A0A087WUI2_HUMAN Loading...

Heterogeneous nuclear ribonucleoproteins A2/B1

AlphaFold DB , UniProt , Accession A0A087WUI2, Species HUMAN (Homo sapiens, Human), Gene HNRNPA2B1, Length 261 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
1M39.4Very low45.6Very low243 Ų243168.7 Ų168.7100%1.19788%0.877SS**  0141.10-76.2173.817200107.6
2E41.7Very low46.5Very low185 Ų185175.2 Ų175.286%0.86488%0.882SS**  trans-62143.7-151.6-66.8142.1139.200115
3K37.2Very low47.2Very low203 Ų203177.1 Ų177.188%0.88388%0.881SS**  trans-93.2105.4155.4-86.5-173.8175.3-176.90107.1L5K3-L5 PolarHBondContact O-N 3.26Å
4T42Very low48.1Very low134 Ų134179 Ų17982%0.82288%0.881SS**  trans-56.51201693.60000109.2E6T4-E6 PolarHBondContact O-N 3.38Å
5L44.9Very low49.8Very low166 Ų166178.4 Ų178.487%0.86987%0.865SS**  trans-78108.5169.9-72.8162.1000107.4K3 T7K3-L5 PolarHBondContact O-N 3.26Å; L5-T7 PolarHBondContact O-N 3.34Å
6E43.6Very low52.1Low186 Ų186172.7 Ų172.787%0.86984%0.837SS**  trans-64.1112.5167-73.4179.6158.900108.4T4 V8T4-E6 PolarHBondContact O-N 3.38Å; E6-V8 PolarHBondContact O-N 2.82Å
7T48.8Very low54.4Low135 Ų135171.5 Ų171.583%0.82883%0.826SS**  trans-72.1110.6173.648.70000108.8L5L5-T7 PolarHBondContact O-N 3.34Å
8V50.8Low56.5Low134 Ų134167.2 Ų167.281%0.81281%0.805SS**  trans-60.8129.2171.4-155.90000108.5E6 L10E6-V8 PolarHBondContact O-N 2.82Å; V8-L10 PolarHBondContact O-N 3.35Å
9P47.2Very low58.5Low118 Ų118161.1 Ų161.177%0.76678%0.775SS**  trans-59.5122.7176.6-2131.9000109.7E11P9-E11 PolarHBondContact O-N 3.16Å
10L54.8Low60.3Low170 Ų170155.2 Ų155.289%0.8975%0.746SS**  trans-61.5103.4174.7-152.786.2000107.4V8 R12V8-L10 PolarHBondContact O-N 3.35Å; L10-R12 PolarHBondContact O-N 3.18Å
11E50.7Low62.1Low182 Ų182148.1 Ų148.185%0.8571%0.711SS**  trans-47.6115.3171.1-100.6-179.1154.300107.8P9 K13P9-E11 PolarHBondContact O-N 3.16Å; E11-K13 PolarHBondContact O-N 3.43Å
12R56.3Low64.9Low246 Ų246138.3 Ų138.393%0.92866%0.662SS**  trans-72.183.7-178.7-152.2178.2-173.4-176.62.2106.4L10 K14L10-R12 PolarHBondContact O-N 3.18Å; R12-K14 PolarHBondContact O-N 3.38Å
13K55.7Low67.6Low200 Ų200129.5 Ų129.587%0.8762%0.621SS**  trans-47.9113.6179.8-153.2177.9-172.3-1770107.2E11 R15E11-K13 PolarHBondContact O-N 3.43Å; K13-R15 PolarHBondContact O-N 2.91Å
14K60.3Low70.5Confident204 Ų204122.5 Ų122.589%0.88759%0.59SS**  trans-58.2108.2-175.8-166.4176.6-177-179.90107R12 E16R12-K14 PolarHBondContact O-N 3.38Å; K14-E16 PolarHBondContact O-N 3.21Å
15R73.3Confident73.2Confident170 Ų170116.1 Ų116.164%0.64255%0.551SS**PPolyproline II helixtrans-67.4132.1-175.1-169.8175.2173.9-156-4.3108.4K13K13-R15 PolarHBondContact O-N 2.91Å
16E86.6Confident75.7Confident87 Ų87108.4 Ų108.441%0.40751%0.512SS..PPolyproline II helixtrans-53.6140.8175.1-65.1166.2173.200110.3K14 R21 S71 M72K14-E16 PolarHBondContact O-N 3.21Å; E16-R21 HydrophobicContact CB-CG 4.14Å; E16-R21 PolarHBondContact O-NE 3.18Å; E16-R21 WeakPolarHBondContact OE2-CD 3.36Å; E16-S71 VanDerWaalsContact OE2-CA 3.29Å; E16-S71 WeakPolarHBondContact OE2-CA 3.48Å; E16-M72 PolarHBondContact OE2-N 3.22Å
17K91.6Very high78.3Confident152 Ų152100.9 Ų100.966%0.66149%0.485SS*.PPolyproline II helixtrans-56.4144.5178.9-54-174.9-179.4176.30109.4Q19 F20K17-Q19 PolarHBondContact O-N 3.36Å; K17-F20 HydrophobicContact CB-CD2 3.7Å; K17-F20 HydrophobicContact CB-CE2 4.09Å; K17-F20 HydrophobicContact CD-CD2 4.42Å; K17-F20 HydrophobicContact CD-CE2 3.93Å; K17-F20 HydrophobicContact CG-CD2 4.14Å; K17-F20 HydrophobicContact CG-CE2 4.08Å; K17-F20 PolarHBondContact O-N 2.83Å
18E92.8Very high80.6Confident94 Ų9494.5 Ų94.544%0.43945%0.445SS..G310 helixtrans-54.7-39.7-179.4-169.1-172.1139.900112.1F20 R21 K22 T68E18-F20 VanDerWaalsContact C-N 3.27Å; E18-F20 PolarHBondContact O-N 2.96Å; E18-R21 CarbonylContact O-C 3.51Å; E18-R21 WeakPolarHBondContact O-CA 3.4Å; E18-R21 PolarHBondContact O-N 3.21Å; E18-K22 WeakPolarHBondContact O-CB 3.26Å; E18-K22 PolarHBondContact O-N 2.96Å; E18-K22 IonicContact OE1-NZ 3.7Å; E18-K22 PolarHBondContact OE1-NZ 3.26Å; E18-T68 HydrophobicContact CG-CG2 3.62Å
19Q93.6Very high82.9Confident51 Ų5189.1 Ų89.124%0.23841%0.414CS..G310 helixtrans-52.8-42.9-179.9-164.962.440.800113.1K17 R21 K22 A96 V97 A98 L171K17-Q19 PolarHBondContact O-N 3.36Å; Q19-R21 PolarHBondContact O-N 3.08Å; Q19-K22 PolarHBondContact O-N 2.92Å; Q19-A96 PolarHBondContact NE2-O 3.01Å; Q19-V97 PolarHBondContact NE2-O 2.68Å; Q19-A98 HydrophobicContact CG-CB 4.41Å; Q19-L171 HydrophobicContact CG-CD2 4.2Å
20F95.3Very high85.2Confident43 Ų4388.3 Ų88.319%0.18940%0.399CS..G310 helixtrans-69.1-14.8179.1-70.9-62.1000114.2K17 E18 M72 L171K17-F20 HydrophobicContact CB-CD2 3.7Å; K17-F20 HydrophobicContact CB-CE2 4.09Å; K17-F20 HydrophobicContact CD-CD2 4.42Å; K17-F20 HydrophobicContact CD-CE2 3.93Å; K17-F20 HydrophobicContact CG-CD2 4.14Å; K17-F20 HydrophobicContact CG-CE2 4.08Å; K17-F20 PolarHBondContact O-N 2.83Å; E18-F20 VanDerWaalsContact C-N 3.27Å; E18-F20 PolarHBondContact O-N 2.96Å; F20-M72 HydrophobicContact CB-CE 3.48Å; F20-M72 VanDerWaalsContact CB-CE 3.48Å; F20-M72 HydrophobicContact CD1-CE 3.39Å; F20-M72 HydrophobicContact CE1-CE 4.27Å; F20-M72 HydrophobicContact CG-CE 3.57Å; F20-L171 HydrophobicContact CD1-CB 3.81Å; F20-L171 HydrophobicContact CD1-CD1 3.7Å; F20-L171 HydrophobicContact CD1-CG 4.38Å; F20-L171 HydrophobicContact CE1-CB 3.43Å; F20-L171 VanDerWaalsContact CE1-CB 3.43Å; F20-L171 HydrophobicContact CE1-CD1 4.23Å; F20-L171 HydrophobicContact CE1-CG 4.45Å; F20-L171 HydrophobicContact CZ-CB 4.42Å
21R97.3Very high87.2Confident7 Ų788.1 Ų88.13%0.02639%0.393CS..G310 helixtrans-113.210-175-55.9-171.4-72.8117.221.2112.1E16 E18 Q19 T68 F69 S70 S71E16-R21 HydrophobicContact CB-CG 4.14Å; E16-R21 PolarHBondContact O-NE 3.18Å; E16-R21 WeakPolarHBondContact OE2-CD 3.36Å; E18-R21 CarbonylContact O-C 3.51Å; E18-R21 WeakPolarHBondContact O-CA 3.4Å; E18-R21 PolarHBondContact O-N 3.21Å; Q19-R21 PolarHBondContact O-N 3.08Å; R21-T68 HydrophobicContact CB-CG2 4.44Å; R21-T68 CarbonylContact O-C 3.52Å; R21-T68 WeakPolarHBondContact O-CA 3.32Å; R21-F69 PolarHBondContact NH1-O 3.33Å; R21-F69 PolarHBondContact O-N 3.35Å; R21-S70 WeakPolarHBondContact CD-O 3.14Å; R21-S70 VanDerWaalsContact NH1-C 3.28Å; R21-S70 PolarHBondContact NH1-O 2.73Å; R21-S71 VanDerWaalsContact CD-CA 3.45Å
22K97.9Very high89.4Confident37 Ų3779.5 Ų79.516%0.16135%0.353CS..EExtended strand (participates in β ladder)trans-116.2131.2-171.2-167.6172.1-1601530111.3E18 Q19 F66 V67 T68 A96E18-K22 WeakPolarHBondContact O-CB 3.26Å; E18-K22 PolarHBondContact O-N 2.96Å; E18-K22 IonicContact OE1-NZ 3.7Å; E18-K22 PolarHBondContact OE1-NZ 3.26Å; Q19-K22 PolarHBondContact O-N 2.92Å; K22-F66 HydrophobicContact CD-CD1 4.43Å; K22-F66 HydrophobicContact CG-CB 4.5Å; K22-F66 HydrophobicContact CG-CD1 4.34Å; K22-V67 WeakPolarHBondContact CA-O 3.49Å; K22-T68 HydrophobicContact CB-CG2 4.45Å; K22-A96 HydrophobicContact CB-CB 3.9Å; K22-A96 HydrophobicContact CD-CB 4.12Å; K22-A96 HydrophobicContact CG-CB 3.77Å; K22-A96 WeakPolarHBondContact O-CB 3.26Å; K22-A96 PolarHBondContact O-N 3.08Å
23L98.5Very high91.4Very high0 Ų070.3 Ų70.30%032%0.324CS..EExtended strand (participates in β ladder)trans-110.1136.8171.8-67.3179.3000110.1I25 F66 V67 F69 V75 A78 M79 K94 R95L23-I25 HydrophobicContact CB-CD1 3.72Å; L23-I25 HydrophobicContact CD1-CD1 4.46Å; L23-F66 WeakPolarHBondContact O-CA 3.24Å; L23-V67 HydrophobicContact CB-CG2 3.85Å; L23-V67 HydrophobicContact CD1-CG2 4.42Å; L23-V67 PolarHBondContact N-O 3.25Å; L23-V67 PolarHBondContact O-N 2.92Å; L23-F69 HydrophobicContact CD1-CE2 4.08Å; L23-V75 HydrophobicContact CD1-CG1 4.23Å; L23-V75 HydrophobicContact CD2-CG1 3.51Å; L23-V75 HydrophobicContact CG-CG1 3.84Å; L23-A78 HydrophobicContact CD1-CB 4.22Å; L23-M79 HydrophobicContact CD1-CG 4.42Å; L23-M79 HydrophobicContact CD1-SD 4.13Å; L23-M79 HydrophobicContact CD2-CG 4.01Å; L23-M79 HydrophobicContact CD2-SD 3.75Å; L23-K94 CarbonylContact C-O 3.44Å; L23-K94 WeakPolarHBondContact CA-O 3.24Å; L23-K94 WeakPolarHBondContact CD2-O 3.47Å; L23-R95 HydrophobicContact CD2-CG 4.14Å
24F98.4Very high93.4Very high56 Ų5664.1 Ų64.125%0.24630%0.298CS..EExtended strand (participates in β ladder)trans-80.7131.1158.6167.5-91.7000108.6G26 F64 F66 P93 K94F24-G26 VanDerWaalsContact CE1-CA 3.45Å; F24-F64 HydrophobicContact CD2-CD2 4.02Å; F24-F64 HydrophobicContact CE2-CB 3.8Å; F24-F64 AromaticContact CE2-CD2 3.4Å; F24-F64 HydrophobicContact CE2-CD2 3.4Å; F24-F64 HydrophobicContact CE2-CE2 4.13Å; F24-F64 AromaticContact CE2-CG 3.81Å; F24-F64 HydrophobicContact CE2-CG 3.81Å; F24-F64 HydrophobicContact CZ-CB 3.9Å; F24-F64 HydrophobicContact CZ-CD2 4.31Å; F24-F64 HydrophobicContact CZ-CG 4.29Å; F24-F66 HydrophobicContact CB-CD1 4.13Å; F24-F66 HydrophobicContact CB-CE1 3.85Å; F24-F66 AromaticContact CD2-CE1 3.86Å; F24-F66 HydrophobicContact CD2-CE1 3.86Å; F24-F66 AromaticContact CD2-CZ 3.88Å; F24-F66 HydrophobicContact CD2-CZ 3.88Å; F24-F66 HydrophobicContact CG-CE1 4.37Å; F24-P93 CarbonylContact O-C 3.53Å; F24-P93 VanDerWaalsContact O-CA 3.31Å; F24-P93 WeakPolarHBondContact O-CA 3.45Å; F24-K94 HydrophobicContact CD1-CB 4.31Å; F24-K94 PolarHBondContact N-O 3.06Å; F24-K94 PolarHBondContact O-N 3.28Å
25I98.5Very high95.2Very high0 Ų061.8 Ų61.80%029%0.291CS..EExtended strand (participates in β ladder)trans-114.9101.8176.9-45.3-52.3000108.7L23 L28 L37 Y41 F64 G65 V67 V91 P93L23-I25 HydrophobicContact CB-CD1 3.72Å; L23-I25 HydrophobicContact CD1-CD1 4.46Å; I25-L28 HydrophobicContact CB-CD2 4.26Å; I25-L28 HydrophobicContact CG2-CD2 3.48Å; I25-L28 VanDerWaalsContact CG2-CD2 3.48Å; I25-L28 HydrophobicContact CG2-CG 4.24Å; I25-L37 HydrophobicContact CG1-CD1 4.39Å; I25-L37 HydrophobicContact CG2-CD1 4.33Å; I25-Y41 HydrophobicContact CD1-CE1 4.16Å; I25-Y41 HydrophobicContact CD1-CE2 3.75Å; I25-Y41 VanDerWaalsContact CD1-CZ 3.47Å; I25-Y41 VanDerWaalsContact CD1-OH 3.3Å; I25-Y41 WeakPolarHBondContact CD1-OH 3.49Å; I25-Y41 HydrophobicContact CG1-CE2 3.77Å; I25-Y41 HydrophobicContact CG2-CE2 4.08Å; I25-F64 CarbonylContact O-C 3.59Å; I25-F64 WeakPolarHBondContact O-CA 3.36Å; I25-F64 WeakPolarHBondContact O-CB 3.26Å; I25-G65 PolarHBondContact N-O 3.19Å; I25-G65 PolarHBondContact O-N 3.18Å; I25-V67 HydrophobicContact CD1-CG2 3.94Å; I25-V67 HydrophobicContact CG1-CG1 4.35Å; I25-V67 HydrophobicContact CG1-CG2 4.14Å; I25-V91 HydrophobicContact CG2-CB 3.95Å; I25-V91 HydrophobicContact CG2-CG2 3.95Å; I25-P93 HydrophobicContact CD1-CB 3.85Å
26G97.9Very high96.3Very high5 Ų555 Ų555%0.05227%0.269CS..EExtended strand (participates in β ladder)trans-86158.717700000112.8F24 L28 V91 E92F24-G26 VanDerWaalsContact CE1-CA 3.45Å; G26-L28 VanDerWaalsContact C-N 3.34Å; G26-L28 PolarHBondContact O-N 2.84Å; G26-V91 WeakPolarHBondContact O-CA 3.45Å; G26-V91 WeakPolarHBondContact O-CB 3.5Å; G26-E92 PolarHBondContact N-O 2.89Å; G26-E92 PolarHBondContact O-N 3.42Å
27G97.6Very high96.9Very high28 Ų2850.9 Ų50.929%0.28925%0.25SC..SBendtrans71.326.1172.100000114.4G63 R89G27-G63 PolarHBondContact N-O 3.48Å; G27-R89 WeakPolarHBondContact O-CD 3.32Å; G27-R89 WeakPolarHBondContact O-CG 3.28Å; G27-R89 PolarHBondContact O-NE 3.36Å
28L98.3Very high97.2Very high0 Ų047.1 Ų47.10%023%0.231CC..  trans-60.5151.7173.9-63.4-177000111.3I25 G26 T32 L37 V52 G63 I86 R89 V91I25-L28 HydrophobicContact CB-CD2 4.26Å; I25-L28 HydrophobicContact CG2-CD2 3.48Å; I25-L28 VanDerWaalsContact CG2-CD2 3.48Å; I25-L28 HydrophobicContact CG2-CG 4.24Å; G26-L28 VanDerWaalsContact C-N 3.34Å; G26-L28 PolarHBondContact O-N 2.84Å; L28-T32 HydrophobicContact CB-CG2 4.49Å; L28-T32 HydrophobicContact CD1-CG2 4.24Å; L28-T32 HydrophobicContact CD2-CG2 4.21Å; L28-L37 HydrophobicContact CD1-CD2 4.15Å; L28-L37 HydrophobicContact CD2-CD1 3.96Å; L28-V52 HydrophobicContact CD1-CG1 4.42Å; L28-V52 HydrophobicContact CD1-CG2 4.22Å; L28-G63 PolarHBondContact N-O 3.2Å; L28-I86 HydrophobicContact CD2-CD1 4.47Å; L28-R89 PolarHBondContact O-NH1 3.32Å; L28-V91 HydrophobicContact CD2-CB 4.42Å; L28-V91 HydrophobicContact CD2-CG1 3.75Å
29S97.8Very high97.5Very high22 Ų2248.5 Ų48.515%0.15424%0.242CC..  trans-62.3150.6165.7-178.60000109.4E31 T32S29-E31 PolarHBondContact O-N 2.9Å; S29-E31 PolarHBondContact OG-N 3.25Å; S29-T32 WeakPolarHBondContact CB-OG1 3.34Å; S29-T32 PolarHBondContact N-OG1 3.23Å; S29-T32 WeakPolarHBondContact O-CB 3.33Å; S29-T32 PolarHBondContact O-N 2.9Å; S29-T32 PolarHBondContact O-OG1 3.47Å
30F96.4Very high97.7Very high101 Ų10148.6 Ų48.644%0.44324%0.24SC..THydrogen-bonded Turntrans-66.9-17.6172.8-64.9-45.1000112.5R60 S61F30-R60 VanDerWaalsContact CE2-NH2 3.27Å; F30-S61 WeakPolarHBondContact CD1-O 3.41Å; F30-S61 WeakPolarHBondContact O-CB 3.33Å
31E95.6Very high97.9Very high166 Ų16646.6 Ų46.678%0.77623%0.231SC*.THydrogen-bonded Turntrans-87.9-16.2176.8-60.7-177.8169.600112.8S29 T33S29-E31 PolarHBondContact O-N 2.9Å; S29-E31 PolarHBondContact OG-N 3.25Å; E31-T33 PolarHBondContact O-N 3.26Å
32T97.9Very high97.9Very high0 Ų050.2 Ų50.20%025%0.249CC..  trans-58.7125.2179.2-59.80000110.7L28 S29 L37 I86 D87L28-T32 HydrophobicContact CB-CG2 4.49Å; L28-T32 HydrophobicContact CD1-CG2 4.24Å; L28-T32 HydrophobicContact CD2-CG2 4.21Å; S29-T32 WeakPolarHBondContact CB-OG1 3.34Å; S29-T32 PolarHBondContact N-OG1 3.23Å; S29-T32 WeakPolarHBondContact O-CB 3.33Å; S29-T32 PolarHBondContact O-N 2.9Å; S29-T32 PolarHBondContact O-OG1 3.47Å; T32-L37 HydrophobicContact CG2-CB 4.1Å; T32-I86 HydrophobicContact CG2-CG2 4.17Å; T32-D87 WeakPolarHBondContact CA-OD2 3.23Å; T32-D87 WeakPolarHBondContact CB-OD2 3.35Å; T32-D87 WeakPolarHBondContact CG2-OD2 3.32Å; T32-D87 PolarHBondContact OG1-OD2 2.89Å
33T97.6Very high97.9Very high53 Ų5354.2 Ų54.233%0.32527%0.268SS..  trans-101.8161.7176.468.10000111.2E31 E35 S36 L37E31-T33 PolarHBondContact O-N 3.26Å; T33-E35 PolarHBondContact O-N 2.94Å; T33-E35 PolarHBondContact OG1-N 3.13Å; T33-S36 PolarHBondContact N-OG 2.56Å; T33-S36 PolarHBondContact O-N 3.33Å; T33-S36 PolarHBondContact O-OG 3.41Å; T33-S36 PolarHBondContact OG1-N 2.98Å; T33-S36 VanDerWaalsContact OG1-N 3.1Å; T33-S36 PolarHBondContact OG1-OG 2.77Å; T33-L37 WeakPolarHBondContact O-CB 3.19Å; T33-L37 PolarHBondContact O-N 2.91Å
34E97.6Very high97.9Very high70 Ų7056.4 Ų56.433%0.32728%0.276SS..Hα-helixtrans-55-34.7173-64.882.1173.700111.9R38 C50 V52 R54E34-R38 WeakPolarHBondContact O-CB 3.23Å; E34-R38 PolarHBondContact O-N 2.93Å; E34-C50 PolarHBondContact O-SG 2.83Å; E34-C50 VanDerWaalsContact O-SG 3.33Å; E34-V52 HydrophobicContact CG-CB 4.21Å; E34-V52 HydrophobicContact CG-CG2 4.2Å; E34-R54 IonicContact OE1-CZ 3.71Å; E34-R54 IonicContact OE1-NE 3.43Å; E34-R54 PolarHBondContact OE1-NE 2.77Å; E34-R54 IonicContact OE1-NH2 3.3Å; E34-R54 IonicContact OE2-CZ 3.99Å; E34-R54 IonicContact OE2-NE 3.18Å; E34-R54 IonicContact OE2-NH2 3.86Å; E34-R54 PolarHBondContact OE2-NH2 3.24Å; E34-R54 VanDerWaalsContact OE2-NH2 3.09Å
35E97.8Very high97.9Very high156 Ų15654.5 Ų54.573%0.72927%0.272SS*.Hα-helixtrans-70.7-49.9177.1-175.4178-170.800112T33 L37 R38 N39T33-E35 PolarHBondContact O-N 2.94Å; T33-E35 PolarHBondContact OG1-N 3.13Å; E35-L37 VanDerWaalsContact C-N 3.34Å; E35-L37 PolarHBondContact O-N 3.11Å; E35-R38 PolarHBondContact O-N 3.43Å; E35-N39 VanDerWaalsContact O-CB 3.3Å; E35-N39 WeakPolarHBondContact O-CB 3.49Å; E35-N39 PolarHBondContact O-N 3.41Å
36S97.9Very high97.9Very high27 Ų2761.6 Ų61.619%0.18930%0.303CS..Hα-helixtrans-61.2-42.4177.359.80000112.2T33 N39 Y40 D87T33-S36 PolarHBondContact N-OG 2.56Å; T33-S36 PolarHBondContact O-N 3.33Å; T33-S36 PolarHBondContact O-OG 3.41Å; T33-S36 PolarHBondContact OG1-N 2.98Å; T33-S36 VanDerWaalsContact OG1-N 3.1Å; T33-S36 PolarHBondContact OG1-OG 2.77Å; S36-N39 PolarHBondContact O-N 2.75Å; S36-Y40 WeakPolarHBondContact O-CB 3.42Å; S36-Y40 PolarHBondContact O-N 2.97Å; S36-D87 PolarHBondContact OG-OD2 2.89Å
37L98.4Very high97.9Very high0 Ų061.7 Ų61.70%030%0.303CS..Hα-helixtrans-63.9-44.5177.1-176.463.7000111.3I25 L28 T32 T33 E35 Y41 V52 V67 I86I25-L37 HydrophobicContact CG1-CD1 4.39Å; I25-L37 HydrophobicContact CG2-CD1 4.33Å; L28-L37 HydrophobicContact CD1-CD2 4.15Å; L28-L37 HydrophobicContact CD2-CD1 3.96Å; T32-L37 HydrophobicContact CG2-CB 4.1Å; T33-L37 WeakPolarHBondContact O-CB 3.19Å; T33-L37 PolarHBondContact O-N 2.91Å; E35-L37 VanDerWaalsContact C-N 3.34Å; E35-L37 PolarHBondContact O-N 3.11Å; L37-Y41 HydrophobicContact CD1-CD2 3.67Å; L37-Y41 HydrophobicContact CD1-CE2 3.58Å; L37-Y41 HydrophobicContact CG-CD2 4.29Å; L37-Y41 PolarHBondContact O-N 2.92Å; L37-Y41 VanDerWaalsContact O-N 3.08Å; L37-V52 HydrophobicContact CB-CG2 4.48Å; L37-V52 HydrophobicContact CD2-CG2 3.91Å; L37-V67 HydrophobicContact CD1-CG1 4.37Å; L37-V67 HydrophobicContact CD2-CG1 3.97Å; L37-V67 HydrophobicContact CG-CG1 3.84Å; L37-I86 HydrophobicContact CD1-CD1 3.6Å
38R98.6Very high97.9Very high74 Ų7463.1 Ų63.128%0.27931%0.306SS..Hα-helixtrans-61.6-53176.5171.3176.1-68.5-82.6-0.2111.1E34 E35 Y40 Y41 E42 L47 C50E34-R38 WeakPolarHBondContact O-CB 3.23Å; E34-R38 PolarHBondContact O-N 2.93Å; E35-R38 PolarHBondContact O-N 3.43Å; R38-Y40 PolarHBondContact O-N 2.97Å; R38-Y41 PolarHBondContact O-N 2.79Å; R38-E42 WeakPolarHBondContact CD-OE1 3.29Å; R38-E42 VanDerWaalsContact CG-CD 3.42Å; R38-E42 HydrophobicContact CG-CG 4Å; R38-E42 WeakPolarHBondContact CG-OE1 3.45Å; R38-E42 IonicContact CZ-OE1 3.45Å; R38-E42 IonicContact NH1-OE1 3.87Å; R38-E42 PolarHBondContact NH1-OE1 3.17Å; R38-E42 WeakPolarHBondContact O-CB 3.37Å; R38-E42 VanDerWaalsContact O-CG 3.31Å; R38-E42 WeakPolarHBondContact O-CG 3.33Å; R38-E42 PolarHBondContact O-N 2.8Å; R38-L47 HydrophobicContact CB-CD1 4.28Å; R38-L47 HydrophobicContact CG-CD1 4.15Å; R38-L47 PolarHBondContact NH1-O 3.01Å; R38-C50 HydrophobicContact CB-CB 4.18Å
39N98.2Very high97.9Very high123 Ų12366.3 Ų66.366%0.65832%0.323SS*.Hα-helixtrans-58.7-37.2-177.3-170.441.6000111.7E35 S36E35-N39 VanDerWaalsContact O-CB 3.3Å; E35-N39 WeakPolarHBondContact O-CB 3.49Å; E35-N39 PolarHBondContact O-N 3.41Å; S36-N39 PolarHBondContact O-N 2.75Å
40Y98.6Very high97.9Very high53 Ų5365.9 Ų65.921%0.20832%0.32CS..Hα-helixtrans-66.5-54.5174.5-174.6-94.4000112.1S36 R38 E42 Q43 W44 H84 S85 I86S36-Y40 WeakPolarHBondContact O-CB 3.42Å; S36-Y40 PolarHBondContact O-N 2.97Å; R38-Y40 PolarHBondContact O-N 2.97Å; Y40-E42 VanDerWaalsContact C-N 3.32Å; Y40-E42 PolarHBondContact O-N 3.08Å; Y40-Q43 WeakPolarHBondContact O-CG 3.35Å; Y40-Q43 PolarHBondContact O-N 3.31Å; Y40-Q43 PolarHBondContact O-OE1 2.85Å; Y40-W44 HydrophobicContact CD1-CH2 4.15Å; Y40-W44 AromaticContact CD1-CZ3 3.79Å; Y40-W44 HydrophobicContact CD1-CZ3 3.79Å; Y40-W44 AromaticContact CE1-CH2 3.44Å; Y40-W44 HydrophobicContact CE1-CH2 3.44Å; Y40-W44 VanDerWaalsContact CE1-CH2 3.44Å; Y40-W44 AromaticContact CE1-CZ3 3.52Å; Y40-W44 HydrophobicContact CE1-CZ3 3.52Å; Y40-W44 AromaticContact CZ-CH2 3.76Å; Y40-H84 HydrophobicContact CE1-CB 3.86Å; Y40-H84 AromaticContact CE1-CG 3.89Å; Y40-H84 AromaticContact CE1-ND1 3.95Å; Y40-H84 WeakPolarHBondContact OH-CA 3.02Å; Y40-H84 WeakPolarHBondContact OH-CB 3.3Å; Y40-H84 PolarHBondContact OH-ND1 3.29Å; Y40-S85 WeakPolarHBondContact CE2-O 3.17Å; Y40-S85 PolarHBondContact OH-N 3.13Å; Y40-S85 VanDerWaalsContact OH-N 3.17Å; Y40-I86 HydrophobicContact CD1-CD1 3.42Å; Y40-I86 VanDerWaalsContact CD1-CD1 3.42Å; Y40-I86 HydrophobicContact CD1-CG1 3.54Å; Y40-I86 HydrophobicContact CD2-CG1 4.09Å; Y40-I86 HydrophobicContact CE1-CD1 3.88Å; Y40-I86 HydrophobicContact CE1-CG1 3.71Å; Y40-I86 HydrophobicContact CE2-CG1 4.24Å; Y40-I86 HydrophobicContact CG-CD1 3.91Å; Y40-I86 HydrophobicContact CG-CG1 3.73Å
41Y98.6Very high98Very high0 Ų063.3 Ų63.30%031%0.312CS..Hα-helixtrans-74.2-19.7-175-83.5-75.1000114.4I25 L37 R38 Q43 W44 V67 F69 A78 H84 I86I25-Y41 HydrophobicContact CD1-CE1 4.16Å; I25-Y41 HydrophobicContact CD1-CE2 3.75Å; I25-Y41 VanDerWaalsContact CD1-CZ 3.47Å; I25-Y41 VanDerWaalsContact CD1-OH 3.3Å; I25-Y41 WeakPolarHBondContact CD1-OH 3.49Å; I25-Y41 HydrophobicContact CG1-CE2 3.77Å; I25-Y41 HydrophobicContact CG2-CE2 4.08Å; L37-Y41 HydrophobicContact CD1-CD2 3.67Å; L37-Y41 HydrophobicContact CD1-CE2 3.58Å; L37-Y41 HydrophobicContact CG-CD2 4.29Å; L37-Y41 PolarHBondContact O-N 2.92Å; L37-Y41 VanDerWaalsContact O-N 3.08Å; R38-Y41 PolarHBondContact O-N 2.79Å; Y41-Q43 PolarHBondContact O-N 2.82Å; Y41-Q43 VanDerWaalsContact O-N 3.12Å; Y41-W44 AromaticContact CD1-CE3 3.75Å; Y41-W44 HydrophobicContact CD1-CE3 3.75Å; Y41-W44 AromaticContact CD1-CZ3 3.68Å; Y41-W44 HydrophobicContact CD1-CZ3 3.68Å; Y41-W44 HydrophobicContact CE1-CE3 4.41Å; Y41-W44 HydrophobicContact CE1-CZ3 4.06Å; Y41-W44 HydrophobicContact CG-CE3 4.48Å; Y41-W44 HydrophobicContact CG-CZ3 4.31Å; Y41-W44 PolarHBondContact O-N 2.96Å; Y41-V67 HydrophobicContact CD1-CG2 4.32Å; Y41-V67 HydrophobicContact CD2-CG1 3.85Å; Y41-V67 HydrophobicContact CD2-CG2 4.23Å; Y41-V67 HydrophobicContact CG-CG1 4.25Å; Y41-V67 HydrophobicContact CG-CG2 4.09Å; Y41-F69 HydrophobicContact CD1-CE2 4.36Å; Y41-F69 HydrophobicContact CD1-CZ 4.05Å; Y41-F69 HydrophobicContact CG-CZ 4.45Å; Y41-F69 WeakPolarHBondContact O-CE1 3.42Å; Y41-A78 HydrophobicContact CD1-CB 4.38Å; Y41-H84 AromaticContact CE1-CD2 3.79Å; Y41-H84 AromaticContact CZ-CD2 4Å; Y41-H84 PolarHBondContact OH-CD2 3.28Å; Y41-I86 HydrophobicContact CD2-CD1 4.11Å; Y41-I86 HydrophobicContact CE2-CD1 3.49Å; Y41-I86 VanDerWaalsContact CE2-CD1 3.49Å
42E98.3Very high98.1Very high83 Ų8355.6 Ų55.639%0.38828%0.276SS..G310 helixtrans-63.5-14.5176-82-178.9176.300113.5R38 Y40 W44 G45 L47R38-E42 WeakPolarHBondContact CD-OE1 3.29Å; R38-E42 VanDerWaalsContact CG-CD 3.42Å; R38-E42 HydrophobicContact CG-CG 4Å; R38-E42 WeakPolarHBondContact CG-OE1 3.45Å; R38-E42 IonicContact CZ-OE1 3.45Å; R38-E42 IonicContact NH1-OE1 3.87Å; R38-E42 PolarHBondContact NH1-OE1 3.17Å; R38-E42 WeakPolarHBondContact O-CB 3.37Å; R38-E42 VanDerWaalsContact O-CG 3.31Å; R38-E42 WeakPolarHBondContact O-CG 3.33Å; R38-E42 PolarHBondContact O-N 2.8Å; Y40-E42 VanDerWaalsContact C-N 3.32Å; Y40-E42 PolarHBondContact O-N 3.08Å; E42-W44 PolarHBondContact O-N 3.38Å; E42-G45 VanDerWaalsContact CA-O 3.31Å; E42-G45 WeakPolarHBondContact CA-O 3.32Å; E42-G45 PolarHBondContact O-N 3.07Å; E42-L47 HydrophobicContact CG-CB 4.13Å; E42-L47 HydrophobicContact CG-CD1 3.99Å; E42-L47 HydrophobicContact CG-CG 3.81Å
43Q98.3Very high98.1Very high121 Ų12158.3 Ų58.357%0.56529%0.29SS*.G310 helixtrans-64.2-20.3173.677.3-174.454.300113.9Y40 Y41Y40-Q43 WeakPolarHBondContact O-CG 3.35Å; Y40-Q43 PolarHBondContact O-N 3.31Å; Y40-Q43 PolarHBondContact O-OE1 2.85Å; Y41-Q43 PolarHBondContact O-N 2.82Å; Y41-Q43 VanDerWaalsContact O-N 3.12Å
44W98.6Very high98Very high46 Ų4659.5 Ų59.517%0.17429%0.288CS..G310 helixtrans-104.6-5178-63.3-76.3000114.1Y40 Y41 E42 F69 A77 A78 A81 H84Y40-W44 HydrophobicContact CD1-CH2 4.15Å; Y40-W44 AromaticContact CD1-CZ3 3.79Å; Y40-W44 HydrophobicContact CD1-CZ3 3.79Å; Y40-W44 AromaticContact CE1-CH2 3.44Å; Y40-W44 HydrophobicContact CE1-CH2 3.44Å; Y40-W44 VanDerWaalsContact CE1-CH2 3.44Å; Y40-W44 AromaticContact CE1-CZ3 3.52Å; Y40-W44 HydrophobicContact CE1-CZ3 3.52Å; Y40-W44 AromaticContact CZ-CH2 3.76Å; Y41-W44 AromaticContact CD1-CE3 3.75Å; Y41-W44 HydrophobicContact CD1-CE3 3.75Å; Y41-W44 AromaticContact CD1-CZ3 3.68Å; Y41-W44 HydrophobicContact CD1-CZ3 3.68Å; Y41-W44 HydrophobicContact CE1-CE3 4.41Å; Y41-W44 HydrophobicContact CE1-CZ3 4.06Å; Y41-W44 HydrophobicContact CG-CE3 4.48Å; Y41-W44 HydrophobicContact CG-CZ3 4.31Å; Y41-W44 PolarHBondContact O-N 2.96Å; E42-W44 PolarHBondContact O-N 3.38Å; W44-F69 HydrophobicContact CB-CE1 4.25Å; W44-F69 HydrophobicContact CB-CZ 4.43Å; W44-A77 HydrophobicContact CB-CB 4.48Å; W44-A78 HydrophobicContact CB-CB 4.02Å; W44-A78 HydrophobicContact CD2-CB 4.02Å; W44-A78 HydrophobicContact CE3-CB 4.11Å; W44-A78 HydrophobicContact CG-CB 4Å; W44-A81 HydrophobicContact CZ2-CB 3.64Å; W44-H84 AromaticContact CH2-CE1 3.17Å; W44-H84 WeakPolarHBondContact CH2-CE1 3.28Å; W44-H84 AromaticContact CH2-ND1 3.29Å; W44-H84 VanDerWaalsContact CH2-ND1 3.29Å; W44-H84 WeakPolarHBondContact CH2-ND1 3.37Å; W44-H84 AromaticContact CH2-NE2 3.94Å; W44-H84 AromaticContact CZ2-CE1 3.2Å; W44-H84 WeakPolarHBondContact CZ2-CE1 3.03Å; W44-H84 AromaticContact CZ2-ND1 3.65Å; W44-H84 AromaticContact CZ3-CE1 3.95Å
45G97.7Very high97.9Very high16 Ų1659.1 Ų59.117%0.16529%0.289CS..SBendtrans157.8174.3-178.900000114.2E42 L47 E74E42-G45 VanDerWaalsContact CA-O 3.31Å; E42-G45 WeakPolarHBondContact CA-O 3.32Å; E42-G45 PolarHBondContact O-N 3.07Å; G45-L47 PolarHBondContact O-N 2.85Å; G45-E74 VanDerWaalsContact CA-OE1 3.23Å; G45-E74 WeakPolarHBondContact CA-OE1 3.44Å
46K97.9Very high97.8Very high149 Ų14956.6 Ų56.665%0.64829%0.285SS*.  trans-76.2123.8-177.9-179.6177.9179.7177.10111F69 S70 E74K46-F69 CarbonylContact O-C 3.56Å; K46-F69 WeakPolarHBondContact O-CA 3.45Å; K46-S70 WeakPolarHBondContact O-CB 3.2Å; K46-S70 PolarHBondContact O-N 2.77Å; K46-E74 PolarHBondContact N-OE1 2.99Å
47L98.2Very high97.7Very high7 Ų759.6 Ų59.64%0.03731%0.312CS..EExtended strand (participates in β ladder)trans-85.9120.6173.2-65.1-174.4000112.2R38 E42 G45 C50 V67 T68 F69R38-L47 HydrophobicContact CB-CD1 4.28Å; R38-L47 HydrophobicContact CG-CD1 4.15Å; R38-L47 PolarHBondContact NH1-O 3.01Å; E42-L47 HydrophobicContact CG-CB 4.13Å; E42-L47 HydrophobicContact CG-CD1 3.99Å; E42-L47 HydrophobicContact CG-CG 3.81Å; G45-L47 PolarHBondContact O-N 2.85Å; L47-C50 HydrophobicContact CD1-CB 4.38Å; L47-V67 HydrophobicContact CD1-CB 4.25Å; L47-V67 HydrophobicContact CD1-CG1 4.21Å; L47-V67 HydrophobicContact CD2-CB 4.01Å; L47-T68 CarbonylContact C-O 3.52Å; L47-F69 HydrophobicContact CD2-CD1 3.55Å; L47-F69 HydrophobicContact CD2-CD2 3.87Å; L47-F69 HydrophobicContact CD2-CE1 3.55Å; L47-F69 HydrophobicContact CD2-CE2 3.87Å; L47-F69 HydrophobicContact CD2-CG 3.73Å; L47-F69 HydrophobicContact CD2-CZ 3.72Å; L47-F69 HydrophobicContact CG-CE1 4.46Å
48T97.8Very high97.5Very high59 Ų5963.2 Ų63.236%0.36234%0.338SS..EExtended strand (participates in β ladder)trans-83.2-26.3172.859.60000113.2T68 F69T48-T68 PolarHBondContact N-O 3.48Å; T48-T68 WeakPolarHBondContact OG1-CG2 3.43Å; T48-T68 PolarHBondContact OG1-O 3.46Å; T48-F69 PolarHBondContact OG1-O 3.4Å
49D97.9Very high97.3Very high67 Ų6766.2 Ų66.236%0.35835%0.353SS..EExtended strand (participates in β ladder)trans-149.5151174.1-172.729.6000110T68D49-T68 PolarHBondContact N-O 2.91Å; D49-T68 PolarHBondContact O-N 2.85Å
50C98.1Very high97.1Very high13 Ų1367.6 Ų67.69%0.08835%0.348CS..EExtended strand (participates in β ladder)trans-156.2122.5177.3179.60000108.9E34 R38 L47 F66E34-C50 PolarHBondContact O-SG 2.83Å; E34-C50 VanDerWaalsContact O-SG 3.33Å; R38-C50 HydrophobicContact CB-CB 4.18Å; L47-C50 HydrophobicContact CD1-CB 4.38Å; C50-F66 WeakPolarHBondContact CA-O 3.36Å
51V97.9Very high97Very high46 Ų4665.3 Ų65.328%0.27934%0.34SS..EExtended strand (participates in β ladder)trans-140.8134.5-176.661.10000111.1M53 G65 F66V51-M53 HydrophobicContact CG2-SD 4.26Å; V51-G65 CarbonylContact O-C 3.52Å; V51-G65 WeakPolarHBondContact O-CA 3.25Å; V51-F66 HydrophobicContact CG1-CB 3.96Å; V51-F66 HydrophobicContact CG1-CD2 4.24Å; V51-F66 PolarHBondContact N-O 2.81Å; V51-F66 PolarHBondContact O-N 3.32Å
52V98.2Very high97Very high4 Ų472.1 Ų72.12%0.02437%0.366CS..EExtended strand (participates in β ladder)trans-99.5124.6167.7175.80000107.5L28 E34 L37 R54L28-V52 HydrophobicContact CD1-CG1 4.42Å; L28-V52 HydrophobicContact CD1-CG2 4.22Å; E34-V52 HydrophobicContact CG-CB 4.21Å; E34-V52 HydrophobicContact CG-CG2 4.2Å; L37-V52 HydrophobicContact CB-CG2 4.48Å; L37-V52 HydrophobicContact CD2-CG2 3.91Å; V52-R54 HydrophobicContact CG1-CG 4.49Å; V52-R54 PolarHBondContact O-N 2.75Å
53M97.3Very high96.9Very high57 Ų5768.6 Ų68.628%0.28135%0.352SS..EExtended strand (participates in β ladder)trans-76.5122-177.2-64.8-63.7-75.600109.2V51 R62 F64 F66V51-M53 HydrophobicContact CG2-SD 4.26Å; M53-R62 HydrophobicContact CB-CB 4.5Å; M53-R62 VanDerWaalsContact O-CB 3.32Å; M53-R62 WeakPolarHBondContact O-CB 3.17Å; M53-R62 PolarHBondContact O-N 2.68Å; M53-F64 HydrophobicContact CB-CD1 4.33Å; M53-F64 HydrophobicContact CB-CD2 4.05Å; M53-F64 HydrophobicContact CB-CE1 3.95Å; M53-F64 HydrophobicContact CB-CE2 3.69Å; M53-F64 HydrophobicContact CB-CG 4.38Å; M53-F64 HydrophobicContact CB-CZ 3.61Å; M53-F64 HydrophobicContact CG-CD2 3.83Å; M53-F64 HydrophobicContact CG-CE2 3.39Å; M53-F64 HydrophobicContact CG-CZ 3.79Å; M53-F64 PolarHBondContact N-O 2.89Å; M53-F66 HydrophobicContact CG-CD2 4.24Å; M53-F66 HydrophobicContact CG-CE2 4.12Å; M53-F66 HydrophobicContact SD-CD2 4.5Å; M53-F66 HydrophobicContact SD-CE2 4.47Å
54R97.1Very high96.9Very high79 Ų7964.6 Ų64.630%0.29833%0.333SS..EExtended strand (participates in β ladder)trans-119.3151.8-177.9-64.8171.9-174-80.2-2.5110.4E34 V52 K59 R60E34-R54 IonicContact OE1-CZ 3.71Å; E34-R54 IonicContact OE1-NE 3.43Å; E34-R54 PolarHBondContact OE1-NE 2.77Å; E34-R54 IonicContact OE1-NH2 3.3Å; E34-R54 IonicContact OE2-CZ 3.99Å; E34-R54 IonicContact OE2-NE 3.18Å; E34-R54 IonicContact OE2-NH2 3.86Å; E34-R54 PolarHBondContact OE2-NH2 3.24Å; E34-R54 VanDerWaalsContact OE2-NH2 3.09Å; V52-R54 HydrophobicContact CG1-CG 4.49Å; V52-R54 PolarHBondContact O-N 2.75Å; R54-K59 WeakPolarHBondContact CD-O 3.18Å; R54-K59 PolarHBondContact NH1-O 3.46Å; R54-R60 CarbonylContact C-O 3.58Å; R54-R60 VanDerWaalsContact CA-O 3.26Å; R54-R60 WeakPolarHBondContact CA-O 3.35Å
55D95.3Very high96.9Very high62 Ų6262.4 Ų62.433%0.33233%0.325SS..  trans-63.3129.6170.1175.5-109.3000110A57 S58 K59 R60D55-A57 VanDerWaalsContact C-N 3.27Å; D55-A57 PolarHBondContact O-N 3.17Å; D55-A57 PolarHBondContact OD1-N 3.47Å; D55-S58 VanDerWaalsContact CB-OG 3.31Å; D55-S58 WeakPolarHBondContact CB-OG 3.33Å; D55-S58 WeakPolarHBondContact OD1-CB 3.39Å; D55-S58 PolarHBondContact OD1-N 3.27Å; D55-S58 PolarHBondContact OD1-OG 2.73Å; D55-K59 WeakPolarHBondContact O-CA 3.36Å; D55-K59 PolarHBondContact O-N 3.46Å; D55-R60 PolarHBondContact N-O 2.98Å
56P94.4Very high96.9Very high102 Ų10263.9 Ų63.966%0.66233%0.327SS*.THydrogen-bonded Turntrans-61-33.3-174.5-25.934.8000114.1K59P56-K59 WeakPolarHBondContact O-CE 3.32Å; P56-K59 PolarHBondContact O-NZ 2.82Å
57A95.8Very high97Very high91 Ų9156.8 Ų56.875%0.75230%0.296SS*.THydrogen-bonded Turntrans-85.7-57.9-175.900000112D55D55-A57 VanDerWaalsContact C-N 3.27Å; D55-A57 PolarHBondContact O-N 3.17Å; D55-A57 PolarHBondContact OD1-N 3.47Å
58S94.7Very high97Very high76 Ų7656.5 Ų56.553%0.53129%0.294SS..THydrogen-bonded Turntrans-81.9-13-175.3650000114.2D55 R60D55-S58 VanDerWaalsContact CB-OG 3.31Å; D55-S58 WeakPolarHBondContact CB-OG 3.33Å; D55-S58 WeakPolarHBondContact OD1-CB 3.39Å; D55-S58 PolarHBondContact OD1-N 3.27Å; D55-S58 PolarHBondContact OD1-OG 2.73Å; S58-R60 PolarHBondContact O-N 3.45Å; S58-R60 WeakPolarHBondContact OG-CB 3.29Å; S58-R60 PolarHBondContact OG-N 2.94Å
59K94.3Very high97Very high137 Ų13753.7 Ų53.760%0.59628%0.277SS*.  trans58.19.8-172.2-53.6-54-173-164.30114.7R54 D55 P56R54-K59 WeakPolarHBondContact CD-O 3.18Å; R54-K59 PolarHBondContact NH1-O 3.46Å; D55-K59 WeakPolarHBondContact O-CA 3.36Å; D55-K59 PolarHBondContact O-N 3.46Å; P56-K59 WeakPolarHBondContact O-CE 3.32Å; P56-K59 PolarHBondContact O-NZ 2.82Å
60R94.3Very high97Very high151 Ų15152.6 Ų52.657%0.5728%0.275SS*.  trans-70.1138.9177-169.2177.6-178.7-133.6-0.7110.1F30 R54 D55 S58F30-R60 VanDerWaalsContact CE2-NH2 3.27Å; R54-R60 CarbonylContact C-O 3.58Å; R54-R60 VanDerWaalsContact CA-O 3.26Å; R54-R60 WeakPolarHBondContact CA-O 3.35Å; D55-R60 PolarHBondContact N-O 2.98Å; S58-R60 PolarHBondContact O-N 3.45Å; S58-R60 WeakPolarHBondContact OG-CB 3.29Å; S58-R60 PolarHBondContact OG-N 2.94Å
61S96.8Very high96.9Very high5 Ų553.4 Ų53.44%0.03528%0.281CS..EExtended strand (participates in β ladder)trans-58.1137.5173.6174.20000110.9F30 G63F30-S61 WeakPolarHBondContact CD1-O 3.41Å; F30-S61 WeakPolarHBondContact O-CB 3.33Å; S61-G63 PolarHBondContact OG-N 2.76Å
62R97.4Very high96.9Very high143 Ų14353.3 Ų53.354%0.5428%0.278SS..EExtended strand (participates in β ladder)trans-84.52172.5-63.2174.861.8-171.7-3.4112.1M53 F64M53-R62 HydrophobicContact CB-CB 4.5Å; M53-R62 VanDerWaalsContact O-CB 3.32Å; M53-R62 WeakPolarHBondContact O-CB 3.17Å; M53-R62 PolarHBondContact O-N 2.68Å; R62-F64 HydrophobicContact CB-CD1 3.8Å; R62-F64 HydrophobicContact CB-CE1 3.56Å; R62-F64 HydrophobicContact CG-CE1 4.48Å
63G97.5Very high96.8Very high10 Ų1056.3 Ų56.310%0.10330%0.303CS..EExtended strand (participates in β ladder)trans77.418.7178.100000114.3G27 L28 S61G27-G63 PolarHBondContact N-O 3.48Å; L28-G63 PolarHBondContact N-O 3.2Å; S61-G63 PolarHBondContact OG-N 2.76Å
64F98.1Very high96.9Very high37 Ų3755.1 Ų55.116%0.16230%0.297CS..EExtended strand (participates in β ladder)trans-150.1163.6172.673.5-83.2000111.5F24 I25 M53 R62 F66F24-F64 HydrophobicContact CD2-CD2 4.02Å; F24-F64 HydrophobicContact CE2-CB 3.8Å; F24-F64 AromaticContact CE2-CD2 3.4Å; F24-F64 HydrophobicContact CE2-CD2 3.4Å; F24-F64 HydrophobicContact CE2-CE2 4.13Å; F24-F64 AromaticContact CE2-CG 3.81Å; F24-F64 HydrophobicContact CE2-CG 3.81Å; F24-F64 HydrophobicContact CZ-CB 3.9Å; F24-F64 HydrophobicContact CZ-CD2 4.31Å; F24-F64 HydrophobicContact CZ-CG 4.29Å; I25-F64 CarbonylContact O-C 3.59Å; I25-F64 WeakPolarHBondContact O-CA 3.36Å; I25-F64 WeakPolarHBondContact O-CB 3.26Å; M53-F64 HydrophobicContact CB-CD1 4.33Å; M53-F64 HydrophobicContact CB-CD2 4.05Å; M53-F64 HydrophobicContact CB-CE1 3.95Å; M53-F64 HydrophobicContact CB-CE2 3.69Å; M53-F64 HydrophobicContact CB-CG 4.38Å; M53-F64 HydrophobicContact CB-CZ 3.61Å; M53-F64 HydrophobicContact CG-CD2 3.83Å; M53-F64 HydrophobicContact CG-CE2 3.39Å; M53-F64 HydrophobicContact CG-CZ 3.79Å; M53-F64 PolarHBondContact N-O 2.89Å; R62-F64 HydrophobicContact CB-CD1 3.8Å; R62-F64 HydrophobicContact CB-CE1 3.56Å; R62-F64 HydrophobicContact CG-CE1 4.48Å; F64-F66 HydrophobicContact CD2-CE2 4.21Å; F64-F66 AromaticContact CE2-CE2 3.93Å; F64-F66 HydrophobicContact CE2-CE2 3.93Å; F64-F66 HydrophobicContact CE2-CZ 4.41Å
65G98Very high97Very high0 Ų051.4 Ų51.40%028%0.283CS..EExtended strand (participates in β ladder)trans-154.8-175.7178.700000112.1I25 V51I25-G65 PolarHBondContact N-O 3.19Å; I25-G65 PolarHBondContact O-N 3.18Å; V51-G65 CarbonylContact O-C 3.52Å; V51-G65 WeakPolarHBondContact O-CA 3.25Å
66F98.4Very high97.1Very high46 Ų4650.6 Ų50.620%0.20228%0.278CS..EExtended strand (participates in β ladder)trans-131.8143.6172.7-62-91.8000110.2K22 L23 F24 C50 V51 M53 F64 A96K22-F66 HydrophobicContact CD-CD1 4.43Å; K22-F66 HydrophobicContact CG-CB 4.5Å; K22-F66 HydrophobicContact CG-CD1 4.34Å; L23-F66 WeakPolarHBondContact O-CA 3.24Å; F24-F66 HydrophobicContact CB-CD1 4.13Å; F24-F66 HydrophobicContact CB-CE1 3.85Å; F24-F66 AromaticContact CD2-CE1 3.86Å; F24-F66 HydrophobicContact CD2-CE1 3.86Å; F24-F66 AromaticContact CD2-CZ 3.88Å; F24-F66 HydrophobicContact CD2-CZ 3.88Å; F24-F66 HydrophobicContact CG-CE1 4.37Å; C50-F66 WeakPolarHBondContact CA-O 3.36Å; V51-F66 HydrophobicContact CG1-CB 3.96Å; V51-F66 HydrophobicContact CG1-CD2 4.24Å; V51-F66 PolarHBondContact N-O 2.81Å; V51-F66 PolarHBondContact O-N 3.32Å; M53-F66 HydrophobicContact CG-CD2 4.24Å; M53-F66 HydrophobicContact CG-CE2 4.12Å; M53-F66 HydrophobicContact SD-CD2 4.5Å; M53-F66 HydrophobicContact SD-CE2 4.47Å; F64-F66 HydrophobicContact CD2-CE2 4.21Å; F64-F66 AromaticContact CE2-CE2 3.93Å; F64-F66 HydrophobicContact CE2-CE2 3.93Å; F64-F66 HydrophobicContact CE2-CZ 4.41Å; F66-A96 HydrophobicContact CD1-CB 4.33Å; F66-A96 HydrophobicContact CE1-CB 4.32Å
67V98.6Very high97.3Very high0 Ų047.7 Ų47.70%026%0.263CS..EExtended strand (participates in β ladder)trans-123.5135.8168.2-61.90000108.6K22 L23 I25 L37 Y41 L47 F69K22-V67 WeakPolarHBondContact CA-O 3.49Å; L23-V67 HydrophobicContact CB-CG2 3.85Å; L23-V67 HydrophobicContact CD1-CG2 4.42Å; L23-V67 PolarHBondContact N-O 3.25Å; L23-V67 PolarHBondContact O-N 2.92Å; I25-V67 HydrophobicContact CD1-CG2 3.94Å; I25-V67 HydrophobicContact CG1-CG1 4.35Å; I25-V67 HydrophobicContact CG1-CG2 4.14Å; L37-V67 HydrophobicContact CD1-CG1 4.37Å; L37-V67 HydrophobicContact CD2-CG1 3.97Å; L37-V67 HydrophobicContact CG-CG1 3.84Å; Y41-V67 HydrophobicContact CD1-CG2 4.32Å; Y41-V67 HydrophobicContact CD2-CG1 3.85Å; Y41-V67 HydrophobicContact CD2-CG2 4.23Å; Y41-V67 HydrophobicContact CG-CG1 4.25Å; Y41-V67 HydrophobicContact CG-CG2 4.09Å; L47-V67 HydrophobicContact CD1-CB 4.25Å; L47-V67 HydrophobicContact CD1-CG1 4.21Å; L47-V67 HydrophobicContact CD2-CB 4.01Å; V67-F69 HydrophobicContact CG2-CD2 4.47Å; V67-F69 HydrophobicContact CG2-CE2 3.92Å
68T98.4Very high97.4Very high1 Ų143.4 Ų43.41%0.00623%0.227CC..EExtended strand (participates in β ladder)trans-119.9109.4179-52.80000109.2E18 R21 K22 L47 T48 D49E18-T68 HydrophobicContact CG-CG2 3.62Å; R21-T68 HydrophobicContact CB-CG2 4.44Å; R21-T68 CarbonylContact O-C 3.52Å; R21-T68 WeakPolarHBondContact O-CA 3.32Å; K22-T68 HydrophobicContact CB-CG2 4.45Å; L47-T68 CarbonylContact C-O 3.52Å; T48-T68 PolarHBondContact N-O 3.48Å; T48-T68 WeakPolarHBondContact OG1-CG2 3.43Å; T48-T68 PolarHBondContact OG1-O 3.46Å; D49-T68 PolarHBondContact N-O 2.91Å; D49-T68 PolarHBondContact O-N 2.85Å
69F98.6Very high97.6Very high0 Ų039.8 Ų39.80%020%0.202CC..EExtended strand (participates in β ladder)trans-73171.4177.5-75.7-86.3000112.7R21 L23 Y41 W44 K46 L47 T48 V67 E74 V75 A78R21-F69 PolarHBondContact NH1-O 3.33Å; R21-F69 PolarHBondContact O-N 3.35Å; L23-F69 HydrophobicContact CD1-CE2 4.08Å; Y41-F69 HydrophobicContact CD1-CE2 4.36Å; Y41-F69 HydrophobicContact CD1-CZ 4.05Å; Y41-F69 HydrophobicContact CG-CZ 4.45Å; Y41-F69 WeakPolarHBondContact O-CE1 3.42Å; W44-F69 HydrophobicContact CB-CE1 4.25Å; W44-F69 HydrophobicContact CB-CZ 4.43Å; K46-F69 CarbonylContact O-C 3.56Å; K46-F69 WeakPolarHBondContact O-CA 3.45Å; L47-F69 HydrophobicContact CD2-CD1 3.55Å; L47-F69 HydrophobicContact CD2-CD2 3.87Å; L47-F69 HydrophobicContact CD2-CE1 3.55Å; L47-F69 HydrophobicContact CD2-CE2 3.87Å; L47-F69 HydrophobicContact CD2-CG 3.73Å; L47-F69 HydrophobicContact CD2-CZ 3.72Å; L47-F69 HydrophobicContact CG-CE1 4.46Å; T48-F69 PolarHBondContact OG1-O 3.4Å; V67-F69 HydrophobicContact CG2-CD2 4.47Å; V67-F69 HydrophobicContact CG2-CE2 3.92Å; F69-E74 HydrophobicContact CB-CB 3.93Å; F69-E74 HydrophobicContact CD1-CB 3.49Å; F69-E74 VanDerWaalsContact CD1-CB 3.49Å; F69-E74 HydrophobicContact CD1-CG 4.41Å; F69-E74 HydrophobicContact CE1-CB 4.2Å; F69-E74 HydrophobicContact CG-CB 3.86Å; F69-V75 HydrophobicContact CB-CG2 4.04Å; F69-V75 HydrophobicContact CD2-CG2 3.76Å; F69-V75 HydrophobicContact CG-CG2 4.22Å; F69-A78 HydrophobicContact CE2-CB 4.13Å; F69-A78 HydrophobicContact CZ-CB 3.95Å
70S97.3Very high97.8Very high44 Ų4437.4 Ų37.431%0.30821%0.208SC..SBendtrans-80.2-26.9177.382.40000112R21 K46 E74R21-S70 WeakPolarHBondContact CD-O 3.14Å; R21-S70 VanDerWaalsContact NH1-C 3.28Å; R21-S70 PolarHBondContact NH1-O 2.73Å; K46-S70 WeakPolarHBondContact O-CB 3.2Å; K46-S70 PolarHBondContact O-N 2.77Å; S70-E74 VanDerWaalsContact CA-OE2 3.32Å; S70-E74 WeakPolarHBondContact CA-OE2 3.39Å; S70-E74 WeakPolarHBondContact CB-OE2 3.43Å; S70-E74 PolarHBondContact N-OE2 3.35Å; S70-E74 PolarHBondContact OG-OE1 2.87Å; S70-E74 VanDerWaalsContact OG-OE1 3.08Å; S70-E74 PolarHBondContact OG-OE2 2.68Å
71S97.1Very high98Very high31 Ų3132.1 Ų32.122%0.21720%0.197CC..SBendtrans-142.3161176.265.60000113.4E16 R21 A73 E74E16-S71 VanDerWaalsContact OE2-CA 3.29Å; E16-S71 WeakPolarHBondContact OE2-CA 3.48Å; R21-S71 VanDerWaalsContact CD-CA 3.45Å; S71-A73 VanDerWaalsContact C-N 3.29Å; S71-E74 PolarHBondContact N-OE2 2.78Å; S71-E74 PolarHBondContact O-N 3.36Å; S71-E74 WeakPolarHBondContact OG-CG 3.4Å; S71-E74 PolarHBondContact OG-OE2 3.04Å
72M96.7Very high98Very high43 Ų4335 Ų3521%0.21221%0.207CC..Hα-helixtrans-65.3-32.9173.9-176.5-168.1-71.700111.4E16 F20 E74 V75 D76E16-M72 PolarHBondContact OE2-N 3.22Å; F20-M72 HydrophobicContact CB-CE 3.48Å; F20-M72 VanDerWaalsContact CB-CE 3.48Å; F20-M72 HydrophobicContact CD1-CE 3.39Å; F20-M72 HydrophobicContact CE1-CE 4.27Å; F20-M72 HydrophobicContact CG-CE 3.57Å; M72-E74 VanDerWaalsContact C-N 3.27Å; M72-E74 PolarHBondContact O-N 3.48Å; M72-V75 WeakPolarHBondContact O-CA 3.4Å; M72-V75 VanDerWaalsContact O-CB 3.28Å; M72-V75 WeakPolarHBondContact O-CB 3.49Å; M72-V75 PolarHBondContact O-N 3.46Å; M72-D76 PolarHBondContact O-N 2.89Å
73A97.4Very high98.1Very high67 Ų6733.6 Ų33.655%0.55422%0.216SC*.Hα-helixtrans-61.2-35.6178.200000112.6S71 D76 A77S71-A73 VanDerWaalsContact C-N 3.29Å; A73-D76 PolarHBondContact O-N 3.29Å; A73-A77 PolarHBondContact O-N 3.33Å
74E98.4Very high98.1Very high33 Ų3333.2 Ų33.215%0.15421%0.212CC..Hα-helixtrans-70.1-33.8174.7-64.5165.814200111.7G45 K46 F69 S70 S71 M72 A77 A78G45-E74 VanDerWaalsContact CA-OE1 3.23Å; G45-E74 WeakPolarHBondContact CA-OE1 3.44Å; K46-E74 PolarHBondContact N-OE1 2.99Å; F69-E74 HydrophobicContact CB-CB 3.93Å; F69-E74 HydrophobicContact CD1-CB 3.49Å; F69-E74 VanDerWaalsContact CD1-CB 3.49Å; F69-E74 HydrophobicContact CD1-CG 4.41Å; F69-E74 HydrophobicContact CE1-CB 4.2Å; F69-E74 HydrophobicContact CG-CB 3.86Å; S70-E74 VanDerWaalsContact CA-OE2 3.32Å; S70-E74 WeakPolarHBondContact CA-OE2 3.39Å; S70-E74 WeakPolarHBondContact CB-OE2 3.43Å; S70-E74 PolarHBondContact N-OE2 3.35Å; S70-E74 PolarHBondContact OG-OE1 2.87Å; S70-E74 VanDerWaalsContact OG-OE1 3.08Å; S70-E74 PolarHBondContact OG-OE2 2.68Å; S71-E74 PolarHBondContact N-OE2 2.78Å; S71-E74 PolarHBondContact O-N 3.36Å; S71-E74 WeakPolarHBondContact OG-CG 3.4Å; S71-E74 PolarHBondContact OG-OE2 3.04Å; M72-E74 VanDerWaalsContact C-N 3.27Å; M72-E74 PolarHBondContact O-N 3.48Å; E74-A77 PolarHBondContact O-N 2.95Å; E74-A78 WeakPolarHBondContact O-CB 3.37Å; E74-A78 PolarHBondContact O-N 2.78Å
75V98.6Very high98.1Very high1 Ų134 Ų341%0.00622%0.222CC..Hα-helixtrans-62-48.3170.4175.70000110.5L23 F69 M72 A77 A78 M79L23-V75 HydrophobicContact CD1-CG1 4.23Å; L23-V75 HydrophobicContact CD2-CG1 3.51Å; L23-V75 HydrophobicContact CG-CG1 3.84Å; F69-V75 HydrophobicContact CB-CG2 4.04Å; F69-V75 HydrophobicContact CD2-CG2 3.76Å; F69-V75 HydrophobicContact CG-CG2 4.22Å; M72-V75 WeakPolarHBondContact O-CA 3.4Å; M72-V75 VanDerWaalsContact O-CB 3.28Å; M72-V75 WeakPolarHBondContact O-CB 3.49Å; M72-V75 PolarHBondContact O-N 3.46Å; V75-A77 VanDerWaalsContact C-N 3.3Å; V75-A77 PolarHBondContact O-N 2.83Å; V75-A78 PolarHBondContact O-N 2.78Å; V75-M79 HydrophobicContact CG1-CG 4.27Å; V75-M79 WeakPolarHBondContact O-CG 3.1Å; V75-M79 PolarHBondContact O-N 3.29Å
76D98.1Very high98.1Very high44 Ų4434.2 Ų34.224%0.23522%0.223CC..Hα-helixtrans-60.3-41.3179-67.3-13.2000111M72 A73 M79 A80 R95 K168M72-D76 PolarHBondContact O-N 2.89Å; A73-D76 PolarHBondContact O-N 3.29Å; D76-M79 PolarHBondContact O-N 3.23Å; D76-A80 WeakPolarHBondContact O-CB 3.14Å; D76-A80 PolarHBondContact O-N 2.85Å; D76-R95 IonicContact OD1-CZ 2.68Å; D76-R95 VanDerWaalsContact OD1-CZ 3.26Å; D76-R95 IonicContact OD1-NH1 3.27Å; D76-R95 PolarHBondContact OD1-NH1 2.98Å; D76-R95 IonicContact OD1-NH2 3.85Å; D76-R95 PolarHBondContact OD1-NH2 3.06Å; D76-K168 IonicContact OD1-NZ 3.7Å; D76-K168 PolarHBondContact OD1-NZ 2.8Å; D76-K168 IonicContact OD2-NZ 3.74Å; D76-K168 PolarHBondContact OD2-NZ 3.04Å
77A98.5Very high98Very high42 Ų4235.8 Ų35.835%0.34723%0.234SC..Hα-helixtrans-62.4-43.4174.700000112.5W44 A73 E74 V75 A80 A81W44-A77 HydrophobicContact CB-CB 4.48Å; A73-A77 PolarHBondContact O-N 3.33Å; E74-A77 PolarHBondContact O-N 2.95Å; V75-A77 VanDerWaalsContact C-N 3.3Å; V75-A77 PolarHBondContact O-N 2.83Å; A77-A80 PolarHBondContact O-N 3.18Å; A77-A81 PolarHBondContact O-N 2.98Å
78A98.6Very high97.9Very high0 Ų039.6 Ų39.60%027%0.273CS..Hα-helixtrans-65.3-40.9175.700000111.7L23 Y41 W44 F69 E74 V75 A81 H84L23-A78 HydrophobicContact CD1-CB 4.22Å; Y41-A78 HydrophobicContact CD1-CB 4.38Å; W44-A78 HydrophobicContact CB-CB 4.02Å; W44-A78 HydrophobicContact CD2-CB 4.02Å; W44-A78 HydrophobicContact CE3-CB 4.11Å; W44-A78 HydrophobicContact CG-CB 4Å; F69-A78 HydrophobicContact CE2-CB 4.13Å; F69-A78 HydrophobicContact CZ-CB 3.95Å; E74-A78 WeakPolarHBondContact O-CB 3.37Å; E74-A78 PolarHBondContact O-N 2.78Å; V75-A78 PolarHBondContact O-N 2.78Å; A78-A81 PolarHBondContact O-N 3.41Å; A78-H84 PolarHBondContact O-CE1 2.82Å; A78-H84 VanDerWaalsContact O-CE1 3.28Å; A78-H84 PolarHBondContact O-NE2 3.39Å
79M98.5Very high97.8Very high1 Ų144.7 Ų44.71%0.00529%0.292CS..Hα-helixtrans-69.2-35.2178-70.2-57.7-75.300112.4L23 V75 D76 A81 R82 P93 D164L23-M79 HydrophobicContact CD1-CG 4.42Å; L23-M79 HydrophobicContact CD1-SD 4.13Å; L23-M79 HydrophobicContact CD2-CG 4.01Å; L23-M79 HydrophobicContact CD2-SD 3.75Å; V75-M79 HydrophobicContact CG1-CG 4.27Å; V75-M79 WeakPolarHBondContact O-CG 3.1Å; V75-M79 PolarHBondContact O-N 3.29Å; D76-M79 PolarHBondContact O-N 3.23Å; M79-A81 PolarHBondContact O-N 3.45Å; M79-R82 WeakPolarHBondContact O-CG 3.42Å; M79-R82 PolarHBondContact O-N 3.18Å; M79-R82 PolarHBondContact O-NE 3.33Å; M79-R82 PolarHBondContact O-NH2 2.76Å; M79-P93 HydrophobicContact SD-CB 3.89Å; M79-P93 HydrophobicContact SD-CG 4.07Å; M79-D164 HydrophobicContact CE-CB 3.77Å; M79-D164 WeakPolarHBondContact CE-OD1 3.37Å
80A98Very high97.8Very high86 Ų8649.6 Ų49.671%0.71132%0.321SS*.Hα-helixtrans-67.4-23.4175.500000113.3D76 A77D76-A80 WeakPolarHBondContact O-CB 3.14Å; D76-A80 PolarHBondContact O-N 2.85Å; A77-A80 PolarHBondContact O-N 3.18Å
81A98.4Very high97.9Very high41 Ų4147.9 Ų47.934%0.33931%0.309SS..THydrogen-bonded Turntrans-91.19.2-178.300000114.4W44 A77 A78 M79 H84W44-A81 HydrophobicContact CZ2-CB 3.64Å; A77-A81 PolarHBondContact O-N 2.98Å; A78-A81 PolarHBondContact O-N 3.41Å; M79-A81 PolarHBondContact O-N 3.45Å; A81-H84 VanDerWaalsContact C-CE1 3.47Å; A81-H84 PolarHBondContact O-CE1 2.92Å; A81-H84 VanDerWaalsContact O-CE1 3.3Å
82R98.2Very high97.9Very high65 Ų6551 Ų5125%0.24532%0.32CS..PPolyproline II helixtrans-60.2152.5173.3-78176.7-70.9154.95111.3M79 P93 D162 H163 D164M79-R82 WeakPolarHBondContact O-CG 3.42Å; M79-R82 PolarHBondContact O-N 3.18Å; M79-R82 PolarHBondContact O-NE 3.33Å; M79-R82 PolarHBondContact O-NH2 2.76Å; R82-P93 HydrophobicContact CG-CG 3.64Å; R82-D162 IonicContact CZ-OD1 2.95Å; R82-D162 IonicContact CZ-OD2 3.26Å; R82-D162 VanDerWaalsContact CZ-OD2 3.27Å; R82-D162 IonicContact NH1-OD1 2.78Å; R82-D162 PolarHBondContact NH1-OD1 2.82Å; R82-D162 VanDerWaalsContact NH1-OD1 3.12Å; R82-D162 IonicContact NH1-OD2 2.89Å; R82-D162 PolarHBondContact NH1-OD2 3.17Å; R82-D162 IonicContact NH2-OD1 2.73Å; R82-D162 IonicContact NH2-OD2 3.46Å; R82-D162 PolarHBondContact NH2-OD2 2.7Å; R82-H163 PolarHBondContact NH1-NE2 3.3Å; R82-D164 VanDerWaalsContact NH2-CB 3.34Å
83P98.3Very high98Very high114 Ų11449.1 Ų49.174%0.7431%0.311SS*.SBendcis-78.2151.10.732.3-35.6000113.2
84H98.6Very high98Very high2 Ų247.4 Ų47.41%0.00929%0.291CS..EExtended strand (participates in β ladder)trans-103144.8177.8-68.8-36.9000112.1Y40 Y41 W44 A78 A81 V90 V91Y40-H84 HydrophobicContact CE1-CB 3.86Å; Y40-H84 AromaticContact CE1-CG 3.89Å; Y40-H84 AromaticContact CE1-ND1 3.95Å; Y40-H84 WeakPolarHBondContact OH-CA 3.02Å; Y40-H84 WeakPolarHBondContact OH-CB 3.3Å; Y40-H84 PolarHBondContact OH-ND1 3.29Å; Y41-H84 AromaticContact CE1-CD2 3.79Å; Y41-H84 AromaticContact CZ-CD2 4Å; Y41-H84 PolarHBondContact OH-CD2 3.28Å; W44-H84 AromaticContact CH2-CE1 3.17Å; W44-H84 WeakPolarHBondContact CH2-CE1 3.28Å; W44-H84 AromaticContact CH2-ND1 3.29Å; W44-H84 VanDerWaalsContact CH2-ND1 3.29Å; W44-H84 WeakPolarHBondContact CH2-ND1 3.37Å; W44-H84 AromaticContact CH2-NE2 3.94Å; W44-H84 AromaticContact CZ2-CE1 3.2Å; W44-H84 WeakPolarHBondContact CZ2-CE1 3.03Å; W44-H84 AromaticContact CZ2-ND1 3.65Å; W44-H84 AromaticContact CZ3-CE1 3.95Å; A78-H84 PolarHBondContact O-CE1 2.82Å; A78-H84 VanDerWaalsContact O-CE1 3.28Å; A78-H84 PolarHBondContact O-NE2 3.39Å; A81-H84 VanDerWaalsContact C-CE1 3.47Å; A81-H84 PolarHBondContact O-CE1 2.92Å; A81-H84 VanDerWaalsContact O-CE1 3.3Å; H84-V90 WeakPolarHBondContact O-CA 3.31Å; H84-V91 HydrophobicContact CB-CG2 3.52Å; H84-V91 PolarHBondContact O-N 2.94Å
85S98.2Very high98Very high54 Ų5446.3 Ų46.338%0.37829%0.286SS..EExtended strand (participates in β ladder)trans-132.2124.7172.1-172.50000111.5Y40 R89Y40-S85 WeakPolarHBondContact CE2-O 3.17Å; Y40-S85 PolarHBondContact OH-N 3.13Å; Y40-S85 VanDerWaalsContact OH-N 3.17Å; S85-R89 CarbonylContact C-O 3.51Å; S85-R89 WeakPolarHBondContact CA-O 3.46Å; S85-R89 PolarHBondContact OG-O 2.83Å; S85-R89 VanDerWaalsContact OG-O 3.12Å
86I97.9Very high97.8Very high3 Ų346.3 Ų46.32%0.01529%0.286CS..EExtended strand (participates in β ladder)trans-128129.6-176.6-49.8-177000107.6L28 T32 L37 Y40 Y41 G88 R89 V91L28-I86 HydrophobicContact CD2-CD1 4.47Å; T32-I86 HydrophobicContact CG2-CG2 4.17Å; L37-I86 HydrophobicContact CD1-CD1 3.6Å; Y40-I86 HydrophobicContact CD1-CD1 3.42Å; Y40-I86 VanDerWaalsContact CD1-CD1 3.42Å; Y40-I86 HydrophobicContact CD1-CG1 3.54Å; Y40-I86 HydrophobicContact CD2-CG1 4.09Å; Y40-I86 HydrophobicContact CE1-CD1 3.88Å; Y40-I86 HydrophobicContact CE1-CG1 3.71Å; Y40-I86 HydrophobicContact CE2-CG1 4.24Å; Y40-I86 HydrophobicContact CG-CD1 3.91Å; Y40-I86 HydrophobicContact CG-CG1 3.73Å; Y41-I86 HydrophobicContact CD2-CD1 4.11Å; Y41-I86 HydrophobicContact CE2-CD1 3.49Å; Y41-I86 VanDerWaalsContact CE2-CD1 3.49Å; I86-G88 PolarHBondContact O-N 2.84Å; I86-G88 VanDerWaalsContact O-N 3.16Å; I86-R89 PolarHBondContact N-O 3.08Å; I86-R89 PolarHBondContact O-N 2.65Å; I86-V91 HydrophobicContact CB-CG1 4.13Å; I86-V91 HydrophobicContact CD1-CG1 4.32Å; I86-V91 HydrophobicContact CD1-CG2 3.99Å; I86-V91 HydrophobicContact CG1-CG1 4.14Å; I86-V91 HydrophobicContact CG1-CG2 4.07Å
87D96.1Very high97.5Very high80 Ų8045.7 Ų45.743%0.42828%0.284SS..THydrogen-bonded Turntrans49.441.5-178-50.2-43.1000113.2T32 S36 R89T32-D87 WeakPolarHBondContact CA-OD2 3.23Å; T32-D87 WeakPolarHBondContact CB-OD2 3.35Å; T32-D87 WeakPolarHBondContact CG2-OD2 3.32Å; T32-D87 PolarHBondContact OG1-OD2 2.89Å; S36-D87 PolarHBondContact OG-OD2 2.89Å; D87-R89 VanDerWaalsContact C-N 3.26Å; D87-R89 PolarHBondContact O-N 2.88Å
88G95.6Very high97Very high79 Ų7944.4 Ų44.481%0.81427%0.273SS*.THydrogen-bonded Turntrans75.16.3178.800000115.3I86I86-G88 PolarHBondContact O-N 2.84Å; I86-G88 VanDerWaalsContact O-N 3.16Å
89R97.6Very high96.3Very high109 Ų10955.1 Ų55.141%0.41131%0.313SS..EExtended strand (participates in β ladder)trans-112.4135.7176.5-167.8166.3-179.9-177.96.7110.8G27 L28 S85 I86 D87 V91G27-R89 WeakPolarHBondContact O-CD 3.32Å; G27-R89 WeakPolarHBondContact O-CG 3.28Å; G27-R89 PolarHBondContact O-NE 3.36Å; L28-R89 PolarHBondContact O-NH1 3.32Å; S85-R89 CarbonylContact C-O 3.51Å; S85-R89 WeakPolarHBondContact CA-O 3.46Å; S85-R89 PolarHBondContact OG-O 2.83Å; S85-R89 VanDerWaalsContact OG-O 3.12Å; I86-R89 PolarHBondContact N-O 3.08Å; I86-R89 PolarHBondContact O-N 2.65Å; D87-R89 VanDerWaalsContact C-N 3.26Å; D87-R89 PolarHBondContact O-N 2.88Å; R89-V91 PolarHBondContact O-N 3.05Å
90V98.1Very high95.7Very high102 Ų10262.3 Ų62.362%0.61835%0.347SS*.EExtended strand (participates in β ladder)trans-72.8125.3169.9179.20000108H84H84-V90 WeakPolarHBondContact O-CA 3.31Å
91V98.4Very high95Very high8 Ų861.8 Ų61.85%0.04833%0.33CS..EExtended strand (participates in β ladder)trans-106.3159.3-177.2-56.40000110.3I25 G26 L28 H84 I86 R89 P93I25-V91 HydrophobicContact CG2-CB 3.95Å; I25-V91 HydrophobicContact CG2-CG2 3.95Å; G26-V91 WeakPolarHBondContact O-CA 3.45Å; G26-V91 WeakPolarHBondContact O-CB 3.5Å; L28-V91 HydrophobicContact CD2-CB 4.42Å; L28-V91 HydrophobicContact CD2-CG1 3.75Å; H84-V91 HydrophobicContact CB-CG2 3.52Å; H84-V91 PolarHBondContact O-N 2.94Å; I86-V91 HydrophobicContact CB-CG1 4.13Å; I86-V91 HydrophobicContact CD1-CG1 4.32Å; I86-V91 HydrophobicContact CD1-CG2 3.99Å; I86-V91 HydrophobicContact CG1-CG1 4.14Å; I86-V91 HydrophobicContact CG1-CG2 4.07Å; R89-V91 PolarHBondContact O-N 3.05Å; V91-P93 WeakPolarHBondContact O-CD 3.31Å
92E97.6Very high94.2Very high96 Ų9662 Ų6245%0.44933%0.329SS..EExtended strand (participates in β ladder)trans-117.288.5-177-163.1-176.6-175.300109.8G26 K94G26-E92 PolarHBondContact N-O 2.89Å; G26-E92 PolarHBondContact O-N 3.42Å; E92-K94 VanDerWaalsContact CD-CE 3.47Å; E92-K94 WeakPolarHBondContact OE1-CE 3.42Å; E92-K94 IonicContact OE1-NZ 3.09Å; E92-K94 PolarHBondContact OE1-NZ 3.25Å; E92-K94 IonicContact OE2-NZ 3.74Å; E92-K94 PolarHBondContact OE2-NZ 3.45Å
93P98.2Very high93.4Very high4 Ų462.6 Ų62.63%0.02636%0.355CS..EExtended strand (participates in β ladder)trans-72.5138.2174.534.8-39.9000110.5F24 I25 M79 R82 V91F24-P93 CarbonylContact O-C 3.53Å; F24-P93 VanDerWaalsContact O-CA 3.31Å; F24-P93 WeakPolarHBondContact O-CA 3.45Å; I25-P93 HydrophobicContact CD1-CB 3.85Å; M79-P93 HydrophobicContact SD-CB 3.89Å; M79-P93 HydrophobicContact SD-CG 4.07Å; R82-P93 HydrophobicContact CG-CG 3.64Å; V91-P93 WeakPolarHBondContact O-CD 3.31Å
94K98Very high92.5Very high31 Ų3163.3 Ų63.314%0.13535%0.346CS..EExtended strand (participates in β ladder)trans-139.8151.5173.4-66.1-179.4177.8159.80108.9L23 F24 E92 A96 T110L23-K94 CarbonylContact C-O 3.44Å; L23-K94 WeakPolarHBondContact CA-O 3.24Å; L23-K94 WeakPolarHBondContact CD2-O 3.47Å; F24-K94 HydrophobicContact CD1-CB 4.31Å; F24-K94 PolarHBondContact N-O 3.06Å; F24-K94 PolarHBondContact O-N 3.28Å; E92-K94 VanDerWaalsContact CD-CE 3.47Å; E92-K94 WeakPolarHBondContact OE1-CE 3.42Å; E92-K94 IonicContact OE1-NZ 3.09Å; E92-K94 PolarHBondContact OE1-NZ 3.25Å; E92-K94 IonicContact OE2-NZ 3.74Å; E92-K94 PolarHBondContact OE2-NZ 3.45Å; K94-A96 PolarHBondContact O-N 2.83Å; K94-T110 WeakPolarHBondContact CE-OG1 3.39Å; K94-T110 PolarHBondContact NZ-OG1 3.39Å
95R97.6Very high91.5Very high10 Ų1066 Ų664%0.03836%0.364CS..EExtended strand (participates in β ladder)trans-60.9135.7170.3-58.5-174.5-174.2-105.8-6108.7L23 D76 V97 D164 D167 K168 L171L23-R95 HydrophobicContact CD2-CG 4.14Å; D76-R95 IonicContact OD1-CZ 2.68Å; D76-R95 VanDerWaalsContact OD1-CZ 3.26Å; D76-R95 IonicContact OD1-NH1 3.27Å; D76-R95 PolarHBondContact OD1-NH1 2.98Å; D76-R95 IonicContact OD1-NH2 3.85Å; D76-R95 PolarHBondContact OD1-NH2 3.06Å; R95-V97 PolarHBondContact O-N 3.27Å; R95-D164 IonicContact CZ-OD1 3.12Å; R95-D164 IonicContact CZ-OD2 2.72Å; R95-D164 IonicContact NE-OD1 3.66Å; R95-D164 PolarHBondContact NE-OD1 3.05Å; R95-D164 IonicContact NE-OD2 3.68Å; R95-D164 IonicContact NH2-OD1 3.89Å; R95-D164 PolarHBondContact NH2-OD1 3.5Å; R95-D164 IonicContact NH2-OD2 2.67Å; R95-D164 PolarHBondContact NH2-OD2 2.85Å; R95-D167 HydrophobicContact CB-CB 4.13Å; R95-D167 HydrophobicContact CG-CB 4.22Å; R95-K168 VanDerWaalsContact CD-CA 3.47Å; R95-L171 HydrophobicContact CB-CD1 4.44Å
96A96.1Very high90.6Very high2 Ų264.3 Ų64.32%0.01736%0.356CS..PPolyproline II helixtrans-63.1142.2-179.700000109Q19 K22 F66 K94Q19-A96 PolarHBondContact NE2-O 3.01Å; K22-A96 HydrophobicContact CB-CB 3.9Å; K22-A96 HydrophobicContact CD-CB 4.12Å; K22-A96 HydrophobicContact CG-CB 3.77Å; K22-A96 WeakPolarHBondContact O-CB 3.26Å; K22-A96 PolarHBondContact O-N 3.08Å; F66-A96 HydrophobicContact CD1-CB 4.33Å; F66-A96 HydrophobicContact CE1-CB 4.32Å; K94-A96 PolarHBondContact O-N 2.83Å
97V91.3Very high89.9Confident31 Ų3165 Ų6519%0.18836%0.362CS..PPolyproline II helixtrans-88.4144.4167.7-179.70000107.9Q19 R95 E101 A107Q19-V97 PolarHBondContact NE2-O 2.68Å; R95-V97 PolarHBondContact O-N 3.27Å; V97-E101 HydrophobicContact CG1-CB 3.64Å; V97-A107 HydrophobicContact CG1-CB 4.2Å; V97-A107 WeakPolarHBondContact CG2-O 3.38Å
98A87.6Confident89.5Confident14 Ų1466.5 Ų66.512%0.11637%0.366CS..PPolyproline II helixtrans-64149.7176.300000110Q19 E100 E101 S102Q19-A98 HydrophobicContact CG-CB 4.41Å; A98-E100 PolarHBondContact O-N 2.74Å; A98-E101 HydrophobicContact CB-CB 4.38Å; A98-E101 HydrophobicContact CB-CG 4.31Å; A98-E101 PolarHBondContact O-N 3.19Å; A98-S102 PolarHBondContact O-N 2.89Å; A98-S102 PolarHBondContact O-OG 3.22Å
99R84.6Confident89.2Confident225 Ų22565 Ų6585%0.84934%0.34SS*.THydrogen-bonded Turntrans-61.8-35.4-176.1-74.2-174.2175.2-163.60.8111.9E101 S102R99-E101 PolarHBondContact O-N 3.19Å; R99-S102 PolarHBondContact O-N 3.39Å
100E84.8Confident89Confident153 Ų15362.4 Ų62.472%0.71534%0.337SS*.THydrogen-bonded Turntrans-67.2-26.8177.7-56.877.6-167.900112A98A98-E100 PolarHBondContact O-N 2.74Å
101E83.4Confident88.9Confident74 Ų7458.8 Ų58.835%0.34632%0.315SS..THydrogen-bonded Turntrans-93.3-22.5179.5-68.9178.5170.300112.3V97 A98 R99 G103 K104 A107V97-E101 HydrophobicContact CG1-CB 3.64Å; A98-E101 HydrophobicContact CB-CB 4.38Å; A98-E101 HydrophobicContact CB-CG 4.31Å; A98-E101 PolarHBondContact O-N 3.19Å; R99-E101 PolarHBondContact O-N 3.19Å; E101-G103 PolarHBondContact O-N 3.23Å; E101-G103 VanDerWaalsContact O-N 3.12Å; E101-K104 WeakPolarHBondContact O-CB 3.49Å; E101-K104 PolarHBondContact O-N 3.25Å; E101-A107 WeakPolarHBondContact O-CB 3.16Å
102S82.7Confident88.9Confident46 Ų4663.3 Ų63.332%0.32233%0.334SS..THydrogen-bonded Turntrans-59.7-23.4-177.5-80.20000115.1A98 R99 H108A98-S102 PolarHBondContact O-N 2.89Å; A98-S102 PolarHBondContact O-OG 3.22Å; R99-S102 PolarHBondContact O-N 3.39Å; S102-H108 WeakPolarHBondContact CB-NE2 2.84Å; S102-H108 PolarHBondContact OG-CE1 3.37Å; S102-H108 PolarHBondContact OG-NE2 3.44Å; S102-H108 VanDerWaalsContact OG-NE2 3.07Å
103G80Confident88.9Confident77 Ų7761.7 Ų61.779%0.79433%0.326SS*.THydrogen-bonded Turntrans-82.1-15.3175.400000114.2E101E101-G103 PolarHBondContact O-N 3.23Å; E101-G103 VanDerWaalsContact O-N 3.12Å
104K80.4Confident88.9Confident129 Ų12961.5 Ų61.556%0.56132%0.324SS*.SBendtrans-74.2143.6-175.8-62.8-174.5177.6-175.40111E101 G106 A107E101-K104 WeakPolarHBondContact O-CB 3.49Å; E101-K104 PolarHBondContact O-N 3.25Å; K104-G106 PolarHBondContact O-N 2.97Å; K104-A107 HydrophobicContact CB-CB 4.47Å; K104-A107 VanDerWaalsContact O-CB 3.25Å; K104-A107 WeakPolarHBondContact O-CB 3.46Å; K104-A107 PolarHBondContact O-N 3.39Å
105P77.8Confident88.9Confident59 Ų5962.4 Ų62.438%0.38333%0.328SS..THydrogen-bonded Turntrans-54141.3170.2-20.732.1000110.1A107 D196 V199P105-A107 PolarHBondContact O-N 2.67Å; P105-A107 VanDerWaalsContact O-N 3.16Å; P105-D196 HydrophobicContact CB-CB 4.22Å; P105-D196 VanDerWaalsContact CB-OD1 3.25Å; P105-D196 WeakPolarHBondContact CB-OD1 3.31Å; P105-D196 WeakPolarHBondContact CD-OD1 3.44Å; P105-D196 WeakPolarHBondContact CG-OD1 3.42Å; P105-V199 HydrophobicContact CG-CG1 4.45Å
106G79Confident88.9Confident19 Ų1962 Ų6220%0.19633%0.327CS..THydrogen-bonded Turntrans80.4-13.5178.800000116.7K104 H108 V109K104-G106 PolarHBondContact O-N 2.97Å; G106-H108 PolarHBondContact O-N 2.72Å; G106-V109 WeakPolarHBondContact O-CB 3.24Å; G106-V109 PolarHBondContact O-N 3.02Å
107A83.7Confident88.9Confident17 Ų1762.1 Ų62.114%0.1433%0.329CS..THydrogen-bonded Turntrans-57.6-44-169.700000113.9V97 E101 K104 P105 K186V97-A107 HydrophobicContact CG1-CB 4.2Å; V97-A107 WeakPolarHBondContact CG2-O 3.38Å; E101-A107 WeakPolarHBondContact O-CB 3.16Å; K104-A107 HydrophobicContact CB-CB 4.47Å; K104-A107 VanDerWaalsContact O-CB 3.25Å; K104-A107 WeakPolarHBondContact O-CB 3.46Å; K104-A107 PolarHBondContact O-N 3.39Å; P105-A107 PolarHBondContact O-N 2.67Å; P105-A107 VanDerWaalsContact O-N 3.16Å; A107-K186 PolarHBondContact O-NZ 3.07Å
108H86.3Confident89.2Confident111 Ų11162.9 Ų62.951%0.51434%0.342SS..THydrogen-bonded Turntrans-94.32.2179.4-66.6-65.8000114S102 G106S102-H108 WeakPolarHBondContact CB-NE2 2.84Å; S102-H108 PolarHBondContact OG-CE1 3.37Å; S102-H108 PolarHBondContact OG-NE2 3.44Å; S102-H108 VanDerWaalsContact OG-NE2 3.07Å; G106-H108 PolarHBondContact O-N 2.72Å
109V90.1Very high89.4Confident47 Ų4762.2 Ų62.229%0.28534%0.337SS..  trans-67.4138179.5-174.60000109.1G106 V111 K186G106-V109 WeakPolarHBondContact O-CB 3.24Å; G106-V109 PolarHBondContact O-N 3.02Å; V109-V111 HydrophobicContact CB-CG1 4.44Å; V109-V111 HydrophobicContact CG1-CG1 3.57Å; V109-K186 WeakPolarHBondContact O-CD 3.49Å; V109-K186 PolarHBondContact O-NZ 3.22Å
110T93.5Very high89.9Confident56 Ų5657.7 Ų57.734%0.34432%0.324SS..  trans-100105.5179.4-52.50000108.1K94 H163K94-T110 WeakPolarHBondContact CE-OG1 3.39Å; K94-T110 PolarHBondContact NZ-OG1 3.39Å; T110-H163 HydrophobicContact CG2-CB 3.65Å
111V96Very high90.4Very high25 Ų2555.8 Ų55.815%0.15232%0.315CS..  trans-127.6151.6-178.1-57.10000109.7V109 K113 H163 V166 K186V109-V111 HydrophobicContact CB-CG1 4.44Å; V109-V111 HydrophobicContact CG1-CG1 3.57Å; V111-K113 VanDerWaalsContact CG2-O 3.26Å; V111-K113 WeakPolarHBondContact CG2-O 3.49Å; V111-H163 WeakPolarHBondContact O-CB 3.46Å; V111-V166 HydrophobicContact CG2-CG1 3.99Å; V111-K186 HydrophobicContact CG2-CB 3.79Å; V111-K186 HydrophobicContact CG2-CD 4.36Å; V111-K186 HydrophobicContact CG2-CG 4.07Å
112K97.9Very high91Very high103 Ų10356.1 Ų56.145%0.44832%0.319SS..SBendtrans-98.3-5.3170.4-54.8-173.2177.8-170.30112.6T159 F160 D161K112-T159 HydrophobicContact CB-CG2 4.45Å; K112-T159 CarbonylContact O-C 3.44Å; K112-T159 WeakPolarHBondContact O-CA 3.45Å; K112-F160 WeakPolarHBondContact CB-O 3.34Å; K112-F160 PolarHBondContact O-N 3.3Å; K112-D161 WeakPolarHBondContact CE-O 3.4Å; K112-D161 PolarHBondContact NZ-O 2.88Å
113K98Very high91.7Very high63 Ų6353.9 Ų53.927%0.27430%0.303SS..EExtended strand (participates in β ladder)trans-104.4126.4-177.2-166.9168-173.3164.60109.4V111 E142 F157 V158 A187V111-K113 VanDerWaalsContact CG2-O 3.26Å; V111-K113 WeakPolarHBondContact CG2-O 3.49Å; K113-E142 IonicContact NZ-OE1 3.1Å; K113-E142 IonicContact NZ-OE2 3.39Å; K113-E142 PolarHBondContact NZ-OE2 2.86Å; K113-F157 HydrophobicContact CD-CB 4.3Å; K113-F157 HydrophobicContact CD-CD1 4.29Å; K113-F157 HydrophobicContact CD-CG 4.46Å; K113-F157 HydrophobicContact CG-CB 4.12Å; K113-F157 HydrophobicContact CG-CD1 4.16Å; K113-V158 CarbonylContact C-O 3.5Å; K113-V158 WeakPolarHBondContact CA-O 3.5Å; K113-A187 HydrophobicContact CB-CB 3.85Å; K113-A187 HydrophobicContact CD-CB 4.35Å; K113-A187 HydrophobicContact CG-CB 3.73Å; K113-A187 WeakPolarHBondContact O-CB 3.25Å; K113-A187 PolarHBondContact O-N 3.13Å
114L98.3Very high92.6Very high0 Ų054.6 Ų54.60%029%0.286CS..EExtended strand (participates in β ladder)trans-103.3133.2177.3-173.677000108.6V116 F132 F157 V158 F160 V166 I169 V170 V184 R185L114-V116 HydrophobicContact CD2-CG2 3.81Å; L114-V116 HydrophobicContact CG-CG2 4.16Å; L114-F132 HydrophobicContact CD2-CD1 4.21Å; L114-F132 HydrophobicContact CD2-CE1 3.69Å; L114-F132 HydrophobicContact CD2-CE2 4.33Å; L114-F132 HydrophobicContact CD2-CZ 3.74Å; L114-F157 CarbonylContact O-C 3.44Å; L114-F157 WeakPolarHBondContact O-CA 3.16Å; L114-V158 HydrophobicContact CB-CB 4.41Å; L114-V158 PolarHBondContact N-O 2.75Å; L114-V158 PolarHBondContact O-N 2.97Å; L114-F160 HydrophobicContact CB-CE2 4.35Å; L114-F160 HydrophobicContact CD2-CE2 4.49Å; L114-V166 HydrophobicContact CB-CG2 4.38Å; L114-V166 HydrophobicContact CD1-CG1 3.96Å; L114-I169 HydrophobicContact CD1-CB 4.38Å; L114-I169 HydrophobicContact CD1-CG2 3.89Å; L114-I169 HydrophobicContact CD2-CD1 3.98Å; L114-I169 HydrophobicContact CD2-CG2 3.77Å; L114-I169 HydrophobicContact CG-CG2 4.49Å; L114-V170 HydrophobicContact CD1-CG1 3.76Å; L114-V184 HydrophobicContact CD1-CB 4.19Å; L114-V184 HydrophobicContact CD2-CB 4.43Å; L114-V184 HydrophobicContact CD2-CG1 4.28Å; L114-V184 HydrophobicContact CG-CB 4.46Å; L114-R185 WeakPolarHBondContact CD1-O 3.2Å
115F97.4Very high93.4Very high50 Ų5052.8 Ų52.822%0.21928%0.279CS..EExtended strand (participates in β ladder)trans-85.7136.7164.7169.4-91.5000109.3F155 F157 V184 R185 A187F115-F155 HydrophobicContact CD2-CD2 4.21Å; F115-F155 HydrophobicContact CE2-CB 3.91Å; F115-F155 AromaticContact CE2-CD2 3.56Å; F115-F155 HydrophobicContact CE2-CD2 3.56Å; F115-F155 HydrophobicContact CE2-CE2 4.29Å; F115-F155 AromaticContact CE2-CG 3.94Å; F115-F155 HydrophobicContact CE2-CG 3.94Å; F115-F155 HydrophobicContact CZ-CB 4.04Å; F115-F155 HydrophobicContact CZ-CD2 4.47Å; F115-F155 HydrophobicContact CZ-CG 4.43Å; F115-F157 HydrophobicContact CB-CD1 4.24Å; F115-F157 HydrophobicContact CB-CE1 4.04Å; F115-F157 HydrophobicContact CD2-CD1 4.47Å; F115-F157 AromaticContact CD2-CE1 3.81Å; F115-F157 HydrophobicContact CD2-CE1 3.81Å; F115-F157 HydrophobicContact CD2-CZ 4.04Å; F115-F157 HydrophobicContact CG-CE1 4.44Å; F115-V184 VanDerWaalsContact O-CA 3.31Å; F115-V184 WeakPolarHBondContact O-CA 3.21Å; F115-R185 HydrophobicContact CD1-CB 4.33Å; F115-R185 PolarHBondContact N-O 3.06Å; F115-R185 PolarHBondContact O-N 3Å; F115-R185 VanDerWaalsContact O-N 3.08Å; F115-A187 HydrophobicContact CB-CB 4.44Å
116V98.2Very high94.4Very high0 Ų054.5 Ų54.50%028%0.282CS..EExtended strand (participates in β ladder)trans-130.6104.2177.8-170.30000108.5L114 I119 L128 F132 F155 G156 V158 I177 A182 V184L114-V116 HydrophobicContact CD2-CG2 3.81Å; L114-V116 HydrophobicContact CG-CG2 4.16Å; V116-I119 HydrophobicContact CG1-CG2 3.66Å; V116-L128 HydrophobicContact CG1-CD2 4.34Å; V116-F132 HydrophobicContact CG1-CE2 4.18Å; V116-F132 HydrophobicContact CG1-CZ 4.29Å; V116-F132 HydrophobicContact CG2-CE2 3.69Å; V116-F132 HydrophobicContact CG2-CZ 3.87Å; V116-F155 CarbonylContact O-C 3.38Å; V116-F155 WeakPolarHBondContact O-CA 3.17Å; V116-F155 WeakPolarHBondContact O-CB 3.29Å; V116-G156 PolarHBondContact N-O 3.26Å; V116-G156 PolarHBondContact O-N 2.96Å; V116-V158 HydrophobicContact CG2-CG2 4.16Å; V116-I177 HydrophobicContact CG1-CD1 4.07Å; V116-A182 HydrophobicContact CG1-CB 4.1Å; V116-V184 HydrophobicContact CG1-CG1 4.41Å; V116-V184 HydrophobicContact CG2-CG1 4.43Å
117G97Very high95.4Very high6 Ų655.6 Ų55.66%0.06228%0.282CS..EExtended strand (participates in β ladder)trans-103.2164.6179.500000112.9I119 A182 E183G117-I119 VanDerWaalsContact C-N 3.34Å; G117-I119 PolarHBondContact O-N 3.4Å; G117-A182 CarbonylContact O-C 3.5Å; G117-A182 WeakPolarHBondContact O-CA 3.47Å; G117-A182 WeakPolarHBondContact O-CB 3.13Å; G117-E183 PolarHBondContact N-O 3.38Å; G117-E183 PolarHBondContact O-N 2.89Å
118G95.9Very high96.1Very high46 Ų4654.8 Ų54.847%0.47428%0.276SS..  trans7617.3176.700000114.7K120 G154G118-K120 VanDerWaalsContact C-N 3.33Å; G118-K120 PolarHBondContact O-N 3.24Å; G118-G154 PolarHBondContact N-O 3.26Å
119I92.8Very high96.7Very high1 Ų153.3 Ų53.31%0.00527%0.265CS..  trans-86.99.7-174.854.7172.7000114.7V116 G117 T123 L128 G154 A182V116-I119 HydrophobicContact CG1-CG2 3.66Å; G117-I119 VanDerWaalsContact C-N 3.34Å; G117-I119 PolarHBondContact O-N 3.4Å; I119-T123 HydrophobicContact CB-CG2 4.07Å; I119-T123 HydrophobicContact CD1-CG2 4.31Å; I119-T123 WeakPolarHBondContact O-CB 3.31Å; I119-T123 PolarHBondContact O-OG1 3.15Å; I119-L128 HydrophobicContact CD1-CD1 4.08Å; I119-L128 HydrophobicContact CD1-CD2 4.18Å; I119-L128 HydrophobicContact CG2-CD2 4.35Å; I119-G154 WeakPolarHBondContact CG1-O 3.49Å; I119-G154 PolarHBondContact N-O 3.4Å; I119-A182 HydrophobicContact CG2-CB 3.65Å
120K94.1Very high97.1Very high130 Ų13055.9 Ų55.957%0.56528%0.278SS*.THydrogen-bonded Turntrans48.2-176.3179.5-59-154.9-167176.90114.3G118 D122 H180G118-K120 VanDerWaalsContact C-N 3.33Å; G118-K120 PolarHBondContact O-N 3.24Å; K120-D122 VanDerWaalsContact CB-OD1 3.26Å; K120-D122 WeakPolarHBondContact CB-OD1 3.35Å; K120-H180 VanDerWaalsContact CD-CE1 3.4Å; K120-H180 WeakPolarHBondContact CD-CE1 3.36Å; K120-H180 WeakPolarHBondContact CD-ND1 3.5Å; K120-H180 VanDerWaalsContact CE-ND1 3.32Å; K120-H180 WeakPolarHBondContact CE-ND1 3.3Å
121E95.1Very high97.3Very high112 Ų11255.8 Ų55.852%0.52327%0.271SS..THydrogen-bonded Turntrans-85.8-17.6-175.2-63.8-172.5-170.700113.5K152E121-K152 HydrophobicContact CG-CB 4.44Å; E121-K152 WeakPolarHBondContact O-CD 3.46Å; E121-K152 PolarHBondContact O-NZ 2.79Å
122D97Very high97.4Very high81 Ų8154.6 Ų54.643%0.43326%0.264SS..THydrogen-bonded Turntrans-84.5-12-179.160.3-49.7000113.2K120 E124 N178 H180K120-D122 VanDerWaalsContact CB-OD1 3.26Å; K120-D122 WeakPolarHBondContact CB-OD1 3.35Å; D122-E124 PolarHBondContact O-N 2.83Å; D122-N178 PolarHBondContact OD2-ND2 3.02Å; D122-N178 VanDerWaalsContact OD2-ND2 3.08Å; D122-H180 VanDerWaalsContact CG-NE2 3.31Å; D122-H180 IonicContact OD1-CD2 2.76Å; D122-H180 IonicContact OD1-CE1 3.56Å; D122-H180 IonicContact OD1-NE2 2.92Å; D122-H180 PolarHBondContact OD1-NE2 3.24Å; D122-H180 IonicContact OD2-CE1 3.68Å; D122-H180 IonicContact OD2-NE2 2.96Å; D122-H180 PolarHBondContact OD2-NE2 3.23Å
123T98Very high97.5Very high0 Ų055.1 Ų55.10%027%0.268CS..  trans-76.7119.9176.4-60.30000111.4I119 H127 L128 I143 K152 N178I119-T123 HydrophobicContact CB-CG2 4.07Å; I119-T123 HydrophobicContact CD1-CG2 4.31Å; I119-T123 WeakPolarHBondContact O-CB 3.31Å; I119-T123 PolarHBondContact O-OG1 3.15Å; T123-H127 HydrophobicContact CG2-CB 4.06Å; T123-L128 HydrophobicContact CG2-CD2 3.95Å; T123-L128 HydrophobicContact CG2-CG 4.22Å; T123-I143 WeakPolarHBondContact O-CD1 3.4Å; T123-K152 PolarHBondContact O-NZ 2.94Å; T123-N178 PolarHBondContact OG1-ND2 2.93Å
124E98.1Very high97.4Very high91 Ų9158.7 Ų58.743%0.42529%0.286SS..  trans-98.1167.6170.9-57.4-59.3158.900113.7D122 H126 H127 K152D122-E124 PolarHBondContact O-N 2.83Å; E124-H126 VanDerWaalsContact C-N 3.28Å; E124-H126 WeakPolarHBondContact CB-ND1 3.41Å; E124-H126 PolarHBondContact O-N 3.33Å; E124-H127 PolarHBondContact N-CE1 2.92Å; E124-H127 PolarHBondContact N-ND1 3.26Å; E124-H127 PolarHBondContact O-N 3.35Å; E124-H127 VanDerWaalsContact O-N 3.16Å; E124-H127 PolarHBondContact O-ND1 3.36Å; E124-K152 IonicContact OE1-NZ 2.68Å; E124-K152 PolarHBondContact OE1-NZ 2.72Å; E124-K152 IonicContact OE2-NZ 3.01Å; E124-K152 PolarHBondContact OE2-NZ 3.26Å
125E98.2Very high97.4Very high91 Ų9160.8 Ų60.843%0.42529%0.294SS..Hα-helixtrans-50.7-44.2179.8-177.8-179.1153.600113.1H127 L128 R129 I141E125-H127 VanDerWaalsContact C-N 3.31Å; E125-H127 PolarHBondContact O-N 3.37Å; E125-L128 PolarHBondContact O-N 2.88Å; E125-L128 VanDerWaalsContact O-N 3.13Å; E125-R129 PolarHBondContact O-N 3.3Å; E125-R129 IonicContact OE1-CZ 3.88Å; E125-R129 IonicContact OE1-NE 2.84Å; E125-R129 IonicContact OE1-NH2 3.73Å; E125-R129 PolarHBondContact OE1-NH2 3.16Å; E125-I141 HydrophobicContact CG-CB 3.77Å; E125-I141 HydrophobicContact CG-CD1 3.85Å; E125-I141 HydrophobicContact CG-CG1 4.36Å; E125-I141 HydrophobicContact CG-CG2 3.82Å
126H98.5Very high97.4Very high96 Ų9659.4 Ų59.444%0.44429%0.294SS..Hα-helixtrans-63.3-34.9-175.768.5-88.4000112.5E124 L128 R129 D130E124-H126 VanDerWaalsContact C-N 3.28Å; E124-H126 WeakPolarHBondContact CB-ND1 3.41Å; E124-H126 PolarHBondContact O-N 3.33Å; H126-L128 VanDerWaalsContact C-N 3.3Å; H126-L128 PolarHBondContact O-N 2.59Å; H126-R129 PolarHBondContact O-N 3.15Å; H126-D130 WeakPolarHBondContact O-CB 3.21Å; H126-D130 PolarHBondContact O-N 2.75Å
127H98.6Very high97.4Very high42 Ų4265.7 Ų65.719%0.19432%0.321CS..Hα-helixtrans-64-37.5175.9-49.6102.3000112.1T123 E124 E125 Y131 N178T123-H127 HydrophobicContact CG2-CB 4.06Å; E124-H127 PolarHBondContact N-CE1 2.92Å; E124-H127 PolarHBondContact N-ND1 3.26Å; E124-H127 PolarHBondContact O-N 3.35Å; E124-H127 VanDerWaalsContact O-N 3.16Å; E124-H127 PolarHBondContact O-ND1 3.36Å; E125-H127 VanDerWaalsContact C-N 3.31Å; E125-H127 PolarHBondContact O-N 3.37Å; H127-Y131 WeakPolarHBondContact O-CB 3.05Å; H127-Y131 PolarHBondContact O-N 3.28Å; H127-N178 HydrophobicContact CB-CB 4.15Å
128L98.6Very high97.5Very high0 Ų066.2 Ų66.20%032%0.323CS..Hα-helixtrans-69.6-41.4175.1-59.7-172.6000110.3V116 I119 T123 E125 H126 Y131 F132 I141 I143 V158 I177V116-L128 HydrophobicContact CG1-CD2 4.34Å; I119-L128 HydrophobicContact CD1-CD1 4.08Å; I119-L128 HydrophobicContact CD1-CD2 4.18Å; I119-L128 HydrophobicContact CG2-CD2 4.35Å; T123-L128 HydrophobicContact CG2-CD2 3.95Å; T123-L128 HydrophobicContact CG2-CG 4.22Å; E125-L128 PolarHBondContact O-N 2.88Å; E125-L128 VanDerWaalsContact O-N 3.13Å; H126-L128 VanDerWaalsContact C-N 3.3Å; H126-L128 PolarHBondContact O-N 2.59Å; L128-Y131 PolarHBondContact O-N 3.26Å; L128-F132 HydrophobicContact CB-CD2 4.32Å; L128-F132 HydrophobicContact CD2-CE2 4.3Å; L128-F132 WeakPolarHBondContact O-CB 3.26Å; L128-F132 VanDerWaalsContact O-CD2 3.26Å; L128-F132 WeakPolarHBondContact O-CD2 3.17Å; L128-F132 PolarHBondContact O-N 3.12Å; L128-I141 HydrophobicContact CB-CD1 4.26Å; L128-I141 HydrophobicContact CB-CG2 4.14Å; L128-I141 HydrophobicContact CD1-CG2 3.7Å; L128-I141 HydrophobicContact CG-CG2 4.48Å; L128-I143 HydrophobicContact CD1-CD1 4.26Å; L128-I143 HydrophobicContact CD1-CG1 4.03Å; L128-V158 HydrophobicContact CB-CG2 4.42Å; L128-V158 HydrophobicContact CD1-CG2 4.42Å; L128-I177 HydrophobicContact CD2-CD1 4.43Å; L128-I177 HydrophobicContact CD2-CG2 3.9Å
129R98.7Very high97.6Very high80 Ų8068.1 Ų68.130%0.30232%0.322SS..Hα-helixtrans-61.4-54.7178.2-172.6172-65.2-77.8-0.8111.5E125 H126 Y131 F132 E133 I138 I141E125-R129 PolarHBondContact O-N 3.3Å; E125-R129 IonicContact OE1-CZ 3.88Å; E125-R129 IonicContact OE1-NE 2.84Å; E125-R129 IonicContact OE1-NH2 3.73Å; E125-R129 PolarHBondContact OE1-NH2 3.16Å; H126-R129 PolarHBondContact O-N 3.15Å; R129-Y131 PolarHBondContact O-N 3.45Å; R129-F132 PolarHBondContact O-N 3.43Å; R129-E133 VanDerWaalsContact O-CB 3.24Å; R129-E133 WeakPolarHBondContact O-CB 3.46Å; R129-E133 VanDerWaalsContact O-CG 3.26Å; R129-E133 WeakPolarHBondContact O-CG 3.47Å; R129-E133 PolarHBondContact O-N 3.12Å; R129-I138 HydrophobicContact CG-CD1 4.42Å; R129-I141 HydrophobicContact CB-CD1 3.63Å; R129-I141 HydrophobicContact CG-CD1 4.34Å
130D98.6Very high97.9Very high101 Ų10171 Ų7154%0.5434%0.339SS..Hα-helixtrans-57.9-35.4-178.7-64.2-9.1000111.4H126H126-D130 WeakPolarHBondContact O-CB 3.21Å; H126-D130 PolarHBondContact O-N 2.75Å
131Y98.6Very high98.1Very high54 Ų5465.7 Ų65.721%0.21232%0.317CS..Hα-helixtrans-77-46.9177.9-171.5-98.5000113H127 L128 R129 E134 Y135 H175 T176 I177H127-Y131 WeakPolarHBondContact O-CB 3.05Å; H127-Y131 PolarHBondContact O-N 3.28Å; L128-Y131 PolarHBondContact O-N 3.26Å; R129-Y131 PolarHBondContact O-N 3.45Å; Y131-E134 WeakPolarHBondContact O-CG 3.33Å; Y131-Y135 HydrophobicContact CE1-CE2 4.25Å; Y131-H175 HydrophobicContact CE1-CB 3.79Å; Y131-H175 AromaticContact CE1-CG 3.89Å; Y131-H175 AromaticContact CE1-ND1 3.42Å; Y131-H175 WeakPolarHBondContact CE1-ND1 3.33Å; Y131-H175 AromaticContact CZ-ND1 3.5Å; Y131-H175 PolarHBondContact OH-ND1 2.96Å; Y131-T176 WeakPolarHBondContact CE2-O 3.13Å; Y131-I177 HydrophobicContact CD1-CD1 3.64Å; Y131-I177 HydrophobicContact CD1-CG1 3.71Å; Y131-I177 HydrophobicContact CD2-CG1 4.19Å; Y131-I177 HydrophobicContact CE1-CD1 3.96Å; Y131-I177 HydrophobicContact CE1-CG1 3.93Å; Y131-I177 HydrophobicContact CE2-CG1 4.39Å; Y131-I177 HydrophobicContact CG-CD1 4.2Å; Y131-I177 HydrophobicContact CG-CG1 3.86Å
132F98.6Very high98.2Very high0 Ų064.3 Ų64.30%031%0.31CS..Hα-helixtrans-90.5-16.3-169.4-74.5-58.9000114.4L114 V116 L128 R129 E134 Y135 I138 V158 F160 I169 I177 V184L114-F132 HydrophobicContact CD2-CD1 4.21Å; L114-F132 HydrophobicContact CD2-CE1 3.69Å; L114-F132 HydrophobicContact CD2-CE2 4.33Å; L114-F132 HydrophobicContact CD2-CZ 3.74Å; V116-F132 HydrophobicContact CG1-CE2 4.18Å; V116-F132 HydrophobicContact CG1-CZ 4.29Å; V116-F132 HydrophobicContact CG2-CE2 3.69Å; V116-F132 HydrophobicContact CG2-CZ 3.87Å; L128-F132 HydrophobicContact CB-CD2 4.32Å; L128-F132 HydrophobicContact CD2-CE2 4.3Å; L128-F132 WeakPolarHBondContact O-CB 3.26Å; L128-F132 VanDerWaalsContact O-CD2 3.26Å; L128-F132 WeakPolarHBondContact O-CD2 3.17Å; L128-F132 PolarHBondContact O-N 3.12Å; R129-F132 PolarHBondContact O-N 3.43Å; F132-E134 PolarHBondContact O-N 2.87Å; F132-Y135 HydrophobicContact CD1-CD2 4.21Å; F132-Y135 HydrophobicContact CD1-CE2 4.39Å; F132-Y135 PolarHBondContact O-N 2.69Å; F132-I138 HydrophobicContact CB-CD1 3.82Å; F132-V158 HydrophobicContact CB-CG1 4.43Å; F132-V158 HydrophobicContact CD2-CG2 3.76Å; F132-V158 HydrophobicContact CE2-CG2 4.11Å; F132-F160 HydrophobicContact CB-CE1 4.44Å; F132-F160 HydrophobicContact CB-CZ 3.93Å; F132-F160 HydrophobicContact CG-CZ 4.43Å; F132-I169 HydrophobicContact CD1-CD1 3.62Å; F132-I169 HydrophobicContact CD1-CG1 4.29Å; F132-I169 HydrophobicContact CE1-CD1 4Å; F132-I169 HydrophobicContact CE1-CG1 4.38Å; F132-I169 HydrophobicContact CE1-CG2 3.94Å; F132-I177 HydrophobicContact CE1-CD1 4.42Å; F132-I177 HydrophobicContact CE2-CD1 3.54Å; F132-I177 HydrophobicContact CZ-CD1 3.46Å; F132-I177 VanDerWaalsContact CZ-CD1 3.46Å; F132-V184 HydrophobicContact CE1-CG1 4.45Å; F132-V184 HydrophobicContact CZ-CG1 4.01Å
133E98.2Very high98.2Very high114 Ų11462.2 Ų62.253%0.53330%0.299SS..THydrogen-bonded Turntrans-65.3-20.5-179.170177.8-173.200113.2R129 Y135 G136 I138R129-E133 VanDerWaalsContact O-CB 3.24Å; R129-E133 WeakPolarHBondContact O-CB 3.46Å; R129-E133 VanDerWaalsContact O-CG 3.26Å; R129-E133 WeakPolarHBondContact O-CG 3.47Å; R129-E133 PolarHBondContact O-N 3.12Å; E133-Y135 PolarHBondContact O-N 3.38Å; E133-G136 PolarHBondContact O-N 2.88Å; E133-I138 HydrophobicContact CB-CD1 4.2Å
134E97Very high98.1Very high138 Ų13864.3 Ų64.365%0.64531%0.31SS*.THydrogen-bonded Turntrans-67.8-22.6174.175.2177.7178.400113.3Y131 F132Y131-E134 WeakPolarHBondContact O-CG 3.33Å; F132-E134 PolarHBondContact O-N 2.87Å
135Y97.9Very high97.9Very high44 Ų4463.2 Ų63.217%0.17331%0.309CS..THydrogen-bonded Turntrans-87.1-26.6-178.7-68.1-93.3000112.6Y131 F132 E133 K168 I169 H175Y131-Y135 HydrophobicContact CE1-CE2 4.25Å; F132-Y135 HydrophobicContact CD1-CD2 4.21Å; F132-Y135 HydrophobicContact CD1-CE2 4.39Å; F132-Y135 PolarHBondContact O-N 2.69Å; E133-Y135 PolarHBondContact O-N 3.38Å; Y135-K168 HydrophobicContact CD1-CB 4.43Å; Y135-K168 HydrophobicContact CD1-CD 3.95Å; Y135-K168 HydrophobicContact CD1-CG 4.04Å; Y135-K168 HydrophobicContact CE1-CD 4.5Å; Y135-K168 HydrophobicContact CE1-CG 4.34Å; Y135-I169 HydrophobicContact CD1-CD1 4.16Å; Y135-I169 HydrophobicContact CD1-CG1 3.35Å; Y135-I169 HydrophobicContact CD2-CD1 4.18Å; Y135-I169 HydrophobicContact CD2-CG1 3.99Å; Y135-I169 HydrophobicContact CE1-CG1 3.68Å; Y135-I169 HydrophobicContact CE2-CG1 4.27Å; Y135-I169 HydrophobicContact CG-CD1 3.82Å; Y135-I169 HydrophobicContact CG-CG1 3.52Å; Y135-H175 PolarHBondContact OH-CE1 2.99Å
136G97.6Very high97.5Very high21 Ų2161.7 Ų61.722%0.21630%0.304CS..SBendtrans167.1175.3-177.700000112.8E133 I138E133-G136 PolarHBondContact O-N 2.88Å; G136-I138 PolarHBondContact O-N 2.96Å
137K98.3Very high97.1Very high131 Ų13168.3 Ų68.357%0.5733%0.325SS*.  trans-72.6120.8-178.1-177.3-172.2168.1-135.90110.5D139 F160 D161K137-D139 IonicContact NZ-OD1 2.7Å; K137-F160 WeakPolarHBondContact O-CA 3.44Å; K137-D161 HydrophobicContact CD-CB 4.45Å; K137-D161 WeakPolarHBondContact CD-OD2 3.3Å; K137-D161 PolarHBondContact O-N 2.92Å
138I98.8Very high96.8Very high18 Ų1875.3 Ų75.39%0.09236%0.358CS..EExtended strand (participates in β ladder)trans-86.2124.7176.8-60171.4000109.8R129 F132 E133 G136 I141 V158 F160R129-I138 HydrophobicContact CG-CD1 4.42Å; F132-I138 HydrophobicContact CB-CD1 3.82Å; E133-I138 HydrophobicContact CB-CD1 4.2Å; G136-I138 PolarHBondContact O-N 2.96Å; I138-I141 HydrophobicContact CD1-CD1 4.33Å; I138-I141 HydrophobicContact CG2-CD1 4.08Å; I138-I141 HydrophobicContact CG2-CG1 3.64Å; I138-V158 HydrophobicContact CD1-CG1 4.09Å; I138-V158 HydrophobicContact CG1-CG1 3.98Å; I138-V158 HydrophobicContact CG2-CG1 3.89Å; I138-F160 HydrophobicContact CG1-CD1 4Å; I138-F160 HydrophobicContact CG1-CE1 3.69Å; I138-F160 HydrophobicContact CG1-CZ 4.36Å
139D98.4Very high96.6Very high85 Ų8578.8 Ų78.846%0.45538%0.382SS..EExtended strand (participates in β ladder)trans-84.9-49.6171.9-78.9-17.1000111.1K137 T159 D161K137-D139 IonicContact NZ-OD1 2.7Å; D139-T159 PolarHBondContact N-O 3.34Å; D139-D161 WeakPolarHBondContact OD2-CA 3.33Å
140T98.3Very high96.3Very high61 Ų6177.4 Ų77.437%0.37439%0.393SS..EExtended strand (participates in β ladder)trans-143.4153.2-178.768.20000113.2T159T140-T159 PolarHBondContact N-O 3.24Å; T140-T159 PolarHBondContact O-N 3.42Å; T140-T159 VanDerWaalsContact OG1-CB 3.29Å; T140-T159 WeakPolarHBondContact OG1-CB 3.41Å; T140-T159 PolarHBondContact OG1-OG1 2.95Å; T140-T159 VanDerWaalsContact OG1-OG1 3.08Å
141I98.6Very high96Very high19 Ų1978.5 Ų78.510%0.09739%0.393CS..EExtended strand (participates in β ladder)trans-130.2132.3171.5-58.7175.3000107.9E125 L128 R129 I138 F157 V158E125-I141 HydrophobicContact CG-CB 3.77Å; E125-I141 HydrophobicContact CG-CD1 3.85Å; E125-I141 HydrophobicContact CG-CG1 4.36Å; E125-I141 HydrophobicContact CG-CG2 3.82Å; L128-I141 HydrophobicContact CB-CD1 4.26Å; L128-I141 HydrophobicContact CB-CG2 4.14Å; L128-I141 HydrophobicContact CD1-CG2 3.7Å; L128-I141 HydrophobicContact CG-CG2 4.48Å; R129-I141 HydrophobicContact CB-CD1 3.63Å; R129-I141 HydrophobicContact CG-CD1 4.34Å; I138-I141 HydrophobicContact CD1-CD1 4.33Å; I138-I141 HydrophobicContact CG2-CD1 4.08Å; I138-I141 HydrophobicContact CG2-CG1 3.64Å; I141-F157 CarbonylContact C-O 3.58Å; I141-F157 WeakPolarHBondContact CA-O 3.16Å; I141-V158 HydrophobicContact CG1-CG1 4.39Å; I141-V158 HydrophobicContact CG1-CG2 4.42Å
142E97.8Very high95.8Very high83 Ų8377.5 Ų77.539%0.38839%0.39SS..EExtended strand (participates in β ladder)trans-129.4105.4-178-69.2170.1-166.100109.5K113 I144 G156 F157K113-E142 IonicContact NZ-OE1 3.1Å; K113-E142 IonicContact NZ-OE2 3.39Å; K113-E142 PolarHBondContact NZ-OE2 2.86Å; E142-I144 HydrophobicContact CB-CD1 4.48Å; E142-G156 CarbonylContact O-C 3.54Å; E142-G156 WeakPolarHBondContact O-CA 3.35Å; E142-F157 HydrophobicContact CB-CB 4.45Å; E142-F157 PolarHBondContact N-O 3.46Å; E142-F157 PolarHBondContact O-N 3.45Å
143I97.6Very high95.6Very high38 Ų3882.9 Ų82.920%0.19541%0.41CS..EExtended strand (participates in β ladder)trans-88.1125170.3-61.9-177.2000108.4T123 L128 K152T123-I143 WeakPolarHBondContact O-CD1 3.4Å; L128-I143 HydrophobicContact CD1-CD1 4.26Å; L128-I143 HydrophobicContact CD1-CG1 4.03Å; I143-K152 HydrophobicContact CG2-CB 4.35Å; I143-K152 HydrophobicContact CG2-CD 3.92Å; I143-K152 HydrophobicContact CG2-CG 3.85Å
144I95Very high95.5Very high43 Ų4378.2 Ų78.222%0.22139%0.393CS..EExtended strand (participates in β ladder)trans-84.6126.4-174-55.1-52.6000110.1E142 R153 F155 F157E142-I144 HydrophobicContact CB-CD1 4.48Å; I144-R153 HydrophobicContact CG2-CG 4.48Å; I144-R153 PolarHBondContact O-N 2.85Å; I144-F155 HydrophobicContact CB-CD2 4.18Å; I144-F155 HydrophobicContact CB-CE1 4.24Å; I144-F155 HydrophobicContact CB-CE2 3.76Å; I144-F155 HydrophobicContact CB-CZ 3.78Å; I144-F155 HydrophobicContact CG1-CD2 3.86Å; I144-F155 HydrophobicContact CG1-CE2 3.43Å; I144-F155 VanDerWaalsContact CG1-CE2 3.43Å; I144-F155 HydrophobicContact CG1-CZ 3.95Å; I144-F155 HydrophobicContact CG2-CE1 4.25Å; I144-F155 HydrophobicContact CG2-CE2 4.11Å; I144-F155 HydrophobicContact CG2-CZ 3.7Å; I144-F155 PolarHBondContact N-O 2.67Å; I144-F157 HydrophobicContact CD1-CD2 4Å; I144-F157 HydrophobicContact CD1-CE2 4.02Å; I144-F157 HydrophobicContact CG1-CD2 4.03Å; I144-F157 HydrophobicContact CG1-CE2 3.82Å
145T93.8Very high95.5Very high69 Ų6973.2 Ų73.242%0.42337%0.369SS..EExtended strand (participates in β ladder)trans-109.7149.9173.561.40000111K151 K152T145-K151 CarbonylContact C-O 3.58Å; T145-K151 WeakPolarHBondContact CA-O 3.43Å; T145-K151 WeakPolarHBondContact CB-O 3.33Å; T145-K152 HydrophobicContact CG2-CG 3.91Å
146D90.4Very high95.4Very high58 Ų5871.1 Ų71.131%0.3136%0.36SS..  trans-64.6135165.1173.5-110.5000109.7Q148 S149 G150 K151 R153D146-Q148 VanDerWaalsContact C-N 3.33Å; D146-Q148 PolarHBondContact O-N 2.95Å; D146-Q148 PolarHBondContact OD1-N 3.36Å; D146-Q148 VanDerWaalsContact OD1-N 3.17Å; D146-S149 WeakPolarHBondContact CB-OG 3.22Å; D146-S149 WeakPolarHBondContact OD1-CB 3.35Å; D146-S149 PolarHBondContact OD1-N 3.28Å; D146-S149 PolarHBondContact OD1-OG 3.22Å; D146-G150 VanDerWaalsContact O-CA 3.23Å; D146-G150 WeakPolarHBondContact O-CA 3.25Å; D146-G150 PolarHBondContact O-N 3.09Å; D146-K151 PolarHBondContact N-O 3.02Å; D146-R153 HydrophobicContact CB-CG 4.32Å
147R90.6Very high95.5Very high235 Ų23571.3 Ų71.389%0.88736%0.355SS*.THydrogen-bonded Turntrans-74.5-25-172.7-71.4-177.2176.9-178.5-2.2113
148Q92.4Very high95.5Very high189 Ų18965.1 Ų65.188%0.88333%0.328SS*.THydrogen-bonded Turntrans-89-48.1-175.5-59.2-175.320.700111.1D146D146-Q148 VanDerWaalsContact C-N 3.33Å; D146-Q148 PolarHBondContact O-N 2.95Å; D146-Q148 PolarHBondContact OD1-N 3.36Å; D146-Q148 VanDerWaalsContact OD1-N 3.17Å
149S93.2Very high95.5Very high73 Ų7365.7 Ų65.751%0.5133%0.333SS..THydrogen-bonded Turntrans-90.2-19.8-176.465.50000113.7D146 K151D146-S149 WeakPolarHBondContact CB-OG 3.22Å; D146-S149 WeakPolarHBondContact OD1-CB 3.35Å; D146-S149 PolarHBondContact OD1-N 3.28Å; D146-S149 PolarHBondContact OD1-OG 3.22Å; S149-K151 PolarHBondContact O-N 2.96Å; S149-K151 PolarHBondContact OG-N 3.47Å
150G91.8Very high95.5Very high51 Ų5161.6 Ų61.653%0.52631%0.311SS..  trans72.3-0.1-17300000114.2D146D146-G150 VanDerWaalsContact O-CA 3.23Å; D146-G150 WeakPolarHBondContact O-CA 3.25Å; D146-G150 PolarHBondContact O-N 3.09Å
151K93.2Very high95.5Very high124 Ų12461.7 Ų61.754%0.53931%0.309SS..  trans-71.5145.8178.9-67.6-172.3174.4-169.20111.1T145 D146 S149T145-K151 CarbonylContact C-O 3.58Å; T145-K151 WeakPolarHBondContact CA-O 3.43Å; T145-K151 WeakPolarHBondContact CB-O 3.33Å; D146-K151 PolarHBondContact N-O 3.02Å; S149-K151 PolarHBondContact O-N 2.96Å; S149-K151 PolarHBondContact OG-N 3.47Å
152K95.4Very high95.5Very high34 Ų3462.7 Ų62.715%0.14832%0.315CS..EExtended strand (participates in β ladder)trans-70141.1174.6-68.1168-171.9168.70110.1E121 T123 E124 I143 T145 G154E121-K152 HydrophobicContact CG-CB 4.44Å; E121-K152 WeakPolarHBondContact O-CD 3.46Å; E121-K152 PolarHBondContact O-NZ 2.79Å; T123-K152 PolarHBondContact O-NZ 2.94Å; E124-K152 IonicContact OE1-NZ 2.68Å; E124-K152 PolarHBondContact OE1-NZ 2.72Å; E124-K152 IonicContact OE2-NZ 3.01Å; E124-K152 PolarHBondContact OE2-NZ 3.26Å; I143-K152 HydrophobicContact CG2-CB 4.35Å; I143-K152 HydrophobicContact CG2-CD 3.92Å; I143-K152 HydrophobicContact CG2-CG 3.85Å; T145-K152 HydrophobicContact CG2-CG 3.91Å; K152-G154 VanDerWaalsContact C-N 3.26Å; K152-G154 PolarHBondContact O-N 3.25Å
153R94.4Very high95.5Very high113 Ų11359.8 Ų59.843%0.42630%0.301SS..EExtended strand (participates in β ladder)trans-86.46.8-178.7-64.2-174.362.9-160.1-5.1113.6I144 D146 F155I144-R153 HydrophobicContact CG2-CG 4.48Å; I144-R153 PolarHBondContact O-N 2.85Å; D146-R153 HydrophobicContact CB-CG 4.32Å; R153-F155 VanDerWaalsContact C-N 3.31Å; R153-F155 HydrophobicContact CB-CD1 3.73Å; R153-F155 HydrophobicContact CB-CE1 3.49Å; R153-F155 VanDerWaalsContact CB-CE1 3.49Å; R153-F155 HydrophobicContact CG-CE1 4.39Å; R153-F155 PolarHBondContact O-N 3.18Å
154G94.8Very high95.5Very high16 Ų1658.7 Ų58.717%0.16530%0.296CS..EExtended strand (participates in β ladder)trans74.716.7-178.800000114.8G118 I119 K152G118-G154 PolarHBondContact N-O 3.26Å; I119-G154 WeakPolarHBondContact CG1-O 3.49Å; I119-G154 PolarHBondContact N-O 3.4Å; K152-G154 VanDerWaalsContact C-N 3.26Å; K152-G154 PolarHBondContact O-N 3.25Å
155F96.9Very high95.7Very high32 Ų3257 Ų5714%0.1429%0.287CS..EExtended strand (participates in β ladder)trans-146.2161.3172.973.6-85.8000112.2F115 V116 I144 R153 F157F115-F155 HydrophobicContact CD2-CD2 4.21Å; F115-F155 HydrophobicContact CE2-CB 3.91Å; F115-F155 AromaticContact CE2-CD2 3.56Å; F115-F155 HydrophobicContact CE2-CD2 3.56Å; F115-F155 HydrophobicContact CE2-CE2 4.29Å; F115-F155 AromaticContact CE2-CG 3.94Å; F115-F155 HydrophobicContact CE2-CG 3.94Å; F115-F155 HydrophobicContact CZ-CB 4.04Å; F115-F155 HydrophobicContact CZ-CD2 4.47Å; F115-F155 HydrophobicContact CZ-CG 4.43Å; V116-F155 CarbonylContact O-C 3.38Å; V116-F155 WeakPolarHBondContact O-CA 3.17Å; V116-F155 WeakPolarHBondContact O-CB 3.29Å; I144-F155 HydrophobicContact CB-CD2 4.18Å; I144-F155 HydrophobicContact CB-CE1 4.24Å; I144-F155 HydrophobicContact CB-CE2 3.76Å; I144-F155 HydrophobicContact CB-CZ 3.78Å; I144-F155 HydrophobicContact CG1-CD2 3.86Å; I144-F155 HydrophobicContact CG1-CE2 3.43Å; I144-F155 VanDerWaalsContact CG1-CE2 3.43Å; I144-F155 HydrophobicContact CG1-CZ 3.95Å; I144-F155 HydrophobicContact CG2-CE1 4.25Å; I144-F155 HydrophobicContact CG2-CE2 4.11Å; I144-F155 HydrophobicContact CG2-CZ 3.7Å; I144-F155 PolarHBondContact N-O 2.67Å; R153-F155 VanDerWaalsContact C-N 3.31Å; R153-F155 HydrophobicContact CB-CD1 3.73Å; R153-F155 HydrophobicContact CB-CE1 3.49Å; R153-F155 VanDerWaalsContact CB-CE1 3.49Å; R153-F155 HydrophobicContact CG-CE1 4.39Å; R153-F155 PolarHBondContact O-N 3.18Å; F155-F157 HydrophobicContact CD2-CE2 4.2Å; F155-F157 AromaticContact CE2-CE2 3.91Å; F155-F157 HydrophobicContact CE2-CE2 3.91Å; F155-F157 HydrophobicContact CE2-CZ 4.24Å
156G96.9Very high95.9Very high0 Ų053.7 Ų53.70%027%0.267CS..EExtended strand (participates in β ladder)trans-154.6-176.2177.300000112.4V116 E142V116-G156 PolarHBondContact N-O 3.26Å; V116-G156 PolarHBondContact O-N 2.96Å; E142-G156 CarbonylContact O-C 3.54Å; E142-G156 WeakPolarHBondContact O-CA 3.35Å
157F98.3Very high96.2Very high26 Ų2651.2 Ų51.211%0.11425%0.254CS..EExtended strand (participates in β ladder)trans-131.1145.5176.9-59.8-89.6000111.3K113 L114 F115 I141 E142 I144 F155 A187 M193K113-F157 HydrophobicContact CD-CB 4.3Å; K113-F157 HydrophobicContact CD-CD1 4.29Å; K113-F157 HydrophobicContact CD-CG 4.46Å; K113-F157 HydrophobicContact CG-CB 4.12Å; K113-F157 HydrophobicContact CG-CD1 4.16Å; L114-F157 CarbonylContact O-C 3.44Å; L114-F157 WeakPolarHBondContact O-CA 3.16Å; F115-F157 HydrophobicContact CB-CD1 4.24Å; F115-F157 HydrophobicContact CB-CE1 4.04Å; F115-F157 HydrophobicContact CD2-CD1 4.47Å; F115-F157 AromaticContact CD2-CE1 3.81Å; F115-F157 HydrophobicContact CD2-CE1 3.81Å; F115-F157 HydrophobicContact CD2-CZ 4.04Å; F115-F157 HydrophobicContact CG-CE1 4.44Å; I141-F157 CarbonylContact C-O 3.58Å; I141-F157 WeakPolarHBondContact CA-O 3.16Å; E142-F157 HydrophobicContact CB-CB 4.45Å; E142-F157 PolarHBondContact N-O 3.46Å; E142-F157 PolarHBondContact O-N 3.45Å; I144-F157 HydrophobicContact CD1-CD2 4Å; I144-F157 HydrophobicContact CD1-CE2 4.02Å; I144-F157 HydrophobicContact CG1-CD2 4.03Å; I144-F157 HydrophobicContact CG1-CE2 3.82Å; F155-F157 HydrophobicContact CD2-CE2 4.2Å; F155-F157 AromaticContact CE2-CE2 3.91Å; F155-F157 HydrophobicContact CE2-CE2 3.91Å; F155-F157 HydrophobicContact CE2-CZ 4.24Å; F157-A187 HydrophobicContact CD1-CB 3.85Å; F157-A187 HydrophobicContact CE1-CB 3.94Å; F157-M193 HydrophobicContact CE1-CE 4.28Å; F157-M193 HydrophobicContact CZ-CE 4.34Å
158V98.8Very high96.6Very high0 Ų042.1 Ų42.10%022%0.221CC..EExtended strand (participates in β ladder)trans-121.2123.8172.2-177.80000107.8K113 L114 V116 L128 F132 I138 I141 F160K113-V158 CarbonylContact C-O 3.5Å; K113-V158 WeakPolarHBondContact CA-O 3.5Å; L114-V158 HydrophobicContact CB-CB 4.41Å; L114-V158 PolarHBondContact N-O 2.75Å; L114-V158 PolarHBondContact O-N 2.97Å; V116-V158 HydrophobicContact CG2-CG2 4.16Å; L128-V158 HydrophobicContact CB-CG2 4.42Å; L128-V158 HydrophobicContact CD1-CG2 4.42Å; F132-V158 HydrophobicContact CB-CG1 4.43Å; F132-V158 HydrophobicContact CD2-CG2 3.76Å; F132-V158 HydrophobicContact CE2-CG2 4.11Å; I138-V158 HydrophobicContact CD1-CG1 4.09Å; I138-V158 HydrophobicContact CG1-CG1 3.98Å; I138-V158 HydrophobicContact CG2-CG1 3.89Å; I141-V158 HydrophobicContact CG1-CG1 4.39Å; I141-V158 HydrophobicContact CG1-CG2 4.42Å; V158-F160 HydrophobicContact CB-CE2 4.24Å; V158-F160 HydrophobicContact CG1-CD2 4.19Å; V158-F160 HydrophobicContact CG1-CE1 4.42Å; V158-F160 HydrophobicContact CG1-CE2 3.66Å; V158-F160 HydrophobicContact CG1-CZ 3.81Å
159T98.6Very high96.8Very high30 Ų3033.1 Ų33.118%0.18418%0.179CC..EExtended strand (participates in β ladder)trans-106.3122.7175.6-46.10000109K112 D139 T140K112-T159 HydrophobicContact CB-CG2 4.45Å; K112-T159 CarbonylContact O-C 3.44Å; K112-T159 WeakPolarHBondContact O-CA 3.45Å; D139-T159 PolarHBondContact N-O 3.34Å; T140-T159 PolarHBondContact N-O 3.24Å; T140-T159 PolarHBondContact O-N 3.42Å; T140-T159 VanDerWaalsContact OG1-CB 3.29Å; T140-T159 WeakPolarHBondContact OG1-CB 3.41Å; T140-T159 PolarHBondContact OG1-OG1 2.95Å; T140-T159 VanDerWaalsContact OG1-OG1 3.08Å
160F98.8Very high96.9Very high0 Ų031 Ų310%016%0.163CC..EExtended strand (participates in β ladder)trans-94.8166.2175.2-65.2-91000111.3K112 L114 F132 K137 I138 V158 D162 P165 V166 I169K112-F160 WeakPolarHBondContact CB-O 3.34Å; K112-F160 PolarHBondContact O-N 3.3Å; L114-F160 HydrophobicContact CB-CE2 4.35Å; L114-F160 HydrophobicContact CD2-CE2 4.49Å; F132-F160 HydrophobicContact CB-CE1 4.44Å; F132-F160 HydrophobicContact CB-CZ 3.93Å; F132-F160 HydrophobicContact CG-CZ 4.43Å; K137-F160 WeakPolarHBondContact O-CA 3.44Å; I138-F160 HydrophobicContact CG1-CD1 4Å; I138-F160 HydrophobicContact CG1-CE1 3.69Å; I138-F160 HydrophobicContact CG1-CZ 4.36Å; V158-F160 HydrophobicContact CB-CE2 4.24Å; V158-F160 HydrophobicContact CG1-CD2 4.19Å; V158-F160 HydrophobicContact CG1-CE1 4.42Å; V158-F160 HydrophobicContact CG1-CE2 3.66Å; V158-F160 HydrophobicContact CG1-CZ 3.81Å; F160-D162 VanDerWaalsContact C-N 3.29Å; F160-D162 WeakPolarHBondContact CB-O 3.28Å; F160-P165 HydrophobicContact CB-CB 4.27Å; F160-P165 HydrophobicContact CB-CG 4.25Å; F160-P165 HydrophobicContact CD1-CB 3.57Å; F160-P165 HydrophobicContact CD1-CG 3.99Å; F160-P165 HydrophobicContact CD2-CB 4.11Å; F160-P165 HydrophobicContact CE1-CB 3.79Å; F160-P165 HydrophobicContact CE2-CB 4.31Å; F160-P165 HydrophobicContact CG-CB 3.72Å; F160-P165 HydrophobicContact CG-CG 4.18Å; F160-P165 HydrophobicContact CZ-CB 4.14Å; F160-V166 HydrophobicContact CD2-CG2 3.8Å; F160-V166 HydrophobicContact CE2-CG2 4.32Å; F160-I169 HydrophobicContact CE2-CD1 3.77Å; F160-I169 HydrophobicContact CZ-CD1 3.5Å
161D98.1Very high97Very high62 Ų6230 Ų3033%0.33215%0.145SC..SBendtrans-77.8-15.417373.9-22000113.3K112 K137 D139K112-D161 WeakPolarHBondContact CE-O 3.4Å; K112-D161 PolarHBondContact NZ-O 2.88Å; K137-D161 HydrophobicContact CD-CB 4.45Å; K137-D161 WeakPolarHBondContact CD-OD2 3.3Å; K137-D161 PolarHBondContact O-N 2.92Å; D139-D161 WeakPolarHBondContact OD2-CA 3.33Å
162D98.4Very high97Very high41 Ų4128.7 Ų28.722%0.21914%0.141CC..SBendtrans-135162.8179.9-17255.8000112.4R82 F160 D164R82-D162 IonicContact CZ-OD1 2.95Å; R82-D162 IonicContact CZ-OD2 3.26Å; R82-D162 VanDerWaalsContact CZ-OD2 3.27Å; R82-D162 IonicContact NH1-OD1 2.78Å; R82-D162 PolarHBondContact NH1-OD1 2.82Å; R82-D162 VanDerWaalsContact NH1-OD1 3.12Å; R82-D162 IonicContact NH1-OD2 2.89Å; R82-D162 PolarHBondContact NH1-OD2 3.17Å; R82-D162 IonicContact NH2-OD1 2.73Å; R82-D162 IonicContact NH2-OD2 3.46Å; R82-D162 PolarHBondContact NH2-OD2 2.7Å; F160-D162 VanDerWaalsContact C-N 3.29Å; F160-D162 WeakPolarHBondContact CB-O 3.28Å; D162-D164 WeakPolarHBondContact OD2-CB 3.45Å; D162-D164 PolarHBondContact OD2-N 2.95Å
163H98Very high96.8Very high21 Ų2131.4 Ų31.410%0.09715%0.153CC..SBendtrans-84.7-24.5178.372.285.8000113.5R82 T110 V111 V166 D167R82-H163 PolarHBondContact NH1-NE2 3.3Å; T110-H163 HydrophobicContact CG2-CB 3.65Å; V111-H163 WeakPolarHBondContact O-CB 3.46Å; H163-V166 WeakPolarHBondContact O-CB 3.46Å; H163-V166 PolarHBondContact O-N 3Å; H163-V166 VanDerWaalsContact O-N 3.13Å; H163-D167 IonicContact CE1-OD2 3.6Å; H163-D167 IonicContact CG-OD2 2.82Å; H163-D167 IonicContact ND1-OD2 2.72Å; H163-D167 PolarHBondContact ND1-OD2 2.83Å; H163-D167 PolarHBondContact O-N 3.08Å
164D98.4Very high96.9Very high16 Ų1630.8 Ų30.89%0.08615%0.151CC..Hα-helixtrans-61.1-38.2-177.1-174.956.3000113.7M79 R82 R95 D162 V166 D167 K168M79-D164 HydrophobicContact CE-CB 3.77Å; M79-D164 WeakPolarHBondContact CE-OD1 3.37Å; R82-D164 VanDerWaalsContact NH2-CB 3.34Å; R95-D164 IonicContact CZ-OD1 3.12Å; R95-D164 IonicContact CZ-OD2 2.72Å; R95-D164 IonicContact NE-OD1 3.66Å; R95-D164 PolarHBondContact NE-OD1 3.05Å; R95-D164 IonicContact NE-OD2 3.68Å; R95-D164 IonicContact NH2-OD1 3.89Å; R95-D164 PolarHBondContact NH2-OD1 3.5Å; R95-D164 IonicContact NH2-OD2 2.67Å; R95-D164 PolarHBondContact NH2-OD2 2.85Å; D162-D164 WeakPolarHBondContact OD2-CB 3.45Å; D162-D164 PolarHBondContact OD2-N 2.95Å; D164-V166 VanDerWaalsContact C-N 3.3Å; D164-V166 PolarHBondContact O-N 2.87Å; D164-D167 PolarHBondContact O-N 2.72Å; D164-K168 VanDerWaalsContact O-CB 3.31Å; D164-K168 WeakPolarHBondContact O-CB 3.2Å; D164-K168 PolarHBondContact O-N 3.26Å
165P98.6Very high97.1Very high6 Ų630.1 Ų30.14%0.03914%0.144CC..Hα-helixtrans-56.7-44.8172.7-26.435.8000111.9F160 K168 I169F160-P165 HydrophobicContact CB-CB 4.27Å; F160-P165 HydrophobicContact CB-CG 4.25Å; F160-P165 HydrophobicContact CD1-CB 3.57Å; F160-P165 HydrophobicContact CD1-CG 3.99Å; F160-P165 HydrophobicContact CD2-CB 4.11Å; F160-P165 HydrophobicContact CE1-CB 3.79Å; F160-P165 HydrophobicContact CE2-CB 4.31Å; F160-P165 HydrophobicContact CG-CB 3.72Å; F160-P165 HydrophobicContact CG-CG 4.18Å; F160-P165 HydrophobicContact CZ-CB 4.14Å; P165-K168 PolarHBondContact O-N 3.22Å; P165-I169 WeakPolarHBondContact O-CB 3.44Å; P165-I169 VanDerWaalsContact O-CD1 3.28Å; P165-I169 WeakPolarHBondContact O-CD1 3.3Å; P165-I169 WeakPolarHBondContact O-CG1 3.06Å; P165-I169 PolarHBondContact O-N 3.3Å
166V98.3Very high97.2Very high0 Ų033.2 Ų33.20%017%0.165CC..Hα-helixtrans-62.7-50.1177.4179.80000110.6V111 L114 F160 H163 D164 K168 I169 V170 K186V111-V166 HydrophobicContact CG2-CG1 3.99Å; L114-V166 HydrophobicContact CB-CG2 4.38Å; L114-V166 HydrophobicContact CD1-CG1 3.96Å; F160-V166 HydrophobicContact CD2-CG2 3.8Å; F160-V166 HydrophobicContact CE2-CG2 4.32Å; H163-V166 WeakPolarHBondContact O-CB 3.46Å; H163-V166 PolarHBondContact O-N 3Å; H163-V166 VanDerWaalsContact O-N 3.13Å; D164-V166 VanDerWaalsContact C-N 3.3Å; D164-V166 PolarHBondContact O-N 2.87Å; V166-K168 PolarHBondContact O-N 2.92Å; V166-I169 PolarHBondContact O-N 2.68Å; V166-V170 HydrophobicContact CG1-CG1 4.36Å; V166-V170 WeakPolarHBondContact O-CG1 3.31Å; V166-V170 WeakPolarHBondContact O-CG2 3.39Å; V166-V170 PolarHBondContact O-N 2.82Å; V166-K186 HydrophobicContact CG1-CG 3.98Å
167D97.1Very high97.2Very high7 Ų733.3 Ų33.34%0.03717%0.166CC..Hα-helixtrans-59.3-34.3178.6-71.7-30.2000111.7R95 H163 D164 L171 K186R95-D167 HydrophobicContact CB-CB 4.13Å; R95-D167 HydrophobicContact CG-CB 4.22Å; H163-D167 IonicContact CE1-OD2 3.6Å; H163-D167 IonicContact CG-OD2 2.82Å; H163-D167 IonicContact ND1-OD2 2.72Å; H163-D167 PolarHBondContact ND1-OD2 2.83Å; H163-D167 PolarHBondContact O-N 3.08Å; D164-D167 PolarHBondContact O-N 2.72Å; D167-L171 WeakPolarHBondContact O-CG 3.33Å; D167-K186 WeakPolarHBondContact OD1-CE 3.06Å; D167-K186 IonicContact OD1-NZ 2.84Å; D167-K186 PolarHBondContact OD1-NZ 2.83Å
168K97.5Very high97.1Very high44 Ų4434.9 Ų34.919%0.19118%0.175CC..Hα-helixtrans-70.2-47177.3-172.9172.5175.2169.70111.7D76 R95 Y135 D164 P165 V166 L171D76-K168 IonicContact OD1-NZ 3.7Å; D76-K168 PolarHBondContact OD1-NZ 2.8Å; D76-K168 IonicContact OD2-NZ 3.74Å; D76-K168 PolarHBondContact OD2-NZ 3.04Å; R95-K168 VanDerWaalsContact CD-CA 3.47Å; Y135-K168 HydrophobicContact CD1-CB 4.43Å; Y135-K168 HydrophobicContact CD1-CD 3.95Å; Y135-K168 HydrophobicContact CD1-CG 4.04Å; Y135-K168 HydrophobicContact CE1-CD 4.5Å; Y135-K168 HydrophobicContact CE1-CG 4.34Å; D164-K168 VanDerWaalsContact O-CB 3.31Å; D164-K168 WeakPolarHBondContact O-CB 3.2Å; D164-K168 PolarHBondContact O-N 3.26Å; P165-K168 PolarHBondContact O-N 3.22Å; V166-K168 PolarHBondContact O-N 2.92Å; K168-L171 WeakPolarHBondContact O-CB 3.17Å; K168-L171 PolarHBondContact O-N 2.72Å
169I97.6Very high97Very high0 Ų038.2 Ų38.20%021%0.209CC..Hα-helixtrans-61.6-50.2-177.3-71.6161.6000109.8L114 F132 Y135 F160 P165 V166 L171 Q172 H175 V184L114-I169 HydrophobicContact CD1-CB 4.38Å; L114-I169 HydrophobicContact CD1-CG2 3.89Å; L114-I169 HydrophobicContact CD2-CD1 3.98Å; L114-I169 HydrophobicContact CD2-CG2 3.77Å; L114-I169 HydrophobicContact CG-CG2 4.49Å; F132-I169 HydrophobicContact CD1-CD1 3.62Å; F132-I169 HydrophobicContact CD1-CG1 4.29Å; F132-I169 HydrophobicContact CE1-CD1 4Å; F132-I169 HydrophobicContact CE1-CG1 4.38Å; F132-I169 HydrophobicContact CE1-CG2 3.94Å; Y135-I169 HydrophobicContact CD1-CD1 4.16Å; Y135-I169 HydrophobicContact CD1-CG1 3.35Å; Y135-I169 HydrophobicContact CD2-CD1 4.18Å; Y135-I169 HydrophobicContact CD2-CG1 3.99Å; Y135-I169 HydrophobicContact CE1-CG1 3.68Å; Y135-I169 HydrophobicContact CE2-CG1 4.27Å; Y135-I169 HydrophobicContact CG-CD1 3.82Å; Y135-I169 HydrophobicContact CG-CG1 3.52Å; F160-I169 HydrophobicContact CE2-CD1 3.77Å; F160-I169 HydrophobicContact CZ-CD1 3.5Å; P165-I169 WeakPolarHBondContact O-CB 3.44Å; P165-I169 VanDerWaalsContact O-CD1 3.28Å; P165-I169 WeakPolarHBondContact O-CD1 3.3Å; P165-I169 WeakPolarHBondContact O-CG1 3.06Å; P165-I169 PolarHBondContact O-N 3.3Å; V166-I169 PolarHBondContact O-N 2.68Å; I169-L171 PolarHBondContact O-N 2.78Å; I169-Q172 PolarHBondContact O-N 3.27Å; I169-H175 PolarHBondContact O-NE2 3.17Å; I169-V184 HydrophobicContact CG2-CB 4.07Å; I169-V184 HydrophobicContact CG2-CG1 4.21Å; I169-V184 HydrophobicContact CG2-CG2 3.68Å
170V95.6Very high96.9Very high28 Ų2837.9 Ų37.917%0.1721%0.206CC..THydrogen-bonded Turntrans-69.1-9-174.3-58.10000114.9L114 V166 Q172 K186L114-V170 HydrophobicContact CD1-CG1 3.76Å; V166-V170 HydrophobicContact CG1-CG1 4.36Å; V166-V170 WeakPolarHBondContact O-CG1 3.31Å; V166-V170 WeakPolarHBondContact O-CG2 3.39Å; V166-V170 PolarHBondContact O-N 2.82Å; V170-Q172 PolarHBondContact O-N 3.18Å; V170-K186 HydrophobicContact CG1-CG 4.18Å; V170-K186 HydrophobicContact CG2-CG 4.41Å
171L93.1Very high96.8Very high30 Ų3042.9 Ų42.916%0.15723%0.232CC..THydrogen-bonded Turntrans-63.3-20.5168.2-63.7176.7000112.2Q19 F20 R95 D167 K168 I169Q19-L171 HydrophobicContact CG-CD2 4.2Å; F20-L171 HydrophobicContact CD1-CB 3.81Å; F20-L171 HydrophobicContact CD1-CD1 3.7Å; F20-L171 HydrophobicContact CD1-CG 4.38Å; F20-L171 HydrophobicContact CE1-CB 3.43Å; F20-L171 VanDerWaalsContact CE1-CB 3.43Å; F20-L171 HydrophobicContact CE1-CD1 4.23Å; F20-L171 HydrophobicContact CE1-CG 4.45Å; F20-L171 HydrophobicContact CZ-CB 4.42Å; R95-L171 HydrophobicContact CB-CD1 4.44Å; D167-L171 WeakPolarHBondContact O-CG 3.33Å; K168-L171 WeakPolarHBondContact O-CB 3.17Å; K168-L171 PolarHBondContact O-N 2.72Å; I169-L171 PolarHBondContact O-N 2.78Å
172Q93.3Very high96.8Very high97 Ų9739.9 Ų39.945%0.45322%0.217SC..SBendtrans-116.4113.5169.4179.7174-37.800108.5I169 V170 Y174 H175 V184I169-Q172 PolarHBondContact O-N 3.27Å; V170-Q172 PolarHBondContact O-N 3.18Å; Q172-Y174 VanDerWaalsContact C-N 3.34Å; Q172-Y174 WeakPolarHBondContact CG-O 3.3Å; Q172-Y174 PolarHBondContact NE2-O 3.31Å; Q172-Y174 PolarHBondContact O-N 3.1Å; Q172-H175 PolarHBondContact O-CD2 3.13Å; Q172-H175 VanDerWaalsContact O-CD2 3.32Å; Q172-H175 PolarHBondContact O-NE2 3.5Å; Q172-V184 VanDerWaalsContact O-CG2 3.31Å; Q172-V184 WeakPolarHBondContact O-CG2 3.46Å
173K92.3Very high96.7Very high91 Ų9139.5 Ų39.540%0.39621%0.214SC..SBendtrans-66.6-33.4-175.3-172.3179.3177.8-1570113.8E183 V184K173-E183 WeakPolarHBondContact CE-OE1 3.42Å; K173-E183 HydrophobicContact CG-CG 4.17Å; K173-E183 IonicContact NZ-OE1 3.99Å; K173-E183 PolarHBondContact NZ-OE1 2.94Å; K173-E183 IonicContact NZ-OE2 2.95Å; K173-V184 PolarHBondContact O-N 3.49Å
174Y96.6Very high96.7Very high100 Ų10038.7 Ų38.739%0.39221%0.21SC..EExtended strand (participates in β ladder)trans-119.8131.9-172.2-63.4-69.3000112.1Q172 A182 E183Q172-Y174 VanDerWaalsContact C-N 3.34Å; Q172-Y174 WeakPolarHBondContact CG-O 3.3Å; Q172-Y174 PolarHBondContact NE2-O 3.31Å; Q172-Y174 PolarHBondContact O-N 3.1Å; Y174-A182 CarbonylContact C-O 3.47Å; Y174-A182 WeakPolarHBondContact CA-O 3.4Å; Y174-E183 HydrophobicContact CD1-CB 4.1Å; Y174-E183 HydrophobicContact CD1-CG 4.39Å; Y174-E183 HydrophobicContact CE1-CB 3.92Å; Y174-E183 HydrophobicContact CE1-CG 4Å; Y174-E183 WeakPolarHBondContact CE1-OE2 3.31Å; Y174-E183 PolarHBondContact OH-OE2 3.49Å
175H98.1Very high96.5Very high2 Ų243.2 Ų43.21%0.00923%0.226CC..EExtended strand (participates in β ladder)trans-129.8136.2-177.7-70.2-102.8000110.2Y131 Y135 I169 Q172 I177 A182 V184Y131-H175 HydrophobicContact CE1-CB 3.79Å; Y131-H175 AromaticContact CE1-CG 3.89Å; Y131-H175 AromaticContact CE1-ND1 3.42Å; Y131-H175 WeakPolarHBondContact CE1-ND1 3.33Å; Y131-H175 AromaticContact CZ-ND1 3.5Å; Y131-H175 PolarHBondContact OH-ND1 2.96Å; Y135-H175 PolarHBondContact OH-CE1 2.99Å; I169-H175 PolarHBondContact O-NE2 3.17Å; Q172-H175 PolarHBondContact O-CD2 3.13Å; Q172-H175 VanDerWaalsContact O-CD2 3.32Å; Q172-H175 PolarHBondContact O-NE2 3.5Å; H175-I177 HydrophobicContact CB-CD1 4.19Å; H175-I177 HydrophobicContact CB-CG1 4.14Å; H175-I177 PolarHBondContact O-N 3.41Å; H175-A182 PolarHBondContact N-O 3.45Å; H175-A182 WeakPolarHBondContact O-CA 3.18Å; H175-A182 WeakPolarHBondContact O-CB 3.37Å; H175-A182 PolarHBondContact O-N 2.97Å; H175-V184 VanDerWaalsContact CD2-CG2 3.42Å; H175-V184 WeakPolarHBondContact CD2-CG2 3.06Å
176T97.9Very high96.3Very high96 Ų9644.1 Ų44.159%0.58923%0.229SC*.EExtended strand (participates in β ladder)trans-85.4110.5174.8-53.90000109.9Y131 H180Y131-T176 WeakPolarHBondContact CE2-O 3.13Å; T176-H180 CarbonylContact C-O 3.57Å; T176-H180 VanDerWaalsContact CA-O 3.3Å; T176-H180 WeakPolarHBondContact CA-O 3.41Å
177I97.7Very high96.1Very high2 Ų244.6 Ų44.61%0.0123%0.233CC..EExtended strand (participates in β ladder)trans-129123.2-176.9-52.3177.8000108.6V116 L128 Y131 F132 H175 G179 H180 A182V116-I177 HydrophobicContact CG1-CD1 4.07Å; L128-I177 HydrophobicContact CD2-CD1 4.43Å; L128-I177 HydrophobicContact CD2-CG2 3.9Å; Y131-I177 HydrophobicContact CD1-CD1 3.64Å; Y131-I177 HydrophobicContact CD1-CG1 3.71Å; Y131-I177 HydrophobicContact CD2-CG1 4.19Å; Y131-I177 HydrophobicContact CE1-CD1 3.96Å; Y131-I177 HydrophobicContact CE1-CG1 3.93Å; Y131-I177 HydrophobicContact CE2-CG1 4.39Å; Y131-I177 HydrophobicContact CG-CD1 4.2Å; Y131-I177 HydrophobicContact CG-CG1 3.86Å; F132-I177 HydrophobicContact CE1-CD1 4.42Å; F132-I177 HydrophobicContact CE2-CD1 3.54Å; F132-I177 HydrophobicContact CZ-CD1 3.46Å; F132-I177 VanDerWaalsContact CZ-CD1 3.46Å; H175-I177 HydrophobicContact CB-CD1 4.19Å; H175-I177 HydrophobicContact CB-CG1 4.14Å; H175-I177 PolarHBondContact O-N 3.41Å; I177-G179 PolarHBondContact O-N 2.78Å; I177-H180 PolarHBondContact N-O 3.48Å; I177-H180 PolarHBondContact O-N 3.48Å; I177-A182 HydrophobicContact CB-CB 4.42Å; I177-A182 HydrophobicContact CD1-CB 3.96Å; I177-A182 HydrophobicContact CG1-CB 4.21Å
178N96.9Very high95.6Very high59 Ų5945.5 Ų45.532%0.31624%0.238SC..THydrogen-bonded Turntrans51.437.3-174.8-172.235.6000113D122 T123 H127 H180D122-N178 PolarHBondContact OD2-ND2 3.02Å; D122-N178 VanDerWaalsContact OD2-ND2 3.08Å; T123-N178 PolarHBondContact OG1-ND2 2.93Å; H127-N178 HydrophobicContact CB-CB 4.15Å; N178-H180 PolarHBondContact O-CD2 3.33Å; N178-H180 VanDerWaalsContact O-CD2 3.26Å; N178-H180 PolarHBondContact O-N 2.91Å; N178-H180 PolarHBondContact O-NE2 3.16Å
179G96.4Very high94.9Very high70 Ų7046 Ų4672%0.72225%0.247SC*.THydrogen-bonded Turntrans75.5-0.2-177.900000115.4I177I177-G179 PolarHBondContact O-N 2.78Å
180H96.4Very high93.9Very high24 Ų2456.4 Ų56.411%0.11129%0.286CS..EExtended strand (participates in β ladder)trans-99.3144.8177.2-53.8-58.1000111.2K120 D122 T176 I177 N178 A182K120-H180 VanDerWaalsContact CD-CE1 3.4Å; K120-H180 WeakPolarHBondContact CD-CE1 3.36Å; K120-H180 WeakPolarHBondContact CD-ND1 3.5Å; K120-H180 VanDerWaalsContact CE-ND1 3.32Å; K120-H180 WeakPolarHBondContact CE-ND1 3.3Å; D122-H180 VanDerWaalsContact CG-NE2 3.31Å; D122-H180 IonicContact OD1-CD2 2.76Å; D122-H180 IonicContact OD1-CE1 3.56Å; D122-H180 IonicContact OD1-NE2 2.92Å; D122-H180 PolarHBondContact OD1-NE2 3.24Å; D122-H180 IonicContact OD2-CE1 3.68Å; D122-H180 IonicContact OD2-NE2 2.96Å; D122-H180 PolarHBondContact OD2-NE2 3.23Å; T176-H180 CarbonylContact C-O 3.57Å; T176-H180 VanDerWaalsContact CA-O 3.3Å; T176-H180 WeakPolarHBondContact CA-O 3.41Å; I177-H180 PolarHBondContact N-O 3.48Å; I177-H180 PolarHBondContact O-N 3.48Å; N178-H180 PolarHBondContact O-CD2 3.33Å; N178-H180 VanDerWaalsContact O-CD2 3.26Å; N178-H180 PolarHBondContact O-N 2.91Å; N178-H180 PolarHBondContact O-NE2 3.16Å; H180-A182 PolarHBondContact O-N 3.23Å; H180-A182 VanDerWaalsContact O-N 3.11Å
181N96.8Very high93Very high104 Ų10461.4 Ų61.456%0.55631%0.308SS*.EExtended strand (participates in β ladder)trans-82.484.6173.8-170.644000109.5
182A97.9Very high92.4Very high0 Ų063.5 Ų63.50%032%0.317CS..EExtended strand (participates in β ladder)trans-75.8141.2-178.500000111.1V116 G117 I119 Y174 H175 I177 H180V116-A182 HydrophobicContact CG1-CB 4.1Å; G117-A182 CarbonylContact O-C 3.5Å; G117-A182 WeakPolarHBondContact O-CA 3.47Å; G117-A182 WeakPolarHBondContact O-CB 3.13Å; I119-A182 HydrophobicContact CG2-CB 3.65Å; Y174-A182 CarbonylContact C-O 3.47Å; Y174-A182 WeakPolarHBondContact CA-O 3.4Å; H175-A182 PolarHBondContact N-O 3.45Å; H175-A182 WeakPolarHBondContact O-CA 3.18Å; H175-A182 WeakPolarHBondContact O-CB 3.37Å; H175-A182 PolarHBondContact O-N 2.97Å; I177-A182 HydrophobicContact CB-CB 4.42Å; I177-A182 HydrophobicContact CD1-CB 3.96Å; I177-A182 HydrophobicContact CG1-CB 4.21Å; H180-A182 PolarHBondContact O-N 3.23Å; H180-A182 VanDerWaalsContact O-N 3.11Å
183E96.7Very high91.5Very high33 Ų3362.3 Ų62.315%0.15431%0.312CS..EExtended strand (participates in β ladder)trans-99.4132.8172.1-177.616815800110.1G117 K173 Y174 R185G117-E183 PolarHBondContact N-O 3.38Å; G117-E183 PolarHBondContact O-N 2.89Å; K173-E183 WeakPolarHBondContact CE-OE1 3.42Å; K173-E183 HydrophobicContact CG-CG 4.17Å; K173-E183 IonicContact NZ-OE1 3.99Å; K173-E183 PolarHBondContact NZ-OE1 2.94Å; K173-E183 IonicContact NZ-OE2 2.95Å; Y174-E183 HydrophobicContact CD1-CB 4.1Å; Y174-E183 HydrophobicContact CD1-CG 4.39Å; Y174-E183 HydrophobicContact CE1-CB 3.92Å; Y174-E183 HydrophobicContact CE1-CG 4Å; Y174-E183 WeakPolarHBondContact CE1-OE2 3.31Å; Y174-E183 PolarHBondContact OH-OE2 3.49Å; E183-R185 IonicContact OE1-CZ 2.87Å; E183-R185 IonicContact OE1-NE 3.91Å; E183-R185 PolarHBondContact OE1-NE 3.5Å; E183-R185 IonicContact OE1-NH2 2.69Å; E183-R185 PolarHBondContact OE1-NH2 3.33Å
184V96.6Very high90.7Very high4 Ų463 Ų632%0.02432%0.317CS..EExtended strand (participates in β ladder)trans-114.7139.4179.3-58.60000111.7L114 F115 V116 F132 I169 Q172 K173 H175L114-V184 HydrophobicContact CD1-CB 4.19Å; L114-V184 HydrophobicContact CD2-CB 4.43Å; L114-V184 HydrophobicContact CD2-CG1 4.28Å; L114-V184 HydrophobicContact CG-CB 4.46Å; F115-V184 VanDerWaalsContact O-CA 3.31Å; F115-V184 WeakPolarHBondContact O-CA 3.21Å; V116-V184 HydrophobicContact CG1-CG1 4.41Å; V116-V184 HydrophobicContact CG2-CG1 4.43Å; F132-V184 HydrophobicContact CE1-CG1 4.45Å; F132-V184 HydrophobicContact CZ-CG1 4.01Å; I169-V184 HydrophobicContact CG2-CB 4.07Å; I169-V184 HydrophobicContact CG2-CG1 4.21Å; I169-V184 HydrophobicContact CG2-CG2 3.68Å; Q172-V184 VanDerWaalsContact O-CG2 3.31Å; Q172-V184 WeakPolarHBondContact O-CG2 3.46Å; K173-V184 PolarHBondContact O-N 3.49Å; H175-V184 VanDerWaalsContact CD2-CG2 3.42Å; H175-V184 WeakPolarHBondContact CD2-CG2 3.06Å
185R94Very high89.7Confident110 Ų11063 Ų6342%0.41532%0.321SS..EExtended strand (participates in β ladder)trans-143.2159.8175.2-62.1-173-172.6174.87.9110.3L114 F115 E183 A187L114-R185 WeakPolarHBondContact CD1-O 3.2Å; F115-R185 HydrophobicContact CD1-CB 4.33Å; F115-R185 PolarHBondContact N-O 3.06Å; F115-R185 PolarHBondContact O-N 3Å; F115-R185 VanDerWaalsContact O-N 3.08Å; E183-R185 IonicContact OE1-CZ 2.87Å; E183-R185 IonicContact OE1-NE 3.91Å; E183-R185 PolarHBondContact OE1-NE 3.5Å; E183-R185 IonicContact OE1-NH2 2.69Å; E183-R185 PolarHBondContact OE1-NH2 3.33Å; R185-A187 PolarHBondContact O-N 3.42Å
186K95.1Very high88.5Confident26 Ų2665 Ų6511%0.11333%0.331CS..EExtended strand (participates in β ladder)trans-60.1129.3166.3-68.7-172.6172.8-171.60108.5A107 V109 V111 V166 D167 V170 L188A107-K186 PolarHBondContact O-NZ 3.07Å; V109-K186 WeakPolarHBondContact O-CD 3.49Å; V109-K186 PolarHBondContact O-NZ 3.22Å; V111-K186 HydrophobicContact CG2-CB 3.79Å; V111-K186 HydrophobicContact CG2-CD 4.36Å; V111-K186 HydrophobicContact CG2-CG 4.07Å; V166-K186 HydrophobicContact CG1-CG 3.98Å; D167-K186 WeakPolarHBondContact OD1-CE 3.06Å; D167-K186 IonicContact OD1-NZ 2.84Å; D167-K186 PolarHBondContact OD1-NZ 2.83Å; V170-K186 HydrophobicContact CG1-CG 4.18Å; V170-K186 HydrophobicContact CG2-CG 4.41Å; K186-L188 PolarHBondContact O-N 3Å
187A93.4Very high87.2Confident10 Ų1063.4 Ų63.48%0.08332%0.319CS..PPolyproline II helixtrans-73117.9178.900000109.7K113 F115 F157 R185K113-A187 HydrophobicContact CB-CB 3.85Å; K113-A187 HydrophobicContact CD-CB 4.35Å; K113-A187 HydrophobicContact CG-CB 3.73Å; K113-A187 WeakPolarHBondContact O-CB 3.25Å; K113-A187 PolarHBondContact O-N 3.13Å; F115-A187 HydrophobicContact CB-CB 4.44Å; F157-A187 HydrophobicContact CD1-CB 3.85Å; F157-A187 HydrophobicContact CE1-CB 3.94Å; R185-A187 PolarHBondContact O-N 3.42Å
188L87.5Confident86Confident25 Ų2568.7 Ų68.713%0.13134%0.343CS..PPolyproline II helixtrans-87.9154.9174.1-60-176.8000110.4K186 E192 M193 D196K186-L188 PolarHBondContact O-N 3Å; L188-E192 HydrophobicContact CB-CB 3.81Å; L188-E192 HydrophobicContact CD1-CB 4.39Å; L188-E192 HydrophobicContact CD2-CB 4.49Å; L188-E192 HydrophobicContact CG-CB 4.45Å; L188-M193 HydrophobicContact CB-CG 3.73Å; L188-M193 WeakPolarHBondContact O-CE 3.45Å; L188-D196 HydrophobicContact CD1-CB 4.12Å
189S81.9Confident84.7Confident56 Ų5668.7 Ų68.739%0.39235%0.345SS..PPolyproline II helixtrans-64.2161.4166.868.70000110.3Q191 E192 M193S189-Q191 PolarHBondContact O-N 3.44Å; S189-E192 WeakPolarHBondContact CB-OE2 3.27Å; S189-E192 PolarHBondContact N-OE2 3.44Å; S189-E192 PolarHBondContact O-N 3.24Å; S189-E192 VanDerWaalsContact O-N 3.17Å; S189-E192 WeakPolarHBondContact OG-CB 3.41Å; S189-E192 VanDerWaalsContact OG-CD 3.3Å; S189-E192 VanDerWaalsContact OG-CG 3.3Å; S189-E192 WeakPolarHBondContact OG-CG 3.44Å; S189-E192 PolarHBondContact OG-N 2.87Å; S189-E192 PolarHBondContact OG-OE2 2.97Å; S189-M193 WeakPolarHBondContact O-CG 3.3Å; S189-M193 PolarHBondContact O-N 2.94Å
190R77.1Confident83.3Confident217 Ų21767.3 Ų67.382%0.81933%0.327SS*.Hα-helixtrans-55.8-35.7177.7-72.2-175.4177.5-161.9-2.7113Q194R190-Q194 PolarHBondContact O-N 2.84Å; R190-Q194 VanDerWaalsContact O-N 3.1Å
191Q77.5Confident81.8Confident134 Ų13470.5 Ų70.563%0.62634%0.344SS*.Hα-helixtrans-69.5-49178-175.3-179.4-15.300110.8S189 M193 Q194 E195S189-Q191 PolarHBondContact O-N 3.44Å; Q191-M193 VanDerWaalsContact C-N 3.28Å; Q191-M193 PolarHBondContact O-N 3.29Å; Q191-Q194 WeakPolarHBondContact O-CB 3.43Å; Q191-Q194 PolarHBondContact O-N 3.25Å; Q191-E195 PolarHBondContact NE2-OE1 3.31Å; Q191-E195 VanDerWaalsContact NE2-OE1 3.11Å; Q191-E195 WeakPolarHBondContact O-CG 3.38Å; Q191-E195 PolarHBondContact O-N 3Å
192E79.3Confident80.2Confident73 Ų7371.1 Ų71.134%0.34135%0.346SS..Hα-helixtrans-61.9-35.1176.7-70.7163.3137.100112L188 S189 D196L188-E192 HydrophobicContact CB-CB 3.81Å; L188-E192 HydrophobicContact CD1-CB 4.39Å; L188-E192 HydrophobicContact CD2-CB 4.49Å; L188-E192 HydrophobicContact CG-CB 4.45Å; S189-E192 WeakPolarHBondContact CB-OE2 3.27Å; S189-E192 PolarHBondContact N-OE2 3.44Å; S189-E192 PolarHBondContact O-N 3.24Å; S189-E192 VanDerWaalsContact O-N 3.17Å; S189-E192 WeakPolarHBondContact OG-CB 3.41Å; S189-E192 VanDerWaalsContact OG-CD 3.3Å; S189-E192 VanDerWaalsContact OG-CG 3.3Å; S189-E192 WeakPolarHBondContact OG-CG 3.44Å; S189-E192 PolarHBondContact OG-N 2.87Å; S189-E192 PolarHBondContact OG-OE2 2.97Å; E192-D196 VanDerWaalsContact O-CB 3.27Å; E192-D196 WeakPolarHBondContact O-CB 3.2Å; E192-D196 PolarHBondContact O-N 2.96Å
193M76.3Confident78.5Confident73 Ų7377.8 Ų77.836%0.3638%0.378SS..Hα-helixtrans-64.7-39.6172.5-72.5-173.7-175.600112.2F157 L188 S189 Q191 D196 L197F157-M193 HydrophobicContact CE1-CE 4.28Å; F157-M193 HydrophobicContact CZ-CE 4.34Å; L188-M193 HydrophobicContact CB-CG 3.73Å; L188-M193 WeakPolarHBondContact O-CE 3.45Å; S189-M193 WeakPolarHBondContact O-CG 3.3Å; S189-M193 PolarHBondContact O-N 2.94Å; Q191-M193 VanDerWaalsContact C-N 3.28Å; Q191-M193 PolarHBondContact O-N 3.29Å; M193-D196 PolarHBondContact O-N 3.12Å; M193-L197 VanDerWaalsContact O-CB 3.3Å; M193-L197 WeakPolarHBondContact O-CB 3.18Å; M193-L197 PolarHBondContact O-N 2.94Å
194Q73.9Confident76.5Confident106 Ų10680.3 Ų80.350%0.49540%0.395SS..Hα-helixtrans-67.8-40179.1-174.761.36600111.1R190 Q191 E198R190-Q194 PolarHBondContact O-N 2.84Å; R190-Q194 VanDerWaalsContact O-N 3.1Å; Q191-Q194 WeakPolarHBondContact O-CB 3.43Å; Q191-Q194 PolarHBondContact O-N 3.25Å; Q194-E198 WeakPolarHBondContact O-CB 3.46Å; Q194-E198 PolarHBondContact O-N 3.4Å
195E75.4Confident74.3Confident100 Ų10082.5 Ų82.547%0.46741%0.414SS..Hα-helixtrans-66.5-43.7174.6-68.9169.9-169.500111.3Q191 L197 E198 V199Q191-E195 PolarHBondContact NE2-OE1 3.31Å; Q191-E195 VanDerWaalsContact NE2-OE1 3.11Å; Q191-E195 WeakPolarHBondContact O-CG 3.38Å; Q191-E195 PolarHBondContact O-N 3Å; E195-L197 VanDerWaalsContact C-N 3.35Å; E195-L197 PolarHBondContact O-N 3.12Å; E195-E198 PolarHBondContact O-N 3.48Å; E195-V199 WeakPolarHBondContact O-CG2 3.35Å; E195-V199 PolarHBondContact O-N 3.44Å
196D72.8Confident72.2Confident42 Ų4280.4 Ų80.423%0.22542%0.415CS..Hα-helixtrans-62.3-41176.3-171.254.1000111.8P105 L188 E192 M193 V199 A200P105-D196 HydrophobicContact CB-CB 4.22Å; P105-D196 VanDerWaalsContact CB-OD1 3.25Å; P105-D196 WeakPolarHBondContact CB-OD1 3.31Å; P105-D196 WeakPolarHBondContact CD-OD1 3.44Å; P105-D196 WeakPolarHBondContact CG-OD1 3.42Å; L188-D196 HydrophobicContact CD1-CB 4.12Å; E192-D196 VanDerWaalsContact O-CB 3.27Å; E192-D196 WeakPolarHBondContact O-CB 3.2Å; E192-D196 PolarHBondContact O-N 2.96Å; M193-D196 PolarHBondContact O-N 3.12Å; D196-V199 PolarHBondContact O-N 2.96Å; D196-A200 WeakPolarHBondContact O-CB 3.16Å; D196-A200 PolarHBondContact O-N 3.16Å
197L70.8Confident70.1Confident63 Ų6382.9 Ų82.933%0.3343%0.432SS..Hα-helixtrans-67.3-38.4176-172.766.1000112M193 E195 A200 I201 I248M193-L197 VanDerWaalsContact O-CB 3.3Å; M193-L197 WeakPolarHBondContact O-CB 3.18Å; M193-L197 PolarHBondContact O-N 2.94Å; E195-L197 VanDerWaalsContact C-N 3.35Å; E195-L197 PolarHBondContact O-N 3.12Å; L197-A200 PolarHBondContact O-N 2.88Å; L197-I201 HydrophobicContact CG-CD1 4.12Å; L197-I201 WeakPolarHBondContact O-CD1 3.47Å; L197-I201 VanDerWaalsContact O-CG1 3.24Å; L197-I201 WeakPolarHBondContact O-CG1 3.44Å; L197-I201 PolarHBondContact O-N 3.48Å; L197-I248 HydrophobicContact CD1-CD1 4.09Å; L197-I248 HydrophobicContact CD2-CG1 4.46Å
198E72.6Confident68Low114 Ų11488.8 Ų88.853%0.53346%0.459SS..Hα-helixtrans-64.3-41.5175.7-170.5172.1-176.400111.3Q194 E195 I201 L202Q194-E198 WeakPolarHBondContact O-CB 3.46Å; Q194-E198 PolarHBondContact O-N 3.4Å; E195-E198 PolarHBondContact O-N 3.48Å; E198-I201 PolarHBondContact O-N 2.89Å; E198-L202 HydrophobicContact CG-CD1 4.43Å; E198-L202 VanDerWaalsContact O-CG 3.28Å; E198-L202 WeakPolarHBondContact O-CG 3.03Å; E198-L202 PolarHBondContact O-N 2.64Å; E198-L202 VanDerWaalsContact O-N 3.14Å
199V69.5Low66.1Low59 Ų5994.8 Ų94.836%0.35849%0.486SS..Hα-helixtrans-63.4-45.8173.8173.40000111.3P105 E195 D196 I201 L202 E203P105-V199 HydrophobicContact CG-CG1 4.45Å; E195-V199 WeakPolarHBondContact O-CG2 3.35Å; E195-V199 PolarHBondContact O-N 3.44Å; D196-V199 PolarHBondContact O-N 2.96Å; V199-I201 VanDerWaalsContact C-N 3.34Å; V199-I201 PolarHBondContact O-N 3.43Å; V199-L202 PolarHBondContact O-N 3.42Å; V199-L202 VanDerWaalsContact O-N 3.15Å; V199-E203 HydrophobicContact CG1-CG 4.48Å; V199-E203 PolarHBondContact O-N 2.94Å
200A67.9Low64.4Low40 Ų4099.2 Ų99.233%0.33150%0.501SS..Hα-helixtrans-60.7-42.2179.200000112.1D196 L197 L202 E203 V204D196-A200 WeakPolarHBondContact O-CB 3.16Å; D196-A200 PolarHBondContact O-N 3.16Å; L197-A200 PolarHBondContact O-N 2.88Å; A200-L202 VanDerWaalsContact C-N 3.31Å; A200-L202 PolarHBondContact O-N 3.45Å; A200-E203 PolarHBondContact O-N 2.8Å; A200-V204 VanDerWaalsContact O-CG2 3.31Å; A200-V204 WeakPolarHBondContact O-CG2 3.14Å; A200-V204 PolarHBondContact O-N 3.05Å; A200-V204 VanDerWaalsContact O-N 3.15Å
201I65.8Low63Low92 Ų9295.6 Ų95.647%0.47249%0.493SS..Hα-helixtrans-61.5-41.6176-69.4164.6000110.9L197 E198 V199 V204 A205L197-I201 HydrophobicContact CG-CD1 4.12Å; L197-I201 WeakPolarHBondContact O-CD1 3.47Å; L197-I201 VanDerWaalsContact O-CG1 3.24Å; L197-I201 WeakPolarHBondContact O-CG1 3.44Å; L197-I201 PolarHBondContact O-N 3.48Å; E198-I201 PolarHBondContact O-N 2.89Å; V199-I201 VanDerWaalsContact C-N 3.34Å; V199-I201 PolarHBondContact O-N 3.43Å; I201-V204 PolarHBondContact O-N 3.04Å; I201-A205 WeakPolarHBondContact O-CB 3.34Å; I201-A205 PolarHBondContact O-N 3.45Å
202L63Low61.6Low116 Ų11696.8 Ų96.861%0.60750%0.499SS*.Hα-helixtrans-70.8-27.5179.2-69170.1000113.5E198 V199 A200 P206E198-L202 HydrophobicContact CG-CD1 4.43Å; E198-L202 VanDerWaalsContact O-CG 3.28Å; E198-L202 WeakPolarHBondContact O-CG 3.03Å; E198-L202 PolarHBondContact O-N 2.64Å; E198-L202 VanDerWaalsContact O-N 3.14Å; V199-L202 PolarHBondContact O-N 3.42Å; V199-L202 VanDerWaalsContact O-N 3.15Å; A200-L202 VanDerWaalsContact C-N 3.31Å; A200-L202 PolarHBondContact O-N 3.45Å; L202-P206 WeakPolarHBondContact O-CD 3.46Å
203E60.8Low60.1Low141 Ų141101 Ų10166%0.65952%0.519SS*.Hα-helixtrans-76.4-32.9174.5-75.1-171.4163.800112.8V199 A200 P206V199-E203 HydrophobicContact CG1-CG 4.48Å; V199-E203 PolarHBondContact O-N 2.94Å; A200-E203 PolarHBondContact O-N 2.8Å; E203-P206 WeakPolarHBondContact O-CD 3.05Å
204V54.9Low58.4Low85 Ų85104.6 Ų104.652%0.51554%0.539SS..Hα-helixtrans-84.7-31.1-178.7-176.30000112.2A200 I201 V207 M208A200-V204 VanDerWaalsContact O-CG2 3.31Å; A200-V204 WeakPolarHBondContact O-CG2 3.14Å; A200-V204 PolarHBondContact O-N 3.05Å; A200-V204 VanDerWaalsContact O-N 3.15Å; I201-V204 PolarHBondContact O-N 3.04Å; V204-V207 PolarHBondContact O-N 3.19Å; V204-V207 VanDerWaalsContact O-N 3.13Å; V204-M208 PolarHBondContact O-N 2.88Å
205A50.3Low56.8Low51 Ų51107 Ų10742%0.42155%0.552SS.*Hα-helixtrans-53.1-45.217900000115.2I201 V207 M208I201-A205 WeakPolarHBondContact O-CB 3.34Å; I201-A205 PolarHBondContact O-N 3.45Å; A205-V207 VanDerWaalsContact C-N 3.34Å; A205-V207 PolarHBondContact O-N 3.25Å; A205-M208 PolarHBondContact O-N 3.1Å
206P49.6Very low55.6Low66 Ų66107.5 Ų107.543%0.42956%0.562SS.*Hα-helixtrans-74.5-20.2178.627.9-34.4000113.8L202 E203 M208 E209 E210L202-P206 WeakPolarHBondContact O-CD 3.46Å; E203-P206 WeakPolarHBondContact O-CD 3.05Å; P206-M208 VanDerWaalsContact C-N 3.32Å; P206-E209 PolarHBondContact O-N 3.11Å; P206-E210 PolarHBondContact O-N 3.23Å
207V50.9Low54.4Low78 Ų78112.1 Ų112.147%0.47359%0.592SS.*Hα-helixtrans-69.7-34.3176.7-174.90000110.6V204 A205 E211V204-V207 PolarHBondContact O-N 3.19Å; V204-V207 VanDerWaalsContact O-N 3.13Å; A205-V207 VanDerWaalsContact C-N 3.34Å; A205-V207 PolarHBondContact O-N 3.25Å; V207-E211 PolarHBondContact O-N 2.97Å
208M49.3Very low53.1Low133 Ų133117.5 Ų117.566%0.65562%0.615SS**Hα-helixtrans-73.8-28.9176.3-68.1-172.965.700113.4V204 A205 P206V204-M208 PolarHBondContact O-N 2.88Å; A205-M208 PolarHBondContact O-N 3.1Å; P206-M208 VanDerWaalsContact C-N 3.32Å
209E47.9Very low51.4Low151 Ų151119.4 Ų119.471%0.70663%0.629SS**Hα-helixtrans-75.5-32176.7-73-171.9164.200112.3P206P206-E209 PolarHBondContact O-N 3.11Å
210E46.5Very low49.9Very low150 Ų150125.1 Ų125.170%0.70166%0.656SS**Hα-helixtrans-77.9-32.8176.7-70.6-165.2166.200113.3P206 E213 D214P206-E210 PolarHBondContact O-N 3.23Å; E210-E213 PolarHBondContact O-N 3.07Å; E210-D214 PolarHBondContact O-N 3Å
211E47.6Very low48.5Very low141 Ų141130.2 Ų130.266%0.65968%0.678SS**Hα-helixtrans-74.3-22.2177.7-72.1-167.1168.800113.9V207V207-E211 PolarHBondContact O-N 2.97Å
212E48.5Very low47Very low158 Ų158134.3 Ų134.374%0.73870%0.698SS**Hα-helixtrans-75.4-29.6171.7-85.5-164.5155.700112.9
213E46.8Very low45.7Very low162 Ų162133.5 Ų133.576%0.75771%0.707SS**Hα-helixtrans-78.8-24179.1-76.1-164.515500113.6E210E210-E213 PolarHBondContact O-N 3.07Å
214D40.5Very low44.8Very low148 Ų148132.9 Ų132.979%0.79171%0.713SS**THydrogen-bonded Turntrans-860.4178.3-96-16.7000114.3E210 V216E210-D214 PolarHBondContact O-N 3Å; D214-V216 VanDerWaalsContact C-N 3.3Å; D214-V216 PolarHBondContact O-N 3.35Å
215M41.4Very low44.1Very low156 Ų156140 Ų14077%0.76873%0.731SS**SBendtrans-91.627.5179.8-138.1-166.7-44.100115
216V49.9Very low43.2Very low112 Ų112144.5 Ų144.568%0.67975%0.753SS**  trans-139.7104.5166.9-90.50000104.7D214D214-V216 VanDerWaalsContact C-N 3.3Å; D214-V216 PolarHBondContact O-N 3.35Å
217V46.7Very low42.4Very low139 Ų139144.5 Ų144.584%0.84277%0.765SS**SBend-169.6155.270.1-158.30000107.7
218E44Very low41.9Very low175 Ų175145.1 Ų145.182%0.81878%0.778SS**SBendtrans90.478.9173-54-169.1170.500116.3
219D38Very low41.3Very low155 Ų155145.4 Ų145.483%0.82979%0.788SS**  -173.971.4123.4-92.5-22.7000110.7D221D219-D221 VanDerWaalsContact C-N 3.33Å
220L38Very low40.7Very low178 Ų178147.3 Ų147.393%0.93280%0.797SS**SBendtrans-9846.9158.2-161.785000109.9
221D37.7Very low40.2Very low147 Ų147145.8 Ų145.879%0.78680%0.797SS**SBendtrans-168.981.4155.8-142.18.9000113.5D219D219-D221 VanDerWaalsContact C-N 3.33Å
222M34.6Very low39.6Very low179 Ų179145.2 Ų145.288%0.88280%0.803SS**  trans-170.748.2146.3-109.2-165.8-168.600113.3T224M222-T224 PolarHBondContact O-N 2.84Å
223A35.7Very low38.7Very low98 Ų98146 Ų14681%0.8181%0.809SS**  trans-73.766.416400000111.1
224T42.2Very low38.2Very low129 Ų129142.1 Ų142.179%0.79180%0.797SS**  trans-178.591.5153.19.30000112.3M222M222-T224 PolarHBondContact O-N 2.84Å
225R39.3Very low38.1Very low234 Ų234138.7 Ų138.788%0.88378%0.781SS**  trans166.3136130.4-99.3170.1159.5154.1-4.5112.6
226V32.6Very low37.9Very low145 Ų145137.8 Ų137.888%0.87978%0.776SS**  trans72.4115.9170.4-1500000112
227G32Very low37.5Very low66 Ų66139.2 Ų139.268%0.6878%0.776SS**  cis114.995.933.300000107.4
228A40.7Very low37.2Very low92 Ų92138.1 Ų138.176%0.7676%0.761SS**  trans11.7117.8165.300000118.6
229T36Very low37Very low139 Ų139135.9 Ų135.985%0.85375%0.751SS**  163.285.9129.729.40000110.4
230E35.3Very low37.5Very low191 Ų191133.5 Ų133.589%0.89374%0.737SS**  trans178.168.1155.4-109.3175168.900110.5
231V36.2Very low37.6Very low118 Ų118130.1 Ų130.172%0.71572%0.718SS**  trans-144.670.3168.8-170.10000108.2
232V35.1Very low38Very low129 Ų129129.5 Ų129.578%0.78271%0.71SS**SBendtrans-145.86.5170-159.10000113.4
233M30.6Very low38.6Very low174 Ų174125.5 Ų125.586%0.85770%0.696SS**SBendtrans-117.71.3179.3-70.3-153.7-61.500115.7
234T36.5Very low39.3Very low81 Ų81125.3 Ų125.350%0.49768%0.678SS.*SBendtrans-99.5-19.5179.353.70000113.7M236 E238T234-M236 PolarHBondContact O-N 3.07Å; T234-E238 WeakPolarHBondContact O-CG 3.41Å; T234-E238 PolarHBondContact O-N 3.01Å
235T38.3Very low39.7Very low75 Ų75123.6 Ų123.646%0.4666%0.663SS.*Hα-helixtrans-77.2-20.8-172.461.20000114.2E239T235-E239 PolarHBondContact O-N 3.39Å
236M37.6Very low40.2Very low137 Ų137116.1 Ų116.168%0.67564%0.644SS**Hα-helixtrans-84.9-30.3179.6-73.9-175.874.600113.2T234 I240T234-M236 PolarHBondContact O-N 3.07Å; M236-I240 WeakPolarHBondContact O-CD1 3.43Å; M236-I240 VanDerWaalsContact O-CG1 3.25Å; M236-I240 WeakPolarHBondContact O-CG1 3.25Å; M236-I240 PolarHBondContact O-N 3.38Å
237E40.6Very low41.3Very low142 Ų142113 Ų11366%0.66462%0.621SS**Hα-helixtrans-77.2-33.7175.4-68.4-175158.100110.9M241E237-M241 PolarHBondContact O-N 3.48Å; E237-M241 VanDerWaalsContact O-N 3.15Å
238E40.8Very low42.5Very low116 Ų116112 Ų11254%0.54260%0.599SS.*Hα-helixtrans-65.4-44.5171.3-74177.5161.500112.4T234 I240 M241 E242T234-E238 WeakPolarHBondContact O-CG 3.41Å; T234-E238 PolarHBondContact O-N 3.01Å; E238-I240 VanDerWaalsContact C-N 3.32Å; E238-I240 PolarHBondContact O-N 2.99Å; E238-M241 PolarHBondContact O-N 3Å; E238-E242 WeakPolarHBondContact O-CG 3.37Å; E238-E242 PolarHBondContact O-N 2.96Å
239E40.1Very low43.1Very low129 Ų129112.3 Ų112.360%0.60359%0.587SS**Hα-helixtrans-63.6-35.3177.5-90.7-175156.100112.8T235 V243T235-E239 PolarHBondContact O-N 3.39Å; E239-V243 VanDerWaalsContact O-CG2 3.24Å; E239-V243 WeakPolarHBondContact O-CG2 3.28Å; E239-V243 PolarHBondContact O-N 3.43Å; E239-V243 VanDerWaalsContact O-N 3.15Å
240I46.8Very low44.1Very low104 Ų104112.1 Ų112.153%0.53358%0.577SS.*Hα-helixtrans-71.7-41.1179.2-66.9167.2000110.7M236 E238 V243 E244M236-I240 WeakPolarHBondContact O-CD1 3.43Å; M236-I240 VanDerWaalsContact O-CG1 3.25Å; M236-I240 WeakPolarHBondContact O-CG1 3.25Å; M236-I240 PolarHBondContact O-N 3.38Å; E238-I240 VanDerWaalsContact C-N 3.32Å; E238-I240 PolarHBondContact O-N 2.99Å; I240-V243 PolarHBondContact O-N 3.28Å; I240-E244 PolarHBondContact O-N 3.14Å
241M42.1Very low45.3Very low108 Ų108106.8 Ų106.853%0.53255%0.553SS.*Hα-helixtrans-64.2-41.2173.5-98-170.8-6900112.1E237 E238 V243 E244 I245E237-M241 PolarHBondContact O-N 3.48Å; E237-M241 VanDerWaalsContact O-N 3.15Å; E238-M241 PolarHBondContact O-N 3Å; M241-V243 VanDerWaalsContact C-N 3.3Å; M241-V243 PolarHBondContact O-N 3.05Å; M241-E244 PolarHBondContact O-N 3.46Å; M241-I245 WeakPolarHBondContact O-CB 3.24Å; M241-I245 VanDerWaalsContact O-CG1 3.28Å; M241-I245 WeakPolarHBondContact O-CG1 3.37Å; M241-I245 PolarHBondContact O-N 3.15Å
242E45.3Very low46.3Very low134 Ų134105.1 Ų105.163%0.62654%0.54SS*.Hα-helixtrans-59.9-42.7176.7-79.9-167.8164.200111.3E238 I245 T246E238-E242 WeakPolarHBondContact O-CG 3.37Å; E238-E242 PolarHBondContact O-N 2.96Å; E242-I245 PolarHBondContact O-N 3.29Å; E242-T246 PolarHBondContact O-N 3.15Å; E242-T246 PolarHBondContact O-OG1 3.42Å
243V46.3Very low47.5Very low95 Ų95102.6 Ų102.658%0.57653%0.525SS*.Hα-helixtrans-64.3-41.3177175.40000111.5E239 I240 M241 M247E239-V243 VanDerWaalsContact O-CG2 3.24Å; E239-V243 WeakPolarHBondContact O-CG2 3.28Å; E239-V243 PolarHBondContact O-N 3.43Å; E239-V243 VanDerWaalsContact O-N 3.15Å; I240-V243 PolarHBondContact O-N 3.28Å; M241-V243 VanDerWaalsContact C-N 3.3Å; M241-V243 PolarHBondContact O-N 3.05Å; V243-M247 VanDerWaalsContact O-CB 3.24Å; V243-M247 WeakPolarHBondContact O-CB 3.31Å; V243-M247 PolarHBondContact O-N 3.49Å
244E51.7Low48.6Very low93 Ų9397.7 Ų97.744%0.43551%0.508SS..Hα-helixtrans-64.3-43175.3-73-172.1158.200111.7I240 M241 M247 I248I240-E244 PolarHBondContact O-N 3.14Å; M241-E244 PolarHBondContact O-N 3.46Å; E244-M247 PolarHBondContact O-N 3.48Å; E244-I248 WeakPolarHBondContact O-CB 3.47Å; E244-I248 WeakPolarHBondContact O-CD1 3.44Å; E244-I248 WeakPolarHBondContact O-CG1 3.39Å; E244-I248 PolarHBondContact O-N 3.13Å
245I49.3Very low49.3Very low94 Ų9498.1 Ų98.148%0.48251%0.507SS..Hα-helixtrans-67-42.5178-67.8167.6000111.4M241 E242 M247 I248 L249M241-I245 WeakPolarHBondContact O-CB 3.24Å; M241-I245 VanDerWaalsContact O-CG1 3.28Å; M241-I245 WeakPolarHBondContact O-CG1 3.37Å; M241-I245 PolarHBondContact O-N 3.15Å; E242-I245 PolarHBondContact O-N 3.29Å; I245-M247 VanDerWaalsContact C-N 3.3Å; I245-M247 PolarHBondContact O-N 3.45Å; I245-I248 PolarHBondContact O-N 3.43Å; I245-L249 HydrophobicContact CG2-CD1 4.03Å; I245-L249 WeakPolarHBondContact O-CG 3.06Å; I245-L249 PolarHBondContact O-N 3.29Å
246T49.7Very low49.8Very low77 Ų77100 Ų10047%0.47251%0.514SS..Hα-helixtrans-63.7-40.6176.9-2.90000110.8E242 I248 L249 E250E242-T246 PolarHBondContact O-N 3.15Å; E242-T246 PolarHBondContact O-OG1 3.42Å; T246-I248 VanDerWaalsContact C-N 3.32Å; T246-I248 PolarHBondContact O-N 3.29Å; T246-L249 PolarHBondContact O-N 3.42Å; T246-E250 WeakPolarHBondContact O-CG 3.22Å; T246-E250 PolarHBondContact O-N 3.34Å
247M56.7Low50.2Low80 Ų80100 Ų10039%0.39452%0.515SS..Hα-helixtrans-65.9-35.4178.1-157178.353.800111.9V243 E244 I245 I251V243-M247 VanDerWaalsContact O-CB 3.24Å; V243-M247 WeakPolarHBondContact O-CB 3.31Å; V243-M247 PolarHBondContact O-N 3.49Å; E244-M247 PolarHBondContact O-N 3.48Å; I245-M247 VanDerWaalsContact C-N 3.3Å; I245-M247 PolarHBondContact O-N 3.45Å; M247-I251 WeakPolarHBondContact O-CD1 3.31Å; M247-I251 WeakPolarHBondContact O-CG1 3.26Å; M247-I251 PolarHBondContact O-N 3.25Å
248I57.8Low50.6Low43 Ų4398 Ų9822%0.22151%0.513CS..Hα-helixtrans-67.3-45.8173.4-70162.5000111L197 E244 I245 T246 E250 I251 I252L197-I248 HydrophobicContact CD1-CD1 4.09Å; L197-I248 HydrophobicContact CD2-CG1 4.46Å; E244-I248 WeakPolarHBondContact O-CB 3.47Å; E244-I248 WeakPolarHBondContact O-CD1 3.44Å; E244-I248 WeakPolarHBondContact O-CG1 3.39Å; E244-I248 PolarHBondContact O-N 3.13Å; I245-I248 PolarHBondContact O-N 3.43Å; T246-I248 VanDerWaalsContact C-N 3.32Å; T246-I248 PolarHBondContact O-N 3.29Å; I248-E250 PolarHBondContact O-N 3.46Å; I248-I251 PolarHBondContact O-N 2.83Å; I248-I252 HydrophobicContact CG2-CD1 3.71Å; I248-I252 HydrophobicContact CG2-CG1 4.47Å; I248-I252 VanDerWaalsContact O-CG1 3.3Å; I248-I252 WeakPolarHBondContact O-CG1 3.36Å; I248-I252 PolarHBondContact O-N 3.23Å
249L52.2Low50.8Low99 Ų9998 Ų9852%0.51852%0.521SS..Hα-helixtrans-63.6-38.5178.6-75.7168.4000112.5I245 T246 I252 T253I245-L249 HydrophobicContact CG2-CD1 4.03Å; I245-L249 WeakPolarHBondContact O-CG 3.06Å; I245-L249 PolarHBondContact O-N 3.29Å; T246-L249 PolarHBondContact O-N 3.42Å; L249-I252 PolarHBondContact O-N 3.19Å; L249-T253 WeakPolarHBondContact O-CB 3.32Å; L249-T253 WeakPolarHBondContact O-CG2 3.45Å; L249-T253 PolarHBondContact O-N 3.07Å; L249-T253 PolarHBondContact O-OG1 3.49Å
250E58.1Low51Low136 Ų13697.7 Ų97.764%0.63653%0.528SS*.Hα-helixtrans-66.5-37.9175.4-76.4-171.9164.300112.7T246 I248 T253 S254T246-E250 WeakPolarHBondContact O-CG 3.22Å; T246-E250 PolarHBondContact O-N 3.34Å; I248-E250 PolarHBondContact O-N 3.46Å; E250-T253 WeakPolarHBondContact CA-OG1 3.46Å; E250-T253 PolarHBondContact O-OG1 3.31Å; E250-T253 VanDerWaalsContact O-OG1 3.09Å; E250-S254 VanDerWaalsContact O-CB 3.25Å; E250-S254 WeakPolarHBondContact O-CB 3.49Å; E250-S254 PolarHBondContact O-N 3.31Å
251I58.9Low50.6Low78 Ų78104.3 Ų104.340%0.456%0.557SS.*Hα-helixtrans-68-43.3176.6-69.7166.2000110.8M247 I248 N255M247-I251 WeakPolarHBondContact O-CD1 3.31Å; M247-I251 WeakPolarHBondContact O-CG1 3.26Å; M247-I251 PolarHBondContact O-N 3.25Å; I248-I251 PolarHBondContact O-N 2.83Å; I251-N255 WeakPolarHBondContact O-CB 3.47Å; I251-N255 PolarHBondContact O-N 3.5Å; I251-N255 PolarHBondContact O-ND2 2.79Å
252I58.8Low51.1Low83 Ų83104.2 Ų104.243%0.42656%0.558SS.*Hα-helixtrans-64.1-48.3178.2-67.9168.8000110.2I248 L249 S254 N255 L256I248-I252 HydrophobicContact CG2-CD1 3.71Å; I248-I252 HydrophobicContact CG2-CG1 4.47Å; I248-I252 VanDerWaalsContact O-CG1 3.3Å; I248-I252 WeakPolarHBondContact O-CG1 3.36Å; I248-I252 PolarHBondContact O-N 3.23Å; L249-I252 PolarHBondContact O-N 3.19Å; I252-S254 PolarHBondContact O-N 3.09Å; I252-N255 PolarHBondContact O-N 3.18Å; I252-L256 HydrophobicContact CG2-CD1 3.64Å; I252-L256 WeakPolarHBondContact O-CD1 3.41Å; I252-L256 PolarHBondContact O-N 3.01Å
253T58.8Low51.4Low77 Ų77102.6 Ų102.647%0.47255%0.554SS.*Hα-helixtrans-64-40.5179.748.30000112.3L249 E250 N255 L256 L257L249-T253 WeakPolarHBondContact O-CB 3.32Å; L249-T253 WeakPolarHBondContact O-CG2 3.45Å; L249-T253 PolarHBondContact O-N 3.07Å; L249-T253 PolarHBondContact O-OG1 3.49Å; E250-T253 WeakPolarHBondContact CA-OG1 3.46Å; E250-T253 PolarHBondContact O-OG1 3.31Å; E250-T253 VanDerWaalsContact O-OG1 3.09Å; T253-N255 VanDerWaalsContact C-N 3.34Å; T253-N255 PolarHBondContact O-N 3.33Å; T253-L256 PolarHBondContact O-N 3.43Å; T253-L257 PolarHBondContact O-N 3.46Å; T253-L257 VanDerWaalsContact O-N 3.13Å
254S54.5Low51.6Low71 Ų71103 Ų10350%0.49755%0.553SS.*Hα-helixtrans-62.6-38.3175-174.70000112.6E250 I252 T258E250-S254 VanDerWaalsContact O-CB 3.25Å; E250-S254 WeakPolarHBondContact O-CB 3.49Å; E250-S254 PolarHBondContact O-N 3.31Å; I252-S254 PolarHBondContact O-N 3.09Å; S254-T258 PolarHBondContact O-N 2.83Å; S254-T258 PolarHBondContact O-OG1 2.94Å; S254-T258 VanDerWaalsContact O-OG1 3.13Å
255N50.9Low51.6Low90 Ų90103.6 Ų103.648%0.48156%0.56SS.*Hα-helixtrans-74.2-34.5180-76.4-22.9000112.7I251 I252 T253 T258 T259I251-N255 WeakPolarHBondContact O-CB 3.47Å; I251-N255 PolarHBondContact O-N 3.5Å; I251-N255 PolarHBondContact O-ND2 2.79Å; I252-N255 PolarHBondContact O-N 3.18Å; T253-N255 VanDerWaalsContact C-N 3.34Å; T253-N255 PolarHBondContact O-N 3.33Å; N255-T258 WeakPolarHBondContact CA-OG1 3.34Å; N255-T258 PolarHBondContact O-N 2.83Å; N255-T258 PolarHBondContact O-OG1 2.66Å; N255-T259 PolarHBondContact O-OG1 2.91Å
256L48.4Very low51.8Low115 Ų115104.2 Ų104.260%0.60257%0.565SS**Hα-helixtrans-66.3-38.1173.7-97.3122.1000112.2I252 T253 T258 T259I252-L256 HydrophobicContact CG2-CD1 3.64Å; I252-L256 WeakPolarHBondContact O-CD1 3.41Å; I252-L256 PolarHBondContact O-N 3.01Å; T253-L256 PolarHBondContact O-N 3.43Å; L256-T258 PolarHBondContact O-N 3.26Å; L256-T259 PolarHBondContact O-N 2.75Å
257L47.4Very low51.9Low136 Ų136106 Ų10671%0.71257%0.571SS**Hα-helixtrans-67.3-31.9177.7-90.7148.6000113.4T253 T259T253-L257 PolarHBondContact O-N 3.46Å; T253-L257 VanDerWaalsContact O-N 3.13Å; L257-T259 VanDerWaalsContact C-N 3.32Å; L257-T259 PolarHBondContact O-N 3.29Å
258T48.5Very low51.6Low101 Ų101107.9 Ų107.962%0.6258%0.584SS**THydrogen-bonded Turntrans-78-10.6176.2370000114.9S254 N255 L256S254-T258 PolarHBondContact O-N 2.83Å; S254-T258 PolarHBondContact O-OG1 2.94Å; S254-T258 VanDerWaalsContact O-OG1 3.13Å; N255-T258 WeakPolarHBondContact CA-OG1 3.34Å; N255-T258 PolarHBondContact O-N 2.83Å; N255-T258 PolarHBondContact O-OG1 2.66Å; L256-T258 PolarHBondContact O-N 3.26Å
259T43.8Very low51.1Low114 Ų114112.8 Ų112.870%0.69961%0.612SS**THydrogen-bonded Turntrans-94.8-3.8-177.4-50.50000112.5N255 L256 L257N255-T259 PolarHBondContact O-OG1 2.91Å; L256-T259 PolarHBondContact O-N 2.75Å; L257-T259 VanDerWaalsContact C-N 3.32Å; L257-T259 PolarHBondContact O-N 3.29Å
260V45.3Very low51Low124 Ų124114 Ų11475%0.75262%0.619SS**  trans-111.218.6-175.2-169.20000113
261Q38.8Very low50.4Low243 Ų243112 Ų112100%1.13662%0.618SS**  trans-130.20168.5-75.9-169.6-44.200111.2

Retrieved 261 of 261 residues in 303.3 ms (Link to these results)

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