.4Low79.4Confident169 Ų16984.1 Ų84.174%0.73545%0.447SS*.PPolyproline II helixtrans-59.6127.3167.1-169.4179.5179.7-176.50105.9P151 E155P151-K153 PolarHBondContact O-N 3.38Å; K153-E155 PolarHBondContact O-N 3.4Å
154P51.7Low77.9Confident104 Ų10490.6 Ų90.668%0.67548%0.481SS*.PPolyproline II helixtrans-53.6128.9170.3-19.830000107.8M152 L156M152-P154 WeakPolarHBondContact O-CD 3.35Å; P154-L156 PolarHBondContact O-N 3.39Å; P154-L156 VanDerWaalsContact O-N 3.11Å
155E58Low76.3Confident199 Ų19996.8 Ų96.893%0.9351%0.511SS*.PPolyproline II helixtrans-59117.2165.9-70-175.5160.500106.6K153K153-E155 PolarHBondContact O-N 3.4Å
156L44.3Very low74.3Confident222 Ų222105.5 Ų105.5100%1.16256%0.558SS**  trans-76.50177.1-92.7151.9000110.1P154P154-L156 PolarHBondContact O-N 3.39Å; P154-L156 VanDerWaalsContact O-N 3.11Å

Retrieved 156 of 156 residues in 79.9 ms (Link to these results)