| 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 | S | 94.6 | Very high | 98.3 | Very high | 105 Ų | 105 | 37.6 Ų | 37.6 | 73% | 0.734 | 21% | 0.208 | S | C | * | . | 0 | 154.4 | 0 | 42.6 | 0 | 0 | 0 | 0 | 107.1 | V102 | S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.47Å | |||
| 2 | H | 98 | Very high | 98.2 | Very high | 45 Ų | 45 | 36.1 Ų | 36.1 | 21% | 0.208 | 20% | 0.201 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -139.8 | 160.3 | 179.8 | -66.7 | -77.2 | 0 | 0 | 0 | 110.1 | D28 D101 V102 L167 L171 | H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 3.16Å; H2-D28 IonicContact CG-OD1 2.69Å; H2-D28 IonicContact CG-OD2 3.66Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 2.64Å; H2-D28 PolarHBondContact ND1-OD2 2.94Å; H2-D101 WeakPolarHBondContact O-CA 3.27Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.85Å; H2-V102 VanDerWaalsContact N-O 3.07Å; H2-V102 PolarHBondContact O-N 3.13Å; H2-L167 HydrophobicContact CB-CD1 4.34Å; H2-L171 HydrophobicContact CB-CD1 3.63Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.39Å |
| 3 | S | 98.5 | Very high | 98 | Very high | 26 Ų | 26 | 38.2 Ų | 38.2 | 18% | 0.182 | 20% | 0.204 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -133.8 | 151.4 | 178.5 | 64.1 | 0 | 0 | 0 | 0 | 111.5 | V27 D28 C100 D101 | S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; S3-D28 PolarHBondContact N-OD1 3.22Å; S3-D28 PolarHBondContact O-N 3.19Å; S3-C100 WeakPolarHBondContact CA-O 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.16Å |
| 4 | M | 98.8 | Very high | 97.6 | Very high | 1 Ų | 1 | 39.4 Ų | 39.4 | 1% | 0.005 | 22% | 0.215 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -124.3 | 127.3 | 165.5 | -173.2 | 168.9 | 61.7 | 0 | 0 | 108.2 | Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170 | M4-Y6 HydrophobicContact CE-CE2 4.2Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; M4-C100 PolarHBondContact N-O 3.19Å; M4-C100 PolarHBondContact O-N 2.82Å; M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.47Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; M4-W166 HydrophobicContact CE-CB 4.17Å; M4-W166 HydrophobicContact SD-CB 4.5Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.48Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å |
| 5 | R | 98.7 | Very high | 97.2 | Very high | 47 Ų | 47 | 42.7 Ų | 42.7 | 18% | 0.177 | 26% | 0.262 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.1 | 136.3 | -179.3 | -61.8 | -63.9 | 179 | 91.2 | 11.7 | 110.9 | F7 G25 Y26 M97 Y98 D101 Y112 | R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 4Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.48Å; R5-Y26 PolarHBondContact N-O 2.81Å; R5-Y26 PolarHBondContact O-N 2.79Å; R5-M97 PolarHBondContact NH1-SD 2.88Å; R5-M97 VanDerWaalsContact NH1-SD 3.41Å; R5-Y98 WeakPolarHBondContact CA-O 3.38Å; R5-D101 IonicContact CZ-OD1 3.71Å; R5-D101 IonicContact NE-OD1 3.77Å; R5-D101 IonicContact NH2-OD1 3.99Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å; R5-D101 VanDerWaalsContact NH2-OD1 3.07Å; R5-D101 IonicContact NH2-OD2 3.62Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.49Å; R5-Y112 PolarHBondContact NH2-OH 2.89Å |
| 6 | Y | 98.8 | Very high | 96.8 | Very high | 18 Ų | 18 | 53.5 Ų | 53.5 | 7% | 0.071 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -112.6 | 141 | 167.2 | -70.1 | -87.2 | 0 | 0 | 0 | 109.1 | M4 V24 F32 V33 M97 Y98 | M4-Y6 HydrophobicContact CE-CE2 4.2Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 4.05Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.21Å; Y6-F32 HydrophobicContact CE1-CZ 4.03Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 3.96Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; Y6-Y98 HydrophobicContact CD2-CD2 4.37Å; Y6-Y98 AromaticContact CD2-CE2 3.64Å; Y6-Y98 HydrophobicContact CD2-CE2 3.64Å; Y6-Y98 AromaticContact CD2-CZ 3.78Å; Y6-Y98 HydrophobicContact CE2-CE2 4.45Å; Y6-Y98 HydrophobicContact CG-CE1 4.19Å; Y6-Y98 HydrophobicContact CG-CE2 4.03Å; Y6-Y98 AromaticContact CG-CZ 3.67Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.85Å |
| 7 | F | 98.8 | Very high | 96.4 | Very high | 84 Ų | 84 | 53.8 Ų | 53.8 | 37% | 0.368 | 32% | 0.315 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.2 | 128.5 | 175.1 | -57.3 | -96.9 | 0 | 0 | 0 | 108.3 | R5 A23 V24 Y26 M96 M97 | R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 4Å; F7-A23 CarbonylContact O-C 3.58Å; F7-A23 VanDerWaalsContact O-CA 3.32Å; F7-A23 WeakPolarHBondContact O-CA 3.23Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 2.92Å; F7-V24 PolarHBondContact O-N 3.13Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CE2 4.5Å; F7-M96 CarbonylContact C-O 3.55Å; F7-M96 WeakPolarHBondContact CA-O 3.23Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 3.99Å; F7-M97 HydrophobicContact CE1-CG 3.31Å; F7-M97 HydrophobicContact CG-CG 4.47Å; F7-M97 HydrophobicContact CZ-CG 3.9Å |
| 8 | T | 98.8 | Very high | 96.3 | Very high | 5 Ų | 5 | 56 Ų | 56 | 3% | 0.031 | 32% | 0.322 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.9 | 150.7 | 170.3 | 71.4 | 0 | 0 | 0 | 0 | 110.1 | F21 I22 A23 Q95 M96 | T8-F21 HydrophobicContact CG2-CE2 4.14Å; T8-F21 HydrophobicContact CG2-CZ 3.67Å; T8-I22 CarbonylContact C-O 3.56Å; T8-I22 VanDerWaalsContact CA-O 3.26Å; T8-I22 WeakPolarHBondContact CA-O 3.44Å; T8-A23 HydrophobicContact CG2-CB 4.01Å; T8-Q95 WeakPolarHBondContact O-CA 3.5Å; T8-M96 HydrophobicContact CG2-CE 3.62Å; T8-M96 PolarHBondContact N-O 3.26Å; T8-M96 PolarHBondContact O-N 3.14Å; T8-M96 VanDerWaalsContact O-N 3.13Å; T8-M96 WeakPolarHBondContact OG1-CB 2.96Å; T8-M96 WeakPolarHBondContact OG1-CE 3.15Å |
| 9 | T | 98.8 | Very high | 96.3 | Very high | 39 Ų | 39 | 54.4 Ų | 54.4 | 24% | 0.239 | 31% | 0.314 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -144.1 | 121.7 | 174.9 | -61.9 | 0 | 0 | 0 | 0 | 108.3 | V11 F21 I22 T93 I94 Q95 | T9-V11 HydrophobicContact CG2-CG2 3.95Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; T9-I22 PolarHBondContact N-O 3.37Å; T9-I22 PolarHBondContact O-N 3.46Å; T9-T93 HydrophobicContact CG2-CG2 3.83Å; T9-I94 WeakPolarHBondContact CA-O 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.19Å |
| 10 | S | 98.6 | Very high | 96.4 | Very high | 1 Ų | 1 | 56.1 Ų | 56.1 | 1% | 0.007 | 31% | 0.314 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.7 | 121 | 175.9 | -168.4 | 0 | 0 | 0 | 0 | 109.8 | R20 D73 L77 T93 I94 | S10-R20 CarbonylContact C-O 3.53Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.36Å; S10-D73 VanDerWaalsContact CB-OD2 3.31Å; S10-D73 WeakPolarHBondContact CB-OD2 3.36Å; S10-L77 WeakPolarHBondContact OG-CD1 3.43Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.28Å; S10-T93 WeakPolarHBondContact O-CA 3.46Å; S10-I94 PolarHBondContact N-O 3.33Å; S10-I94 PolarHBondContact O-N 2.89Å |
| 11 | V | 98.4 | Very high | 96.5 | Very high | 43 Ų | 43 | 53.5 Ų | 53.5 | 26% | 0.261 | 30% | 0.3 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.9 | 115.3 | -176.6 | -174.3 | 0 | 0 | 0 | 0 | 109.1 | T9 P19 R20 H92 T93 | T9-V11 HydrophobicContact CG2-CG2 3.95Å; V11-P19 CarbonylContact O-C 3.51Å; V11-P19 WeakPolarHBondContact O-CA 3.35Å; V11-P19 WeakPolarHBondContact O-CB 3.49Å; V11-R20 PolarHBondContact N-O 2.83Å; V11-R20 PolarHBondContact O-N 3.35Å; V11-H92 WeakPolarHBondContact CA-O 3.5Å; V11-T93 HydrophobicContact CG2-CG2 4.06Å |
| 12 | S | 97.8 | Very high | 96.7 | Very high | 19 Ų | 19 | 50.3 Ų | 50.3 | 13% | 0.133 | 27% | 0.274 | C | S | . | . | trans | -69.4 | 143.1 | 173.2 | 76.8 | 0 | 0 | 0 | 0 | 110.7 | S91 H92 | S12-S91 WeakPolarHBondContact O-CB 3.19Å; S12-S91 PolarHBondContact O-OG 2.89Å; S12-H92 PolarHBondContact N-O 3.11Å; S12-H92 PolarHBondContact OG-N 2.91Å; S12-H92 PolarHBondContact OG-O 3.29Å | ||
| 13 | R | 95.9 | Very high | 96.7 | Very high | 64 Ų | 64 | 48.3 Ų | 48.3 | 24% | 0.242 | 27% | 0.266 | C | S | . | . | trans | -132.9 | 74.4 | -175.1 | -57.9 | 179.1 | -72.6 | -167 | -9.9 | 110.9 | G15 R16 E18 D38 | R13-G15 PolarHBondContact O-N 2.95Å; R13-R16 HydrophobicContact CB-CB 4.03Å; R13-R16 PolarHBondContact O-N 3.28Å; R13-E18 PolarHBondContact NE-O 2.72Å; R13-E18 PolarHBondContact NH2-O 2.8Å; R13-D38 IonicContact CZ-OD1 3.33Å; R13-D38 IonicContact CZ-OD2 3.78Å; R13-D38 IonicContact NH1-OD1 3.61Å; R13-D38 PolarHBondContact NH1-OD1 2.88Å; R13-D38 IonicContact NH1-OD2 3.67Å; R13-D38 PolarHBondContact NH1-OD2 3Å; R13-D38 IonicContact NH2-OD1 3.99Å; R13-D38 PolarHBondContact NH2-OD1 3.07Å; R13-D38 IonicContact NH2-OD2 3.68Å | ||
| 14 | P | 91.8 | Very high | 96.7 | Very high | 54 Ų | 54 | 48.1 Ų | 48.1 | 35% | 0.351 | 26% | 0.263 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -50.1 | 129.1 | -178.2 | -25.9 | 33.4 | 0 | 0 | 0 | 112.1 | R16 E88 G90 | P14-R16 PolarHBondContact O-N 2.86Å; P14-E88 WeakPolarHBondContact CG-O 3.5Å; P14-G90 WeakPolarHBondContact CG-O 3.31Å |
| 15 | G | 91 | Very high | 96.7 | Very high | 90 Ų | 90 | 48 Ų | 48 | 93% | 0.928 | 26% | 0.263 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 72.8 | 3.8 | -178.5 | 0 | 0 | 0 | 0 | 0 | 115.9 | R13 | R13-G15 PolarHBondContact O-N 2.95Š|
| 16 | R | 91.5 | Very high | 96.7 | Very high | 215 Ų | 215 | 49.1 Ų | 49.1 | 81% | 0.811 | 27% | 0.267 | S | S | * | . | S | Bend | trans | -125.6 | 21.3 | -179.5 | -58 | -176.3 | 179.2 | -175 | 0.1 | 113.5 | R13 P14 | R13-R16 HydrophobicContact CB-CB 4.03Å; R13-R16 PolarHBondContact O-N 3.28Å; P14-R16 PolarHBondContact O-N 2.86Å |
| 17 | G | 90.8 | Very high | 96.7 | Very high | 59 Ų | 59 | 48.2 Ų | 48.2 | 61% | 0.608 | 26% | 0.264 | S | S | * | . | S | Bend | trans | 94.2 | -155.9 | 177.4 | 0 | 0 | 0 | 0 | 0 | 113.7 | ||
| 18 | E | 93.1 | Very high | 96.7 | Very high | 93 Ų | 93 | 46 Ų | 46 | 44% | 0.435 | 26% | 0.256 | S | S | . | . | S | Bend | trans | -68 | 156 | -176.6 | -64.2 | -60.7 | 161.7 | 0 | 0 | 112.7 | R13 R20 R74 | R13-E18 PolarHBondContact NE-O 2.72Å; R13-E18 PolarHBondContact NH2-O 2.8Å; E18-R20 PolarHBondContact O-N 3.01Å; E18-R74 VanDerWaalsContact CD-NH1 3.26Å; E18-R74 VanDerWaalsContact CD-NH2 3.26Å; E18-R74 IonicContact OE1-CZ 3.48Å; E18-R74 IonicContact OE1-NE 3.11Å; E18-R74 IonicContact OE1-NH1 3.46Å; E18-R74 PolarHBondContact OE1-NH1 3.13Å; E18-R74 VanDerWaalsContact OE1-NH1 3.11Å; E18-R74 IonicContact OE1-NH2 3.11Å; E18-R74 PolarHBondContact OE1-NH2 2.88Å; E18-R74 VanDerWaalsContact OE2-CD 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.26Å; E18-R74 IonicContact OE2-CZ 3.72Å; E18-R74 IonicContact OE2-NE 3.97Å; E18-R74 PolarHBondContact OE2-NE 2.86Å; E18-R74 IonicContact OE2-NH1 2.72Å; E18-R74 PolarHBondContact OE2-NH1 2.87Å; E18-R74 IonicContact OE2-NH2 3.79Å; E18-R74 PolarHBondContact OE2-NH2 3Å; E18-R74 VanDerWaalsContact OE2-NH2 3.15Å |
| 19 | P | 96.8 | Very high | 96.5 | Very high | 26 Ų | 26 | 53.4 Ų | 53.4 | 17% | 0.169 | 30% | 0.295 | C | S | . | . | P | Polyproline II helix | trans | -52.6 | 140.6 | 172.2 | -25.5 | 35.1 | 0 | 0 | 0 | 112.2 | V11 R74 L77 | V11-P19 CarbonylContact O-C 3.51Å; V11-P19 WeakPolarHBondContact O-CA 3.35Å; V11-P19 WeakPolarHBondContact O-CB 3.49Å; P19-R74 HydrophobicContact CG-CB 4.39Å; P19-R74 HydrophobicContact CG-CG 4.24Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.59Å |
| 20 | R | 98.2 | Very high | 96.5 | Very high | 87 Ų | 87 | 54.1 Ų | 54.1 | 33% | 0.328 | 30% | 0.3 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.2 | 127.2 | 171 | -171.4 | 177 | 179.6 | -177.9 | -1.6 | 108.6 | S10 V11 E18 I22 D36 D38 | S10-R20 CarbonylContact C-O 3.53Å; S10-R20 VanDerWaalsContact CA-O 3.27Å; S10-R20 WeakPolarHBondContact CA-O 3.36Å; V11-R20 PolarHBondContact N-O 2.83Å; V11-R20 PolarHBondContact O-N 3.35Å; E18-R20 PolarHBondContact O-N 3.01Å; R20-I22 HydrophobicContact CG-CG1 4.39Å; R20-D36 IonicContact CZ-OD1 3.07Å; R20-D36 IonicContact CZ-OD2 3.54Å; R20-D36 IonicContact NE-OD1 2.87Å; R20-D36 PolarHBondContact NE-OD1 3.35Å; R20-D36 VanDerWaalsContact NE-OD1 3.11Å; R20-D36 IonicContact NE-OD2 3.91Å; R20-D36 IonicContact NH2-OD1 3.97Å; R20-D36 PolarHBondContact NH2-OD1 2.58Å; R20-D36 IonicContact NH2-OD2 3.58Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 IonicContact NE-OD2 3.6Å; R20-D38 PolarHBondContact NE-OD2 2.93Å |
| 21 | F | 98.6 | Very high | 96.5 | Very high | 2 Ų | 2 | 56.6 Ų | 56.6 | 1% | 0.009 | 31% | 0.311 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.1 | 126.9 | 176.1 | -178.4 | -94.8 | 0 | 0 | 0 | 110.9 | T8 T9 A23 F35 S37 V66 H69 S70 D73 | T8-F21 HydrophobicContact CG2-CE2 4.14Å; T8-F21 HydrophobicContact CG2-CZ 3.67Å; T9-F21 WeakPolarHBondContact O-CA 3.39Å; F21-A23 HydrophobicContact CE1-CB 3.81Å; F21-A23 HydrophobicContact CZ-CB 4.1Å; F21-F35 AromaticContact CD1-CD1 3.77Å; F21-F35 HydrophobicContact CD1-CD1 3.77Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 4.12Å; F21-F35 HydrophobicContact CE1-CE1 4.48Å; F21-S37 PolarHBondContact N-OG 3.5Å; F21-S37 PolarHBondContact O-N 3.41Å; F21-S37 PolarHBondContact O-OG 3.39Å; F21-V66 HydrophobicContact CE1-CB 4.2Å; F21-H69 AromaticContact CE2-CD2 3.37Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.02Å; F21-H69 HydrophobicContact CZ-CB 4.45Å; F21-H69 AromaticContact CZ-CD2 3.4Å; F21-H69 VanDerWaalsContact CZ-CD2 3.4Å; F21-H69 WeakPolarHBondContact CZ-CD2 3.44Å; F21-S70 VanDerWaalsContact CG-CB 3.49Å; F21-D73 HydrophobicContact CD2-CB 4.48Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.39Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.32Å |
| 22 | I | 98.8 | Very high | 96.5 | Very high | 39 Ų | 39 | 54.6 Ų | 54.6 | 20% | 0.2 | 30% | 0.299 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 135.4 | 174.8 | -59.9 | 173 | 0 | 0 | 0 | 107.8 | T8 T9 R20 V24 F35 | T8-I22 CarbonylContact C-O 3.56Å; T8-I22 VanDerWaalsContact CA-O 3.26Å; T8-I22 WeakPolarHBondContact CA-O 3.44Å; T9-I22 PolarHBondContact N-O 3.37Å; T9-I22 PolarHBondContact O-N 3.46Å; R20-I22 HydrophobicContact CG-CG1 4.39Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å |
| 23 | A | 98.8 | Very high | 96.5 | Very high | 3 Ų | 3 | 53.7 Ų | 53.7 | 3% | 0.025 | 29% | 0.293 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.1 | 139.2 | 168.1 | 0 | 0 | 0 | 0 | 0 | 110 | F7 T8 F21 R34 F35 V66 | F7-A23 CarbonylContact O-C 3.58Å; F7-A23 VanDerWaalsContact O-CA 3.32Å; F7-A23 WeakPolarHBondContact O-CA 3.23Å; T8-A23 HydrophobicContact CG2-CB 4.01Å; F21-A23 HydrophobicContact CE1-CB 3.81Å; F21-A23 HydrophobicContact CZ-CB 4.1Å; A23-R34 CarbonylContact O-C 3.54Å; A23-R34 WeakPolarHBondContact O-CA 3.31Å; A23-F35 HydrophobicContact CB-CB 4.27Å; A23-F35 PolarHBondContact N-O 3.07Å; A23-F35 PolarHBondContact O-N 3.19Å; A23-V66 HydrophobicContact CB-CG1 4.09Å |
| 24 | V | 98.9 | Very high | 96.7 | Very high | 21 Ų | 21 | 53.8 Ų | 53.8 | 13% | 0.127 | 29% | 0.293 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -134.8 | 146 | 174.7 | -64.2 | 0 | 0 | 0 | 0 | 109.9 | Y6 F7 I22 Y26 Q31 V33 R34 | Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.21Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 2.92Å; F7-V24 PolarHBondContact O-N 3.13Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.2Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.13Å |
| 25 | G | 98.8 | Very high | 97 | Very high | 0 Ų | 0 | 51.3 Ų | 51.3 | 0% | 0 | 28% | 0.277 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.3 | 140.4 | 177.1 | 0 | 0 | 0 | 0 | 0 | 110.9 | R5 Q31 F32 V33 | R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.48Å; G25-Q31 WeakPolarHBondContact O-CA 3.21Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 3.08Å; G25-V33 PolarHBondContact N-O 3.26Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.2Å |
| 26 | Y | 98.8 | Very high | 97.4 | Very high | 69 Ų | 69 | 48 Ų | 48 | 27% | 0.271 | 24% | 0.238 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -125.1 | 139.5 | 178.5 | -74.6 | -98.3 | 0 | 0 | 0 | 110.5 | M4 R5 F7 V24 T30 Q31 | M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; R5-Y26 PolarHBondContact N-O 2.81Å; R5-Y26 PolarHBondContact O-N 2.79Å; F7-Y26 AromaticContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CD2 3.99Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CE2 4.5Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; Y26-T30 WeakPolarHBondContact CA-O 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CE1-CB 3.54Å; Y26-Q31 HydrophobicContact CE1-CG 4.25Å; Y26-Q31 HydrophobicContact CE2-CB 4.28Å; Y26-Q31 HydrophobicContact CE2-CG 4.09Å |
| 27 | V | 98.6 | Very high | 97.7 | Very high | 0 Ų | 0 | 38.6 Ų | 38.6 | 0% | 0 | 21% | 0.205 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -111.3 | 118.9 | 158.1 | 174.9 | 0 | 0 | 0 | 0 | 106 | S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178 | S3-V27 CarbonylContact O-C 3.52Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; M4-V27 HydrophobicContact CG-CG2 4.38Å; V27-D29 PolarHBondContact O-N 3.12Å; V27-T30 PolarHBondContact N-O 2.72Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 3.27Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-W50 HydrophobicContact CB-CH2 4.29Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.82Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; V27-L167 HydrophobicContact CG1-CD1 3.69Å; V27-L167 HydrophobicContact CG2-CD1 4.34Å; V27-Y170 HydrophobicContact CG2-CD2 3.8Å; V27-Y170 HydrophobicContact CG2-CG 4.33Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.87Å; V27-L178 HydrophobicContact CG1-CD2 4.36Å |
| 28 | D | 97.1 | Very high | 98 | Very high | 38 Ų | 38 | 39.5 Ų | 39.5 | 20% | 0.203 | 20% | 0.196 | C | C | . | . | T | Hydrogen-bonded Turn | trans | 48.4 | -127.1 | -163.6 | -54.8 | -40.7 | 0 | 0 | 0 | 110.2 | H2 S3 T30 | H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 3.16Å; H2-D28 IonicContact CG-OD1 2.69Å; H2-D28 IonicContact CG-OD2 3.66Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 2.64Å; H2-D28 PolarHBondContact ND1-OD2 2.94Å; S3-D28 PolarHBondContact N-OD1 3.22Å; S3-D28 PolarHBondContact O-N 3.19Å; D28-T30 VanDerWaalsContact C-N 3.32Å |
| 29 | D | 96.2 | Very high | 98.2 | Very high | 159 Ų | 159 | 36.5 Ų | 36.5 | 85% | 0.85 | 19% | 0.187 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -91.3 | 9 | 178.6 | -59.6 | -52.8 | 0 | 0 | 0 | 113.3 | V27 | V27-D29 PolarHBondContact O-N 3.12Š|
| 30 | T | 97.9 | Very high | 98.1 | Very high | 55 Ų | 55 | 40.7 Ų | 40.7 | 34% | 0.337 | 22% | 0.224 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -101.4 | 113.1 | -177 | -57.8 | 0 | 0 | 0 | 0 | 111.4 | Y26 V27 D28 F32 A48 L178 | Y26-T30 WeakPolarHBondContact CA-O 3.44Å; V27-T30 PolarHBondContact N-O 2.72Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 3.27Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 3.1Å; T30-A48 HydrophobicContact CG2-CB 4.36Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å |
| 31 | Q | 98.4 | Very high | 97.9 | Very high | 53 Ų | 53 | 39 Ų | 39 | 25% | 0.248 | 23% | 0.225 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -66.6 | 125.4 | 171.9 | -167.4 | -176.8 | -6.4 | 0 | 0 | 110.1 | V24 G25 Y26 V33 R47 | V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.21Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 VanDerWaalsContact CD1-N 3.35Å; Y26-Q31 HydrophobicContact CE1-CB 3.54Å; Y26-Q31 HydrophobicContact CE1-CG 4.25Å; Y26-Q31 HydrophobicContact CE2-CB 4.28Å; Y26-Q31 HydrophobicContact CE2-CG 4.09Å; Q31-V33 PolarHBondContact NE2-O 3.16Å; Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.47Å; Q31-R47 CarbonylContact O-C 3.5Å |
| 32 | F | 98.6 | Very high | 97.8 | Very high | 0 Ų | 0 | 42.9 Ų | 42.9 | 0% | 0 | 24% | 0.243 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -117.2 | -21.1 | -178.2 | 76.3 | -82.6 | 0 | 0 | 0 | 114.2 | M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170 | M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; Y6-F32 HydrophobicContact CE1-CZ 4.03Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 3.08Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; T30-F32 PolarHBondContact O-N 3.1Å; F32-R47 PolarHBondContact O-N 3.1Å; F32-A48 HydrophobicContact CB-CB 4.16Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.09Å; F32-W50 AromaticContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.2Å; F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.87Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.16Å; F32-I51 WeakPolarHBondContact O-CG2 3.18Å; F32-Y170 HydrophobicContact CE2-CD2 4.17Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.87Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.68Å; F32-Y170 HydrophobicContact CZ-CE2 3.68Å |
| 33 | V | 98.7 | Very high | 97.7 | Very high | 1 Ų | 1 | 48.2 Ų | 48.2 | 1% | 0.006 | 26% | 0.261 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -141.1 | 155.1 | 176.1 | -72.3 | 0 | 0 | 0 | 0 | 113 | Y6 V24 G25 Q31 M44 E45 I51 W59 | Y6-V33 HydrophobicContact CE1-CG2 3.96Å; V24-V33 WeakPolarHBondContact CA-O 3.2Å; G25-V33 PolarHBondContact N-O 3.26Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.2Å; Q31-V33 PolarHBondContact NE2-O 3.16Å; V33-M44 HydrophobicContact CB-CG 4.15Å; V33-M44 HydrophobicContact CB-SD 3.69Å; V33-M44 HydrophobicContact CG1-CG 4.22Å; V33-M44 HydrophobicContact CG1-SD 4.4Å; V33-M44 HydrophobicContact CG2-SD 4.09Å; V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.49Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.88Å |
| 34 | R | 98.6 | Very high | 97.7 | Very high | 65 Ų | 65 | 48.6 Ų | 48.6 | 25% | 0.245 | 26% | 0.263 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -145.4 | 142.4 | 172.7 | -178.2 | 176.3 | 173.8 | 86.3 | 6.2 | 111.4 | A23 V24 D36 M44 E45 R47 | A23-R34 CarbonylContact O-C 3.54Å; A23-R34 WeakPolarHBondContact O-CA 3.31Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.13Å; R34-D36 IonicContact CZ-OD2 2.72Å; R34-D36 IonicContact NH2-OD2 3.06Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; R34-M44 VanDerWaalsContact C-SD 3.51Å; R34-E45 PolarHBondContact N-O 3.36Å; R34-E45 PolarHBondContact O-N 2.68Å; R34-R47 HydrophobicContact CB-CG 3.88Å |
| 35 | F | 98.8 | Very high | 97.7 | Very high | 3 Ų | 3 | 50.5 Ų | 50.5 | 1% | 0.013 | 27% | 0.27 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.5 | 144 | 163.5 | 177.3 | -86.8 | 0 | 0 | 0 | 109.5 | F21 I22 A23 Q42 R43 M44 V66 K67 | F21-F35 AromaticContact CD1-CD1 3.77Å; F21-F35 HydrophobicContact CD1-CD1 3.77Å; F21-F35 AromaticContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CD1-CE1 3.83Å; F21-F35 HydrophobicContact CE1-CD1 4.12Å; F21-F35 HydrophobicContact CE1-CE1 4.48Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å; A23-F35 HydrophobicContact CB-CB 4.27Å; A23-F35 PolarHBondContact N-O 3.07Å; A23-F35 PolarHBondContact O-N 3.19Å; F35-Q42 VanDerWaalsContact CE2-C 3.47Å; F35-Q42 HydrophobicContact CE2-CB 4.4Å; F35-Q42 WeakPolarHBondContact CE2-O 3.41Å; F35-Q42 HydrophobicContact CZ-CB 4.39Å; F35-R43 WeakPolarHBondContact CD2-O 3.27Å; F35-M44 HydrophobicContact CB-CE 4.23Å; F35-M44 HydrophobicContact CB-SD 4.02Å; F35-V66 HydrophobicContact CB-CB 4.5Å; F35-V66 HydrophobicContact CB-CG2 3.98Å; F35-V66 HydrophobicContact CD1-CB 4.46Å; F35-V66 HydrophobicContact CD1-CG2 4.14Å; F35-V66 HydrophobicContact CD2-CB 4.44Å; F35-V66 HydrophobicContact CD2-CG2 3.34Å; F35-V66 HydrophobicContact CE2-CG2 3.76Å; F35-V66 HydrophobicContact CG-CB 4.22Å; F35-V66 HydrophobicContact CG-CG2 3.55Å; F35-V66 HydrophobicContact CZ-CG2 4.34Å; F35-K67 HydrophobicContact CE2-CG 4.15Å; F35-K67 HydrophobicContact CZ-CG 4.02Å |
| 36 | D | 98.6 | Very high | 97.7 | Very high | 20 Ų | 20 | 52.9 Ų | 52.9 | 11% | 0.107 | 29% | 0.285 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -140 | 121.5 | 173.5 | -162.1 | -31.5 | 0 | 0 | 0 | 109.3 | R20 R34 D38 A39 | R20-D36 IonicContact CZ-OD1 3.07Å; R20-D36 IonicContact CZ-OD2 3.54Å; R20-D36 IonicContact NE-OD1 2.87Å; R20-D36 PolarHBondContact NE-OD1 3.35Å; R20-D36 VanDerWaalsContact NE-OD1 3.11Å; R20-D36 IonicContact NE-OD2 3.91Å; R20-D36 IonicContact NH2-OD1 3.97Å; R20-D36 PolarHBondContact NH2-OD1 2.58Å; R20-D36 IonicContact NH2-OD2 3.58Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R34-D36 IonicContact CZ-OD2 2.72Å; R34-D36 IonicContact NH2-OD2 3.06Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; D36-D38 PolarHBondContact O-N 3.26Å; D36-D38 PolarHBondContact OD1-N 2.84Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å; D36-A39 HydrophobicContact CB-CB 4.14Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.41Å; D36-A39 VanDerWaalsContact O-N 3.16Å |
| 37 | S | 98 | Very high | 97.6 | Very high | 18 Ų | 18 | 55.3 Ų | 55.3 | 13% | 0.126 | 29% | 0.294 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -66 | -22.6 | -179.6 | 66.6 | 0 | 0 | 0 | 0 | 113 | F21 A39 Q42 | F21-S37 PolarHBondContact N-OG 3.5Å; F21-S37 PolarHBondContact O-N 3.41Å; F21-S37 PolarHBondContact O-OG 3.39Å; S37-A39 VanDerWaalsContact C-N 3.35Å; S37-Q42 PolarHBondContact O-NE2 2.76Å |
| 38 | D | 97.1 | Very high | 97.6 | Very high | 77 Ų | 77 | 55.6 Ų | 55.6 | 41% | 0.412 | 30% | 0.296 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -86.6 | -8.2 | 178.6 | -72.5 | 1 | 0 | 0 | 0 | 112.2 | R13 R20 D36 | R13-D38 IonicContact CZ-OD1 3.33Å; R13-D38 IonicContact CZ-OD2 3.78Å; R13-D38 IonicContact NH1-OD1 3.61Å; R13-D38 PolarHBondContact NH1-OD1 2.88Å; R13-D38 IonicContact NH1-OD2 3.67Å; R13-D38 PolarHBondContact NH1-OD2 3Å; R13-D38 IonicContact NH2-OD1 3.99Å; R13-D38 PolarHBondContact NH2-OD1 3.07Å; R13-D38 IonicContact NH2-OD2 3.68Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 IonicContact NE-OD2 3.6Å; R20-D38 PolarHBondContact NE-OD2 2.93Å; D36-D38 PolarHBondContact O-N 3.26Å; D36-D38 PolarHBondContact OD1-N 2.84Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å |
| 39 | A | 97.1 | Very high | 97.5 | Very high | 30 Ų | 30 | 58.7 Ų | 58.7 | 25% | 0.248 | 32% | 0.318 | C | S | . | . | S | Bend | trans | -72 | 144 | 175.9 | 0 | 0 | 0 | 0 | 0 | 111.1 | D36 S37 S41 Q42 | D36-A39 HydrophobicContact CB-CB 4.14Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.41Å; D36-A39 VanDerWaalsContact O-N 3.16Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.22Å; A39-Q42 WeakPolarHBondContact O-CG 3.16Å; A39-Q42 PolarHBondContact O-N 2.91Å; A39-Q42 VanDerWaalsContact O-N 3.15Å |
| 40 | A | 95.9 | Very high | 97.5 | Very high | 114 Ų | 114 | 51.9 Ų | 51.9 | 94% | 0.942 | 28% | 0.281 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -61.1 | -33 | -179.8 | 0 | 0 | 0 | 0 | 0 | 113.5 | ||
| 41 | S | 93.6 | Very high | 97.5 | Very high | 52 Ų | 52 | 49.2 Ų | 49.2 | 36% | 0.364 | 27% | 0.265 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -72.9 | -33.6 | 178.3 | 60.4 | 0 | 0 | 0 | 0 | 112.3 | A39 R43 E45 | A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.22Å; S41-R43 WeakPolarHBondContact O-CG 3.38Å; S41-R43 PolarHBondContact O-N 3.49Å; S41-E45 PolarHBondContact OG-OE1 2.88Å |
| 42 | Q | 96.1 | Very high | 97.4 | Very high | 83 Ų | 83 | 52.9 Ų | 52.9 | 39% | 0.388 | 28% | 0.282 | S | S | . | . | trans | 39.2 | 52.4 | -167.4 | -59.1 | -173 | -27.2 | 0 | 0 | 111.9 | F35 S37 A39 K67 | F35-Q42 VanDerWaalsContact CE2-C 3.47Å; F35-Q42 HydrophobicContact CE2-CB 4.4Å; F35-Q42 WeakPolarHBondContact CE2-O 3.41Å; F35-Q42 HydrophobicContact CZ-CB 4.39Å; S37-Q42 PolarHBondContact O-NE2 2.76Å; A39-Q42 WeakPolarHBondContact O-CG 3.16Å; A39-Q42 PolarHBondContact O-N 2.91Å; A39-Q42 VanDerWaalsContact O-N 3.15Å; Q42-K67 WeakPolarHBondContact O-CE 3.31Å; Q42-K67 PolarHBondContact O-NZ 2.9Å | ||
| 43 | R | 98.1 | Very high | 97.3 | Very high | 152 Ų | 152 | 58.6 Ų | 58.6 | 57% | 0.574 | 31% | 0.308 | S | S | * | . | S | Bend | trans | -122.9 | 156.4 | 179 | -79.7 | 178.9 | 174.3 | 157.9 | -0.8 | 110.8 | F35 S41 T63 | F35-R43 WeakPolarHBondContact CD2-O 3.27Å; S41-R43 WeakPolarHBondContact O-CG 3.38Å; S41-R43 PolarHBondContact O-N 3.49Å; R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.14Å |
| 44 | M | 98.4 | Very high | 97.2 | Very high | 11 Ų | 11 | 59.1 Ų | 59.1 | 5% | 0.054 | 31% | 0.311 | C | S | . | . | trans | -70.8 | 126.5 | 165.6 | -173.2 | 65.1 | 81.8 | 0 | 0 | 108.2 | V33 R34 F35 W59 N62 T63 V66 | V33-M44 HydrophobicContact CB-CG 4.15Å; V33-M44 HydrophobicContact CB-SD 3.69Å; V33-M44 HydrophobicContact CG1-CG 4.22Å; V33-M44 HydrophobicContact CG1-SD 4.4Å; V33-M44 HydrophobicContact CG2-SD 4.09Å; R34-M44 VanDerWaalsContact C-SD 3.51Å; F35-M44 HydrophobicContact CB-CE 4.23Å; F35-M44 HydrophobicContact CB-SD 4.02Å; M44-W59 HydrophobicContact CB-CE3 4.27Å; M44-W59 HydrophobicContact CG-CE3 4.16Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; M44-N62 HydrophobicContact CB-CB 4.25Å; M44-N62 HydrophobicContact CG-CB 4.2Å; M44-T63 PolarHBondContact N-OG1 2.98Å; M44-V66 HydrophobicContact CE-CB 4.35Å; M44-V66 HydrophobicContact CE-CG1 3.36Å; M44-V66 HydrophobicContact CE-CG2 4.11Å | ||
| 45 | E | 98.2 | Very high | 97.2 | Very high | 61 Ų | 61 | 57.4 Ų | 57.4 | 29% | 0.285 | 31% | 0.313 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -117 | 141.6 | -173.2 | -67.3 | 173.7 | 170.5 | 0 | 0 | 111 | V33 R34 S41 R47 | V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.49Å; R34-E45 PolarHBondContact N-O 3.36Å; R34-E45 PolarHBondContact O-N 2.68Å; S41-E45 PolarHBondContact OG-OE1 2.88Å; E45-R47 IonicContact OE2-CZ 3.64Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.88Å |
| 46 | P | 98.2 | Very high | 97.1 | Very high | 49 Ų | 49 | 61.3 Ų | 61.3 | 32% | 0.318 | 34% | 0.339 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -66.9 | 146.5 | 173.9 | 30.1 | -35.7 | 0 | 0 | 0 | 111.2 | I51 E52 W59 | P46-I51 HydrophobicContact CB-CG2 3.48Å; P46-I51 VanDerWaalsContact CB-CG2 3.48Å; P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å |
| 47 | R | 98.2 | Very high | 97.1 | Very high | 121 Ų | 121 | 66.9 Ų | 66.9 | 46% | 0.457 | 36% | 0.364 | S | S | . | . | trans | -131.1 | -0 | 175.1 | -59.8 | -65.2 | 168.9 | 175.7 | -2.5 | 113.7 | Q31 F32 R34 E45 | Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.47Å; Q31-R47 CarbonylContact O-C 3.5Å; F32-R47 PolarHBondContact O-N 3.1Å; R34-R47 HydrophobicContact CB-CG 3.88Å; E45-R47 IonicContact OE2-CZ 3.64Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.88Å | ||
| 48 | A | 97.1 | Very high | 97.1 | Very high | 5 Ų | 5 | 66.5 Ų | 66.5 | 4% | 0.041 | 36% | 0.36 | C | S | . | . | S | Bend | trans | -138.9 | 144.9 | 173.1 | 0 | 0 | 0 | 0 | 0 | 110.3 | T30 F32 W50 I51 | T30-A48 HydrophobicContact CG2-CB 4.36Å; F32-A48 HydrophobicContact CB-CB 4.16Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.44Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 3.3Å; A48-I51 VanDerWaalsContact O-CG2 3.31Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 2.87Å |
| 49 | P | 96.8 | Very high | 97.1 | Very high | 103 Ų | 103 | 64.8 Ų | 64.8 | 67% | 0.669 | 35% | 0.348 | S | S | * | . | G | 310 helix | trans | -58.8 | -37.3 | -174.7 | -26.9 | 35.2 | 0 | 0 | 0 | 114.2 | I51 E52 | P49-I51 PolarHBondContact O-N 3.41Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3.46Å; P49-E52 VanDerWaalsContact O-N 3.1Å |
| 50 | W | 96.3 | Very high | 97.2 | Very high | 16 Ų | 16 | 67.2 Ų | 67.2 | 6% | 0.061 | 36% | 0.357 | C | S | . | . | G | 310 helix | trans | -69.9 | -12.6 | -175.3 | 54.2 | -105.9 | 0 | 0 | 0 | 114.7 | V27 F32 A48 Q53 Y170 N173 L178 | V27-W50 HydrophobicContact CB-CH2 4.29Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.82Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.04Å; F32-W50 HydrophobicContact CD1-CH2 4.09Å; F32-W50 AromaticContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.2Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.44Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 3.3Å; W50-Q53 WeakPolarHBondContact O-CG 3.4Å; W50-Y170 HydrophobicContact CE3-CD1 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.12Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.36Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; W50-N173 HydrophobicContact CB-CB 4.35Å; W50-N173 WeakPolarHBondContact CB-O 3.45Å; W50-N173 HydrophobicContact CE3-CB 4.5Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.42Å |
| 51 | I | 97.6 | Very high | 97.3 | Very high | 0 Ų | 0 | 66.4 Ų | 66.4 | 0% | 0 | 33% | 0.329 | C | S | . | . | G | 310 helix | trans | -88.4 | -18.7 | 173.5 | -159.5 | 69.7 | 0 | 0 | 0 | 111.7 | F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170 | F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.87Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.16Å; F32-I51 WeakPolarHBondContact O-CG2 3.18Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; P46-I51 HydrophobicContact CB-CG2 3.48Å; P46-I51 VanDerWaalsContact CB-CG2 3.48Å; A48-I51 VanDerWaalsContact O-CG2 3.31Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 2.87Å; P49-I51 PolarHBondContact O-N 3.41Å; I51-Q53 PolarHBondContact O-N 3.17Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 3.08Å; I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.21Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 3.99Å; I51-W59 HydrophobicContact CG2-CH2 3.7Å; I51-W59 HydrophobicContact CG2-CZ2 3.98Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å |
| 52 | E | 96.3 | Very high | 97.5 | Very high | 130 Ų | 130 | 65 Ų | 65 | 61% | 0.607 | 32% | 0.318 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -65 | -21.4 | -176.3 | -64.1 | -178.2 | -171.7 | 0 | 0 | 112.9 | P46 P49 E54 | P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3.46Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 3.44Å |
| 53 | Q | 95.7 | Very high | 97.6 | Very high | 119 Ų | 119 | 61.6 Ų | 61.6 | 56% | 0.556 | 30% | 0.302 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -70.8 | -13.2 | 174.1 | 69.8 | -177.9 | 44.1 | 0 | 0 | 114 | W50 I51 N173 | W50-Q53 WeakPolarHBondContact O-CG 3.4Å; I51-Q53 PolarHBondContact O-N 3.17Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 3.14Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.12Å; Q53-N173 PolarHBondContact NE2-OD1 3.09Å |
| 54 | E | 97.5 | Very high | 97.7 | Very high | 13 Ų | 13 | 61.8 Ų | 61.8 | 6% | 0.061 | 30% | 0.303 | C | S | . | . | S | Bend | trans | -67.5 | 136.8 | 175.4 | -65.5 | -60.7 | 160.5 | 0 | 0 | 110.9 | I51 E52 Y58 W59 R169 N173 | I51-E54 HydrophobicContact CD1-CG 3.73Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 3.08Å; E52-E54 PolarHBondContact O-N 3.44Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CD2 4.44Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.73Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CD2 4.35Å; E54-Y58 HydrophobicContact CG-CE1 4.24Å; E54-Y58 HydrophobicContact CG-CG 4.12Å; E54-W59 PolarHBondContact O-NE1 3.48Å; E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 3.86Å; E54-R169 PolarHBondContact OE1-NE 2.87Å; E54-R169 IonicContact OE1-NH2 2.82Å; E54-R169 PolarHBondContact OE1-NH2 3.04Å; E54-R169 VanDerWaalsContact OE1-NH2 3.15Å; E54-R169 IonicContact OE2-CZ 2.68Å; E54-R169 IonicContact OE2-NE 3.81Å; E54-R169 PolarHBondContact OE2-NE 2.96Å; E54-R169 IonicContact OE2-NH2 2.7Å; E54-R169 PolarHBondContact OE2-NH2 2.75Å; E54-N173 PolarHBondContact OE1-ND2 3.13Å; E54-N173 VanDerWaalsContact OE1-ND2 3.17Å |
| 55 | G | 97.3 | Very high | 97.6 | Very high | 29 Ų | 29 | 65.7 Ų | 65.7 | 30% | 0.299 | 32% | 0.324 | S | S | . | . | trans | -69.5 | 167.6 | -175.7 | 0 | 0 | 0 | 0 | 0 | 114.4 | E57 Y58 W59 | G55-E57 PolarHBondContact O-N 2.8Å; G55-Y58 WeakPolarHBondContact O-CB 3.46Å; G55-Y58 PolarHBondContact O-N 2.94Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 2.8Å | ||
| 56 | P | 97.6 | Very high | 97.6 | Very high | 85 Ų | 85 | 63.6 Ų | 63.6 | 55% | 0.552 | 32% | 0.316 | S | S | * | . | H | α-helix | trans | -57.6 | -33 | -178.8 | 23.5 | -32.9 | 0 | 0 | 0 | 113.1 | Y58 W59 D60 | P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.17Å; P56-W59 PolarHBondContact O-N 3.45Å; P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 3.11Å |
| 57 | E | 98 | Very high | 97.6 | Very high | 136 Ų | 136 | 65 Ų | 65 | 64% | 0.636 | 32% | 0.317 | S | S | * | . | H | α-helix | trans | -62.5 | -35.4 | 178.4 | -61.1 | 77.6 | -169.3 | 0 | 0 | 112.2 | G55 R61 | G55-E57 PolarHBondContact O-N 2.8Å; E57-R61 WeakPolarHBondContact O-CB 3.31Å; E57-R61 PolarHBondContact O-N 2.98Å |
| 58 | Y | 98 | Very high | 97.6 | Very high | 11 Ų | 11 | 62 Ų | 62 | 4% | 0.043 | 32% | 0.317 | C | S | . | . | H | α-helix | trans | -63.8 | -49.2 | 174.8 | 169.6 | -90.7 | 0 | 0 | 0 | 110.4 | I51 E54 G55 P56 R61 N62 W166 Y170 | I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.21Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CD2 4.44Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.73Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CD2 4.35Å; E54-Y58 HydrophobicContact CG-CE1 4.24Å; E54-Y58 HydrophobicContact CG-CG 4.12Å; G55-Y58 WeakPolarHBondContact O-CB 3.46Å; G55-Y58 PolarHBondContact O-N 2.94Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.17Å; Y58-R61 PolarHBondContact O-N 3.15Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.23Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.44Å; Y58-N62 WeakPolarHBondContact O-CB 3.04Å; Y58-N62 PolarHBondContact O-N 3.46Å; Y58-N62 PolarHBondContact O-ND2 3.01Å; Y58-W166 AromaticContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CZ2 4.32Å; Y58-W166 AromaticContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CE3 4.22Å; Y58-W166 AromaticContact CE2-CH2 3.98Å; Y58-W166 HydrophobicContact CE2-CH2 3.98Å; Y58-W166 AromaticContact CE2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CZ3 3.75Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 2.75Å |
| 59 | W | 98.4 | Very high | 97.6 | Very high | 40 Ų | 40 | 63.9 Ų | 63.9 | 15% | 0.152 | 33% | 0.325 | C | S | . | . | H | α-helix | trans | -65.7 | -41.8 | -178.4 | -64.9 | 110.9 | 0 | 0 | 0 | 112.5 | V33 M44 P46 I51 E54 G55 P56 T63 | V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.88Å; M44-W59 HydrophobicContact CB-CE3 4.27Å; M44-W59 HydrophobicContact CG-CE3 4.16Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.32Å; P46-W59 HydrophobicContact CG-CZ2 4.5Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 3.99Å; I51-W59 HydrophobicContact CG2-CH2 3.7Å; I51-W59 HydrophobicContact CG2-CZ2 3.98Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å; E54-W59 PolarHBondContact O-NE1 3.48Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 2.8Å; P56-W59 PolarHBondContact O-N 3.45Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 3.15Å; W59-T63 PolarHBondContact O-OG1 2.77Å |
| 60 | D | 98.4 | Very high | 97.6 | Very high | 81 Ų | 81 | 59.7 Ų | 59.7 | 43% | 0.433 | 30% | 0.299 | S | S | . | . | H | α-helix | trans | -66.3 | -42.1 | 177.5 | -78.2 | -17.2 | 0 | 0 | 0 | 111.9 | P56 R64 | P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 3.11Å; D60-R64 WeakPolarHBondContact O-CB 3.33Å; D60-R64 WeakPolarHBondContact O-CG 3.38Å; D60-R64 PolarHBondContact O-N 3.16Å; D60-R64 PolarHBondContact O-NE 2.72Å |
| 61 | R | 98.1 | Very high | 97.7 | Very high | 98 Ų | 98 | 64 Ų | 64 | 37% | 0.37 | 32% | 0.32 | S | S | . | . | H | α-helix | trans | -64.6 | -49.2 | 176.7 | -176.5 | -176.1 | 67.3 | -173.9 | -0.3 | 111 | E57 Y58 T63 R64 N65 | E57-R61 WeakPolarHBondContact O-CB 3.31Å; E57-R61 PolarHBondContact O-N 2.98Å; Y58-R61 PolarHBondContact O-N 3.15Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 3.25Å; R61-R64 PolarHBondContact O-N 2.64Å; R61-N65 VanDerWaalsContact O-CG 3.26Å; R61-N65 PolarHBondContact O-N 3.05Å; R61-N65 PolarHBondContact O-OD1 2.88Å |
| 62 | N | 98.1 | Very high | 97.7 | Very high | 22 Ų | 22 | 68.3 Ų | 68.3 | 12% | 0.118 | 34% | 0.342 | C | S | . | . | H | α-helix | trans | -64.2 | -40.3 | -179.6 | -78.2 | -72.3 | 0 | 0 | 0 | 111.7 | M44 Y58 R64 N65 V66 | M44-N62 HydrophobicContact CB-CB 4.25Å; M44-N62 HydrophobicContact CG-CB 4.2Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.23Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.44Å; Y58-N62 WeakPolarHBondContact O-CB 3.04Å; Y58-N62 PolarHBondContact O-N 3.46Å; Y58-N62 PolarHBondContact O-ND2 3.01Å; N62-R64 PolarHBondContact O-N 3.15Å; N62-N65 PolarHBondContact O-N 2.81Å; N62-V66 WeakPolarHBondContact O-CG2 3.25Å; N62-V66 PolarHBondContact O-N 3Å |
| 63 | T | 98.6 | Very high | 97.7 | Very high | 11 Ų | 11 | 62.4 Ų | 62.4 | 7% | 0.067 | 31% | 0.314 | C | S | . | . | H | α-helix | trans | -59.6 | -45.6 | 173.9 | -63 | 0 | 0 | 0 | 0 | 111.7 | R43 M44 W59 R61 N65 V66 K67 | R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.14Å; M44-T63 PolarHBondContact N-OG1 2.98Å; W59-T63 VanDerWaalsContact O-CB 3.24Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 3.15Å; W59-T63 PolarHBondContact O-OG1 2.77Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 3.25Å; T63-N65 VanDerWaalsContact C-N 3.35Å; T63-N65 PolarHBondContact O-N 3.47Å; T63-V66 WeakPolarHBondContact O-CG2 3.36Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.13Å; T63-K67 WeakPolarHBondContact O-CG 3.19Å; T63-K67 PolarHBondContact O-N 2.7Å |
| 64 | R | 98.4 | Very high | 97.8 | Very high | 157 Ų | 157 | 62 Ų | 62 | 59% | 0.592 | 31% | 0.307 | S | S | * | . | H | α-helix | trans | -61.2 | -43.7 | 176.3 | -80.4 | 179.7 | -82 | 139.3 | -11 | 111.9 | D60 R61 N62 K67 A68 | D60-R64 WeakPolarHBondContact O-CB 3.33Å; D60-R64 WeakPolarHBondContact O-CG 3.38Å; D60-R64 PolarHBondContact O-N 3.16Å; D60-R64 PolarHBondContact O-NE 2.72Å; R61-R64 PolarHBondContact O-N 2.64Å; N62-R64 PolarHBondContact O-N 3.15Å; R64-K67 PolarHBondContact O-N 2.89Å; R64-A68 PolarHBondContact O-N 2.82Å |
| 65 | N | 97.5 | Very high | 97.8 | Very high | 93 Ų | 93 | 65.8 Ų | 65.8 | 50% | 0.497 | 33% | 0.332 | S | S | . | . | H | α-helix | trans | -62.4 | -48.3 | -180 | -70.2 | -3.8 | 0 | 0 | 0 | 112.1 | R61 N62 T63 K67 A68 H69 | R61-N65 VanDerWaalsContact O-CG 3.26Å; R61-N65 PolarHBondContact O-N 3.05Å; R61-N65 PolarHBondContact O-OD1 2.88Å; N62-N65 PolarHBondContact O-N 2.81Å; T63-N65 VanDerWaalsContact C-N 3.35Å; T63-N65 PolarHBondContact O-N 3.47Å; N65-K67 VanDerWaalsContact C-N 3.33Å; N65-K67 PolarHBondContact O-N 2.82Å; N65-A68 PolarHBondContact O-N 3.37Å; N65-H69 PolarHBondContact O-N 3.31Å |
| 66 | V | 97.7 | Very high | 97.8 | Very high | 16 Ų | 16 | 67.4 Ų | 67.4 | 10% | 0.097 | 33% | 0.334 | C | S | . | . | H | α-helix | trans | -68.7 | -30.8 | 178.5 | -67.8 | 0 | 0 | 0 | 0 | 113 | F21 A23 F35 M44 N62 T63 H69 S70 | F21-V66 HydrophobicContact CE1-CB 4.2Å; A23-V66 HydrophobicContact CB-CG1 4.09Å; F35-V66 HydrophobicContact CB-CB 4.5Å; F35-V66 HydrophobicContact CB-CG2 3.98Å; F35-V66 HydrophobicContact CD1-CB 4.46Å; F35-V66 HydrophobicContact CD1-CG2 4.14Å; F35-V66 HydrophobicContact CD2-CB 4.44Å; F35-V66 HydrophobicContact CD2-CG2 3.34Å; F35-V66 HydrophobicContact CE2-CG2 3.76Å; F35-V66 HydrophobicContact CG-CB 4.22Å; F35-V66 HydrophobicContact CG-CG2 3.55Å; F35-V66 HydrophobicContact CZ-CG2 4.34Å; M44-V66 HydrophobicContact CE-CB 4.35Å; M44-V66 HydrophobicContact CE-CG1 3.36Å; M44-V66 HydrophobicContact CE-CG2 4.11Å; N62-V66 WeakPolarHBondContact O-CG2 3.25Å; N62-V66 PolarHBondContact O-N 3Å; T63-V66 WeakPolarHBondContact O-CG2 3.36Å; V66-H69 PolarHBondContact O-N 2.83Å; V66-S70 WeakPolarHBondContact O-CB 3.04Å; V66-S70 PolarHBondContact O-N 3.29Å |
| 67 | K | 98.1 | Very high | 97.8 | Very high | 79 Ų | 79 | 63.9 Ų | 63.9 | 34% | 0.343 | 31% | 0.31 | S | S | . | . | H | α-helix | trans | -65.2 | -44.9 | 170.8 | -76.7 | -173.1 | 179.4 | -171.9 | 0 | 111.6 | F35 Q42 T63 R64 N65 H69 S70 Q71 | F35-K67 HydrophobicContact CE2-CG 4.15Å; F35-K67 HydrophobicContact CZ-CG 4.02Å; Q42-K67 WeakPolarHBondContact O-CE 3.31Å; Q42-K67 PolarHBondContact O-NZ 2.9Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.13Å; T63-K67 WeakPolarHBondContact O-CG 3.19Å; T63-K67 PolarHBondContact O-N 2.7Å; R64-K67 PolarHBondContact O-N 2.89Å; N65-K67 VanDerWaalsContact C-N 3.33Å; N65-K67 PolarHBondContact O-N 2.82Å; K67-H69 VanDerWaalsContact C-N 3.33Å; K67-H69 PolarHBondContact O-N 3.06Å; K67-S70 PolarHBondContact O-N 3.01Å; K67-S70 PolarHBondContact O-OG 3.47Å; K67-Q71 PolarHBondContact O-N 3.16Å |
| 68 | A | 98.1 | Very high | 97.7 | Very high | 57 Ų | 57 | 59.1 Ų | 59.1 | 47% | 0.471 | 30% | 0.298 | S | S | . | . | H | α-helix | trans | -59.8 | -45.2 | 175.3 | 0 | 0 | 0 | 0 | 0 | 111.4 | R64 N65 S70 Q71 I72 | R64-A68 PolarHBondContact O-N 2.82Å; N65-A68 PolarHBondContact O-N 3.37Å; A68-S70 PolarHBondContact O-N 3Å; A68-Q71 PolarHBondContact O-N 3.11Å; A68-Q71 VanDerWaalsContact O-N 3.14Å; A68-I72 PolarHBondContact O-N 3.02Å |
| 69 | H | 97.5 | Very high | 97.7 | Very high | 45 Ų | 45 | 61 Ų | 61 | 21% | 0.208 | 31% | 0.31 | C | S | . | . | H | α-helix | trans | -61.6 | -41.5 | 176.5 | -168.8 | 94.7 | 0 | 0 | 0 | 112.3 | F21 N65 V66 K67 Q71 I72 D73 M96 | F21-H69 AromaticContact CE2-CD2 3.37Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.02Å; F21-H69 HydrophobicContact CZ-CB 4.45Å; F21-H69 AromaticContact CZ-CD2 3.4Å; F21-H69 VanDerWaalsContact CZ-CD2 3.4Å; F21-H69 WeakPolarHBondContact CZ-CD2 3.44Å; N65-H69 PolarHBondContact O-N 3.31Å; V66-H69 PolarHBondContact O-N 2.83Å; K67-H69 VanDerWaalsContact C-N 3.33Å; K67-H69 PolarHBondContact O-N 3.06Å; H69-Q71 PolarHBondContact O-N 2.04Å; H69-I72 WeakPolarHBondContact O-CB 3.12Å; H69-I72 PolarHBondContact O-N 3.03Å; H69-D73 IonicContact CD2-OD1 2.86Å; H69-D73 IonicContact CD2-OD2 3.42Å; H69-D73 IonicContact CE1-OD1 3.15Å; H69-D73 IonicContact NE2-OD1 3.04Å; H69-D73 PolarHBondContact NE2-OD1 2.94Å; H69-D73 IonicContact NE2-OD2 3.42Å; H69-D73 PolarHBondContact O-N 3.49Å; H69-M96 WeakPolarHBondContact CE1-CE 3.49Å; H69-M96 WeakPolarHBondContact NE2-CE 3.35Å |
| 70 | S | 97.4 | Very high | 97.7 | Very high | 16 Ų | 16 | 59.6 Ų | 59.6 | 11% | 0.112 | 31% | 0.306 | C | S | . | . | H | α-helix | trans | -58.6 | -31.7 | 175.6 | 77.1 | 0 | 0 | 0 | 0 | 113.6 | F21 V66 K67 A68 R74 | F21-S70 VanDerWaalsContact CG-CB 3.49Å; V66-S70 WeakPolarHBondContact O-CB 3.04Å; V66-S70 PolarHBondContact O-N 3.29Å; K67-S70 PolarHBondContact O-N 3.01Å; K67-S70 PolarHBondContact O-OG 3.47Å; A68-S70 PolarHBondContact O-N 3Å; S70-R74 PolarHBondContact O-N 3.42Å; S70-R74 VanDerWaalsContact O-N 3.16Å |
| 71 | Q | 97.5 | Very high | 97.6 | Very high | 106 Ų | 106 | 59.2 Ų | 59.2 | 50% | 0.495 | 30% | 0.298 | S | S | . | . | H | α-helix | trans | -77.4 | -33 | 176.8 | -62.3 | -52.3 | -60.2 | 0 | 0 | 111.9 | K67 A68 H69 R74 V75 | K67-Q71 PolarHBondContact O-N 3.16Å; A68-Q71 PolarHBondContact O-N 3.11Å; A68-Q71 VanDerWaalsContact O-N 3.14Å; H69-Q71 PolarHBondContact O-N 2.04Å; Q71-R74 PolarHBondContact O-N 3.48Å; Q71-V75 WeakPolarHBondContact O-CG2 3.38Å; Q71-V75 PolarHBondContact O-N 2.64Å |
| 72 | I | 97.1 | Very high | 97.5 | Very high | 91 Ų | 91 | 56.7 Ų | 56.7 | 47% | 0.467 | 30% | 0.302 | S | S | . | . | H | α-helix | trans | -62.9 | -52.3 | 172.3 | -66.4 | 168.8 | 0 | 0 | 0 | 109.2 | A68 H69 R74 V75 D76 | A68-I72 PolarHBondContact O-N 3.02Å; H69-I72 WeakPolarHBondContact O-CB 3.12Å; H69-I72 PolarHBondContact O-N 3.03Å; I72-R74 PolarHBondContact O-N 2.86Å; I72-V75 WeakPolarHBondContact O-CA 3.49Å; I72-V75 WeakPolarHBondContact O-CB 3.17Å; I72-V75 PolarHBondContact O-N 2.86Å; I72-D76 WeakPolarHBondContact CG2-OD2 3.32Å; I72-D76 PolarHBondContact O-N 3.48Å |
| 73 | D | 97.2 | Very high | 97.5 | Very high | 6 Ų | 6 | 58.2 Ų | 58.2 | 3% | 0.032 | 31% | 0.307 | C | S | . | . | H | α-helix | trans | -58.1 | -35.2 | 178.6 | -79.9 | 11.7 | 0 | 0 | 0 | 112.9 | S10 F21 H69 V75 D76 L77 | S10-D73 VanDerWaalsContact CB-OD2 3.31Å; S10-D73 WeakPolarHBondContact CB-OD2 3.36Å; F21-D73 HydrophobicContact CD2-CB 4.48Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.39Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.32Å; H69-D73 IonicContact CD2-OD1 2.86Å; H69-D73 IonicContact CD2-OD2 3.42Å; H69-D73 IonicContact CE1-OD1 3.15Å; H69-D73 IonicContact NE2-OD1 3.04Å; H69-D73 PolarHBondContact NE2-OD1 2.94Å; H69-D73 IonicContact NE2-OD2 3.42Å; H69-D73 PolarHBondContact O-N 3.49Å; D73-V75 VanDerWaalsContact C-N 3.34Å; D73-V75 PolarHBondContact O-N 2.88Å; D73-D76 PolarHBondContact O-N 2.88Å; D73-L77 WeakPolarHBondContact O-CB 3.45Å; D73-L77 VanDerWaalsContact O-CG 3.27Å; D73-L77 WeakPolarHBondContact O-CG 3.27Å; D73-L77 PolarHBondContact O-N 2.79Å |
| 74 | R | 96.9 | Very high | 97.5 | Very high | 109 Ų | 109 | 60.9 Ų | 60.9 | 41% | 0.411 | 32% | 0.316 | S | S | . | . | H | α-helix | trans | -60.5 | -44.1 | 174.3 | 175.1 | -170 | 167.7 | 159.8 | 16.3 | 111.6 | E18 P19 S70 Q71 I72 | E18-R74 VanDerWaalsContact CD-NH1 3.26Å; E18-R74 VanDerWaalsContact CD-NH2 3.26Å; E18-R74 IonicContact OE1-CZ 3.48Å; E18-R74 IonicContact OE1-NE 3.11Å; E18-R74 IonicContact OE1-NH1 3.46Å; E18-R74 PolarHBondContact OE1-NH1 3.13Å; E18-R74 VanDerWaalsContact OE1-NH1 3.11Å; E18-R74 IonicContact OE1-NH2 3.11Å; E18-R74 PolarHBondContact OE1-NH2 2.88Å; E18-R74 VanDerWaalsContact OE2-CD 3.32Å; E18-R74 WeakPolarHBondContact OE2-CD 3.26Å; E18-R74 IonicContact OE2-CZ 3.72Å; E18-R74 IonicContact OE2-NE 3.97Å; E18-R74 PolarHBondContact OE2-NE 2.86Å; E18-R74 IonicContact OE2-NH1 2.72Å; E18-R74 PolarHBondContact OE2-NH1 2.87Å; E18-R74 IonicContact OE2-NH2 3.79Å; E18-R74 PolarHBondContact OE2-NH2 3Å; E18-R74 VanDerWaalsContact OE2-NH2 3.15Å; P19-R74 HydrophobicContact CG-CB 4.39Å; P19-R74 HydrophobicContact CG-CG 4.24Å; S70-R74 PolarHBondContact O-N 3.42Å; S70-R74 VanDerWaalsContact O-N 3.16Å; Q71-R74 PolarHBondContact O-N 3.48Å; I72-R74 PolarHBondContact O-N 2.86Å |
| 75 | V | 97.4 | Very high | 97.4 | Very high | 94 Ų | 94 | 60.7 Ų | 60.7 | 57% | 0.57 | 33% | 0.327 | S | S | * | . | H | α-helix | trans | -70.1 | -40.4 | 177.5 | 174.8 | 0 | 0 | 0 | 0 | 110.5 | Q71 I72 D73 L77 G78 T79 | Q71-V75 WeakPolarHBondContact O-CG2 3.38Å; Q71-V75 PolarHBondContact O-N 2.64Å; I72-V75 WeakPolarHBondContact O-CA 3.49Å; I72-V75 WeakPolarHBondContact O-CB 3.17Å; I72-V75 PolarHBondContact O-N 2.86Å; D73-V75 VanDerWaalsContact C-N 3.34Å; D73-V75 PolarHBondContact O-N 2.88Å; V75-L77 PolarHBondContact O-N 2.69Å; V75-G78 PolarHBondContact O-N 2.86Å; V75-T79 PolarHBondContact O-N 3.27Å; V75-T79 PolarHBondContact O-OG1 2.86Å; V75-T79 VanDerWaalsContact O-OG1 3.14Å |
| 76 | D | 97.8 | Very high | 97.4 | Very high | 63 Ų | 63 | 59.1 Ų | 59.1 | 34% | 0.337 | 32% | 0.316 | S | S | . | . | H | α-helix | trans | -67.6 | -35.6 | -179.2 | -71.2 | -19.1 | 0 | 0 | 0 | 112 | I72 D73 G78 T79 L80 I94 | I72-D76 WeakPolarHBondContact CG2-OD2 3.32Å; I72-D76 PolarHBondContact O-N 3.48Å; D73-D76 PolarHBondContact O-N 2.88Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.41Å; D76-T79 PolarHBondContact O-N 2.87Å; D76-T79 VanDerWaalsContact O-N 3.09Å; D76-L80 WeakPolarHBondContact O-CB 3.22Å; D76-L80 WeakPolarHBondContact O-CG 3.05Å; D76-L80 PolarHBondContact O-N 2.87Å; D76-I94 HydrophobicContact CB-CD1 3.71Å |
| 77 | L | 97.8 | Very high | 97.3 | Very high | 10 Ų | 10 | 62 Ų | 62 | 5% | 0.052 | 34% | 0.338 | C | S | . | . | H | α-helix | trans | -56.9 | -40.5 | 172 | -81.9 | 165.1 | 0 | 0 | 0 | 111.9 | S10 P19 D73 V75 R81 H92 I94 Y117 | S10-L77 WeakPolarHBondContact OG-CD1 3.43Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.59Å; D73-L77 WeakPolarHBondContact O-CB 3.45Å; D73-L77 VanDerWaalsContact O-CG 3.27Å; D73-L77 WeakPolarHBondContact O-CG 3.27Å; D73-L77 PolarHBondContact O-N 2.79Å; V75-L77 PolarHBondContact O-N 2.69Å; L77-R81 VanDerWaalsContact O-CB 3.29Å; L77-R81 WeakPolarHBondContact O-CB 3.25Å; L77-R81 PolarHBondContact O-N 2.99Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 4.03Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.77Å; L77-I94 HydrophobicContact CG-CG1 4.09Å; L77-Y117 HydrophobicContact CD2-CE2 4.39Å |
| 78 | G | 96.3 | Very high | 96.9 | Very high | 37 Ų | 37 | 64.7 Ų | 64.7 | 38% | 0.381 | 35% | 0.351 | S | S | . | . | H | α-helix | trans | -69.6 | -39.3 | 175.1 | 0 | 0 | 0 | 0 | 0 | 112.7 | V75 D76 G82 | V75-G78 PolarHBondContact O-N 2.86Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.41Å; G78-G82 PolarHBondContact O-N 3.46Å |
| 79 | T | 97.6 | Very high | 96.7 | Very high | 49 Ų | 49 | 66.2 Ų | 66.2 | 30% | 0.301 | 36% | 0.364 | S | S | . | . | H | α-helix | trans | -66.2 | -49.3 | 178.9 | -60.3 | 0 | 0 | 0 | 0 | 111.7 | V75 D76 G82 Y83 | V75-T79 PolarHBondContact O-N 3.27Å; V75-T79 PolarHBondContact O-OG1 2.86Å; V75-T79 VanDerWaalsContact O-OG1 3.14Å; D76-T79 PolarHBondContact O-N 2.87Å; D76-T79 VanDerWaalsContact O-N 3.09Å; T79-G82 WeakPolarHBondContact O-CA 3.39Å; T79-G82 PolarHBondContact O-N 2.89Å; T79-G82 VanDerWaalsContact O-N 3.09Å; T79-Y83 HydrophobicContact CG2-CD1 4.38Å; T79-Y83 HydrophobicContact CG2-CE1 3.81Å; T79-Y83 HydrophobicContact CG2-CE2 4Å; T79-Y83 PolarHBondContact O-N 3.01Å |
| 80 | L | 97.9 | Very high | 96.5 | Very high | 12 Ų | 12 | 65 Ų | 65 | 6% | 0.063 | 36% | 0.363 | C | S | . | . | H | α-helix | trans | -63.1 | -43.3 | 179.5 | -68.8 | 175.7 | 0 | 0 | 0 | 111.3 | D76 G82 Y83 Y84 I94 Y117 Y122 | D76-L80 WeakPolarHBondContact O-CB 3.22Å; D76-L80 WeakPolarHBondContact O-CG 3.05Å; D76-L80 PolarHBondContact O-N 2.87Å; L80-G82 PolarHBondContact O-N 3.03Å; L80-Y83 HydrophobicContact CD2-CD2 4.15Å; L80-Y83 PolarHBondContact O-N 3.28Å; L80-Y84 HydrophobicContact CD2-CE2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.35Å; L80-Y84 PolarHBondContact O-N 3.16Å; L80-I94 HydrophobicContact CD1-CD1 3.57Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.16Å; L80-Y117 HydrophobicContact CB-CE1 4.06Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.79Å; L80-Y117 HydrophobicContact CD1-CG 3.88Å; L80-Y117 HydrophobicContact CG-CD2 4.4Å; L80-Y117 HydrophobicContact CG-CE2 4.44Å; L80-Y122 HydrophobicContact CD2-CD2 4.41Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.65Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.24Å |
| 81 | R | 96.8 | Very high | 96.5 | Very high | 73 Ų | 73 | 67.7 Ų | 67.7 | 28% | 0.275 | 38% | 0.382 | S | S | . | . | H | α-helix | trans | -52.8 | -41.6 | 172.7 | -174 | -173.5 | 69.2 | 177 | 11.7 | 111.6 | L77 N85 Q86 E88 | L77-R81 VanDerWaalsContact O-CB 3.29Å; L77-R81 WeakPolarHBondContact O-CB 3.25Å; L77-R81 PolarHBondContact O-N 2.99Å; R81-N85 PolarHBondContact O-N 2.93Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.35Å; R81-Q86 PolarHBondContact O-N 3.48Å; R81-E88 IonicContact CZ-OE1 3.45Å; R81-E88 IonicContact NH1-OE1 3.67Å; R81-E88 PolarHBondContact NH1-OE1 2.78Å; R81-E88 IonicContact NH2-OE1 3.41Å; R81-E88 PolarHBondContact NH2-OE1 3.24Å |
| 82 | G | 97 | Very high | 96.5 | Very high | 44 Ų | 44 | 63.3 Ų | 63.3 | 45% | 0.454 | 36% | 0.362 | S | S | . | . | H | α-helix | trans | -65.5 | -46.5 | 174.9 | 0 | 0 | 0 | 0 | 0 | 113.3 | G78 T79 L80 Y84 N85 | G78-G82 PolarHBondContact O-N 3.46Å; T79-G82 WeakPolarHBondContact O-CA 3.39Å; T79-G82 PolarHBondContact O-N 2.89Å; T79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 3.03Å; G82-Y84 PolarHBondContact O-N 3.49Å; G82-N85 PolarHBondContact O-N 3.18Å; G82-N85 VanDerWaalsContact O-N 3.14Å |
| 83 | Y | 97.8 | Very high | 96.6 | Very high | 54 Ų | 54 | 60.7 Ų | 60.7 | 21% | 0.212 | 35% | 0.35 | C | S | . | . | H | α-helix | trans | -58.8 | -37.6 | 177.9 | -69.5 | -7.2 | 0 | 0 | 0 | 112.8 | T79 L80 A138 I141 K145 | T79-Y83 HydrophobicContact CG2-CD1 4.38Å; T79-Y83 HydrophobicContact CG2-CE1 3.81Å; T79-Y83 HydrophobicContact CG2-CE2 4Å; T79-Y83 PolarHBondContact O-N 3.01Å; L80-Y83 HydrophobicContact CD2-CD2 4.15Å; L80-Y83 PolarHBondContact O-N 3.28Å; Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y83-I141 HydrophobicContact CD1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CD1 4.35Å; Y83-I141 HydrophobicContact CE1-CG2 4.1Å; Y83-I141 HydrophobicContact CE2-CB 4.11Å; Y83-I141 HydrophobicContact CE2-CG2 4.12Å; Y83-I141 HydrophobicContact CG-CD1 4.36Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.37Å; Y83-K145 PolarHBondContact OH-NZ 3.28Å |
| 84 | Y | 97.7 | Very high | 96.6 | Very high | 68 Ų | 68 | 60.9 Ų | 60.9 | 27% | 0.267 | 35% | 0.351 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -91.8 | 4.2 | -180 | -68.8 | -73.1 | 0 | 0 | 0 | 114.1 | L80 G82 Q86 Y117 Y122 D136 A138 | L80-Y84 HydrophobicContact CD2-CE2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.35Å; L80-Y84 PolarHBondContact O-N 3.16Å; G82-Y84 PolarHBondContact O-N 3.49Å; Y84-Q86 PolarHBondContact O-N 3.43Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.46Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Y84-Y122 HydrophobicContact CE2-CD2 4.41Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.24Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.85Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; Y84-A138 HydrophobicContact CD1-CB 4.33Å; Y84-A138 HydrophobicContact CE1-CB 3.73Å; Y84-A138 HydrophobicContact CE2-CB 4Å |
| 85 | N | 96.8 | Very high | 96.7 | Very high | 153 Ų | 153 | 59.5 Ų | 59.5 | 82% | 0.818 | 35% | 0.349 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 51.1 | 39.3 | -177.1 | -58.7 | -60.6 | 0 | 0 | 0 | 113.3 | R81 G82 | R81-N85 PolarHBondContact O-N 2.93Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.18Å; G82-N85 VanDerWaalsContact O-N 3.14Å |
| 86 | Q | 97 | Very high | 96.8 | Very high | 59 Ų | 59 | 55.8 Ų | 55.8 | 28% | 0.276 | 33% | 0.326 | S | S | . | . | trans | -87 | 152.4 | -176.5 | -70.7 | 166.5 | -35.1 | 0 | 0 | 111.9 | R81 Y84 H92 Y117 D118 | R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.35Å; R81-Q86 PolarHBondContact O-N 3.48Å; Y84-Q86 PolarHBondContact O-N 3.43Å; Q86-H92 PolarHBondContact NE2-CE1 3.05Å; Q86-H92 PolarHBondContact OE1-CE1 3Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; Q86-H92 PolarHBondContact OE1-ND1 3.33Å; Q86-Y117 PolarHBondContact OE1-OH 3.18Å; Q86-D118 PolarHBondContact NE2-OD2 3.25Å | ||
| 87 | S | 95.1 | Very high | 96.8 | Very high | 78 Ų | 78 | 53.8 Ų | 53.8 | 55% | 0.545 | 32% | 0.315 | S | S | . | . | trans | -72 | 153.1 | -178.5 | 74.1 | 0 | 0 | 0 | 0 | 113 | A89 G90 | S87-A89 PolarHBondContact O-N 2.78Å; S87-G90 PolarHBondContact O-N 3.19Å | ||
| 88 | E | 91.1 | Very high | 96.9 | Very high | 135 Ų | 135 | 55.7 Ų | 55.7 | 63% | 0.631 | 32% | 0.322 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -69.2 | -19.4 | 176.5 | -52.4 | -154.3 | 124.7 | 0 | 0 | 114.4 | P14 R81 G90 | P14-E88 WeakPolarHBondContact CG-O 3.5Å; R81-E88 IonicContact CZ-OE1 3.45Å; R81-E88 IonicContact NH1-OE1 3.67Å; R81-E88 PolarHBondContact NH1-OE1 2.78Å; R81-E88 IonicContact NH2-OE1 3.41Å; R81-E88 PolarHBondContact NH2-OE1 3.24Å; E88-G90 VanDerWaalsContact C-N 3.28Å |
| 89 | A | 92.4 | Very high | 97 | Very high | 88 Ų | 88 | 54 Ų | 54 | 73% | 0.727 | 30% | 0.303 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -77.8 | -14.1 | 179.3 | 0 | 0 | 0 | 0 | 0 | 113 | S87 | S87-A89 PolarHBondContact O-N 2.78Š|
| 90 | G | 93.4 | Very high | 97 | Very high | 20 Ų | 20 | 51.6 Ų | 51.6 | 21% | 0.206 | 29% | 0.289 | C | S | . | . | trans | -77.1 | 135.5 | -179.5 | 0 | 0 | 0 | 0 | 0 | 112.7 | P14 S87 E88 H92 | P14-G90 WeakPolarHBondContact CG-O 3.31Å; S87-G90 PolarHBondContact O-N 3.19Å; E88-G90 VanDerWaalsContact C-N 3.28Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.22Å | ||
| 91 | S | 97.2 | Very high | 97.1 | Very high | 72 Ų | 72 | 52.2 Ų | 52.2 | 50% | 0.503 | 29% | 0.292 | S | S | . | . | trans | -84.4 | 133.3 | 165.2 | 179.7 | 0 | 0 | 0 | 0 | 108.7 | S12 | S12-S91 WeakPolarHBondContact O-CB 3.19Å; S12-S91 PolarHBondContact O-OG 2.89Å | ||
| 92 | H | 98.3 | Very high | 97.2 | Very high | 15 Ų | 15 | 48.8 Ų | 48.8 | 7% | 0.069 | 28% | 0.28 | C | S | . | . | trans | -131.7 | 151.9 | -174.4 | -64 | -72 | 0 | 0 | 0 | 110.4 | V11 S12 L77 Q86 G90 Y117 D118 | V11-H92 WeakPolarHBondContact CA-O 3.5Å; S12-H92 PolarHBondContact N-O 3.11Å; S12-H92 PolarHBondContact OG-N 2.91Å; S12-H92 PolarHBondContact OG-O 3.29Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; Q86-H92 PolarHBondContact NE2-CE1 3.05Å; Q86-H92 PolarHBondContact OE1-CE1 3Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; Q86-H92 PolarHBondContact OE1-ND1 3.33Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.22Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 2.93Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 3.46Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.26Å; H92-D118 IonicContact CG-OD1 2.8Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 3.06Å; H92-D118 IonicContact ND1-OD2 3.28Å; H92-D118 PolarHBondContact ND1-OD2 3.44Å | ||
| 93 | T | 98.6 | Very high | 97.2 | Very high | 35 Ų | 35 | 47.4 Ų | 47.4 | 22% | 0.215 | 27% | 0.265 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.1 | 129 | -176.3 | -53.8 | 0 | 0 | 0 | 0 | 111.3 | T9 S10 V11 Q95 Y117 D118 | T9-T93 HydrophobicContact CG2-CG2 3.83Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.28Å; S10-T93 WeakPolarHBondContact O-CA 3.46Å; V11-T93 HydrophobicContact CG2-CG2 4.06Å; T93-Q95 HydrophobicContact CG2-CG 3.83Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.42Å; T93-Y117 VanDerWaalsContact O-CD2 3.29Å; T93-Y117 WeakPolarHBondContact O-CD2 3.15Å; T93-D118 PolarHBondContact N-OD1 2.93Å; T93-D118 PolarHBondContact O-N 2.9Å |
| 94 | I | 98.7 | Very high | 97 | Very high | 10 Ų | 10 | 50.7 Ų | 50.7 | 5% | 0.051 | 30% | 0.296 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.2 | 135.7 | 162.6 | -64.3 | 174.6 | 0 | 0 | 0 | 107.8 | T9 S10 D76 L77 L80 A116 Y117 | T9-I94 WeakPolarHBondContact CA-O 3.41Å; S10-I94 PolarHBondContact N-O 3.33Å; S10-I94 PolarHBondContact O-N 2.89Å; D76-I94 HydrophobicContact CB-CD1 3.71Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 4.03Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.77Å; L77-I94 HydrophobicContact CG-CG1 4.09Å; L80-I94 HydrophobicContact CD1-CD1 3.57Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; I94-A116 WeakPolarHBondContact CA-O 3.43Å; I94-Y117 HydrophobicContact CG1-CD2 3.92Å; I94-Y117 HydrophobicContact CG1-CE2 4.28Å |
| 95 | Q | 98.8 | Very high | 96.8 | Very high | 81 Ų | 81 | 51.6 Ų | 51.6 | 38% | 0.379 | 31% | 0.305 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.5 | 141 | 169.9 | -55.5 | 179.7 | -93.2 | 0 | 0 | 108.9 | T8 T9 T93 D115 A116 | T8-Q95 WeakPolarHBondContact O-CA 3.5Å; T9-Q95 HydrophobicContact CG2-CG 4.19Å; T93-Q95 HydrophobicContact CG2-CG 3.83Å; Q95-D115 CarbonylContact O-C 3.57Å; Q95-D115 WeakPolarHBondContact O-CA 3.21Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 3.45Å |
| 96 | M | 98.5 | Very high | 96.7 | Very high | 15 Ų | 15 | 45 Ų | 45 | 7% | 0.074 | 27% | 0.274 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.2 | 139.3 | 173.7 | 175.6 | -166.4 | 62.2 | 0 | 0 | 109.4 | F7 T8 H69 Y98 Q113 Q114 D115 | F7-M96 CarbonylContact C-O 3.55Å; F7-M96 WeakPolarHBondContact CA-O 3.23Å; T8-M96 HydrophobicContact CG2-CE 3.62Å; T8-M96 PolarHBondContact N-O 3.26Å; T8-M96 PolarHBondContact O-N 3.14Å; T8-M96 VanDerWaalsContact O-N 3.13Å; T8-M96 WeakPolarHBondContact OG1-CB 2.96Å; T8-M96 WeakPolarHBondContact OG1-CE 3.15Å; H69-M96 WeakPolarHBondContact CE1-CE 3.49Å; H69-M96 WeakPolarHBondContact NE2-CE 3.35Å; M96-Y98 HydrophobicContact CE-CD1 3.37Å; M96-Y98 HydrophobicContact CE-CE1 3.37Å; M96-Y98 HydrophobicContact CG-CD1 4.28Å; M96-Y98 HydrophobicContact SD-CD1 3.94Å; M96-Y98 HydrophobicContact SD-CE1 4.45Å; M96-Q113 PolarHBondContact SD-NE2 2.83Å; M96-Q114 CarbonylContact C-O 3.46Å; M96-Q114 VanDerWaalsContact CA-O 3.27Å; M96-Q114 WeakPolarHBondContact CA-O 3.31Å; M96-D115 WeakPolarHBondContact CG-OD1 3.48Å |
| 97 | M | 98.6 | Very high | 96.7 | Very high | 22 Ų | 22 | 50.1 Ų | 50.1 | 11% | 0.108 | 29% | 0.291 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.3 | 128.2 | 168.8 | -176.4 | -79.6 | -64.5 | 0 | 0 | 109.3 | R5 Y6 F7 Y112 Q113 Q114 | R5-M97 PolarHBondContact NH1-SD 2.88Å; R5-M97 VanDerWaalsContact NH1-SD 3.41Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 3.99Å; F7-M97 HydrophobicContact CE1-CG 3.31Å; F7-M97 HydrophobicContact CG-CG 4.47Å; F7-M97 HydrophobicContact CZ-CG 3.9Å; M97-Y112 HydrophobicContact CE-CD1 4.13Å; M97-Y112 HydrophobicContact CE-CG 4.24Å; M97-Y112 HydrophobicContact SD-CG 4.45Å; M97-Q113 CarbonylContact O-C 3.59Å; M97-Q113 WeakPolarHBondContact O-CA 3.46Å; M97-Q114 HydrophobicContact CE-CB 4.36Å; M97-Q114 HydrophobicContact CE-CG 4.11Å; M97-Q114 PolarHBondContact N-O 2.87Å; M97-Q114 PolarHBondContact O-N 3.4Å |
| 98 | Y | 98.7 | Very high | 96.9 | Very high | 50 Ų | 50 | 49.5 Ų | 49.5 | 20% | 0.196 | 28% | 0.278 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -143.9 | 157.9 | 174.7 | 71.4 | -83.9 | 0 | 0 | 0 | 111.5 | R5 Y6 M96 Y112 Y158 | R5-Y98 WeakPolarHBondContact CA-O 3.38Å; Y6-Y98 HydrophobicContact CD2-CD2 4.37Å; Y6-Y98 AromaticContact CD2-CE2 3.64Å; Y6-Y98 HydrophobicContact CD2-CE2 3.64Å; Y6-Y98 AromaticContact CD2-CZ 3.78Å; Y6-Y98 HydrophobicContact CE2-CE2 4.45Å; Y6-Y98 HydrophobicContact CG-CE1 4.19Å; Y6-Y98 HydrophobicContact CG-CE2 4.03Å; Y6-Y98 AromaticContact CG-CZ 3.67Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.85Å; M96-Y98 HydrophobicContact CE-CD1 3.37Å; M96-Y98 HydrophobicContact CE-CE1 3.37Å; M96-Y98 HydrophobicContact CG-CD1 4.28Å; M96-Y98 HydrophobicContact SD-CD1 3.94Å; M96-Y98 HydrophobicContact SD-CE1 4.45Å; Y98-Y112 WeakPolarHBondContact CA-O 3.41Å; Y98-Y112 WeakPolarHBondContact CB-O 3.49Å; Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.91Å; Y98-Y158 HydrophobicContact CE2-CE1 3.91Å |
| 99 | G | 98.7 | Very high | 97.2 | Very high | 0 Ų | 0 | 48.5 Ų | 48.5 | 0% | 0 | 28% | 0.277 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 155.6 | -173.2 | -179.3 | 0 | 0 | 0 | 0 | 0 | 113.5 | M4 G111 Y112 L159 | M4-G99 CarbonylContact O-C 3.56Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; G99-G111 CarbonylContact O-C 3.54Å; G99-G111 WeakPolarHBondContact O-CA 3.28Å; G99-Y112 PolarHBondContact N-O 3.36Å; G99-Y112 VanDerWaalsContact N-O 3.11Å; G99-Y112 WeakPolarHBondContact O-CD2 3.48Å; G99-Y112 PolarHBondContact O-N 2.85Å; G99-L159 WeakPolarHBondContact O-CD2 3.44Å |
| 100 | C | 98.8 | Very high | 97.5 | Very high | 0 Ų | 0 | 48 Ų | 48 | 0% | 0 | 26% | 0.256 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -137.5 | 151.2 | -174.9 | 56.2 | 0 | 0 | 0 | 0 | 111.5 | S3 M4 F108 R110 C163 | S3-C100 WeakPolarHBondContact CA-O 3.3Å; M4-C100 PolarHBondContact N-O 3.19Å; M4-C100 PolarHBondContact O-N 2.82Å; C100-F108 HydrophobicContact CB-CD2 4.49Å; C100-F108 HydrophobicContact CB-CE2 4.24Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 VanDerWaalsContact CA-O 3.25Å; C100-R110 WeakPolarHBondContact CA-O 3.35Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.5Å; C100-C163 PolarHBondContact N-SG 3.34Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.97Å |
| 101 | D | 98.7 | Very high | 97.7 | Very high | 24 Ų | 24 | 47.3 Ų | 47.3 | 13% | 0.128 | 25% | 0.249 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -110.3 | 144.8 | 169.8 | -56.6 | -17.8 | 0 | 0 | 0 | 109.1 | H2 S3 R5 L109 R110 Y112 | H2-D101 WeakPolarHBondContact O-CA 3.27Å; S3-D101 WeakPolarHBondContact CB-OD1 3.16Å; R5-D101 IonicContact CZ-OD1 3.71Å; R5-D101 IonicContact NE-OD1 3.77Å; R5-D101 IonicContact NH2-OD1 3.99Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å; R5-D101 VanDerWaalsContact NH2-OD1 3.07Å; R5-D101 IonicContact NH2-OD2 3.62Å; D101-L109 HydrophobicContact CB-CB 4.38Å; D101-L109 WeakPolarHBondContact O-CB 3.17Å; D101-L109 PolarHBondContact O-N 3.2Å; D101-R110 HydrophobicContact CB-CB 4.37Å; D101-R110 PolarHBondContact N-O 3.15Å; D101-R110 PolarHBondContact O-N 2.84Å; D101-Y112 VanDerWaalsContact CG-CE2 3.5Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.29Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.4Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 2.81Å |
| 102 | V | 98.6 | Very high | 97.8 | Very high | 2 Ų | 2 | 45.5 Ų | 45.5 | 1% | 0.012 | 23% | 0.231 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 144.4 | 173.7 | -62.8 | 0 | 0 | 0 | 0 | 111.8 | S1 H2 R107 V164 L167 | S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.47Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.85Å; H2-V102 VanDerWaalsContact N-O 3.07Å; H2-V102 PolarHBondContact O-N 3.13Å; V102-R107 CarbonylContact C-O 3.52Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.35Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.92Å; V102-V164 HydrophobicContact CG1-CG2 4.07Å; V102-L167 HydrophobicContact CB-CD2 4.4Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.69Å; V102-L167 HydrophobicContact CG2-CG 4.29Å |
| 103 | G | 97.5 | Very high | 97.8 | Very high | 15 Ų | 15 | 45.5 Ų | 45.5 | 16% | 0.155 | 23% | 0.231 | C | C | . | . | trans | -64.5 | 173.5 | 172.5 | 0 | 0 | 0 | 0 | 0 | 112.7 | D105 G106 R107 | G103-D105 PolarHBondContact O-N 2.79Å; G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 2.98Å; G103-R107 PolarHBondContact N-O 2.91Å | ||
| 104 | S | 93.9 | Very high | 97.8 | Very high | 122 Ų | 122 | 47.8 Ų | 47.8 | 85% | 0.853 | 24% | 0.239 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -62.8 | -22.5 | 173.7 | 50.9 | 0 | 0 | 0 | 0 | 113.3 | ||
| 105 | D | 93.9 | Very high | 97.8 | Very high | 87 Ų | 87 | 48.6 Ų | 48.6 | 47% | 0.465 | 24% | 0.244 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -85.2 | 6.1 | 172.4 | 61.4 | 3.4 | 0 | 0 | 0 | 113 | G103 R107 | G103-D105 PolarHBondContact O-N 2.79Å; D105-R107 PolarHBondContact O-N 2.83Å; D105-R107 WeakPolarHBondContact OD1-CB 3.27Å; D105-R107 PolarHBondContact OD1-N 3.12Å; D105-R107 IonicContact OD2-CZ 3.53Å; D105-R107 IonicContact OD2-NE 3.27Å; D105-R107 PolarHBondContact OD2-NE 2.82Å; D105-R107 IonicContact OD2-NH2 2.86Å; D105-R107 PolarHBondContact OD2-NH2 3.26Å |
| 106 | G | 93.8 | Very high | 97.8 | Very high | 15 Ų | 15 | 45.6 Ų | 45.6 | 16% | 0.155 | 23% | 0.233 | C | C | . | . | S | Bend | trans | 71.4 | 2.8 | -179 | 0 | 0 | 0 | 0 | 0 | 114.4 | G103 R168 | G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 2.98Å; G106-R168 PolarHBondContact O-NE 3.17Å; G106-R168 PolarHBondContact O-NH2 3.45Å |
| 107 | R | 97.2 | Very high | 97.8 | Very high | 167 Ų | 167 | 45.4 Ų | 45.4 | 63% | 0.63 | 23% | 0.231 | S | C | * | . | trans | -76.9 | 150.8 | 178.9 | -71.5 | -173 | -80.9 | 172.8 | -6 | 111.2 | V102 G103 D105 L109 | V102-R107 CarbonylContact C-O 3.52Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.35Å; G103-R107 PolarHBondContact N-O 2.91Å; D105-R107 PolarHBondContact O-N 2.83Å; D105-R107 WeakPolarHBondContact OD1-CB 3.27Å; D105-R107 PolarHBondContact OD1-N 3.12Å; D105-R107 IonicContact OD2-CZ 3.53Å; D105-R107 IonicContact OD2-NE 3.27Å; D105-R107 PolarHBondContact OD2-NE 2.82Å; D105-R107 IonicContact OD2-NH2 2.86Å; D105-R107 PolarHBondContact OD2-NH2 3.26Å; R107-L109 PolarHBondContact O-N 2.9Å | ||
| 108 | F | 98.5 | Very high | 97.8 | Very high | 65 Ų | 65 | 47.3 Ų | 47.3 | 29% | 0.285 | 24% | 0.242 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -52.5 | 128.2 | 175.2 | 179.2 | -100.7 | 0 | 0 | 0 | 110.5 | C100 R110 L129 L159 E160 V164 | C100-F108 HydrophobicContact CB-CD2 4.49Å; C100-F108 HydrophobicContact CB-CE2 4.24Å; F108-R110 WeakPolarHBondContact CE2-O 3.47Å; F108-L129 HydrophobicContact CE1-CD1 4.04Å; F108-L129 HydrophobicContact CZ-CD1 3.7Å; F108-L159 WeakPolarHBondContact CD2-O 3.43Å; F108-L159 HydrophobicContact CE2-CB 4.37Å; F108-L159 WeakPolarHBondContact CE2-O 3.33Å; F108-E160 HydrophobicContact CD1-CG 4.2Å; F108-E160 HydrophobicContact CD2-CG 4.49Å; F108-E160 HydrophobicContact CE1-CG 4.09Å; F108-E160 HydrophobicContact CE2-CG 4.38Å; F108-E160 HydrophobicContact CG-CG 4.4Å; F108-E160 HydrophobicContact CZ-CG 4.18Å; F108-V164 HydrophobicContact CB-CG2 4.04Å; F108-V164 HydrophobicContact CD2-CG2 3.73Å; F108-V164 HydrophobicContact CG-CG2 4.38Å |
| 109 | L | 98.1 | Very high | 97.7 | Very high | 114 Ų | 114 | 47.6 Ų | 47.6 | 60% | 0.597 | 26% | 0.26 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -111 | -46.9 | 177 | -178.8 | 63.8 | 0 | 0 | 0 | 110.9 | D101 R107 | D101-L109 HydrophobicContact CB-CB 4.38Å; D101-L109 WeakPolarHBondContact O-CB 3.17Å; D101-L109 PolarHBondContact O-N 3.2Å; R107-L109 PolarHBondContact O-N 2.9Å |
| 110 | R | 98.2 | Very high | 97.7 | Very high | 78 Ų | 78 | 55.4 Ų | 55.4 | 29% | 0.294 | 29% | 0.294 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -158 | 149.6 | -175.5 | -175.1 | 164.6 | 176.1 | 132.2 | 3.1 | 112 | C100 D101 F108 Y112 E127 | C100-R110 CarbonylContact C-O 3.56Å; C100-R110 VanDerWaalsContact CA-O 3.25Å; C100-R110 WeakPolarHBondContact CA-O 3.35Å; D101-R110 HydrophobicContact CB-CB 4.37Å; D101-R110 PolarHBondContact N-O 3.15Å; D101-R110 PolarHBondContact O-N 2.84Å; F108-R110 WeakPolarHBondContact CE2-O 3.47Å; R110-Y112 HydrophobicContact CB-CE2 4.12Å; R110-Y112 VanDerWaalsContact CD-CZ 3.43Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.46Å; R110-Y112 HydrophobicContact CG-CD2 4.41Å; R110-Y112 HydrophobicContact CG-CE1 4.2Å; R110-Y112 HydrophobicContact CG-CE2 3.71Å; R110-Y112 VanDerWaalsContact NE-CE1 3.3Å; R110-E127 VanDerWaalsContact CZ-CG 3.47Å; R110-E127 IonicContact CZ-OE1 3.15Å; R110-E127 IonicContact CZ-OE2 3.36Å; R110-E127 IonicContact NH1-OE1 2.8Å; R110-E127 PolarHBondContact NH1-OE1 3.3Å; R110-E127 IonicContact NH1-OE2 3.54Å; R110-E127 PolarHBondContact NH1-OE2 3.41Å; R110-E127 VanDerWaalsContact NH1-OE2 3.16Å; R110-E127 VanDerWaalsContact NH2-CD 3.28Å; R110-E127 IonicContact NH2-OE1 2.75Å; R110-E127 PolarHBondContact NH2-OE1 3.22Å |
| 111 | G | 98.6 | Very high | 97.7 | Very high | 5 Ų | 5 | 61.9 Ų | 61.9 | 5% | 0.052 | 33% | 0.329 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.1 | 155.4 | 173.8 | 0 | 0 | 0 | 0 | 0 | 111.1 | G99 | G99-G111 CarbonylContact O-C 3.54Å; G99-G111 WeakPolarHBondContact O-CA 3.28Å |
| 112 | Y | 98.6 | Very high | 97.7 | Very high | 33 Ų | 33 | 61.3 Ų | 61.3 | 13% | 0.129 | 33% | 0.325 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -137.1 | 139.4 | -177.5 | -56 | -95.9 | 0 | 0 | 0 | 110.3 | R5 M97 Y98 G99 D101 R110 | R5-Y112 VanDerWaalsContact CZ-CE2 3.49Å; R5-Y112 PolarHBondContact NH2-OH 2.89Å; M97-Y112 HydrophobicContact CE-CD1 4.13Å; M97-Y112 HydrophobicContact CE-CG 4.24Å; M97-Y112 HydrophobicContact SD-CG 4.45Å; Y98-Y112 WeakPolarHBondContact CA-O 3.41Å; Y98-Y112 WeakPolarHBondContact CB-O 3.49Å; G99-Y112 PolarHBondContact N-O 3.36Å; G99-Y112 VanDerWaalsContact N-O 3.11Å; G99-Y112 WeakPolarHBondContact O-CD2 3.48Å; G99-Y112 PolarHBondContact O-N 2.85Å; D101-Y112 VanDerWaalsContact CG-CE2 3.5Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.29Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.4Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 2.81Å; R110-Y112 HydrophobicContact CB-CE2 4.12Å; R110-Y112 VanDerWaalsContact CD-CZ 3.43Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.46Å; R110-Y112 HydrophobicContact CG-CD2 4.41Å; R110-Y112 HydrophobicContact CG-CE1 4.2Å; R110-Y112 HydrophobicContact CG-CE2 3.71Å; R110-Y112 VanDerWaalsContact NE-CE1 3.3Å |
| 113 | Q | 98.5 | Very high | 97.7 | Very high | 15 Ų | 15 | 61.4 Ų | 61.4 | 7% | 0.07 | 33% | 0.325 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -148.3 | 115.8 | 162 | 173.5 | 75.3 | 22.4 | 0 | 0 | 106 | M96 M97 D115 A124 L125 W132 L155 | M96-Q113 PolarHBondContact SD-NE2 2.83Å; M97-Q113 CarbonylContact O-C 3.59Å; M97-Q113 WeakPolarHBondContact O-CA 3.46Å; Q113-D115 PolarHBondContact NE2-OD1 3.16Å; Q113-A124 WeakPolarHBondContact O-CA 3.37Å; Q113-L125 HydrophobicContact CB-CB 3.83Å; Q113-L125 HydrophobicContact CB-CD2 4.26Å; Q113-L125 PolarHBondContact O-N 2.9Å; Q113-W132 HydrophobicContact CG-CZ3 4.32Å; Q113-L155 HydrophobicContact CB-CD1 4.05Å; Q113-L155 HydrophobicContact CG-CD1 3.76Å |
| 114 | Q | 98.6 | Very high | 97.8 | Very high | 83 Ų | 83 | 61.8 Ų | 61.8 | 39% | 0.388 | 33% | 0.327 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.1 | 128.5 | -177.3 | -62.9 | 178.5 | -8.3 | 0 | 0 | 109.2 | M96 M97 A124 | M96-Q114 CarbonylContact C-O 3.46Å; M96-Q114 VanDerWaalsContact CA-O 3.27Å; M96-Q114 WeakPolarHBondContact CA-O 3.31Å; M97-Q114 HydrophobicContact CE-CB 4.36Å; M97-Q114 HydrophobicContact CE-CG 4.11Å; M97-Q114 PolarHBondContact N-O 2.87Å; M97-Q114 PolarHBondContact O-N 3.4Å; Q114-A124 HydrophobicContact CG-CB 3.97Å |
| 115 | D | 98.7 | Very high | 98 | Very high | 28 Ų | 28 | 56.6 Ų | 56.6 | 15% | 0.15 | 29% | 0.29 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -118.3 | 140.4 | -179.5 | -59.5 | 16 | 0 | 0 | 0 | 108.7 | Q95 M96 Q113 Y122 I123 W146 | Q95-D115 CarbonylContact O-C 3.57Å; Q95-D115 WeakPolarHBondContact O-CA 3.21Å; M96-D115 WeakPolarHBondContact CG-OD1 3.48Å; Q113-D115 PolarHBondContact NE2-OD1 3.16Å; D115-Y122 WeakPolarHBondContact O-CA 3.39Å; D115-Y122 WeakPolarHBondContact O-CB 3.15Å; D115-Y122 PolarHBondContact O-N 3.28Å; D115-I123 HydrophobicContact CB-CG2 3.99Å; D115-I123 PolarHBondContact N-O 3.36Å; D115-I123 PolarHBondContact O-N 3.33Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.21Å |
| 116 | A | 98.8 | Very high | 98.2 | Very high | 18 Ų | 18 | 54.5 Ų | 54.5 | 15% | 0.149 | 28% | 0.279 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -130.2 | 147.3 | 178.2 | 0 | 0 | 0 | 0 | 0 | 110.5 | I94 Q95 K120 | I94-A116 WeakPolarHBondContact CA-O 3.43Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 3.45Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.27Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å |
| 117 | Y | 98.8 | Very high | 98.4 | Very high | 11 Ų | 11 | 60.2 Ų | 60.2 | 4% | 0.043 | 30% | 0.301 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.4 | 127.5 | 177.5 | -172.8 | -120.6 | 0 | 0 | 0 | 110.4 | L77 L80 Y84 Q86 H92 T93 I94 G119 K120 | L77-Y117 HydrophobicContact CD2-CE2 4.39Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.16Å; L80-Y117 HydrophobicContact CB-CE1 4.06Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.43Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.43Å; L80-Y117 HydrophobicContact CD1-CE2 3.79Å; L80-Y117 HydrophobicContact CD1-CG 3.88Å; L80-Y117 HydrophobicContact CG-CD2 4.4Å; L80-Y117 HydrophobicContact CG-CE2 4.44Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.46Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Q86-Y117 PolarHBondContact OE1-OH 3.18Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 2.93Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 3.46Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.42Å; T93-Y117 VanDerWaalsContact O-CD2 3.29Å; T93-Y117 WeakPolarHBondContact O-CD2 3.15Å; I94-Y117 HydrophobicContact CG1-CD2 3.92Å; I94-Y117 HydrophobicContact CG1-CE2 4.28Å; Y117-G119 PolarHBondContact O-N 3.26Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 2.65Å; Y117-K120 PolarHBondContact O-N 3.27Å |
| 118 | D | 98.3 | Very high | 98.5 | Very high | 61 Ų | 61 | 56 Ų | 56 | 33% | 0.326 | 29% | 0.291 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 49.8 | 39.1 | -176.1 | -67.6 | -20.2 | 0 | 0 | 0 | 113.3 | Q86 H92 T93 K120 | Q86-D118 PolarHBondContact NE2-OD2 3.25Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 IonicContact CE1-OD2 3.26Å; H92-D118 IonicContact CG-OD1 2.8Å; H92-D118 IonicContact CG-OD2 3.39Å; H92-D118 IonicContact ND1-OD1 3.06Å; H92-D118 IonicContact ND1-OD2 3.28Å; H92-D118 PolarHBondContact ND1-OD2 3.44Å; T93-D118 PolarHBondContact N-OD1 2.93Å; T93-D118 PolarHBondContact O-N 2.9Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.9Å |
| 119 | G | 97.4 | Very high | 98.5 | Very high | 57 Ų | 57 | 53.1 Ų | 53.1 | 59% | 0.588 | 28% | 0.279 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 77.8 | 10.1 | 177.3 | 0 | 0 | 0 | 0 | 0 | 115.1 | Y117 | Y117-G119 PolarHBondContact O-N 3.26Å; Y117-G119 VanDerWaalsContact O-N 3.16Å |
| 120 | K | 98.4 | Very high | 98.5 | Very high | 163 Ų | 163 | 55.8 Ų | 55.8 | 71% | 0.709 | 28% | 0.281 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -116.1 | 146.7 | 175.3 | -62.6 | -179.8 | -178.1 | 177 | 0 | 110.5 | A116 Y117 D118 Y122 | A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.27Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å; Y117-K120 PolarHBondContact N-O 2.65Å; Y117-K120 PolarHBondContact O-N 3.27Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.9Å; K120-Y122 PolarHBondContact O-N 2.92Å |
| 121 | D | 98.6 | Very high | 98.5 | Very high | 136 Ų | 136 | 54 Ų | 54 | 73% | 0.727 | 28% | 0.281 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -52.2 | 139.3 | 173 | -64 | -11.3 | 0 | 0 | 0 | 110.4 | A135 | D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.13Å |
| 122 | Y | 98.8 | Very high | 98.5 | Very high | 12 Ų | 12 | 54.4 Ų | 54.4 | 5% | 0.047 | 28% | 0.281 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -118 | -65.4 | 178 | -178.5 | -111.1 | 0 | 0 | 0 | 110.3 | L80 Y84 D115 K120 A135 A138 A139 T142 | L80-Y122 HydrophobicContact CD2-CD2 4.41Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.65Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.24Å; Y84-Y122 HydrophobicContact CE2-CD2 4.41Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.24Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.42Å; D115-Y122 WeakPolarHBondContact O-CA 3.39Å; D115-Y122 WeakPolarHBondContact O-CB 3.15Å; D115-Y122 PolarHBondContact O-N 3.28Å; K120-Y122 PolarHBondContact O-N 2.92Å; Y122-A135 PolarHBondContact O-N 2.87Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 2.89Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.35Å; Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.25Å |
| 123 | I | 98.8 | Very high | 98.5 | Very high | 4 Ų | 4 | 56.7 Ų | 56.7 | 2% | 0.021 | 30% | 0.298 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -145.8 | 142.1 | 177.8 | -167.6 | 169.7 | 0 | 0 | 0 | 110.5 | D115 W132 T133 T134 T142 Q143 W146 | D115-I123 HydrophobicContact CB-CG2 3.99Å; D115-I123 PolarHBondContact N-O 3.36Å; D115-I123 PolarHBondContact O-N 3.33Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.25Å; I123-W132 HydrophobicContact CD1-CE3 4.09Å; I123-W132 HydrophobicContact CD1-CG 4.3Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CD2 4.48Å; I123-W132 HydrophobicContact CG1-CE3 3.95Å; I123-T133 WeakPolarHBondContact CA-O 3.4Å; I123-T134 HydrophobicContact CD1-CG2 3.92Å; I123-T134 HydrophobicContact CG1-CG2 3.91Å; I123-T142 HydrophobicContact CD1-CG2 4.22Å; I123-Q143 HydrophobicContact CD1-CB 3.94Å; I123-W146 HydrophobicContact CD1-CE3 3.99Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å |
| 124 | A | 98.8 | Very high | 98.5 | Very high | 24 Ų | 24 | 57.6 Ų | 57.6 | 20% | 0.198 | 30% | 0.304 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -135.5 | 138 | 179.1 | 0 | 0 | 0 | 0 | 0 | 111.4 | Q113 Q114 W132 T133 | Q113-A124 WeakPolarHBondContact O-CA 3.37Å; Q114-A124 HydrophobicContact CG-CB 3.97Å; A124-W132 CarbonylContact O-C 3.5Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; A124-T133 PolarHBondContact N-O 3.11Å; A124-T133 PolarHBondContact O-N 3.44Å |
| 125 | L | 98.8 | Very high | 98.5 | Very high | 12 Ų | 12 | 56.5 Ų | 56.5 | 6% | 0.063 | 31% | 0.31 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -72.3 | 128.7 | 169.9 | -175.1 | 67.1 | 0 | 0 | 0 | 109.1 | Q113 L129 W132 A152 L155 L159 | Q113-L125 HydrophobicContact CB-CB 3.83Å; Q113-L125 HydrophobicContact CB-CD2 4.26Å; Q113-L125 PolarHBondContact O-N 2.9Å; L125-L129 HydrophobicContact CD2-CB 4.43Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.23Å; L125-W132 HydrophobicContact CB-CZ3 3.63Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.13Å; L125-W132 HydrophobicContact CD1-CH2 3.93Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 3.99Å; L125-W132 HydrophobicContact CG-CZ3 4.39Å; L125-A152 HydrophobicContact CD1-CB 3.95Å; L125-L155 HydrophobicContact CD2-CB 4.22Å; L125-L155 HydrophobicContact CD2-CD1 4.32Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å |
| 126 | N | 98.8 | Very high | 98.4 | Very high | 43 Ų | 43 | 57.8 Ų | 57.8 | 23% | 0.23 | 32% | 0.316 | C | S | . | . | trans | -73.9 | 164.7 | 178.8 | -67 | -26.2 | 0 | 0 | 0 | 111.4 | D128 L129 S131 W132 T133 | N126-D128 PolarHBondContact O-N 3.04Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 WeakPolarHBondContact O-CA 3.48Å; N126-L129 PolarHBondContact O-N 3.49Å; N126-S131 WeakPolarHBondContact CB-O 3.44Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 2.93Å; N126-W132 PolarHBondContact ND2-N 2.85Å; N126-T133 WeakPolarHBondContact OD1-CB 3.35Å; N126-T133 PolarHBondContact OD1-N 2.64Å; N126-T133 PolarHBondContact OD1-OG1 2.84Å | ||
| 127 | E | 98 | Very high | 98.3 | Very high | 136 Ų | 136 | 63.1 Ų | 63.1 | 64% | 0.636 | 34% | 0.34 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -60.5 | -24 | -177.8 | -57.8 | -173 | -172.7 | 0 | 0 | 113.8 | R110 L129 | R110-E127 VanDerWaalsContact CZ-CG 3.47Å; R110-E127 IonicContact CZ-OE1 3.15Å; R110-E127 IonicContact CZ-OE2 3.36Å; R110-E127 IonicContact NH1-OE1 2.8Å; R110-E127 PolarHBondContact NH1-OE1 3.3Å; R110-E127 IonicContact NH1-OE2 3.54Å; R110-E127 PolarHBondContact NH1-OE2 3.41Å; R110-E127 VanDerWaalsContact NH1-OE2 3.16Å; R110-E127 VanDerWaalsContact NH2-CD 3.28Å; R110-E127 IonicContact NH2-OE1 2.75Å; R110-E127 PolarHBondContact NH2-OE1 3.22Å; E127-L129 PolarHBondContact O-N 2.95Å |
| 128 | D | 98.1 | Very high | 98.2 | Very high | 78 Ų | 78 | 63.1 Ų | 63.1 | 42% | 0.417 | 34% | 0.342 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -71.4 | -8.5 | 175.3 | 68.6 | 4.6 | 0 | 0 | 0 | 113.5 | N126 R130 S131 | N126-D128 PolarHBondContact O-N 3.04Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-R130 WeakPolarHBondContact O-CG 3.36Å; D128-R130 PolarHBondContact O-N 3.25Å; D128-R130 PolarHBondContact OD1-N 3Å; D128-S131 VanDerWaalsContact CG-OG 3.22Å; D128-S131 PolarHBondContact OD1-N 3.36Å; D128-S131 PolarHBondContact OD1-OG 2.65Å; D128-S131 VanDerWaalsContact OD1-OG 3.11Å; D128-S131 WeakPolarHBondContact OD2-CB 3.45Å; D128-S131 PolarHBondContact OD2-OG 3.41Å |
| 129 | L | 98.4 | Very high | 98.2 | Very high | 4 Ų | 4 | 60.2 Ų | 60.2 | 2% | 0.021 | 33% | 0.327 | C | S | . | . | S | Bend | trans | 53.3 | 29.9 | -175.3 | -51 | 179.2 | 0 | 0 | 0 | 113.6 | F108 L125 N126 E127 R156 L159 E160 | F108-L129 HydrophobicContact CE1-CD1 4.04Å; F108-L129 HydrophobicContact CZ-CD1 3.7Å; L125-L129 HydrophobicContact CD2-CB 4.43Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; N126-L129 WeakPolarHBondContact O-CA 3.48Å; N126-L129 PolarHBondContact O-N 3.49Å; E127-L129 PolarHBondContact O-N 2.95Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.96Å; L129-R156 HydrophobicContact CD1-CG 3.96Å; L129-L159 HydrophobicContact CD2-CD1 4.01Å; L129-E160 HydrophobicContact CD1-CG 4.06Å |
| 130 | R | 98 | Very high | 98.3 | Very high | 170 Ų | 170 | 60.2 Ų | 60.2 | 64% | 0.642 | 31% | 0.311 | S | S | * | . | S | Bend | trans | -135.6 | -34.2 | -174.9 | -70.4 | 171.3 | -171.9 | -134.6 | 4.8 | 112.6 | D128 | D128-R130 WeakPolarHBondContact O-CG 3.36Å; D128-R130 PolarHBondContact O-N 3.25Å; D128-R130 PolarHBondContact OD1-N 3Å |
| 131 | S | 98.3 | Very high | 98.3 | Very high | 41 Ų | 41 | 55.6 Ų | 55.6 | 29% | 0.287 | 29% | 0.294 | S | S | . | . | trans | -113.2 | 165.3 | -177.4 | 64.2 | 0 | 0 | 0 | 0 | 111.8 | N126 D128 | N126-S131 WeakPolarHBondContact CB-O 3.44Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 2.93Å; D128-S131 VanDerWaalsContact CG-OG 3.22Å; D128-S131 PolarHBondContact OD1-N 3.36Å; D128-S131 PolarHBondContact OD1-OG 2.65Å; D128-S131 VanDerWaalsContact OD1-OG 3.11Å; D128-S131 WeakPolarHBondContact OD2-CB 3.45Å; D128-S131 PolarHBondContact OD2-OG 3.41Å | ||
| 132 | W | 98.8 | Very high | 98.3 | Very high | 14 Ų | 14 | 50 Ų | 50 | 5% | 0.053 | 26% | 0.264 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.1 | 143.8 | -175.5 | -57.8 | 94.9 | 0 | 0 | 0 | 110.7 | Q113 I123 A124 L125 N126 Q143 W146 V151 A152 L155 | Q113-W132 HydrophobicContact CG-CZ3 4.32Å; I123-W132 HydrophobicContact CD1-CB 4.19Å; I123-W132 HydrophobicContact CD1-CD2 4.25Å; I123-W132 HydrophobicContact CD1-CE3 4.09Å; I123-W132 HydrophobicContact CD1-CG 4.3Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CD2 4.48Å; I123-W132 HydrophobicContact CG1-CE3 3.95Å; A124-W132 CarbonylContact O-C 3.5Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.23Å; L125-W132 HydrophobicContact CB-CZ3 3.63Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.13Å; L125-W132 HydrophobicContact CD1-CH2 3.93Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 3.99Å; L125-W132 HydrophobicContact CG-CZ3 4.39Å; N126-W132 PolarHBondContact ND2-N 2.85Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 HydrophobicContact CG-CG 4.48Å; W132-W146 HydrophobicContact CD2-CE3 4.11Å; W132-W146 AromaticContact CE2-CE3 3.9Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 AromaticContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CH2-CD2 4.34Å; W132-W146 AromaticContact CH2-CE3 3.19Å; W132-W146 HydrophobicContact CH2-CE3 3.19Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CZ2-CB 4.46Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4.07Å; W132-W146 AromaticContact CZ3-CE3 3.47Å; W132-W146 HydrophobicContact CZ3-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.47Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-V151 HydrophobicContact CH2-CG1 4.32Å; W132-V151 HydrophobicContact CZ2-CB 4.26Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W132-A152 HydrophobicContact CZ2-CB 3.98Å; W132-L155 HydrophobicContact CH2-CD1 3.43Å; W132-L155 VanDerWaalsContact CH2-CD1 3.43Å; W132-L155 HydrophobicContact CZ2-CD1 4.14Å; W132-L155 HydrophobicContact CZ3-CD1 4.35Å |
| 133 | T | 98.7 | Very high | 98.2 | Very high | 80 Ų | 80 | 51.1 Ų | 51.1 | 49% | 0.491 | 27% | 0.27 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -103 | 130.7 | 163.3 | -66.2 | 0 | 0 | 0 | 0 | 108.5 | I123 A124 N126 | I123-T133 WeakPolarHBondContact CA-O 3.4Å; A124-T133 PolarHBondContact N-O 3.11Å; A124-T133 PolarHBondContact O-N 3.44Å; N126-T133 WeakPolarHBondContact OD1-CB 3.35Å; N126-T133 PolarHBondContact OD1-N 2.64Å; N126-T133 PolarHBondContact OD1-OG1 2.84Å |
| 134 | T | 98.6 | Very high | 98.2 | Very high | 34 Ų | 34 | 58.2 Ų | 58.2 | 21% | 0.209 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114 | 141.5 | 179 | 47.9 | 0 | 0 | 0 | 0 | 110.7 | I123 A139 Q143 | I123-T134 HydrophobicContact CD1-CG2 3.92Å; I123-T134 HydrophobicContact CG1-CG2 3.91Å; T134-A139 HydrophobicContact CG2-CB 3.93Å; T134-Q143 HydrophobicContact CG2-CB 3.67Å; T134-Q143 HydrophobicContact CG2-CG 4.3Å; T134-Q143 VanDerWaalsContact CG2-OE1 3.25Å; T134-Q143 PolarHBondContact OG1-OE1 3.19Å |
| 135 | A | 98.1 | Very high | 98.2 | Very high | 60 Ų | 60 | 62.9 Ų | 62.9 | 50% | 0.496 | 31% | 0.312 | S | S | . | . | S | Bend | trans | -81 | -31.6 | -178.2 | 0 | 0 | 0 | 0 | 0 | 113.2 | D121 Y122 | D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.13Å; Y122-A135 PolarHBondContact O-N 2.87Å |
| 136 | D | 97.6 | Very high | 98.2 | Very high | 55 Ų | 55 | 65 Ų | 65 | 29% | 0.294 | 32% | 0.319 | S | S | . | . | S | Bend | trans | -153.6 | -176.2 | -177.2 | 65.7 | 30.9 | 0 | 0 | 0 | 113.4 | Y84 A138 A139 Q140 | Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.85Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.86Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 WeakPolarHBondContact OD1-CB 3.34Å; D136-A138 PolarHBondContact OD1-N 3.21Å; D136-A139 PolarHBondContact O-N 3.28Å; D136-A139 PolarHBondContact OD1-N 2.61Å; D136-Q140 PolarHBondContact O-N 2.88Å; D136-Q140 VanDerWaalsContact O-N 3.16Å |
| 137 | M | 97.1 | Very high | 98.2 | Very high | 130 Ų | 130 | 67.3 Ų | 67.3 | 64% | 0.64 | 33% | 0.329 | S | S | * | . | H | α-helix | trans | -66.5 | -27.9 | -179.6 | -66.4 | -59 | -59.2 | 0 | 0 | 113.7 | ||
| 138 | A | 97.2 | Very high | 98.2 | Very high | 11 Ų | 11 | 65 Ų | 65 | 9% | 0.091 | 33% | 0.333 | C | S | . | . | H | α-helix | trans | -71.1 | -43.9 | 175.8 | 0 | 0 | 0 | 0 | 0 | 109.9 | Y83 Y84 Y122 D136 Q140 I141 | Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CD1-CB 4.33Å; Y84-A138 HydrophobicContact CE1-CB 3.73Å; Y84-A138 HydrophobicContact CE2-CB 4Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 2.89Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.86Å; D136-A138 WeakPolarHBondContact OD1-CA 3.44Å; D136-A138 WeakPolarHBondContact OD1-CB 3.34Å; D136-A138 PolarHBondContact OD1-N 3.21Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 2.89Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 3.26Å |
| 139 | A | 98.3 | Very high | 98.2 | Very high | 0 Ų | 0 | 64 Ų | 64 | 0% | 0 | 34% | 0.336 | C | S | . | . | H | α-helix | trans | -59.8 | -33.3 | 174.4 | 0 | 0 | 0 | 0 | 0 | 113.3 | Y122 T134 D136 I141 T142 Q143 | Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.35Å; T134-A139 HydrophobicContact CG2-CB 3.93Å; D136-A139 PolarHBondContact O-N 3.28Å; D136-A139 PolarHBondContact OD1-N 2.61Å; A139-I141 PolarHBondContact O-N 3.24Å; A139-T142 WeakPolarHBondContact O-CB 3.2Å; A139-T142 PolarHBondContact O-N 3.06Å; A139-T142 VanDerWaalsContact O-N 3.09Å; A139-Q143 PolarHBondContact O-N 3.49Å |
| 140 | Q | 98.4 | Very high | 98.2 | Very high | 57 Ų | 57 | 71.2 Ų | 71.2 | 27% | 0.266 | 36% | 0.363 | S | S | . | . | H | α-helix | trans | -61.3 | -28.1 | 173.1 | -71.1 | 178.2 | 19.9 | 0 | 0 | 113.4 | D136 A138 R144 | D136-Q140 PolarHBondContact O-N 2.88Å; D136-Q140 VanDerWaalsContact O-N 3.16Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 2.89Å; Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 2.8Å; Q140-R144 VanDerWaalsContact O-N 3.11Å |
| 141 | I | 98.1 | Very high | 98.2 | Very high | 66 Ų | 66 | 64.5 Ų | 64.5 | 34% | 0.338 | 34% | 0.34 | S | S | . | . | H | α-helix | trans | -66.2 | -44.6 | 174.4 | -55.9 | 171.7 | 0 | 0 | 0 | 109.5 | Y83 A138 A139 K145 | Y83-I141 HydrophobicContact CD1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CD1 4.35Å; Y83-I141 HydrophobicContact CE1-CG2 4.1Å; Y83-I141 HydrophobicContact CE2-CB 4.11Å; Y83-I141 HydrophobicContact CE2-CG2 4.12Å; Y83-I141 HydrophobicContact CG-CD1 4.36Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.37Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 3.26Å; A139-I141 PolarHBondContact O-N 3.24Å; I141-K145 WeakPolarHBondContact O-CG 3.4Å; I141-K145 PolarHBondContact O-N 2.93Å |
| 142 | T | 98.1 | Very high | 98.2 | Very high | 18 Ų | 18 | 63 Ų | 63 | 11% | 0.11 | 33% | 0.33 | C | S | . | . | H | α-helix | trans | -63.2 | -46.3 | 174.6 | -67.6 | 0 | 0 | 0 | 0 | 111.3 | Y122 I123 A139 R144 K145 W146 | Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.25Å; I123-T142 HydrophobicContact CD1-CG2 4.22Å; A139-T142 WeakPolarHBondContact O-CB 3.2Å; A139-T142 PolarHBondContact O-N 3.06Å; A139-T142 VanDerWaalsContact O-N 3.09Å; T142-R144 PolarHBondContact O-N 3.15Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 2.82Å; T142-K145 VanDerWaalsContact O-N 3.1Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.37Å; T142-W146 HydrophobicContact CG2-CG 4.12Å; T142-W146 HydrophobicContact CG2-CZ2 4.06Å; T142-W146 PolarHBondContact O-N 3.38Å |
| 143 | Q | 98.6 | Very high | 98.2 | Very high | 37 Ų | 37 | 67.7 Ų | 67.7 | 17% | 0.173 | 35% | 0.353 | C | S | . | . | H | α-helix | trans | -52.3 | -51.1 | 177.8 | 175.9 | 179.6 | 11.1 | 0 | 0 | 112.1 | I123 W132 T134 A139 K145 W146 E147 | I123-Q143 HydrophobicContact CD1-CB 3.94Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 HydrophobicContact CG-CG 4.48Å; T134-Q143 HydrophobicContact CG2-CB 3.67Å; T134-Q143 HydrophobicContact CG2-CG 4.3Å; T134-Q143 VanDerWaalsContact CG2-OE1 3.25Å; T134-Q143 PolarHBondContact OG1-OE1 3.19Å; A139-Q143 PolarHBondContact O-N 3.49Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.41Å; Q143-W146 PolarHBondContact O-N 2.99Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; Q143-E147 HydrophobicContact CG-CG 4.25Å; Q143-E147 VanDerWaalsContact CG-OE1 3.3Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.33Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.25Å; Q143-E147 PolarHBondContact O-N 3.04Å |
| 144 | R | 98.6 | Very high | 98.2 | Very high | 153 Ų | 153 | 70.1 Ų | 70.1 | 58% | 0.577 | 36% | 0.359 | S | S | * | . | H | α-helix | trans | -60 | -39 | -179.5 | -68.8 | 171.1 | -165.9 | 159.2 | 8.1 | 112.3 | Q140 T142 A148 | Q140-R144 WeakPolarHBondContact O-CG 3.35Å; Q140-R144 PolarHBondContact O-N 2.8Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.15Å; R144-A148 WeakPolarHBondContact O-CB 3.29Å; R144-A148 PolarHBondContact O-N 3.04Å; R144-A148 VanDerWaalsContact O-N 3.08Å |
| 145 | K | 98.1 | Very high | 98.1 | Very high | 121 Ų | 121 | 70 Ų | 70 | 53% | 0.526 | 36% | 0.356 | S | S | . | . | H | α-helix | trans | -65.3 | -44.5 | 175.5 | -70.3 | 177 | 176.1 | -178 | 0 | 111.2 | Y83 I141 T142 Q143 A148 A149 | Y83-K145 PolarHBondContact OH-NZ 3.28Å; I141-K145 WeakPolarHBondContact O-CG 3.4Å; I141-K145 PolarHBondContact O-N 2.93Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 2.82Å; T142-K145 VanDerWaalsContact O-N 3.1Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.41Å; K145-A148 PolarHBondContact O-N 3.48Å; K145-A149 WeakPolarHBondContact O-CB 3.02Å; K145-A149 PolarHBondContact O-N 3.16Å |
| 146 | W | 98.4 | Very high | 98.2 | Very high | 56 Ų | 56 | 70.8 Ų | 70.8 | 21% | 0.212 | 35% | 0.347 | C | S | . | . | H | α-helix | trans | -69.2 | -37 | -178.8 | -77.6 | 13.1 | 0 | 0 | 0 | 112.9 | D115 I123 W132 T142 Q143 A149 R150 V151 | D115-W146 WeakPolarHBondContact OD2-CH2 3.21Å; I123-W146 HydrophobicContact CD1-CE3 3.99Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 4.11Å; W132-W146 AromaticContact CE2-CE3 3.9Å; W132-W146 AromaticContact CE3-CE3 3.9Å; W132-W146 HydrophobicContact CE3-CE3 3.9Å; W132-W146 AromaticContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CH2-CD2 4.34Å; W132-W146 AromaticContact CH2-CE3 3.19Å; W132-W146 HydrophobicContact CH2-CE3 3.19Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CH2-CZ3 3.29Å; W132-W146 HydrophobicContact CZ2-CB 4.46Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4.07Å; W132-W146 AromaticContact CZ3-CE3 3.47Å; W132-W146 HydrophobicContact CZ3-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.47Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.37Å; T142-W146 HydrophobicContact CG2-CG 4.12Å; T142-W146 HydrophobicContact CG2-CZ2 4.06Å; T142-W146 PolarHBondContact O-N 3.38Å; Q143-W146 PolarHBondContact O-N 2.99Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.4Å; W146-R150 PolarHBondContact O-N 3.33Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.18Å; W146-V151 HydrophobicContact CD2-CG2 4.48Å; W146-V151 HydrophobicContact CE3-CG1 4.37Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.29Å |
| 147 | E | 98.5 | Very high | 98.2 | Very high | 92 Ų | 92 | 71.3 Ų | 71.3 | 43% | 0.43 | 36% | 0.359 | S | S | . | . | H | α-helix | trans | -65 | -46.9 | 172.6 | -73.5 | 171.7 | 173 | 0 | 0 | 111.1 | Q143 A149 R150 | Q143-E147 HydrophobicContact CG-CG 4.25Å; Q143-E147 VanDerWaalsContact CG-OE1 3.3Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.33Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CB 3.36Å; Q143-E147 WeakPolarHBondContact O-CG 3.25Å; Q143-E147 PolarHBondContact O-N 3.04Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.06Å; E147-R150 PolarHBondContact O-N 2.87Å; E147-R150 VanDerWaalsContact O-N 3.07Å |
| 148 | A | 98.5 | Very high | 98.3 | Very high | 88 Ų | 88 | 68.2 Ų | 68.2 | 73% | 0.727 | 34% | 0.34 | S | S | * | . | H | α-helix | trans | -60.6 | -36.8 | 176.3 | 0 | 0 | 0 | 0 | 0 | 112.5 | R144 K145 R150 | R144-A148 WeakPolarHBondContact O-CB 3.29Å; R144-A148 PolarHBondContact O-N 3.04Å; R144-A148 VanDerWaalsContact O-N 3.08Å; K145-A148 PolarHBondContact O-N 3.48Å; A148-R150 VanDerWaalsContact C-N 3.35Å |
| 149 | A | 98.3 | Very high | 98.3 | Very high | 56 Ų | 56 | 67.8 Ų | 67.8 | 46% | 0.463 | 34% | 0.336 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -87.7 | 2.3 | 177.4 | 0 | 0 | 0 | 0 | 0 | 114.2 | K145 W146 E147 V151 | K145-A149 WeakPolarHBondContact O-CB 3.02Å; K145-A149 PolarHBondContact O-N 3.16Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.4Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.06Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 3.19Å |
| 150 | R | 98.1 | Very high | 98.4 | Very high | 157 Ų | 157 | 71.5 Ų | 71.5 | 59% | 0.592 | 35% | 0.354 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 51.5 | 40.4 | -178.7 | -57.6 | -179.3 | 174.3 | -149.8 | 4.3 | 113.7 | W146 E147 A148 A152 E153 | W146-R150 PolarHBondContact O-N 3.33Å; E147-R150 PolarHBondContact O-N 2.87Å; E147-R150 VanDerWaalsContact O-N 3.07Å; A148-R150 VanDerWaalsContact C-N 3.35Å; R150-A152 PolarHBondContact O-N 2.79Å; R150-E153 HydrophobicContact CB-CG 4.29Å; R150-E153 IonicContact NH1-OE1 3.72Å; R150-E153 PolarHBondContact NH1-OE1 3.42Å; R150-E153 IonicContact NH1-OE2 2.77Å; R150-E153 PolarHBondContact O-N 3.31Å; R150-E153 VanDerWaalsContact O-N 3.13Å |
| 151 | V | 98.4 | Very high | 98.4 | Very high | 28 Ų | 28 | 69.9 Ų | 69.9 | 17% | 0.17 | 35% | 0.352 | C | S | . | . | H | α-helix | trans | -59.9 | -35.6 | -177.5 | 175.1 | 0 | 0 | 0 | 0 | 111.7 | W132 W146 A149 E153 Q154 L155 | W132-V151 HydrophobicContact CH2-CG1 4.32Å; W132-V151 HydrophobicContact CZ2-CB 4.26Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W146-V151 HydrophobicContact CB-CB 3.97Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.18Å; W146-V151 HydrophobicContact CD2-CG2 4.48Å; W146-V151 HydrophobicContact CE3-CG1 4.37Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.36Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.29Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 3.19Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.48Å; V151-Q154 PolarHBondContact O-N 2.85Å; V151-Q154 VanDerWaalsContact O-N 3.14Å; V151-L155 HydrophobicContact CG1-CD1 3.97Å; V151-L155 HydrophobicContact CG1-CG 4.25Å; V151-L155 PolarHBondContact O-N 3.18Å |
| 152 | A | 98.6 | Very high | 98.4 | Very high | 9 Ų | 9 | 69.6 Ų | 69.6 | 7% | 0.074 | 35% | 0.354 | C | S | . | . | H | α-helix | trans | -59.1 | -36.5 | 178 | 0 | 0 | 0 | 0 | 0 | 112.6 | L125 W132 R150 Q154 L155 R156 | L125-A152 HydrophobicContact CD1-CB 3.95Å; W132-A152 HydrophobicContact CZ2-CB 3.98Å; R150-A152 PolarHBondContact O-N 2.79Å; A152-Q154 PolarHBondContact O-N 3.09Å; A152-L155 PolarHBondContact O-N 3.37Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 2.86Å |
| 153 | E | 98.3 | Very high | 98.4 | Very high | 113 Ų | 113 | 68.7 Ų | 68.7 | 53% | 0.528 | 35% | 0.348 | S | S | . | . | H | α-helix | trans | -65.5 | -39.1 | 178 | -64 | 177.6 | -167.1 | 0 | 0 | 111.6 | R150 V151 A157 | R150-E153 HydrophobicContact CB-CG 4.29Å; R150-E153 IonicContact NH1-OE1 3.72Å; R150-E153 PolarHBondContact NH1-OE1 3.42Å; R150-E153 IonicContact NH1-OE2 2.77Å; R150-E153 PolarHBondContact O-N 3.31Å; R150-E153 VanDerWaalsContact O-N 3.13Å; V151-E153 VanDerWaalsContact C-N 3.27Å; V151-E153 PolarHBondContact O-N 3.48Å; E153-A157 PolarHBondContact O-N 3.5Å |
| 154 | Q | 97.7 | Very high | 98.4 | Very high | 131 Ų | 131 | 67.3 Ų | 67.3 | 61% | 0.612 | 34% | 0.342 | S | S | * | . | H | α-helix | trans | -68.5 | -45.2 | 178.3 | -60.3 | 177.4 | 48.4 | 0 | 0 | 111.4 | V151 A152 R156 A157 Y158 | V151-Q154 PolarHBondContact O-N 2.85Å; V151-Q154 VanDerWaalsContact O-N 3.14Å; A152-Q154 PolarHBondContact O-N 3.09Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; Q154-A157 PolarHBondContact O-N 2.93Å; Q154-Y158 PolarHBondContact O-N 3.18Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å |
| 155 | L | 98.3 | Very high | 98.4 | Very high | 31 Ų | 31 | 66 Ų | 66 | 16% | 0.162 | 34% | 0.343 | C | S | . | . | H | α-helix | trans | -63.5 | -43 | 176.4 | -69.5 | 172.9 | 0 | 0 | 0 | 111.2 | Q113 L125 W132 V151 A152 A157 Y158 L159 | Q113-L155 HydrophobicContact CB-CD1 4.05Å; Q113-L155 HydrophobicContact CG-CD1 3.76Å; L125-L155 HydrophobicContact CD2-CB 4.22Å; L125-L155 HydrophobicContact CD2-CD1 4.32Å; W132-L155 HydrophobicContact CH2-CD1 3.43Å; W132-L155 VanDerWaalsContact CH2-CD1 3.43Å; W132-L155 HydrophobicContact CZ2-CD1 4.14Å; W132-L155 HydrophobicContact CZ3-CD1 4.35Å; V151-L155 HydrophobicContact CG1-CD1 3.97Å; V151-L155 HydrophobicContact CG1-CG 4.25Å; V151-L155 PolarHBondContact O-N 3.18Å; A152-L155 PolarHBondContact O-N 3.37Å; L155-A157 VanDerWaalsContact C-N 3.32Å; L155-A157 PolarHBondContact O-N 3.28Å; L155-Y158 PolarHBondContact O-N 3.47Å; L155-Y158 VanDerWaalsContact O-N 3.15Å; L155-L159 HydrophobicContact CB-CD1 4.41Å; L155-L159 WeakPolarHBondContact O-CB 3.41Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 3.18Å |
| 156 | R | 98.5 | Very high | 98.4 | Very high | 78 Ų | 78 | 62.6 Ų | 62.6 | 29% | 0.294 | 33% | 0.327 | S | S | . | . | H | α-helix | trans | -57.4 | -45.4 | 175.8 | -177.2 | 172.8 | -179.6 | -138.5 | -15.9 | 111.9 | L129 A152 Q154 Y158 L159 E160 | L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.96Å; L129-R156 HydrophobicContact CD1-CG 3.96Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 2.86Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.94Å; R156-L159 PolarHBondContact O-N 3.48Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.01Å; R156-E160 IonicContact CZ-OE2 2.67Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 2.75Å; R156-E160 PolarHBondContact NE-OE1 3.14Å; R156-E160 IonicContact NE-OE2 3.11Å; R156-E160 PolarHBondContact NE-OE2 2.67Å; R156-E160 IonicContact NH2-OE1 3.95Å; R156-E160 PolarHBondContact NH2-OE1 3.15Å; R156-E160 IonicContact NH2-OE2 3.22Å; R156-E160 PolarHBondContact NH2-OE2 3.22Å; R156-E160 WeakPolarHBondContact O-CB 3.29Å; R156-E160 PolarHBondContact O-N 3.47Å |
| 157 | A | 98.5 | Very high | 98.4 | Very high | 66 Ų | 66 | 59.9 Ų | 59.9 | 55% | 0.545 | 32% | 0.316 | S | S | . | . | H | α-helix | trans | -59.6 | -40.4 | 177.1 | 0 | 0 | 0 | 0 | 0 | 112.4 | E153 Q154 L155 G161 | E153-A157 PolarHBondContact O-N 3.5Å; Q154-A157 PolarHBondContact O-N 2.93Å; L155-A157 VanDerWaalsContact C-N 3.32Å; L155-A157 PolarHBondContact O-N 3.28Å; A157-G161 PolarHBondContact O-N 3.11Å |
| 158 | Y | 98.4 | Very high | 98.3 | Very high | 65 Ų | 65 | 61.3 Ų | 61.3 | 26% | 0.255 | 32% | 0.318 | S | S | . | . | I | π-helix | trans | -66.9 | -48.2 | 174.1 | 170.1 | -98.2 | 0 | 0 | 0 | 112.3 | Y98 Q154 L155 R156 G161 T162 C163 | Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.91Å; Y98-Y158 HydrophobicContact CE2-CE1 3.91Å; Q154-Y158 PolarHBondContact O-N 3.18Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å; L155-Y158 PolarHBondContact O-N 3.47Å; L155-Y158 VanDerWaalsContact O-N 3.15Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.94Å; Y158-G161 CarbonylContact O-C 3.46Å; Y158-G161 PolarHBondContact O-N 3.01Å; Y158-T162 HydrophobicContact CD2-CG2 4.11Å; Y158-T162 HydrophobicContact CE2-CG2 3.99Å; Y158-T162 PolarHBondContact O-N 3.04Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.84Å; Y158-C163 WeakPolarHBondContact O-CB 3.39Å; Y158-C163 PolarHBondContact O-N 3.17Å |
| 159 | L | 98.8 | Very high | 98.3 | Very high | 1 Ų | 1 | 62.6 Ų | 62.6 | 1% | 0.005 | 30% | 0.304 | C | S | . | . | I | π-helix | trans | -68.2 | -41.8 | -172.9 | -70.2 | 170.8 | 0 | 0 | 0 | 112.5 | G99 F108 L125 L129 L155 R156 V164 | G99-L159 WeakPolarHBondContact O-CD2 3.44Å; F108-L159 WeakPolarHBondContact CD2-O 3.43Å; F108-L159 HydrophobicContact CE2-CB 4.37Å; F108-L159 WeakPolarHBondContact CE2-O 3.33Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å; L129-L159 HydrophobicContact CD2-CD1 4.01Å; L155-L159 HydrophobicContact CB-CD1 4.41Å; L155-L159 WeakPolarHBondContact O-CB 3.41Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 3.18Å; R156-L159 PolarHBondContact O-N 3.48Å; L159-V164 WeakPolarHBondContact O-CG2 3.43Å |
| 160 | E | 98.5 | Very high | 98.3 | Very high | 78 Ų | 78 | 60 Ų | 60 | 36% | 0.364 | 28% | 0.282 | S | S | . | . | I | π-helix | trans | -79.8 | -24.5 | 178.4 | -67.1 | -179.1 | 168.1 | 0 | 0 | 112.6 | F108 L129 R156 | F108-E160 HydrophobicContact CD1-CG 4.2Å; F108-E160 HydrophobicContact CD2-CG 4.49Å; F108-E160 HydrophobicContact CE1-CG 4.09Å; F108-E160 HydrophobicContact CE2-CG 4.38Å; F108-E160 HydrophobicContact CG-CG 4.4Å; F108-E160 HydrophobicContact CZ-CG 4.18Å; L129-E160 HydrophobicContact CD1-CG 4.06Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.01Å; R156-E160 IonicContact CZ-OE2 2.67Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 2.75Å; R156-E160 PolarHBondContact NE-OE1 3.14Å; R156-E160 IonicContact NE-OE2 3.11Å; R156-E160 PolarHBondContact NE-OE2 2.67Å; R156-E160 IonicContact NH2-OE1 3.95Å; R156-E160 PolarHBondContact NH2-OE1 3.15Å; R156-E160 IonicContact NH2-OE2 3.22Å; R156-E160 PolarHBondContact NH2-OE2 3.22Å; R156-E160 WeakPolarHBondContact O-CB 3.29Å; R156-E160 PolarHBondContact O-N 3.47Å |
| 161 | G | 98.4 | Very high | 98.2 | Very high | 23 Ų | 23 | 53.1 Ų | 53.1 | 24% | 0.237 | 26% | 0.257 | C | S | . | . | I | π-helix | trans | -107.1 | -94.4 | -176.7 | 0 | 0 | 0 | 0 | 0 | 112.8 | A157 Y158 C163 V164 E165 | A157-G161 PolarHBondContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.46Å; Y158-G161 PolarHBondContact O-N 3.01Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.46Å; G161-C163 VanDerWaalsContact O-N 3.17Å; G161-V164 PolarHBondContact O-N 3.29Å; G161-E165 WeakPolarHBondContact O-CG 3.43Å; G161-E165 PolarHBondContact O-N 3.27Å |
| 162 | T | 98.2 | Very high | 98.1 | Very high | 60 Ų | 60 | 57.6 Ų | 57.6 | 37% | 0.368 | 28% | 0.276 | S | S | . | . | I | π-helix | trans | -53.7 | -40.5 | -170.9 | -57.4 | 0 | 0 | 0 | 0 | 113.3 | Y158 V164 E165 W166 | Y158-T162 HydrophobicContact CD2-CG2 4.11Å; Y158-T162 HydrophobicContact CE2-CG2 3.99Å; Y158-T162 PolarHBondContact O-N 3.04Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; T162-V164 PolarHBondContact O-N 3.42Å; T162-E165 PolarHBondContact O-N 3.11Å; T162-W166 VanDerWaalsContact CG2-CD1 3.49Å; T162-W166 PolarHBondContact O-N 3.09Å |
| 163 | C | 98.6 | Very high | 97.9 | Very high | 0 Ų | 0 | 59 Ų | 59 | 0% | 0 | 28% | 0.283 | C | S | . | . | H | α-helix | trans | -60.3 | -47.7 | 178 | -174.2 | 0 | 0 | 0 | 0 | 111.6 | M4 C100 Y158 G161 W166 L167 | M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.47Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.5Å; C100-C163 PolarHBondContact N-SG 3.34Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.97Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.84Å; Y158-C163 WeakPolarHBondContact O-CB 3.39Å; Y158-C163 PolarHBondContact O-N 3.17Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.46Å; G161-C163 VanDerWaalsContact O-N 3.17Å; C163-W166 PolarHBondContact O-N 2.84Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 3.35Å |
| 164 | V | 98.6 | Very high | 97.7 | Very high | 7 Ų | 7 | 53.8 Ų | 53.8 | 4% | 0.042 | 26% | 0.258 | C | S | . | . | H | α-helix | trans | -65.8 | -41.9 | 179.4 | 174.6 | 0 | 0 | 0 | 0 | 111.3 | V102 F108 L159 G161 T162 L167 R168 | V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.92Å; V102-V164 HydrophobicContact CG1-CG2 4.07Å; F108-V164 HydrophobicContact CB-CG2 4.04Å; F108-V164 HydrophobicContact CD2-CG2 3.73Å; F108-V164 HydrophobicContact CG-CG2 4.38Å; L159-V164 WeakPolarHBondContact O-CG2 3.43Å; G161-V164 PolarHBondContact O-N 3.29Å; T162-V164 PolarHBondContact O-N 3.42Å; V164-L167 PolarHBondContact O-N 3.16Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 2.9Å |
| 165 | E | 98.4 | Very high | 97.5 | Very high | 125 Ų | 125 | 52.5 Ų | 52.5 | 58% | 0.584 | 25% | 0.251 | S | S | * | . | H | α-helix | trans | -59.8 | -48.2 | 177.7 | -70.8 | 172.5 | 174.5 | 0 | 0 | 111.9 | G161 T162 R168 R169 | G161-E165 WeakPolarHBondContact O-CG 3.43Å; G161-E165 PolarHBondContact O-N 3.27Å; T162-E165 PolarHBondContact O-N 3.11Å; E165-R168 PolarHBondContact O-N 3.11Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.08Å |
| 166 | W | 98.3 | Very high | 97 | Very high | 50 Ų | 50 | 59.7 Ų | 59.7 | 19% | 0.189 | 28% | 0.284 | C | S | . | . | H | α-helix | trans | -69.4 | -40 | 179 | -80.9 | 101 | 0 | 0 | 0 | 112.5 | M4 Y58 T162 C163 R168 R169 Y170 | M4-W166 HydrophobicContact CE-CB 4.17Å; M4-W166 HydrophobicContact SD-CB 4.5Å; Y58-W166 AromaticContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CH2 3.61Å; Y58-W166 HydrophobicContact CD2-CZ2 4.32Å; Y58-W166 AromaticContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CD2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CE3 4.22Å; Y58-W166 AromaticContact CE2-CH2 3.98Å; Y58-W166 HydrophobicContact CE2-CH2 3.98Å; Y58-W166 AromaticContact CE2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CZ3 3.75Å; T162-W166 VanDerWaalsContact CG2-CD1 3.49Å; T162-W166 PolarHBondContact O-N 3.09Å; C163-W166 PolarHBondContact O-N 2.84Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.14Å; W166-R169 PolarHBondContact O-N 2.83Å; W166-R169 VanDerWaalsContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.37Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.33Å; W166-Y170 PolarHBondContact O-N 2.86Å |
| 167 | L | 98.5 | Very high | 96.5 | Very high | 0 Ų | 0 | 60.4 Ų | 60.4 | 0% | 0 | 30% | 0.297 | C | S | . | . | H | α-helix | trans | -58.2 | -45.5 | 175 | 175.1 | 52.3 | 0 | 0 | 0 | 111.1 | H2 M4 V27 V102 C163 V164 R169 Y170 L171 | H2-L167 HydrophobicContact CB-CD1 4.34Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.48Å; V27-L167 HydrophobicContact CG1-CD1 3.69Å; V27-L167 HydrophobicContact CG2-CD1 4.34Å; V102-L167 HydrophobicContact CB-CD2 4.4Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.69Å; V102-L167 HydrophobicContact CG2-CG 4.29Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 3.35Å; V164-L167 PolarHBondContact O-N 3.16Å; L167-R169 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 2.9Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 WeakPolarHBondContact O-CB 3.37Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.14Å |
| 168 | R | 97.5 | Very high | 95.9 | Very high | 122 Ų | 122 | 58.1 Ų | 58.1 | 46% | 0.46 | 28% | 0.275 | S | S | . | . | H | α-helix | trans | -60.6 | -43.1 | 175.5 | -72.2 | 174.6 | -178.5 | 179.1 | 1.2 | 112.3 | G106 V164 E165 W166 L171 E172 | G106-R168 PolarHBondContact O-NE 3.17Å; G106-R168 PolarHBondContact O-NH2 3.45Å; V164-R168 WeakPolarHBondContact O-CG 3.3Å; V164-R168 PolarHBondContact O-N 2.9Å; E165-R168 PolarHBondContact O-N 3.11Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.14Å; R168-L171 PolarHBondContact O-N 3.29Å; R168-E172 PolarHBondContact O-N 3.25Å; R168-E172 VanDerWaalsContact O-N 3.08Å |
| 169 | R | 97.4 | Very high | 95.2 | Very high | 114 Ų | 114 | 58.7 Ų | 58.7 | 43% | 0.43 | 28% | 0.28 | S | S | . | . | H | α-helix | trans | -61.1 | -45.7 | 176.3 | 178.7 | 175.8 | 172 | 96.9 | -4.6 | 111.6 | E54 E165 W166 L167 L171 E172 N173 | E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 3.86Å; E54-R169 PolarHBondContact OE1-NE 2.87Å; E54-R169 IonicContact OE1-NH2 2.82Å; E54-R169 PolarHBondContact OE1-NH2 3.04Å; E54-R169 VanDerWaalsContact OE1-NH2 3.15Å; E54-R169 IonicContact OE2-CZ 2.68Å; E54-R169 IonicContact OE2-NE 3.81Å; E54-R169 PolarHBondContact OE2-NE 2.96Å; E54-R169 IonicContact OE2-NH2 2.7Å; E54-R169 PolarHBondContact OE2-NH2 2.75Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 PolarHBondContact O-N 2.83Å; W166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 3.31Å; R169-L171 PolarHBondContact O-N 2.91Å; R169-E172 PolarHBondContact O-N 2.94Å; R169-N173 WeakPolarHBondContact O-CB 3.26Å; R169-N173 PolarHBondContact O-N 3.44Å; R169-N173 PolarHBondContact O-OD1 3.31Å; R169-N173 VanDerWaalsContact O-OD1 3.14Å |
| 170 | Y | 97.4 | Very high | 94.2 | Very high | 3 Ų | 3 | 69 Ų | 69 | 1% | 0.012 | 32% | 0.319 | C | S | . | . | H | α-helix | trans | -66.4 | -37.1 | 179.2 | -61.1 | -28.2 | 0 | 0 | 0 | 112.8 | M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 | M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å; V27-Y170 HydrophobicContact CG2-CD2 3.8Å; V27-Y170 HydrophobicContact CG2-CG 4.33Å; F32-Y170 HydrophobicContact CE2-CD2 4.17Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.87Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.68Å; F32-Y170 HydrophobicContact CZ-CE2 3.68Å; W50-Y170 HydrophobicContact CE3-CD1 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.12Å; W50-Y170 AromaticContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD1 3.72Å; W50-Y170 HydrophobicContact CZ3-CD2 4.36Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 2.75Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.37Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.33Å; W166-Y170 PolarHBondContact O-N 2.86Å; L167-Y170 PolarHBondContact O-N 2.9Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.1Å; Y170-N173 PolarHBondContact O-N 3.26Å; Y170-G174 PolarHBondContact O-N 3.22Å |
| 171 | L | 96.9 | Very high | 92 | Very high | 12 Ų | 12 | 75 Ų | 75 | 6% | 0.063 | 36% | 0.361 | C | S | . | . | H | α-helix | trans | -63.7 | -35.8 | 174.2 | -73.1 | 169.3 | 0 | 0 | 0 | 112.6 | H2 V27 L167 R168 R169 K175 L178 Q179 | H2-L171 HydrophobicContact CB-CD1 3.63Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.39Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 WeakPolarHBondContact O-CB 3.37Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.14Å; R168-L171 PolarHBondContact O-N 3.29Å; R169-L171 PolarHBondContact O-N 2.91Å; L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 PolarHBondContact O-N 3.03Å; L171-K175 VanDerWaalsContact O-N 3.14Å; L171-L178 HydrophobicContact CD2-CB 4.32Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; L171-Q179 PolarHBondContact O-NE2 3.35Å |
| 172 | E | 95.9 | Very high | 91.7 | Very high | 121 Ų | 121 | 77.6 Ų | 77.6 | 57% | 0.565 | 37% | 0.367 | S | S | * | . | H | α-helix | trans | -71.9 | -47.2 | 174.1 | -171.4 | 59.7 | -153.3 | 0 | 0 | 111.2 | R168 R169 Y170 G174 K175 | R168-E172 PolarHBondContact O-N 3.25Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 2.94Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 3.1Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 2.75Å |
| 173 | N | 95 | Very high | 91.4 | Very high | 40 Ų | 40 | 78.5 Ų | 78.5 | 21% | 0.214 | 37% | 0.367 | C | S | . | . | H | α-helix | trans | -59.5 | -41.2 | 178.3 | -63.7 | -6.1 | 0 | 0 | 0 | 112 | W50 Q53 E54 R169 Y170 | W50-N173 HydrophobicContact CB-CB 4.35Å; W50-N173 WeakPolarHBondContact CB-O 3.45Å; W50-N173 HydrophobicContact CE3-CB 4.5Å; Q53-N173 PolarHBondContact NE2-ND2 3.14Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.12Å; Q53-N173 PolarHBondContact NE2-OD1 3.09Å; E54-N173 PolarHBondContact OE1-ND2 3.13Å; E54-N173 VanDerWaalsContact OE1-ND2 3.17Å; R169-N173 WeakPolarHBondContact O-CB 3.26Å; R169-N173 PolarHBondContact O-N 3.44Å; R169-N173 PolarHBondContact O-OD1 3.31Å; R169-N173 VanDerWaalsContact O-OD1 3.14Å; Y170-N173 PolarHBondContact O-N 3.26Å |
| 174 | G | 94.4 | Very high | 91 | Very high | 2 Ų | 2 | 82.8 Ų | 82.8 | 2% | 0.021 | 39% | 0.388 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -99.4 | 15.6 | -175.6 | 0 | 0 | 0 | 0 | 0 | 114.3 | Y170 E172 E176 T177 L178 | Y170-G174 PolarHBondContact O-N 3.22Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.14Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.08Å; G174-E176 VanDerWaalsContact O-N 3.13Å; G174-T177 PolarHBondContact O-N 3.44Å; G174-T177 PolarHBondContact O-OG1 3.07Å; G174-L178 WeakPolarHBondContact O-CB 3.43Å; G174-L178 PolarHBondContact O-N 3.33Å |
| 175 | K | 92.4 | Very high | 90.5 | Very high | 105 Ų | 105 | 87.3 Ų | 87.3 | 46% | 0.457 | 41% | 0.408 | S | S | . | . | H | α-helix | trans | -49.9 | -42.9 | -169.6 | -175.4 | 174.6 | -175.3 | 173.8 | 0 | 114.2 | L171 E172 T177 Q179 | L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 PolarHBondContact O-N 3.03Å; L171-K175 VanDerWaalsContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 2.75Å; K175-T177 PolarHBondContact O-N 3.33Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.41Å |
| 176 | E | 88.7 | Confident | 90 | Very high | 182 Ų | 182 | 84.9 Ų | 84.9 | 85% | 0.85 | 40% | 0.397 | S | S | * | . | H | α-helix | trans | -63.8 | -27.4 | -179.8 | -62.3 | -174.2 | 167.5 | 0 | 0 | 113.3 | G174 | G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.08Å; G174-E176 VanDerWaalsContact O-N 3.13Å |
| 177 | T | 87.7 | Confident | 89.5 | Confident | 92 Ų | 92 | 87.3 Ų | 87.3 | 56% | 0.564 | 41% | 0.411 | S | S | * | . | H | α-helix | trans | -102.2 | -40 | -178.1 | 53 | 0 | 0 | 0 | 0 | 113.6 | G174 K175 | G174-T177 PolarHBondContact O-N 3.44Å; G174-T177 PolarHBondContact O-OG1 3.07Å; K175-T177 PolarHBondContact O-N 3.33Å |
| 178 | L | 87 | Confident | 88.8 | Confident | 18 Ų | 18 | 93.5 Ų | 93.5 | 9% | 0.094 | 44% | 0.44 | C | S | . | . | H | α-helix | trans | -88.9 | -23.1 | -170.9 | -63.5 | 173.5 | 0 | 0 | 0 | 113.1 | V27 T30 W50 L171 G174 | V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.87Å; V27-L178 HydrophobicContact CG1-CD2 4.36Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CD1 3.94Å; W50-L178 HydrophobicContact CZ2-CD2 4.42Å; L171-L178 HydrophobicContact CD2-CB 4.32Å; L171-L178 HydrophobicContact CD2-CD1 4.36Å; G174-L178 WeakPolarHBondContact O-CB 3.43Å; G174-L178 PolarHBondContact O-N 3.33Å |
| 179 | Q | 83.6 | Confident | 88.1 | Confident | 78 Ų | 78 | 91.3 Ų | 91.3 | 36% | 0.364 | 44% | 0.439 | S | S | . | . | S | Bend | trans | -113.2 | 21.7 | -177 | -58.8 | -178.6 | 12.6 | 0 | 0 | 112.5 | L171 K175 T181 | L171-Q179 PolarHBondContact O-NE2 3.35Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.41Å; Q179-T181 PolarHBondContact O-N 2.98Å; Q179-T181 VanDerWaalsContact O-N 3.13Å |
| 180 | R | 76.4 | Confident | 87.4 | Confident | 216 Ų | 216 | 89.4 Ų | 89.4 | 82% | 0.815 | 44% | 0.439 | S | S | * | . | trans | -72.6 | 108.2 | 177.7 | -156.1 | 176 | 78.3 | 176.2 | 4.1 | 109 | ||||
| 181 | T | 53.1 | Low | 86.5 | Confident | 204 Ų | 204 | 97.3 Ų | 97.3 | 100% | 1.252 | 48% | 0.478 | S | S | * | . | trans | -69.7 | 0 | 170.9 | 42.3 | 0 | 0 | 0 | 0 | 112.4 | Q179 | Q179-T181 PolarHBondContact O-N 2.98Å; Q179-T181 VanDerWaalsContact O-N 3.13Å |
Retrieved 181 of 181 residues in 45.9 ms
(Link to these results)