A0A060XGY7_ONCMY Loading...

Nuclear inhibitor of protein phosphatase 1

AlphaFold DB , UniProt , Accession A0A060XGY7, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene n/a, Length 355 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 low51.3Low247 Ų247125.7 Ų125.7100%1.21777%0.769SS**  0990-78.1154.6172.600107.4A3M1-A3 PolarHBondContact O-N 3.49Å
2A40.8Very low54.1Low104 Ų104117.3 Ų117.386%0.8671%0.713SS**  trans-73.1117.2176.900000108N4A2-N4 PolarHBondContact O-N 3.45Å; A2-N4 VanDerWaalsContact O-N 3.13Å
3A46.2Very low56.5Low93 Ų93118.7 Ų118.777%0.76972%0.715SS**  trans-65.8109.6172.800000107.9M1 S5M1-A3 PolarHBondContact O-N 3.49Å; A3-S5 PolarHBondContact O-N 3.23Å
4N44.3Very low58.7Low164 Ų164111.7 Ų111.788%0.87767%0.674SS**  trans-70.689.1168.4-124.3-2.9000106.6A2 S6A2-N4 PolarHBondContact O-N 3.45Å; A2-N4 VanDerWaalsContact O-N 3.13Å; N4-S6 PolarHBondContact O-N 3.03Å
5S44.9Very low60.7Low94 Ų94106.3 Ų106.366%0.65764%0.642SS**  trans-70.485.9165.253.50000107.1A3 T7A3-S5 PolarHBondContact O-N 3.23Å; S5-T7 PolarHBondContact O-N 3.4Å
6S48.4Very low62.6Low112 Ų112106.4 Ų106.478%0.78365%0.649SS**  trans-62.885160.846.30000106.9N4 N8N4-S6 PolarHBondContact O-N 3.03Å; S6-N8 PolarHBondContact O-N 3.34Å
7T46.3Very low64.3Low102 Ų102103.7 Ų103.763%0.62662%0.624SS**  trans-58.7106.6173.946.60000106.8S5 T9S5-T7 PolarHBondContact O-N 3.4Å; T7-T9 PolarHBondContact O-N 3.36Å
8N57Low66Low156 Ų15698.7 Ų98.783%0.83460%0.596SS**  trans-70.466.9171.7-166.913.9000108.2S6S6-N8 PolarHBondContact O-N 3.34Å
9T59.3Low67.3Low100 Ų10094.1 Ų94.161%0.61357%0.57SS**  trans-66.7122.4171.838.10000107.1T7 L11T7-T9 PolarHBondContact O-N 3.36Å; T9-L11 PolarHBondContact O-N 3.34Å
10P64.1Low68.5Low92 Ų9297 Ų9760%0.59758%0.575SS**  trans-58.5131.2177.624.8-32.8000108.8F12P10-F12 PolarHBondContact O-N 3.28Å
11L73.5Confident69.6Low119 Ų11992.8 Ų92.862%0.62355%0.55SS**SBendtrans-60.8-18.9-177.8-77.6103.3000113.1T9 V55 V68T9-L11 PolarHBondContact O-N 3.34Å; L11-V55 HydrophobicContact CD1-CG1 4.09Å; L11-V68 HydrophobicContact CD2-CG2 3.79Å
12F84.5Confident71.8Confident24 Ų2483.7 Ų83.711%0.10551%0.51CS..SBendtrans-142.6126173.5178.1-112000109.5P10 C14 Y46 L48 A71 V73 I84 L86P10-F12 PolarHBondContact O-N 3.28Å; F12-C14 HydrophobicContact CE1-CB 4.47Å; F12-Y46 AromaticContact CD1-CD2 3.86Å; F12-Y46 HydrophobicContact CD1-CD2 3.86Å; F12-Y46 HydrophobicContact CD1-CE2 4.02Å; F12-Y46 HydrophobicContact CD1-CG 4.23Å; F12-Y46 HydrophobicContact CE1-CD1 4.5Å; F12-Y46 HydrophobicContact CE1-CD2 4.03Å; F12-Y46 HydrophobicContact CE1-CG 4Å; F12-L48 HydrophobicContact CB-CD2 3.91Å; F12-L48 HydrophobicContact CD1-CD2 4.12Å; F12-L48 HydrophobicContact CG-CD2 4.04Å; F12-A71 HydrophobicContact CD1-CB 4.09Å; F12-A71 HydrophobicContact CD2-CB 3.85Å; F12-A71 HydrophobicContact CE1-CB 3.83Å; F12-A71 HydrophobicContact CE2-CB 3.57Å; F12-A71 HydrophobicContact CG-CB 4.09Å; F12-A71 HydrophobicContact CZ-CB 3.57Å; F12-V73 HydrophobicContact CE1-CG2 3.98Å; F12-V73 HydrophobicContact CZ-CG2 3.65Å; F12-I84 HydrophobicContact CE2-CD1 4.12Å; F12-I84 HydrophobicContact CZ-CD1 4.01Å; F12-L86 HydrophobicContact CB-CD1 4.3Å; F12-L86 HydrophobicContact CD2-CD1 4.07Å; F12-L86 HydrophobicContact CD2-CD2 3.49Å; F12-L86 VanDerWaalsContact CD2-CD2 3.49Å; F12-L86 HydrophobicContact CD2-CG 4.41Å; F12-L86 HydrophobicContact CE2-CD2 3.9Å; F12-L86 HydrophobicContact CG-CD1 4.43Å
13D86.1Confident74Confident136 Ų13683.5 Ų83.573%0.72750%0.5SS*.PPolyproline II helixtrans-90.6122.6171.6-168.815.3000109.7P15D13-P15 WeakPolarHBondContact O-CD 3.31Å
14C86.7Confident76Confident21 Ų2179.6 Ų79.614%0.14247%0.468CS..PPolyproline II helixtrans-79.2121.7-175.2178.90000109.5F12 A18 K45 Y46F12-C14 HydrophobicContact CE1-CB 4.47Å; C14-A18 WeakPolarHBondContact SG-CB 2.98Å; C14-K45 VanDerWaalsContact SG-CD 3.53Å; C14-K45 WeakPolarHBondContact SG-CE 3.34Å; C14-K45 PolarHBondContact SG-NZ 3.46Å; C14-K45 VanDerWaalsContact SG-NZ 3.43Å; C14-Y46 HydrophobicContact CB-CD1 3.73Å; C14-Y46 HydrophobicContact CB-CE1 3.76Å; C14-Y46 WeakPolarHBondContact SG-CD1 3.09Å
15P89.6Confident78.3Confident30 Ų3072.2 Ų72.220%0.19543%0.429CS..PPolyproline II helixtrans-66.7150.1-175.625.1-32000112.2D13 W17 A18 V73D13-P15 WeakPolarHBondContact O-CD 3.31Å; P15-W17 HydrophobicContact CB-CD2 3.94Å; P15-W17 VanDerWaalsContact CB-CE2 3.42Å; P15-W17 HydrophobicContact CB-CG 4.16Å; P15-W17 HydrophobicContact CB-CZ2 3.83Å; P15-W17 VanDerWaalsContact CB-NE1 3.33Å; P15-W17 HydrophobicContact CG-CD2 3.88Å; P15-W17 VanDerWaalsContact CG-CE2 3.4Å; P15-W17 HydrophobicContact CG-CE3 4.22Å; P15-W17 HydrophobicContact CG-CH2 3.75Å; P15-W17 HydrophobicContact CG-CZ2 3.34Å; P15-W17 HydrophobicContact CG-CZ3 4.17Å; P15-W17 PolarHBondContact O-N 3.18Å; P15-W17 VanDerWaalsContact O-N 3.11Å; P15-A18 HydrophobicContact CG-CB 4.31Å; P15-A18 WeakPolarHBondContact O-CB 3.39Å; P15-A18 PolarHBondContact O-N 3.04Å; P15-V73 HydrophobicContact CG-CG1 3.98Å
16S90.2Very high80.6Confident109 Ų10968.1 Ų68.176%0.76240%0.399SS*.THydrogen-bonded Turntrans-63.9-18-176.761.80000114.8
17W92.3Very high82.8Confident60 Ų6062.8 Ų62.823%0.22736%0.362CS..THydrogen-bonded Turntrans-84.6-9.717552.6-106.1000113.5P15 V73 H75 R76 F82 P104P15-W17 HydrophobicContact CB-CD2 3.94Å; P15-W17 VanDerWaalsContact CB-CE2 3.42Å; P15-W17 HydrophobicContact CB-CG 4.16Å; P15-W17 HydrophobicContact CB-CZ2 3.83Å; P15-W17 VanDerWaalsContact CB-NE1 3.33Å; P15-W17 HydrophobicContact CG-CD2 3.88Å; P15-W17 VanDerWaalsContact CG-CE2 3.4Å; P15-W17 HydrophobicContact CG-CE3 4.22Å; P15-W17 HydrophobicContact CG-CH2 3.75Å; P15-W17 HydrophobicContact CG-CZ2 3.34Å; P15-W17 HydrophobicContact CG-CZ3 4.17Å; P15-W17 PolarHBondContact O-N 3.18Å; P15-W17 VanDerWaalsContact O-N 3.11Å; W17-V73 HydrophobicContact CE3-CG1 4.18Å; W17-V73 HydrophobicContact CH2-CB 3.83Å; W17-V73 HydrophobicContact CH2-CG1 3.66Å; W17-V73 HydrophobicContact CZ3-CB 3.89Å; W17-V73 HydrophobicContact CZ3-CG1 3.37Å; W17-H75 AromaticContact CD2-CD2 3.63Å; W17-H75 HydrophobicContact CE3-CB 3.74Å; W17-H75 AromaticContact CE3-CD2 3.33Å; W17-H75 AromaticContact CE3-CG 3.62Å; W17-H75 AromaticContact CG-CD2 3.97Å; W17-H75 AromaticContact CG-NE2 3.85Å; W17-H75 HydrophobicContact CZ3-CB 3.9Å; W17-H75 AromaticContact CZ3-CD2 3.97Å; W17-R76 PolarHBondContact O-N 3.37Å; W17-R76 VanDerWaalsContact O-N 3.14Å; W17-F82 HydrophobicContact CH2-CB 4.07Å; W17-F82 HydrophobicContact CH2-CD2 4.42Å; W17-F82 HydrophobicContact CH2-CG 4.29Å; W17-F82 HydrophobicContact CZ3-CB 4.47Å; W17-F82 HydrophobicContact CZ3-CD2 4.21Å; W17-P104 HydrophobicContact CZ2-CB 4.35Å
18A93.8Very high85.2Confident13 Ų1358.2 Ų58.211%0.10733%0.334CS..BIsolated β-bridgetrans-66.9141.7176.300000110.8C14 P15 K45 V73 Y74C14-A18 WeakPolarHBondContact SG-CB 2.98Å; P15-A18 HydrophobicContact CG-CB 4.31Å; P15-A18 WeakPolarHBondContact O-CB 3.39Å; P15-A18 PolarHBondContact O-N 3.04Å; A18-K45 HydrophobicContact CB-CB 4.4Å; A18-V73 HydrophobicContact CB-CG1 3.43Å; A18-V73 VanDerWaalsContact CB-CG1 3.43Å; A18-Y74 CarbonylContact C-O 3.56Å; A18-Y74 VanDerWaalsContact CA-O 3.24Å; A18-Y74 WeakPolarHBondContact CA-O 3.2Å
19G91.5Very high87.1Confident11 Ų1150.9 Ų50.911%0.11329%0.294CS..  trans-154.6-177.6172.400000112.1P21 K45 Y74G19-P21 WeakPolarHBondContact O-CD 3.15Å; G19-K45 WeakPolarHBondContact O-CA 3.34Å; G19-Y74 PolarHBondContact N-O 3.02Å; G19-Y74 WeakPolarHBondContact O-CD1 2.95Å
20K90.8Very high88.8Confident153 Ų15347.9 Ų47.967%0.66528%0.276SS*.PPolyproline II helixtrans-73.9127.7-177.2-167.4179.3177.1179.80110.6D42K20-D42 WeakPolarHBondContact CE-O 3.39Å
21P90.9Very high90.3Very high9 Ų948.6 Ų48.66%0.05827%0.27CS..PPolyproline II helixtrans-64.6154.1170.47.6-9.2000113.2G19 L25 I41 K44 Y74G19-P21 WeakPolarHBondContact O-CD 3.15Å; P21-L25 HydrophobicContact CB-CD1 3.58Å; P21-I41 WeakPolarHBondContact CG-O 3.25Å; P21-K44 VanDerWaalsContact CD-O 3.29Å; P21-K44 WeakPolarHBondContact CD-O 3.18Å; P21-Y74 HydrophobicContact CB-CD1 3.98Å; P21-Y74 HydrophobicContact CB-CD2 3.65Å; P21-Y74 HydrophobicContact CB-CE1 4.22Å; P21-Y74 HydrophobicContact CB-CE2 3.92Å; P21-Y74 HydrophobicContact CB-CG 3.67Å; P21-Y74 HydrophobicContact CG-CD1 4.35Å; P21-Y74 HydrophobicContact CG-CD2 4.25Å; P21-Y74 HydrophobicContact CG-CG 3.91Å
22P87.1Confident91.1Very high56 Ų5645.7 Ų45.736%0.36427%0.269SS..PPolyproline II helixtrans-64.5153.3168.428.3-34.6000111.1L25 Y74P22-L25 HydrophobicContact CG-CD1 3.92Å; P22-Y74 VanDerWaalsContact CD-CZ 3.45Å; P22-Y74 WeakPolarHBondContact CD-OH 3.42Å
23P87.1Confident91.4Very high99 Ų9952.7 Ų52.764%0.64331%0.307SS*.THydrogen-bonded Turntrans-63.6137.5179.426.9-33.7000111.1
24G87.8Confident91.8Very high11 Ų1154.1 Ų54.111%0.11331%0.307CS..THydrogen-bonded Turntrans112.7-10.4176.100000115.9H26 D42 K127G24-H26 PolarHBondContact O-ND1 3.3Å; G24-D42 PolarHBondContact N-OD2 3.05Å; G24-D42 VanDerWaalsContact N-OD2 3.15Å; G24-K127 PolarHBondContact O-N 2.83Å
25L92.1Very high92.2Very high9 Ų958.2 Ų58.25%0.04733%0.327CS..EExtended strand (participates in β ladder)trans-72.4130.7171.7-78.2155.8000111.1P21 P22 I41 Y74 I109 L124P21-L25 HydrophobicContact CB-CD1 3.58Å; P22-L25 HydrophobicContact CG-CD1 3.92Å; L25-I41 HydrophobicContact CB-CD1 4.16Å; L25-I41 HydrophobicContact CB-CG1 3.83Å; L25-I41 WeakPolarHBondContact O-CG1 3.16Å; L25-I41 PolarHBondContact O-N 3.4Å; L25-I41 VanDerWaalsContact O-N 3.15Å; L25-Y74 HydrophobicContact CD1-CD2 4.3Å; L25-Y74 HydrophobicContact CD1-CE2 3.89Å; L25-I109 HydrophobicContact CD2-CD1 3.96Å; L25-L124 HydrophobicContact CD2-CD1 4.15Å
26H94Very high92.4Very high9 Ų960.1 Ų60.14%0.04234%0.338CS..EExtended strand (participates in β ladder)trans-149160.8179.658.9-84.9000111.6G24 D28 K38 L39 R125 K127G24-H26 PolarHBondContact O-ND1 3.3Å; H26-D28 IonicContact CD2-OD1 3.31Å; H26-D28 PolarHBondContact CD2-OD1 3.39Å; H26-D28 VanDerWaalsContact CD2-OD1 3.31Å; H26-D28 IonicContact NE2-OD1 3.77Å; H26-K38 HydrophobicContact CB-CG 4.44Å; H26-K38 WeakPolarHBondContact CD2-CE 3.35Å; H26-K38 WeakPolarHBondContact NE2-CE 3.38Å; H26-K38 PolarHBondContact NE2-NZ 2.93Å; H26-K38 VanDerWaalsContact NE2-NZ 3.16Å; H26-L39 CarbonylContact C-O 3.53Å; H26-L39 VanDerWaalsContact CA-O 3.24Å; H26-L39 WeakPolarHBondContact CA-O 3.35Å; H26-L39 WeakPolarHBondContact CB-O 3.35Å; H26-R125 PolarHBondContact N-O 2.81Å; H26-R125 PolarHBondContact ND1-O 2.82Å; H26-R125 WeakPolarHBondContact NE2-CB 3.43Å; H26-R125 PolarHBondContact O-N 2.94Å; H26-K127 PolarHBondContact CE1-N 3.43Å
27L95.1Very high92.6Very high0 Ų059.5 Ų59.50%032%0.323CS..EExtended strand (participates in β ladder)trans-111.3126.7171.5-55.7176.6000109.6L39 I41 F49 L72 M113 T123 L124L27-L39 HydrophobicContact CB-CB 4.22Å; L27-L39 PolarHBondContact N-O 2.92Å; L27-L39 PolarHBondContact O-N 2.92Å; L27-I41 HydrophobicContact CD1-CG2 4Å; L27-I41 HydrophobicContact CD2-CD1 4.1Å; L27-I41 HydrophobicContact CG-CD1 4.18Å; L27-I41 HydrophobicContact CG-CG2 3.94Å; L27-F49 HydrophobicContact CD1-CE1 4.15Å; L27-F49 HydrophobicContact CD1-CZ 3.55Å; L27-L72 HydrophobicContact CD1-CD2 4.09Å; L27-M113 HydrophobicContact CD1-CE 3.72Å; L27-M113 HydrophobicContact CD2-CE 3.33Å; L27-M113 HydrophobicContact CG-CE 4.12Å; L27-T123 WeakPolarHBondContact CA-O 3.48Å; L27-L124 HydrophobicContact CD2-CB 3.94Å; L27-L124 HydrophobicContact CD2-CD1 3.59Å; L27-L124 HydrophobicContact CD2-CG 4.38Å
28D96Very high92.7Very high6 Ų661.5 Ų61.53%0.03233%0.333CS..EExtended strand (participates in β ladder)trans-91.3120170.3-78.2-3.5000109H26 L35 Y122 T123 R125H26-D28 IonicContact CD2-OD1 3.31Å; H26-D28 PolarHBondContact CD2-OD1 3.39Å; H26-D28 VanDerWaalsContact CD2-OD1 3.31Å; H26-D28 IonicContact NE2-OD1 3.77Å; D28-L35 HydrophobicContact CB-CD1 3.72Å; D28-Y122 CarbonylContact O-C 3.49Å; D28-Y122 WeakPolarHBondContact O-CA 3.2Å; D28-T123 PolarHBondContact N-O 2.8Å; D28-T123 PolarHBondContact O-N 2.78Å; D28-R125 WeakPolarHBondContact OD2-CD 3.4Å; D28-R125 IonicContact OD2-CZ 3.21Å; D28-R125 IonicContact OD2-NE 3.54Å; D28-R125 IonicContact OD2-NH1 2.66Å; D28-R125 PolarHBondContact OD2-NH1 2.77Å
29V96.1Very high92.7Very high1 Ų161.5 Ų61.51%0.00633%0.332CS..EExtended strand (participates in β ladder)trans-94.6113.2178.1-170.10000108.5V36 E37 L39 R120 Y122V29-V36 WeakPolarHBondContact O-CB 3.25Å; V29-V36 PolarHBondContact O-N 2.88Å; V29-E37 HydrophobicContact CB-CB 4.19Å; V29-E37 WeakPolarHBondContact CB-O 3.29Å; V29-E37 HydrophobicContact CG2-CB 4.25Å; V29-E37 PolarHBondContact N-O 3.07Å; V29-E37 PolarHBondContact O-N 2.61Å; V29-L39 HydrophobicContact CG2-CD1 3.61Å; V29-L39 HydrophobicContact CG2-CG 3.82Å; V29-R120 HydrophobicContact CG1-CB 4.08Å; V29-R120 HydrophobicContact CG1-CG 4.39Å; V29-Y122 HydrophobicContact CB-CD1 4.41Å; V29-Y122 HydrophobicContact CB-CE1 4.35Å; V29-Y122 HydrophobicContact CG1-CD1 4.27Å; V29-Y122 HydrophobicContact CG1-CE1 3.89Å; V29-Y122 HydrophobicContact CG2-CD1 3.62Å; V29-Y122 HydrophobicContact CG2-CE1 3.58Å
30V96.1Very high92.8Very high37 Ų3765.1 Ų65.122%0.22435%0.347CS..EExtended strand (participates in β ladder)trans-111.4135.7-180-177.90000108.9G32 K34 L35 R120 V121V30-G32 VanDerWaalsContact CG1-O 3.28Å; V30-G32 WeakPolarHBondContact CG1-O 3.41Å; V30-K34 WeakPolarHBondContact CA-O 3.38Å; V30-L35 HydrophobicContact CG2-CD1 4.1Å; V30-R120 CarbonylContact O-C 3.53Å; V30-R120 VanDerWaalsContact O-CA 3.3Å; V30-R120 WeakPolarHBondContact O-CA 3.49Å; V30-V121 PolarHBondContact N-O 2.87Å; V30-V121 PolarHBondContact O-N 3.21Å
31K95Very high92.9Very high107 Ų10758.1 Ų58.147%0.46532%0.317SS..EExtended strand (participates in β ladder)trans-125.1113.8173.5-174.3-177.8177.7-177.40108.7D33 K34 V36 R120K31-D33 PolarHBondContact O-N 3.29Å; K31-K34 PolarHBondContact N-O 2.71Å; K31-K34 PolarHBondContact O-N 3.21Å; K31-V36 HydrophobicContact CB-CG2 3.4Å; K31-R120 HydrophobicContact CB-CG 4.28Å; K31-R120 HydrophobicContact CD-CG 4.45Å; K31-R120 HydrophobicContact CG-CG 4.36Å
32G91.4Very high92.9Very high59 Ų5959.2 Ų59.261%0.60832%0.322SS*.THydrogen-bonded Turntrans60.8-121.8-166.700000109.6V30V30-G32 VanDerWaalsContact CG1-O 3.28Å; V30-G32 WeakPolarHBondContact CG1-O 3.41Å
33D90.7Very high92.9Very high171 Ų17162.9 Ų62.991%0.91434%0.335SS*.THydrogen-bonded Turntrans-102.810.3-179.1-53.8-45.2000113.6K31K31-D33 PolarHBondContact O-N 3.29Å
34K94.7Very high93.1Very high165 Ų16562.9 Ų62.972%0.71733%0.325SS*.EExtended strand (participates in β ladder)trans-113.8130.7-175.9-64.2-174.8179.6-176.90111.2V30 K31 V36V30-K34 WeakPolarHBondContact CA-O 3.38Å; K31-K34 PolarHBondContact N-O 2.71Å; K31-K34 PolarHBondContact O-N 3.21Å; K34-V36 PolarHBondContact O-N 3.06Å
35L94.1Very high93.3Very high107 Ų10767.1 Ų67.156%0.5634%0.34SS*.EExtended strand (participates in β ladder)trans-67.3119.6165-176.170.7000108.3D28 V30D28-L35 HydrophobicContact CB-CD1 3.72Å; V30-L35 HydrophobicContact CG2-CD1 4.1Å
36V93.7Very high93.4Very high71 Ų7170 Ų7043%0.4335%0.351SS..EExtended strand (participates in β ladder)trans-91.4-51.6-178.7-179.60000110.1V29 K31 K34V29-V36 WeakPolarHBondContact O-CB 3.25Å; V29-V36 PolarHBondContact O-N 2.88Å; K31-V36 HydrophobicContact CB-CG2 3.4Å; K34-V36 PolarHBondContact O-N 3.06Å
37E94.1Very high93.5Very high95 Ų9570.1 Ų70.144%0.44435%0.351SS..EExtended strand (participates in β ladder)trans-153.6152.1-168.7-170.9173-171.700110.9V29 L39V29-E37 HydrophobicContact CB-CB 4.19Å; V29-E37 WeakPolarHBondContact CB-O 3.29Å; V29-E37 HydrophobicContact CG2-CB 4.25Å; V29-E37 PolarHBondContact N-O 3.07Å; V29-E37 PolarHBondContact O-N 2.61Å; E37-L39 VanDerWaalsContact CD-CD2 3.45Å; E37-L39 HydrophobicContact CG-CD2 3.77Å; E37-L39 HydrophobicContact CG-CG 4.43Å; E37-L39 WeakPolarHBondContact OE1-CD2 3.35Å
38K94.6Very high93.5Very high102 Ų10270.6 Ų70.644%0.44335%0.353SS..EExtended strand (participates in β ladder)trans-118112.3175-174.4171.9-162165.40109.3H26H26-K38 HydrophobicContact CB-CG 4.44Å; H26-K38 WeakPolarHBondContact CD2-CE 3.35Å; H26-K38 WeakPolarHBondContact NE2-CE 3.38Å; H26-K38 PolarHBondContact NE2-NZ 2.93Å; H26-K38 VanDerWaalsContact NE2-NZ 3.16Å
39L93.9Very high93.5Very high14 Ų1470.3 Ų70.37%0.07335%0.352CS..EExtended strand (participates in β ladder)trans-99.4120.1-176.6-55.3174.8000109.7H26 L27 V29 E37 F58 Y122H26-L39 CarbonylContact C-O 3.53Å; H26-L39 VanDerWaalsContact CA-O 3.24Å; H26-L39 WeakPolarHBondContact CA-O 3.35Å; H26-L39 WeakPolarHBondContact CB-O 3.35Å; L27-L39 HydrophobicContact CB-CB 4.22Å; L27-L39 PolarHBondContact N-O 2.92Å; L27-L39 PolarHBondContact O-N 2.92Å; V29-L39 HydrophobicContact CG2-CD1 3.61Å; V29-L39 HydrophobicContact CG2-CG 3.82Å; E37-L39 VanDerWaalsContact CD-CD2 3.45Å; E37-L39 HydrophobicContact CG-CD2 3.77Å; E37-L39 HydrophobicContact CG-CG 4.43Å; E37-L39 WeakPolarHBondContact OE1-CD2 3.35Å; L39-F58 HydrophobicContact CB-CD1 4.23Å; L39-F58 HydrophobicContact CB-CE1 3.7Å; L39-F58 HydrophobicContact CB-CZ 3.9Å; L39-F58 HydrophobicContact CD1-CB 4.31Å; L39-F58 HydrophobicContact CD1-CD1 3.67Å; L39-F58 HydrophobicContact CD1-CD2 4.38Å; L39-F58 HydrophobicContact CD1-CE1 4.02Å; L39-F58 HydrophobicContact CD1-CG 3.86Å; L39-F58 HydrophobicContact CD1-CZ 4.49Å; L39-F58 HydrophobicContact CD2-CD1 3.73Å; L39-F58 HydrophobicContact CD2-CE1 3.78Å; L39-F58 HydrophobicContact CG-CD1 4.08Å; L39-F58 HydrophobicContact CG-CE1 4.04Å; L39-Y122 HydrophobicContact CD1-CD1 4.3Å; L39-Y122 HydrophobicContact CD1-CE1 4.07Å
40I93.6Very high93.5Very high87 Ų8770.2 Ų70.245%0.44635%0.351SS..EExtended strand (participates in β ladder)trans-82.7128.2178.4-59.3173.6000108.5D42I40-D42 VanDerWaalsContact CG2-CG 3.49Å; I40-D42 WeakPolarHBondContact CG2-OD1 3.35Å
41I92.8Very high93.4Very high5 Ų574 Ų743%0.02636%0.361CS..  trans-119.122.5-176.262165.1000113.1P21 L25 L27 Y47 F58 L72 L124P21-I41 WeakPolarHBondContact CG-O 3.25Å; L25-I41 HydrophobicContact CB-CD1 4.16Å; L25-I41 HydrophobicContact CB-CG1 3.83Å; L25-I41 WeakPolarHBondContact O-CG1 3.16Å; L25-I41 PolarHBondContact O-N 3.4Å; L25-I41 VanDerWaalsContact O-N 3.15Å; L27-I41 HydrophobicContact CD1-CG2 4Å; L27-I41 HydrophobicContact CD2-CD1 4.1Å; L27-I41 HydrophobicContact CG-CD1 4.18Å; L27-I41 HydrophobicContact CG-CG2 3.94Å; I41-Y47 VanDerWaalsContact C-OH 3.3Å; I41-Y47 WeakPolarHBondContact CA-OH 3.2Å; I41-Y47 HydrophobicContact CB-CD2 4.08Å; I41-Y47 HydrophobicContact CB-CE2 3.7Å; I41-Y47 HydrophobicContact CG2-CD2 4.15Å; I41-Y47 HydrophobicContact CG2-CE2 4.14Å; I41-Y47 WeakPolarHBondContact O-CE2 3.11Å; I41-F58 HydrophobicContact CG2-CE2 3.81Å; I41-F58 HydrophobicContact CG2-CZ 3.9Å; I41-L72 HydrophobicContact CD1-CD2 4Å; I41-L72 HydrophobicContact CG2-CD2 4.43Å; I41-L124 HydrophobicContact CD1-CD1 3.61Å
42D90.5Very high93.4Very high32 Ų3270.8 Ų70.817%0.17135%0.35CS..SBendtrans-95.7-4.3-177.362.112.6000114.8K20 G24 I40K20-D42 WeakPolarHBondContact CE-O 3.39Å; G24-D42 PolarHBondContact N-OD2 3.05Å; G24-D42 VanDerWaalsContact N-OD2 3.15Å; I40-D42 VanDerWaalsContact CG2-CG 3.49Å; I40-D42 WeakPolarHBondContact CG2-OD1 3.35Å
43E88.7Confident93.4Very high134 Ų13472 Ų7263%0.62635%0.346SS*.SBendtrans-89.4-43.4-173.6-58.2-176.316600113.2Y47E43-Y47 PolarHBondContact N-OH 3.46Å
44K90.9Very high93.5Very high99 Ų9970.7 Ų70.743%0.4334%0.34SS..  trans-111.1155.7-172.3-62.7175.3176.2169.20111.6P21 Y46 Y47 D57P21-K44 VanDerWaalsContact CD-O 3.29Å; P21-K44 WeakPolarHBondContact CD-O 3.18Å; K44-Y46 VanDerWaalsContact C-N 3.35Å; K44-Y46 WeakPolarHBondContact CB-O 3.2Å; K44-Y47 HydrophobicContact CB-CD2 4.5Å; K44-Y47 HydrophobicContact CB-CE1 4.02Å; K44-Y47 HydrophobicContact CB-CE2 3.9Å; K44-Y47 HydrophobicContact CD-CD1 4.33Å; K44-Y47 HydrophobicContact CD-CE1 3.94Å; K44-Y47 HydrophobicContact CG-CE1 4.21Å; K44-Y47 PolarHBondContact N-OH 2.91Å; K44-Y47 WeakPolarHBondContact O-CE2 3.35Å; K44-D57 IonicContact NZ-OD1 2.62Å; K44-D57 PolarHBondContact NZ-OD1 3.44Å
45K91.6Very high93.3Very high100 Ų10065.4 Ų65.444%0.43532%0.321SS..SBendtrans-73.2-25.6176.154168.8-172.3173.40113.7C14 A18 G19 Y74C14-K45 VanDerWaalsContact SG-CD 3.53Å; C14-K45 WeakPolarHBondContact SG-CE 3.34Å; C14-K45 PolarHBondContact SG-NZ 3.46Å; C14-K45 VanDerWaalsContact SG-NZ 3.43Å; A18-K45 HydrophobicContact CB-CB 4.4Å; G19-K45 WeakPolarHBondContact O-CA 3.34Å; K45-Y74 PolarHBondContact O-N 3.07Å; K45-Y74 VanDerWaalsContact O-N 3.08Å
46Y94.5Very high93.2Very high70 Ų7060.7 Ų60.728%0.27530%0.297SS..EExtended strand (participates in β ladder)trans-146.6158.7173.171.8-91.6000110F12 C14 K44 L48 L72F12-Y46 AromaticContact CD1-CD2 3.86Å; F12-Y46 HydrophobicContact CD1-CD2 3.86Å; F12-Y46 HydrophobicContact CD1-CE2 4.02Å; F12-Y46 HydrophobicContact CD1-CG 4.23Å; F12-Y46 HydrophobicContact CE1-CD1 4.5Å; F12-Y46 HydrophobicContact CE1-CD2 4.03Å; F12-Y46 HydrophobicContact CE1-CG 4Å; C14-Y46 HydrophobicContact CB-CD1 3.73Å; C14-Y46 HydrophobicContact CB-CE1 3.76Å; C14-Y46 WeakPolarHBondContact SG-CD1 3.09Å; K44-Y46 VanDerWaalsContact C-N 3.35Å; K44-Y46 WeakPolarHBondContact CB-O 3.2Å; Y46-L48 HydrophobicContact CD2-CD2 4.34Å; Y46-L48 HydrophobicContact CD2-CG 4.15Å; Y46-L48 HydrophobicContact CE2-CD1 4.23Å; Y46-L48 HydrophobicContact CE2-CD2 4.42Å; Y46-L48 HydrophobicContact CE2-CG 3.98Å; Y46-L72 CarbonylContact C-O 3.46Å; Y46-L72 WeakPolarHBondContact CA-O 3.24Å; Y46-L72 WeakPolarHBondContact CB-O 3.45Å
47Y95.1Very high93.2Very high10 Ų1060 Ų604%0.03929%0.291CS..EExtended strand (participates in β ladder)trans-134.3136.8175.8-67.6-91000110I41 E43 K44 D57 F58 A71 L72I41-Y47 VanDerWaalsContact C-OH 3.3Å; I41-Y47 WeakPolarHBondContact CA-OH 3.2Å; I41-Y47 HydrophobicContact CB-CD2 4.08Å; I41-Y47 HydrophobicContact CB-CE2 3.7Å; I41-Y47 HydrophobicContact CG2-CD2 4.15Å; I41-Y47 HydrophobicContact CG2-CE2 4.14Å; I41-Y47 WeakPolarHBondContact O-CE2 3.11Å; E43-Y47 PolarHBondContact N-OH 3.46Å; K44-Y47 HydrophobicContact CB-CD2 4.5Å; K44-Y47 HydrophobicContact CB-CE1 4.02Å; K44-Y47 HydrophobicContact CB-CE2 3.9Å; K44-Y47 HydrophobicContact CD-CD1 4.33Å; K44-Y47 HydrophobicContact CD-CE1 3.94Å; K44-Y47 HydrophobicContact CG-CE1 4.21Å; K44-Y47 PolarHBondContact N-OH 2.91Å; K44-Y47 WeakPolarHBondContact O-CE2 3.35Å; Y47-D57 WeakPolarHBondContact CA-OD2 3.4Å; Y47-D57 HydrophobicContact CD1-CB 3.93Å; Y47-F58 HydrophobicContact CD1-CD2 4.13Å; Y47-F58 HydrophobicContact CD1-CE1 4.49Å; Y47-F58 AromaticContact CD1-CE2 3.27Å; Y47-F58 HydrophobicContact CD1-CE2 3.27Å; Y47-F58 AromaticContact CD1-CZ 3.49Å; Y47-F58 HydrophobicContact CD1-CZ 3.49Å; Y47-F58 VanDerWaalsContact CD1-CZ 3.49Å; Y47-F58 HydrophobicContact CD2-CE2 4.38Å; Y47-F58 HydrophobicContact CE1-CE2 4.03Å; Y47-F58 AromaticContact CE1-CZ 3.8Å; Y47-F58 HydrophobicContact CE1-CZ 3.8Å; Y47-F58 HydrophobicContact CG-CD2 4.27Å; Y47-F58 AromaticContact CG-CE2 3.47Å; Y47-F58 HydrophobicContact CG-CE2 3.47Å; Y47-F58 VanDerWaalsContact CG-CE2 3.47Å; Y47-F58 HydrophobicContact CG-CZ 4.12Å; Y47-A71 WeakPolarHBondContact O-CA 3.4Å; Y47-L72 PolarHBondContact N-O 2.92Å; Y47-L72 PolarHBondContact O-N 2.84Å
48L95.4Very high93.3Very high10 Ų1056.7 Ų56.75%0.05228%0.275CS..EExtended strand (participates in β ladder)trans-98.5137.2177.8-67178.2000111.4F12 Y46 C56 D57 F58 V68 A71 L86F12-L48 HydrophobicContact CB-CD2 3.91Å; F12-L48 HydrophobicContact CD1-CD2 4.12Å; F12-L48 HydrophobicContact CG-CD2 4.04Å; Y46-L48 HydrophobicContact CD2-CD2 4.34Å; Y46-L48 HydrophobicContact CD2-CG 4.15Å; Y46-L48 HydrophobicContact CE2-CD1 4.23Å; Y46-L48 HydrophobicContact CE2-CD2 4.42Å; Y46-L48 HydrophobicContact CE2-CG 3.98Å; L48-C56 HydrophobicContact CB-CB 4.25Å; L48-D57 PolarHBondContact N-OD2 3.04Å; L48-D57 PolarHBondContact O-N 2.88Å; L48-D57 VanDerWaalsContact O-N 3.14Å; L48-F58 PolarHBondContact O-N 3.49Å; L48-V68 HydrophobicContact CD2-CG1 4.37Å; L48-A71 HydrophobicContact CD2-CB 3.7Å; L48-L86 HydrophobicContact CD2-CD1 4Å
49F96.3Very high93.3Very high0 Ų055.4 Ų55.40%028%0.276CS..EExtended strand (participates in β ladder)trans-114.3133.9177.4-71.2-92.9000109.7L27 F58 I60 H69 S70 L72 F115 Y122L27-F49 HydrophobicContact CD1-CE1 4.15Å; L27-F49 HydrophobicContact CD1-CZ 3.55Å; F49-F58 WeakPolarHBondContact CA-O 3.08Å; F49-F58 HydrophobicContact CD1-CB 3.77Å; F49-F58 HydrophobicContact CD1-CD2 4.28Å; F49-F58 HydrophobicContact CD1-CG 4.49Å; F49-F58 HydrophobicContact CE1-CB 3.73Å; F49-F58 AromaticContact CE1-CD2 3.6Å; F49-F58 HydrophobicContact CE1-CD2 3.6Å; F49-F58 HydrophobicContact CE1-CG 4Å; F49-F58 AromaticContact CE2-CD2 3.85Å; F49-F58 HydrophobicContact CE2-CD2 3.85Å; F49-F58 HydrophobicContact CE2-CE2 4.48Å; F49-F58 HydrophobicContact CG-CB 4.44Å; F49-F58 HydrophobicContact CZ-CB 4.35Å; F49-F58 AromaticContact CZ-CD2 3.35Å; F49-F58 HydrophobicContact CZ-CD2 3.35Å; F49-F58 AromaticContact CZ-CE2 3.99Å; F49-F58 HydrophobicContact CZ-CE2 3.99Å; F49-F58 HydrophobicContact CZ-CG 4.21Å; F49-I60 HydrophobicContact CB-CD1 3.76Å; F49-I60 HydrophobicContact CD1-CD1 4.2Å; F49-I60 HydrophobicContact CD1-CG1 4.46Å; F49-I60 HydrophobicContact CG-CD1 4.46Å; F49-H69 WeakPolarHBondContact O-CA 3.38Å; F49-H69 WeakPolarHBondContact O-CB 3.24Å; F49-H69 PolarHBondContact O-N 2.98Å; F49-S70 WeakPolarHBondContact CB-OG 3.39Å; F49-S70 PolarHBondContact N-O 2.93Å; F49-S70 PolarHBondContact O-N 3.44Å; F49-L72 HydrophobicContact CD2-CB 4.25Å; F49-L72 HydrophobicContact CE2-CB 3.55Å; F49-L72 HydrophobicContact CE2-CD2 4.25Å; F49-L72 HydrophobicContact CE2-CG 4.44Å; F49-L72 HydrophobicContact CZ-CD2 4.47Å; F49-F115 HydrophobicContact CB-CZ 4.41Å; F49-F115 AromaticContact CD1-CE2 3.78Å; F49-F115 HydrophobicContact CD1-CE2 3.78Å; F49-F115 AromaticContact CD1-CZ 3.91Å; F49-F115 HydrophobicContact CD1-CZ 3.91Å; F49-F115 HydrophobicContact CD2-CZ 4.47Å; F49-F115 HydrophobicContact CE1-CE2 4.2Å; F49-F115 HydrophobicContact CE1-CZ 4.31Å; F49-F115 HydrophobicContact CG-CE2 4.28Å; F49-F115 AromaticContact CG-CZ 3.99Å; F49-F115 HydrophobicContact CG-CZ 3.99Å; F49-Y122 HydrophobicContact CE1-CD1 4.2Å; F49-Y122 HydrophobicContact CE1-CE1 4.16Å
50G95.4Very high93.3Very high0 Ų054.8 Ų54.80%027%0.272CS..EExtended strand (participates in β ladder)trans170.1178.5175.500000112.8N52 F58 T59 I60 S66 R67G50-N52 VanDerWaalsContact C-N 3.31Å; G50-N52 PolarHBondContact O-N 3.37Å; G50-F58 PolarHBondContact N-O 3.47Å; G50-T59 CarbonylContact O-C 3.51Å; G50-T59 VanDerWaalsContact O-CA 3.3Å; G50-T59 WeakPolarHBondContact O-CA 3.31Å; G50-I60 PolarHBondContact O-N 2.94Å; G50-S66 WeakPolarHBondContact CA-O 3.09Å; G50-R67 CarbonylContact C-O 3.44Å; G50-R67 WeakPolarHBondContact CA-O 3.47Å
51R95.1Very high93.2Very high115 Ų11557.1 Ų57.143%0.43429%0.286SS..SBendtrans-77.4-14.5-179.274.8171.386.51774.6114.2P53 I60 Q63 C65 S66 R67R51-P53 VanDerWaalsContact O-CD 3.3Å; R51-P53 WeakPolarHBondContact O-CD 3.24Å; R51-I60 WeakPolarHBondContact CA-O 3.47Å; R51-Q63 PolarHBondContact NH2-O 3.02Å; R51-C65 PolarHBondContact NE-O 3.46Å; R51-C65 PolarHBondContact NH2-O 2.87Å; R51-S66 PolarHBondContact N-O 2.78Å; R51-R67 HydrophobicContact CG-CB 4.48Å; R51-R67 HydrophobicContact CG-CG 4.14Å; R51-R67 PolarHBondContact N-O 3.43Å
52N93.5Very high93.3Very high41 Ų4159.1 Ų59.122%0.21930%0.295CS..  trans-92.8108.1-174.9-172.17.6000111.4G50 D54 V55 C56 R67G50-N52 VanDerWaalsContact C-N 3.31Å; G50-N52 PolarHBondContact O-N 3.37Å; N52-D54 VanDerWaalsContact C-N 3.27Å; N52-D54 PolarHBondContact O-N 2.91Å; N52-D54 PolarHBondContact OD1-N 3.07Å; N52-V55 PolarHBondContact O-N 3.47Å; N52-C56 VanDerWaalsContact O-CB 3.27Å; N52-C56 WeakPolarHBondContact O-CB 3.49Å; N52-C56 PolarHBondContact O-N 3.3Å; N52-R67 HydrophobicContact CB-CB 4.06Å; N52-R67 WeakPolarHBondContact CB-O 3.19Å; N52-R67 PolarHBondContact N-O 3.24Å; N52-R67 VanDerWaalsContact N-O 3.13Å
53P93.1Very high93.5Very high83 Ų8364.1 Ų64.154%0.53932%0.317SS..THydrogen-bonded Turntrans-65.4-26.7179.526.4-34.9000114R51 V55 T59R51-P53 VanDerWaalsContact O-CD 3.3Å; R51-P53 WeakPolarHBondContact O-CD 3.24Å; P53-V55 PolarHBondContact O-N 3.47Å; P53-T59 VanDerWaalsContact CA-CG2 3.47Å; P53-T59 HydrophobicContact CB-CG2 3.61Å
54D91Very high93.8Very high145 Ų14557.8 Ų57.878%0.77529%0.288SS*.THydrogen-bonded Turntrans-72.5-23.3-174.4-59.2-28.1000112.3N52N52-D54 VanDerWaalsContact C-N 3.27Å; N52-D54 PolarHBondContact O-N 2.91Å; N52-D54 PolarHBondContact OD1-N 3.07Å
55V90.7Very high94.1Very high54 Ų5453 Ų5333%0.32727%0.267SS..THydrogen-bonded Turntrans-116.2-33.8-174.6-179.80000111.9L11 N52 P53 V68L11-V55 HydrophobicContact CD1-CG1 4.09Å; N52-V55 PolarHBondContact O-N 3.47Å; P53-V55 PolarHBondContact O-N 3.47Å; V55-V68 HydrophobicContact CB-CG2 4.5Å; V55-V68 HydrophobicContact CG1-CG2 3.87Å
56C93.6Very high94.2Very high7 Ų749.1 Ų49.15%0.04725%0.252CS..  trans-93140.9-177.2-60.60000111.4L48 N52 R67L48-C56 HydrophobicContact CB-CB 4.25Å; N52-C56 VanDerWaalsContact O-CB 3.27Å; N52-C56 WeakPolarHBondContact O-CB 3.49Å; N52-C56 PolarHBondContact O-N 3.3Å; C56-R67 PolarHBondContact SG-O 3.37Å
57D93.5Very high94.2Very high57 Ų5754.6 Ų54.631%0.30527%0.273SS..SBendtrans-70.6-37.3173-54.1-83000111.5K44 Y47 L48K44-D57 IonicContact NZ-OD1 2.62Å; K44-D57 PolarHBondContact NZ-OD1 3.44Å; Y47-D57 WeakPolarHBondContact CA-OD2 3.4Å; Y47-D57 HydrophobicContact CD1-CB 3.93Å; L48-D57 PolarHBondContact N-OD2 3.04Å; L48-D57 PolarHBondContact O-N 2.88Å; L48-D57 VanDerWaalsContact O-N 3.14Å
58F94.5Very high94.2Very high25 Ų2555 Ų5511%0.1128%0.276CS..EExtended strand (participates in β ladder)trans-118.5119.1179.5-59.2-52.8000110.8L39 I41 Y47 L48 F49 G50L39-F58 HydrophobicContact CB-CD1 4.23Å; L39-F58 HydrophobicContact CB-CE1 3.7Å; L39-F58 HydrophobicContact CB-CZ 3.9Å; L39-F58 HydrophobicContact CD1-CB 4.31Å; L39-F58 HydrophobicContact CD1-CD1 3.67Å; L39-F58 HydrophobicContact CD1-CD2 4.38Å; L39-F58 HydrophobicContact CD1-CE1 4.02Å; L39-F58 HydrophobicContact CD1-CG 3.86Å; L39-F58 HydrophobicContact CD1-CZ 4.49Å; L39-F58 HydrophobicContact CD2-CD1 3.73Å; L39-F58 HydrophobicContact CD2-CE1 3.78Å; L39-F58 HydrophobicContact CG-CD1 4.08Å; L39-F58 HydrophobicContact CG-CE1 4.04Å; I41-F58 HydrophobicContact CG2-CE2 3.81Å; I41-F58 HydrophobicContact CG2-CZ 3.9Å; Y47-F58 HydrophobicContact CD1-CD2 4.13Å; Y47-F58 HydrophobicContact CD1-CE1 4.49Å; Y47-F58 AromaticContact CD1-CE2 3.27Å; Y47-F58 HydrophobicContact CD1-CE2 3.27Å; Y47-F58 AromaticContact CD1-CZ 3.49Å; Y47-F58 HydrophobicContact CD1-CZ 3.49Å; Y47-F58 VanDerWaalsContact CD1-CZ 3.49Å; Y47-F58 HydrophobicContact CD2-CE2 4.38Å; Y47-F58 HydrophobicContact CE1-CE2 4.03Å; Y47-F58 AromaticContact CE1-CZ 3.8Å; Y47-F58 HydrophobicContact CE1-CZ 3.8Å; Y47-F58 HydrophobicContact CG-CD2 4.27Å; Y47-F58 AromaticContact CG-CE2 3.47Å; Y47-F58 HydrophobicContact CG-CE2 3.47Å; Y47-F58 VanDerWaalsContact CG-CE2 3.47Å; Y47-F58 HydrophobicContact CG-CZ 4.12Å; L48-F58 PolarHBondContact O-N 3.49Å; F49-F58 WeakPolarHBondContact CA-O 3.08Å; F49-F58 HydrophobicContact CD1-CB 3.77Å; F49-F58 HydrophobicContact CD1-CD2 4.28Å; F49-F58 HydrophobicContact CD1-CG 4.49Å; F49-F58 HydrophobicContact CE1-CB 3.73Å; F49-F58 AromaticContact CE1-CD2 3.6Å; F49-F58 HydrophobicContact CE1-CD2 3.6Å; F49-F58 HydrophobicContact CE1-CG 4Å; F49-F58 AromaticContact CE2-CD2 3.85Å; F49-F58 HydrophobicContact CE2-CD2 3.85Å; F49-F58 HydrophobicContact CE2-CE2 4.48Å; F49-F58 HydrophobicContact CG-CB 4.44Å; F49-F58 HydrophobicContact CZ-CB 4.35Å; F49-F58 AromaticContact CZ-CD2 3.35Å; F49-F58 HydrophobicContact CZ-CD2 3.35Å; F49-F58 AromaticContact CZ-CE2 3.99Å; F49-F58 HydrophobicContact CZ-CE2 3.99Å; F49-F58 HydrophobicContact CZ-CG 4.21Å; G50-F58 PolarHBondContact N-O 3.47Å
59T94.9Very high94.2Very high75 Ų7554.6 Ų54.646%0.4627%0.274SS..EExtended strand (participates in β ladder)trans-86.6127.8-177.550.70000111.2G50 P53G50-T59 CarbonylContact O-C 3.51Å; G50-T59 VanDerWaalsContact O-CA 3.3Å; G50-T59 WeakPolarHBondContact O-CA 3.31Å; P53-T59 VanDerWaalsContact CA-CG2 3.47Å; P53-T59 HydrophobicContact CB-CG2 3.61Å
60I94.4Very high94.2Very high1 Ų154.6 Ų54.61%0.00527%0.274CS..  trans-107.8108173.8-51.7170.4000108.1F49 G50 R51 H62 C65 F115F49-I60 HydrophobicContact CB-CD1 3.76Å; F49-I60 HydrophobicContact CD1-CD1 4.2Å; F49-I60 HydrophobicContact CD1-CG1 4.46Å; F49-I60 HydrophobicContact CG-CD1 4.46Å; G50-I60 PolarHBondContact O-N 2.94Å; R51-I60 WeakPolarHBondContact CA-O 3.47Å; I60-H62 VanDerWaalsContact C-N 3.31Å; I60-H62 HydrophobicContact CG2-CB 4.33Å; I60-H62 PolarHBondContact O-N 3.15Å; I60-C65 HydrophobicContact CB-CB 4.26Å; I60-C65 HydrophobicContact CG2-CB 4.06Å; I60-C65 VanDerWaalsContact CG2-SG 3.52Å; I60-F115 HydrophobicContact CD1-CB 3.78Å; I60-F115 HydrophobicContact CD1-CD1 4.35Å; I60-F115 HydrophobicContact CD1-CD2 3.34Å; I60-F115 HydrophobicContact CD1-CE2 3.96Å; I60-F115 HydrophobicContact CD1-CG 3.56Å; I60-F115 HydrophobicContact CG1-CD2 4.33Å
61D91.5Very high94.2Very high136 Ų13654.6 Ų54.673%0.72727%0.274SS*.  trans-82.376.8177.9-172.622.2000110.8
62H94.7Very high94.3Very high48 Ų4849.3 Ų49.322%0.22225%0.254CS..  trans-151.5136.6173.8-160.7-93.6000112.7I60 S64 C65 A117I60-H62 VanDerWaalsContact C-N 3.31Å; I60-H62 HydrophobicContact CG2-CB 4.33Å; I60-H62 PolarHBondContact O-N 3.15Å; H62-S64 PolarHBondContact CE1-OG 3.29Å; H62-S64 PolarHBondContact ND1-N 2.65Å; H62-S64 PolarHBondContact ND1-OG 2.93Å; H62-S64 PolarHBondContact O-N 3.4Å; H62-C65 HydrophobicContact CB-CB 4.41Å; H62-C65 PolarHBondContact O-N 2.93Å; H62-A117 PolarHBondContact CE1-O 2.98Å; H62-A117 VanDerWaalsContact CE1-O 3.27Å; H62-A117 PolarHBondContact NE2-O 2.74Å
63Q94.9Very high94.4Very high136 Ų13647.4 Ų47.464%0.63624%0.244SC*.THydrogen-bonded Turntrans-62.8-27.9-176.964.379.64.800114.1R51R51-Q63 PolarHBondContact NH2-O 3.02Å
64S95.5Very high94.5Very high1 Ų144.3 Ų44.31%0.00722%0.222CC..THydrogen-bonded Turntrans-87.7-4.8179.372.60000113.3H62 H90 A117H62-S64 PolarHBondContact CE1-OG 3.29Å; H62-S64 PolarHBondContact ND1-N 2.65Å; H62-S64 PolarHBondContact ND1-OG 2.93Å; H62-S64 PolarHBondContact O-N 3.4Å; S64-H90 VanDerWaalsContact CB-CD2 3.41Å; S64-H90 WeakPolarHBondContact CB-CD2 3.45Å; S64-H90 PolarHBondContact O-CD2 3.28Å; S64-A117 WeakPolarHBondContact OG-CA 3.46Å; S64-A117 WeakPolarHBondContact OG-CB 3.45Å; S64-A117 PolarHBondContact OG-N 3.12Å
65C95.9Very high94.6Very high0 Ų038.5 Ų38.50%019%0.19CC..SBendtrans-88139.3174.6-69.10000109.9R51 I60 H62 F115R51-C65 PolarHBondContact NE-O 3.46Å; R51-C65 PolarHBondContact NH2-O 2.87Å; I60-C65 HydrophobicContact CB-CB 4.26Å; I60-C65 HydrophobicContact CG2-CB 4.06Å; I60-C65 VanDerWaalsContact CG2-SG 3.52Å; H62-C65 HydrophobicContact CB-CB 4.41Å; H62-C65 PolarHBondContact O-N 2.93Å; C65-F115 PolarHBondContact SG-O 3.42Å
66S95.3Very high94.6Very high17 Ų1742.5 Ų42.512%0.11920%0.199CC..  trans-73.5165.9-178.3-62.10000111.3G50 R51 V68 H69 T89G50-S66 WeakPolarHBondContact CA-O 3.09Å; R51-S66 PolarHBondContact N-O 2.78Å; S66-V68 VanDerWaalsContact C-N 3.28Å; S66-V68 WeakPolarHBondContact CB-O 3.37Å; S66-V68 PolarHBondContact O-N 2.68Å; S66-H69 PolarHBondContact N-ND1 2.67Å; S66-T89 PolarHBondContact OG-N 3.15Å
67R94Very high94.5Very high186 Ų18648.4 Ų48.470%0.70223%0.226SC*.SBendtrans-53.9-48.1173.6-71.6-175.2-1751791.1111.6G50 R51 N52 C56G50-R67 CarbonylContact C-O 3.44Å; G50-R67 WeakPolarHBondContact CA-O 3.47Å; R51-R67 HydrophobicContact CG-CB 4.48Å; R51-R67 HydrophobicContact CG-CG 4.14Å; R51-R67 PolarHBondContact N-O 3.43Å; N52-R67 HydrophobicContact CB-CB 4.06Å; N52-R67 WeakPolarHBondContact CB-O 3.19Å; N52-R67 PolarHBondContact N-O 3.24Å; N52-R67 VanDerWaalsContact N-O 3.13Å; C56-R67 PolarHBondContact SG-O 3.37Å
68V94.9Very high94.4Very high19 Ų1950.1 Ų50.112%0.11524%0.235CC..SBendtrans-120.5118.2162.6-174.40000105.4L11 L48 V55 S66 L86L11-V68 HydrophobicContact CD2-CG2 3.79Å; L48-V68 HydrophobicContact CD2-CG1 4.37Å; V55-V68 HydrophobicContact CB-CG2 4.5Å; V55-V68 HydrophobicContact CG1-CG2 3.87Å; S66-V68 VanDerWaalsContact C-N 3.28Å; S66-V68 WeakPolarHBondContact CB-O 3.37Å; S66-V68 PolarHBondContact O-N 2.68Å; V68-L86 HydrophobicContact CG1-CD1 3.42Å; V68-L86 VanDerWaalsContact CG1-CD1 3.42Å
69H95.5Very high94.2Very high0 Ų056.7 Ų56.70%026%0.263CS..  trans-107-50-169.7-173.691.4000111.2F49 S66 L86 S88 G91 T92 F115F49-H69 WeakPolarHBondContact O-CA 3.38Å; F49-H69 WeakPolarHBondContact O-CB 3.24Å; F49-H69 PolarHBondContact O-N 2.98Å; S66-H69 PolarHBondContact N-ND1 2.67Å; H69-L86 PolarHBondContact O-N 2.96Å; H69-S88 WeakPolarHBondContact CE1-CB 3.3Å; H69-S88 PolarHBondContact CE1-OG 2.7Å; H69-S88 VanDerWaalsContact CE1-OG 3.27Å; H69-S88 WeakPolarHBondContact ND1-CB 3.04Å; H69-G91 PolarHBondContact CE1-O 3.48Å; H69-G91 PolarHBondContact NE2-O 2.86Å; H69-T92 PolarHBondContact CD2-OG1 3.04Å; H69-T92 PolarHBondContact NE2-OG1 2.81Å; H69-F115 AromaticContact CD2-CD1 3.45Å; H69-F115 VanDerWaalsContact CD2-CD1 3.45Å; H69-F115 WeakPolarHBondContact CD2-CD1 3.41Å; H69-F115 AromaticContact CD2-CG 3.93Å; H69-F115 WeakPolarHBondContact NE2-CB 3.4Å; H69-F115 AromaticContact NE2-CD1 3.71Å
70S96.3Very high94.1Very high0 Ų059 Ų590%026%0.263CS..EExtended strand (participates in β ladder)trans-151.5158.8-180580000111.3F49 I84 F115F49-S70 WeakPolarHBondContact CB-OG 3.39Å; F49-S70 PolarHBondContact N-O 2.93Å; F49-S70 PolarHBondContact O-N 3.44Å; S70-I84 CarbonylContact C-O 3.59Å; S70-I84 WeakPolarHBondContact CA-O 3.41Å; S70-I84 VanDerWaalsContact CB-O 3.23Å; S70-I84 WeakPolarHBondContact CB-O 3.04Å; S70-F115 WeakPolarHBondContact OG-CE1 2.99Å
71A95.9Very high94.1Very high0 Ų059.3 Ų59.30%027%0.265CS..EExtended strand (participates in β ladder)trans-114.8131.317200000109.7F12 Y47 L48 V73 I84 L86F12-A71 HydrophobicContact CD1-CB 4.09Å; F12-A71 HydrophobicContact CD2-CB 3.85Å; F12-A71 HydrophobicContact CE1-CB 3.83Å; F12-A71 HydrophobicContact CE2-CB 3.57Å; F12-A71 HydrophobicContact CG-CB 4.09Å; F12-A71 HydrophobicContact CZ-CB 3.57Å; Y47-A71 WeakPolarHBondContact O-CA 3.4Å; L48-A71 HydrophobicContact CD2-CB 3.7Å; A71-V73 HydrophobicContact CB-CG2 4.43Å; A71-I84 PolarHBondContact N-O 3.48Å; A71-I84 PolarHBondContact O-N 3.17Å; A71-L86 HydrophobicContact CB-CD1 4.02Å; A71-L86 HydrophobicContact CB-CD2 4.48Å; A71-L86 HydrophobicContact CB-CG 4.36Å
72L95.6Very high94.3Very high4 Ų454 Ų542%0.02124%0.236CC..EExtended strand (participates in β ladder)trans-98127168.2-167.881.7000108.1L27 I41 Y46 Y47 F49 V81 F82 L83 M113L27-L72 HydrophobicContact CD1-CD2 4.09Å; I41-L72 HydrophobicContact CD1-CD2 4Å; I41-L72 HydrophobicContact CG2-CD2 4.43Å; Y46-L72 CarbonylContact C-O 3.46Å; Y46-L72 WeakPolarHBondContact CA-O 3.24Å; Y46-L72 WeakPolarHBondContact CB-O 3.45Å; Y47-L72 PolarHBondContact N-O 2.92Å; Y47-L72 PolarHBondContact O-N 2.84Å; F49-L72 HydrophobicContact CD2-CB 4.25Å; F49-L72 HydrophobicContact CE2-CB 3.55Å; F49-L72 HydrophobicContact CE2-CD2 4.25Å; F49-L72 HydrophobicContact CE2-CG 4.44Å; F49-L72 HydrophobicContact CZ-CD2 4.47Å; L72-V81 HydrophobicContact CD1-CG1 3.35Å; L72-V81 HydrophobicContact CD2-CG1 3.95Å; L72-V81 HydrophobicContact CG-CG1 3.53Å; L72-F82 CarbonylContact C-O 3.49Å; L72-F82 WeakPolarHBondContact CA-O 3.18Å; L72-L83 HydrophobicContact CD1-CB 4.26Å; L72-L83 HydrophobicContact CD1-CD1 3.98Å; L72-M113 HydrophobicContact CD1-CE 4.49Å; L72-M113 HydrophobicContact CD1-SD 4.32Å
73V95.5Very high94.4Very high1 Ų151.8 Ų51.81%0.00623%0.225CC..EExtended strand (participates in β ladder)trans-129131.2-174.7-171.20000109.4F12 P15 W17 A18 A71 F82 I84F12-V73 HydrophobicContact CE1-CG2 3.98Å; F12-V73 HydrophobicContact CZ-CG2 3.65Å; P15-V73 HydrophobicContact CG-CG1 3.98Å; W17-V73 HydrophobicContact CE3-CG1 4.18Å; W17-V73 HydrophobicContact CH2-CB 3.83Å; W17-V73 HydrophobicContact CH2-CG1 3.66Å; W17-V73 HydrophobicContact CZ3-CB 3.89Å; W17-V73 HydrophobicContact CZ3-CG1 3.37Å; A18-V73 HydrophobicContact CB-CG1 3.43Å; A18-V73 VanDerWaalsContact CB-CG1 3.43Å; A71-V73 HydrophobicContact CB-CG2 4.43Å; V73-F82 PolarHBondContact N-O 3.21Å; V73-F82 PolarHBondContact O-N 2.71Å; V73-I84 HydrophobicContact CG2-CD1 3.8Å
74Y95.3Very high94.4Very high18 Ų1845.9 Ų45.97%0.07120%0.198CC..EExtended strand (participates in β ladder)trans-91.2127.3174.5-176.2-94.5000111.1A18 G19 P21 P22 L25 K45 K79 V81A18-Y74 CarbonylContact C-O 3.56Å; A18-Y74 VanDerWaalsContact CA-O 3.24Å; A18-Y74 WeakPolarHBondContact CA-O 3.2Å; G19-Y74 PolarHBondContact N-O 3.02Å; G19-Y74 WeakPolarHBondContact O-CD1 2.95Å; P21-Y74 HydrophobicContact CB-CD1 3.98Å; P21-Y74 HydrophobicContact CB-CD2 3.65Å; P21-Y74 HydrophobicContact CB-CE1 4.22Å; P21-Y74 HydrophobicContact CB-CE2 3.92Å; P21-Y74 HydrophobicContact CB-CG 3.67Å; P21-Y74 HydrophobicContact CG-CD1 4.35Å; P21-Y74 HydrophobicContact CG-CD2 4.25Å; P21-Y74 HydrophobicContact CG-CG 3.91Å; P22-Y74 VanDerWaalsContact CD-CZ 3.45Å; P22-Y74 WeakPolarHBondContact CD-OH 3.42Å; L25-Y74 HydrophobicContact CD1-CD2 4.3Å; L25-Y74 HydrophobicContact CD1-CE2 3.89Å; K45-Y74 PolarHBondContact O-N 3.07Å; K45-Y74 VanDerWaalsContact O-N 3.08Å; Y74-K79 WeakPolarHBondContact OH-CA 3.39Å; Y74-K79 WeakPolarHBondContact OH-CB 3.02Å; Y74-V81 HydrophobicContact CD2-CG2 3.9Å; Y74-V81 HydrophobicContact CE2-CG2 4.48Å
75H94.5Very high94.5Very high24 Ų2446 Ų4611%0.11120%0.198CC..EExtended strand (participates in β ladder)trans-91.2117179.6-167.9-47.9000111.3W17 H77 L78 K79 R80 F82W17-H75 AromaticContact CD2-CD2 3.63Å; W17-H75 HydrophobicContact CE3-CB 3.74Å; W17-H75 AromaticContact CE3-CD2 3.33Å; W17-H75 AromaticContact CE3-CG 3.62Å; W17-H75 AromaticContact CG-CD2 3.97Å; W17-H75 AromaticContact CG-NE2 3.85Å; W17-H75 HydrophobicContact CZ3-CB 3.9Å; W17-H75 AromaticContact CZ3-CD2 3.97Å; H75-H77 AromaticContact CE1-CD2 3.78Å; H75-H77 PolarHBondContact ND1-N 3.12Å; H75-H77 VanDerWaalsContact ND1-N 3.17Å; H75-H77 PolarHBondContact O-N 2.92Å; H75-L78 HydrophobicContact CB-CB 4.32Å; H75-L78 PolarHBondContact ND1-N 3.47Å; H75-K79 WeakPolarHBondContact O-CA 3.29Å; H75-K79 PolarHBondContact O-N 3.37Å; H75-R80 WeakPolarHBondContact CB-O 3.42Å; H75-R80 PolarHBondContact N-O 3.32Å; H75-F82 HydrophobicContact CB-CD2 3.75Å; H75-F82 HydrophobicContact CB-CE2 3.61Å; H75-F82 AromaticContact CD2-CE2 3.9Å
76R91.2Very high94.4Very high138 Ų13847.3 Ų47.352%0.52121%0.205SC..THydrogen-bonded Turntrans-65.2-42.6-175.471.6-173.5171.3165.1-6.7114.3W17W17-R76 PolarHBondContact O-N 3.37Å; W17-R76 VanDerWaalsContact O-N 3.14Å
77H90.1Very high94.4Very high130 Ų13051.5 Ų51.560%0.60223%0.226SC*.THydrogen-bonded Turntrans-76.7-39.4-175.7-50-58.1000113H75H75-H77 AromaticContact CE1-CD2 3.78Å; H75-H77 PolarHBondContact ND1-N 3.12Å; H75-H77 VanDerWaalsContact ND1-N 3.17Å; H75-H77 PolarHBondContact O-N 2.92Å
78L91Very high94.4Very high94 Ų9443 Ų4349%0.49220%0.196SC..THydrogen-bonded Turntrans-84.8-12.2179.5-63178.8000113.4H75 R80 F82H75-L78 HydrophobicContact CB-CB 4.32Å; H75-L78 PolarHBondContact ND1-N 3.47Å; L78-R80 HydrophobicContact CB-CB 4.28Å; L78-R80 HydrophobicContact CB-CG 4.49Å; L78-R80 WeakPolarHBondContact O-CG 3.37Å; L78-R80 PolarHBondContact O-N 3.08Å; L78-F82 HydrophobicContact CD1-CE2 4.07Å; L78-F82 HydrophobicContact CD1-CZ 3.85Å
79K90.3Very high94.4Very high162 Ų16247.2 Ų47.270%0.70422%0.221SC*.THydrogen-bonded Turntrans5043.7-172.6-59.4-177.8-180-179.90112.7Y74 H75Y74-K79 WeakPolarHBondContact OH-CA 3.39Å; Y74-K79 WeakPolarHBondContact OH-CB 3.02Å; H75-K79 WeakPolarHBondContact O-CA 3.29Å; H75-K79 PolarHBondContact O-N 3.37Å
80R92.6Very high94.5Very high125 Ų12551.1 Ų51.147%0.47224%0.24SC..EExtended strand (participates in β ladder)trans-133.8150.1-173.9-75.6170.2-172.6-71.60110.7H75 L78 F82 Q106H75-R80 WeakPolarHBondContact CB-O 3.42Å; H75-R80 PolarHBondContact N-O 3.32Å; L78-R80 HydrophobicContact CB-CB 4.28Å; L78-R80 HydrophobicContact CB-CG 4.49Å; L78-R80 WeakPolarHBondContact O-CG 3.37Å; L78-R80 PolarHBondContact O-N 3.08Å; R80-F82 HydrophobicContact CB-CE2 4.06Å; R80-Q106 HydrophobicContact CB-CG 4.5Å
81V94.8Very high94.4Very high6 Ų651.1 Ų51.14%0.03624%0.24CC..EExtended strand (participates in β ladder)trans-89.9136.8176.1-178.10000109.3L72 Y74 V107 L124L72-V81 HydrophobicContact CD1-CG1 3.35Å; L72-V81 HydrophobicContact CD2-CG1 3.95Å; L72-V81 HydrophobicContact CG-CG1 3.53Å; Y74-V81 HydrophobicContact CD2-CG2 3.9Å; Y74-V81 HydrophobicContact CE2-CG2 4.48Å; V81-V107 HydrophobicContact CB-CB 4.48Å; V81-V107 HydrophobicContact CG1-CB 4.45Å; V81-V107 PolarHBondContact O-N 3.15Å; V81-L124 HydrophobicContact CB-CD2 3.85Å; V81-L124 HydrophobicContact CG1-CD2 4.34Å; V81-L124 HydrophobicContact CG2-CD1 4.33Å; V81-L124 HydrophobicContact CG2-CD2 3.83Å
82F96Very high94.5Very high26 Ų2651.1 Ų51.111%0.11424%0.24CC..EExtended strand (participates in β ladder)trans-119.8143.2174.4-72.9-97.4000110.1W17 L72 V73 H75 L78 R80 P104 Q105 Q106W17-F82 HydrophobicContact CH2-CB 4.07Å; W17-F82 HydrophobicContact CH2-CD2 4.42Å; W17-F82 HydrophobicContact CH2-CG 4.29Å; W17-F82 HydrophobicContact CZ3-CB 4.47Å; W17-F82 HydrophobicContact CZ3-CD2 4.21Å; L72-F82 CarbonylContact C-O 3.49Å; L72-F82 WeakPolarHBondContact CA-O 3.18Å; V73-F82 PolarHBondContact N-O 3.21Å; V73-F82 PolarHBondContact O-N 2.71Å; H75-F82 HydrophobicContact CB-CD2 3.75Å; H75-F82 HydrophobicContact CB-CE2 3.61Å; H75-F82 AromaticContact CD2-CE2 3.9Å; L78-F82 HydrophobicContact CD1-CE2 4.07Å; L78-F82 HydrophobicContact CD1-CZ 3.85Å; R80-F82 HydrophobicContact CB-CE2 4.06Å; F82-P104 HydrophobicContact CB-CB 4.37Å; F82-P104 HydrophobicContact CD1-CB 4.05Å; F82-Q105 CarbonylContact C-O 3.55Å; F82-Q105 VanDerWaalsContact CA-O 3.23Å; F82-Q105 WeakPolarHBondContact CA-O 3.16Å; F82-Q106 HydrophobicContact CD1-CB 4.15Å; F82-Q106 HydrophobicContact CE1-CB 3.75Å; F82-Q106 HydrophobicContact CE1-CG 4.43Å; F82-Q106 HydrophobicContact CZ-CB 4.19Å; F82-Q106 HydrophobicContact CZ-CG 4.39Å
83L96.3Very high94.5Very high0 Ų053.3 Ų53.30%025%0.249CC..EExtended strand (participates in β ladder)trans-114.1128.1174.7-17660.8000108.7L72 T92 L99 Q105 V107 M113 F115L72-L83 HydrophobicContact CD1-CB 4.26Å; L72-L83 HydrophobicContact CD1-CD1 3.98Å; L83-T92 HydrophobicContact CD2-CG2 3.48Å; L83-T92 VanDerWaalsContact CD2-CG2 3.48Å; L83-T92 HydrophobicContact CG-CG2 4.02Å; L83-L99 HydrophobicContact CB-CD1 4.31Å; L83-L99 HydrophobicContact CD2-CD1 3.85Å; L83-L99 HydrophobicContact CG-CD1 4.07Å; L83-Q105 PolarHBondContact N-O 2.83Å; L83-Q105 PolarHBondContact O-N 3.31Å; L83-V107 HydrophobicContact CB-CG2 3.53Å; L83-V107 HydrophobicContact CD2-CG2 4.44Å; L83-M113 HydrophobicContact CD1-SD 4.48Å; L83-M113 HydrophobicContact CD2-CB 4.07Å; L83-M113 HydrophobicContact CD2-CG 4.48Å; L83-M113 HydrophobicContact CD2-SD 3.82Å; L83-F115 HydrophobicContact CD1-CE1 4.23Å; L83-F115 HydrophobicContact CD2-CE1 4.36Å
84I96.1Very high94.6Very high13 Ų1354.3 Ų54.37%0.06725%0.254CS..EExtended strand (participates in β ladder)trans-119.3121.4-179.7-59.8163.3000107.5F12 S70 A71 V73 L86 P104F12-I84 HydrophobicContact CE2-CD1 4.12Å; F12-I84 HydrophobicContact CZ-CD1 4.01Å; S70-I84 CarbonylContact C-O 3.59Å; S70-I84 WeakPolarHBondContact CA-O 3.41Å; S70-I84 VanDerWaalsContact CB-O 3.23Å; S70-I84 WeakPolarHBondContact CB-O 3.04Å; A71-I84 PolarHBondContact N-O 3.48Å; A71-I84 PolarHBondContact O-N 3.17Å; V73-I84 HydrophobicContact CG2-CD1 3.8Å; I84-L86 HydrophobicContact CG2-CD2 4.15Å; I84-P104 HydrophobicContact CD1-CB 4.15Å; I84-P104 HydrophobicContact CG1-CB 3.71Å
85D96.7Very high94.5Very high2 Ų254.5 Ų54.51%0.01126%0.261CS..EExtended strand (participates in β ladder)trans-76.8125.9171-177.273000109.9N87 S88 T92 H102D85-N87 PolarHBondContact O-N 2.72Å; D85-N87 VanDerWaalsContact O-N 3.15Å; D85-N87 WeakPolarHBondContact OD2-CA 3.5Å; D85-N87 PolarHBondContact OD2-N 3.37Å; D85-S88 VanDerWaalsContact OD1-CB 3.25Å; D85-S88 WeakPolarHBondContact OD1-CB 3.23Å; D85-S88 PolarHBondContact OD1-OG 3.28Å; D85-S88 PolarHBondContact OD2-N 2.86Å; D85-T92 WeakPolarHBondContact OD1-CB 3.48Å; D85-T92 PolarHBondContact OD1-N 3.14Å; D85-T92 PolarHBondContact OD1-OG1 3.39Å; D85-H102 PolarHBondContact O-N 2.94Å
86L94.6Very high94.4Very high28 Ų2862.5 Ų62.515%0.14730%0.299CS..  trans-92.349.3-178.1-62.6177.4000110.9F12 L48 V68 H69 A71 I84F12-L86 HydrophobicContact CB-CD1 4.3Å; F12-L86 HydrophobicContact CD2-CD1 4.07Å; F12-L86 HydrophobicContact CD2-CD2 3.49Å; F12-L86 VanDerWaalsContact CD2-CD2 3.49Å; F12-L86 HydrophobicContact CD2-CG 4.41Å; F12-L86 HydrophobicContact CE2-CD2 3.9Å; F12-L86 HydrophobicContact CG-CD1 4.43Å; L48-L86 HydrophobicContact CD2-CD1 4Å; V68-L86 HydrophobicContact CG1-CD1 3.42Å; V68-L86 VanDerWaalsContact CG1-CD1 3.42Å; H69-L86 PolarHBondContact O-N 2.96Å; A71-L86 HydrophobicContact CB-CD1 4.02Å; A71-L86 HydrophobicContact CB-CD2 4.48Å; A71-L86 HydrophobicContact CB-CG 4.36Å; I84-L86 HydrophobicContact CG2-CD2 4.15Å
87N94.4Very high94.6Very high105 Ų10561.7 Ų61.756%0.56130%0.304SS*.SBendtrans55.353.2-176.9-159.366.4000112.2D85 P101D85-N87 PolarHBondContact O-N 2.72Å; D85-N87 VanDerWaalsContact O-N 3.15Å; D85-N87 WeakPolarHBondContact OD2-CA 3.5Å; D85-N87 PolarHBondContact OD2-N 3.37Å; N87-P101 HydrophobicContact CB-CB 4.42Å
88S95Very high94.8Very high8 Ų862.5 Ų62.56%0.05630%0.301CS..  trans-72.4148.3-177.970.70000112.1H69 D85 H90 G91H69-S88 WeakPolarHBondContact CE1-CB 3.3Å; H69-S88 PolarHBondContact CE1-OG 2.7Å; H69-S88 VanDerWaalsContact CE1-OG 3.27Å; H69-S88 WeakPolarHBondContact ND1-CB 3.04Å; D85-S88 VanDerWaalsContact OD1-CB 3.25Å; D85-S88 WeakPolarHBondContact OD1-CB 3.23Å; D85-S88 PolarHBondContact OD1-OG 3.28Å; D85-S88 PolarHBondContact OD2-N 2.86Å; S88-H90 VanDerWaalsContact C-N 3.34Å; S88-H90 PolarHBondContact O-N 3.15Å; S88-G91 PolarHBondContact O-N 3.19Å; S88-G91 WeakPolarHBondContact OG-CA 3.48Å; S88-G91 PolarHBondContact OG-N 2.92Å
89T95.5Very high95.1Very high107 Ų10758.5 Ų58.566%0.65628%0.28SS*.SBendtrans-62.5-41.3-175.3-530000112.4S66S66-T89 PolarHBondContact OG-N 3.15Å
90H95.7Very high95.4Very high83 Ų8356.3 Ų56.338%0.38427%0.273SS..SBendtrans-102.9-1.6-176.6-68.1-89.7000113.7S64 S88S64-H90 VanDerWaalsContact CB-CD2 3.41Å; S64-H90 WeakPolarHBondContact CB-CD2 3.45Å; S64-H90 PolarHBondContact O-CD2 3.28Å; S88-H90 VanDerWaalsContact C-N 3.34Å; S88-H90 PolarHBondContact O-N 3.15Å
91G95.6Very high95.5Very high0 Ų053.3 Ų53.30%027%0.269CS..  trans80.8159.8-177.600000113.7H69 S88 G116H69-G91 PolarHBondContact CE1-O 3.48Å; H69-G91 PolarHBondContact NE2-O 2.86Å; S88-G91 PolarHBondContact O-N 3.19Å; S88-G91 WeakPolarHBondContact OG-CA 3.48Å; S88-G91 PolarHBondContact OG-N 2.92Å; G91-G116 WeakPolarHBondContact O-CA 3.38Å; G91-G116 PolarHBondContact O-N 3.24Å
92T97.3Very high95.4Very high0 Ų059.1 Ų59.10%030%0.296CS..EExtended strand (participates in β ladder)trans-103.2143.3168.4-60.70000109.3H69 L83 D85 L99 F115H69-T92 PolarHBondContact CD2-OG1 3.04Å; H69-T92 PolarHBondContact NE2-OG1 2.81Å; L83-T92 HydrophobicContact CD2-CG2 3.48Å; L83-T92 VanDerWaalsContact CD2-CG2 3.48Å; L83-T92 HydrophobicContact CG-CG2 4.02Å; D85-T92 WeakPolarHBondContact OD1-CB 3.48Å; D85-T92 PolarHBondContact OD1-N 3.14Å; D85-T92 PolarHBondContact OD1-OG1 3.39Å; T92-L99 HydrophobicContact CG2-CD1 4.08Å; T92-L99 PolarHBondContact O-N 3.08Å; T92-F115 HydrophobicContact CG2-CD1 3.67Å; T92-F115 HydrophobicContact CG2-CE1 3.63Å
93F96.8Very high95.3Very high49 Ų4963 Ų6322%0.21531%0.313CS..EExtended strand (participates in β ladder)trans-122.8138.2-178.1-57.5-96.7000110.7I97 R98 M113 S114 G116F93-I97 CarbonylContact C-O 3.47Å; F93-I97 VanDerWaalsContact CA-O 3.3Å; F93-I97 WeakPolarHBondContact CA-O 3.4Å; F93-R98 HydrophobicContact CD1-CB 3.77Å; F93-R98 HydrophobicContact CD1-CG 4.22Å; F93-R98 HydrophobicContact CE1-CB 3.65Å; F93-R98 HydrophobicContact CE1-CG 3.87Å; F93-R98 HydrophobicContact CZ-CG 4.27Å; F93-M113 CarbonylContact O-C 3.55Å; F93-M113 WeakPolarHBondContact O-CA 3.48Å; F93-M113 WeakPolarHBondContact O-CB 3.49Å; F93-S114 WeakPolarHBondContact CB-OG 3.32Å; F93-S114 PolarHBondContact N-O 2.88Å; F93-S114 PolarHBondContact O-N 2.66Å; F93-G116 WeakPolarHBondContact CE2-O 3.22Å
94L96.1Very high95.2Very high22 Ų2265.9 Ų65.912%0.11533%0.331CS..EExtended strand (participates in β ladder)trans-111.9107.8170.3-173.967.3000107.6H96 I97 L99 Q105 Q106 V107 S111 T112 M113L94-H96 PolarHBondContact O-N 3.11Å; L94-H96 VanDerWaalsContact O-N 3.07Å; L94-I97 PolarHBondContact N-O 2.85Å; L94-I97 PolarHBondContact O-N 2.95Å; L94-L99 HydrophobicContact CB-CD1 4.35Å; L94-L99 HydrophobicContact CB-CD2 3.87Å; L94-L99 HydrophobicContact CB-CG 4.31Å; L94-Q105 HydrophobicContact CD2-CG 3.92Å; L94-Q106 WeakPolarHBondContact CD2-O 3.49Å; L94-V107 HydrophobicContact CD1-CB 4.38Å; L94-V107 HydrophobicContact CD1-CG1 3.94Å; L94-V107 HydrophobicContact CD1-CG2 4Å; L94-S111 VanDerWaalsContact CD1-OG 3.31Å; L94-S111 WeakPolarHBondContact CD1-OG 3.46Å; L94-T112 CarbonylContact C-O 3.54Å; L94-T112 WeakPolarHBondContact CD1-O 3.28Å; L94-M113 HydrophobicContact CD1-CB 4.18Å
95G93.4Very high95.2Very high22 Ų2269 Ų6923%0.22735%0.346CS..THydrogen-bonded Turntrans59.1-108.3-166.600000110.8T112G95-T112 PolarHBondContact N-O 2.95Å
96H92.1Very high95.1Very high192 Ų19272.1 Ų72.189%0.88936%0.36SS*.THydrogen-bonded Turntrans-107.82.1178-56.1-67.3000113.3L94L94-H96 PolarHBondContact O-N 3.11Å; L94-H96 VanDerWaalsContact O-N 3.07Å
97I95.4Very high95.2Very high122 Ų12271 Ų7163%0.62635%0.354SS*.EExtended strand (participates in β ladder)trans-101.2124.9-174.4-58.6172.4000109F93 L94F93-I97 CarbonylContact C-O 3.47Å; F93-I97 VanDerWaalsContact CA-O 3.3Å; F93-I97 WeakPolarHBondContact CA-O 3.4Å; L94-I97 PolarHBondContact N-O 2.85Å; L94-I97 PolarHBondContact O-N 2.95Å
98R96Very high95.2Very high146 Ų14668.9 Ų68.955%0.55135%0.346SS*.EExtended strand (participates in β ladder)trans-75.1132.1171.8-173.3175.1175.4167.52.6110F93F93-R98 HydrophobicContact CD1-CB 3.77Å; F93-R98 HydrophobicContact CD1-CG 4.22Å; F93-R98 HydrophobicContact CE1-CB 3.65Å; F93-R98 HydrophobicContact CE1-CG 3.87Å; F93-R98 HydrophobicContact CZ-CG 4.27Å
99L96.2Very high95.1Very high10 Ų1071.9 Ų71.95%0.05236%0.361CS..PPolyproline II helixtrans-84.4151.8178.6-56-171.8000111.8L83 T92 L94 Q105L83-L99 HydrophobicContact CB-CD1 4.31Å; L83-L99 HydrophobicContact CD2-CD1 3.85Å; L83-L99 HydrophobicContact CG-CD1 4.07Å; T92-L99 HydrophobicContact CG2-CD1 4.08Å; T92-L99 PolarHBondContact O-N 3.08Å; L94-L99 HydrophobicContact CB-CD1 4.35Å; L94-L99 HydrophobicContact CB-CD2 3.87Å; L94-L99 HydrophobicContact CB-CG 4.31Å; L99-Q105 HydrophobicContact CD1-CB 3.9Å; L99-Q105 HydrophobicContact CD1-CG 4.32Å; L99-Q105 HydrophobicContact CD2-CB 3.89Å; L99-Q105 HydrophobicContact CD2-CG 3.61Å; L99-Q105 HydrophobicContact CG-CB 4.44Å
100E96.6Very high95Very high117 Ų11772 Ų7255%0.54736%0.358SS..PPolyproline II helixtrans-78.4135.8173-69.4-177.5161.100110.6K103E100-K103 HydrophobicContact CB-CB 4.07Å; E100-K103 HydrophobicContact CB-CD 4.11Å; E100-K103 PolarHBondContact O-N 3.4Å; E100-K103 WeakPolarHBondContact OE2-CD 3.4Å; E100-K103 WeakPolarHBondContact OE2-CE 3.43Å; E100-K103 IonicContact OE2-NZ 2.74Å; E100-K103 PolarHBondContact OE2-NZ 3Å
101P94.9Very high94.9Very high62 Ų6269.2 Ų69.240%0.40335%0.347SS..BIsolated β-bridgetrans-53.9142.6172.8-28.336.9000112.9N87 K103N87-P101 HydrophobicContact CB-CB 4.42Å; P101-K103 PolarHBondContact O-N 3.16Å
102H92.6Very high95Very high127 Ų12771.9 Ų71.959%0.58836%0.364SS*.THydrogen-bonded Turntrans58.38.6177.9-65.6-70.8000116.3D85D85-H102 PolarHBondContact O-N 2.94Å
103K94.1Very high94.9Very high109 Ų10972 Ų7247%0.47436%0.364SS..  trans-104.2121.7177.5-166.1176.4-174.2-179.40110.2E100 P101 Q105E100-K103 HydrophobicContact CB-CB 4.07Å; E100-K103 HydrophobicContact CB-CD 4.11Å; E100-K103 PolarHBondContact O-N 3.4Å; E100-K103 WeakPolarHBondContact OE2-CD 3.4Å; E100-K103 WeakPolarHBondContact OE2-CE 3.43Å; E100-K103 IonicContact OE2-NZ 2.74Å; E100-K103 PolarHBondContact OE2-NZ 3Å; P101-K103 PolarHBondContact O-N 3.16Å; K103-Q105 PolarHBondContact O-N 3.09Å
104P94.5Very high94.9Very high59 Ų5970.9 Ų70.938%0.38336%0.362SS..EExtended strand (participates in β ladder)trans-68.3116.8174.926.3-31.4000110.3W17 F82 I84W17-P104 HydrophobicContact CZ2-CB 4.35Å; F82-P104 HydrophobicContact CB-CB 4.37Å; F82-P104 HydrophobicContact CD1-CB 4.05Å; I84-P104 HydrophobicContact CD1-CB 4.15Å; I84-P104 HydrophobicContact CG1-CB 3.71Å
105Q96.2Very high94.9Very high80 Ų8069.8 Ų69.837%0.37436%0.357SS..EExtended strand (participates in β ladder)trans-101.9132.3173.4-178.959.144.700110.2F82 L83 L94 L99 K103 V107F82-Q105 CarbonylContact C-O 3.55Å; F82-Q105 VanDerWaalsContact CA-O 3.23Å; F82-Q105 WeakPolarHBondContact CA-O 3.16Å; L83-Q105 PolarHBondContact N-O 2.83Å; L83-Q105 PolarHBondContact O-N 3.31Å; L94-Q105 HydrophobicContact CD2-CG 3.92Å; L99-Q105 HydrophobicContact CD1-CB 3.9Å; L99-Q105 HydrophobicContact CD1-CG 4.32Å; L99-Q105 HydrophobicContact CD2-CB 3.89Å; L99-Q105 HydrophobicContact CD2-CG 3.61Å; L99-Q105 HydrophobicContact CG-CB 4.44Å; K103-Q105 PolarHBondContact O-N 3.09Å; Q105-V107 PolarHBondContact O-N 2.8Å
106Q95.4Very high95Very high66 Ų6669.3 Ų69.331%0.30835%0.352SS..EExtended strand (participates in β ladder)trans-67.9132.3174.2-175.4-171.5-35.100110.9R80 F82 L94R80-Q106 HydrophobicContact CB-CG 4.5Å; F82-Q106 HydrophobicContact CD1-CB 4.15Å; F82-Q106 HydrophobicContact CE1-CB 3.75Å; F82-Q106 HydrophobicContact CE1-CG 4.43Å; F82-Q106 HydrophobicContact CZ-CB 4.19Å; F82-Q106 HydrophobicContact CZ-CG 4.39Å; L94-Q106 WeakPolarHBondContact CD2-O 3.49Å
107V95.6Very high95.1Very high4 Ų462.9 Ų62.92%0.02433%0.332CS..EExtended strand (participates in β ladder)trans-105.2112.1174-177.50000109V81 L83 L94 Q105 L124V81-V107 HydrophobicContact CB-CB 4.48Å; V81-V107 HydrophobicContact CG1-CB 4.45Å; V81-V107 PolarHBondContact O-N 3.15Å; L83-V107 HydrophobicContact CB-CG2 3.53Å; L83-V107 HydrophobicContact CD2-CG2 4.44Å; L94-V107 HydrophobicContact CD1-CB 4.38Å; L94-V107 HydrophobicContact CD1-CG1 3.94Å; L94-V107 HydrophobicContact CD1-CG2 4Å; Q105-V107 PolarHBondContact O-N 2.8Å; V107-L124 HydrophobicContact CB-CD2 4.34Å; V107-L124 HydrophobicContact CG1-CB 4.19Å; V107-L124 HydrophobicContact CG1-CD2 3.79Å
108P93.7Very high95.1Very high61 Ų6157.9 Ų57.940%0.39631%0.308SS..  trans-65.7156.4170.9-1932000112.2S111P108-S111 WeakPolarHBondContact O-CB 3.36Å; P108-S111 PolarHBondContact O-N 3.11Å
109I92.9Very high95Very high71 Ų7155.1 Ų55.136%0.36431%0.307SS..THydrogen-bonded Turntrans-62.4148.1167-49.4-57.6000108.7L25 S111 L124 E126L25-I109 HydrophobicContact CD2-CD1 3.96Å; I109-S111 PolarHBondContact O-N 3.13Å; I109-S111 VanDerWaalsContact O-N 3.08Å; I109-L124 HydrophobicContact CD1-CD2 3.79Å; I109-L124 HydrophobicContact CD1-CG 3.98Å; I109-E126 HydrophobicContact CG2-CB 4.29Å
110D93.8Very high94.9Very high111 Ų11156.8 Ų56.859%0.59431%0.313SS*.THydrogen-bonded Turntrans60.98.7-172.6-57-46.7000114.9L124D110-L124 WeakPolarHBondContact CA-O 3.11Å; D110-L124 PolarHBondContact N-O 3.38Å
111S94.9Very high94.9Very high24 Ų2453.7 Ų53.717%0.16830%0.302CS..  trans-76.6140.5172.1-167.30000110.7L94 P108 I109 T123 L124L94-S111 VanDerWaalsContact CD1-OG 3.31Å; L94-S111 WeakPolarHBondContact CD1-OG 3.46Å; P108-S111 WeakPolarHBondContact O-CB 3.36Å; P108-S111 PolarHBondContact O-N 3.11Å; I109-S111 PolarHBondContact O-N 3.13Å; I109-S111 VanDerWaalsContact O-N 3.08Å; S111-T123 WeakPolarHBondContact O-CA 3.39Å; S111-L124 PolarHBondContact O-N 3.17Å
112T95.7Very high95Very high56 Ų5650.9 Ų50.934%0.34428%0.283SS..EExtended strand (participates in β ladder)trans-91.3144.1173.554.60000110.5L94 G95 V121 Y122 T123L94-T112 CarbonylContact C-O 3.54Å; L94-T112 WeakPolarHBondContact CD1-O 3.28Å; G95-T112 PolarHBondContact N-O 2.95Å; T112-V121 HydrophobicContact CG2-CG1 3.79Å; T112-Y122 CarbonylContact C-O 3.56Å; T112-Y122 WeakPolarHBondContact CA-O 3.47Å; T112-T123 HydrophobicContact CG2-CG2 4.35Å
113M96.6Very high95.1Very high2 Ų245.6 Ų45.61%0.0126%0.26CS..EExtended strand (participates in β ladder)trans-134.7147.317262.2-167.9146.700110L27 L72 L83 F93 L94 F115 Y122L27-M113 HydrophobicContact CD1-CE 3.72Å; L27-M113 HydrophobicContact CD2-CE 3.33Å; L27-M113 HydrophobicContact CG-CE 4.12Å; L72-M113 HydrophobicContact CD1-CE 4.49Å; L72-M113 HydrophobicContact CD1-SD 4.32Å; L83-M113 HydrophobicContact CD1-SD 4.48Å; L83-M113 HydrophobicContact CD2-CB 4.07Å; L83-M113 HydrophobicContact CD2-CG 4.48Å; L83-M113 HydrophobicContact CD2-SD 3.82Å; F93-M113 CarbonylContact O-C 3.55Å; F93-M113 WeakPolarHBondContact O-CA 3.48Å; F93-M113 WeakPolarHBondContact O-CB 3.49Å; L94-M113 HydrophobicContact CD1-CB 4.18Å; M113-F115 HydrophobicContact CG-CZ 4.18Å; M113-F115 HydrophobicContact SD-CZ 4.18Å; M113-Y122 WeakPolarHBondContact CG-O 3.05Å; M113-Y122 PolarHBondContact N-O 2.8Å; M113-Y122 PolarHBondContact O-N 2.84Å
114S96.2Very high95.2Very high25 Ų2540.4 Ų40.418%0.17524%0.238CC..EExtended strand (participates in β ladder)trans-139.1155178.960.50000110.5F93F93-S114 WeakPolarHBondContact CB-OG 3.32Å; F93-S114 PolarHBondContact N-O 2.88Å; F93-S114 PolarHBondContact O-N 2.66Å
115F96.6Very high95.1Very high0 Ų042.4 Ų42.40%024%0.237CC..EExtended strand (participates in β ladder)trans-122.7120.5-169.2-59.1-65.4000110F49 I60 C65 H69 S70 L83 T92 M113 A117 S118 Y122F49-F115 HydrophobicContact CB-CZ 4.41Å; F49-F115 AromaticContact CD1-CE2 3.78Å; F49-F115 HydrophobicContact CD1-CE2 3.78Å; F49-F115 AromaticContact CD1-CZ 3.91Å; F49-F115 HydrophobicContact CD1-CZ 3.91Å; F49-F115 HydrophobicContact CD2-CZ 4.47Å; F49-F115 HydrophobicContact CE1-CE2 4.2Å; F49-F115 HydrophobicContact CE1-CZ 4.31Å; F49-F115 HydrophobicContact CG-CE2 4.28Å; F49-F115 AromaticContact CG-CZ 3.99Å; F49-F115 HydrophobicContact CG-CZ 3.99Å; I60-F115 HydrophobicContact CD1-CB 3.78Å; I60-F115 HydrophobicContact CD1-CD1 4.35Å; I60-F115 HydrophobicContact CD1-CD2 3.34Å; I60-F115 HydrophobicContact CD1-CE2 3.96Å; I60-F115 HydrophobicContact CD1-CG 3.56Å; I60-F115 HydrophobicContact CG1-CD2 4.33Å; C65-F115 PolarHBondContact SG-O 3.42Å; H69-F115 AromaticContact CD2-CD1 3.45Å; H69-F115 VanDerWaalsContact CD2-CD1 3.45Å; H69-F115 WeakPolarHBondContact CD2-CD1 3.41Å; H69-F115 AromaticContact CD2-CG 3.93Å; H69-F115 WeakPolarHBondContact NE2-CB 3.4Å; H69-F115 AromaticContact NE2-CD1 3.71Å; S70-F115 WeakPolarHBondContact OG-CE1 2.99Å; L83-F115 HydrophobicContact CD1-CE1 4.23Å; L83-F115 HydrophobicContact CD2-CE1 4.36Å; T92-F115 HydrophobicContact CG2-CD1 3.67Å; T92-F115 HydrophobicContact CG2-CE1 3.63Å; M113-F115 HydrophobicContact CG-CZ 4.18Å; M113-F115 HydrophobicContact SD-CZ 4.18Å; F115-A117 PolarHBondContact O-N 2.73Å; F115-S118 WeakPolarHBondContact O-CB 3.46Å; F115-S118 PolarHBondContact O-N 2.84Å; F115-Y122 AromaticContact CD2-CD2 3.67Å; F115-Y122 HydrophobicContact CD2-CD2 3.67Å; F115-Y122 AromaticContact CD2-CE2 3.44Å; F115-Y122 HydrophobicContact CD2-CE2 3.44Å; F115-Y122 VanDerWaalsContact CD2-CE2 3.44Å; F115-Y122 HydrophobicContact CE2-CD1 4.34Å; F115-Y122 AromaticContact CE2-CD2 3.4Å; F115-Y122 HydrophobicContact CE2-CD2 3.4Å; F115-Y122 VanDerWaalsContact CE2-CD2 3.4Å; F115-Y122 HydrophobicContact CE2-CE1 4.42Å; F115-Y122 AromaticContact CE2-CE2 3.54Å; F115-Y122 HydrophobicContact CE2-CE2 3.54Å; F115-Y122 AromaticContact CE2-CG 3.87Å; F115-Y122 HydrophobicContact CE2-CG 3.87Å
116G95Very high94.8Very high12 Ų1243.1 Ų43.112%0.12424%0.241CC..THydrogen-bonded Turntrans49.8-120.7-174.500000112.9G91 F93G91-G116 WeakPolarHBondContact O-CA 3.38Å; G91-G116 PolarHBondContact O-N 3.24Å; F93-G116 WeakPolarHBondContact CE2-O 3.22Å
117A94.6Very high94Very high57 Ų5745.4 Ų45.447%0.47125%0.249SC..THydrogen-bonded Turntrans-109.621.9176.900000112.4H62 S64 F115H62-A117 PolarHBondContact CE1-O 2.98Å; H62-A117 VanDerWaalsContact CE1-O 3.27Å; H62-A117 PolarHBondContact NE2-O 2.74Å; S64-A117 WeakPolarHBondContact OG-CA 3.46Å; S64-A117 WeakPolarHBondContact OG-CB 3.45Å; S64-A117 PolarHBondContact OG-N 3.12Å; F115-A117 PolarHBondContact O-N 2.73Å
118S94.6Very high92.5Very high16 Ų1650.7 Ų50.711%0.11228%0.284CS..  trans-56.5136172.3164.80000110.7F115 R120F115-S118 WeakPolarHBondContact O-CB 3.46Å; F115-S118 PolarHBondContact O-N 2.84Å; S118-R120 VanDerWaalsContact C-N 3.25Å; S118-R120 WeakPolarHBondContact OG-CA 3.23Å; S118-R120 WeakPolarHBondContact OG-CB 3.3Å; S118-R120 PolarHBondContact OG-N 3.07Å; S118-R120 PolarHBondContact OG-O 2.75Å
119T93.9Very high90.6Very high89 Ų8953.1 Ų53.155%0.54629%0.29SS..SBendtrans-79-9.8169.750.60000113.1
120R95.1Very high88.4Confident44 Ų4455.7 Ų55.717%0.16631%0.312CS..EExtended strand (participates in β ladder)trans-81.2134.2174.6-55.5-176-174.4-163.82110.2V29 V30 K31 S118 Y122V29-R120 HydrophobicContact CG1-CB 4.08Å; V29-R120 HydrophobicContact CG1-CG 4.39Å; V30-R120 CarbonylContact O-C 3.53Å; V30-R120 VanDerWaalsContact O-CA 3.3Å; V30-R120 WeakPolarHBondContact O-CA 3.49Å; K31-R120 HydrophobicContact CB-CG 4.28Å; K31-R120 HydrophobicContact CD-CG 4.45Å; K31-R120 HydrophobicContact CG-CG 4.36Å; S118-R120 VanDerWaalsContact C-N 3.25Å; S118-R120 WeakPolarHBondContact OG-CA 3.23Å; S118-R120 WeakPolarHBondContact OG-CB 3.3Å; S118-R120 PolarHBondContact OG-N 3.07Å; S118-R120 PolarHBondContact OG-O 2.75Å; R120-Y122 HydrophobicContact CB-CE2 3.92Å
121V95.6Very high86Confident53 Ų5357.6 Ų57.632%0.32132%0.317SS..EExtended strand (participates in β ladder)trans-114.7131.1174.2-178.60000108.1V30 T112V30-V121 PolarHBondContact N-O 2.87Å; V30-V121 PolarHBondContact O-N 3.21Å; T112-V121 HydrophobicContact CG2-CG1 3.79Å
122Y96.7Very high83.8Confident3 Ų363.5 Ų63.51%0.01235%0.345CS..EExtended strand (participates in β ladder)trans-105.8122.5-178.9-60.4-106.7000107.6D28 V29 L39 F49 T112 M113 F115 R120D28-Y122 CarbonylContact O-C 3.49Å; D28-Y122 WeakPolarHBondContact O-CA 3.2Å; V29-Y122 HydrophobicContact CB-CD1 4.41Å; V29-Y122 HydrophobicContact CB-CE1 4.35Å; V29-Y122 HydrophobicContact CG1-CD1 4.27Å; V29-Y122 HydrophobicContact CG1-CE1 3.89Å; V29-Y122 HydrophobicContact CG2-CD1 3.62Å; V29-Y122 HydrophobicContact CG2-CE1 3.58Å; L39-Y122 HydrophobicContact CD1-CD1 4.3Å; L39-Y122 HydrophobicContact CD1-CE1 4.07Å; F49-Y122 HydrophobicContact CE1-CD1 4.2Å; F49-Y122 HydrophobicContact CE1-CE1 4.16Å; T112-Y122 CarbonylContact C-O 3.56Å; T112-Y122 WeakPolarHBondContact CA-O 3.47Å; M113-Y122 WeakPolarHBondContact CG-O 3.05Å; M113-Y122 PolarHBondContact N-O 2.8Å; M113-Y122 PolarHBondContact O-N 2.84Å; F115-Y122 AromaticContact CD2-CD2 3.67Å; F115-Y122 HydrophobicContact CD2-CD2 3.67Å; F115-Y122 AromaticContact CD2-CE2 3.44Å; F115-Y122 HydrophobicContact CD2-CE2 3.44Å; F115-Y122 VanDerWaalsContact CD2-CE2 3.44Å; F115-Y122 HydrophobicContact CE2-CD1 4.34Å; F115-Y122 AromaticContact CE2-CD2 3.4Å; F115-Y122 HydrophobicContact CE2-CD2 3.4Å; F115-Y122 VanDerWaalsContact CE2-CD2 3.4Å; F115-Y122 HydrophobicContact CE2-CE1 4.42Å; F115-Y122 AromaticContact CE2-CE2 3.54Å; F115-Y122 HydrophobicContact CE2-CE2 3.54Å; F115-Y122 AromaticContact CE2-CG 3.87Å; F115-Y122 HydrophobicContact CE2-CG 3.87Å; R120-Y122 HydrophobicContact CB-CE2 3.92Å
123T95.9Very high81.2Confident15 Ų1565.8 Ų65.89%0.09236%0.363CS..EExtended strand (participates in β ladder)trans-109122.1178.9-49.80000109L27 D28 S111 T112 R125L27-T123 WeakPolarHBondContact CA-O 3.48Å; D28-T123 PolarHBondContact N-O 2.8Å; D28-T123 PolarHBondContact O-N 2.78Å; S111-T123 WeakPolarHBondContact O-CA 3.39Å; T112-T123 HydrophobicContact CG2-CG2 4.35Å; T123-R125 HydrophobicContact CG2-CG 4.16Å; T123-R125 PolarHBondContact O-N 2.85Å
124L95Very high78.7Confident1 Ų172.1 Ų72.11%0.00540%0.402CS..EExtended strand (participates in β ladder)trans-72.3121.5174.6177.761.1000109.3L25 L27 I41 V81 V107 I109 D110 S111L25-L124 HydrophobicContact CD2-CD1 4.15Å; L27-L124 HydrophobicContact CD2-CB 3.94Å; L27-L124 HydrophobicContact CD2-CD1 3.59Å; L27-L124 HydrophobicContact CD2-CG 4.38Å; I41-L124 HydrophobicContact CD1-CD1 3.61Å; V81-L124 HydrophobicContact CB-CD2 3.85Å; V81-L124 HydrophobicContact CG1-CD2 4.34Å; V81-L124 HydrophobicContact CG2-CD1 4.33Å; V81-L124 HydrophobicContact CG2-CD2 3.83Å; V107-L124 HydrophobicContact CB-CD2 4.34Å; V107-L124 HydrophobicContact CG1-CB 4.19Å; V107-L124 HydrophobicContact CG1-CD2 3.79Å; I109-L124 HydrophobicContact CD1-CD2 3.79Å; I109-L124 HydrophobicContact CD1-CG 3.98Å; D110-L124 WeakPolarHBondContact CA-O 3.11Å; D110-L124 PolarHBondContact N-O 3.38Å; S111-L124 PolarHBondContact O-N 3.17Å
125R92.3Very high76.1Confident101 Ų10178 Ų7838%0.38143%0.43SS..EExtended strand (participates in β ladder)trans-129.6147.5177.1-67.8-164.4-177.9156.37.9111.1H26 D28 T123H26-R125 PolarHBondContact N-O 2.81Å; H26-R125 PolarHBondContact ND1-O 2.82Å; H26-R125 WeakPolarHBondContact NE2-CB 3.43Å; H26-R125 PolarHBondContact O-N 2.94Å; D28-R125 WeakPolarHBondContact OD2-CD 3.4Å; D28-R125 IonicContact OD2-CZ 3.21Å; D28-R125 IonicContact OD2-NE 3.54Å; D28-R125 IonicContact OD2-NH1 2.66Å; D28-R125 PolarHBondContact OD2-NH1 2.77Å; T123-R125 HydrophobicContact CG2-CG 4.16Å; T123-R125 PolarHBondContact O-N 2.85Å
126E89.9Confident73.5Confident95 Ų9584.2 Ų84.244%0.44447%0.471SS..EExtended strand (participates in β ladder)trans-99.6135.2166.5-164.9169.4-179.100107.1I109 P128I109-E126 HydrophobicContact CG2-CB 4.29Å; E126-P128 WeakPolarHBondContact O-CD 3.49Å
127K80.1Confident71Confident113 Ų11387.7 Ų87.749%0.49151%0.506SS..  trans-57.1130167.3-80.7-176.9-178.4171.30105.8G24 H26 Q129G24-K127 PolarHBondContact O-N 2.83Å; H26-K127 PolarHBondContact CE1-N 3.43Å; K127-Q129 PolarHBondContact O-N 2.98Å
128P62.4Low68.2Low115 Ų11588.5 Ų88.575%0.74752%0.52SS*.  trans-59.899.4164.924.5-30.1000106E126E126-P128 WeakPolarHBondContact O-CD 3.49Å
129Q53.9Low65.8Low112 Ų11297.2 Ų97.252%0.52356%0.559SS.*  trans-51.5131.5150.7-77.7-178-18.400104.4K127 Q131K127-Q129 PolarHBondContact O-N 2.98Å; Q129-Q131 VanDerWaalsContact C-N 3.25Å; Q129-Q131 WeakPolarHBondContact O-CG 3.45Å; Q129-Q131 PolarHBondContact O-N 3.06Å; Q129-Q131 PolarHBondContact O-NE2 2.77Å
130P46.7Very low63.3Low126 Ų12698.7 Ų98.782%0.81857%0.568SS**  trans-52.797.3179.221.3-31.8000108.4I132P130-I132 PolarHBondContact O-N 3.38Å; P130-I132 VanDerWaalsContact O-N 3.07Å
131Q44.5Very low60.6Low151 Ų151105.6 Ų105.671%0.70660%0.599SS**  trans-74104177.9-53.5-80.6-69.500103.1Q129 S133Q129-Q131 VanDerWaalsContact C-N 3.25Å; Q129-Q131 WeakPolarHBondContact O-CG 3.45Å; Q129-Q131 PolarHBondContact O-N 3.06Å; Q129-Q131 PolarHBondContact O-NE2 2.77Å; Q131-S133 VanDerWaalsContact C-N 3.26Å; Q131-S133 PolarHBondContact O-N 2.96Å
132I48.1Very low58Low147 Ų147108.5 Ų108.575%0.75463%0.629SS**  trans-58.5104.8156.8-62.8162.8000103.7P130 T134P130-I132 PolarHBondContact O-N 3.38Å; P130-I132 VanDerWaalsContact O-N 3.07Å; I132-T134 PolarHBondContact O-N 2.98Å
133S41.7Very low55.5Low105 Ų105111.1 Ų111.173%0.73466%0.657SS**  trans-64.8102.9-172.231.20000109Q131 I135Q131-S133 VanDerWaalsContact C-N 3.26Å; Q131-S133 PolarHBondContact O-N 2.96Å; S133-I135 PolarHBondContact O-N 3.31Å
134T43.2Very low53Low135 Ų135117.9 Ų117.983%0.82869%0.688SS**  trans-67.2113.8167.9-430000108I132I132-T134 PolarHBondContact O-N 2.98Å
135I43Very low50.9Low149 Ų149124 Ų12476%0.76472%0.72SS**  trans-59.7134.1170.4-61174000108.3S133 G137S133-I135 PolarHBondContact O-N 3.31Å; I135-G137 PolarHBondContact O-N 3.05Å
136P41.6Very low49.1Very low130 Ų130128 Ų12884%0.84474%0.743SS**SBendtrans-83.6111.3-177.831.7-29.6000110.4
137G42.4Very low47.4Very low84 Ų84131.8 Ų131.887%0.86676%0.761SS**  trans152.589.2166.900000113.5I135I135-G137 PolarHBondContact O-N 3.05Å
138G35.4Very low45.8Very low75 Ų75132.7 Ų132.777%0.77377%0.77SS**  trans163.694.3170.200000112.4V140G138-V140 PolarHBondContact O-N 2.92Å
139E44.6Very low45.2Very low198 Ų198132.4 Ų132.493%0.92576%0.757SS**  trans-69101.7164.6-63-169.1125.400109.7
140V40.4Very low45.1Very low120 Ų120130 Ų13073%0.72776%0.763SS**  trans-154.8120.1155.3-169.80000111.1G138G138-V140 PolarHBondContact O-N 2.92Å
141K39.1Very low45.1Very low189 Ų189130.9 Ų130.982%0.82276%0.76SS**  trans32.9124.2148.9-57.8174.5177.1174.60120.6G143K141-G143 PolarHBondContact O-N 3.02Å
142A41.8Very low45.3Very low114 Ų114130.3 Ų130.394%0.94276%0.761SS**SBendtrans-70.473.9173.600000114.7
143G42.5Very low45.3Very low59 Ų59127 Ų12761%0.60876%0.763SS**SBendtrans-168.418.1171.900000117.6K141K141-G143 PolarHBondContact O-N 3.02Å
144E44.2Very low45.7Very low157 Ų157128.5 Ų128.573%0.73476%0.762SS**  trans-131.427.5-177.5-63.9178.7-171.100111.6
145D50.8Low45.9Very low128 Ų128126.5 Ų126.568%0.68475%0.751SS**THydrogen-bonded Turntrans-85.4-13.6-176.442.3-44.6000114.2
146E55.5Low46.5Very low185 Ų185124.1 Ų124.186%0.86474%0.737SS**THydrogen-bonded Turntrans-82.6-34.2173.1-89.1-158.8142.900113.6
147E53.1Low47.2Very low176 Ų176124 Ų12482%0.82273%0.725SS**THydrogen-bonded Turntrans-86.7-23.6-166.8-151.5168.5-168.300113.2
148L47.8Very low47.9Very low131 Ų131128.4 Ų128.469%0.68672%0.723SS**THydrogen-bonded Turntrans-85.5-18.4178.4-15476.1000113.3L151L148-L151 PolarHBondContact O-N 3.38Å
149K49.7Very low49.1Very low109 Ų109127.4 Ų127.447%0.47470%0.702SS.*G310 helixtrans-73.1-31.7-177.5-153168.4170.6-154.20112.3L151 E156K149-L151 VanDerWaalsContact C-N 3.29Å; K149-L151 PolarHBondContact O-N 3.37Å; K149-E156 VanDerWaalsContact CD-CD 3.41Å; K149-E156 HydrophobicContact CD-CG 4.13Å; K149-E156 WeakPolarHBondContact CD-OE1 3.06Å; K149-E156 VanDerWaalsContact CE-CG 3.46Å; K149-E156 WeakPolarHBondContact CE-OE1 3.37Å; K149-E156 HydrophobicContact CG-CG 4.31Å; K149-E156 WeakPolarHBondContact CG-OE2 3.38Å; K149-E156 VanDerWaalsContact NZ-CD 3.35Å; K149-E156 IonicContact NZ-OE1 2.61Å; K149-E156 PolarHBondContact NZ-OE1 3.28Å
150G50.3Low50Low63 Ų63122.8 Ų122.865%0.64968%0.68SS**G310 helixtrans-71.1-1317400000115.7
151L47.8Very low51.1Low143 Ų143122.5 Ų122.575%0.74967%0.674SS**G310 helixtrans-85.8-12.8-173.2-149.777.2000114.2L148 K149L148-L151 PolarHBondContact O-N 3.38Å; K149-L151 VanDerWaalsContact C-N 3.29Å; K149-L151 PolarHBondContact O-N 3.37Å
152L49.3Very low52.3Low140 Ų140120.1 Ų120.173%0.73367%0.666SS**G310 helixtrans-102.63.2-175.6-80171.5000115.4L154L152-L154 PolarHBondContact O-N 2.86Å
153G47.6Very low53.8Low76 Ų76119.4 Ų119.478%0.78465%0.646SS**  trans57.426.9167.400000115.5
154L49.7Very low55.2Low138 Ų138121.6 Ų121.672%0.72364%0.643SS**  trans-98.8127.6172.2-77.3159.2000107.9L152 E156L152-L154 PolarHBondContact O-N 2.86Å; L154-E156 PolarHBondContact O-N 2.83Å
155P46.6Very low56.8Low93 Ų93118.1 Ų118.160%0.60463%0.633SS**  trans-59.6122.6-178.1-18.829.6000110.1E160P155-E160 WeakPolarHBondContact CA-OE2 3.42Å
156E55.9Low57.9Low98 Ų98118.4 Ų118.446%0.45863%0.631SS.*  trans-87.4-14.8-161.4-154.1-178.8133.100113.5K149 L154 E160K149-E156 VanDerWaalsContact CD-CD 3.41Å; K149-E156 HydrophobicContact CD-CG 4.13Å; K149-E156 WeakPolarHBondContact CD-OE1 3.06Å; K149-E156 VanDerWaalsContact CE-CG 3.46Å; K149-E156 WeakPolarHBondContact CE-OE1 3.37Å; K149-E156 HydrophobicContact CG-CG 4.31Å; K149-E156 WeakPolarHBondContact CG-OE2 3.38Å; K149-E156 VanDerWaalsContact NZ-CD 3.35Å; K149-E156 IonicContact NZ-OE1 2.61Å; K149-E156 PolarHBondContact NZ-OE1 3.28Å; L154-E156 PolarHBondContact O-N 2.83Å; E156-E160 PolarHBondContact N-OE2 2.98Å
157E56.2Low58.8Low128 Ų128116.1 Ų116.160%0.59862%0.618SS**  trans-157.6139.3-168.4-156.9178.2-145.100110T159 E160E157-T159 WeakPolarHBondContact CB-OG1 3.43Å; E157-T159 VanDerWaalsContact CD-OG1 3.28Å; E157-T159 HydrophobicContact CG-CG2 4.02Å; E157-T159 WeakPolarHBondContact CG-OG1 3.48Å; E157-T159 PolarHBondContact O-N 2.69Å; E157-T159 PolarHBondContact OE2-OG1 3.4Å; E157-E160 PolarHBondContact O-N 2.89Å
158E57.4Low59.6Low177 Ų177111.1 Ų111.183%0.82760%0.597SS**Hα-helixtrans-49.3-24175.8-169.9171.6178.900112.1E162E158-E162 PolarHBondContact O-N 2.81Å
159T60.6Low61.1Low54 Ų54109 Ų10933%0.33159%0.589SS.*Hα-helixtrans-65.1-34.517456.30000114.1E157 E162 N163E157-T159 WeakPolarHBondContact CB-OG1 3.43Å; E157-T159 VanDerWaalsContact CD-OG1 3.28Å; E157-T159 HydrophobicContact CG-CG2 4.02Å; E157-T159 WeakPolarHBondContact CG-OG1 3.48Å; E157-T159 PolarHBondContact O-N 2.69Å; E157-T159 PolarHBondContact OE2-OG1 3.4Å; T159-E162 PolarHBondContact O-N 3.27Å; T159-N163 WeakPolarHBondContact O-CB 3.48Å; T159-N163 PolarHBondContact O-N 3.36Å; T159-N163 PolarHBondContact O-ND2 2.82Å
160E64.8Low61.8Low100 Ų100106.4 Ų106.447%0.46759%0.588SS.*Hα-helixtrans-72.1-36.4179.1-67.7-170.7154.800112P155 E156 E157 E162 N163 L164P155-E160 WeakPolarHBondContact CA-OE2 3.42Å; E156-E160 PolarHBondContact N-OE2 2.98Å; E157-E160 PolarHBondContact O-N 2.89Å; E160-E162 VanDerWaalsContact C-N 3.33Å; E160-N163 PolarHBondContact O-N 2.85Å; E160-L164 WeakPolarHBondContact O-CB 3.25Å; E160-L164 PolarHBondContact O-N 2.83Å
161L62.4Low62.7Low114 Ų114107.6 Ų107.660%0.59758%0.577SS**Hα-helixtrans-68.2-37.5176.3-13575.8000111T165L161-T165 VanDerWaalsContact O-CB 3.25Å; L161-T165 WeakPolarHBondContact O-CB 3.3Å; L161-T165 PolarHBondContact O-N 2.81Å; L161-T165 PolarHBondContact O-OG1 3.21Å
162E65.1Low63.2Low140 Ų140105.4 Ų105.465%0.65457%0.566SS**Hα-helixtrans-67-45.8174.5-133.6174.5-172.400111.2E158 T159 E160 L164 T165 E166E158-E162 PolarHBondContact O-N 2.81Å; T159-E162 PolarHBondContact O-N 3.27Å; E160-E162 VanDerWaalsContact C-N 3.33Å; E162-L164 PolarHBondContact O-N 3.33Å; E162-T165 PolarHBondContact O-N 3.26Å; E162-E166 WeakPolarHBondContact O-CB 3.18Å; E162-E166 PolarHBondContact O-N 3.29Å
163N72.9Confident63.8Low99 Ų99106.4 Ų106.453%0.52956%0.564SS.*Hα-helixtrans-62.2-41.6176.3-72.5-29.2000112.6T159 E160 E166 F167T159-N163 WeakPolarHBondContact O-CB 3.48Å; T159-N163 PolarHBondContact O-N 3.36Å; T159-N163 PolarHBondContact O-ND2 2.82Å; E160-N163 PolarHBondContact O-N 2.85Å; N163-E166 PolarHBondContact O-N 2.83Å; N163-F167 VanDerWaalsContact O-CB 3.29Å; N163-F167 WeakPolarHBondContact O-CB 3.05Å; N163-F167 PolarHBondContact O-N 3.36Å
164L72.6Confident64.2Low104 Ų104111.3 Ų111.355%0.54556%0.559SS.*Hα-helixtrans-69.7-36177-172.863.8000111.8E160 E162 N168E160-L164 WeakPolarHBondContact O-CB 3.25Å; E160-L164 PolarHBondContact O-N 2.83Å; E162-L164 PolarHBondContact O-N 3.33Å; L164-N168 WeakPolarHBondContact CD1-ND2 3.41Å; L164-N168 WeakPolarHBondContact O-CB 3.39Å; L164-N168 PolarHBondContact O-N 2.76Å; L164-N168 PolarHBondContact O-ND2 2.81Å
165T76.2Confident64.3Low84 Ų84109.3 Ų109.352%0.51555%0.548SS..Hα-helixtrans-67.7-44.2174.9-59.30000110.6L161 E162 T169L161-T165 VanDerWaalsContact O-CB 3.25Å; L161-T165 WeakPolarHBondContact O-CB 3.3Å; L161-T165 PolarHBondContact O-N 2.81Å; L161-T165 PolarHBondContact O-OG1 3.21Å; E162-T165 PolarHBondContact O-N 3.26Å; T165-T169 WeakPolarHBondContact O-CB 3.45Å; T165-T169 PolarHBondContact O-N 3.44Å; T165-T169 PolarHBondContact O-OG1 3.03Å
166E74.5Confident64.5Low135 Ų135110.1 Ų110.163%0.63156%0.556SS**Hα-helixtrans-62.5-47.4176.1-174.6174.3-16900111E162 N163 T169 A170E162-E166 WeakPolarHBondContact O-CB 3.18Å; E162-E166 PolarHBondContact O-N 3.29Å; N163-E166 PolarHBondContact O-N 2.83Å; E166-T169 PolarHBondContact O-N 3.03Å; E166-A170 WeakPolarHBondContact O-CB 3.44Å; E166-A170 PolarHBondContact O-N 2.9Å
167F73.6Confident64.1Low136 Ų136110.3 Ų110.360%0.59656%0.564SS**Hα-helixtrans-61.5-50179.4-176.8-95.1000112.4N163 A170 H171N163-F167 VanDerWaalsContact O-CB 3.29Å; N163-F167 WeakPolarHBondContact O-CB 3.05Å; N163-F167 PolarHBondContact O-N 3.36Å; F167-A170 PolarHBondContact O-N 2.82Å; F167-H171 VanDerWaalsContact O-CB 3.25Å; F167-H171 WeakPolarHBondContact O-CB 3.37Å; F167-H171 PolarHBondContact O-N 2.86Å
168N71.6Confident63.6Low72 Ų72110.5 Ų110.539%0.38557%0.568SS.*Hα-helixtrans-69-35.8-179.4-76.8-56.8000112.6L164 N172L164-N168 WeakPolarHBondContact CD1-ND2 3.41Å; L164-N168 WeakPolarHBondContact O-CB 3.39Å; L164-N168 PolarHBondContact O-N 2.76Å; L164-N168 PolarHBondContact O-ND2 2.81Å; N168-N172 WeakPolarHBondContact O-CB 3.38Å; N168-N172 PolarHBondContact O-N 2.62Å; N168-N172 PolarHBondContact O-ND2 2.58Å
169T78.1Confident62.9Low85 Ų85107.3 Ų107.352%0.52156%0.561SS.*Hα-helixtrans-68.1-43.4176.1-58.60000110.7T165 E166 K173T165-T169 WeakPolarHBondContact O-CB 3.45Å; T165-T169 PolarHBondContact O-N 3.44Å; T165-T169 PolarHBondContact O-OG1 3.03Å; E166-T169 PolarHBondContact O-N 3.03Å; T169-K173 WeakPolarHBondContact O-CB 3.27Å; T169-K173 PolarHBondContact O-N 3.46Å
170A65.8Low62.3Low55 Ų55111.8 Ų111.846%0.45558%0.582SS.*Hα-helixtrans-66.7-41.417700000112.3E166 F167 K173 R174E166-A170 WeakPolarHBondContact O-CB 3.44Å; E166-A170 PolarHBondContact O-N 2.9Å; F167-A170 PolarHBondContact O-N 2.82Å; A170-K173 PolarHBondContact O-N 2.88Å; A170-R174 WeakPolarHBondContact O-CB 3.3Å; A170-R174 PolarHBondContact O-N 3.27Å
171H67.3Low61.6Low89 Ų89115.1 Ų115.141%0.41260%0.597SS.*Hα-helixtrans-66.2-44.8179.7-168.1-100.1000111.9F167 K173 R174 I175F167-H171 VanDerWaalsContact O-CB 3.25Å; F167-H171 WeakPolarHBondContact O-CB 3.37Å; F167-H171 PolarHBondContact O-N 2.86Å; H171-K173 VanDerWaalsContact C-N 3.34Å; H171-K173 PolarHBondContact O-N 3.42Å; H171-R174 PolarHBondContact O-N 2.82Å; H171-I175 WeakPolarHBondContact O-CG1 3.32Å; H171-I175 PolarHBondContact O-N 3.17Å; H171-I175 VanDerWaalsContact O-N 3.07Å
172N58.5Low61.1Low97 Ų97117.5 Ų117.552%0.51961%0.61SS.*Hα-helixtrans-67.3-34.4175.6-75.8-51.4000112.7N168 I175 S176N168-N172 WeakPolarHBondContact O-CB 3.38Å; N168-N172 PolarHBondContact O-N 2.62Å; N168-N172 PolarHBondContact O-ND2 2.58Å; N172-I175 PolarHBondContact O-N 3.15Å; N172-S176 PolarHBondContact O-N 3.31Å
173K62.7Low60.1Low160 Ų160114.2 Ų114.270%0.69661%0.614SS**Hα-helixtrans-68.5-35175.1-162.9174.8-176.8-177.40112.1T169 A170 H171T169-K173 WeakPolarHBondContact O-CB 3.27Å; T169-K173 PolarHBondContact O-N 3.46Å; A170-K173 PolarHBondContact O-N 2.88Å; H171-K173 VanDerWaalsContact C-N 3.34Å; H171-K173 PolarHBondContact O-N 3.42Å
174R55.8Low59.1Low179 Ų179116 Ų11668%0.67562%0.624SS**Hα-helixtrans-68.2-34.7172.7179.4-179.4-78.2171.7-3.3112.7A170 H171 S176 T177A170-R174 WeakPolarHBondContact O-CB 3.3Å; A170-R174 PolarHBondContact O-N 3.27Å; H171-R174 PolarHBondContact O-N 2.82Å; R174-S176 VanDerWaalsContact C-N 3.33Å; R174-S176 PolarHBondContact O-N 3.27Å; R174-T177 PolarHBondContact O-N 3.03Å; R174-T177 PolarHBondContact O-OG1 3.37Å
175I51.8Low57.7Low96 Ų96119 Ų11949%0.49264%0.639SS.*Hα-helixtrans-66.5-34.1177.7-70.4171.4000111.6H171 N172 T177H171-I175 WeakPolarHBondContact O-CG1 3.32Å; H171-I175 PolarHBondContact O-N 3.17Å; H171-I175 VanDerWaalsContact O-N 3.07Å; N172-I175 PolarHBondContact O-N 3.15Å; I175-T177 PolarHBondContact O-N 3.22Å
176S50.8Low56.6Low110 Ų110121.8 Ų121.877%0.76965%0.651SS**THydrogen-bonded Turntrans-79.3-8.6-179.6-76.70000115.3N172 R174N172-S176 PolarHBondContact O-N 3.31Å; R174-S176 VanDerWaalsContact C-N 3.33Å; R174-S176 PolarHBondContact O-N 3.27Å
177T47.3Very low55.4Low103 Ų103123 Ų12363%0.63266%0.661SS**THydrogen-bonded Turntrans-109.33.4178.260.60000114R174 I175 T179R174-T177 PolarHBondContact O-N 3.03Å; R174-T177 PolarHBondContact O-OG1 3.37Å; I175-T177 PolarHBondContact O-N 3.22Å; T177-T179 VanDerWaalsContact C-N 3.26Å; T177-T179 PolarHBondContact O-N 3.29Å
178L46.1Very low54.2Low131 Ų131123 Ų12369%0.68667%0.671SS**  trans-73.289.3166.1-83.4159.5000108.4I180L178-I180 PolarHBondContact O-N 2.94Å; L178-I180 VanDerWaalsContact O-N 3.15Å
179T43.5Very low53.1Low111 Ų111130.2 Ų130.268%0.68169%0.693SS**  trans-48.3113.5157.741.90000108.6T177 E181T177-T179 VanDerWaalsContact C-N 3.26Å; T177-T179 PolarHBondContact O-N 3.29Å; T179-E181 PolarHBondContact O-N 2.93Å
180I48Very low51.8Low147 Ų147131.4 Ų131.475%0.75470%0.702SS**  trans-64.4101.1165.4-62.8165.6000105.6L178L178-I180 PolarHBondContact O-N 2.94Å; L178-I180 VanDerWaalsContact O-N 3.15Å
181E50.1Low51.2Low171 Ų171139 Ų13980%0.79973%0.725SS**  trans-79.3122.8163.4-66.5-174.1-176.500107.7T179 G183T179-E181 PolarHBondContact O-N 2.93Å; E181-G183 PolarHBondContact O-N 2.94Å
182D50.1Low50.7Low163 Ų163146.1 Ų146.187%0.87275%0.748SS**  trans-65.1120.5-172-75.7-52.6000112.4
183G45.8Very low50.6Low71 Ų71150.9 Ų150.973%0.73276%0.764SS**  trans-151.561.8174.800000112.2E181E181-G183 PolarHBondContact O-N 2.94Å
184N50.3Low50.3Low137 Ų137155.2 Ų155.273%0.73378%0.776SS**  trans34.795.4151.1-165.615000118.8
185L43Very low50.3Low166 Ų166157.9 Ų157.987%0.86979%0.786SS**  trans-149.3133138.2-82.2-175.1000110.1I187L185-I187 PolarHBondContact O-N 2.86Å
186D54.6Low50.5Low143 Ų143158 Ų15877%0.76580%0.795SS**  trans-58.6113.4-166.5-64.9-63.8000115.4
187I48.2Very low50.9Low162 Ų162158.4 Ų158.483%0.83180%0.798SS**  trans-134.9113149.3-61.7179.4000108.8L185 R189L185-I187 PolarHBondContact O-N 2.86Å; I187-R189 PolarHBondContact O-N 3.19Å
188V49.3Very low51.4Low134 Ų134164.2 Ų164.281%0.81281%0.809SS**  trans-55.3108.7175.9175.80000109.8P190V188-P190 VanDerWaalsContact O-CD 3.31Å; V188-P190 WeakPolarHBondContact O-CD 3.41Å
189R48.8Very low52.2Low225 Ų225163.4 Ų163.485%0.84981%0.809SS**  trans-85111.6173.5-142.8167.4-169.5167.23.2108.1I187 K191I187-R189 PolarHBondContact O-N 3.19Å; R189-K191 PolarHBondContact O-N 2.76Å; R189-K191 VanDerWaalsContact O-N 3.12Å
190P49.7Very low53.2Low109 Ų109163.1 Ų163.171%0.70881%0.811SS**  trans-65.1118.6170.224.8-29.5000108.2V188 R192V188-P190 VanDerWaalsContact O-CD 3.31Å; V188-P190 WeakPolarHBondContact O-CD 3.41Å; P190-R192 PolarHBondContact O-N 3.06Å
191K54.3Low53.4Low215 Ų215165 Ų16594%0.93581%0.814SS**  trans-56.7102.4176-73.3-174.7177.1176.30109.7R189R189-K191 PolarHBondContact O-N 2.76Å; R189-K191 VanDerWaalsContact O-N 3.12Å
192R55.6Low54Low238 Ų238161.5 Ų161.590%0.89881%0.808SS**  trans-113.2110.7162-92.6-179.5146.7161.8-6.1109.5P190 R194P190-R192 PolarHBondContact O-N 3.06Å; R192-R194 PolarHBondContact O-N 3.22Å
193K56Low54.6Low197 Ų197163.1 Ų163.186%0.85781%0.811SS**  trans-28129.6163.8-100.6172.4168.5174.40111.1R195K193-R195 PolarHBondContact O-N 3.18Å
194R58Low55.4Low251 Ų251167.3 Ų167.395%0.94781%0.811SS**  trans-53.8108.5166-60-167.589.2-1776.9107.9R192 S196R192-R194 PolarHBondContact O-N 3.22Å; R194-S196 PolarHBondContact O-N 2.94Å
195R54.8Low55.9Low236 Ų236168.7 Ų168.789%0.89181%0.814SS**  trans-78.898.7162.6-62.6-160.885.1-167.34.4105.4K193 S197K193-R195 PolarHBondContact O-N 3.18Å; R195-S197 PolarHBondContact O-N 3.14Å
196S56.8Low56.9Low98 Ų98168.7 Ų168.769%0.68581%0.809SS**  trans-46.2126.7149.4167.20000106.4R194 R198R194-S196 PolarHBondContact O-N 2.94Å; S196-R198 PolarHBondContact O-N 3.07Å
197S57.6Low57.4Low118 Ų118166.8 Ų166.883%0.82580%0.802SS**  trans-65.881.4176.156.80000108.2R195 V199R195-S197 PolarHBondContact O-N 3.14Å; S197-V199 PolarHBondContact O-N 2.8Å
198R59.6Low57.9Low226 Ų226164.8 Ų164.885%0.85379%0.792SS**  trans-82.2110.7171.9-151.1169178160.6-2.4105.2S196 S200S196-R198 PolarHBondContact O-N 3.07Å; R198-S200 PolarHBondContact O-N 2.94Å; R198-S200 VanDerWaalsContact O-N 3.12Å
199V62.6Low58.4Low113 Ų113161.7 Ų161.769%0.68577%0.771SS**  trans-63.2110.9168.9179.30000106.6S197 F201S197-V199 PolarHBondContact O-N 2.8Å; V199-F201 HydrophobicContact CG1-CE2 4.12Å; V199-F201 HydrophobicContact CG1-CZ 4.13Å
200S63.8Low58.9Low105 Ų105156.5 Ų156.573%0.73477%0.767SS**PPolyproline II helixtrans-101.8118.9166.151.70000106.9R198 S202R198-S200 PolarHBondContact O-N 2.94Å; R198-S200 VanDerWaalsContact O-N 3.12Å; S200-S202 PolarHBondContact O-N 2.99Å
201F53.3Low59.3Low187 Ų187158 Ų15882%0.8276%0.764SS**PPolyproline II helixtrans-70.6120.4166.4-63.3-85.8000106.9V199 E203V199-F201 HydrophobicContact CG1-CE2 4.12Å; V199-F201 HydrophobicContact CG1-CZ 4.13Å; F201-E203 PolarHBondContact O-N 3.36Å
202S61.7Low59.4Low97 Ų97153.6 Ų153.668%0.67875%0.751SS**PPolyproline II helixtrans-65121161.744.80000106.7S200 E204S200-S202 PolarHBondContact O-N 2.99Å; S202-E204 PolarHBondContact O-N 3.3Å
203E61.9Low59.6Low198 Ų198146.1 Ų146.193%0.92573%0.731SS**  trans-77.47.5173.2-162.4168.8-155.700111.5F201 E205F201-E203 PolarHBondContact O-N 3.36Å; E203-E205 PolarHBondContact O-N 3.27Å
204E63.7Low59.7Low158 Ų158140.6 Ų140.674%0.73871%0.711SS**  trans-73.798.5172.4-165.5161.9-151.800108.5S202 E206S202-E204 PolarHBondContact O-N 3.3Å; E204-E206 PolarHBondContact O-N 3.35Å
205E60.2Low60Low167 Ų167134.9 Ų134.978%0.7871%0.706SS**  trans-6693.1169.8-170.2176.2-163.400108.1E203 V207E203-E205 PolarHBondContact O-N 3.27Å; E205-V207 VanDerWaalsContact C-N 3.26Å; E205-V207 HydrophobicContact CG-CG2 3.88Å; E205-V207 PolarHBondContact O-N 3.07Å
206E64.3Low60.4Low166 Ų166128.1 Ų128.178%0.77670%0.695SS**  trans-68.790.7165.5-81.9-174.7166.700108.3E204 I208E204-E206 PolarHBondContact O-N 3.35Å; E206-I208 PolarHBondContact O-N 3.12Å
207V65.9Low60.4Low102 Ų102127.9 Ų127.962%0.61869%0.69SS**  trans-7197.2169-177.60000107.4E205 N209E205-V207 VanDerWaalsContact C-N 3.26Å; E205-V207 HydrophobicContact CG-CG2 3.88Å; E205-V207 PolarHBondContact O-N 3.07Å; V207-N209 PolarHBondContact O-N 2.72Å
208I58.7Low60.2Low121 Ų121124.6 Ų124.662%0.62167%0.674SS**  trans-72.2114.6169.1-59.4169.4000106.9E206E206-I208 PolarHBondContact O-N 3.12Å
209N58.3Low60.2Low68 Ų68123.8 Ų123.836%0.36467%0.671SS.*  trans-63.9133.4171.8-79.87000108.7V207 E211 D212V207-N209 PolarHBondContact O-N 2.72Å; N209-E211 HydrophobicContact CB-CG 3.94Å; N209-E211 WeakPolarHBondContact CB-OE1 3.33Å; N209-E211 PolarHBondContact ND2-OE1 3.42Å; N209-E211 PolarHBondContact O-N 3.21Å; N209-D212 PolarHBondContact O-N 2.9Å
210P61.2Low59.6Low117 Ų117126.5 Ų126.576%0.7667%0.674SS**THydrogen-bonded Turntrans-64.2-8.6-178.824.9-33000113.9
211E57.2Low59.4Low140 Ų140132 Ų13265%0.65468%0.679SS**THydrogen-bonded Turntrans-86-16.6171.558.1-114.7177.500114.9N209 V213N209-E211 HydrophobicContact CB-CG 3.94Å; N209-E211 WeakPolarHBondContact CB-OE1 3.33Å; N209-E211 PolarHBondContact ND2-OE1 3.42Å; N209-E211 PolarHBondContact O-N 3.21Å; E211-V213 PolarHBondContact O-N 3.21Å
212D56.9Low59.3Low122 Ų122130.8 Ų130.865%0.65268%0.681SS**SBendtrans-81.4-2.8-179.2-70.3-28.1000113.3N209 D214N209-D212 PolarHBondContact O-N 2.9Å; D212-D214 PolarHBondContact O-N 2.69Å
213V59.5Low58.8Low81 Ų81134.1 Ų134.149%0.49169%0.687SS.*SBendtrans-87.5101.3173.6-177.80000108.6E211 P215E211-V213 PolarHBondContact O-N 3.21Å; V213-P215 WeakPolarHBondContact O-CD 3.2Å; V213-P215 VanDerWaalsContact O-N 3.13Å
214D58.1Low58.5Low81 Ų81130.3 Ų130.343%0.43368%0.678SS.*  trans-49.8118177-179.81.1000111D212 S216 V217D212-D214 PolarHBondContact O-N 2.69Å; D214-S216 PolarHBondContact O-N 3.29Å; D214-S216 VanDerWaalsContact O-N 3.09Å; D214-S216 VanDerWaalsContact OD1-CB 3.24Å; D214-S216 WeakPolarHBondContact OD1-CB 3.39Å; D214-S216 PolarHBondContact OD1-N 3.01Å; D214-S216 PolarHBondContact OD1-OG 3.13Å; D214-S216 PolarHBondContact OD2-OG 2.98Å; D214-V217 HydrophobicContact CB-CG2 4.14Å; D214-V217 PolarHBondContact O-N 3.48Å; D214-V217 VanDerWaalsContact O-N 3.13Å
215P64.8Low57.9Low131 Ų131132.2 Ų132.285%0.85169%0.687SS**THydrogen-bonded Turntrans-64.3-11.6178.425.6-33.4000113.6V213V213-P215 WeakPolarHBondContact O-CD 3.2Å; V213-P215 VanDerWaalsContact O-N 3.13Å
216S62Low57.8Low94 Ų94130.2 Ų130.266%0.65769%0.686SS**THydrogen-bonded Turntrans-81.8-19.8175.994.30000113.8D214 G218D214-S216 PolarHBondContact O-N 3.29Å; D214-S216 VanDerWaalsContact O-N 3.09Å; D214-S216 VanDerWaalsContact OD1-CB 3.24Å; D214-S216 WeakPolarHBondContact OD1-CB 3.39Å; D214-S216 PolarHBondContact OD1-N 3.01Å; D214-S216 PolarHBondContact OD1-OG 3.13Å; D214-S216 PolarHBondContact OD2-OG 2.98Å; S216-G218 PolarHBondContact O-N 3.29Å
217V57.8Low57.4Low94 Ų94126.4 Ų126.457%0.5768%0.683SS**SBendtrans-86.7101.2175.9-175.80000108.2D214 R219D214-V217 HydrophobicContact CB-CG2 4.14Å; D214-V217 PolarHBondContact O-N 3.48Å; D214-V217 VanDerWaalsContact O-N 3.13Å; V217-R219 PolarHBondContact O-N 3.37Å; V217-R219 VanDerWaalsContact O-N 3.11Å
218G53.3Low57.2Low48 Ų48127.9 Ų127.950%0.49569%0.692SS.*  trans-47.1119.9179.700000111.7S216 F220S216-G218 PolarHBondContact O-N 3.29Å; G218-F220 VanDerWaalsContact C-N 3.33Å; G218-F220 WeakPolarHBondContact O-CD2 3.43Å; G218-F220 PolarHBondContact O-N 3.49Å
219R59.5Low56.9Low210 Ų210127.8 Ų127.879%0.79270%0.696SS**  trans-57.795.8172-67.8-175.8-177.3-1720.8108.6V217 R221V217-R219 PolarHBondContact O-N 3.37Å; V217-R219 VanDerWaalsContact O-N 3.11Å; R219-R221 PolarHBondContact O-N 3.35Å
220F50.3Low56.6Low170 Ų170129.7 Ų129.775%0.74671%0.713SS**  trans-71.377.1167.7-67.4-78.7000108.3G218 N222 M223G218-F220 VanDerWaalsContact C-N 3.33Å; G218-F220 WeakPolarHBondContact O-CD2 3.43Å; G218-F220 PolarHBondContact O-N 3.49Å; F220-N222 PolarHBondContact O-N 2.78Å; F220-M223 PolarHBondContact O-N 3.26Å
221R58Low56.6Low221 Ų221131.6 Ų131.683%0.83472%0.715SS**THydrogen-bonded Turntrans-57.83.4-178.139.8171.570134.7-8115.2R219R219-R221 PolarHBondContact O-N 3.35Å
222N52Low56.5Low160 Ų160134.5 Ų134.586%0.85673%0.725SS**THydrogen-bonded Turntrans-118.65-179.7-71.5-14.8000114.4F220F220-N222 PolarHBondContact O-N 2.78Å
223M50.7Low56.4Low167 Ų167138.5 Ų138.582%0.82374%0.737SS**SBendtrans-114-4.4-177.9-104.3-177.469.400115.8F220F220-M223 PolarHBondContact O-N 3.26Å
224V56.1Low55.7Low119 Ų119146.3 Ų146.372%0.72176%0.758SS**  trans-119.4110.3179.9-173.30000109.5
225Q51.4Low54.9Low198 Ų198151 Ų15193%0.92577%0.774SS**  trans-97.5111.5165.8-78.7-176.3-17.800108.6
226T58.5Low53.7Low125 Ų125153.6 Ų153.677%0.76778%0.777SS**  trans-92.5112.6170.6-53.10000108.6
227A54.7Low52.3Low86 Ų86157.1 Ų157.171%0.71178%0.783SS**  trans-109.6115.5174.400000109.7V229A227-V229 PolarHBondContact O-N 3.11Å
228V62.8Low51.1Low133 Ų133155.8 Ų155.881%0.80679%0.788SS**  trans-81.4111.5171.5178.20000107.7P230V228-P230 VanDerWaalsContact O-CD 3.32Å; V228-P230 WeakPolarHBondContact O-CD 3.3Å
229V51.8Low50.2Low118 Ų118162.9 Ų162.972%0.71581%0.808SS**  trans-87.4113.3175.8-179.20000108.8A227 I231A227-V229 PolarHBondContact O-N 3.11Å; V229-I231 PolarHBondContact O-N 3.08Å
230P52.6Low49Very low109 Ų109157.1 Ų157.171%0.70881%0.805SS**  trans-70.4108.6176.3-12.228.1000109.2V228 K232V228-P230 VanDerWaalsContact O-CD 3.32Å; V228-P230 WeakPolarHBondContact O-CD 3.3Å; P230-K232 PolarHBondContact O-N 3.31Å
231I61.6Low48.1Very low157 Ų157153.8 Ų153.881%0.80580%0.803SS**  trans-70.192.8170.436.4169.8000109.6V229 K233V229-I231 PolarHBondContact O-N 3.08Å; I231-K233 PolarHBondContact O-N 3.25Å; I231-K233 VanDerWaalsContact O-N 3.11Å
232K53.4Low47Very low200 Ų200151.8 Ų151.887%0.8781%0.808SS**  trans-63.9108.4164.1-83.6-178.5168.5176.70108.4P230 R234P230-K232 PolarHBondContact O-N 3.31Å; K232-R234 PolarHBondContact O-N 2.66Å; K232-R234 VanDerWaalsContact O-N 3.08Å
233K55.2Low45.9Very low207 Ų207147.8 Ų147.890%0.980%0.804SS**  trans-55.4113.5171.2-67-172.9176.9-178.20108.9I231 K235I231-K233 PolarHBondContact O-N 3.25Å; I231-K233 VanDerWaalsContact O-N 3.11Å; K233-K235 PolarHBondContact O-N 2.66Å
234R46Very low45.2Very low245 Ų245147.5 Ų147.593%0.92581%0.805SS**  trans-69118.8166.6-96.1-157.7-174.3-152.15.3108.1K232 M236K232-R234 PolarHBondContact O-N 2.66Å; K232-R234 VanDerWaalsContact O-N 3.08Å; R234-M236 PolarHBondContact O-N 2.77Å
235K40.6Very low44.2Very low179 Ų179150 Ų15078%0.77881%0.809SS**  trans-56.4114.9166.2-175.8175.3173.3-173.70108.7K233K233-K235 PolarHBondContact O-N 2.66Å
236M39.9Very low43.2Very low186 Ų186148 Ų14892%0.91681%0.805SS**  trans-91.2123.1171.3-176.288.986.900107.5R234R234-M236 PolarHBondContact O-N 2.77Å
237E31.8Very low42.1Very low167 Ų167146.5 Ų146.578%0.7880%0.8SS**  trans-140.7121.9176.1-172.4174.4-154.600104.3
238G33.8Very low41Very low66 Ų66148.8 Ų148.868%0.6881%0.805SS**  cis-168.9-162.6-2.500000109.7
239H34.4Very low39.7Very low198 Ų198146.5 Ų146.592%0.91780%0.799SS**  trans9296.3168-91.7-86.7000120.5
240A32.5Very low39.3Very low88 Ų88152.3 Ų152.373%0.72781%0.808SS**  17796126.700000107.8
241S33Very low38.4Very low100 Ų100157.9 Ų157.970%0.69982%0.815SS**  78.1112.294.278.60000115.6
242L34.1Very low37.3Very low180 Ų180157.4 Ų157.494%0.94281%0.812SS**  trans79.3122.8148.1-52.3174.8000120.3
243G29.1Very low36.8Very low75 Ų75155.7 Ų155.777%0.77381%0.807SS**  trans144.784.414400000118.5
244L35.1Very low35.6Very low162 Ų162153.5 Ų153.585%0.84881%0.805SS**  63.3109.8129-155.173.4000122
245E34.9Very low35.3Very low170 Ų170150.6 Ų150.679%0.79480%0.799SS**  trans17.3129.3136.4-36.5-66.8136.800120.3
246D31.8Very low35.6Very low156 Ų156147.1 Ų147.183%0.83480%0.795SS**  178170.998.1-151.1-13.1000110.7
247S35.8Very low35.5Very low95 Ų95148.9 Ų148.966%0.66480%0.798SS**  trans-94.2166.5-148.4-52.90000115.1
248V31.5Very low35.9Very low134 Ų134146.3 Ų146.381%0.81280%0.798SS**  137.3109.2130178.60000113.7
249A35.1Very low36.2Very low84 Ų84147.1 Ų147.169%0.69481%0.807SS**  trans48.2120.814200000121.6
250R43.1Very low36.7Very low241 Ų241141.1 Ų141.191%0.90980%0.798SS**  179.7117.690.9-94.5-167.5177.1-173.81.6112.9
251R33.9Very low37.6Very low226 Ų226145.4 Ų145.485%0.85381%0.808SS**  trans13.8122.3131.6-166178.5-163.2178.13.8117.3
252M38.9Very low38.4Very low147 Ų147151.1 Ų151.172%0.72482%0.816SS**  -171.7116.7123.8-93.4-80.3150.200111.7
253Q42.4Very low39.1Very low164 Ų164146.3 Ų146.377%0.76681%0.809SS**  trans62.199144.4-65.2-180-1800121.1
254N30.8Very low40Very low161 Ų161150.2 Ų150.286%0.86181%0.812SS**  trans-85.7124.9163.7-138.169.5000109
255F39.1Very low40.8Very low184 Ų184149.7 Ų149.781%0.80781%0.81SS**  trans-108.3137.6160.1-89.9-80.6000109.2
256P45.8Very low41.8Very low105 Ų105147 Ų14768%0.68281%0.807SS**  trans-81.5142.1-175.332.7-31.9000111.8S258P256-S258 PolarHBondContact O-N 2.99Å
257F38.1Very low42.4Very low224 Ų224145.5 Ų145.598%0.98281%0.806SS**  trans-76.6109.7167.1-136-95.3000108.5
258S40.2Very low42.6Very low113 Ų113147.6 Ų147.679%0.7982%0.815SS**  trans-161.5132.4160.667.90000110.4P256P256-S258 PolarHBondContact O-N 2.99Å
259G40.8Very low43Very low83 Ų83147.1 Ų147.186%0.85682%0.818SS**  trans145.997.2161.500000113.9
260G43.9Very low43.1Very low72 Ų72147 Ų14774%0.74283%0.825SS**  trans-68.3162.6173.800000114Y262G260-Y262 PolarHBondContact O-N 2.93Å
261L52.1Low42.5Very low178 Ų178144.8 Ų144.893%0.93283%0.825SS**SBendtrans-70.439.4-170.9-74.1160.1000116.1
262Y49.6Very low42.5Very low220 Ų220138.6 Ų138.686%0.86382%0.822SS**  trans-14352.1177.5-91.7-84.3000111.9G260G260-Y262 PolarHBondContact O-N 2.93Å
263G48.8Very low42.1Very low78 Ų78134.8 Ų134.880%0.80482%0.82SS**  trans-100.110.6-173.900000116.6
264D47.6Very low41.7Very low157 Ų157132.8 Ų132.884%0.8482%0.824SS**  trans-14664.6-171.1-142.55.9000114.8
265L53.3Low41.8Very low152 Ų152132.8 Ų132.880%0.79682%0.823SS**  trans-131.3131.8163.1-69.9175.3000110.3
266P55.9Low42Very low112 Ų112129.8 Ų129.873%0.72782%0.822SS**  trans-73.4148.8-177.829-34.1000112.5
267P43.7Very low41.2Very low126 Ų126129.1 Ų129.182%0.81883%0.826SS**  trans-83.9135.1-178.233.3-31.5000111.1
268T39.7Very low40.9Very low138 Ų138123.3 Ų123.385%0.84782%0.819SS**  trans-119.3113.9157.474.10000109.2
269S39.8Very low40.5Very low125 Ų125122 Ų12287%0.87482%0.815SS**  trans-49142.4172.644.80000115.1
270G37.3Very low40.1Very low82 Ų82127 Ų12785%0.84582%0.816SS**  trans161.588.316400000112.5
271E31.8Very low39.6Very low194 Ų194128.6 Ų128.691%0.90782%0.822SS**  trans-69.8163-176.4-116.5-166.8123.300115.6
272A32.8Very low38.6Very low96 Ų96123.8 Ų123.879%0.79382%0.816SS**  trans89.2108.6148.700000120.3
273G31.2Very low37.9Very low67 Ų67118 Ų11869%0.69181%0.813SS**  104104.510700000119
274S33.3Very low37.3Very low121 Ų121120 Ų12085%0.84681%0.81SS**  trans58.5121.3139.458.70000121.6
275L32.2Very low36.9Very low162 Ų162119.2 Ų119.285%0.84880%0.804SS**  trans-53.9161.6148.4-67.6172000111.2
276P43.8Very low36.1Very low121 Ų121120.1 Ų120.179%0.78681%0.809SS**  cis-150.3-177.337.440-17.3000118.4
277A30.3Very low35Very low91 Ų91118.1 Ų118.175%0.75281%0.809SS**  trans85.8120146.800000121.3
278A30.3Very low34.5Very low101 Ų101115.7 Ų115.784%0.83581%0.807SS**  59.6140.4127.600000122.7
279A31.4Very low34.5Very low87 Ų87117.4 Ų117.472%0.71981%0.81SS**  trans98.1117.4146.500000119.3
280Q33.8Very low34.6Very low187 Ų187117.1 Ų117.187%0.87481%0.805SS**  trans66.9116.9133.1-70.2-172.2-17.300121.1
281A32.7Very low35.1Very low105 Ų105121.4 Ų121.487%0.86881%0.808SS**  61.1130.4121.600000119.8
282G31Very low35.6Very low78 Ų78118.6 Ų118.680%0.80480%0.803SS**  trans153.411315700000113.1
283A36.3Very low36.3Very low97 Ų97123 Ų12380%0.80281%0.805SS**  trans-76180-179.800000113.5
284T35.9Very low37.4Very low121 Ų121125.5 Ų125.574%0.74281%0.809SS**  trans10497.7148.2-60000118.7
285I39.1Very low37.8Very low140 Ų140126.7 Ų126.772%0.71881%0.806SS**  76.7131.6119.7-67.6-171.9000122.2
286L35.3Very low38.1Very low171 Ų171124.8 Ų124.890%0.89580%0.804SS**  trans98.5122.3143.6-98.1145.2000122.5
287G33.2Very low38Very low71 Ų71122.6 Ų122.673%0.73280%0.796SS**  trans109.198.3148.100000115.1
288G32.7Very low38.9Very low74 Ų74124.3 Ų124.376%0.76380%0.799SS**  88.9106.282.300000109.9
289L40.9Very low39.4Very low174 Ų174128 Ų12891%0.91180%0.799SS**  -178.4143.880.1-75.8163.4000109.1
290P42.3Very low40.1Very low120 Ų120130.1 Ų130.178%0.77980%0.803SS**PPolyproline II helixtrans-99.8132.3167.933.8-26.4000112.4
291L47.7Very low40.4Very low171 Ų171128.8 Ų128.890%0.89580%0.802SS**PPolyproline II helixtrans-80.1126.5171.7-71.2167.7000110.4
292V40.7Very low40.7Very low135 Ų135133.3 Ų133.382%0.81880%0.802SS**PPolyproline II helixtrans-93.2123.9176.4173.90000109
293F48.6Very low40.9Very low188 Ų188134.6 Ų134.683%0.82580%0.799SS**PPolyproline II helixtrans-87.4143.6165.5-81-85000110
294P54.4Low41.2Very low121 Ų121135.9 Ų135.979%0.78680%0.799SS**PPolyproline II helixtrans-82129.6-175.231.4-30.9000111.9
295N42Very low41Very low146 Ų146136.6 Ų136.678%0.78180%0.803SS**PPolyproline II helixtrans-96.5124.7167-179.724000109.2
296P38.4Very low40.9Very low122 Ų122135.2 Ų135.279%0.79281%0.806SS**  trans-92.6104.3174.533-28.4000111.5
297A41.5Very low40.9Very low75 Ų75131.7 Ų131.762%0.6280%0.801SS**  trans-153.5138.4158.800000110.3
298P48.2Very low40.9Very low127 Ų127133.9 Ų133.983%0.82581%0.806SS**  trans-80137.5-174.530.8-33.1000113.3
299E41.5Very low41Very low178 Ų178135.2 Ų135.283%0.83281%0.81SS**  trans-62.2140.7174.8-63.8-8015600112.2
300V46.5Very low40.9Very low132 Ų132135.5 Ų135.580%0.881%0.806SS**  trans-123.5108169.1-1460000107.2
301D39.1Very low40.7Very low159 Ų159135.8 Ų135.885%0.8581%0.808SS**  trans-73141.6-173.6-105.1-33000113.4
302F38.8Very low40.1Very low200 Ų200132.5 Ų132.588%0.87780%0.799SS**  trans-86.9144.5171.4-82.4-97000111.2
303S35.2Very low39.8Very low104 Ų104133 Ų13373%0.72780%0.803SS**  trans-141.3141.115061.40000111.5
304P43.2Very low39.2Very low124 Ų124130.1 Ų130.181%0.80580%0.8SS**  trans-92.9141.5173.535.2-28.6000110.2
305T31.9Very low38.4Very low137 Ų137131.9 Ų131.984%0.8480%0.802SS**  trans-128.3126.5167.6-63.50000110
306S37.8Very low38.4Very low111 Ų111132.9 Ų132.978%0.77681%0.807SS**  trans-90.3144.5175.4-49.40000111.3
307A33.5Very low39.4Very low96 Ų96132.6 Ų132.679%0.79381%0.806SS**  trans72.7112.2155.400000120.6
308S34.1Very low38.9Very low118 Ų118133.7 Ų133.783%0.82582%0.815SS**  -175.5131.911047.80000113.8
309A34.4Very low38.2Very low102 Ų102132.4 Ų132.484%0.84382%0.815SS**  trans47.9113.2146.400000121.9
310Q39.8Very low37.9Very low180 Ų180131.4 Ų131.484%0.84182%0.815SS**  trans-95.3161.2150.6-64.8-147.7-41.900110.7
311P38.3Very low37.8Very low125 Ų125131.1 Ų131.181%0.81282%0.816SS**  trans-117.4131.5137.133.4-24.5000111.4
312S33.9Very low37.6Very low102 Ų102127.6 Ų127.671%0.71381%0.809SS**  trans-75.3145.9168.239.70000111.1
313V35Very low38.2Very low147 Ų147124.2 Ų124.289%0.89181%0.807SS**  trans-129.1121.4158.6-175.90000109.2
314T34.9Very low38Very low126 Ų126122.7 Ų122.777%0.77381%0.808SS**  trans-80146.2-175.8-42.70000111.4
315L38Very low38.4Very low159 Ų159121.8 Ų121.883%0.83280%0.802SS**  trans-74.5149.8170.3-69.2162.2000111.7
316N43.1Very low38.4Very low166 Ų166125.7 Ų125.789%0.88880%0.803SS**  trans-156.7155.1141.4-104.2-3.9000112.5
317P58.8Low38.2Very low116 Ų116127 Ų12775%0.75381%0.807SS**  trans-107.8161-16539.4-29.7000113.9
318A31.4Very low38.3Very low99 Ų99126.8 Ų126.882%0.81881%0.805SS**  trans162.5147.5133.200000114.8
319A33.3Very low38.3Very low100 Ų100130.8 Ų130.883%0.82681%0.81SS**  trans86.4104.8144.800000121.4
320N35.8Very low38.4Very low156 Ų156130 Ų13083%0.83480%0.804SS**  trans-67.1155.4145.9-108.92.8000110.2
321P44.6Very low38.6Very low126 Ų126128.8 Ų128.882%0.81880%0.802SS**  -146.9161.183.134-13.5000116.5
322A34Very low38.4Very low85 Ų85130.1 Ų130.170%0.70280%0.803SS**  trans-82.4-165.2172.900000111.8
323P51Low39.1Very low129 Ų129133 Ų13384%0.83881%0.805SS**  cis-139.3165.7-13.932.3-11000117.2
324G31.6Very low39.7Very low72 Ų72132 Ų13274%0.74280%0.801SS**  trans105.3161.4141.500000119.1
325P50.5Low40.4Very low106 Ų106137.4 Ų137.469%0.68881%0.808SS**  cis-144.9169.5-6.546.3-28.4000118
326Y32.8Very low41Very low218 Ų218139.5 Ų139.586%0.85581%0.81SS**  trans60.7142.6162.6-61.8-78.5000119.5
327T34.3Very low41.5Very low140 Ų140141 Ų14186%0.85981%0.808SS**  cis-152.9168.932.436.70000113.2
328A35.5Very low41.6Very low90 Ų90145.4 Ų145.474%0.74482%0.816SS**  trans-69.1158.5-166.300000119.2
329E33.8Very low42.2Very low202 Ų202151.4 Ų151.494%0.94482%0.819SS**  172.4164.9116.9-95-176.416100113.4
330A37.3Very low42.9Very low86 Ų86151.3 Ų151.371%0.71182%0.818SS**  trans-90.6159.5-155.700000117.1
331L42.3Very low43.8Very low154 Ų154153.8 Ų153.881%0.80682%0.822SS**  trans61.4114.9143.1-108.3133.1000120.2
332N35.7Very low44.3Very low154 Ų154156.8 Ų156.882%0.82483%0.825SS**  -166.4134.9129.6-130.3-73.1000115.8
333E47.1Very low45.1Very low161 Ų161157.1 Ų157.175%0.75283%0.827SS**PPolyproline II helixtrans-72.2163.9173.6-77.6176.3131.400114.3
334P47.3Very low44.5Very low126 Ų126162.2 Ų162.282%0.81883%0.83SS**PPolyproline II helixtrans-74.3129.8-179.128.5-33.6000114
335R49.5Very low45.1Very low240 Ų240165 Ų16591%0.90684%0.835SS**PPolyproline II helixtrans-68.4131.5-174.9-68.1176.7164.5-176.1-4.9114
336K50.6Low45.1Very low203 Ų203163.6 Ų163.688%0.88384%0.84SS**PPolyproline II helixtrans-76135.2170.1-65.5177-179.2174.50111.4
337K54.7Low45.9Very low197 Ų197163 Ų16386%0.85784%0.842SS**PPolyproline II helixtrans-73.6126.5175.8-66.7176.2178.7176.90110.4
338K60.5Low46.9Very low210 Ų210166 Ų16691%0.91384%0.843SS**PPolyproline II helixtrans-89.2129.1169.9-93.2178.6172.8177.40109.2
339Y44.3Very low47.8Very low225 Ų225167.6 Ų167.688%0.88285%0.846SS**PPolyproline II helixtrans-85.4142.9165.5-81.4-92.2000110.3
340A47.7Very low48.7Very low98 Ų98164.3 Ų164.381%0.8184%0.84SS**PPolyproline II helixtrans-70.3129.2173.200000109.9E342A340-E342 PolarHBondContact O-N 3.36Å
341K54.4Low49.4Very low208 Ų208166.2 Ų166.290%0.90485%0.845SS**  trans-77.5108.7164.5-77.4-179.8174.8-1800107.3A343K341-A343 PolarHBondContact O-N 2.94Å
342E55.1Low49.6Very low188 Ų188164.2 Ų164.288%0.87984%0.844SS**PPolyproline II helixtrans-63.7117.9163.9-80.3-179.6143.600108.8A340A340-E342 PolarHBondContact O-N 3.36Å
343A51.9Low50.2Low92 Ų92164.6 Ų164.676%0.7685%0.845SS**PPolyproline II helixtrans-96.1121.2170.500000108.4K341K341-A343 PolarHBondContact O-N 2.94Å
344W38.1Very low50Low236 Ų236164.5 Ų164.589%0.89485%0.849SS**PPolyproline II helixtrans-62.1135.2172.3-7185.1000110.4G346W344-G346 PolarHBondContact O-N 3.13Å
345P43.5Very low49.8Very low132 Ų132169.3 Ų169.386%0.85787%0.865SS**THydrogen-bonded Turntrans-73.3117.8178.7-5.621.5000109.4
346G50Low49.8Very low76 Ų76165.8 Ų165.878%0.78486%0.863SS**THydrogen-bonded Turntrans156.2-0.8168.700000119.8W344W344-G346 PolarHBondContact O-N 3.13Å
347K49.7Very low49.7Very low204 Ų204163.8 Ų163.889%0.88786%0.862SS**  trans-129.8113.6177.3-69.6-172178.4-177.10112
348K55.5Low49.5Very low203 Ų203161.9 Ų161.988%0.88386%0.862SS**PPolyproline II helixtrans-72.3130.6171-65.1-175179.3-179.20109
349P54Low48.8Very low125 Ų125159.1 Ų159.181%0.81286%0.859SS**PPolyproline II helixtrans-78127.5172.229.5-30.1000110.2
350T52.6Low49.1Very low132 Ų132155 Ų15581%0.8186%0.858SS**PPolyproline II helixtrans-76.3136.9166.438.70000109.6S352T350-S352 PolarHBondContact O-N 2.89Å
351P53.5Low49.2Very low126 Ų126158.8 Ų158.882%0.81886%0.861SS**PPolyproline II helixtrans-75127.5176.329-31.5000110.6L353P351-L353 PolarHBondContact O-N 3.47Å
352S45.1Very low48.8Very low113 Ų113155.3 Ų155.379%0.7986%0.858SS**PPolyproline II helixtrans-69.2117.9171.452.80000110.4T350T350-S352 PolarHBondContact O-N 2.89Å
353L48.2Very low48.3Very low162 Ų162152.8 Ų152.885%0.84886%0.856SS**  trans-84.3113.7169.5-122.7151.3000108P351P351-L353 PolarHBondContact O-N 3.47Å
354L44.8Very low48Very low159 Ų159157.8 Ų157.883%0.83286%0.864SS**  trans-82.6122.8166.6-109142.1000107.9
355I41.4Very low48.9Very low226 Ų226150.7 Ų150.7100%1.15986%0.862SS**  trans-127.30148.1-72176.1000106.1

Retrieved 355 of 355 residues in 146.7 ms (Link to these results)

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