A0A5K4F5Z4_SCHMA Loading...

ATS domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4F5Z4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 169 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
1M23.4Very low31.8Very low228 Ų228120.4 Ų120.4100%1.12362%0.62SS**  096.70-165.7172.3170.100106.5
2Y19.6Very low32.9Very low227 Ų227117.3 Ų117.389%0.8960%0.6SS**  trans-91.6109.5-179.3-71.5-82.9000108.3I4Y2-I4 PolarHBondContact O-N 3.22Å
3T20.6Very low34Very low106 Ų106108.5 Ų108.565%0.6556%0.555SS**  trans-71.1109.2170.2-54.10000107.6Y5T3-Y5 PolarHBondContact O-N 3.24Å
4I20.7Very low35Very low141 Ų141101.1 Ų101.172%0.72352%0.517SS*.  trans-72108.8172.7-62.6170.5000106.3Y2 T6Y2-I4 PolarHBondContact O-N 3.22Å; I4-T6 VanDerWaalsContact C-N 3.31Å; I4-T6 HydrophobicContact CG2-CG2 4.21Å; I4-T6 PolarHBondContact O-N 2.94Å
5Y24.7Very low35.9Very low202 Ų20294.9 Ų94.979%0.79249%0.485SS*.  trans-65.596.5165-65.3-86.5000107T3 T7T3-Y5 PolarHBondContact O-N 3.24Å; Y5-T7 PolarHBondContact O-N 3.32Å
6T26.5Very low36.6Very low116 Ų11690.9 Ų90.971%0.71246%0.463SS*.  trans-70.588.5167.853.30000106.4I4 S8I4-T6 VanDerWaalsContact C-N 3.31Å; I4-T6 HydrophobicContact CG2-CG2 4.21Å; I4-T6 PolarHBondContact O-N 2.94Å; T6-S8 PolarHBondContact O-N 2.9Å
7T39Very low37.1Very low72 Ų7287.7 Ų87.744%0.44245%0.445SS..  trans-49.4106.3169.545.50000108.2Y5 T9 H110Y5-T7 PolarHBondContact O-N 3.32Å; T7-T9 PolarHBondContact O-N 3.36Å; T7-H110 WeakPolarHBondContact CB-NE2 3.41Å
8S45.8Very low37.3Very low69 Ų6987.9 Ų87.948%0.48344%0.443SS..  trans-7678.9-179.424.80000109.1T6 S10 D111T6-S8 PolarHBondContact O-N 2.9Å; S8-S10 PolarHBondContact O-N 3.07Å; S8-D111 PolarHBondContact OG-OD1 2.97Å; S8-D111 PolarHBondContact OG-OD2 2.88Å
9T42.3Very low38Very low74 Ų7484.8 Ų84.845%0.45443%0.427SS..  trans-73.4112.6163.6-49.20000107.7T7 I11 I108 T109 H110T7-T9 PolarHBondContact O-N 3.36Å; T9-I11 HydrophobicContact CG2-CG1 4.21Å; T9-I108 HydrophobicContact CG2-CG2 4.12Å; T9-T109 CarbonylContact C-O 3.59Å; T9-T109 WeakPolarHBondContact CA-O 2.96Å; T9-H110 PolarHBondContact OG1-CD2 3.2Å
10S41.8Very low38.2Very low48 Ų4883.4 Ų83.434%0.33644%0.435SS..EExtended strand (participates in β ladder)trans-100.7147.3160.365.50000109.2S8 T109S8-S10 PolarHBondContact O-N 3.07Å; S10-T109 PolarHBondContact N-O 3.4Å; S10-T109 PolarHBondContact O-N 3.45Å; S10-T109 VanDerWaalsContact O-O 3.05Å; S10-T109 WeakPolarHBondContact OG-CB 3.09Å
11I45.3Very low38.7Very low41 Ų4185.1 Ų85.121%0.2145%0.445CS..EExtended strand (participates in β ladder)trans-131125.3173.6-57.4176.9000104.6T9 L32 L106 I107 I108T9-I11 HydrophobicContact CG2-CG1 4.21Å; I11-L32 HydrophobicContact CB-CB 4.41Å; I11-L32 HydrophobicContact CB-CD2 3.42Å; I11-L32 VanDerWaalsContact CB-CD2 3.42Å; I11-L32 HydrophobicContact CB-CG 4.41Å; I11-L32 HydrophobicContact CD1-CD2 3.68Å; I11-L32 HydrophobicContact CG1-CD2 3.94Å; I11-L32 HydrophobicContact CG2-CD2 3.86Å; I11-L32 WeakPolarHBondContact O-CB 3.5Å; I11-L106 HydrophobicContact CG2-CD1 3.47Å; I11-L106 VanDerWaalsContact CG2-CD1 3.47Å; I11-L106 HydrophobicContact CG2-CD2 4.09Å; I11-L106 HydrophobicContact CG2-CG 3.73Å; I11-I107 CarbonylContact C-O 3.59Å; I11-I107 VanDerWaalsContact CA-O 3.25Å; I11-I107 WeakPolarHBondContact CA-O 3.44Å; I11-I108 HydrophobicContact CG1-CB 4.5Å; I11-I108 HydrophobicContact CG1-CG1 4.1Å; I11-I108 HydrophobicContact CG1-CG2 4.15Å; I11-I108 HydrophobicContact CG2-CG1 4.12Å
12E45Very low39.8Very low83 Ų8381.1 Ų81.139%0.38842%0.423SS..EExtended strand (participates in β ladder)trans-120.8126.5-177.4-69.2175.4-168.300107.8V14 I107E12-V14 HydrophobicContact CB-CG1 4.2Å; E12-I107 HydrophobicContact CB-CB 4.45Å; E12-I107 PolarHBondContact N-O 3.33Å; E12-I107 PolarHBondContact O-N 3.4Å
13Y48Very low40.9Very low4 Ų472 Ų722%0.01640%0.399CS..EExtended strand (participates in β ladder)trans-88.3127.1166.9-175-110.2000107.3H15 S28 M30 L71 T75 T104 L106Y13-H15 AromaticContact CD1-NE2 3.92Å; Y13-H15 AromaticContact CE1-CE1 3.55Å; Y13-H15 AromaticContact CE1-NE2 3.42Å; Y13-H15 WeakPolarHBondContact CE1-NE2 3.44Å; Y13-S28 WeakPolarHBondContact O-CA 2.93Å; Y13-S28 PolarHBondContact O-OG 2.84Å; Y13-M30 HydrophobicContact CD1-CB 4.48Å; Y13-M30 HydrophobicContact CD1-CE 4Å; Y13-M30 HydrophobicContact CE1-CE 4.45Å; Y13-M30 HydrophobicContact CG-CE 4.49Å; Y13-L71 HydrophobicContact CD1-CD2 3.99Å; Y13-L71 HydrophobicContact CD2-CD2 3.42Å; Y13-L71 VanDerWaalsContact CD2-CD2 3.42Å; Y13-L71 HydrophobicContact CE1-CD2 3.87Å; Y13-L71 HydrophobicContact CE2-CD2 3.31Å; Y13-L71 HydrophobicContact CG-CD2 3.72Å; Y13-L71 VanDerWaalsContact CZ-CD2 3.49Å; Y13-T75 PolarHBondContact OH-OG1 3.36Å; Y13-T104 HydrophobicContact CD1-CG2 4.1Å; Y13-T104 HydrophobicContact CD2-CG2 4.1Å; Y13-T104 HydrophobicContact CE1-CG2 3.4Å; Y13-T104 HydrophobicContact CE2-CG2 3.37Å; Y13-T104 HydrophobicContact CG-CG2 4.44Å; Y13-T104 WeakPolarHBondContact OH-CG2 3.41Å; Y13-L106 HydrophobicContact CD2-CD1 4.31Å
14V47.3Very low41.9Very low4 Ų469.9 Ų69.92%0.02438%0.382CS..EExtended strand (participates in β ladder)trans-129.7133.7-176.7-53.20000110.1E12 I26 T104 S105 I107E12-V14 HydrophobicContact CB-CG1 4.2Å; V14-I26 HydrophobicContact CB-CG2 3.45Å; V14-I26 VanDerWaalsContact CB-CG2 3.45Å; V14-I26 HydrophobicContact CG1-CG2 3.89Å; V14-I26 HydrophobicContact CG2-CG2 3.61Å; V14-T104 WeakPolarHBondContact O-CA 3.44Å; V14-T104 WeakPolarHBondContact O-CG2 3.19Å; V14-S105 PolarHBondContact N-O 2.77Å; V14-S105 PolarHBondContact O-N 2.9Å; V14-I107 HydrophobicContact CB-CD1 4.4Å; V14-I107 HydrophobicContact CG1-CD1 3.86Å; V14-I107 HydrophobicContact CG1-CG1 4.36Å; V14-I107 HydrophobicContact CG2-CD1 3.61Å; V14-I107 HydrophobicContact CG2-CG1 3.88Å
15H48.4Very low42.8Very low8 Ų866.8 Ų66.84%0.03737%0.367CS..EExtended strand (participates in β ladder)trans-86.4140.1163.3-61.8-82.6000107.6Y13 I26 E27 N29 Y78 T104Y13-H15 AromaticContact CD1-NE2 3.92Å; Y13-H15 AromaticContact CE1-CE1 3.55Å; Y13-H15 AromaticContact CE1-NE2 3.42Å; Y13-H15 WeakPolarHBondContact CE1-NE2 3.44Å; H15-I26 CarbonylContact O-C 3.6Å; H15-I26 WeakPolarHBondContact O-CA 3.46Å; H15-E27 PolarHBondContact N-O 3.09Å; H15-E27 PolarHBondContact O-N 2.84Å; H15-N29 PolarHBondContact CD2-ND2 3.03Å; H15-N29 PolarHBondContact NE2-ND2 3.48Å; H15-N29 PolarHBondContact NE2-OD1 3.15Å; H15-Y78 HydrophobicContact CB-CE2 4.42Å; H15-T104 HydrophobicContact CB-CG2 4.5Å; H15-T104 VanDerWaalsContact CE1-CG2 3.48Å; H15-T104 WeakPolarHBondContact CE1-CG2 3.5Å; H15-T104 WeakPolarHBondContact ND1-CG2 3.31Å
16W46.7Very low43.6Very low32 Ų3261.6 Ų61.612%0.12135%0.352CS..EExtended strand (participates in β ladder)trans-124.7145.1170.159.7-101.9000109.6M24 D25 I26 H101 Y102 G103 S105 N118W16-M24 HydrophobicContact CB-CG 4.13Å; W16-M24 HydrophobicContact CB-SD 4.24Å; W16-D25 CarbonylContact C-O 3.48Å; W16-D25 WeakPolarHBondContact CA-O 3.42Å; W16-I26 HydrophobicContact CB-CG1 4.19Å; W16-H101 HydrophobicContact CH2-CB 4.36Å; W16-H101 HydrophobicContact CZ3-CB 3.9Å; W16-H101 WeakPolarHBondContact CZ3-O 3.35Å; W16-Y102 WeakPolarHBondContact O-CA 3.32Å; W16-G103 PolarHBondContact N-O 3.32Å; W16-G103 PolarHBondContact O-N 2.94Å; W16-S105 PolarHBondContact NE1-OG 3.44Å; W16-N118 HydrophobicContact CD2-CB 3.93Å; W16-N118 HydrophobicContact CE3-CB 4.39Å; W16-N118 VanDerWaalsContact CE3-CG 3.5Å; W16-N118 HydrophobicContact CG-CB 4.35Å; W16-N118 HydrophobicContact CH2-CB 4.31Å; W16-N118 WeakPolarHBondContact CH2-ND2 3.35Å; W16-N118 WeakPolarHBondContact CH2-OD1 3.46Å; W16-N118 HydrophobicContact CZ2-CB 3.85Å; W16-N118 WeakPolarHBondContact CZ2-OD1 3.48Å; W16-N118 WeakPolarHBondContact CZ3-ND2 3.34Å; W16-N118 WeakPolarHBondContact CZ3-OD1 3.03Å
17H45.8Very low44.3Very low36 Ų3662.1 Ų62.117%0.16735%0.346CS..EExtended strand (participates in β ladder)trans-128.7145.7167.166.498.1000109.1D19 M24 D25 H101 Y102H17-D19 IonicContact ND1-OD1 3.35Å; H17-D19 PolarHBondContact ND1-OD1 2.94Å; H17-M24 CarbonylContact O-C 3.51Å; H17-M24 WeakPolarHBondContact O-CA 3.18Å; H17-D25 IonicContact CE1-OD2 3.67Å; H17-D25 PolarHBondContact CE1-OD2 3.5Å; H17-D25 PolarHBondContact N-O 2.86Å; H17-D25 VanDerWaalsContact NE2-CB 3.28Å; H17-D25 WeakPolarHBondContact NE2-CB 3.35Å; H17-D25 IonicContact NE2-OD2 3.94Å; H17-D25 PolarHBondContact O-N 3.23Å; H17-H101 CarbonylContact C-O 3.49Å; H17-H101 VanDerWaalsContact CA-O 3.32Å; H17-H101 WeakPolarHBondContact CA-O 3.41Å; H17-Y102 HydrophobicContact CB-CD1 3.39Å; H17-Y102 HydrophobicContact CB-CE1 3.65Å; H17-Y102 HydrophobicContact CB-CG 4.44Å
18K41.3Very low44.4Very low92 Ų9261.7 Ų61.740%0.435%0.346SS..EExtended strand (participates in β ladder)trans-127.5115.6177.4-178.4-173.2176.6-1720108.3G23 H100 H101K18-G23 VanDerWaalsContact CA-O 3.27Å; K18-G23 WeakPolarHBondContact CA-O 3.09Å; K18-G23 WeakPolarHBondContact CG-O 3.43Å; K18-H100 WeakPolarHBondContact O-CA 3.2Å; K18-H101 HydrophobicContact CB-CB 4.36Å; K18-H101 PolarHBondContact N-O 3.29Å; K18-H101 PolarHBondContact O-N 3.03Å
19D49.6Very low44.3Very low29 Ų2962.8 Ų62.816%0.15535%0.347CS..EExtended strand (participates in β ladder)trans-103.9133.2177-56.27.1000106.6H17 N21 H22 G23 H100H17-D19 IonicContact ND1-OD1 3.35Å; H17-D19 PolarHBondContact ND1-OD1 2.94Å; D19-N21 PolarHBondContact O-N 2.61Å; D19-H22 HydrophobicContact CB-CB 4.22Å; D19-H22 PolarHBondContact O-N 3.13Å; D19-H22 IonicContact OD2-ND1 3.83Å; D19-G23 PolarHBondContact N-O 3.09Å; D19-G23 PolarHBondContact O-N 3.41Å; D19-H100 IonicContact OD1-CD2 3.14Å; D19-H100 PolarHBondContact OD1-CD2 3.33Å; D19-H100 IonicContact OD1-NE2 3.98Å; D19-H100 IonicContact OD2-CD2 3.2Å; D19-H100 IonicContact OD2-NE2 3.63Å
20G42.3Very low44.2Very low56 Ų5659.7 Ų59.758%0.57733%0.327SS*.THydrogen-bonded Turntrans-49.3-25.7-171.600000115.4
21N48.6Very low44.4Very low120 Ų12062.5 Ų62.564%0.64234%0.338SS*.THydrogen-bonded Turntrans-106.2-21.7179.3-69.1-8.3000115.5D19 L97D19-N21 PolarHBondContact O-N 2.61Å; N21-L97 WeakPolarHBondContact ND2-CD2 3.47Å; N21-L97 WeakPolarHBondContact OD1-CD2 3.47Å
22H45.8Very low44.4Very low143 Ų14361.7 Ų61.766%0.66233%0.334SS*.THydrogen-bonded Turntrans-105-5.5-168.8-56.7111.5000114.4D19D19-H22 HydrophobicContact CB-CB 4.22Å; D19-H22 PolarHBondContact O-N 3.13Å; D19-H22 IonicContact OD2-ND1 3.83Å
23G43.5Very low44.4Very low37 Ų3766 Ų6638%0.38135%0.352SS..EExtended strand (participates in β ladder)trans88.8-155.3-178.400000111.9K18 D19K18-G23 VanDerWaalsContact CA-O 3.27Å; K18-G23 WeakPolarHBondContact CA-O 3.09Å; K18-G23 WeakPolarHBondContact CG-O 3.43Å; D19-G23 PolarHBondContact N-O 3.09Å; D19-G23 PolarHBondContact O-N 3.41Å
24M41Very low44.3Very low60 Ų6072.6 Ų72.630%0.29638%0.377SS..EExtended strand (participates in β ladder)trans-109118.4178.5-175.2-165.9-41.300109.2W16 H17 I26 N118W16-M24 HydrophobicContact CB-CG 4.13Å; W16-M24 HydrophobicContact CB-SD 4.24Å; H17-M24 CarbonylContact O-C 3.51Å; H17-M24 WeakPolarHBondContact O-CA 3.18Å; M24-I26 HydrophobicContact CG-CG1 4.29Å; M24-I26 HydrophobicContact SD-CD1 4.13Å; M24-I26 HydrophobicContact SD-CG1 4.13Å; M24-N118 HydrophobicContact CE-CB 3.55Å; M24-N118 WeakPolarHBondContact CE-ND2 3.12Å; M24-N118 WeakPolarHBondContact CE-O 3.25Å; M24-N118 HydrophobicContact SD-CB 3.83Å
25D40.5Very low43.9Very low76 Ų7673.3 Ų73.341%0.40638%0.381SS..EExtended strand (participates in β ladder)trans-100.3135172.7-72.3-34.2000108.9W16 H17W16-D25 CarbonylContact C-O 3.48Å; W16-D25 WeakPolarHBondContact CA-O 3.42Å; H17-D25 IonicContact CE1-OD2 3.67Å; H17-D25 PolarHBondContact CE1-OD2 3.5Å; H17-D25 PolarHBondContact N-O 2.86Å; H17-D25 VanDerWaalsContact NE2-CB 3.28Å; H17-D25 WeakPolarHBondContact NE2-CB 3.35Å; H17-D25 IonicContact NE2-OD2 3.94Å; H17-D25 PolarHBondContact O-N 3.23Å
26I40.5Very low43.6Very low94 Ų9477.6 Ų77.648%0.48240%0.404SS..EExtended strand (participates in β ladder)trans-118.4111.9-176.7-58179.5000108.2V14 H15 W16 M24V14-I26 HydrophobicContact CB-CG2 3.45Å; V14-I26 VanDerWaalsContact CB-CG2 3.45Å; V14-I26 HydrophobicContact CG1-CG2 3.89Å; V14-I26 HydrophobicContact CG2-CG2 3.61Å; H15-I26 CarbonylContact O-C 3.6Å; H15-I26 WeakPolarHBondContact O-CA 3.46Å; W16-I26 HydrophobicContact CB-CG1 4.19Å; M24-I26 HydrophobicContact CG-CG1 4.29Å; M24-I26 HydrophobicContact SD-CD1 4.13Å; M24-I26 HydrophobicContact SD-CG1 4.13Å
27E41.6Very low43.5Very low127 Ų12783.2 Ų83.259%0.59343%0.429SS*.EExtended strand (participates in β ladder)trans-105.4111.8175.7-66-171.8165.900109.8H15H15-E27 PolarHBondContact N-O 3.09Å; H15-E27 PolarHBondContact O-N 2.84Å
28S42.3Very low43.2Very low62 Ų6286.5 Ų86.543%0.43444%0.444SS..EExtended strand (participates in β ladder)trans-87.3119.7168.8-169.50000110Y13Y13-S28 WeakPolarHBondContact O-CA 2.93Å; Y13-S28 PolarHBondContact O-OG 2.84Å
29N42.5Very low43.1Very low93 Ų9385.1 Ų85.150%0.49744%0.439SS..EExtended strand (participates in β ladder)trans-1096.1175.265.2-1.2000113.2H15H15-N29 PolarHBondContact CD2-ND2 3.03Å; H15-N29 PolarHBondContact NE2-ND2 3.48Å; H15-N29 PolarHBondContact NE2-OD1 3.15Å
30M41.5Very low42.4Very low8 Ų891.3 Ų91.34%0.03946%0.464CS..EExtended strand (participates in β ladder)trans-131.4109.9-172.5-157.8176.1-67.400113.1Y13 L32 L35 K70 L71 D74Y13-M30 HydrophobicContact CD1-CB 4.48Å; Y13-M30 HydrophobicContact CD1-CE 4Å; Y13-M30 HydrophobicContact CE1-CE 4.45Å; Y13-M30 HydrophobicContact CG-CE 4.49Å; M30-L32 PolarHBondContact O-N 3.01Å; M30-L35 HydrophobicContact CG-CD1 3.84Å; M30-L35 HydrophobicContact SD-CD1 3.56Å; M30-L35 VanDerWaalsContact SD-CD1 3.56Å; M30-K70 HydrophobicContact CE-CD 4.12Å; M30-K70 HydrophobicContact CE-CG 4.14Å; M30-L71 HydrophobicContact CE-CD2 3.92Å; M30-L71 HydrophobicContact SD-CD2 4.23Å; M30-D74 WeakPolarHBondContact CE-OD2 3.32Å
31D45.9Very low42.3Very low107 Ų10795.1 Ų95.157%0.57247%0.47SS*.EExtended strand (participates in β ladder)trans-79.898.7166-179.3-0.3000109.9K33 Y34D31-K33 PolarHBondContact O-N 3.39Å; D31-K33 WeakPolarHBondContact OD1-CA 3.44Å; D31-K33 WeakPolarHBondContact OD1-CB 3.37Å; D31-K33 PolarHBondContact OD1-N 2.87Å; D31-Y34 WeakPolarHBondContact O-CB 2.98Å; D31-Y34 PolarHBondContact O-N 3.37Å
32L44.9Very low41.7Very low25 Ų2596.6 Ų96.613%0.13147%0.473CS..Hα-helixtrans-65.6-23.2177.5-161.885.5000112.3I11 M30 Y34 L35 L36I11-L32 HydrophobicContact CB-CB 4.41Å; I11-L32 HydrophobicContact CB-CD2 3.42Å; I11-L32 VanDerWaalsContact CB-CD2 3.42Å; I11-L32 HydrophobicContact CB-CG 4.41Å; I11-L32 HydrophobicContact CD1-CD2 3.68Å; I11-L32 HydrophobicContact CG1-CD2 3.94Å; I11-L32 HydrophobicContact CG2-CD2 3.86Å; I11-L32 WeakPolarHBondContact O-CB 3.5Å; M30-L32 PolarHBondContact O-N 3.01Å; L32-Y34 PolarHBondContact O-N 2.91Å; L32-L35 HydrophobicContact CD1-CB 4.28Å; L32-L35 HydrophobicContact CD1-CD1 3.9Å; L32-L35 PolarHBondContact O-N 3.17Å; L32-L36 HydrophobicContact CD2-CD1 3.69Å; L32-L36 HydrophobicContact CD2-CG 3.99Å; L32-L36 HydrophobicContact CG-CD1 4.25Å; L32-L36 HydrophobicContact CG-CG 4.16Å; L32-L36 PolarHBondContact O-N 3.3Å
33K45.2Very low41.4Very low174 Ų17493.6 Ų93.676%0.75746%0.462SS*.Hα-helixtrans-61.3-36.9178-150.1176.3-172.5174.80110.4D31 K37D31-K33 PolarHBondContact O-N 3.39Å; D31-K33 WeakPolarHBondContact OD1-CA 3.44Å; D31-K33 WeakPolarHBondContact OD1-CB 3.37Å; D31-K33 PolarHBondContact OD1-N 2.87Å; K33-K37 WeakPolarHBondContact O-CB 3.36Å; K33-K37 PolarHBondContact O-N 3.3Å
34Y45.2Very low41.2Very low141 Ų141100.4 Ų100.455%0.55348%0.483SS*.Hα-helixtrans-62.8-44.2171.9-178.1-97.9000112.2D31 L32 K37 Q38D31-Y34 WeakPolarHBondContact O-CB 2.98Å; D31-Y34 PolarHBondContact O-N 3.37Å; L32-Y34 PolarHBondContact O-N 2.91Å; Y34-K37 PolarHBondContact O-N 3.16Å; Y34-Q38 PolarHBondContact O-N 3.36Å; Y34-Q38 PolarHBondContact OH-NE2 3.15Å
35L39.8Very low41Very low19 Ų19106.8 Ų106.810%0.09951%0.51CS..Hα-helixtrans-67.2-42.2-179.8-71.3168.5000112.7M30 L32 K37 Q38 L66 V67 K70M30-L35 HydrophobicContact CG-CD1 3.84Å; M30-L35 HydrophobicContact SD-CD1 3.56Å; M30-L35 VanDerWaalsContact SD-CD1 3.56Å; L32-L35 HydrophobicContact CD1-CB 4.28Å; L32-L35 HydrophobicContact CD1-CD1 3.9Å; L32-L35 PolarHBondContact O-N 3.17Å; L35-K37 VanDerWaalsContact C-N 3.34Å; L35-Q38 PolarHBondContact O-N 2.77Å; L35-L66 HydrophobicContact CD2-CD2 4.11Å; L35-V67 HydrophobicContact CD1-CG2 4.43Å; L35-K70 HydrophobicContact CD2-CD 4.39Å
36L42.3Very low40.6Very low98 Ų98109.7 Ų109.751%0.51352%0.524SS..Hα-helixtrans-71.3-30176.3-68.9173.7000112.4L32 Q38 K39 K40L32-L36 HydrophobicContact CD2-CD1 3.69Å; L32-L36 HydrophobicContact CD2-CG 3.99Å; L32-L36 HydrophobicContact CG-CD1 4.25Å; L32-L36 HydrophobicContact CG-CG 4.16Å; L32-L36 PolarHBondContact O-N 3.3Å; L36-Q38 VanDerWaalsContact C-N 3.34Å; L36-K39 WeakPolarHBondContact O-CB 3.49Å; L36-K39 PolarHBondContact O-N 2.87Å; L36-K39 VanDerWaalsContact O-N 3.16Å; L36-K40 PolarHBondContact O-N 3.26Å
37K44.5Very low40.2Very low151 Ų151114.2 Ų114.266%0.65754%0.54SS*.Hα-helixtrans-66.9-34.5176.2-168.3177.9-179.3-174.80112.2K33 Y34 L35 K39 K40K33-K37 WeakPolarHBondContact O-CB 3.36Å; K33-K37 PolarHBondContact O-N 3.3Å; Y34-K37 PolarHBondContact O-N 3.16Å; L35-K37 VanDerWaalsContact C-N 3.34Å; K37-K39 PolarHBondContact O-N 2.99Å; K37-K40 PolarHBondContact O-N 2.77Å
38Q37.9Very low39.7Very low104 Ų104118 Ų11849%0.48656%0.555SS.*Hα-helixtrans-57.5-40.1170.6-70.5-79.6-5.400111.1Y34 L35 L36 I41Y34-Q38 PolarHBondContact O-N 3.36Å; Y34-Q38 PolarHBondContact OH-NE2 3.15Å; L35-Q38 PolarHBondContact O-N 2.77Å; L36-Q38 VanDerWaalsContact C-N 3.34Å; Q38-I41 PolarHBondContact O-N 2.77Å
39K39Very low39.1Very low64 Ų64121.5 Ų121.528%0.27857%0.568SS.*Hα-helixtrans-70.3-33.5178.7-163179.9-176-179.40114.2L36 K37 I41 E42 D43L36-K39 WeakPolarHBondContact O-CB 3.49Å; L36-K39 PolarHBondContact O-N 2.87Å; L36-K39 VanDerWaalsContact O-N 3.16Å; K37-K39 PolarHBondContact O-N 2.99Å; K39-I41 PolarHBondContact O-N 2.88Å; K39-I41 VanDerWaalsContact O-N 3.15Å; K39-E42 PolarHBondContact O-N 2.74Å; K39-D43 WeakPolarHBondContact CE-OD2 3.27Å; K39-D43 PolarHBondContact O-N 3.21Å
40K36.2Very low38.3Very low158 Ų158129 Ų12969%0.68759%0.591SS**Hα-helixtrans-58.3-27.7175.6-92.5-168.9176.5-1750112.8L36 K37 E42L36-K40 PolarHBondContact O-N 3.26Å; K37-K40 PolarHBondContact O-N 2.77Å; K40-E42 VanDerWaalsContact C-N 3.29Å
41I40.2Very low37.5Very low137 Ų137137.2 Ų137.270%0.70362%0.623SS**Hα-helixtrans-71.5-26.2176.1-60176.6000111.2Q38 K39Q38-I41 PolarHBondContact O-N 2.77Å; K39-I41 PolarHBondContact O-N 2.88Å; K39-I41 VanDerWaalsContact O-N 3.15Å
42E36.5Very low36.5Very low150 Ų150139 Ų13970%0.70163%0.628SS**Hα-helixtrans-91.8-35.9179.6-66.6-176162.700113.1K39 K40 E44K39-E42 PolarHBondContact O-N 2.74Å; K40-E42 VanDerWaalsContact C-N 3.29Å; E42-E44 PolarHBondContact O-N 3.34Å
43D37.7Very low35.6Very low80 Ų80142.3 Ų142.343%0.42865%0.651SS.*Hα-helixtrans-82.9-9.5-171.2-81.9-16.1000115K39 K45 I46K39-D43 WeakPolarHBondContact CE-OD2 3.27Å; K39-D43 PolarHBondContact O-N 3.21Å; D43-K45 PolarHBondContact O-N 3.21Å; D43-I46 PolarHBondContact O-N 2.86Å; D43-I46 VanDerWaalsContact O-N 3.09Å
44E39.3Very low34.6Very low180 Ų180143.1 Ų143.184%0.84165%0.651SS**THydrogen-bonded Turntrans-61.2-3.4178.7-88.1-171.6176.900114.4E42E42-E44 PolarHBondContact O-N 3.34Å
45K36.8Very low33.5Very low194 Ų194145.1 Ų145.184%0.84366%0.662SS**THydrogen-bonded Turntrans-85.9-9.1172.1-81-175.3177.9176.10116D43D43-K45 PolarHBondContact O-N 3.21Å
46I32.9Very low32.8Very low138 Ų138150.9 Ų150.971%0.70869%0.688SS**SBendtrans-107.5109.6-173.2-54.4-176.6000112.1D43D43-I46 PolarHBondContact O-N 2.86Å; D43-I46 VanDerWaalsContact O-N 3.09Å
47K31.7Very low32.1Very low188 Ų188154.2 Ų154.282%0.81770%0.699SS**  trans-56.5139.9-175.1-76.2175.6174.8175.70114.4N49K47-N49 PolarHBondContact O-N 3.31Å
48K31.8Very low31.3Very low208 Ų208152.7 Ų152.790%0.90470%0.697SS**  trans-23.3106.5160.3-61.2173.2179.7177.30114.5
49N29.1Very low30.7Very low135 Ų135150.6 Ų150.672%0.72269%0.692SS**  trans-135134.5153-86.6-30.2000108.2K47 Y51K47-N49 PolarHBondContact O-N 3.31Å; N49-Y51 WeakPolarHBondContact O-CD2 3.19Å; N49-Y51 PolarHBondContact O-N 3.03Å
50Y25.3Very low30.4Very low249 Ų249152 Ų15298%0.97671%0.711SS**  trans-43.9109.2-175.9-109.5-111.4000112.4
51Y25.4Very low30.2Very low181 Ų181153.4 Ų153.471%0.7172%0.717SS**  trans-90.7123.4-174.8-93.6-93.8000110.8N49 P53N49-Y51 WeakPolarHBondContact O-CD2 3.19Å; N49-Y51 PolarHBondContact O-N 3.03Å; Y51-P53 WeakPolarHBondContact O-CD 3.28Å
52H25.3Very low30Very low146 Ų146148.6 Ų148.668%0.67670%0.695SS**  trans-99.4100.9166.7-121.365.5000108Y54H52-Y54 PolarHBondContact O-N 3.3Å; H52-Y54 VanDerWaalsContact O-N 3.13Å
53P26.4Very low30.2Very low94 Ų94144.8 Ų144.861%0.6168%0.679SS**G310 helixtrans-66.9-19.5-165.522.5-31.2000114.1Y51 K55Y51-P53 WeakPolarHBondContact O-CD 3.28Å; P53-K55 PolarHBondContact O-N 3.24Å
54Y23Very low30.5Very low191 Ų191143.4 Ų143.475%0.74967%0.673SS**G310 helixtrans-86.31-169.9-52.5-71.2000115.3H52H52-Y54 PolarHBondContact O-N 3.3Å; H52-Y54 VanDerWaalsContact O-N 3.13Å
55K23.5Very low30.9Very low183 Ų183140.6 Ų140.680%0.79666%0.664SS**G310 helixtrans-108.3-1.8-171.7-91.7-172.7179.61790116.1P53P53-K55 PolarHBondContact O-N 3.24Å
56Q23.5Very low31.3Very low139 Ų139136.9 Ų136.965%0.6565%0.653SS**  trans-95.3109.9176.1-94177.1-19.300110.2L58Q56-L58 VanDerWaalsContact C-N 3.34Å; Q56-L58 PolarHBondContact O-N 3.28Å
57K28.2Very low32Very low169 Ų169131.3 Ų131.374%0.73563%0.625SS**  trans-43.2114.5134.7-85.9-176174.5-176.30104.4P59K57-P59 VanDerWaalsContact C-N 3.31Å; K57-P59 WeakPolarHBondContact O-CD 3.25Å
58L27.3Very low32.8Very low118 Ų118124.6 Ų124.662%0.61860%0.598SS**  trans-57.3105.3166.5-76168000103.9Q56 S60 S62Q56-L58 VanDerWaalsContact C-N 3.34Å; Q56-L58 PolarHBondContact O-N 3.28Å; L58-S60 PolarHBondContact O-N 3.3Å; L58-S62 WeakPolarHBondContact CB-OG 3.48Å; L58-S62 VanDerWaalsContact CD2-OG 3.32Å; L58-S62 WeakPolarHBondContact CD2-OG 3.42Å
59P26.4Very low33.9Very low60 Ų60119.1 Ų119.139%0.3958%0.579SS.*  trans-57.8142.4171.727.7-31.8000104.7K57 K61 S62K57-P59 VanDerWaalsContact C-N 3.31Å; K57-P59 WeakPolarHBondContact O-CD 3.25Å; P59-K61 HydrophobicContact CB-CB 4.3Å; P59-K61 HydrophobicContact CG-CB 4.44Å; P59-K61 PolarHBondContact O-N 3.46Å; P59-S62 WeakPolarHBondContact O-CB 3.14Å; P59-S62 PolarHBondContact O-N 2.88Å; P59-S62 PolarHBondContact O-OG 3.27Å
60S31.9Very low35Very low95 Ų95116.4 Ų116.466%0.66456%0.56SS**G310 helixtrans-44.8-31.8173.648.10000111.7L58 S62 I63L58-S60 PolarHBondContact O-N 3.3Å; S60-S62 VanDerWaalsContact C-N 3.27Å; S60-S62 PolarHBondContact O-N 2.86Å; S60-I63 PolarHBondContact O-N 2.91Å
61K33Very low36.2Very low187 Ų187106 Ų10681%0.81352%0.522SS*.G310 helixtrans-56.7-24172-62.6-172.4176.8-175.10116.8P59P59-K61 HydrophobicContact CB-CB 4.3Å; P59-K61 HydrophobicContact CG-CB 4.44Å; P59-K61 PolarHBondContact O-N 3.46Å
62S35.3Very low37.5Very low35 Ų35103.2 Ų103.225%0.24551%0.513CS..G310 helixtrans-83.5-24.6-178.664.40000113L58 P59 S60 T64L58-S62 WeakPolarHBondContact CB-OG 3.48Å; L58-S62 VanDerWaalsContact CD2-OG 3.32Å; L58-S62 WeakPolarHBondContact CD2-OG 3.42Å; P59-S62 WeakPolarHBondContact O-CB 3.14Å; P59-S62 PolarHBondContact O-N 2.88Å; P59-S62 PolarHBondContact O-OG 3.27Å; S60-S62 VanDerWaalsContact C-N 3.27Å; S60-S62 PolarHBondContact O-N 2.86Å; S62-T64 PolarHBondContact O-N 3.22Å
63I41Very low39Very low70 Ų70102.9 Ų102.936%0.35951%0.509SS..SBendtrans-81.297163.4-54.8178.7000104.3S60 D65 V67 I68S60-I63 PolarHBondContact O-N 2.91Å; I63-D65 PolarHBondContact O-N 2.73Å; I63-V67 HydrophobicContact CG2-CB 3.88Å; I63-V67 HydrophobicContact CG2-CG1 3.75Å; I63-I68 HydrophobicContact CB-CD1 4.41Å; I63-I68 HydrophobicContact CB-CG1 4.31Å; I63-I68 HydrophobicContact CG2-CD1 4.25Å; I63-I68 HydrophobicContact CG2-CG1 3.62Å
64T44.2Very low40.2Very low51 Ų51100 Ų10031%0.31349%0.489SS..  trans-51.1142-178.747.30000110.1S62 L66 V67 I68S62-T64 PolarHBondContact O-N 3.22Å; T64-L66 PolarHBondContact O-N 2.95Å; T64-V67 PolarHBondContact O-N 2.96Å; T64-I68 PolarHBondContact O-N 2.97Å
65D47.3Very low41.6Very low122 Ų12291.7 Ų91.765%0.65246%0.458SS*.Hα-helixtrans-49.1-31.3177.5-65.5-36.5000111.7I63 V67 I68 D69I63-D65 PolarHBondContact O-N 2.73Å; D65-V67 PolarHBondContact O-N 3.46Å; D65-I68 CarbonylContact O-C 3.58Å; D65-I68 PolarHBondContact O-N 2.9Å; D65-D69 WeakPolarHBondContact O-CB 3.13Å; D65-D69 PolarHBondContact O-N 2.79Å
66L45.7Very low43.2Very low116 Ų11689.1 Ų89.161%0.60745%0.447SS*.Hα-helixtrans-58.3-40.9173.5-169143.2000114.4L35 T64 K70L35-L66 HydrophobicContact CD2-CD2 4.11Å; T64-L66 PolarHBondContact O-N 2.95Å; L66-K70 VanDerWaalsContact O-CB 3.23Å; L66-K70 WeakPolarHBondContact O-CB 3.34Å; L66-K70 PolarHBondContact O-N 3.41Å
67V46Very low44.7Very low21 Ų2185.8 Ų85.813%0.12743%0.434CS..Hα-helixtrans-72.4-43.8176.3173.60000109.4L35 I63 T64 D65 D69 K70 L71L35-V67 HydrophobicContact CD1-CG2 4.43Å; I63-V67 HydrophobicContact CG2-CB 3.88Å; I63-V67 HydrophobicContact CG2-CG1 3.75Å; T64-V67 PolarHBondContact O-N 2.96Å; D65-V67 PolarHBondContact O-N 3.46Å; V67-D69 VanDerWaalsContact C-N 3.34Å; V67-D69 PolarHBondContact O-N 3.41Å; V67-K70 PolarHBondContact O-N 3.35Å; V67-L71 HydrophobicContact CG1-CD1 3.8Å; V67-L71 HydrophobicContact CG1-CG 4.28Å; V67-L71 WeakPolarHBondContact O-CB 3.23Å; V67-L71 WeakPolarHBondContact O-CD1 3.49Å; V67-L71 WeakPolarHBondContact O-CG 3.45Å; V67-L71 PolarHBondContact O-N 2.87Å
68I49.8Very low45.8Very low46 Ų4679.6 Ų79.624%0.23641%0.406CS..Hα-helixtrans-61.3-44.4177.4-60.8-179000110.8I63 T64 D65 L71 K72I63-I68 HydrophobicContact CB-CD1 4.41Å; I63-I68 HydrophobicContact CB-CG1 4.31Å; I63-I68 HydrophobicContact CG2-CD1 4.25Å; I63-I68 HydrophobicContact CG2-CG1 3.62Å; T64-I68 PolarHBondContact O-N 2.97Å; D65-I68 CarbonylContact O-C 3.58Å; D65-I68 PolarHBondContact O-N 2.9Å; I68-L71 PolarHBondContact O-N 3.4Å; I68-K72 HydrophobicContact CG2-CD 4.06Å; I68-K72 HydrophobicContact CG2-CG 4.48Å; I68-K72 WeakPolarHBondContact O-CB 3.34Å; I68-K72 VanDerWaalsContact O-CG 3.28Å; I68-K72 WeakPolarHBondContact O-CG 3.19Å; I68-K72 PolarHBondContact O-N 2.83Å
69D54Low47.2Very low94 Ų9478.2 Ų78.250%0.50340%0.396SS..Hα-helixtrans-68.5-40.2180-75.7-13.6000111.5D65 V67 K72 K73D65-D69 WeakPolarHBondContact O-CB 3.13Å; D65-D69 PolarHBondContact O-N 2.79Å; V67-D69 VanDerWaalsContact C-N 3.34Å; V67-D69 PolarHBondContact O-N 3.41Å; D69-K72 PolarHBondContact O-N 2.89Å; D69-K73 VanDerWaalsContact O-CB 3.28Å; D69-K73 WeakPolarHBondContact O-CB 2.96Å; D69-K73 PolarHBondContact O-N 3.46Å
70K51.5Low48.8Very low77 Ų7781.2 Ų81.234%0.33540%0.403SS..Hα-helixtrans-62.8-47.1173.3-171176.7-179.2-171.10110.9M30 L35 L66 V67 K72 K73 D74M30-K70 HydrophobicContact CE-CD 4.12Å; M30-K70 HydrophobicContact CE-CG 4.14Å; L35-K70 HydrophobicContact CD2-CD 4.39Å; L66-K70 VanDerWaalsContact O-CB 3.23Å; L66-K70 WeakPolarHBondContact O-CB 3.34Å; L66-K70 PolarHBondContact O-N 3.41Å; V67-K70 PolarHBondContact O-N 3.35Å; K70-K72 PolarHBondContact O-N 2.82Å; K70-K73 PolarHBondContact O-N 2.71Å; K70-D74 WeakPolarHBondContact O-CB 3.41Å; K70-D74 VanDerWaalsContact O-CG 3.29Å; K70-D74 PolarHBondContact O-N 3.39Å
71L50.5Low49.9Very low32 Ų3282.1 Ų82.117%0.16840%0.397CS..Hα-helixtrans-57.6-47.9175.7-71.5168.9000111.3Y13 M30 V67 I68 K73 D74 T75Y13-L71 HydrophobicContact CD1-CD2 3.99Å; Y13-L71 HydrophobicContact CD2-CD2 3.42Å; Y13-L71 VanDerWaalsContact CD2-CD2 3.42Å; Y13-L71 HydrophobicContact CE1-CD2 3.87Å; Y13-L71 HydrophobicContact CE2-CD2 3.31Å; Y13-L71 HydrophobicContact CG-CD2 3.72Å; Y13-L71 VanDerWaalsContact CZ-CD2 3.49Å; M30-L71 HydrophobicContact CE-CD2 3.92Å; M30-L71 HydrophobicContact SD-CD2 4.23Å; V67-L71 HydrophobicContact CG1-CD1 3.8Å; V67-L71 HydrophobicContact CG1-CG 4.28Å; V67-L71 WeakPolarHBondContact O-CB 3.23Å; V67-L71 WeakPolarHBondContact O-CD1 3.49Å; V67-L71 WeakPolarHBondContact O-CG 3.45Å; V67-L71 PolarHBondContact O-N 2.87Å; I68-L71 PolarHBondContact O-N 3.4Å; L71-K73 VanDerWaalsContact C-N 3.35Å; L71-K73 PolarHBondContact O-N 3.23Å; L71-D74 PolarHBondContact O-N 2.79Å; L71-T75 WeakPolarHBondContact O-CB 3.38Å; L71-T75 PolarHBondContact O-N 3Å; L71-T75 PolarHBondContact O-OG1 3.26Å
72K53.2Low50.7Low121 Ų12176.9 Ų76.953%0.52637%0.374SS..Hα-helixtrans-60-42.5176.3-76.6172.6178.1174.20112.5I68 D69 K70 K76I68-K72 HydrophobicContact CG2-CD 4.06Å; I68-K72 HydrophobicContact CG2-CG 4.48Å; I68-K72 WeakPolarHBondContact O-CB 3.34Å; I68-K72 VanDerWaalsContact O-CG 3.28Å; I68-K72 WeakPolarHBondContact O-CG 3.19Å; I68-K72 PolarHBondContact O-N 2.83Å; D69-K72 PolarHBondContact O-N 2.89Å; K70-K72 PolarHBondContact O-N 2.82Å; K72-K76 WeakPolarHBondContact O-CB 3.27Å; K72-K76 PolarHBondContact O-N 3.38Å
73K57.4Low51.8Low139 Ų13977.7 Ų77.760%0.60438%0.38SS*.Hα-helixtrans-67-42.7179.9-173.3179.6179.2-177.60111.6D69 K70 L71 K76 N77D69-K73 VanDerWaalsContact O-CB 3.28Å; D69-K73 WeakPolarHBondContact O-CB 2.96Å; D69-K73 PolarHBondContact O-N 3.46Å; K70-K73 PolarHBondContact O-N 2.71Å; L71-K73 VanDerWaalsContact C-N 3.35Å; L71-K73 PolarHBondContact O-N 3.23Å; K73-K76 PolarHBondContact O-N 3.26Å; K73-N77 WeakPolarHBondContact O-CB 3.48Å; K73-N77 PolarHBondContact O-N 3.35Å
74D52Low52.5Low33 Ų3379.3 Ų79.318%0.17639%0.388CS..Hα-helixtrans-68.3-43179.5-68-15.5000110.3M30 K70 L71 K76 N77 Y78M30-D74 WeakPolarHBondContact CE-OD2 3.32Å; K70-D74 WeakPolarHBondContact O-CB 3.41Å; K70-D74 VanDerWaalsContact O-CG 3.29Å; K70-D74 PolarHBondContact O-N 3.39Å; L71-D74 PolarHBondContact O-N 2.79Å; D74-K76 PolarHBondContact O-N 2.97Å; D74-N77 PolarHBondContact O-N 2.94Å; D74-Y78 VanDerWaalsContact O-CB 3.31Å; D74-Y78 WeakPolarHBondContact O-CB 3.28Å; D74-Y78 PolarHBondContact O-N 3.49Å
75T51.7Low52.9Low17 Ų1780.6 Ų80.610%0.10439%0.392CS..Hα-helixtrans-55.5-49.2171-59.50000111.7Y13 L71 N77 Y78 E79Y13-T75 PolarHBondContact OH-OG1 3.36Å; L71-T75 WeakPolarHBondContact O-CB 3.38Å; L71-T75 PolarHBondContact O-N 3Å; L71-T75 PolarHBondContact O-OG1 3.26Å; T75-N77 PolarHBondContact O-N 2.83Å; T75-Y78 WeakPolarHBondContact O-CB 3.41Å; T75-Y78 PolarHBondContact O-N 2.99Å; T75-E79 WeakPolarHBondContact O-CG 2.91Å; T75-E79 PolarHBondContact O-N 2.85Å
76K57.1Low53.2Low129 Ų12978.5 Ų78.556%0.56138%0.381SS*.Hα-helixtrans-65.3-37.9-179.5-174.4172.6-174.2169.30113.1K72 K73 D74 Y78 K80K72-K76 WeakPolarHBondContact O-CB 3.27Å; K72-K76 PolarHBondContact O-N 3.38Å; K73-K76 PolarHBondContact O-N 3.26Å; D74-K76 PolarHBondContact O-N 2.97Å; K76-Y78 VanDerWaalsContact C-N 3.31Å; K76-K80 WeakPolarHBondContact O-CG 3.35Å; K76-K80 PolarHBondContact O-N 2.97Å
77N54.6Low53.6Low70 Ų7080.6 Ų80.637%0.37439%0.386SS..Hα-helixtrans-65.3-40.4174.8-79.5-18.5000111K73 D74 T75 K80 Q81K73-N77 WeakPolarHBondContact O-CB 3.48Å; K73-N77 PolarHBondContact O-N 3.35Å; D74-N77 PolarHBondContact O-N 2.94Å; T75-N77 PolarHBondContact O-N 2.83Å; N77-K80 WeakPolarHBondContact O-CB 3.13Å; N77-K80 PolarHBondContact O-N 2.75Å; N77-Q81 WeakPolarHBondContact O-CG 3.16Å; N77-Q81 PolarHBondContact O-N 2.91Å
78Y52.7Low53.7Low39 Ų3984.3 Ų84.315%0.15341%0.408CS..Hα-helixtrans-66.8-43.1178.1-174.1-101.1000112.3H15 D74 T75 K76 K80 Q81 K82 Y102H15-Y78 HydrophobicContact CB-CE2 4.42Å; D74-Y78 VanDerWaalsContact O-CB 3.31Å; D74-Y78 WeakPolarHBondContact O-CB 3.28Å; D74-Y78 PolarHBondContact O-N 3.49Å; T75-Y78 WeakPolarHBondContact O-CB 3.41Å; T75-Y78 PolarHBondContact O-N 2.99Å; K76-Y78 VanDerWaalsContact C-N 3.31Å; Y78-K80 VanDerWaalsContact C-N 3.26Å; Y78-K80 PolarHBondContact O-N 3.17Å; Y78-Q81 WeakPolarHBondContact O-CB 3.34Å; Y78-Q81 PolarHBondContact O-N 3.3Å; Y78-K82 PolarHBondContact O-N 3.38Å; Y78-Y102 HydrophobicContact CE1-CD1 4.47Å; Y78-Y102 WeakPolarHBondContact OH-CD1 3.15Å
79E55.6Low53.3Low88 Ų8885.1 Ų85.141%0.41142%0.415SS..Hα-helixtrans-58-37.9172.9-75.1172177.200112.7T75 S83T75-E79 WeakPolarHBondContact O-CG 2.91Å; T75-E79 PolarHBondContact O-N 2.85Å; E79-S83 PolarHBondContact O-N 2.88Å
80K60.6Low52.9Low123 Ų12384.6 Ų84.654%0.53542%0.417SS..Hα-helixtrans-64.3-43.6172.8-73.8177.1177.7-176.30111.9K76 N77 Y78 S83 I84K76-K80 WeakPolarHBondContact O-CG 3.35Å; K76-K80 PolarHBondContact O-N 2.97Å; N77-K80 WeakPolarHBondContact O-CB 3.13Å; N77-K80 PolarHBondContact O-N 2.75Å; Y78-K80 VanDerWaalsContact C-N 3.26Å; Y78-K80 PolarHBondContact O-N 3.17Å; K80-S83 PolarHBondContact O-N 3.23Å; K80-I84 WeakPolarHBondContact O-CG1 3.2Å; K80-I84 PolarHBondContact O-N 3.2Å; K80-I84 VanDerWaalsContact O-N 3.12Å
81Q53.8Low52.4Low114 Ų11486.2 Ų86.253%0.53343%0.429SS..Hα-helixtrans-64-44.3177.3-71.81770.400111.4N77 Y78 S83 I84 I85N77-Q81 WeakPolarHBondContact O-CG 3.16Å; N77-Q81 PolarHBondContact O-N 2.91Å; Y78-Q81 WeakPolarHBondContact O-CB 3.34Å; Y78-Q81 PolarHBondContact O-N 3.3Å; Q81-S83 PolarHBondContact O-N 3.43Å; Q81-I84 WeakPolarHBondContact O-CB 3.43Å; Q81-I84 PolarHBondContact O-N 2.91Å; Q81-I84 VanDerWaalsContact O-N 3.11Å; Q81-I85 WeakPolarHBondContact O-CG1 3.35Å; Q81-I85 PolarHBondContact O-N 3.43Å
82K51.3Low52.1Low77 Ų7790.6 Ų90.634%0.33545%0.451SS..Hα-helixtrans-53.5-50.7171.9176.8-177.6173.1-176.30111.5Y78 I84 I85 D86 Y102Y78-K82 PolarHBondContact O-N 3.38Å; K82-I84 PolarHBondContact O-N 2.88Å; K82-I85 PolarHBondContact O-N 3.14Å; K82-I85 VanDerWaalsContact O-N 3.1Å; K82-D86 WeakPolarHBondContact CE-OD2 3.46Å; K82-D86 WeakPolarHBondContact CG-OD2 3.45Å; K82-D86 WeakPolarHBondContact O-CB 3.41Å; K82-D86 PolarHBondContact O-N 2.98Å; K82-Y102 HydrophobicContact CD-CD2 3.58Å; K82-Y102 HydrophobicContact CD-CE2 4.12Å; K82-Y102 HydrophobicContact CD-CG 4.15Å; K82-Y102 HydrophobicContact CG-CD2 3.81Å; K82-Y102 HydrophobicContact CG-CE2 3.85Å; K82-Y102 HydrophobicContact CG-CG 4.46Å
83S57.9Low51.5Low52 Ų5291.2 Ų91.236%0.36446%0.46SS..Hα-helixtrans-60.7-31.9179.4-172.30000113E79 K80 Q81 K87E79-S83 PolarHBondContact O-N 2.88Å; K80-S83 PolarHBondContact O-N 3.23Å; Q81-S83 PolarHBondContact O-N 3.43Å; S83-K87 WeakPolarHBondContact O-CB 3.46Å; S83-K87 WeakPolarHBondContact O-CD 3.48Å; S83-K87 VanDerWaalsContact O-CG 3.22Å; S83-K87 WeakPolarHBondContact O-CG 3.31Å; S83-K87 PolarHBondContact O-N 3.01Å
84I56.3Low50.5Low105 Ų10590.8 Ų90.854%0.53846%0.461SS..Hα-helixtrans-70.3-48.6173.9-66.1163.4000110K80 Q81 K82 D86 K87 T88K80-I84 WeakPolarHBondContact O-CG1 3.2Å; K80-I84 PolarHBondContact O-N 3.2Å; K80-I84 VanDerWaalsContact O-N 3.12Å; Q81-I84 WeakPolarHBondContact O-CB 3.43Å; Q81-I84 PolarHBondContact O-N 2.91Å; Q81-I84 VanDerWaalsContact O-N 3.11Å; K82-I84 PolarHBondContact O-N 2.88Å; I84-D86 PolarHBondContact O-N 3.2Å; I84-K87 PolarHBondContact O-N 2.88Å; I84-T88 WeakPolarHBondContact O-CB 3.28Å; I84-T88 PolarHBondContact O-N 3.42Å; I84-T88 PolarHBondContact O-OG1 3.45Å
85I52.3Low50.3Low77 Ų7793.8 Ų93.840%0.39548%0.482SS..Hα-helixtrans-59.8-49.8179.9-65.1165.7000110.6Q81 K82 K87 T88 V89Q81-I85 WeakPolarHBondContact O-CG1 3.35Å; Q81-I85 PolarHBondContact O-N 3.43Å; K82-I85 PolarHBondContact O-N 3.14Å; K82-I85 VanDerWaalsContact O-N 3.1Å; I85-K87 PolarHBondContact O-N 2.92Å; I85-K87 VanDerWaalsContact O-N 3.15Å; I85-T88 PolarHBondContact O-N 2.95Å; I85-V89 HydrophobicContact CG2-CG2 4.35Å; I85-V89 PolarHBondContact O-N 3.35Å
86D53.2Low49.8Very low79 Ų79100.4 Ų100.442%0.42251%0.511SS..Hα-helixtrans-59.6-29.5179.9-68.3-16.7000112.3K82 I84K82-D86 WeakPolarHBondContact CE-OD2 3.46Å; K82-D86 WeakPolarHBondContact CG-OD2 3.45Å; K82-D86 WeakPolarHBondContact O-CB 3.41Å; K82-D86 PolarHBondContact O-N 2.98Å; I84-D86 PolarHBondContact O-N 3.2Å
87K53.5Low48.9Very low160 Ų16097.9 Ų97.970%0.69650%0.503SS*.Hα-helixtrans-83-33.1174.4-74.7175-178.3174.30113.7S83 I84 I85S83-K87 WeakPolarHBondContact O-CB 3.46Å; S83-K87 WeakPolarHBondContact O-CD 3.48Å; S83-K87 VanDerWaalsContact O-CG 3.22Å; S83-K87 WeakPolarHBondContact O-CG 3.31Å; S83-K87 PolarHBondContact O-N 3.01Å; I84-K87 PolarHBondContact O-N 2.88Å; I85-K87 PolarHBondContact O-N 2.92Å; I85-K87 VanDerWaalsContact O-N 3.15Å
88T47.9Very low48.6Very low99 Ų99100.1 Ų100.161%0.60751%0.511SS*.Hα-helixtrans-88.4-10.2-172.3-41.30000112.4I84 I85 P90I84-T88 WeakPolarHBondContact O-CB 3.28Å; I84-T88 PolarHBondContact O-N 3.42Å; I84-T88 PolarHBondContact O-OG1 3.45Å; I85-T88 PolarHBondContact O-N 2.95Å; T88-P90 WeakPolarHBondContact O-CD 3.4Å
89V43.3Very low48.4Very low63 Ų63104.7 Ų104.738%0.38253%0.534SS..SBendtrans-101.382.2167.3-170.80000107.3I85 N91I85-V89 HydrophobicContact CG2-CG2 4.35Å; I85-V89 PolarHBondContact O-N 3.35Å; V89-N91 PolarHBondContact O-N 3.24Å
90P44.1Very low48Very low82 Ų82102.5 Ų102.553%0.53252%0.524SS..  trans-70130177.85.515.5000105.6T88 I92T88-P90 WeakPolarHBondContact O-CD 3.4Å; P90-I92 HydrophobicContact CB-CD1 4.06Å; P90-I92 HydrophobicContact CB-CG1 3.92Å; P90-I92 HydrophobicContact CG-CD1 4.01Å; P90-I92 HydrophobicContact CG-CG1 4.4Å; P90-I92 WeakPolarHBondContact O-CG1 3.41Å; P90-I92 PolarHBondContact O-N 3.09Å
91N40.5Very low47.4Very low112 Ų112101.5 Ų101.560%0.59952%0.521SS*.  trans-62.667.8178.6-172.74.5000110.6V89 H94V89-N91 PolarHBondContact O-N 3.24Å; N91-H94 VanDerWaalsContact OD1-C 3.31Å; N91-H94 PolarHBondContact OD1-O 2.88Å
92I44.2Very low47.2Very low123 Ų12397.9 Ų97.963%0.63150%0.502SS*.  trans-80.6-20.1-167.2-70.5172.7000111.7P90P90-I92 HydrophobicContact CB-CD1 4.06Å; P90-I92 HydrophobicContact CB-CG1 3.92Å; P90-I92 HydrophobicContact CG-CD1 4.01Å; P90-I92 HydrophobicContact CG-CG1 4.4Å; P90-I92 WeakPolarHBondContact O-CG1 3.41Å; P90-I92 PolarHBondContact O-N 3.09Å
93N41.2Very low47.1Very low134 Ų13494.9 Ų94.972%0.71749%0.494SS*.SBendtrans-148.90.5-180-80.5-48.1000118.7
94H37.3Very low46.6Very low131 Ų13193.8 Ų93.861%0.60649%0.485SS*.  trans-151.998.8176.5-72106.4000112.8N91 H96 L97N91-H94 VanDerWaalsContact OD1-C 3.31Å; N91-H94 PolarHBondContact OD1-O 2.88Å; H94-H96 PolarHBondContact O-N 2.82Å; H94-L97 HydrophobicContact CB-CB 4.4Å; H94-L97 HydrophobicContact CB-CD1 4.3Å
95P46.6Very low46.2Very low95 Ų9589 Ų8962%0.61746%0.461SS*.THydrogen-bonded Turntrans-66.1-3.4-17924.3-31.9000115.2
96H41.6Very low45.9Very low157 Ų15788.3 Ų88.373%0.72746%0.458SS*.THydrogen-bonded Turntrans-102.21.1-174.2-54.3-58.8000115.2H94H94-H96 PolarHBondContact O-N 2.82Å
97L38.6Very low45.5Very low75 Ų7586.6 Ų86.639%0.39345%0.448SS..SBendtrans-121.96-156-107.5151.6000118.4N21 H94N21-L97 WeakPolarHBondContact ND2-CD2 3.47Å; N21-L97 WeakPolarHBondContact OD1-CD2 3.47Å; H94-L97 HydrophobicContact CB-CB 4.4Å; H94-L97 HydrophobicContact CB-CD1 4.3Å
98Q47.4Very low45.1Very low117 Ų11782.6 Ų82.655%0.54743%0.433SS..  trans-140.558.1-176.9-74.7-169.8200113.5H100Q98-H100 VanDerWaalsContact CB-CE1 3.48Å; Q98-H100 WeakPolarHBondContact CB-CE1 3.47Å; Q98-H100 WeakPolarHBondContact CB-ND1 3.45Å; Q98-H100 VanDerWaalsContact CD-CE1 3.4Å; Q98-H100 VanDerWaalsContact CG-CE1 3.47Å; Q98-H100 WeakPolarHBondContact CG-CE1 3.44Å; Q98-H100 PolarHBondContact O-N 3.3Å; Q98-H100 PolarHBondContact O-ND1 3.19Å; Q98-H100 PolarHBondContact OE1-CE1 3.33Å
99H48.5Very low44.7Very low136 Ų13680.6 Ų80.663%0.6342%0.421SS*.  trans-71.577.3157.8-66.8-75.7000108.8H101H99-H101 PolarHBondContact O-CD2 3.06Å; H99-H101 PolarHBondContact O-N 3.04Å
100H48.5Very low44.4Very low42 Ų4280 Ų8019%0.19441%0.414CS..  trans-74.2108.1169.1-64.288.8000107.9K18 D19 Q98 Y102K18-H100 WeakPolarHBondContact O-CA 3.2Å; D19-H100 IonicContact OD1-CD2 3.14Å; D19-H100 PolarHBondContact OD1-CD2 3.33Å; D19-H100 IonicContact OD1-NE2 3.98Å; D19-H100 IonicContact OD2-CD2 3.2Å; D19-H100 IonicContact OD2-NE2 3.63Å; Q98-H100 VanDerWaalsContact CB-CE1 3.48Å; Q98-H100 WeakPolarHBondContact CB-CE1 3.47Å; Q98-H100 WeakPolarHBondContact CB-ND1 3.45Å; Q98-H100 VanDerWaalsContact CD-CE1 3.4Å; Q98-H100 VanDerWaalsContact CG-CE1 3.47Å; Q98-H100 WeakPolarHBondContact CG-CE1 3.44Å; Q98-H100 PolarHBondContact O-N 3.3Å; Q98-H100 PolarHBondContact O-ND1 3.19Å; Q98-H100 PolarHBondContact OE1-CE1 3.33Å; H100-Y102 HydrophobicContact CB-CD2 4.16Å; H100-Y102 HydrophobicContact CB-CE1 4.42Å; H100-Y102 HydrophobicContact CB-CE2 3.31Å; H100-Y102 VanDerWaalsContact CB-CZ 3.48Å; H100-Y102 WeakPolarHBondContact CB-OH 3.49Å; H100-Y102 WeakPolarHBondContact O-CD2 3.48Å
101H48.5Very low44Very low101 Ų10181 Ų8147%0.46842%0.415SS..EExtended strand (participates in β ladder)trans-94.7132.2172.4-67.1-85.9000108.4W16 H17 K18 H99W16-H101 HydrophobicContact CH2-CB 4.36Å; W16-H101 HydrophobicContact CZ3-CB 3.9Å; W16-H101 WeakPolarHBondContact CZ3-O 3.35Å; H17-H101 CarbonylContact C-O 3.49Å; H17-H101 VanDerWaalsContact CA-O 3.32Å; H17-H101 WeakPolarHBondContact CA-O 3.41Å; K18-H101 HydrophobicContact CB-CB 4.36Å; K18-H101 PolarHBondContact N-O 3.29Å; K18-H101 PolarHBondContact O-N 3.03Å; H99-H101 PolarHBondContact O-CD2 3.06Å; H99-H101 PolarHBondContact O-N 3.04Å
102Y49.6Very low43.6Very low38 Ų3884.3 Ų84.315%0.14942%0.424CS..EExtended strand (participates in β ladder)trans-128143.3-179.1-55.7-86.7000108.8W16 H17 Y78 K82 H100W16-Y102 WeakPolarHBondContact O-CA 3.32Å; H17-Y102 HydrophobicContact CB-CD1 3.39Å; H17-Y102 HydrophobicContact CB-CE1 3.65Å; H17-Y102 HydrophobicContact CB-CG 4.44Å; Y78-Y102 HydrophobicContact CE1-CD1 4.47Å; Y78-Y102 WeakPolarHBondContact OH-CD1 3.15Å; K82-Y102 HydrophobicContact CD-CD2 3.58Å; K82-Y102 HydrophobicContact CD-CE2 4.12Å; K82-Y102 HydrophobicContact CD-CG 4.15Å; K82-Y102 HydrophobicContact CG-CD2 3.81Å; K82-Y102 HydrophobicContact CG-CE2 3.85Å; K82-Y102 HydrophobicContact CG-CG 4.46Å; H100-Y102 HydrophobicContact CB-CD2 4.16Å; H100-Y102 HydrophobicContact CB-CE1 4.42Å; H100-Y102 HydrophobicContact CB-CE2 3.31Å; H100-Y102 VanDerWaalsContact CB-CZ 3.48Å; H100-Y102 WeakPolarHBondContact CB-OH 3.49Å; H100-Y102 WeakPolarHBondContact O-CD2 3.48Å
103G48.9Very low43.4Very low15 Ų1583.9 Ų83.916%0.15542%0.415CS..EExtended strand (participates in β ladder)trans-162.3174.8174.800000112.4W16W16-G103 PolarHBondContact N-O 3.32Å; W16-G103 PolarHBondContact O-N 2.94Å
104T46.3Very low42.7Very low28 Ų2883.9 Ų83.917%0.17242%0.42CS..EExtended strand (participates in β ladder)trans-125.8147.6176.9-23.60000110.8Y13 V14 H15Y13-T104 HydrophobicContact CD1-CG2 4.1Å; Y13-T104 HydrophobicContact CD2-CG2 4.1Å; Y13-T104 HydrophobicContact CE1-CG2 3.4Å; Y13-T104 HydrophobicContact CE2-CG2 3.37Å; Y13-T104 HydrophobicContact CG-CG2 4.44Å; Y13-T104 WeakPolarHBondContact OH-CG2 3.41Å; V14-T104 WeakPolarHBondContact O-CA 3.44Å; V14-T104 WeakPolarHBondContact O-CG2 3.19Å; H15-T104 HydrophobicContact CB-CG2 4.5Å; H15-T104 VanDerWaalsContact CE1-CG2 3.48Å; H15-T104 WeakPolarHBondContact CE1-CG2 3.5Å; H15-T104 WeakPolarHBondContact ND1-CG2 3.31Å
105S49.1Very low42.4Very low6 Ų680 Ų804%0.04241%0.408CS..EExtended strand (participates in β ladder)trans-143147-174.8-65.80000110.5V14 W16 I117V14-S105 PolarHBondContact N-O 2.77Å; V14-S105 PolarHBondContact O-N 2.9Å; W16-S105 PolarHBondContact NE1-OG 3.44Å; S105-I117 WeakPolarHBondContact OG-CG2 3.39Å
106L44.8Very low41.7Very low62 Ų6280.6 Ų80.633%0.32541%0.405SS..EExtended strand (participates in β ladder)trans-104.5112171.2-168.975.7000107.3I11 Y13 I108I11-L106 HydrophobicContact CG2-CD1 3.47Å; I11-L106 VanDerWaalsContact CG2-CD1 3.47Å; I11-L106 HydrophobicContact CG2-CD2 4.09Å; I11-L106 HydrophobicContact CG2-CG 3.73Å; Y13-L106 HydrophobicContact CD2-CD1 4.31Å; L106-I108 HydrophobicContact CD2-CD1 4.31Å; L106-I108 HydrophobicContact CD2-CG1 4.39Å; L106-I108 HydrophobicContact CG-CG1 4.45Å
107I46Very low41.2Very low43 Ų4374.9 Ų74.922%0.22138%0.379CS..EExtended strand (participates in β ladder)trans-92.8126.8175-59.6-179.2000107.4I11 E12 V14I11-I107 CarbonylContact C-O 3.59Å; I11-I107 VanDerWaalsContact CA-O 3.25Å; I11-I107 WeakPolarHBondContact CA-O 3.44Å; E12-I107 HydrophobicContact CB-CB 4.45Å; E12-I107 PolarHBondContact N-O 3.33Å; E12-I107 PolarHBondContact O-N 3.4Å; V14-I107 HydrophobicContact CB-CD1 4.4Å; V14-I107 HydrophobicContact CG1-CD1 3.86Å; V14-I107 HydrophobicContact CG1-CG1 4.36Å; V14-I107 HydrophobicContact CG2-CD1 3.61Å; V14-I107 HydrophobicContact CG2-CG1 3.88Å
108I43.6Very low40.9Very low76 Ų7673.2 Ų73.239%0.3937%0.37SS..EExtended strand (participates in β ladder)trans-114.4109.4174.7-58.5176.2000106.5T9 I11 L106T9-I108 HydrophobicContact CG2-CG2 4.12Å; I11-I108 HydrophobicContact CG1-CB 4.5Å; I11-I108 HydrophobicContact CG1-CG1 4.1Å; I11-I108 HydrophobicContact CG1-CG2 4.15Å; I11-I108 HydrophobicContact CG2-CG1 4.12Å; L106-I108 HydrophobicContact CD2-CD1 4.31Å; L106-I108 HydrophobicContact CD2-CG1 4.39Å; L106-I108 HydrophobicContact CG-CG1 4.45Å
109T39.1Very low40.1Very low57 Ų5771.3 Ų71.335%0.3538%0.382SS..EExtended strand (participates in β ladder)trans-105.4126.6179.2-56.40000108.8T9 S10T9-T109 CarbonylContact C-O 3.59Å; T9-T109 WeakPolarHBondContact CA-O 2.96Å; S10-T109 PolarHBondContact N-O 3.4Å; S10-T109 PolarHBondContact O-N 3.45Å; S10-T109 VanDerWaalsContact O-O 3.05Å; S10-T109 WeakPolarHBondContact OG-CB 3.09Å
110H38.3Very low39.1Very low49 Ų4973 Ų7323%0.22739%0.388CS..  trans-134.7149.6172.4-177.7-58.9000105.9T7 T9 K112 Y113T7-H110 WeakPolarHBondContact CB-NE2 3.41Å; T9-H110 PolarHBondContact OG1-CD2 3.2Å; H110-K112 PolarHBondContact O-N 2.98Å; H110-Y113 HydrophobicContact CB-CD2 4.13Å; H110-Y113 PolarHBondContact O-N 3.13Å
111D35.6Very low38.4Very low104 Ų10476.9 Ų76.956%0.55640%0.404SS*.THydrogen-bonded Turntrans-48.71.7-165.2-57-27.8000118.7S8S8-D111 PolarHBondContact OG-OD1 2.97Å; S8-D111 PolarHBondContact OG-OD2 2.88Å
112K30.9Very low37.4Very low181 Ų18180.3 Ų80.379%0.78742%0.418SS*.THydrogen-bonded Turntrans-135.513.7177-65-168176.3-173.40116H110H110-K112 PolarHBondContact O-N 2.98Å
113Y40.4Very low36.6Very low114 Ų11480.5 Ų80.545%0.44742%0.423SS..  trans-139130.5-171.9-49.5-76.2000112.6H110 L152H110-Y113 HydrophobicContact CB-CD2 4.13Å; H110-Y113 PolarHBondContact O-N 3.13Å; Y113-L152 HydrophobicContact CD1-CD1 3.37Å; Y113-L152 HydrophobicContact CD2-CD1 3.29Å; Y113-L152 HydrophobicContact CE1-CD1 3.66Å; Y113-L152 HydrophobicContact CE2-CD1 3.59Å; Y113-L152 HydrophobicContact CG-CD1 3.14Å; Y113-L152 HydrophobicContact CG-CG 4.43Å
114T27.6Very low35.7Very low134 Ų13486.5 Ų86.582%0.82245%0.451SS*.  trans-124.5140.1169.5-55.30000108.4
115S30.1Very low35.2Very low49 Ų4992.8 Ų92.834%0.34348%0.479SS..  trans-137.5144-173.7-58.10000108.7
116I32.6Very low34.8Very low108 Ų108100.8 Ų100.855%0.55452%0.521SS*.  trans-131126.5172.1-58.1179.1000108.9K120I116-K120 WeakPolarHBondContact CB-O 3.44Å; I116-K120 WeakPolarHBondContact CG2-O 3.41Å
117I31.3Very low34.2Very low37 Ų3799.2 Ų99.219%0.1952%0.52CS..  trans-114.9152.3-176.2-62.6168.6000106.1S105S105-I117 WeakPolarHBondContact OG-CG2 3.39Å
118N32Very low33.3Very low40 Ų40103.8 Ų103.821%0.21454%0.544CS..SBendtrans80.446-176.5-164.938.6000116.2W16 M24W16-N118 HydrophobicContact CD2-CB 3.93Å; W16-N118 HydrophobicContact CE3-CB 4.39Å; W16-N118 VanDerWaalsContact CE3-CG 3.5Å; W16-N118 HydrophobicContact CG-CB 4.35Å; W16-N118 HydrophobicContact CH2-CB 4.31Å; W16-N118 WeakPolarHBondContact CH2-ND2 3.35Å; W16-N118 WeakPolarHBondContact CH2-OD1 3.46Å; W16-N118 HydrophobicContact CZ2-CB 3.85Å; W16-N118 WeakPolarHBondContact CZ2-OD1 3.48Å; W16-N118 WeakPolarHBondContact CZ3-ND2 3.34Å; W16-N118 WeakPolarHBondContact CZ3-OD1 3.03Å; M24-N118 HydrophobicContact CE-CB 3.55Å; M24-N118 WeakPolarHBondContact CE-ND2 3.12Å; M24-N118 WeakPolarHBondContact CE-O 3.25Å; M24-N118 HydrophobicContact SD-CB 3.83Å
119G31Very low32.6Very low77 Ų77105.3 Ų105.379%0.79455%0.552SS**SBendtrans101.60.115400000116.5
120K26.6Very low31.9Very low171 Ų171111 Ų11174%0.74357%0.574SS**  trans-137.8105.7170.5-68.3-169178.2-178.80112.1I116I116-K120 WeakPolarHBondContact CB-O 3.44Å; I116-K120 WeakPolarHBondContact CG2-O 3.41Å
121K33.2Very low31.5Very low125 Ų125112.1 Ų112.154%0.54359%0.591SS.*  trans-80.6139.8174.8174.8-175.6176-174.50109.8T123 I129K121-T123 WeakPolarHBondContact CE-OG1 3.22Å; K121-I129 PolarHBondContact NZ-O 3.1Å; K121-I129 VanDerWaalsContact NZ-O 3.09Å
122K28.2Very low31Very low173 Ų173116 Ų11675%0.75260%0.603SS**  trans-138.2123.2151.7-164.1179178.5-1710109.5
123T32.5Very low30.7Very low41 Ų41116.3 Ų116.325%0.25261%0.608SS.*  trans-111.6137.5174.2-55.50000106K121 G127 I129K121-T123 WeakPolarHBondContact CE-OG1 3.22Å; T123-G127 VanDerWaalsContact CG2-O 3.31Å; T123-G127 WeakPolarHBondContact CG2-O 3.42Å; T123-I129 HydrophobicContact CG2-CD1 3.93Å; T123-I129 HydrophobicContact CG2-CG1 4.22Å
124D31.1Very low30.1Very low141 Ų141120.5 Ų120.575%0.75462%0.624SS**  trans-95.7133.4172.2-110.4-8.6000109.5D126 G127D124-D126 PolarHBondContact O-N 3.01Å; D124-G127 WeakPolarHBondContact O-CA 3.44Å
125E34.5Very low30.1Very low160 Ų160120.3 Ų120.375%0.74862%0.618SS**THydrogen-bonded Turntrans-95.769-144.6-65.3178.5167.200116.2
126D42.1Very low30.4Very low174 Ų174125.9 Ų125.993%0.9364%0.644SS**THydrogen-bonded Turntrans-128.617.2134.6-83.7-37.1000113.9D124D124-D126 PolarHBondContact O-N 3.01Å
127G31.2Very low30.4Very low30 Ų30128 Ų12831%0.30966%0.656SS.*  cis87.914.31300000116.3T123 D124T123-G127 VanDerWaalsContact CG2-O 3.31Å; T123-G127 WeakPolarHBondContact CG2-O 3.42Å; D124-G127 WeakPolarHBondContact O-CA 3.44Å
128I27.5Very low30.4Very low139 Ų139131.5 Ų131.571%0.71368%0.676SS**  trans-102.1107.4171.4-54.8178.1000108.5
129I29Very low30.3Very low108 Ų108136.7 Ų136.755%0.55470%0.703SS**  trans-110.7103.6173.2-61.5173.6000107.8K121 T123 A131K121-I129 PolarHBondContact NZ-O 3.1Å; K121-I129 VanDerWaalsContact NZ-O 3.09Å; T123-I129 HydrophobicContact CG2-CD1 3.93Å; T123-I129 HydrophobicContact CG2-CG1 4.22Å; I129-A131 PolarHBondContact O-N 2.96Å
130E24.5Very low30.4Very low177 Ų177139.1 Ų139.183%0.82770%0.702SS**  trans-72.5103.8172.1-68.3-176.1176.100109.6
131A29.1Very low30.5Very low71 Ų71137.8 Ų137.859%0.58770%0.699SS**  trans-86103.4170.200000107.7I129 E133I129-A131 PolarHBondContact O-N 2.96Å; A131-E133 PolarHBondContact O-N 2.59Å
132K24.8Very low30.1Very low186 Ų186139.1 Ų139.181%0.80971%0.712SS**  trans-72.3124.7156.2-77.1-173.5177.8-179.50106.5Y134K132-Y134 PolarHBondContact O-N 3.21Å
133E25.3Very low30Very low188 Ų188135.7 Ų135.788%0.87970%0.701SS**  trans-43.9119.6-179-73.9166141.300110A131 D135A131-E133 PolarHBondContact O-N 2.59Å; E133-D135 PolarHBondContact O-N 2.87Å
134Y27.5Very low29.6Very low202 Ų202142.3 Ų142.379%0.79273%0.726SS**  trans-78.1107169.9-71.1-82.6000106.3K132K132-Y134 PolarHBondContact O-N 3.21Å
135D27.7Very low29.3Very low129 Ų129139.5 Ų139.569%0.6971%0.708SS**  trans-81.4148.1170.4-118.6-23.1000109.4E133 D137 D138E133-D135 PolarHBondContact O-N 2.87Å; D135-D137 PolarHBondContact O-N 3.5Å; D135-D138 PolarHBondContact O-N 3.11Å
136D36.1Very low28.7Very low167 Ų167138.1 Ų138.189%0.89371%0.706SS**THydrogen-bonded Turntrans-62.4-8-169.9-75.9-35.8000115
137D32.4Very low27.9Very low151 Ų151139.2 Ų139.281%0.80770%0.702SS**THydrogen-bonded Turntrans-91.30.3-175.4-73.7-29.7000114.6D135 D139D135-D137 PolarHBondContact O-N 3.5Å; D137-D139 PolarHBondContact O-N 3.43Å
138D31.3Very low27.6Very low112 Ų112145.5 Ų145.560%0.59972%0.723SS**  trans-73.796.7179.2-84.8-20.5000111.5D135 V140D135-D138 PolarHBondContact O-N 3.11Å; D138-V140 VanDerWaalsContact O-CG2 3.27Å; D138-V140 WeakPolarHBondContact O-CG2 3.18Å; D138-V140 PolarHBondContact O-N 3.12Å
139D31.3Very low27.5Very low148 Ų148143.3 Ų143.379%0.79172%0.718SS**  trans-47.3102.7169.8-101.6-33.4000110.8D137 Q141D137-D139 PolarHBondContact O-N 3.43Å; D139-Q141 PolarHBondContact O-N 3.37Å
140V32.2Very low27.3Very low128 Ų128149.2 Ų149.278%0.77674%0.735SS**THydrogen-bonded Turntrans-71.738.3-172.2-161.50000112.9D138D138-V140 VanDerWaalsContact O-CG2 3.27Å; D138-V140 WeakPolarHBondContact O-CG2 3.18Å; D138-V140 PolarHBondContact O-N 3.12Å
141Q28.4Very low27.4Very low144 Ų144143.5 Ų143.567%0.67372%0.724SS**THydrogen-bonded Turntrans-96-10.6-176.5-69.4-14840.200114.9D139D139-Q141 PolarHBondContact O-N 3.37Å
142N25.2Very low27.5Very low153 Ų153144.1 Ų144.182%0.81872%0.717SS**  trans-143.172.3-178.1-71.2-58.4000113.2K144N142-K144 VanDerWaalsContact C-N 3.32Å; N142-K144 PolarHBondContact O-N 3.29Å
143L26.6Very low27.7Very low101 Ų101140.5 Ų140.553%0.52970%0.701SS.*  trans-6790.6170.1-116.1152000110.2F145 F155L143-F145 HydrophobicContact CB-CE2 4.36Å; L143-F145 HydrophobicContact CD2-CE2 4.46Å; L143-F145 WeakPolarHBondContact O-CD2 3.44Å; L143-F155 HydrophobicContact CD1-CD1 4.05Å; L143-F155 HydrophobicContact CD1-CE1 3.69Å; L143-F155 HydrophobicContact CD2-CE1 3.51Å; L143-F155 HydrophobicContact CD2-CZ 4.07Å; L143-F155 HydrophobicContact CG-CE1 4.25Å
144K23.1Very low28Very low179 Ų179135 Ų13578%0.77868%0.683SS**  trans-85.1111.3174.3-143.8-179.9-175-174.80107.7N142 D146N142-K144 VanDerWaalsContact C-N 3.32Å; N142-K144 PolarHBondContact O-N 3.29Å; K144-D146 PolarHBondContact O-N 3.15Å; K144-D146 VanDerWaalsContact O-N 3.15Å
145F25.3Very low28.2Very low83 Ų83129.5 Ų129.536%0.36466%0.663SS.*  trans-78.893.3178.8-70-104.3000108.7L143 F153 F155L143-F145 HydrophobicContact CB-CE2 4.36Å; L143-F145 HydrophobicContact CD2-CE2 4.46Å; L143-F145 WeakPolarHBondContact O-CD2 3.44Å; F145-F153 HydrophobicContact CB-CZ 4.4Å; F145-F153 AromaticContact CD1-CD1 3.57Å; F145-F153 HydrophobicContact CD1-CD1 3.57Å; F145-F153 HydrophobicContact CD1-CD2 4.12Å; F145-F153 AromaticContact CD1-CE1 3.32Å; F145-F153 HydrophobicContact CD1-CE1 3.32Å; F145-F153 AromaticContact CD1-CE2 3.89Å; F145-F153 HydrophobicContact CD1-CE2 3.89Å; F145-F153 AromaticContact CD1-CG 3.99Å; F145-F153 HydrophobicContact CD1-CG 3.99Å; F145-F153 AromaticContact CD1-CZ 3.5Å; F145-F153 HydrophobicContact CD1-CZ 3.5Å; F145-F153 HydrophobicContact CE1-CB 4.38Å; F145-F153 AromaticContact CE1-CD1 3.57Å; F145-F153 HydrophobicContact CE1-CD1 3.57Å; F145-F153 HydrophobicContact CE1-CD2 4.19Å; F145-F153 AromaticContact CE1-CE1 3.85Å; F145-F153 HydrophobicContact CE1-CE1 3.85Å; F145-F153 HydrophobicContact CE1-CE2 4.42Å; F145-F153 AromaticContact CE1-CG 3.77Å; F145-F153 HydrophobicContact CE1-CG 3.77Å; F145-F153 HydrophobicContact CE1-CZ 4.28Å; F145-F153 HydrophobicContact CG-CE1 4.34Å; F145-F153 HydrophobicContact CG-CZ 4.44Å; F145-F155 AromaticContact CE1-CE2 3.88Å; F145-F155 HydrophobicContact CE1-CE2 3.88Å; F145-F155 AromaticContact CE1-CZ 3.43Å; F145-F155 HydrophobicContact CE1-CZ 3.43Å; F145-F155 VanDerWaalsContact CE1-CZ 3.43Å; F145-F155 HydrophobicContact CZ-CE1 4.38Å; F145-F155 AromaticContact CZ-CE2 3.87Å; F145-F155 HydrophobicContact CZ-CE2 3.87Å; F145-F155 AromaticContact CZ-CZ 3.39Å; F145-F155 HydrophobicContact CZ-CZ 3.39Å
146D23.2Very low28.2Very low131 Ų131127.9 Ų127.970%0.70166%0.66SS**  trans-75.7135.3173-87.9-24.8000111.4K144 H148K144-D146 PolarHBondContact O-N 3.15Å; K144-D146 VanDerWaalsContact O-N 3.15Å; D146-H148 PolarHBondContact O-N 3.33Å
147K24.4Very low27.8Very low196 Ų196124.7 Ų124.785%0.85264%0.639SS**  trans-83.4101.8-165.3-176.2-173.4-178.1-172.40109.2
148H24.5Very low27.5Very low162 Ų162122.6 Ų122.675%0.7563%0.631SS**  trans-108.9138.4154-81.2-65.2000110D146 Y150D146-H148 PolarHBondContact O-N 3.33Å; H148-Y150 PolarHBondContact O-N 2.87Å
149P26.4Very low27.2Very low93 Ų93121.1 Ų121.160%0.60462%0.623SS**SBendtrans-59.8137.2172.127.5-30.2000107.2
150Y24.2Very low26.8Very low232 Ų232122.6 Ų122.691%0.9162%0.622SS**SBendtrans81.969.5-176.2-36.2-63.8000113.8H148H148-Y150 PolarHBondContact O-N 2.87Å
151G26.7Very low26.5Very low58 Ų58120.9 Ų120.960%0.59861%0.609SS**  trans-107122.4-176.200000114.1
152L31.2Very low26.3Very low83 Ų83123.3 Ų123.344%0.43562%0.617SS.*  trans-112.6135.4157.5-144111.6000107.1Y113Y113-L152 HydrophobicContact CD1-CD1 3.37Å; Y113-L152 HydrophobicContact CD2-CD1 3.29Å; Y113-L152 HydrophobicContact CE1-CD1 3.66Å; Y113-L152 HydrophobicContact CE2-CD1 3.59Å; Y113-L152 HydrophobicContact CG-CD1 3.14Å; Y113-L152 HydrophobicContact CG-CG 4.43Å
153F27.9Very low26.3Very low111 Ų111122.4 Ų122.449%0.48761%0.611SS.*  trans-118.9122.3178.7-70.9-78.6000109.5F145 F155F145-F153 HydrophobicContact CB-CZ 4.4Å; F145-F153 AromaticContact CD1-CD1 3.57Å; F145-F153 HydrophobicContact CD1-CD1 3.57Å; F145-F153 HydrophobicContact CD1-CD2 4.12Å; F145-F153 AromaticContact CD1-CE1 3.32Å; F145-F153 HydrophobicContact CD1-CE1 3.32Å; F145-F153 AromaticContact CD1-CE2 3.89Å; F145-F153 HydrophobicContact CD1-CE2 3.89Å; F145-F153 AromaticContact CD1-CG 3.99Å; F145-F153 HydrophobicContact CD1-CG 3.99Å; F145-F153 AromaticContact CD1-CZ 3.5Å; F145-F153 HydrophobicContact CD1-CZ 3.5Å; F145-F153 HydrophobicContact CE1-CB 4.38Å; F145-F153 AromaticContact CE1-CD1 3.57Å; F145-F153 HydrophobicContact CE1-CD1 3.57Å; F145-F153 HydrophobicContact CE1-CD2 4.19Å; F145-F153 AromaticContact CE1-CE1 3.85Å; F145-F153 HydrophobicContact CE1-CE1 3.85Å; F145-F153 HydrophobicContact CE1-CE2 4.42Å; F145-F153 AromaticContact CE1-CG 3.77Å; F145-F153 HydrophobicContact CE1-CG 3.77Å; F145-F153 HydrophobicContact CE1-CZ 4.28Å; F145-F153 HydrophobicContact CG-CE1 4.34Å; F145-F153 HydrophobicContact CG-CZ 4.44Å; F153-F155 HydrophobicContact CB-CE2 3.76Å; F153-F155 HydrophobicContact CB-CZ 4.17Å; F153-F155 HydrophobicContact CD1-CZ 4.22Å
154S33.3Very low26.2Very low71 Ų71120.9 Ų120.950%0.49762%0.62SS.*  trans-117135172.856.30000109.2
155F30Very low26.2Very low87 Ų87122.3 Ų122.338%0.38263%0.627SS.*  trans-128.6119.1-179.3-67.1-73.2000110.8L143 F145 F153L143-F155 HydrophobicContact CD1-CD1 4.05Å; L143-F155 HydrophobicContact CD1-CE1 3.69Å; L143-F155 HydrophobicContact CD2-CE1 3.51Å; L143-F155 HydrophobicContact CD2-CZ 4.07Å; L143-F155 HydrophobicContact CG-CE1 4.25Å; F145-F155 AromaticContact CE1-CE2 3.88Å; F145-F155 HydrophobicContact CE1-CE2 3.88Å; F145-F155 AromaticContact CE1-CZ 3.43Å; F145-F155 HydrophobicContact CE1-CZ 3.43Å; F145-F155 VanDerWaalsContact CE1-CZ 3.43Å; F145-F155 HydrophobicContact CZ-CE1 4.38Å; F145-F155 AromaticContact CZ-CE2 3.87Å; F145-F155 HydrophobicContact CZ-CE2 3.87Å; F145-F155 AromaticContact CZ-CZ 3.39Å; F145-F155 HydrophobicContact CZ-CZ 3.39Å; F153-F155 HydrophobicContact CB-CE2 3.76Å; F153-F155 HydrophobicContact CB-CZ 4.17Å; F153-F155 HydrophobicContact CD1-CZ 4.22Å
156P28.8Very low26Very low96 Ų96121.8 Ų121.862%0.62365%0.645SS**  trans-77.3115.9152.530.4-26000107.5
157F27.3Very low26.2Very low100 Ų100119 Ų11944%0.43965%0.647SS.*  trans-100115.916360.1-89.9000107.7I159F157-I159 HydrophobicContact CD2-CD1 4.16Å; F157-I159 HydrophobicContact CD2-CG1 3.55Å; F157-I159 HydrophobicContact CE2-CD1 3.89Å; F157-I159 HydrophobicContact CE2-CG1 3.79Å
158T25.7Very low26.1Very low106 Ų106116.5 Ų116.565%0.6564%0.642SS**  trans-79.2113.4155.7-51.80000105.3F160T158-F160 HydrophobicContact CG2-CD2 3.89Å; T158-F160 HydrophobicContact CG2-CE2 3.79Å; T158-F160 HydrophobicContact CG2-CG 4.44Å; T158-F160 HydrophobicContact CG2-CZ 4.25Å; T158-F160 PolarHBondContact O-N 3.02Å
159I25.6Very low26.5Very low82 Ų82121.6 Ų121.642%0.42166%0.663SS.*  trans-69.491166.4-55.8-175.9000105.4F157 D161F157-I159 HydrophobicContact CD2-CD1 4.16Å; F157-I159 HydrophobicContact CD2-CG1 3.55Å; F157-I159 HydrophobicContact CE2-CD1 3.89Å; F157-I159 HydrophobicContact CE2-CG1 3.79Å; I159-D161 PolarHBondContact O-N 3.23Å; I159-D161 VanDerWaalsContact O-N 3.09Å
160F23.4Very low26.5Very low178 Ų178123.1 Ų123.178%0.78167%0.666SS**  trans-68.1104.7163.1-83.6-82.1000106.8T158 K162T158-F160 HydrophobicContact CG2-CD2 3.89Å; T158-F160 HydrophobicContact CG2-CE2 3.79Å; T158-F160 HydrophobicContact CG2-CG 4.44Å; T158-F160 HydrophobicContact CG2-CZ 4.25Å; T158-F160 PolarHBondContact O-N 3.02Å; F160-K162 PolarHBondContact O-N 3.22Å
161D25.4Very low26.6Very low92 Ų92117.3 Ų117.349%0.49265%0.653SS.*  trans-55.999.7169.3-95.5-11.9000109I159 L163I159-D161 PolarHBondContact O-N 3.23Å; I159-D161 VanDerWaalsContact O-N 3.09Å; D161-L163 HydrophobicContact CB-CB 4.14Å; D161-L163 PolarHBondContact O-N 2.68Å; D161-L163 VanDerWaalsContact O-N 3.13Å
162K25.2Very low26.6Very low196 Ų196120.6 Ų120.685%0.85266%0.656SS**  trans-73.935.5147.1-77.7-170.3177.3-1800110.3F160F160-K162 PolarHBondContact O-N 3.22Å
163L24.8Very low26.3Very low133 Ų133122.8 Ų122.870%0.69667%0.669SS**  trans-97.898.3168.6-73.5172.6000106.8D161D161-L163 HydrophobicContact CB-CB 4.14Å; D161-L163 PolarHBondContact O-N 2.68Å; D161-L163 VanDerWaalsContact O-N 3.13Å
164G24.3Very low26.2Very low69 Ų69123.6 Ų123.671%0.71168%0.68SS**  trans-56.1141.9-163.100000116.3
165F23Very low25.8Very low210 Ų210127.1 Ų127.192%0.92169%0.693SS**  trans-134.892.5149-91.9-90.9000104.8
166G21.5Very low25.5Very low72 Ų72129.9 Ų129.974%0.74272%0.715SS**  66.896.3111.200000110.6
167G26Very low25.2Very low73 Ų73132.5 Ų132.575%0.75372%0.722SS**  59.4947700000109.7
168L23.5Very low25Very low143 Ų143135.3 Ų135.375%0.74975%0.746SS**  trans-173.3110.7156.6-97.7144.8000109.5
169F32.1Very low25Very low269 Ų269137.9 Ų137.9100%1.1875%0.754SS**  trans80.80168.1-47.8-67.1000118.3

Retrieved 169 of 169 residues in 131.7 ms (Link to these results)

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