| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | M | 95 | Very high | 98 | Very high | 122 Ų | 122 | 24.3 Ų | 24.3 | 60% | 0.601 | 11% | 0.114 | S | C | * | . | 0 | 156.6 | 0 | -59.9 | -57.7 | -74.7 | 0 | 0 | 108.1 | K66 M67 C68 | M1-K66 HydrophobicContact CB-CG 4.4Å; M1-K66 HydrophobicContact CE-CD 4.3Å; M1-K66 HydrophobicContact CE-CG 3.66Å; M1-M67 CarbonylContact C-O 3.06Å; M1-M67 WeakPolarHBondContact CA-O 3.15Å; M1-M67 VanDerWaalsContact CE-O 3.27Å; M1-M67 WeakPolarHBondContact CE-O 3.33Å; M1-C68 HydrophobicContact SD-CB 4.28Å | |||
| 2 | F | 97.3 | Very high | 98.1 | Very high | 21 Ų | 21 | 22.5 Ų | 22.5 | 9% | 0.092 | 11% | 0.106 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -137.5 | 165.1 | 168 | 73.3 | -80.9 | 0 | 0 | 0 | 109.7 | M67 C68 I69 M72 L75 R105 | F2-M67 HydrophobicContact CD1-CB 4.09Å; F2-M67 HydrophobicContact CE1-CB 3.56Å; F2-M67 HydrophobicContact CE2-CB 4.4Å; F2-M67 HydrophobicContact CE2-SD 4.47Å; F2-M67 HydrophobicContact CZ-CB 3.73Å; F2-M67 HydrophobicContact CZ-CE 4.18Å; F2-M67 HydrophobicContact CZ-CG 4.44Å; F2-M67 HydrophobicContact CZ-SD 4.03Å; F2-M67 PolarHBondContact N-O 3.3Å; F2-M67 PolarHBondContact O-N 2.89Å; F2-C68 VanDerWaalsContact CE1-O 3.24Å; F2-C68 WeakPolarHBondContact CE1-O 3.27Å; F2-I69 HydrophobicContact CD1-CD1 4.3Å; F2-M72 HydrophobicContact CB-CE 4.33Å; F2-M72 HydrophobicContact CD1-CE 4.02Å; F2-M72 HydrophobicContact CD2-CE 4.13Å; F2-M72 HydrophobicContact CE1-CB 3.98Å; F2-M72 HydrophobicContact CE1-CE 4.33Å; F2-M72 HydrophobicContact CE2-CE 4.45Å; F2-M72 HydrophobicContact CG-CE 3.91Å; F2-M72 HydrophobicContact CZ-CB 4.24Å; F2-L75 HydrophobicContact CE2-CD2 4.01Å; F2-L75 HydrophobicContact CZ-CD2 3.92Å; F2-R105 HydrophobicContact CD2-CB 4.02Å; F2-R105 HydrophobicContact CE2-CB 4.12Å |
| 3 | Y | 98.3 | Very high | 98.1 | Very high | 82 Ų | 82 | 27.8 Ų | 27.8 | 32% | 0.322 | 13% | 0.128 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -104.6 | 139.6 | 174.9 | -64 | -82 | 0 | 0 | 0 | 110.2 | I26 I64 W65 K66 I102 C104 R105 | Y3-I26 HydrophobicContact CD1-CG1 4.26Å; Y3-I26 HydrophobicContact CE1-CD1 4.41Å; Y3-I26 HydrophobicContact CE1-CG1 4.05Å; Y3-I64 HydrophobicContact CD1-CG2 3.9Å; Y3-I64 HydrophobicContact CG-CG2 4.48Å; Y3-W65 CarbonylContact C-O 3.23Å; Y3-W65 VanDerWaalsContact CA-O 3.29Å; Y3-W65 WeakPolarHBondContact CA-O 3.29Å; Y3-K66 HydrophobicContact CD1-CB 4.17Å; Y3-K66 HydrophobicContact CE1-CB 4.05Å; Y3-K66 HydrophobicContact CE1-CD 4.32Å; Y3-K66 HydrophobicContact CE1-CG 4.22Å; Y3-I102 HydrophobicContact CD1-CG2 4.12Å; Y3-I102 HydrophobicContact CD2-CG2 3.52Å; Y3-I102 HydrophobicContact CE2-CG2 4.14Å; Y3-I102 HydrophobicContact CG-CG2 3.52Å; Y3-C104 CarbonylContact O-C 3.27Å; Y3-C104 WeakPolarHBondContact O-CA 3.2Å; Y3-R105 PolarHBondContact O-N 3.22Å |
| 4 | Y | 98.4 | Very high | 98 | Very high | 12 Ų | 12 | 27.9 Ų | 27.9 | 5% | 0.047 | 13% | 0.129 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -124.2 | 122.5 | 179.8 | 166.7 | -130.1 | 0 | 0 | 0 | 109.5 | A6 N10 I16 I64 W65 M67 L75 R105 Y107 | Y4-A6 HydrophobicContact CD1-CB 4.42Å; Y4-A6 HydrophobicContact CE1-CB 3.7Å; Y4-A6 HydrophobicContact CE2-CB 4.48Å; Y4-N10 HydrophobicContact CE1-CB 3.96Å; Y4-N10 PolarHBondContact OH-ND2 3.15Å; Y4-I16 HydrophobicContact CD1-CD1 3.76Å; Y4-I16 HydrophobicContact CE1-CD1 3.81Å; Y4-I64 CarbonylContact O-C 3.6Å; Y4-I64 WeakPolarHBondContact O-CA 3.42Å; Y4-W65 HydrophobicContact CD1-CB 4.29Å; Y4-W65 AromaticContact CD1-CD1 3.81Å; Y4-W65 HydrophobicContact CD1-CG 4.32Å; Y4-W65 PolarHBondContact N-O 3.5Å; Y4-W65 PolarHBondContact O-N 3.47Å; Y4-M67 HydrophobicContact CD1-SD 4.03Å; Y4-M67 HydrophobicContact CG-SD 4.39Å; Y4-L75 HydrophobicContact CD1-CD1 4.33Å; Y4-L75 HydrophobicContact CD1-CD2 4.02Å; Y4-L75 HydrophobicContact CD2-CD2 4.02Å; Y4-L75 HydrophobicContact CE1-CD1 4.05Å; Y4-L75 HydrophobicContact CE1-CD2 4.39Å; Y4-L75 HydrophobicContact CE2-CD2 4.45Å; Y4-L75 HydrophobicContact CG-CD2 3.83Å; Y4-R105 CarbonylContact C-O 3.6Å; Y4-R105 WeakPolarHBondContact CA-O 3.46Å; Y4-R105 VanDerWaalsContact CD2-O 3.32Å; Y4-R105 WeakPolarHBondContact CD2-O 3.04Å; Y4-Y107 HydrophobicContact CD2-CD2 4.42Å; Y4-Y107 HydrophobicContact CD2-CE2 4.05Å; Y4-Y107 AromaticContact CE2-CD2 3.66Å; Y4-Y107 HydrophobicContact CE2-CD2 3.66Å; Y4-Y107 AromaticContact CE2-CE2 3.62Å; Y4-Y107 HydrophobicContact CE2-CE2 3.62Å |
| 5 | F | 98.7 | Very high | 98 | Very high | 0 Ų | 0 | 26.9 Ų | 26.9 | 0% | 0 | 12% | 0.124 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -95 | 114.3 | 173.9 | -179.7 | -113.2 | 0 | 0 | 0 | 110.1 | F7 L31 V60 G62 T63 I64 I90 V92 C104 R105 S106 | F5-F7 AromaticContact CD1-CD1 3.95Å; F5-F7 HydrophobicContact CD1-CD1 3.95Å; F5-F7 HydrophobicContact CE1-CB 4.22Å; F5-F7 AromaticContact CE1-CD1 3.89Å; F5-F7 HydrophobicContact CE1-CD1 3.89Å; F5-L31 HydrophobicContact CE1-CB 3.94Å; F5-L31 HydrophobicContact CE1-CD2 4.44Å; F5-L31 HydrophobicContact CZ-CB 4.26Å; F5-V60 HydrophobicContact CE1-CG1 4.39Å; F5-V60 HydrophobicContact CZ-CG1 4.5Å; F5-G62 VanDerWaalsContact CE2-CA 3.48Å; F5-T63 WeakPolarHBondContact CA-O 3.25Å; F5-I64 HydrophobicContact CD2-CG1 4.03Å; F5-I90 HydrophobicContact CB-CD1 4.37Å; F5-I90 HydrophobicContact CD1-CD1 3.76Å; F5-I90 HydrophobicContact CG-CD1 4.44Å; F5-V92 HydrophobicContact CB-CG2 3.98Å; F5-V92 HydrophobicContact CD1-CG2 4.14Å; F5-V92 HydrophobicContact CD2-CG1 3.76Å; F5-V92 HydrophobicContact CD2-CG2 4.2Å; F5-V92 HydrophobicContact CE2-CG1 3.86Å; F5-V92 HydrophobicContact CG-CG1 4.26Å; F5-V92 HydrophobicContact CG-CG2 3.85Å; F5-V92 HydrophobicContact CZ-CG1 4.44Å; F5-C104 HydrophobicContact CB-CB 3.6Å; F5-R105 PolarHBondContact N-O 2.83Å; F5-S106 PolarHBondContact O-OG 3.04Å |
| 6 | A | 98.7 | Very high | 97.9 | Very high | 0 Ų | 0 | 25.2 Ų | 25.2 | 0% | 0 | 12% | 0.116 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -105.1 | 130 | 177.5 | 0 | 0 | 0 | 0 | 0 | 110.8 | Y4 N10 L11 G62 T63 | Y4-A6 HydrophobicContact CD1-CB 4.42Å; Y4-A6 HydrophobicContact CE1-CB 3.7Å; Y4-A6 HydrophobicContact CE2-CB 4.48Å; A6-N10 HydrophobicContact CB-CB 3.69Å; A6-L11 WeakPolarHBondContact O-CD2 3.43Å; A6-G62 CarbonylContact O-C 3.45Å; A6-G62 WeakPolarHBondContact O-CA 3.3Å; A6-T63 PolarHBondContact N-O 3.2Å; A6-T63 PolarHBondContact O-N 3.36Å |
| 7 | F | 98.7 | Very high | 97.8 | Very high | 12 Ų | 12 | 27.1 Ų | 27.1 | 5% | 0.053 | 13% | 0.125 | C | C | . | . | trans | -126.1 | 1.7 | 175.5 | 55.7 | -100.9 | 0 | 0 | 0 | 113 | F5 L36 A50 I52 V60 S106 Y107 | F5-F7 AromaticContact CD1-CD1 3.95Å; F5-F7 HydrophobicContact CD1-CD1 3.95Å; F5-F7 HydrophobicContact CE1-CB 4.22Å; F5-F7 AromaticContact CE1-CD1 3.89Å; F5-F7 HydrophobicContact CE1-CD1 3.89Å; F7-L36 HydrophobicContact CD2-CD1 3.7Å; F7-L36 HydrophobicContact CE2-CD1 4.33Å; F7-A50 HydrophobicContact CD2-CB 4.07Å; F7-A50 HydrophobicContact CE2-CB 4.02Å; F7-I52 HydrophobicContact CD1-CG2 3.91Å; F7-I52 HydrophobicContact CD2-CG2 4.01Å; F7-I52 HydrophobicContact CE1-CD1 4.07Å; F7-I52 HydrophobicContact CE1-CG1 4.1Å; F7-I52 HydrophobicContact CE1-CG2 3.71Å; F7-I52 HydrophobicContact CE2-CG2 3.86Å; F7-I52 HydrophobicContact CG-CG2 4.05Å; F7-I52 HydrophobicContact CZ-CB 4.37Å; F7-I52 HydrophobicContact CZ-CG1 4.07Å; F7-I52 HydrophobicContact CZ-CG2 3.7Å; F7-V60 HydrophobicContact CB-CG1 3.62Å; F7-V60 HydrophobicContact CG-CG1 4.13Å; F7-S106 VanDerWaalsContact CE1-OG 3.3Å; F7-S106 WeakPolarHBondContact CE1-OG 3.48Å; F7-Y107 VanDerWaalsContact CZ-O 3.31Å; F7-Y107 WeakPolarHBondContact CZ-O 3.41Å | ||
| 8 | G | 98.4 | Very high | 97.7 | Very high | 8 Ų | 8 | 28.4 Ų | 28.4 | 8% | 0.082 | 13% | 0.133 | C | C | . | . | S | Bend | trans | -113.2 | -140.5 | 177.5 | 0 | 0 | 0 | 0 | 0 | 112.4 | N10 L11 | G8-N10 PolarHBondContact O-N 2.98Å; G8-L11 WeakPolarHBondContact O-CB 3.24Å; G8-L11 WeakPolarHBondContact O-CD1 3.41Å; G8-L11 WeakPolarHBondContact O-CG 3.27Å; G8-L11 PolarHBondContact O-N 3.09Å |
| 9 | S | 98 | Very high | 97.4 | Very high | 5 Ų | 5 | 30.4 Ų | 30.4 | 4% | 0.035 | 15% | 0.15 | C | C | . | . | G | 310 helix | trans | -61.2 | -23.5 | -175.9 | 60 | 0 | 0 | 0 | 0 | 114.7 | L11 L12 R15 | S9-L11 PolarHBondContact O-N 3.33Å; S9-L12 PolarHBondContact O-N 2.69Å; S9-R15 WeakPolarHBondContact O-CB 3.34Å; S9-R15 VanDerWaalsContact O-CG 3.29Å; S9-R15 WeakPolarHBondContact O-CG 3.35Å |
| 10 | N | 98.4 | Very high | 97.2 | Very high | 3 Ų | 3 | 29 Ų | 29 | 2% | 0.016 | 14% | 0.143 | C | C | . | . | G | 310 helix | trans | -75.2 | 4.7 | 176.5 | -66.4 | -23.5 | 0 | 0 | 0 | 113.5 | Y4 A6 G8 L12 I16 W65 Q78 E79 | Y4-N10 HydrophobicContact CE1-CB 3.96Å; Y4-N10 PolarHBondContact OH-ND2 3.15Å; A6-N10 HydrophobicContact CB-CB 3.69Å; G8-N10 PolarHBondContact O-N 2.98Å; N10-L12 PolarHBondContact O-N 2.89Å; N10-I16 HydrophobicContact CB-CB 4.14Å; N10-I16 HydrophobicContact CB-CD1 4.47Å; N10-I16 HydrophobicContact CB-CG1 4.47Å; N10-W65 WeakPolarHBondContact O-CZ2 3.45Å; N10-W65 PolarHBondContact O-NE1 2.87Å; N10-Q78 PolarHBondContact ND2-NE2 3.44Å; N10-Q78 PolarHBondContact OD1-NE2 3.29Å; N10-E79 PolarHBondContact ND2-OE1 2.86Å |
| 11 | L | 98.6 | Very high | 96.9 | Very high | 2 Ų | 2 | 36 Ų | 36 | 1% | 0.01 | 17% | 0.173 | C | C | . | . | G | 310 helix | trans | -57.7 | -34.1 | 162.6 | -69.9 | 171.2 | 0 | 0 | 0 | 111.1 | A6 G8 S9 T63 I125 A129 S132 | A6-L11 WeakPolarHBondContact O-CD2 3.43Å; G8-L11 WeakPolarHBondContact O-CB 3.24Å; G8-L11 WeakPolarHBondContact O-CD1 3.41Å; G8-L11 WeakPolarHBondContact O-CG 3.27Å; G8-L11 PolarHBondContact O-N 3.09Å; S9-L11 PolarHBondContact O-N 3.33Å; L11-T63 HydrophobicContact CD2-CG2 3.86Å; L11-I125 HydrophobicContact CD1-CG2 3.79Å; L11-A129 HydrophobicContact CD1-CB 4.45Å; L11-S132 PolarHBondContact O-OG 2.89Å |
| 12 | L | 98.3 | Very high | 96.7 | Very high | 3 Ų | 3 | 33.1 Ų | 33.1 | 2% | 0.016 | 17% | 0.165 | C | C | . | . | S | Bend | trans | -86.5 | 127.1 | -179.1 | -174.6 | 68.3 | 0 | 0 | 0 | 111.1 | S9 N10 E14 R15 I16 I124 R127 Q131 V160 I164 | S9-L12 PolarHBondContact O-N 2.69Å; N10-L12 PolarHBondContact O-N 2.89Å; L12-E14 VanDerWaalsContact C-N 3.33Å; L12-E14 VanDerWaalsContact CD1-OE2 3.23Å; L12-E14 WeakPolarHBondContact CD1-OE2 3.39Å; L12-E14 HydrophobicContact CD2-CB 4.39Å; L12-E14 HydrophobicContact CG-CB 4.33Å; L12-E14 WeakPolarHBondContact CG-OE2 3.44Å; L12-E14 PolarHBondContact O-N 3.36Å; L12-R15 HydrophobicContact CB-CB 4.16Å; L12-R15 WeakPolarHBondContact O-CB 3.37Å; L12-R15 PolarHBondContact O-N 3.01Å; L12-R15 VanDerWaalsContact O-N 3.08Å; L12-I16 PolarHBondContact O-N 2.89Å; L12-I124 HydrophobicContact CB-CG2 4.32Å; L12-I124 HydrophobicContact CD2-CD1 4.19Å; L12-I124 HydrophobicContact CD2-CG2 4.06Å; L12-R127 HydrophobicContact CD1-CB 4.09Å; L12-R127 HydrophobicContact CD2-CB 4.34Å; L12-Q131 HydrophobicContact CD1-CB 4.29Å; L12-V160 HydrophobicContact CD2-CG1 3.58Å; L12-I164 HydrophobicContact CD2-CD1 4.04Å |
| 13 | K | 98 | Very high | 96.7 | Very high | 91 Ų | 91 | 32.3 Ų | 32.3 | 40% | 0.396 | 16% | 0.162 | S | C | . | . | H | α-helix | trans | -55.5 | -47.2 | 179.2 | -179.7 | -175.2 | 166 | -170 | 0 | 112.2 | R15 I16 Q17 W65 | K13-R15 PolarHBondContact O-N 2.94Å; K13-I16 VanDerWaalsContact O-CG2 3.31Å; K13-I16 WeakPolarHBondContact O-CG2 3.25Å; K13-I16 PolarHBondContact O-N 3.34Å; K13-Q17 HydrophobicContact CG-CG 4.13Å; K13-Q17 VanDerWaalsContact O-CB 3.29Å; K13-Q17 WeakPolarHBondContact O-CB 3.32Å; K13-Q17 WeakPolarHBondContact O-CG 3.42Å; K13-Q17 PolarHBondContact O-N 3Å; K13-W65 HydrophobicContact CB-CH2 3.88Å; K13-W65 HydrophobicContact CG-CH2 4.27Å; K13-W65 HydrophobicContact CG-CZ3 4.48Å |
| 14 | E | 97.5 | Very high | 96.7 | Very high | 29 Ų | 29 | 33.5 Ų | 33.5 | 14% | 0.136 | 17% | 0.17 | C | C | . | . | H | α-helix | trans | -61.7 | -29.4 | -178.5 | -68.8 | 72.4 | -160.3 | 0 | 0 | 111.5 | L12 L18 Q131 V160 N163 I164 | L12-E14 VanDerWaalsContact C-N 3.33Å; L12-E14 VanDerWaalsContact CD1-OE2 3.23Å; L12-E14 WeakPolarHBondContact CD1-OE2 3.39Å; L12-E14 HydrophobicContact CD2-CB 4.39Å; L12-E14 HydrophobicContact CG-CB 4.33Å; L12-E14 WeakPolarHBondContact CG-OE2 3.44Å; L12-E14 PolarHBondContact O-N 3.36Å; E14-L18 WeakPolarHBondContact O-CG 3.32Å; E14-Q131 PolarHBondContact OE1-NE2 3.49Å; E14-Q131 PolarHBondContact OE2-NE2 2.89Å; E14-V160 HydrophobicContact CB-CG1 4.38Å; E14-N163 HydrophobicContact CB-CB 4.13Å; E14-N163 HydrophobicContact CG-CB 4.26Å; E14-N163 WeakPolarHBondContact CG-O 3.42Å; E14-I164 HydrophobicContact CB-CG1 4.11Å; E14-I164 HydrophobicContact CG-CG1 3.84Å |
| 15 | R | 97.7 | Very high | 96.7 | Very high | 13 Ų | 13 | 37 Ų | 37 | 5% | 0.049 | 19% | 0.186 | C | C | . | . | H | α-helix | trans | -75.2 | -50.9 | 176.1 | 171.3 | 61 | -169.4 | 98.4 | -2.2 | 112.1 | S9 L12 K13 Q17 L18 Q78 I124 V160 | S9-R15 WeakPolarHBondContact O-CB 3.34Å; S9-R15 VanDerWaalsContact O-CG 3.29Å; S9-R15 WeakPolarHBondContact O-CG 3.35Å; L12-R15 HydrophobicContact CB-CB 4.16Å; L12-R15 WeakPolarHBondContact O-CB 3.37Å; L12-R15 PolarHBondContact O-N 3.01Å; L12-R15 VanDerWaalsContact O-N 3.08Å; K13-R15 PolarHBondContact O-N 2.94Å; R15-Q17 VanDerWaalsContact C-N 3.32Å; R15-L18 WeakPolarHBondContact O-CB 3.43Å; R15-L18 PolarHBondContact O-N 3.41Å; R15-Q78 VanDerWaalsContact NH2-CD 3.32Å; R15-Q78 VanDerWaalsContact NH2-CG 3.29Å; R15-I124 HydrophobicContact CB-CG2 4.34Å; R15-V160 HydrophobicContact CB-CG1 4.21Å; R15-V160 HydrophobicContact CB-CG2 4.16Å; R15-V160 HydrophobicContact CG-CG2 4.43Å |
| 16 | I | 97.2 | Very high | 96.6 | Very high | 0 Ų | 0 | 40 Ų | 40 | 0% | 0 | 20% | 0.201 | C | C | . | . | H | α-helix | trans | -66.7 | -37.4 | -177.8 | -172 | 174.2 | 0 | 0 | 0 | 111.1 | Y4 N10 L12 K13 L18 S19 N20 A23 W65 M67 | Y4-I16 HydrophobicContact CD1-CD1 3.76Å; Y4-I16 HydrophobicContact CE1-CD1 3.81Å; N10-I16 HydrophobicContact CB-CB 4.14Å; N10-I16 HydrophobicContact CB-CD1 4.47Å; N10-I16 HydrophobicContact CB-CG1 4.47Å; L12-I16 PolarHBondContact O-N 2.89Å; K13-I16 VanDerWaalsContact O-CG2 3.31Å; K13-I16 WeakPolarHBondContact O-CG2 3.25Å; K13-I16 PolarHBondContact O-N 3.34Å; I16-L18 VanDerWaalsContact C-N 3.26Å; I16-L18 PolarHBondContact O-N 2.81Å; I16-S19 PolarHBondContact O-N 2.84Å; I16-N20 HydrophobicContact CG1-CB 4.38Å; I16-N20 WeakPolarHBondContact O-CB 3.29Å; I16-N20 PolarHBondContact O-N 2.93Å; I16-A23 HydrophobicContact CD1-CB 3.91Å; I16-A23 HydrophobicContact CG1-CB 4.15Å; I16-A23 HydrophobicContact CG2-CB 4.36Å; I16-W65 HydrophobicContact CD1-CB 4.15Å; I16-W65 HydrophobicContact CD1-CD2 3.77Å; I16-W65 HydrophobicContact CD1-CE3 4.44Å; I16-W65 HydrophobicContact CD1-CG 3.58Å; I16-W65 HydrophobicContact CG2-CD2 4.2Å; I16-W65 HydrophobicContact CG2-CE3 4.24Å; I16-W65 HydrophobicContact CG2-CH2 3.92Å; I16-W65 HydrophobicContact CG2-CZ2 3.83Å; I16-W65 HydrophobicContact CG2-CZ3 4.1Å; I16-M67 HydrophobicContact CD1-SD 4.16Å |
| 17 | Q | 96.1 | Very high | 96.5 | Very high | 57 Ų | 57 | 40.5 Ų | 40.5 | 27% | 0.266 | 21% | 0.207 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -75.8 | -7.1 | -178.9 | -65.9 | -171.5 | -21.2 | 0 | 0 | 114.2 | K13 R15 S19 K21 A23 | K13-Q17 HydrophobicContact CG-CG 4.13Å; K13-Q17 VanDerWaalsContact O-CB 3.29Å; K13-Q17 WeakPolarHBondContact O-CB 3.32Å; K13-Q17 WeakPolarHBondContact O-CG 3.42Å; K13-Q17 PolarHBondContact O-N 3Å; R15-Q17 VanDerWaalsContact C-N 3.32Å; Q17-S19 VanDerWaalsContact C-N 3.26Å; Q17-S19 PolarHBondContact O-N 3Å; Q17-K21 WeakPolarHBondContact O-CG 3.31Å; Q17-A23 HydrophobicContact CG-CB 4.49Å; Q17-A23 PolarHBondContact NE2-O 2.85Å |
| 18 | L | 94.6 | Very high | 96.5 | Very high | 52 Ų | 52 | 40.8 Ų | 40.8 | 27% | 0.272 | 21% | 0.208 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -55.8 | -43.9 | 168.9 | -73.2 | -172.9 | 0 | 0 | 0 | 111.5 | E14 R15 I16 L156 N159 V160 N163 | E14-L18 WeakPolarHBondContact O-CG 3.32Å; R15-L18 WeakPolarHBondContact O-CB 3.43Å; R15-L18 PolarHBondContact O-N 3.41Å; I16-L18 VanDerWaalsContact C-N 3.26Å; I16-L18 PolarHBondContact O-N 2.81Å; L18-L156 HydrophobicContact CD1-CD1 4.11Å; L18-N159 HydrophobicContact CD1-CB 4.5Å; L18-V160 HydrophobicContact CD1-CG2 3.74Å; L18-N163 VanDerWaalsContact CD2-ND2 3.3Å; L18-N163 WeakPolarHBondContact CD2-ND2 3.37Å |
| 19 | S | 92.5 | Very high | 96.5 | Very high | 66 Ų | 66 | 40.4 Ų | 40.4 | 46% | 0.462 | 21% | 0.205 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -111.9 | -18.7 | -178 | -56.7 | 0 | 0 | 0 | 0 | 112.8 | I16 Q17 | I16-S19 PolarHBondContact O-N 2.84Å; Q17-S19 VanDerWaalsContact C-N 3.26Å; Q17-S19 PolarHBondContact O-N 3Å |
| 20 | N | 93.8 | Very high | 96.5 | Very high | 1 Ų | 1 | 40.8 Ų | 40.8 | 1% | 0.005 | 21% | 0.207 | C | C | . | . | trans | -130.6 | 69.9 | -175.3 | -56.9 | -77.5 | 0 | 0 | 0 | 111.2 | I16 S22 A23 M67 T74 Q78 | I16-N20 HydrophobicContact CG1-CB 4.38Å; I16-N20 WeakPolarHBondContact O-CB 3.29Å; I16-N20 PolarHBondContact O-N 2.93Å; N20-S22 PolarHBondContact O-N 2.99Å; N20-S22 VanDerWaalsContact O-N 3.09Å; N20-A23 HydrophobicContact CB-CB 4.47Å; N20-A23 VanDerWaalsContact O-CB 3.3Å; N20-A23 WeakPolarHBondContact O-CB 3.41Å; N20-A23 PolarHBondContact O-N 3.5Å; N20-M67 HydrophobicContact CB-CE 3.6Å; N20-T74 PolarHBondContact OD1-OG1 3.01Å; N20-Q78 PolarHBondContact ND2-OE1 2.59Å | ||
| 21 | K | 91.3 | Very high | 96.5 | Very high | 176 Ų | 176 | 40.7 Ų | 40.7 | 77% | 0.765 | 21% | 0.206 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -57.7 | -26.4 | -172.7 | -64 | -175.1 | -178.5 | -178.1 | 0 | 114.8 | Q17 A23 | Q17-K21 WeakPolarHBondContact O-CG 3.31Å; K21-A23 VanDerWaalsContact C-N 3.33Å |
| 22 | S | 90.7 | Very high | 96.5 | Very high | 62 Ų | 62 | 44.8 Ų | 44.8 | 43% | 0.434 | 23% | 0.225 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -80.7 | -8.2 | -179.3 | 61.3 | 0 | 0 | 0 | 0 | 113.8 | N20 Q24 D71 | N20-S22 PolarHBondContact O-N 2.99Å; N20-S22 VanDerWaalsContact O-N 3.09Å; S22-Q24 PolarHBondContact O-N 2.87Å; S22-D71 PolarHBondContact OG-OD2 2.8Å |
| 23 | A | 96.9 | Very high | 96.5 | Very high | 4 Ų | 4 | 48.8 Ų | 48.8 | 3% | 0.033 | 25% | 0.247 | C | C | . | . | trans | -60.3 | 122.3 | -174.7 | 0 | 0 | 0 | 0 | 0 | 110.9 | I16 Q17 N20 K21 W65 M67 | I16-A23 HydrophobicContact CD1-CB 3.91Å; I16-A23 HydrophobicContact CG1-CB 4.15Å; I16-A23 HydrophobicContact CG2-CB 4.36Å; Q17-A23 HydrophobicContact CG-CB 4.49Å; Q17-A23 PolarHBondContact NE2-O 2.85Å; N20-A23 HydrophobicContact CB-CB 4.47Å; N20-A23 VanDerWaalsContact O-CB 3.3Å; N20-A23 WeakPolarHBondContact O-CB 3.41Å; N20-A23 PolarHBondContact O-N 3.5Å; K21-A23 VanDerWaalsContact C-N 3.33Å; A23-W65 HydrophobicContact CB-CE3 4.05Å; A23-M67 HydrophobicContact CB-CG 4.1Å; A23-M67 HydrophobicContact CB-SD 4.46Å | ||
| 24 | Q | 97.7 | Very high | 96.5 | Very high | 107 Ų | 107 | 47.2 Ų | 47.2 | 50% | 0.5 | 24% | 0.239 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -107.2 | 124.1 | -178.9 | -179.1 | -176.4 | -2.7 | 0 | 0 | 109.8 | S22 I26 W65 K66 | S22-Q24 PolarHBondContact O-N 2.87Å; Q24-I26 PolarHBondContact O-N 2.87Å; Q24-W65 CarbonylContact O-C 3.56Å; Q24-W65 WeakPolarHBondContact O-CA 3.24Å; Q24-K66 HydrophobicContact CB-CB 4.44Å; Q24-K66 PolarHBondContact N-O 3.48Å; Q24-K66 PolarHBondContact O-N 2.81Å |
| 25 | F | 98 | Very high | 96.5 | Very high | 87 Ų | 87 | 47.5 Ų | 47.5 | 38% | 0.382 | 24% | 0.243 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -66 | 130.9 | 173.6 | -179.3 | -109.1 | 0 | 0 | 0 | 110.5 | G27 I28 T63 W65 | F25-G27 WeakPolarHBondContact CE2-O 3.43Å; F25-I28 HydrophobicContact CE2-CD1 4.12Å; F25-I28 HydrophobicContact CZ-CD1 3.87Å; F25-T63 HydrophobicContact CD2-CG2 4.28Å; F25-T63 HydrophobicContact CE2-CG2 3.65Å; F25-W65 HydrophobicContact CB-CE3 4.12Å; F25-W65 HydrophobicContact CB-CH2 4.2Å; F25-W65 HydrophobicContact CB-CZ3 3.7Å; F25-W65 HydrophobicContact CD2-CH2 4.28Å; F25-W65 HydrophobicContact CD2-CZ2 4.44Å; F25-W65 HydrophobicContact CD2-CZ3 4.45Å |
| 26 | I | 97.3 | Very high | 96.6 | Very high | 61 Ų | 61 | 48.4 Ų | 48.4 | 31% | 0.313 | 25% | 0.248 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -105.4 | -41.7 | 178.4 | -62.4 | -60.1 | 0 | 0 | 0 | 111.3 | Y3 Q24 I64 K66 L94 | Y3-I26 HydrophobicContact CD1-CG1 4.26Å; Y3-I26 HydrophobicContact CE1-CD1 4.41Å; Y3-I26 HydrophobicContact CE1-CG1 4.05Å; Q24-I26 PolarHBondContact O-N 2.87Å; I26-I64 HydrophobicContact CB-CB 4.3Å; I26-I64 HydrophobicContact CB-CG2 4.05Å; I26-I64 WeakPolarHBondContact CB-O 3.46Å; I26-I64 HydrophobicContact CG1-CG2 4.41Å; I26-I64 HydrophobicContact CG2-CG2 4.33Å; I26-I64 PolarHBondContact N-O 3.2Å; I26-K66 HydrophobicContact CD1-CB 3.57Å; I26-K66 HydrophobicContact CD1-CD 4.04Å; I26-K66 HydrophobicContact CD1-CG 4.46Å; I26-K66 HydrophobicContact CG1-CB 3.6Å; I26-L94 HydrophobicContact CG2-CD2 4.46Å |
| 27 | G | 97.4 | Very high | 96.6 | Very high | 11 Ų | 11 | 49.5 Ų | 49.5 | 11% | 0.113 | 26% | 0.256 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 161.6 | -172.7 | -177.7 | 0 | 0 | 0 | 0 | 0 | 112.2 | F25 I64 | F25-G27 WeakPolarHBondContact CE2-O 3.43Å; G27-I64 PolarHBondContact O-N 3.09Å |
| 28 | I | 98.2 | Very high | 96.7 | Very high | 18 Ų | 18 | 48 Ų | 48 | 9% | 0.092 | 25% | 0.248 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -86.6 | 128.5 | 176.6 | -59.1 | -45.9 | 0 | 0 | 0 | 109.7 | F25 M61 G62 T63 F95 S132 L134 | F25-I28 HydrophobicContact CE2-CD1 4.12Å; F25-I28 HydrophobicContact CZ-CD1 3.87Å; I28-M61 HydrophobicContact CG2-CE 3.59Å; I28-G62 CarbonylContact C-O 3.53Å; I28-G62 WeakPolarHBondContact CA-O 3.32Å; I28-T63 HydrophobicContact CD1-CG2 4.08Å; I28-F95 HydrophobicContact CB-CB 3.86Å; I28-F95 HydrophobicContact CG2-CB 3.8Å; I28-F95 HydrophobicContact CG2-CG 4.22Å; I28-F95 WeakPolarHBondContact O-CB 3.39Å; I28-F95 PolarHBondContact O-N 3.08Å; I28-S132 WeakPolarHBondContact CD1-O 3.26Å; I28-L134 HydrophobicContact CD1-CD1 3.4Å; I28-L134 VanDerWaalsContact CD1-CD1 3.4Å; I28-L134 HydrophobicContact CD1-CG 4.33Å; I28-L134 HydrophobicContact CG1-CD1 4.24Å; I28-L134 HydrophobicContact CG2-CG 4.42Å |
| 29 | G | 98.3 | Very high | 96.9 | Very high | 0 Ų | 0 | 45.7 Ų | 45.7 | 0% | 0 | 24% | 0.237 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -101.6 | 148.7 | 174.8 | 0 | 0 | 0 | 0 | 0 | 111.6 | M61 G62 V92 H93 | G29-M61 WeakPolarHBondContact O-CA 3.29Å; G29-G62 PolarHBondContact N-O 2.99Å; G29-G62 PolarHBondContact O-N 3.05Å; G29-V92 VanDerWaalsContact CA-CG1 3.5Å; G29-H93 CarbonylContact C-O 3.5Å; G29-H93 VanDerWaalsContact CA-O 3.26Å; G29-H93 WeakPolarHBondContact CA-O 3.39Å |
| 30 | V | 98.4 | Very high | 97.1 | Very high | 13 Ų | 13 | 43.5 Ų | 43.5 | 8% | 0.079 | 23% | 0.225 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 119.7 | 170.8 | -173 | 0 | 0 | 0 | 0 | 108.5 | Y59 M61 H93 F95 | V30-Y59 HydrophobicContact CG1-CD2 4.1Å; V30-Y59 HydrophobicContact CG1-CG 4.2Å; V30-M61 HydrophobicContact CG2-CE 4.07Å; V30-M61 HydrophobicContact CG2-CG 4.41Å; V30-H93 HydrophobicContact CB-CB 4.45Å; V30-H93 PolarHBondContact N-O 2.78Å; V30-H93 PolarHBondContact O-N 2.89Å; V30-F95 HydrophobicContact CG2-CB 4.09Å; V30-F95 HydrophobicContact CG2-CD2 3.8Å; V30-F95 HydrophobicContact CG2-CG 4.42Å |
| 31 | L | 98.4 | Very high | 97.2 | Very high | 2 Ų | 2 | 48.9 Ų | 48.9 | 1% | 0.01 | 25% | 0.253 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -100.1 | 109.9 | 171.9 | 176.7 | 66.9 | 0 | 0 | 0 | 108.4 | F5 Y34 I52 Y59 V60 I90 P91 V92 | F5-L31 HydrophobicContact CE1-CB 3.94Å; F5-L31 HydrophobicContact CE1-CD2 4.44Å; F5-L31 HydrophobicContact CZ-CB 4.26Å; L31-Y34 HydrophobicContact CD1-CD2 3.86Å; L31-Y34 HydrophobicContact CD1-CE2 3.99Å; L31-Y34 HydrophobicContact CD2-CD1 4.11Å; L31-Y34 HydrophobicContact CD2-CD2 3.59Å; L31-Y34 HydrophobicContact CD2-CE2 4.15Å; L31-Y34 HydrophobicContact CD2-CG 3.58Å; L31-Y34 HydrophobicContact CG-CD2 3.51Å; L31-Y34 HydrophobicContact CG-CE2 4.13Å; L31-Y34 HydrophobicContact CG-CG 3.94Å; L31-I52 HydrophobicContact CD2-CD1 3.42Å; L31-I52 VanDerWaalsContact CD2-CD1 3.42Å; L31-Y59 CarbonylContact O-C 3.03Å; L31-Y59 VanDerWaalsContact O-CA 3.22Å; L31-Y59 WeakPolarHBondContact O-CA 3.33Å; L31-Y59 WeakPolarHBondContact O-CB 3.34Å; L31-V60 HydrophobicContact CB-CB 4.47Å; L31-V60 PolarHBondContact N-O 2.98Å; L31-V60 PolarHBondContact O-N 3.36Å; L31-I90 HydrophobicContact CD1-CB 4.16Å; L31-I90 HydrophobicContact CD1-CD1 4.09Å; L31-I90 HydrophobicContact CD2-CD1 3.77Å; L31-I90 HydrophobicContact CG-CD1 4.46Å; L31-P91 WeakPolarHBondContact CD1-O 3.45Å; L31-V92 HydrophobicContact CD1-CG2 4.45Å |
| 32 | E | 97.5 | Very high | 97.5 | Very high | 88 Ų | 88 | 40.9 Ų | 40.9 | 41% | 0.411 | 22% | 0.219 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -80.4 | 151.4 | -179.9 | -58.4 | -68.5 | 174.6 | 0 | 0 | 111.6 | Y34 | E32-Y34 VanDerWaalsContact C-N 3.32Å; E32-Y34 VanDerWaalsContact O-CD2 3.26Å; E32-Y34 WeakPolarHBondContact O-CD2 3.34Å; E32-Y34 PolarHBondContact O-N 2.87Å |
| 33 | D | 98.2 | Very high | 97.7 | Very high | 86 Ų | 86 | 44.5 Ų | 44.5 | 46% | 0.46 | 23% | 0.234 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | 63.5 | 31 | -179.2 | -59.4 | -48.3 | 0 | 0 | 0 | 114.5 | P54 S55 P56 S57 E58 | D33-P54 WeakPolarHBondContact O-CA 3.36Å; D33-S55 CarbonylContact C-O 3.59Å; D33-S55 VanDerWaalsContact CA-O 3.24Å; D33-S55 WeakPolarHBondContact CA-O 3.36Å; D33-S55 CarbonylContact O-C 3.5Å; D33-S55 PolarHBondContact O-N 3.16Å; D33-P56 WeakPolarHBondContact OD1-CA 3.48Å; D33-S57 PolarHBondContact OD1-N 3.07Å; D33-E58 WeakPolarHBondContact CA-O 3.43Å; D33-E58 PolarHBondContact N-O 3.21Å |
| 34 | Y | 98.7 | Very high | 97.7 | Very high | 58 Ų | 58 | 49.1 Ų | 49.1 | 23% | 0.227 | 26% | 0.258 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -135 | 152.7 | 173.7 | -74 | -100.9 | 0 | 0 | 0 | 111.5 | L31 E32 I52 K53 P54 S55 E58 Y59 | L31-Y34 HydrophobicContact CD1-CD2 3.86Å; L31-Y34 HydrophobicContact CD1-CE2 3.99Å; L31-Y34 HydrophobicContact CD2-CD1 4.11Å; L31-Y34 HydrophobicContact CD2-CD2 3.59Å; L31-Y34 HydrophobicContact CD2-CE2 4.15Å; L31-Y34 HydrophobicContact CD2-CG 3.58Å; L31-Y34 HydrophobicContact CG-CD2 3.51Å; L31-Y34 HydrophobicContact CG-CE2 4.13Å; L31-Y34 HydrophobicContact CG-CG 3.94Å; E32-Y34 VanDerWaalsContact C-N 3.32Å; E32-Y34 VanDerWaalsContact O-CD2 3.26Å; E32-Y34 WeakPolarHBondContact O-CD2 3.34Å; E32-Y34 PolarHBondContact O-N 2.87Å; Y34-I52 HydrophobicContact CD1-CB 3.9Å; Y34-I52 HydrophobicContact CD1-CD1 3.9Å; Y34-I52 HydrophobicContact CD1-CG1 4.05Å; Y34-I52 HydrophobicContact CE1-CD1 4.11Å; Y34-I52 HydrophobicContact CE1-CG1 4.43Å; Y34-K53 CarbonylContact C-O 3.6Å; Y34-K53 VanDerWaalsContact CA-O 3.25Å; Y34-K53 WeakPolarHBondContact CA-O 3.43Å; Y34-P54 HydrophobicContact CE1-CG 4.2Å; Y34-S55 PolarHBondContact N-O 3.1Å; Y34-E58 PolarHBondContact N-O 3.01Å; Y34-E58 CarbonylContact O-C 3.52Å; Y34-E58 VanDerWaalsContact O-C 3.27Å; Y34-Y59 CarbonylContact O-C 3.48Å; Y34-Y59 VanDerWaalsContact O-C 3.23Å; Y34-Y59 VanDerWaalsContact O-CA 3.24Å; Y34-Y59 WeakPolarHBondContact O-CA 3.45Å; Y34-Y59 PolarHBondContact O-N 3.03Å; Y34-Y59 VanDerWaalsContact O-N 3.13Å |
| 35 | V | 98.3 | Very high | 97.7 | Very high | 36 Ų | 36 | 44.6 Ų | 44.6 | 22% | 0.218 | 24% | 0.236 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -118.6 | 141.9 | 171.5 | 67.9 | 0 | 0 | 0 | 0 | 111 | I52 K53 E58 | V35-I52 WeakPolarHBondContact O-CA 3.3Å; V35-K53 HydrophobicContact CG1-CB 4.17Å; V35-K53 PolarHBondContact N-O 3.48Å; V35-K53 PolarHBondContact O-N 2.87Å; V35-E58 HydrophobicContact CB-CB 4.42Å; V35-E58 VanDerWaalsContact CG2-OE1 3.29Å; V35-E58 WeakPolarHBondContact CG2-OE1 3.31Å |
| 36 | L | 98.6 | Very high | 97.7 | Very high | 31 Ų | 31 | 43.6 Ų | 43.6 | 16% | 0.162 | 23% | 0.232 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -70.9 | 130.4 | 171.4 | -178.4 | 66.9 | 0 | 0 | 0 | 109.2 | F7 F38 A50 V60 L142 I145 | F7-L36 HydrophobicContact CD2-CD1 3.7Å; F7-L36 HydrophobicContact CE2-CD1 4.33Å; L36-F38 HydrophobicContact CD2-CE2 4.12Å; L36-F38 HydrophobicContact CD2-CZ 4.14Å; L36-F38 HydrophobicContact CG-CE2 4.09Å; L36-F38 HydrophobicContact CG-CZ 4.37Å; L36-A50 HydrophobicContact CD1-CB 4.01Å; L36-V60 HydrophobicContact CB-CG2 4.22Å; L36-L142 HydrophobicContact CD2-CD2 3.67Å; L36-I145 HydrophobicContact CD2-CD1 4.46Å |
| 37 | S | 98.2 | Very high | 97.7 | Very high | 24 Ų | 24 | 40.7 Ų | 40.7 | 17% | 0.168 | 22% | 0.217 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -135.4 | 164.6 | 179.3 | -76 | 0 | 0 | 0 | 0 | 110.4 | A50 T51 | S37-A50 CarbonylContact O-C 3.45Å; S37-A50 WeakPolarHBondContact O-CA 3.31Å; S37-T51 PolarHBondContact N-O 2.82Å; S37-T51 PolarHBondContact O-N 2.8Å; S37-T51 VanDerWaalsContact O-O 3.06Å |
| 38 | F | 98.5 | Very high | 97.8 | Very high | 25 Ų | 25 | 40.2 Ų | 40.2 | 11% | 0.11 | 21% | 0.212 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -126.6 | 138 | 174.8 | -64.1 | -96.5 | 0 | 0 | 0 | 109.9 | L36 A48 T49 A50 G115 P117 Y121 I125 I145 | L36-F38 HydrophobicContact CD2-CE2 4.12Å; L36-F38 HydrophobicContact CD2-CZ 4.14Å; L36-F38 HydrophobicContact CG-CE2 4.09Å; L36-F38 HydrophobicContact CG-CZ 4.37Å; F38-A48 HydrophobicContact CB-CB 4.03Å; F38-T49 WeakPolarHBondContact CA-O 3.33Å; F38-A50 HydrophobicContact CD1-CB 4.35Å; F38-A50 HydrophobicContact CE1-CB 3.95Å; F38-A50 HydrophobicContact CZ-CB 4.44Å; F38-G115 VanDerWaalsContact CB-O 3.26Å; F38-G115 WeakPolarHBondContact CB-O 3.37Å; F38-G115 PolarHBondContact O-N 2.87Å; F38-P117 HydrophobicContact CD1-CB 3.81Å; F38-P117 HydrophobicContact CD1-CG 3.84Å; F38-P117 HydrophobicContact CE1-CB 4.04Å; F38-P117 HydrophobicContact CE1-CG 3.99Å; F38-P117 HydrophobicContact CG-CG 4.2Å; F38-Y121 HydrophobicContact CD1-CE1 4.23Å; F38-Y121 HydrophobicContact CE1-CD1 4.28Å; F38-Y121 AromaticContact CE1-CE1 3.88Å; F38-Y121 HydrophobicContact CE1-CE1 3.88Å; F38-I125 HydrophobicContact CE1-CD1 3.91Å; F38-I125 HydrophobicContact CZ-CD1 4.24Å; F38-I145 HydrophobicContact CD2-CG2 4.39Å; F38-I145 HydrophobicContact CE2-CD1 3.63Å; F38-I145 HydrophobicContact CE2-CG1 4.38Å; F38-I145 HydrophobicContact CE2-CG2 4.05Å; F38-I145 HydrophobicContact CZ-CD1 3.82Å; F38-I145 HydrophobicContact CZ-CG2 4.42Å |
| 39 | G | 98.1 | Very high | 97.8 | Very high | 3 Ų | 3 | 39.6 Ų | 39.6 | 3% | 0.031 | 21% | 0.209 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -159.4 | 176.6 | 179.9 | 0 | 0 | 0 | 0 | 0 | 113.8 | A48 T49 L109 E113 | G39-A48 WeakPolarHBondContact O-CA 3.35Å; G39-T49 PolarHBondContact N-O 2.76Å; G39-T49 VanDerWaalsContact N-O 3.13Å; G39-T49 PolarHBondContact O-N 2.91Å; G39-L109 VanDerWaalsContact O-CD1 3.25Å; G39-L109 WeakPolarHBondContact O-CD1 3.37Å; G39-E113 CarbonylContact C-O 3.53Å; G39-E113 WeakPolarHBondContact CA-O 3.44Å |
| 40 | G | 96.6 | Very high | 97.8 | Very high | 21 Ų | 21 | 39.7 Ų | 39.7 | 22% | 0.216 | 21% | 0.209 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | 61 | -163.2 | -176.3 | 0 | 0 | 0 | 0 | 0 | 113.5 | A48 E113 | G40-A48 WeakPolarHBondContact O-CA 3.48Å; G40-E113 PolarHBondContact N-O 3.43Å |
| 41 | I | 96.4 | Very high | 97.8 | Very high | 113 Ų | 113 | 39.4 Ų | 39.4 | 58% | 0.579 | 21% | 0.208 | S | C | * | . | E | Extended strand (participates in β ladder) | trans | -142.5 | 126.8 | 176.5 | -174.8 | 63.2 | 0 | 0 | 0 | 109.3 | ||
| 42 | S | 96.9 | Very high | 97.8 | Very high | 9 Ų | 9 | 39.4 Ų | 39.4 | 6% | 0.063 | 21% | 0.208 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -101.7 | 128.1 | 175.3 | 175.7 | 0 | 0 | 0 | 0 | 110.6 | N44 W45 F46 G47 | S42-N44 PolarHBondContact O-N 2.84Å; S42-N44 PolarHBondContact OG-N 2.88Å; S42-W45 PolarHBondContact OG-N 3.01Å; S42-F46 VanDerWaalsContact O-CA 3.28Å; S42-F46 WeakPolarHBondContact O-CA 3.3Å; S42-F46 PolarHBondContact O-N 2.86Å; S42-G47 PolarHBondContact N-O 2.9Å |
| 43 | N | 95.6 | Very high | 97.8 | Very high | 138 Ų | 138 | 39.4 Ų | 39.4 | 74% | 0.738 | 21% | 0.206 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -69.3 | -21.6 | 173.2 | -68.4 | -26.2 | 0 | 0 | 0 | 113 | F46 | N43-F46 VanDerWaalsContact O-CZ 3.31Å; N43-F46 WeakPolarHBondContact O-CZ 3.26Å |
| 44 | N | 96.5 | Very high | 97.8 | Very high | 100 Ų | 100 | 40.3 Ų | 40.3 | 54% | 0.535 | 22% | 0.217 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -86.9 | -33.8 | 179.1 | -70.7 | -39.6 | 0 | 0 | 0 | 111.9 | S42 C154 L156 | S42-N44 PolarHBondContact O-N 2.84Å; S42-N44 PolarHBondContact OG-N 2.88Å; N44-C154 PolarHBondContact O-SG 2.79Å; N44-L156 HydrophobicContact CB-CB 4.41Å; N44-L156 HydrophobicContact CB-CD2 3.87Å |
| 45 | W | 97.8 | Very high | 97.8 | Very high | 12 Ų | 12 | 38.8 Ų | 38.8 | 5% | 0.045 | 22% | 0.215 | C | C | . | . | T | Hydrogen-bonded Turn | trans | -98.2 | -13.6 | 179.4 | -67.6 | 118.7 | 0 | 0 | 0 | 113.9 | S42 G47 S118 Y121 I124 L156 | S42-W45 PolarHBondContact OG-N 3.01Å; W45-G47 VanDerWaalsContact C-N 3.26Å; W45-G47 PolarHBondContact O-N 3.21Å; W45-S118 WeakPolarHBondContact O-CB 3.47Å; W45-S118 PolarHBondContact O-OG 2.89Å; W45-Y121 HydrophobicContact CB-CD2 4.27Å; W45-Y121 HydrophobicContact CB-CG 4.35Å; W45-Y121 AromaticContact CD1-CD2 3.69Å; W45-Y121 AromaticContact CD1-CE2 3.82Å; W45-Y121 AromaticContact CD2-CD2 3.35Å; W45-Y121 HydrophobicContact CD2-CD2 3.35Å; W45-Y121 HydrophobicContact CD2-CE2 4.14Å; W45-Y121 HydrophobicContact CD2-CG 4.1Å; W45-Y121 AromaticContact CE2-CD2 3.41Å; W45-Y121 VanDerWaalsContact CE2-CD2 3.41Å; W45-Y121 AromaticContact CE2-CE2 3.79Å; W45-Y121 AromaticContact CE3-CD2 3.83Å; W45-Y121 HydrophobicContact CE3-CD2 3.83Å; W45-Y121 HydrophobicContact CE3-CG 4.35Å; W45-Y121 AromaticContact CG-CD2 3.54Å; W45-Y121 HydrophobicContact CG-CD2 3.54Å; W45-Y121 HydrophobicContact CG-CE2 4.15Å; W45-Y121 HydrophobicContact CG-CG 4.1Å; W45-Y121 HydrophobicContact CH2-CD2 4.38Å; W45-Y121 AromaticContact CZ2-CD2 3.95Å; W45-Y121 HydrophobicContact CZ2-CD2 3.95Å; W45-Y121 HydrophobicContact CZ2-CE2 4.31Å; W45-Y121 HydrophobicContact CZ3-CD2 4.31Å; W45-Y121 AromaticContact NE1-CD2 3.62Å; W45-Y121 AromaticContact NE1-CE2 3.59Å; W45-I124 HydrophobicContact CH2-CB 4.25Å; W45-I124 HydrophobicContact CH2-CG1 3.9Å; W45-I124 HydrophobicContact CH2-CG2 4.28Å; W45-I124 HydrophobicContact CZ3-CG1 4Å; W45-L156 HydrophobicContact CD2-CD2 4.03Å; W45-L156 VanDerWaalsContact CE2-CD2 3.42Å; W45-L156 HydrophobicContact CH2-CD2 4.08Å; W45-L156 HydrophobicContact CH2-CG 3.96Å; W45-L156 HydrophobicContact CZ2-CD2 3.47Å; W45-L156 VanDerWaalsContact CZ2-CD2 3.47Å; W45-L156 HydrophobicContact CZ2-CG 3.85Å; W45-L156 HydrophobicContact CZ3-CG 4.43Å |
| 46 | F | 97.9 | Very high | 97.8 | Very high | 67 Ų | 67 | 42.1 Ų | 42.1 | 29% | 0.294 | 24% | 0.237 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 56.8 | 36.8 | -179 | -54.6 | -87.1 | 0 | 0 | 0 | 113.7 | S42 N43 N148 Y150 K153 C154 | S42-F46 VanDerWaalsContact O-CA 3.28Å; S42-F46 WeakPolarHBondContact O-CA 3.3Å; S42-F46 PolarHBondContact O-N 2.86Å; N43-F46 VanDerWaalsContact O-CZ 3.31Å; N43-F46 WeakPolarHBondContact O-CZ 3.26Å; F46-N148 PolarHBondContact O-ND2 3.08Å; F46-Y150 HydrophobicContact CB-CD1 3.39Å; F46-Y150 HydrophobicContact CB-CD2 3.94Å; F46-Y150 HydrophobicContact CB-CE1 3.41Å; F46-Y150 VanDerWaalsContact CB-CE1 3.41Å; F46-Y150 HydrophobicContact CB-CE2 3.94Å; F46-Y150 HydrophobicContact CB-CG 3.67Å; F46-Y150 AromaticContact CD1-CE1 3.96Å; F46-Y150 HydrophobicContact CD1-CE1 3.96Å; F46-Y150 AromaticContact CD1-CE2 3.91Å; F46-Y150 HydrophobicContact CD1-CE2 3.91Å; F46-Y150 AromaticContact CD1-CZ 3.49Å; F46-Y150 VanDerWaalsContact CD1-CZ 3.49Å; F46-Y150 WeakPolarHBondContact CD1-OH 3.45Å; F46-Y150 HydrophobicContact CD2-CD1 4.3Å; F46-Y150 AromaticContact CD2-CE1 3.6Å; F46-Y150 HydrophobicContact CD2-CE1 3.6Å; F46-Y150 AromaticContact CD2-CZ 3.97Å; F46-Y150 HydrophobicContact CE2-CE1 4.37Å; F46-Y150 AromaticContact CG-CD1 3.92Å; F46-Y150 HydrophobicContact CG-CD1 3.92Å; F46-Y150 AromaticContact CG-CE1 3.37Å; F46-Y150 HydrophobicContact CG-CE1 3.37Å; F46-Y150 HydrophobicContact CG-CE2 4.04Å; F46-Y150 HydrophobicContact CG-CG 4.47Å; F46-Y150 AromaticContact CG-CZ 3.42Å; F46-Y150 VanDerWaalsContact CG-CZ 3.42Å; F46-K153 WeakPolarHBondContact CE2-O 3.43Å; F46-C154 HydrophobicContact CD2-CB 4.1Å; F46-C154 HydrophobicContact CE2-CB 4.16Å |
| 47 | G | 98.2 | Very high | 97.7 | Very high | 0 Ų | 0 | 46 Ų | 46 | 0% | 0 | 27% | 0.267 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -173.4 | -178.9 | 179.3 | 0 | 0 | 0 | 0 | 0 | 111.3 | S42 W45 N148 | S42-G47 PolarHBondContact N-O 2.9Å; W45-G47 VanDerWaalsContact C-N 3.26Å; W45-G47 PolarHBondContact O-N 3.21Å; G47-N148 VanDerWaalsContact CA-ND2 3.35Å; G47-N148 WeakPolarHBondContact CA-ND2 3.4Å |
| 48 | A | 98.5 | Very high | 97.7 | Very high | 1 Ų | 1 | 49 Ų | 49 | 1% | 0.008 | 28% | 0.278 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -65.7 | 153 | 174.3 | 0 | 0 | 0 | 0 | 0 | 111.5 | F38 G39 G40 G115 D116 P117 | F38-A48 HydrophobicContact CB-CB 4.03Å; G39-A48 WeakPolarHBondContact O-CA 3.35Å; G40-A48 WeakPolarHBondContact O-CA 3.48Å; A48-G115 WeakPolarHBondContact CB-O 3.21Å; A48-D116 PolarHBondContact N-O 3.09Å; A48-P117 WeakPolarHBondContact O-CA 3.26Å |
| 49 | T | 98.5 | Very high | 97.7 | Very high | 5 Ų | 5 | 52.6 Ų | 52.6 | 3% | 0.031 | 29% | 0.292 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.4 | 158 | 179.7 | 55 | 0 | 0 | 0 | 0 | 111.5 | F38 G39 Y85 L109 Y121 | F38-T49 WeakPolarHBondContact CA-O 3.33Å; G39-T49 PolarHBondContact N-O 2.76Å; G39-T49 VanDerWaalsContact N-O 3.13Å; G39-T49 PolarHBondContact O-N 2.91Å; T49-Y85 WeakPolarHBondContact CB-OH 3.19Å; T49-Y85 PolarHBondContact OG1-OH 3.33Å; T49-L109 WeakPolarHBondContact O-CD1 3.33Å; T49-Y121 HydrophobicContact CG2-CE1 4.39Å; T49-Y121 HydrophobicContact CG2-CE2 4.43Å |
| 50 | A | 98.6 | Very high | 97.7 | Very high | 1 Ų | 1 | 52.4 Ų | 52.4 | 1% | 0.008 | 29% | 0.29 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -67.1 | 139.3 | -175.3 | 0 | 0 | 0 | 0 | 0 | 111.1 | F7 L36 S37 F38 Y85 Y121 | F7-A50 HydrophobicContact CD2-CB 4.07Å; F7-A50 HydrophobicContact CE2-CB 4.02Å; L36-A50 HydrophobicContact CD1-CB 4.01Å; S37-A50 CarbonylContact O-C 3.45Å; S37-A50 WeakPolarHBondContact O-CA 3.31Å; F38-A50 HydrophobicContact CD1-CB 4.35Å; F38-A50 HydrophobicContact CE1-CB 3.95Å; F38-A50 HydrophobicContact CZ-CB 4.44Å; A50-Y85 WeakPolarHBondContact O-CE1 3.4Å; A50-Y85 PolarHBondContact O-OH 3.44Å; A50-Y121 HydrophobicContact CB-CE1 4.22Å; A50-Y121 WeakPolarHBondContact CB-OH 3.37Å; A50-Y121 PolarHBondContact N-OH 3.24Å; A50-Y121 VanDerWaalsContact N-OH 3.08Å |
| 51 | T | 98.5 | Very high | 97.8 | Very high | 7 Ų | 7 | 51.6 Ų | 51.6 | 4% | 0.043 | 28% | 0.281 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -141.5 | 169.2 | 168.5 | -167.7 | 0 | 0 | 0 | 0 | 109.1 | S37 L109 | S37-T51 PolarHBondContact N-O 2.82Å; S37-T51 PolarHBondContact O-N 2.8Å; S37-T51 VanDerWaalsContact O-O 3.06Å; T51-L109 HydrophobicContact CG2-CB 4.32Å; T51-L109 HydrophobicContact CG2-CD1 4.07Å; T51-L109 HydrophobicContact CG2-CG 4.47Å; T51-L109 PolarHBondContact OG1-N 2.79Å |
| 52 | I | 98.5 | Very high | 97.9 | Very high | 2 Ų | 2 | 46.2 Ų | 46.2 | 1% | 0.01 | 25% | 0.253 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.9 | 146.7 | 172 | 53.6 | 173.8 | 0 | 0 | 0 | 109.8 | F7 L31 Y34 V35 V60 I90 I108 | F7-I52 HydrophobicContact CD1-CG2 3.91Å; F7-I52 HydrophobicContact CD2-CG2 4.01Å; F7-I52 HydrophobicContact CE1-CD1 4.07Å; F7-I52 HydrophobicContact CE1-CG1 4.1Å; F7-I52 HydrophobicContact CE1-CG2 3.71Å; F7-I52 HydrophobicContact CE2-CG2 3.86Å; F7-I52 HydrophobicContact CG-CG2 4.05Å; F7-I52 HydrophobicContact CZ-CB 4.37Å; F7-I52 HydrophobicContact CZ-CG1 4.07Å; F7-I52 HydrophobicContact CZ-CG2 3.7Å; L31-I52 HydrophobicContact CD2-CD1 3.42Å; L31-I52 VanDerWaalsContact CD2-CD1 3.42Å; Y34-I52 HydrophobicContact CD1-CB 3.9Å; Y34-I52 HydrophobicContact CD1-CD1 3.9Å; Y34-I52 HydrophobicContact CD1-CG1 4.05Å; Y34-I52 HydrophobicContact CE1-CD1 4.11Å; Y34-I52 HydrophobicContact CE1-CG1 4.43Å; V35-I52 WeakPolarHBondContact O-CA 3.3Å; I52-V60 HydrophobicContact CG2-CB 4.3Å; I52-V60 HydrophobicContact CG2-CG1 4.07Å; I52-V60 HydrophobicContact CG2-CG2 3.87Å; I52-I90 HydrophobicContact CD1-CD1 4.33Å; I52-I108 HydrophobicContact CD1-CD1 4.26Å; I52-I108 HydrophobicContact CD1-CG1 4.17Å; I52-I108 HydrophobicContact CG1-CD1 4.09Å; I52-I108 HydrophobicContact CG1-CG1 3.8Å |
| 53 | K | 97.6 | Very high | 98 | Very high | 88 Ų | 88 | 45.8 Ų | 45.8 | 38% | 0.383 | 25% | 0.25 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -129.2 | 143.8 | 173.8 | -65.6 | -178.8 | -178.4 | 175.7 | 0 | 109.1 | Y34 V35 S55 | Y34-K53 CarbonylContact C-O 3.6Å; Y34-K53 VanDerWaalsContact CA-O 3.25Å; Y34-K53 WeakPolarHBondContact CA-O 3.43Å; V35-K53 HydrophobicContact CG1-CB 4.17Å; V35-K53 PolarHBondContact N-O 3.48Å; V35-K53 PolarHBondContact O-N 2.87Å; K53-S55 PolarHBondContact O-N 3.46Å |
| 54 | P | 98 | Very high | 98.1 | Very high | 105 Ų | 105 | 39.2 Ų | 39.2 | 68% | 0.682 | 22% | 0.215 | S | C | * | . | E | Extended strand (participates in β ladder) | trans | -55.6 | 128.9 | 172.4 | -23.9 | 33.9 | 0 | 0 | 0 | 110.3 | D33 Y34 | D33-P54 WeakPolarHBondContact O-CA 3.36Å; Y34-P54 HydrophobicContact CE1-CG 4.2Å |
| 55 | S | 98.2 | Very high | 98.2 | Very high | 26 Ų | 26 | 34.7 Ų | 34.7 | 18% | 0.182 | 19% | 0.19 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -153.4 | 104.2 | 174.5 | -163.3 | 0 | 0 | 0 | 0 | 109.6 | D33 Y34 K53 E58 | D33-S55 CarbonylContact C-O 3.59Å; D33-S55 VanDerWaalsContact CA-O 3.24Å; D33-S55 WeakPolarHBondContact CA-O 3.36Å; D33-S55 CarbonylContact O-C 3.5Å; D33-S55 PolarHBondContact O-N 3.16Å; Y34-S55 PolarHBondContact N-O 3.1Å; K53-S55 PolarHBondContact O-N 3.46Å; S55-E58 WeakPolarHBondContact CB-OE2 3.49Å; S55-E58 PolarHBondContact O-N 3Å; S55-E58 PolarHBondContact OG-OE2 3.39Å |
| 56 | P | 98 | Very high | 98.2 | Very high | 107 Ų | 107 | 37 Ų | 37 | 70% | 0.695 | 20% | 0.201 | S | C | * | . | E | Extended strand (participates in β ladder) | trans | -57.3 | 139.3 | -175.1 | -26.3 | 34.8 | 0 | 0 | 0 | 112.9 | D33 E58 | D33-P56 WeakPolarHBondContact OD1-CA 3.48Å; P56-E58 PolarHBondContact O-N 3.49Å |
| 57 | S | 96.5 | Very high | 98.2 | Very high | 113 Ų | 113 | 33.9 Ų | 33.9 | 79% | 0.79 | 19% | 0.187 | S | C | * | . | E | Extended strand (participates in β ladder) | trans | 66.2 | 5.2 | -179.1 | -47.5 | 0 | 0 | 0 | 0 | 116 | D33 | D33-S57 PolarHBondContact OD1-N 3.07Å |
| 58 | E | 98.1 | Very high | 98 | Very high | 86 Ų | 86 | 35.8 Ų | 35.8 | 40% | 0.402 | 20% | 0.2 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -99.2 | 165.2 | 165.4 | -64 | -169 | 81.8 | 0 | 0 | 110.5 | D33 Y34 V35 S55 P56 | D33-E58 WeakPolarHBondContact CA-O 3.43Å; D33-E58 PolarHBondContact N-O 3.21Å; Y34-E58 PolarHBondContact N-O 3.01Å; Y34-E58 CarbonylContact O-C 3.52Å; Y34-E58 VanDerWaalsContact O-C 3.27Å; V35-E58 HydrophobicContact CB-CB 4.42Å; V35-E58 VanDerWaalsContact CG2-OE1 3.29Å; V35-E58 WeakPolarHBondContact CG2-OE1 3.31Å; S55-E58 WeakPolarHBondContact CB-OE2 3.49Å; S55-E58 PolarHBondContact O-N 3Å; S55-E58 PolarHBondContact OG-OE2 3.39Å; P56-E58 PolarHBondContact O-N 3.49Å |
| 59 | Y | 98 | Very high | 97.9 | Very high | 100 Ų | 100 | 40 Ų | 40 | 39% | 0.392 | 22% | 0.222 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -143.6 | 155.7 | 177.2 | 62.2 | -92.7 | 0 | 0 | 0 | 111.9 | V30 L31 Y34 M61 Y138 | V30-Y59 HydrophobicContact CG1-CD2 4.1Å; V30-Y59 HydrophobicContact CG1-CG 4.2Å; L31-Y59 CarbonylContact O-C 3.03Å; L31-Y59 VanDerWaalsContact O-CA 3.22Å; L31-Y59 WeakPolarHBondContact O-CA 3.33Å; L31-Y59 WeakPolarHBondContact O-CB 3.34Å; Y34-Y59 CarbonylContact O-C 3.48Å; Y34-Y59 VanDerWaalsContact O-C 3.23Å; Y34-Y59 VanDerWaalsContact O-CA 3.24Å; Y34-Y59 WeakPolarHBondContact O-CA 3.45Å; Y34-Y59 PolarHBondContact O-N 3.03Å; Y34-Y59 VanDerWaalsContact O-N 3.13Å; Y59-M61 HydrophobicContact CD2-CG 3.73Å; Y59-M61 HydrophobicContact CD2-SD 4.49Å; Y59-M61 HydrophobicContact CE2-CG 3.67Å; Y59-M61 HydrophobicContact CE2-SD 3.9Å; Y59-Y138 HydrophobicContact CE2-CD2 4.21Å; Y59-Y138 HydrophobicContact CE2-CE2 4.4Å |
| 60 | V | 98.7 | Very high | 97.6 | Very high | 0 Ų | 0 | 45.9 Ų | 45.9 | 0% | 0 | 25% | 0.253 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.5 | 125 | 172.5 | 179.4 | 0 | 0 | 0 | 0 | 109 | F5 F7 L31 L36 I52 | F5-V60 HydrophobicContact CE1-CG1 4.39Å; F5-V60 HydrophobicContact CZ-CG1 4.5Å; F7-V60 HydrophobicContact CB-CG1 3.62Å; F7-V60 HydrophobicContact CG-CG1 4.13Å; L31-V60 HydrophobicContact CB-CB 4.47Å; L31-V60 PolarHBondContact N-O 2.98Å; L31-V60 PolarHBondContact O-N 3.36Å; L36-V60 HydrophobicContact CB-CG2 4.22Å; I52-V60 HydrophobicContact CG2-CB 4.3Å; I52-V60 HydrophobicContact CG2-CG1 4.07Å; I52-V60 HydrophobicContact CG2-CG2 3.87Å |
| 61 | M | 98.7 | Very high | 97.4 | Very high | 4 Ų | 4 | 47.6 Ų | 47.6 | 2% | 0.02 | 26% | 0.262 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.7 | 144.9 | 172.1 | -58.1 | -168.4 | 72.2 | 0 | 0 | 110.7 | I28 G29 V30 Y59 F95 L134 P135 Y138 | I28-M61 HydrophobicContact CG2-CE 3.59Å; G29-M61 WeakPolarHBondContact O-CA 3.29Å; V30-M61 HydrophobicContact CG2-CE 4.07Å; V30-M61 HydrophobicContact CG2-CG 4.41Å; Y59-M61 HydrophobicContact CD2-CG 3.73Å; Y59-M61 HydrophobicContact CD2-SD 4.49Å; Y59-M61 HydrophobicContact CE2-CG 3.67Å; Y59-M61 HydrophobicContact CE2-SD 3.9Å; M61-F95 HydrophobicContact CE-CD1 4.47Å; M61-F95 HydrophobicContact CE-CD2 3.53Å; M61-F95 HydrophobicContact CE-CE2 3.73Å; M61-F95 HydrophobicContact CE-CG 3.93Å; M61-F95 HydrophobicContact CE-CZ 4.3Å; M61-L134 HydrophobicContact CB-CD2 4.01Å; M61-P135 HydrophobicContact CE-CG 3.56Å; M61-P135 HydrophobicContact SD-CG 3.76Å; M61-Y138 HydrophobicContact CB-CD1 4.09Å; M61-Y138 HydrophobicContact CB-CD2 4.1Å; M61-Y138 HydrophobicContact CB-CE1 3.89Å; M61-Y138 HydrophobicContact CB-CE2 3.92Å; M61-Y138 HydrophobicContact CB-CG 4.16Å; M61-Y138 HydrophobicContact CG-CD2 3.91Å; M61-Y138 HydrophobicContact CG-CE2 3.95Å; M61-Y138 HydrophobicContact CG-CG 4.27Å; M61-Y138 PolarHBondContact N-OH 3.44Å; M61-Y138 VanDerWaalsContact N-OH 3.09Å; M61-Y138 PolarHBondContact O-OH 3.39Å; M61-Y138 HydrophobicContact SD-CD2 4.11Å; M61-Y138 HydrophobicContact SD-CG 4.16Å |
| 62 | G | 98.7 | Very high | 97.3 | Very high | 0 Ų | 0 | 49.5 Ų | 49.5 | 0% | 0 | 27% | 0.271 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -164.5 | -168 | 178.5 | 0 | 0 | 0 | 0 | 0 | 113.4 | F5 A6 I28 G29 | F5-G62 VanDerWaalsContact CE2-CA 3.48Å; A6-G62 CarbonylContact O-C 3.45Å; A6-G62 WeakPolarHBondContact O-CA 3.3Å; I28-G62 CarbonylContact C-O 3.53Å; I28-G62 WeakPolarHBondContact CA-O 3.32Å; G29-G62 PolarHBondContact N-O 2.99Å; G29-G62 PolarHBondContact O-N 3.05Å |
| 63 | T | 98.7 | Very high | 97.1 | Very high | 0 Ų | 0 | 57.6 Ų | 57.6 | 0% | 0 | 31% | 0.306 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.8 | 138.3 | 178.6 | 53.8 | 0 | 0 | 0 | 0 | 111 | F5 A6 L11 F25 I28 W65 S132 | F5-T63 WeakPolarHBondContact CA-O 3.25Å; A6-T63 PolarHBondContact N-O 3.2Å; A6-T63 PolarHBondContact O-N 3.36Å; L11-T63 HydrophobicContact CD2-CG2 3.86Å; F25-T63 HydrophobicContact CD2-CG2 4.28Å; F25-T63 HydrophobicContact CE2-CG2 3.65Å; I28-T63 HydrophobicContact CD1-CG2 4.08Å; T63-W65 PolarHBondContact OG1-NE1 3Å; T63-S132 VanDerWaalsContact CG2-CB 3.49Å; T63-S132 WeakPolarHBondContact CG2-OG 3.41Å |
| 64 | I | 98.5 | Very high | 97 | Very high | 0 Ų | 0 | 56 Ų | 56 | 0% | 0 | 30% | 0.304 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.2 | 122.5 | 169.5 | -62.3 | 171.6 | 0 | 0 | 0 | 108 | Y3 Y4 F5 I26 G27 V92 L94 I102 | Y3-I64 HydrophobicContact CD1-CG2 3.9Å; Y3-I64 HydrophobicContact CG-CG2 4.48Å; Y4-I64 CarbonylContact O-C 3.6Å; Y4-I64 WeakPolarHBondContact O-CA 3.42Å; F5-I64 HydrophobicContact CD2-CG1 4.03Å; I26-I64 HydrophobicContact CB-CB 4.3Å; I26-I64 HydrophobicContact CB-CG2 4.05Å; I26-I64 WeakPolarHBondContact CB-O 3.46Å; I26-I64 HydrophobicContact CG1-CG2 4.41Å; I26-I64 HydrophobicContact CG2-CG2 4.33Å; I26-I64 PolarHBondContact N-O 3.2Å; G27-I64 PolarHBondContact O-N 3.09Å; I64-V92 HydrophobicContact CD1-CB 4.43Å; I64-V92 HydrophobicContact CD1-CG1 3.94Å; I64-V92 HydrophobicContact CG1-CG1 4.35Å; I64-L94 HydrophobicContact CD1-CD2 3.79Å; I64-L94 HydrophobicContact CD1-CG 4.48Å; I64-I102 HydrophobicContact CD1-CD1 4.44Å |
| 65 | W | 98.5 | Very high | 96.9 | Very high | 4 Ų | 4 | 51 Ų | 51 | 2% | 0.015 | 27% | 0.271 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -107.8 | 138.5 | 174.5 | -58.4 | 92.7 | 0 | 0 | 0 | 110.2 | Y3 Y4 N10 K13 I16 A23 Q24 F25 T63 M67 | Y3-W65 CarbonylContact C-O 3.23Å; Y3-W65 VanDerWaalsContact CA-O 3.29Å; Y3-W65 WeakPolarHBondContact CA-O 3.29Å; Y4-W65 HydrophobicContact CD1-CB 4.29Å; Y4-W65 AromaticContact CD1-CD1 3.81Å; Y4-W65 HydrophobicContact CD1-CG 4.32Å; Y4-W65 PolarHBondContact N-O 3.5Å; Y4-W65 PolarHBondContact O-N 3.47Å; N10-W65 WeakPolarHBondContact O-CZ2 3.45Å; N10-W65 PolarHBondContact O-NE1 2.87Å; K13-W65 HydrophobicContact CB-CH2 3.88Å; K13-W65 HydrophobicContact CG-CH2 4.27Å; K13-W65 HydrophobicContact CG-CZ3 4.48Å; I16-W65 HydrophobicContact CD1-CB 4.15Å; I16-W65 HydrophobicContact CD1-CD2 3.77Å; I16-W65 HydrophobicContact CD1-CE3 4.44Å; I16-W65 HydrophobicContact CD1-CG 3.58Å; I16-W65 HydrophobicContact CG2-CD2 4.2Å; I16-W65 HydrophobicContact CG2-CE3 4.24Å; I16-W65 HydrophobicContact CG2-CH2 3.92Å; I16-W65 HydrophobicContact CG2-CZ2 3.83Å; I16-W65 HydrophobicContact CG2-CZ3 4.1Å; A23-W65 HydrophobicContact CB-CE3 4.05Å; Q24-W65 CarbonylContact O-C 3.56Å; Q24-W65 WeakPolarHBondContact O-CA 3.24Å; F25-W65 HydrophobicContact CB-CE3 4.12Å; F25-W65 HydrophobicContact CB-CH2 4.2Å; F25-W65 HydrophobicContact CB-CZ3 3.7Å; F25-W65 HydrophobicContact CD2-CH2 4.28Å; F25-W65 HydrophobicContact CD2-CZ2 4.44Å; F25-W65 HydrophobicContact CD2-CZ3 4.45Å; T63-W65 PolarHBondContact OG1-NE1 3Å; W65-M67 HydrophobicContact CB-CG 4.31Å; W65-M67 HydrophobicContact CB-SD 4.48Å |
| 66 | K | 98.2 | Very high | 96.9 | Very high | 62 Ų | 62 | 51.4 Ų | 51.4 | 27% | 0.27 | 27% | 0.271 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -98.1 | 127.7 | 167.8 | 179.3 | 179 | -177.8 | -178.1 | 0 | 109.1 | M1 Y3 Q24 I26 | M1-K66 HydrophobicContact CB-CG 4.4Å; M1-K66 HydrophobicContact CE-CD 4.3Å; M1-K66 HydrophobicContact CE-CG 3.66Å; Y3-K66 HydrophobicContact CD1-CB 4.17Å; Y3-K66 HydrophobicContact CE1-CB 4.05Å; Y3-K66 HydrophobicContact CE1-CD 4.32Å; Y3-K66 HydrophobicContact CE1-CG 4.22Å; Q24-K66 HydrophobicContact CB-CB 4.44Å; Q24-K66 PolarHBondContact N-O 3.48Å; Q24-K66 PolarHBondContact O-N 2.81Å; I26-K66 HydrophobicContact CD1-CB 3.57Å; I26-K66 HydrophobicContact CD1-CD 4.04Å; I26-K66 HydrophobicContact CD1-CG 4.46Å; I26-K66 HydrophobicContact CG1-CB 3.6Å |
| 67 | M | 97.2 | Very high | 96.8 | Very high | 0 Ų | 0 | 53 Ų | 53 | 0% | 0 | 27% | 0.273 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -134.8 | 153.9 | -172.1 | -64.2 | -179.4 | 61.6 | 0 | 0 | 112 | M1 F2 Y4 I16 N20 A23 W65 D71 L75 | M1-M67 CarbonylContact C-O 3.06Å; M1-M67 WeakPolarHBondContact CA-O 3.15Å; M1-M67 VanDerWaalsContact CE-O 3.27Å; M1-M67 WeakPolarHBondContact CE-O 3.33Å; F2-M67 HydrophobicContact CD1-CB 4.09Å; F2-M67 HydrophobicContact CE1-CB 3.56Å; F2-M67 HydrophobicContact CE2-CB 4.4Å; F2-M67 HydrophobicContact CE2-SD 4.47Å; F2-M67 HydrophobicContact CZ-CB 3.73Å; F2-M67 HydrophobicContact CZ-CE 4.18Å; F2-M67 HydrophobicContact CZ-CG 4.44Å; F2-M67 HydrophobicContact CZ-SD 4.03Å; F2-M67 PolarHBondContact N-O 3.3Å; F2-M67 PolarHBondContact O-N 2.89Å; Y4-M67 HydrophobicContact CD1-SD 4.03Å; Y4-M67 HydrophobicContact CG-SD 4.39Å; I16-M67 HydrophobicContact CD1-SD 4.16Å; N20-M67 HydrophobicContact CB-CE 3.6Å; A23-M67 HydrophobicContact CB-CG 4.1Å; A23-M67 HydrophobicContact CB-SD 4.46Å; W65-M67 HydrophobicContact CB-CG 4.31Å; W65-M67 HydrophobicContact CB-SD 4.48Å; M67-D71 HydrophobicContact CE-CB 4.08Å; M67-L75 HydrophobicContact CE-CB 4.21Å; M67-L75 HydrophobicContact CE-CD1 4.37Å; M67-L75 HydrophobicContact CE-CD2 4.13Å; M67-L75 HydrophobicContact CE-CG 4.47Å; M67-L75 HydrophobicContact SD-CD2 3.99Å |
| 68 | C | 94.9 | Very high | 96.7 | Very high | 40 Ų | 40 | 49 Ų | 49 | 27% | 0.27 | 24% | 0.242 | S | C | . | . | trans | -69.8 | 142.6 | 174.3 | -172.3 | 0 | 0 | 0 | 0 | 110 | M1 F2 N70 D71 | M1-C68 HydrophobicContact SD-CB 4.28Å; F2-C68 VanDerWaalsContact CE1-O 3.24Å; F2-C68 WeakPolarHBondContact CE1-O 3.27Å; C68-N70 PolarHBondContact O-N 3.05Å; C68-N70 VanDerWaalsContact O-N 3.15Å; C68-D71 VanDerWaalsContact CB-OD2 3.27Å; C68-D71 WeakPolarHBondContact CB-OD2 3.46Å; C68-D71 WeakPolarHBondContact O-CB 3.25Å; C68-D71 PolarHBondContact O-N 3.5Å | ||
| 69 | I | 94.8 | Very high | 96.6 | Very high | 91 Ų | 91 | 46 Ų | 46 | 47% | 0.467 | 23% | 0.228 | S | C | . | . | G | 310 helix | trans | -59.8 | -29.2 | 179.3 | -167.4 | 62.6 | 0 | 0 | 0 | 112.3 | F2 D71 M72 | F2-I69 HydrophobicContact CD1-CD1 4.3Å; I69-D71 PolarHBondContact O-N 2.84Å; I69-M72 HydrophobicContact CD1-CE 3.47Å; I69-M72 VanDerWaalsContact CD1-CE 3.47Å; I69-M72 HydrophobicContact CD1-SD 4.3Å; I69-M72 VanDerWaalsContact O-CB 3.25Å; I69-M72 WeakPolarHBondContact O-CB 3.24Å; I69-M72 PolarHBondContact O-N 3.32Å |
| 70 | N | 93.4 | Very high | 96.5 | Very high | 127 Ų | 127 | 43.8 Ų | 43.8 | 68% | 0.679 | 23% | 0.227 | S | C | * | . | G | 310 helix | trans | -67.5 | -24.6 | 176.4 | -65 | -17.8 | 0 | 0 | 0 | 112.7 | C68 M72 | C68-N70 PolarHBondContact O-N 3.05Å; C68-N70 VanDerWaalsContact O-N 3.15Å; N70-M72 VanDerWaalsContact C-N 3.26Å; N70-M72 PolarHBondContact O-N 2.88Å |
| 71 | D | 94.2 | Very high | 96.4 | Very high | 38 Ų | 38 | 44.8 Ų | 44.8 | 20% | 0.203 | 24% | 0.236 | C | C | . | . | G | 310 helix | trans | -84 | -0.7 | 178.2 | -56.3 | -34.5 | 0 | 0 | 0 | 112.1 | S22 M67 C68 I69 K73 T74 L75 | S22-D71 PolarHBondContact OG-OD2 2.8Å; M67-D71 HydrophobicContact CE-CB 4.08Å; C68-D71 VanDerWaalsContact CB-OD2 3.27Å; C68-D71 WeakPolarHBondContact CB-OD2 3.46Å; C68-D71 WeakPolarHBondContact O-CB 3.25Å; C68-D71 PolarHBondContact O-N 3.5Å; I69-D71 PolarHBondContact O-N 2.84Å; D71-K73 VanDerWaalsContact C-N 3.3Å; D71-K73 PolarHBondContact O-N 2.85Å; D71-T74 WeakPolarHBondContact CA-OG1 3.39Å; D71-T74 PolarHBondContact O-N 2.84Å; D71-T74 PolarHBondContact O-OG1 2.89Å; D71-L75 WeakPolarHBondContact O-CB 3.49Å; D71-L75 PolarHBondContact O-N 2.98Å |
| 72 | M | 95.2 | Very high | 96.2 | Very high | 47 Ų | 47 | 48.6 Ų | 48.6 | 23% | 0.232 | 26% | 0.261 | C | S | . | . | H | α-helix | trans | -61.9 | -40.1 | 176.8 | -172.8 | 176 | -76.7 | 0 | 0 | 111.3 | F2 I69 N70 L75 D76 | F2-M72 HydrophobicContact CB-CE 4.33Å; F2-M72 HydrophobicContact CD1-CE 4.02Å; F2-M72 HydrophobicContact CD2-CE 4.13Å; F2-M72 HydrophobicContact CE1-CB 3.98Å; F2-M72 HydrophobicContact CE1-CE 4.33Å; F2-M72 HydrophobicContact CE2-CE 4.45Å; F2-M72 HydrophobicContact CG-CE 3.91Å; F2-M72 HydrophobicContact CZ-CB 4.24Å; I69-M72 HydrophobicContact CD1-CE 3.47Å; I69-M72 VanDerWaalsContact CD1-CE 3.47Å; I69-M72 HydrophobicContact CD1-SD 4.3Å; I69-M72 VanDerWaalsContact O-CB 3.25Å; I69-M72 WeakPolarHBondContact O-CB 3.24Å; I69-M72 PolarHBondContact O-N 3.32Å; N70-M72 VanDerWaalsContact C-N 3.26Å; N70-M72 PolarHBondContact O-N 2.88Å; M72-L75 PolarHBondContact O-N 2.82Å; M72-D76 VanDerWaalsContact O-CG 3.3Å; M72-D76 PolarHBondContact O-N 2.88Å |
| 73 | K | 94.6 | Very high | 96.1 | Very high | 172 Ų | 172 | 55.8 Ų | 55.8 | 75% | 0.748 | 30% | 0.297 | S | S | * | . | H | α-helix | trans | -67.5 | -36.5 | 178.5 | -66.8 | -177.3 | -179.7 | 179.6 | 0 | 112.7 | D71 L77 | D71-K73 VanDerWaalsContact C-N 3.3Å; D71-K73 PolarHBondContact O-N 2.85Å; K73-L77 WeakPolarHBondContact O-CB 3.22Å; K73-L77 PolarHBondContact O-N 2.91Å |
| 74 | T | 95.6 | Very high | 96 | Very high | 55 Ų | 55 | 58.7 Ų | 58.7 | 34% | 0.337 | 31% | 0.312 | S | S | . | . | H | α-helix | trans | -71.6 | -35.8 | 177.3 | 49.6 | 0 | 0 | 0 | 0 | 111.1 | N20 D71 Q78 | N20-T74 PolarHBondContact OD1-OG1 3.01Å; D71-T74 WeakPolarHBondContact CA-OG1 3.39Å; D71-T74 PolarHBondContact O-N 2.84Å; D71-T74 PolarHBondContact O-OG1 2.89Å; T74-Q78 WeakPolarHBondContact O-CB 3.25Å; T74-Q78 PolarHBondContact O-N 3.21Å |
| 75 | L | 96.7 | Very high | 95.9 | Very high | 0 Ų | 0 | 59.2 Ų | 59.2 | 0% | 0 | 31% | 0.314 | C | S | . | . | H | α-helix | trans | -65.7 | -45.9 | 172 | -171.3 | 65 | 0 | 0 | 0 | 111.7 | F2 Y4 M67 D71 M72 L77 Q78 E79 Y107 | F2-L75 HydrophobicContact CE2-CD2 4.01Å; F2-L75 HydrophobicContact CZ-CD2 3.92Å; Y4-L75 HydrophobicContact CD1-CD1 4.33Å; Y4-L75 HydrophobicContact CD1-CD2 4.02Å; Y4-L75 HydrophobicContact CD2-CD2 4.02Å; Y4-L75 HydrophobicContact CE1-CD1 4.05Å; Y4-L75 HydrophobicContact CE1-CD2 4.39Å; Y4-L75 HydrophobicContact CE2-CD2 4.45Å; Y4-L75 HydrophobicContact CG-CD2 3.83Å; M67-L75 HydrophobicContact CE-CB 4.21Å; M67-L75 HydrophobicContact CE-CD1 4.37Å; M67-L75 HydrophobicContact CE-CD2 4.13Å; M67-L75 HydrophobicContact CE-CG 4.47Å; M67-L75 HydrophobicContact SD-CD2 3.99Å; D71-L75 WeakPolarHBondContact O-CB 3.49Å; D71-L75 PolarHBondContact O-N 2.98Å; M72-L75 PolarHBondContact O-N 2.82Å; L75-L77 VanDerWaalsContact C-N 3.31Å; L75-L77 PolarHBondContact O-N 3.38Å; L75-Q78 WeakPolarHBondContact O-CB 3.43Å; L75-Q78 PolarHBondContact O-N 3.24Å; L75-Q78 VanDerWaalsContact O-N 3.1Å; L75-E79 PolarHBondContact O-N 3.47Å; L75-E79 VanDerWaalsContact O-N 3.07Å; L75-Y107 HydrophobicContact CD2-CE2 3.85Å; L75-Y107 WeakPolarHBondContact CD2-OH 3.26Å; L75-Y107 HydrophobicContact CG-CE2 3.92Å; L75-Y107 VanDerWaalsContact CG-OH 3.26Å; L75-Y107 WeakPolarHBondContact CG-OH 3.36Å |
| 76 | D | 96.9 | Very high | 95.9 | Very high | 34 Ų | 34 | 63.3 Ų | 63.3 | 18% | 0.182 | 33% | 0.333 | C | S | . | . | H | α-helix | trans | -58.3 | -43.9 | 175.6 | -74.2 | -19.4 | 0 | 0 | 0 | 111.5 | M72 Q78 E79 S80 A81 R105 Y107 | M72-D76 VanDerWaalsContact O-CG 3.3Å; M72-D76 PolarHBondContact O-N 2.88Å; D76-Q78 VanDerWaalsContact C-N 3.32Å; D76-Q78 PolarHBondContact O-N 2.81Å; D76-E79 CarbonylContact O-C 3.43Å; D76-E79 PolarHBondContact O-N 2.95Å; D76-S80 PolarHBondContact O-N 3.05Å; D76-S80 VanDerWaalsContact O-N 3.09Å; D76-A81 HydrophobicContact CB-CB 4.18Å; D76-A81 PolarHBondContact O-N 3.33Å; D76-R105 VanDerWaalsContact CG-NH2 3.28Å; D76-R105 IonicContact OD1-CZ 3.43Å; D76-R105 IonicContact OD1-NE 2.74Å; D76-R105 PolarHBondContact OD1-NE 3.41Å; D76-R105 IonicContact OD1-NH2 2.69Å; D76-R105 PolarHBondContact OD1-NH2 3.25Å; D76-R105 IonicContact OD2-NH2 3.09Å; D76-R105 PolarHBondContact OD2-NH2 3.27Å; D76-R105 VanDerWaalsContact OD2-NH2 3.09Å; D76-Y107 WeakPolarHBondContact OD1-CE1 3.42Å; D76-Y107 PolarHBondContact OD1-OH 3.31Å |
| 77 | L | 96.1 | Very high | 95.9 | Very high | 139 Ų | 139 | 61.5 Ų | 61.5 | 73% | 0.728 | 33% | 0.328 | S | S | * | . | H | α-helix | trans | -61.6 | -40.5 | 175.6 | -177.4 | 63.8 | 0 | 0 | 0 | 111.9 | K73 L75 E79 S80 | K73-L77 WeakPolarHBondContact O-CB 3.22Å; K73-L77 PolarHBondContact O-N 2.91Å; L75-L77 VanDerWaalsContact C-N 3.31Å; L75-L77 PolarHBondContact O-N 3.38Å; L77-E79 VanDerWaalsContact C-N 3.33Å; L77-E79 PolarHBondContact O-N 2.93Å; L77-S80 PolarHBondContact O-N 3.31Å; L77-S80 VanDerWaalsContact O-N 3.16Å |
| 78 | Q | 95.4 | Very high | 95.9 | Very high | 30 Ų | 30 | 63.4 Ų | 63.4 | 14% | 0.14 | 34% | 0.339 | C | S | . | . | H | α-helix | trans | -61.4 | -41.6 | 178.3 | -171 | -172.1 | -88.2 | 0 | 0 | 112.1 | N10 R15 N20 T74 L75 D76 S80 | N10-Q78 PolarHBondContact ND2-NE2 3.44Å; N10-Q78 PolarHBondContact OD1-NE2 3.29Å; R15-Q78 VanDerWaalsContact NH2-CD 3.32Å; R15-Q78 VanDerWaalsContact NH2-CG 3.29Å; N20-Q78 PolarHBondContact ND2-OE1 2.59Å; T74-Q78 WeakPolarHBondContact O-CB 3.25Å; T74-Q78 PolarHBondContact O-N 3.21Å; L75-Q78 WeakPolarHBondContact O-CB 3.43Å; L75-Q78 PolarHBondContact O-N 3.24Å; L75-Q78 VanDerWaalsContact O-N 3.1Å; D76-Q78 VanDerWaalsContact C-N 3.32Å; D76-Q78 PolarHBondContact O-N 2.81Å; Q78-S80 PolarHBondContact O-N 2.88Å |
| 79 | E | 96 | Very high | 96.1 | Very high | 23 Ų | 23 | 68.3 Ų | 68.3 | 11% | 0.107 | 36% | 0.358 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -86.2 | 5.7 | 179.2 | -55 | -51 | 141.4 | 0 | 0 | 112.5 | N10 L75 D76 L77 A81 Y85 Y107 | N10-E79 PolarHBondContact ND2-OE1 2.86Å; L75-E79 PolarHBondContact O-N 3.47Å; L75-E79 VanDerWaalsContact O-N 3.07Å; D76-E79 CarbonylContact O-C 3.43Å; D76-E79 PolarHBondContact O-N 2.95Å; L77-E79 VanDerWaalsContact C-N 3.33Å; L77-E79 PolarHBondContact O-N 2.93Å; E79-A81 PolarHBondContact O-N 2.79Å; E79-Y85 HydrophobicContact CB-CD2 4.45Å; E79-Y85 WeakPolarHBondContact O-CD2 3.13Å; E79-Y107 HydrophobicContact CB-CD1 3.98Å; E79-Y107 HydrophobicContact CB-CD2 4.46Å; E79-Y107 HydrophobicContact CB-CE1 4.14Å; E79-Y107 HydrophobicContact CB-CG 4.16Å; E79-Y107 HydrophobicContact CG-CD1 4.19Å; E79-Y107 HydrophobicContact CG-CD2 3.8Å; E79-Y107 HydrophobicContact CG-CE1 4.24Å; E79-Y107 HydrophobicContact CG-CE2 3.85Å; E79-Y107 HydrophobicContact CG-CG 3.98Å |
| 80 | S | 96 | Very high | 96.3 | Very high | 54 Ų | 54 | 64.3 Ų | 64.3 | 38% | 0.378 | 34% | 0.338 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 52.6 | 36.7 | -175.4 | -55.8 | 0 | 0 | 0 | 0 | 112.6 | D76 L77 Q78 I83 M84 | D76-S80 PolarHBondContact O-N 3.05Å; D76-S80 VanDerWaalsContact O-N 3.09Å; L77-S80 PolarHBondContact O-N 3.31Å; L77-S80 VanDerWaalsContact O-N 3.16Å; Q78-S80 PolarHBondContact O-N 2.88Å; S80-I83 WeakPolarHBondContact O-CA 3.44Å; S80-I83 WeakPolarHBondContact O-CB 3.19Å; S80-I83 PolarHBondContact O-N 2.9Å; S80-M84 PolarHBondContact O-N 2.88Å |
| 81 | A | 95.8 | Very high | 96.5 | Very high | 21 Ų | 21 | 61.8 Ų | 61.8 | 17% | 0.174 | 33% | 0.328 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -79.6 | 143.1 | 179.4 | 0 | 0 | 0 | 0 | 0 | 111.6 | D76 E79 Y85 P87 Y107 | D76-A81 HydrophobicContact CB-CB 4.18Å; D76-A81 PolarHBondContact O-N 3.33Å; E79-A81 PolarHBondContact O-N 2.79Å; A81-Y85 VanDerWaalsContact CA-O 3.31Å; A81-Y85 WeakPolarHBondContact CA-O 3.39Å; A81-Y85 WeakPolarHBondContact CB-O 3.17Å; A81-P87 HydrophobicContact CB-CG 3.82Å; A81-Y107 HydrophobicContact CB-CD1 4.28Å; A81-Y107 HydrophobicContact CB-CE1 4.04Å |
| 82 | P | 95 | Very high | 96.7 | Very high | 84 Ų | 84 | 60 Ų | 60 | 55% | 0.545 | 32% | 0.319 | S | S | . | . | T | Hydrogen-bonded Turn | cis | -89.9 | 14.4 | 1.1 | 37.3 | -36.6 | 0 | 0 | 0 | 114.1 | Y85 N110 | P82-Y85 CarbonylContact C-O 3.47Å; P82-Y85 VanDerWaalsContact CA-O 3.25Å; P82-Y85 WeakPolarHBondContact CA-O 3.48Å; P82-N110 PolarHBondContact O-ND2 3.13Å |
| 83 | I | 95.9 | Very high | 96.8 | Very high | 150 Ų | 150 | 60.2 Ų | 60.2 | 77% | 0.769 | 32% | 0.319 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -75.1 | -56.3 | -170.8 | -60 | 173.8 | 0 | 0 | 0 | 111.7 | S80 N110 | S80-I83 WeakPolarHBondContact O-CA 3.44Å; S80-I83 WeakPolarHBondContact O-CB 3.19Å; S80-I83 PolarHBondContact O-N 2.9Å; I83-N110 PolarHBondContact O-ND2 3.46Å |
| 84 | M | 96.3 | Very high | 96.9 | Very high | 61 Ų | 61 | 53 Ų | 53 | 30% | 0.3 | 29% | 0.288 | S | S | . | . | S | Bend | trans | -86.8 | -44.5 | -179.7 | -176.4 | 175.3 | -79.5 | 0 | 0 | 111.5 | S80 L109 N110 | S80-M84 PolarHBondContact O-N 2.88Å; M84-L109 HydrophobicContact CG-CD2 3.93Å; M84-N110 PolarHBondContact O-N 3.26Å |
| 85 | Y | 98 | Very high | 96.9 | Very high | 11 Ų | 11 | 55 Ų | 55 | 4% | 0.043 | 29% | 0.293 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.5 | 139.2 | -179.5 | -80.5 | -90.9 | 0 | 0 | 0 | 110.9 | T49 A50 E79 A81 P82 I108 L109 | T49-Y85 WeakPolarHBondContact CB-OH 3.19Å; T49-Y85 PolarHBondContact OG1-OH 3.33Å; A50-Y85 WeakPolarHBondContact O-CE1 3.4Å; A50-Y85 PolarHBondContact O-OH 3.44Å; E79-Y85 HydrophobicContact CB-CD2 4.45Å; E79-Y85 WeakPolarHBondContact O-CD2 3.13Å; A81-Y85 VanDerWaalsContact CA-O 3.31Å; A81-Y85 WeakPolarHBondContact CA-O 3.39Å; A81-Y85 WeakPolarHBondContact CB-O 3.17Å; P82-Y85 CarbonylContact C-O 3.47Å; P82-Y85 VanDerWaalsContact CA-O 3.25Å; P82-Y85 WeakPolarHBondContact CA-O 3.48Å; Y85-I108 CarbonylContact C-O 3.5Å; Y85-I108 WeakPolarHBondContact CA-O 3.46Å; Y85-I108 VanDerWaalsContact CD1-C 3.42Å; Y85-L109 HydrophobicContact CD1-CD2 4.07Å; Y85-L109 HydrophobicContact CD1-CG 4.16Å; Y85-L109 HydrophobicContact CD2-CD2 3.88Å; Y85-L109 HydrophobicContact CE1-CB 4.35Å; Y85-L109 HydrophobicContact CE1-CD2 3.66Å; Y85-L109 HydrophobicContact CE1-CG 3.55Å; Y85-L109 HydrophobicContact CE2-CD2 3.43Å; Y85-L109 VanDerWaalsContact CE2-CD2 3.43Å; Y85-L109 HydrophobicContact CE2-CG 4.23Å; Y85-L109 HydrophobicContact CG-CD2 4.18Å |
| 86 | Q | 97.8 | Very high | 96.7 | Very high | 90 Ų | 90 | 59.6 Ų | 59.6 | 42% | 0.421 | 33% | 0.325 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.6 | 125.7 | 166.9 | 178.8 | 58.3 | 39.2 | 0 | 0 | 109.7 | V88 Y107 I108 N110 | Q86-V88 HydrophobicContact CG-CG1 4.42Å; Q86-Y107 WeakPolarHBondContact O-CA 3.18Å; Q86-I108 PolarHBondContact N-O 2.82Å; Q86-I108 PolarHBondContact O-N 3.05Å; Q86-N110 WeakPolarHBondContact CB-OD1 3.28Å |
| 87 | P | 98.1 | Very high | 96.5 | Very high | 25 Ų | 25 | 63 Ų | 63 | 16% | 0.162 | 34% | 0.34 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -70.8 | 138.6 | 170.1 | -10.9 | 23.9 | 0 | 0 | 0 | 111.8 | A81 R105 S106 Y107 | A81-P87 HydrophobicContact CB-CG 3.82Å; P87-R105 VanDerWaalsContact CG-NH2 3.33Å; P87-S106 WeakPolarHBondContact CA-O 3.36Å; P87-Y107 HydrophobicContact CB-CD1 4.11Å; P87-Y107 HydrophobicContact CB-CE1 3.85Å; P87-Y107 HydrophobicContact CG-CD1 4.19Å; P87-Y107 HydrophobicContact CG-CE1 3.87Å |
| 88 | V | 98.2 | Very high | 95.7 | Very high | 40 Ų | 40 | 64.3 Ų | 64.3 | 24% | 0.242 | 34% | 0.34 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -135.4 | 160.1 | 179.2 | -63.1 | 0 | 0 | 0 | 0 | 110.9 | Q86 I90 R105 S106 I108 | Q86-V88 HydrophobicContact CG-CG1 4.42Å; V88-I90 HydrophobicContact CG2-CG2 4.06Å; V88-R105 CarbonylContact O-C 3.55Å; V88-R105 VanDerWaalsContact O-CA 3.29Å; V88-R105 WeakPolarHBondContact O-CA 3.29Å; V88-S106 PolarHBondContact N-O 2.99Å; V88-S106 PolarHBondContact O-N 3.47Å; V88-I108 HydrophobicContact CG1-CD1 4.09Å; V88-I108 HydrophobicContact CG1-CG1 4.34Å; V88-I108 HydrophobicContact CG2-CD1 4.04Å; V88-I108 HydrophobicContact CG2-CG1 3.97Å |
| 89 | E | 98.4 | Very high | 95.3 | Very high | 142 Ų | 142 | 68.3 Ų | 68.3 | 66% | 0.664 | 37% | 0.371 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -109.2 | 127 | 166.8 | -173.7 | 170.4 | 116.9 | 0 | 0 | 108.7 | N103 C104 | E89-N103 HydrophobicContact CG-CB 4.01Å; E89-N103 PolarHBondContact OE1-ND2 3.08Å; E89-C104 CarbonylContact C-O 3.59Å; E89-C104 WeakPolarHBondContact CA-O 3.29Å |
| 90 | I | 98.2 | Very high | 95.1 | Very high | 7 Ų | 7 | 68.9 Ų | 68.9 | 4% | 0.036 | 38% | 0.377 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.3 | 140.9 | -175.5 | 49.7 | 166.1 | 0 | 0 | 0 | 111.1 | F5 L31 I52 V88 V92 C104 | F5-I90 HydrophobicContact CB-CD1 4.37Å; F5-I90 HydrophobicContact CD1-CD1 3.76Å; F5-I90 HydrophobicContact CG-CD1 4.44Å; L31-I90 HydrophobicContact CD1-CB 4.16Å; L31-I90 HydrophobicContact CD1-CD1 4.09Å; L31-I90 HydrophobicContact CD2-CD1 3.77Å; L31-I90 HydrophobicContact CG-CD1 4.46Å; I52-I90 HydrophobicContact CD1-CD1 4.33Å; V88-I90 HydrophobicContact CG2-CG2 4.06Å; I90-V92 HydrophobicContact CD1-CG2 3.94Å; I90-V92 HydrophobicContact CG1-CG2 4.04Å; I90-C104 WeakPolarHBondContact CG1-O 3.37Å; I90-C104 PolarHBondContact N-O 2.82Å; I90-C104 PolarHBondContact O-N 3.36Å |
| 91 | P | 97.8 | Very high | 95.1 | Very high | 74 Ų | 74 | 71 Ų | 71 | 48% | 0.481 | 38% | 0.383 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -79 | 120.4 | 174.4 | 31.5 | -32.1 | 0 | 0 | 0 | 110 | L31 I101 | L31-P91 WeakPolarHBondContact CD1-O 3.45Å; P91-I101 HydrophobicContact CB-CG2 3.66Å |
| 92 | V | 98.4 | Very high | 95.2 | Very high | 0 Ų | 0 | 71.3 Ų | 71.3 | 0% | 0 | 38% | 0.382 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.8 | 130.8 | -177.7 | -176.9 | 0 | 0 | 0 | 0 | 109.7 | F5 G29 L31 I64 I90 I102 C104 | F5-V92 HydrophobicContact CB-CG2 3.98Å; F5-V92 HydrophobicContact CD1-CG2 4.14Å; F5-V92 HydrophobicContact CD2-CG1 3.76Å; F5-V92 HydrophobicContact CD2-CG2 4.2Å; F5-V92 HydrophobicContact CE2-CG1 3.86Å; F5-V92 HydrophobicContact CG-CG1 4.26Å; F5-V92 HydrophobicContact CG-CG2 3.85Å; F5-V92 HydrophobicContact CZ-CG1 4.44Å; G29-V92 VanDerWaalsContact CA-CG1 3.5Å; L31-V92 HydrophobicContact CD1-CG2 4.45Å; I64-V92 HydrophobicContact CD1-CB 4.43Å; I64-V92 HydrophobicContact CD1-CG1 3.94Å; I64-V92 HydrophobicContact CG1-CG1 4.35Å; I90-V92 HydrophobicContact CD1-CG2 3.94Å; I90-V92 HydrophobicContact CG1-CG2 4.04Å; V92-I102 PolarHBondContact N-O 3.09Å; V92-I102 PolarHBondContact O-N 3.23Å; V92-C104 HydrophobicContact CG2-CB 4.04Å |
| 93 | H | 97.6 | Very high | 95.3 | Very high | 52 Ų | 52 | 71.6 Ų | 71.6 | 24% | 0.241 | 38% | 0.379 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -78.6 | 139.2 | 174.7 | -65.8 | -90.9 | 0 | 0 | 0 | 110.6 | G29 V30 F95 K98 S100 | G29-H93 CarbonylContact C-O 3.5Å; G29-H93 VanDerWaalsContact CA-O 3.26Å; G29-H93 WeakPolarHBondContact CA-O 3.39Å; V30-H93 HydrophobicContact CB-CB 4.45Å; V30-H93 PolarHBondContact N-O 2.78Å; V30-H93 PolarHBondContact O-N 2.89Å; H93-F95 PolarHBondContact O-N 2.62Å; H93-K98 PolarHBondContact ND1-O 3.28Å; H93-S100 WeakPolarHBondContact CA-O 3.4Å |
| 94 | L | 96.9 | Very high | 95.4 | Very high | 20 Ų | 20 | 64.4 Ų | 64.4 | 11% | 0.105 | 34% | 0.342 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -71.8 | 127.1 | 165.3 | -77.9 | 170.8 | 0 | 0 | 0 | 109.7 | I26 I64 S96 E97 K98 S100 I102 | I26-L94 HydrophobicContact CG2-CD2 4.46Å; I64-L94 HydrophobicContact CD1-CD2 3.79Å; I64-L94 HydrophobicContact CD1-CG 4.48Å; L94-S96 VanDerWaalsContact C-N 3.25Å; L94-S96 PolarHBondContact O-N 3.07Å; L94-E97 HydrophobicContact CB-CB 4.24Å; L94-E97 CarbonylContact O-C 3.57Å; L94-E97 PolarHBondContact O-N 3Å; L94-E97 VanDerWaalsContact O-O 3.08Å; L94-K98 PolarHBondContact O-N 2.81Å; L94-S100 PolarHBondContact N-O 3.28Å; L94-I102 HydrophobicContact CD1-CD1 3.82Å; L94-I102 HydrophobicContact CD2-CD1 4.14Å; L94-I102 HydrophobicContact CG-CD1 3.89Å |
| 95 | F | 95.2 | Very high | 95.6 | Very high | 98 Ų | 98 | 63.8 Ų | 63.8 | 43% | 0.43 | 34% | 0.336 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -61.4 | -35 | 179.1 | -176.4 | -110.6 | 0 | 0 | 0 | 112.5 | I28 V30 M61 H93 E97 P135 | I28-F95 HydrophobicContact CB-CB 3.86Å; I28-F95 HydrophobicContact CG2-CB 3.8Å; I28-F95 HydrophobicContact CG2-CG 4.22Å; I28-F95 WeakPolarHBondContact O-CB 3.39Å; I28-F95 PolarHBondContact O-N 3.08Å; V30-F95 HydrophobicContact CG2-CB 4.09Å; V30-F95 HydrophobicContact CG2-CD2 3.8Å; V30-F95 HydrophobicContact CG2-CG 4.42Å; M61-F95 HydrophobicContact CE-CD1 4.47Å; M61-F95 HydrophobicContact CE-CD2 3.53Å; M61-F95 HydrophobicContact CE-CE2 3.73Å; M61-F95 HydrophobicContact CE-CG 3.93Å; M61-F95 HydrophobicContact CE-CZ 4.3Å; H93-F95 PolarHBondContact O-N 2.62Å; F95-E97 VanDerWaalsContact C-N 3.31Å; F95-P135 HydrophobicContact CE1-CG 4.07Å; F95-P135 HydrophobicContact CE2-CG 4.18Å; F95-P135 HydrophobicContact CZ-CG 3.66Å |
| 96 | S | 93.1 | Very high | 95.6 | Very high | 96 Ų | 96 | 63.3 Ų | 63.3 | 67% | 0.671 | 33% | 0.334 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -72.7 | -23.2 | 175.9 | 55.5 | 0 | 0 | 0 | 0 | 113.5 | L94 | L94-S96 VanDerWaalsContact C-N 3.25Å; L94-S96 PolarHBondContact O-N 3.07Å |
| 97 | E | 91.3 | Very high | 95.6 | Very high | 107 Ų | 107 | 59.2 Ų | 59.2 | 50% | 0.5 | 32% | 0.315 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -142.4 | 79.7 | -173.6 | -66.7 | 178.3 | -158.6 | 0 | 0 | 109.3 | L94 F95 S99 S100 | L94-E97 HydrophobicContact CB-CB 4.24Å; L94-E97 CarbonylContact O-C 3.57Å; L94-E97 PolarHBondContact O-N 3Å; L94-E97 VanDerWaalsContact O-O 3.08Å; F95-E97 VanDerWaalsContact C-N 3.31Å; E97-S99 PolarHBondContact O-N 3.01Å; E97-S100 WeakPolarHBondContact O-CB 3.23Å; E97-S100 PolarHBondContact O-N 3.23Å; E97-S100 PolarHBondContact OE2-OG 3.38Å |
| 98 | K | 80.2 | Confident | 95.6 | Very high | 166 Ų | 166 | 60.2 Ų | 60.2 | 72% | 0.722 | 32% | 0.318 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -55.2 | -27.6 | -172.3 | -67.5 | -170.1 | 176.1 | -168.9 | 0 | 114.6 | H93 L94 S100 | H93-K98 PolarHBondContact ND1-O 3.28Å; L94-K98 PolarHBondContact O-N 2.81Å; K98-S100 VanDerWaalsContact C-N 3.29Å; K98-S100 PolarHBondContact O-N 2.88Å |
| 99 | S | 86.3 | Confident | 95.6 | Very high | 114 Ų | 114 | 59 Ų | 59 | 80% | 0.797 | 31% | 0.311 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -74.4 | -17.1 | 177 | 52.3 | 0 | 0 | 0 | 0 | 113.9 | E97 | E97-S99 PolarHBondContact O-N 3.01Å |
| 100 | S | 92.1 | Very high | 95.6 | Very high | 35 Ų | 35 | 56 Ų | 56 | 25% | 0.245 | 30% | 0.299 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -89.1 | 113 | -176.4 | -61.7 | 0 | 0 | 0 | 0 | 109.9 | H93 L94 E97 K98 | H93-S100 WeakPolarHBondContact CA-O 3.4Å; L94-S100 PolarHBondContact N-O 3.28Å; E97-S100 WeakPolarHBondContact O-CB 3.23Å; E97-S100 PolarHBondContact O-N 3.23Å; E97-S100 PolarHBondContact OE2-OG 3.38Å; K98-S100 VanDerWaalsContact C-N 3.29Å; K98-S100 PolarHBondContact O-N 2.88Å |
| 101 | I | 96.2 | Very high | 95.5 | Very high | 97 Ų | 97 | 58 Ų | 58 | 50% | 0.497 | 31% | 0.314 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -102.2 | 131.2 | 174.7 | -61.2 | 173.8 | 0 | 0 | 0 | 109.2 | P91 | P91-I101 HydrophobicContact CB-CG2 3.66Å |
| 102 | I | 97.4 | Very high | 95.3 | Very high | 28 Ų | 28 | 60 Ų | 60 | 14% | 0.144 | 33% | 0.325 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -118.9 | 122.9 | 173.8 | -58.4 | 179.1 | 0 | 0 | 0 | 108.5 | Y3 I64 V92 L94 C104 | Y3-I102 HydrophobicContact CD1-CG2 4.12Å; Y3-I102 HydrophobicContact CD2-CG2 3.52Å; Y3-I102 HydrophobicContact CE2-CG2 4.14Å; Y3-I102 HydrophobicContact CG-CG2 3.52Å; I64-I102 HydrophobicContact CD1-CD1 4.44Å; V92-I102 PolarHBondContact N-O 3.09Å; V92-I102 PolarHBondContact O-N 3.23Å; L94-I102 HydrophobicContact CD1-CD1 3.82Å; L94-I102 HydrophobicContact CD2-CD1 4.14Å; L94-I102 HydrophobicContact CG-CD1 3.89Å; I102-C104 PolarHBondContact O-N 3.18Å; I102-C104 PolarHBondContact O-SG 3.31Å; I102-C104 VanDerWaalsContact O-SG 3.36Å |
| 103 | N | 98.2 | Very high | 95.2 | Very high | 90 Ų | 90 | 66.1 Ų | 66.1 | 48% | 0.481 | 35% | 0.353 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -68.5 | 115.8 | 168.2 | -75.3 | 3.8 | 0 | 0 | 0 | 109.1 | E89 | E89-N103 HydrophobicContact CG-CB 4.01Å; E89-N103 PolarHBondContact OE1-ND2 3.08Å |
| 104 | C | 98.6 | Very high | 95.2 | Very high | 0 Ų | 0 | 68.4 Ų | 68.4 | 0% | 0 | 37% | 0.373 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.7 | 137.5 | -178.3 | -63.9 | 0 | 0 | 0 | 0 | 109.8 | Y3 F5 E89 I90 V92 I102 | Y3-C104 CarbonylContact O-C 3.27Å; Y3-C104 WeakPolarHBondContact O-CA 3.2Å; F5-C104 HydrophobicContact CB-CB 3.6Å; E89-C104 CarbonylContact C-O 3.59Å; E89-C104 WeakPolarHBondContact CA-O 3.29Å; I90-C104 WeakPolarHBondContact CG1-O 3.37Å; I90-C104 PolarHBondContact N-O 2.82Å; I90-C104 PolarHBondContact O-N 3.36Å; V92-C104 HydrophobicContact CG2-CB 4.04Å; I102-C104 PolarHBondContact O-N 3.18Å; I102-C104 PolarHBondContact O-SG 3.31Å; I102-C104 VanDerWaalsContact O-SG 3.36Å |
| 105 | R | 98.5 | Very high | 95.3 | Very high | 48 Ų | 48 | 68.8 Ų | 68.8 | 18% | 0.181 | 38% | 0.382 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -61.5 | 142.1 | 157.8 | -172.8 | 175.9 | -168.9 | 80 | -13.7 | 108.4 | F2 Y3 Y4 F5 D76 P87 V88 Y107 | F2-R105 HydrophobicContact CD2-CB 4.02Å; F2-R105 HydrophobicContact CE2-CB 4.12Å; Y3-R105 PolarHBondContact O-N 3.22Å; Y4-R105 CarbonylContact C-O 3.6Å; Y4-R105 WeakPolarHBondContact CA-O 3.46Å; Y4-R105 VanDerWaalsContact CD2-O 3.32Å; Y4-R105 WeakPolarHBondContact CD2-O 3.04Å; F5-R105 PolarHBondContact N-O 2.83Å; D76-R105 VanDerWaalsContact CG-NH2 3.28Å; D76-R105 IonicContact OD1-CZ 3.43Å; D76-R105 IonicContact OD1-NE 2.74Å; D76-R105 PolarHBondContact OD1-NE 3.41Å; D76-R105 IonicContact OD1-NH2 2.69Å; D76-R105 PolarHBondContact OD1-NH2 3.25Å; D76-R105 IonicContact OD2-NH2 3.09Å; D76-R105 PolarHBondContact OD2-NH2 3.27Å; D76-R105 VanDerWaalsContact OD2-NH2 3.09Å; P87-R105 VanDerWaalsContact CG-NH2 3.33Å; V88-R105 CarbonylContact O-C 3.55Å; V88-R105 VanDerWaalsContact O-CA 3.29Å; V88-R105 WeakPolarHBondContact O-CA 3.29Å; R105-Y107 PolarHBondContact NE-OH 3Å |
| 106 | S | 98.6 | Very high | 95.4 | Very high | 0 Ų | 0 | 66.9 Ų | 66.9 | 0% | 0 | 38% | 0.376 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -151 | -174.4 | 167.1 | -156.8 | 0 | 0 | 0 | 0 | 110.1 | F5 F7 P87 V88 | F5-S106 PolarHBondContact O-OG 3.04Å; F7-S106 VanDerWaalsContact CE1-OG 3.3Å; F7-S106 WeakPolarHBondContact CE1-OG 3.48Å; P87-S106 WeakPolarHBondContact CA-O 3.36Å; V88-S106 PolarHBondContact N-O 2.99Å; V88-S106 PolarHBondContact O-N 3.47Å |
| 107 | Y | 98.6 | Very high | 95.7 | Very high | 4 Ų | 4 | 62.4 Ų | 62.4 | 2% | 0.016 | 34% | 0.344 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -137.4 | 129 | -172.2 | -64.2 | -84.8 | 0 | 0 | 0 | 110.7 | Y4 F7 L75 D76 E79 A81 Q86 P87 R105 | Y4-Y107 HydrophobicContact CD2-CD2 4.42Å; Y4-Y107 HydrophobicContact CD2-CE2 4.05Å; Y4-Y107 AromaticContact CE2-CD2 3.66Å; Y4-Y107 HydrophobicContact CE2-CD2 3.66Å; Y4-Y107 AromaticContact CE2-CE2 3.62Å; Y4-Y107 HydrophobicContact CE2-CE2 3.62Å; F7-Y107 VanDerWaalsContact CZ-O 3.31Å; F7-Y107 WeakPolarHBondContact CZ-O 3.41Å; L75-Y107 HydrophobicContact CD2-CE2 3.85Å; L75-Y107 WeakPolarHBondContact CD2-OH 3.26Å; L75-Y107 HydrophobicContact CG-CE2 3.92Å; L75-Y107 VanDerWaalsContact CG-OH 3.26Å; L75-Y107 WeakPolarHBondContact CG-OH 3.36Å; D76-Y107 WeakPolarHBondContact OD1-CE1 3.42Å; D76-Y107 PolarHBondContact OD1-OH 3.31Å; E79-Y107 HydrophobicContact CB-CD1 3.98Å; E79-Y107 HydrophobicContact CB-CD2 4.46Å; E79-Y107 HydrophobicContact CB-CE1 4.14Å; E79-Y107 HydrophobicContact CB-CG 4.16Å; E79-Y107 HydrophobicContact CG-CD1 4.19Å; E79-Y107 HydrophobicContact CG-CD2 3.8Å; E79-Y107 HydrophobicContact CG-CE1 4.24Å; E79-Y107 HydrophobicContact CG-CE2 3.85Å; E79-Y107 HydrophobicContact CG-CG 3.98Å; A81-Y107 HydrophobicContact CB-CD1 4.28Å; A81-Y107 HydrophobicContact CB-CE1 4.04Å; Q86-Y107 WeakPolarHBondContact O-CA 3.18Å; P87-Y107 HydrophobicContact CB-CD1 4.11Å; P87-Y107 HydrophobicContact CB-CE1 3.85Å; P87-Y107 HydrophobicContact CG-CD1 4.19Å; P87-Y107 HydrophobicContact CG-CE1 3.87Å; R105-Y107 PolarHBondContact NE-OH 3Å |
| 108 | I | 98.5 | Very high | 96 | Very high | 46 Ų | 46 | 57.3 Ų | 57.3 | 24% | 0.236 | 32% | 0.321 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.9 | 136.6 | 176.4 | -59.5 | -178.2 | 0 | 0 | 0 | 108.4 | I52 Y85 Q86 V88 N110 | I52-I108 HydrophobicContact CD1-CD1 4.26Å; I52-I108 HydrophobicContact CD1-CG1 4.17Å; I52-I108 HydrophobicContact CG1-CD1 4.09Å; I52-I108 HydrophobicContact CG1-CG1 3.8Å; Y85-I108 CarbonylContact C-O 3.5Å; Y85-I108 WeakPolarHBondContact CA-O 3.46Å; Y85-I108 VanDerWaalsContact CD1-C 3.42Å; Q86-I108 PolarHBondContact N-O 2.82Å; Q86-I108 PolarHBondContact O-N 3.05Å; V88-I108 HydrophobicContact CG1-CD1 4.09Å; V88-I108 HydrophobicContact CG1-CG1 4.34Å; V88-I108 HydrophobicContact CG2-CD1 4.04Å; V88-I108 HydrophobicContact CG2-CG1 3.97Å; I108-N110 PolarHBondContact O-N 2.82Å |
| 109 | L | 98.2 | Very high | 96.9 | Very high | 15 Ų | 15 | 49.4 Ų | 49.4 | 8% | 0.079 | 29% | 0.286 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -61.6 | 137.2 | 177.1 | -83 | 176.2 | 0 | 0 | 0 | 110.9 | G39 T49 T51 M84 Y85 S111 | G39-L109 VanDerWaalsContact O-CD1 3.25Å; G39-L109 WeakPolarHBondContact O-CD1 3.37Å; T49-L109 WeakPolarHBondContact O-CD1 3.33Å; T51-L109 HydrophobicContact CG2-CB 4.32Å; T51-L109 HydrophobicContact CG2-CD1 4.07Å; T51-L109 HydrophobicContact CG2-CG 4.47Å; T51-L109 PolarHBondContact OG1-N 2.79Å; M84-L109 HydrophobicContact CG-CD2 3.93Å; Y85-L109 HydrophobicContact CD1-CD2 4.07Å; Y85-L109 HydrophobicContact CD1-CG 4.16Å; Y85-L109 HydrophobicContact CD2-CD2 3.88Å; Y85-L109 HydrophobicContact CE1-CB 4.35Å; Y85-L109 HydrophobicContact CE1-CD2 3.66Å; Y85-L109 HydrophobicContact CE1-CG 3.55Å; Y85-L109 HydrophobicContact CE2-CD2 3.43Å; Y85-L109 VanDerWaalsContact CE2-CD2 3.43Å; Y85-L109 HydrophobicContact CE2-CG 4.23Å; Y85-L109 HydrophobicContact CG-CD2 4.18Å; L109-S111 VanDerWaalsContact C-N 3.32Å |
| 110 | N | 97.6 | Very high | 97.4 | Very high | 80 Ų | 80 | 44.2 Ų | 44.2 | 43% | 0.428 | 25% | 0.249 | S | C | . | . | S | Bend | trans | -73.2 | -28.8 | 169.6 | -71.3 | -24.6 | 0 | 0 | 0 | 112.2 | P82 I83 M84 Q86 I108 | P82-N110 PolarHBondContact O-ND2 3.13Å; I83-N110 PolarHBondContact O-ND2 3.46Å; M84-N110 PolarHBondContact O-N 3.26Å; Q86-N110 WeakPolarHBondContact CB-OD1 3.28Å; I108-N110 PolarHBondContact O-N 2.82Å |
| 111 | S | 95.5 | Very high | 97.7 | Very high | 49 Ų | 49 | 42.9 Ų | 42.9 | 34% | 0.343 | 24% | 0.239 | S | C | . | . | trans | -75.7 | 134.8 | 177.3 | -176.1 | 0 | 0 | 0 | 0 | 111.1 | L109 E113 | L109-S111 VanDerWaalsContact C-N 3.32Å; S111-E113 PolarHBondContact OG-N 3.16Å | ||
| 112 | T | 94 | Very high | 97.8 | Very high | 115 Ų | 115 | 38.3 Ų | 38.3 | 71% | 0.706 | 22% | 0.215 | S | C | * | . | trans | -94.4 | -8.5 | 171.5 | 53.4 | 0 | 0 | 0 | 0 | 113.2 | P114 | T112-P114 WeakPolarHBondContact O-CD 3.48Š| ||
| 113 | E | 96.8 | Very high | 97.9 | Very high | 128 Ų | 128 | 37 Ų | 37 | 60% | 0.598 | 21% | 0.209 | S | C | * | . | trans | -66.7 | 119.3 | -178.6 | -66 | -57.2 | 136.9 | 0 | 0 | 110.5 | G39 G40 S111 | G39-E113 CarbonylContact C-O 3.53Å; G39-E113 WeakPolarHBondContact CA-O 3.44Å; G40-E113 PolarHBondContact N-O 3.43Å; S111-E113 PolarHBondContact OG-N 3.16Å | ||
| 114 | P | 97.5 | Very high | 97.9 | Very high | 101 Ų | 101 | 32.7 Ų | 32.7 | 66% | 0.656 | 19% | 0.186 | S | C | * | . | B | Isolated β-bridge | trans | -70.9 | 154.7 | 177.4 | 31.1 | -34.7 | 0 | 0 | 0 | 111.1 | T112 | T112-P114 WeakPolarHBondContact O-CD 3.48Å |
| 115 | G | 97.9 | Very high | 97.9 | Very high | 28 Ų | 28 | 32.7 Ų | 32.7 | 29% | 0.289 | 19% | 0.186 | S | C | . | . | trans | -169.4 | 164.1 | 173 | 0 | 0 | 0 | 0 | 0 | 112.5 | F38 A48 | F38-G115 VanDerWaalsContact CB-O 3.26Å; F38-G115 WeakPolarHBondContact CB-O 3.37Å; F38-G115 PolarHBondContact O-N 2.87Å; A48-G115 WeakPolarHBondContact CB-O 3.21Å | ||
| 116 | D | 98.5 | Very high | 97.9 | Very high | 58 Ų | 58 | 30.4 Ų | 30.4 | 31% | 0.31 | 18% | 0.177 | S | C | . | . | P | Polyproline II helix | trans | -88 | 135.9 | 178 | -63.5 | -28.4 | 0 | 0 | 0 | 110 | A48 K146 N148 | A48-D116 PolarHBondContact N-O 3.09Å; D116-K146 WeakPolarHBondContact OD2-CD 3.28Å; D116-K146 WeakPolarHBondContact OD2-CE 3.22Å; D116-K146 IonicContact OD2-NZ 3.57Å; D116-K146 PolarHBondContact OD2-NZ 3.42Å; D116-N148 HydrophobicContact CB-CB 4.05Å |
| 117 | P | 98.6 | Very high | 97.9 | Very high | 1 Ų | 1 | 31.1 Ų | 31.1 | 1% | 0.006 | 18% | 0.18 | C | C | . | . | P | Polyproline II helix | trans | -63.7 | 162.2 | 172.8 | 27.8 | -35.6 | 0 | 0 | 0 | 111.7 | F38 A48 Y121 I145 K146 H147 N148 | F38-P117 HydrophobicContact CD1-CB 3.81Å; F38-P117 HydrophobicContact CD1-CG 3.84Å; F38-P117 HydrophobicContact CE1-CB 4.04Å; F38-P117 HydrophobicContact CE1-CG 3.99Å; F38-P117 HydrophobicContact CG-CG 4.2Å; A48-P117 WeakPolarHBondContact O-CA 3.26Å; P117-Y121 HydrophobicContact CB-CD1 3.83Å; P117-I145 HydrophobicContact CG-CG2 3.81Å; P117-K146 WeakPolarHBondContact CD-O 3.28Å; P117-H147 CarbonylContact O-C 3.58Å; P117-H147 WeakPolarHBondContact O-CA 3.04Å; P117-H147 VanDerWaalsContact O-CB 3.3Å; P117-H147 WeakPolarHBondContact O-CB 3.5Å; P117-N148 PolarHBondContact O-N 3.06Å |
| 118 | S | 98.5 | Very high | 97.9 | Very high | 0 Ų | 0 | 30.9 Ų | 30.9 | 0% | 0 | 18% | 0.179 | C | C | . | . | P | Polyproline II helix | trans | -76.3 | 155.6 | 168.9 | 72.6 | 0 | 0 | 0 | 0 | 111 | W45 Y120 Y121 L122 N148 | W45-S118 WeakPolarHBondContact O-CB 3.47Å; W45-S118 PolarHBondContact O-OG 2.89Å; S118-Y120 PolarHBondContact O-N 3.18Å; S118-Y121 PolarHBondContact O-N 2.9Å; S118-Y121 PolarHBondContact OG-N 2.5Å; S118-Y121 VanDerWaalsContact OG-N 3.13Å; S118-L122 PolarHBondContact O-N 2.95Å; S118-N148 WeakPolarHBondContact CA-OD1 3.31Å |
| 119 | P | 98 | Very high | 97.9 | Very high | 0 Ų | 0 | 28.7 Ų | 28.7 | 0% | 0 | 17% | 0.168 | C | C | . | . | H | α-helix | trans | -59 | -33.1 | 174.2 | 24.9 | -35.2 | 0 | 0 | 0 | 111.7 | D123 H147 Y150 L151 I174 L177 | P119-D123 VanDerWaalsContact O-CB 3.31Å; P119-D123 WeakPolarHBondContact O-CB 3.43Å; P119-D123 PolarHBondContact O-N 2.86Å; P119-H147 HydrophobicContact CB-CB 4.43Å; P119-Y150 WeakPolarHBondContact CD-O 3.41Å; P119-Y150 WeakPolarHBondContact CG-O 3.37Å; P119-L151 HydrophobicContact CG-CD2 4.02Å; P119-I174 HydrophobicContact CB-CG2 3.73Å; P119-L177 HydrophobicContact CB-CD2 3.85Å; P119-L177 HydrophobicContact CB-CG 4.14Å; P119-L177 HydrophobicContact CG-CD2 4.04Å |
| 120 | Y | 97.9 | Very high | 97.9 | Very high | 5 Ų | 5 | 31 Ų | 31 | 2% | 0.02 | 18% | 0.18 | C | C | . | . | H | α-helix | trans | -61.4 | -47.6 | 174.6 | -62.7 | -68.7 | 0 | 0 | 0 | 113.2 | S118 I124 Y150 L151 G152 C154 Y157 L177 L180 | S118-Y120 PolarHBondContact O-N 3.18Å; Y120-I124 WeakPolarHBondContact O-CG1 3.31Å; Y120-I124 PolarHBondContact O-N 3.03Å; Y120-Y150 AromaticContact CD2-CD1 3.96Å; Y120-Y150 HydrophobicContact CD2-CD1 3.96Å; Y120-Y150 HydrophobicContact CD2-CE1 4.4Å; Y120-Y150 AromaticContact CE2-CD1 3.72Å; Y120-Y150 HydrophobicContact CE2-CD1 3.72Å; Y120-Y150 AromaticContact CE2-CE1 4Å; Y120-Y150 HydrophobicContact CE2-CE1 4Å; Y120-Y150 VanDerWaalsContact CE2-O 3.27Å; Y120-Y150 WeakPolarHBondContact CE2-O 3.46Å; Y120-L151 PolarHBondContact OH-O 3.22Å; Y120-G152 WeakPolarHBondContact CE2-O 3.45Å; Y120-G152 VanDerWaalsContact CZ-O 3.3Å; Y120-G152 PolarHBondContact OH-O 2.85Å; Y120-C154 HydrophobicContact CD1-CB 4.17Å; Y120-C154 HydrophobicContact CD2-CB 3.71Å; Y120-C154 HydrophobicContact CE1-CB 4.37Å; Y120-C154 HydrophobicContact CE2-CB 3.99Å; Y120-C154 HydrophobicContact CG-CB 3.82Å; Y120-Y157 AromaticContact CD1-CD1 3.36Å; Y120-Y157 HydrophobicContact CD1-CD1 3.36Å; Y120-Y157 AromaticContact CD1-CD2 3.86Å; Y120-Y157 HydrophobicContact CD1-CD2 3.86Å; Y120-Y157 AromaticContact CD1-CE1 3.67Å; Y120-Y157 HydrophobicContact CD1-CE1 3.67Å; Y120-Y157 HydrophobicContact CD1-CE2 4.17Å; Y120-Y157 AromaticContact CD1-CG 3.45Å; Y120-Y157 HydrophobicContact CD1-CG 3.45Å; Y120-Y157 VanDerWaalsContact CD1-CG 3.45Å; Y120-Y157 AromaticContact CE1-CD1 3.82Å; Y120-Y157 HydrophobicContact CE1-CD1 3.82Å; Y120-Y157 HydrophobicContact CE1-CE1 4.05Å; Y120-Y157 HydrophobicContact CE1-CG 4.32Å; Y120-Y157 HydrophobicContact CG-CD1 4.39Å; Y120-Y157 HydrophobicContact CG-CD2 4.31Å; Y120-Y157 HydrophobicContact CG-CG 4.08Å; Y120-Y157 WeakPolarHBondContact O-CD2 3.32Å; Y120-L177 HydrophobicContact CD1-CD1 4.42Å; Y120-L177 HydrophobicContact CD1-CD2 3.73Å; Y120-L177 HydrophobicContact CE1-CD2 3.63Å; Y120-L177 HydrophobicContact CG-CD2 4.28Å; Y120-L180 HydrophobicContact CE1-CD1 3.62Å |
| 121 | Y | 98.5 | Very high | 97.9 | Very high | 8 Ų | 8 | 30.8 Ų | 30.8 | 3% | 0.031 | 18% | 0.176 | C | C | . | . | H | α-helix | trans | -66.4 | -44.1 | -179.2 | -176.4 | -119.2 | 0 | 0 | 0 | 111.1 | F38 W45 T49 A50 P117 S118 D123 I124 I125 | F38-Y121 HydrophobicContact CD1-CE1 4.23Å; F38-Y121 HydrophobicContact CE1-CD1 4.28Å; F38-Y121 AromaticContact CE1-CE1 3.88Å; F38-Y121 HydrophobicContact CE1-CE1 3.88Å; W45-Y121 HydrophobicContact CB-CD2 4.27Å; W45-Y121 HydrophobicContact CB-CG 4.35Å; W45-Y121 AromaticContact CD1-CD2 3.69Å; W45-Y121 AromaticContact CD1-CE2 3.82Å; W45-Y121 AromaticContact CD2-CD2 3.35Å; W45-Y121 HydrophobicContact CD2-CD2 3.35Å; W45-Y121 HydrophobicContact CD2-CE2 4.14Å; W45-Y121 HydrophobicContact CD2-CG 4.1Å; W45-Y121 AromaticContact CE2-CD2 3.41Å; W45-Y121 VanDerWaalsContact CE2-CD2 3.41Å; W45-Y121 AromaticContact CE2-CE2 3.79Å; W45-Y121 AromaticContact CE3-CD2 3.83Å; W45-Y121 HydrophobicContact CE3-CD2 3.83Å; W45-Y121 HydrophobicContact CE3-CG 4.35Å; W45-Y121 AromaticContact CG-CD2 3.54Å; W45-Y121 HydrophobicContact CG-CD2 3.54Å; W45-Y121 HydrophobicContact CG-CE2 4.15Å; W45-Y121 HydrophobicContact CG-CG 4.1Å; W45-Y121 HydrophobicContact CH2-CD2 4.38Å; W45-Y121 AromaticContact CZ2-CD2 3.95Å; W45-Y121 HydrophobicContact CZ2-CD2 3.95Å; W45-Y121 HydrophobicContact CZ2-CE2 4.31Å; W45-Y121 HydrophobicContact CZ3-CD2 4.31Å; W45-Y121 AromaticContact NE1-CD2 3.62Å; W45-Y121 AromaticContact NE1-CE2 3.59Å; T49-Y121 HydrophobicContact CG2-CE1 4.39Å; T49-Y121 HydrophobicContact CG2-CE2 4.43Å; A50-Y121 HydrophobicContact CB-CE1 4.22Å; A50-Y121 WeakPolarHBondContact CB-OH 3.37Å; A50-Y121 PolarHBondContact N-OH 3.24Å; A50-Y121 VanDerWaalsContact N-OH 3.08Å; P117-Y121 HydrophobicContact CB-CD1 3.83Å; S118-Y121 PolarHBondContact O-N 2.9Å; S118-Y121 PolarHBondContact OG-N 2.5Å; S118-Y121 VanDerWaalsContact OG-N 3.13Å; Y121-D123 PolarHBondContact O-N 3.23Å; Y121-I124 PolarHBondContact O-N 2.95Å; Y121-I125 HydrophobicContact CD1-CD1 3.72Å; Y121-I125 HydrophobicContact CE1-CD1 3.41Å; Y121-I125 VanDerWaalsContact CE1-CD1 3.41Å; Y121-I125 HydrophobicContact CE1-CG1 4.38Å; Y121-I125 HydrophobicContact CE2-CD1 4.48Å; Y121-I125 HydrophobicContact CG-CD1 4.38Å; Y121-I125 WeakPolarHBondContact O-CG1 3.49Å; Y121-I125 PolarHBondContact O-N 3.49Å |
| 122 | L | 98.4 | Very high | 98 | Very high | 0 Ų | 0 | 29.1 Ų | 29.1 | 0% | 0 | 16% | 0.164 | C | C | . | . | H | α-helix | trans | -64.6 | -40 | 179.6 | -169.7 | 60.1 | 0 | 0 | 0 | 111.9 | S118 I124 I125 I126 I145 I174 | S118-L122 PolarHBondContact O-N 2.95Å; L122-I124 VanDerWaalsContact C-N 3.34Å; L122-I124 PolarHBondContact O-N 3.2Å; L122-I125 PolarHBondContact O-N 2.87Å; L122-I126 HydrophobicContact CD1-CD1 4.38Å; L122-I126 HydrophobicContact CG-CD1 3.91Å; L122-I126 VanDerWaalsContact O-CG1 3.32Å; L122-I126 WeakPolarHBondContact O-CG1 3.35Å; L122-I126 PolarHBondContact O-N 3.22Å; L122-I145 HydrophobicContact CD1-CB 4.01Å; L122-I145 HydrophobicContact CD1-CD1 4.03Å; L122-I145 HydrophobicContact CD1-CG2 4.16Å; L122-I145 HydrophobicContact CD2-CB 4.02Å; L122-I145 HydrophobicContact CD2-CG2 4.2Å; L122-I145 VanDerWaalsContact CD2-O 3.23Å; L122-I145 WeakPolarHBondContact CD2-O 2.99Å; L122-I174 HydrophobicContact CB-CD1 4.38Å; L122-I174 HydrophobicContact CB-CG1 4.42Å; L122-I174 HydrophobicContact CD2-CD1 3.73Å; L122-I174 HydrophobicContact CG-CD1 3.96Å |
| 123 | D | 98.2 | Very high | 98.1 | Very high | 0 Ų | 0 | 31.6 Ų | 31.6 | 0% | 0 | 17% | 0.168 | C | C | . | . | H | α-helix | trans | -58 | -43.7 | 173.6 | -176.2 | 72.7 | 0 | 0 | 0 | 112 | P119 Y121 I126 R127 Y157 H173 I174 L177 | P119-D123 VanDerWaalsContact O-CB 3.31Å; P119-D123 WeakPolarHBondContact O-CB 3.43Å; P119-D123 PolarHBondContact O-N 2.86Å; Y121-D123 PolarHBondContact O-N 3.23Å; D123-I126 PolarHBondContact O-N 3.22Å; D123-R127 WeakPolarHBondContact O-CB 3.16Å; D123-R127 VanDerWaalsContact O-CG 3.27Å; D123-R127 WeakPolarHBondContact O-CG 3.46Å; D123-R127 PolarHBondContact O-N 3Å; D123-R127 IonicContact OD1-NE 3.33Å; D123-R127 IonicContact OD2-CZ 3.24Å; D123-R127 IonicContact OD2-NE 3.27Å; D123-R127 PolarHBondContact OD2-NE 3.13Å; D123-R127 IonicContact OD2-NH2 3.51Å; D123-R127 PolarHBondContact OD2-NH2 3.36Å; D123-Y157 HydrophobicContact CB-CE2 4.13Å; D123-Y157 VanDerWaalsContact OD2-CE2 3.32Å; D123-Y157 WeakPolarHBondContact OD2-CE2 3.19Å; D123-Y157 PolarHBondContact OD2-OH 2.96Å; D123-H173 PolarHBondContact OD1-N 3.02Å; D123-I174 HydrophobicContact CB-CG1 4.01Å; D123-L177 HydrophobicContact CB-CD1 3.49Å; D123-L177 VanDerWaalsContact CB-CD1 3.49Å |
| 124 | I | 98.4 | Very high | 98.2 | Very high | 0 Ų | 0 | 25.9 Ų | 25.9 | 0% | 0 | 14% | 0.141 | C | C | . | . | H | α-helix | trans | -65.8 | -40.3 | 177.2 | -64.8 | -56.8 | 0 | 0 | 0 | 112.2 | L12 R15 W45 Y120 Y121 L122 R127 G128 Y157 V160 | L12-I124 HydrophobicContact CB-CG2 4.32Å; L12-I124 HydrophobicContact CD2-CD1 4.19Å; L12-I124 HydrophobicContact CD2-CG2 4.06Å; R15-I124 HydrophobicContact CB-CG2 4.34Å; W45-I124 HydrophobicContact CH2-CB 4.25Å; W45-I124 HydrophobicContact CH2-CG1 3.9Å; W45-I124 HydrophobicContact CH2-CG2 4.28Å; W45-I124 HydrophobicContact CZ3-CG1 4Å; Y120-I124 WeakPolarHBondContact O-CG1 3.31Å; Y120-I124 PolarHBondContact O-N 3.03Å; Y121-I124 PolarHBondContact O-N 2.95Å; L122-I124 VanDerWaalsContact C-N 3.34Å; L122-I124 PolarHBondContact O-N 3.2Å; I124-R127 PolarHBondContact O-N 3.36Å; I124-G128 PolarHBondContact O-N 3.06Å; I124-Y157 HydrophobicContact CD1-CD2 3.8Å; I124-Y157 HydrophobicContact CD1-CE2 3.73Å; I124-Y157 HydrophobicContact CG1-CD2 3.65Å; I124-Y157 HydrophobicContact CG1-CE2 3.87Å; I124-V160 HydrophobicContact CD1-CB 4.14Å; I124-V160 HydrophobicContact CD1-CG1 3.71Å |
| 125 | I | 98.7 | Very high | 98.2 | Very high | 0 Ų | 0 | 22.6 Ų | 22.6 | 0% | 0 | 12% | 0.12 | C | C | . | . | H | α-helix | trans | -58.6 | -50 | 174 | -68.8 | 172.9 | 0 | 0 | 0 | 109.7 | L11 F38 Y121 L122 R127 G128 A129 L142 | L11-I125 HydrophobicContact CD1-CG2 3.79Å; F38-I125 HydrophobicContact CE1-CD1 3.91Å; F38-I125 HydrophobicContact CZ-CD1 4.24Å; Y121-I125 HydrophobicContact CD1-CD1 3.72Å; Y121-I125 HydrophobicContact CE1-CD1 3.41Å; Y121-I125 VanDerWaalsContact CE1-CD1 3.41Å; Y121-I125 HydrophobicContact CE1-CG1 4.38Å; Y121-I125 HydrophobicContact CE2-CD1 4.48Å; Y121-I125 HydrophobicContact CG-CD1 4.38Å; Y121-I125 WeakPolarHBondContact O-CG1 3.49Å; Y121-I125 PolarHBondContact O-N 3.49Å; L122-I125 PolarHBondContact O-N 2.87Å; I125-R127 PolarHBondContact O-N 3.41Å; I125-G128 PolarHBondContact O-N 2.93Å; I125-A129 WeakPolarHBondContact O-CB 3.42Å; I125-A129 PolarHBondContact O-N 3Å; I125-L142 HydrophobicContact CG2-CD1 4.09Å; I125-L142 HydrophobicContact CG2-CD2 4.16Å |
| 126 | I | 98.6 | Very high | 98.2 | Very high | 0 Ų | 0 | 26.5 Ų | 26.5 | 0% | 0 | 13% | 0.13 | C | C | . | . | H | α-helix | trans | -65.6 | -41.2 | -177.4 | -64.4 | 161.2 | 0 | 0 | 0 | 111.2 | L122 D123 G128 A129 I130 L142 K143 H173 I174 | L122-I126 HydrophobicContact CD1-CD1 4.38Å; L122-I126 HydrophobicContact CG-CD1 3.91Å; L122-I126 VanDerWaalsContact O-CG1 3.32Å; L122-I126 WeakPolarHBondContact O-CG1 3.35Å; L122-I126 PolarHBondContact O-N 3.22Å; D123-I126 PolarHBondContact O-N 3.22Å; I126-G128 VanDerWaalsContact C-N 3.32Å; I126-G128 PolarHBondContact O-N 3.25Å; I126-A129 PolarHBondContact O-N 3.24Å; I126-I130 HydrophobicContact CG2-CD1 3.76Å; I126-I130 HydrophobicContact CG2-CG1 4.41Å; I126-I130 WeakPolarHBondContact O-CG1 3.28Å; I126-I130 PolarHBondContact O-N 3.49Å; I126-L142 HydrophobicContact CG1-CB 4.17Å; I126-K143 HydrophobicContact CD1-CG 3.94Å; I126-K143 HydrophobicContact CG1-CG 4.44Å; I126-K143 HydrophobicContact CG2-CG 4.36Å; I126-H173 HydrophobicContact CB-CB 4.08Å; I126-H173 HydrophobicContact CD1-CB 4.38Å; I126-H173 HydrophobicContact CG2-CB 3.56Å; I126-I174 HydrophobicContact CD1-CD1 3.77Å; I126-I174 HydrophobicContact CD1-CG1 4.46Å |
| 127 | R | 98.3 | Very high | 98.2 | Very high | 15 Ų | 15 | 27.1 Ų | 27.1 | 6% | 0.057 | 14% | 0.14 | C | C | . | . | H | α-helix | trans | -57.2 | -46 | 172.8 | -73 | 176.1 | -174.4 | -96.9 | 7.1 | 111.6 | L12 D123 I124 I125 A129 I130 Q131 E168 R169 M171 | L12-R127 HydrophobicContact CD1-CB 4.09Å; L12-R127 HydrophobicContact CD2-CB 4.34Å; D123-R127 WeakPolarHBondContact O-CB 3.16Å; D123-R127 VanDerWaalsContact O-CG 3.27Å; D123-R127 WeakPolarHBondContact O-CG 3.46Å; D123-R127 PolarHBondContact O-N 3Å; D123-R127 IonicContact OD1-NE 3.33Å; D123-R127 IonicContact OD2-CZ 3.24Å; D123-R127 IonicContact OD2-NE 3.27Å; D123-R127 PolarHBondContact OD2-NE 3.13Å; D123-R127 IonicContact OD2-NH2 3.51Å; D123-R127 PolarHBondContact OD2-NH2 3.36Å; I124-R127 PolarHBondContact O-N 3.36Å; I125-R127 PolarHBondContact O-N 3.41Å; R127-A129 VanDerWaalsContact C-N 3.34Å; R127-I130 PolarHBondContact O-N 2.99Å; R127-Q131 VanDerWaalsContact O-CB 3.28Å; R127-Q131 WeakPolarHBondContact O-CB 3.47Å; R127-Q131 PolarHBondContact O-N 3.43Å; R127-E168 PolarHBondContact NH1-O 2.75Å; R127-R169 PolarHBondContact NH2-O 2.58Å; R127-M171 PolarHBondContact NH2-O 3.17Å |
| 128 | G | 98.4 | Very high | 98.2 | Very high | 0 Ų | 0 | 27.6 Ų | 27.6 | 0% | 0 | 14% | 0.141 | C | C | . | . | H | α-helix | trans | -63.8 | -39.9 | 177.3 | 0 | 0 | 0 | 0 | 0 | 112.8 | I124 I125 I126 S132 | I124-G128 PolarHBondContact O-N 3.06Å; I125-G128 PolarHBondContact O-N 2.93Å; I126-G128 VanDerWaalsContact C-N 3.32Å; I126-G128 PolarHBondContact O-N 3.25Å; G128-S132 VanDerWaalsContact O-CB 3.28Å; G128-S132 WeakPolarHBondContact O-CB 3.35Å; G128-S132 PolarHBondContact O-N 3.33Å; G128-S132 PolarHBondContact O-OG 2.86Å |
| 129 | A | 98.6 | Very high | 98.2 | Very high | 0 Ų | 0 | 27.9 Ų | 27.9 | 0% | 0 | 14% | 0.143 | C | C | . | . | H | α-helix | trans | -63.2 | -43.3 | 177.1 | 0 | 0 | 0 | 0 | 0 | 111.9 | L11 I125 I126 R127 Q133 L134 I139 L142 | L11-A129 HydrophobicContact CD1-CB 4.45Å; I125-A129 WeakPolarHBondContact O-CB 3.42Å; I125-A129 PolarHBondContact O-N 3Å; I126-A129 PolarHBondContact O-N 3.24Å; R127-A129 VanDerWaalsContact C-N 3.34Å; A129-Q133 PolarHBondContact O-N 3.41Å; A129-L134 HydrophobicContact CB-CB 4.45Å; A129-L134 HydrophobicContact CB-CD2 4.14Å; A129-L134 PolarHBondContact O-N 3.26Å; A129-I139 HydrophobicContact CB-CG1 4.02Å; A129-L142 HydrophobicContact CB-CD1 3.68Å |
| 130 | I | 98.3 | Very high | 98.2 | Very high | 64 Ų | 64 | 31 Ų | 31 | 33% | 0.328 | 16% | 0.159 | S | C | . | . | H | α-helix | trans | -68 | -49.5 | 176.2 | -68.8 | 165.7 | 0 | 0 | 0 | 111.1 | I126 R127 S132 Q133 I139 H173 | I126-I130 HydrophobicContact CG2-CD1 3.76Å; I126-I130 HydrophobicContact CG2-CG1 4.41Å; I126-I130 WeakPolarHBondContact O-CG1 3.28Å; I126-I130 PolarHBondContact O-N 3.49Å; R127-I130 PolarHBondContact O-N 2.99Å; I130-S132 PolarHBondContact O-N 2.94Å; I130-Q133 PolarHBondContact O-N 3.17Å; I130-I139 HydrophobicContact CD1-CG2 4.41Å; I130-I139 HydrophobicContact CG1-CD1 3.95Å; I130-I139 HydrophobicContact CG1-CG2 3.99Å; I130-H173 WeakPolarHBondContact CD1-CE1 3.05Å; I130-H173 WeakPolarHBondContact CD1-NE2 3.47Å |
| 131 | Q | 97.9 | Very high | 98.2 | Very high | 75 Ų | 75 | 35.7 Ų | 35.7 | 35% | 0.35 | 18% | 0.182 | S | C | . | . | H | α-helix | trans | -56.3 | -39.5 | 179.8 | -179.2 | -176.3 | 79.1 | 0 | 0 | 111.6 | L12 E14 R127 Q133 | L12-Q131 HydrophobicContact CD1-CB 4.29Å; E14-Q131 PolarHBondContact OE1-NE2 3.49Å; E14-Q131 PolarHBondContact OE2-NE2 2.89Å; R127-Q131 VanDerWaalsContact O-CB 3.28Å; R127-Q131 WeakPolarHBondContact O-CB 3.47Å; R127-Q131 PolarHBondContact O-N 3.43Å; Q131-Q133 VanDerWaalsContact C-N 3.29Å |
| 132 | S | 97.4 | Very high | 98.2 | Very high | 13 Ų | 13 | 35.6 Ų | 35.6 | 9% | 0.091 | 18% | 0.181 | C | C | . | . | T | Hydrogen-bonded Turn | trans | -84.7 | -3.3 | -178.7 | -50.7 | 0 | 0 | 0 | 0 | 113.5 | L11 I28 T63 G128 I130 | L11-S132 PolarHBondContact O-OG 2.89Å; I28-S132 WeakPolarHBondContact CD1-O 3.26Å; T63-S132 VanDerWaalsContact CG2-CB 3.49Å; T63-S132 WeakPolarHBondContact CG2-OG 3.41Å; G128-S132 VanDerWaalsContact O-CB 3.28Å; G128-S132 WeakPolarHBondContact O-CB 3.35Å; G128-S132 PolarHBondContact O-N 3.33Å; G128-S132 PolarHBondContact O-OG 2.86Å; I130-S132 PolarHBondContact O-N 2.94Å |
| 133 | Q | 97.4 | Very high | 98.2 | Very high | 168 Ų | 168 | 39.7 Ų | 39.7 | 79% | 0.785 | 20% | 0.199 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 60.8 | 45.4 | 179.8 | -51.9 | 176.3 | 26.3 | 0 | 0 | 113 | A129 I130 Q131 | A129-Q133 PolarHBondContact O-N 3.41Å; I130-Q133 PolarHBondContact O-N 3.17Å; Q131-Q133 VanDerWaalsContact C-N 3.29Å |
| 134 | L | 98.3 | Very high | 98.1 | Very high | 7 Ų | 7 | 47.4 Ų | 47.4 | 4% | 0.037 | 24% | 0.235 | C | C | . | . | trans | -60.1 | 153.1 | 166.9 | -85.8 | 66.6 | 0 | 0 | 0 | 109.6 | I28 M61 A129 Q136 Y138 I139 | I28-L134 HydrophobicContact CD1-CD1 3.4Å; I28-L134 VanDerWaalsContact CD1-CD1 3.4Å; I28-L134 HydrophobicContact CD1-CG 4.33Å; I28-L134 HydrophobicContact CG1-CD1 4.24Å; I28-L134 HydrophobicContact CG2-CG 4.42Å; M61-L134 HydrophobicContact CB-CD2 4.01Å; A129-L134 HydrophobicContact CB-CB 4.45Å; A129-L134 HydrophobicContact CB-CD2 4.14Å; A129-L134 PolarHBondContact O-N 3.26Å; L134-Q136 PolarHBondContact O-N 3.42Å; L134-Y138 HydrophobicContact CD2-CD1 3.64Å; L134-Y138 HydrophobicContact CD2-CE1 3.85Å; L134-I139 HydrophobicContact CB-CD1 4.44Å; L134-I139 HydrophobicContact CB-CG1 4.19Å; L134-I139 WeakPolarHBondContact O-CD1 3.5Å | ||
| 135 | P | 97.8 | Very high | 98.1 | Very high | 32 Ų | 32 | 49.2 Ų | 49.2 | 21% | 0.208 | 25% | 0.245 | C | C | . | . | trans | -52.7 | 138.3 | 176.9 | -27.8 | 36.3 | 0 | 0 | 0 | 112.1 | M61 F95 S137 Y138 I139 | M61-P135 HydrophobicContact CE-CG 3.56Å; M61-P135 HydrophobicContact SD-CG 3.76Å; F95-P135 HydrophobicContact CE1-CG 4.07Å; F95-P135 HydrophobicContact CE2-CG 4.18Å; F95-P135 HydrophobicContact CZ-CG 3.66Å; P135-S137 PolarHBondContact O-N 3.5Å; P135-S137 VanDerWaalsContact O-N 3.17Å; P135-Y138 WeakPolarHBondContact O-CB 3.39Å; P135-Y138 PolarHBondContact O-N 2.94Å; P135-I139 PolarHBondContact O-N 3.32Å; P135-I139 VanDerWaalsContact O-N 3.08Å | ||
| 136 | Q | 98.2 | Very high | 98.1 | Very high | 110 Ų | 110 | 56.1 Ų | 56.1 | 51% | 0.514 | 28% | 0.275 | S | S | . | . | H | α-helix | trans | -55.7 | -38.1 | -176.3 | -173.2 | 57.2 | 54.1 | 0 | 0 | 112.2 | L134 Y138 I139 D140 | L134-Q136 PolarHBondContact O-N 3.42Å; Q136-Y138 VanDerWaalsContact C-N 3.3Å; Q136-Y138 PolarHBondContact O-N 3.38Å; Q136-I139 WeakPolarHBondContact O-CB 3.35Å; Q136-I139 PolarHBondContact O-N 3.19Å; Q136-D140 PolarHBondContact NE2-OD1 3.26Å; Q136-D140 PolarHBondContact NE2-OD2 3.15Å; Q136-D140 VanDerWaalsContact O-CG 3.24Å; Q136-D140 PolarHBondContact O-N 3.47Å |
| 137 | S | 98 | Very high | 98.1 | Very high | 72 Ų | 72 | 58.1 Ų | 58.1 | 50% | 0.503 | 28% | 0.284 | S | S | . | . | H | α-helix | trans | -58.5 | -39.3 | 175.4 | 52.2 | 0 | 0 | 0 | 0 | 113.1 | P135 D140 Q141 | P135-S137 PolarHBondContact O-N 3.5Å; P135-S137 VanDerWaalsContact O-N 3.17Å; S137-D140 PolarHBondContact O-N 2.94Å; S137-Q141 WeakPolarHBondContact O-CG 3.23Å; S137-Q141 PolarHBondContact O-N 2.9Å; S137-Q141 VanDerWaalsContact O-N 3.09Å |
| 138 | Y | 98.4 | Very high | 98.1 | Very high | 10 Ų | 10 | 60.6 Ų | 60.6 | 4% | 0.039 | 30% | 0.298 | C | S | . | . | H | α-helix | trans | -73.2 | -38 | 176.8 | -164.7 | -92.5 | 0 | 0 | 0 | 111.3 | Y59 M61 L134 P135 Q136 D140 Q141 L142 | Y59-Y138 HydrophobicContact CE2-CD2 4.21Å; Y59-Y138 HydrophobicContact CE2-CE2 4.4Å; M61-Y138 HydrophobicContact CB-CD1 4.09Å; M61-Y138 HydrophobicContact CB-CD2 4.1Å; M61-Y138 HydrophobicContact CB-CE1 3.89Å; M61-Y138 HydrophobicContact CB-CE2 3.92Å; M61-Y138 HydrophobicContact CB-CG 4.16Å; M61-Y138 HydrophobicContact CG-CD2 3.91Å; M61-Y138 HydrophobicContact CG-CE2 3.95Å; M61-Y138 HydrophobicContact CG-CG 4.27Å; M61-Y138 PolarHBondContact N-OH 3.44Å; M61-Y138 VanDerWaalsContact N-OH 3.09Å; M61-Y138 PolarHBondContact O-OH 3.39Å; M61-Y138 HydrophobicContact SD-CD2 4.11Å; M61-Y138 HydrophobicContact SD-CG 4.16Å; L134-Y138 HydrophobicContact CD2-CD1 3.64Å; L134-Y138 HydrophobicContact CD2-CE1 3.85Å; P135-Y138 WeakPolarHBondContact O-CB 3.39Å; P135-Y138 PolarHBondContact O-N 2.94Å; Q136-Y138 VanDerWaalsContact C-N 3.3Å; Q136-Y138 PolarHBondContact O-N 3.38Å; Y138-D140 VanDerWaalsContact C-N 3.28Å; Y138-D140 PolarHBondContact O-N 3.33Å; Y138-Q141 PolarHBondContact O-N 3.46Å; Y138-L142 HydrophobicContact CD1-CD1 3.93Å; Y138-L142 HydrophobicContact CD1-CG 4.13Å; Y138-L142 HydrophobicContact CE1-CD1 3.94Å; Y138-L142 HydrophobicContact CE1-CD2 4.22Å; Y138-L142 HydrophobicContact CE1-CG 4.08Å; Y138-L142 WeakPolarHBondContact O-CG 3.44Å; Y138-L142 PolarHBondContact O-N 3.09Å |
| 139 | I | 98.6 | Very high | 98 | Very high | 6 Ų | 6 | 62.4 Ų | 62.4 | 3% | 0.031 | 32% | 0.317 | C | S | . | . | H | α-helix | trans | -61.1 | -39.1 | 173.5 | -66.8 | 169.1 | 0 | 0 | 0 | 110.9 | A129 I130 L134 P135 Q136 L142 K143 | A129-I139 HydrophobicContact CB-CG1 4.02Å; I130-I139 HydrophobicContact CD1-CG2 4.41Å; I130-I139 HydrophobicContact CG1-CD1 3.95Å; I130-I139 HydrophobicContact CG1-CG2 3.99Å; L134-I139 HydrophobicContact CB-CD1 4.44Å; L134-I139 HydrophobicContact CB-CG1 4.19Å; L134-I139 WeakPolarHBondContact O-CD1 3.5Å; P135-I139 PolarHBondContact O-N 3.32Å; P135-I139 VanDerWaalsContact O-N 3.08Å; Q136-I139 WeakPolarHBondContact O-CB 3.35Å; Q136-I139 PolarHBondContact O-N 3.19Å; I139-L142 PolarHBondContact O-N 3.31Å; I139-K143 WeakPolarHBondContact O-CG 3.3Å; I139-K143 PolarHBondContact O-N 3.35Å; I139-K143 VanDerWaalsContact O-N 3.16Å |
| 140 | D | 98.3 | Very high | 97.9 | Very high | 65 Ų | 65 | 65.9 Ų | 65.9 | 35% | 0.348 | 33% | 0.33 | S | S | . | . | H | α-helix | trans | -70.3 | -40.7 | 178.9 | -65.5 | -26.5 | 0 | 0 | 0 | 111.6 | Q136 S137 Y138 L142 K143 E144 | Q136-D140 PolarHBondContact NE2-OD1 3.26Å; Q136-D140 PolarHBondContact NE2-OD2 3.15Å; Q136-D140 VanDerWaalsContact O-CG 3.24Å; Q136-D140 PolarHBondContact O-N 3.47Å; S137-D140 PolarHBondContact O-N 2.94Å; Y138-D140 VanDerWaalsContact C-N 3.28Å; Y138-D140 PolarHBondContact O-N 3.33Å; D140-L142 VanDerWaalsContact C-N 3.3Å; D140-L142 PolarHBondContact O-N 3.35Å; D140-K143 WeakPolarHBondContact O-CB 3.15Å; D140-K143 PolarHBondContact O-N 2.94Å; D140-K143 VanDerWaalsContact O-N 3.08Å; D140-K143 IonicContact OD1-NZ 3.44Å; D140-K143 PolarHBondContact OD1-NZ 2.99Å; D140-E144 PolarHBondContact O-N 3.22Å |
| 141 | Q | 98.1 | Very high | 97.7 | Very high | 105 Ų | 105 | 66 Ų | 66 | 49% | 0.491 | 33% | 0.331 | S | S | . | . | H | α-helix | trans | -56.8 | -41.5 | 169.6 | -72.2 | 171.6 | -5 | 0 | 0 | 112.4 | S137 Y138 K143 E144 | S137-Q141 WeakPolarHBondContact O-CG 3.23Å; S137-Q141 PolarHBondContact O-N 2.9Å; S137-Q141 VanDerWaalsContact O-N 3.09Å; Y138-Q141 PolarHBondContact O-N 3.46Å; Q141-K143 VanDerWaalsContact C-N 3.29Å; Q141-K143 PolarHBondContact O-N 3Å; Q141-E144 PolarHBondContact O-N 2.92Å |
| 142 | L | 98.5 | Very high | 97.5 | Very high | 5 Ų | 5 | 63.9 Ų | 63.9 | 3% | 0.026 | 33% | 0.329 | C | S | . | . | H | α-helix | trans | -63.3 | -34.4 | 176.6 | -70.5 | 174.9 | 0 | 0 | 0 | 112.7 | L36 I125 I126 A129 Y138 I139 D140 E144 I145 | L36-L142 HydrophobicContact CD2-CD2 3.67Å; I125-L142 HydrophobicContact CG2-CD1 4.09Å; I125-L142 HydrophobicContact CG2-CD2 4.16Å; I126-L142 HydrophobicContact CG1-CB 4.17Å; A129-L142 HydrophobicContact CB-CD1 3.68Å; Y138-L142 HydrophobicContact CD1-CD1 3.93Å; Y138-L142 HydrophobicContact CD1-CG 4.13Å; Y138-L142 HydrophobicContact CE1-CD1 3.94Å; Y138-L142 HydrophobicContact CE1-CD2 4.22Å; Y138-L142 HydrophobicContact CE1-CG 4.08Å; Y138-L142 WeakPolarHBondContact O-CG 3.44Å; Y138-L142 PolarHBondContact O-N 3.09Å; I139-L142 PolarHBondContact O-N 3.31Å; D140-L142 VanDerWaalsContact C-N 3.3Å; D140-L142 PolarHBondContact O-N 3.35Å; L142-E144 VanDerWaalsContact C-N 3.29Å; L142-E144 PolarHBondContact O-N 3.39Å; L142-I145 HydrophobicContact CB-CD1 4.48Å; L142-I145 HydrophobicContact CD2-CD1 3.78Å; L142-I145 WeakPolarHBondContact O-CB 3.32Å; L142-I145 PolarHBondContact O-N 3.37Å |
| 143 | K | 97.5 | Very high | 97.3 | Very high | 87 Ų | 87 | 70.8 Ų | 70.8 | 38% | 0.378 | 36% | 0.358 | S | S | . | . | H | α-helix | trans | -72.3 | -21.5 | 177.9 | -70.8 | 169 | -174.3 | 162 | 0 | 113.2 | I126 I139 D140 Q141 I145 | I126-K143 HydrophobicContact CD1-CG 3.94Å; I126-K143 HydrophobicContact CG1-CG 4.44Å; I126-K143 HydrophobicContact CG2-CG 4.36Å; I139-K143 WeakPolarHBondContact O-CG 3.3Å; I139-K143 PolarHBondContact O-N 3.35Å; I139-K143 VanDerWaalsContact O-N 3.16Å; D140-K143 WeakPolarHBondContact O-CB 3.15Å; D140-K143 PolarHBondContact O-N 2.94Å; D140-K143 VanDerWaalsContact O-N 3.08Å; D140-K143 IonicContact OD1-NZ 3.44Å; D140-K143 PolarHBondContact OD1-NZ 2.99Å; Q141-K143 VanDerWaalsContact C-N 3.29Å; Q141-K143 PolarHBondContact O-N 3Å; K143-I145 VanDerWaalsContact C-N 3.29Å |
| 144 | E | 97.5 | Very high | 97.2 | Very high | 161 Ų | 161 | 62.9 Ų | 62.9 | 75% | 0.752 | 32% | 0.321 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -80.2 | -10.2 | 177.3 | -68.7 | 176.8 | 178.6 | 0 | 0 | 113 | D140 Q141 L142 K146 | D140-E144 PolarHBondContact O-N 3.22Å; Q141-E144 PolarHBondContact O-N 2.92Å; L142-E144 VanDerWaalsContact C-N 3.29Å; L142-E144 PolarHBondContact O-N 3.39Å; E144-K146 PolarHBondContact O-N 3.09Å |
| 145 | I | 98.2 | Very high | 97.2 | Very high | 39 Ų | 39 | 67 Ų | 67 | 20% | 0.2 | 34% | 0.343 | C | S | . | . | S | Bend | trans | -63.6 | 123.8 | 178 | -64.5 | 165.1 | 0 | 0 | 0 | 110.1 | L36 F38 P117 L122 L142 K143 | L36-I145 HydrophobicContact CD2-CD1 4.46Å; F38-I145 HydrophobicContact CD2-CG2 4.39Å; F38-I145 HydrophobicContact CE2-CD1 3.63Å; F38-I145 HydrophobicContact CE2-CG1 4.38Å; F38-I145 HydrophobicContact CE2-CG2 4.05Å; F38-I145 HydrophobicContact CZ-CD1 3.82Å; F38-I145 HydrophobicContact CZ-CG2 4.42Å; P117-I145 HydrophobicContact CG-CG2 3.81Å; L122-I145 HydrophobicContact CD1-CB 4.01Å; L122-I145 HydrophobicContact CD1-CD1 4.03Å; L122-I145 HydrophobicContact CD1-CG2 4.16Å; L122-I145 HydrophobicContact CD2-CB 4.02Å; L122-I145 HydrophobicContact CD2-CG2 4.2Å; L122-I145 VanDerWaalsContact CD2-O 3.23Å; L122-I145 WeakPolarHBondContact CD2-O 2.99Å; L142-I145 HydrophobicContact CB-CD1 4.48Å; L142-I145 HydrophobicContact CD2-CD1 3.78Å; L142-I145 WeakPolarHBondContact O-CB 3.32Å; L142-I145 PolarHBondContact O-N 3.37Å; K143-I145 VanDerWaalsContact C-N 3.29Å |
| 146 | K | 97.9 | Very high | 97.1 | Very high | 145 Ų | 145 | 66.9 Ų | 66.9 | 63% | 0.63 | 34% | 0.341 | S | S | * | . | trans | -64 | 134.5 | 173.3 | -176.5 | -176.6 | 173.8 | -132.9 | 0 | 110.6 | D116 P117 E144 | D116-K146 WeakPolarHBondContact OD2-CD 3.28Å; D116-K146 WeakPolarHBondContact OD2-CE 3.22Å; D116-K146 IonicContact OD2-NZ 3.57Å; D116-K146 PolarHBondContact OD2-NZ 3.42Å; P117-K146 WeakPolarHBondContact CD-O 3.28Å; E144-K146 PolarHBondContact O-N 3.09Å | ||
| 147 | H | 98.2 | Very high | 97 | Very high | 41 Ų | 41 | 61.7 Ų | 61.7 | 19% | 0.19 | 32% | 0.316 | C | S | . | . | trans | -108.8 | 158.7 | 171.2 | 62 | 57.9 | 0 | 0 | 0 | 112.3 | P117 P119 G149 D176 | P117-H147 CarbonylContact O-C 3.58Å; P117-H147 WeakPolarHBondContact O-CA 3.04Å; P117-H147 VanDerWaalsContact O-CB 3.3Å; P117-H147 WeakPolarHBondContact O-CB 3.5Å; P119-H147 HydrophobicContact CB-CB 4.43Å; H147-G149 PolarHBondContact ND1-N 2.87Å; H147-G149 PolarHBondContact O-N 3.47Å; H147-D176 IonicContact CE1-OD2 3.77Å; H147-D176 PolarHBondContact CE1-OD2 3.17Å; H147-D176 VanDerWaalsContact CE1-OD2 3.27Å; H147-D176 IonicContact NE2-OD2 2.79Å | ||
| 148 | N | 97.9 | Very high | 96.9 | Very high | 68 Ų | 68 | 62.4 Ų | 62.4 | 36% | 0.364 | 31% | 0.313 | S | S | . | . | trans | -75 | -5.1 | -177.8 | 72.1 | 8.7 | 0 | 0 | 0 | 115 | F46 G47 D116 P117 S118 Y150 | F46-N148 PolarHBondContact O-ND2 3.08Å; G47-N148 VanDerWaalsContact CA-ND2 3.35Å; G47-N148 WeakPolarHBondContact CA-ND2 3.4Å; D116-N148 HydrophobicContact CB-CB 4.05Å; P117-N148 PolarHBondContact O-N 3.06Å; S118-N148 WeakPolarHBondContact CA-OD1 3.31Å; N148-Y150 VanDerWaalsContact C-N 3.31Å; N148-Y150 PolarHBondContact O-N 3.17Å; N148-Y150 WeakPolarHBondContact OD1-CB 3.41Å; N148-Y150 PolarHBondContact OD1-N 3.36Å | ||
| 149 | G | 96.8 | Very high | 96.8 | Very high | 37 Ų | 37 | 66 Ų | 66 | 38% | 0.381 | 33% | 0.333 | S | S | . | . | trans | 75 | 14.2 | 177.4 | 0 | 0 | 0 | 0 | 0 | 114.8 | H147 L151 | H147-G149 PolarHBondContact ND1-N 2.87Å; H147-G149 PolarHBondContact O-N 3.47Å; G149-L151 PolarHBondContact O-N 2.92Å | ||
| 150 | Y | 96.6 | Very high | 96.7 | Very high | 73 Ų | 73 | 65.7 Ų | 65.7 | 29% | 0.286 | 33% | 0.331 | S | S | . | . | trans | -65.2 | 114 | 174.6 | -179.9 | -90.6 | 0 | 0 | 0 | 111.1 | F46 P119 Y120 N148 G152 K153 | F46-Y150 HydrophobicContact CB-CD1 3.39Å; F46-Y150 HydrophobicContact CB-CD2 3.94Å; F46-Y150 HydrophobicContact CB-CE1 3.41Å; F46-Y150 VanDerWaalsContact CB-CE1 3.41Å; F46-Y150 HydrophobicContact CB-CE2 3.94Å; F46-Y150 HydrophobicContact CB-CG 3.67Å; F46-Y150 AromaticContact CD1-CE1 3.96Å; F46-Y150 HydrophobicContact CD1-CE1 3.96Å; F46-Y150 AromaticContact CD1-CE2 3.91Å; F46-Y150 HydrophobicContact CD1-CE2 3.91Å; F46-Y150 AromaticContact CD1-CZ 3.49Å; F46-Y150 VanDerWaalsContact CD1-CZ 3.49Å; F46-Y150 WeakPolarHBondContact CD1-OH 3.45Å; F46-Y150 HydrophobicContact CD2-CD1 4.3Å; F46-Y150 AromaticContact CD2-CE1 3.6Å; F46-Y150 HydrophobicContact CD2-CE1 3.6Å; F46-Y150 AromaticContact CD2-CZ 3.97Å; F46-Y150 HydrophobicContact CE2-CE1 4.37Å; F46-Y150 AromaticContact CG-CD1 3.92Å; F46-Y150 HydrophobicContact CG-CD1 3.92Å; F46-Y150 AromaticContact CG-CE1 3.37Å; F46-Y150 HydrophobicContact CG-CE1 3.37Å; F46-Y150 HydrophobicContact CG-CE2 4.04Å; F46-Y150 HydrophobicContact CG-CG 4.47Å; F46-Y150 AromaticContact CG-CZ 3.42Å; F46-Y150 VanDerWaalsContact CG-CZ 3.42Å; P119-Y150 WeakPolarHBondContact CD-O 3.41Å; P119-Y150 WeakPolarHBondContact CG-O 3.37Å; Y120-Y150 AromaticContact CD2-CD1 3.96Å; Y120-Y150 HydrophobicContact CD2-CD1 3.96Å; Y120-Y150 HydrophobicContact CD2-CE1 4.4Å; Y120-Y150 AromaticContact CE2-CD1 3.72Å; Y120-Y150 HydrophobicContact CE2-CD1 3.72Å; Y120-Y150 AromaticContact CE2-CE1 4Å; Y120-Y150 HydrophobicContact CE2-CE1 4Å; Y120-Y150 VanDerWaalsContact CE2-O 3.27Å; Y120-Y150 WeakPolarHBondContact CE2-O 3.46Å; N148-Y150 VanDerWaalsContact C-N 3.31Å; N148-Y150 PolarHBondContact O-N 3.17Å; N148-Y150 WeakPolarHBondContact OD1-CB 3.41Å; N148-Y150 PolarHBondContact OD1-N 3.36Å; Y150-G152 VanDerWaalsContact CE1-C 3.46Å; Y150-G152 VanDerWaalsContact CE1-O 3.29Å; Y150-G152 WeakPolarHBondContact CE1-O 3.27Å; Y150-G152 VanDerWaalsContact CZ-CA 3.49Å; Y150-K153 PolarHBondContact OH-O 3.41Å | ||
| 151 | L | 93.9 | Very high | 96.6 | Very high | 67 Ų | 67 | 62.9 Ų | 62.9 | 35% | 0.351 | 32% | 0.316 | S | S | . | . | trans | -115.8 | 18.4 | 178.5 | -62.5 | 175.8 | 0 | 0 | 0 | 112.8 | P119 Y120 G149 D176 L177 | P119-L151 HydrophobicContact CG-CD2 4.02Å; Y120-L151 PolarHBondContact OH-O 3.22Å; G149-L151 PolarHBondContact O-N 2.92Å; L151-D176 HydrophobicContact CD2-CB 4.3Å; L151-L177 HydrophobicContact CD2-CD2 4.05Å | ||
| 152 | G | 93.8 | Very high | 96.5 | Very high | 30 Ų | 30 | 62 Ų | 62 | 31% | 0.309 | 32% | 0.315 | S | S | . | . | S | Bend | trans | -77.5 | 178.1 | 173.9 | 0 | 0 | 0 | 0 | 0 | 112.6 | Y120 Y150 C154 | Y120-G152 WeakPolarHBondContact CE2-O 3.45Å; Y120-G152 VanDerWaalsContact CZ-O 3.3Å; Y120-G152 PolarHBondContact OH-O 2.85Å; Y150-G152 VanDerWaalsContact CE1-C 3.46Å; Y150-G152 VanDerWaalsContact CE1-O 3.29Å; Y150-G152 WeakPolarHBondContact CE1-O 3.27Å; Y150-G152 VanDerWaalsContact CZ-CA 3.49Å; G152-C154 PolarHBondContact O-N 2.82Å |
| 153 | K | 93.7 | Very high | 96.3 | Very high | 158 Ų | 158 | 66.4 Ų | 66.4 | 69% | 0.687 | 34% | 0.338 | S | S | * | . | trans | -64.1 | 119.8 | -176.8 | -177.7 | 174.5 | 176 | 176.2 | 0 | 112.2 | F46 Y150 N155 | F46-K153 WeakPolarHBondContact CE2-O 3.43Å; Y150-K153 PolarHBondContact OH-O 3.41Å; K153-N155 WeakPolarHBondContact CE-OD1 3.47Å | ||
| 154 | C | 96.2 | Very high | 96.2 | Very high | 3 Ų | 3 | 62.5 Ų | 62.5 | 2% | 0.02 | 32% | 0.322 | C | S | . | . | trans | -113.8 | 100.2 | 172.2 | -176.2 | 0 | 0 | 0 | 0 | 112.1 | N44 F46 Y120 G152 L156 Y157 M158 | N44-C154 PolarHBondContact O-SG 2.79Å; F46-C154 HydrophobicContact CD2-CB 4.1Å; F46-C154 HydrophobicContact CE2-CB 4.16Å; Y120-C154 HydrophobicContact CD1-CB 4.17Å; Y120-C154 HydrophobicContact CD2-CB 3.71Å; Y120-C154 HydrophobicContact CE1-CB 4.37Å; Y120-C154 HydrophobicContact CE2-CB 3.99Å; Y120-C154 HydrophobicContact CG-CB 3.82Å; G152-C154 PolarHBondContact O-N 2.82Å; C154-L156 PolarHBondContact O-N 3.16Å; C154-Y157 PolarHBondContact O-N 3.25Å; C154-Y157 WeakPolarHBondContact SG-CB 3.29Å; C154-M158 WeakPolarHBondContact O-CG 3.32Å; C154-M158 PolarHBondContact O-N 3.22Å | ||
| 155 | N | 96.7 | Very high | 96 | Very high | 94 Ų | 94 | 57.7 Ų | 57.7 | 50% | 0.503 | 30% | 0.304 | S | S | . | . | H | α-helix | trans | -63.1 | -41.5 | -178.1 | -73 | -28.1 | 0 | 0 | 0 | 113.1 | K153 Y157 M158 N159 | K153-N155 WeakPolarHBondContact CE-OD1 3.47Å; N155-Y157 VanDerWaalsContact C-N 3.34Å; N155-Y157 PolarHBondContact O-N 3.06Å; N155-M158 PolarHBondContact O-N 2.92Å; N155-N159 VanDerWaalsContact O-CG 3.27Å; N155-N159 PolarHBondContact O-N 3.37Å |
| 156 | L | 96.7 | Very high | 95.7 | Very high | 29 Ų | 29 | 61.1 Ų | 61.1 | 15% | 0.152 | 32% | 0.322 | C | S | . | . | H | α-helix | trans | -63.7 | -43.1 | -179.4 | 179.8 | 55.8 | 0 | 0 | 0 | 110.9 | L18 N44 W45 C154 M158 N159 V160 | L18-L156 HydrophobicContact CD1-CD1 4.11Å; N44-L156 HydrophobicContact CB-CB 4.41Å; N44-L156 HydrophobicContact CB-CD2 3.87Å; W45-L156 HydrophobicContact CD2-CD2 4.03Å; W45-L156 VanDerWaalsContact CE2-CD2 3.42Å; W45-L156 HydrophobicContact CH2-CD2 4.08Å; W45-L156 HydrophobicContact CH2-CG 3.96Å; W45-L156 HydrophobicContact CZ2-CD2 3.47Å; W45-L156 VanDerWaalsContact CZ2-CD2 3.47Å; W45-L156 HydrophobicContact CZ2-CG 3.85Å; W45-L156 HydrophobicContact CZ3-CG 4.43Å; C154-L156 PolarHBondContact O-N 3.16Å; L156-M158 PolarHBondContact O-N 2.91Å; L156-N159 PolarHBondContact O-N 3.13Å; L156-V160 WeakPolarHBondContact O-CG2 3.21Å; L156-V160 PolarHBondContact O-N 3.18Å |
| 157 | Y | 96.8 | Very high | 95.4 | Very high | 0 Ų | 0 | 59.1 Ų | 59.1 | 0% | 0 | 32% | 0.322 | C | S | . | . | H | α-helix | trans | -56.6 | -49.7 | 174.2 | -179.2 | -102.8 | 0 | 0 | 0 | 112 | Y120 D123 I124 C154 N155 N159 V160 L161 Y172 L177 | Y120-Y157 AromaticContact CD1-CD1 3.36Å; Y120-Y157 HydrophobicContact CD1-CD1 3.36Å; Y120-Y157 AromaticContact CD1-CD2 3.86Å; Y120-Y157 HydrophobicContact CD1-CD2 3.86Å; Y120-Y157 AromaticContact CD1-CE1 3.67Å; Y120-Y157 HydrophobicContact CD1-CE1 3.67Å; Y120-Y157 HydrophobicContact CD1-CE2 4.17Å; Y120-Y157 AromaticContact CD1-CG 3.45Å; Y120-Y157 HydrophobicContact CD1-CG 3.45Å; Y120-Y157 VanDerWaalsContact CD1-CG 3.45Å; Y120-Y157 AromaticContact CE1-CD1 3.82Å; Y120-Y157 HydrophobicContact CE1-CD1 3.82Å; Y120-Y157 HydrophobicContact CE1-CE1 4.05Å; Y120-Y157 HydrophobicContact CE1-CG 4.32Å; Y120-Y157 HydrophobicContact CG-CD1 4.39Å; Y120-Y157 HydrophobicContact CG-CD2 4.31Å; Y120-Y157 HydrophobicContact CG-CG 4.08Å; Y120-Y157 WeakPolarHBondContact O-CD2 3.32Å; D123-Y157 HydrophobicContact CB-CE2 4.13Å; D123-Y157 VanDerWaalsContact OD2-CE2 3.32Å; D123-Y157 WeakPolarHBondContact OD2-CE2 3.19Å; D123-Y157 PolarHBondContact OD2-OH 2.96Å; I124-Y157 HydrophobicContact CD1-CD2 3.8Å; I124-Y157 HydrophobicContact CD1-CE2 3.73Å; I124-Y157 HydrophobicContact CG1-CD2 3.65Å; I124-Y157 HydrophobicContact CG1-CE2 3.87Å; C154-Y157 PolarHBondContact O-N 3.25Å; C154-Y157 WeakPolarHBondContact SG-CB 3.29Å; N155-Y157 VanDerWaalsContact C-N 3.34Å; N155-Y157 PolarHBondContact O-N 3.06Å; Y157-N159 VanDerWaalsContact C-N 3.32Å; Y157-N159 PolarHBondContact O-N 2.64Å; Y157-V160 PolarHBondContact O-N 3.44Å; Y157-V160 VanDerWaalsContact O-N 3.16Å; Y157-L161 HydrophobicContact CD1-CD1 3.96Å; Y157-L161 HydrophobicContact CD1-CG 4.18Å; Y157-L161 HydrophobicContact CE1-CD1 3.3Å; Y157-L161 HydrophobicContact CE1-CD2 4.41Å; Y157-L161 HydrophobicContact CE1-CG 3.82Å; Y157-L161 HydrophobicContact CE2-CD2 4.37Å; Y157-L161 HydrophobicContact CE2-CG 4.44Å; Y157-L161 PolarHBondContact O-N 3.45Å; Y157-Y172 HydrophobicContact CE1-CE1 4.48Å; Y157-Y172 WeakPolarHBondContact OH-CD1 3.27Å; Y157-Y172 WeakPolarHBondContact OH-CE1 3.36Å; Y157-L177 HydrophobicContact CE2-CD1 4.39Å |
| 158 | M | 95.4 | Very high | 95.1 | Very high | 87 Ų | 87 | 61 Ų | 61 | 43% | 0.429 | 33% | 0.331 | S | S | . | . | H | α-helix | trans | -62 | -38.9 | 178.7 | -64.3 | -54.8 | -66.7 | 0 | 0 | 112.4 | C154 N155 L156 V160 L161 N162 | C154-M158 WeakPolarHBondContact O-CG 3.32Å; C154-M158 PolarHBondContact O-N 3.22Å; N155-M158 PolarHBondContact O-N 2.92Å; L156-M158 PolarHBondContact O-N 2.91Å; M158-V160 VanDerWaalsContact C-N 3.33Å; M158-V160 PolarHBondContact O-N 2.79Å; M158-L161 PolarHBondContact O-N 2.98Å; M158-L161 HydrophobicContact SD-CD1 4.49Å; M158-N162 WeakPolarHBondContact O-CB 3.32Å; M158-N162 PolarHBondContact O-N 2.81Å; M158-N162 PolarHBondContact O-ND2 3.5Å |
| 159 | N | 96.2 | Very high | 94.8 | Very high | 86 Ų | 86 | 60.6 Ų | 60.6 | 46% | 0.46 | 32% | 0.324 | S | S | . | . | H | α-helix | trans | -62.9 | -39.4 | 175.9 | -73.1 | -11.4 | 0 | 0 | 0 | 112.1 | L18 N155 L156 Y157 N163 | L18-N159 HydrophobicContact CD1-CB 4.5Å; N155-N159 VanDerWaalsContact O-CG 3.27Å; N155-N159 PolarHBondContact O-N 3.37Å; L156-N159 PolarHBondContact O-N 3.13Å; Y157-N159 VanDerWaalsContact C-N 3.32Å; Y157-N159 PolarHBondContact O-N 2.64Å; N159-N163 PolarHBondContact O-ND2 2.74Å |
| 160 | V | 96.9 | Very high | 94.4 | Very high | 0 Ų | 0 | 63.9 Ų | 63.9 | 0% | 0 | 33% | 0.329 | C | S | . | . | H | α-helix | trans | -66 | -49.3 | 174.3 | 179.1 | 0 | 0 | 0 | 0 | 110.3 | L12 E14 R15 L18 I124 L156 Y157 M158 N162 N163 I164 | L12-V160 HydrophobicContact CD2-CG1 3.58Å; E14-V160 HydrophobicContact CB-CG1 4.38Å; R15-V160 HydrophobicContact CB-CG1 4.21Å; R15-V160 HydrophobicContact CB-CG2 4.16Å; R15-V160 HydrophobicContact CG-CG2 4.43Å; L18-V160 HydrophobicContact CD1-CG2 3.74Å; I124-V160 HydrophobicContact CD1-CB 4.14Å; I124-V160 HydrophobicContact CD1-CG1 3.71Å; L156-V160 WeakPolarHBondContact O-CG2 3.21Å; L156-V160 PolarHBondContact O-N 3.18Å; Y157-V160 PolarHBondContact O-N 3.44Å; Y157-V160 VanDerWaalsContact O-N 3.16Å; M158-V160 VanDerWaalsContact C-N 3.33Å; M158-V160 PolarHBondContact O-N 2.79Å; V160-N162 PolarHBondContact O-N 3.31Å; V160-N163 PolarHBondContact O-N 3.12Å; V160-I164 HydrophobicContact CG1-CD1 4.47Å; V160-I164 PolarHBondContact O-N 3.26Å |
| 161 | L | 95.2 | Very high | 94.1 | Very high | 6 Ų | 6 | 65.7 Ų | 65.7 | 3% | 0.031 | 34% | 0.342 | C | S | . | . | H | α-helix | trans | -57.3 | -36.7 | 178.7 | -70.4 | -165.1 | 0 | 0 | 0 | 112.7 | Y157 M158 N163 I164 R169 | Y157-L161 HydrophobicContact CD1-CD1 3.96Å; Y157-L161 HydrophobicContact CD1-CG 4.18Å; Y157-L161 HydrophobicContact CE1-CD1 3.3Å; Y157-L161 HydrophobicContact CE1-CD2 4.41Å; Y157-L161 HydrophobicContact CE1-CG 3.82Å; Y157-L161 HydrophobicContact CE2-CD2 4.37Å; Y157-L161 HydrophobicContact CE2-CG 4.44Å; Y157-L161 PolarHBondContact O-N 3.45Å; M158-L161 PolarHBondContact O-N 2.98Å; M158-L161 HydrophobicContact SD-CD1 4.49Å; L161-N163 PolarHBondContact O-N 3.31Å; L161-I164 HydrophobicContact CD2-CD1 3.84Å; L161-I164 PolarHBondContact O-N 3.41Å; L161-R169 VanDerWaalsContact O-CD 3.28Å; L161-R169 WeakPolarHBondContact O-CD 3.39Å; L161-R169 WeakPolarHBondContact O-CG 3.32Å; L161-R169 PolarHBondContact O-NE 2.86Å |
| 162 | N | 95.3 | Very high | 94 | Very high | 87 Ų | 87 | 63.9 Ų | 63.9 | 47% | 0.465 | 33% | 0.33 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -64.1 | -18.6 | 177.5 | -75 | -24.7 | 0 | 0 | 0 | 113.8 | M158 V160 R169 | M158-N162 WeakPolarHBondContact O-CB 3.32Å; M158-N162 PolarHBondContact O-N 2.81Å; M158-N162 PolarHBondContact O-ND2 3.5Å; V160-N162 PolarHBondContact O-N 3.31Å; N162-R169 PolarHBondContact O-NH2 3.01Å |
| 163 | N | 95.1 | Very high | 94 | Very high | 96 Ų | 96 | 65.5 Ų | 65.5 | 51% | 0.513 | 33% | 0.33 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -96.1 | -7.4 | 175.4 | -72.2 | -86.5 | 0 | 0 | 0 | 113.3 | E14 L18 N159 V160 L161 | E14-N163 HydrophobicContact CB-CB 4.13Å; E14-N163 HydrophobicContact CG-CB 4.26Å; E14-N163 WeakPolarHBondContact CG-O 3.42Å; L18-N163 VanDerWaalsContact CD2-ND2 3.3Å; L18-N163 WeakPolarHBondContact CD2-ND2 3.37Å; N159-N163 PolarHBondContact O-ND2 2.74Å; V160-N163 PolarHBondContact O-N 3.12Å; L161-N163 PolarHBondContact O-N 3.31Å |
| 164 | I | 95 | Very high | 94.1 | Very high | 6 Ų | 6 | 58.5 Ų | 58.5 | 3% | 0.031 | 30% | 0.3 | C | S | . | . | S | Bend | trans | -84.8 | 147.4 | 173.6 | -62.2 | 175.4 | 0 | 0 | 0 | 109.4 | L12 E14 V160 L161 I166 E168 R169 | L12-I164 HydrophobicContact CD2-CD1 4.04Å; E14-I164 HydrophobicContact CB-CG1 4.11Å; E14-I164 HydrophobicContact CG-CG1 3.84Å; V160-I164 HydrophobicContact CG1-CD1 4.47Å; V160-I164 PolarHBondContact O-N 3.26Å; L161-I164 HydrophobicContact CD2-CD1 3.84Å; L161-I164 PolarHBondContact O-N 3.41Å; I164-I166 PolarHBondContact O-N 3.25Å; I164-E168 HydrophobicContact CG2-CB 3.68Å; I164-R169 HydrophobicContact CB-CG 4.36Å; I164-R169 HydrophobicContact CG2-CG 4.45Å; I164-R169 PolarHBondContact O-NE 3.48Å; I164-R169 PolarHBondContact O-NH2 3.08Å; I164-R169 VanDerWaalsContact O-NH2 3.15Å |
| 165 | P | 93.5 | Very high | 93.9 | Very high | 59 Ų | 59 | 62.3 Ų | 62.3 | 38% | 0.383 | 33% | 0.327 | S | S | . | . | trans | -49.3 | 136.6 | 170.7 | -28.8 | 36.6 | 0 | 0 | 0 | 112.8 | T167 E168 R169 | P165-T167 PolarHBondContact O-N 3.39Å; P165-T167 VanDerWaalsContact O-N 3.09Å; P165-E168 HydrophobicContact CB-CG 4.48Å; P165-E168 PolarHBondContact O-N 3.25Å; P165-R169 WeakPolarHBondContact O-CG 3.49Å; P165-R169 PolarHBondContact O-N 3.24Å | ||
| 166 | I | 91.6 | Very high | 93.7 | Very high | 111 Ų | 111 | 60 Ų | 60 | 57% | 0.569 | 31% | 0.314 | S | S | * | . | H | α-helix | trans | -53.5 | -35.8 | -175.1 | -167.1 | 76 | 0 | 0 | 0 | 112.8 | I164 E168 | I164-I166 PolarHBondContact O-N 3.25Å; I166-E168 PolarHBondContact O-N 3.24Å |
| 167 | T | 91.3 | Very high | 93.4 | Very high | 104 Ų | 104 | 58.6 Ų | 58.6 | 64% | 0.638 | 31% | 0.307 | S | S | * | . | H | α-helix | trans | -65.9 | -22.7 | 179.4 | 46.5 | 0 | 0 | 0 | 0 | 113.5 | P165 | P165-T167 PolarHBondContact O-N 3.39Å; P165-T167 VanDerWaalsContact O-N 3.09Å |
| 168 | E | 92.2 | Very high | 92.9 | Very high | 80 Ų | 80 | 64.1 Ų | 64.1 | 37% | 0.374 | 33% | 0.331 | S | S | . | . | H | α-helix | trans | -103.9 | -17 | -175.2 | -66.9 | 170.7 | -139.1 | 0 | 0 | 112.9 | R127 I164 P165 I166 H170 M171 | R127-E168 PolarHBondContact NH1-O 2.75Å; I164-E168 HydrophobicContact CG2-CB 3.68Å; P165-E168 HydrophobicContact CB-CG 4.48Å; P165-E168 PolarHBondContact O-N 3.25Å; I166-E168 PolarHBondContact O-N 3.24Å; E168-H170 PolarHBondContact O-N 2.82Å; E168-H170 VanDerWaalsContact O-N 3.12Å; E168-M171 HydrophobicContact CB-SD 4.38Å; E168-M171 HydrophobicContact CG-SD 4.2Å; E168-M171 WeakPolarHBondContact O-CB 3.47Å; E168-M171 PolarHBondContact O-N 3.41Å |
| 169 | R | 91.7 | Very high | 92.2 | Very high | 60 Ų | 60 | 67.4 Ų | 67.4 | 23% | 0.226 | 34% | 0.339 | C | S | . | . | H | α-helix | trans | -56.2 | -35.4 | -177.5 | -64.6 | -175 | -167.5 | -179.4 | -2.8 | 112.7 | R127 L161 N162 I164 P165 | R127-R169 PolarHBondContact NH2-O 2.58Å; L161-R169 VanDerWaalsContact O-CD 3.28Å; L161-R169 WeakPolarHBondContact O-CD 3.39Å; L161-R169 WeakPolarHBondContact O-CG 3.32Å; L161-R169 PolarHBondContact O-NE 2.86Å; N162-R169 PolarHBondContact O-NH2 3.01Å; I164-R169 HydrophobicContact CB-CG 4.36Å; I164-R169 HydrophobicContact CG2-CG 4.45Å; I164-R169 PolarHBondContact O-NE 3.48Å; I164-R169 PolarHBondContact O-NH2 3.08Å; I164-R169 VanDerWaalsContact O-NH2 3.15Å; P165-R169 WeakPolarHBondContact O-CG 3.49Å; P165-R169 PolarHBondContact O-N 3.24Å |
| 170 | H | 88 | Confident | 91.2 | Very high | 106 Ų | 106 | 66.6 Ų | 66.6 | 49% | 0.491 | 33% | 0.334 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -88.6 | -0.1 | -178 | -62.1 | -53.1 | 0 | 0 | 0 | 114.6 | E168 Y172 Q181 | E168-H170 PolarHBondContact O-N 2.82Å; E168-H170 VanDerWaalsContact O-N 3.12Å; H170-Y172 WeakPolarHBondContact O-CD2 3.35Å; H170-Y172 PolarHBondContact O-N 3.35Å; H170-Q181 PolarHBondContact ND1-NE2 3.17Å |
| 171 | M | 91.4 | Very high | 89.8 | Confident | 111 Ų | 111 | 71.1 Ų | 71.1 | 55% | 0.547 | 36% | 0.355 | S | S | . | . | trans | -81.2 | 65.6 | 174.2 | -61 | -178.4 | 179.3 | 0 | 0 | 110.7 | R127 E168 H173 | R127-M171 PolarHBondContact NH2-O 3.17Å; E168-M171 HydrophobicContact CB-SD 4.38Å; E168-M171 HydrophobicContact CG-SD 4.2Å; E168-M171 WeakPolarHBondContact O-CB 3.47Å; E168-M171 PolarHBondContact O-N 3.41Å; M171-H173 PolarHBondContact O-N 3.27Å | ||
| 172 | Y | 92.1 | Very high | 88.1 | Confident | 28 Ų | 28 | 78.3 Ų | 78.3 | 11% | 0.11 | 39% | 0.392 | C | S | . | . | trans | -66.7 | 129.1 | 178.1 | -58.4 | -75.8 | 0 | 0 | 0 | 111.1 | Y157 H170 L177 K178 Q181 | Y157-Y172 HydrophobicContact CE1-CE1 4.48Å; Y157-Y172 WeakPolarHBondContact OH-CD1 3.27Å; Y157-Y172 WeakPolarHBondContact OH-CE1 3.36Å; H170-Y172 WeakPolarHBondContact O-CD2 3.35Å; H170-Y172 PolarHBondContact O-N 3.35Å; Y172-L177 HydrophobicContact CD1-CB 3.65Å; Y172-L177 HydrophobicContact CD1-CD1 4.21Å; Y172-L177 HydrophobicContact CE1-CB 4.18Å; Y172-L177 HydrophobicContact CG-CB 4.05Å; Y172-K178 HydrophobicContact CD2-CG 4.1Å; Y172-Q181 HydrophobicContact CE2-CG 3.8Å | ||
| 173 | H | 94 | Very high | 85.8 | Confident | 65 Ų | 65 | 80.4 Ų | 80.4 | 30% | 0.301 | 44% | 0.435 | S | S | . | . | S | Bend | trans | -92.3 | -12 | 174.9 | -63.4 | -66.7 | 0 | 0 | 0 | 112.8 | D123 I126 I130 M171 | D123-H173 PolarHBondContact OD1-N 3.02Å; I126-H173 HydrophobicContact CB-CB 4.08Å; I126-H173 HydrophobicContact CD1-CB 4.38Å; I126-H173 HydrophobicContact CG2-CB 3.56Å; I130-H173 WeakPolarHBondContact CD1-CE1 3.05Å; I130-H173 WeakPolarHBondContact CD1-NE2 3.47Å; M171-H173 PolarHBondContact O-N 3.27Å |
| 174 | I | 94.9 | Very high | 85.3 | Confident | 11 Ų | 11 | 79.6 Ų | 79.6 | 6% | 0.056 | 43% | 0.431 | C | S | . | . | S | Bend | trans | -104.9 | 117.7 | 166.1 | -58 | -57.8 | 0 | 0 | 0 | 109 | P119 L122 D123 I126 D176 L177 | P119-I174 HydrophobicContact CB-CG2 3.73Å; L122-I174 HydrophobicContact CB-CD1 4.38Å; L122-I174 HydrophobicContact CB-CG1 4.42Å; L122-I174 HydrophobicContact CD2-CD1 3.73Å; L122-I174 HydrophobicContact CG-CD1 3.96Å; D123-I174 HydrophobicContact CB-CG1 4.01Å; I126-I174 HydrophobicContact CD1-CD1 3.77Å; I126-I174 HydrophobicContact CD1-CG1 4.46Å; I174-D176 VanDerWaalsContact C-N 3.3Å; I174-D176 HydrophobicContact CG2-CB 4.44Å; I174-D176 PolarHBondContact O-N 3.09Å; I174-L177 HydrophobicContact CB-CD1 4.1Å; I174-L177 HydrophobicContact CB-CG 4.11Å; I174-L177 HydrophobicContact CG2-CG 4.26Å; I174-L177 WeakPolarHBondContact O-CB 3.28Å; I174-L177 PolarHBondContact O-N 3Å; I174-L177 VanDerWaalsContact O-N 3.16Å |
| 175 | S | 91.4 | Very high | 84.8 | Confident | 83 Ų | 83 | 83.5 Ų | 83.5 | 58% | 0.58 | 45% | 0.452 | S | S | * | . | G | 310 helix | trans | -59.9 | -36.9 | -173.3 | 53.4 | 0 | 0 | 0 | 0 | 113.2 | L177 K178 | S175-L177 PolarHBondContact O-N 3.07Å; S175-K178 VanDerWaalsContact O-CB 3.3Å; S175-K178 WeakPolarHBondContact O-CB 3.32Å; S175-K178 WeakPolarHBondContact O-CG 3.27Å; S175-K178 PolarHBondContact O-N 3.01Å; S175-K178 VanDerWaalsContact O-N 3.09Å |
| 176 | D | 92.3 | Very high | 84.3 | Confident | 45 Ų | 45 | 84.8 Ų | 84.8 | 24% | 0.241 | 46% | 0.455 | C | S | . | . | G | 310 helix | trans | -63.1 | -25.9 | 180 | -77.9 | -36.8 | 0 | 0 | 0 | 113.3 | H147 L151 I174 K178 R179 | H147-D176 IonicContact CE1-OD2 3.77Å; H147-D176 PolarHBondContact CE1-OD2 3.17Å; H147-D176 VanDerWaalsContact CE1-OD2 3.27Å; H147-D176 IonicContact NE2-OD2 2.79Å; L151-D176 HydrophobicContact CD2-CB 4.3Å; I174-D176 VanDerWaalsContact C-N 3.3Å; I174-D176 HydrophobicContact CG2-CB 4.44Å; I174-D176 PolarHBondContact O-N 3.09Å; D176-K178 PolarHBondContact O-N 3.14Å; D176-R179 WeakPolarHBondContact O-CG 3.3Å; D176-R179 PolarHBondContact O-N 3.16Å; D176-R179 IonicContact OD1-CZ 3.8Å; D176-R179 IonicContact OD1-NE 3.93Å; D176-R179 IonicContact OD1-NH2 3.07Å; D176-R179 PolarHBondContact OD1-NH2 3.24Å |
| 177 | L | 91.9 | Very high | 83.9 | Confident | 0 Ų | 0 | 83.3 Ų | 83.3 | 0% | 0 | 45% | 0.449 | C | S | . | . | G | 310 helix | trans | -71.9 | -16.3 | 176.9 | -62.7 | -177.5 | 0 | 0 | 0 | 113.2 | P119 Y120 D123 L151 Y157 Y172 I174 S175 R179 L180 | P119-L177 HydrophobicContact CB-CD2 3.85Å; P119-L177 HydrophobicContact CB-CG 4.14Å; P119-L177 HydrophobicContact CG-CD2 4.04Å; Y120-L177 HydrophobicContact CD1-CD1 4.42Å; Y120-L177 HydrophobicContact CD1-CD2 3.73Å; Y120-L177 HydrophobicContact CE1-CD2 3.63Å; Y120-L177 HydrophobicContact CG-CD2 4.28Å; D123-L177 HydrophobicContact CB-CD1 3.49Å; D123-L177 VanDerWaalsContact CB-CD1 3.49Å; L151-L177 HydrophobicContact CD2-CD2 4.05Å; Y157-L177 HydrophobicContact CE2-CD1 4.39Å; Y172-L177 HydrophobicContact CD1-CB 3.65Å; Y172-L177 HydrophobicContact CD1-CD1 4.21Å; Y172-L177 HydrophobicContact CE1-CB 4.18Å; Y172-L177 HydrophobicContact CG-CB 4.05Å; I174-L177 HydrophobicContact CB-CD1 4.1Å; I174-L177 HydrophobicContact CB-CG 4.11Å; I174-L177 HydrophobicContact CG2-CG 4.26Å; I174-L177 WeakPolarHBondContact O-CB 3.28Å; I174-L177 PolarHBondContact O-N 3Å; I174-L177 VanDerWaalsContact O-N 3.16Å; S175-L177 PolarHBondContact O-N 3.07Å; L177-R179 PolarHBondContact O-N 3.26Å; L177-R179 VanDerWaalsContact O-N 3.11Å; L177-L180 HydrophobicContact CB-CD1 4.23Å; L177-L180 HydrophobicContact CD2-CD1 4.1Å; L177-L180 VanDerWaalsContact O-CB 3.28Å; L177-L180 WeakPolarHBondContact O-CB 3.37Å; L177-L180 VanDerWaalsContact O-CG 3.27Å; L177-L180 WeakPolarHBondContact O-CG 3.46Å; L177-L180 PolarHBondContact O-N 3.32Å |
| 178 | K | 86.5 | Confident | 83.4 | Confident | 115 Ų | 115 | 82 Ų | 82 | 50% | 0.5 | 44% | 0.437 | S | S | . | . | G | 310 helix | trans | -59.5 | -24.4 | 175.1 | -66 | 179.5 | 178.3 | -179.4 | 0 | 112.3 | Y172 S175 D176 L180 Q181 | Y172-K178 HydrophobicContact CD2-CG 4.1Å; S175-K178 VanDerWaalsContact O-CB 3.3Å; S175-K178 WeakPolarHBondContact O-CB 3.32Å; S175-K178 WeakPolarHBondContact O-CG 3.27Å; S175-K178 PolarHBondContact O-N 3.01Å; S175-K178 VanDerWaalsContact O-N 3.09Å; D176-K178 PolarHBondContact O-N 3.14Å; K178-L180 PolarHBondContact O-N 3.07Å; K178-L180 VanDerWaalsContact O-N 3.14Å; K178-Q181 WeakPolarHBondContact O-CB 3.42Å; K178-Q181 PolarHBondContact O-N 3.3Å; K178-Q181 VanDerWaalsContact O-N 3.07Å |
| 179 | R | 80.4 | Confident | 82.8 | Confident | 157 Ų | 157 | 82.1 Ų | 82.1 | 59% | 0.592 | 44% | 0.441 | S | S | * | . | G | 310 helix | trans | -60.6 | -21.4 | 175.5 | -60.4 | -178.3 | -162.9 | -173.4 | 11.2 | 113.1 | D176 L177 Q181 L182 | D176-R179 WeakPolarHBondContact O-CG 3.3Å; D176-R179 PolarHBondContact O-N 3.16Å; D176-R179 IonicContact OD1-CZ 3.8Å; D176-R179 IonicContact OD1-NE 3.93Å; D176-R179 IonicContact OD1-NH2 3.07Å; D176-R179 PolarHBondContact OD1-NH2 3.24Å; L177-R179 PolarHBondContact O-N 3.26Å; L177-R179 VanDerWaalsContact O-N 3.11Å; R179-Q181 PolarHBondContact O-N 3.4Å; R179-L182 PolarHBondContact O-N 3.11Å; R179-L182 VanDerWaalsContact O-N 3.17Å |
| 180 | L | 74.5 | Confident | 82.2 | Confident | 68 Ų | 68 | 83.7 Ų | 83.7 | 36% | 0.356 | 46% | 0.456 | S | S | . | . | G | 310 helix | trans | -67.8 | -15.3 | 175.9 | -59.9 | 170.1 | 0 | 0 | 0 | 113.5 | Y120 L177 K178 | Y120-L180 HydrophobicContact CE1-CD1 3.62Å; L177-L180 HydrophobicContact CB-CD1 4.23Å; L177-L180 HydrophobicContact CD2-CD1 4.1Å; L177-L180 VanDerWaalsContact O-CB 3.28Å; L177-L180 WeakPolarHBondContact O-CB 3.37Å; L177-L180 VanDerWaalsContact O-CG 3.27Å; L177-L180 WeakPolarHBondContact O-CG 3.46Å; L177-L180 PolarHBondContact O-N 3.32Å; K178-L180 PolarHBondContact O-N 3.07Å; K178-L180 VanDerWaalsContact O-N 3.14Å |
| 181 | Q | 67.1 | Low | 81.8 | Confident | 96 Ų | 96 | 82 Ų | 82 | 45% | 0.449 | 45% | 0.454 | S | S | . | . | G | 310 helix | trans | -84 | -14.2 | 174.9 | -60.2 | -178.8 | -57.6 | 0 | 0 | 113.2 | H170 Y172 K178 R179 | H170-Q181 PolarHBondContact ND1-NE2 3.17Å; Y172-Q181 HydrophobicContact CE2-CG 3.8Å; K178-Q181 WeakPolarHBondContact O-CB 3.42Å; K178-Q181 PolarHBondContact O-N 3.3Å; K178-Q181 VanDerWaalsContact O-N 3.07Å; R179-Q181 PolarHBondContact O-N 3.4Å |
| 182 | L | 59.6 | Low | 81 | Confident | 156 Ų | 156 | 79.6 Ų | 79.6 | 82% | 0.817 | 45% | 0.446 | S | S | * | . | trans | -95.7 | 5 | -172.3 | -64 | 174.3 | 0 | 0 | 0 | 113.5 | R179 | R179-L182 PolarHBondContact O-N 3.11Å; R179-L182 VanDerWaalsContact O-N 3.17Å | ||
| 183 | G | 46.9 | Very low | 79.9 | Confident | 131 Ų | 131 | 84.3 Ų | 84.3 | 100% | 1.351 | 48% | 0.477 | S | S | * | . | trans | -103.4 | 0 | 173.3 | 0 | 0 | 0 | 0 | 0 | 111.4 |
Retrieved 183 of 183 residues in 48.1 ms
(Link to these results)