A0ACM8QFA1_SCHMA Loading...

LIMPETin; Putative four and A half lim domains

AlphaFold DB (B1AAM6), UniProt , Accession A0ACM8QFA1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 556 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
1M50.1Low76.3Confident28 Ų2857.4 Ų57.414%0.13829%0.291CS..  0-43.40-87-141.8-157.700114.1Y3 M28 Y37 R118 P122 D263M1-Y3 VanDerWaalsContact O-CD2 3.24Å; M1-Y3 WeakPolarHBondContact O-CD2 3.47Å; M1-Y3 PolarHBondContact O-N 3.45Å; M1-M28 HydrophobicContact CB-CE 3.28Å; M1-M28 HydrophobicContact CB-SD 3.48Å; M1-M28 WeakPolarHBondContact CB-SD 3.36Å; M1-M28 HydrophobicContact CG-CE 3.83Å; M1-M28 HydrophobicContact CG-SD 4.38Å; M1-M28 HydrophobicContact SD-CE 3.42Å; M1-M28 WeakPolarHBondContact SD-CE 3.38Å; M1-Y37 HydrophobicContact SD-CD1 4.37Å; M1-Y37 HydrophobicContact SD-CE1 4.12Å; M1-R118 PolarHBondContact O-NH2 3Å; M1-P122 HydrophobicContact CE-CB 4.03Å; M1-D263 HydrophobicContact CE-CB 4.1Å; M1-D263 WeakPolarHBondContact CE-OD2 2.86Å
2A56.5Low77.5Confident6 Ų661.2 Ų61.25%0.0531%0.311CS..  trans-74.8105.4161.400000108.6D6 F21 K23 Y37A2-D6 WeakPolarHBondContact CA-OD2 3.49Å; A2-F21 HydrophobicContact CB-CE1 3.37Å; A2-F21 HydrophobicContact CB-CZ 3.6Å; A2-K23 HydrophobicContact CB-CB 3.86Å; A2-K23 HydrophobicContact CB-CD 3.58Å; A2-K23 HydrophobicContact CB-CG 3.51Å; A2-K23 VanDerWaalsContact O-CD 3.23Å; A2-K23 WeakPolarHBondContact O-CD 3.39Å; A2-K23 WeakPolarHBondContact O-CE 3.05Å; A2-K23 PolarHBondContact O-NZ 3.09Å; A2-Y37 HydrophobicContact CB-CD2 4.41Å
3Y64.1Low78.6Confident75 Ų7566.8 Ų66.829%0.29433%0.332SS..  trans-89.6159.8170.5-66-82.9000108.8M1 Q5 D6 L123M1-Y3 VanDerWaalsContact O-CD2 3.24Å; M1-Y3 WeakPolarHBondContact O-CD2 3.47Å; M1-Y3 PolarHBondContact O-N 3.45Å; Y3-Q5 PolarHBondContact O-N 3.36Å; Y3-Q5 VanDerWaalsContact O-N 3.09Å; Y3-D6 PolarHBondContact N-OD2 3.11Å; Y3-D6 WeakPolarHBondContact O-CB 3.23Å; Y3-D6 PolarHBondContact O-N 3.14Å; Y3-L123 HydrophobicContact CE2-CD1 3.55Å; Y3-L123 WeakPolarHBondContact OH-CB 3.49Å; Y3-L123 VanDerWaalsContact OH-CD1 3.3Å; Y3-L123 WeakPolarHBondContact OH-CD1 3.46Å
4D68.8Low79.6Confident131 Ų13164.3 Ų64.370%0.70132%0.324SS*.G310 helixtrans-58.6-26.7177.7-65.6-29.7000111.9D6 Q7D4-D6 VanDerWaalsContact C-N 3.28Å; D4-D6 PolarHBondContact O-N 2.84Å; D4-Q7 VanDerWaalsContact O-CB 3.29Å; D4-Q7 WeakPolarHBondContact O-CB 3.44Å; D4-Q7 WeakPolarHBondContact O-CG 3.35Å; D4-Q7 PolarHBondContact O-N 3.24Å
5Q72.7Confident80.2Confident84 Ų8469.6 Ų69.639%0.39335%0.347SS..G310 helixtrans-69.3-19.8173.375.9-159.8-2.300114.6Y3 Q7 Y45Y3-Q5 PolarHBondContact O-N 3.36Å; Y3-Q5 VanDerWaalsContact O-N 3.09Å; Q5-Q7 VanDerWaalsContact C-N 3.28Å; Q5-Y45 VanDerWaalsContact CD-CB 3.5Å; Q5-Y45 VanDerWaalsContact OE1-CG 3.26Å
6D80.7Confident80.7Confident2 Ų272.7 Ų72.71%0.01138%0.377CS..G310 helixtrans-85.2-8.8178.7-53.9-37.8000111.8A2 Y3 D4 N8 K9 F21 I42 R118A2-D6 WeakPolarHBondContact CA-OD2 3.49Å; Y3-D6 PolarHBondContact N-OD2 3.11Å; Y3-D6 WeakPolarHBondContact O-CB 3.23Å; Y3-D6 PolarHBondContact O-N 3.14Å; D4-D6 VanDerWaalsContact C-N 3.28Å; D4-D6 PolarHBondContact O-N 2.84Å; D6-N8 PolarHBondContact O-N 3.25Å; D6-K9 WeakPolarHBondContact O-CB 3.22Å; D6-K9 WeakPolarHBondContact O-CG 3.33Å; D6-K9 PolarHBondContact O-N 3.41Å; D6-F21 HydrophobicContact CB-CD1 4.16Å; D6-F21 HydrophobicContact CB-CE1 4.5Å; D6-F21 WeakPolarHBondContact O-CB 3.23Å; D6-F21 WeakPolarHBondContact O-CD1 3.28Å; D6-I42 HydrophobicContact CB-CD1 4.14Å; D6-I42 HydrophobicContact CB-CG1 4.46Å; D6-I42 HydrophobicContact CB-CG2 3.74Å; D6-I42 WeakPolarHBondContact OD1-CG2 3.26Å; D6-R118 VanDerWaalsContact CG-NH2 3.29Å; D6-R118 IonicContact OD1-CZ 3.46Å; D6-R118 IonicContact OD1-NH1 3.43Å; D6-R118 PolarHBondContact OD1-NH1 3.19Å; D6-R118 IonicContact OD1-NH2 3.61Å; D6-R118 PolarHBondContact OD1-NH2 3.19Å; D6-R118 IonicContact OD2-CZ 3.1Å; D6-R118 IonicContact OD2-NH1 3.53Å; D6-R118 IonicContact OD2-NH2 3.27Å; D6-R118 PolarHBondContact OD2-NH2 2.84Å
7Q85.4Confident81.3Confident62 Ų6279.1 Ų79.129%0.2940%0.402SS..THydrogen-bonded Turntrans-56.9141.2176.4-64.3-77.52.700109.9D4 Q5 K9 F21D4-Q7 VanDerWaalsContact O-CB 3.29Å; D4-Q7 WeakPolarHBondContact O-CB 3.44Å; D4-Q7 WeakPolarHBondContact O-CG 3.35Å; D4-Q7 PolarHBondContact O-N 3.24Å; Q5-Q7 VanDerWaalsContact C-N 3.28Å; Q7-K9 PolarHBondContact O-N 3.06Å; Q7-F21 CarbonylContact C-O 3.56Å; Q7-F21 WeakPolarHBondContact CA-O 3.47Å; Q7-F21 PolarHBondContact OE1-O 3.35Å
8N88.9Confident81.8Confident116 Ų11675.1 Ų75.162%0.6238%0.382SS*.THydrogen-bonded Turntrans67.75179.4-47.1-60.3000115.8D6 F21D6-N8 PolarHBondContact O-N 3.25Å; N8-F21 PolarHBondContact N-O 2.84Å
9K89Confident82.4Confident58 Ų5875.4 Ų75.425%0.25239%0.392SS..PPolyproline II helixtrans-62.5133.4174.7-69.7-66.9-162.3150.40111.3D6 Q7 G20 F21 H40 D41 I42 D43D6-K9 WeakPolarHBondContact O-CB 3.22Å; D6-K9 WeakPolarHBondContact O-CG 3.33Å; D6-K9 PolarHBondContact O-N 3.41Å; Q7-K9 PolarHBondContact O-N 3.06Å; K9-G20 CarbonylContact O-C 3.58Å; K9-G20 WeakPolarHBondContact O-CA 3.12Å; K9-F21 HydrophobicContact CB-CB 4.26Å; K9-F21 PolarHBondContact O-N 3.3Å; K9-H40 PolarHBondContact O-ND1 2.84Å; K9-D41 WeakPolarHBondContact CD-O 3.29Å; K9-I42 HydrophobicContact CB-CD1 4.49Å; K9-I42 HydrophobicContact CB-CG1 3.72Å; K9-I42 HydrophobicContact CG-CG1 4.04Å; K9-D43 IonicContact NZ-OD1 3.96Å; K9-D43 PolarHBondContact NZ-OD1 2.81Å
10P91.1Very high82.7Confident66 Ų6671.7 Ų71.743%0.42937%0.373SS..PPolyproline II helixtrans-64.1142.6-170.724-31.8000111.6L12 H40 D41P10-L12 PolarHBondContact O-N 3.01Å; P10-H40 CarbonylContact O-C 3.56Å; P10-H40 VanDerWaalsContact O-CA 3.31Å; P10-H40 WeakPolarHBondContact O-CA 3.41Å; P10-D41 HydrophobicContact CG-CB 3.76Å; P10-D41 PolarHBondContact O-N 2.98Å
11C92.3Very high83.1Confident3 Ų368.3 Ų68.32%0.0236%0.355CS..BIsolated β-bridgetrans-79.4118.9173.4-170.10000109.3K13 C14 Q15 C18 H40C11-K13 PolarHBondContact O-N 3.34Å; C11-C14 HydrophobicContact CB-CB 3.95Å; C11-C14 PolarHBondContact SG-N 2.97Å; C11-Q15 VanDerWaalsContact O-CA 3.27Å; C11-Q15 WeakPolarHBondContact O-CA 3.13Å; C11-Q15 PolarHBondContact O-N 2.77Å; C11-C18 HydrophobicContact CB-CB 3.59Å; C11-H40 VanDerWaalsContact CB-CE1 3.45Å; C11-H40 WeakPolarHBondContact CB-CE1 3.49Å
12L90.2Very high84.9Confident103 Ų10369.8 Ų69.854%0.53936%0.362SS..THydrogen-bonded Turntrans-68-25.6179.7-60.2174.8000111.9P10 E39 D41P10-L12 PolarHBondContact O-N 3.01Å; L12-E39 WeakPolarHBondContact CB-O 3.08Å; L12-E39 PolarHBondContact N-O 3.23Å; L12-D41 HydrophobicContact CD2-CB 3.96Å; L12-D41 HydrophobicContact CG-CB 4.31Å
13K91.7Very high86.2Confident134 Ų13473.9 Ų73.958%0.58338%0.379SS*.THydrogen-bonded Turntrans-89.7-49.3179.3-176.3174.1178.5-177.80113.6C11 E39C11-K13 PolarHBondContact O-N 3.34Å; K13-E39 WeakPolarHBondContact CD-OE1 3.45Å; K13-E39 IonicContact NZ-OE1 3.7Å; K13-E39 PolarHBondContact NZ-OE1 3.34Å; K13-E39 IonicContact NZ-OE2 3.78Å
14C92.4Very high87.1Confident32 Ų3271.2 Ų71.222%0.21637%0.369CS..THydrogen-bonded Turntrans-84.9-16.9-177.7-69.40000113.7C11 S16 K17 C18 C33 C35C11-C14 HydrophobicContact CB-CB 3.95Å; C11-C14 PolarHBondContact SG-N 2.97Å; C14-S16 PolarHBondContact O-N 2.89Å; C14-K17 HydrophobicContact CB-CB 4.23Å; C14-K17 WeakPolarHBondContact O-CB 3.44Å; C14-K17 PolarHBondContact O-N 3.46Å; C14-C18 HydrophobicContact CB-CB 3.79Å; C14-C33 HydrophobicContact CB-CB 4.39Å; C14-C35 PolarHBondContact SG-SG 3.45Å
15Q89Confident87.7Confident144 Ų14469.3 Ų69.367%0.67337%0.366SS*.G310 helixtrans48.1-123.9-176.8-58178.3-300110.4C11 K17 C18C11-Q15 VanDerWaalsContact O-CA 3.27Å; C11-Q15 WeakPolarHBondContact O-CA 3.13Å; C11-Q15 PolarHBondContact O-N 2.77Å; Q15-K17 PolarHBondContact O-N 3.44Å; Q15-K17 VanDerWaalsContact O-N 3.14Å; Q15-C18 PolarHBondContact O-N 2.9Å
16S88.9Confident88.1Confident119 Ų11968 Ų6883%0.83236%0.358SS*.G310 helixtrans-66-12.6-178.262.30000115.4C14 C18C14-S16 PolarHBondContact O-N 2.89Å; S16-C18 VanDerWaalsContact C-N 3.28Å
17K89.9Confident88.3Confident181 Ų18169 Ų6979%0.78736%0.362SS*.G310 helixtrans-75.9-18.2177.2-62.6-177.7-179.6178.50112.9C14 Q15C14-K17 HydrophobicContact CB-CB 4.23Å; C14-K17 WeakPolarHBondContact O-CB 3.44Å; C14-K17 PolarHBondContact O-N 3.46Å; Q15-K17 PolarHBondContact O-N 3.44Å; Q15-K17 VanDerWaalsContact O-N 3.14Å
18C91.6Very high88.3Confident7 Ų767.1 Ų67.15%0.04735%0.353CS..SBendtrans-108.5128.3173.3-177.30000108.2C11 C14 Q15 S16 G20 C33C11-C18 HydrophobicContact CB-CB 3.59Å; C14-C18 HydrophobicContact CB-CB 3.79Å; Q15-C18 PolarHBondContact O-N 2.9Å; S16-C18 VanDerWaalsContact C-N 3.28Å; C18-G20 PolarHBondContact O-N 2.98Å; C18-G20 PolarHBondContact SG-N 2.98Å; C18-G20 PolarHBondContact SG-O 3.36Å; C18-C33 HydrophobicContact CB-CB 3.91Å; C18-C33 PolarHBondContact SG-SG 3.4Å
19S91.8Very high88.1Confident82 Ų8263.2 Ų63.257%0.57333%0.332SS*.  trans-69.50.4175.950.30000113.7
20G89.7Confident88.1Confident1 Ų160.4 Ų60.41%0.0132%0.32CS..SBendtrans119.6164.1-173.700000111.1K9 C18 M22K9-G20 CarbonylContact O-C 3.58Å; K9-G20 WeakPolarHBondContact O-CA 3.12Å; C18-G20 PolarHBondContact O-N 2.98Å; C18-G20 PolarHBondContact SG-N 2.98Å; C18-G20 PolarHBondContact SG-O 3.36Å; G20-M22 PolarHBondContact O-N 2.86Å
21F89.7Confident88Confident0 Ų059.8 Ų59.80%032%0.315CS..  trans-59.4126.1-177.4-176.9-103.1000110.5A2 D6 Q7 N8 K9 K23 C30 Y37 H40 I42A2-F21 HydrophobicContact CB-CE1 3.37Å; A2-F21 HydrophobicContact CB-CZ 3.6Å; D6-F21 HydrophobicContact CB-CD1 4.16Å; D6-F21 HydrophobicContact CB-CE1 4.5Å; D6-F21 WeakPolarHBondContact O-CB 3.23Å; D6-F21 WeakPolarHBondContact O-CD1 3.28Å; Q7-F21 CarbonylContact C-O 3.56Å; Q7-F21 WeakPolarHBondContact CA-O 3.47Å; Q7-F21 PolarHBondContact OE1-O 3.35Å; N8-F21 PolarHBondContact N-O 2.84Å; K9-F21 HydrophobicContact CB-CB 4.26Å; K9-F21 PolarHBondContact O-N 3.3Å; F21-K23 HydrophobicContact CE1-CB 4.08Å; F21-C30 HydrophobicContact CD2-CB 3.86Å; F21-C30 HydrophobicContact CE2-CB 4.09Å; F21-Y37 HydrophobicContact CE1-CD2 4.22Å; F21-Y37 AromaticContact CE2-CD2 3.98Å; F21-Y37 HydrophobicContact CE2-CD2 3.98Å; F21-Y37 AromaticContact CZ-CD2 3.76Å; F21-Y37 HydrophobicContact CZ-CD2 3.76Å; F21-H40 VanDerWaalsContact CA-CE1 3.45Å; F21-H40 WeakPolarHBondContact CA-CE1 3.21Å; F21-H40 WeakPolarHBondContact CA-ND1 3.41Å; F21-H40 HydrophobicContact CB-CB 4.31Å; F21-H40 VanDerWaalsContact CB-ND1 3.33Å; F21-H40 WeakPolarHBondContact CB-ND1 3.41Å; F21-H40 HydrophobicContact CD2-CB 4.36Å; F21-H40 AromaticContact CD2-CD2 3.82Å; F21-H40 AromaticContact CD2-CE1 3.96Å; F21-H40 AromaticContact CD2-CG 3.8Å; F21-H40 AromaticContact CD2-ND1 3.93Å; F21-H40 AromaticContact CD2-NE2 3.95Å; F21-H40 PolarHBondContact N-ND1 3.22Å; F21-I42 HydrophobicContact CB-CD1 4.14Å; F21-I42 HydrophobicContact CD1-CD1 3.97Å; F21-I42 HydrophobicContact CD2-CD1 3.92Å; F21-I42 HydrophobicContact CE1-CD1 4.44Å; F21-I42 HydrophobicContact CE2-CD1 4.39Å; F21-I42 HydrophobicContact CG-CD1 3.71Å
22M88.7Confident87.8Confident59 Ų5964.2 Ų64.229%0.29134%0.335SS..  trans-120.8119.2171.3-65.7-159.9-40.300109.3G20 H24 C30 T31 Q32G20-M22 PolarHBondContact O-N 2.86Å; M22-H24 PolarHBondContact O-N 2.81Å; M22-C30 PolarHBondContact N-SG 3.36Å; M22-C30 VanDerWaalsContact N-SG 3.36Å; M22-C30 CarbonylContact O-C 3.55Å; M22-C30 WeakPolarHBondContact O-CA 3.31Å; M22-T31 WeakPolarHBondContact CB-OG1 3.32Å; M22-T31 WeakPolarHBondContact CE-OG1 3.36Å; M22-T31 PolarHBondContact O-N 3.48Å; M22-T31 PolarHBondContact O-OG1 3.41Å; M22-Q32 HydrophobicContact CE-CB 3.97Å; M22-Q32 VanDerWaalsContact CE-OE1 3.23Å
23K82.9Confident87.8Confident92 Ų9260.6 Ų60.640%0.432%0.318SS..BIsolated β-bridgetrans-63.5130.8-175.6177.1175.1-175.4177.60111.8A2 F21A2-K23 HydrophobicContact CB-CB 3.86Å; A2-K23 HydrophobicContact CB-CD 3.58Å; A2-K23 HydrophobicContact CB-CG 3.51Å; A2-K23 VanDerWaalsContact O-CD 3.23Å; A2-K23 WeakPolarHBondContact O-CD 3.39Å; A2-K23 WeakPolarHBondContact O-CE 3.05Å; A2-K23 PolarHBondContact O-NZ 3.09Å; F21-K23 HydrophobicContact CE1-CB 4.08Å
24H84.2Confident87.6Confident20 Ų2058.6 Ų58.69%0.09331%0.311CS..  trans-80149.8161.5-163.9-65000110.4M22 W26 R27 T31 D290M22-H24 PolarHBondContact O-N 2.81Å; H24-W26 VanDerWaalsContact C-N 3.27Å; H24-W26 AromaticContact CE1-CE2 3.91Å; H24-W26 AromaticContact CE1-NE1 3.65Å; H24-W26 PolarHBondContact ND1-N 2.83Å; H24-W26 PolarHBondContact O-N 3.09Å; H24-R27 HydrophobicContact CB-CB 3.9Å; H24-R27 WeakPolarHBondContact CB-O 3.31Å; H24-T31 VanDerWaalsContact CA-CG2 3.49Å; H24-T31 HydrophobicContact CB-CG2 3.65Å; H24-D290 IonicContact CE1-OD1 3.4Å; H24-D290 IonicContact CE1-OD2 3.39Å; H24-D290 PolarHBondContact CE1-OD2 2.68Å; H24-D290 VanDerWaalsContact CE1-OD2 3.27Å; H24-D290 IonicContact NE2-OD1 3.56Å; H24-D290 IonicContact NE2-OD2 3.47Å; H24-D290 PolarHBondContact NE2-OD2 3.14Å; H24-D290 VanDerWaalsContact NE2-OD2 3.1Å
25S80.4Confident87.3Confident91 Ų9157.5 Ų57.564%0.63630%0.303SS*.SBendtrans-49.6-42.7179.349.60000114.2
26W81.4Confident87.1Confident57 Ų5751.4 Ų51.422%0.21628%0.277CS..SBendtrans-139.8-16.4-179.357.9-96.3000114.6H24 T261 C262 H283 A285 D290H24-W26 VanDerWaalsContact C-N 3.27Å; H24-W26 AromaticContact CE1-CE2 3.91Å; H24-W26 AromaticContact CE1-NE1 3.65Å; H24-W26 PolarHBondContact ND1-N 2.83Å; H24-W26 PolarHBondContact O-N 3.09Å; W26-T261 HydrophobicContact CE3-CG2 4.16Å; W26-T261 HydrophobicContact CH2-CG2 4.08Å; W26-T261 HydrophobicContact CZ3-CG2 3.37Å; W26-C262 WeakPolarHBondContact O-CB 3.42Å; W26-H283 HydrophobicContact CE3-CB 4.26Å; W26-H283 AromaticContact CE3-CD2 3.6Å; W26-H283 AromaticContact CE3-CG 3.77Å; W26-H283 AromaticContact CE3-NE2 3.98Å; W26-H283 HydrophobicContact CZ3-CB 3.82Å; W26-H283 AromaticContact CZ3-CD2 3.93Å; W26-H283 AromaticContact CZ3-CG 3.85Å; W26-A285 HydrophobicContact CH2-CB 3.72Å; W26-A285 HydrophobicContact CZ2-CB 4.04Å; W26-D290 HydrophobicContact CZ2-CB 4.01Å
27R85.5Confident86.7Confident23 Ų2346.2 Ų46.29%0.08724%0.239CC..  trans-81.5146.1176.6-58.3-173.7-177.4-126.4-1.6112.3H24 I29 T261 A285 C286 D290H24-R27 HydrophobicContact CB-CB 3.9Å; H24-R27 WeakPolarHBondContact CB-O 3.31Å; R27-I29 HydrophobicContact CB-CD1 4.26Å; R27-I29 HydrophobicContact CB-CG1 3.8Å; R27-I29 PolarHBondContact O-N 3.46Å; R27-I29 VanDerWaalsContact O-N 3.11Å; R27-T261 CarbonylContact C-O 3.52Å; R27-T261 WeakPolarHBondContact CA-O 3.35Å; R27-T261 HydrophobicContact CB-CG2 4.24Å; R27-T261 HydrophobicContact CG-CG2 3.85Å; R27-A285 PolarHBondContact NH2-O 2.85Å; R27-C286 PolarHBondContact NH2-O 3.18Å; R27-D290 IonicContact CZ-OD1 3.6Å; R27-D290 IonicContact NE-OD1 3.72Å; R27-D290 PolarHBondContact NE-OD1 2.63Å; R27-D290 IonicContact NH2-OD1 3.31Å; R27-D290 PolarHBondContact NH2-OD1 3.05Å
28M84Confident86.2Confident22 Ų2246.3 Ų46.311%0.10824%0.236CC..SBendtrans-86.942.9175.1-78.1-64.9-69.800112.6M1 Y37 T261 C262 D263M1-M28 HydrophobicContact CB-CE 3.28Å; M1-M28 HydrophobicContact CB-SD 3.48Å; M1-M28 WeakPolarHBondContact CB-SD 3.36Å; M1-M28 HydrophobicContact CG-CE 3.83Å; M1-M28 HydrophobicContact CG-SD 4.38Å; M1-M28 HydrophobicContact SD-CE 3.42Å; M1-M28 WeakPolarHBondContact SD-CE 3.38Å; M28-Y37 HydrophobicContact CE-CD1 3.33Å; M28-Y37 HydrophobicContact CE-CD2 4.18Å; M28-Y37 HydrophobicContact CE-CE1 4.14Å; M28-Y37 HydrophobicContact CE-CG 3.42Å; M28-Y37 VanDerWaalsContact CE-CG 3.42Å; M28-Y37 WeakPolarHBondContact O-CB 3.45Å; M28-Y37 PolarHBondContact O-N 3.18Å; M28-Y37 HydrophobicContact SD-CG 4.43Å; M28-T261 WeakPolarHBondContact CB-O 3.41Å; M28-T261 PolarHBondContact N-O 3.06Å; M28-C262 VanDerWaalsContact CG-O 3.28Å; M28-C262 WeakPolarHBondContact CG-O 3.15Å; M28-D263 HydrophobicContact CE-CB 4.26Å; M28-D263 HydrophobicContact CG-CB 3.92Å
29I86.1Confident85.9Confident33 Ų3348.3 Ų48.317%0.16925%0.245CC..BIsolated β-bridgetrans-131.2156.6178.167.4-180000110.1R27 H34 C35R27-I29 HydrophobicContact CB-CD1 4.26Å; R27-I29 HydrophobicContact CB-CG1 3.8Å; R27-I29 PolarHBondContact O-N 3.46Å; R27-I29 VanDerWaalsContact O-N 3.11Å; I29-H34 HydrophobicContact CD1-CB 4.49Å; I29-C35 CarbonylContact C-O 3.55Å; I29-C35 VanDerWaalsContact CA-O 3.26Å; I29-C35 WeakPolarHBondContact CA-O 3.08Å
30C89.6Confident85.8Confident0 Ų044.5 Ų44.50%022%0.218CC..BIsolated β-bridgetrans-73.4127.8171.2179.90000110.5F21 M22 Q32 C33 H34 C35 H40F21-C30 HydrophobicContact CD2-CB 3.86Å; F21-C30 HydrophobicContact CE2-CB 4.09Å; M22-C30 PolarHBondContact N-SG 3.36Å; M22-C30 VanDerWaalsContact N-SG 3.36Å; M22-C30 CarbonylContact O-C 3.55Å; M22-C30 WeakPolarHBondContact O-CA 3.31Å; C30-Q32 PolarHBondContact O-N 3.44Å; C30-Q32 PolarHBondContact SG-N 3.29Å; C30-Q32 VanDerWaalsContact SG-N 3.42Å; C30-C33 VanDerWaalsContact CB-SG 3.54Å; C30-H34 WeakPolarHBondContact O-CA 3.45Å; C30-H34 PolarHBondContact O-N 2.75Å; C30-C35 PolarHBondContact N-O 3.31Å; C30-H40 VanDerWaalsContact CB-NE2 3.33Å; C30-H40 WeakPolarHBondContact CB-NE2 3.24Å
31T88.6Confident85.6Confident53 Ų5346.7 Ų46.733%0.32523%0.229SC..THydrogen-bonded Turntrans-68.5-17.8176.353.20000113.3M22 H24M22-T31 WeakPolarHBondContact CB-OG1 3.32Å; M22-T31 WeakPolarHBondContact CE-OG1 3.36Å; M22-T31 PolarHBondContact O-N 3.48Å; M22-T31 PolarHBondContact O-OG1 3.41Å; H24-T31 VanDerWaalsContact CA-CG2 3.49Å; H24-T31 HydrophobicContact CB-CG2 3.65Å
32Q86.9Confident85.1Confident96 Ų9646.9 Ų46.945%0.44923%0.23SC..THydrogen-bonded Turntrans-81.8-42.8177.9-167.466.8-1.500113.1M22 C30M22-Q32 HydrophobicContact CE-CB 3.97Å; M22-Q32 VanDerWaalsContact CE-OE1 3.23Å; C30-Q32 PolarHBondContact O-N 3.44Å; C30-Q32 PolarHBondContact SG-N 3.29Å; C30-Q32 VanDerWaalsContact SG-N 3.42Å
33C90.2Very high84.3Confident27 Ų2745 Ų4518%0.18222%0.221CC..THydrogen-bonded Turntrans-125.6-0.6-17166.60000114.6C14 C18 C30 C35 H40C14-C33 HydrophobicContact CB-CB 4.39Å; C18-C33 HydrophobicContact CB-CB 3.91Å; C18-C33 PolarHBondContact SG-SG 3.4Å; C30-C33 VanDerWaalsContact CB-SG 3.54Å; C33-C35 PolarHBondContact O-N 3.31Å; C33-C35 VanDerWaalsContact SG-CB 3.56Å; C33-H40 PolarHBondContact SG-NE2 3.43Å
34H87.4Confident83.7Confident92 Ų9241 Ų4143%0.42620%0.204SC..  trans56.86.2-177.3-59.2-86.3000115.7I29 C30 H287I29-H34 HydrophobicContact CD1-CB 4.49Å; C30-H34 WeakPolarHBondContact O-CA 3.45Å; C30-H34 PolarHBondContact O-N 2.75Å; H34-H287 AromaticContact CG-NE2 3.96Å; H34-H287 AromaticContact ND1-CE1 3.95Å; H34-H287 AromaticContact ND1-NE2 3.72Å
35C87.3Confident82.9Confident8 Ų847 Ų475%0.05423%0.226CC..  trans-64.2148172.2-68.60000110.5C14 I29 C30 C33 E39C14-C35 PolarHBondContact SG-SG 3.45Å; I29-C35 CarbonylContact C-O 3.55Å; I29-C35 VanDerWaalsContact CA-O 3.26Å; I29-C35 WeakPolarHBondContact CA-O 3.08Å; C30-C35 PolarHBondContact N-O 3.31Å; C33-C35 PolarHBondContact O-N 3.31Å; C33-C35 VanDerWaalsContact SG-CB 3.56Å; C35-E39 VanDerWaalsContact CA-OE2 3.24Å; C35-E39 WeakPolarHBondContact CA-OE2 3.4Å; C35-E39 HydrophobicContact CB-CB 4.17Å; C35-E39 WeakPolarHBondContact CB-OE2 3.29Å
36A83.5Confident82.1Confident16 Ų1646.7 Ų46.713%0.13221%0.212CC..BIsolated β-bridgetrans-62.4147.8176.800000109.7Y38 E39A36-Y38 HydrophobicContact CB-CD1 4.1Å; A36-Y38 HydrophobicContact CB-CD2 4.27Å; A36-Y38 HydrophobicContact CB-CE1 3.59Å; A36-Y38 HydrophobicContact CB-CE2 3.77Å; A36-Y38 HydrophobicContact CB-CG 4.41Å; A36-Y38 PolarHBondContact O-N 2.91Å; A36-Y38 VanDerWaalsContact O-N 3.16Å; A36-E39 HydrophobicContact CB-CG 4.16Å; A36-E39 PolarHBondContact N-OE2 2.99Å; A36-E39 WeakPolarHBondContact O-CA 3.39Å; A36-E39 VanDerWaalsContact O-CB 3.29Å; A36-E39 WeakPolarHBondContact O-CB 3.34Å; A36-E39 PolarHBondContact O-N 3.15Å
37Y82Confident81.3Confident11 Ų1146.5 Ų46.54%0.04322%0.217CC..G310 helixtrans-53.3-37.7-178.3155.6-83000113.1M1 A2 F21 M28 E39 H40 I42 R118M1-Y37 HydrophobicContact SD-CD1 4.37Å; M1-Y37 HydrophobicContact SD-CE1 4.12Å; A2-Y37 HydrophobicContact CB-CD2 4.41Å; F21-Y37 HydrophobicContact CE1-CD2 4.22Å; F21-Y37 AromaticContact CE2-CD2 3.98Å; F21-Y37 HydrophobicContact CE2-CD2 3.98Å; F21-Y37 AromaticContact CZ-CD2 3.76Å; F21-Y37 HydrophobicContact CZ-CD2 3.76Å; M28-Y37 HydrophobicContact CE-CD1 3.33Å; M28-Y37 HydrophobicContact CE-CD2 4.18Å; M28-Y37 HydrophobicContact CE-CE1 4.14Å; M28-Y37 HydrophobicContact CE-CG 3.42Å; M28-Y37 VanDerWaalsContact CE-CG 3.42Å; M28-Y37 WeakPolarHBondContact O-CB 3.45Å; M28-Y37 PolarHBondContact O-N 3.18Å; M28-Y37 HydrophobicContact SD-CG 4.43Å; Y37-E39 PolarHBondContact O-N 3.33Å; Y37-H40 WeakPolarHBondContact O-CB 3.49Å; Y37-H40 PolarHBondContact O-N 2.79Å; Y37-I42 HydrophobicContact CD2-CD1 3.39Å; Y37-I42 HydrophobicContact CE2-CB 3.98Å; Y37-I42 HydrophobicContact CE2-CD1 3.15Å; Y37-I42 HydrophobicContact CE2-CG1 4.11Å; Y37-I42 HydrophobicContact CE2-CG2 3.71Å; Y37-I42 HydrophobicContact CG-CD1 4.24Å; Y37-I42 WeakPolarHBondContact O-CD1 3.3Å; Y37-I42 WeakPolarHBondContact OH-CB 3.34Å; Y37-I42 WeakPolarHBondContact OH-CG2 3.29Å; Y37-R118 WeakPolarHBondContact OH-CD 3.21Å; Y37-R118 PolarHBondContact OH-NE 3.18Å; Y37-R118 PolarHBondContact OH-NH2 3.25Å
38Y78.7Confident80.6Confident183 Ų18354 Ų5472%0.71826%0.259SS*.G310 helixtrans-76.1-6.5176.954.9-102.7000114.2A36A36-Y38 HydrophobicContact CB-CD1 4.1Å; A36-Y38 HydrophobicContact CB-CD2 4.27Å; A36-Y38 HydrophobicContact CB-CE1 3.59Å; A36-Y38 HydrophobicContact CB-CE2 3.77Å; A36-Y38 HydrophobicContact CB-CG 4.41Å; A36-Y38 PolarHBondContact O-N 2.91Å; A36-Y38 VanDerWaalsContact O-N 3.16Å
39E86.2Confident80.3Confident48 Ų4858.7 Ų58.722%0.22428%0.281CS..G310 helixtrans-84.43.2169.2-60.7179.4130.800111.6L12 K13 C35 A36 Y37L12-E39 WeakPolarHBondContact CB-O 3.08Å; L12-E39 PolarHBondContact N-O 3.23Å; K13-E39 WeakPolarHBondContact CD-OE1 3.45Å; K13-E39 IonicContact NZ-OE1 3.7Å; K13-E39 PolarHBondContact NZ-OE1 3.34Å; K13-E39 IonicContact NZ-OE2 3.78Å; C35-E39 VanDerWaalsContact CA-OE2 3.24Å; C35-E39 WeakPolarHBondContact CA-OE2 3.4Å; C35-E39 HydrophobicContact CB-CB 4.17Å; C35-E39 WeakPolarHBondContact CB-OE2 3.29Å; A36-E39 HydrophobicContact CB-CG 4.16Å; A36-E39 PolarHBondContact N-OE2 2.99Å; A36-E39 WeakPolarHBondContact O-CA 3.39Å; A36-E39 VanDerWaalsContact O-CB 3.29Å; A36-E39 WeakPolarHBondContact O-CB 3.34Å; A36-E39 PolarHBondContact O-N 3.15Å; Y37-E39 PolarHBondContact O-N 3.33Å
40H88.8Confident80.3Confident3 Ų357.9 Ų57.91%0.01428%0.278CS..BIsolated β-bridgetrans-104.9154.5168.9-72.7-111.7000110.6K9 P10 C11 F21 C30 C33 Y37 I42K9-H40 PolarHBondContact O-ND1 2.84Å; P10-H40 CarbonylContact O-C 3.56Å; P10-H40 VanDerWaalsContact O-CA 3.31Å; P10-H40 WeakPolarHBondContact O-CA 3.41Å; C11-H40 VanDerWaalsContact CB-CE1 3.45Å; C11-H40 WeakPolarHBondContact CB-CE1 3.49Å; F21-H40 VanDerWaalsContact CA-CE1 3.45Å; F21-H40 WeakPolarHBondContact CA-CE1 3.21Å; F21-H40 WeakPolarHBondContact CA-ND1 3.41Å; F21-H40 HydrophobicContact CB-CB 4.31Å; F21-H40 VanDerWaalsContact CB-ND1 3.33Å; F21-H40 WeakPolarHBondContact CB-ND1 3.41Å; F21-H40 HydrophobicContact CD2-CB 4.36Å; F21-H40 AromaticContact CD2-CD2 3.82Å; F21-H40 AromaticContact CD2-CE1 3.96Å; F21-H40 AromaticContact CD2-CG 3.8Å; F21-H40 AromaticContact CD2-ND1 3.93Å; F21-H40 AromaticContact CD2-NE2 3.95Å; F21-H40 PolarHBondContact N-ND1 3.22Å; C30-H40 VanDerWaalsContact CB-NE2 3.33Å; C30-H40 WeakPolarHBondContact CB-NE2 3.24Å; C33-H40 PolarHBondContact SG-NE2 3.43Å; Y37-H40 WeakPolarHBondContact O-CB 3.49Å; Y37-H40 PolarHBondContact O-N 2.79Å; H40-I42 HydrophobicContact CB-CD1 3.55Å; H40-I42 HydrophobicContact CB-CG1 3.58Å; H40-I42 PolarHBondContact O-N 3.19Å
41D85.6Confident80.2Confident47 Ų4758.2 Ų58.225%0.25128%0.28SS..  trans-72.567.2177.4-173.418.5000111.2K9 P10 L12 Y111K9-D41 WeakPolarHBondContact CD-O 3.29Å; P10-D41 HydrophobicContact CG-CB 3.76Å; P10-D41 PolarHBondContact O-N 2.98Å; L12-D41 HydrophobicContact CD2-CB 3.96Å; L12-D41 HydrophobicContact CG-CB 4.31Å; D41-Y111 PolarHBondContact OD1-OH 3.06Å
42I78.8Confident80.3Confident4 Ų455.9 Ų55.92%0.02127%0.265CS..  trans-115.4119.6-175-48.9174.8000108.3D6 K9 F21 Y37 H40 Q115 R118D6-I42 HydrophobicContact CB-CD1 4.14Å; D6-I42 HydrophobicContact CB-CG1 4.46Å; D6-I42 HydrophobicContact CB-CG2 3.74Å; D6-I42 WeakPolarHBondContact OD1-CG2 3.26Å; K9-I42 HydrophobicContact CB-CD1 4.49Å; K9-I42 HydrophobicContact CB-CG1 3.72Å; K9-I42 HydrophobicContact CG-CG1 4.04Å; F21-I42 HydrophobicContact CB-CD1 4.14Å; F21-I42 HydrophobicContact CD1-CD1 3.97Å; F21-I42 HydrophobicContact CD2-CD1 3.92Å; F21-I42 HydrophobicContact CE1-CD1 4.44Å; F21-I42 HydrophobicContact CE2-CD1 4.39Å; F21-I42 HydrophobicContact CG-CD1 3.71Å; Y37-I42 HydrophobicContact CD2-CD1 3.39Å; Y37-I42 HydrophobicContact CE2-CB 3.98Å; Y37-I42 HydrophobicContact CE2-CD1 3.15Å; Y37-I42 HydrophobicContact CE2-CG1 4.11Å; Y37-I42 HydrophobicContact CE2-CG2 3.71Å; Y37-I42 HydrophobicContact CG-CD1 4.24Å; Y37-I42 WeakPolarHBondContact O-CD1 3.3Å; Y37-I42 WeakPolarHBondContact OH-CB 3.34Å; Y37-I42 WeakPolarHBondContact OH-CG2 3.29Å; H40-I42 HydrophobicContact CB-CD1 3.55Å; H40-I42 HydrophobicContact CB-CG1 3.58Å; H40-I42 PolarHBondContact O-N 3.19Å; I42-Q115 PolarHBondContact O-NE2 2.78Å; I42-Q115 PolarHBondContact O-OE1 2.99Å; I42-R118 VanDerWaalsContact CG2-NH1 3.29Å
43D72.6Confident80.4Confident18 Ų1854.3 Ų54.310%0.09626%0.26CS..  trans-119.1161.4-176.247.811.9000110.9K9 Y45 Y111 R114 R118K9-D43 IonicContact NZ-OD1 3.96Å; K9-D43 PolarHBondContact NZ-OD1 2.81Å; D43-Y45 PolarHBondContact O-N 2.81Å; D43-Y111 HydrophobicContact CB-CD2 4.3Å; D43-Y111 HydrophobicContact CB-CE2 4.05Å; D43-R114 HydrophobicContact CB-CB 4.25Å; D43-R114 IonicContact OD1-NH1 3.58Å; D43-R114 IonicContact OD2-CZ 3.75Å; D43-R114 VanDerWaalsContact OD2-CZ 3.31Å; D43-R114 IonicContact OD2-NH1 3.6Å; D43-R114 PolarHBondContact OD2-NH1 3.36Å; D43-R114 IonicContact OD2-NH2 3.06Å; D43-R114 PolarHBondContact OD2-NH2 3.45Å; D43-R118 PolarHBondContact O-NH1 3.07Å
44Y69.8Low80.3Confident8 Ų854 Ų543%0.03126%0.256CS..  trans-60.1134175.7-179-93.4000110.8Y46 E54 R114 L117 L123Y44-Y46 HydrophobicContact CD1-CD1 4.27Å; Y44-Y46 HydrophobicContact CD1-CE1 4.49Å; Y44-Y46 HydrophobicContact CE1-CD1 4.04Å; Y44-Y46 HydrophobicContact CE1-CE1 4.48Å; Y44-E54 PolarHBondContact OH-OE1 3.18Å; Y44-E54 PolarHBondContact OH-OE2 2.93Å; Y44-R114 WeakPolarHBondContact CB-O 3.18Å; Y44-R114 PolarHBondContact N-O 2.86Å; Y44-R114 VanDerWaalsContact O-CD 3.27Å; Y44-R114 WeakPolarHBondContact O-CD 3.38Å; Y44-L117 HydrophobicContact CD1-CD1 4.12Å; Y44-L117 HydrophobicContact CD2-CB 4.28Å; Y44-L117 HydrophobicContact CE1-CD1 4.26Å; Y44-L117 HydrophobicContact CG-CB 4.17Å; Y44-L123 HydrophobicContact CE2-CD1 4.48Å; Y44-L123 HydrophobicContact CE2-CD2 3.99Å; Y44-L123 HydrophobicContact CE2-CG 4.33Å
45Y67.9Low80.5Confident146 Ų14649.6 Ų49.657%0.57324%0.236SC*.  trans-91.9124.8172.4-176.8-98.6000108.7Q5 D43 T47Q5-Y45 VanDerWaalsContact CD-CB 3.5Å; Q5-Y45 VanDerWaalsContact OE1-CG 3.26Å; D43-Y45 PolarHBondContact O-N 2.81Å; Y45-T47 PolarHBondContact O-N 3.14Å
46Y63.1Low80.6Confident86 Ų8652.1 Ų52.134%0.33725%0.248SC..  trans-62.3110.8173.8-73-58.3000109.4Y44 D110 R113 R114Y44-Y46 HydrophobicContact CD1-CD1 4.27Å; Y44-Y46 HydrophobicContact CD1-CE1 4.49Å; Y44-Y46 HydrophobicContact CE1-CD1 4.04Å; Y44-Y46 HydrophobicContact CE1-CE1 4.48Å; Y46-D110 WeakPolarHBondContact CE2-OD1 3.42Å; Y46-D110 PolarHBondContact OH-OD1 2.71Å; Y46-R113 PolarHBondContact OH-NH1 3.49Å; Y46-R114 HydrophobicContact CE1-CG 4.34Å; Y46-R114 VanDerWaalsContact CE2-CD 3.47Å; Y46-R114 HydrophobicContact CE2-CG 3.94Å
47T65.7Low80.8Confident52 Ų5252.1 Ų52.132%0.31925%0.245SC..  trans-69.1160.9159.565.50000108.1Y45 Q49 E54Y45-T47 PolarHBondContact O-N 3.14Å; T47-Q49 PolarHBondContact O-N 3Å; T47-Q49 VanDerWaalsContact O-N 3.09Å; T47-Q49 WeakPolarHBondContact OG1-CB 3.21Å; T47-Q49 PolarHBondContact OG1-N 3.13Å; T47-Q49 PolarHBondContact OG1-O 3.34Å; T47-E54 WeakPolarHBondContact CB-OE1 3.4Å; T47-E54 WeakPolarHBondContact CG2-OE1 3.48Å; T47-E54 PolarHBondContact OG1-OE1 3.47Å
48N69.4Low80.7Confident181 Ų18156.6 Ų56.697%0.96827%0.27SS*.SBendtrans-70.45.4168.7-73.3-28.2000112.2
49Q77.8Confident80.8Confident120 Ų12052.6 Ų52.656%0.56126%0.258SS*.SBendtrans-102151.6-177.5-66-176.5-20.200110.1T47 D53 E54T47-Q49 PolarHBondContact O-N 3Å; T47-Q49 VanDerWaalsContact O-N 3.09Å; T47-Q49 WeakPolarHBondContact OG1-CB 3.21Å; T47-Q49 PolarHBondContact OG1-N 3.13Å; T47-Q49 PolarHBondContact OG1-O 3.34Å; Q49-D53 HydrophobicContact CB-CB 4.03Å; Q49-E54 HydrophobicContact CB-CG 4.43Å
50S86.4Confident80.8Confident17 Ų1752.3 Ų52.312%0.11926%0.261CS..  trans-74.5159.617273.60000110.6L52 D53 E54S50-L52 PolarHBondContact O-N 3.38Å; S50-L52 PolarHBondContact OG-N 2.93Å; S50-D53 VanDerWaalsContact CB-OD2 3.29Å; S50-D53 WeakPolarHBondContact CB-OD2 3.49Å; S50-D53 PolarHBondContact N-OD2 2.96Å; S50-D53 WeakPolarHBondContact O-CB 3.35Å; S50-D53 PolarHBondContact O-N 3.36Å; S50-D53 PolarHBondContact OG-N 3.06Å; S50-D53 VanDerWaalsContact OG-N 3.16Å; S50-D53 PolarHBondContact OG-OD2 3.23Å; S50-E54 PolarHBondContact O-N 2.66Å
51I88.1Confident80.7Confident7 Ų758.6 Ų58.64%0.03629%0.293CS..Hα-helixtrans-59.2-29.3174.8-164.460.9000112.3E54 L55 Y67 L117 I121 I237I51-E54 PolarHBondContact O-N 3.35Å; I51-L55 HydrophobicContact CG1-CD1 4.39Å; I51-L55 WeakPolarHBondContact O-CB 3.49Å; I51-L55 VanDerWaalsContact O-CG 3.26Å; I51-L55 WeakPolarHBondContact O-CG 3.38Å; I51-L55 PolarHBondContact O-N 2.94Å; I51-Y67 HydrophobicContact CG2-CE1 4.18Å; I51-Y67 HydrophobicContact CG2-CE2 4.11Å; I51-Y67 WeakPolarHBondContact CG2-OH 3.08Å; I51-L117 HydrophobicContact CD1-CD2 4.15Å; I51-L117 HydrophobicContact CG1-CD2 4.38Å; I51-I121 HydrophobicContact CD1-CB 4.49Å; I51-I121 HydrophobicContact CD1-CD1 4Å; I51-I121 HydrophobicContact CD1-CG2 3.99Å; I51-I121 HydrophobicContact CG1-CD1 3.8Å; I51-I237 HydrophobicContact CB-CD1 4.35Å; I51-I237 HydrophobicContact CG1-CD1 3.87Å; I51-I237 HydrophobicContact CG2-CD1 3.53Å
52L90.3Very high80.9Confident3 Ų361.4 Ų61.42%0.01631%0.308CS..Hα-helixtrans-72.7-34.5176.2-63.3-171.5000112S50 L55 D56 Y57 Y64 Y67 I167S50-L52 PolarHBondContact O-N 3.38Å; S50-L52 PolarHBondContact OG-N 2.93Å; L52-L55 HydrophobicContact CD2-CD1 4.48Å; L52-L55 PolarHBondContact O-N 3.28Å; L52-D56 PolarHBondContact O-N 2.94Å; L52-Y57 HydrophobicContact CD2-CG 4.45Å; L52-Y57 WeakPolarHBondContact O-CB 3.26Å; L52-Y57 PolarHBondContact O-N 3.11Å; L52-Y64 HydrophobicContact CB-CD2 4.03Å; L52-Y64 HydrophobicContact CB-CE2 4.14Å; L52-Y64 HydrophobicContact CD1-CD2 4.08Å; L52-Y67 HydrophobicContact CD1-CD1 3.67Å; L52-Y67 HydrophobicContact CD1-CD2 4.21Å; L52-Y67 HydrophobicContact CD1-CE1 4.44Å; L52-Y67 HydrophobicContact CD1-CG 3.54Å; L52-Y67 HydrophobicContact CG-CD1 3.96Å; L52-Y67 HydrophobicContact CG-CD2 4.49Å; L52-Y67 HydrophobicContact CG-CE1 4.24Å; L52-Y67 HydrophobicContact CG-CG 4.11Å; L52-I167 HydrophobicContact CD1-CD1 3.98Å; L52-I167 HydrophobicContact CD2-CD1 3.76Å; L52-I167 HydrophobicContact CG-CD1 4.4Å
53D89.6Confident81.4Confident63 Ų6362.2 Ų62.234%0.33731%0.312SS..Hα-helixtrans-66.5-42.5173-57.7-46.2000110.5Q49 S50 L55 D56 Y64Q49-D53 HydrophobicContact CB-CB 4.03Å; S50-D53 VanDerWaalsContact CB-OD2 3.29Å; S50-D53 WeakPolarHBondContact CB-OD2 3.49Å; S50-D53 PolarHBondContact N-OD2 2.96Å; S50-D53 WeakPolarHBondContact O-CB 3.35Å; S50-D53 PolarHBondContact O-N 3.36Å; S50-D53 PolarHBondContact OG-N 3.06Å; S50-D53 VanDerWaalsContact OG-N 3.16Å; S50-D53 PolarHBondContact OG-OD2 3.23Å; D53-L55 VanDerWaalsContact C-N 3.32Å; D53-L55 PolarHBondContact O-N 2.99Å; D53-D56 WeakPolarHBondContact O-CA 3.17Å; D53-D56 PolarHBondContact O-N 2.97Å; D53-Y64 WeakPolarHBondContact OD1-CE2 3.25Å; D53-Y64 PolarHBondContact OD1-OH 2.98Å; D53-Y64 PolarHBondContact OD2-OH 3.3Å
54E88Confident82.3Confident21 Ų2164.6 Ų64.610%0.09832%0.32CS..Hα-helixtrans-64-37.9177.2-69.1-17117300112.6Y44 T47 Q49 S50 I51 D56 L123 C126Y44-E54 PolarHBondContact OH-OE1 3.18Å; Y44-E54 PolarHBondContact OH-OE2 2.93Å; T47-E54 WeakPolarHBondContact CB-OE1 3.4Å; T47-E54 WeakPolarHBondContact CG2-OE1 3.48Å; T47-E54 PolarHBondContact OG1-OE1 3.47Å; Q49-E54 HydrophobicContact CB-CG 4.43Å; S50-E54 PolarHBondContact O-N 2.66Å; I51-E54 PolarHBondContact O-N 3.35Å; E54-D56 PolarHBondContact O-N 2.82Å; E54-L123 VanDerWaalsContact OE2-CD2 3.26Å; E54-L123 WeakPolarHBondContact OE2-CD2 3.21Å; E54-C126 WeakPolarHBondContact O-CB 3.46Å
55L90.8Very high83.4Confident0 Ų069.1 Ų69.10%034%0.341CS..THydrogen-bonded Turntrans-70.6-5.9173.8-73.4169000113.2I51 L52 D53 Y57 I121 C126 R160 N161 L165 L248I51-L55 HydrophobicContact CG1-CD1 4.39Å; I51-L55 WeakPolarHBondContact O-CB 3.49Å; I51-L55 VanDerWaalsContact O-CG 3.26Å; I51-L55 WeakPolarHBondContact O-CG 3.38Å; I51-L55 PolarHBondContact O-N 2.94Å; L52-L55 HydrophobicContact CD2-CD1 4.48Å; L52-L55 PolarHBondContact O-N 3.28Å; D53-L55 VanDerWaalsContact C-N 3.32Å; D53-L55 PolarHBondContact O-N 2.99Å; L55-Y57 PolarHBondContact O-N 3.24Å; L55-I121 HydrophobicContact CD2-CG2 4.04Å; L55-C126 HydrophobicContact CD2-CB 4.25Å; L55-R160 PolarHBondContact O-NH2 3.42Å; L55-N161 PolarHBondContact O-ND2 3.26Å; L55-L165 HydrophobicContact CD1-CD2 4.31Å; L55-L248 HydrophobicContact CD1-CD1 4.12Å; L55-L248 HydrophobicContact CD2-CD1 3.52Å; L55-L248 HydrophobicContact CG-CD1 4.49Å
56D88.8Confident84.6Confident60 Ų6066.1 Ų66.132%0.32133%0.333SS..THydrogen-bonded Turntrans51.546.3-170.1-172.225000110.4L52 D53 E54 N58 K157 N161L52-D56 PolarHBondContact O-N 2.94Å; D53-D56 WeakPolarHBondContact O-CA 3.17Å; D53-D56 PolarHBondContact O-N 2.97Å; E54-D56 PolarHBondContact O-N 2.82Å; D56-N58 PolarHBondContact O-N 3.49Å; D56-N58 PolarHBondContact O-OD1 3.1Å; D56-N58 PolarHBondContact OD1-ND2 2.89Å; D56-K157 IonicContact OD2-NZ 3.89Å; D56-K157 PolarHBondContact OD2-NZ 3.36Å; D56-N161 PolarHBondContact O-ND2 2.8Å; D56-N161 VanDerWaalsContact O-ND2 3.1Å
57Y88.6Confident86.1Confident17 Ų1762.4 Ų62.47%0.06732%0.318CS..  trans-84.999.8-178-170.9-97.1000111L52 L55 Q59 L63 N161 L165 K198L52-Y57 HydrophobicContact CD2-CG 4.45Å; L52-Y57 WeakPolarHBondContact O-CB 3.26Å; L52-Y57 PolarHBondContact O-N 3.11Å; L55-Y57 PolarHBondContact O-N 3.24Å; Y57-Q59 HydrophobicContact CD2-CG 4.34Å; Y57-Q59 HydrophobicContact CE1-CB 4.31Å; Y57-Q59 HydrophobicContact CE2-CB 3.86Å; Y57-Q59 HydrophobicContact CE2-CG 3.92Å; Y57-L63 HydrophobicContact CE1-CD2 3.86Å; Y57-N161 HydrophobicContact CD2-CB 4.38Å; Y57-N161 WeakPolarHBondContact CE2-O 3.28Å; Y57-L165 HydrophobicContact CD2-CD2 3.56Å; Y57-L165 HydrophobicContact CE2-CD2 3.97Å; Y57-L165 HydrophobicContact CG-CD2 4.49Å; Y57-K198 PolarHBondContact OH-NZ 2.85Å; Y57-K198 VanDerWaalsContact OH-NZ 3.16Å
58N80.3Confident87.4Confident105 Ų10562.6 Ų62.656%0.56132%0.316SS*.  trans-120.115.1-174.541.719.9000112.7D56D56-N58 PolarHBondContact O-N 3.49Å; D56-N58 PolarHBondContact O-OD1 3.1Å; D56-N58 PolarHBondContact OD1-ND2 2.89Å
59Q81.4Confident88.7Confident99 Ų9959 Ų5946%0.46330%0.297SS..SBendtrans-83.3-27.8-172.4-58.1-61.9-49.400114Y57 N161Y57-Q59 HydrophobicContact CD2-CG 4.34Å; Y57-Q59 HydrophobicContact CE1-CB 4.31Å; Y57-Q59 HydrophobicContact CE2-CB 3.86Å; Y57-Q59 HydrophobicContact CE2-CG 3.92Å; Q59-N161 HydrophobicContact CG-CB 4.37Å
60S84.9Confident89.5Confident41 Ų4153.6 Ų53.629%0.28727%0.273SS..  trans-144.7109.7-179.3176.40000111L62 L63 Y64S60-L62 PolarHBondContact O-N 3.02Å; S60-L63 PolarHBondContact O-N 2.99Å; S60-L63 WeakPolarHBondContact OG-CB 3.47Å; S60-L63 PolarHBondContact OG-N 2.91Å; S60-L63 VanDerWaalsContact OG-N 3.11Å; S60-Y64 WeakPolarHBondContact O-CB 3.1Å; S60-Y64 PolarHBondContact O-N 3.37Å
61I87.7Confident89.9Confident135 Ų13553.9 Ų53.969%0.69227%0.272SS*.Hα-helixtrans-61.3-39174.4-64.3167.8000110.2Y64 Q65I61-Y64 PolarHBondContact O-N 3.25Å; I61-Q65 HydrophobicContact CG2-CG 4.49Å; I61-Q65 VanDerWaalsContact O-CG 3.31Å; I61-Q65 WeakPolarHBondContact O-CG 2.98Å; I61-Q65 PolarHBondContact O-N 2.77Å
62L89.7Confident90.2Very high107 Ų10756.8 Ų56.856%0.5629%0.288SS*.Hα-helixtrans-64.4-48.9-179.9-175.968.3000111.1S60 Y64 Q65 E66S60-L62 PolarHBondContact O-N 3.02Å; L62-Y64 VanDerWaalsContact C-N 3.29Å; L62-Y64 PolarHBondContact O-N 3.21Å; L62-Q65 WeakPolarHBondContact O-CB 3.37Å; L62-Q65 PolarHBondContact O-N 3.44Å; L62-Q65 VanDerWaalsContact O-N 3.13Å; L62-E66 WeakPolarHBondContact O-CG 3.15Å; L62-E66 PolarHBondContact O-N 3.43Å
63L89.1Confident90.5Very high21 Ų2157.5 Ų57.511%0.1129%0.292CS..Hα-helixtrans-62.7-39.2178.7-176.164.1000111.3Y57 S60 Q65 E66 Y67 I84 I167Y57-L63 HydrophobicContact CE1-CD2 3.86Å; S60-L63 PolarHBondContact O-N 2.99Å; S60-L63 WeakPolarHBondContact OG-CB 3.47Å; S60-L63 PolarHBondContact OG-N 2.91Å; S60-L63 VanDerWaalsContact OG-N 3.11Å; L63-Q65 VanDerWaalsContact C-N 3.34Å; L63-E66 PolarHBondContact O-N 2.93Å; L63-Y67 WeakPolarHBondContact O-CB 3.29Å; L63-Y67 PolarHBondContact O-N 3.45Å; L63-I84 HydrophobicContact CD1-CD1 3.62Å; L63-I167 HydrophobicContact CD1-CD1 4.41Å; L63-I167 HydrophobicContact CD2-CD1 4.18Å; L63-I167 HydrophobicContact CD2-CG1 4.44Å; L63-I167 HydrophobicContact CG-CD1 4.2Å
64Y90.4Very high90.9Very high68 Ų6854.6 Ų54.627%0.26728%0.276SS..Hα-helixtrans-59.9-45.5174.2-175.5-87.2000111.5L52 D53 S60 I61 L62 Y67 M68L52-Y64 HydrophobicContact CB-CD2 4.03Å; L52-Y64 HydrophobicContact CB-CE2 4.14Å; L52-Y64 HydrophobicContact CD1-CD2 4.08Å; D53-Y64 WeakPolarHBondContact OD1-CE2 3.25Å; D53-Y64 PolarHBondContact OD1-OH 2.98Å; D53-Y64 PolarHBondContact OD2-OH 3.3Å; S60-Y64 WeakPolarHBondContact O-CB 3.1Å; S60-Y64 PolarHBondContact O-N 3.37Å; I61-Y64 PolarHBondContact O-N 3.25Å; L62-Y64 VanDerWaalsContact C-N 3.29Å; L62-Y64 PolarHBondContact O-N 3.21Å; Y64-Y67 PolarHBondContact O-N 2.89Å; Y64-M68 HydrophobicContact CD1-CG 3.99Å; Y64-M68 HydrophobicContact CE1-CG 3.64Å; Y64-M68 WeakPolarHBondContact O-CB 3.45Å; Y64-M68 VanDerWaalsContact O-CG 3.29Å; Y64-M68 WeakPolarHBondContact O-CG 3.2Å; Y64-M68 PolarHBondContact O-N 2.89Å
65Q93Very high91.1Very high102 Ų10260.9 Ų60.948%0.47730%0.303SS..Hα-helixtrans-63.5-44.4176.8-73.7174.6-7.900112.1I61 L62 L63 Y67 M68 N69I61-Q65 HydrophobicContact CG2-CG 4.49Å; I61-Q65 VanDerWaalsContact O-CG 3.31Å; I61-Q65 WeakPolarHBondContact O-CG 2.98Å; I61-Q65 PolarHBondContact O-N 2.77Å; L62-Q65 WeakPolarHBondContact O-CB 3.37Å; L62-Q65 PolarHBondContact O-N 3.44Å; L62-Q65 VanDerWaalsContact O-N 3.13Å; L63-Q65 VanDerWaalsContact C-N 3.34Å; Q65-Y67 VanDerWaalsContact C-N 3.34Å; Q65-Y67 PolarHBondContact O-N 2.8Å; Q65-M68 PolarHBondContact O-N 2.97Å; Q65-N69 WeakPolarHBondContact O-CB 3.33Å; Q65-N69 PolarHBondContact O-N 3.23Å; Q65-N69 PolarHBondContact O-ND2 3.26Å
66E93.6Very high91.4Very high84 Ų8467.1 Ų67.139%0.39333%0.332SS..Hα-helixtrans-59.7-44.3175.7-72.8176.317000111.8L62 L63 N69 A70 I84L62-E66 WeakPolarHBondContact O-CG 3.15Å; L62-E66 PolarHBondContact O-N 3.43Å; L63-E66 PolarHBondContact O-N 2.93Å; E66-N69 PolarHBondContact O-N 2.99Å; E66-A70 PolarHBondContact O-N 3.35Å; E66-I84 HydrophobicContact CB-CG2 4.34Å
67Y94.3Very high91.7Very high8 Ų867.4 Ų67.43%0.03133%0.329CS..Hα-helixtrans-59.9-50.2175.1178.4-93.3000111.7I51 L52 L63 Y64 Q65 N69 A70 Q71 I84 I167I51-Y67 HydrophobicContact CG2-CE1 4.18Å; I51-Y67 HydrophobicContact CG2-CE2 4.11Å; I51-Y67 WeakPolarHBondContact CG2-OH 3.08Å; L52-Y67 HydrophobicContact CD1-CD1 3.67Å; L52-Y67 HydrophobicContact CD1-CD2 4.21Å; L52-Y67 HydrophobicContact CD1-CE1 4.44Å; L52-Y67 HydrophobicContact CD1-CG 3.54Å; L52-Y67 HydrophobicContact CG-CD1 3.96Å; L52-Y67 HydrophobicContact CG-CD2 4.49Å; L52-Y67 HydrophobicContact CG-CE1 4.24Å; L52-Y67 HydrophobicContact CG-CG 4.11Å; L63-Y67 WeakPolarHBondContact O-CB 3.29Å; L63-Y67 PolarHBondContact O-N 3.45Å; Y64-Y67 PolarHBondContact O-N 2.89Å; Q65-Y67 VanDerWaalsContact C-N 3.34Å; Q65-Y67 PolarHBondContact O-N 2.8Å; Y67-N69 VanDerWaalsContact C-N 3.31Å; Y67-N69 PolarHBondContact O-N 2.8Å; Y67-A70 WeakPolarHBondContact O-CB 3.42Å; Y67-A70 PolarHBondContact O-N 3.02Å; Y67-Q71 HydrophobicContact CD1-CG 4.08Å; Y67-Q71 HydrophobicContact CE1-CG 3.54Å; Y67-Q71 HydrophobicContact CE2-CG 4.18Å; Y67-Q71 WeakPolarHBondContact O-CG 3.47Å; Y67-Q71 PolarHBondContact O-N 2.99Å; Y67-I84 HydrophobicContact CD2-CG2 4.46Å; Y67-I167 HydrophobicContact CD2-CD1 4.07Å
68M93.9Very high92Very high56 Ų5669 Ų6928%0.27635%0.351SS..Hα-helixtrans-64.4-36.8179.7-69.2-57.8-73.800112.1Y64 Q65 Q71 N72Y64-M68 HydrophobicContact CD1-CG 3.99Å; Y64-M68 HydrophobicContact CE1-CG 3.64Å; Y64-M68 WeakPolarHBondContact O-CB 3.45Å; Y64-M68 VanDerWaalsContact O-CG 3.29Å; Y64-M68 WeakPolarHBondContact O-CG 3.2Å; Y64-M68 PolarHBondContact O-N 2.89Å; Q65-M68 PolarHBondContact O-N 2.97Å; M68-Q71 PolarHBondContact O-N 3.37Å; M68-N72 WeakPolarHBondContact O-CB 3.43Å; M68-N72 PolarHBondContact O-N 3.06Å; M68-N72 PolarHBondContact O-ND2 3.45Å; M68-N72 VanDerWaalsContact O-ND2 3.13Å
69N95.3Very high92.7Very high105 Ų10564.5 Ų64.556%0.56133%0.327SS*.Hα-helixtrans-62.8-44.5173.8-71.9-20.7000111.4Q65 E66 Y67 N72 L73Q65-N69 WeakPolarHBondContact O-CB 3.33Å; Q65-N69 PolarHBondContact O-N 3.23Å; Q65-N69 PolarHBondContact O-ND2 3.26Å; E66-N69 PolarHBondContact O-N 2.99Å; Y67-N69 VanDerWaalsContact C-N 3.31Å; Y67-N69 PolarHBondContact O-N 2.8Å; N69-N72 PolarHBondContact O-N 3.26Å; N69-L73 WeakPolarHBondContact O-CB 3.07Å; N69-L73 PolarHBondContact O-N 3.4Å
70A96.1Very high93.3Very high7 Ų761.7 Ų61.76%0.05832%0.315CS..Hα-helixtrans-61.5-44.1175.300000111.8E66 Y67 N72 L73 A74 P83 I84E66-A70 PolarHBondContact O-N 3.35Å; Y67-A70 WeakPolarHBondContact O-CB 3.42Å; Y67-A70 PolarHBondContact O-N 3.02Å; A70-N72 PolarHBondContact O-N 3.44Å; A70-L73 WeakPolarHBondContact O-CB 3.4Å; A70-L73 PolarHBondContact O-N 3.24Å; A70-A74 PolarHBondContact O-N 3.42Å; A70-P83 WeakPolarHBondContact CB-O 3.47Å; A70-I84 HydrophobicContact CB-CG2 4.3Å
71Q94.5Very high93.7Very high22 Ų2261.3 Ų61.310%0.10331%0.307CS..Hα-helixtrans-67.4-34.9177.7-58.6-32.9-58.100112.7Y67 M68 A74 K75 L82Y67-Q71 HydrophobicContact CD1-CG 4.08Å; Y67-Q71 HydrophobicContact CE1-CG 3.54Å; Y67-Q71 HydrophobicContact CE2-CG 4.18Å; Y67-Q71 WeakPolarHBondContact O-CG 3.47Å; Y67-Q71 PolarHBondContact O-N 2.99Å; M68-Q71 PolarHBondContact O-N 3.37Å; Q71-A74 WeakPolarHBondContact O-CB 3.23Å; Q71-A74 PolarHBondContact O-N 2.99Å; Q71-K75 WeakPolarHBondContact O-CG 3.45Å; Q71-K75 PolarHBondContact O-N 3.38Å; Q71-L82 PolarHBondContact NE2-O 3.46Å
72N95Very high94.1Very high68 Ų6854.9 Ų54.936%0.36427%0.274SS..Hα-helixtrans-67.7-39.6173.8-74-31.5000111.7M68 N69 A70 K75 Q76M68-N72 WeakPolarHBondContact O-CB 3.43Å; M68-N72 PolarHBondContact O-N 3.06Å; M68-N72 PolarHBondContact O-ND2 3.45Å; M68-N72 VanDerWaalsContact O-ND2 3.13Å; N69-N72 PolarHBondContact O-N 3.26Å; A70-N72 PolarHBondContact O-N 3.44Å; N72-K75 PolarHBondContact O-N 2.9Å; N72-Q76 WeakPolarHBondContact O-CG 3.3Å; N72-Q76 PolarHBondContact O-N 2.91Å
73L96.7Very high94.4Very high19 Ų1950 Ų5010%0.09925%0.249CC..Hα-helixtrans-63-42.1173.7-177.560.4000111.1N69 A70 K75 Q76 Y77 L82 Q88 V91N69-L73 WeakPolarHBondContact O-CB 3.07Å; N69-L73 PolarHBondContact O-N 3.4Å; A70-L73 WeakPolarHBondContact O-CB 3.4Å; A70-L73 PolarHBondContact O-N 3.24Å; L73-K75 VanDerWaalsContact C-N 3.31Å; L73-K75 PolarHBondContact O-N 3.32Å; L73-Q76 WeakPolarHBondContact O-CB 3.43Å; L73-Q76 PolarHBondContact O-N 2.88Å; L73-Q76 VanDerWaalsContact O-N 3.12Å; L73-Y77 HydrophobicContact CD1-CD2 3.9Å; L73-Y77 HydrophobicContact CD1-CE2 3.55Å; L73-Y77 HydrophobicContact CG-CD2 4.44Å; L73-Y77 HydrophobicContact CG-CE2 4.42Å; L73-Y77 WeakPolarHBondContact O-CD2 3.48Å; L73-Y77 PolarHBondContact O-N 2.8Å; L73-L82 HydrophobicContact CB-CD2 4.18Å; L73-L82 HydrophobicContact CD2-CD2 3.61Å; L73-L82 HydrophobicContact CG-CD2 3.85Å; L73-Q88 HydrophobicContact CD1-CB 3.91Å; L73-Q88 HydrophobicContact CD1-CG 3.84Å; L73-Q88 HydrophobicContact CD2-CB 4.28Å; L73-V91 HydrophobicContact CD2-CG2 3.98Å; L73-V91 HydrophobicContact CG-CG2 4.23Å
74A96.1Very high94.7Very high1 Ų149.1 Ų49.11%0.00824%0.244CC..Hα-helixtrans-52.9-48.7174.400000111.9A70 Q71 Q76 Y77 G78 L79 L82A70-A74 PolarHBondContact O-N 3.42Å; Q71-A74 WeakPolarHBondContact O-CB 3.23Å; Q71-A74 PolarHBondContact O-N 2.99Å; A74-Q76 VanDerWaalsContact C-N 3.31Å; A74-Q76 PolarHBondContact O-N 2.99Å; A74-Y77 CarbonylContact O-C 3.59Å; A74-Y77 PolarHBondContact O-N 3.47Å; A74-Y77 VanDerWaalsContact O-N 3.09Å; A74-G78 PolarHBondContact O-N 3.44Å; A74-L79 HydrophobicContact CB-CB 4.13Å; A74-L79 WeakPolarHBondContact O-CB 3.42Å; A74-L79 PolarHBondContact O-N 3.23Å; A74-L82 HydrophobicContact CB-CB 3.7Å
75K93.6Very high95Very high154 Ų15447.8 Ų47.867%0.6725%0.251SS*.Hα-helixtrans-59.3-39.7178.5-69.4173.2-176.2174.10112.6Q71 N72 L73 Y77 G78Q71-K75 WeakPolarHBondContact O-CG 3.45Å; Q71-K75 PolarHBondContact O-N 3.38Å; N72-K75 PolarHBondContact O-N 2.9Å; L73-K75 VanDerWaalsContact C-N 3.31Å; L73-K75 PolarHBondContact O-N 3.32Å; K75-Y77 PolarHBondContact O-N 3.45Å; K75-G78 PolarHBondContact O-N 3.17Å
76Q95.9Very high95.1Very high131 Ų13143.4 Ų43.461%0.61223%0.232SC*.Hα-helixtrans-62.4-31178.1-67.3174.52000112.5N72 L73 A74N72-Q76 WeakPolarHBondContact O-CG 3.3Å; N72-Q76 PolarHBondContact O-N 2.91Å; L73-Q76 WeakPolarHBondContact O-CB 3.43Å; L73-Q76 PolarHBondContact O-N 2.88Å; L73-Q76 VanDerWaalsContact O-N 3.12Å; A74-Q76 VanDerWaalsContact C-N 3.31Å; A74-Q76 PolarHBondContact O-N 2.99Å
77Y95.8Very high95.2Very high66 Ų6644.9 Ų44.926%0.25924%0.237SC..THydrogen-bonded Turntrans-95.46.3179.6-76.7-104.7000113.4L73 A74 K75 L79 Q88 V91 R105L73-Y77 HydrophobicContact CD1-CD2 3.9Å; L73-Y77 HydrophobicContact CD1-CE2 3.55Å; L73-Y77 HydrophobicContact CG-CD2 4.44Å; L73-Y77 HydrophobicContact CG-CE2 4.42Å; L73-Y77 WeakPolarHBondContact O-CD2 3.48Å; L73-Y77 PolarHBondContact O-N 2.8Å; A74-Y77 CarbonylContact O-C 3.59Å; A74-Y77 PolarHBondContact O-N 3.47Å; A74-Y77 VanDerWaalsContact O-N 3.09Å; K75-Y77 PolarHBondContact O-N 3.45Å; Y77-L79 VanDerWaalsContact C-N 3.27Å; Y77-L79 PolarHBondContact O-N 2.76Å; Y77-Q88 HydrophobicContact CE2-CG 4.22Å; Y77-Q88 WeakPolarHBondContact OH-CG 3.21Å; Y77-Q88 PolarHBondContact OH-O 3.07Å; Y77-V91 HydrophobicContact CD1-CB 4.09Å; Y77-V91 HydrophobicContact CD1-CG1 3.61Å; Y77-V91 HydrophobicContact CD2-CG1 4.44Å; Y77-V91 HydrophobicContact CD2-CG2 4.38Å; Y77-V91 HydrophobicContact CE1-CB 3.85Å; Y77-V91 HydrophobicContact CE1-CG1 3.91Å; Y77-V91 HydrophobicContact CE1-CG2 4.26Å; Y77-V91 HydrophobicContact CE2-CG2 4.11Å; Y77-V91 HydrophobicContact CG-CG1 3.89Å; Y77-R105 PolarHBondContact O-NH2 2.87Å
78G94.7Very high95.3Very high51 Ų5149.8 Ų49.853%0.52626%0.26SS..THydrogen-bonded Turntrans63.932.4-176.400000113.2A74 K75A74-G78 PolarHBondContact O-N 3.44Å; K75-G78 PolarHBondContact O-N 3.17Å
79L95.8Very high95.4Very high10 Ų1053.1 Ų53.15%0.05228%0.283CS..  trans-99.5149.1177.4-54.5176.1000110.5A74 Y77 W81 L82 V91 L95 P104 R105A74-L79 HydrophobicContact CB-CB 4.13Å; A74-L79 WeakPolarHBondContact O-CB 3.42Å; A74-L79 PolarHBondContact O-N 3.23Å; Y77-L79 VanDerWaalsContact C-N 3.27Å; Y77-L79 PolarHBondContact O-N 2.76Å; L79-W81 VanDerWaalsContact C-N 3.34Å; L79-L82 HydrophobicContact CD1-CD1 4.04Å; L79-V91 HydrophobicContact CD1-CG1 4.03Å; L79-L95 HydrophobicContact CD1-CD1 4.22Å; L79-L95 HydrophobicContact CD1-CD2 4.09Å; L79-L95 HydrophobicContact CD2-CD1 4.08Å; L79-L95 HydrophobicContact CD2-CD2 4.16Å; L79-P104 CarbonylContact C-O 3.55Å; L79-P104 VanDerWaalsContact CA-O 3.24Å; L79-P104 WeakPolarHBondContact CA-O 3.17Å; L79-P104 HydrophobicContact CD2-CG 4.39Å; L79-R105 HydrophobicContact CD2-CB 4.1Å
80N92.8Very high95.5Very high40 Ų4049.6 Ų49.621%0.21426%0.263CS..SBendtrans-73.4-29.4179.6-56.6-29.2000111.9P104 G106 D110 R113N80-P104 PolarHBondContact N-O 3.25Å; N80-G106 PolarHBondContact ND2-O 2.95Å; N80-D110 HydrophobicContact CB-CB 4.48Å; N80-D110 WeakPolarHBondContact ND2-CA 3.31Å; N80-D110 WeakPolarHBondContact ND2-CB 3.12Å; N80-D110 PolarHBondContact ND2-N 2.97Å; N80-R113 PolarHBondContact O-NH1 2.88Å
81W94.2Very high95.5Very high33 Ų3349.3 Ų49.313%0.12526%0.261CS..  trans-162.3165.317475.9-73.2000110.6L79 P83 P104 R113 D235 Y236L79-W81 VanDerWaalsContact C-N 3.34Å; W81-P83 HydrophobicContact CH2-CB 4.29Å; W81-P83 HydrophobicContact CH2-CG 4.48Å; W81-P83 HydrophobicContact CZ3-CB 3.72Å; W81-P83 HydrophobicContact CZ3-CG 4.16Å; W81-P104 VanDerWaalsContact CD1-CB 3.4Å; W81-P104 HydrophobicContact CG-CB 4.33Å; W81-R113 VanDerWaalsContact CD1-CD 3.49Å; W81-D235 HydrophobicContact CD2-CB 4.47Å; W81-D235 HydrophobicContact CE3-CB 3.92Å; W81-D235 HydrophobicContact CZ3-CB 4.09Å; W81-Y236 HydrophobicContact CH2-CD1 4.24Å; W81-Y236 HydrophobicContact CH2-CD2 4.12Å; W81-Y236 HydrophobicContact CH2-CE1 4.18Å; W81-Y236 HydrophobicContact CH2-CE2 4.03Å; W81-Y236 HydrophobicContact CH2-CG 4.2Å; W81-Y236 HydrophobicContact CZ3-CD2 4.4Å
82L96.1Very high95.6Very high0 Ų052.9 Ų52.90%028%0.281CS..  trans-143.9141.3169.7-166.474.7000109.2Q71 L73 A74 L79 V86 V91 F94Q71-L82 PolarHBondContact NE2-O 3.46Å; L73-L82 HydrophobicContact CB-CD2 4.18Å; L73-L82 HydrophobicContact CD2-CD2 3.61Å; L73-L82 HydrophobicContact CG-CD2 3.85Å; A74-L82 HydrophobicContact CB-CB 3.7Å; L79-L82 HydrophobicContact CD1-CD1 4.04Å; L82-V86 HydrophobicContact CD1-CB 4.47Å; L82-V86 HydrophobicContact CD1-CG1 4.27Å; L82-V86 HydrophobicContact CD2-CB 4.11Å; L82-V86 HydrophobicContact CD2-CG1 4.12Å; L82-V86 HydrophobicContact CG-CB 4.23Å; L82-V86 HydrophobicContact CG-CG1 4.43Å; L82-V91 HydrophobicContact CD2-CG2 4.33Å; L82-F94 HydrophobicContact CD1-CD1 3.95Å; L82-F94 HydrophobicContact CD1-CE1 4.05Å
83P95.9Very high95.6Very high3 Ų354.5 Ų54.52%0.01929%0.289CS..  trans-72159.3175.728.9-35.4000112.3A70 W81 V86 F94 V170 Y236A70-P83 WeakPolarHBondContact CB-O 3.47Å; W81-P83 HydrophobicContact CH2-CB 4.29Å; W81-P83 HydrophobicContact CH2-CG 4.48Å; W81-P83 HydrophobicContact CZ3-CB 3.72Å; W81-P83 HydrophobicContact CZ3-CG 4.16Å; P83-V86 HydrophobicContact CG-CG2 3.8Å; P83-F94 HydrophobicContact CG-CE1 3.99Å; P83-F94 HydrophobicContact CG-CE2 3.91Å; P83-F94 HydrophobicContact CG-CZ 3.48Å; P83-F94 VanDerWaalsContact CG-CZ 3.48Å; P83-V170 HydrophobicContact CB-CG2 3.7Å; P83-V170 HydrophobicContact CG-CB 4.43Å; P83-V170 HydrophobicContact CG-CG2 3.62Å; P83-Y236 HydrophobicContact CB-CD2 3.47Å; P83-Y236 VanDerWaalsContact CB-CD2 3.47Å; P83-Y236 HydrophobicContact CB-CE2 3.63Å; P83-Y236 HydrophobicContact CG-CD2 4.19Å; P83-Y236 HydrophobicContact CG-CE2 3.81Å
84I95.8Very high95.6Very high4 Ų453.7 Ų53.72%0.02129%0.285CS..THydrogen-bonded Turntrans-65147.9169.760.6172.7000110.6L63 E66 Y67 A70 I167 G168 L169 V170L63-I84 HydrophobicContact CD1-CD1 3.62Å; E66-I84 HydrophobicContact CB-CG2 4.34Å; Y67-I84 HydrophobicContact CD2-CG2 4.46Å; A70-I84 HydrophobicContact CB-CG2 4.3Å; I84-I167 HydrophobicContact CD1-CB 3.97Å; I84-I167 HydrophobicContact CD1-CG2 3.82Å; I84-I167 HydrophobicContact CG1-CG2 4Å; I84-G168 WeakPolarHBondContact CG1-O 3.27Å; I84-L169 HydrophobicContact CD1-CB 4.44Å; I84-L169 HydrophobicContact CD1-CD1 4.23Å; I84-L169 HydrophobicContact CG1-CD1 4.07Å; I84-V170 PolarHBondContact O-N 2.77Å
85G95.5Very high95.6Very high40 Ų4054.3 Ų54.341%0.41229%0.288SS..THydrogen-bonded Turntrans94-20.9178.100000115.5K87 V170G85-K87 PolarHBondContact O-N 3.07Å; G85-V170 CarbonylContact C-O 3.55Å; G85-V170 VanDerWaalsContact CA-O 3.3Å; G85-V170 WeakPolarHBondContact CA-O 3.44Å
86V96.6Very high95.7Very high10 Ų1053.3 Ų53.36%0.06129%0.29CS..  trans-73119.4174.4178.90000110.4L82 P83 V91 F94 V170L82-V86 HydrophobicContact CD1-CB 4.47Å; L82-V86 HydrophobicContact CD1-CG1 4.27Å; L82-V86 HydrophobicContact CD2-CB 4.11Å; L82-V86 HydrophobicContact CD2-CG1 4.12Å; L82-V86 HydrophobicContact CG-CB 4.23Å; L82-V86 HydrophobicContact CG-CG1 4.43Å; P83-V86 HydrophobicContact CG-CG2 3.8Å; V86-V91 HydrophobicContact CG1-CG2 4.22Å; V86-F94 HydrophobicContact CG1-CB 3.98Å; V86-F94 HydrophobicContact CG1-CG 4.26Å; V86-F94 HydrophobicContact CG2-CB 4.24Å; V86-F94 HydrophobicContact CG2-CD1 4.22Å; V86-F94 HydrophobicContact CG2-CD2 3.73Å; V86-F94 HydrophobicContact CG2-CE2 4.13Å; V86-F94 HydrophobicContact CG2-CG 3.78Å; V86-V170 HydrophobicContact CG2-CB 3.99Å; V86-V170 HydrophobicContact CG2-CG1 3.75Å; V86-V170 HydrophobicContact CG2-CG2 4.49Å
87K95.3Very high95.6Very high115 Ų11549.3 Ų49.350%0.528%0.277SS..  trans-80.2155.3178.1-55.1-179.5-154.2115.20111.2G85 T89 E90 V91G85-K87 PolarHBondContact O-N 3.07Å; K87-T89 PolarHBondContact O-N 3.47Å; K87-E90 HydrophobicContact CB-CB 4.42Å; K87-E90 HydrophobicContact CB-CG 4.37Å; K87-E90 WeakPolarHBondContact CB-OE2 3.22Å; K87-E90 WeakPolarHBondContact CD-OE2 3.42Å; K87-E90 VanDerWaalsContact CG-OE2 3.26Å; K87-E90 WeakPolarHBondContact CG-OE2 3.43Å; K87-E90 IonicContact NZ-OE1 3.58Å; K87-E90 PolarHBondContact NZ-OE1 2.89Å; K87-E90 IonicContact NZ-OE2 2.73Å; K87-E90 PolarHBondContact NZ-OE2 2.92Å; K87-E90 PolarHBondContact O-N 2.99Å; K87-V91 PolarHBondContact O-N 3.09Å
88Q96.1Very high95.5Very high111 Ų11147 Ų4752%0.51927%0.268SS..G310 helixtrans-54.2-37.4177.3-177.9166.32000113.3L73 Y77 E90L73-Q88 HydrophobicContact CD1-CB 3.91Å; L73-Q88 HydrophobicContact CD1-CG 3.84Å; L73-Q88 HydrophobicContact CD2-CB 4.28Å; Y77-Q88 HydrophobicContact CE2-CG 4.22Å; Y77-Q88 WeakPolarHBondContact OH-CG 3.21Å; Y77-Q88 PolarHBondContact OH-O 3.07Å; Q88-E90 PolarHBondContact O-N 2.87Å
89T95.9Very high95.3Very high125 Ų12546.1 Ų46.177%0.76725%0.253SS*.G310 helixtrans-73.6-13.4178.151.20000114.1K87K87-T89 PolarHBondContact O-N 3.47Å
90E96.2Very high95Very high31 Ų3152 Ų5215%0.14529%0.285CS..G310 helixtrans-110.9-1.9-172-69.8164.6177.700112.2K87 Q88 D92 L93 F94 H172 F193K87-E90 HydrophobicContact CB-CB 4.42Å; K87-E90 HydrophobicContact CB-CG 4.37Å; K87-E90 WeakPolarHBondContact CB-OE2 3.22Å; K87-E90 WeakPolarHBondContact CD-OE2 3.42Å; K87-E90 VanDerWaalsContact CG-OE2 3.26Å; K87-E90 WeakPolarHBondContact CG-OE2 3.43Å; K87-E90 IonicContact NZ-OE1 3.58Å; K87-E90 PolarHBondContact NZ-OE1 2.89Å; K87-E90 IonicContact NZ-OE2 2.73Å; K87-E90 PolarHBondContact NZ-OE2 2.92Å; K87-E90 PolarHBondContact O-N 2.99Å; Q88-E90 PolarHBondContact O-N 2.87Å; E90-D92 PolarHBondContact O-N 3.18Å; E90-L93 WeakPolarHBondContact O-CB 3.29Å; E90-L93 PolarHBondContact O-N 3.45Å; E90-L93 VanDerWaalsContact O-N 3.11Å; E90-F94 PolarHBondContact O-N 3.27Å; E90-H172 IonicContact OE1-NE2 2.75Å; E90-F193 HydrophobicContact CB-CZ 4.31Å
91V96.9Very high94.8Very high1 Ų157 Ų571%0.00631%0.307CS..Hα-helixtrans-55.5-49.4-175.3177.10000111.8L73 Y77 L79 L82 V86 K87 L93 F94 L95L73-V91 HydrophobicContact CD2-CG2 3.98Å; L73-V91 HydrophobicContact CG-CG2 4.23Å; Y77-V91 HydrophobicContact CD1-CB 4.09Å; Y77-V91 HydrophobicContact CD1-CG1 3.61Å; Y77-V91 HydrophobicContact CD2-CG1 4.44Å; Y77-V91 HydrophobicContact CD2-CG2 4.38Å; Y77-V91 HydrophobicContact CE1-CB 3.85Å; Y77-V91 HydrophobicContact CE1-CG1 3.91Å; Y77-V91 HydrophobicContact CE1-CG2 4.26Å; Y77-V91 HydrophobicContact CE2-CG2 4.11Å; Y77-V91 HydrophobicContact CG-CG1 3.89Å; L79-V91 HydrophobicContact CD1-CG1 4.03Å; L82-V91 HydrophobicContact CD2-CG2 4.33Å; V86-V91 HydrophobicContact CG1-CG2 4.22Å; K87-V91 PolarHBondContact O-N 3.09Å; V91-L93 VanDerWaalsContact C-N 3.31Å; V91-L93 PolarHBondContact O-N 3.37Å; V91-F94 PolarHBondContact O-N 2.76Å; V91-L95 HydrophobicContact CG1-CD1 4.07Å; V91-L95 HydrophobicContact CG1-CG 4.36Å; V91-L95 VanDerWaalsContact O-CG 3.28Å; V91-L95 WeakPolarHBondContact O-CG 3.26Å; V91-L95 PolarHBondContact O-N 2.89Å
92D96.3Very high94.6Very high97 Ų9757.4 Ų57.452%0.51931%0.31SS..Hα-helixtrans-65.9-35.3-179.2-64.9-41.6000112.1E90 L95 N96E90-D92 PolarHBondContact O-N 3.18Å; D92-L95 PolarHBondContact O-N 3.41Å; D92-N96 WeakPolarHBondContact O-CB 3.39Å; D92-N96 PolarHBondContact O-N 2.97Å; D92-N96 PolarHBondContact O-ND2 2.97Å
93L96.2Very high94.5Very high103 Ų10360.1 Ų60.154%0.53933%0.325SS..Hα-helixtrans-65.5-44.3175.2-65.2173.3000111E90 V91 N96 S97 F193E90-L93 WeakPolarHBondContact O-CB 3.29Å; E90-L93 PolarHBondContact O-N 3.45Å; E90-L93 VanDerWaalsContact O-N 3.11Å; V91-L93 VanDerWaalsContact C-N 3.31Å; V91-L93 PolarHBondContact O-N 3.37Å; L93-N96 PolarHBondContact O-N 3.21Å; L93-S97 PolarHBondContact O-N 3.12Å; L93-F193 HydrophobicContact CB-CE2 4.01Å; L93-F193 HydrophobicContact CB-CZ 4.24Å
94F96.8Very high94.4Very high1 Ų160.2 Ų60.20%0.00433%0.325CS..Hα-helixtrans-60.2-47.7175.7172.2-101000110.9L82 P83 V86 E90 V91 N96 S97 L98 V170 F193 L221L82-F94 HydrophobicContact CD1-CD1 3.95Å; L82-F94 HydrophobicContact CD1-CE1 4.05Å; P83-F94 HydrophobicContact CG-CE1 3.99Å; P83-F94 HydrophobicContact CG-CE2 3.91Å; P83-F94 HydrophobicContact CG-CZ 3.48Å; P83-F94 VanDerWaalsContact CG-CZ 3.48Å; V86-F94 HydrophobicContact CG1-CB 3.98Å; V86-F94 HydrophobicContact CG1-CG 4.26Å; V86-F94 HydrophobicContact CG2-CB 4.24Å; V86-F94 HydrophobicContact CG2-CD1 4.22Å; V86-F94 HydrophobicContact CG2-CD2 3.73Å; V86-F94 HydrophobicContact CG2-CE2 4.13Å; V86-F94 HydrophobicContact CG2-CG 3.78Å; E90-F94 PolarHBondContact O-N 3.27Å; V91-F94 PolarHBondContact O-N 2.76Å; F94-N96 VanDerWaalsContact C-N 3.31Å; F94-N96 PolarHBondContact O-N 2.85Å; F94-S97 WeakPolarHBondContact O-CB 3.35Å; F94-S97 PolarHBondContact O-N 3.18Å; F94-S97 PolarHBondContact O-OG 3.48Å; F94-L98 HydrophobicContact CD1-CD1 4.36Å; F94-L98 HydrophobicContact CE1-CD1 3.66Å; F94-L98 HydrophobicContact CE1-CG 4.33Å; F94-L98 HydrophobicContact CE2-CD2 4.46Å; F94-L98 HydrophobicContact CZ-CD1 3.87Å; F94-L98 HydrophobicContact CZ-CD2 4.15Å; F94-L98 HydrophobicContact CZ-CG 4.22Å; F94-L98 PolarHBondContact O-N 2.93Å; F94-V170 HydrophobicContact CD2-CG1 4.17Å; F94-V170 HydrophobicContact CE2-CG1 4.21Å; F94-V170 HydrophobicContact CE2-CG2 4.26Å; F94-F193 VanDerWaalsContact CA-CE2 3.46Å; F94-F193 HydrophobicContact CB-CE1 4.44Å; F94-F193 HydrophobicContact CB-CE2 4.04Å; F94-F193 HydrophobicContact CB-CZ 3.95Å; F94-F193 HydrophobicContact CD2-CD1 4.47Å; F94-F193 HydrophobicContact CD2-CG 4.42Å; F94-L221 HydrophobicContact CD2-CD1 4.02Å; F94-L221 HydrophobicContact CE2-CD1 3.66Å; F94-L221 HydrophobicContact CE2-CD2 4.21Å
95L95.8Very high94.4Very high14 Ų1466.8 Ų66.87%0.07335%0.35CS..Hα-helixtrans-59.5-41.3177.8-67.2176.5000112L79 V91 D92 S97 L98 L103 P104L79-L95 HydrophobicContact CD1-CD1 4.22Å; L79-L95 HydrophobicContact CD1-CD2 4.09Å; L79-L95 HydrophobicContact CD2-CD1 4.08Å; L79-L95 HydrophobicContact CD2-CD2 4.16Å; V91-L95 HydrophobicContact CG1-CD1 4.07Å; V91-L95 HydrophobicContact CG1-CG 4.36Å; V91-L95 VanDerWaalsContact O-CG 3.28Å; V91-L95 WeakPolarHBondContact O-CG 3.26Å; V91-L95 PolarHBondContact O-N 2.89Å; D92-L95 PolarHBondContact O-N 3.41Å; L95-S97 PolarHBondContact O-N 3.29Å; L95-L98 PolarHBondContact O-N 3Å; L95-L103 HydrophobicContact CB-CD2 4.08Å; L95-L103 HydrophobicContact CD2-CD2 4.22Å; L95-L103 VanDerWaalsContact O-CD2 3.28Å; L95-L103 WeakPolarHBondContact O-CD2 3.34Å; L95-P104 HydrophobicContact CD2-CG 4Å
96N95Very high94.2Very high133 Ų13366.7 Ų66.771%0.71135%0.349SS*.Hα-helixtrans-67.1-18177.2-69.4-27.8000113.7D92 L93 F94D92-N96 WeakPolarHBondContact O-CB 3.39Å; D92-N96 PolarHBondContact O-N 2.97Å; D92-N96 PolarHBondContact O-ND2 2.97Å; L93-N96 PolarHBondContact O-N 3.21Å; F94-N96 VanDerWaalsContact C-N 3.31Å; F94-N96 PolarHBondContact O-N 2.85Å
97S94.2Very high94Very high48 Ų4874.5 Ų74.534%0.33639%0.385SS..Hα-helixtrans-86.9-11.5176.675.10000113.8L93 F94 L95 L221L93-S97 PolarHBondContact O-N 3.12Å; F94-S97 WeakPolarHBondContact O-CB 3.35Å; F94-S97 PolarHBondContact O-N 3.18Å; F94-S97 PolarHBondContact O-OG 3.48Å; L95-S97 PolarHBondContact O-N 3.29Å; S97-L221 WeakPolarHBondContact OG-CD1 3.37Å
98L93.1Very high93.8Very high17 Ų1774.3 Ų74.39%0.08939%0.393CS..SBendtrans-87.8148.2176.9-64.9177.4000111.3F94 L95 L103 L221F94-L98 HydrophobicContact CD1-CD1 4.36Å; F94-L98 HydrophobicContact CE1-CD1 3.66Å; F94-L98 HydrophobicContact CE1-CG 4.33Å; F94-L98 HydrophobicContact CE2-CD2 4.46Å; F94-L98 HydrophobicContact CZ-CD1 3.87Å; F94-L98 HydrophobicContact CZ-CD2 4.15Å; F94-L98 HydrophobicContact CZ-CG 4.22Å; F94-L98 PolarHBondContact O-N 2.93Å; L95-L98 PolarHBondContact O-N 3Å; L98-L103 HydrophobicContact CB-CD2 4.39Å; L98-L221 HydrophobicContact CD2-CB 4.27Å; L98-L221 HydrophobicContact CD2-CD1 3.79Å
99P90.5Very high93.6Very high32 Ų3269.8 Ų69.821%0.20838%0.375CS..  trans-56.4148.2165-21.332.1000111.3E101 E102 L103 N222P99-E101 PolarHBondContact O-N 3.38Å; P99-E101 VanDerWaalsContact O-N 3.15Å; P99-E102 HydrophobicContact CB-CB 4.43Å; P99-E102 HydrophobicContact CB-CG 4.29Å; P99-E102 HydrophobicContact CG-CG 4.29Å; P99-E102 PolarHBondContact O-N 2.63Å; P99-L103 PolarHBondContact O-N 3.35Å; P99-N222 WeakPolarHBondContact CD-OD1 3.29Å; P99-N222 WeakPolarHBondContact CG-ND2 3.25Å; P99-N222 WeakPolarHBondContact CG-OD1 3.36Å
100N88.9Confident93.4Very high135 Ų13565.2 Ų65.272%0.72235%0.345SS*.G310 helixtrans-56.2-34.7-178.9-74.1-30.2000112.7E102N100-E102 VanDerWaalsContact C-N 3.26Å; N100-E102 PolarHBondContact O-N 3.19Å
101E88.6Confident93Very high145 Ų14567.3 Ų67.368%0.67835%0.353SS*.G310 helixtrans-73.4-18.1179.7-52.780.2-166.700113.3P99P99-E101 PolarHBondContact O-N 3.38Å; P99-E101 VanDerWaalsContact O-N 3.15Å
102E90.7Very high92.7Very high41 Ų4170.3 Ų70.319%0.19237%0.368CS..G310 helixtrans-102.81.6-177.4-64-60.7147.800112.8P99 N100 P104 R116 Y232P99-E102 HydrophobicContact CB-CB 4.43Å; P99-E102 HydrophobicContact CB-CG 4.29Å; P99-E102 HydrophobicContact CG-CG 4.29Å; P99-E102 PolarHBondContact O-N 2.63Å; N100-E102 VanDerWaalsContact C-N 3.26Å; N100-E102 PolarHBondContact O-N 3.19Å; E102-P104 WeakPolarHBondContact O-CD 3.1Å; E102-R116 IonicContact OE1-CZ 3.41Å; E102-R116 IonicContact OE1-NH1 3.4Å; E102-R116 IonicContact OE1-NH2 3.61Å; E102-R116 PolarHBondContact OE1-NH2 2.83Å; E102-R116 IonicContact OE2-CZ 2.62Å; E102-R116 IonicContact OE2-NH1 2.8Å; E102-R116 PolarHBondContact OE2-NH1 3.42Å; E102-R116 IonicContact OE2-NH2 3.62Å; E102-R116 PolarHBondContact OE2-NH2 2.73Å; E102-Y232 VanDerWaalsContact CD-CE2 3.44Å; E102-Y232 HydrophobicContact CG-CD2 4.44Å; E102-Y232 HydrophobicContact CG-CE2 3.86Å; E102-Y232 WeakPolarHBondContact OE1-CD2 3.29Å; E102-Y232 WeakPolarHBondContact OE1-CE2 3.28Å
103L94.1Very high92.4Very high57 Ų5766.8 Ų66.830%0.29835%0.347SS..  trans-60.5121.6174.2-73.2173.8000109.8L95 L98 P99 R105 A109L95-L103 HydrophobicContact CB-CD2 4.08Å; L95-L103 HydrophobicContact CD2-CD2 4.22Å; L95-L103 VanDerWaalsContact O-CD2 3.28Å; L95-L103 WeakPolarHBondContact O-CD2 3.34Å; L98-L103 HydrophobicContact CB-CD2 4.39Å; P99-L103 PolarHBondContact O-N 3.35Å; L103-R105 PolarHBondContact O-N 2.86Å; L103-A109 WeakPolarHBondContact O-CB 3.45Å
104P94.8Very high92.1Very high5 Ų564.1 Ų64.13%0.03233%0.33CS..  trans-80.852.2-175.134.2-37.2000111.5L79 N80 W81 L95 E102L79-P104 CarbonylContact C-O 3.55Å; L79-P104 VanDerWaalsContact CA-O 3.24Å; L79-P104 WeakPolarHBondContact CA-O 3.17Å; L79-P104 HydrophobicContact CD2-CG 4.39Å; N80-P104 PolarHBondContact N-O 3.25Å; W81-P104 VanDerWaalsContact CD1-CB 3.4Å; W81-P104 HydrophobicContact CG-CB 4.33Å; L95-P104 HydrophobicContact CD2-CG 4Å; E102-P104 WeakPolarHBondContact O-CD 3.1Å
105R94Very high91.6Very high141 Ų14167 Ų6753%0.53234%0.343SS..  trans-132.4133.1-175.5-173.7178.2-70.6-146.30111.6Y77 L79 L103 A109Y77-R105 PolarHBondContact O-NH2 2.87Å; L79-R105 HydrophobicContact CD2-CB 4.1Å; L103-R105 PolarHBondContact O-N 2.86Å; R105-A109 WeakPolarHBondContact O-CB 3.49Å
106G92.7Very high91.4Very high38 Ų3868.4 Ų68.439%0.39235%0.348SS..Hα-helixtrans84.9173.5174.400000114N80 V108 A109 D110N80-G106 PolarHBondContact ND2-O 2.95Å; G106-V108 PolarHBondContact O-N 3.46Å; G106-A109 PolarHBondContact O-N 2.8Å; G106-D110 PolarHBondContact O-N 3.5Å
107E91.2Very high91.2Very high174 Ų17462.2 Ų62.281%0.81332%0.315SS*.Hα-helixtrans-66.3-36.3-168.6-62.8-178.2173.200113.5D110 Y111E107-D110 PolarHBondContact O-N 2.84Å; E107-Y111 WeakPolarHBondContact O-CB 3.47Å; E107-Y111 PolarHBondContact O-N 3.25Å
108V91Very high90.8Very high111 Ų11160.9 Ų60.967%0.67330%0.302SS*.Hα-helixtrans-66.8-47179.6178.40000110.8G106 D110 Y111 I112G106-V108 PolarHBondContact O-N 3.46Å; V108-D110 VanDerWaalsContact C-N 3.28Å; V108-D110 PolarHBondContact O-N 3.34Å; V108-Y111 PolarHBondContact O-N 2.76Å; V108-I112 HydrophobicContact CG1-CD1 4.1Å; V108-I112 WeakPolarHBondContact O-CG1 3.25Å; V108-I112 PolarHBondContact O-N 3.43Å
109A92.4Very high90.6Very high17 Ų1764.9 Ų64.914%0.1432%0.319CS..Hα-helixtrans-63.6-37176.700000111.4L103 R105 G106 I112 R113L103-A109 WeakPolarHBondContact O-CB 3.45Å; R105-A109 WeakPolarHBondContact O-CB 3.49Å; G106-A109 PolarHBondContact O-N 2.8Å; A109-I112 PolarHBondContact O-N 2.94Å; A109-R113 WeakPolarHBondContact O-CB 3.38Å; A109-R113 PolarHBondContact O-N 2.71Å
110D91.3Very high90.8Very high28 Ų2863.5 Ų63.515%0.1531%0.31CS..Hα-helixtrans-63.5-47175.8-176.664.9000111.3Y46 N80 G106 E107 V108 I112 R113 R114Y46-D110 WeakPolarHBondContact CE2-OD1 3.42Å; Y46-D110 PolarHBondContact OH-OD1 2.71Å; N80-D110 HydrophobicContact CB-CB 4.48Å; N80-D110 WeakPolarHBondContact ND2-CA 3.31Å; N80-D110 WeakPolarHBondContact ND2-CB 3.12Å; N80-D110 PolarHBondContact ND2-N 2.97Å; G106-D110 PolarHBondContact O-N 3.5Å; E107-D110 PolarHBondContact O-N 2.84Å; V108-D110 VanDerWaalsContact C-N 3.28Å; V108-D110 PolarHBondContact O-N 3.34Å; D110-I112 PolarHBondContact O-N 2.9Å; D110-R113 WeakPolarHBondContact O-CB 3.19Å; D110-R113 PolarHBondContact O-N 3.41Å; D110-R114 WeakPolarHBondContact O-CG 3.42Å; D110-R114 PolarHBondContact O-N 3.19Å; D110-R114 IonicContact OD2-CZ 3.63Å; D110-R114 IonicContact OD2-NE 3.61Å; D110-R114 PolarHBondContact OD2-NE 3.21Å; D110-R114 IonicContact OD2-NH2 3.55Å
111Y89.2Confident91Very high76 Ų7657.3 Ų57.330%0.29828%0.276SS..Hα-helixtrans-59.1-46.2176175.6-100.6000112.1D41 D43 E107 V108 R113 R114 Q115D41-Y111 PolarHBondContact OD1-OH 3.06Å; D43-Y111 HydrophobicContact CB-CD2 4.3Å; D43-Y111 HydrophobicContact CB-CE2 4.05Å; E107-Y111 WeakPolarHBondContact O-CB 3.47Å; E107-Y111 PolarHBondContact O-N 3.25Å; V108-Y111 PolarHBondContact O-N 2.76Å; Y111-R113 VanDerWaalsContact C-N 3.34Å; Y111-R113 PolarHBondContact O-N 3.04Å; Y111-R114 PolarHBondContact O-N 2.94Å; Y111-Q115 HydrophobicContact CD1-CG 4.44Å; Y111-Q115 HydrophobicContact CE1-CG 3.98Å; Y111-Q115 HydrophobicContact CE2-CG 4.23Å; Y111-Q115 WeakPolarHBondContact O-CG 3.21Å; Y111-Q115 PolarHBondContact O-N 3.33Å; Y111-Q115 PolarHBondContact OH-NE2 2.95Å
112I89.1Confident91.1Very high63 Ų6350.4 Ų50.432%0.32324%0.244SC..Hα-helixtrans-61.1-44176.5-67.4168000110.9V108 A109 D110 R114 Q115 R116V108-I112 HydrophobicContact CG1-CD1 4.1Å; V108-I112 WeakPolarHBondContact O-CG1 3.25Å; V108-I112 PolarHBondContact O-N 3.43Å; A109-I112 PolarHBondContact O-N 2.94Å; D110-I112 PolarHBondContact O-N 2.9Å; I112-R114 PolarHBondContact O-N 3.27Å; I112-Q115 PolarHBondContact O-N 3.37Å; I112-R116 WeakPolarHBondContact O-CG 3.46Å; I112-R116 PolarHBondContact O-N 3.48Å
113R91.7Very high90.8Very high24 Ų2450.6 Ų50.69%0.09125%0.246CC..Hα-helixtrans-58.9-46.3175.2177176.6175.5-1093.1111.2Y46 N80 W81 A109 D110 Y111 Q115 R116 L117 V234 D235Y46-R113 PolarHBondContact OH-NH1 3.49Å; N80-R113 PolarHBondContact O-NH1 2.88Å; W81-R113 VanDerWaalsContact CD1-CD 3.49Å; A109-R113 WeakPolarHBondContact O-CB 3.38Å; A109-R113 PolarHBondContact O-N 2.71Å; D110-R113 WeakPolarHBondContact O-CB 3.19Å; D110-R113 PolarHBondContact O-N 3.41Å; Y111-R113 VanDerWaalsContact C-N 3.34Å; Y111-R113 PolarHBondContact O-N 3.04Å; R113-Q115 VanDerWaalsContact C-N 3.32Å; R113-Q115 PolarHBondContact O-N 3.34Å; R113-R116 PolarHBondContact O-N 3.11Å; R113-R116 VanDerWaalsContact O-N 3.13Å; R113-L117 HydrophobicContact CG-CD1 4.2Å; R113-L117 HydrophobicContact CG-CG 4.38Å; R113-L117 PolarHBondContact O-N 2.89Å; R113-V234 HydrophobicContact CG-CG2 4.31Å; R113-D235 IonicContact CZ-OD1 2.71Å; R113-D235 IonicContact CZ-OD2 2.77Å; R113-D235 IonicContact NE-OD1 3.77Å; R113-D235 PolarHBondContact NE-OD1 2.92Å; R113-D235 IonicContact NE-OD2 2.7Å; R113-D235 PolarHBondContact NE-OD2 3.24Å; R113-D235 IonicContact NH2-OD1 3.18Å; R113-D235 IonicContact NH2-OD2 3.07Å; R113-D235 PolarHBondContact NH2-OD2 2.66Å
114R88.3Confident90.4Very high47 Ų4748 Ų4818%0.17723%0.233CC..Hα-helixtrans-62.1-38.1178.2-72.5-172.9-71.2128.96.9112.4D43 Y44 Y46 D110 Y111 I112 R118D43-R114 HydrophobicContact CB-CB 4.25Å; D43-R114 IonicContact OD1-NH1 3.58Å; D43-R114 IonicContact OD2-CZ 3.75Å; D43-R114 VanDerWaalsContact OD2-CZ 3.31Å; D43-R114 IonicContact OD2-NH1 3.6Å; D43-R114 PolarHBondContact OD2-NH1 3.36Å; D43-R114 IonicContact OD2-NH2 3.06Å; D43-R114 PolarHBondContact OD2-NH2 3.45Å; Y44-R114 WeakPolarHBondContact CB-O 3.18Å; Y44-R114 PolarHBondContact N-O 2.86Å; Y44-R114 VanDerWaalsContact O-CD 3.27Å; Y44-R114 WeakPolarHBondContact O-CD 3.38Å; Y46-R114 HydrophobicContact CE1-CG 4.34Å; Y46-R114 VanDerWaalsContact CE2-CD 3.47Å; Y46-R114 HydrophobicContact CE2-CG 3.94Å; D110-R114 WeakPolarHBondContact O-CG 3.42Å; D110-R114 PolarHBondContact O-N 3.19Å; D110-R114 IonicContact OD2-CZ 3.63Å; D110-R114 IonicContact OD2-NE 3.61Å; D110-R114 PolarHBondContact OD2-NE 3.21Å; D110-R114 IonicContact OD2-NH2 3.55Å; Y111-R114 PolarHBondContact O-N 2.94Å; I112-R114 PolarHBondContact O-N 3.27Å; R114-R118 WeakPolarHBondContact O-CB 3.3Å; R114-R118 PolarHBondContact O-N 3.37Å; R114-R118 VanDerWaalsContact O-N 3.09Å
115Q87Confident90.3Very high60 Ų6048 Ų4828%0.2823%0.232SC..Hα-helixtrans-63.3-43.8172.1-71.5-63.1-23.100111.9I42 Y111 I112 R113 R118 K119I42-Q115 PolarHBondContact O-NE2 2.78Å; I42-Q115 PolarHBondContact O-OE1 2.99Å; Y111-Q115 HydrophobicContact CD1-CG 4.44Å; Y111-Q115 HydrophobicContact CE1-CG 3.98Å; Y111-Q115 HydrophobicContact CE2-CG 4.23Å; Y111-Q115 WeakPolarHBondContact O-CG 3.21Å; Y111-Q115 PolarHBondContact O-N 3.33Å; Y111-Q115 PolarHBondContact OH-NE2 2.95Å; I112-Q115 PolarHBondContact O-N 3.37Å; R113-Q115 VanDerWaalsContact C-N 3.32Å; R113-Q115 PolarHBondContact O-N 3.34Å; Q115-R118 PolarHBondContact O-N 3.48Å; Q115-K119 WeakPolarHBondContact O-CB 3.39Å; Q115-K119 PolarHBondContact O-N 3.29Å
116R90.8Very high90.2Very high44 Ų4441.4 Ų41.417%0.16621%0.208CC..Hα-helixtrans-66.6-43.3177.2-71.1-178.4-176.81604.3112.5E102 I112 R113 R118 K119 Q120 V234E102-R116 IonicContact OE1-CZ 3.41Å; E102-R116 IonicContact OE1-NH1 3.4Å; E102-R116 IonicContact OE1-NH2 3.61Å; E102-R116 PolarHBondContact OE1-NH2 2.83Å; E102-R116 IonicContact OE2-CZ 2.62Å; E102-R116 IonicContact OE2-NH1 2.8Å; E102-R116 PolarHBondContact OE2-NH1 3.42Å; E102-R116 IonicContact OE2-NH2 3.62Å; E102-R116 PolarHBondContact OE2-NH2 2.73Å; I112-R116 WeakPolarHBondContact O-CG 3.46Å; I112-R116 PolarHBondContact O-N 3.48Å; R113-R116 PolarHBondContact O-N 3.11Å; R113-R116 VanDerWaalsContact O-N 3.13Å; R116-R118 VanDerWaalsContact C-N 3.33Å; R116-R118 PolarHBondContact O-N 3.06Å; R116-K119 PolarHBondContact O-N 3.48Å; R116-Q120 WeakPolarHBondContact O-CB 3.49Å; R116-Q120 WeakPolarHBondContact O-CG 3.37Å; R116-Q120 PolarHBondContact O-N 3.12Å; R116-V234 HydrophobicContact CB-CB 3.99Å; R116-V234 HydrophobicContact CB-CG2 3.87Å
117L91.3Very high90.1Very high3 Ų341.7 Ų41.72%0.01620%0.201CC..Hα-helixtrans-54.6-51.5174.5-77.8172.4000110.1Y44 I51 R113 K119 Q120 I121 V234Y44-L117 HydrophobicContact CD1-CD1 4.12Å; Y44-L117 HydrophobicContact CD2-CB 4.28Å; Y44-L117 HydrophobicContact CE1-CD1 4.26Å; Y44-L117 HydrophobicContact CG-CB 4.17Å; I51-L117 HydrophobicContact CD1-CD2 4.15Å; I51-L117 HydrophobicContact CG1-CD2 4.38Å; R113-L117 HydrophobicContact CG-CD1 4.2Å; R113-L117 HydrophobicContact CG-CG 4.38Å; R113-L117 PolarHBondContact O-N 2.89Å; L117-K119 VanDerWaalsContact C-N 3.33Å; L117-K119 PolarHBondContact O-N 3.24Å; L117-Q120 PolarHBondContact O-N 2.98Å; L117-I121 HydrophobicContact CD2-CD1 4.16Å; L117-I121 CarbonylContact O-C 3.54Å; L117-I121 WeakPolarHBondContact O-CA 3.31Å; L117-I121 PolarHBondContact O-N 3.25Å; L117-V234 HydrophobicContact CD2-CB 4.46Å; L117-V234 HydrophobicContact CD2-CG1 3.93Å; L117-V234 HydrophobicContact CD2-CG2 3.67Å; L117-V234 HydrophobicContact CG-CG2 3.73Å
118R86.3Confident90.1Very high20 Ų2033.6 Ų33.68%0.07516%0.163CC..Hα-helixtrans-60.6-39.8-179.2-161.9152.8-167160.5-8.6113.6M1 D6 Y37 I42 D43 R114 Q115 R116M1-R118 PolarHBondContact O-NH2 3Å; D6-R118 VanDerWaalsContact CG-NH2 3.29Å; D6-R118 IonicContact OD1-CZ 3.46Å; D6-R118 IonicContact OD1-NH1 3.43Å; D6-R118 PolarHBondContact OD1-NH1 3.19Å; D6-R118 IonicContact OD1-NH2 3.61Å; D6-R118 PolarHBondContact OD1-NH2 3.19Å; D6-R118 IonicContact OD2-CZ 3.1Å; D6-R118 IonicContact OD2-NH1 3.53Å; D6-R118 IonicContact OD2-NH2 3.27Å; D6-R118 PolarHBondContact OD2-NH2 2.84Å; Y37-R118 WeakPolarHBondContact OH-CD 3.21Å; Y37-R118 PolarHBondContact OH-NE 3.18Å; Y37-R118 PolarHBondContact OH-NH2 3.25Å; I42-R118 VanDerWaalsContact CG2-NH1 3.29Å; D43-R118 PolarHBondContact O-NH1 3.07Å; R114-R118 WeakPolarHBondContact O-CB 3.3Å; R114-R118 PolarHBondContact O-N 3.37Å; R114-R118 VanDerWaalsContact O-N 3.09Å; Q115-R118 PolarHBondContact O-N 3.48Å; R116-R118 VanDerWaalsContact C-N 3.33Å; R116-R118 PolarHBondContact O-N 3.06Å
119K89.4Confident90.2Very high102 Ų10228.6 Ų28.644%0.44313%0.133SC..Hα-helixtrans-77.2-39.9179.8-177.2-178.9176.7-175.60112.6Q115 R116 L117 E231 R249Q115-K119 WeakPolarHBondContact O-CB 3.39Å; Q115-K119 PolarHBondContact O-N 3.29Å; R116-K119 PolarHBondContact O-N 3.48Å; L117-K119 VanDerWaalsContact C-N 3.33Å; L117-K119 PolarHBondContact O-N 3.24Å; K119-E231 IonicContact NZ-OE1 3.96Å; K119-R249 WeakPolarHBondContact O-CB 3.42Å; K119-R249 WeakPolarHBondContact O-CD 3.12Å
120Q94.8Very high90Very high3 Ų330.5 Ų30.51%0.01414%0.143CC..Hα-helixtrans-93.4-27.1-170.2-68.9-171.331.300113.4R116 L117 Y232 V234 C247 L248 R249R116-Q120 WeakPolarHBondContact O-CB 3.49Å; R116-Q120 WeakPolarHBondContact O-CG 3.37Å; R116-Q120 PolarHBondContact O-N 3.12Å; L117-Q120 PolarHBondContact O-N 2.98Å; Q120-Y232 PolarHBondContact NE2-O 3.42Å; Q120-Y232 PolarHBondContact OE1-O 2.92Å; Q120-V234 HydrophobicContact CB-CG1 3.85Å; Q120-C247 HydrophobicContact CB-CB 3.75Å; Q120-C247 HydrophobicContact CG-CB 3.83Å; Q120-L248 WeakPolarHBondContact O-CB 3.29Å; Q120-L248 PolarHBondContact O-N 3.44Å; Q120-L248 VanDerWaalsContact O-N 3.12Å; Q120-R249 PolarHBondContact O-N 2.97Å
121I93.4Very high89.7Confident4 Ų430 Ų302%0.02114%0.141CC..SBendtrans-126.275.4178.7-52.6177.6000107.9I51 L55 L117 L123 C126 V234 I237 L248I51-I121 HydrophobicContact CD1-CB 4.49Å; I51-I121 HydrophobicContact CD1-CD1 4Å; I51-I121 HydrophobicContact CD1-CG2 3.99Å; I51-I121 HydrophobicContact CG1-CD1 3.8Å; L55-I121 HydrophobicContact CD2-CG2 4.04Å; L117-I121 HydrophobicContact CD2-CD1 4.16Å; L117-I121 CarbonylContact O-C 3.54Å; L117-I121 WeakPolarHBondContact O-CA 3.31Å; L117-I121 PolarHBondContact O-N 3.25Å; I121-L123 PolarHBondContact O-N 2.73Å; I121-C126 VanDerWaalsContact CG2-SG 3.51Å; I121-V234 HydrophobicContact CD1-CG1 3.87Å; I121-V234 HydrophobicContact CG1-CG1 4.12Å; I121-I237 HydrophobicContact CD1-CB 4.21Å; I121-I237 HydrophobicContact CD1-CD1 3.78Å; I121-I237 HydrophobicContact CD1-CG2 4.05Å; I121-L248 HydrophobicContact CG1-CD1 4.09Å; I121-L248 HydrophobicContact CG1-CG 4.31Å; I121-L248 HydrophobicContact CG2-CD1 4.07Å
122P89Confident89.7Confident1 Ų127 Ų271%0.00613%0.13CC..  trans-61.4128.5178.3-22.836.2000110.2M1 Q124 D125 C126 R249M1-P122 HydrophobicContact CE-CB 4.03Å; P122-Q124 PolarHBondContact O-N 2.86Å; P122-D125 HydrophobicContact CB-CB 4.19Å; P122-D125 WeakPolarHBondContact CG-OD2 3.44Å; P122-D125 WeakPolarHBondContact O-CA 3.37Å; P122-D125 WeakPolarHBondContact O-CB 3.27Å; P122-D125 PolarHBondContact O-N 2.8Å; P122-C126 PolarHBondContact O-N 2.96Å; P122-R249 HydrophobicContact CG-CB 3.79Å; P122-R249 HydrophobicContact CG-CG 3.92Å
123L84.8Confident89.5Confident44 Ų4428.6 Ų28.623%0.2314%0.136CC..Hα-helixtrans-56-36.5-178-75.2171.3000112.8Y3 Y44 E54 I121 D125 C126Y3-L123 HydrophobicContact CE2-CD1 3.55Å; Y3-L123 WeakPolarHBondContact OH-CB 3.49Å; Y3-L123 VanDerWaalsContact OH-CD1 3.3Å; Y3-L123 WeakPolarHBondContact OH-CD1 3.46Å; Y44-L123 HydrophobicContact CE2-CD1 4.48Å; Y44-L123 HydrophobicContact CE2-CD2 3.99Å; Y44-L123 HydrophobicContact CE2-CG 4.33Å; E54-L123 VanDerWaalsContact OE2-CD2 3.26Å; E54-L123 WeakPolarHBondContact OE2-CD2 3.21Å; I121-L123 PolarHBondContact O-N 2.73Å; L123-D125 PolarHBondContact O-N 3.3Å; L123-C126 WeakPolarHBondContact O-CB 3.19Å; L123-C126 PolarHBondContact O-N 3.12Å; L123-C126 VanDerWaalsContact O-N 3.16Å
124Q85.9Confident89Confident3 Ų332.9 Ų32.91%0.01416%0.157CC..Hα-helixtrans-71.1-17.917675-79.53.200114P122 P128 T131 D263P122-Q124 PolarHBondContact O-N 2.86Å; Q124-P128 WeakPolarHBondContact O-CA 3.26Å; Q124-T131 HydrophobicContact CB-CG2 3.75Å; Q124-T131 PolarHBondContact O-OG1 3.49Å; Q124-D263 PolarHBondContact NE2-O 2.87Å
125D92.6Very high88.4Confident4 Ų434.2 Ų34.22%0.02117%0.167CC..Hα-helixtrans-85.9-23.8172.3-60.4-3.7000110.8P122 L123 P128 R160 R258P122-D125 HydrophobicContact CB-CB 4.19Å; P122-D125 WeakPolarHBondContact CG-OD2 3.44Å; P122-D125 WeakPolarHBondContact O-CA 3.37Å; P122-D125 WeakPolarHBondContact O-CB 3.27Å; P122-D125 PolarHBondContact O-N 2.8Å; L123-D125 PolarHBondContact O-N 3.3Å; D125-P128 WeakPolarHBondContact O-CD 3.33Å; D125-R160 PolarHBondContact O-NH1 2.86Å; D125-R258 IonicContact OD1-CZ 3.75Å; D125-R258 IonicContact OD1-NH1 3.24Å; D125-R258 PolarHBondContact OD1-NH1 2.52Å; D125-R258 IonicContact OD1-NH2 2.66Å; D125-R258 PolarHBondContact OD1-NH2 2.88Å; D125-R258 IonicContact OD2-CZ 2.89Å; D125-R258 IonicContact OD2-NH1 3.8Å; D125-R258 PolarHBondContact OD2-NH1 2.9Å; D125-R258 IonicContact OD2-NH2 3.69Å; D125-R258 PolarHBondContact OD2-NH2 2.84Å
126C91.4Very high87.7Confident4 Ų435.2 Ų35.23%0.02717%0.169CC..Hα-helixtrans-59.5-49.4179.5-65.40000111.3E54 L55 I121 P122 L123 R160E54-C126 WeakPolarHBondContact O-CB 3.46Å; L55-C126 HydrophobicContact CD2-CB 4.25Å; I121-C126 VanDerWaalsContact CG2-SG 3.51Å; P122-C126 PolarHBondContact O-N 2.96Å; L123-C126 WeakPolarHBondContact O-CB 3.19Å; L123-C126 PolarHBondContact O-N 3.12Å; L123-C126 VanDerWaalsContact O-N 3.16Å; C126-R160 PolarHBondContact O-NH2 3.48Å
127N90.4Very high86.6Confident44 Ų4439 Ų3924%0.23519%0.192CC..SBendtrans-134.478.9174.7-164.8-14.1000111.2A129 V130 T131N127-A129 VanDerWaalsContact C-N 3.3Å; N127-A129 PolarHBondContact O-N 2.69Å; N127-V130 HydrophobicContact CB-CB 4.41Å; N127-V130 HydrophobicContact CB-CG2 4.44Å; N127-V130 VanDerWaalsContact CG-CG2 3.48Å; N127-V130 VanDerWaalsContact ND2-CG2 3.28Å; N127-V130 WeakPolarHBondContact ND2-CG2 3.42Å; N127-V130 PolarHBondContact O-N 3.3Å; N127-T131 PolarHBondContact O-N 3.22Å
128P92.7Very high85.1Confident3 Ų346.9 Ų46.92%0.01923%0.229CC..Hα-helixtrans-65.2-33.8-170.424-31.1000112.6Q124 D125 V130 T131 I132 A153 F156 F267Q124-P128 WeakPolarHBondContact O-CA 3.26Å; D125-P128 WeakPolarHBondContact O-CD 3.33Å; P128-V130 PolarHBondContact O-N 2.88Å; P128-T131 WeakPolarHBondContact CA-OG1 3.17Å; P128-T131 PolarHBondContact O-N 3.18Å; P128-T131 PolarHBondContact O-OG1 3.09Å; P128-I132 WeakPolarHBondContact O-CD1 3.35Å; P128-I132 WeakPolarHBondContact O-CG1 3.29Å; P128-I132 PolarHBondContact O-N 3.41Å; P128-A153 HydrophobicContact CB-CB 4.05Å; P128-A153 HydrophobicContact CG-CB 4.01Å; P128-F156 HydrophobicContact CG-CD1 4.2Å; P128-F267 HydrophobicContact CB-CE2 3.65Å; P128-F267 HydrophobicContact CB-CZ 3.99Å; P128-F267 HydrophobicContact CG-CE2 4.26Å; P128-F267 HydrophobicContact CG-CZ 4.08Å
129A92.2Very high84.1Confident6 Ų648 Ų485%0.0524%0.24CC..Hα-helixtrans-61-44.9178.400000112N127 T131 I132 E133 L150 A153 N154N127-A129 VanDerWaalsContact C-N 3.3Å; N127-A129 PolarHBondContact O-N 2.69Å; A129-T131 VanDerWaalsContact C-N 3.34Å; A129-T131 PolarHBondContact O-N 2.77Å; A129-I132 PolarHBondContact O-N 2.77Å; A129-E133 WeakPolarHBondContact O-CB 3.14Å; A129-E133 PolarHBondContact O-N 2.94Å; A129-L150 HydrophobicContact CB-CD2 4.19Å; A129-L150 WeakPolarHBondContact O-CD2 3.33Å; A129-A153 HydrophobicContact CB-CB 4.03Å; A129-N154 WeakPolarHBondContact CB-ND2 2.94Å
130V88.3Confident82.6Confident57 Ų5753.1 Ų53.135%0.34526%0.262SS..Hα-helixtrans-61.5-44.6176.6172.50000110.6N127 P128 I132 E133 E134N127-V130 HydrophobicContact CB-CB 4.41Å; N127-V130 HydrophobicContact CB-CG2 4.44Å; N127-V130 VanDerWaalsContact CG-CG2 3.48Å; N127-V130 VanDerWaalsContact ND2-CG2 3.28Å; N127-V130 WeakPolarHBondContact ND2-CG2 3.42Å; N127-V130 PolarHBondContact O-N 3.3Å; P128-V130 PolarHBondContact O-N 2.88Å; V130-I132 PolarHBondContact O-N 2.78Å; V130-E133 PolarHBondContact O-N 3.24Å; V130-E134 HydrophobicContact CG1-CG 4.46Å; V130-E134 WeakPolarHBondContact O-CG 3.27Å; V130-E134 PolarHBondContact O-N 2.77Å
131T85Confident81.1Confident17 Ų1759 Ų5910%0.10429%0.294CS..Hα-helixtrans-67.4-34.718061.50000113.7Q124 N127 P128 A129 L135Q124-T131 HydrophobicContact CB-CG2 3.75Å; Q124-T131 PolarHBondContact O-OG1 3.49Å; N127-T131 PolarHBondContact O-N 3.22Å; P128-T131 WeakPolarHBondContact CA-OG1 3.17Å; P128-T131 PolarHBondContact O-N 3.18Å; P128-T131 PolarHBondContact O-OG1 3.09Å; A129-T131 VanDerWaalsContact C-N 3.34Å; A129-T131 PolarHBondContact O-N 2.77Å; T131-L135 VanDerWaalsContact O-CG 3.26Å; T131-L135 WeakPolarHBondContact O-CG 3.37Å; T131-L135 PolarHBondContact O-N 2.87Å; T131-L135 VanDerWaalsContact O-N 3.08Å
132I88.5Confident79.8Confident14 Ų1464.3 Ų64.37%0.07233%0.331CS..Hα-helixtrans-62.9-48.6173.2-70164.1000109.1P128 A129 V130 E134 L135 W136 L146 L150 A153 F267P128-I132 WeakPolarHBondContact O-CD1 3.35Å; P128-I132 WeakPolarHBondContact O-CG1 3.29Å; P128-I132 PolarHBondContact O-N 3.41Å; A129-I132 PolarHBondContact O-N 2.77Å; V130-I132 PolarHBondContact O-N 2.78Å; I132-E134 PolarHBondContact O-N 3.44Å; I132-L135 PolarHBondContact O-N 3.34Å; I132-W136 PolarHBondContact O-N 3.17Å; I132-L146 HydrophobicContact CG2-CD1 3.76Å; I132-L150 HydrophobicContact CB-CD2 3.93Å; I132-L150 HydrophobicContact CG2-CD2 3.74Å; I132-L150 HydrophobicContact CG2-CG 4.42Å; I132-A153 HydrophobicContact CD1-CB 3.62Å; I132-F267 HydrophobicContact CD1-CB 4.37Å; I132-F267 HydrophobicContact CD1-CD2 3.61Å; I132-F267 HydrophobicContact CD1-CE2 4.26Å; I132-F267 HydrophobicContact CD1-CG 4.22Å
133E85.4Confident79.1Confident97 Ų9765.6 Ų65.645%0.45334%0.338SS..Hα-helixtrans-59.8-43.7179.8-162.7171.2-147.200112.1A129 V130 L135 W136 N137 L150A129-E133 WeakPolarHBondContact O-CB 3.14Å; A129-E133 PolarHBondContact O-N 2.94Å; V130-E133 PolarHBondContact O-N 3.24Å; E133-L135 PolarHBondContact O-N 2.84Å; E133-W136 PolarHBondContact O-N 3.41Å; E133-N137 WeakPolarHBondContact O-CB 3.4Å; E133-N137 PolarHBondContact O-N 3.13Å; E133-N137 PolarHBondContact O-ND2 3.35Å; E133-L150 HydrophobicContact CB-CD2 4.17Å
134E80.6Confident78.6Confident114 Ų11469.8 Ų69.853%0.53337%0.368SS..Hα-helixtrans-59.9-43.7174.5-73.5176.7174.700112.7V130 I132 H138V130-E134 HydrophobicContact CG1-CG 4.46Å; V130-E134 WeakPolarHBondContact O-CG 3.27Å; V130-E134 PolarHBondContact O-N 2.77Å; I132-E134 PolarHBondContact O-N 3.44Å; E134-H138 PolarHBondContact O-CD2 3.45Å
135L76.2Confident78.6Confident74 Ų7472.3 Ų72.339%0.38738%0.381SS..Hα-helixtrans-63.9-41.6178.5-72.9170.1000112.1T131 I132 E133 H138 S139T131-L135 VanDerWaalsContact O-CG 3.26Å; T131-L135 WeakPolarHBondContact O-CG 3.37Å; T131-L135 PolarHBondContact O-N 2.87Å; T131-L135 VanDerWaalsContact O-N 3.08Å; I132-L135 PolarHBondContact O-N 3.34Å; E133-L135 PolarHBondContact O-N 2.84Å; L135-H138 PolarHBondContact O-N 2.95Å; L135-S139 PolarHBondContact O-N 2.93Å
136W72.1Confident78.4Confident81 Ų8174.3 Ų74.331%0.30739%0.392SS..Hα-helixtrans-76.4-29.9-178.8-72.9108.3000113.2I132 E133 H138 S139 N143 L146I132-W136 PolarHBondContact O-N 3.17Å; E133-W136 PolarHBondContact O-N 3.41Å; W136-H138 PolarHBondContact O-N 3.31Å; W136-S139 WeakPolarHBondContact O-CB 3.43Å; W136-S139 PolarHBondContact O-N 3.36Å; W136-N143 HydrophobicContact CD2-CB 3.81Å; W136-N143 HydrophobicContact CE3-CB 3.65Å; W136-N143 HydrophobicContact CH2-CB 3.54Å; W136-N143 HydrophobicContact CZ2-CB 3.66Å; W136-N143 WeakPolarHBondContact CZ2-ND2 3.18Å; W136-N143 HydrophobicContact CZ3-CB 3.53Å; W136-L146 HydrophobicContact CB-CD1 4.17Å; W136-L146 HydrophobicContact CB-CD2 4.15Å; W136-L146 HydrophobicContact CG-CD1 3.73Å; W136-L146 HydrophobicContact CG-CD2 4.43Å
137N67.5Low78.3Confident123 Ų12381.2 Ų81.266%0.65842%0.423SS*.Hα-helixtrans-61.5-23171.4-75.3-27.4000112.8E133E133-N137 WeakPolarHBondContact O-CB 3.4Å; E133-N137 PolarHBondContact O-N 3.13Å; E133-N137 PolarHBondContact O-ND2 3.35Å
138H61Low78.4Confident169 Ų16980.5 Ų80.578%0.78242%0.42SS*.THydrogen-bonded Turntrans-95.8-7174.6-67-55.5000114E134 L135 W136E134-H138 PolarHBondContact O-CD2 3.45Å; L135-H138 PolarHBondContact O-N 2.95Å; W136-H138 PolarHBondContact O-N 3.31Å
139S65.3Low78.4Confident45 Ų4580.9 Ų80.932%0.31542%0.421SS..  trans-81.1135.9173.1179.20000110.2L135 W136 D141L135-S139 PolarHBondContact O-N 2.93Å; W136-S139 WeakPolarHBondContact O-CB 3.43Å; W136-S139 PolarHBondContact O-N 3.36Å; S139-D141 PolarHBondContact O-N 3.15Å; S139-D141 PolarHBondContact OG-N 2.82Å; S139-D141 VanDerWaalsContact OG-N 3.14Å; S139-D141 PolarHBondContact OG-O 2.96Å; S139-D141 VanDerWaalsContact OG-O 3.08Å
140K57.1Low78.5Confident208 Ų20882 Ų8290%0.90443%0.426SS*.SBendtrans-73.9-18.3170.8-72.4-175.1178.3179.50112.5
141D64Low78.9Confident127 Ų12784.6 Ų84.668%0.67943%0.43SS*.SBendtrans-101.3131.7-174.5-60.4-34.9000110.3S139 N143S139-D141 PolarHBondContact O-N 3.15Å; S139-D141 PolarHBondContact OG-N 2.82Å; S139-D141 VanDerWaalsContact OG-N 3.14Å; S139-D141 PolarHBondContact OG-O 2.96Å; S139-D141 VanDerWaalsContact OG-O 3.08Å; D141-N143 PolarHBondContact O-N 2.91Å
142S65.7Low79.4Confident115 Ų11585.5 Ų85.580%0.80443%0.433SS*.  trans-71.6122.1174.656.80000110.4P144S142-P144 VanDerWaalsContact O-CD 3.29Å; S142-P144 WeakPolarHBondContact O-CD 3.49Å
143N73.9Confident79.7Confident28 Ų2884.8 Ų84.815%0.1543%0.429CS..  trans-79.1112.2168.2-177.7-1.4000109.6W136 D141 N145 L146 E149W136-N143 HydrophobicContact CD2-CB 3.81Å; W136-N143 HydrophobicContact CE3-CB 3.65Å; W136-N143 HydrophobicContact CH2-CB 3.54Å; W136-N143 HydrophobicContact CZ2-CB 3.66Å; W136-N143 WeakPolarHBondContact CZ2-ND2 3.18Å; W136-N143 HydrophobicContact CZ3-CB 3.53Å; D141-N143 PolarHBondContact O-N 2.91Å; N143-N145 PolarHBondContact O-N 3.23Å; N143-N145 VanDerWaalsContact O-N 3.11Å; N143-N145 PolarHBondContact OD1-N 2.99Å; N143-L146 HydrophobicContact CB-CB 4.1Å; N143-L146 WeakPolarHBondContact O-CB 3.5Å; N143-L146 PolarHBondContact O-N 3.06Å; N143-E149 VanDerWaalsContact ND2-CD 3.32Å; N143-E149 PolarHBondContact ND2-OE1 3.08Å; N143-E149 PolarHBondContact ND2-OE2 2.85Å
144P75.8Confident80.2Confident132 Ų13283.1 Ų83.186%0.85742%0.424SS*.THydrogen-bonded Turntrans-63.6-17.6178.928-35.2000112.9S142S142-P144 VanDerWaalsContact O-CD 3.29Å; S142-P144 WeakPolarHBondContact O-CD 3.49Å
145N84.9Confident81Confident57 Ų5784.6 Ų84.631%0.30542%0.424SS..THydrogen-bonded Turntrans-107.410.5-177.6-137.9-1.7000113.8N143 E147 N148 E149N143-N145 PolarHBondContact O-N 3.23Å; N143-N145 VanDerWaalsContact O-N 3.11Å; N143-N145 PolarHBondContact OD1-N 2.99Å; N145-E147 VanDerWaalsContact C-N 3.31Å; N145-E147 PolarHBondContact O-N 3.14Å; N145-N148 PolarHBondContact O-N 3.15Å; N145-N148 VanDerWaalsContact O-N 3.09Å; N145-N148 WeakPolarHBondContact OD1-CB 3.45Å; N145-E149 PolarHBondContact O-N 3.25Å
146L88Confident81.9Confident45 Ų4581.7 Ų81.724%0.23641%0.408CS..Hα-helixtrans-53.7-45.7-175.9-17855.5000112.8I132 W136 N143 N148 E149 L150I132-L146 HydrophobicContact CG2-CD1 3.76Å; W136-L146 HydrophobicContact CB-CD1 4.17Å; W136-L146 HydrophobicContact CB-CD2 4.15Å; W136-L146 HydrophobicContact CG-CD1 3.73Å; W136-L146 HydrophobicContact CG-CD2 4.43Å; N143-L146 HydrophobicContact CB-CB 4.1Å; N143-L146 WeakPolarHBondContact O-CB 3.5Å; N143-L146 PolarHBondContact O-N 3.06Å; L146-N148 VanDerWaalsContact C-N 3.28Å; L146-N148 PolarHBondContact O-N 3.26Å; L146-E149 PolarHBondContact O-N 2.78Å; L146-L150 HydrophobicContact CD1-CD1 4.21Å; L146-L150 HydrophobicContact CD1-CD2 4.47Å; L146-L150 HydrophobicContact CD1-CG 4.06Å; L146-L150 HydrophobicContact CG-CD1 4.01Å; L146-L150 HydrophobicContact CG-CG 4.3Å; L146-L150 VanDerWaalsContact O-CG 3.3Å; L146-L150 WeakPolarHBondContact O-CG 3.29Å; L146-L150 PolarHBondContact O-N 3.46Å
147E89.9Confident83.1Confident149 Ų14978.4 Ų78.470%0.69640%0.396SS*.Hα-helixtrans-63.1-35.1-178-171.3-178.716900112.3N145 R151N145-E147 VanDerWaalsContact C-N 3.31Å; N145-E147 PolarHBondContact O-N 3.14Å; E147-R151 WeakPolarHBondContact O-CB 3.33Å; E147-R151 PolarHBondContact O-N 3.15Å; E147-R151 VanDerWaalsContact O-N 3.14Å
148N92.2Very high84.4Confident30 Ų3076.7 Ų76.716%0.1639%0.387CS..Hα-helixtrans-71.2-43.9176-165.250.1000110.8N145 L146 L150 R151 E152 E269N145-N148 PolarHBondContact O-N 3.15Å; N145-N148 VanDerWaalsContact O-N 3.09Å; N145-N148 WeakPolarHBondContact OD1-CB 3.45Å; L146-N148 VanDerWaalsContact C-N 3.28Å; L146-N148 PolarHBondContact O-N 3.26Å; N148-L150 PolarHBondContact O-N 3Å; N148-R151 WeakPolarHBondContact O-CB 3.33Å; N148-R151 PolarHBondContact O-N 3.16Å; N148-E152 PolarHBondContact O-N 3.13Å; N148-E269 PolarHBondContact ND2-OE1 2.78Å
149E93.5Very high86Confident10 Ų1073.8 Ų73.85%0.04737%0.372CS..Hα-helixtrans-59.4-45176.5-70-179.2-160.400111.8N143 N145 L146 R151 E152 A153 F267 S268N143-E149 VanDerWaalsContact ND2-CD 3.32Å; N143-E149 PolarHBondContact ND2-OE1 3.08Å; N143-E149 PolarHBondContact ND2-OE2 2.85Å; N145-E149 PolarHBondContact O-N 3.25Å; L146-E149 PolarHBondContact O-N 2.78Å; E149-R151 VanDerWaalsContact C-N 3.31Å; E149-R151 PolarHBondContact O-N 3.27Å; E149-E152 PolarHBondContact O-N 2.87Å; E149-A153 VanDerWaalsContact O-CB 3.28Å; E149-A153 WeakPolarHBondContact O-CB 3.36Å; E149-A153 PolarHBondContact O-N 2.82Å; E149-F267 HydrophobicContact CB-CB 4.26Å; E149-F267 HydrophobicContact CG-CB 4.47Å; E149-S268 WeakPolarHBondContact OE1-CB 3.48Å; E149-S268 PolarHBondContact OE1-OG 2.82Å
150L94.4Very high87.4Confident30 Ų3071.7 Ų71.716%0.15736%0.358CS..Hα-helixtrans-62.4-37.7176.3-68.8176.6000112.2A129 I132 E133 L146 N148 N154A129-L150 HydrophobicContact CB-CD2 4.19Å; A129-L150 WeakPolarHBondContact O-CD2 3.33Å; I132-L150 HydrophobicContact CB-CD2 3.93Å; I132-L150 HydrophobicContact CG2-CD2 3.74Å; I132-L150 HydrophobicContact CG2-CG 4.42Å; E133-L150 HydrophobicContact CB-CD2 4.17Å; L146-L150 HydrophobicContact CD1-CD1 4.21Å; L146-L150 HydrophobicContact CD1-CD2 4.47Å; L146-L150 HydrophobicContact CD1-CG 4.06Å; L146-L150 HydrophobicContact CG-CD1 4.01Å; L146-L150 HydrophobicContact CG-CG 4.3Å; L146-L150 VanDerWaalsContact O-CG 3.3Å; L146-L150 WeakPolarHBondContact O-CG 3.29Å; L146-L150 PolarHBondContact O-N 3.46Å; N148-L150 PolarHBondContact O-N 3Å; L150-N154 WeakPolarHBondContact O-CB 3.35Å; L150-N154 PolarHBondContact O-N 2.94Å; L150-N154 PolarHBondContact O-ND2 2.8Å
151R95.1Very high89.2Confident112 Ų11261.9 Ų61.942%0.42332%0.315SS..Hα-helixtrans-66.7-45.5177.4-171.5-168.7-43.6178.66111.6E147 N148 E149 N154 R155E147-R151 WeakPolarHBondContact O-CB 3.33Å; E147-R151 PolarHBondContact O-N 3.15Å; E147-R151 VanDerWaalsContact O-N 3.14Å; N148-R151 WeakPolarHBondContact O-CB 3.33Å; N148-R151 PolarHBondContact O-N 3.16Å; E149-R151 VanDerWaalsContact C-N 3.31Å; E149-R151 PolarHBondContact O-N 3.27Å; R151-N154 PolarHBondContact O-N 3.29Å; R151-R155 WeakPolarHBondContact O-CG 3.23Å; R151-R155 PolarHBondContact O-N 3.25Å
152E95.9Very high90.5Very high35 Ų3559 Ų5916%0.16431%0.305CS..Hα-helixtrans-66.2-38.7176.9-72.3-58.6118.600111.9N148 E149 R155 F156 R256 F267N148-E152 PolarHBondContact O-N 3.13Å; E149-E152 PolarHBondContact O-N 2.87Å; E152-R155 PolarHBondContact O-N 3.17Å; E152-R155 WeakPolarHBondContact OE1-CD 3.31Å; E152-R155 IonicContact OE1-CZ 2.8Å; E152-R155 IonicContact OE1-NE 3.81Å; E152-R155 IonicContact OE1-NH1 2.95Å; E152-R155 PolarHBondContact OE1-NH1 3.26Å; E152-F156 WeakPolarHBondContact O-CB 3.36Å; E152-F156 PolarHBondContact O-N 3Å; E152-R256 IonicContact OE2-NH2 3.09Å; E152-R256 PolarHBondContact OE2-NH2 3.29Å; E152-R256 VanDerWaalsContact OE2-NH2 3.07Å; E152-F267 HydrophobicContact CB-CB 4.48Å; E152-F267 HydrophobicContact CB-CD1 3.98Å
153A96Very high91.7Very high0 Ų058.6 Ų58.60%029%0.29CS..Hα-helixtrans-61.9-4417400000112.5P128 A129 I132 E149 F156 K157 F267P128-A153 HydrophobicContact CB-CB 4.05Å; P128-A153 HydrophobicContact CG-CB 4.01Å; A129-A153 HydrophobicContact CB-CB 4.03Å; I132-A153 HydrophobicContact CD1-CB 3.62Å; E149-A153 VanDerWaalsContact O-CB 3.28Å; E149-A153 WeakPolarHBondContact O-CB 3.36Å; E149-A153 PolarHBondContact O-N 2.82Å; A153-F156 PolarHBondContact O-N 3.37Å; A153-K157 PolarHBondContact O-N 3.37Å; A153-F267 VanDerWaalsContact CA-CE1 3.48Å; A153-F267 HydrophobicContact CB-CD1 4.12Å; A153-F267 HydrophobicContact CB-CD2 4.04Å; A153-F267 HydrophobicContact CB-CE1 4.15Å; A153-F267 HydrophobicContact CB-CE2 4.03Å; A153-F267 HydrophobicContact CB-CG 4.06Å; A153-F267 HydrophobicContact CB-CZ 4.09Å
154N95.8Very high92.7Very high62 Ų6257.6 Ų57.633%0.33229%0.285SS..Hα-helixtrans-65.6-41.2174.4-80.8-55.9000112.3A129 L150 R151 F156 K157 N158A129-N154 WeakPolarHBondContact CB-ND2 2.94Å; L150-N154 WeakPolarHBondContact O-CB 3.35Å; L150-N154 PolarHBondContact O-N 2.94Å; L150-N154 PolarHBondContact O-ND2 2.8Å; R151-N154 PolarHBondContact O-N 3.29Å; N154-F156 VanDerWaalsContact C-N 3.35Å; N154-F156 PolarHBondContact O-N 3.5Å; N154-K157 PolarHBondContact O-N 3.41Å; N154-N158 WeakPolarHBondContact O-CB 3.31Å; N154-N158 PolarHBondContact O-N 3.34Å; N154-N158 PolarHBondContact O-ND2 2.8Å
155R96.1Very high93.6Very high144 Ų14451.5 Ų51.554%0.54325%0.245SC..Hα-helixtrans-58.7-46.4174.3-77.8173.1178.4-179.1-4.1111.4R151 E152 N158 F159R151-R155 WeakPolarHBondContact O-CG 3.23Å; R151-R155 PolarHBondContact O-N 3.25Å; E152-R155 PolarHBondContact O-N 3.17Å; E152-R155 WeakPolarHBondContact OE1-CD 3.31Å; E152-R155 IonicContact OE1-CZ 2.8Å; E152-R155 IonicContact OE1-NE 3.81Å; E152-R155 IonicContact OE1-NH1 2.95Å; E152-R155 PolarHBondContact OE1-NH1 3.26Å; R155-N158 PolarHBondContact O-N 2.83Å; R155-F159 VanDerWaalsContact O-CB 3.3Å; R155-F159 WeakPolarHBondContact O-CB 3.45Å; R155-F159 PolarHBondContact O-N 3.49Å
156F96.7Very high94.1Very high13 Ų1348.9 Ų48.96%0.05723%0.231CC..Hα-helixtrans-58.9-50.2176.3171.2-92.6000112P128 E152 A153 N154 N158 F159 R160 Y251 I255 L265 F267P128-F156 HydrophobicContact CG-CD1 4.2Å; E152-F156 WeakPolarHBondContact O-CB 3.36Å; E152-F156 PolarHBondContact O-N 3Å; A153-F156 PolarHBondContact O-N 3.37Å; N154-F156 VanDerWaalsContact C-N 3.35Å; N154-F156 PolarHBondContact O-N 3.5Å; F156-N158 PolarHBondContact O-N 2.89Å; F156-F159 PolarHBondContact O-N 3.3Å; F156-R160 WeakPolarHBondContact O-CB 3.45Å; F156-R160 PolarHBondContact O-N 2.89Å; F156-Y251 HydrophobicContact CE2-CD1 4.31Å; F156-Y251 AromaticContact CE2-CE1 3.72Å; F156-Y251 HydrophobicContact CE2-CE1 3.72Å; F156-Y251 HydrophobicContact CZ-CD1 4.04Å; F156-Y251 AromaticContact CZ-CE1 3.71Å; F156-Y251 HydrophobicContact CZ-CE1 3.71Å; F156-I255 HydrophobicContact CD2-CG2 4.04Å; F156-I255 HydrophobicContact CE2-CB 4.15Å; F156-I255 HydrophobicContact CE2-CD1 4.17Å; F156-I255 HydrophobicContact CE2-CG2 4.18Å; F156-L265 HydrophobicContact CE1-CD1 3.83Å; F156-L265 HydrophobicContact CE2-CD1 4.38Å; F156-L265 HydrophobicContact CZ-CD1 3.75Å; F156-F267 HydrophobicContact CB-CE1 3.63Å; F156-F267 HydrophobicContact CB-CZ 4.04Å; F156-F267 HydrophobicContact CD1-CE1 4.4Å; F156-F267 AromaticContact CD1-CZ 3.96Å; F156-F267 HydrophobicContact CD1-CZ 3.96Å; F156-F267 AromaticContact CG-CE1 3.99Å; F156-F267 HydrophobicContact CG-CE1 3.99Å; F156-F267 HydrophobicContact CG-CZ 4.01Å
157K95.6Very high94.4Very high13 Ų1347.2 Ų47.26%0.05722%0.222CC..Hα-helixtrans-57.8-48.7178.4-173.7-170.268.9169.10111.7D56 A153 N154 R160 N161D56-K157 IonicContact OD2-NZ 3.89Å; D56-K157 PolarHBondContact OD2-NZ 3.36Å; A153-K157 PolarHBondContact O-N 3.37Å; N154-K157 PolarHBondContact O-N 3.41Å; K157-R160 PolarHBondContact O-N 2.76Å; K157-N161 WeakPolarHBondContact O-CB 3.4Å; K157-N161 PolarHBondContact O-N 3.36Å
158N94.8Very high94.7Very high87 Ų8740.1 Ų40.147%0.46519%0.189SC..Hα-helixtrans-66.3-45.3-175.6-67.9-13.8000111.1N154 R155 F156 N161 S162N154-N158 WeakPolarHBondContact O-CB 3.31Å; N154-N158 PolarHBondContact O-N 3.34Å; N154-N158 PolarHBondContact O-ND2 2.8Å; R155-N158 PolarHBondContact O-N 2.83Å; F156-N158 PolarHBondContact O-N 2.89Å; N158-N161 PolarHBondContact O-N 3.21Å; N158-S162 WeakPolarHBondContact O-CB 3.33Å; N158-S162 PolarHBondContact O-N 3.46Å; N158-S162 PolarHBondContact O-OG 3.34Å
159F95.3Very high94.9Very high107 Ų10741.6 Ų41.647%0.46920%0.197SC..Hα-helixtrans-62.8-45.4177.2-169.8-90.9000111.6R155 F156 N161 S162 H163 D164R155-F159 VanDerWaalsContact O-CB 3.3Å; R155-F159 WeakPolarHBondContact O-CB 3.45Å; R155-F159 PolarHBondContact O-N 3.49Å; F156-F159 PolarHBondContact O-N 3.3Å; F159-N161 PolarHBondContact O-N 2.8Å; F159-S162 PolarHBondContact O-N 3.28Å; F159-H163 HydrophobicContact CD1-CB 4.46Å; F159-H163 HydrophobicContact CE1-CB 4.21Å; F159-H163 AromaticContact CE1-ND1 3.96Å; F159-H163 HydrophobicContact CE2-CB 4.35Å; F159-H163 HydrophobicContact CZ-CB 4.15Å; F159-H163 AromaticContact CZ-CG 3.91Å; F159-H163 AromaticContact CZ-ND1 3.86Å; F159-H163 WeakPolarHBondContact O-CB 3.45Å; F159-H163 PolarHBondContact O-N 3.5Å; F159-D164 WeakPolarHBondContact CD1-OD2 3.13Å; F159-D164 VanDerWaalsContact CE1-OD2 3.22Å; F159-D164 WeakPolarHBondContact CE1-OD2 3.39Å
160R95.4Very high95.1Very high2 Ų241.3 Ų41.31%0.00820%0.196CC..Iπ-helixtrans-53.3-54.4173179.7-163.368.7-154.9-2.8110.7L55 D125 C126 F156 K157 S162 D164 L165 Y251L55-R160 PolarHBondContact O-NH2 3.42Å; D125-R160 PolarHBondContact O-NH1 2.86Å; C126-R160 PolarHBondContact O-NH2 3.48Å; F156-R160 WeakPolarHBondContact O-CB 3.45Å; F156-R160 PolarHBondContact O-N 2.89Å; K157-R160 PolarHBondContact O-N 2.76Å; R160-S162 PolarHBondContact O-N 2.98Å; R160-D164 PolarHBondContact O-N 3.36Å; R160-D164 VanDerWaalsContact O-N 3.11Å; R160-L165 HydrophobicContact CG-CB 4.29Å; R160-L165 WeakPolarHBondContact O-CB 3.43Å; R160-L165 PolarHBondContact O-N 3.42Å; R160-Y251 HydrophobicContact CB-CE1 3.78Å; R160-Y251 HydrophobicContact CG-CD1 4.21Å; R160-Y251 HydrophobicContact CG-CE1 3.57Å
161N93.9Very high95.1Very high1 Ų142.8 Ų42.81%0.00520%0.202CC..Iπ-helixtrans-67.3-38.2-172.9-74.46.5000112.7L55 D56 Y57 Q59 K157 N158 F159L55-N161 PolarHBondContact O-ND2 3.26Å; D56-N161 PolarHBondContact O-ND2 2.8Å; D56-N161 VanDerWaalsContact O-ND2 3.1Å; Y57-N161 HydrophobicContact CD2-CB 4.38Å; Y57-N161 WeakPolarHBondContact CE2-O 3.28Å; Q59-N161 HydrophobicContact CG-CB 4.37Å; K157-N161 WeakPolarHBondContact O-CB 3.4Å; K157-N161 PolarHBondContact O-N 3.36Å; N158-N161 PolarHBondContact O-N 3.21Å; F159-N161 PolarHBondContact O-N 2.8Å
162S91.8Very high95.2Very high67 Ų6739.5 Ų39.547%0.46919%0.191SC..Iπ-helixtrans-83.8-31.5-176.365.70000114.1N158 F159 R160N158-S162 WeakPolarHBondContact O-CB 3.33Å; N158-S162 PolarHBondContact O-N 3.46Å; N158-S162 PolarHBondContact O-OG 3.34Å; F159-S162 PolarHBondContact O-N 3.28Å; R160-S162 PolarHBondContact O-N 2.98Å
163H91.5Very high95.2Very high107 Ų10737.9 Ų37.950%0.49518%0.184SC..Iπ-helixtrans-116.6-44.4-169.7-173.4-85.4000114.1F159 H201F159-H163 HydrophobicContact CD1-CB 4.46Å; F159-H163 HydrophobicContact CE1-CB 4.21Å; F159-H163 AromaticContact CE1-ND1 3.96Å; F159-H163 HydrophobicContact CE2-CB 4.35Å; F159-H163 HydrophobicContact CZ-CB 4.15Å; F159-H163 AromaticContact CZ-CG 3.91Å; F159-H163 AromaticContact CZ-ND1 3.86Å; F159-H163 WeakPolarHBondContact O-CB 3.45Å; F159-H163 PolarHBondContact O-N 3.5Å; H163-H201 PolarHBondContact O-NE2 3.04Å
164D94.8Very high95Very high7 Ų743 Ų434%0.03721%0.211CC..Iπ-helixtrans-103.8-29-167.3-63.9-31.5000114.1F159 R160 H201 A239 W240 Y251F159-D164 WeakPolarHBondContact CD1-OD2 3.13Å; F159-D164 VanDerWaalsContact CE1-OD2 3.22Å; F159-D164 WeakPolarHBondContact CE1-OD2 3.39Å; R160-D164 PolarHBondContact O-N 3.36Å; R160-D164 VanDerWaalsContact O-N 3.11Å; D164-H201 PolarHBondContact O-CE1 3.43Å; D164-A239 CarbonylContact O-C 3.52Å; D164-A239 VanDerWaalsContact O-CA 3.3Å; D164-A239 WeakPolarHBondContact O-CA 3.34Å; D164-W240 PolarHBondContact O-N 2.68Å; D164-Y251 HydrophobicContact CB-CE2 3.63Å; D164-Y251 WeakPolarHBondContact OD2-CE2 3.35Å; D164-Y251 VanDerWaalsContact OD2-CZ 3.23Å; D164-Y251 PolarHBondContact OD2-OH 2.9Å
165L95.2Very high94.8Very high4 Ų442.5 Ų42.52%0.02121%0.207CC..EExtended strand (participates in β ladder)trans-74.7135.1-176.3177.668.1000110.9L55 Y57 R160 K198 I237 Y238 L248L55-L165 HydrophobicContact CD1-CD2 4.31Å; Y57-L165 HydrophobicContact CD2-CD2 3.56Å; Y57-L165 HydrophobicContact CE2-CD2 3.97Å; Y57-L165 HydrophobicContact CG-CD2 4.49Å; R160-L165 HydrophobicContact CG-CB 4.29Å; R160-L165 WeakPolarHBondContact O-CB 3.43Å; R160-L165 PolarHBondContact O-N 3.42Å; L165-K198 WeakPolarHBondContact O-CE 3.48Å; L165-K198 PolarHBondContact O-NZ 3.33Å; L165-I237 HydrophobicContact CD1-CG2 3.88Å; L165-Y238 WeakPolarHBondContact CA-O 3.17Å; L165-L248 HydrophobicContact CD1-CD1 3.99Å; L165-L248 HydrophobicContact CD1-CD2 3.62Å; L165-L248 HydrophobicContact CD1-CG 4.41Å
166G94.2Very high94.5Very high1 Ų144.3 Ų44.31%0.0122%0.218CC..EExtended strand (participates in β ladder)trans-145.6172.7168.400000113.5Y238G166-Y238 VanDerWaalsContact C-CD1 3.42Å; G166-Y238 PolarHBondContact N-O 3.09Å; G166-Y238 VanDerWaalsContact O-CD1 3.28Å; G166-Y238 WeakPolarHBondContact O-CD1 3.23Å; G166-Y238 PolarHBondContact O-N 2.72Å
167I95.2Very high94.3Very high11 Ų1151.2 Ų51.26%0.05626%0.256CS..EExtended strand (participates in β ladder)trans-123.8127.7172.7-50.5176.3000106.2L52 L63 Y67 I84 L169 Y236 I237L52-I167 HydrophobicContact CD1-CD1 3.98Å; L52-I167 HydrophobicContact CD2-CD1 3.76Å; L52-I167 HydrophobicContact CG-CD1 4.4Å; L63-I167 HydrophobicContact CD1-CD1 4.41Å; L63-I167 HydrophobicContact CD2-CD1 4.18Å; L63-I167 HydrophobicContact CD2-CG1 4.44Å; L63-I167 HydrophobicContact CG-CD1 4.2Å; Y67-I167 HydrophobicContact CD2-CD1 4.07Å; I84-I167 HydrophobicContact CD1-CB 3.97Å; I84-I167 HydrophobicContact CD1-CG2 3.82Å; I84-I167 HydrophobicContact CG1-CG2 4Å; I167-L169 PolarHBondContact O-N 3.3Å; I167-Y236 CarbonylContact C-O 3.57Å; I167-Y236 WeakPolarHBondContact CA-O 3.35Å; I167-I237 HydrophobicContact CG1-CG1 4.45Å
168G95.6Very high94.2Very high0 Ų051 Ų510%026%0.257CS..PPolyproline II helixtrans-64125.9179.500000110.9I84 R196 Y236I84-G168 WeakPolarHBondContact CG1-O 3.27Å; G168-R196 WeakPolarHBondContact CA-O 3.39Å; G168-Y236 PolarHBondContact N-O 3.29Å
169L95.9Very high94.1Very high61 Ų6147.1 Ų47.132%0.31924%0.236SC..EExtended strand (participates in β ladder)trans-88119.7176178.766.2000109.8I84 I167 I195 R196I84-L169 HydrophobicContact CD1-CB 4.44Å; I84-L169 HydrophobicContact CD1-CD1 4.23Å; I84-L169 HydrophobicContact CG1-CD1 4.07Å; I167-L169 PolarHBondContact O-N 3.3Å; L169-I195 CarbonylContact O-C 3.57Å; L169-I195 WeakPolarHBondContact O-CA 3.44Å; L169-R196 HydrophobicContact CB-CB 4.47Å; L169-R196 PolarHBondContact N-O 3.27Å; L169-R196 PolarHBondContact O-N 3.5Å
170V97.2Very high94.1Very high3 Ų345.1 Ų45.12%0.01823%0.234CC..EExtended strand (participates in β ladder)trans-82124.9173.11760000109.6P83 I84 G85 V86 F94 F193 C194 I195 L221 Y236P83-V170 HydrophobicContact CB-CG2 3.7Å; P83-V170 HydrophobicContact CG-CB 4.43Å; P83-V170 HydrophobicContact CG-CG2 3.62Å; I84-V170 PolarHBondContact O-N 2.77Å; G85-V170 CarbonylContact C-O 3.55Å; G85-V170 VanDerWaalsContact CA-O 3.3Å; G85-V170 WeakPolarHBondContact CA-O 3.44Å; V86-V170 HydrophobicContact CG2-CB 3.99Å; V86-V170 HydrophobicContact CG2-CG1 3.75Å; V86-V170 HydrophobicContact CG2-CG2 4.49Å; F94-V170 HydrophobicContact CD2-CG1 4.17Å; F94-V170 HydrophobicContact CE2-CG1 4.21Å; F94-V170 HydrophobicContact CE2-CG2 4.26Å; V170-F193 HydrophobicContact CG1-CB 4.47Å; V170-F193 HydrophobicContact CG1-CD1 3.6Å; V170-F193 HydrophobicContact CG1-CE1 4.25Å; V170-F193 HydrophobicContact CG1-CG 4.37Å; V170-C194 WeakPolarHBondContact CA-O 3.47Å; V170-I195 HydrophobicContact CG2-CG1 4.12Å; V170-L221 HydrophobicContact CG1-CD2 4.46Å; V170-L221 HydrophobicContact CG2-CD2 4.3Å; V170-Y236 HydrophobicContact CG2-CD2 3.93Å; V170-Y236 HydrophobicContact CG2-CE2 3.58Å
171E96.1Very high94.1Very high62 Ų6245.1 Ų45.129%0.2923%0.234SC..EExtended strand (participates in β ladder)trans-142.6173.4173.864.3176.2-153.700110.8F193 C194 R196E171-F193 WeakPolarHBondContact O-CA 3.2Å; E171-C194 PolarHBondContact N-O 3.16Å; E171-C194 PolarHBondContact O-N 3.33Å; E171-R196 VanDerWaalsContact CD-CG 3.4Å; E171-R196 HydrophobicContact CG-CG 3.84Å; E171-R196 WeakPolarHBondContact OE1-CD 3.25Å; E171-R196 WeakPolarHBondContact OE1-CG 3.24Å; E171-R196 IonicContact OE1-CZ 3.81Å; E171-R196 IonicContact OE1-NE 2.71Å; E171-R196 PolarHBondContact OE1-NE 2.87Å; E171-R196 IonicContact OE1-NH2 3.21Å
172H96.2Very high94Very high43 Ų4348.3 Ų48.320%0.19925%0.254CS..EExtended strand (participates in β ladder)trans-88.8140.5171.7-73.8-97.2000110.3E90 N174 D191 F193E90-H172 IonicContact OE1-NE2 2.75Å; H172-N174 PolarHBondContact O-N 2.91Å; H172-N174 VanDerWaalsContact O-N 3.1Å; H172-D191 IonicContact CE1-OD1 2.68Å; H172-D191 IonicContact CG-OD1 3.1Å; H172-D191 PolarHBondContact ND1-O 2.77Å; H172-D191 IonicContact ND1-OD1 3.61Å; H172-D191 PolarHBondContact ND1-OD1 3.48Å; H172-F193 AromaticContact CD2-CE1 3.84Å; H172-F193 AromaticContact CE1-CE1 3.64Å; H172-F193 AromaticContact CE1-CZ 3.61Å; H172-F193 AromaticContact NE2-CD1 3.91Å; H172-F193 AromaticContact NE2-CE1 3.2Å; H172-F193 WeakPolarHBondContact NE2-CE1 3.47Å; H172-F193 AromaticContact NE2-CZ 3.45Å; H172-F193 WeakPolarHBondContact NE2-CZ 3.39Å
173M95.5Very high94.1Very high1 Ų148.9 Ų48.91%0.00525%0.252CS..  trans-61.4113.8171.8-176.752.164.400110.4E175 Q179 I188 H189 F190 D191 E192 C194 A218M173-E175 HydrophobicContact SD-CB 4.13Å; M173-E175 HydrophobicContact SD-CG 4.37Å; M173-Q179 HydrophobicContact CE-CB 3.65Å; M173-Q179 HydrophobicContact SD-CB 3.85Å; M173-I188 HydrophobicContact CB-CG2 4.07Å; M173-I188 HydrophobicContact CE-CB 3.93Å; M173-I188 HydrophobicContact CE-CD1 4.17Å; M173-I188 HydrophobicContact CE-CG2 3.81Å; M173-I188 HydrophobicContact CG-CG2 4.36Å; M173-H189 WeakPolarHBondContact CB-O 3.46Å; M173-F190 WeakPolarHBondContact O-CD2 3.16Å; M173-D191 PolarHBondContact O-N 2.8Å; M173-E192 PolarHBondContact N-O 3.17Å; M173-C194 HydrophobicContact CE-CB 4.3Å; M173-A218 HydrophobicContact CE-CB 4.02Å
174N92.4Very high94.2Very high108 Ų10846 Ų4658%0.57824%0.243SC*.  trans-90.8-15.8-175.563.2-1.2000113.5H172H172-N174 PolarHBondContact O-N 2.91Å; H172-N174 VanDerWaalsContact O-N 3.1Å
175E90.7Very high94.2Very high51 Ų5150 Ų5024%0.23827%0.272CS..  trans-77.7122178.3-62.1-173.8178.200110.2M173 D177 G178 H215M173-E175 HydrophobicContact SD-CB 4.13Å; M173-E175 HydrophobicContact SD-CG 4.37Å; E175-D177 PolarHBondContact O-N 3.13Å; E175-G178 WeakPolarHBondContact O-CA 3.2Å; E175-G178 PolarHBondContact O-N 3.24Å; E175-H215 IonicContact OE1-CE1 3.58Å; E175-H215 IonicContact OE1-CG 3.53Å; E175-H215 IonicContact OE1-ND1 2.74Å; E175-H215 PolarHBondContact OE1-ND1 3.3Å; E175-H215 IonicContact OE2-CE1 2.8Å; E175-H215 PolarHBondContact OE2-CE1 3.4Å; E175-H215 IonicContact OE2-CG 3.46Å; E175-H215 IonicContact OE2-ND1 3.51Å; E175-H215 PolarHBondContact OE2-ND1 2.95Å
176K90.9Very high94.3Very high182 Ų18255 Ų5579%0.79130%0.298SS*.THydrogen-bonded Turntrans-59.9-34.2-176.2-73.1-172.8177.5-178.10113.4G178 F190K176-G178 PolarHBondContact O-N 2.83Å; K176-F190 HydrophobicContact CG-CD2 4.42Å; K176-F190 HydrophobicContact CG-CE2 4.44Å
177D91.8Very high94.4Very high158 Ų15858 Ų5885%0.84532%0.316SS*.THydrogen-bonded Turntrans-82.3-2.6178.3-60.3-39.5000112.2E175E175-D177 PolarHBondContact O-N 3.13Å
178G93.1Very high94.5Very high8 Ų857.4 Ų57.48%0.08231%0.314CS..  trans68.9-178.9-168.400000112.4E175 K176 I188E175-G178 WeakPolarHBondContact O-CA 3.2Å; E175-G178 PolarHBondContact O-N 3.24Å; K176-G178 PolarHBondContact O-N 2.83Å; G178-I188 CarbonylContact C-O 3.48Å; G178-I188 WeakPolarHBondContact CA-O 3.37Å
179Q93Very high94.5Very high6 Ų662.6 Ų62.63%0.02834%0.338CS..EExtended strand (participates in β ladder)trans-137.1142.4179.1-167.8-166-46.400110.4M173 C181 I188 H215 T216M173-Q179 HydrophobicContact CE-CB 3.65Å; M173-Q179 HydrophobicContact SD-CB 3.85Å; Q179-C181 PolarHBondContact O-N 3.36Å; Q179-I188 PolarHBondContact N-O 3.15Å; Q179-I188 WeakPolarHBondContact O-CB 3.37Å; Q179-I188 PolarHBondContact O-N 2.97Å; Q179-H215 VanDerWaalsContact CD-CB 3.41Å; Q179-H215 HydrophobicContact CG-CB 3.73Å; Q179-T216 VanDerWaalsContact CD-O 3.3Å; Q179-T216 PolarHBondContact NE2-O 2.83Å; Q179-T216 PolarHBondContact OE1-O 2.87Å; Q179-T216 VanDerWaalsContact OE1-O 3.11Å
180P94.7Very high94.5Very high64 Ų6464.9 Ų64.942%0.41635%0.345SS..EExtended strand (participates in β ladder)trans-61.2132.2172.125-35.4000111.8T182P180-T182 PolarHBondContact O-N 3.25Å
181C95.6Very high94.4Very high2 Ų269.5 Ų69.51%0.01437%0.37CS..  trans-64.5130.4171.7172.20000110.7Q179 N183 S185 N186 I188 A218 H220Q179-C181 PolarHBondContact O-N 3.36Å; C181-N183 PolarHBondContact O-N 3.26Å; C181-N183 VanDerWaalsContact O-N 3.14Å; C181-N183 PolarHBondContact SG-N 3.06Å; C181-N183 VanDerWaalsContact SG-N 3.41Å; C181-S185 WeakPolarHBondContact O-CA 3Å; C181-S185 PolarHBondContact O-N 3.22Å; C181-N186 VanDerWaalsContact CB-O 3.3Å; C181-N186 WeakPolarHBondContact CB-O 3.27Å; C181-N186 PolarHBondContact N-O 2.96Å; C181-I188 HydrophobicContact CB-CD1 3.98Å; C181-I188 HydrophobicContact CB-CG1 3.93Å; C181-A218 CarbonylContact C-O 3.55Å; C181-A218 WeakPolarHBondContact CA-O 3.29Å; C181-H220 VanDerWaalsContact CB-ND1 3.32Å; C181-H220 WeakPolarHBondContact CB-ND1 3.48Å
182T93.4Very high94.4Very high69 Ų6970.3 Ų70.342%0.42337%0.374SS..THydrogen-bonded Turntrans-62.5-22.1-178.6-54.30000113.9P180 A218 W219P180-T182 PolarHBondContact O-N 3.25Å; T182-A218 PolarHBondContact N-O 3.23Å; T182-A218 PolarHBondContact OG1-N 3.49Å; T182-A218 PolarHBondContact OG1-O 3.34Å; T182-W219 VanDerWaalsContact CB-CE2 3.48Å; T182-W219 HydrophobicContact CG2-CH2 3.98Å; T182-W219 HydrophobicContact CG2-CZ2 3.37Å
183N92.7Very high94.4Very high79 Ų7969.3 Ų69.342%0.42237%0.368SS..THydrogen-bonded Turntrans-95.2-63.5176.3-17416.9000112.4C181 C223C181-N183 PolarHBondContact O-N 3.26Å; C181-N183 VanDerWaalsContact O-N 3.14Å; C181-N183 PolarHBondContact SG-N 3.06Å; C181-N183 VanDerWaalsContact SG-N 3.41Å; N183-C223 HydrophobicContact CB-CB 4.01Å; N183-C223 PolarHBondContact ND2-O 3.4Å
184C95Very high94.5Very high45 Ų4569.2 Ų69.230%0.30437%0.368SS..THydrogen-bonded Turntrans-86.5-7.8-172.772.80000114.4N186 H220 C223C184-N186 PolarHBondContact O-N 2.89Å; C184-H220 PolarHBondContact SG-ND1 3.14Å; C184-H220 VanDerWaalsContact SG-ND1 3.39Å; C184-C223 VanDerWaalsContact SG-SG 3.64Å
185S94.7Very high94.7Very high92 Ų9264.1 Ų64.164%0.64334%0.341SS*.  trans62.2-2.8-175.4-55.20000115.9C181C181-S185 WeakPolarHBondContact O-CA 3Å; C181-S185 PolarHBondContact O-N 3.22Å
186N95.6Very high94.9Very high109 Ų10962.6 Ų62.658%0.58333%0.333SS*.  trans-70.7151.5170.4-60.5-43.1000110.5C181 C184 H220C181-N186 VanDerWaalsContact CB-O 3.3Å; C181-N186 WeakPolarHBondContact CB-O 3.27Å; C181-N186 PolarHBondContact N-O 2.96Å; C184-N186 PolarHBondContact O-N 2.89Å; N186-H220 PolarHBondContact O-CE1 3.43Å
187T96.2Very high95.1Very high63 Ų6354.5 Ų54.539%0.38730%0.298SS..EExtended strand (participates in β ladder)trans-65.3134.6178.2-53.70000111.2H220T187-H220 PolarHBondContact O-NE2 2.81Å; T187-H220 VanDerWaalsContact O-NE2 3.08Å
188I97.1Very high95Very high0 Ų048.6 Ų48.60%027%0.265CS..EExtended strand (participates in β ladder)trans-91.1114.1161-55166.5000105.3M173 G178 Q179 C181 E192 C194 A218 H220M173-I188 HydrophobicContact CB-CG2 4.07Å; M173-I188 HydrophobicContact CE-CB 3.93Å; M173-I188 HydrophobicContact CE-CD1 4.17Å; M173-I188 HydrophobicContact CE-CG2 3.81Å; M173-I188 HydrophobicContact CG-CG2 4.36Å; G178-I188 CarbonylContact C-O 3.48Å; G178-I188 WeakPolarHBondContact CA-O 3.37Å; Q179-I188 PolarHBondContact N-O 3.15Å; Q179-I188 WeakPolarHBondContact O-CB 3.37Å; Q179-I188 PolarHBondContact O-N 2.97Å; C181-I188 HydrophobicContact CB-CD1 3.98Å; C181-I188 HydrophobicContact CB-CG1 3.93Å; I188-E192 HydrophobicContact CG2-CB 4.13Å; I188-C194 HydrophobicContact CD1-CB 4.15Å; I188-C194 HydrophobicContact CG2-CB 3.92Å; I188-A218 HydrophobicContact CD1-CB 3.69Å; I188-H220 WeakPolarHBondContact CG1-NE2 3.46Å
189H96.5Very high94.7Very high109 Ų10952.5 Ų52.551%0.50529%0.289SS..  trans-76.1157.5-174.5-66.1-73.8000111.7M173 D191 E192M173-H189 WeakPolarHBondContact CB-O 3.46Å; H189-D191 PolarHBondContact O-N 3.47Å; H189-E192 HydrophobicContact CB-CG 3.98Å; H189-E192 IonicContact CD2-OE1 3.67Å; H189-E192 IonicContact CD2-OE2 3.08Å; H189-E192 PolarHBondContact N-OE2 2.96Å; H189-E192 VanDerWaalsContact O-CB 3.3Å; H189-E192 WeakPolarHBondContact O-CB 3.34Å; H189-E192 PolarHBondContact O-N 3.44Å; H189-E192 VanDerWaalsContact O-N 3.08Å
190F96Very high94.4Very high109 Ų10958.3 Ų58.348%0.47832%0.316SS..THydrogen-bonded Turntrans-49.6137.6173.4178.3-100.7000111.2M173 K176 E192M173-F190 WeakPolarHBondContact O-CD2 3.16Å; K176-F190 HydrophobicContact CG-CD2 4.42Å; K176-F190 HydrophobicContact CG-CE2 4.44Å; F190-E192 PolarHBondContact O-N 3.21Å
191D94.5Very high94.1Very high100 Ų10056.1 Ų56.154%0.53530%0.3SS..THydrogen-bonded Turntrans67.40.3-178.8-153.233.7000115.7H172 M173 H189H172-D191 IonicContact CE1-OD1 2.68Å; H172-D191 IonicContact CG-OD1 3.1Å; H172-D191 PolarHBondContact ND1-O 2.77Å; H172-D191 IonicContact ND1-OD1 3.61Å; H172-D191 PolarHBondContact ND1-OD1 3.48Å; M173-D191 PolarHBondContact O-N 2.8Å; H189-D191 PolarHBondContact O-N 3.47Å
192E96.3Very high93.2Very high79 Ų7957.4 Ų57.437%0.36931%0.309SS..  trans-73.4146.3168.8-67-175159.800111.3M173 I188 H189 F190 C194M173-E192 PolarHBondContact N-O 3.17Å; I188-E192 HydrophobicContact CG2-CB 4.13Å; H189-E192 HydrophobicContact CB-CG 3.98Å; H189-E192 IonicContact CD2-OE1 3.67Å; H189-E192 IonicContact CD2-OE2 3.08Å; H189-E192 PolarHBondContact N-OE2 2.96Å; H189-E192 VanDerWaalsContact O-CB 3.3Å; H189-E192 WeakPolarHBondContact O-CB 3.34Å; H189-E192 PolarHBondContact O-N 3.44Å; H189-E192 VanDerWaalsContact O-N 3.08Å; F190-E192 PolarHBondContact O-N 3.21Å; E192-C194 PolarHBondContact O-N 2.85Å
193F97.6Very high91.8Very high21 Ų2160.6 Ų60.69%0.09232%0.323CS..EExtended strand (participates in β ladder)trans-64.6131170.6-73.3-70.4000111E90 L93 F94 V170 E171 H172 L221E90-F193 HydrophobicContact CB-CZ 4.31Å; L93-F193 HydrophobicContact CB-CE2 4.01Å; L93-F193 HydrophobicContact CB-CZ 4.24Å; F94-F193 VanDerWaalsContact CA-CE2 3.46Å; F94-F193 HydrophobicContact CB-CE1 4.44Å; F94-F193 HydrophobicContact CB-CE2 4.04Å; F94-F193 HydrophobicContact CB-CZ 3.95Å; F94-F193 HydrophobicContact CD2-CD1 4.47Å; F94-F193 HydrophobicContact CD2-CG 4.42Å; V170-F193 HydrophobicContact CG1-CB 4.47Å; V170-F193 HydrophobicContact CG1-CD1 3.6Å; V170-F193 HydrophobicContact CG1-CE1 4.25Å; V170-F193 HydrophobicContact CG1-CG 4.37Å; E171-F193 WeakPolarHBondContact O-CA 3.2Å; H172-F193 AromaticContact CD2-CE1 3.84Å; H172-F193 AromaticContact CE1-CE1 3.64Å; H172-F193 AromaticContact CE1-CZ 3.61Å; H172-F193 AromaticContact NE2-CD1 3.91Å; H172-F193 AromaticContact NE2-CE1 3.2Å; H172-F193 WeakPolarHBondContact NE2-CE1 3.47Å; H172-F193 AromaticContact NE2-CZ 3.45Å; H172-F193 WeakPolarHBondContact NE2-CZ 3.39Å; F193-L221 HydrophobicContact CB-CD1 3.9Å; F193-L221 HydrophobicContact CB-CD2 4.03Å; F193-L221 HydrophobicContact CB-CG 4.06Å
194C97Very high89.9Confident0 Ų061.4 Ų61.40%033%0.331CS..EExtended strand (participates in β ladder)trans-132.9162.1174.1760000110.8V170 E171 M173 I188 E192 W219V170-C194 WeakPolarHBondContact CA-O 3.47Å; E171-C194 PolarHBondContact N-O 3.16Å; E171-C194 PolarHBondContact O-N 3.33Å; M173-C194 HydrophobicContact CE-CB 4.3Å; I188-C194 HydrophobicContact CD1-CB 4.15Å; I188-C194 HydrophobicContact CG2-CB 3.92Å; E192-C194 PolarHBondContact O-N 2.85Å; C194-W219 CarbonylContact C-O 3.54Å; C194-W219 VanDerWaalsContact CA-O 3.27Å; C194-W219 WeakPolarHBondContact CA-O 3.33Å; C194-W219 WeakPolarHBondContact CB-O 3.45Å
195I96.9Very high87.5Confident0 Ų067.9 Ų67.90%036%0.357CS..EExtended strand (participates in β ladder)trans-107129.4173.6-64.5159.1000108.6L169 V170 A218 W219 L221 F224 Y236L169-I195 CarbonylContact O-C 3.57Å; L169-I195 WeakPolarHBondContact O-CA 3.44Å; V170-I195 HydrophobicContact CG2-CG1 4.12Å; I195-A218 WeakPolarHBondContact O-CA 3.13Å; I195-W219 PolarHBondContact N-O 3.39Å; I195-W219 PolarHBondContact O-N 3.13Å; I195-L221 HydrophobicContact CD1-CD2 3.97Å; I195-L221 HydrophobicContact CG1-CD2 3.78Å; I195-F224 HydrophobicContact CB-CD2 3.97Å; I195-F224 HydrophobicContact CB-CE2 4.38Å; I195-F224 HydrophobicContact CB-CG 4.29Å; I195-F224 HydrophobicContact CD1-CB 3.42Å; I195-F224 VanDerWaalsContact CD1-CB 3.42Å; I195-F224 HydrophobicContact CD1-CD1 4.19Å; I195-F224 HydrophobicContact CD1-CD2 4.25Å; I195-F224 HydrophobicContact CD1-CG 3.71Å; I195-F224 HydrophobicContact CG2-CD1 4.24Å; I195-F224 HydrophobicContact CG2-CD2 3.52Å; I195-F224 HydrophobicContact CG2-CE1 4.22Å; I195-F224 HydrophobicContact CG2-CE2 3.48Å; I195-F224 VanDerWaalsContact CG2-CE2 3.48Å; I195-F224 HydrophobicContact CG2-CG 3.91Å; I195-F224 HydrophobicContact CG2-CZ 3.85Å; I195-Y236 HydrophobicContact CD1-CD1 3.84Å; I195-Y236 HydrophobicContact CD1-CD2 3.84Å; I195-Y236 HydrophobicContact CD1-CE1 3.59Å; I195-Y236 HydrophobicContact CD1-CE2 3.61Å; I195-Y236 HydrophobicContact CD1-CG 3.97Å; I195-Y236 VanDerWaalsContact CD1-CZ 3.49Å; I195-Y236 HydrophobicContact CG1-CD2 4.16Å; I195-Y236 HydrophobicContact CG1-CE2 4.03Å
196R95.3Very high84.8Confident19 Ų1971.5 Ų71.57%0.07236%0.363CS..EExtended strand (participates in β ladder)trans-103.5151.1168.1-62-64.9-169.7177.2-2110.5G168 L169 E171 T216 P217G168-R196 WeakPolarHBondContact CA-O 3.39Å; L169-R196 HydrophobicContact CB-CB 4.47Å; L169-R196 PolarHBondContact N-O 3.27Å; L169-R196 PolarHBondContact O-N 3.5Å; E171-R196 VanDerWaalsContact CD-CG 3.4Å; E171-R196 HydrophobicContact CG-CG 3.84Å; E171-R196 WeakPolarHBondContact OE1-CD 3.25Å; E171-R196 WeakPolarHBondContact OE1-CG 3.24Å; E171-R196 IonicContact OE1-CZ 3.81Å; E171-R196 IonicContact OE1-NE 2.71Å; E171-R196 PolarHBondContact OE1-NE 2.87Å; E171-R196 IonicContact OE1-NH2 3.21Å; R196-T216 PolarHBondContact NH1-O 3.1Å; R196-T216 PolarHBondContact NH1-OG1 3.27Å; R196-P217 WeakPolarHBondContact CD-O 3.13Å; R196-P217 PolarHBondContact NH1-O 3.17Å
197I94.5Very high82Confident12 Ų1273.3 Ų73.36%0.06237%0.371CS..  trans-97.6167170.459.9171.6000110.2H201 S202 P217 W219 F224 Y238 W240 L245I197-H201 HydrophobicContact CD1-CB 3.82Å; I197-H201 HydrophobicContact CG1-CB 4.45Å; I197-S202 WeakPolarHBondContact CG1-OG 3.46Å; I197-P217 HydrophobicContact CD1-CB 4.33Å; I197-P217 HydrophobicContact CD1-CG 4.44Å; I197-P217 HydrophobicContact CG1-CB 4.45Å; I197-W219 HydrophobicContact CB-CZ3 4.33Å; I197-W219 HydrophobicContact CD1-CH2 3.83Å; I197-W219 HydrophobicContact CD1-CZ3 4.19Å; I197-W219 HydrophobicContact CG1-CH2 4.15Å; I197-W219 HydrophobicContact CG1-CZ3 3.97Å; I197-W219 HydrophobicContact CG2-CE3 4.31Å; I197-W219 HydrophobicContact CG2-CH2 3.9Å; I197-W219 HydrophobicContact CG2-CZ3 3.6Å; I197-F224 HydrophobicContact CG2-CE2 3.8Å; I197-F224 HydrophobicContact CG2-CZ 4.07Å; I197-Y238 HydrophobicContact CB-CE1 4.37Å; I197-Y238 HydrophobicContact CB-CE2 4.25Å; I197-Y238 VanDerWaalsContact CB-OH 3.31Å; I197-Y238 WeakPolarHBondContact CB-OH 3.22Å; I197-Y238 HydrophobicContact CG2-CE1 4.01Å; I197-Y238 HydrophobicContact CG2-CE2 3.97Å; I197-W240 HydrophobicContact CD1-CD2 4.31Å; I197-W240 HydrophobicContact CD1-CE3 3.98Å; I197-W240 HydrophobicContact CD1-CH2 3.89Å; I197-W240 HydrophobicContact CD1-CZ2 4.2Å; I197-W240 HydrophobicContact CD1-CZ3 3.77Å; I197-L245 HydrophobicContact CG2-CD2 4.09Å
198K90.2Very high79Confident35 Ų3575 Ų7515%0.15239%0.386CS..  trans-44.4131.5170.3-79.6-175.6171.9-178.40111.7Y57 L165 E200 H201 Y238Y57-K198 PolarHBondContact OH-NZ 2.85Å; Y57-K198 VanDerWaalsContact OH-NZ 3.16Å; L165-K198 WeakPolarHBondContact O-CE 3.48Å; L165-K198 PolarHBondContact O-NZ 3.33Å; K198-E200 WeakPolarHBondContact CB-OE2 3.24Å; K198-E200 PolarHBondContact O-N 3.24Å; K198-H201 HydrophobicContact CB-CB 4.44Å; K198-H201 WeakPolarHBondContact O-CB 3.33Å; K198-H201 PolarHBondContact O-N 3.41Å; K198-Y238 PolarHBondContact N-OH 2.82Å
199P86.3Confident76Confident90 Ų9081.9 Ų81.958%0.58442%0.423SS*.Hα-helixtrans-53.4-38177.9-27.235.1000112.6H201 S202 L203P199-H201 PolarHBondContact O-N 3.27Å; P199-S202 WeakPolarHBondContact O-CA 3.29Å; P199-S202 WeakPolarHBondContact O-CB 3.12Å; P199-S202 PolarHBondContact O-N 3.45Å; P199-L203 WeakPolarHBondContact O-CG 3.38Å; P199-L203 PolarHBondContact O-N 2.9Å
200E86.3Confident73.1Confident128 Ų12882.5 Ų82.560%0.59843%0.434SS*.Hα-helixtrans-61.3-30179.8-56.577.8-166.100112.4K198 S202K198-E200 WeakPolarHBondContact CB-OE2 3.24Å; K198-E200 PolarHBondContact O-N 3.24Å; E200-S202 VanDerWaalsContact C-N 3.3Å
201H89.2Confident70.2Confident17 Ų1783.3 Ų83.38%0.07945%0.453CS..Hα-helixtrans-80.1-16.7177.6-61.4-176.1000112.5H163 D164 I197 K198 P199 Y238 W240H163-H201 PolarHBondContact O-NE2 3.04Å; D164-H201 PolarHBondContact O-CE1 3.43Å; I197-H201 HydrophobicContact CD1-CB 3.82Å; I197-H201 HydrophobicContact CG1-CB 4.45Å; K198-H201 HydrophobicContact CB-CB 4.44Å; K198-H201 WeakPolarHBondContact O-CB 3.33Å; K198-H201 PolarHBondContact O-N 3.41Å; P199-H201 PolarHBondContact O-N 3.27Å; H201-Y238 AromaticContact CE1-CE2 3.78Å; H201-Y238 AromaticContact ND1-CE2 3.36Å; H201-Y238 WeakPolarHBondContact ND1-CE2 3.39Å; H201-Y238 AromaticContact ND1-CZ 3.71Å; H201-Y238 PolarHBondContact ND1-OH 3.19Å; H201-W240 HydrophobicContact CB-CB 4.19Å; H201-W240 HydrophobicContact CB-CD2 4.05Å; H201-W240 HydrophobicContact CB-CG 3.74Å; H201-W240 AromaticContact CG-CD1 3.86Å; H201-W240 AromaticContact CG-CG 3.82Å; H201-W240 WeakPolarHBondContact ND1-CB 3.33Å; H201-W240 AromaticContact ND1-CG 3.76Å; H201-W240 VanDerWaalsContact O-CE2 3.25Å; H201-W240 WeakPolarHBondContact O-CZ2 3.44Å; H201-W240 PolarHBondContact O-NE1 3.06Å
202S76.2Confident67.6Low29 Ų2983.8 Ų83.820%0.20346%0.46CS..Hα-helixtrans-91.9-19.1179.8-550000112.7I197 P199 E200 T204 P217I197-S202 WeakPolarHBondContact CG1-OG 3.46Å; P199-S202 WeakPolarHBondContact O-CA 3.29Å; P199-S202 WeakPolarHBondContact O-CB 3.12Å; P199-S202 PolarHBondContact O-N 3.45Å; E200-S202 VanDerWaalsContact C-N 3.3Å; S202-T204 PolarHBondContact O-N 3.43Å; S202-T204 VanDerWaalsContact O-N 3.07Å; S202-P217 WeakPolarHBondContact OG-CD 3.41Å
203L63Low65.4Low137 Ų13783.7 Ų83.772%0.71747%0.468SS*.  trans-77.292-179.7-68.2170.1000109.9P199 E205P199-L203 WeakPolarHBondContact O-CG 3.38Å; P199-L203 PolarHBondContact O-N 2.9Å; L203-E205 PolarHBondContact O-N 2.88Å
204T54.4Low63.6Low95 Ų9591 Ų9158%0.58351%0.508SS*.  trans-74.3110.1165.6330000110.3S202 K243S202-T204 PolarHBondContact O-N 3.43Å; S202-T204 VanDerWaalsContact O-N 3.07Å; T204-K243 HydrophobicContact CG2-CD 4.48Å
205E42.7Very low62.4Low181 Ų18194.6 Ų94.685%0.84653%0.525SS*.  trans-61.9126.4149.8-65.1-177166.300107.6L203L203-E205 PolarHBondContact O-N 2.88Å
206E38.6Very low61.7Low168 Ų16898.3 Ų98.379%0.78555%0.547SS*.  trans75.798.1169.5-50.8-174170.600118.3
207I37Very low61.5Low147 Ų14798.7 Ų98.775%0.75455%0.552SS**  -176.2105.5101.2-81.2156.6000107.6N209I207-N209 PolarHBondContact O-N 2.84Å
208S33.7Very low61.5Low99 Ų9998.1 Ų98.169%0.69255%0.549SS*.  trans-51.6126.3149.248.70000109.1
209N32.8Very low61.8Low145 Ų14597 Ų9778%0.77554%0.544SS*.  trans104.558.4170.7-48.9-25.3000116.4I207I207-N209 PolarHBondContact O-N 2.84Å
210V36.5Very low62.3Low122 Ų12294.5 Ų94.574%0.73953%0.525SS*.  -156.1124.8128174.80000107.4T212V210-T212 HydrophobicContact CG1-CG2 4.2Å; V210-T212 PolarHBondContact O-N 3.1Å
211S34.2Very low62.8Low126 Ų12688.9 Ų88.988%0.88150%0.499SS*.  trans-69.185.7172.623.10000110.9
212T40.2Very low62.9Low109 Ų10990.7 Ų90.767%0.66951%0.509SS*.  trans-131.389.9161.546.20000107.9V210V210-T212 HydrophobicContact CG1-CG2 4.2Å; V210-T212 PolarHBondContact O-N 3.1Å
213S51.2Low63.9Low77 Ų7790.1 Ų90.154%0.53851%0.505SS..  trans32.8108160.968.80000117.8H215S213-H215 WeakPolarHBondContact CB-CD2 3.26Å; S213-H215 PolarHBondContact O-N 3.37Å; S213-H215 PolarHBondContact OG-CD2 2.86Å
214N60Low65.5Low175 Ų17583.6 Ų83.694%0.93647%0.471SS*.  trans-64.132.9177.9-76.4-6.7000115.3
215H70.2Confident67.5Low76 Ų7681.9 Ų81.935%0.35245%0.453SS..PPolyproline II helixtrans-77.2136.2-178.8-57.8-68.8000110.7E175 Q179 S213E175-H215 IonicContact OE1-CE1 3.58Å; E175-H215 IonicContact OE1-CG 3.53Å; E175-H215 IonicContact OE1-ND1 2.74Å; E175-H215 PolarHBondContact OE1-ND1 3.3Å; E175-H215 IonicContact OE2-CE1 2.8Å; E175-H215 PolarHBondContact OE2-CE1 3.4Å; E175-H215 IonicContact OE2-CG 3.46Å; E175-H215 IonicContact OE2-ND1 3.51Å; E175-H215 PolarHBondContact OE2-ND1 2.95Å; Q179-H215 VanDerWaalsContact CD-CB 3.41Å; Q179-H215 HydrophobicContact CG-CB 3.73Å; S213-H215 WeakPolarHBondContact CB-CD2 3.26Å; S213-H215 PolarHBondContact O-N 3.37Å; S213-H215 PolarHBondContact OG-CD2 2.86Å
216T83.2Confident70.1Confident77 Ų7773.3 Ų73.347%0.47241%0.413SS..PPolyproline II helixtrans-59.2137.5170.742.40000108.9Q179 R196 A218Q179-T216 VanDerWaalsContact CD-O 3.3Å; Q179-T216 PolarHBondContact NE2-O 2.83Å; Q179-T216 PolarHBondContact OE1-O 2.87Å; Q179-T216 VanDerWaalsContact OE1-O 3.11Å; R196-T216 PolarHBondContact NH1-O 3.1Å; R196-T216 PolarHBondContact NH1-OG1 3.27Å; T216-A218 PolarHBondContact O-N 2.97Å
217P91Very high72.9Confident28 Ų2868.6 Ų68.618%0.18240%0.397CS..PPolyproline II helixtrans-53.7140.3179.4-27.735.2000113.1R196 I197 S202 W219R196-P217 WeakPolarHBondContact CD-O 3.13Å; R196-P217 PolarHBondContact NH1-O 3.17Å; I197-P217 HydrophobicContact CD1-CB 4.33Å; I197-P217 HydrophobicContact CD1-CG 4.44Å; I197-P217 HydrophobicContact CG1-CB 4.45Å; S202-P217 WeakPolarHBondContact OG-CD 3.41Å; P217-W219 HydrophobicContact CB-CH2 3.39Å; P217-W219 HydrophobicContact CB-CZ2 4.44Å; P217-W219 HydrophobicContact CB-CZ3 3.47Å; P217-W219 VanDerWaalsContact CB-CZ3 3.47Å
218A94.6Very high75.8Confident0 Ų065.5 Ų65.50%039%0.385CS..  trans-145.3144.3178.500000111.5M173 C181 T182 I188 I195 T216M173-A218 HydrophobicContact CE-CB 4.02Å; C181-A218 CarbonylContact C-O 3.55Å; C181-A218 WeakPolarHBondContact CA-O 3.29Å; T182-A218 PolarHBondContact N-O 3.23Å; T182-A218 PolarHBondContact OG1-N 3.49Å; T182-A218 PolarHBondContact OG1-O 3.34Å; I188-A218 HydrophobicContact CD1-CB 3.69Å; I195-A218 WeakPolarHBondContact O-CA 3.13Å; T216-A218 PolarHBondContact O-N 2.97Å
219W96.9Very high78.8Confident10 Ų1062.4 Ų62.44%0.03836%0.363CS..EExtended strand (participates in β ladder)trans-123.3143.4176.9-67-105.7000110.8T182 C194 I195 I197 P217 C223 F224 W240 L245T182-W219 VanDerWaalsContact CB-CE2 3.48Å; T182-W219 HydrophobicContact CG2-CH2 3.98Å; T182-W219 HydrophobicContact CG2-CZ2 3.37Å; C194-W219 CarbonylContact C-O 3.54Å; C194-W219 VanDerWaalsContact CA-O 3.27Å; C194-W219 WeakPolarHBondContact CA-O 3.33Å; C194-W219 WeakPolarHBondContact CB-O 3.45Å; I195-W219 PolarHBondContact N-O 3.39Å; I195-W219 PolarHBondContact O-N 3.13Å; I197-W219 HydrophobicContact CB-CZ3 4.33Å; I197-W219 HydrophobicContact CD1-CH2 3.83Å; I197-W219 HydrophobicContact CD1-CZ3 4.19Å; I197-W219 HydrophobicContact CG1-CH2 4.15Å; I197-W219 HydrophobicContact CG1-CZ3 3.97Å; I197-W219 HydrophobicContact CG2-CE3 4.31Å; I197-W219 HydrophobicContact CG2-CH2 3.9Å; I197-W219 HydrophobicContact CG2-CZ3 3.6Å; P217-W219 HydrophobicContact CB-CH2 3.39Å; P217-W219 HydrophobicContact CB-CZ2 4.44Å; P217-W219 HydrophobicContact CB-CZ3 3.47Å; P217-W219 VanDerWaalsContact CB-CZ3 3.47Å; W219-C223 HydrophobicContact CB-CB 4.39Å; W219-F224 HydrophobicContact CB-CB 4.33Å; W219-F224 HydrophobicContact CB-CD2 3.92Å; W219-F224 AromaticContact CD2-CD2 3.92Å; W219-F224 HydrophobicContact CD2-CD2 3.92Å; W219-F224 HydrophobicContact CD2-CE2 4.19Å; W219-F224 HydrophobicContact CE3-CD2 4.19Å; W219-F224 HydrophobicContact CE3-CE2 4.11Å; W219-F224 AromaticContact CG-CD2 3.8Å; W219-F224 HydrophobicContact CG-CD2 3.8Å; W219-W240 HydrophobicContact CH2-CZ3 4.25Å; W219-W240 HydrophobicContact CZ2-CZ3 4.33Å; W219-L245 HydrophobicContact CD2-CD1 4.21Å; W219-L245 HydrophobicContact CZ2-CD1 3.79Å; W219-L245 HydrophobicContact CZ2-CG 4.22Å
220H96.6Very high81.8Confident39 Ų3960.6 Ų60.618%0.18135%0.353CS..EExtended strand (participates in β ladder)trans-56.9150.7156.9-59.9103.8000108.9C181 C184 N186 T187 I188 N222 C223 F224C181-H220 VanDerWaalsContact CB-ND1 3.32Å; C181-H220 WeakPolarHBondContact CB-ND1 3.48Å; C184-H220 PolarHBondContact SG-ND1 3.14Å; C184-H220 VanDerWaalsContact SG-ND1 3.39Å; N186-H220 PolarHBondContact O-CE1 3.43Å; T187-H220 PolarHBondContact O-NE2 2.81Å; T187-H220 VanDerWaalsContact O-NE2 3.08Å; I188-H220 WeakPolarHBondContact CG1-NE2 3.46Å; H220-N222 PolarHBondContact O-N 3.05Å; H220-N222 VanDerWaalsContact O-N 3.1Å; H220-C223 HydrophobicContact CB-CB 3.98Å; H220-C223 WeakPolarHBondContact O-CB 3.49Å; H220-C223 PolarHBondContact O-N 3.43Å; H220-F224 PolarHBondContact O-N 3.27Å
221L96Very high84.5Confident9 Ų957.9 Ų57.95%0.04733%0.332CS..G310 helixtrans-48.3-44.1175.9-58.6-173.3000111.6F94 S97 L98 V170 F193 I195 C223F94-L221 HydrophobicContact CD2-CD1 4.02Å; F94-L221 HydrophobicContact CE2-CD1 3.66Å; F94-L221 HydrophobicContact CE2-CD2 4.21Å; S97-L221 WeakPolarHBondContact OG-CD1 3.37Å; L98-L221 HydrophobicContact CD2-CB 4.27Å; L98-L221 HydrophobicContact CD2-CD1 3.79Å; V170-L221 HydrophobicContact CG1-CD2 4.46Å; V170-L221 HydrophobicContact CG2-CD2 4.3Å; F193-L221 HydrophobicContact CB-CD1 3.9Å; F193-L221 HydrophobicContact CB-CD2 4.03Å; F193-L221 HydrophobicContact CB-CG 4.06Å; I195-L221 HydrophobicContact CD1-CD2 3.97Å; I195-L221 HydrophobicContact CG1-CD2 3.78Å; L221-C223 VanDerWaalsContact C-N 3.27Å; L221-C223 PolarHBondContact O-N 2.97Å
222N93.1Very high87.4Confident55 Ų5553.6 Ų53.629%0.29430%0.297SS..G310 helixtrans-80.1-6.5-177-61.8-33000115.1P99 H220 R225 Y232P99-N222 WeakPolarHBondContact CD-OD1 3.29Å; P99-N222 WeakPolarHBondContact CG-ND2 3.25Å; P99-N222 WeakPolarHBondContact CG-OD1 3.36Å; H220-N222 PolarHBondContact O-N 3.05Å; H220-N222 VanDerWaalsContact O-N 3.1Å; N222-R225 PolarHBondContact O-NE 3.43Å; N222-R225 PolarHBondContact O-NH2 3.03Å; N222-Y232 HydrophobicContact CB-CE1 4.05Å; N222-Y232 WeakPolarHBondContact O-CE1 3.24Å
223C95.8Very high90.1Very high18 Ų1848.6 Ų48.612%0.12227%0.266CS..G310 helixtrans-99.7-6.9-178-80.10000112.5N183 C184 W219 H220 L221 R225N183-C223 HydrophobicContact CB-CB 4.01Å; N183-C223 PolarHBondContact ND2-O 3.4Å; C184-C223 VanDerWaalsContact SG-SG 3.64Å; W219-C223 HydrophobicContact CB-CB 4.39Å; H220-C223 HydrophobicContact CB-CB 3.98Å; H220-C223 WeakPolarHBondContact O-CB 3.49Å; H220-C223 PolarHBondContact O-N 3.43Å; L221-C223 VanDerWaalsContact C-N 3.27Å; L221-C223 PolarHBondContact O-N 2.97Å; C223-R225 PolarHBondContact O-N 2.9Å
224F96.8Very high92.2Very high0 Ų045.2 Ų45.20%024%0.242CC..  trans-81.881.3179.5-156.7-103.2000111.1I195 I197 W219 H220 L233 Y236 Y238 L245I195-F224 HydrophobicContact CB-CD2 3.97Å; I195-F224 HydrophobicContact CB-CE2 4.38Å; I195-F224 HydrophobicContact CB-CG 4.29Å; I195-F224 HydrophobicContact CD1-CB 3.42Å; I195-F224 VanDerWaalsContact CD1-CB 3.42Å; I195-F224 HydrophobicContact CD1-CD1 4.19Å; I195-F224 HydrophobicContact CD1-CD2 4.25Å; I195-F224 HydrophobicContact CD1-CG 3.71Å; I195-F224 HydrophobicContact CG2-CD1 4.24Å; I195-F224 HydrophobicContact CG2-CD2 3.52Å; I195-F224 HydrophobicContact CG2-CE1 4.22Å; I195-F224 HydrophobicContact CG2-CE2 3.48Å; I195-F224 VanDerWaalsContact CG2-CE2 3.48Å; I195-F224 HydrophobicContact CG2-CG 3.91Å; I195-F224 HydrophobicContact CG2-CZ 3.85Å; I197-F224 HydrophobicContact CG2-CE2 3.8Å; I197-F224 HydrophobicContact CG2-CZ 4.07Å; W219-F224 HydrophobicContact CB-CB 4.33Å; W219-F224 HydrophobicContact CB-CD2 3.92Å; W219-F224 AromaticContact CD2-CD2 3.92Å; W219-F224 HydrophobicContact CD2-CD2 3.92Å; W219-F224 HydrophobicContact CD2-CE2 4.19Å; W219-F224 HydrophobicContact CE3-CD2 4.19Å; W219-F224 HydrophobicContact CE3-CE2 4.11Å; W219-F224 AromaticContact CG-CD2 3.8Å; W219-F224 HydrophobicContact CG-CD2 3.8Å; H220-F224 PolarHBondContact O-N 3.27Å; F224-L233 HydrophobicContact CD1-CB 3.95Å; F224-L233 HydrophobicContact CD1-CD1 3.66Å; F224-L233 HydrophobicContact CD1-CG 4.41Å; F224-L233 HydrophobicContact CE1-CB 4.2Å; F224-L233 HydrophobicContact CE1-CD1 3.64Å; F224-L233 HydrophobicContact CG-CD1 4.35Å; F224-L233 HydrophobicContact CZ-CD1 4.33Å; F224-L233 PolarHBondContact O-N 3.31Å; F224-L233 VanDerWaalsContact O-N 3.14Å; F224-Y236 AromaticContact CD1-CD1 3.93Å; F224-Y236 HydrophobicContact CD1-CD1 3.93Å; F224-Y236 HydrophobicContact CD1-CG 4.26Å; F224-Y238 AromaticContact CE1-CD1 3.88Å; F224-Y238 HydrophobicContact CE1-CD1 3.88Å; F224-Y238 HydrophobicContact CE1-CG 4.26Å; F224-Y238 AromaticContact CZ-CD1 3.5Å; F224-Y238 HydrophobicContact CZ-CD1 3.5Å; F224-Y238 HydrophobicContact CZ-CE1 4.02Å; F224-Y238 AromaticContact CZ-CG 3.9Å; F224-Y238 HydrophobicContact CZ-CG 3.9Å; F224-L245 HydrophobicContact CD2-CD1 3.6Å; F224-L245 HydrophobicContact CE2-CD1 3.42Å; F224-L245 VanDerWaalsContact CE2-CD1 3.42Å; F224-L245 HydrophobicContact CE2-CD2 4.04Å; F224-L245 HydrophobicContact CE2-CG 4.41Å; F224-L245 HydrophobicContact CG-CD1 4.3Å; F224-L245 HydrophobicContact CZ-CD1 3.99Å; F224-L245 HydrophobicContact CZ-CD2 3.97Å
225R97Very high93.8Very high58 Ų5837 Ų3722%0.21920%0.198CC..BIsolated β-bridgetrans-126.4154.8-169.1-64.9175.1-179.6-97.62111.4N222 C223 N230 E231 Y232N222-R225 PolarHBondContact O-NE 3.43Å; N222-R225 PolarHBondContact O-NH2 3.03Å; C223-R225 PolarHBondContact O-N 2.9Å; R225-N230 WeakPolarHBondContact CD-O 3.39Å; R225-N230 WeakPolarHBondContact CD-OD1 3.4Å; R225-N230 PolarHBondContact NH1-O 3.37Å; R225-E231 VanDerWaalsContact CA-O 3.23Å; R225-E231 WeakPolarHBondContact CA-O 3.42Å; R225-E231 WeakPolarHBondContact CB-O 3.27Å; R225-Y232 HydrophobicContact CG-CD1 4.26Å; R225-Y232 VanDerWaalsContact CZ-CE1 3.44Å; R225-Y232 PolarHBondContact NH2-OH 2.89Å
226C98Very high95Very high1 Ų134 Ų341%0.00718%0.184CC..  trans-69.9130.4171.1173.80000110.6T228 N230 E231 L233 L245 C247 H250C226-T228 VanDerWaalsContact C-N 3.25Å; C226-T228 PolarHBondContact O-N 2.99Å; C226-T228 PolarHBondContact SG-N 3.46Å; C226-N230 WeakPolarHBondContact O-CA 3.39Å; C226-N230 PolarHBondContact O-N 2.8Å; C226-E231 PolarHBondContact N-O 3.22Å; C226-L233 HydrophobicContact CB-CD2 3.96Å; C226-L245 CarbonylContact C-O 3.59Å; C226-L245 WeakPolarHBondContact CA-O 2.84Å; C226-C247 HydrophobicContact CB-CB 4.18Å; C226-C247 PolarHBondContact SG-N 3.46Å; C226-H250 PolarHBondContact SG-ND1 3.4Å
227T96.9Very high95.6Very high70 Ų7030.5 Ų30.543%0.42916%0.162SC..THydrogen-bonded Turntrans-59-32.1178.8-59.50000113.2Q244 L245 Y246T227-Q244 PolarHBondContact OG1-OE1 3.37Å; T227-L245 WeakPolarHBondContact CB-O 3.34Å; T227-L245 PolarHBondContact N-O 2.88Å; T227-L245 PolarHBondContact OG1-O 3.35Å; T227-Y246 HydrophobicContact CG2-CE1 4.45Å
228T97.3Very high95.9Very high82 Ų8229.1 Ų29.150%0.50315%0.153SC..THydrogen-bonded Turntrans-83.4-51.5-177.7-51.50000113.5C226 Y246 H250C226-T228 VanDerWaalsContact C-N 3.25Å; C226-T228 PolarHBondContact O-N 2.99Å; C226-T228 PolarHBondContact SG-N 3.46Å; T228-Y246 WeakPolarHBondContact OG1-CD1 3.18Å; T228-Y246 WeakPolarHBondContact OG1-CE1 3.45Å; T228-H250 VanDerWaalsContact CB-CG 3.48Å; T228-H250 HydrophobicContact CG2-CB 4.38Å; T228-H250 VanDerWaalsContact CG2-CD2 3.46Å; T228-H250 WeakPolarHBondContact CG2-CD2 3.05Å
229C95.9Very high96.1Very high34 Ų3429.1 Ų29.123%0.2315%0.153CC..THydrogen-bonded Turntrans-97.5-6.6-177.460.90000115E231 H250C229-E231 HydrophobicContact CB-CG 4.07Å; C229-E231 PolarHBondContact O-N 2.94Å; C229-H250 WeakPolarHBondContact CB-CE1 3.41Å; C229-H250 PolarHBondContact SG-CE1 2.62Å
230N96.2Very high96Very high106 Ų10630.5 Ų30.557%0.56716%0.158SC*.  trans56.518-178.1-16130.6000114.9R225 C226R225-N230 WeakPolarHBondContact CD-O 3.39Å; R225-N230 WeakPolarHBondContact CD-OD1 3.4Å; R225-N230 PolarHBondContact NH1-O 3.37Å; C226-N230 WeakPolarHBondContact O-CA 3.39Å; C226-N230 PolarHBondContact O-N 2.8Å
231E94.5Very high95.9Very high65 Ų6531 Ų3130%0.30416%0.16SC..PPolyproline II helixtrans-82.2150.6173.5-64-77.5-176.500109.9K119 R225 C226 C229 L233K119-E231 IonicContact NZ-OE1 3.96Å; R225-E231 VanDerWaalsContact CA-O 3.23Å; R225-E231 WeakPolarHBondContact CA-O 3.42Å; R225-E231 WeakPolarHBondContact CB-O 3.27Å; C226-E231 PolarHBondContact N-O 3.22Å; C229-E231 HydrophobicContact CB-CG 4.07Å; C229-E231 PolarHBondContact O-N 2.94Å; E231-L233 PolarHBondContact O-N 3.41Å
232Y94.8Very high95.7Very high37 Ų3736.3 Ų36.315%0.14519%0.189CC..BIsolated β-bridgetrans-56.8132.2168.8-62.8-73.9000110.4E102 Q120 N222 R225 V234E102-Y232 VanDerWaalsContact CD-CE2 3.44Å; E102-Y232 HydrophobicContact CG-CD2 4.44Å; E102-Y232 HydrophobicContact CG-CE2 3.86Å; E102-Y232 WeakPolarHBondContact OE1-CD2 3.29Å; E102-Y232 WeakPolarHBondContact OE1-CE2 3.28Å; Q120-Y232 PolarHBondContact NE2-O 3.42Å; Q120-Y232 PolarHBondContact OE1-O 2.92Å; N222-Y232 HydrophobicContact CB-CE1 4.05Å; N222-Y232 WeakPolarHBondContact O-CE1 3.24Å; R225-Y232 HydrophobicContact CG-CD1 4.26Å; R225-Y232 VanDerWaalsContact CZ-CE1 3.44Å; R225-Y232 PolarHBondContact NH2-OH 2.89Å; Y232-V234 PolarHBondContact O-N 2.66Å
233L97.1Very high95.5Very high3 Ų339.8 Ų39.82%0.01620%0.201CC..PPolyproline II helixtrans-68.2116.9176.9-73.2160.1000109.4F224 C226 E231 D235 Y236 L245 C247F224-L233 HydrophobicContact CD1-CB 3.95Å; F224-L233 HydrophobicContact CD1-CD1 3.66Å; F224-L233 HydrophobicContact CD1-CG 4.41Å; F224-L233 HydrophobicContact CE1-CB 4.2Å; F224-L233 HydrophobicContact CE1-CD1 3.64Å; F224-L233 HydrophobicContact CG-CD1 4.35Å; F224-L233 HydrophobicContact CZ-CD1 4.33Å; F224-L233 PolarHBondContact O-N 3.31Å; F224-L233 VanDerWaalsContact O-N 3.14Å; C226-L233 HydrophobicContact CB-CD2 3.96Å; E231-L233 PolarHBondContact O-N 3.41Å; L233-D235 PolarHBondContact O-N 2.71Å; L233-Y236 WeakPolarHBondContact O-CA 3.38Å; L233-Y236 PolarHBondContact O-N 2.62Å; L233-L245 HydrophobicContact CD1-CB 4.05Å; L233-L245 HydrophobicContact CD1-CD1 4.27Å; L233-C247 HydrophobicContact CD2-CB 3.87Å
234V94.4Very high95.4Very high7 Ų743.4 Ų43.44%0.04222%0.216CC..G310 helixtrans-61130-174.467.70000110.2R113 R116 L117 Q120 I121 Y232 Y236 I237R113-V234 HydrophobicContact CG-CG2 4.31Å; R116-V234 HydrophobicContact CB-CB 3.99Å; R116-V234 HydrophobicContact CB-CG2 3.87Å; L117-V234 HydrophobicContact CD2-CB 4.46Å; L117-V234 HydrophobicContact CD2-CG1 3.93Å; L117-V234 HydrophobicContact CD2-CG2 3.67Å; L117-V234 HydrophobicContact CG-CG2 3.73Å; Q120-V234 HydrophobicContact CB-CG1 3.85Å; I121-V234 HydrophobicContact CD1-CG1 3.87Å; I121-V234 HydrophobicContact CG1-CG1 4.12Å; Y232-V234 PolarHBondContact O-N 2.66Å; V234-Y236 PolarHBondContact O-N 2.75Å; V234-I237 WeakPolarHBondContact O-CB 3.5Å; V234-I237 PolarHBondContact O-N 3.11Å
235D93.9Very high95.4Very high3 Ų343.6 Ų43.62%0.01622%0.217CC..G310 helixtrans53.121.5-174.9-58.1-0.8000114.7W81 R113 L233 I237W81-D235 HydrophobicContact CD2-CB 4.47Å; W81-D235 HydrophobicContact CE3-CB 3.92Å; W81-D235 HydrophobicContact CZ3-CB 4.09Å; R113-D235 IonicContact CZ-OD1 2.71Å; R113-D235 IonicContact CZ-OD2 2.77Å; R113-D235 IonicContact NE-OD1 3.77Å; R113-D235 PolarHBondContact NE-OD1 2.92Å; R113-D235 IonicContact NE-OD2 2.7Å; R113-D235 PolarHBondContact NE-OD2 3.24Å; R113-D235 IonicContact NH2-OD1 3.18Å; R113-D235 IonicContact NH2-OD2 3.07Å; R113-D235 PolarHBondContact NH2-OD2 2.66Å; L233-D235 PolarHBondContact O-N 2.71Å; D235-I237 HydrophobicContact CB-CD1 4.06Å; D235-I237 HydrophobicContact CB-CG1 4.16Å; D235-I237 PolarHBondContact O-N 2.77Å
236Y96Very high95.5Very high12 Ų1242.3 Ų42.35%0.04721%0.213CC..G310 helixtrans54.124.2-168.2-54.1-31.5000114.5W81 P83 I167 G168 V170 I195 F224 L233 V234W81-Y236 HydrophobicContact CH2-CD1 4.24Å; W81-Y236 HydrophobicContact CH2-CD2 4.12Å; W81-Y236 HydrophobicContact CH2-CE1 4.18Å; W81-Y236 HydrophobicContact CH2-CE2 4.03Å; W81-Y236 HydrophobicContact CH2-CG 4.2Å; W81-Y236 HydrophobicContact CZ3-CD2 4.4Å; P83-Y236 HydrophobicContact CB-CD2 3.47Å; P83-Y236 VanDerWaalsContact CB-CD2 3.47Å; P83-Y236 HydrophobicContact CB-CE2 3.63Å; P83-Y236 HydrophobicContact CG-CD2 4.19Å; P83-Y236 HydrophobicContact CG-CE2 3.81Å; I167-Y236 CarbonylContact C-O 3.57Å; I167-Y236 WeakPolarHBondContact CA-O 3.35Å; G168-Y236 PolarHBondContact N-O 3.29Å; V170-Y236 HydrophobicContact CG2-CD2 3.93Å; V170-Y236 HydrophobicContact CG2-CE2 3.58Å; I195-Y236 HydrophobicContact CD1-CD1 3.84Å; I195-Y236 HydrophobicContact CD1-CD2 3.84Å; I195-Y236 HydrophobicContact CD1-CE1 3.59Å; I195-Y236 HydrophobicContact CD1-CE2 3.61Å; I195-Y236 HydrophobicContact CD1-CG 3.97Å; I195-Y236 VanDerWaalsContact CD1-CZ 3.49Å; I195-Y236 HydrophobicContact CG1-CD2 4.16Å; I195-Y236 HydrophobicContact CG1-CE2 4.03Å; F224-Y236 AromaticContact CD1-CD1 3.93Å; F224-Y236 HydrophobicContact CD1-CD1 3.93Å; F224-Y236 HydrophobicContact CD1-CG 4.26Å; L233-Y236 WeakPolarHBondContact O-CA 3.38Å; L233-Y236 PolarHBondContact O-N 2.62Å; V234-Y236 PolarHBondContact O-N 2.75Å
237I96.1Very high95.5Very high3 Ų342.3 Ų42.32%0.01521%0.213CC..EExtended strand (participates in β ladder)trans-78129.9171.4-60.9169.5000108.6I51 I121 L165 I167 V234 D235 L248I51-I237 HydrophobicContact CB-CD1 4.35Å; I51-I237 HydrophobicContact CG1-CD1 3.87Å; I51-I237 HydrophobicContact CG2-CD1 3.53Å; I121-I237 HydrophobicContact CD1-CB 4.21Å; I121-I237 HydrophobicContact CD1-CD1 3.78Å; I121-I237 HydrophobicContact CD1-CG2 4.05Å; L165-I237 HydrophobicContact CD1-CG2 3.88Å; I167-I237 HydrophobicContact CG1-CG1 4.45Å; V234-I237 WeakPolarHBondContact O-CB 3.5Å; V234-I237 PolarHBondContact O-N 3.11Å; D235-I237 HydrophobicContact CB-CD1 4.06Å; D235-I237 HydrophobicContact CB-CG1 4.16Å; D235-I237 PolarHBondContact O-N 2.77Å; I237-L248 HydrophobicContact CG2-CD1 4.31Å
238Y97.3Very high95.5Very high0 Ų039.2 Ų39.20%019%0.193CC..EExtended strand (participates in β ladder)trans-143.7159.8-173.973.4-88.3000111.9L165 G166 I197 K198 H201 F224 W240 L245L165-Y238 WeakPolarHBondContact CA-O 3.17Å; G166-Y238 VanDerWaalsContact C-CD1 3.42Å; G166-Y238 PolarHBondContact N-O 3.09Å; G166-Y238 VanDerWaalsContact O-CD1 3.28Å; G166-Y238 WeakPolarHBondContact O-CD1 3.23Å; G166-Y238 PolarHBondContact O-N 2.72Å; I197-Y238 HydrophobicContact CB-CE1 4.37Å; I197-Y238 HydrophobicContact CB-CE2 4.25Å; I197-Y238 VanDerWaalsContact CB-OH 3.31Å; I197-Y238 WeakPolarHBondContact CB-OH 3.22Å; I197-Y238 HydrophobicContact CG2-CE1 4.01Å; I197-Y238 HydrophobicContact CG2-CE2 3.97Å; K198-Y238 PolarHBondContact N-OH 2.82Å; H201-Y238 AromaticContact CE1-CE2 3.78Å; H201-Y238 AromaticContact ND1-CE2 3.36Å; H201-Y238 WeakPolarHBondContact ND1-CE2 3.39Å; H201-Y238 AromaticContact ND1-CZ 3.71Å; H201-Y238 PolarHBondContact ND1-OH 3.19Å; F224-Y238 AromaticContact CE1-CD1 3.88Å; F224-Y238 HydrophobicContact CE1-CD1 3.88Å; F224-Y238 HydrophobicContact CE1-CG 4.26Å; F224-Y238 AromaticContact CZ-CD1 3.5Å; F224-Y238 HydrophobicContact CZ-CD1 3.5Å; F224-Y238 HydrophobicContact CZ-CE1 4.02Å; F224-Y238 AromaticContact CZ-CG 3.9Å; F224-Y238 HydrophobicContact CZ-CG 3.9Å; Y238-W240 HydrophobicContact CD2-CB 4.46Å; Y238-W240 HydrophobicContact CE2-CB 4.1Å; Y238-L245 HydrophobicContact CD2-CD2 3.33Å; Y238-L245 HydrophobicContact CE2-CD2 3.92Å; Y238-L245 HydrophobicContact CG-CD2 3.74Å
239A97.1Very high95.4Very high0 Ų037.1 Ų37.10%018%0.176CC..EExtended strand (participates in β ladder)trans-114.4133.9162.400000109.6D164 Y246 L248 Y251D164-A239 CarbonylContact O-C 3.52Å; D164-A239 VanDerWaalsContact O-CA 3.3Å; D164-A239 WeakPolarHBondContact O-CA 3.34Å; A239-Y246 PolarHBondContact N-O 2.71Å; A239-Y246 PolarHBondContact O-N 3.09Å; A239-L248 HydrophobicContact CB-CD2 3.77Å; A239-Y251 HydrophobicContact CB-CD1 4.16Å; A239-Y251 HydrophobicContact CB-CD2 3.5Å; A239-Y251 VanDerWaalsContact CB-CD2 3.5Å; A239-Y251 HydrophobicContact CB-CE2 4.18Å; A239-Y251 HydrophobicContact CB-CG 3.46Å; A239-Y251 VanDerWaalsContact CB-CG 3.46Å
240W95.4Very high95.5Very high38 Ų3836.9 Ų36.914%0.14417%0.172CC..EExtended strand (participates in β ladder)trans-94.1119.9174.9-175.4-110.3000109.5D164 I197 H201 W219 Y238 K243 L245D164-W240 PolarHBondContact O-N 2.68Å; I197-W240 HydrophobicContact CD1-CD2 4.31Å; I197-W240 HydrophobicContact CD1-CE3 3.98Å; I197-W240 HydrophobicContact CD1-CH2 3.89Å; I197-W240 HydrophobicContact CD1-CZ2 4.2Å; I197-W240 HydrophobicContact CD1-CZ3 3.77Å; H201-W240 HydrophobicContact CB-CB 4.19Å; H201-W240 HydrophobicContact CB-CD2 4.05Å; H201-W240 HydrophobicContact CB-CG 3.74Å; H201-W240 AromaticContact CG-CD1 3.86Å; H201-W240 AromaticContact CG-CG 3.82Å; H201-W240 WeakPolarHBondContact ND1-CB 3.33Å; H201-W240 AromaticContact ND1-CG 3.76Å; H201-W240 VanDerWaalsContact O-CE2 3.25Å; H201-W240 WeakPolarHBondContact O-CZ2 3.44Å; H201-W240 PolarHBondContact O-NE1 3.06Å; W219-W240 HydrophobicContact CH2-CZ3 4.25Å; W219-W240 HydrophobicContact CZ2-CZ3 4.33Å; Y238-W240 HydrophobicContact CD2-CB 4.46Å; Y238-W240 HydrophobicContact CE2-CB 4.1Å; W240-K243 HydrophobicContact CH2-CB 4.49Å; W240-K243 WeakPolarHBondContact CH2-O 3.46Å; W240-K243 VanDerWaalsContact CZ2-CA 3.41Å; W240-K243 HydrophobicContact CZ2-CB 4.06Å; W240-L245 HydrophobicContact CE3-CD2 3.97Å; W240-L245 HydrophobicContact CE3-CG 4.38Å; W240-L245 HydrophobicContact CZ3-CD2 4.28Å; W240-L245 HydrophobicContact CZ3-CG 4.32Å
241F94.3Very high95.6Very high50 Ų5031.9 Ų31.922%0.21915%0.145CC..EExtended strand (participates in β ladder)trans-145.8133.3179.7-178.2-110.9000109.3K243 Q244 Y246 Y251 I255F241-K243 PolarHBondContact O-N 3.26Å; F241-K243 VanDerWaalsContact O-N 3.11Å; F241-Q244 PolarHBondContact N-O 3.43Å; F241-Q244 PolarHBondContact O-N 2.75Å; F241-Y246 HydrophobicContact CB-CD2 3.89Å; F241-Y246 HydrophobicContact CB-CE2 3.99Å; F241-Y246 HydrophobicContact CD1-CE2 4.18Å; F241-Y246 WeakPolarHBondContact O-CE2 3.24Å; F241-Y251 HydrophobicContact CB-CD2 4.03Å; F241-Y251 HydrophobicContact CB-CE2 4.33Å; F241-Y251 HydrophobicContact CD2-CE2 4.45Å; F241-Y251 HydrophobicContact CG-CD2 4.48Å; F241-I255 HydrophobicContact CE2-CD1 4.44Å; F241-I255 HydrophobicContact CE2-CG1 4.25Å; F241-I255 HydrophobicContact CZ-CG1 4.37Å
242N91.6Very high95.7Very high120 Ų12028.8 Ų28.864%0.64213%0.13SC*.THydrogen-bonded Turntrans46.643.6-178.6-67.3-18.3000113.8Q244N242-Q244 VanDerWaalsContact C-N 3.28Å; N242-Q244 PolarHBondContact O-N 2.93Å
243K89.5Confident95.8Very high129 Ų12930.9 Ų30.956%0.56114%0.142SC*.THydrogen-bonded Turntrans63.725.4179.7-50.9179.7-179.1-176.30115T204 W240 F241T204-K243 HydrophobicContact CG2-CD 4.48Å; W240-K243 HydrophobicContact CH2-CB 4.49Å; W240-K243 WeakPolarHBondContact CH2-O 3.46Å; W240-K243 VanDerWaalsContact CZ2-CA 3.41Å; W240-K243 HydrophobicContact CZ2-CB 4.06Å; F241-K243 PolarHBondContact O-N 3.26Å; F241-K243 VanDerWaalsContact O-N 3.11Å
244Q93.8Very high95.8Very high93 Ų9333.2 Ų33.244%0.43516%0.158SC..EExtended strand (participates in β ladder)trans-135.5157.8-177.1-67.5-65.8-31.300111.3T227 F241 N242 Y246T227-Q244 PolarHBondContact OG1-OE1 3.37Å; F241-Q244 PolarHBondContact N-O 3.43Å; F241-Q244 PolarHBondContact O-N 2.75Å; N242-Q244 VanDerWaalsContact C-N 3.28Å; N242-Q244 PolarHBondContact O-N 2.93Å; Q244-Y246 HydrophobicContact CB-CD2 4.42Å; Q244-Y246 HydrophobicContact CB-CE2 3.63Å
245L96.9Very high95.8Very high4 Ų435.2 Ų35.22%0.02117%0.168CC..EExtended strand (participates in β ladder)trans-93.7126.1-179.9-69.9173.3000111.4I197 W219 F224 C226 T227 L233 Y238 W240I197-L245 HydrophobicContact CG2-CD2 4.09Å; W219-L245 HydrophobicContact CD2-CD1 4.21Å; W219-L245 HydrophobicContact CZ2-CD1 3.79Å; W219-L245 HydrophobicContact CZ2-CG 4.22Å; F224-L245 HydrophobicContact CD2-CD1 3.6Å; F224-L245 HydrophobicContact CE2-CD1 3.42Å; F224-L245 VanDerWaalsContact CE2-CD1 3.42Å; F224-L245 HydrophobicContact CE2-CD2 4.04Å; F224-L245 HydrophobicContact CE2-CG 4.41Å; F224-L245 HydrophobicContact CG-CD1 4.3Å; F224-L245 HydrophobicContact CZ-CD1 3.99Å; F224-L245 HydrophobicContact CZ-CD2 3.97Å; C226-L245 CarbonylContact C-O 3.59Å; C226-L245 WeakPolarHBondContact CA-O 2.84Å; T227-L245 WeakPolarHBondContact CB-O 3.34Å; T227-L245 PolarHBondContact N-O 2.88Å; T227-L245 PolarHBondContact OG1-O 3.35Å; L233-L245 HydrophobicContact CD1-CB 4.05Å; L233-L245 HydrophobicContact CD1-CD1 4.27Å; Y238-L245 HydrophobicContact CD2-CD2 3.33Å; Y238-L245 HydrophobicContact CE2-CD2 3.92Å; Y238-L245 HydrophobicContact CG-CD2 3.74Å; W240-L245 HydrophobicContact CE3-CD2 3.97Å; W240-L245 HydrophobicContact CE3-CG 4.38Å; W240-L245 HydrophobicContact CZ3-CD2 4.28Å; W240-L245 HydrophobicContact CZ3-CG 4.32Å
246Y98.3Very high95.9Very high31 Ų3138.5 Ų38.512%0.12218%0.18CC..EExtended strand (participates in β ladder)trans-124.6148.7175.2-63.8-88.3000111.1T227 T228 A239 F241 Q244 H250T227-Y246 HydrophobicContact CG2-CE1 4.45Å; T228-Y246 WeakPolarHBondContact OG1-CD1 3.18Å; T228-Y246 WeakPolarHBondContact OG1-CE1 3.45Å; A239-Y246 PolarHBondContact N-O 2.71Å; A239-Y246 PolarHBondContact O-N 3.09Å; F241-Y246 HydrophobicContact CB-CD2 3.89Å; F241-Y246 HydrophobicContact CB-CE2 3.99Å; F241-Y246 HydrophobicContact CD1-CE2 4.18Å; F241-Y246 WeakPolarHBondContact O-CE2 3.24Å; Q244-Y246 HydrophobicContact CB-CD2 4.42Å; Q244-Y246 HydrophobicContact CB-CE2 3.63Å; Y246-H250 HydrophobicContact CD1-CB 4.1Å
247C97.9Very high95.9Very high1 Ų139 Ų391%0.00719%0.185CC..  trans-70.4158.5159.369.70000109.2Q120 C226 L233 R249 H250 Y251Q120-C247 HydrophobicContact CB-CB 3.75Å; Q120-C247 HydrophobicContact CG-CB 3.83Å; C226-C247 HydrophobicContact CB-CB 4.18Å; C226-C247 PolarHBondContact SG-N 3.46Å; L233-C247 HydrophobicContact CD2-CB 3.87Å; C247-R249 PolarHBondContact O-N 2.8Å; C247-R249 VanDerWaalsContact O-N 3.16Å; C247-H250 PolarHBondContact O-N 3.43Å; C247-H250 VanDerWaalsContact O-N 3.13Å; C247-H250 PolarHBondContact SG-ND1 3.46Å; C247-Y251 WeakPolarHBondContact O-CB 3.2Å; C247-Y251 PolarHBondContact O-N 3.36Å
248L97.2Very high95.9Very high5 Ų539.4 Ų39.43%0.02619%0.186CC..Hα-helixtrans-61.1-31.3-174.2-56-170.5000112.7L55 Q120 I121 L165 I237 A239 G252L55-L248 HydrophobicContact CD1-CD1 4.12Å; L55-L248 HydrophobicContact CD2-CD1 3.52Å; L55-L248 HydrophobicContact CG-CD1 4.49Å; Q120-L248 WeakPolarHBondContact O-CB 3.29Å; Q120-L248 PolarHBondContact O-N 3.44Å; Q120-L248 VanDerWaalsContact O-N 3.12Å; I121-L248 HydrophobicContact CG1-CD1 4.09Å; I121-L248 HydrophobicContact CG1-CG 4.31Å; I121-L248 HydrophobicContact CG2-CD1 4.07Å; L165-L248 HydrophobicContact CD1-CD1 3.99Å; L165-L248 HydrophobicContact CD1-CD2 3.62Å; L165-L248 HydrophobicContact CD1-CG 4.41Å; I237-L248 HydrophobicContact CG2-CD1 4.31Å; A239-L248 HydrophobicContact CB-CD2 3.77Å; L248-G252 PolarHBondContact O-N 2.93Å
249R96.3Very high95.7Very high39 Ų3939.4 Ų39.415%0.14719%0.186CC..Hα-helixtrans-60.6-53173.1-175.1171-163.6-36.5-4.3113.5K119 Q120 P122 C247 G252 Q253 R258 D263K119-R249 WeakPolarHBondContact O-CB 3.42Å; K119-R249 WeakPolarHBondContact O-CD 3.12Å; Q120-R249 PolarHBondContact O-N 2.97Å; P122-R249 HydrophobicContact CG-CB 3.79Å; P122-R249 HydrophobicContact CG-CG 3.92Å; C247-R249 PolarHBondContact O-N 2.8Å; C247-R249 VanDerWaalsContact O-N 3.16Å; R249-G252 PolarHBondContact O-N 3.15Å; R249-Q253 VanDerWaalsContact NH1-NE2 3.11Å; R249-Q253 WeakPolarHBondContact O-CG 3.09Å; R249-Q253 PolarHBondContact O-N 3.4Å; R249-Q253 VanDerWaalsContact O-N 3.1Å; R249-R258 VanDerWaalsContact NH1-CD 3.32Å; R249-R258 VanDerWaalsContact NH1-NE 3.16Å; R249-R258 VanDerWaalsContact NH2-CD 3.32Å; R249-R258 PolarHBondContact O-NH2 3.13Å; R249-D263 IonicContact CZ-OD1 3.57Å; R249-D263 IonicContact CZ-OD2 3.92Å; R249-D263 IonicContact NE-OD2 3.29Å; R249-D263 IonicContact NH2-OD1 3.56Å; R249-D263 PolarHBondContact NH2-OD1 3.09Å; R249-D263 IonicContact NH2-OD2 3.83Å; R249-D263 PolarHBondContact NH2-OD2 3.01Å
250H98Very high95.4Very high28 Ų2842.6 Ų42.613%0.1321%0.206CC..Hα-helixtrans-74-31-178.1-68.2123.2000112C226 T228 C229 Y246 C247 Q253 S254C226-H250 PolarHBondContact SG-ND1 3.4Å; T228-H250 VanDerWaalsContact CB-CG 3.48Å; T228-H250 HydrophobicContact CG2-CB 4.38Å; T228-H250 VanDerWaalsContact CG2-CD2 3.46Å; T228-H250 WeakPolarHBondContact CG2-CD2 3.05Å; C229-H250 WeakPolarHBondContact CB-CE1 3.41Å; C229-H250 PolarHBondContact SG-CE1 2.62Å; Y246-H250 HydrophobicContact CD1-CB 4.1Å; C247-H250 PolarHBondContact O-N 3.43Å; C247-H250 VanDerWaalsContact O-N 3.13Å; C247-H250 PolarHBondContact SG-ND1 3.46Å; H250-Q253 PolarHBondContact CD2-OE1 2.74Å; H250-Q253 PolarHBondContact O-N 2.81Å; H250-S254 PolarHBondContact O-N 2.79Å; H250-S254 PolarHBondContact O-OG 3.24Å
251Y98Very high95.1Very high1 Ų141.8 Ų41.80%0.00421%0.205CC..Hα-helixtrans-57.2-50.1167166.4-95.9000111F156 R160 D164 A239 F241 C247 Q253 S254 I255F156-Y251 HydrophobicContact CE2-CD1 4.31Å; F156-Y251 AromaticContact CE2-CE1 3.72Å; F156-Y251 HydrophobicContact CE2-CE1 3.72Å; F156-Y251 HydrophobicContact CZ-CD1 4.04Å; F156-Y251 AromaticContact CZ-CE1 3.71Å; F156-Y251 HydrophobicContact CZ-CE1 3.71Å; R160-Y251 HydrophobicContact CB-CE1 3.78Å; R160-Y251 HydrophobicContact CG-CD1 4.21Å; R160-Y251 HydrophobicContact CG-CE1 3.57Å; D164-Y251 HydrophobicContact CB-CE2 3.63Å; D164-Y251 WeakPolarHBondContact OD2-CE2 3.35Å; D164-Y251 VanDerWaalsContact OD2-CZ 3.23Å; D164-Y251 PolarHBondContact OD2-OH 2.9Å; A239-Y251 HydrophobicContact CB-CD1 4.16Å; A239-Y251 HydrophobicContact CB-CD2 3.5Å; A239-Y251 VanDerWaalsContact CB-CD2 3.5Å; A239-Y251 HydrophobicContact CB-CE2 4.18Å; A239-Y251 HydrophobicContact CB-CG 3.46Å; A239-Y251 VanDerWaalsContact CB-CG 3.46Å; F241-Y251 HydrophobicContact CB-CD2 4.03Å; F241-Y251 HydrophobicContact CB-CE2 4.33Å; F241-Y251 HydrophobicContact CD2-CE2 4.45Å; F241-Y251 HydrophobicContact CG-CD2 4.48Å; C247-Y251 WeakPolarHBondContact O-CB 3.2Å; C247-Y251 PolarHBondContact O-N 3.36Å; Y251-Q253 VanDerWaalsContact C-N 3.31Å; Y251-Q253 PolarHBondContact O-N 2.94Å; Y251-S254 WeakPolarHBondContact O-CB 3.41Å; Y251-S254 PolarHBondContact O-N 3.32Å; Y251-I255 HydrophobicContact CD1-CD1 4.41Å; Y251-I255 HydrophobicContact CD2-CD1 3.99Å; Y251-I255 HydrophobicContact CE1-CD1 3.77Å; Y251-I255 HydrophobicContact CE2-CD1 3.33Å; Y251-I255 HydrophobicContact CG-CD1 4.5Å; Y251-I255 PolarHBondContact O-N 3.18Å; Y251-I255 VanDerWaalsContact OH-CD1 3.31Å; Y251-I255 WeakPolarHBondContact OH-CD1 3.49Å
252G96.9Very high94.8Very high0 Ų039.6 Ų39.60%020%0.196CC..Hα-helixtrans-55.6-46176.300000112.3L248 R249 S254 I255 R256L248-G252 PolarHBondContact O-N 2.93Å; R249-G252 PolarHBondContact O-N 3.15Å; G252-S254 PolarHBondContact O-N 3.45Å; G252-I255 PolarHBondContact O-N 2.96Å; G252-I255 VanDerWaalsContact O-N 3.13Å; G252-R256 PolarHBondContact O-N 3.2Å; G252-R256 VanDerWaalsContact O-O 3.12Å
253Q96.3Very high94.7Very high81 Ų8135 Ų3538%0.37917%0.171SC..Hα-helixtrans-66.3-22.3177.3-70.4175.4-76.600114.4R249 H250 Y251 I255 R256 R258R249-Q253 VanDerWaalsContact NH1-NE2 3.11Å; R249-Q253 WeakPolarHBondContact O-CG 3.09Å; R249-Q253 PolarHBondContact O-N 3.4Å; R249-Q253 VanDerWaalsContact O-N 3.1Å; H250-Q253 PolarHBondContact CD2-OE1 2.74Å; H250-Q253 PolarHBondContact O-N 2.81Å; Y251-Q253 VanDerWaalsContact C-N 3.31Å; Y251-Q253 PolarHBondContact O-N 2.94Å; Q253-I255 VanDerWaalsContact C-N 3.28Å; Q253-R256 WeakPolarHBondContact CA-O 3.37Å; Q253-R258 HydrophobicContact CG-CB 3.96Å
254S96.1Very high94.8Very high52 Ų5229.9 Ų29.936%0.36415%0.15SC..Hα-helixtrans-78.1-16.1176.2-57.40000112.4H250 Y251 G252H250-S254 PolarHBondContact O-N 2.79Å; H250-S254 PolarHBondContact O-OG 3.24Å; Y251-S254 WeakPolarHBondContact O-CB 3.41Å; Y251-S254 PolarHBondContact O-N 3.32Å; G252-S254 PolarHBondContact O-N 3.45Å
255I95.5Very high94.9Very high50 Ų5025.8 Ų25.826%0.25613%0.13SC..Hα-helixtrans-115-33.1-175.1-62174.8000112.2F156 F241 Y251 G252 Q253F156-I255 HydrophobicContact CD2-CG2 4.04Å; F156-I255 HydrophobicContact CE2-CB 4.15Å; F156-I255 HydrophobicContact CE2-CD1 4.17Å; F156-I255 HydrophobicContact CE2-CG2 4.18Å; F241-I255 HydrophobicContact CE2-CD1 4.44Å; F241-I255 HydrophobicContact CE2-CG1 4.25Å; F241-I255 HydrophobicContact CZ-CG1 4.37Å; Y251-I255 HydrophobicContact CD1-CD1 4.41Å; Y251-I255 HydrophobicContact CD2-CD1 3.99Å; Y251-I255 HydrophobicContact CE1-CD1 3.77Å; Y251-I255 HydrophobicContact CE2-CD1 3.33Å; Y251-I255 HydrophobicContact CG-CD1 4.5Å; Y251-I255 PolarHBondContact O-N 3.18Å; Y251-I255 VanDerWaalsContact OH-CD1 3.31Å; Y251-I255 WeakPolarHBondContact OH-CD1 3.49Å; G252-I255 PolarHBondContact O-N 2.96Å; G252-I255 VanDerWaalsContact O-N 3.13Å; Q253-I255 VanDerWaalsContact C-N 3.28Å
256R96Very high94.7Very high71 Ų7125.7 Ų25.727%0.26813%0.13SC..SBendtrans-135.9141.6179.5-69.8-65-177.5-93.34.7110.8E152 G252 Q253 L265 F267E152-R256 IonicContact OE2-NH2 3.09Å; E152-R256 PolarHBondContact OE2-NH2 3.29Å; E152-R256 VanDerWaalsContact OE2-NH2 3.07Å; G252-R256 PolarHBondContact O-N 3.2Å; G252-R256 VanDerWaalsContact O-O 3.12Å; Q253-R256 WeakPolarHBondContact CA-O 3.37Å; R256-L265 HydrophobicContact CB-CB 4.24Å; R256-L265 HydrophobicContact CB-CD2 4.21Å; R256-F267 HydrophobicContact CG-CD1 4.37Å; R256-F267 HydrophobicContact CG-CE1 4.03Å
257P96.5Very high94.6Very high23 Ų2324.7 Ų24.715%0.14913%0.126CC..  trans-61.3148.3173.821.8-25.7000110.3L265 I266 Y271 E278P257-L265 WeakPolarHBondContact O-CA 3.13Å; P257-I266 HydrophobicContact CB-CD1 4.32Å; P257-I266 HydrophobicContact CG-CB 4.16Å; P257-I266 HydrophobicContact CG-CD1 4.49Å; P257-I266 PolarHBondContact O-N 3.48Å; P257-Y271 HydrophobicContact CB-CE2 4.32Å; P257-Y271 HydrophobicContact CG-CD1 4.17Å; P257-Y271 HydrophobicContact CG-CE1 3.92Å; P257-Y271 HydrophobicContact CG-CE2 4.36Å; P257-Y271 HydrophobicContact CG-CG 4.5Å; P257-E278 WeakPolarHBondContact CA-OE2 3.5Å; P257-E278 HydrophobicContact CB-CB 4.23Å; P257-E278 HydrophobicContact CB-CG 4.17Å; P257-E278 WeakPolarHBondContact CB-OE2 3.2Å
258R95.1Very high94.2Very high11 Ų1125.9 Ų25.94%0.04213%0.134CC..BIsolated β-bridgetrans-114.4124.5179.3-173.1177-62.5-91.10.9110.3D125 R249 Q253 V260 D263 L265 E278D125-R258 IonicContact OD1-CZ 3.75Å; D125-R258 IonicContact OD1-NH1 3.24Å; D125-R258 PolarHBondContact OD1-NH1 2.52Å; D125-R258 IonicContact OD1-NH2 2.66Å; D125-R258 PolarHBondContact OD1-NH2 2.88Å; D125-R258 IonicContact OD2-CZ 2.89Å; D125-R258 IonicContact OD2-NH1 3.8Å; D125-R258 PolarHBondContact OD2-NH1 2.9Å; D125-R258 IonicContact OD2-NH2 3.69Å; D125-R258 PolarHBondContact OD2-NH2 2.84Å; R249-R258 VanDerWaalsContact NH1-CD 3.32Å; R249-R258 VanDerWaalsContact NH1-NE 3.16Å; R249-R258 VanDerWaalsContact NH2-CD 3.32Å; R249-R258 PolarHBondContact O-NH2 3.13Å; Q253-R258 HydrophobicContact CG-CB 3.96Å; R258-V260 PolarHBondContact O-N 3.09Å; R258-V260 VanDerWaalsContact O-N 3.13Å; R258-D263 WeakPolarHBondContact CD-OD1 3.43Å; R258-D263 PolarHBondContact NH1-O 3.05Å; R258-L265 HydrophobicContact CB-CD2 4.2Å; R258-E278 PolarHBondContact N-OE2 3.46Å; R258-E278 VanDerWaalsContact N-OE2 3.12Å
259C93.4Very high93.9Very high0 Ų032.8 Ų32.80%017%0.167CC..  trans-66.6113.1177.2177.60000110.6T261 C262 D263 H264 I266 E278 H280 H283C259-T261 PolarHBondContact O-N 3.47Å; C259-C262 VanDerWaalsContact CB-SG 3.58Å; C259-C262 PolarHBondContact O-N 3.42Å; C259-D263 WeakPolarHBondContact O-CA 3.45Å; C259-D263 PolarHBondContact O-N 3.45Å; C259-H264 PolarHBondContact N-O 3.41Å; C259-I266 HydrophobicContact CB-CD1 3.97Å; C259-I266 HydrophobicContact CB-CG1 3.89Å; C259-E278 CarbonylContact C-O 3.54Å; C259-E278 VanDerWaalsContact CA-O 3.23Å; C259-E278 WeakPolarHBondContact CA-O 3.14Å; C259-H280 VanDerWaalsContact CB-CE1 3.43Å; C259-H280 WeakPolarHBondContact CB-CE1 3.28Å; C259-H280 WeakPolarHBondContact CB-ND1 3.44Å; C259-H280 PolarHBondContact SG-ND1 3.31Å; C259-H280 VanDerWaalsContact SG-ND1 3.4Å; C259-H283 PolarHBondContact SG-ND1 3.35Å
260V90.7Very high93.6Very high67 Ų6738.1 Ų38.141%0.40619%0.193SC..THydrogen-bonded Turntrans-60.7-29.6178.669.30000112.3R258 Q277 E278 H279R258-V260 PolarHBondContact O-N 3.09Å; R258-V260 VanDerWaalsContact O-N 3.13Å; V260-Q277 HydrophobicContact CB-CB 4.38Å; V260-Q277 HydrophobicContact CG1-CB 3.88Å; V260-Q277 HydrophobicContact CG1-CG 4.39Å; V260-E278 PolarHBondContact N-O 3.29Å; V260-H279 WeakPolarHBondContact CG1-CE1 3.48Å; V260-H279 WeakPolarHBondContact CG1-ND1 3.43Å
261T89.5Confident93.3Very high22 Ų2241.4 Ų41.414%0.13521%0.205CC..THydrogen-bonded Turntrans-78.1-38.5-175.3-33.70000113.1W26 R27 M28 C259 H279 H283W26-T261 HydrophobicContact CE3-CG2 4.16Å; W26-T261 HydrophobicContact CH2-CG2 4.08Å; W26-T261 HydrophobicContact CZ3-CG2 3.37Å; R27-T261 CarbonylContact C-O 3.52Å; R27-T261 WeakPolarHBondContact CA-O 3.35Å; R27-T261 HydrophobicContact CB-CG2 4.24Å; R27-T261 HydrophobicContact CG-CG2 3.85Å; M28-T261 WeakPolarHBondContact CB-O 3.41Å; M28-T261 PolarHBondContact N-O 3.06Å; C259-T261 PolarHBondContact O-N 3.47Å; T261-H279 PolarHBondContact OG1-ND1 2.76Å; T261-H283 PolarHBondContact OG1-O 3.18Å
262C88.4Confident93.1Very high4 Ų442.2 Ų42.23%0.02721%0.21CC..THydrogen-bonded Turntrans-112.1-5.5-178.673.10000113.9W26 M28 C259 H264 H280 H283W26-C262 WeakPolarHBondContact O-CB 3.42Å; M28-C262 VanDerWaalsContact CG-O 3.28Å; M28-C262 WeakPolarHBondContact CG-O 3.15Å; C259-C262 VanDerWaalsContact CB-SG 3.58Å; C259-C262 PolarHBondContact O-N 3.42Å; C262-H264 PolarHBondContact O-CE1 3.28Å; C262-H264 PolarHBondContact O-N 2.81Å; C262-H264 PolarHBondContact O-ND1 3.05Å; C262-H280 PolarHBondContact SG-CE1 3.22Å; C262-H280 PolarHBondContact SG-ND1 2.95Å; C262-H280 VanDerWaalsContact SG-ND1 3.38Å; C262-H283 WeakPolarHBondContact CB-ND1 3.28Å; C262-H283 PolarHBondContact SG-CE1 3.33Å; C262-H283 PolarHBondContact SG-ND1 3Å
263D88.9Confident93Very high23 Ų2351.6 Ų51.612%0.12325%0.246CC..  trans59.518.3-176.1-145.738.8000117.1M1 M28 Q124 R249 R258 C259M1-D263 HydrophobicContact CE-CB 4.1Å; M1-D263 WeakPolarHBondContact CE-OD2 2.86Å; M28-D263 HydrophobicContact CE-CB 4.26Å; M28-D263 HydrophobicContact CG-CB 3.92Å; Q124-D263 PolarHBondContact NE2-O 2.87Å; R249-D263 IonicContact CZ-OD1 3.57Å; R249-D263 IonicContact CZ-OD2 3.92Å; R249-D263 IonicContact NE-OD2 3.29Å; R249-D263 IonicContact NH2-OD1 3.56Å; R249-D263 PolarHBondContact NH2-OD1 3.09Å; R249-D263 IonicContact NH2-OD2 3.83Å; R249-D263 PolarHBondContact NH2-OD2 3.01Å; R258-D263 WeakPolarHBondContact CD-OD1 3.43Å; R258-D263 PolarHBondContact NH1-O 3.05Å; C259-D263 WeakPolarHBondContact O-CA 3.45Å; C259-D263 PolarHBondContact O-N 3.45Å
264H91.1Very high92.8Very high22 Ų2248.3 Ų48.310%0.10223%0.232CC..  trans-93147.4174.3-65.364.1000111.2C259 C262C259-H264 PolarHBondContact N-O 3.41Å; C262-H264 PolarHBondContact O-CE1 3.28Å; C262-H264 PolarHBondContact O-N 2.81Å; C262-H264 PolarHBondContact O-ND1 3.05Å
265L95Very high92.5Very high6 Ų648.9 Ų48.93%0.03123%0.23CC..BIsolated β-bridgetrans-63.1137165.7-64.6175.7000109.3F156 R256 P257 R258 F267F156-L265 HydrophobicContact CE1-CD1 3.83Å; F156-L265 HydrophobicContact CE2-CD1 4.38Å; F156-L265 HydrophobicContact CZ-CD1 3.75Å; R256-L265 HydrophobicContact CB-CB 4.24Å; R256-L265 HydrophobicContact CB-CD2 4.21Å; P257-L265 WeakPolarHBondContact O-CA 3.13Å; R258-L265 HydrophobicContact CB-CD2 4.2Å; L265-F267 HydrophobicContact CB-CD2 4.37Å; L265-F267 HydrophobicContact CB-CE2 3.72Å; L265-F267 HydrophobicContact CB-CZ 4.15Å; L265-F267 HydrophobicContact CD1-CZ 4.33Å; L265-F267 WeakPolarHBondContact O-CD2 3.3Å
266I94.6Very high92.2Very high2 Ų255.9 Ų55.91%0.0126%0.261CS..  trans-92.3113.8-178.6-50.3171.2000108P257 C259 Y271 E278P257-I266 HydrophobicContact CB-CD1 4.32Å; P257-I266 HydrophobicContact CG-CB 4.16Å; P257-I266 HydrophobicContact CG-CD1 4.49Å; P257-I266 PolarHBondContact O-N 3.48Å; C259-I266 HydrophobicContact CB-CD1 3.97Å; C259-I266 HydrophobicContact CB-CG1 3.89Å; I266-Y271 HydrophobicContact CD1-CD2 4.41Å; I266-Y271 HydrophobicContact CD1-CG 4.36Å; I266-E278 HydrophobicContact CD1-CB 4.29Å
267F94.7Very high92.1Very high11 Ų1156.7 Ų56.75%0.04827%0.268CS..  trans-97.4-8.3177.5-71.3-82.2000113.5P128 I132 E149 E152 A153 F156 R256 L265P128-F267 HydrophobicContact CB-CE2 3.65Å; P128-F267 HydrophobicContact CB-CZ 3.99Å; P128-F267 HydrophobicContact CG-CE2 4.26Å; P128-F267 HydrophobicContact CG-CZ 4.08Å; I132-F267 HydrophobicContact CD1-CB 4.37Å; I132-F267 HydrophobicContact CD1-CD2 3.61Å; I132-F267 HydrophobicContact CD1-CE2 4.26Å; I132-F267 HydrophobicContact CD1-CG 4.22Å; E149-F267 HydrophobicContact CB-CB 4.26Å; E149-F267 HydrophobicContact CG-CB 4.47Å; E152-F267 HydrophobicContact CB-CB 4.48Å; E152-F267 HydrophobicContact CB-CD1 3.98Å; A153-F267 VanDerWaalsContact CA-CE1 3.48Å; A153-F267 HydrophobicContact CB-CD1 4.12Å; A153-F267 HydrophobicContact CB-CD2 4.04Å; A153-F267 HydrophobicContact CB-CE1 4.15Å; A153-F267 HydrophobicContact CB-CE2 4.03Å; A153-F267 HydrophobicContact CB-CG 4.06Å; A153-F267 HydrophobicContact CB-CZ 4.09Å; F156-F267 HydrophobicContact CB-CE1 3.63Å; F156-F267 HydrophobicContact CB-CZ 4.04Å; F156-F267 HydrophobicContact CD1-CE1 4.4Å; F156-F267 AromaticContact CD1-CZ 3.96Å; F156-F267 HydrophobicContact CD1-CZ 3.96Å; F156-F267 AromaticContact CG-CE1 3.99Å; F156-F267 HydrophobicContact CG-CE1 3.99Å; F156-F267 HydrophobicContact CG-CZ 4.01Å; R256-F267 HydrophobicContact CG-CD1 4.37Å; R256-F267 HydrophobicContact CG-CE1 4.03Å; L265-F267 HydrophobicContact CB-CD2 4.37Å; L265-F267 HydrophobicContact CB-CE2 3.72Å; L265-F267 HydrophobicContact CB-CZ 4.15Å; L265-F267 HydrophobicContact CD1-CZ 4.33Å; L265-F267 WeakPolarHBondContact O-CD2 3.3Å
268S91Very high92.1Very high25 Ų2558.8 Ų58.818%0.17528%0.276CS..SBendtrans-69.7144.1174-145.80000110.8E149 E270E149-S268 WeakPolarHBondContact OE1-CB 3.48Å; E149-S268 PolarHBondContact OE1-OG 2.82Å; S268-E270 VanDerWaalsContact C-N 3.26Å; S268-E270 WeakPolarHBondContact CB-O 3.28Å; S268-E270 PolarHBondContact O-N 2.79Å
269E89.4Confident92Very high150 Ų15058.6 Ų58.670%0.70128%0.276SS*.SBendtrans-65.9-32.6176.1-66.7-178.8-176.500111.7N148N148-E269 PolarHBondContact ND2-OE1 2.78Å
270E90.5Very high91.9Very high152 Ų15260.3 Ų60.371%0.7128%0.284SS*.  trans-104.7132177.2-63.3-174165.600110.8S268 T281S268-E270 VanDerWaalsContact C-N 3.26Å; S268-E270 WeakPolarHBondContact CB-O 3.28Å; S268-E270 PolarHBondContact O-N 2.79Å; E270-T281 HydrophobicContact CB-CG2 4.34Å
271Y92.8Very high91.6Very high97 Ų9760.4 Ų60.438%0.3828%0.284SS..  trans-147.2163.1175.166.6-88.5000110.6P257 I266 E278 H279P257-Y271 HydrophobicContact CB-CE2 4.32Å; P257-Y271 HydrophobicContact CG-CD1 4.17Å; P257-Y271 HydrophobicContact CG-CE1 3.92Å; P257-Y271 HydrophobicContact CG-CE2 4.36Å; P257-Y271 HydrophobicContact CG-CG 4.5Å; I266-Y271 HydrophobicContact CD1-CD2 4.41Å; I266-Y271 HydrophobicContact CD1-CG 4.36Å; Y271-E278 HydrophobicContact CD2-CB 4.44Å; Y271-E278 HydrophobicContact CE2-CB 4.47Å; Y271-E278 HydrophobicContact CE2-CG 4.12Å; Y271-H279 WeakPolarHBondContact CB-O 3.46Å
272T93.8Very high91.4Very high17 Ų1761 Ų6110%0.10430%0.295CS..EExtended strand (participates in β ladder)trans-98.9123-177.5-59.90000110.1A274 H279 F284 T294T272-A274 HydrophobicContact CG2-CB 4.31Å; T272-H279 PolarHBondContact N-O 3.34Å; T272-H279 PolarHBondContact O-N 2.86Å; T272-F284 HydrophobicContact CG2-CB 3.86Å; T272-F284 HydrophobicContact CG2-CD1 4.23Å; T272-F284 HydrophobicContact CG2-CG 4.22Å; T272-T294 HydrophobicContact CG2-CG2 4.35Å; T272-T294 WeakPolarHBondContact OG1-CG2 3.42Å; T272-T294 PolarHBondContact OG1-OG1 3.25Å; T272-T294 VanDerWaalsContact OG1-OG1 3.11Å
273R94.7Very high91.5Very high198 Ų19862.6 Ų62.675%0.74730%0.302SS*.EExtended strand (participates in β ladder)trans-102.4112.8167.9-168.8174.165.4-179.20.6109.3Q277R273-Q277 CarbonylContact C-O 3.59Å; R273-Q277 VanDerWaalsContact CA-O 3.3Å; R273-Q277 WeakPolarHBondContact CA-O 3.46Å
274A91.7Very high91.6Very high11 Ų1161.9 Ų61.99%0.09130%0.298CS..EExtended strand (participates in β ladder)trans-139.1142.9179.900000109T272 E276 Q277 F284T272-A274 HydrophobicContact CG2-CB 4.31Å; A274-E276 PolarHBondContact O-N 2.85Å; A274-Q277 PolarHBondContact N-O 3.21Å; A274-Q277 CarbonylContact O-C 3.42Å; A274-Q277 WeakPolarHBondContact O-CA 3.42Å; A274-Q277 PolarHBondContact O-N 3.2Å; A274-Q277 VanDerWaalsContact O-O 3.05Å; A274-F284 HydrophobicContact CB-CD1 3.93Å; A274-F284 HydrophobicContact CB-CD2 3.58Å; A274-F284 HydrophobicContact CB-CE1 3.83Å; A274-F284 HydrophobicContact CB-CE2 3.48Å; A274-F284 VanDerWaalsContact CB-CE2 3.48Å; A274-F284 HydrophobicContact CB-CG 3.82Å; A274-F284 HydrophobicContact CB-CZ 3.62Å
275M88.5Confident91.7Very high65 Ų6561 Ų6132%0.3229%0.294SS..THydrogen-bonded Turntrans52.638.6179.7-52.1179.265.600113.7Q277 F284 L300 D303M275-Q277 PolarHBondContact O-N 2.76Å; M275-F284 HydrophobicContact CG-CE2 4.46Å; M275-F284 HydrophobicContact SD-CE2 4.26Å; M275-L300 HydrophobicContact CE-CD1 4.23Å; M275-L300 HydrophobicContact CE-CD2 3.66Å; M275-L300 HydrophobicContact CG-CD2 4.39Å; M275-L300 HydrophobicContact SD-CD2 3.5Å; M275-L300 WeakPolarHBondContact SD-CD2 3.5Å; M275-D303 WeakPolarHBondContact CE-O 3.48Å
276E91Very high91.7Very high197 Ų19760.7 Ų60.792%0.92129%0.293SS*.THydrogen-bonded Turntrans60.313.5-175.6-53.1-178.1168.600114.7A274A274-E276 PolarHBondContact O-N 2.85Å
277Q93.2Very high91.4Very high88 Ų8862.5 Ų62.541%0.41130%0.301SS..EExtended strand (participates in β ladder)trans-116.9156.1179.4-66.1174.4-4.800110.7V260 R273 A274 M275V260-Q277 HydrophobicContact CB-CB 4.38Å; V260-Q277 HydrophobicContact CG1-CB 3.88Å; V260-Q277 HydrophobicContact CG1-CG 4.39Å; R273-Q277 CarbonylContact C-O 3.59Å; R273-Q277 VanDerWaalsContact CA-O 3.3Å; R273-Q277 WeakPolarHBondContact CA-O 3.46Å; A274-Q277 PolarHBondContact N-O 3.21Å; A274-Q277 CarbonylContact O-C 3.42Å; A274-Q277 WeakPolarHBondContact O-CA 3.42Å; A274-Q277 PolarHBondContact O-N 3.2Å; A274-Q277 VanDerWaalsContact O-O 3.05Å; M275-Q277 PolarHBondContact O-N 2.76Å
278E95.6Very high91.2Very high66 Ų6663.7 Ų63.731%0.30831%0.311SS..EExtended strand (participates in β ladder)trans-103.9137.9-178.8-61169.3155.900109.2P257 R258 C259 V260 I266 Y271P257-E278 WeakPolarHBondContact CA-OE2 3.5Å; P257-E278 HydrophobicContact CB-CB 4.23Å; P257-E278 HydrophobicContact CB-CG 4.17Å; P257-E278 WeakPolarHBondContact CB-OE2 3.2Å; R258-E278 PolarHBondContact N-OE2 3.46Å; R258-E278 VanDerWaalsContact N-OE2 3.12Å; C259-E278 CarbonylContact C-O 3.54Å; C259-E278 VanDerWaalsContact CA-O 3.23Å; C259-E278 WeakPolarHBondContact CA-O 3.14Å; V260-E278 PolarHBondContact N-O 3.29Å; I266-E278 HydrophobicContact CD1-CB 4.29Å; Y271-E278 HydrophobicContact CD2-CB 4.44Å; Y271-E278 HydrophobicContact CE2-CB 4.47Å; Y271-E278 HydrophobicContact CE2-CG 4.12Å
279H93.5Very high91.3Very high8 Ų865.5 Ų65.54%0.03732%0.323CS..EExtended strand (participates in β ladder)trans-140.8148.3-179-49.6-98000110.1V260 T261 Y271 T272 H283 F284V260-H279 WeakPolarHBondContact CG1-CE1 3.48Å; V260-H279 WeakPolarHBondContact CG1-ND1 3.43Å; T261-H279 PolarHBondContact OG1-ND1 2.76Å; Y271-H279 WeakPolarHBondContact CB-O 3.46Å; T272-H279 PolarHBondContact N-O 3.34Å; T272-H279 PolarHBondContact O-N 2.86Å; H279-H283 HydrophobicContact CB-CB 4.3Å; H279-F284 HydrophobicContact CB-CB 3.98Å; H279-F284 AromaticContact NE2-CD2 3.74Å
280H90.6Very high91.3Very high36 Ų3661.2 Ų61.217%0.16731%0.305CS..  trans-57.3153.5160.2-62.192.1000109.6C259 C262 G282 H283C259-H280 VanDerWaalsContact CB-CE1 3.43Å; C259-H280 WeakPolarHBondContact CB-CE1 3.28Å; C259-H280 WeakPolarHBondContact CB-ND1 3.44Å; C259-H280 PolarHBondContact SG-ND1 3.31Å; C259-H280 VanDerWaalsContact SG-ND1 3.4Å; C262-H280 PolarHBondContact SG-CE1 3.22Å; C262-H280 PolarHBondContact SG-ND1 2.95Å; C262-H280 VanDerWaalsContact SG-ND1 3.38Å; H280-G282 PolarHBondContact O-N 3.34Å; H280-H283 HydrophobicContact CB-CB 4.04Å; H280-H283 AromaticContact CG-ND1 3.77Å; H280-H283 AromaticContact ND1-CE1 3.59Å; H280-H283 AromaticContact ND1-ND1 3.21Å; H280-H283 PolarHBondContact ND1-ND1 3.34Å; H280-H283 PolarHBondContact O-N 3.17Å
281T85.2Confident91.3Very high68 Ų6857.5 Ų57.542%0.41729%0.292SS..THydrogen-bonded Turntrans-56.7-20.5-177.452.20000114.5E270 S292 T294E270-T281 HydrophobicContact CB-CG2 4.34Å; T281-S292 PolarHBondContact O-OG 3.09Å; T281-T294 WeakPolarHBondContact O-CB 3.36Å; T281-T294 PolarHBondContact O-OG1 3.36Å
282G84.3Confident91.3Very high36 Ų3654.9 Ų54.937%0.37129%0.288SS..THydrogen-bonded Turntrans-99.3-8.8172.100000115.9H280H280-G282 PolarHBondContact O-N 3.34Å
283H90.6Very high91.3Very high37 Ų3754.2 Ų54.217%0.17128%0.284CS..THydrogen-bonded Turntrans-99.4-9.5-167.9-71.8-173.1000114.5W26 C259 T261 C262 H279 H280 A285W26-H283 HydrophobicContact CE3-CB 4.26Å; W26-H283 AromaticContact CE3-CD2 3.6Å; W26-H283 AromaticContact CE3-CG 3.77Å; W26-H283 AromaticContact CE3-NE2 3.98Å; W26-H283 HydrophobicContact CZ3-CB 3.82Å; W26-H283 AromaticContact CZ3-CD2 3.93Å; W26-H283 AromaticContact CZ3-CG 3.85Å; C259-H283 PolarHBondContact SG-ND1 3.35Å; T261-H283 PolarHBondContact OG1-O 3.18Å; C262-H283 WeakPolarHBondContact CB-ND1 3.28Å; C262-H283 PolarHBondContact SG-CE1 3.33Å; C262-H283 PolarHBondContact SG-ND1 3Å; H279-H283 HydrophobicContact CB-CB 4.3Å; H280-H283 HydrophobicContact CB-CB 4.04Å; H280-H283 AromaticContact CG-ND1 3.77Å; H280-H283 AromaticContact ND1-CE1 3.59Å; H280-H283 AromaticContact ND1-ND1 3.21Å; H280-H283 PolarHBondContact ND1-ND1 3.34Å; H280-H283 PolarHBondContact O-N 3.17Å; H283-A285 PolarHBondContact O-N 3.1Å
284F92.9Very high91.1Very high7 Ų747 Ų473%0.03126%0.262CS..SBendtrans-82.695.5162.3-177.1-115.1000107.7T272 A274 M275 H279 L293 Y298 P305T272-F284 HydrophobicContact CG2-CB 3.86Å; T272-F284 HydrophobicContact CG2-CD1 4.23Å; T272-F284 HydrophobicContact CG2-CG 4.22Å; A274-F284 HydrophobicContact CB-CD1 3.93Å; A274-F284 HydrophobicContact CB-CD2 3.58Å; A274-F284 HydrophobicContact CB-CE1 3.83Å; A274-F284 HydrophobicContact CB-CE2 3.48Å; A274-F284 VanDerWaalsContact CB-CE2 3.48Å; A274-F284 HydrophobicContact CB-CG 3.82Å; A274-F284 HydrophobicContact CB-CZ 3.62Å; M275-F284 HydrophobicContact CG-CE2 4.46Å; M275-F284 HydrophobicContact SD-CE2 4.26Å; H279-F284 HydrophobicContact CB-CB 3.98Å; H279-F284 AromaticContact NE2-CD2 3.74Å; F284-L293 HydrophobicContact CD1-CB 3.57Å; F284-L293 HydrophobicContact CE1-CB 3.54Å; F284-L293 HydrophobicContact CE1-CD1 4.25Å; F284-L293 HydrophobicContact CG-CB 4.49Å; F284-L293 HydrophobicContact CZ-CB 4.44Å; F284-L293 HydrophobicContact CZ-CD1 4.37Å; F284-L293 PolarHBondContact O-N 3.35Å; F284-Y298 AromaticContact CE1-CD1 3.92Å; F284-Y298 HydrophobicContact CE1-CD1 3.92Å; F284-Y298 AromaticContact CE1-CE1 3.66Å; F284-Y298 HydrophobicContact CE1-CE1 3.66Å; F284-Y298 HydrophobicContact CE1-CG 4.48Å; F284-Y298 AromaticContact CE1-CZ 3.99Å; F284-Y298 HydrophobicContact CZ-CD1 4.21Å; F284-Y298 HydrophobicContact CZ-CD2 4.29Å; F284-Y298 AromaticContact CZ-CE1 3.81Å; F284-Y298 HydrophobicContact CZ-CE1 3.81Å; F284-Y298 AromaticContact CZ-CE2 3.89Å; F284-Y298 HydrophobicContact CZ-CE2 3.89Å; F284-Y298 HydrophobicContact CZ-CG 4.45Å; F284-Y298 AromaticContact CZ-CZ 3.63Å; F284-P305 HydrophobicContact CE2-CB 4.12Å; F284-P305 HydrophobicContact CE2-CG 4.02Å; F284-P305 HydrophobicContact CZ-CB 4.03Å; F284-P305 HydrophobicContact CZ-CG 4.42Å
285A92.5Very high91Very high3 Ų350.4 Ų50.43%0.02530%0.298CS..BIsolated β-bridgetrans-138155.7-167.600000113.4W26 R27 H283 H287 D290 V291W26-A285 HydrophobicContact CH2-CB 3.72Å; W26-A285 HydrophobicContact CZ2-CB 4.04Å; R27-A285 PolarHBondContact NH2-O 2.85Å; H283-A285 PolarHBondContact O-N 3.1Å; A285-H287 PolarHBondContact O-N 3.06Å; A285-D290 WeakPolarHBondContact CB-O 3.48Å; A285-V291 CarbonylContact C-O 3.58Å; A285-V291 VanDerWaalsContact CA-O 3.22Å; A285-V291 WeakPolarHBondContact CA-O 3.14Å; A285-V291 WeakPolarHBondContact CB-O 3.4Å
286C93.7Very high91.1Very high0 Ų053.4 Ų53.40%031%0.312CS..  trans-57.1127.7-178.7176.90000111.2R27 S288 C289 D290 V291 L293 P305 C307R27-C286 PolarHBondContact NH2-O 3.18Å; C286-S288 PolarHBondContact O-N 3.32Å; C286-S288 VanDerWaalsContact O-N 3.1Å; C286-S288 PolarHBondContact SG-N 3.36Å; C286-S288 VanDerWaalsContact SG-N 3.37Å; C286-C289 PolarHBondContact O-N 3.08Å; C286-D290 WeakPolarHBondContact O-CA 3.39Å; C286-D290 PolarHBondContact O-N 3.14Å; C286-V291 HydrophobicContact CB-CG1 3.88Å; C286-V291 PolarHBondContact N-O 2.95Å; C286-L293 HydrophobicContact CB-CD1 4.38Å; C286-L293 HydrophobicContact CB-CD2 4.22Å; C286-L293 HydrophobicContact CB-CG 4.38Å; C286-P305 CarbonylContact C-O 3.59Å; C286-P305 WeakPolarHBondContact CA-O 3.47Å; C286-C307 HydrophobicContact CB-CB 4.01Å; C286-C307 PolarHBondContact SG-N 3.5Å
287H89.8Confident91.1Very high40 Ų4051.3 Ų51.319%0.18530%0.295CS..THydrogen-bonded Turntrans-55.8-29.6178.4-174.7101.6000113.1H34 A285 E304 P305H34-H287 AromaticContact CG-NE2 3.96Å; H34-H287 AromaticContact ND1-CE1 3.95Å; H34-H287 AromaticContact ND1-NE2 3.72Å; A285-H287 PolarHBondContact O-N 3.06Å; H287-E304 HydrophobicContact CB-CB 4.23Å; H287-E304 IonicContact CD2-OE2 2.85Å; H287-E304 VanDerWaalsContact CE1-CD 3.4Å; H287-E304 IonicContact CE1-OE1 2.8Å; H287-E304 PolarHBondContact CE1-OE1 3Å; H287-E304 IonicContact CE1-OE2 3.54Å; H287-E304 IonicContact CG-OE2 3.45Å; H287-E304 IonicContact ND1-OE1 2.68Å; H287-E304 PolarHBondContact ND1-OE1 3.21Å; H287-E304 IonicContact ND1-OE2 3.68Å; H287-E304 IonicContact NE2-OE1 2.82Å; H287-E304 IonicContact NE2-OE2 3.08Å; H287-P305 PolarHBondContact N-O 3.46Å
288S90.2Very high91.1Very high37 Ų3751 Ų5126%0.25929%0.291SS..THydrogen-bonded Turntrans-88.4-31.5-174.7-60.70000115C286 H306 C310 K314C286-S288 PolarHBondContact O-N 3.32Å; C286-S288 VanDerWaalsContact O-N 3.1Å; C286-S288 PolarHBondContact SG-N 3.36Å; C286-S288 VanDerWaalsContact SG-N 3.37Å; S288-H306 PolarHBondContact OG-ND1 3.18Å; S288-H306 VanDerWaalsContact OG-ND1 3.13Å; S288-C310 VanDerWaalsContact CB-SG 3.57Å; S288-K314 WeakPolarHBondContact OG-CE 3.32Å; S288-K314 PolarHBondContact OG-NZ 2.87Å
289C92Very high90.9Very high63 Ų6349.8 Ų49.843%0.42629%0.286SS..THydrogen-bonded Turntrans-139.15.2-169.1710000115C286 V291 C310C286-C289 PolarHBondContact O-N 3.08Å; C289-V291 PolarHBondContact O-N 3.46Å; C289-V291 VanDerWaalsContact SG-CG1 3.51Å; C289-C310 PolarHBondContact SG-SG 2.87Å
290D89.9Confident90.9Very high60 Ų6053.3 Ų53.332%0.32131%0.305SS..  trans60.67.9177.9-62-36.8000116.8H24 W26 R27 A285 C286 S292H24-D290 IonicContact CE1-OD1 3.4Å; H24-D290 IonicContact CE1-OD2 3.39Å; H24-D290 PolarHBondContact CE1-OD2 2.68Å; H24-D290 VanDerWaalsContact CE1-OD2 3.27Å; H24-D290 IonicContact NE2-OD1 3.56Å; H24-D290 IonicContact NE2-OD2 3.47Å; H24-D290 PolarHBondContact NE2-OD2 3.14Å; H24-D290 VanDerWaalsContact NE2-OD2 3.1Å; W26-D290 HydrophobicContact CZ2-CB 4.01Å; R27-D290 IonicContact CZ-OD1 3.6Å; R27-D290 IonicContact NE-OD1 3.72Å; R27-D290 PolarHBondContact NE-OD1 2.63Å; R27-D290 IonicContact NH2-OD1 3.31Å; R27-D290 PolarHBondContact NH2-OD1 3.05Å; A285-D290 WeakPolarHBondContact CB-O 3.48Å; C286-D290 WeakPolarHBondContact O-CA 3.39Å; C286-D290 PolarHBondContact O-N 3.14Å; D290-S292 PolarHBondContact O-N 3.34Å
291V91.3Very high90.9Very high74 Ų7456.3 Ų56.345%0.44832%0.315SS..  trans-64131.8172.175.50000109.9A285 C286 C289 L293 C307A285-V291 CarbonylContact C-O 3.58Å; A285-V291 VanDerWaalsContact CA-O 3.22Å; A285-V291 WeakPolarHBondContact CA-O 3.14Å; A285-V291 WeakPolarHBondContact CB-O 3.4Å; C286-V291 HydrophobicContact CB-CG1 3.88Å; C286-V291 PolarHBondContact N-O 2.95Å; C289-V291 PolarHBondContact O-N 3.46Å; C289-V291 VanDerWaalsContact SG-CG1 3.51Å; V291-L293 HydrophobicContact CG1-CD2 4.47Å; V291-L293 PolarHBondContact O-N 3.02Å; V291-C307 HydrophobicContact CG1-CB 3.84Å
292S92Very high91Very high42 Ų4259.5 Ų59.529%0.29433%0.329SS..BIsolated β-bridgetrans-57.4131.31751800000110.2T281 D290 T294T281-S292 PolarHBondContact O-OG 3.09Å; D290-S292 PolarHBondContact O-N 3.34Å; S292-T294 WeakPolarHBondContact OG-CB 3.4Å; S292-T294 PolarHBondContact OG-N 3.31Å; S292-T294 PolarHBondContact OG-OG1 3.25Å
293L94.1Very high91.2Very high3 Ų364.3 Ų64.32%0.01635%0.346CS..  trans-99-0.1176.3-63.4178.1000111.8F284 C286 V291 G295 Q296 Y298 P305 C307F284-L293 HydrophobicContact CD1-CB 3.57Å; F284-L293 HydrophobicContact CE1-CB 3.54Å; F284-L293 HydrophobicContact CE1-CD1 4.25Å; F284-L293 HydrophobicContact CG-CB 4.49Å; F284-L293 HydrophobicContact CZ-CB 4.44Å; F284-L293 HydrophobicContact CZ-CD1 4.37Å; F284-L293 PolarHBondContact O-N 3.35Å; C286-L293 HydrophobicContact CB-CD1 4.38Å; C286-L293 HydrophobicContact CB-CD2 4.22Å; C286-L293 HydrophobicContact CB-CG 4.38Å; V291-L293 HydrophobicContact CG1-CD2 4.47Å; V291-L293 PolarHBondContact O-N 3.02Å; L293-G295 PolarHBondContact O-N 3.12Å; L293-Q296 PolarHBondContact O-N 3.34Å; L293-Y298 HydrophobicContact CD1-CG 4.23Å; L293-P305 HydrophobicContact CD1-CB 3.65Å; L293-P305 HydrophobicContact CD1-CG 4.29Å; L293-C307 HydrophobicContact CD2-CB 3.7Å
294T90.7Very high91.1Very high46 Ų4666 Ų6628%0.28235%0.354SS..THydrogen-bonded Turntrans-58.6119.8176.1-59.30000110.1T272 T281 S292 Q296T272-T294 HydrophobicContact CG2-CG2 4.35Å; T272-T294 WeakPolarHBondContact OG1-CG2 3.42Å; T272-T294 PolarHBondContact OG1-OG1 3.25Å; T272-T294 VanDerWaalsContact OG1-OG1 3.11Å; T281-T294 WeakPolarHBondContact O-CB 3.36Å; T281-T294 PolarHBondContact O-OG1 3.36Å; S292-T294 WeakPolarHBondContact OG-CB 3.4Å; S292-T294 PolarHBondContact OG-N 3.31Å; S292-T294 PolarHBondContact OG-OG1 3.25Å; T294-Q296 PolarHBondContact O-N 3.23Å
295G88.4Confident91.2Very high83 Ų8366.7 Ų66.786%0.85636%0.359SS*.THydrogen-bonded Turntrans69.95-176.200000115.2L293L293-G295 PolarHBondContact O-N 3.12Å
296Q90.8Very high91.2Very high128 Ų12866.8 Ų66.860%0.59836%0.359SS*.SBendtrans-105.1155.3179.6-59.6-62.7-29.800111.2L293 T294L293-Q296 PolarHBondContact O-N 3.34Å; T294-Q296 PolarHBondContact O-N 3.23Å
297R91.9Very high91.3Very high152 Ų15267.5 Ų67.557%0.57436%0.364SS*.  trans-72.8138.2169.4-68.1175.366.7-148.1-0.4109.8L308 D329R297-L308 HydrophobicContact CB-CD1 4.06Å; R297-L308 HydrophobicContact CB-CG 4.4Å; R297-D329 IonicContact CZ-OD1 2.6Å; R297-D329 VanDerWaalsContact NH1-CG 3.33Å; R297-D329 IonicContact NH1-OD1 2.64Å; R297-D329 PolarHBondContact NH1-OD1 3.49Å; R297-D329 IonicContact NH1-OD2 3.75Å; R297-D329 PolarHBondContact NH1-OD2 2.84Å; R297-D329 VanDerWaalsContact NH1-OD2 3.09Å; R297-D329 IonicContact NH2-OD1 2.89Å; R297-D329 PolarHBondContact NH2-OD1 2.99Å
298Y93.2Very high91.5Very high83 Ų8367.3 Ų67.333%0.32536%0.364SS..EExtended strand (participates in β ladder)trans-142.9165.8177.766.4-86.8000110.6F284 L293 L300 P305 H306F284-Y298 AromaticContact CE1-CD1 3.92Å; F284-Y298 HydrophobicContact CE1-CD1 3.92Å; F284-Y298 AromaticContact CE1-CE1 3.66Å; F284-Y298 HydrophobicContact CE1-CE1 3.66Å; F284-Y298 HydrophobicContact CE1-CG 4.48Å; F284-Y298 AromaticContact CE1-CZ 3.99Å; F284-Y298 HydrophobicContact CZ-CD1 4.21Å; F284-Y298 HydrophobicContact CZ-CD2 4.29Å; F284-Y298 AromaticContact CZ-CE1 3.81Å; F284-Y298 HydrophobicContact CZ-CE1 3.81Å; F284-Y298 AromaticContact CZ-CE2 3.89Å; F284-Y298 HydrophobicContact CZ-CE2 3.89Å; F284-Y298 HydrophobicContact CZ-CG 4.45Å; F284-Y298 AromaticContact CZ-CZ 3.63Å; L293-Y298 HydrophobicContact CD1-CG 4.23Å; Y298-L300 HydrophobicContact CD2-CD2 4.16Å; Y298-L300 HydrophobicContact CD2-CG 4.23Å; Y298-L300 HydrophobicContact CE2-CD1 4.31Å; Y298-L300 HydrophobicContact CE2-CD2 3.76Å; Y298-L300 HydrophobicContact CE2-CG 3.77Å; Y298-P305 HydrophobicContact CD2-CB 3.96Å; Y298-P305 HydrophobicContact CE2-CB 4.35Å; Y298-H306 WeakPolarHBondContact CA-O 3.45Å; Y298-H306 WeakPolarHBondContact CB-O 3.4Å
299I92Very high91.6Very high39 Ų3968.9 Ų68.920%0.238%0.379CS..EExtended strand (participates in β ladder)trans-121.6131.9175.6-64.5168000108H306 L308 Y311 C328I299-H306 PolarHBondContact N-O 3.47Å; I299-H306 PolarHBondContact O-N 3.45Å; I299-L308 HydrophobicContact CD1-CD2 3.79Å; I299-L308 HydrophobicContact CG1-CD2 3.84Å; I299-Y311 HydrophobicContact CB-CD2 3.88Å; I299-Y311 HydrophobicContact CB-CE2 4.29Å; I299-Y311 HydrophobicContact CB-CG 4.18Å; I299-Y311 HydrophobicContact CD1-CD1 3.46Å; I299-Y311 VanDerWaalsContact CD1-CD1 3.46Å; I299-Y311 HydrophobicContact CD1-CD2 4.04Å; I299-Y311 HydrophobicContact CD1-CE1 3.82Å; I299-Y311 HydrophobicContact CD1-CE2 4.36Å; I299-Y311 HydrophobicContact CD1-CG 3.59Å; I299-Y311 HydrophobicContact CG1-CG 4.47Å; I299-Y311 HydrophobicContact CG2-CD2 3.6Å; I299-Y311 HydrophobicContact CG2-CE2 3.51Å; I299-Y311 HydrophobicContact CG2-CG 4.28Å; I299-C328 HydrophobicContact CD1-CB 3.61Å
300L92.7Very high91.7Very high83 Ų8366.9 Ų66.944%0.43537%0.366SS..EExtended strand (participates in β ladder)trans-86.1128.4170.7-67.5174000109.4M275 Y298 P305M275-L300 HydrophobicContact CE-CD1 4.23Å; M275-L300 HydrophobicContact CE-CD2 3.66Å; M275-L300 HydrophobicContact CG-CD2 4.39Å; M275-L300 HydrophobicContact SD-CD2 3.5Å; M275-L300 WeakPolarHBondContact SD-CD2 3.5Å; Y298-L300 HydrophobicContact CD2-CD2 4.16Å; Y298-L300 HydrophobicContact CD2-CG 4.23Å; Y298-L300 HydrophobicContact CE2-CD1 4.31Å; Y298-L300 HydrophobicContact CE2-CD2 3.76Å; Y298-L300 HydrophobicContact CE2-CG 3.77Å; L300-P305 HydrophobicContact CD2-CB 3.95Å
301R89.8Confident91.9Very high99 Ų9966.9 Ų66.937%0.37436%0.362SS..EExtended strand (participates in β ladder)trans-135124.9170.3-177.9176.8179.3143.52.1107.8D303 E304R301-D303 PolarHBondContact O-N 3.43Å; R301-E304 PolarHBondContact N-O 2.75Å; R301-E304 WeakPolarHBondContact O-CB 3.5Å; R301-E304 PolarHBondContact O-N 2.85Å
302D88.7Confident91.9Very high135 Ų13566 Ų6672%0.72235%0.353SS*.THydrogen-bonded Turntrans51.941-177.5-52.5-45.2000112.5E304D302-E304 PolarHBondContact O-N 2.88Å
303D87.7Confident91.8Very high136 Ų13667.6 Ų67.673%0.72737%0.368SS*.THydrogen-bonded Turntrans61.313.2-174.1-57.1-43.5000115.6M275 R301M275-D303 WeakPolarHBondContact CE-O 3.48Å; R301-D303 PolarHBondContact O-N 3.43Å
304E89.5Confident91.6Very high73 Ų7373.2 Ų73.234%0.34139%0.393SS..EExtended strand (participates in β ladder)trans-103.4128.2175.5-62.3-177.2158.400111.4H287 R301 D302 H306H287-E304 HydrophobicContact CB-CB 4.23Å; H287-E304 IonicContact CD2-OE2 2.85Å; H287-E304 VanDerWaalsContact CE1-CD 3.4Å; H287-E304 IonicContact CE1-OE1 2.8Å; H287-E304 PolarHBondContact CE1-OE1 3Å; H287-E304 IonicContact CE1-OE2 3.54Å; H287-E304 IonicContact CG-OE2 3.45Å; H287-E304 IonicContact ND1-OE1 2.68Å; H287-E304 PolarHBondContact ND1-OE1 3.21Å; H287-E304 IonicContact ND1-OE2 3.68Å; H287-E304 IonicContact NE2-OE1 2.82Å; H287-E304 IonicContact NE2-OE2 3.08Å; R301-E304 PolarHBondContact N-O 2.75Å; R301-E304 WeakPolarHBondContact O-CB 3.5Å; R301-E304 PolarHBondContact O-N 2.85Å; D302-E304 PolarHBondContact O-N 2.88Å; E304-H306 PolarHBondContact O-CD2 3.37Å
305P93.3Very high91.5Very high21 Ų2173.9 Ų73.914%0.13639%0.392CS..EExtended strand (participates in β ladder)trans-81125.3178.632.4-35.1000111.5F284 C286 H287 L293 Y298 L300F284-P305 HydrophobicContact CE2-CB 4.12Å; F284-P305 HydrophobicContact CE2-CG 4.02Å; F284-P305 HydrophobicContact CZ-CB 4.03Å; F284-P305 HydrophobicContact CZ-CG 4.42Å; C286-P305 CarbonylContact C-O 3.59Å; C286-P305 WeakPolarHBondContact CA-O 3.47Å; H287-P305 PolarHBondContact N-O 3.46Å; L293-P305 HydrophobicContact CD1-CB 3.65Å; L293-P305 HydrophobicContact CD1-CG 4.29Å; Y298-P305 HydrophobicContact CD2-CB 3.96Å; Y298-P305 HydrophobicContact CE2-CB 4.35Å; L300-P305 HydrophobicContact CD2-CB 3.95Å
306H94.4Very high91.6Very high5 Ų570.4 Ų70.42%0.02336%0.355CS..EExtended strand (participates in β ladder)trans-116.8137.8174.6-62.2-76000112S288 Y298 I299 E304S288-H306 PolarHBondContact OG-ND1 3.18Å; S288-H306 VanDerWaalsContact OG-ND1 3.13Å; Y298-H306 WeakPolarHBondContact CA-O 3.45Å; Y298-H306 WeakPolarHBondContact CB-O 3.4Å; I299-H306 PolarHBondContact N-O 3.47Å; I299-H306 PolarHBondContact O-N 3.45Å; E304-H306 PolarHBondContact O-CD2 3.37Å
307C94.9Very high91.8Very high15 Ų1567.3 Ų67.310%0.10134%0.343CS..EExtended strand (participates in β ladder)trans-65.5154.4166.972.40000109.8C286 V291 L293 A309 C310 Y311C286-C307 HydrophobicContact CB-CB 4.01Å; C286-C307 PolarHBondContact SG-N 3.5Å; V291-C307 HydrophobicContact CG1-CB 3.84Å; L293-C307 HydrophobicContact CD2-CB 3.7Å; C307-A309 VanDerWaalsContact C-N 3.28Å; C307-A309 PolarHBondContact O-N 2.68Å; C307-C310 PolarHBondContact O-N 2.78Å; C307-C310 VanDerWaalsContact O-N 3.13Å; C307-C310 VanDerWaalsContact SG-CB 3.54Å; C307-C310 PolarHBondContact SG-N 3.38Å; C307-Y311 PolarHBondContact O-N 3.37Å
308L93.2Very high91.9Very high36 Ų3663.1 Ų63.119%0.18833%0.334CS..Hα-helixtrans-55.9-43.8-177.9-56.6-173.6000111.7R297 I299 C310 Y311 E312 C328R297-L308 HydrophobicContact CB-CD1 4.06Å; R297-L308 HydrophobicContact CB-CG 4.4Å; I299-L308 HydrophobicContact CD1-CD2 3.79Å; I299-L308 HydrophobicContact CG1-CD2 3.84Å; L308-C310 PolarHBondContact O-N 3.44Å; L308-Y311 PolarHBondContact O-N 2.58Å; L308-E312 WeakPolarHBondContact O-CB 3.34Å; L308-E312 VanDerWaalsContact O-CG 3.25Å; L308-E312 WeakPolarHBondContact O-CG 3.36Å; L308-E312 PolarHBondContact O-N 3.3Å; L308-C328 VanDerWaalsContact CD2-SG 3.59Å
309A93.3Very high92Very high70 Ų7059.2 Ų59.258%0.57932%0.319SS*.Hα-helixtrans-59.5-44.2178.600000112.9C307 A313C307-A309 VanDerWaalsContact C-N 3.28Å; C307-A309 PolarHBondContact O-N 2.68Å; A309-A313 VanDerWaalsContact O-CB 3.24Å; A309-A313 WeakPolarHBondContact O-CB 3.18Å; A309-A313 PolarHBondContact O-N 3.39Å
310C94.5Very high92.1Very high22 Ų2260.6 Ų60.615%0.14932%0.324CS..Hα-helixtrans-71-38.2177.5-77.60000112.1S288 C289 C307 L308 K314S288-C310 VanDerWaalsContact CB-SG 3.57Å; C289-C310 PolarHBondContact SG-SG 2.87Å; C307-C310 PolarHBondContact O-N 2.78Å; C307-C310 VanDerWaalsContact O-N 3.13Å; C307-C310 VanDerWaalsContact SG-CB 3.54Å; C307-C310 PolarHBondContact SG-N 3.38Å; L308-C310 PolarHBondContact O-N 3.44Å; C310-K314 WeakPolarHBondContact O-CB 3.43Å; C310-K314 WeakPolarHBondContact O-CG 3.01Å; C310-K314 PolarHBondContact O-N 2.85Å
311Y92.8Very high92.1Very high60 Ų6062.1 Ų62.124%0.23533%0.329CS..Hα-helixtrans-62.2-48.7176.1-178.4-87.3000110.5I299 C307 L308 K314 F315I299-Y311 HydrophobicContact CB-CD2 3.88Å; I299-Y311 HydrophobicContact CB-CE2 4.29Å; I299-Y311 HydrophobicContact CB-CG 4.18Å; I299-Y311 HydrophobicContact CD1-CD1 3.46Å; I299-Y311 VanDerWaalsContact CD1-CD1 3.46Å; I299-Y311 HydrophobicContact CD1-CD2 4.04Å; I299-Y311 HydrophobicContact CD1-CE1 3.82Å; I299-Y311 HydrophobicContact CD1-CE2 4.36Å; I299-Y311 HydrophobicContact CD1-CG 3.59Å; I299-Y311 HydrophobicContact CG1-CG 4.47Å; I299-Y311 HydrophobicContact CG2-CD2 3.6Å; I299-Y311 HydrophobicContact CG2-CE2 3.51Å; I299-Y311 HydrophobicContact CG2-CG 4.28Å; C307-Y311 PolarHBondContact O-N 3.37Å; L308-Y311 PolarHBondContact O-N 2.58Å; Y311-K314 PolarHBondContact O-N 2.77Å; Y311-F315 HydrophobicContact CD2-CB 4.46Å; Y311-F315 AromaticContact CD2-CD2 3.55Å; Y311-F315 HydrophobicContact CD2-CD2 3.55Å; Y311-F315 HydrophobicContact CD2-CE2 4.27Å; Y311-F315 HydrophobicContact CD2-CG 4.45Å; Y311-F315 HydrophobicContact CE1-CB 4.37Å; Y311-F315 HydrophobicContact CE2-CB 4.22Å; Y311-F315 AromaticContact CE2-CD2 3.85Å; Y311-F315 HydrophobicContact CE2-CD2 3.85Å; Y311-F315 HydrophobicContact CE2-CG 4.42Å; Y311-F315 HydrophobicContact CG-CD2 4.06Å; Y311-F315 WeakPolarHBondContact O-CA 3.41Å; Y311-F315 VanDerWaalsContact O-CB 3.27Å; Y311-F315 WeakPolarHBondContact O-CB 3.09Å; Y311-F315 PolarHBondContact O-N 3.17Å
312E92Very high92.3Very high56 Ų5659.9 Ų59.926%0.26233%0.328SS..Hα-helixtrans-63.5-44179.1-70.1-179.9173.900111.9L308 K314 A316 G327 C328L308-E312 WeakPolarHBondContact O-CB 3.34Å; L308-E312 VanDerWaalsContact O-CG 3.25Å; L308-E312 WeakPolarHBondContact O-CG 3.36Å; L308-E312 PolarHBondContact O-N 3.3Å; E312-K314 VanDerWaalsContact C-N 3.34Å; E312-K314 PolarHBondContact O-N 2.6Å; E312-A316 HydrophobicContact CB-CB 4.19Å; E312-A316 HydrophobicContact CG-CB 4.47Å; E312-A316 WeakPolarHBondContact O-CB 3.47Å; E312-A316 PolarHBondContact O-N 3.28Å; E312-A316 VanDerWaalsContact O-N 3.13Å; E312-G327 VanDerWaalsContact CD-CA 3.48Å; E312-G327 WeakPolarHBondContact OE1-CA 3.23Å; E312-C328 PolarHBondContact OE1-N 3.4Å; E312-C328 VanDerWaalsContact OE1-N 3.14Å
313A90.5Very high92.6Very high74 Ų7459.2 Ų59.261%0.61232%0.319SS*.Hα-helixtrans-61-41.3177.900000112.7A309A309-A313 VanDerWaalsContact O-CB 3.24Å; A309-A313 WeakPolarHBondContact O-CB 3.18Å; A309-A313 PolarHBondContact O-N 3.39Å
314K89Confident92.9Very high121 Ų12159 Ų5953%0.52631%0.313SS..Hα-helixtrans-86.9-33.5-175.9-70.5-175.7173.1-175.30113.6S288 C310 Y311 E312S288-K314 WeakPolarHBondContact OG-CE 3.32Å; S288-K314 PolarHBondContact OG-NZ 2.87Å; C310-K314 WeakPolarHBondContact O-CB 3.43Å; C310-K314 WeakPolarHBondContact O-CG 3.01Å; C310-K314 PolarHBondContact O-N 2.85Å; Y311-K314 PolarHBondContact O-N 2.77Å; E312-K314 VanDerWaalsContact C-N 3.34Å; E312-K314 PolarHBondContact O-N 2.6Å
315F88.7Confident93.1Very high60 Ų6060 Ų6026%0.26332%0.316SS..Hα-helixtrans-132-13.7-160.1-50.3-55000115Y311Y311-F315 HydrophobicContact CD2-CB 4.46Å; Y311-F315 AromaticContact CD2-CD2 3.55Å; Y311-F315 HydrophobicContact CD2-CD2 3.55Å; Y311-F315 HydrophobicContact CD2-CE2 4.27Å; Y311-F315 HydrophobicContact CD2-CG 4.45Å; Y311-F315 HydrophobicContact CE1-CB 4.37Å; Y311-F315 HydrophobicContact CE2-CB 4.22Å; Y311-F315 AromaticContact CE2-CD2 3.85Å; Y311-F315 HydrophobicContact CE2-CD2 3.85Å; Y311-F315 HydrophobicContact CE2-CG 4.42Å; Y311-F315 HydrophobicContact CG-CD2 4.06Å; Y311-F315 WeakPolarHBondContact O-CA 3.41Å; Y311-F315 VanDerWaalsContact O-CB 3.27Å; Y311-F315 WeakPolarHBondContact O-CB 3.09Å; Y311-F315 PolarHBondContact O-N 3.17Å
316A90.6Very high93Very high10 Ų1059.4 Ų59.48%0.08331%0.312CS..PPolyproline II helixtrans-68.6137.8177.300000111.4E312 K325 I326E312-A316 HydrophobicContact CB-CB 4.19Å; E312-A316 HydrophobicContact CG-CB 4.47Å; E312-A316 WeakPolarHBondContact O-CB 3.47Å; E312-A316 PolarHBondContact O-N 3.28Å; E312-A316 VanDerWaalsContact O-N 3.13Å; A316-K325 HydrophobicContact CB-CB 4.09Å; A316-K325 HydrophobicContact CB-CD 4.2Å; A316-K325 WeakPolarHBondContact O-CD 3.45Å; A316-K325 PolarHBondContact O-NZ 2.62Å; A316-I326 VanDerWaalsContact CB-O 3.27Å; A316-I326 WeakPolarHBondContact CB-O 3.12Å
317N94.2Very high92.7Very high64 Ų6459.8 Ų59.834%0.34232%0.317SS..PPolyproline II helixtrans-66.5154.4169.7-66.9-47.9000110.5K325 I326 D332 H339N317-K325 WeakPolarHBondContact O-CA 3.42Å; N317-I326 HydrophobicContact CB-CD1 4.41Å; N317-I326 PolarHBondContact O-N 3.46Å; N317-D332 PolarHBondContact ND2-OD2 3.18Å; N317-H339 HydrophobicContact CB-CB 3.81Å; N317-H339 PolarHBondContact ND2-CE1 3.17Å; N317-H339 PolarHBondContact ND2-ND1 3.16Å
318T95Very high92.2Very high64 Ų6461.4 Ų61.439%0.39333%0.328SS..BIsolated β-bridgetrans-98129.2177.9-56.10000109.1E320 K323 K325T318-E320 PolarHBondContact O-N 2.87Å; T318-K323 VanDerWaalsContact CG2-O 3.29Å; T318-K323 WeakPolarHBondContact CG2-O 3.47Å; T318-K325 PolarHBondContact OG1-NZ 3.36Å; T318-K325 VanDerWaalsContact OG1-NZ 3.13Å
319C95.5Very high91.7Very high0 Ų065 Ų650%035%0.348CS..BIsolated β-bridgetrans-68.1128.2178.6177.10000111.2Q321 C322 K323 E324 I326 H339 H341 C344C319-Q321 VanDerWaalsContact C-N 3.28Å; C319-Q321 PolarHBondContact O-N 2.83Å; C319-C322 VanDerWaalsContact CB-SG 3.56Å; C319-C322 PolarHBondContact SG-SG 2.89Å; C319-K323 WeakPolarHBondContact O-CA 3.15Å; C319-K323 PolarHBondContact O-N 2.8Å; C319-E324 WeakPolarHBondContact CB-O 3.36Å; C319-E324 PolarHBondContact N-O 3.17Å; C319-I326 HydrophobicContact CB-CD1 4.18Å; C319-I326 HydrophobicContact CB-CG1 3.91Å; C319-H339 CarbonylContact C-O 3.55Å; C319-H339 WeakPolarHBondContact CA-O 3.17Å; C319-H341 WeakPolarHBondContact CB-CE1 3.43Å; C319-H341 VanDerWaalsContact CB-ND1 3.29Å; C319-H341 WeakPolarHBondContact CB-ND1 3.26Å; C319-H341 PolarHBondContact SG-ND1 2.89Å; C319-C344 VanDerWaalsContact SG-CB 3.55Å
320E94.2Very high91.5Very high68 Ų6863.7 Ų63.732%0.31833%0.334SS..THydrogen-bonded Turntrans-67.4-30.4-177.5-174.655.1-138.800112T318 K323 H339 W340T318-E320 PolarHBondContact O-N 2.87Å; E320-K323 WeakPolarHBondContact O-CE 3.34Å; E320-K323 PolarHBondContact O-NZ 3.45Å; E320-K323 IonicContact OE1-NZ 2.73Å; E320-K323 PolarHBondContact OE1-NZ 2.8Å; E320-K323 IonicContact OE2-NZ 3.85Å; E320-K323 PolarHBondContact OE2-NZ 2.95Å; E320-H339 PolarHBondContact N-O 3.48Å; E320-W340 HydrophobicContact CB-CD2 4.27Å; E320-W340 HydrophobicContact CB-CZ2 3.94Å; E320-W340 HydrophobicContact CG-CZ2 4Å
321Q92.6Very high91.2Very high116 Ų11667.4 Ų67.454%0.54235%0.348SS..THydrogen-bonded Turntrans-82.2-49-177.8-176.164.417.100113.6C319 C344C319-Q321 VanDerWaalsContact C-N 3.28Å; C319-Q321 PolarHBondContact O-N 2.83Å; Q321-C344 HydrophobicContact CB-CB 3.84Å; Q321-C344 HydrophobicContact CG-CB 4.27Å
322C94.5Very high91.2Very high52 Ų5267.4 Ų67.435%0.35135%0.352SS..THydrogen-bonded Turntrans-103.2-8.3-17567.10000113.9C319 E324 H341C319-C322 VanDerWaalsContact CB-SG 3.56Å; C319-C322 PolarHBondContact SG-SG 2.89Å; C322-E324 PolarHBondContact O-N 3.13Å; C322-E324 VanDerWaalsContact O-N 3.15Å; C322-H341 PolarHBondContact SG-CE1 3.11Å; C322-H341 PolarHBondContact SG-ND1 3.41Å
323K94.6Very high91.3Very high120 Ų12066 Ų6652%0.52235%0.347SS..  trans64.67.5-178.5-50.1-53.8-172.8-169.90115.6T318 C319 E320T318-K323 VanDerWaalsContact CG2-O 3.29Å; T318-K323 WeakPolarHBondContact CG2-O 3.47Å; C319-K323 WeakPolarHBondContact O-CA 3.15Å; C319-K323 PolarHBondContact O-N 2.8Å; E320-K323 WeakPolarHBondContact O-CE 3.34Å; E320-K323 PolarHBondContact O-NZ 3.45Å; E320-K323 IonicContact OE1-NZ 2.73Å; E320-K323 PolarHBondContact OE1-NZ 2.8Å; E320-K323 IonicContact OE2-NZ 3.85Å; E320-K323 PolarHBondContact OE2-NZ 2.95Å
324E93.3Very high91.5Very high131 Ų13166.5 Ų66.561%0.61235%0.345SS*.SBendtrans-86.2157.9172.7-62-59.615200112.3C319 C322C319-E324 WeakPolarHBondContact CB-O 3.36Å; C319-E324 PolarHBondContact N-O 3.17Å; C322-E324 PolarHBondContact O-N 3.13Å; C322-E324 VanDerWaalsContact O-N 3.15Å
325K93.1Very high91.6Very high94 Ų9463.9 Ų63.941%0.40933%0.334SS..BIsolated β-bridgetrans-65.5141.6174.4-68.5-59.3-166.31750111.9A316 N317 T318 G327 H341A316-K325 HydrophobicContact CB-CB 4.09Å; A316-K325 HydrophobicContact CB-CD 4.2Å; A316-K325 WeakPolarHBondContact O-CD 3.45Å; A316-K325 PolarHBondContact O-NZ 2.62Å; N317-K325 WeakPolarHBondContact O-CA 3.42Å; T318-K325 PolarHBondContact OG1-NZ 3.36Å; T318-K325 VanDerWaalsContact OG1-NZ 3.13Å; K325-G327 PolarHBondContact O-N 2.97Å; K325-H341 PolarHBondContact O-NE2 2.83Å
326I93.2Very high91.5Very high9 Ų968.2 Ų68.25%0.04635%0.353CS..  trans-89.895.5173.8-55.7169.4000107.7A316 N317 C319 D332 H339 H341A316-I326 VanDerWaalsContact CB-O 3.27Å; A316-I326 WeakPolarHBondContact CB-O 3.12Å; N317-I326 HydrophobicContact CB-CD1 4.41Å; N317-I326 PolarHBondContact O-N 3.46Å; C319-I326 HydrophobicContact CB-CD1 4.18Å; C319-I326 HydrophobicContact CB-CG1 3.91Å; I326-D332 HydrophobicContact CG2-CB 3.87Å; I326-H339 HydrophobicContact CD1-CB 3.61Å; I326-H341 WeakPolarHBondContact CA-NE2 3.26Å
327G88.1Confident91.5Very high13 Ų1376.1 Ų76.113%0.13439%0.388CS..  trans-64.7163.8-179.700000113.3E312 K325 D329 S330E312-G327 VanDerWaalsContact CD-CA 3.48Å; E312-G327 WeakPolarHBondContact OE1-CA 3.23Å; K325-G327 PolarHBondContact O-N 2.97Å; G327-D329 PolarHBondContact O-N 3.41Å; G327-D329 VanDerWaalsContact O-N 3.15Å; G327-S330 PolarHBondContact O-N 3.38Å
328C82.6Confident91.5Very high49 Ų4976.4 Ų76.433%0.33138%0.384SS..THydrogen-bonded Turntrans-64.3-20.8-178.462.80000113.5I299 L308 E312 S330I299-C328 HydrophobicContact CD1-CB 3.61Å; L308-C328 VanDerWaalsContact CD2-SG 3.59Å; E312-C328 PolarHBondContact OE1-N 3.4Å; E312-C328 VanDerWaalsContact OE1-N 3.14Å; C328-S330 VanDerWaalsContact C-N 3.26Å
329D84.2Confident91.6Very high111 Ų11175 Ų7559%0.59437%0.373SS*.THydrogen-bonded Turntrans-84.1-1.2177.2-67.2-18.1000112.6R297 G327R297-D329 IonicContact CZ-OD1 2.6Å; R297-D329 VanDerWaalsContact NH1-CG 3.33Å; R297-D329 IonicContact NH1-OD1 2.64Å; R297-D329 PolarHBondContact NH1-OD1 3.49Å; R297-D329 IonicContact NH1-OD2 3.75Å; R297-D329 PolarHBondContact NH1-OD2 2.84Å; R297-D329 VanDerWaalsContact NH1-OD2 3.09Å; R297-D329 IonicContact NH2-OD1 2.89Å; R297-D329 PolarHBondContact NH2-OD1 2.99Å; G327-D329 PolarHBondContact O-N 3.41Å; G327-D329 VanDerWaalsContact O-N 3.15Å
330S87.5Confident91.6Very high43 Ų4375.3 Ų75.330%0.30137%0.374SS..SBendtrans-116.4139177.8-160.50000111.3G327 C328 D332G327-S330 PolarHBondContact O-N 3.38Å; C328-S330 VanDerWaalsContact C-N 3.26Å; S330-D332 PolarHBondContact O-N 3.11Å
331K88.9Confident91.7Very high101 Ų10172.6 Ų72.644%0.43936%0.362SS..  trans-68.6117.3174.2-172.3178.6-178.9-1740109.7L333 E342K331-L333 HydrophobicContact CD-CD2 4.17Å; K331-L333 HydrophobicContact CG-CD2 4.17Å; K331-L333 PolarHBondContact O-N 2.94Å; K331-E342 HydrophobicContact CB-CB 4.21Å; K331-E342 PolarHBondContact O-N 2.82Å
332D93.1Very high91.7Very high60 Ų6071 Ų7132%0.32135%0.354SS..EExtended strand (participates in β ladder)trans-82.7104.7175.3-172.9-8.6000109.8N317 I326 S330 H339N317-D332 PolarHBondContact ND2-OD2 3.18Å; I326-D332 HydrophobicContact CG2-CB 3.87Å; S330-D332 PolarHBondContact O-N 3.11Å; D332-H339 VanDerWaalsContact CG-ND1 3.33Å; D332-H339 WeakPolarHBondContact OD1-CB 3.44Å; D332-H339 IonicContact OD1-CE1 2.73Å; D332-H339 IonicContact OD1-CG 2.69Å; D332-H339 IonicContact OD1-ND1 3.41Å; D332-H339 PolarHBondContact OD1-ND1 3.05Å; D332-H339 IonicContact OD2-CE1 3.78Å; D332-H339 IonicContact OD2-ND1 3.78Å; D332-H339 PolarHBondContact OD2-ND1 2.64Å; D332-H339 VanDerWaalsContact OD2-ND1 3.08Å
333L94.6Very high91.7Very high27 Ų2775.5 Ų75.514%0.14137%0.368CS..EExtended strand (participates in β ladder)trans-92.8125.6173.9-63.5-179.1000109.3K331 H339 W340 E342 F345 A355K331-L333 HydrophobicContact CD-CD2 4.17Å; K331-L333 HydrophobicContact CG-CD2 4.17Å; K331-L333 PolarHBondContact O-N 2.94Å; L333-H339 CarbonylContact O-C 3.45Å; L333-H339 WeakPolarHBondContact O-CA 3.17Å; L333-W340 PolarHBondContact N-O 3.42Å; L333-W340 PolarHBondContact O-N 2.95Å; L333-E342 HydrophobicContact CD1-CB 4.24Å; L333-E342 HydrophobicContact CD1-CG 4.36Å; L333-F345 HydrophobicContact CB-CB 4.46Å; L333-F345 HydrophobicContact CB-CD2 4.45Å; L333-F345 HydrophobicContact CB-CG 4.28Å; L333-F345 HydrophobicContact CD1-CB 3.57Å; L333-F345 HydrophobicContact CD1-CD1 3.73Å; L333-F345 HydrophobicContact CD1-CG 3.77Å; L333-A355 HydrophobicContact CD1-CB 4.03Å
334S94.4Very high91.8Very high83 Ų8370.6 Ų70.658%0.5835%0.348SS*.EExtended strand (participates in β ladder)trans-122.2144.7-175.962.30000113.9R338S334-R338 CarbonylContact C-O 3.49Å; S334-R338 WeakPolarHBondContact CA-O 3.3Å
335F91.6Very high91.9Very high66 Ų6664.8 Ų64.829%0.28932%0.321SS..EExtended strand (participates in β ladder)trans-153.5121.6173.7179.3-104.5000110.3R338 W340 F359 T361F335-R338 PolarHBondContact N-O 3.24Å; F335-R338 WeakPolarHBondContact O-CB 3.47Å; F335-R338 PolarHBondContact O-N 3.2Å; F335-W340 HydrophobicContact CB-CH2 4.49Å; F335-W340 HydrophobicContact CB-CZ3 3.98Å; F335-F359 HydrophobicContact CB-CZ 4.14Å; F335-F359 AromaticContact CD1-CE2 3.92Å; F335-F359 HydrophobicContact CD1-CE2 3.92Å; F335-F359 HydrophobicContact CD1-CZ 4.22Å; F335-F359 HydrophobicContact CD2-CE2 4.04Å; F335-F359 AromaticContact CD2-CZ 3.58Å; F335-F359 HydrophobicContact CD2-CZ 3.58Å; F335-F359 HydrophobicContact CE1-CE2 4.03Å; F335-F359 HydrophobicContact CE2-CE2 4.14Å; F335-F359 AromaticContact CE2-CZ 3.94Å; F335-F359 HydrophobicContact CE2-CZ 3.94Å; F335-F359 AromaticContact CG-CE2 3.91Å; F335-F359 HydrophobicContact CG-CE2 3.91Å; F335-F359 AromaticContact CG-CZ 3.72Å; F335-F359 HydrophobicContact CG-CZ 3.72Å; F335-F359 HydrophobicContact CZ-CE2 4.12Å; F335-F359 HydrophobicContact CZ-CZ 4.39Å; F335-T361 HydrophobicContact CD1-CG2 4.03Å; F335-T361 HydrophobicContact CE1-CG2 3.45Å; F335-T361 VanDerWaalsContact CE1-CG2 3.45Å; F335-T361 HydrophobicContact CZ-CG2 4.27Å
336K87.1Confident92.1Very high151 Ų15164.5 Ų64.566%0.65732%0.32SS*.THydrogen-bonded Turntrans48.260179.8-62.9-177177.6177.70113.3R338K336-R338 PolarHBondContact O-N 3.43Å; K336-R338 VanDerWaalsContact O-N 3.12Å
337E89.8Confident92.2Very high176 Ų17664.2 Ų64.282%0.82232%0.318SS*.THydrogen-bonded Turntrans62.311.8179.9-52-54.6131.100115.8
338R93.9Very high92.6Very high71 Ų7165.8 Ų65.827%0.26833%0.328SS..EExtended strand (participates in β ladder)trans-112.5150.7175.5-64.3175.7-175.9-170.7-3.5110S334 F335 K336 W340 E364S334-R338 CarbonylContact C-O 3.49Å; S334-R338 WeakPolarHBondContact CA-O 3.3Å; F335-R338 PolarHBondContact N-O 3.24Å; F335-R338 WeakPolarHBondContact O-CB 3.47Å; F335-R338 PolarHBondContact O-N 3.2Å; K336-R338 PolarHBondContact O-N 3.43Å; K336-R338 VanDerWaalsContact O-N 3.12Å; R338-W340 VanDerWaalsContact C-CZ3 3.44Å; R338-W340 HydrophobicContact CB-CE3 4.29Å; R338-W340 HydrophobicContact CB-CH2 3.21Å; R338-W340 HydrophobicContact CB-CZ2 3.95Å; R338-W340 HydrophobicContact CB-CZ3 3.4Å; R338-W340 VanDerWaalsContact CB-CZ3 3.4Å; R338-W340 HydrophobicContact CG-CH2 4.2Å; R338-W340 VanDerWaalsContact O-CZ3 3.26Å; R338-W340 WeakPolarHBondContact O-CZ3 3.43Å; R338-E364 IonicContact CZ-OE1 3.53Å; R338-E364 IonicContact NH2-OE1 3.72Å; R338-E364 PolarHBondContact NH2-OE1 3.08Å; R338-E364 IonicContact NH2-OE2 2.63Å
339H96.1Very high93.2Very high35 Ų3565 Ų6516%0.16232%0.324CS..EExtended strand (participates in β ladder)trans-129.6144.5-171.2-66.8-95.7000110.6N317 C319 E320 I326 D332 L333N317-H339 HydrophobicContact CB-CB 3.81Å; N317-H339 PolarHBondContact ND2-CE1 3.17Å; N317-H339 PolarHBondContact ND2-ND1 3.16Å; C319-H339 CarbonylContact C-O 3.55Å; C319-H339 WeakPolarHBondContact CA-O 3.17Å; E320-H339 PolarHBondContact N-O 3.48Å; I326-H339 HydrophobicContact CD1-CB 3.61Å; D332-H339 VanDerWaalsContact CG-ND1 3.33Å; D332-H339 WeakPolarHBondContact OD1-CB 3.44Å; D332-H339 IonicContact OD1-CE1 2.73Å; D332-H339 IonicContact OD1-CG 2.69Å; D332-H339 IonicContact OD1-ND1 3.41Å; D332-H339 PolarHBondContact OD1-ND1 3.05Å; D332-H339 IonicContact OD2-CE1 3.78Å; D332-H339 IonicContact OD2-ND1 3.78Å; D332-H339 PolarHBondContact OD2-ND1 2.64Å; D332-H339 VanDerWaalsContact OD2-ND1 3.08Å; L333-H339 CarbonylContact O-C 3.45Å; L333-H339 WeakPolarHBondContact O-CA 3.17Å
340W96Very high93.8Very high6 Ų662 Ų622%0.02331%0.312CS..EExtended strand (participates in β ladder)trans-140.1143.9176.9-65.7-101.8000109.7E320 L333 F335 R338 C344 F345 L366E320-W340 HydrophobicContact CB-CD2 4.27Å; E320-W340 HydrophobicContact CB-CZ2 3.94Å; E320-W340 HydrophobicContact CG-CZ2 4Å; L333-W340 PolarHBondContact N-O 3.42Å; L333-W340 PolarHBondContact O-N 2.95Å; F335-W340 HydrophobicContact CB-CH2 4.49Å; F335-W340 HydrophobicContact CB-CZ3 3.98Å; R338-W340 VanDerWaalsContact C-CZ3 3.44Å; R338-W340 HydrophobicContact CB-CE3 4.29Å; R338-W340 HydrophobicContact CB-CH2 3.21Å; R338-W340 HydrophobicContact CB-CZ2 3.95Å; R338-W340 HydrophobicContact CB-CZ3 3.4Å; R338-W340 VanDerWaalsContact CB-CZ3 3.4Å; R338-W340 HydrophobicContact CG-CH2 4.2Å; R338-W340 VanDerWaalsContact O-CZ3 3.26Å; R338-W340 WeakPolarHBondContact O-CZ3 3.43Å; W340-C344 HydrophobicContact CB-CB 4.38Å; W340-F345 HydrophobicContact CB-CB 3.96Å; W340-F345 HydrophobicContact CB-CD2 3.85Å; W340-F345 HydrophobicContact CB-CG 4.38Å; W340-F345 AromaticContact CD2-CD2 3.67Å; W340-F345 HydrophobicContact CD2-CD2 3.67Å; W340-F345 HydrophobicContact CD2-CE2 4.05Å; W340-F345 AromaticContact CE3-CD2 3.76Å; W340-F345 HydrophobicContact CE3-CD2 3.76Å; W340-F345 AromaticContact CE3-CE2 3.77Å; W340-F345 HydrophobicContact CE3-CE2 3.77Å; W340-F345 HydrophobicContact CG-CB 4.48Å; W340-F345 AromaticContact CG-CD2 3.72Å; W340-F345 HydrophobicContact CG-CD2 3.72Å; W340-F345 HydrophobicContact CZ3-CD2 4.49Å; W340-F345 HydrophobicContact CZ3-CE2 4.07Å; W340-L366 HydrophobicContact CD2-CD1 4.37Å; W340-L366 HydrophobicContact CH2-CD2 4.39Å; W340-L366 HydrophobicContact CZ2-CD1 3.94Å; W340-L366 HydrophobicContact CZ2-CD2 4.24Å; W340-L366 HydrophobicContact CZ2-CG 4.24Å
341H96Very high94.1Very high11 Ų1164.9 Ų64.95%0.05133%0.327CS..EExtended strand (participates in β ladder)trans-58.4147.3157.6-53.5101.7000108.8C319 C322 K325 I326 K343 C344 F345C319-H341 WeakPolarHBondContact CB-CE1 3.43Å; C319-H341 VanDerWaalsContact CB-ND1 3.29Å; C319-H341 WeakPolarHBondContact CB-ND1 3.26Å; C319-H341 PolarHBondContact SG-ND1 2.89Å; C322-H341 PolarHBondContact SG-CE1 3.11Å; C322-H341 PolarHBondContact SG-ND1 3.41Å; K325-H341 PolarHBondContact O-NE2 2.83Å; I326-H341 WeakPolarHBondContact CA-NE2 3.26Å; H341-K343 HydrophobicContact CB-CG 3.87Å; H341-K343 PolarHBondContact O-N 3.36Å; H341-K343 VanDerWaalsContact O-N 3.17Å; H341-C344 HydrophobicContact CB-CB 4.01Å; H341-C344 CarbonylContact O-C 3.52Å; H341-C344 WeakPolarHBondContact O-CA 3.4Å; H341-C344 WeakPolarHBondContact O-CB 3.21Å; H341-C344 PolarHBondContact O-N 3.18Å; H341-F345 PolarHBondContact O-N 3.47Å
342E94.2Very high94.4Very high81 Ų8162.7 Ų62.738%0.37932%0.322SS..G310 helixtrans-50.2-42.2172.4-179.8170.9-14700113.1K331 L333 C344 F345K331-E342 HydrophobicContact CB-CB 4.21Å; K331-E342 PolarHBondContact O-N 2.82Å; L333-E342 HydrophobicContact CD1-CB 4.24Å; L333-E342 HydrophobicContact CD1-CG 4.36Å; E342-C344 PolarHBondContact O-N 3.02Å; E342-F345 PolarHBondContact O-N 3Å
343K94Very high94.5Very high147 Ų14762 Ų6264%0.63932%0.322SS*.G310 helixtrans-67.5-16.8175.567.2179.5177.8-176.50114.7H341 K346H341-K343 HydrophobicContact CB-CG 3.87Å; H341-K343 PolarHBondContact O-N 3.36Å; H341-K343 VanDerWaalsContact O-N 3.17Å; K343-K346 VanDerWaalsContact O-CD 3.23Å; K343-K346 WeakPolarHBondContact O-CD 3.29Å; K343-K346 WeakPolarHBondContact O-CE 3.47Å; K343-K346 PolarHBondContact O-NZ 2.93Å
344C95.6Very high94.6Very high17 Ų1760.7 Ų60.712%0.11532%0.316CS..G310 helixtrans-100.4-18.1-178.4-75.10000112.5C319 Q321 W340 H341 E342 K346C319-C344 VanDerWaalsContact SG-CB 3.55Å; Q321-C344 HydrophobicContact CB-CB 3.84Å; Q321-C344 HydrophobicContact CG-CB 4.27Å; W340-C344 HydrophobicContact CB-CB 4.38Å; H341-C344 HydrophobicContact CB-CB 4.01Å; H341-C344 CarbonylContact O-C 3.52Å; H341-C344 WeakPolarHBondContact O-CA 3.4Å; H341-C344 WeakPolarHBondContact O-CB 3.21Å; H341-C344 PolarHBondContact O-N 3.18Å; E342-C344 PolarHBondContact O-N 3.02Å; C344-K346 VanDerWaalsContact C-N 3.29Å; C344-K346 PolarHBondContact O-N 3.25Å
345F96.5Very high94.5Very high10 Ų1057.4 Ų57.44%0.04429%0.294CS..  trans-79.676.8179.4-161.9-110000111L333 W340 H341 E342 L354 F359 L366L333-F345 HydrophobicContact CB-CB 4.46Å; L333-F345 HydrophobicContact CB-CD2 4.45Å; L333-F345 HydrophobicContact CB-CG 4.28Å; L333-F345 HydrophobicContact CD1-CB 3.57Å; L333-F345 HydrophobicContact CD1-CD1 3.73Å; L333-F345 HydrophobicContact CD1-CG 3.77Å; W340-F345 HydrophobicContact CB-CB 3.96Å; W340-F345 HydrophobicContact CB-CD2 3.85Å; W340-F345 HydrophobicContact CB-CG 4.38Å; W340-F345 AromaticContact CD2-CD2 3.67Å; W340-F345 HydrophobicContact CD2-CD2 3.67Å; W340-F345 HydrophobicContact CD2-CE2 4.05Å; W340-F345 AromaticContact CE3-CD2 3.76Å; W340-F345 HydrophobicContact CE3-CD2 3.76Å; W340-F345 AromaticContact CE3-CE2 3.77Å; W340-F345 HydrophobicContact CE3-CE2 3.77Å; W340-F345 HydrophobicContact CG-CB 4.48Å; W340-F345 AromaticContact CG-CD2 3.72Å; W340-F345 HydrophobicContact CG-CD2 3.72Å; W340-F345 HydrophobicContact CZ3-CD2 4.49Å; W340-F345 HydrophobicContact CZ3-CE2 4.07Å; H341-F345 PolarHBondContact O-N 3.47Å; E342-F345 PolarHBondContact O-N 3Å; F345-L354 HydrophobicContact CD1-CB 3.59Å; F345-L354 HydrophobicContact CE1-CB 3.58Å; F345-L354 HydrophobicContact CG-CB 4.48Å; F345-L354 HydrophobicContact CZ-CB 4.48Å; F345-L354 PolarHBondContact O-N 3.37Å; F345-F359 HydrophobicContact CE1-CD1 4.13Å; F345-F359 HydrophobicContact CE1-CE1 4.01Å; F345-F359 HydrophobicContact CE1-CZ 4.49Å; F345-F359 HydrophobicContact CZ-CD1 4.04Å; F345-F359 HydrophobicContact CZ-CD2 4.45Å; F345-F359 AromaticContact CZ-CE1 3.65Å; F345-F359 HydrophobicContact CZ-CE1 3.65Å; F345-F359 HydrophobicContact CZ-CE2 4.09Å; F345-F359 HydrophobicContact CZ-CG 4.44Å; F345-F359 AromaticContact CZ-CZ 3.67Å; F345-F359 HydrophobicContact CZ-CZ 3.67Å; F345-L366 HydrophobicContact CD2-CD1 3.54Å; F345-L366 HydrophobicContact CE2-CD1 3.45Å; F345-L366 VanDerWaalsContact CE2-CD1 3.45Å; F345-L366 HydrophobicContact CE2-CD2 4.43Å; F345-L366 HydrophobicContact CG-CD1 4.39Å; F345-L366 HydrophobicContact CZ-CD1 4.22Å
346K96.6Very high94.4Very high88 Ų8861.6 Ų61.638%0.38332%0.319SS..BIsolated β-bridgetrans-130.9153.8-170.1-72.4171.6170162.30111.4K343 C344 S348 T351 T352K343-K346 VanDerWaalsContact O-CD 3.23Å; K343-K346 WeakPolarHBondContact O-CD 3.29Å; K343-K346 WeakPolarHBondContact O-CE 3.47Å; K343-K346 PolarHBondContact O-NZ 2.93Å; C344-K346 VanDerWaalsContact C-N 3.29Å; C344-K346 PolarHBondContact O-N 3.25Å; K346-S348 PolarHBondContact O-N 3.34Å; K346-T351 VanDerWaalsContact CD-O 3.31Å; K346-T351 WeakPolarHBondContact CD-O 3.45Å; K346-T351 WeakPolarHBondContact CG-O 3.09Å; K346-T352 WeakPolarHBondContact CA-O 3.43Å
347C96.8Very high94.6Very high2 Ų261.2 Ų61.21%0.01431%0.313CS..  trans-63124.9172.81790000110.3A349 C350 T351 T352 L354 L366 C368C347-A349 PolarHBondContact O-N 2.63Å; C347-A349 VanDerWaalsContact O-N 3.09Å; C347-A349 PolarHBondContact SG-N 3.3Å; C347-A349 VanDerWaalsContact SG-N 3.45Å; C347-C350 VanDerWaalsContact CB-SG 3.53Å; C347-T351 WeakPolarHBondContact O-CA 3.17Å; C347-T351 PolarHBondContact O-N 2.81Å; C347-T352 PolarHBondContact N-O 3.27Å; C347-L354 HydrophobicContact CB-CD1 4.45Å; C347-L354 HydrophobicContact CB-CD2 4.05Å; C347-L354 HydrophobicContact CB-CG 4.35Å; C347-L366 CarbonylContact C-O 3.56Å; C347-C368 HydrophobicContact CB-CB 4.28Å; C347-C368 PolarHBondContact SG-N 3.41Å
348S95.3Very high94.8Very high47 Ų4757.6 Ų57.633%0.32931%0.305SS..THydrogen-bonded Turntrans-64.2-13.4177.7-57.40000113.3K346 Q365 L366K346-S348 PolarHBondContact O-N 3.34Å; S348-Q365 PolarHBondContact OG-OE1 2.99Å; S348-L366 WeakPolarHBondContact CB-O 3.18Å; S348-L366 PolarHBondContact N-O 3.01Å; S348-L366 PolarHBondContact OG-O 2.87Å
349A95Very high94.8Very high31 Ų3157.1 Ų57.126%0.25631%0.305SS..THydrogen-bonded Turntrans-97.2-50.5178.200000113.8C347 Y367 C371 R375C347-A349 PolarHBondContact O-N 2.63Å; C347-A349 VanDerWaalsContact O-N 3.09Å; C347-A349 PolarHBondContact SG-N 3.3Å; C347-A349 VanDerWaalsContact SG-N 3.45Å; A349-Y367 HydrophobicContact CB-CD1 3.99Å; A349-Y367 HydrophobicContact CB-CE1 4.14Å; A349-C371 HydrophobicContact CB-CB 3.66Å; A349-R375 VanDerWaalsContact CB-CZ 3.42Å; A349-R375 VanDerWaalsContact CB-NH2 3.26Å
350C96.3Very high94.6Very high49 Ų4956.8 Ų56.833%0.33131%0.308SS..THydrogen-bonded Turntrans-111.30-173.969.60000114C347 T352C347-C350 VanDerWaalsContact CB-SG 3.53Å; C350-T352 PolarHBondContact O-N 3.1Å; C350-T352 VanDerWaalsContact SG-CB 3.6Å; C350-T352 PolarHBondContact SG-OG1 3.33Å; C350-T352 VanDerWaalsContact SG-OG1 3.36Å
351T95.4Very high94.5Very high103 Ų10359 Ų5963%0.63232%0.322SS*.  trans60.93.9-179.373.60000116.1K346 C347K346-T351 VanDerWaalsContact CD-O 3.31Å; K346-T351 WeakPolarHBondContact CD-O 3.45Å; K346-T351 WeakPolarHBondContact CG-O 3.09Å; C347-T351 WeakPolarHBondContact O-CA 3.17Å; C347-T351 PolarHBondContact O-N 2.81Å
352T95Very high94.3Very high55 Ų5562.4 Ų62.434%0.33734%0.337SS..  trans-64.9140.9177.6-60.90000110.2K346 C347 C350 L354K346-T352 WeakPolarHBondContact CA-O 3.43Å; C347-T352 PolarHBondContact N-O 3.27Å; C350-T352 PolarHBondContact O-N 3.1Å; C350-T352 VanDerWaalsContact SG-CB 3.6Å; C350-T352 PolarHBondContact SG-OG1 3.33Å; C350-T352 VanDerWaalsContact SG-OG1 3.36Å; T352-L354 PolarHBondContact O-N 2.88Å
353S95.6Very high94Very high45 Ų4566.4 Ų66.432%0.31536%0.356SS..BIsolated β-bridgetrans-56.9133.2175-175.70000110.6A355 R357S353-A355 WeakPolarHBondContact OG-CB 3.46Å; S353-A355 PolarHBondContact OG-N 3.14Å; S353-R357 WeakPolarHBondContact O-CD 3.37Å
354L96Very high93.7Very high1 Ų165.4 Ų65.41%0.00535%0.353CS..  trans-98.1-0.7174.3-61.9176.9000111.9F345 C347 T352 D356 R357 F359 L366 C368F345-L354 HydrophobicContact CD1-CB 3.59Å; F345-L354 HydrophobicContact CE1-CB 3.58Å; F345-L354 HydrophobicContact CG-CB 4.48Å; F345-L354 HydrophobicContact CZ-CB 4.48Å; F345-L354 PolarHBondContact O-N 3.37Å; C347-L354 HydrophobicContact CB-CD1 4.45Å; C347-L354 HydrophobicContact CB-CD2 4.05Å; C347-L354 HydrophobicContact CB-CG 4.35Å; T352-L354 PolarHBondContact O-N 2.88Å; L354-D356 PolarHBondContact O-N 3.04Å; L354-R357 PolarHBondContact O-N 2.82Å; L354-R357 VanDerWaalsContact O-N 3.15Å; L354-F359 HydrophobicContact CB-CB 4.41Å; L354-F359 HydrophobicContact CD1-CB 3.95Å; L354-F359 HydrophobicContact CD1-CG 4.48Å; L354-F359 HydrophobicContact CD2-CB 4.06Å; L354-F359 HydrophobicContact CG-CB 4.37Å; L354-L366 HydrophobicContact CD1-CB 3.56Å; L354-L366 HydrophobicContact CD1-CD1 4.23Å; L354-L366 HydrophobicContact CD1-CG 4.48Å; L354-C368 HydrophobicContact CD2-CB 3.68Å
355A92.2Very high93.5Very high14 Ų1468.6 Ų68.612%0.11637%0.367CS..THydrogen-bonded Turntrans-57.5126.8172.600000109L333 S353 R357L333-A355 HydrophobicContact CD1-CB 4.03Å; S353-A355 WeakPolarHBondContact OG-CB 3.46Å; S353-A355 PolarHBondContact OG-N 3.14Å; A355-R357 PolarHBondContact O-N 3.27Å; A355-R357 VanDerWaalsContact O-N 3.16Å
356D90.1Very high93.5Very high153 Ų15368.5 Ų68.582%0.81837%0.366SS*.THydrogen-bonded Turntrans60.120.4-179.5-48.7-45000115.2L354L354-D356 PolarHBondContact O-N 3.04Å
357R91.5Very high93.4Very high143 Ų14365.3 Ų65.354%0.5435%0.352SS..SBendtrans-120.7146.8176.4-63.7-172.8-175.5-167.20111.6S353 L354 A355 F359S353-R357 WeakPolarHBondContact O-CD 3.37Å; L354-R357 PolarHBondContact O-N 2.82Å; L354-R357 VanDerWaalsContact O-N 3.15Å; A355-R357 PolarHBondContact O-N 3.27Å; A355-R357 VanDerWaalsContact O-N 3.16Å; R357-F359 PolarHBondContact O-N 2.9Å
358P92.4Very high93.4Very high101 Ų10166 Ų6666%0.65636%0.357SS*.  trans-57.7135.2167.1-22.433.5000110.7
359F94.5Very high93.2Very high61 Ų6166.1 Ų66.127%0.26836%0.358SS..EExtended strand (participates in β ladder)trans-140.7161.2177.868.2-87.9000110F335 F345 L354 R357 T361 L366 Y367F335-F359 HydrophobicContact CB-CZ 4.14Å; F335-F359 AromaticContact CD1-CE2 3.92Å; F335-F359 HydrophobicContact CD1-CE2 3.92Å; F335-F359 HydrophobicContact CD1-CZ 4.22Å; F335-F359 HydrophobicContact CD2-CE2 4.04Å; F335-F359 AromaticContact CD2-CZ 3.58Å; F335-F359 HydrophobicContact CD2-CZ 3.58Å; F335-F359 HydrophobicContact CE1-CE2 4.03Å; F335-F359 HydrophobicContact CE2-CE2 4.14Å; F335-F359 AromaticContact CE2-CZ 3.94Å; F335-F359 HydrophobicContact CE2-CZ 3.94Å; F335-F359 AromaticContact CG-CE2 3.91Å; F335-F359 HydrophobicContact CG-CE2 3.91Å; F335-F359 AromaticContact CG-CZ 3.72Å; F335-F359 HydrophobicContact CG-CZ 3.72Å; F335-F359 HydrophobicContact CZ-CE2 4.12Å; F335-F359 HydrophobicContact CZ-CZ 4.39Å; F345-F359 HydrophobicContact CE1-CD1 4.13Å; F345-F359 HydrophobicContact CE1-CE1 4.01Å; F345-F359 HydrophobicContact CE1-CZ 4.49Å; F345-F359 HydrophobicContact CZ-CD1 4.04Å; F345-F359 HydrophobicContact CZ-CD2 4.45Å; F345-F359 AromaticContact CZ-CE1 3.65Å; F345-F359 HydrophobicContact CZ-CE1 3.65Å; F345-F359 HydrophobicContact CZ-CE2 4.09Å; F345-F359 HydrophobicContact CZ-CG 4.44Å; F345-F359 AromaticContact CZ-CZ 3.67Å; F345-F359 HydrophobicContact CZ-CZ 3.67Å; L354-F359 HydrophobicContact CB-CB 4.41Å; L354-F359 HydrophobicContact CD1-CB 3.95Å; L354-F359 HydrophobicContact CD1-CG 4.48Å; L354-F359 HydrophobicContact CD2-CB 4.06Å; L354-F359 HydrophobicContact CG-CB 4.37Å; R357-F359 PolarHBondContact O-N 2.9Å; F359-T361 HydrophobicContact CD2-CG2 4.24Å; F359-T361 HydrophobicContact CE2-CG2 4.07Å; F359-L366 HydrophobicContact CD2-CD2 4.09Å; F359-L366 HydrophobicContact CE2-CD2 4.1Å; F359-Y367 CarbonylContact C-O 3.49Å; F359-Y367 VanDerWaalsContact CA-O 3.27Å; F359-Y367 WeakPolarHBondContact CA-O 3.49Å; F359-Y367 WeakPolarHBondContact CB-O 3.39Å
360A92.7Very high93.1Very high27 Ų2770.7 Ų70.722%0.22338%0.378CS..EExtended strand (participates in β ladder)trans-127.7154.5174.700000110Y367 Y372A360-Y367 PolarHBondContact N-O 3.35Å; A360-Y367 PolarHBondContact O-N 3.46Å; A360-Y372 HydrophobicContact CB-CD1 4.23Å; A360-Y372 HydrophobicContact CB-CD2 3.36Å; A360-Y372 HydrophobicContact CB-CE2 3.74Å; A360-Y372 HydrophobicContact CB-CG 3.63Å
361T92.7Very high93Very high52 Ų5269.5 Ų69.532%0.31937%0.37SS..EExtended strand (participates in β ladder)trans-115.2128.1179.162.40000110.3F335 F359 Q365 L366F335-T361 HydrophobicContact CD1-CG2 4.03Å; F335-T361 HydrophobicContact CE1-CG2 3.45Å; F335-T361 VanDerWaalsContact CE1-CG2 3.45Å; F335-T361 HydrophobicContact CZ-CG2 4.27Å; F359-T361 HydrophobicContact CD2-CG2 4.24Å; F359-T361 HydrophobicContact CE2-CG2 4.07Å; T361-Q365 VanDerWaalsContact CA-O 3.31Å; T361-Q365 WeakPolarHBondContact CA-O 3.23Å; T361-L366 HydrophobicContact CG2-CD2 3.66Å
362K91.3Very high92.9Very high84 Ų8467.8 Ų67.837%0.36535%0.352SS..EExtended strand (participates in β ladder)trans-133.4128.2172.7-173.669.8177.5-175.90108.2E364 Q365 Y367 Y372 F376K362-E364 PolarHBondContact O-N 2.82Å; K362-Q365 PolarHBondContact N-O 3.33Å; K362-Q365 WeakPolarHBondContact O-CB 3.39Å; K362-Q365 PolarHBondContact O-N 3.18Å; K362-Y367 HydrophobicContact CB-CD2 4.24Å; K362-Y367 HydrophobicContact CB-CE2 3.97Å; K362-Y372 HydrophobicContact CB-CE2 4.07Å; K362-F376 HydrophobicContact CB-CD2 4.33Å; K362-F376 HydrophobicContact CB-CE2 3.92Å; K362-F376 HydrophobicContact CB-CZ 4.06Å; K362-F376 HydrophobicContact CG-CD1 4.24Å; K362-F376 HydrophobicContact CG-CD2 4.38Å; K362-F376 HydrophobicContact CG-CE1 3.95Å; K362-F376 HydrophobicContact CG-CE2 4.1Å; K362-F376 HydrophobicContact CG-CG 4.44Å; K362-F376 HydrophobicContact CG-CZ 3.87Å
363E89.4Confident92.7Very high164 Ų16467 Ų6777%0.76635%0.346SS*.THydrogen-bonded Turntrans48.248.2179.4-66168.6-163.200111.6Q365E363-Q365 PolarHBondContact O-N 2.89Å
364E86.7Confident92.4Very high126 Ų12670 Ų7059%0.58936%0.355SS*.THydrogen-bonded Turntrans68.5-4.4178-54.1-164.7144.500116.3R338 K362R338-E364 IonicContact CZ-OE1 3.53Å; R338-E364 IonicContact NH2-OE1 3.72Å; R338-E364 PolarHBondContact NH2-OE1 3.08Å; R338-E364 IonicContact NH2-OE2 2.63Å; K362-E364 PolarHBondContact O-N 2.82Å
365Q92.5Very high92.1Very high85 Ų8576.3 Ų76.340%0.39738%0.379SS..EExtended strand (participates in β ladder)trans-93.2148177.1-63.6-62-43.400111.8S348 T361 K362 E363 Y367S348-Q365 PolarHBondContact OG-OE1 2.99Å; T361-Q365 VanDerWaalsContact CA-O 3.31Å; T361-Q365 WeakPolarHBondContact CA-O 3.23Å; K362-Q365 PolarHBondContact N-O 3.33Å; K362-Q365 WeakPolarHBondContact O-CB 3.39Å; K362-Q365 PolarHBondContact O-N 3.18Å; E363-Q365 PolarHBondContact O-N 2.89Å; Q365-Y367 HydrophobicContact CB-CE2 3.62Å
366L95.1Very high92Very high7 Ų779.1 Ų79.14%0.03739%0.388CS..EExtended strand (participates in β ladder)trans-94.8134.1-179.8-57.9177.9000110.6W340 F345 C347 S348 L354 F359 T361W340-L366 HydrophobicContact CD2-CD1 4.37Å; W340-L366 HydrophobicContact CH2-CD2 4.39Å; W340-L366 HydrophobicContact CZ2-CD1 3.94Å; W340-L366 HydrophobicContact CZ2-CD2 4.24Å; W340-L366 HydrophobicContact CZ2-CG 4.24Å; F345-L366 HydrophobicContact CD2-CD1 3.54Å; F345-L366 HydrophobicContact CE2-CD1 3.45Å; F345-L366 VanDerWaalsContact CE2-CD1 3.45Å; F345-L366 HydrophobicContact CE2-CD2 4.43Å; F345-L366 HydrophobicContact CG-CD1 4.39Å; F345-L366 HydrophobicContact CZ-CD1 4.22Å; C347-L366 CarbonylContact C-O 3.56Å; S348-L366 WeakPolarHBondContact CB-O 3.18Å; S348-L366 PolarHBondContact N-O 3.01Å; S348-L366 PolarHBondContact OG-O 2.87Å; L354-L366 HydrophobicContact CD1-CB 3.56Å; L354-L366 HydrophobicContact CD1-CD1 4.23Å; L354-L366 HydrophobicContact CD1-CG 4.48Å; F359-L366 HydrophobicContact CD2-CD2 4.09Å; F359-L366 HydrophobicContact CE2-CD2 4.1Å; T361-L366 HydrophobicContact CG2-CD2 3.66Å
367Y96.1Very high91.9Very high22 Ų2272.8 Ų72.89%0.08636%0.358CS..EExtended strand (participates in β ladder)trans-131.2139.6176.3-61.7-84.3000110.6A349 F359 A360 K362 Q365 C371 Y372 F376A349-Y367 HydrophobicContact CB-CD1 3.99Å; A349-Y367 HydrophobicContact CB-CE1 4.14Å; F359-Y367 CarbonylContact C-O 3.49Å; F359-Y367 VanDerWaalsContact CA-O 3.27Å; F359-Y367 WeakPolarHBondContact CA-O 3.49Å; F359-Y367 WeakPolarHBondContact CB-O 3.39Å; A360-Y367 PolarHBondContact N-O 3.35Å; A360-Y367 PolarHBondContact O-N 3.46Å; K362-Y367 HydrophobicContact CB-CD2 4.24Å; K362-Y367 HydrophobicContact CB-CE2 3.97Å; Q365-Y367 HydrophobicContact CB-CE2 3.62Å; Y367-C371 HydrophobicContact CD1-CB 4.42Å; Y367-Y372 HydrophobicContact CD2-CD2 4.47Å; Y367-F376 HydrophobicContact CD1-CE2 4.29Å; Y367-F376 AromaticContact CD2-CE2 3.79Å; Y367-F376 HydrophobicContact CD2-CE2 3.79Å; Y367-F376 HydrophobicContact CD2-CZ 4.48Å; Y367-F376 HydrophobicContact CE1-CE2 4.17Å; Y367-F376 HydrophobicContact CE1-CZ 4.38Å; Y367-F376 AromaticContact CE2-CE2 3.63Å; Y367-F376 HydrophobicContact CE2-CE2 3.63Å; Y367-F376 AromaticContact CE2-CZ 3.87Å; Y367-F376 HydrophobicContact CE2-CZ 3.87Å; Y367-F376 HydrophobicContact CG-CE2 4.11Å; Y367-F376 AromaticContact CZ-CE2 3.85Å; Y367-F376 AromaticContact CZ-CZ 3.82Å
368C95.6Very high91.8Very high16 Ų1668.3 Ų68.311%0.10835%0.351CS..EExtended strand (participates in β ladder)trans-66.4158.1163.167.50000109.4C347 L354 D370 C371 Y372C347-C368 HydrophobicContact CB-CB 4.28Å; C347-C368 PolarHBondContact SG-N 3.41Å; L354-C368 HydrophobicContact CD2-CB 3.68Å; C368-D370 VanDerWaalsContact C-N 3.27Å; C368-D370 PolarHBondContact O-N 2.99Å; C368-C371 PolarHBondContact O-N 3.34Å; C368-C371 PolarHBondContact SG-N 3.25Å; C368-Y372 WeakPolarHBondContact O-CB 3.49Å; C368-Y372 PolarHBondContact O-N 3.31Å
369S92.3Very high91.8Very high50 Ų5068.2 Ų68.235%0.3534%0.337SS..Hα-helixtrans-51.4-45.1-178.5-53.50000113Y372 D373S369-Y372 PolarHBondContact O-N 3.47Å; S369-D373 WeakPolarHBondContact O-CB 3.49Å; S369-D373 PolarHBondContact O-N 2.95Å
370D91.6Very high91.8Very high126 Ų12665.3 Ų65.367%0.67433%0.325SS*.Hα-helixtrans-63.7-45.9-178.8-57.6-44.9000112.4C368 Y372 D373 E374C368-D370 VanDerWaalsContact C-N 3.27Å; C368-D370 PolarHBondContact O-N 2.99Å; D370-Y372 VanDerWaalsContact C-N 3.32Å; D370-D373 PolarHBondContact O-N 3.41Å; D370-E374 WeakPolarHBondContact O-CB 3.48Å; D370-E374 PolarHBondContact O-N 3.01Å
371C94.6Very high91.8Very high24 Ų2467.4 Ų67.416%0.16233%0.332CS..Hα-helixtrans-70.9-30.5178.6-70.80000112.5A349 Y367 C368 R375A349-C371 HydrophobicContact CB-CB 3.66Å; Y367-C371 HydrophobicContact CD1-CB 4.42Å; C368-C371 PolarHBondContact O-N 3.34Å; C368-C371 PolarHBondContact SG-N 3.25Å; C371-R375 WeakPolarHBondContact O-CB 3.48Å; C371-R375 VanDerWaalsContact O-CG 3.29Å; C371-R375 WeakPolarHBondContact O-CG 3.33Å; C371-R375 PolarHBondContact O-N 3.11Å
372Y93.1Very high91.6Very high68 Ų6867.2 Ų67.227%0.26734%0.34SS..Hα-helixtrans-66.4-50.2174.2-175.8-87.2000110.3A360 K362 Y367 C368 S369 D370 E374 R375 F376A360-Y372 HydrophobicContact CB-CD1 4.23Å; A360-Y372 HydrophobicContact CB-CD2 3.36Å; A360-Y372 HydrophobicContact CB-CE2 3.74Å; A360-Y372 HydrophobicContact CB-CG 3.63Å; K362-Y372 HydrophobicContact CB-CE2 4.07Å; Y367-Y372 HydrophobicContact CD2-CD2 4.47Å; C368-Y372 WeakPolarHBondContact O-CB 3.49Å; C368-Y372 PolarHBondContact O-N 3.31Å; S369-Y372 PolarHBondContact O-N 3.47Å; D370-Y372 VanDerWaalsContact C-N 3.32Å; Y372-E374 PolarHBondContact O-N 3.13Å; Y372-R375 PolarHBondContact O-N 2.9Å; Y372-F376 AromaticContact CD2-CD2 3.55Å; Y372-F376 HydrophobicContact CD2-CD2 3.55Å; Y372-F376 HydrophobicContact CD2-CE2 4.11Å; Y372-F376 HydrophobicContact CE1-CB 4.31Å; Y372-F376 HydrophobicContact CE2-CB 4.48Å; Y372-F376 AromaticContact CE2-CD2 3.8Å; Y372-F376 HydrophobicContact CE2-CD2 3.8Å; Y372-F376 HydrophobicContact CE2-CE2 4.48Å; Y372-F376 HydrophobicContact CE2-CG 4.46Å; Y372-F376 AromaticContact CG-CD2 3.99Å; Y372-F376 HydrophobicContact CG-CD2 3.99Å; Y372-F376 WeakPolarHBondContact O-CB 3.44Å; Y372-F376 WeakPolarHBondContact O-CD2 3.46Å; Y372-F376 PolarHBondContact O-N 3.39Å
373D90.7Very high91.7Very high39 Ų3966.3 Ų66.321%0.20934%0.344CS..Hα-helixtrans-61.6-46179.6-76.7-6.1000110.9S369 D370 R375 A377S369-D373 WeakPolarHBondContact O-CB 3.49Å; S369-D373 PolarHBondContact O-N 2.95Å; D370-D373 PolarHBondContact O-N 3.41Å; D373-R375 VanDerWaalsContact C-N 3.26Å; D373-R375 PolarHBondContact O-N 3.12Å; D373-A377 HydrophobicContact CB-CB 4.25Å; D373-A377 WeakPolarHBondContact O-CB 3.38Å; D373-A377 PolarHBondContact O-N 3.13Å
374E89.4Confident91.8Very high106 Ų10664 Ų6450%0.49533%0.333SS..Hα-helixtrans-60.1-35.6-179.9-17156.1-138.200112.9D370 Y372 R379D370-E374 WeakPolarHBondContact O-CB 3.48Å; D370-E374 PolarHBondContact O-N 3.01Å; Y372-E374 PolarHBondContact O-N 3.13Å; E374-R379 PolarHBondContact O-NH2 3.16Å; E374-R379 IonicContact OE1-CZ 2.89Å; E374-R379 IonicContact OE1-NH1 2.68Å; E374-R379 IonicContact OE1-NH2 3.71Å; E374-R379 PolarHBondContact OE1-NH2 3.19Å
375R89.4Confident92Very high135 Ų13559.1 Ų59.151%0.50932%0.317SS..Hα-helixtrans-90.8-34.8-176.1-70-179.1177.8-149.60.6113.9A349 C371 Y372 D373A349-R375 VanDerWaalsContact CB-CZ 3.42Å; A349-R375 VanDerWaalsContact CB-NH2 3.26Å; C371-R375 WeakPolarHBondContact O-CB 3.48Å; C371-R375 VanDerWaalsContact O-CG 3.29Å; C371-R375 WeakPolarHBondContact O-CG 3.33Å; C371-R375 PolarHBondContact O-N 3.11Å; Y372-R375 PolarHBondContact O-N 2.9Å; D373-R375 VanDerWaalsContact C-N 3.26Å; D373-R375 PolarHBondContact O-N 3.12Å
376F90.3Very high91.9Very high72 Ų7256.1 Ų56.132%0.31631%0.305SS..Hα-helixtrans-127.2-12.6-164.1-50.4-63000114.3K362 Y367 Y372K362-F376 HydrophobicContact CB-CD2 4.33Å; K362-F376 HydrophobicContact CB-CE2 3.92Å; K362-F376 HydrophobicContact CB-CZ 4.06Å; K362-F376 HydrophobicContact CG-CD1 4.24Å; K362-F376 HydrophobicContact CG-CD2 4.38Å; K362-F376 HydrophobicContact CG-CE1 3.95Å; K362-F376 HydrophobicContact CG-CE2 4.1Å; K362-F376 HydrophobicContact CG-CG 4.44Å; K362-F376 HydrophobicContact CG-CZ 3.87Å; Y367-F376 HydrophobicContact CD1-CE2 4.29Å; Y367-F376 AromaticContact CD2-CE2 3.79Å; Y367-F376 HydrophobicContact CD2-CE2 3.79Å; Y367-F376 HydrophobicContact CD2-CZ 4.48Å; Y367-F376 HydrophobicContact CE1-CE2 4.17Å; Y367-F376 HydrophobicContact CE1-CZ 4.38Å; Y367-F376 AromaticContact CE2-CE2 3.63Å; Y367-F376 HydrophobicContact CE2-CE2 3.63Å; Y367-F376 AromaticContact CE2-CZ 3.87Å; Y367-F376 HydrophobicContact CE2-CZ 3.87Å; Y367-F376 HydrophobicContact CG-CE2 4.11Å; Y367-F376 AromaticContact CZ-CE2 3.85Å; Y367-F376 AromaticContact CZ-CZ 3.82Å; Y372-F376 AromaticContact CD2-CD2 3.55Å; Y372-F376 HydrophobicContact CD2-CD2 3.55Å; Y372-F376 HydrophobicContact CD2-CE2 4.11Å; Y372-F376 HydrophobicContact CE1-CB 4.31Å; Y372-F376 HydrophobicContact CE2-CB 4.48Å; Y372-F376 AromaticContact CE2-CD2 3.8Å; Y372-F376 HydrophobicContact CE2-CD2 3.8Å; Y372-F376 HydrophobicContact CE2-CE2 4.48Å; Y372-F376 HydrophobicContact CE2-CG 4.46Å; Y372-F376 AromaticContact CG-CD2 3.99Å; Y372-F376 HydrophobicContact CG-CD2 3.99Å; Y372-F376 WeakPolarHBondContact O-CB 3.44Å; Y372-F376 WeakPolarHBondContact O-CD2 3.46Å; Y372-F376 PolarHBondContact O-N 3.39Å
377A89.1Confident91.6Very high21 Ų2156.8 Ų56.817%0.17431%0.307CS..SBendtrans-70.7147.2175.200000110.9D373 V386D373-A377 HydrophobicContact CB-CB 4.25Å; D373-A377 WeakPolarHBondContact O-CB 3.38Å; D373-A377 PolarHBondContact O-N 3.13Å; A377-V386 HydrophobicContact CB-CB 4.11Å; A377-V386 HydrophobicContact CB-CG1 4.38Å
378A88.7Confident91Very high48 Ų4861.5 Ų61.540%0.39733%0.328SS..  trans-59.7148.6171.900000110.3V386 F387A378-V386 WeakPolarHBondContact O-CA 3.37Å; A378-F387 HydrophobicContact CB-CD2 3.94Å; A378-F387 VanDerWaalsContact O-CD2 3.25Å; A378-F387 WeakPolarHBondContact O-CD2 3.29Å; A378-F387 PolarHBondContact O-N 2.91Å
379R92.9Very high90.1Very high99 Ų9965.3 Ų65.337%0.37436%0.361SS..BIsolated β-bridgetrans-112.1146.5-179.3-69.3179.5178.7-90.7-1.1110.7E374 Q384 G385 V386E374-R379 PolarHBondContact O-NH2 3.16Å; E374-R379 IonicContact OE1-CZ 2.89Å; E374-R379 IonicContact OE1-NH1 2.68Å; E374-R379 IonicContact OE1-NH2 3.71Å; E374-R379 PolarHBondContact OE1-NH2 3.19Å; R379-Q384 WeakPolarHBondContact CD-O 3.48Å; R379-Q384 PolarHBondContact NH1-O 3.36Å; R379-G385 WeakPolarHBondContact CA-O 3.42Å; R379-V386 HydrophobicContact CG-CG1 4.04Å
380C94.1Very high89.6Confident0 Ų067.1 Ų67.10%039%0.387CS..  trans-71.4127.8177.3170.50000110.6G382 C383 Q384 G385 F387 Q400 H402 C405C380-G382 PolarHBondContact O-N 3.16Å; C380-G382 PolarHBondContact SG-N 3.49Å; C380-C383 PolarHBondContact O-N 3.18Å; C380-Q384 WeakPolarHBondContact O-CA 3.47Å; C380-Q384 PolarHBondContact O-N 2.63Å; C380-G385 PolarHBondContact N-O 3.41Å; C380-F387 HydrophobicContact CB-CE1 4.4Å; C380-F387 HydrophobicContact CB-CE2 4.17Å; C380-F387 HydrophobicContact CB-CZ 3.8Å; C380-Q400 CarbonylContact C-O 3.5Å; C380-Q400 WeakPolarHBondContact CA-O 3.42Å; C380-H402 WeakPolarHBondContact CB-CE1 3.15Å; C380-H402 WeakPolarHBondContact CB-ND1 3.08Å; C380-H402 PolarHBondContact SG-N 2.81Å; C380-H402 VanDerWaalsContact SG-N 3.37Å; C380-H402 PolarHBondContact SG-ND1 3.46Å; C380-H402 VanDerWaalsContact SG-ND1 3.36Å; C380-C405 VanDerWaalsContact SG-CB 3.52Å; C380-C405 VanDerWaalsContact SG-SG 3.67Å
381D91.4Very high89.3Confident71 Ų7166 Ų6638%0.3838%0.379SS..THydrogen-bonded Turntrans-64.3-20.6176.9-71.1-81.4000112.8Q399 Q400 W401D381-Q399 HydrophobicContact CB-CB 4.19Å; D381-Q399 HydrophobicContact CB-CG 4.31Å; D381-Q399 WeakPolarHBondContact OD2-CA 3.49Å; D381-Q399 WeakPolarHBondContact OD2-CB 3.35Å; D381-Q400 PolarHBondContact N-O 2.66Å; D381-Q400 PolarHBondContact OD2-N 3.24Å; D381-W401 HydrophobicContact CB-CZ2 4.47Å
382G89.4Confident88.9Confident48 Ų4872 Ų7250%0.49540%0.399SS..THydrogen-bonded Turntrans-80.4-47.9177.400000114.4C380 W401C380-G382 PolarHBondContact O-N 3.16Å; C380-G382 PolarHBondContact SG-N 3.49Å; G382-W401 VanDerWaalsContact N-CD1 3.35Å
383C93Very high88.8Confident65 Ų6574.1 Ų74.144%0.43941%0.409SS..THydrogen-bonded Turntrans-120-5.2-172.172.80000114.7C380 G385 H402C380-C383 PolarHBondContact O-N 3.18Å; C383-G385 PolarHBondContact O-N 2.64Å; C383-G385 VanDerWaalsContact O-N 3.11Å; C383-G385 PolarHBondContact SG-N 3.49Å; C383-H402 PolarHBondContact SG-CE1 3.02Å; C383-H402 PolarHBondContact SG-ND1 2.91Å
384Q91.7Very high88.8Confident115 Ų11573.6 Ų73.654%0.53741%0.405SS..  trans63.74.7-174.7-54.2-62.3-4800115.3R379 C380R379-Q384 WeakPolarHBondContact CD-O 3.48Å; R379-Q384 PolarHBondContact NH1-O 3.36Å; C380-Q384 WeakPolarHBondContact O-CA 3.47Å; C380-Q384 PolarHBondContact O-N 2.63Å
385G90.5Very high88.9Confident25 Ų2574.4 Ų74.426%0.25841%0.408SS..  trans-72.5149.6173.200000112.6R379 C380 C383 H402R379-G385 WeakPolarHBondContact CA-O 3.42Å; C380-G385 PolarHBondContact N-O 3.41Å; C383-G385 PolarHBondContact O-N 2.64Å; C383-G385 VanDerWaalsContact O-N 3.11Å; C383-G385 PolarHBondContact SG-N 3.49Å; G385-H402 PolarHBondContact O-CE1 3.32Å
386V90.7Very high88.8Confident22 Ų2271.1 Ų71.113%0.13340%0.396CS..BIsolated β-bridgetrans-70.9149.4179.8-64.70000112.6A377 A378 R379 K388 H402A377-V386 HydrophobicContact CB-CB 4.11Å; A377-V386 HydrophobicContact CB-CG1 4.38Å; A378-V386 WeakPolarHBondContact O-CA 3.37Å; R379-V386 HydrophobicContact CG-CG1 4.04Å; V386-K388 HydrophobicContact CG2-CG 4.48Å; V386-K388 PolarHBondContact O-N 2.93Å; V386-H402 PolarHBondContact O-NE2 3.1Å; V386-H402 VanDerWaalsContact O-NE2 3.12Å
387F89.1Confident88.7Confident21 Ų2176.3 Ų76.39%0.09241%0.414CS..  trans-84.5100.6167.9-68.6-73.2000110.1A378 C380 K393 Q400 H402A378-F387 HydrophobicContact CB-CD2 3.94Å; A378-F387 VanDerWaalsContact O-CD2 3.25Å; A378-F387 WeakPolarHBondContact O-CD2 3.29Å; A378-F387 PolarHBondContact O-N 2.91Å; C380-F387 HydrophobicContact CB-CE1 4.4Å; C380-F387 HydrophobicContact CB-CE2 4.17Å; C380-F387 HydrophobicContact CB-CZ 3.8Å; F387-K393 HydrophobicContact CD1-CB 3.83Å; F387-K393 HydrophobicContact CE1-CB 3.61Å; F387-K393 HydrophobicContact CG-CB 4.49Å; F387-K393 HydrophobicContact CZ-CB 4.1Å; F387-Q400 HydrophobicContact CE2-CB 3.75Å; F387-Q400 HydrophobicContact CZ-CB 3.88Å; F387-H402 AromaticContact CD1-CD2 3.52Å; F387-H402 AromaticContact CD1-NE2 3.72Å; F387-H402 AromaticContact CE1-CD2 3.47Å; F387-H402 VanDerWaalsContact CE1-CD2 3.47Å; F387-H402 WeakPolarHBondContact CE1-CD2 3.43Å; F387-H402 AromaticContact CE1-CG 3.96Å; F387-H402 AromaticContact CE1-NE2 3.88Å
388K83.2Confident88.6Confident121 Ų12178.3 Ų78.353%0.52644%0.437SS..  trans-65.5151.5174.3-62.7-173.2178.5-173.10111.1V386 G390 M391V386-K388 HydrophobicContact CG2-CG 4.48Å; V386-K388 PolarHBondContact O-N 2.93Å; K388-G390 PolarHBondContact O-N 3.4Å; K388-M391 HydrophobicContact CB-CG 4.16Å; K388-M391 HydrophobicContact CB-SD 3.95Å; K388-M391 HydrophobicContact CG-SD 4.36Å; K388-M391 WeakPolarHBondContact O-CB 3.26Å; K388-M391 PolarHBondContact O-N 3.33Å
389A77.2Confident88.7Confident96 Ų9679.5 Ų79.579%0.79343%0.434SS*.THydrogen-bonded Turntrans-52.5130175.800000111.5
390G81.9Confident88.8Confident88 Ų8876.5 Ų76.591%0.90742%0.424SS*.THydrogen-bonded Turntrans87.5-9.5-178.700000115.7K388K388-G390 PolarHBondContact O-N 3.4Å
391M84.9Confident88.8Confident102 Ų10278 Ų7850%0.50243%0.43SS..  trans-71.9136.6174.4-71.3-170.8147.400111.8K388K388-M391 HydrophobicContact CB-CG 4.16Å; K388-M391 HydrophobicContact CB-SD 3.95Å; K388-M391 HydrophobicContact CG-SD 4.36Å; K388-M391 WeakPolarHBondContact O-CB 3.26Å; K388-M391 PolarHBondContact O-N 3.33Å
392R86Confident88.9Confident150 Ų15075.4 Ų75.457%0.56642%0.416SS*.  trans-70.4129.1170.3-98.9167.969.7176.22109.9Y394 E403R392-Y394 PolarHBondContact NH2-OH 2.88Å; R392-E403 IonicContact NH2-OE1 3.72Å
393K90.4Very high88.9Confident112 Ų11277 Ų7749%0.48741%0.41SS..EExtended strand (participates in β ladder)trans-114.3141173.662.9179-174.4165.20110.2F387F387-K393 HydrophobicContact CD1-CB 3.83Å; F387-K393 HydrophobicContact CE1-CB 3.61Å; F387-K393 HydrophobicContact CG-CB 4.49Å; F387-K393 HydrophobicContact CZ-CB 4.1Å
394Y92Very high88.8Confident29 Ų2980.5 Ų80.511%0.11442%0.42CS..EExtended strand (participates in β ladder)trans-106.3132172.9-69.4-81.6000109.4R392 Q400 W401 E403 F406 G416 A417R392-Y394 PolarHBondContact NH2-OH 2.88Å; Y394-Q400 CarbonylContact O-C 3.6Å; Y394-Q400 VanDerWaalsContact O-CA 3.28Å; Y394-Q400 WeakPolarHBondContact O-CA 3.48Å; Y394-W401 PolarHBondContact N-O 3.36Å; Y394-W401 PolarHBondContact O-N 2.74Å; Y394-E403 HydrophobicContact CD2-CB 4.3Å; Y394-E403 HydrophobicContact CE2-CB 3.69Å; Y394-E403 HydrophobicContact CE2-CG 3.77Å; Y394-E403 PolarHBondContact OH-OE1 3.05Å; Y394-F406 HydrophobicContact CD2-CB 4.3Å; Y394-F406 HydrophobicContact CG-CB 4.44Å; Y394-F406 HydrophobicContact CG-CD1 4.2Å; Y394-F406 HydrophobicContact CG-CG 4.43Å; Y394-G416 VanDerWaalsContact CE1-O 3.25Å; Y394-G416 WeakPolarHBondContact CE1-O 3.49Å; Y394-G416 VanDerWaalsContact OH-C 3.3Å; Y394-G416 WeakPolarHBondContact OH-CA 3.36Å; Y394-A417 HydrophobicContact CE1-CB 4.27Å; Y394-A417 PolarHBondContact OH-N 3.17Å
395E91.1Very high88.9Confident123 Ų12376.5 Ų76.558%0.57540%0.404SS*.EExtended strand (participates in β ladder)trans-120.2132-177.5-171.8174.3141.800111.2Q399 Q400E395-Q399 VanDerWaalsContact CA-O 3.29Å; E395-Q399 WeakPolarHBondContact CA-O 3.22Å; E395-Q400 HydrophobicContact CB-CG 4.23Å; E395-Q400 HydrophobicContact CG-CG 4Å; E395-Q400 PolarHBondContact OE2-NE2 2.99Å
396Y88.3Confident89Confident65 Ų6575.7 Ų75.726%0.25539%0.394SS..EExtended strand (participates in β ladder)trans-150.7127.2172.9178.9-110.6000110.1G398 Q399 F420 P422Y396-G398 VanDerWaalsContact C-N 3.27Å; Y396-G398 PolarHBondContact O-N 2.96Å; Y396-Q399 PolarHBondContact N-O 3.44Å; Y396-Q399 PolarHBondContact O-N 3.49Å; Y396-F420 HydrophobicContact CD1-CE2 4.23Å; Y396-F420 HydrophobicContact CD1-CZ 4.32Å; Y396-F420 HydrophobicContact CD2-CE2 4.18Å; Y396-F420 AromaticContact CD2-CZ 3.67Å; Y396-F420 HydrophobicContact CD2-CZ 3.67Å; Y396-F420 HydrophobicContact CE1-CE2 4.17Å; Y396-F420 HydrophobicContact CE2-CE2 4.12Å; Y396-F420 AromaticContact CE2-CZ 3.98Å; Y396-F420 HydrophobicContact CE2-CZ 3.98Å; Y396-F420 HydrophobicContact CG-CE2 4.23Å; Y396-F420 AromaticContact CG-CZ 3.86Å; Y396-F420 HydrophobicContact CG-CZ 3.86Å; Y396-P422 HydrophobicContact CE1-CB 4.23Å; Y396-P422 VanDerWaalsContact OH-CB 3.3Å; Y396-P422 WeakPolarHBondContact OH-CB 3.41Å
397R87Confident89.2Confident181 Ų18177.4 Ų77.468%0.68340%0.402SS*.THydrogen-bonded Turntrans51.740.7-177.5-66.4-175.2168.4-167.1-5.8114Q399R397-Q399 PolarHBondContact O-N 3.01Å
398G87.5Confident89.4Confident64 Ų6476.4 Ų76.466%0.6640%0.398SS*.THydrogen-bonded Turntrans77.3-3.5177.500000115.3Y396Y396-G398 VanDerWaalsContact C-N 3.27Å; Y396-G398 PolarHBondContact O-N 2.96Å
399Q91.2Very high89.9Confident73 Ų7372.1 Ų72.134%0.34138%0.381SS..EExtended strand (participates in β ladder)trans-93.8148.5171.5-73.4171.274.900110.1D381 E395 Y396 R397 W401D381-Q399 HydrophobicContact CB-CB 4.19Å; D381-Q399 HydrophobicContact CB-CG 4.31Å; D381-Q399 WeakPolarHBondContact OD2-CA 3.49Å; D381-Q399 WeakPolarHBondContact OD2-CB 3.35Å; E395-Q399 VanDerWaalsContact CA-O 3.29Å; E395-Q399 WeakPolarHBondContact CA-O 3.22Å; Y396-Q399 PolarHBondContact N-O 3.44Å; Y396-Q399 PolarHBondContact O-N 3.49Å; R397-Q399 PolarHBondContact O-N 3.01Å; Q399-W401 HydrophobicContact CB-CE3 4.27Å; Q399-W401 HydrophobicContact CB-CH2 3.12Å; Q399-W401 HydrophobicContact CB-CZ2 3.49Å; Q399-W401 VanDerWaalsContact CB-CZ2 3.49Å; Q399-W401 HydrophobicContact CB-CZ3 3.53Å; Q399-W401 HydrophobicContact CG-CH2 4.11Å; Q399-W401 HydrophobicContact CG-CZ2 4.21Å; Q399-W401 WeakPolarHBondContact O-CZ3 3.46Å; Q399-W401 VanDerWaalsContact OE1-CZ2 3.25Å
400Q93.9Very high90.7Very high35 Ų3570.2 Ų70.216%0.16436%0.356CS..EExtended strand (participates in β ladder)trans-126.6134.4-175.9-66.5-178.9-19.600110.6C380 D381 F387 Y394 E395C380-Q400 CarbonylContact C-O 3.5Å; C380-Q400 WeakPolarHBondContact CA-O 3.42Å; D381-Q400 PolarHBondContact N-O 2.66Å; D381-Q400 PolarHBondContact OD2-N 3.24Å; F387-Q400 HydrophobicContact CE2-CB 3.75Å; F387-Q400 HydrophobicContact CZ-CB 3.88Å; Y394-Q400 CarbonylContact O-C 3.6Å; Y394-Q400 VanDerWaalsContact O-CA 3.28Å; Y394-Q400 WeakPolarHBondContact O-CA 3.48Å; E395-Q400 HydrophobicContact CB-CG 4.23Å; E395-Q400 HydrophobicContact CG-CG 4Å; E395-Q400 PolarHBondContact OE2-NE2 2.99Å
401W93.6Very high91.3Very high32 Ų3268.4 Ų68.412%0.12133%0.329CS..EExtended strand (participates in β ladder)trans-129148.1179.4-62.1-92.1000112D381 G382 Y394 Q399 C405 F406D381-W401 HydrophobicContact CB-CZ2 4.47Å; G382-W401 VanDerWaalsContact N-CD1 3.35Å; Y394-W401 PolarHBondContact N-O 3.36Å; Y394-W401 PolarHBondContact O-N 2.74Å; Q399-W401 HydrophobicContact CB-CE3 4.27Å; Q399-W401 HydrophobicContact CB-CH2 3.12Å; Q399-W401 HydrophobicContact CB-CZ2 3.49Å; Q399-W401 VanDerWaalsContact CB-CZ2 3.49Å; Q399-W401 HydrophobicContact CB-CZ3 3.53Å; Q399-W401 HydrophobicContact CG-CH2 4.11Å; Q399-W401 HydrophobicContact CG-CZ2 4.21Å; Q399-W401 WeakPolarHBondContact O-CZ3 3.46Å; Q399-W401 VanDerWaalsContact OE1-CZ2 3.25Å; W401-C405 HydrophobicContact CB-CB 4.1Å; W401-F406 HydrophobicContact CB-CB 3.95Å; W401-F406 HydrophobicContact CB-CD2 4.27Å; W401-F406 AromaticContact CD2-CD2 3.94Å; W401-F406 HydrophobicContact CD2-CD2 3.94Å; W401-F406 AromaticContact CE3-CD2 3.76Å; W401-F406 HydrophobicContact CE3-CD2 3.76Å; W401-F406 HydrophobicContact CE3-CE2 4Å; W401-F406 HydrophobicContact CG-CD2 4.19Å; W401-F406 HydrophobicContact CZ3-CD2 4.34Å; W401-F406 HydrophobicContact CZ3-CE2 4.13Å
402H94Very high91.7Very high17 Ų1769.6 Ų69.68%0.07933%0.331CS..EExtended strand (participates in β ladder)trans-61.3156159.9-58.6114.5000109.8C380 C383 G385 V386 F387 E404 C405 F406C380-H402 WeakPolarHBondContact CB-CE1 3.15Å; C380-H402 WeakPolarHBondContact CB-ND1 3.08Å; C380-H402 PolarHBondContact SG-N 2.81Å; C380-H402 VanDerWaalsContact SG-N 3.37Å; C380-H402 PolarHBondContact SG-ND1 3.46Å; C380-H402 VanDerWaalsContact SG-ND1 3.36Å; C383-H402 PolarHBondContact SG-CE1 3.02Å; C383-H402 PolarHBondContact SG-ND1 2.91Å; G385-H402 PolarHBondContact O-CE1 3.32Å; V386-H402 PolarHBondContact O-NE2 3.1Å; V386-H402 VanDerWaalsContact O-NE2 3.12Å; F387-H402 AromaticContact CD1-CD2 3.52Å; F387-H402 AromaticContact CD1-NE2 3.72Å; F387-H402 AromaticContact CE1-CD2 3.47Å; F387-H402 VanDerWaalsContact CE1-CD2 3.47Å; F387-H402 WeakPolarHBondContact CE1-CD2 3.43Å; F387-H402 AromaticContact CE1-CG 3.96Å; F387-H402 AromaticContact CE1-NE2 3.88Å; H402-E404 HydrophobicContact CB-CG 4.03Å; H402-E404 PolarHBondContact O-N 3.12Å; H402-C405 HydrophobicContact CB-CB 4.1Å; H402-C405 CarbonylContact O-C 3.54Å; H402-C405 WeakPolarHBondContact O-CA 2.92Å; H402-C405 PolarHBondContact O-N 3.31Å; H402-F406 PolarHBondContact O-N 3.24Å
403E90.5Very high92.1Very high81 Ų8168.3 Ų68.338%0.37933%0.332SS..THydrogen-bonded Turntrans-52.9-43.5175.8-177.7147.4-133.400112.9R392 Y394 C405 F406R392-E403 IonicContact NH2-OE1 3.72Å; Y394-E403 HydrophobicContact CD2-CB 4.3Å; Y394-E403 HydrophobicContact CE2-CB 3.69Å; Y394-E403 HydrophobicContact CE2-CG 3.77Å; Y394-E403 PolarHBondContact OH-OE1 3.05Å; E403-C405 VanDerWaalsContact C-N 3.26Å; E403-C405 PolarHBondContact O-N 3.31Å; E403-F406 PolarHBondContact O-N 3.28Å
404E91.2Very high92.2Very high139 Ų13965.8 Ų65.865%0.6533%0.327SS*.THydrogen-bonded Turntrans-74.5-11.6176.361.8-169-174.600114.3H402 L407H402-E404 HydrophobicContact CB-CG 4.03Å; H402-E404 PolarHBondContact O-N 3.12Å; E404-L407 WeakPolarHBondContact O-CD1 3.47Å; E404-L407 WeakPolarHBondContact O-CD2 3.22Å; E404-L407 WeakPolarHBondContact O-CG 3.28Å
405C92.8Very high92.3Very high31 Ų3164.6 Ų64.621%0.20932%0.322CS..THydrogen-bonded Turntrans-99.6-20176.1-68.80000112.3C380 W401 H402 E403 L407C380-C405 VanDerWaalsContact SG-CB 3.52Å; C380-C405 VanDerWaalsContact SG-SG 3.67Å; W401-C405 HydrophobicContact CB-CB 4.1Å; H402-C405 HydrophobicContact CB-CB 4.1Å; H402-C405 CarbonylContact O-C 3.54Å; H402-C405 WeakPolarHBondContact O-CA 2.92Å; H402-C405 PolarHBondContact O-N 3.31Å; E403-C405 VanDerWaalsContact C-N 3.26Å; E403-C405 PolarHBondContact O-N 3.31Å; C405-L407 PolarHBondContact O-N 3.46Å
406F93.6Very high92.1Very high7 Ų759.1 Ų59.13%0.03130%0.299CS..SBendtrans-82.766.8176.3-162.2-118.8000111.3Y394 W401 H402 E403 I415 F420 V427Y394-F406 HydrophobicContact CD2-CB 4.3Å; Y394-F406 HydrophobicContact CG-CB 4.44Å; Y394-F406 HydrophobicContact CG-CD1 4.2Å; Y394-F406 HydrophobicContact CG-CG 4.43Å; W401-F406 HydrophobicContact CB-CB 3.95Å; W401-F406 HydrophobicContact CB-CD2 4.27Å; W401-F406 AromaticContact CD2-CD2 3.94Å; W401-F406 HydrophobicContact CD2-CD2 3.94Å; W401-F406 AromaticContact CE3-CD2 3.76Å; W401-F406 HydrophobicContact CE3-CD2 3.76Å; W401-F406 HydrophobicContact CE3-CE2 4Å; W401-F406 HydrophobicContact CG-CD2 4.19Å; W401-F406 HydrophobicContact CZ3-CD2 4.34Å; W401-F406 HydrophobicContact CZ3-CE2 4.13Å; H402-F406 PolarHBondContact O-N 3.24Å; E403-F406 PolarHBondContact O-N 3.28Å; F406-I415 HydrophobicContact CD1-CB 3.91Å; F406-I415 HydrophobicContact CD1-CG2 4.36Å; F406-I415 HydrophobicContact CE1-CB 4.03Å; F406-I415 HydrophobicContact CE1-CD1 4.45Å; F406-I415 HydrophobicContact CE1-CG2 4.03Å; F406-I415 PolarHBondContact O-N 3Å; F406-F420 HydrophobicContact CE1-CD1 4.05Å; F406-F420 HydrophobicContact CE1-CE1 4.08Å; F406-F420 HydrophobicContact CZ-CD1 4.02Å; F406-F420 AromaticContact CZ-CE1 3.78Å; F406-F420 HydrophobicContact CZ-CE1 3.78Å; F406-F420 HydrophobicContact CZ-CE2 4.41Å; F406-F420 HydrophobicContact CZ-CG 4.45Å; F406-F420 AromaticContact CZ-CZ 3.99Å; F406-F420 HydrophobicContact CZ-CZ 3.99Å; F406-V427 HydrophobicContact CD2-CG2 4.43Å; F406-V427 HydrophobicContact CE2-CG1 4.03Å; F406-V427 HydrophobicContact CE2-CG2 4Å; F406-V427 HydrophobicContact CZ-CB 4.48Å; F406-V427 HydrophobicContact CZ-CG1 4.06Å; F406-V427 HydrophobicContact CZ-CG2 4.22Å
407L93.4Very high92.1Very high59 Ų5960.1 Ų60.131%0.30932%0.32SS..BIsolated β-bridgetrans-98.2144.3-170.2-56.9-179.1000112.5E404 C405 V409 Q413 P414 V427E404-L407 WeakPolarHBondContact O-CD1 3.47Å; E404-L407 WeakPolarHBondContact O-CD2 3.22Å; E404-L407 WeakPolarHBondContact O-CG 3.28Å; C405-L407 PolarHBondContact O-N 3.46Å; L407-V409 PolarHBondContact O-N 2.99Å; L407-Q413 WeakPolarHBondContact CA-O 3.2Å; L407-P414 HydrophobicContact CD2-CB 4.12Å; L407-P414 HydrophobicContact CD2-CG 3.68Å; L407-V427 WeakPolarHBondContact O-CG2 3.26Å
408C94.7Very high92.2Very high0 Ų059 Ų590%032%0.321CS..  trans-63128.6167.1174.90000110.2E410 C411 K412 Q413 I415 V427 C429C408-E410 PolarHBondContact O-N 2.88Å; C408-E410 PolarHBondContact SG-N 3.36Å; C408-E410 VanDerWaalsContact SG-N 3.43Å; C408-C411 VanDerWaalsContact CB-SG 3.51Å; C408-C411 VanDerWaalsContact SG-SG 3.68Å; C408-K412 WeakPolarHBondContact O-CA 3.18Å; C408-K412 PolarHBondContact O-N 3.34Å; C408-Q413 PolarHBondContact N-O 3.39Å; C408-I415 HydrophobicContact CB-CD1 4.27Å; C408-I415 HydrophobicContact CB-CG1 4.11Å; C408-V427 WeakPolarHBondContact CA-O 3.49Å; C408-C429 HydrophobicContact CB-CB 3.94Å; C408-C429 PolarHBondContact SG-N 2.99Å; C408-C429 PolarHBondContact SG-SG 2.96Å
409V92.4Very high92.4Very high30 Ų3060.5 Ų60.518%0.18232%0.32CS..THydrogen-bonded Turntrans-61.2-29.9179.766.40000112.9L407 K412 Q426 V427 V428L407-V409 PolarHBondContact O-N 2.99Å; V409-K412 VanDerWaalsContact O-CE 3.26Å; V409-K412 WeakPolarHBondContact O-CE 3.47Å; V409-K412 PolarHBondContact O-NZ 2.78Å; V409-Q426 HydrophobicContact CB-CB 4.23Å; V409-Q426 HydrophobicContact CG1-CB 4.22Å; V409-Q426 HydrophobicContact CG2-CG 4.46Å; V409-V427 PolarHBondContact N-O 2.87Å; V409-V428 HydrophobicContact CG1-CG2 3.74Å
410E94.1Very high92.5Very high56 Ų5659.5 Ų59.526%0.26232%0.315SS..THydrogen-bonded Turntrans-82.3-46.7-175.6-65.1-55.1133.700114.1C408 V428 C432 K436 Y437C408-E410 PolarHBondContact O-N 2.88Å; C408-E410 PolarHBondContact SG-N 3.36Å; C408-E410 VanDerWaalsContact SG-N 3.43Å; E410-V428 HydrophobicContact CG-CG1 3.9Å; E410-V428 HydrophobicContact CG-CG2 4.49Å; E410-C432 HydrophobicContact CB-CB 3.67Å; E410-C432 HydrophobicContact CG-CB 4.08Å; E410-K436 HydrophobicContact CG-CD 4.39Å; E410-K436 VanDerWaalsContact OE2-CD 3.29Å; E410-K436 WeakPolarHBondContact OE2-CD 3.48Å; E410-K436 WeakPolarHBondContact OE2-CE 3.13Å; E410-K436 IonicContact OE2-NZ 2.87Å; E410-K436 PolarHBondContact OE2-NZ 2.82Å; E410-Y437 HydrophobicContact CG-CE2 4.23Å; E410-Y437 PolarHBondContact OE1-OH 2.85Å
411C94.9Very high92.3Very high50 Ų5060.5 Ų60.534%0.33832%0.321SS..THydrogen-bonded Turntrans-106.2-5.4-177.165.60000114.2C408 Q413C408-C411 VanDerWaalsContact CB-SG 3.51Å; C408-C411 VanDerWaalsContact SG-SG 3.68Å; C411-Q413 HydrophobicContact CB-CG 4.34Å; C411-Q413 PolarHBondContact O-N 3.45Å
412K93.7Very high92.1Very high128 Ų12861.9 Ų61.956%0.55733%0.334SS*.  trans56.916.5-176.1-51.1-54.3-172-166.40114.6C408 V409C408-K412 WeakPolarHBondContact O-CA 3.18Å; C408-K412 PolarHBondContact O-N 3.34Å; V409-K412 VanDerWaalsContact O-CE 3.26Å; V409-K412 WeakPolarHBondContact O-CE 3.47Å; V409-K412 PolarHBondContact O-NZ 2.78Å
413Q94.2Very high91.7Very high123 Ų12367.2 Ų67.258%0.57535%0.354SS*.  trans-87.8145.6175.8-64.4-60.9-42.500111.3L407 C408 C411 I415L407-Q413 WeakPolarHBondContact CA-O 3.2Å; C408-Q413 PolarHBondContact N-O 3.39Å; C411-Q413 HydrophobicContact CB-CG 4.34Å; C411-Q413 PolarHBondContact O-N 3.45Å; Q413-I415 PolarHBondContact O-N 2.99Å
414P92.3Very high91.3Very high58 Ų5871.6 Ų71.638%0.37737%0.374SS..BIsolated β-bridgetrans-56.4126.9173.3-25.434.2000111.8L407L407-P414 HydrophobicContact CD2-CB 4.12Å; L407-P414 HydrophobicContact CD2-CG 3.68Å
415I92.9Very high90.6Very high5 Ų571.9 Ų71.93%0.02638%0.38CS..  trans-75.6-40.9173.9-61.7-176.6000109.2F406 C408 Q413 K418 F420 V427 C429F406-I415 HydrophobicContact CD1-CB 3.91Å; F406-I415 HydrophobicContact CD1-CG2 4.36Å; F406-I415 HydrophobicContact CE1-CB 4.03Å; F406-I415 HydrophobicContact CE1-CD1 4.45Å; F406-I415 HydrophobicContact CE1-CG2 4.03Å; F406-I415 PolarHBondContact O-N 3Å; C408-I415 HydrophobicContact CB-CD1 4.27Å; C408-I415 HydrophobicContact CB-CG1 4.11Å; Q413-I415 PolarHBondContact O-N 2.99Å; I415-K418 HydrophobicContact CG2-CB 4.32Å; I415-K418 WeakPolarHBondContact CG2-O 3.3Å; I415-K418 VanDerWaalsContact O-CB 3.29Å; I415-K418 WeakPolarHBondContact O-CB 3.47Å; I415-K418 WeakPolarHBondContact O-CG 3.43Å; I415-K418 PolarHBondContact O-N 3.29Å; I415-F420 HydrophobicContact CD1-CB 3.82Å; I415-F420 HydrophobicContact CG2-CB 4.01Å; I415-F420 HydrophobicContact CG2-CD1 4.32Å; I415-V427 HydrophobicContact CD1-CB 3.82Å; I415-V427 HydrophobicContact CD1-CG2 3.52Å; I415-C429 HydrophobicContact CG1-CB 4.32Å
416G88.3Confident90.3Very high8 Ų875.8 Ų75.88%0.08240%0.395CS..THydrogen-bonded Turntrans58.7-135.6-174.700000111.7Y394 K418Y394-G416 VanDerWaalsContact CE1-O 3.25Å; Y394-G416 WeakPolarHBondContact CE1-O 3.49Å; Y394-G416 VanDerWaalsContact OH-C 3.3Å; Y394-G416 WeakPolarHBondContact OH-CA 3.36Å; G416-K418 PolarHBondContact O-N 2.9Å
417A87.8Confident90.1Very high85 Ų8576.3 Ų76.370%0.70240%0.399SS*.THydrogen-bonded Turntrans-81.25178.900000114.2Y394Y394-A417 HydrophobicContact CE1-CB 4.27Å; Y394-A417 PolarHBondContact OH-N 3.17Å
418K90.1Very high90.2Very high159 Ų15973.6 Ų73.669%0.69139%0.385SS*.SBendtrans-75.4155.9-179.8-59.8172.7-173.8168.90110.6I415 G416I415-K418 HydrophobicContact CG2-CB 4.32Å; I415-K418 WeakPolarHBondContact CG2-O 3.3Å; I415-K418 VanDerWaalsContact O-CB 3.29Å; I415-K418 WeakPolarHBondContact O-CB 3.47Å; I415-K418 WeakPolarHBondContact O-CG 3.43Å; I415-K418 PolarHBondContact O-N 3.29Å; G416-K418 PolarHBondContact O-N 2.9Å
419S90.5Very high90.2Very high94 Ų9474.7 Ų74.766%0.65739%0.392SS*.  trans-61.9146.1173-52.20000111.6
420F92.7Very high90.2Very high53 Ų5375.4 Ų75.423%0.23240%0.396CS..EExtended strand (participates in β ladder)trans-139.2161.6177.663.8-88.8000110.6Y396 F406 I415 V427 V428Y396-F420 HydrophobicContact CD1-CE2 4.23Å; Y396-F420 HydrophobicContact CD1-CZ 4.32Å; Y396-F420 HydrophobicContact CD2-CE2 4.18Å; Y396-F420 AromaticContact CD2-CZ 3.67Å; Y396-F420 HydrophobicContact CD2-CZ 3.67Å; Y396-F420 HydrophobicContact CE1-CE2 4.17Å; Y396-F420 HydrophobicContact CE2-CE2 4.12Å; Y396-F420 AromaticContact CE2-CZ 3.98Å; Y396-F420 HydrophobicContact CE2-CZ 3.98Å; Y396-F420 HydrophobicContact CG-CE2 4.23Å; Y396-F420 AromaticContact CG-CZ 3.86Å; Y396-F420 HydrophobicContact CG-CZ 3.86Å; F406-F420 HydrophobicContact CE1-CD1 4.05Å; F406-F420 HydrophobicContact CE1-CE1 4.08Å; F406-F420 HydrophobicContact CZ-CD1 4.02Å; F406-F420 AromaticContact CZ-CE1 3.78Å; F406-F420 HydrophobicContact CZ-CE1 3.78Å; F406-F420 HydrophobicContact CZ-CE2 4.41Å; F406-F420 HydrophobicContact CZ-CG 4.45Å; F406-F420 AromaticContact CZ-CZ 3.99Å; F406-F420 HydrophobicContact CZ-CZ 3.99Å; I415-F420 HydrophobicContact CD1-CB 3.82Å; I415-F420 HydrophobicContact CG2-CB 4.01Å; I415-F420 HydrophobicContact CG2-CD1 4.32Å; F420-V427 HydrophobicContact CD2-CB 3.87Å; F420-V427 HydrophobicContact CD2-CG1 3.53Å; F420-V427 HydrophobicContact CE2-CB 4.46Å; F420-V427 HydrophobicContact CE2-CG1 3.63Å; F420-V427 HydrophobicContact CG-CB 4.37Å; F420-V427 HydrophobicContact CG-CG1 4.37Å; F420-V428 WeakPolarHBondContact CA-O 3.32Å
421I91.3Very high90.1Very high56 Ų5677.1 Ų77.129%0.28741%0.413SS..EExtended strand (participates in β ladder)trans-109.7117176-51.3-61.6000108.1V428 Y433I421-V428 PolarHBondContact N-O 3.33Å; I421-V428 PolarHBondContact O-N 2.84Å; I421-V428 VanDerWaalsContact O-N 3.07Å; I421-Y433 HydrophobicContact CB-CD2 3.9Å; I421-Y433 HydrophobicContact CB-CE2 4.39Å; I421-Y433 HydrophobicContact CB-CG 4.17Å; I421-Y433 HydrophobicContact CG1-CD1 4.09Å; I421-Y433 HydrophobicContact CG1-CD2 4Å; I421-Y433 HydrophobicContact CG1-CG 3.75Å; I421-Y433 HydrophobicContact CG2-CD2 3.76Å; I421-Y433 HydrophobicContact CG2-CE2 3.74Å; I421-Y433 HydrophobicContact CG2-CG 4.37Å
422P89.5Confident90.1Very high60 Ų6075.9 Ų75.939%0.3940%0.404SS..EExtended strand (participates in β ladder)trans-70.9132.8175.328.1-32.3000110Y396Y396-P422 HydrophobicContact CE1-CB 4.23Å; Y396-P422 VanDerWaalsContact OH-CB 3.3Å; Y396-P422 WeakPolarHBondContact OH-CB 3.41Å
423R84.7Confident90Very high130 Ų13073.4 Ų73.449%0.49139%0.392SS..EExtended strand (participates in β ladder)trans-132.3104.8174.5-131-173.8171.6-116.7-4.2107.8N425 Q426 V428R423-N425 PolarHBondContact O-N 3.45Å; R423-N425 VanDerWaalsContact O-N 3.09Å; R423-Q426 PolarHBondContact N-O 3.41Å; R423-Q426 PolarHBondContact O-N 2.85Å; R423-V428 HydrophobicContact CB-CG2 4.42Å
424E81.1Confident89.9Confident173 Ų17369.7 Ų69.781%0.80837%0.374SS*.THydrogen-bonded Turntrans54.6-111.1-171.1-59.6170.6-170.900111.2
425N77.7Confident89.7Confident145 Ų14570 Ų7078%0.77538%0.382SS*.THydrogen-bonded Turntrans-107.114177.6-73.1-15.3000113.3R423R423-N425 PolarHBondContact O-N 3.45Å; R423-N425 VanDerWaalsContact O-N 3.09Å
426Q85.7Confident89.5Confident112 Ų11276.1 Ų76.152%0.52341%0.408SS..EExtended strand (participates in β ladder)trans-120156.6-179.7-66.4175.5-15.800111V409 R423V409-Q426 HydrophobicContact CB-CB 4.23Å; V409-Q426 HydrophobicContact CG1-CB 4.22Å; V409-Q426 HydrophobicContact CG2-CG 4.46Å; R423-Q426 PolarHBondContact N-O 3.41Å; R423-Q426 PolarHBondContact O-N 2.85Å
427V90.8Very high89.5Confident19 Ų1979.3 Ų79.312%0.11542%0.418CS..EExtended strand (participates in β ladder)trans-113.1131.5178-65.50000110.1F406 L407 C408 V409 I415 F420F406-V427 HydrophobicContact CD2-CG2 4.43Å; F406-V427 HydrophobicContact CE2-CG1 4.03Å; F406-V427 HydrophobicContact CE2-CG2 4Å; F406-V427 HydrophobicContact CZ-CB 4.48Å; F406-V427 HydrophobicContact CZ-CG1 4.06Å; F406-V427 HydrophobicContact CZ-CG2 4.22Å; L407-V427 WeakPolarHBondContact O-CG2 3.26Å; C408-V427 WeakPolarHBondContact CA-O 3.49Å; V409-V427 PolarHBondContact N-O 2.87Å; I415-V427 HydrophobicContact CD1-CB 3.82Å; I415-V427 HydrophobicContact CD1-CG2 3.52Å; F420-V427 HydrophobicContact CD2-CB 3.87Å; F420-V427 HydrophobicContact CD2-CG1 3.53Å; F420-V427 HydrophobicContact CE2-CB 4.46Å; F420-V427 HydrophobicContact CE2-CG1 3.63Å; F420-V427 HydrophobicContact CG-CB 4.37Å; F420-V427 HydrophobicContact CG-CG1 4.37Å
428V94.4Very high89.5Confident2 Ų276.1 Ų76.11%0.01239%0.392CS..EExtended strand (participates in β ladder)trans-113.7130.9176.2-173.20000108V409 E410 F420 I421 R423 C432 Y437V409-V428 HydrophobicContact CG1-CG2 3.74Å; E410-V428 HydrophobicContact CG-CG1 3.9Å; E410-V428 HydrophobicContact CG-CG2 4.49Å; F420-V428 WeakPolarHBondContact CA-O 3.32Å; I421-V428 PolarHBondContact N-O 3.33Å; I421-V428 PolarHBondContact O-N 2.84Å; I421-V428 VanDerWaalsContact O-N 3.07Å; R423-V428 HydrophobicContact CB-CG2 4.42Å; V428-C432 HydrophobicContact CG1-CB 3.76Å; V428-Y437 HydrophobicContact CG1-CE2 4.2Å; V428-Y437 HydrophobicContact CG2-CE2 4.31Å
429C95.1Very high89.5Confident22 Ų2274.7 Ų74.715%0.14939%0.388CS..EExtended strand (participates in β ladder)trans-68.7150173.171.40000110.6C408 I415 P431 C432 Y433C408-C429 HydrophobicContact CB-CB 3.94Å; C408-C429 PolarHBondContact SG-N 2.99Å; C408-C429 PolarHBondContact SG-SG 2.96Å; I415-C429 HydrophobicContact CG1-CB 4.32Å; C429-P431 VanDerWaalsContact C-N 3.35Å; C429-C432 PolarHBondContact O-N 3.02Å; C429-C432 VanDerWaalsContact O-N 3.12Å; C429-C432 PolarHBondContact SG-SG 2.8Å; C429-Y433 PolarHBondContact O-N 3.24Å
430V92.3Very high89.6Confident45 Ų4575.7 Ų75.727%0.27338%0.377SS..Hα-helixtrans-51.6-45.3-177.81740000113C432 Y433 E434V430-C432 PolarHBondContact O-N 3.2Å; V430-Y433 PolarHBondContact O-N 2.8Å; V430-E434 HydrophobicContact CG1-CG 4.19Å; V430-E434 WeakPolarHBondContact O-CG 3.45Å; V430-E434 PolarHBondContact O-N 3.38Å
431P92.7Very high89.7Confident93 Ų9373.2 Ų73.260%0.60437%0.367SS*.Hα-helixtrans-59.9-43.9178.2-25.535000113.9C429 Y433 E434 A435C429-P431 VanDerWaalsContact C-N 3.35Å; P431-Y433 VanDerWaalsContact C-N 3.31Å; P431-Y433 PolarHBondContact O-N 2.86Å; P431-E434 PolarHBondContact O-N 2.85Å; P431-A435 VanDerWaalsContact O-CB 3.31Å; P431-A435 WeakPolarHBondContact O-CB 3.36Å; P431-A435 PolarHBondContact O-N 3.48Å
432C94.5Very high89.8Confident23 Ų2373.6 Ų73.616%0.15537%0.371CS..Hα-helixtrans-67.2-36177.5-72.10000111.7E410 V428 C429 V430 A435 K436E410-C432 HydrophobicContact CB-CB 3.67Å; E410-C432 HydrophobicContact CG-CB 4.08Å; V428-C432 HydrophobicContact CG1-CB 3.76Å; C429-C432 PolarHBondContact O-N 3.02Å; C429-C432 VanDerWaalsContact O-N 3.12Å; C429-C432 PolarHBondContact SG-SG 2.8Å; V430-C432 PolarHBondContact O-N 3.2Å; C432-A435 PolarHBondContact O-N 2.93Å; C432-K436 PolarHBondContact O-N 3.39Å
433Y92.1Very high89.9Confident77 Ų7776.1 Ų76.130%0.30238%0.376SS..Hα-helixtrans-65.4-48.1176-178.6-88.5000111.9I421 C429 V430 P431 A435 K436 Y437 A438I421-Y433 HydrophobicContact CB-CD2 3.9Å; I421-Y433 HydrophobicContact CB-CE2 4.39Å; I421-Y433 HydrophobicContact CB-CG 4.17Å; I421-Y433 HydrophobicContact CG1-CD1 4.09Å; I421-Y433 HydrophobicContact CG1-CD2 4Å; I421-Y433 HydrophobicContact CG1-CG 3.75Å; I421-Y433 HydrophobicContact CG2-CD2 3.76Å; I421-Y433 HydrophobicContact CG2-CE2 3.74Å; I421-Y433 HydrophobicContact CG2-CG 4.37Å; C429-Y433 PolarHBondContact O-N 3.24Å; V430-Y433 PolarHBondContact O-N 2.8Å; P431-Y433 VanDerWaalsContact C-N 3.31Å; P431-Y433 PolarHBondContact O-N 2.86Å; Y433-A435 VanDerWaalsContact C-N 3.27Å; Y433-A435 PolarHBondContact O-N 2.89Å; Y433-K436 PolarHBondContact O-N 2.93Å; Y433-Y437 AromaticContact CD2-CD2 3.74Å; Y433-Y437 HydrophobicContact CD2-CD2 3.74Å; Y433-Y437 HydrophobicContact CD2-CG 4.28Å; Y433-Y437 HydrophobicContact CE2-CD2 4.33Å; Y433-Y437 HydrophobicContact CE2-CG 4.46Å; Y433-Y437 HydrophobicContact CG-CD2 4.36Å; Y433-Y437 WeakPolarHBondContact O-CA 3.2Å; Y433-Y437 PolarHBondContact O-N 2.81Å; Y433-A438 HydrophobicContact CD1-CB 4.33Å; Y433-A438 HydrophobicContact CE1-CB 4.12Å; Y433-A438 PolarHBondContact O-N 2.79Å
434E91.2Very high90.3Very high44 Ų4472.3 Ų72.321%0.20637%0.369CS..Hα-helixtrans-60.5-37.2176.3-70.7-170.1161.900112.2V430 P431 V447 R449V430-E434 HydrophobicContact CG1-CG 4.19Å; V430-E434 WeakPolarHBondContact O-CG 3.45Å; V430-E434 PolarHBondContact O-N 3.38Å; P431-E434 PolarHBondContact O-N 2.85Å; E434-V447 HydrophobicContact CB-CG2 4.48Å; E434-V447 HydrophobicContact CG-CG1 4.36Å; E434-R449 IonicContact OE1-CZ 3.75Å; E434-R449 IonicContact OE1-NE 2.76Å; E434-R449 PolarHBondContact OE1-NE 3.1Å; E434-R449 IonicContact OE1-NH2 3.9Å; E434-R449 PolarHBondContact OE1-NH2 3.33Å; E434-R449 IonicContact OE2-CZ 3.5Å; E434-R449 IonicContact OE2-NE 3.65Å; E434-R449 IonicContact OE2-NH2 3.44Å; E434-R449 PolarHBondContact OE2-NH2 3.29Å
435A89Confident90.9Very high65 Ų6567.8 Ų67.854%0.53736%0.357SS..Hα-helixtrans-70.2-47.7179.200000113P431 C432 Y433P431-A435 VanDerWaalsContact O-CB 3.31Å; P431-A435 WeakPolarHBondContact O-CB 3.36Å; P431-A435 PolarHBondContact O-N 3.48Å; C432-A435 PolarHBondContact O-N 2.93Å; Y433-A435 VanDerWaalsContact C-N 3.27Å; Y433-A435 PolarHBondContact O-N 2.89Å
436K88.4Confident91.6Very high134 Ų13466.7 Ų66.758%0.58335%0.347SS*.Hα-helixtrans-98.9-29.5-169.8-71.7-169.1176.2-174.50115.3E410 C432 Y433E410-K436 HydrophobicContact CG-CD 4.39Å; E410-K436 VanDerWaalsContact OE2-CD 3.29Å; E410-K436 WeakPolarHBondContact OE2-CD 3.48Å; E410-K436 WeakPolarHBondContact OE2-CE 3.13Å; E410-K436 IonicContact OE2-NZ 2.87Å; E410-K436 PolarHBondContact OE2-NZ 2.82Å; C432-K436 PolarHBondContact O-N 3.39Å; Y433-K436 PolarHBondContact O-N 2.93Å
437Y87.5Confident91.8Very high74 Ų7462.3 Ų62.329%0.2933%0.328SS..THydrogen-bonded Turntrans-124.1-21.2-165.1-53.6-56.4000114.7E410 V428 Y433E410-Y437 HydrophobicContact CG-CE2 4.23Å; E410-Y437 PolarHBondContact OE1-OH 2.85Å; V428-Y437 HydrophobicContact CG1-CE2 4.2Å; V428-Y437 HydrophobicContact CG2-CE2 4.31Å; Y433-Y437 AromaticContact CD2-CD2 3.74Å; Y433-Y437 HydrophobicContact CD2-CD2 3.74Å; Y433-Y437 HydrophobicContact CD2-CG 4.28Å; Y433-Y437 HydrophobicContact CE2-CD2 4.33Å; Y433-Y437 HydrophobicContact CE2-CG 4.46Å; Y433-Y437 HydrophobicContact CG-CD2 4.36Å; Y433-Y437 WeakPolarHBondContact O-CA 3.2Å; Y433-Y437 PolarHBondContact O-N 2.81Å
438A88.4Confident91.8Very high19 Ų1962.8 Ų62.816%0.15733%0.329CS..  trans-74139.4-173.900000112.3Y433 V447Y433-A438 HydrophobicContact CD1-CB 4.33Å; Y433-A438 HydrophobicContact CE1-CB 4.12Å; Y433-A438 PolarHBondContact O-N 2.79Å; A438-V447 HydrophobicContact CB-CB 4.45Å; A438-V447 HydrophobicContact CB-CG1 3.38Å; A438-V447 HydrophobicContact CB-CG2 4.25Å
439Q89.3Confident91.3Very high128 Ų12871.4 Ų71.460%0.59836%0.362SS*.  trans-67.7138.3176.1-64.8-176.34.400110.5I448 P459Q439-I448 PolarHBondContact O-N 3.19Å; Q439-P459 HydrophobicContact CB-CB 4.29Å; Q439-P459 HydrophobicContact CB-CG 4.17Å
440R93.3Very high90.7Very high116 Ų11681.4 Ų81.444%0.43840%0.396SS..BIsolated β-bridgetrans-109.9135.6-178.5-67.8178.5-179.7-81.2-5.8110.4T442 S445 E446 V447 P459R440-T442 PolarHBondContact O-N 3.01Å; R440-S445 WeakPolarHBondContact CD-O 3.43Å; R440-S445 PolarHBondContact NH1-O 2.84Å; R440-E446 WeakPolarHBondContact CA-O 3.5Å; R440-V447 HydrophobicContact CG-CG2 4.36Å; R440-P459 WeakPolarHBondContact O-CG 3.42Å
441C95.2Very high90.1Very high1 Ų181.6 Ų81.61%0.00741%0.407CS..  trans-63.4131.7-179.9170.80000111.4K443 C444 S445 E446 I448 P459 H461 C464C441-K443 PolarHBondContact O-N 3.13Å; C441-K443 PolarHBondContact SG-N 3.41Å; C441-K443 VanDerWaalsContact SG-N 3.4Å; C441-C444 VanDerWaalsContact CB-SG 3.58Å; C441-C444 PolarHBondContact O-N 2.97Å; C441-C444 VanDerWaalsContact SG-SG 3.65Å; C441-S445 VanDerWaalsContact O-CA 3.23Å; C441-S445 WeakPolarHBondContact O-CA 3.27Å; C441-S445 PolarHBondContact O-N 3.35Å; C441-E446 PolarHBondContact N-O 3.39Å; C441-I448 HydrophobicContact CB-CD1 4.26Å; C441-I448 HydrophobicContact CB-CG1 4.06Å; C441-P459 CarbonylContact C-O 3.54Å; C441-P459 WeakPolarHBondContact CA-O 3.48Å; C441-H461 VanDerWaalsContact CB-CE1 3.43Å; C441-H461 WeakPolarHBondContact CB-CE1 3.35Å; C441-H461 WeakPolarHBondContact CB-ND1 3.32Å; C441-H461 PolarHBondContact SG-N 3.41Å; C441-H461 VanDerWaalsContact SG-N 3.37Å; C441-H461 PolarHBondContact SG-ND1 3.17Å; C441-H461 VanDerWaalsContact SG-ND1 3.45Å; C441-C464 WeakPolarHBondContact SG-CB 3.41Å
442T92.9Very high89.9Confident63 Ų6378.9 Ų78.939%0.38740%0.396SS..THydrogen-bonded Turntrans-62.5-27179.3-52.60000113.8R440 N458 P459 W460R440-T442 PolarHBondContact O-N 3.01Å; T442-N458 HydrophobicContact CG2-CB 4.47Å; T442-N458 WeakPolarHBondContact OG1-CB 3.41Å; T442-P459 PolarHBondContact N-O 2.88Å; T442-P459 PolarHBondContact OG1-O 3.46Å; T442-P459 VanDerWaalsContact OG1-O 3.06Å; T442-W460 HydrophobicContact CG2-CH2 3.82Å; T442-W460 HydrophobicContact CG2-CZ2 3.54Å
443K91Very high89.8Confident114 Ų11479.3 Ų79.350%0.49640%0.398SS..THydrogen-bonded Turntrans-79.5-45.4178.9-165.1170.8176.7-176.90113.4C441 W460 C464 T466C441-K443 PolarHBondContact O-N 3.13Å; C441-K443 PolarHBondContact SG-N 3.41Å; C441-K443 VanDerWaalsContact SG-N 3.4Å; K443-W460 HydrophobicContact CB-CE3 3.8Å; K443-W460 HydrophobicContact CB-CZ3 3.62Å; K443-W460 HydrophobicContact CG-CZ3 4.34Å; K443-C464 HydrophobicContact CB-CB 3.75Å; K443-C464 HydrophobicContact CD-CB 3.79Å; K443-C464 WeakPolarHBondContact CD-O 3.29Å; K443-C464 HydrophobicContact CG-CB 4.36Å; K443-C464 PolarHBondContact NZ-O 3.31Å; K443-T466 PolarHBondContact NZ-OG1 3.34Å
444C94.3Very high89.8Confident49 Ų4980.3 Ų80.333%0.33141%0.412SS..THydrogen-bonded Turntrans-118.5-4.5-167.269.90000114C441 E446 H461C441-C444 VanDerWaalsContact CB-SG 3.58Å; C441-C444 PolarHBondContact O-N 2.97Å; C441-C444 VanDerWaalsContact SG-SG 3.65Å; C444-E446 PolarHBondContact O-N 2.87Å; C444-H461 VanDerWaalsContact SG-CE1 3.55Å; C444-H461 PolarHBondContact SG-ND1 2.91Å
445S92.4Very high89.7Confident79 Ų7980 Ų8055%0.55241%0.409SS*.  trans63.21.4-179.3-54.90000116R440 C441R440-S445 WeakPolarHBondContact CD-O 3.43Å; R440-S445 PolarHBondContact NH1-O 2.84Å; C441-S445 VanDerWaalsContact O-CA 3.23Å; C441-S445 WeakPolarHBondContact O-CA 3.27Å; C441-S445 PolarHBondContact O-N 3.35Å
446E92.7Very high89.6Confident121 Ų12182.1 Ų82.157%0.56541%0.406SS*.  trans-79.8153.8176-66-54.4134.200112.6R440 C441 C444 H461R440-E446 WeakPolarHBondContact CA-O 3.5Å; C441-E446 PolarHBondContact N-O 3.39Å; C444-E446 PolarHBondContact O-N 2.87Å; E446-H461 PolarHBondContact O-CE1 3.44Å
447V90.7Very high89.6Confident21 Ų2178.9 Ų78.913%0.12741%0.411CS..BIsolated β-bridgetrans-66.4135-178.3173.80000111.5E434 A438 R440 R449 H461E434-V447 HydrophobicContact CB-CG2 4.48Å; E434-V447 HydrophobicContact CG-CG1 4.36Å; A438-V447 HydrophobicContact CB-CB 4.45Å; A438-V447 HydrophobicContact CB-CG1 3.38Å; A438-V447 HydrophobicContact CB-CG2 4.25Å; R440-V447 HydrophobicContact CG-CG2 4.36Å; V447-R449 HydrophobicContact CG1-CG 4.24Å; V447-R449 PolarHBondContact O-N 3.31Å; V447-H461 PolarHBondContact O-NE2 3.36Å
448I90.6Very high89.9Confident28 Ų2879.2 Ų79.214%0.14442%0.418CS..  trans-85.887.4174.9-57.1169.4000109Q439 C441 P459Q439-I448 PolarHBondContact O-N 3.19Å; C441-I448 HydrophobicContact CB-CD1 4.26Å; C441-I448 HydrophobicContact CB-CG1 4.06Å; I448-P459 HydrophobicContact CD1-CB 3.72Å; I448-P459 HydrophobicContact CD1-CG 4.47Å
449R84.1Confident90.1Very high184 Ų18479.5 Ų79.569%0.69442%0.418SS*.  trans-67.9-33.7-178.1-71.3-178.8167.8157.53.3113.8E434 V447E434-R449 IonicContact OE1-CZ 3.75Å; E434-R449 IonicContact OE1-NE 2.76Å; E434-R449 PolarHBondContact OE1-NE 3.1Å; E434-R449 IonicContact OE1-NH2 3.9Å; E434-R449 PolarHBondContact OE1-NH2 3.33Å; E434-R449 IonicContact OE2-CZ 3.5Å; E434-R449 IonicContact OE2-NE 3.65Å; E434-R449 IonicContact OE2-NH2 3.44Å; E434-R449 PolarHBondContact OE2-NH2 3.29Å; V447-R449 HydrophobicContact CG1-CG 4.24Å; V447-R449 PolarHBondContact O-N 3.31Å
450R82.3Confident90.4Very high232 Ų23275.6 Ų75.688%0.87540%0.398SS*.SBendtrans-147.6129.8-179.2-70.3-170.7176.3-147.3-1.2111.8G452R450-G452 PolarHBondContact O-N 2.79Å
451G79.3Confident90.5Very high49 Ų4971.6 Ų71.651%0.50538%0.384SS..  trans56.850.4159.100000116K462G451-K462 WeakPolarHBondContact O-CD 3.3Å; G451-K462 WeakPolarHBondContact O-CE 3.48Å; G451-K462 VanDerWaalsContact O-CG 3.29Å; G451-K462 WeakPolarHBondContact O-CG 3.3Å
452G89.3Confident90.4Very high35 Ų3575.7 Ų75.736%0.36140%0.402SS..  trans-71.8177.3171.500000113.9R450 W460R450-G452 PolarHBondContact O-N 2.79Å; G452-W460 CarbonylContact C-O 3.56Å; G452-W460 WeakPolarHBondContact CA-O 3.47Å
453V92.1Very high90.4Very high32 Ų3278.6 Ų78.619%0.19441%0.411CS..EExtended strand (participates in β ladder)trans-121.2147.8172.2-68.20000110.1W460 K462 F465 A475V453-W460 HydrophobicContact CG2-CB 4.07Å; V453-W460 PolarHBondContact N-O 3.49Å; V453-W460 PolarHBondContact O-N 3.37Å; V453-K462 HydrophobicContact CG1-CG 3.93Å; V453-F465 HydrophobicContact CG2-CB 3.72Å; V453-F465 HydrophobicContact CG2-CD1 4.07Å; V453-F465 HydrophobicContact CG2-CG 3.97Å; V453-A475 HydrophobicContact CG1-CB 3.73Å; V453-A475 HydrophobicContact CG2-CB 4.37Å
454T92Very high90.5Very high99 Ų9974.2 Ų74.261%0.60739%0.394SS*.EExtended strand (participates in β ladder)trans-105.4126.2174.8-53.60000109N458T454-N458 WeakPolarHBondContact CA-O 3.38Å
455Y89.8Confident90.6Very high36 Ų3672.2 Ų72.214%0.14138%0.38CS..EExtended strand (participates in β ladder)trans-129.1124.1175.2173.2-113.8000109.5G457 N458 F465 F479 S481Y455-G457 VanDerWaalsContact C-N 3.25Å; Y455-G457 PolarHBondContact O-N 3.2Å; Y455-N458 PolarHBondContact N-O 3.02Å; Y455-N458 WeakPolarHBondContact O-CB 3.28Å; Y455-N458 PolarHBondContact O-N 2.71Å; Y455-F465 HydrophobicContact CD1-CD2 4.47Å; Y455-F465 AromaticContact CD1-CE2 3.42Å; Y455-F465 HydrophobicContact CD1-CE2 3.42Å; Y455-F465 VanDerWaalsContact CD1-CE2 3.42Å; Y455-F465 AromaticContact CD1-CZ 3.9Å; Y455-F465 HydrophobicContact CD1-CZ 3.9Å; Y455-F465 HydrophobicContact CD2-CE2 4.16Å; Y455-F465 AromaticContact CD2-CZ 3.78Å; Y455-F465 HydrophobicContact CD2-CZ 3.78Å; Y455-F465 HydrophobicContact CE1-CE2 4.11Å; Y455-F465 HydrophobicContact CE1-CZ 4.44Å; Y455-F465 HydrophobicContact CE2-CZ 4.35Å; Y455-F465 HydrophobicContact CG-CD2 4.49Å; Y455-F465 AromaticContact CG-CE2 3.43Å; Y455-F465 HydrophobicContact CG-CE2 3.43Å; Y455-F465 VanDerWaalsContact CG-CE2 3.43Å; Y455-F465 AromaticContact CG-CZ 3.52Å; Y455-F465 HydrophobicContact CG-CZ 3.52Å; Y455-F479 HydrophobicContact CD2-CE2 4.02Å; Y455-F479 AromaticContact CD2-CZ 3.67Å; Y455-F479 HydrophobicContact CD2-CZ 3.67Å; Y455-F479 AromaticContact CE2-CE2 3.54Å; Y455-F479 HydrophobicContact CE2-CE2 3.54Å; Y455-F479 AromaticContact CE2-CZ 3.63Å; Y455-F479 HydrophobicContact CE2-CZ 3.63Å; Y455-S481 VanDerWaalsContact OH-CB 3.29Å; Y455-S481 WeakPolarHBondContact OH-CB 3.3Å
456K87.1Confident90.7Very high110 Ų11069.5 Ų69.548%0.47836%0.36SS..THydrogen-bonded Turntrans47.544.7-173.1-65.2-169.5175.3-170.70113.4N458 E484K456-N458 PolarHBondContact O-N 3.41Å; K456-E484 IonicContact NZ-OE1 2.82Å; K456-E484 PolarHBondContact NZ-OE1 3Å; K456-E484 IonicContact NZ-OE2 2.66Å; K456-E484 PolarHBondContact NZ-OE2 3.42Å
457G87.9Confident90.9Very high66 Ų6663.8 Ų63.868%0.6833%0.333SS*.THydrogen-bonded Turntrans77.7-8.3-179.900000115.4Y455Y455-G457 VanDerWaalsContact C-N 3.25Å; Y455-G457 PolarHBondContact O-N 3.2Å
458N92.3Very high91Very high81 Ų8165.7 Ų65.743%0.43335%0.345SS..EExtended strand (participates in β ladder)trans-98.4136.3-178.2-73-47.5000111.2T442 T454 Y455 K456 W460T442-N458 HydrophobicContact CG2-CB 4.47Å; T442-N458 WeakPolarHBondContact OG1-CB 3.41Å; T454-N458 WeakPolarHBondContact CA-O 3.38Å; Y455-N458 PolarHBondContact N-O 3.02Å; Y455-N458 WeakPolarHBondContact O-CB 3.28Å; Y455-N458 PolarHBondContact O-N 2.71Å; K456-N458 PolarHBondContact O-N 3.41Å; N458-W460 PolarHBondContact O-NE1 2.91Å
459P93.8Very high91.1Very high25 Ų2567.4 Ų67.416%0.16236%0.36CS..EExtended strand (participates in β ladder)trans-87.8140.7-178.335-34.9000111.9Q439 R440 C441 T442 I448Q439-P459 HydrophobicContact CB-CB 4.29Å; Q439-P459 HydrophobicContact CB-CG 4.17Å; R440-P459 WeakPolarHBondContact O-CG 3.42Å; C441-P459 CarbonylContact C-O 3.54Å; C441-P459 WeakPolarHBondContact CA-O 3.48Å; T442-P459 PolarHBondContact N-O 2.88Å; T442-P459 PolarHBondContact OG1-O 3.46Å; T442-P459 VanDerWaalsContact OG1-O 3.06Å; I448-P459 HydrophobicContact CD1-CB 3.72Å; I448-P459 HydrophobicContact CD1-CG 4.47Å
460W94.8Very high91.6Very high46 Ų4661.6 Ų61.617%0.17435%0.347CS..EExtended strand (participates in β ladder)trans-135.5148.4-177.8-56.372.9000110.4T442 K443 G452 V453 N458 F465T442-W460 HydrophobicContact CG2-CH2 3.82Å; T442-W460 HydrophobicContact CG2-CZ2 3.54Å; K443-W460 HydrophobicContact CB-CE3 3.8Å; K443-W460 HydrophobicContact CB-CZ3 3.62Å; K443-W460 HydrophobicContact CG-CZ3 4.34Å; G452-W460 CarbonylContact C-O 3.56Å; G452-W460 WeakPolarHBondContact CA-O 3.47Å; V453-W460 HydrophobicContact CG2-CB 4.07Å; V453-W460 PolarHBondContact N-O 3.49Å; V453-W460 PolarHBondContact O-N 3.37Å; N458-W460 PolarHBondContact O-NE1 2.91Å; W460-F465 HydrophobicContact CB-CB 4.05Å; W460-F465 HydrophobicContact CD2-CD2 4.05Å; W460-F465 HydrophobicContact CE3-CD2 4.34Å; W460-F465 HydrophobicContact CG-CB 4.45Å; W460-F465 HydrophobicContact CG-CD2 4.11Å
461H95.2Very high92.2Very high33 Ų3354.7 Ų54.715%0.15333%0.334CS..  trans-62.4145.2157.2-62.3108000109C441 C444 E446 V447 E463 C464 F465C441-H461 VanDerWaalsContact CB-CE1 3.43Å; C441-H461 WeakPolarHBondContact CB-CE1 3.35Å; C441-H461 WeakPolarHBondContact CB-ND1 3.32Å; C441-H461 PolarHBondContact SG-N 3.41Å; C441-H461 VanDerWaalsContact SG-N 3.37Å; C441-H461 PolarHBondContact SG-ND1 3.17Å; C441-H461 VanDerWaalsContact SG-ND1 3.45Å; C444-H461 VanDerWaalsContact SG-CE1 3.55Å; C444-H461 PolarHBondContact SG-ND1 2.91Å; E446-H461 PolarHBondContact O-CE1 3.44Å; V447-H461 PolarHBondContact O-NE2 3.36Å; H461-E463 WeakPolarHBondContact CB-OE2 3.4Å; H461-E463 PolarHBondContact O-N 3.22Å; H461-C464 HydrophobicContact CB-CB 3.9Å; H461-C464 PolarHBondContact O-N 2.94Å; H461-F465 PolarHBondContact O-N 3.14Å
462K93.2Very high92.9Very high87 Ų8757.3 Ų57.338%0.37833%0.331SS..THydrogen-bonded Turntrans-54.8-41.9176.3-80.1175.9171.1169.90110.9G451 V453 C464 F465 Q473 A475G451-K462 WeakPolarHBondContact O-CD 3.3Å; G451-K462 WeakPolarHBondContact O-CE 3.48Å; G451-K462 VanDerWaalsContact O-CG 3.29Å; G451-K462 WeakPolarHBondContact O-CG 3.3Å; V453-K462 HydrophobicContact CG1-CG 3.93Å; K462-C464 VanDerWaalsContact C-N 3.32Å; K462-F465 PolarHBondContact O-N 3.06Å; K462-Q473 VanDerWaalsContact O-CG 3.26Å; K462-Q473 WeakPolarHBondContact O-CG 3.4Å; K462-A475 HydrophobicContact CB-CB 3.94Å; K462-A475 HydrophobicContact CG-CB 3.78Å
463E92.6Very high93.2Very high124 Ų12459.2 Ų59.258%0.57933%0.331SS*.THydrogen-bonded Turntrans-74.5-22.7-179.1-51.873.4-157.700112.4H461 T466H461-E463 WeakPolarHBondContact CB-OE2 3.4Å; H461-E463 PolarHBondContact O-N 3.22Å; E463-T466 WeakPolarHBondContact O-CG2 3.5Å
464C94.5Very high93.3Very high21 Ų2157.8 Ų57.814%0.14232%0.322CS..THydrogen-bonded Turntrans-83.5-26.7173.8-79.30000112.5C441 K443 H461 K462 T466C441-C464 WeakPolarHBondContact SG-CB 3.41Å; K443-C464 HydrophobicContact CB-CB 3.75Å; K443-C464 HydrophobicContact CD-CB 3.79Å; K443-C464 WeakPolarHBondContact CD-O 3.29Å; K443-C464 HydrophobicContact CG-CB 4.36Å; K443-C464 PolarHBondContact NZ-O 3.31Å; H461-C464 HydrophobicContact CB-CB 3.9Å; H461-C464 PolarHBondContact O-N 2.94Å; K462-C464 VanDerWaalsContact C-N 3.32Å; C464-T466 VanDerWaalsContact C-N 3.32Å; C464-T466 PolarHBondContact O-N 3.26Å; C464-T466 PolarHBondContact O-OG1 3.09Å
465F95.1Very high93.3Very high8 Ų854.1 Ų54.14%0.03530%0.302CS..SBendtrans-79.581.5178.7-167.1-117.8000110.8V453 Y455 W460 H461 K462 L474 F479 P486V453-F465 HydrophobicContact CG2-CB 3.72Å; V453-F465 HydrophobicContact CG2-CD1 4.07Å; V453-F465 HydrophobicContact CG2-CG 3.97Å; Y455-F465 HydrophobicContact CD1-CD2 4.47Å; Y455-F465 AromaticContact CD1-CE2 3.42Å; Y455-F465 HydrophobicContact CD1-CE2 3.42Å; Y455-F465 VanDerWaalsContact CD1-CE2 3.42Å; Y455-F465 AromaticContact CD1-CZ 3.9Å; Y455-F465 HydrophobicContact CD1-CZ 3.9Å; Y455-F465 HydrophobicContact CD2-CE2 4.16Å; Y455-F465 AromaticContact CD2-CZ 3.78Å; Y455-F465 HydrophobicContact CD2-CZ 3.78Å; Y455-F465 HydrophobicContact CE1-CE2 4.11Å; Y455-F465 HydrophobicContact CE1-CZ 4.44Å; Y455-F465 HydrophobicContact CE2-CZ 4.35Å; Y455-F465 HydrophobicContact CG-CD2 4.49Å; Y455-F465 AromaticContact CG-CE2 3.43Å; Y455-F465 HydrophobicContact CG-CE2 3.43Å; Y455-F465 VanDerWaalsContact CG-CE2 3.43Å; Y455-F465 AromaticContact CG-CZ 3.52Å; Y455-F465 HydrophobicContact CG-CZ 3.52Å; W460-F465 HydrophobicContact CB-CB 4.05Å; W460-F465 HydrophobicContact CD2-CD2 4.05Å; W460-F465 HydrophobicContact CE3-CD2 4.34Å; W460-F465 HydrophobicContact CG-CB 4.45Å; W460-F465 HydrophobicContact CG-CD2 4.11Å; H461-F465 PolarHBondContact O-N 3.14Å; K462-F465 PolarHBondContact O-N 3.06Å; F465-L474 HydrophobicContact CD1-CB 3.66Å; F465-L474 HydrophobicContact CE1-CB 3.67Å; F465-L474 HydrophobicContact CE1-CD1 4.33Å; F465-L474 HydrophobicContact CZ-CD1 4.48Å; F465-L474 WeakPolarHBondContact O-CB 3.3Å; F465-L474 PolarHBondContact O-N 3.44Å; F465-F479 HydrophobicContact CE1-CD1 4.22Å; F465-F479 AromaticContact CE1-CE1 3.71Å; F465-F479 HydrophobicContact CE1-CE1 3.71Å; F465-F479 HydrophobicContact CE1-CE2 4.22Å; F465-F479 AromaticContact CE1-CZ 3.72Å; F465-F479 HydrophobicContact CE1-CZ 3.72Å; F465-F479 HydrophobicContact CZ-CD2 4.39Å; F465-F479 AromaticContact CZ-CE1 3.99Å; F465-F479 HydrophobicContact CZ-CE1 3.99Å; F465-F479 AromaticContact CZ-CE2 3.71Å; F465-F479 HydrophobicContact CZ-CE2 3.71Å; F465-F479 AromaticContact CZ-CZ 3.49Å; F465-F479 HydrophobicContact CZ-CZ 3.49Å; F465-F479 VanDerWaalsContact CZ-CZ 3.49Å; F465-P486 HydrophobicContact CE2-CB 4.29Å; F465-P486 HydrophobicContact CE2-CG 4.17Å; F465-P486 HydrophobicContact CZ-CB 4.25Å
466T95.9Very high93.2Very high22 Ų2256.4 Ų56.414%0.13534%0.337CS..BIsolated β-bridgetrans-119.1152.4-168.955.40000112.7K443 E463 C464 T468 S471 K472K443-T466 PolarHBondContact NZ-OG1 3.34Å; E463-T466 WeakPolarHBondContact O-CG2 3.5Å; C464-T466 VanDerWaalsContact C-N 3.32Å; C464-T466 PolarHBondContact O-N 3.26Å; C464-T466 PolarHBondContact O-OG1 3.09Å; T466-T468 PolarHBondContact O-N 3.19Å; T466-S471 WeakPolarHBondContact CB-O 3.28Å; T466-S471 VanDerWaalsContact CG2-O 3.25Å; T466-S471 WeakPolarHBondContact CG2-O 3.43Å; T466-K472 CarbonylContact C-O 3.43Å; T466-K472 VanDerWaalsContact CA-O 3.28Å; T466-K472 WeakPolarHBondContact CA-O 3.46Å
467C95.6Very high93.4Very high0 Ų055 Ų550%033%0.334CS..  trans-58131.7171178.30000110.9S469 C470 S471 K472 L474 P486 C488C467-S469 PolarHBondContact O-N 3.08Å; C467-S469 PolarHBondContact SG-N 3.23Å; C467-S469 VanDerWaalsContact SG-N 3.42Å; C467-C470 VanDerWaalsContact CB-SG 3.6Å; C467-C470 VanDerWaalsContact SG-SG 3.67Å; C467-S471 WeakPolarHBondContact O-CA 3.46Å; C467-S471 PolarHBondContact O-N 3.18Å; C467-K472 PolarHBondContact N-O 3.43Å; C467-L474 HydrophobicContact CB-CD1 4.47Å; C467-L474 HydrophobicContact CB-CD2 4Å; C467-L474 HydrophobicContact CB-CG 4.38Å; C467-P486 CarbonylContact C-O 3.55Å; C467-P486 WeakPolarHBondContact CA-O 3.37Å; C467-C488 HydrophobicContact CB-CB 4.18Å; C467-C488 PolarHBondContact SG-N 3.11Å
468T93.8Very high93.4Very high62 Ų6258.8 Ų58.838%0.3833%0.332SS..THydrogen-bonded Turntrans-62.4-26.6179.1-54.10000113.5T466 Q485 P486 Y487T466-T468 PolarHBondContact O-N 3.19Å; T468-Q485 HydrophobicContact CG2-CB 4.17Å; T468-Q485 HydrophobicContact CG2-CG 4.36Å; T468-Q485 PolarHBondContact OG1-OE1 2.85Å; T468-P486 PolarHBondContact N-O 3.02Å; T468-P486 PolarHBondContact OG1-O 3.47Å; T468-P486 VanDerWaalsContact OG1-O 3.11Å; T468-Y487 HydrophobicContact CG2-CE1 4.34Å
469S92.7Very high93.3Very high64 Ų6457.9 Ų57.945%0.44832%0.324SS..THydrogen-bonded Turntrans-91.6-51.1-179.2173.80000113.5C467C467-S469 PolarHBondContact O-N 3.08Å; C467-S469 PolarHBondContact SG-N 3.23Å; C467-S469 VanDerWaalsContact SG-N 3.42Å
470C95.2Very high93.1Very high62 Ų6258.8 Ų58.842%0.41933%0.329SS..THydrogen-bonded Turntrans-107.21.4-173.367.30000114.5C467 K472 C491C467-C470 VanDerWaalsContact CB-SG 3.6Å; C467-C470 VanDerWaalsContact SG-SG 3.67Å; C470-K472 PolarHBondContact O-N 2.89Å; C470-K472 WeakPolarHBondContact SG-CB 3.39Å; C470-C491 VanDerWaalsContact CB-SG 3.6Å
471S94Very high92.8Very high86 Ų8658.9 Ų58.960%0.60134%0.336SS*.  trans59.49.9-177-59.90000115.5T466 C467 Q473T466-S471 WeakPolarHBondContact CB-O 3.28Å; T466-S471 VanDerWaalsContact CG2-O 3.25Å; T466-S471 WeakPolarHBondContact CG2-O 3.43Å; C467-S471 WeakPolarHBondContact O-CA 3.46Å; C467-S471 PolarHBondContact O-N 3.18Å; S471-Q473 PolarHBondContact O-N 3.08Å
472K94.3Very high92.5Very high105 Ų10560.6 Ų60.646%0.45734%0.344SS..  trans-63.8131.5175.2-174.4176.9-176.2176.60110.7T466 C467 C470 L474 L477T466-K472 CarbonylContact C-O 3.43Å; T466-K472 VanDerWaalsContact CA-O 3.28Å; T466-K472 WeakPolarHBondContact CA-O 3.46Å; C467-K472 PolarHBondContact N-O 3.43Å; C470-K472 PolarHBondContact O-N 2.89Å; C470-K472 WeakPolarHBondContact SG-CB 3.39Å; K472-L474 PolarHBondContact O-N 2.9Å; K472-L477 HydrophobicContact CD-CD1 4.3Å; K472-L477 HydrophobicContact CG-CD1 4.47Å
473Q94.7Very high92.2Very high75 Ų7563 Ų6335%0.3536%0.36SS..BIsolated β-bridgetrans-57.5127173.1166.8170.2-17.800111.2K462 S471 A475 L477K462-Q473 VanDerWaalsContact O-CG 3.26Å; K462-Q473 WeakPolarHBondContact O-CG 3.4Å; S471-Q473 PolarHBondContact O-N 3.08Å; Q473-A475 HydrophobicContact CG-CB 4.06Å; Q473-L477 WeakPolarHBondContact O-CD1 3.21Å
474L94.5Very high91.9Very high1 Ų163.1 Ų63.11%0.00536%0.361CS..  trans-98.4-10.9-176.2-61.7179.6000113.2F465 C467 K472 G476 L477 F479 P486 C488F465-L474 HydrophobicContact CD1-CB 3.66Å; F465-L474 HydrophobicContact CE1-CB 3.67Å; F465-L474 HydrophobicContact CE1-CD1 4.33Å; F465-L474 HydrophobicContact CZ-CD1 4.48Å; F465-L474 WeakPolarHBondContact O-CB 3.3Å; F465-L474 PolarHBondContact O-N 3.44Å; C467-L474 HydrophobicContact CB-CD1 4.47Å; C467-L474 HydrophobicContact CB-CD2 4Å; C467-L474 HydrophobicContact CB-CG 4.38Å; K472-L474 PolarHBondContact O-N 2.9Å; L474-G476 PolarHBondContact O-N 3.03Å; L474-G476 VanDerWaalsContact O-N 3.1Å; L474-L477 PolarHBondContact O-N 2.8Å; L474-F479 HydrophobicContact CB-CB 4.45Å; L474-F479 HydrophobicContact CB-CD1 4.33Å; L474-F479 HydrophobicContact CB-CG 4.4Å; L474-F479 HydrophobicContact CD1-CB 3.97Å; L474-F479 HydrophobicContact CD1-CD2 4.14Å; L474-F479 HydrophobicContact CD1-CG 4.04Å; L474-F479 HydrophobicContact CD2-CB 3.92Å; L474-F479 HydrophobicContact CG-CB 4.34Å; L474-P486 HydrophobicContact CD1-CB 3.63Å; L474-P486 HydrophobicContact CD1-CG 4.16Å; L474-C488 HydrophobicContact CD2-CB 3.69Å
475A91.3Very high91.6Very high22 Ų2266.7 Ų66.718%0.18238%0.376CS..THydrogen-bonded Turntrans-56.5117.1177.400000111.1V453 K462 Q473 L477V453-A475 HydrophobicContact CG1-CB 3.73Å; V453-A475 HydrophobicContact CG2-CB 4.37Å; K462-A475 HydrophobicContact CB-CB 3.94Å; K462-A475 HydrophobicContact CG-CB 3.78Å; Q473-A475 HydrophobicContact CG-CB 4.06Å; A475-L477 VanDerWaalsContact C-N 3.3Å; A475-L477 PolarHBondContact O-N 3.41Å
476G88.9Confident91.5Very high85 Ų8566.9 Ų66.988%0.87638%0.378SS*.THydrogen-bonded Turntrans80.9-1.1-177.500000115.4L474L474-G476 PolarHBondContact O-N 3.03Å; L474-G476 VanDerWaalsContact O-N 3.1Å
477L90.3Very high91.3Very high79 Ų7967.4 Ų67.441%0.41438%0.378SS..SBendtrans-102156.2176.6-59.9-174.8000111.4K472 Q473 L474 A475K472-L477 HydrophobicContact CD-CD1 4.3Å; K472-L477 HydrophobicContact CG-CD1 4.47Å; Q473-L477 WeakPolarHBondContact O-CD1 3.21Å; L474-L477 PolarHBondContact O-N 2.8Å; A475-L477 VanDerWaalsContact C-N 3.3Å; A475-L477 PolarHBondContact O-N 3.41Å
478K87.6Confident91.2Very high147 Ų14767.7 Ų67.764%0.63938%0.38SS*.  trans-69.2130.6166.7-68.5-177.1177179.60109.5F510K478-F510 HydrophobicContact CB-CD1 4.24Å; K478-F510 PolarHBondContact NZ-O 2.77Å
479F91.7Very high91Very high62 Ų6265.8 Ų65.827%0.27237%0.37SS..EExtended strand (participates in β ladder)trans-147.2166.7177.575.6-86.4000109.1Y455 F465 L474 P486 Y487Y455-F479 HydrophobicContact CD2-CE2 4.02Å; Y455-F479 AromaticContact CD2-CZ 3.67Å; Y455-F479 HydrophobicContact CD2-CZ 3.67Å; Y455-F479 AromaticContact CE2-CE2 3.54Å; Y455-F479 HydrophobicContact CE2-CE2 3.54Å; Y455-F479 AromaticContact CE2-CZ 3.63Å; Y455-F479 HydrophobicContact CE2-CZ 3.63Å; F465-F479 HydrophobicContact CE1-CD1 4.22Å; F465-F479 AromaticContact CE1-CE1 3.71Å; F465-F479 HydrophobicContact CE1-CE1 3.71Å; F465-F479 HydrophobicContact CE1-CE2 4.22Å; F465-F479 AromaticContact CE1-CZ 3.72Å; F465-F479 HydrophobicContact CE1-CZ 3.72Å; F465-F479 HydrophobicContact CZ-CD2 4.39Å; F465-F479 AromaticContact CZ-CE1 3.99Å; F465-F479 HydrophobicContact CZ-CE1 3.99Å; F465-F479 AromaticContact CZ-CE2 3.71Å; F465-F479 HydrophobicContact CZ-CE2 3.71Å; F465-F479 AromaticContact CZ-CZ 3.49Å; F465-F479 HydrophobicContact CZ-CZ 3.49Å; F465-F479 VanDerWaalsContact CZ-CZ 3.49Å; L474-F479 HydrophobicContact CB-CB 4.45Å; L474-F479 HydrophobicContact CB-CD1 4.33Å; L474-F479 HydrophobicContact CB-CG 4.4Å; L474-F479 HydrophobicContact CD1-CB 3.97Å; L474-F479 HydrophobicContact CD1-CD2 4.14Å; L474-F479 HydrophobicContact CD1-CG 4.04Å; L474-F479 HydrophobicContact CD2-CB 3.92Å; L474-F479 HydrophobicContact CG-CB 4.34Å; F479-P486 HydrophobicContact CD2-CB 3.95Å; F479-P486 HydrophobicContact CE2-CB 4.11Å; F479-Y487 WeakPolarHBondContact CA-O 3.22Å; F479-Y487 VanDerWaalsContact CB-O 3.26Å; F479-Y487 WeakPolarHBondContact CB-O 3.46Å
480T89.2Confident90.8Very high43 Ų4368.1 Ų68.126%0.26438%0.377SS..EExtended strand (participates in β ladder)trans-135.6163.1170.9-167.90000109.9Y487 Y492 F510T480-Y487 PolarHBondContact N-O 2.84Å; T480-Y487 PolarHBondContact O-N 3.18Å; T480-Y492 HydrophobicContact CG2-CD1 3.77Å; T480-Y492 HydrophobicContact CG2-CD2 3.09Å; T480-Y492 HydrophobicContact CG2-CE1 4.11Å; T480-Y492 HydrophobicContact CG2-CE2 3.48Å; T480-Y492 VanDerWaalsContact CG2-CE2 3.48Å; T480-Y492 HydrophobicContact CG2-CG 3.25Å; T480-F510 HydrophobicContact CG2-CE2 4.33Å; T480-F510 HydrophobicContact CG2-CZ 3.6Å
481S89.3Confident90.7Very high48 Ų4866 Ų6634%0.33636%0.363SS..EExtended strand (participates in β ladder)trans-107.5137.2177.661.60000111.4Y455 Q485Y455-S481 VanDerWaalsContact OH-CB 3.29Å; Y455-S481 WeakPolarHBondContact OH-CB 3.3Å; S481-Q485 VanDerWaalsContact CA-O 3.3Å; S481-Q485 WeakPolarHBondContact CA-O 3.49Å
482K87.5Confident90.5Very high70 Ų7065.1 Ų65.130%0.30435%0.347SS..EExtended strand (participates in β ladder)trans-127.5129.5166.2-169179.1173.2-179.90108.2E484 Q485 Y487 Y492 F496K482-E484 VanDerWaalsContact C-N 3.28Å; K482-E484 PolarHBondContact O-N 2.9Å; K482-Q485 PolarHBondContact N-O 3.47Å; K482-Q485 WeakPolarHBondContact O-CB 3.18Å; K482-Q485 PolarHBondContact O-N 2.77Å; K482-Y487 HydrophobicContact CB-CD2 4.17Å; K482-Y487 HydrophobicContact CB-CE2 3.99Å; K482-Y492 HydrophobicContact CB-CE2 4.12Å; K482-Y492 HydrophobicContact CD-CE2 4.47Å; K482-F496 HydrophobicContact CB-CE2 4.34Å; K482-F496 HydrophobicContact CD-CB 4.3Å; K482-F496 HydrophobicContact CD-CD1 3.6Å; K482-F496 HydrophobicContact CD-CD2 3.7Å; K482-F496 HydrophobicContact CD-CE1 3.68Å; K482-F496 HydrophobicContact CD-CE2 3.8Å; K482-F496 HydrophobicContact CD-CG 3.58Å; K482-F496 HydrophobicContact CD-CZ 3.78Å
483D87.4Confident90.1Very high136 Ų13660.2 Ų60.273%0.72733%0.326SS*.THydrogen-bonded Turntrans50.548.4-179.2-49.6-40.4000112.2Q485D483-Q485 PolarHBondContact O-N 3.01Å
484E85.3Confident89.8Confident128 Ų12862.5 Ų62.560%0.59834%0.337SS*.THydrogen-bonded Turntrans64.2-0.7-176.5-61.1-58.9118.800116.7K456 K482K456-E484 IonicContact NZ-OE1 2.82Å; K456-E484 PolarHBondContact NZ-OE1 3Å; K456-E484 IonicContact NZ-OE2 2.66Å; K456-E484 PolarHBondContact NZ-OE2 3.42Å; K482-E484 VanDerWaalsContact C-N 3.28Å; K482-E484 PolarHBondContact O-N 2.9Å
485Q89.6Confident89.5Confident95 Ų9567 Ų6744%0.44436%0.36SS..EExtended strand (participates in β ladder)trans-99.5131.7-179.7-67.4-64.1-21.200111.8T468 S481 K482 D483 Y487T468-Q485 HydrophobicContact CG2-CB 4.17Å; T468-Q485 HydrophobicContact CG2-CG 4.36Å; T468-Q485 PolarHBondContact OG1-OE1 2.85Å; S481-Q485 VanDerWaalsContact CA-O 3.3Å; S481-Q485 WeakPolarHBondContact CA-O 3.49Å; K482-Q485 PolarHBondContact N-O 3.47Å; K482-Q485 WeakPolarHBondContact O-CB 3.18Å; K482-Q485 PolarHBondContact O-N 2.77Å; D483-Q485 PolarHBondContact O-N 3.01Å; Q485-Y487 HydrophobicContact CB-CE2 3.76Å; Q485-Y487 WeakPolarHBondContact O-CD2 3.36Å; Q485-Y487 WeakPolarHBondContact O-CE2 3.34Å
486P91.7Very high89.3Confident13 Ų1369 Ų698%0.08437%0.365CS..EExtended strand (participates in β ladder)trans-83.5130.4-177.834.4-35.9000112.4F465 C467 T468 L474 F479F465-P486 HydrophobicContact CE2-CB 4.29Å; F465-P486 HydrophobicContact CE2-CG 4.17Å; F465-P486 HydrophobicContact CZ-CB 4.25Å; C467-P486 CarbonylContact C-O 3.55Å; C467-P486 WeakPolarHBondContact CA-O 3.37Å; T468-P486 PolarHBondContact N-O 3.02Å; T468-P486 PolarHBondContact OG1-O 3.47Å; T468-P486 VanDerWaalsContact OG1-O 3.11Å; L474-P486 HydrophobicContact CD1-CB 3.63Å; L474-P486 HydrophobicContact CD1-CG 4.16Å; F479-P486 HydrophobicContact CD2-CB 3.95Å; F479-P486 HydrophobicContact CE2-CB 4.11Å
487Y93.5Very high89.1Confident33 Ų3366.1 Ų66.113%0.12933%0.333CS..EExtended strand (participates in β ladder)trans-121.6138177.9-64.9-93.4000111.1T468 F479 T480 K482 Q485 L495 F496T468-Y487 HydrophobicContact CG2-CE1 4.34Å; F479-Y487 WeakPolarHBondContact CA-O 3.22Å; F479-Y487 VanDerWaalsContact CB-O 3.26Å; F479-Y487 WeakPolarHBondContact CB-O 3.46Å; T480-Y487 PolarHBondContact N-O 2.84Å; T480-Y487 PolarHBondContact O-N 3.18Å; K482-Y487 HydrophobicContact CB-CD2 4.17Å; K482-Y487 HydrophobicContact CB-CE2 3.99Å; Q485-Y487 HydrophobicContact CB-CE2 3.76Å; Q485-Y487 WeakPolarHBondContact O-CD2 3.36Å; Q485-Y487 WeakPolarHBondContact O-CE2 3.34Å; Y487-L495 HydrophobicContact CD1-CD1 4.3Å; Y487-L495 HydrophobicContact CE1-CD1 4.15Å; Y487-F496 AromaticContact CD1-CE2 3.91Å; Y487-F496 HydrophobicContact CD1-CE2 3.91Å; Y487-F496 AromaticContact CD2-CE2 3.99Å; Y487-F496 HydrophobicContact CD2-CE2 3.99Å; Y487-F496 AromaticContact CE1-CE2 3.79Å; Y487-F496 HydrophobicContact CE1-CE2 3.79Å; Y487-F496 AromaticContact CE1-CZ 4Å; Y487-F496 HydrophobicContact CE1-CZ 4Å; Y487-F496 AromaticContact CE2-CE2 3.88Å; Y487-F496 HydrophobicContact CE2-CE2 3.88Å; Y487-F496 HydrophobicContact CE2-CZ 4.22Å; Y487-F496 HydrophobicContact CG-CE2 4.01Å; Y487-F496 AromaticContact CZ-CE2 3.78Å; Y487-F496 AromaticContact CZ-CZ 3.82Å
488C93.4Very high88.9Confident6 Ų668.3 Ų68.34%0.04134%0.339CS..EExtended strand (participates in β ladder)trans-63.8159.7169.372.20000110.3C467 L474 D490 C491 Y492C467-C488 HydrophobicContact CB-CB 4.18Å; C467-C488 PolarHBondContact SG-N 3.11Å; L474-C488 HydrophobicContact CD2-CB 3.69Å; C488-D490 PolarHBondContact O-N 2.81Å; C488-C491 PolarHBondContact O-N 3.14Å; C488-C491 VanDerWaalsContact SG-CB 3.59Å; C488-C491 PolarHBondContact SG-N 2.84Å; C488-C491 VanDerWaalsContact SG-N 3.36Å; C488-C491 PolarHBondContact SG-SG 3.17Å; C488-Y492 WeakPolarHBondContact O-CB 3.31Å; C488-Y492 PolarHBondContact O-N 3.26Å
489A88.4Confident89Confident21 Ų2167.1 Ų67.117%0.17433%0.334CS..Hα-helixtrans-54.1-41.2-178.200000113.2G493 F510A489-G493 PolarHBondContact O-N 2.88Å; A489-F510 VanDerWaalsContact CA-CE2 3.47Å; A489-F510 HydrophobicContact CB-CB 4.41Å; A489-F510 HydrophobicContact CB-CD1 4.12Å; A489-F510 HydrophobicContact CB-CD2 3.53Å; A489-F510 HydrophobicContact CB-CE1 4.23Å; A489-F510 HydrophobicContact CB-CE2 3.68Å; A489-F510 HydrophobicContact CB-CG 3.76Å; A489-F510 HydrophobicContact CB-CZ 4.01Å
490D88.8Confident88.9Confident113 Ų11364.3 Ų64.360%0.60432%0.321SS*.Hα-helixtrans-67.4-54.1-178.5-51.8-39.4000111.3C488 Y492 G493 E494C488-D490 PolarHBondContact O-N 2.81Å; D490-Y492 VanDerWaalsContact C-N 3.3Å; D490-Y492 PolarHBondContact O-N 3.38Å; D490-G493 PolarHBondContact O-N 2.92Å; D490-G493 VanDerWaalsContact O-N 3.14Å; D490-E494 PolarHBondContact O-N 3.18Å
491C92.2Very high89Confident17 Ų1765.3 Ų65.312%0.11533%0.328CS..Hα-helixtrans-61.8-38.4179.2-70.60000112.1C470 C488 E494 L495C470-C491 VanDerWaalsContact CB-SG 3.6Å; C488-C491 PolarHBondContact O-N 3.14Å; C488-C491 VanDerWaalsContact SG-CB 3.59Å; C488-C491 PolarHBondContact SG-N 2.84Å; C488-C491 VanDerWaalsContact SG-N 3.36Å; C488-C491 PolarHBondContact SG-SG 3.17Å; C491-E494 PolarHBondContact O-N 3.05Å; C491-L495 HydrophobicContact CB-CD1 4.47Å; C491-L495 VanDerWaalsContact O-CB 3.24Å; C491-L495 WeakPolarHBondContact O-CB 3.43Å; C491-L495 WeakPolarHBondContact O-CD1 3.45Å; C491-L495 WeakPolarHBondContact O-CG 3.44Å; C491-L495 PolarHBondContact O-N 2.96Å
492Y90.2Very high88.9Confident68 Ų6867.6 Ų67.627%0.26733%0.332SS..Hα-helixtrans-64.5-43.5175.9-176.8-89000111.5T480 K482 C488 D490 F496 A497 F510T480-Y492 HydrophobicContact CG2-CD1 3.77Å; T480-Y492 HydrophobicContact CG2-CD2 3.09Å; T480-Y492 HydrophobicContact CG2-CE1 4.11Å; T480-Y492 HydrophobicContact CG2-CE2 3.48Å; T480-Y492 VanDerWaalsContact CG2-CE2 3.48Å; T480-Y492 HydrophobicContact CG2-CG 3.25Å; K482-Y492 HydrophobicContact CB-CE2 4.12Å; K482-Y492 HydrophobicContact CD-CE2 4.47Å; C488-Y492 WeakPolarHBondContact O-CB 3.31Å; C488-Y492 PolarHBondContact O-N 3.26Å; D490-Y492 VanDerWaalsContact C-N 3.3Å; D490-Y492 PolarHBondContact O-N 3.38Å; Y492-F496 HydrophobicContact CD2-CB 4.35Å; Y492-F496 AromaticContact CD2-CD2 3.45Å; Y492-F496 HydrophobicContact CD2-CD2 3.45Å; Y492-F496 VanDerWaalsContact CD2-CD2 3.45Å; Y492-F496 HydrophobicContact CD2-CE2 4.21Å; Y492-F496 HydrophobicContact CD2-CG 4.35Å; Y492-F496 HydrophobicContact CE1-CB 4.49Å; Y492-F496 HydrophobicContact CE2-CB 4.16Å; Y492-F496 AromaticContact CE2-CD2 3.84Å; Y492-F496 HydrophobicContact CE2-CD2 3.84Å; Y492-F496 HydrophobicContact CE2-CG 4.38Å; Y492-F496 HydrophobicContact CG-CD2 4.06Å; Y492-F496 WeakPolarHBondContact O-CA 3.47Å; Y492-F496 WeakPolarHBondContact O-CB 3.36Å; Y492-F496 PolarHBondContact O-N 3.36Å; Y492-A497 PolarHBondContact O-N 3.38Å; Y492-F510 HydrophobicContact CD1-CE2 4.22Å
493G87.2Confident89.1Confident2 Ų266.2 Ų66.22%0.02133%0.33CS..Hα-helixtrans-56.9-50.3175.800000112A489 D490 A497 P506A489-G493 PolarHBondContact O-N 2.88Å; D490-G493 PolarHBondContact O-N 2.92Å; D490-G493 VanDerWaalsContact O-N 3.14Å; G493-A497 VanDerWaalsContact O-CB 3.29Å; G493-A497 WeakPolarHBondContact O-CB 3.32Å; G493-A497 PolarHBondContact O-N 2.89Å; G493-A497 VanDerWaalsContact O-N 3.13Å; G493-P506 WeakPolarHBondContact O-CB 3.47Å
494E87.2Confident89.2Confident124 Ų12464.6 Ų64.658%0.57933%0.326SS*.Hα-helixtrans-69.4-39.7-175.2-141.961.3-153.400113D490 C491 P506D490-E494 PolarHBondContact O-N 3.18Å; C491-E494 PolarHBondContact O-N 3.05Å; E494-P506 WeakPolarHBondContact OE2-CG 3.44Å
495L87.8Confident89.3Confident94 Ų9465.4 Ų65.449%0.49233%0.327SS..Hα-helixtrans-84.8-31-175.3-65.8171.2000113.4Y487 C491Y487-L495 HydrophobicContact CD1-CD1 4.3Å; Y487-L495 HydrophobicContact CE1-CD1 4.15Å; C491-L495 HydrophobicContact CB-CD1 4.47Å; C491-L495 VanDerWaalsContact O-CB 3.24Å; C491-L495 WeakPolarHBondContact O-CB 3.43Å; C491-L495 WeakPolarHBondContact O-CD1 3.45Å; C491-L495 WeakPolarHBondContact O-CG 3.44Å; C491-L495 PolarHBondContact O-N 2.96Å
496F87.3Confident89.2Confident66 Ų6662 Ų6229%0.28931%0.314SS..Hα-helixtrans-133.5-18.1-164.1-50-54.8000115.4K482 Y487 Y492K482-F496 HydrophobicContact CB-CE2 4.34Å; K482-F496 HydrophobicContact CD-CB 4.3Å; K482-F496 HydrophobicContact CD-CD1 3.6Å; K482-F496 HydrophobicContact CD-CD2 3.7Å; K482-F496 HydrophobicContact CD-CE1 3.68Å; K482-F496 HydrophobicContact CD-CE2 3.8Å; K482-F496 HydrophobicContact CD-CG 3.58Å; K482-F496 HydrophobicContact CD-CZ 3.78Å; Y487-F496 AromaticContact CD1-CE2 3.91Å; Y487-F496 HydrophobicContact CD1-CE2 3.91Å; Y487-F496 AromaticContact CD2-CE2 3.99Å; Y487-F496 HydrophobicContact CD2-CE2 3.99Å; Y487-F496 AromaticContact CE1-CE2 3.79Å; Y487-F496 HydrophobicContact CE1-CE2 3.79Å; Y487-F496 AromaticContact CE1-CZ 4Å; Y487-F496 HydrophobicContact CE1-CZ 4Å; Y487-F496 AromaticContact CE2-CE2 3.88Å; Y487-F496 HydrophobicContact CE2-CE2 3.88Å; Y487-F496 HydrophobicContact CE2-CZ 4.22Å; Y487-F496 HydrophobicContact CG-CE2 4.01Å; Y487-F496 AromaticContact CZ-CE2 3.78Å; Y487-F496 AromaticContact CZ-CZ 3.82Å; Y492-F496 HydrophobicContact CD2-CB 4.35Å; Y492-F496 AromaticContact CD2-CD2 3.45Å; Y492-F496 HydrophobicContact CD2-CD2 3.45Å; Y492-F496 VanDerWaalsContact CD2-CD2 3.45Å; Y492-F496 HydrophobicContact CD2-CE2 4.21Å; Y492-F496 HydrophobicContact CD2-CG 4.35Å; Y492-F496 HydrophobicContact CE1-CB 4.49Å; Y492-F496 HydrophobicContact CE2-CB 4.16Å; Y492-F496 AromaticContact CE2-CD2 3.84Å; Y492-F496 HydrophobicContact CE2-CD2 3.84Å; Y492-F496 HydrophobicContact CE2-CG 4.38Å; Y492-F496 HydrophobicContact CG-CD2 4.06Å; Y492-F496 WeakPolarHBondContact O-CA 3.47Å; Y492-F496 WeakPolarHBondContact O-CB 3.36Å; Y492-F496 PolarHBondContact O-N 3.36Å
497A86.2Confident88.9Confident23 Ų2362.4 Ų62.419%0.1932%0.315CS..SBendtrans-82.1146.4-177.800000112Y492 G493 P506 T508Y492-A497 PolarHBondContact O-N 3.38Å; G493-A497 VanDerWaalsContact O-CB 3.29Å; G493-A497 WeakPolarHBondContact O-CB 3.32Å; G493-A497 PolarHBondContact O-N 2.89Å; G493-A497 VanDerWaalsContact O-N 3.13Å; A497-P506 HydrophobicContact CB-CB 4.07Å; A497-T508 HydrophobicContact CB-CG2 4.1Å
498K85.6Confident88.2Confident125 Ų12563.2 Ų63.254%0.54332%0.323SS..PPolyproline II helixtrans-64.1143.6172.4-61.3-169.5178.1-171.50109.8I507 H522K498-I507 PolarHBondContact O-N 3.05Å; K498-H522 PolarHBondContact NZ-NE2 2.98Å
499K89.2Confident87.2Confident123 Ų12365.9 Ų65.954%0.53535%0.352SS..BIsolated β-bridgetrans-91.5139.9-179.9-67.6-175.5178-174.80110.9T501K499-T501 PolarHBondContact O-N 3.45Å
500C90.9Very high86.3Confident2 Ų267.2 Ų67.21%0.01435%0.354CS..PPolyproline II helixtrans-68.1129.2175.4171.90000110.7K502 C503 T504 K505 I507 H522 H524 C527C500-K502 VanDerWaalsContact C-N 3.28Å; C500-K502 PolarHBondContact O-N 3.13Å; C500-K502 PolarHBondContact SG-N 2.7Å; C500-K502 VanDerWaalsContact SG-N 3.41Å; C500-C503 VanDerWaalsContact CB-SG 3.56Å; C500-T504 WeakPolarHBondContact O-CA 3.31Å; C500-T504 PolarHBondContact O-N 3.18Å; C500-K505 PolarHBondContact N-O 3.11Å; C500-I507 HydrophobicContact CB-CD1 4.15Å; C500-I507 HydrophobicContact CB-CG1 4.02Å; C500-H522 CarbonylContact C-O 3.58Å; C500-H522 WeakPolarHBondContact CA-O 3.47Å; C500-H524 VanDerWaalsContact CB-CE1 3.45Å; C500-H524 WeakPolarHBondContact CB-CE1 3.22Å; C500-H524 VanDerWaalsContact CB-ND1 3.34Å; C500-H524 WeakPolarHBondContact CB-ND1 3.35Å; C500-C527 VanDerWaalsContact SG-CB 3.52Å
501T89.6Confident85.1Confident65 Ų6564.7 Ų64.740%0.39936%0.355SS..THydrogen-bonded Turntrans-61.6-34.1180-53.10000112.7K499 R521 H522 W523K499-T501 PolarHBondContact O-N 3.45Å; T501-R521 HydrophobicContact CG2-CG 4.2Å; T501-R521 WeakPolarHBondContact OG1-CB 3.22Å; T501-H522 PolarHBondContact N-O 2.95Å; T501-H522 PolarHBondContact OG1-N 3.38Å; T501-H522 PolarHBondContact OG1-O 3.46Å; T501-W523 HydrophobicContact CG2-CZ2 4.34Å
502K88.5Confident83.8Confident96 Ų9667.2 Ų67.242%0.41738%0.383SS..THydrogen-bonded Turntrans-78.9-51.8179.1-177.7172.1-176165.70113.4C500 C527 N534C500-K502 VanDerWaalsContact C-N 3.28Å; C500-K502 PolarHBondContact O-N 3.13Å; C500-K502 PolarHBondContact SG-N 2.7Å; C500-K502 VanDerWaalsContact SG-N 3.41Å; K502-C527 HydrophobicContact CB-CB 4.03Å; K502-C527 HydrophobicContact CD-CB 4.23Å; K502-C527 WeakPolarHBondContact CD-O 3.4Å; K502-N534 PolarHBondContact NZ-OD1 2.73Å
503C91Very high82.5Confident40 Ų4067.6 Ų67.627%0.2740%0.395SS..THydrogen-bonded Turntrans-101.8-6-171.375.80000114.1C500 K505 H524C500-C503 VanDerWaalsContact CB-SG 3.56Å; C503-K505 PolarHBondContact O-N 2.96Å; C503-H524 PolarHBondContact SG-CE1 2.79Å; C503-H524 PolarHBondContact SG-ND1 3.16Å; C503-H524 VanDerWaalsContact SG-ND1 3.36Å
504T89.6Confident81.9Confident103 Ų10375.8 Ų75.863%0.63243%0.43SS*.  trans62.5-5.8-175.470.10000116.3C500C500-T504 WeakPolarHBondContact O-CA 3.31Å; C500-T504 PolarHBondContact O-N 3.18Å
505K87.7Confident81.8Confident144 Ų14474.8 Ų74.863%0.62642%0.424SS*.  trans-71.9147.3177.9-60.1-179.3-178.3179.60111.7C500 C503C500-K505 PolarHBondContact N-O 3.11Å; C503-K505 PolarHBondContact O-N 2.96Å
506P87Confident81.9Confident25 Ų2572.3 Ų72.316%0.16241%0.411CS..BIsolated β-bridgetrans-58.2141.1175.4-22.131.7000113.2G493 E494 A497 T508 H524G493-P506 WeakPolarHBondContact O-CB 3.47Å; E494-P506 WeakPolarHBondContact OE2-CG 3.44Å; A497-P506 HydrophobicContact CB-CB 4.07Å; P506-T508 HydrophobicContact CB-CG2 3.98Å; P506-T508 PolarHBondContact O-N 3.42Å; P506-H524 PolarHBondContact O-NE2 2.94Å
507I86.4Confident81.9Confident21 Ų2172.2 Ų72.211%0.10842%0.419CS..  trans-92.693174.4-57.7175000107.9K498 C500 F515 H522K498-I507 PolarHBondContact O-N 3.05Å; C500-I507 HydrophobicContact CB-CD1 4.15Å; C500-I507 HydrophobicContact CB-CG1 4.02Å; I507-F515 HydrophobicContact CD1-CB 4.29Å; I507-F515 HydrophobicContact CG2-CB 3.58Å; I507-F515 HydrophobicContact CG2-CD1 4.11Å; I507-F515 HydrophobicContact CG2-CD2 4.49Å; I507-F515 HydrophobicContact CG2-CG 3.84Å; I507-H522 HydrophobicContact CD1-CB 3.52Å
508T78.6Confident82Confident49 Ų4974.6 Ų74.630%0.30143%0.425SS..  trans-102.4134.6-177.168.60000111.8A497 P506 F510A497-T508 HydrophobicContact CB-CG2 4.1Å; P506-T508 HydrophobicContact CB-CG2 3.98Å; P506-T508 PolarHBondContact O-N 3.42Å; T508-F510 PolarHBondContact O-N 3.44Å
509G71Confident82.1Confident63 Ų6375 Ų7565%0.64943%0.428SS*.G310 helixtrans-740.9-17700000115.5G511 G512G509-G511 PolarHBondContact O-N 3.11Å; G509-G512 PolarHBondContact O-N 3.48Å
510F70.7Confident81.9Confident48 Ų4876.5 Ų76.521%0.21144%0.442CS..G310 helixtrans-71.2-3.5-169.9-69.3-75.3000115.4K478 T480 A489 Y492 T508K478-F510 HydrophobicContact CB-CD1 4.24Å; K478-F510 PolarHBondContact NZ-O 2.77Å; T480-F510 HydrophobicContact CG2-CE2 4.33Å; T480-F510 HydrophobicContact CG2-CZ 3.6Å; A489-F510 VanDerWaalsContact CA-CE2 3.47Å; A489-F510 HydrophobicContact CB-CB 4.41Å; A489-F510 HydrophobicContact CB-CD1 4.12Å; A489-F510 HydrophobicContact CB-CD2 3.53Å; A489-F510 HydrophobicContact CB-CE1 4.23Å; A489-F510 HydrophobicContact CB-CE2 3.68Å; A489-F510 HydrophobicContact CB-CG 3.76Å; A489-F510 HydrophobicContact CB-CZ 4.01Å; Y492-F510 HydrophobicContact CD1-CE2 4.22Å; T508-F510 PolarHBondContact O-N 3.44Å
511G63.7Low81.9Confident61 Ų6178.3 Ų78.363%0.62945%0.449SS*.G310 helixtrans-121.613.5174.300000115.1G509 C513G509-G511 PolarHBondContact O-N 3.11Å; G511-C513 PolarHBondContact O-N 2.54Å
512G63.7Low81.9Confident69 Ų6976.1 Ų76.171%0.71143%0.434SS*.  trans67.313.7-178.200000114.4G509 K514G509-G512 PolarHBondContact O-N 3.48Å; G512-K514 PolarHBondContact O-N 3.47Å
513C63.5Low82.1Confident77 Ų7772 Ų7252%0.5242%0.416SS..  trans-68.9113.6-177.6-690000110.4G511G511-C513 PolarHBondContact O-N 2.54Å
514K74.8Confident82Confident173 Ų17372.1 Ų72.175%0.75241%0.412SS*.  trans-62.7142.6164.9-64.1-178.1-179179.70108.6G512 S525G512-K514 PolarHBondContact O-N 3.47Å; K514-S525 PolarHBondContact O-OG 3.48Å
515F86.1Confident82Confident104 Ų10468.8 Ų68.846%0.45639%0.393SS..EExtended strand (participates in β ladder)trans-123.1151.4176.367.1-81000109.7I507 S517 W523I507-F515 HydrophobicContact CD1-CB 4.29Å; I507-F515 HydrophobicContact CG2-CB 3.58Å; I507-F515 HydrophobicContact CG2-CD1 4.11Å; I507-F515 HydrophobicContact CG2-CD2 4.49Å; I507-F515 HydrophobicContact CG2-CG 3.84Å; F515-S517 WeakPolarHBondContact CD2-OG 3.15Å; F515-S517 WeakPolarHBondContact CE2-OG 3.17Å; F515-W523 CarbonylContact C-O 3.53Å; F515-W523 WeakPolarHBondContact CA-O 3.32Å; F515-W523 VanDerWaalsContact CB-O 3.31Å; F515-W523 WeakPolarHBondContact CB-O 3.3Å
516I88.3Confident82.1Confident42 Ų4269.5 Ų69.522%0.21540%0.399CS..EExtended strand (participates in β ladder)trans-95.9131.8177-53.8-56.1000107.7H522 W523 F528 V538I516-H522 CarbonylContact O-C 3.54Å; I516-H522 WeakPolarHBondContact O-CA 3.31Å; I516-W523 PolarHBondContact N-O 3.31Å; I516-W523 PolarHBondContact O-N 3.44Å; I516-F528 HydrophobicContact CB-CB 4.34Å; I516-F528 HydrophobicContact CB-CD1 4.39Å; I516-F528 HydrophobicContact CB-CD2 4.07Å; I516-F528 HydrophobicContact CB-CG 4.01Å; I516-F528 HydrophobicContact CG1-CB 3.99Å; I516-F528 HydrophobicContact CG1-CD1 4.07Å; I516-F528 HydrophobicContact CG1-CG 3.94Å; I516-F528 HydrophobicContact CG2-CD1 4.02Å; I516-F528 HydrophobicContact CG2-CD2 3.81Å; I516-F528 HydrophobicContact CG2-CE1 3.99Å; I516-F528 HydrophobicContact CG2-CE2 3.77Å; I516-F528 HydrophobicContact CG2-CG 3.95Å; I516-F528 HydrophobicContact CG2-CZ 3.87Å; I516-V538 HydrophobicContact CD1-CG1 4.28Å; I516-V538 HydrophobicContact CD1-CG2 3.98Å; I516-V538 HydrophobicContact CG1-CG2 3.87Å
517S88.7Confident82.3Confident64 Ų6469.2 Ų69.245%0.44840%0.398SS..EExtended strand (participates in β ladder)trans-120.1129.1172.7-54.20000108.3F515 R521 H522F515-S517 WeakPolarHBondContact CD2-OG 3.15Å; F515-S517 WeakPolarHBondContact CE2-OG 3.17Å; S517-R521 WeakPolarHBondContact CA-O 3.4Å; S517-H522 PolarHBondContact OG-CD2 2.94Å
518F88.4Confident82.7Confident73 Ų7368.4 Ų68.432%0.3239%0.393SS..EExtended strand (participates in β ladder)trans-142123.1171.2-179.8-100.3000107.6D520 R521 W523 F542 T544F518-D520 PolarHBondContact O-N 2.96Å; F518-R521 PolarHBondContact N-O 3.32Å; F518-R521 PolarHBondContact O-N 3.43Å; F518-W523 HydrophobicContact CB-CH2 4.45Å; F518-W523 HydrophobicContact CB-CZ3 3.93Å; F518-F542 HydrophobicContact CB-CZ 4.22Å; F518-F542 HydrophobicContact CD1-CE2 4.03Å; F518-F542 HydrophobicContact CD1-CZ 4.11Å; F518-F542 HydrophobicContact CD2-CE2 4.38Å; F518-F542 AromaticContact CD2-CZ 3.71Å; F518-F542 HydrophobicContact CD2-CZ 3.71Å; F518-F542 HydrophobicContact CE1-CE2 4.18Å; F518-F542 HydrophobicContact CE1-CZ 4.44Å; F518-F542 HydrophobicContact CE2-CZ 4.05Å; F518-F542 HydrophobicContact CG-CE2 4.13Å; F518-F542 AromaticContact CG-CZ 3.73Å; F518-F542 HydrophobicContact CG-CZ 3.73Å; F518-F542 HydrophobicContact CZ-CE2 4.41Å; F518-F542 HydrophobicContact CZ-CZ 4.4Å; F518-T544 HydrophobicContact CD1-CG2 4.43Å; F518-T544 HydrophobicContact CE1-CG2 3.83Å
519E85.8Confident83.3Confident132 Ų13267.5 Ų67.562%0.61739%0.386SS*.THydrogen-bonded Turntrans53.2-131.9-167.4-56.9168.8148.600110.5R521E519-R521 VanDerWaalsContact C-N 3.31Å; E519-R521 IonicContact OE2-NH2 3.59Å
520D85.9Confident84.4Confident155 Ų15564.6 Ų64.683%0.82936%0.356SS*.THydrogen-bonded Turntrans-91.511.1176.7-66.8-42.5000113.4F518 H522F518-D520 PolarHBondContact O-N 2.96Å; D520-H522 VanDerWaalsContact C-CE1 3.46Å; D520-H522 PolarHBondContact O-CE1 2.94Å; D520-H522 PolarHBondContact O-ND1 3.49Å
521R89.9Confident85.2Confident41 Ų4164.4 Ų64.416%0.15537%0.368CS..EExtended strand (participates in β ladder)trans-104.7145179.3-66.6-175.9-71.2176.6-3.8111.5T501 S517 F518 E519 W523 D547T501-R521 HydrophobicContact CG2-CG 4.2Å; T501-R521 WeakPolarHBondContact OG1-CB 3.22Å; S517-R521 WeakPolarHBondContact CA-O 3.4Å; F518-R521 PolarHBondContact N-O 3.32Å; F518-R521 PolarHBondContact O-N 3.43Å; E519-R521 VanDerWaalsContact C-N 3.31Å; E519-R521 IonicContact OE2-NH2 3.59Å; R521-W523 HydrophobicContact CB-CE3 4.22Å; R521-W523 HydrophobicContact CB-CH2 3.12Å; R521-W523 HydrophobicContact CB-CZ2 3.68Å; R521-W523 HydrophobicContact CB-CZ3 3.41Å; R521-W523 VanDerWaalsContact CB-CZ3 3.41Å; R521-W523 HydrophobicContact CG-CH2 4.07Å; R521-W523 HydrophobicContact CG-CZ2 4.37Å; R521-W523 WeakPolarHBondContact O-CZ3 3.44Å; R521-D547 PolarHBondContact NH1-O 2.94Å
522H91.2Very high86.4Confident19 Ų1968 Ų689%0.08837%0.366CS..EExtended strand (participates in β ladder)trans-132.6137.9-174.5-50.878000108.9K498 C500 T501 I507 I516 S517 D520K498-H522 PolarHBondContact NZ-NE2 2.98Å; C500-H522 CarbonylContact C-O 3.58Å; C500-H522 WeakPolarHBondContact CA-O 3.47Å; T501-H522 PolarHBondContact N-O 2.95Å; T501-H522 PolarHBondContact OG1-N 3.38Å; T501-H522 PolarHBondContact OG1-O 3.46Å; I507-H522 HydrophobicContact CD1-CB 3.52Å; I516-H522 CarbonylContact O-C 3.54Å; I516-H522 WeakPolarHBondContact O-CA 3.31Å; S517-H522 PolarHBondContact OG-CD2 2.94Å; D520-H522 VanDerWaalsContact C-CE1 3.46Å; D520-H522 PolarHBondContact O-CE1 2.94Å; D520-H522 PolarHBondContact O-ND1 3.49Å
523W91.4Very high87.8Confident10 Ų1067.7 Ų67.74%0.03835%0.352CS..EExtended strand (participates in β ladder)trans-133.1142.9177.5-61.5-102.8000110.6T501 F515 I516 F518 R521 C527 F528 I549T501-W523 HydrophobicContact CG2-CZ2 4.34Å; F515-W523 CarbonylContact C-O 3.53Å; F515-W523 WeakPolarHBondContact CA-O 3.32Å; F515-W523 VanDerWaalsContact CB-O 3.31Å; F515-W523 WeakPolarHBondContact CB-O 3.3Å; I516-W523 PolarHBondContact N-O 3.31Å; I516-W523 PolarHBondContact O-N 3.44Å; F518-W523 HydrophobicContact CB-CH2 4.45Å; F518-W523 HydrophobicContact CB-CZ3 3.93Å; R521-W523 HydrophobicContact CB-CE3 4.22Å; R521-W523 HydrophobicContact CB-CH2 3.12Å; R521-W523 HydrophobicContact CB-CZ2 3.68Å; R521-W523 HydrophobicContact CB-CZ3 3.41Å; R521-W523 VanDerWaalsContact CB-CZ3 3.41Å; R521-W523 HydrophobicContact CG-CH2 4.07Å; R521-W523 HydrophobicContact CG-CZ2 4.37Å; R521-W523 WeakPolarHBondContact O-CZ3 3.44Å; W523-C527 HydrophobicContact CB-CB 4.3Å; W523-F528 HydrophobicContact CB-CB 4.08Å; W523-F528 HydrophobicContact CB-CD2 4.04Å; W523-F528 AromaticContact CD2-CD2 3.73Å; W523-F528 HydrophobicContact CD2-CD2 3.73Å; W523-F528 HydrophobicContact CD2-CE2 4.14Å; W523-F528 AromaticContact CE3-CD2 3.84Å; W523-F528 HydrophobicContact CE3-CD2 3.84Å; W523-F528 AromaticContact CE3-CE2 3.92Å; W523-F528 HydrophobicContact CE3-CE2 3.92Å; W523-F528 AromaticContact CG-CD2 3.85Å; W523-F528 HydrophobicContact CG-CD2 3.85Å; W523-F528 HydrophobicContact CH2-CE2 4.42Å; W523-F528 HydrophobicContact CZ3-CD2 4.46Å; W523-F528 HydrophobicContact CZ3-CE2 4.09Å; W523-I549 HydrophobicContact CH2-CG2 4.42Å; W523-I549 HydrophobicContact CZ2-CD1 4.4Å; W523-I549 HydrophobicContact CZ2-CG2 4.16Å
524H90Very high89.1Confident41 Ų4168.6 Ų68.619%0.1935%0.352CS..EExtended strand (participates in β ladder)trans-56.9147157.4-54.1104.6000108.6C500 C503 P506 E526 C527 F528C500-H524 VanDerWaalsContact CB-CE1 3.45Å; C500-H524 WeakPolarHBondContact CB-CE1 3.22Å; C500-H524 VanDerWaalsContact CB-ND1 3.34Å; C500-H524 WeakPolarHBondContact CB-ND1 3.35Å; C503-H524 PolarHBondContact SG-CE1 2.79Å; C503-H524 PolarHBondContact SG-ND1 3.16Å; C503-H524 VanDerWaalsContact SG-ND1 3.36Å; P506-H524 PolarHBondContact O-NE2 2.94Å; H524-E526 PolarHBondContact O-N 2.9Å; H524-E526 VanDerWaalsContact O-N 3.09Å; H524-C527 HydrophobicContact CB-CB 3.96Å; H524-C527 CarbonylContact O-C 3.59Å; H524-C527 WeakPolarHBondContact O-CA 3.35Å; H524-C527 WeakPolarHBondContact O-CB 3.34Å; H524-C527 PolarHBondContact O-N 3.32Å; H524-F528 PolarHBondContact O-N 3.44Å; H524-F528 VanDerWaalsContact O-N 3.14Å
525S89.6Confident89.9Confident34 Ų3462 Ų6224%0.23833%0.327CS..THydrogen-bonded Turntrans-53.7-33.3178.4-68.40000112.8K514 N536 V538K514-S525 PolarHBondContact O-OG 3.48Å; S525-N536 PolarHBondContact O-ND2 3.11Å; S525-N536 VanDerWaalsContact O-ND2 3.09Å; S525-V538 VanDerWaalsContact O-CG2 3.31Å; S525-V538 WeakPolarHBondContact O-CG2 3.36Å
526E89.4Confident90.2Very high158 Ų15860.1 Ų60.174%0.73832%0.322SS*.THydrogen-bonded Turntrans-78.5-21176.2-63.2171.8-170.100113.4H524 L529H524-E526 PolarHBondContact O-N 2.9Å; H524-E526 VanDerWaalsContact O-N 3.09Å; E526-L529 WeakPolarHBondContact O-CD1 3.1Å; E526-L529 VanDerWaalsContact O-CD2 3.29Å; E526-L529 WeakPolarHBondContact O-CD2 3.5Å; E526-L529 VanDerWaalsContact O-CG 3.28Å; E526-L529 WeakPolarHBondContact O-CG 3.05Å
527C91.8Very high90.4Very high20 Ų2058.2 Ų58.214%0.13531%0.312CS..THydrogen-bonded Turntrans-88.7-9.7178.2-760000112.9C500 K502 W523 H524 L529C500-C527 VanDerWaalsContact SG-CB 3.52Å; K502-C527 HydrophobicContact CB-CB 4.03Å; K502-C527 HydrophobicContact CD-CB 4.23Å; K502-C527 WeakPolarHBondContact CD-O 3.4Å; W523-C527 HydrophobicContact CB-CB 4.3Å; H524-C527 HydrophobicContact CB-CB 3.96Å; H524-C527 CarbonylContact O-C 3.59Å; H524-C527 WeakPolarHBondContact O-CA 3.35Å; H524-C527 WeakPolarHBondContact O-CB 3.34Å; H524-C527 PolarHBondContact O-N 3.32Å; C527-L529 VanDerWaalsContact C-N 3.25Å; C527-L529 PolarHBondContact O-N 2.94Å
528F93.3Very high90.4Very high4 Ų458.1 Ų58.12%0.01831%0.309CS..  trans-82.770.2179.4-163-114.7000110.7I516 W523 H524 N536 L537 V538 F542 I549I516-F528 HydrophobicContact CB-CB 4.34Å; I516-F528 HydrophobicContact CB-CD1 4.39Å; I516-F528 HydrophobicContact CB-CD2 4.07Å; I516-F528 HydrophobicContact CB-CG 4.01Å; I516-F528 HydrophobicContact CG1-CB 3.99Å; I516-F528 HydrophobicContact CG1-CD1 4.07Å; I516-F528 HydrophobicContact CG1-CG 3.94Å; I516-F528 HydrophobicContact CG2-CD1 4.02Å; I516-F528 HydrophobicContact CG2-CD2 3.81Å; I516-F528 HydrophobicContact CG2-CE1 3.99Å; I516-F528 HydrophobicContact CG2-CE2 3.77Å; I516-F528 HydrophobicContact CG2-CG 3.95Å; I516-F528 HydrophobicContact CG2-CZ 3.87Å; W523-F528 HydrophobicContact CB-CB 4.08Å; W523-F528 HydrophobicContact CB-CD2 4.04Å; W523-F528 AromaticContact CD2-CD2 3.73Å; W523-F528 HydrophobicContact CD2-CD2 3.73Å; W523-F528 HydrophobicContact CD2-CE2 4.14Å; W523-F528 AromaticContact CE3-CD2 3.84Å; W523-F528 HydrophobicContact CE3-CD2 3.84Å; W523-F528 AromaticContact CE3-CE2 3.92Å; W523-F528 HydrophobicContact CE3-CE2 3.92Å; W523-F528 AromaticContact CG-CD2 3.85Å; W523-F528 HydrophobicContact CG-CD2 3.85Å; W523-F528 HydrophobicContact CH2-CE2 4.42Å; W523-F528 HydrophobicContact CZ3-CD2 4.46Å; W523-F528 HydrophobicContact CZ3-CE2 4.09Å; H524-F528 PolarHBondContact O-N 3.44Å; H524-F528 VanDerWaalsContact O-N 3.14Å; F528-N536 PolarHBondContact O-OD1 2.69Å; F528-L537 HydrophobicContact CD1-CB 3.54Å; F528-L537 HydrophobicContact CE1-CB 3.49Å; F528-L537 VanDerWaalsContact CE1-CB 3.49Å; F528-L537 HydrophobicContact CG-CB 4.44Å; F528-L537 HydrophobicContact CZ-CB 4.38Å; F528-L537 PolarHBondContact O-N 3.3Å; F528-V538 HydrophobicContact CB-CG2 4.16Å; F528-V538 HydrophobicContact CD1-CG2 4.18Å; F528-F542 HydrophobicContact CE1-CD1 4.01Å; F528-F542 HydrophobicContact CE1-CE1 4.14Å; F528-F542 AromaticContact CZ-CD1 3.74Å; F528-F542 HydrophobicContact CZ-CD1 3.74Å; F528-F542 HydrophobicContact CZ-CD2 4.3Å; F528-F542 AromaticContact CZ-CE1 3.62Å; F528-F542 HydrophobicContact CZ-CE1 3.62Å; F528-F542 HydrophobicContact CZ-CE2 4.18Å; F528-F542 HydrophobicContact CZ-CG 4.1Å; F528-F542 AromaticContact CZ-CZ 3.85Å; F528-F542 HydrophobicContact CZ-CZ 3.85Å; F528-I549 HydrophobicContact CD2-CD1 3.44Å; F528-I549 VanDerWaalsContact CD2-CD1 3.44Å; F528-I549 HydrophobicContact CE2-CD1 3.41Å; F528-I549 VanDerWaalsContact CE2-CD1 3.41Å; F528-I549 HydrophobicContact CG-CD1 4.17Å; F528-I549 HydrophobicContact CZ-CD1 4.11Å
529L92.7Very high90.3Very high30 Ų3058.7 Ų58.716%0.15734%0.335CS..BIsolated β-bridgetrans-116.7148.7-173.8-47.5-176.1000111.4E526 C527 G531 N534 S535 N536 I549E526-L529 WeakPolarHBondContact O-CD1 3.1Å; E526-L529 VanDerWaalsContact O-CD2 3.29Å; E526-L529 WeakPolarHBondContact O-CD2 3.5Å; E526-L529 VanDerWaalsContact O-CG 3.28Å; E526-L529 WeakPolarHBondContact O-CG 3.05Å; C527-L529 VanDerWaalsContact C-N 3.25Å; C527-L529 PolarHBondContact O-N 2.94Å; L529-G531 PolarHBondContact O-N 3.07Å; L529-N534 WeakPolarHBondContact CD1-OD1 3.48Å; L529-S535 CarbonylContact C-O 3.58Å; L529-S535 WeakPolarHBondContact CA-O 3.44Å; L529-N536 VanDerWaalsContact CD2-CA 3.43Å; L529-N536 HydrophobicContact CD2-CB 3.66Å; L529-I549 WeakPolarHBondContact O-CG1 3.45Å
530C92.8Very high90.4Very high1 Ų160 Ų601%0.00734%0.335CS..  trans-58.9131.9173.6174.30000111.7K532 C533 N534 S535 L537 I549 C551C530-K532 PolarHBondContact O-N 3.42Å; C530-K532 PolarHBondContact SG-N 3.25Å; C530-K532 VanDerWaalsContact SG-N 3.41Å; C530-C533 VanDerWaalsContact CB-SG 3.59Å; C530-N534 WeakPolarHBondContact O-CA 3.4Å; C530-N534 PolarHBondContact O-N 3.1Å; C530-S535 PolarHBondContact N-O 2.9Å; C530-L537 HydrophobicContact CB-CD1 4.2Å; C530-L537 HydrophobicContact CB-CD2 4.16Å; C530-L537 HydrophobicContact CB-CG 4.29Å; C530-I549 CarbonylContact C-O 3.58Å; C530-I549 WeakPolarHBondContact CA-O 3.2Å; C530-C551 HydrophobicContact CB-CB 4.31Å; C530-C551 PolarHBondContact SG-N 3.46Å
531G87.9Confident90.5Very high45 Ų4555.5 Ų55.546%0.46433%0.325SS..THydrogen-bonded Turntrans-64.1-22.1179.200000114.9L529 I549L529-G531 PolarHBondContact O-N 3.07Å; G531-I549 PolarHBondContact N-O 2.7Å
532K88.8Confident90.5Very high135 Ų13556.3 Ų56.359%0.58733%0.33SS*.THydrogen-bonded Turntrans-95.4-58.2177.6-71.9-170.6-173.4165.70113.1C530 M550 C554C530-K532 PolarHBondContact O-N 3.42Å; C530-K532 PolarHBondContact SG-N 3.25Å; C530-K532 VanDerWaalsContact SG-N 3.41Å; K532-M550 HydrophobicContact CD-SD 3.75Å; K532-M550 WeakPolarHBondContact CE-SD 3.38Å; K532-M550 HydrophobicContact CG-SD 3.81Å; K532-C554 HydrophobicContact CB-CB 3.95Å; K532-C554 HydrophobicContact CD-CB 4Å; K532-C554 HydrophobicContact CG-CB 4.43Å; K532-C554 PolarHBondContact NZ-O 2.98Å
533C93Very high90.3Very high63 Ų6359.5 Ų59.543%0.42635%0.347SS..THydrogen-bonded Turntrans-97.9-4-174.269.10000114.6C530 S535C530-C533 VanDerWaalsContact CB-SG 3.59Å; C533-S535 PolarHBondContact O-N 3.46Å; C533-S535 PolarHBondContact SG-OG 2.9Å
534N91.8Very high90.1Very high97 Ų9762.6 Ų62.652%0.51937%0.367SS..  trans59.415.5-178.8-151.543.9000114.8K502 L529 C530K502-N534 PolarHBondContact NZ-OD1 2.73Å; L529-N534 WeakPolarHBondContact CD1-OD1 3.48Å; C530-N534 WeakPolarHBondContact O-CA 3.4Å; C530-N534 PolarHBondContact O-N 3.1Å
535S91.9Very high89.7Confident33 Ų3363.3 Ų63.323%0.23138%0.377CS..  trans-68.3142.6173.5720000111.1L529 C530 C533 L537L529-S535 CarbonylContact C-O 3.58Å; L529-S535 WeakPolarHBondContact CA-O 3.44Å; C530-S535 PolarHBondContact N-O 2.9Å; C533-S535 PolarHBondContact O-N 3.46Å; C533-S535 PolarHBondContact SG-OG 2.9Å; S535-L537 PolarHBondContact O-N 2.69Å
536N92.4Very high89.2Confident66 Ų6668.8 Ų68.835%0.35340%0.403SS..BIsolated β-bridgetrans-66.4128.9175.4-164.3-42.2000111.5S525 F528 L529 V538S525-N536 PolarHBondContact O-ND2 3.11Å; S525-N536 VanDerWaalsContact O-ND2 3.09Å; F528-N536 PolarHBondContact O-OD1 2.69Å; L529-N536 VanDerWaalsContact CD2-CA 3.43Å; L529-N536 HydrophobicContact CD2-CB 3.66Å; N536-V538 VanDerWaalsContact OD1-CB 3.23Å; N536-V538 WeakPolarHBondContact OD1-CB 3.35Å; N536-V538 WeakPolarHBondContact OD1-CG2 3.42Å; N536-V538 PolarHBondContact OD1-N 2.95Å
537L91.3Very high88.8Confident1 Ų168.5 Ų68.51%0.00541%0.407CS..  trans-99.40.1-176.5-62.4176.1000112.9F528 C530 S535 G539 R540 F542 I549 C551F528-L537 HydrophobicContact CD1-CB 3.54Å; F528-L537 HydrophobicContact CE1-CB 3.49Å; F528-L537 VanDerWaalsContact CE1-CB 3.49Å; F528-L537 HydrophobicContact CG-CB 4.44Å; F528-L537 HydrophobicContact CZ-CB 4.38Å; F528-L537 PolarHBondContact O-N 3.3Å; C530-L537 HydrophobicContact CB-CD1 4.2Å; C530-L537 HydrophobicContact CB-CD2 4.16Å; C530-L537 HydrophobicContact CB-CG 4.29Å; S535-L537 PolarHBondContact O-N 2.69Å; L537-G539 PolarHBondContact O-N 3.19Å; L537-R540 PolarHBondContact O-N 3Å; L537-F542 HydrophobicContact CD1-CB 3.9Å; L537-F542 HydrophobicContact CD2-CB 4.4Å; L537-I549 HydrophobicContact CD1-CB 4.14Å; L537-I549 HydrophobicContact CD1-CD1 3.94Å; L537-I549 HydrophobicContact CD1-CG1 3.92Å; L537-C551 HydrophobicContact CD2-CB 3.61Å
538V89.3Confident88.4Confident62 Ų6272.1 Ų72.138%0.37642%0.423SS..THydrogen-bonded Turntrans-59.6124.4177.3174.60000109.4I516 S525 F528 N536 R540I516-V538 HydrophobicContact CD1-CG1 4.28Å; I516-V538 HydrophobicContact CD1-CG2 3.98Å; I516-V538 HydrophobicContact CG1-CG2 3.87Å; S525-V538 VanDerWaalsContact O-CG2 3.31Å; S525-V538 WeakPolarHBondContact O-CG2 3.36Å; F528-V538 HydrophobicContact CB-CG2 4.16Å; F528-V538 HydrophobicContact CD1-CG2 4.18Å; N536-V538 VanDerWaalsContact OD1-CB 3.23Å; N536-V538 WeakPolarHBondContact OD1-CB 3.35Å; N536-V538 WeakPolarHBondContact OD1-CG2 3.42Å; N536-V538 PolarHBondContact OD1-N 2.95Å; V538-R540 PolarHBondContact O-N 3.05Å
539G87Confident88.2Confident85 Ų8572.4 Ų72.488%0.87642%0.424SS*.THydrogen-bonded Turntrans72.77.8-178.200000114.9L537L537-G539 PolarHBondContact O-N 3.19Å
540R87.9Confident88.1Confident160 Ų16071.8 Ų71.860%0.60442%0.421SS*.SBendtrans-114151.1176.9-63.3-176.7176.8175-3.6110.7L537 V538L537-R540 PolarHBondContact O-N 3Å; V538-R540 PolarHBondContact O-N 3.05Å
541G86.4Confident88Confident60 Ų6072.2 Ų72.262%0.61942%0.424SS*.  trans-64.6139.4167.600000110.7
542F90.7Very high88.1Confident58 Ų5873.1 Ų73.125%0.25442%0.423SS..EExtended strand (participates in β ladder)trans-136.9158.4179.264.8-84.6000110.1F518 F528 L537 T544 I549 M550F518-F542 HydrophobicContact CB-CZ 4.22Å; F518-F542 HydrophobicContact CD1-CE2 4.03Å; F518-F542 HydrophobicContact CD1-CZ 4.11Å; F518-F542 HydrophobicContact CD2-CE2 4.38Å; F518-F542 AromaticContact CD2-CZ 3.71Å; F518-F542 HydrophobicContact CD2-CZ 3.71Å; F518-F542 HydrophobicContact CE1-CE2 4.18Å; F518-F542 HydrophobicContact CE1-CZ 4.44Å; F518-F542 HydrophobicContact CE2-CZ 4.05Å; F518-F542 HydrophobicContact CG-CE2 4.13Å; F518-F542 AromaticContact CG-CZ 3.73Å; F518-F542 HydrophobicContact CG-CZ 3.73Å; F518-F542 HydrophobicContact CZ-CE2 4.41Å; F518-F542 HydrophobicContact CZ-CZ 4.4Å; F528-F542 HydrophobicContact CE1-CD1 4.01Å; F528-F542 HydrophobicContact CE1-CE1 4.14Å; F528-F542 AromaticContact CZ-CD1 3.74Å; F528-F542 HydrophobicContact CZ-CD1 3.74Å; F528-F542 HydrophobicContact CZ-CD2 4.3Å; F528-F542 AromaticContact CZ-CE1 3.62Å; F528-F542 HydrophobicContact CZ-CE1 3.62Å; F528-F542 HydrophobicContact CZ-CE2 4.18Å; F528-F542 HydrophobicContact CZ-CG 4.1Å; F528-F542 AromaticContact CZ-CZ 3.85Å; F528-F542 HydrophobicContact CZ-CZ 3.85Å; L537-F542 HydrophobicContact CD1-CB 3.9Å; L537-F542 HydrophobicContact CD2-CB 4.4Å; F542-T544 HydrophobicContact CD2-CG2 4.35Å; F542-T544 HydrophobicContact CE2-CG2 4.08Å; F542-I549 HydrophobicContact CD2-CB 4.33Å; F542-I549 HydrophobicContact CD2-CG2 4.22Å; F542-I549 HydrophobicContact CE2-CG2 4.38Å; F542-M550 CarbonylContact C-O 3.52Å; F542-M550 VanDerWaalsContact CA-O 3.23Å; F542-M550 WeakPolarHBondContact CA-O 3.3Å; F542-M550 WeakPolarHBondContact CB-O 3.45Å
543L87.8Confident88Confident87 Ų8774.1 Ų74.146%0.45543%0.43SS..EExtended strand (participates in β ladder)trans-112.3146.7175.3-66.5162.4000108.8I549 M550L543-I549 CarbonylContact O-C 3.55Å; L543-I549 WeakPolarHBondContact O-CA 3.33Å; L543-M550 PolarHBondContact N-O 2.8Å; L543-M550 PolarHBondContact O-N 2.95Å
544T86.9Confident87.9Confident74 Ų7472.3 Ų72.345%0.45442%0.418SS..EExtended strand (participates in β ladder)trans-102.8130.3172.648.70000109.4F518 F542 I549F518-T544 HydrophobicContact CD1-CG2 4.43Å; F518-T544 HydrophobicContact CE1-CG2 3.83Å; F542-T544 HydrophobicContact CD2-CG2 4.35Å; F542-T544 HydrophobicContact CE2-CG2 4.08Å; T544-I549 HydrophobicContact CG2-CG2 4.32Å
545S82Confident87.4Confident56 Ų5669.3 Ų69.339%0.39241%0.41SS..EExtended strand (participates in β ladder)trans-137.2111.6171.8-173.60000107.1D547 M548S545-D547 PolarHBondContact O-N 3.11Å; S545-M548 PolarHBondContact N-O 3.23Å; S545-M548 PolarHBondContact O-N 2.92Å
546D79.3Confident86.9Confident149 Ų14980.3 Ų80.380%0.79745%0.446SS*.THydrogen-bonded Turntrans48.7-127.4-170.4-52.5-43.7000111.4M548D546-M548 VanDerWaalsContact C-N 3.27Å; D546-M548 PolarHBondContact O-N 3.1Å
547D80.1Confident86.6Confident152 Ų15281 Ų8181%0.81345%0.451SS*.THydrogen-bonded Turntrans-78.8-6.8180-66.1-39.1000113.8R521 S545R521-D547 PolarHBondContact NH1-O 2.94Å; S545-D547 PolarHBondContact O-N 3.11Å
548M82.8Confident86.4Confident97 Ų9785.2 Ų85.248%0.47847%0.474SS..EExtended strand (participates in β ladder)trans-101.8140.8-175.3-67.1-159.8-70.700113.4S545 D546S545-M548 PolarHBondContact N-O 3.23Å; S545-M548 PolarHBondContact O-N 2.92Å; D546-M548 VanDerWaalsContact C-N 3.27Å; D546-M548 PolarHBondContact O-N 3.1Å
549I89.6Confident86.2Confident9 Ų986.5 Ų86.55%0.04648%0.48CS..EExtended strand (participates in β ladder)trans-97.4134.616757.5177.6000109W523 F528 L529 C530 G531 L537 F542 L543 T544W523-I549 HydrophobicContact CH2-CG2 4.42Å; W523-I549 HydrophobicContact CZ2-CD1 4.4Å; W523-I549 HydrophobicContact CZ2-CG2 4.16Å; F528-I549 HydrophobicContact CD2-CD1 3.44Å; F528-I549 VanDerWaalsContact CD2-CD1 3.44Å; F528-I549 HydrophobicContact CE2-CD1 3.41Å; F528-I549 VanDerWaalsContact CE2-CD1 3.41Å; F528-I549 HydrophobicContact CG-CD1 4.17Å; F528-I549 HydrophobicContact CZ-CD1 4.11Å; L529-I549 WeakPolarHBondContact O-CG1 3.45Å; C530-I549 CarbonylContact C-O 3.58Å; C530-I549 WeakPolarHBondContact CA-O 3.2Å; G531-I549 PolarHBondContact N-O 2.7Å; L537-I549 HydrophobicContact CD1-CB 4.14Å; L537-I549 HydrophobicContact CD1-CD1 3.94Å; L537-I549 HydrophobicContact CD1-CG1 3.92Å; F542-I549 HydrophobicContact CD2-CB 4.33Å; F542-I549 HydrophobicContact CD2-CG2 4.22Å; F542-I549 HydrophobicContact CE2-CG2 4.38Å; L543-I549 CarbonylContact O-C 3.55Å; L543-I549 WeakPolarHBondContact O-CA 3.33Å; T544-I549 HydrophobicContact CG2-CG2 4.32Å
550M90Very high86.1Confident17 Ų1786.6 Ų86.68%0.08446%0.456CS..EExtended strand (participates in β ladder)trans-128.1146.8-177.1-61.9-160.2-67.500112.2K532 F542 L543 C554K532-M550 HydrophobicContact CD-SD 3.75Å; K532-M550 WeakPolarHBondContact CE-SD 3.38Å; K532-M550 HydrophobicContact CG-SD 3.81Å; F542-M550 CarbonylContact C-O 3.52Å; F542-M550 VanDerWaalsContact CA-O 3.23Å; F542-M550 WeakPolarHBondContact CA-O 3.3Å; F542-M550 WeakPolarHBondContact CB-O 3.45Å; L543-M550 PolarHBondContact N-O 2.8Å; L543-M550 PolarHBondContact O-N 2.95Å; M550-C554 HydrophobicContact CB-CB 4.43Å
551C92.1Very high86Confident10 Ų1082 Ų827%0.06845%0.447CS..EExtended strand (participates in β ladder)trans-67.8159167.569.20000109.8C530 L537 E553 C554 G555C530-C551 HydrophobicContact CB-CB 4.31Å; C530-C551 PolarHBondContact SG-N 3.46Å; L537-C551 HydrophobicContact CD2-CB 3.61Å; C551-E553 PolarHBondContact O-N 3.23Å; C551-C554 PolarHBondContact O-N 3.07Å; C551-C554 VanDerWaalsContact O-N 3.14Å; C551-C554 VanDerWaalsContact SG-CB 3.56Å; C551-C554 PolarHBondContact SG-N 3.34Å; C551-C554 VanDerWaalsContact SG-N 3.36Å; C551-G555 PolarHBondContact O-N 2.77Å; C551-G555 VanDerWaalsContact O-N 3.11Å
552S88.3Confident86Confident64 Ų6483.5 Ų83.545%0.44844%0.436SS..THydrogen-bonded Turntrans-56.2-30.6177.148.20000113.7R556S552-R556 WeakPolarHBondContact O-CG 3.5Å; S552-R556 PolarHBondContact O-N 3.43Å
553E88.1Confident85.7Confident157 Ų15785.3 Ų85.373%0.73445%0.449SS*.THydrogen-bonded Turntrans-72.9-37.9177.8-64.5176.2177.400112.6C551C551-E553 PolarHBondContact O-N 3.23Å
554C90Very high85.5Confident25 Ų2585.2 Ų85.217%0.16945%0.448CS..THydrogen-bonded Turntrans-82-16.5-179.3-79.10000114.1K532 M550 C551K532-C554 HydrophobicContact CB-CB 3.95Å; K532-C554 HydrophobicContact CD-CB 4Å; K532-C554 HydrophobicContact CG-CB 4.43Å; K532-C554 PolarHBondContact NZ-O 2.98Å; M550-C554 HydrophobicContact CB-CB 4.43Å; C551-C554 PolarHBondContact O-N 3.07Å; C551-C554 VanDerWaalsContact O-N 3.14Å; C551-C554 VanDerWaalsContact SG-CB 3.56Å; C551-C554 PolarHBondContact SG-N 3.34Å; C551-C554 VanDerWaalsContact SG-N 3.36Å
555G82.2Confident85.4Confident34 Ų3486.1 Ų86.135%0.35145%0.447SS..  trans-96.3-5.1176.600000114.5C551C551-G555 PolarHBondContact O-N 2.77Å; C551-G555 VanDerWaalsContact O-N 3.11Å
556R80.4Confident85.7Confident263 Ų26388.8 Ų88.899%0.99245%0.453SS*.  trans-79.30159.7-72.3176.6-176177.91.6109.1S552S552-R556 WeakPolarHBondContact O-CG 3.5Å; S552-R556 PolarHBondContact O-N 3.43Å

Retrieved 556 of 556 residues in 358.1 ms (Link to these results)

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