| 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 | 93.1 | Very high | 98 | Very high | 103 Ų | 103 | 36.6 Ų | 36.6 | 72% | 0.72 | 19% | 0.193 | S | C | * | . | 0 | 151.4 | 0 | 42.3 | 0 | 0 | 0 | 0 | 107.2 | V102 | S1-V102 VanDerWaalsContact CA-O 3.23Å; S1-V102 WeakPolarHBondContact CA-O 3.35Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.5Å | |||
| 2 | H | 97.3 | Very high | 98 | Very high | 48 Ų | 48 | 35.2 Ų | 35.2 | 22% | 0.222 | 19% | 0.188 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -136.6 | 165.3 | -179.4 | -66.2 | -75.9 | 0 | 0 | 0 | 110.1 | D28 D101 V102 L167 L171 | H2-D28 WeakPolarHBondContact CA-OD1 3.37Å; H2-D28 IonicContact CE1-OD2 3.79Å; H2-D28 IonicContact CG-OD2 2.86Å; H2-D28 IonicContact ND1-OD1 3.64Å; H2-D28 IonicContact ND1-OD2 3.68Å; H2-D28 PolarHBondContact ND1-OD2 2.77Å; H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.02Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.83Å; H2-V102 PolarHBondContact O-N 2.93Å; H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.46Å; H2-L171 HydrophobicContact CB-CD1 3.61Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.44Å |
| 3 | S | 98.3 | Very high | 97.7 | Very high | 13 Ų | 13 | 37.8 Ų | 37.8 | 9% | 0.091 | 19% | 0.193 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -143.3 | 149.8 | -178.1 | 60.4 | 0 | 0 | 0 | 0 | 112.2 | R5 V27 D28 C100 D101 | S3-R5 PolarHBondContact OG-NH1 2.82Å; S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; S3-D28 PolarHBondContact N-OD1 3.05Å; S3-D28 PolarHBondContact O-N 3.41Å; S3-D28 PolarHBondContact OG-OD1 3.24Å; S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å |
| 4 | M | 98.7 | Very high | 97.2 | Very high | 0 Ų | 0 | 38.6 Ų | 38.6 | 0% | 0 | 20% | 0.203 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -124.7 | 126.4 | 168.8 | -175.4 | 173.1 | 59.8 | 0 | 0 | 108.3 | Y6 Y26 G99 C100 C163 W166 L167 Y170 | M4-Y6 HydrophobicContact CE-CE2 4.01Å; M4-Y6 HydrophobicContact CG-CE2 3.94Å; M4-Y6 HydrophobicContact SD-CE2 3.78Å; M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 3.37Å; M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; M4-C100 PolarHBondContact N-O 3.33Å; M4-C100 PolarHBondContact O-N 3.07Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.31Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.18Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å |
| 5 | R | 98.7 | Very high | 96.6 | Very high | 64 Ų | 64 | 42.1 Ų | 42.1 | 24% | 0.242 | 25% | 0.251 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.1 | 134.5 | 179.2 | -67.7 | -178 | 177.5 | 75.4 | 14.4 | 111 | S3 F7 G25 Y26 M97 Y98 D101 | S3-R5 PolarHBondContact OG-NH1 2.82Å; R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.69Å; R5-F7 HydrophobicContact CB-CZ 4.11Å; R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.26Å; R5-Y26 PolarHBondContact N-O 3.48Å; R5-Y26 PolarHBondContact O-N 3.38Å; R5-M97 HydrophobicContact CG-SD 4.31Å; R5-Y98 WeakPolarHBondContact CA-O 3.48Å; R5-D101 IonicContact CZ-OD1 3.8Å; R5-D101 IonicContact NH1-OD1 2.76Å; R5-D101 IonicContact NH2-OD1 3.44Å; R5-D101 PolarHBondContact NH2-OD1 3.43Å; R5-D101 IonicContact NH2-OD2 3.72Å; R5-D101 PolarHBondContact NH2-OD2 3.27Å |
| 6 | Y | 98.8 | Very high | 96.1 | Very high | 8 Ų | 8 | 52.8 Ų | 52.8 | 3% | 0.031 | 29% | 0.286 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -110 | 139.7 | 167.7 | -66.3 | -89.5 | 0 | 0 | 0 | 109.6 | M4 V24 F32 V33 M97 Y98 | M4-Y6 HydrophobicContact CE-CE2 4.01Å; M4-Y6 HydrophobicContact CG-CE2 3.94Å; M4-Y6 HydrophobicContact SD-CE2 3.78Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.29Å; Y6-V24 WeakPolarHBondContact CA-O 3.39Å; Y6-F32 HydrophobicContact CE1-CE1 4.46Å; Y6-F32 AromaticContact CE1-CZ 3.9Å; Y6-F32 HydrophobicContact CE1-CZ 3.9Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.43Å; Y6-V33 HydrophobicContact CE1-CG2 4.05Å; Y6-M97 WeakPolarHBondContact O-CA 3.4Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CD2 4.36Å; Y6-Y98 AromaticContact CD2-CE2 3.59Å; Y6-Y98 HydrophobicContact CD2-CE2 3.59Å; Y6-Y98 AromaticContact CD2-CZ 3.77Å; Y6-Y98 HydrophobicContact CE2-CE2 4.39Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 HydrophobicContact CG-CE2 4.07Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.65Å; Y6-Y98 PolarHBondContact O-N 2.77Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å |
| 7 | F | 98.8 | Very high | 95.7 | Very high | 78 Ų | 78 | 53.2 Ų | 53.2 | 34% | 0.342 | 31% | 0.305 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.2 | 117.1 | 175.3 | -58.1 | -98.7 | 0 | 0 | 0 | 109 | R5 A23 V24 Y26 R96 M97 | R5-F7 HydrophobicContact CB-CD2 4.47Å; R5-F7 HydrophobicContact CB-CE2 3.69Å; R5-F7 HydrophobicContact CB-CZ 4.11Å; F7-A23 WeakPolarHBondContact O-CA 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.43Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 3.01Å; F7-Y26 AromaticContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CE2 4.45Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.3Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 3.92Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.43Å; F7-M97 HydrophobicContact CZ-CG 3.8Å |
| 8 | Y | 98.8 | Very high | 95.6 | Very high | 5 Ų | 5 | 54.7 Ų | 54.7 | 2% | 0.02 | 31% | 0.309 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.6 | 135.6 | 175.2 | -66.6 | -4 | 0 | 0 | 0 | 108.7 | F21 I22 A23 N69 Y73 Q95 R96 Y98 | Y8-F21 HydrophobicContact CD1-CZ 4.19Å; Y8-F21 HydrophobicContact CD2-CE2 4.3Å; Y8-F21 AromaticContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CE2-CZ 4.38Å; Y8-F21 HydrophobicContact CG-CE2 4.14Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.22Å; Y8-A23 HydrophobicContact CD1-CB 3.38Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.38Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.44Å; Y8-Y73 AromaticContact CD2-CE2 3.94Å; Y8-Y73 HydrophobicContact CD2-CE2 3.94Å; Y8-Y73 AromaticContact CD2-CZ 3.95Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.34Å; Y8-Q95 CarbonylContact O-C 3.59Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.5Å; Y8-R96 PolarHBondContact N-O 3.07Å; Y8-R96 PolarHBondContact O-N 2.91Å; Y8-Y98 HydrophobicContact CD1-CE1 4.42Å; Y8-Y98 HydrophobicContact CD2-CE1 4.04Å; Y8-Y98 HydrophobicContact CE1-CE1 4.05Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CG-CE1 4.43Å; Y8-Y98 AromaticContact CZ-CE1 3.65Å; Y8-Y98 AromaticContact CZ-CZ 3.9Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.23Å; Y8-Y98 PolarHBondContact OH-OH 3.25Å |
| 9 | T | 98.8 | Very high | 95.6 | Very high | 29 Ų | 29 | 52.8 Ų | 52.8 | 18% | 0.178 | 30% | 0.299 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136.1 | 122.7 | 177.8 | -60.7 | 0 | 0 | 0 | 0 | 108.9 | M11 F21 I22 T93 L94 Q95 | T9-M11 HydrophobicContact CG2-CE 4.23Å; T9-M11 HydrophobicContact CG2-CG 4.16Å; T9-M11 HydrophobicContact CG2-SD 4.44Å; T9-F21 CarbonylContact O-C 3.6Å; T9-F21 WeakPolarHBondContact O-CA 3.34Å; T9-I22 PolarHBondContact N-O 2.89Å; T9-I22 PolarHBondContact O-N 2.82Å; T9-T93 HydrophobicContact CG2-CG2 3.98Å; T9-L94 WeakPolarHBondContact CA-O 3.04Å; T9-Q95 HydrophobicContact CG2-CG 3.97Å |
| 10 | A | 98.6 | Very high | 95.7 | Very high | 1 Ų | 1 | 54.1 Ų | 54.1 | 1% | 0.008 | 30% | 0.299 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.3 | 128.8 | 172.3 | 0 | 0 | 0 | 0 | 0 | 110.1 | R20 F21 Y73 L77 T93 L94 | A10-R20 CarbonylContact C-O 3.58Å; A10-R20 VanDerWaalsContact CA-O 3.26Å; A10-R20 WeakPolarHBondContact CA-O 3.21Å; A10-F21 HydrophobicContact CB-CD2 4.22Å; A10-Y73 HydrophobicContact CB-CD1 3.58Å; A10-Y73 HydrophobicContact CB-CG 4Å; A10-L77 HydrophobicContact CB-CD1 3.79Å; A10-L77 HydrophobicContact CB-CG 4.42Å; A10-T93 CarbonylContact O-C 3.6Å; A10-T93 WeakPolarHBondContact O-CA 3.4Å; A10-L94 PolarHBondContact N-O 3.33Å; A10-L94 PolarHBondContact O-N 3.42Å |
| 11 | M | 98.3 | Very high | 95.9 | Very high | 54 Ų | 54 | 51.7 Ų | 51.7 | 27% | 0.266 | 29% | 0.285 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -120 | 118.3 | -179.6 | -66.1 | 162.3 | -77.3 | 0 | 0 | 109.1 | T9 P19 R20 I22 H92 T93 | T9-M11 HydrophobicContact CG2-CE 4.23Å; T9-M11 HydrophobicContact CG2-CG 4.16Å; T9-M11 HydrophobicContact CG2-SD 4.44Å; M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.43Å; M11-P19 WeakPolarHBondContact O-CB 3.24Å; M11-R20 HydrophobicContact CE-CB 4.21Å; M11-R20 HydrophobicContact CE-CG 4.2Å; M11-R20 PolarHBondContact N-O 3.02Å; M11-R20 PolarHBondContact O-N 2.94Å; M11-I22 HydrophobicContact CE-CD1 3.85Å; M11-I22 HydrophobicContact CE-CG1 4.46Å; M11-H92 CarbonylContact C-O 3.53Å; M11-H92 WeakPolarHBondContact CA-O 3.36Å; M11-T93 HydrophobicContact CG-CG2 3.99Å |
| 12 | S | 97.3 | Very high | 96.1 | Very high | 19 Ų | 19 | 47.9 Ų | 47.9 | 13% | 0.133 | 26% | 0.257 | C | S | . | . | trans | -68.2 | 150 | 172.3 | 77.4 | 0 | 0 | 0 | 0 | 110.4 | S91 H92 | S12-S91 PolarHBondContact O-OG 3.4Å; S12-H92 PolarHBondContact N-O 2.95Å; S12-H92 PolarHBondContact OG-N 3.44Å; S12-H92 PolarHBondContact OG-O 3.1Å | ||
| 13 | R | 94.7 | Very high | 96.2 | Very high | 69 Ų | 69 | 45.7 Ų | 45.7 | 26% | 0.26 | 25% | 0.247 | S | C | . | . | trans | -136.9 | 71.7 | -174.9 | -66 | -173.3 | -71.7 | -165.6 | -11.8 | 111.1 | G15 R16 E18 D38 | R13-G15 PolarHBondContact O-N 3.26Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 PolarHBondContact O-N 3.25Å; R13-E18 PolarHBondContact NE-O 3.25Å; R13-E18 PolarHBondContact NH2-O 2.74Å; R13-D38 IonicContact CZ-OD1 3.99Å; R13-D38 IonicContact CZ-OD2 3.16Å; R13-D38 VanDerWaalsContact NH1-CG 3.32Å; R13-D38 IonicContact NH1-OD1 3.33Å; R13-D38 PolarHBondContact NH1-OD1 3.06Å; R13-D38 IonicContact NH1-OD2 2.65Å; R13-D38 PolarHBondContact NH1-OD2 2.91Å; R13-D38 IonicContact NH2-OD1 3.06Å; R13-D38 PolarHBondContact NH2-OD1 2.79Å; R13-D38 IonicContact NH2-OD2 2.77Å | ||
| 14 | P | 90.4 | Very high | 96.2 | Very high | 50 Ų | 50 | 46 Ų | 46 | 33% | 0.325 | 25% | 0.248 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -50.6 | 126.7 | -178.2 | -25.4 | 33.5 | 0 | 0 | 0 | 111.8 | R16 E88 G90 | P14-R16 PolarHBondContact O-N 3.08Å; P14-E88 WeakPolarHBondContact CB-O 3.49Å; P14-G90 WeakPolarHBondContact CG-O 3.26Å |
| 15 | G | 88.4 | Confident | 96.2 | Very high | 90 Ų | 90 | 46 Ų | 46 | 93% | 0.928 | 25% | 0.248 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 69.8 | 5.1 | -179.4 | 0 | 0 | 0 | 0 | 0 | 116 | R13 | R13-G15 PolarHBondContact O-N 3.26Š|
| 16 | R | 89.2 | Confident | 96.2 | Very high | 214 Ų | 214 | 46.3 Ų | 46.3 | 81% | 0.808 | 25% | 0.25 | S | C | * | . | S | Bend | trans | -126.1 | 23 | -178.1 | -58.6 | -177.8 | -177.9 | -151.3 | 0.4 | 113.2 | R13 P14 | R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 PolarHBondContact O-N 3.25Å; P14-R16 PolarHBondContact O-N 3.08Å |
| 17 | G | 89.1 | Confident | 96.2 | Very high | 59 Ų | 59 | 45.9 Ų | 45.9 | 61% | 0.608 | 25% | 0.248 | S | C | * | . | S | Bend | trans | 96.2 | -156.6 | 176.5 | 0 | 0 | 0 | 0 | 0 | 113.9 | ||
| 18 | E | 93.4 | Very high | 96.1 | Very high | 80 Ų | 80 | 43.9 Ų | 43.9 | 37% | 0.374 | 24% | 0.241 | S | C | . | . | S | Bend | trans | -70.6 | 155.6 | -176.5 | -68.1 | -71.9 | -166.2 | 0 | 0 | 112.2 | R13 R20 R74 | R13-E18 PolarHBondContact NE-O 3.25Å; R13-E18 PolarHBondContact NH2-O 2.74Å; E18-R20 PolarHBondContact O-N 3.27Å; E18-R74 VanDerWaalsContact CD-NH2 3.33Å; E18-R74 VanDerWaalsContact CG-NH2 3.35Å; E18-R74 IonicContact OE1-CZ 2.8Å; E18-R74 VanDerWaalsContact OE1-CZ 3.23Å; E18-R74 IonicContact OE1-NE 3.47Å; E18-R74 IonicContact OE1-NH1 3.4Å; E18-R74 PolarHBondContact OE1-NH1 3.02Å; E18-R74 IonicContact OE1-NH2 3.67Å; E18-R74 WeakPolarHBondContact OE2-CD 3.44Å; E18-R74 IonicContact OE2-CZ 3.53Å; E18-R74 IonicContact OE2-NE 2.66Å; E18-R74 PolarHBondContact OE2-NE 3Å; E18-R74 IonicContact OE2-NH1 2.65Å; E18-R74 PolarHBondContact OE2-NH1 3.49Å; E18-R74 IonicContact OE2-NH2 3.55Å |
| 19 | P | 95.9 | Very high | 96 | Very high | 20 Ų | 20 | 51.2 Ų | 51.2 | 13% | 0.13 | 28% | 0.281 | C | S | . | . | P | Polyproline II helix | trans | -54.6 | 141.5 | 172.9 | -25.8 | 35.5 | 0 | 0 | 0 | 112.2 | M11 R74 L77 | M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.43Å; M11-P19 WeakPolarHBondContact O-CB 3.24Å; P19-R74 HydrophobicContact CG-CB 4.29Å; P19-R74 HydrophobicContact CG-CG 4.1Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.91Å |
| 20 | R | 97.9 | Very high | 95.9 | Very high | 78 Ų | 78 | 52.7 Ų | 52.7 | 29% | 0.294 | 29% | 0.289 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -82.3 | 130.6 | 171.6 | -175.5 | 178.4 | -176.7 | 179.9 | -2 | 108.8 | A10 M11 E18 I22 D36 D38 | A10-R20 CarbonylContact C-O 3.58Å; A10-R20 VanDerWaalsContact CA-O 3.26Å; A10-R20 WeakPolarHBondContact CA-O 3.21Å; M11-R20 HydrophobicContact CE-CB 4.21Å; M11-R20 HydrophobicContact CE-CG 4.2Å; M11-R20 PolarHBondContact N-O 3.02Å; M11-R20 PolarHBondContact O-N 2.94Å; E18-R20 PolarHBondContact O-N 3.27Å; R20-I22 HydrophobicContact CG-CG1 4.35Å; R20-D36 IonicContact CZ-OD1 2.75Å; R20-D36 IonicContact CZ-OD2 3.7Å; R20-D36 IonicContact NE-OD1 3.74Å; R20-D36 PolarHBondContact NE-OD1 2.82Å; R20-D36 IonicContact NE-OD2 3.92Å; R20-D36 IonicContact NH2-OD1 3.89Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 3.49Å; R20-D36 PolarHBondContact NH2-OD2 3.47Å; R20-D38 WeakPolarHBondContact CD-OD2 3.44Å; R20-D38 HydrophobicContact CG-CB 4.46Å; R20-D38 IonicContact NE-OD2 2.7Å |
| 21 | F | 98.7 | Very high | 95.9 | Very high | 3 Ų | 3 | 55.1 Ų | 55.1 | 1% | 0.013 | 30% | 0.301 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.5 | 130.1 | 174.8 | -180 | -99.9 | 0 | 0 | 0 | 110.4 | Y8 T9 A10 A23 F35 S37 N69 T70 Y73 | Y8-F21 HydrophobicContact CD1-CZ 4.19Å; Y8-F21 HydrophobicContact CD2-CE2 4.3Å; Y8-F21 AromaticContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CD2-CZ 3.87Å; Y8-F21 HydrophobicContact CE2-CZ 4.38Å; Y8-F21 HydrophobicContact CG-CE2 4.14Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; T9-F21 CarbonylContact O-C 3.6Å; T9-F21 WeakPolarHBondContact O-CA 3.34Å; A10-F21 HydrophobicContact CB-CD2 4.22Å; F21-A23 HydrophobicContact CE1-CB 3.87Å; F21-A23 HydrophobicContact CZ-CB 4.14Å; F21-F35 AromaticContact CD1-CD1 3.88Å; F21-F35 HydrophobicContact CD1-CD1 3.88Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; F21-S37 PolarHBondContact N-OG 3.19Å; F21-S37 PolarHBondContact O-N 3.34Å; F21-S37 PolarHBondContact O-OG 2.9Å; F21-N69 HydrophobicContact CE1-CB 4.02Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; F21-T70 HydrophobicContact CB-CG2 3.99Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.33Å; F21-Y73 HydrophobicContact CD2-CD1 4.4Å; F21-Y73 HydrophobicContact CD2-CD2 4.23Å; F21-Y73 AromaticContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CE2-CD1 4.17Å; F21-Y73 AromaticContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CE1 4.39Å; F21-Y73 AromaticContact CE2-CE2 3.91Å; F21-Y73 HydrophobicContact CE2-CE2 3.91Å; F21-Y73 AromaticContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CZ-CD2 4.49Å |
| 22 | I | 98.8 | Very high | 95.9 | Very high | 24 Ų | 24 | 52.6 Ų | 52.6 | 12% | 0.123 | 29% | 0.288 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.3 | 132.9 | 175.2 | -60.4 | 171.8 | 0 | 0 | 0 | 107.4 | Y8 T9 M11 R20 V24 F35 | Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.22Å; T9-I22 PolarHBondContact N-O 2.89Å; T9-I22 PolarHBondContact O-N 2.82Å; M11-I22 HydrophobicContact CE-CD1 3.85Å; M11-I22 HydrophobicContact CE-CG1 4.46Å; R20-I22 HydrophobicContact CG-CG1 4.35Å; I22-V24 HydrophobicContact CG2-CG1 4.16Å; I22-F35 WeakPolarHBondContact CA-O 3.34Å |
| 23 | A | 98.8 | Very high | 95.9 | Very high | 1 Ų | 1 | 51.7 Ų | 51.7 | 1% | 0.008 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.4 | 135.1 | 168.6 | 0 | 0 | 0 | 0 | 0 | 109.2 | F7 Y8 F21 R34 F35 | F7-A23 WeakPolarHBondContact O-CA 3.36Å; Y8-A23 HydrophobicContact CD1-CB 3.38Å; Y8-A23 HydrophobicContact CE1-CB 3.35Å; Y8-A23 HydrophobicContact CG-CB 4.38Å; F21-A23 HydrophobicContact CE1-CB 3.87Å; F21-A23 HydrophobicContact CZ-CB 4.14Å; A23-R34 CarbonylContact O-C 3.47Å; A23-R34 VanDerWaalsContact O-CA 3.29Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 2.97Å; A23-F35 VanDerWaalsContact N-O 3.09Å; A23-F35 PolarHBondContact O-N 3.11Å |
| 24 | V | 98.9 | Very high | 96.1 | Very high | 20 Ų | 20 | 51.7 Ų | 51.7 | 12% | 0.121 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.6 | 144 | 172.7 | -63.3 | 0 | 0 | 0 | 0 | 109.7 | Y6 F7 I22 Y26 Q31 V33 R34 | Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.29Å; Y6-V24 WeakPolarHBondContact CA-O 3.39Å; F7-V24 HydrophobicContact CB-CG2 3.75Å; F7-V24 HydrophobicContact CD2-CG2 4.25Å; F7-V24 HydrophobicContact CG-CG2 4.43Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 3.01Å; I22-V24 HydrophobicContact CG2-CG1 4.16Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.05Å |
| 25 | G | 98.8 | Very high | 96.5 | Very high | 0 Ų | 0 | 49.5 Ų | 49.5 | 0% | 0 | 27% | 0.267 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.2 | 141.3 | 176.2 | 0 | 0 | 0 | 0 | 0 | 110.9 | R5 Q31 F32 V33 | R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.26Å; G25-Q31 WeakPolarHBondContact O-CA 3.28Å; G25-Q31 WeakPolarHBondContact O-CG 3.43Å; G25-F32 WeakPolarHBondContact O-CD1 3.31Å; G25-F32 PolarHBondContact O-N 2.86Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 2.93Å |
| 26 | Y | 98.8 | Very high | 97 | Very high | 70 Ų | 70 | 46.3 Ų | 46.3 | 28% | 0.275 | 23% | 0.229 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -124.9 | 139.5 | 177.1 | -72.7 | -99.9 | 0 | 0 | 0 | 110.4 | M4 R5 F7 V24 T30 Q31 | M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 3.37Å; R5-Y26 PolarHBondContact N-O 3.48Å; R5-Y26 PolarHBondContact O-N 3.38Å; F7-Y26 AromaticContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CD2 3.94Å; F7-Y26 HydrophobicContact CE2-CE2 4.45Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.45Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; Y26-T30 WeakPolarHBondContact CA-O 3Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.31Å; Y26-Q31 HydrophobicContact CE2-CG 4.09Å |
| 27 | V | 98.4 | Very high | 97.4 | Very high | 0 Ų | 0 | 37.4 Ų | 37.4 | 0% | 0 | 20% | 0.199 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -110.2 | 119.7 | 158.8 | 174.7 | 0 | 0 | 0 | 0 | 106.2 | S3 D29 T30 F32 W50 L167 Y170 L171 L178 | S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.48Å; V27-D29 PolarHBondContact O-N 3.22Å; V27-T30 PolarHBondContact N-O 3.49Å; V27-T30 PolarHBondContact O-N 2.95Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.98Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; V27-W50 HydrophobicContact CB-CH2 4.36Å; V27-W50 HydrophobicContact CB-CZ2 4.37Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; V27-L171 HydrophobicContact CG1-CG 4.48Å; V27-L178 HydrophobicContact CB-CD1 4.46Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å |
| 28 | D | 96.6 | Very high | 97.8 | Very high | 36 Ų | 36 | 38 Ų | 38 | 19% | 0.193 | 19% | 0.189 | C | C | . | . | T | Hydrogen-bonded Turn | trans | 48.4 | -124 | -163.7 | -58 | -37.9 | 0 | 0 | 0 | 110.1 | H2 S3 | H2-D28 WeakPolarHBondContact CA-OD1 3.37Å; H2-D28 IonicContact CE1-OD2 3.79Å; H2-D28 IonicContact CG-OD2 2.86Å; H2-D28 IonicContact ND1-OD1 3.64Å; H2-D28 IonicContact ND1-OD2 3.68Å; H2-D28 PolarHBondContact ND1-OD2 2.77Å; S3-D28 PolarHBondContact N-OD1 3.05Å; S3-D28 PolarHBondContact O-N 3.41Å; S3-D28 PolarHBondContact OG-OD1 3.24Å |
| 29 | D | 95.3 | Very high | 98 | Very high | 159 Ų | 159 | 36.3 Ų | 36.3 | 85% | 0.85 | 19% | 0.189 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -94.4 | 7.4 | 179.1 | -60.6 | -52.6 | 0 | 0 | 0 | 113.3 | V27 | V27-D29 PolarHBondContact O-N 3.22Š|
| 30 | T | 97.2 | Very high | 97.9 | Very high | 59 Ų | 59 | 41 Ų | 41 | 36% | 0.362 | 23% | 0.228 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -101.3 | 115.8 | -176.9 | -58.4 | 0 | 0 | 0 | 0 | 111.4 | Y26 V27 F32 A48 L178 | Y26-T30 WeakPolarHBondContact CA-O 3Å; V27-T30 PolarHBondContact N-O 3.49Å; V27-T30 PolarHBondContact O-N 2.95Å; T30-F32 PolarHBondContact O-N 2.91Å; T30-A48 HydrophobicContact CG2-CB 4.38Å; T30-L178 HydrophobicContact CG2-CD2 4.26Å |
| 31 | Q | 98.3 | Very high | 97.8 | Very high | 53 Ų | 53 | 41 Ų | 41 | 25% | 0.248 | 24% | 0.241 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -67.1 | 124.9 | 172.2 | -167.1 | -178 | -1.4 | 0 | 0 | 110.1 | V24 G25 Y26 V33 R47 | V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.28Å; G25-Q31 WeakPolarHBondContact O-CG 3.43Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.32Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.31Å; Y26-Q31 HydrophobicContact CE2-CG 4.09Å; Q31-V33 PolarHBondContact NE2-O 3.19Å; Q31-R47 HydrophobicContact CB-CB 4.46Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.25Å; Q31-R47 CarbonylContact O-C 3.59Å; Q31-R47 WeakPolarHBondContact O-CB 3.23Å |
| 32 | F | 98.4 | Very high | 97.8 | Very high | 0 Ų | 0 | 42.8 Ų | 42.8 | 0% | 0 | 25% | 0.253 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.7 | -23.3 | -178.4 | 77.2 | -81.5 | 0 | 0 | 0 | 113.9 | Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170 | Y6-F32 HydrophobicContact CE1-CE1 4.46Å; Y6-F32 AromaticContact CE1-CZ 3.9Å; Y6-F32 HydrophobicContact CE1-CZ 3.9Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.43Å; G25-F32 WeakPolarHBondContact O-CD1 3.31Å; G25-F32 PolarHBondContact O-N 2.86Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.98Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; T30-F32 PolarHBondContact O-N 2.91Å; F32-P46 CarbonylContact O-C 3.47Å; F32-R47 PolarHBondContact O-N 2.9Å; F32-A48 HydrophobicContact CB-CB 4.31Å; F32-W50 HydrophobicContact CB-CH2 3.25Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.2Å; F32-W50 HydrophobicContact CD1-CH2 4.25Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.39Å; F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 3.88Å; F32-I51 HydrophobicContact CD2-CG1 3.93Å; F32-I51 HydrophobicContact CE2-CD1 4.22Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.09Å; F32-Y170 HydrophobicContact CE2-CE1 4.48Å; F32-Y170 AromaticContact CE2-CE2 3.56Å; F32-Y170 HydrophobicContact CE2-CE2 3.56Å; F32-Y170 AromaticContact CE2-CZ 3.79Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å |
| 33 | V | 98.6 | Very high | 97.7 | Very high | 1 Ų | 1 | 49.4 Ų | 49.4 | 1% | 0.006 | 28% | 0.276 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.1 | 154.9 | 177.5 | -72.5 | 0 | 0 | 0 | 0 | 113.3 | Y6 V24 G25 Q31 M44 A45 I51 W59 | Y6-V33 HydrophobicContact CE1-CG2 4.05Å; V24-V33 WeakPolarHBondContact CA-O 3.45Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 2.93Å; Q31-V33 PolarHBondContact NE2-O 3.19Å; V33-M44 HydrophobicContact CB-CG 4.18Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.24Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; V33-A45 WeakPolarHBondContact CA-O 3.5Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å |
| 34 | R | 98.7 | Very high | 97.7 | Very high | 68 Ų | 68 | 49.7 Ų | 49.7 | 26% | 0.257 | 28% | 0.277 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -149.1 | 137.9 | 172.6 | -177.9 | 175.4 | 174.8 | 87.9 | 6.3 | 111.9 | A23 V24 D36 A45 R47 | A23-R34 CarbonylContact O-C 3.47Å; A23-R34 VanDerWaalsContact O-CA 3.29Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.05Å; R34-D36 IonicContact CZ-OD2 3.81Å; R34-D36 IonicContact NH2-OD2 3.46Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; R34-A45 PolarHBondContact N-O 3.38Å; R34-A45 PolarHBondContact O-N 3.01Å; R34-R47 HydrophobicContact CB-CG 3.91Å |
| 35 | F | 98.8 | Very high | 97.7 | Very high | 4 Ų | 4 | 49.9 Ų | 49.9 | 2% | 0.018 | 28% | 0.281 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.9 | 145.8 | 163.9 | 177.1 | -87.7 | 0 | 0 | 0 | 110.1 | F21 I22 A23 P42 M44 S66 K67 | F21-F35 AromaticContact CD1-CD1 3.88Å; F21-F35 HydrophobicContact CD1-CD1 3.88Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.34Å; A23-F35 HydrophobicContact CB-CB 4.21Å; A23-F35 PolarHBondContact N-O 2.97Å; A23-F35 VanDerWaalsContact N-O 3.09Å; A23-F35 PolarHBondContact O-N 3.11Å; F35-P42 HydrophobicContact CE2-CB 3.76Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; F35-M44 HydrophobicContact CB-CE 4.16Å; F35-M44 HydrophobicContact CB-SD 3.95Å; F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.29Å |
| 36 | D | 98.6 | Very high | 97.6 | Very high | 24 Ų | 24 | 51.9 Ų | 51.9 | 13% | 0.128 | 29% | 0.294 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.6 | 118.5 | 175.2 | -158.2 | -36.5 | 0 | 0 | 0 | 109.3 | R20 R34 D38 A39 | R20-D36 IonicContact CZ-OD1 2.75Å; R20-D36 IonicContact CZ-OD2 3.7Å; R20-D36 IonicContact NE-OD1 3.74Å; R20-D36 PolarHBondContact NE-OD1 2.82Å; R20-D36 IonicContact NE-OD2 3.92Å; R20-D36 IonicContact NH2-OD1 3.89Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 3.49Å; R20-D36 PolarHBondContact NH2-OD2 3.47Å; R34-D36 IonicContact CZ-OD2 3.81Å; R34-D36 IonicContact NH2-OD2 3.46Å; R34-D36 PolarHBondContact NH2-OD2 2.7Å; D36-D38 PolarHBondContact O-N 3.41Å; D36-D38 PolarHBondContact OD1-N 2.84Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.43Å; D36-A39 PolarHBondContact O-N 3.41Å |
| 37 | S | 98.1 | Very high | 97.6 | Very high | 26 Ų | 26 | 55 Ų | 55 | 18% | 0.182 | 31% | 0.305 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -66.1 | -20.7 | -177.3 | 68.8 | 0 | 0 | 0 | 0 | 113.3 | F21 | F21-S37 PolarHBondContact N-OG 3.19Å; F21-S37 PolarHBondContact O-N 3.34Å; F21-S37 PolarHBondContact O-OG 2.9Å |
| 38 | D | 96.8 | Very high | 97.5 | Very high | 73 Ų | 73 | 55.3 Ų | 55.3 | 39% | 0.39 | 31% | 0.308 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -88.6 | -3.8 | -179.9 | -77.5 | 3.8 | 0 | 0 | 0 | 113.1 | R13 R20 D36 | R13-D38 IonicContact CZ-OD1 3.99Å; R13-D38 IonicContact CZ-OD2 3.16Å; R13-D38 VanDerWaalsContact NH1-CG 3.32Å; R13-D38 IonicContact NH1-OD1 3.33Å; R13-D38 PolarHBondContact NH1-OD1 3.06Å; R13-D38 IonicContact NH1-OD2 2.65Å; R13-D38 PolarHBondContact NH1-OD2 2.91Å; R13-D38 IonicContact NH2-OD1 3.06Å; R13-D38 PolarHBondContact NH2-OD1 2.79Å; R13-D38 IonicContact NH2-OD2 2.77Å; R20-D38 WeakPolarHBondContact CD-OD2 3.44Å; R20-D38 HydrophobicContact CG-CB 4.46Å; R20-D38 IonicContact NE-OD2 2.7Å; D36-D38 PolarHBondContact O-N 3.41Å; D36-D38 PolarHBondContact OD1-N 2.84Å |
| 39 | A | 96.8 | Very high | 97.5 | Very high | 44 Ų | 44 | 58.7 Ų | 58.7 | 36% | 0.364 | 33% | 0.331 | S | S | . | . | S | Bend | trans | -62.8 | 147.1 | 175.5 | 0 | 0 | 0 | 0 | 0 | 110.6 | D36 S41 P42 | D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.43Å; D36-A39 PolarHBondContact O-N 3.41Å; A39-S41 PolarHBondContact O-N 3.22Å; A39-S41 VanDerWaalsContact O-N 3.12Å; A39-P42 WeakPolarHBondContact O-CD 3.29Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.41Å |
| 40 | A | 95.8 | Very high | 97.5 | Very high | 117 Ų | 117 | 51.9 Ų | 51.9 | 97% | 0.967 | 29% | 0.294 | S | S | * | . | S | Bend | trans | -57.9 | -29.2 | 177.5 | 0 | 0 | 0 | 0 | 0 | 113.1 | ||
| 41 | S | 95.5 | Very high | 97.5 | Very high | 79 Ų | 79 | 49.1 Ų | 49.1 | 55% | 0.552 | 28% | 0.277 | S | S | * | . | S | Bend | trans | -132.5 | 89.5 | 170.8 | -174 | 0 | 0 | 0 | 0 | 108.4 | A39 R43 | A39-S41 PolarHBondContact O-N 3.22Å; A39-S41 VanDerWaalsContact O-N 3.12Å; S41-R43 PolarHBondContact O-N 2.92Å; S41-R43 VanDerWaalsContact O-N 3.11Å |
| 42 | P | 97 | Very high | 97.4 | Very high | 40 Ų | 40 | 52.6 Ų | 52.6 | 26% | 0.26 | 29% | 0.293 | S | S | . | . | trans | -65.9 | 111 | -177.5 | -21.7 | 33.7 | 0 | 0 | 0 | 111.3 | F35 A39 K67 | F35-P42 HydrophobicContact CE2-CB 3.76Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; A39-P42 WeakPolarHBondContact O-CD 3.29Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.41Å; P42-K67 WeakPolarHBondContact O-CE 3.18Å | ||
| 43 | R | 98.1 | Very high | 97.2 | Very high | 164 Ų | 164 | 58.4 Ų | 58.4 | 62% | 0.619 | 32% | 0.32 | S | S | * | . | trans | -146.1 | 154.4 | 175.4 | 60 | 179.9 | 158.5 | 174.7 | -3.5 | 110.7 | S41 A45 T63 | S41-R43 PolarHBondContact O-N 2.92Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-A45 PolarHBondContact O-N 3.27Å; R43-T63 HydrophobicContact CB-CG2 4.09Å | ||
| 44 | M | 98.5 | Very high | 97.2 | Very high | 7 Ų | 7 | 58.9 Ų | 58.9 | 3% | 0.034 | 32% | 0.322 | C | S | . | . | trans | -65.6 | 130.9 | 169.4 | -170.4 | 62.2 | 82.8 | 0 | 0 | 108.1 | V33 F35 W59 E62 T63 S66 | V33-M44 HydrophobicContact CB-CG 4.18Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.24Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.19Å; F35-M44 HydrophobicContact CB-CE 4.16Å; F35-M44 HydrophobicContact CB-SD 3.95Å; M44-W59 HydrophobicContact CB-CE3 4.3Å; M44-W59 HydrophobicContact CG-CE3 4.17Å; M44-W59 HydrophobicContact CG-CZ3 4Å; M44-E62 HydrophobicContact CB-CB 3.98Å; M44-E62 HydrophobicContact CE-CB 4.34Å; M44-E62 HydrophobicContact CG-CB 3.96Å; M44-T63 PolarHBondContact N-OG1 2.93Å; M44-S66 WeakPolarHBondContact CE-OG 3.45Å | ||
| 45 | A | 98 | Very high | 97.1 | Very high | 23 Ų | 23 | 57.2 Ų | 57.2 | 19% | 0.19 | 33% | 0.327 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.6 | 141.9 | -176.4 | 0 | 0 | 0 | 0 | 0 | 111.1 | V33 R34 R43 | V33-A45 WeakPolarHBondContact CA-O 3.5Å; R34-A45 PolarHBondContact N-O 3.38Å; R34-A45 PolarHBondContact O-N 3.01Å; R43-A45 PolarHBondContact O-N 3.27Å |
| 46 | P | 98.1 | Very high | 97 | Very high | 43 Ų | 43 | 61.7 Ų | 61.7 | 28% | 0.279 | 36% | 0.356 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -65.7 | 149.4 | 175.2 | 28.5 | -35 | 0 | 0 | 0 | 111.4 | F32 I51 E52 W59 | F32-P46 CarbonylContact O-C 3.47Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 3.92Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å |
| 47 | R | 98.1 | Very high | 97 | Very high | 136 Ų | 136 | 68.5 Ų | 68.5 | 51% | 0.513 | 39% | 0.387 | S | S | . | . | S | Bend | trans | -129.3 | -2 | 173.9 | -61.7 | -64.2 | 170.1 | -147.2 | -3.4 | 113.5 | Q31 F32 R34 | Q31-R47 HydrophobicContact CB-CB 4.46Å; Q31-R47 HydrophobicContact CG-CB 4.11Å; Q31-R47 HydrophobicContact CG-CG 4.25Å; Q31-R47 CarbonylContact O-C 3.59Å; Q31-R47 WeakPolarHBondContact O-CB 3.23Å; F32-R47 PolarHBondContact O-N 2.9Å; R34-R47 HydrophobicContact CB-CG 3.91Å |
| 48 | A | 96.5 | Very high | 97 | Very high | 6 Ų | 6 | 68 Ų | 68 | 5% | 0.05 | 38% | 0.381 | C | S | . | . | S | Bend | trans | -136.6 | 144.2 | 172 | 0 | 0 | 0 | 0 | 0 | 110 | T30 F32 W50 I51 | T30-A48 HydrophobicContact CG2-CB 4.38Å; F32-A48 HydrophobicContact CB-CB 4.31Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.29Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 4.2Å; A48-W50 PolarHBondContact O-N 3.47Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 2.96Å |
| 49 | P | 96.1 | Very high | 97 | Very high | 106 Ų | 106 | 66.4 Ų | 66.4 | 69% | 0.688 | 37% | 0.37 | S | S | * | . | G | 310 helix | trans | -59.1 | -36.4 | -176.9 | -26.7 | 35.1 | 0 | 0 | 0 | 113.8 | I51 E52 | P49-I51 PolarHBondContact O-N 3.1Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 2.78Å; P49-E52 VanDerWaalsContact O-N 3.08Å |
| 50 | W | 95.7 | Very high | 97.1 | Very high | 17 Ų | 17 | 69.8 Ų | 69.8 | 6% | 0.064 | 38% | 0.382 | C | S | . | . | G | 310 helix | trans | -68.1 | -18.2 | -176.2 | 57.3 | -106.1 | 0 | 0 | 0 | 114.2 | V27 F32 A48 Q53 Y170 N173 L178 | V27-W50 HydrophobicContact CB-CH2 4.36Å; V27-W50 HydrophobicContact CB-CZ2 4.37Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.25Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.2Å; F32-W50 HydrophobicContact CD1-CH2 4.25Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.39Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.29Å; A48-W50 HydrophobicContact CB-CG 4.34Å; A48-W50 HydrophobicContact CB-CZ2 4.2Å; A48-W50 PolarHBondContact O-N 3.47Å; W50-Q53 VanDerWaalsContact O-CG 3.31Å; W50-Q53 WeakPolarHBondContact O-CG 3.36Å; W50-Y170 HydrophobicContact CH2-CG 4.21Å; W50-Y170 AromaticContact CZ3-CD1 3.93Å; W50-Y170 HydrophobicContact CZ3-CD1 3.93Å; W50-Y170 AromaticContact CZ3-CG 3.85Å; W50-Y170 HydrophobicContact CZ3-CG 3.85Å; W50-N173 HydrophobicContact CE3-CB 4.14Å; W50-L178 HydrophobicContact CD2-CD1 4.5Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.42Å |
| 51 | I | 97.4 | Very high | 97.2 | Very high | 0 Ų | 0 | 70.1 Ų | 70.1 | 0% | 0 | 36% | 0.358 | C | S | . | . | G | 310 helix | trans | -84.3 | -19.2 | 175.1 | -166.3 | 70.8 | 0 | 0 | 0 | 111.4 | F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170 | F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 3.88Å; F32-I51 HydrophobicContact CD2-CG1 3.93Å; F32-I51 HydrophobicContact CE2-CD1 4.22Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 2.96Å; P49-I51 PolarHBondContact O-N 3.1Å; I51-Q53 PolarHBondContact O-N 2.83Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.22Å; I51-E54 PolarHBondContact O-N 3.33Å; I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.3Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.43Å; I51-W59 WeakPolarHBondContact O-CZ2 3.39Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.4Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.4Å |
| 52 | E | 95.8 | Very high | 97.4 | Very high | 126 Ų | 126 | 67 Ų | 67 | 59% | 0.589 | 34% | 0.335 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -64.4 | -19.1 | -177.6 | -61.3 | -176.2 | -176.3 | 0 | 0 | 113.2 | P46 P49 E54 | P46-E52 HydrophobicContact CB-CG 3.76Å; P46-E52 HydrophobicContact CG-CG 3.92Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 2.78Å; P49-E52 VanDerWaalsContact O-N 3.08Å; E52-E54 PolarHBondContact O-N 2.89Å |
| 53 | Q | 95 | Very high | 97.4 | Very high | 123 Ų | 123 | 65.8 Ų | 65.8 | 58% | 0.575 | 33% | 0.327 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -71.6 | -13.6 | 174.6 | 74.2 | -170.9 | 38.1 | 0 | 0 | 113.9 | W50 I51 N173 | W50-Q53 VanDerWaalsContact O-CG 3.31Å; W50-Q53 WeakPolarHBondContact O-CG 3.36Å; I51-Q53 PolarHBondContact O-N 2.83Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.28Å; Q53-N173 PolarHBondContact NE2-OD1 3.06Å |
| 54 | E | 97.1 | Very high | 97.5 | Very high | 10 Ų | 10 | 63.3 Ų | 63.3 | 5% | 0.047 | 32% | 0.322 | C | S | . | . | S | Bend | trans | -64.7 | 138.7 | 174.2 | -69.6 | -62.3 | 159.6 | 0 | 0 | 111.1 | I51 E52 Y58 W59 R169 N173 | I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.24Å; I51-E54 WeakPolarHBondContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.22Å; I51-E54 PolarHBondContact O-N 3.33Å; E52-E54 PolarHBondContact O-N 2.89Å; E54-Y58 HydrophobicContact CB-CD1 3.48Å; E54-Y58 VanDerWaalsContact CB-CD1 3.48Å; E54-Y58 HydrophobicContact CB-CE1 4.05Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 3.96Å; E54-Y58 HydrophobicContact CG-CE1 4.14Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; E54-W59 HydrophobicContact CB-CZ2 4.41Å; E54-W59 PolarHBondContact O-NE1 2.7Å; E54-R169 IonicContact OE1-CZ 3.84Å; E54-R169 IonicContact OE1-NE 3.58Å; E54-R169 PolarHBondContact OE1-NE 3.22Å; E54-R169 IonicContact OE1-NH2 3.6Å; E54-R169 PolarHBondContact OE1-NH2 3.46Å; E54-R169 IonicContact OE2-CZ 2.8Å; E54-R169 IonicContact OE2-NE 3.41Å; E54-R169 IonicContact OE2-NH2 3.68Å; E54-R169 PolarHBondContact OE2-NH2 2.95Å; E54-N173 PolarHBondContact OE1-ND2 3.38Å |
| 55 | G | 96.9 | Very high | 97.4 | Very high | 34 Ų | 34 | 65.7 Ų | 65.7 | 35% | 0.351 | 33% | 0.334 | S | S | . | . | trans | -72.3 | 168.5 | -174.9 | 0 | 0 | 0 | 0 | 0 | 114.1 | E57 Y58 W59 | G55-E57 VanDerWaalsContact C-N 3.26Å; G55-E57 PolarHBondContact O-N 3.47Å; G55-Y58 WeakPolarHBondContact O-CB 3.21Å; G55-Y58 PolarHBondContact O-N 3.19Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.02Å | ||
| 56 | P | 97.3 | Very high | 97.4 | Very high | 98 Ų | 98 | 64.6 Ų | 64.6 | 64% | 0.636 | 33% | 0.325 | S | S | * | . | H | α-helix | trans | -57.7 | -35.8 | -178.9 | 22.7 | -33.4 | 0 | 0 | 0 | 113.3 | Y58 W59 D60 | P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.41Å; P56-W59 PolarHBondContact O-N 3.34Å; P56-W59 VanDerWaalsContact O-N 3.14Å; P56-D60 WeakPolarHBondContact O-CB 3.29Å; P56-D60 PolarHBondContact O-N 2.97Å |
| 57 | E | 97.9 | Very high | 97.4 | Very high | 167 Ų | 167 | 67.1 Ų | 67.1 | 78% | 0.78 | 33% | 0.332 | S | S | * | . | H | α-helix | trans | -59.8 | -36.5 | 178.4 | -64.5 | 178.1 | 178.1 | 0 | 0 | 112.9 | G55 R61 | G55-E57 VanDerWaalsContact C-N 3.26Å; G55-E57 PolarHBondContact O-N 3.47Å; E57-R61 VanDerWaalsContact O-CB 3.24Å; E57-R61 WeakPolarHBondContact O-CB 3.17Å; E57-R61 PolarHBondContact O-N 2.9Å; E57-R61 VanDerWaalsContact O-N 3.07Å |
| 58 | Y | 97.8 | Very high | 97.5 | Very high | 15 Ų | 15 | 64 Ų | 64 | 6% | 0.059 | 33% | 0.328 | C | S | . | . | H | α-helix | trans | -64.4 | -50.8 | 174.5 | 168.1 | -95.4 | 0 | 0 | 0 | 110.5 | I51 E54 G55 P56 D60 R61 E62 W166 Y170 | I51-Y58 HydrophobicContact CD1-CE1 4.29Å; I51-Y58 HydrophobicContact CG1-CE1 4.3Å; E54-Y58 HydrophobicContact CB-CD1 3.48Å; E54-Y58 VanDerWaalsContact CB-CD1 3.48Å; E54-Y58 HydrophobicContact CB-CE1 4.05Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 3.96Å; E54-Y58 HydrophobicContact CG-CE1 4.14Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.21Å; G55-Y58 PolarHBondContact O-N 3.19Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.41Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 3.06Å; Y58-R61 PolarHBondContact O-N 3.41Å; Y58-E62 HydrophobicContact CD2-CG 4.12Å; Y58-E62 HydrophobicContact CE1-CG 4.17Å; Y58-E62 HydrophobicContact CE2-CG 3.74Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 2.95Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CZ2 4.34Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.46Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 AromaticContact CE2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CZ3 3.83Å; Y58-Y170 HydrophobicContact CE2-CE1 4.43Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 2.94Å |
| 59 | W | 98.4 | Very high | 97.5 | Very high | 39 Ų | 39 | 65.1 Ų | 65.1 | 15% | 0.148 | 33% | 0.333 | C | S | . | . | H | α-helix | trans | -64.2 | -38.4 | -178 | -65.3 | 112.9 | 0 | 0 | 0 | 113 | V33 M44 P46 I51 E54 G55 P56 T63 | V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å; M44-W59 HydrophobicContact CB-CE3 4.3Å; M44-W59 HydrophobicContact CG-CE3 4.17Å; M44-W59 HydrophobicContact CG-CZ3 4Å; P46-W59 HydrophobicContact CB-CH2 3.66Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.43Å; I51-W59 WeakPolarHBondContact O-CZ2 3.39Å; E54-W59 HydrophobicContact CB-CZ2 4.41Å; E54-W59 PolarHBondContact O-NE1 2.7Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.02Å; P56-W59 PolarHBondContact O-N 3.34Å; P56-W59 VanDerWaalsContact O-N 3.14Å; W59-T63 WeakPolarHBondContact O-CB 3.22Å; W59-T63 PolarHBondContact O-N 2.82Å; W59-T63 PolarHBondContact O-OG1 3.2Å |
| 60 | D | 98.4 | Very high | 97.6 | Very high | 115 Ų | 115 | 60.8 Ų | 60.8 | 62% | 0.615 | 31% | 0.305 | S | S | * | . | H | α-helix | trans | -66.2 | -45.3 | 176.4 | -74.6 | -19.9 | 0 | 0 | 0 | 111.1 | P56 Y58 T63 Q64 | P56-D60 WeakPolarHBondContact O-CB 3.29Å; P56-D60 PolarHBondContact O-N 2.97Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 3.06Å; D60-T63 PolarHBondContact O-N 2.8Å; D60-Q64 WeakPolarHBondContact O-CB 3.39Å; D60-Q64 PolarHBondContact O-N 3.3Å |
| 61 | R | 98.1 | Very high | 97.7 | Very high | 124 Ų | 124 | 64 Ų | 64 | 47% | 0.468 | 32% | 0.321 | S | S | . | . | H | α-helix | trans | -60.8 | -51.6 | 175.9 | 174.1 | -178.6 | 150.6 | 161.6 | 1.1 | 111.8 | E57 Y58 T63 Q64 I65 | E57-R61 VanDerWaalsContact O-CB 3.24Å; E57-R61 WeakPolarHBondContact O-CB 3.17Å; E57-R61 PolarHBondContact O-N 2.9Å; E57-R61 VanDerWaalsContact O-N 3.07Å; Y58-R61 PolarHBondContact O-N 3.41Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 2.65Å; R61-Q64 PolarHBondContact O-N 3.09Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; R61-I65 HydrophobicContact CG-CD1 3.89Å; R61-I65 WeakPolarHBondContact O-CG1 3.23Å; R61-I65 PolarHBondContact O-N 2.83Å |
| 62 | E | 98.3 | Very high | 97.8 | Very high | 15 Ų | 15 | 67 Ų | 67 | 7% | 0.07 | 34% | 0.339 | C | S | . | . | H | α-helix | trans | -65.4 | -34.1 | -178.8 | -69.2 | -53.7 | 125.4 | 0 | 0 | 112.2 | M44 Y58 S66 | M44-E62 HydrophobicContact CB-CB 3.98Å; M44-E62 HydrophobicContact CE-CB 4.34Å; M44-E62 HydrophobicContact CG-CB 3.96Å; Y58-E62 HydrophobicContact CD2-CG 4.12Å; Y58-E62 HydrophobicContact CE1-CG 4.17Å; Y58-E62 HydrophobicContact CE2-CG 3.74Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 2.95Å; E62-S66 WeakPolarHBondContact O-CB 3.48Å; E62-S66 PolarHBondContact O-N 3.23Å; E62-S66 PolarHBondContact O-OG 3.33Å |
| 63 | T | 98.6 | Very high | 97.9 | Very high | 14 Ų | 14 | 61.6 Ų | 61.6 | 9% | 0.086 | 31% | 0.313 | C | S | . | . | H | α-helix | trans | -63.2 | -45.7 | 171.2 | -66.3 | 0 | 0 | 0 | 0 | 111.3 | R43 M44 W59 D60 R61 S66 K67 | R43-T63 HydrophobicContact CB-CG2 4.09Å; M44-T63 PolarHBondContact N-OG1 2.93Å; W59-T63 WeakPolarHBondContact O-CB 3.22Å; W59-T63 PolarHBondContact O-N 2.82Å; W59-T63 PolarHBondContact O-OG1 3.2Å; D60-T63 PolarHBondContact O-N 2.8Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 2.65Å; T63-S66 PolarHBondContact O-N 3.44Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.17Å; T63-K67 PolarHBondContact O-N 3.12Å |
| 64 | Q | 98.5 | Very high | 98 | Very high | 111 Ų | 111 | 57.7 Ų | 57.7 | 52% | 0.519 | 29% | 0.293 | S | S | . | . | H | α-helix | trans | -66.1 | -41.9 | -180 | -172.4 | 58.6 | 24.7 | 0 | 0 | 111.8 | D60 R61 S66 K67 T68 | D60-Q64 WeakPolarHBondContact O-CB 3.39Å; D60-Q64 PolarHBondContact O-N 3.3Å; R61-Q64 PolarHBondContact O-N 3.09Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 2.88Å; Q64-K67 PolarHBondContact O-N 3.11Å; Q64-T68 PolarHBondContact O-N 2.89Å; Q64-T68 PolarHBondContact O-OG1 3.3Å |
| 65 | I | 97.9 | Very high | 98 | Very high | 58 Ų | 58 | 62.7 Ų | 62.7 | 30% | 0.297 | 32% | 0.317 | S | S | . | . | H | α-helix | trans | -57.2 | -45.7 | 173.4 | -70.3 | 167.5 | 0 | 0 | 0 | 110.4 | R61 K67 T68 N69 | R61-I65 HydrophobicContact CG-CD1 3.89Å; R61-I65 WeakPolarHBondContact O-CG1 3.23Å; R61-I65 PolarHBondContact O-N 2.83Å; I65-K67 PolarHBondContact O-N 2.73Å; I65-T68 PolarHBondContact O-N 3.14Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.31Å; I65-N69 WeakPolarHBondContact O-CB 3.27Å; I65-N69 PolarHBondContact O-N 3.11Å; I65-N69 PolarHBondContact O-ND2 3.32Å |
| 66 | S | 98.4 | Very high | 98.1 | Very high | 0 Ų | 0 | 62.9 Ų | 62.9 | 0% | 0 | 31% | 0.313 | C | S | . | . | H | α-helix | trans | -64.9 | -37.6 | 179.1 | -60.7 | 0 | 0 | 0 | 0 | 113 | F35 M44 E62 T63 Q64 N69 T70 | F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; M44-S66 WeakPolarHBondContact CE-OG 3.45Å; E62-S66 WeakPolarHBondContact O-CB 3.48Å; E62-S66 PolarHBondContact O-N 3.23Å; E62-S66 PolarHBondContact O-OG 3.33Å; T63-S66 PolarHBondContact O-N 3.44Å; Q64-S66 VanDerWaalsContact C-N 3.3Å; Q64-S66 PolarHBondContact O-N 2.88Å; S66-N69 PolarHBondContact O-N 2.94Å; S66-T70 PolarHBondContact O-N 2.66Å; S66-T70 PolarHBondContact O-OG1 3.09Å |
| 67 | K | 98.1 | Very high | 98.1 | Very high | 95 Ų | 95 | 58.6 Ų | 58.6 | 41% | 0.413 | 29% | 0.285 | S | S | . | . | H | α-helix | trans | -66.5 | -43 | 174.6 | -74.7 | 176.3 | 178 | 175.5 | 0 | 111.9 | F35 P42 T63 Q64 I65 T70 Q71 | F35-K67 HydrophobicContact CE2-CG 4.37Å; F35-K67 HydrophobicContact CZ-CG 4.29Å; P42-K67 WeakPolarHBondContact O-CE 3.18Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.17Å; T63-K67 PolarHBondContact O-N 3.12Å; Q64-K67 PolarHBondContact O-N 3.11Å; I65-K67 PolarHBondContact O-N 2.73Å; K67-T70 WeakPolarHBondContact O-CB 3.48Å; K67-T70 PolarHBondContact O-N 2.78Å; K67-Q71 PolarHBondContact O-N 2.86Å |
| 68 | T | 98.3 | Very high | 98 | Very high | 72 Ų | 72 | 57.3 Ų | 57.3 | 44% | 0.442 | 27% | 0.273 | S | S | . | . | H | α-helix | trans | -60.6 | -47.6 | 173.5 | -60.4 | 0 | 0 | 0 | 0 | 110.6 | Q64 I65 T70 Q71 T72 | Q64-T68 PolarHBondContact O-N 2.89Å; Q64-T68 PolarHBondContact O-OG1 3.3Å; I65-T68 PolarHBondContact O-N 3.14Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.22Å; T68-Q71 PolarHBondContact O-N 2.82Å; T68-T72 PolarHBondContact O-N 3.45Å; T68-T72 PolarHBondContact O-OG1 2.82Å |
| 69 | N | 98.2 | Very high | 98 | Very high | 28 Ų | 28 | 60.7 Ų | 60.7 | 15% | 0.15 | 29% | 0.292 | C | S | . | . | H | α-helix | trans | -60.6 | -34.4 | 177.1 | -78.4 | -43.4 | 0 | 0 | 0 | 112.8 | Y8 F21 I65 S66 Q71 T72 Y73 | Y8-N69 WeakPolarHBondContact CE2-ND2 3.44Å; F21-N69 HydrophobicContact CE1-CB 4.02Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.31Å; I65-N69 WeakPolarHBondContact O-CB 3.27Å; I65-N69 PolarHBondContact O-N 3.11Å; I65-N69 PolarHBondContact O-ND2 3.32Å; S66-N69 PolarHBondContact O-N 2.94Å; N69-Q71 PolarHBondContact O-N 3.22Å; N69-T72 PolarHBondContact O-N 2.76Å; N69-Y73 HydrophobicContact CB-CD2 4.36Å; N69-Y73 HydrophobicContact CB-CE2 4.49Å; N69-Y73 WeakPolarHBondContact O-CB 3.47Å; N69-Y73 VanDerWaalsContact O-CD2 3.22Å; N69-Y73 WeakPolarHBondContact O-CD2 3.26Å; N69-Y73 PolarHBondContact O-N 2.81Å |
| 70 | T | 98.3 | Very high | 98 | Very high | 15 Ų | 15 | 59.2 Ų | 59.2 | 9% | 0.092 | 29% | 0.286 | C | S | . | . | H | α-helix | trans | -57.3 | -38 | 174.1 | -59.1 | 0 | 0 | 0 | 0 | 111.8 | F21 S66 K67 T68 R74 | F21-T70 HydrophobicContact CB-CG2 3.99Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.33Å; S66-T70 PolarHBondContact O-N 2.66Å; S66-T70 PolarHBondContact O-OG1 3.09Å; K67-T70 WeakPolarHBondContact O-CB 3.48Å; K67-T70 PolarHBondContact O-N 2.78Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.22Å; T70-R74 WeakPolarHBondContact O-CB 3.19Å; T70-R74 PolarHBondContact O-N 3.07Å |
| 71 | Q | 97.8 | Very high | 97.9 | Very high | 86 Ų | 86 | 56.9 Ų | 56.9 | 40% | 0.402 | 27% | 0.269 | S | S | . | . | H | α-helix | trans | -75.9 | -45.7 | 176 | -59.3 | -54.8 | -39.8 | 0 | 0 | 111.7 | K67 T68 N69 Y73 R74 E75 | K67-Q71 PolarHBondContact O-N 2.86Å; T68-Q71 PolarHBondContact O-N 2.82Å; N69-Q71 PolarHBondContact O-N 3.22Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.84Å; Q71-R74 WeakPolarHBondContact O-CB 3.34Å; Q71-R74 PolarHBondContact O-N 3.31Å; Q71-R74 VanDerWaalsContact O-N 3.14Å; Q71-E75 PolarHBondContact O-N 3.04Å; Q71-E75 VanDerWaalsContact O-N 3.12Å |
| 72 | T | 97.9 | Very high | 97.9 | Very high | 63 Ų | 63 | 53 Ų | 53 | 39% | 0.387 | 27% | 0.267 | S | S | . | . | H | α-helix | trans | -54.9 | -48 | 177.3 | -55.4 | 0 | 0 | 0 | 0 | 111.4 | T68 N69 R74 E75 S76 | T68-T72 PolarHBondContact O-N 3.45Å; T68-T72 PolarHBondContact O-OG1 2.82Å; N69-T72 PolarHBondContact O-N 2.76Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.04Å; T72-E75 PolarHBondContact O-N 2.7Å; T72-S76 PolarHBondContact O-N 3.21Å; T72-S76 PolarHBondContact O-OG 2.77Å; T72-S76 VanDerWaalsContact O-OG 3.05Å |
| 73 | Y | 98.1 | Very high | 97.9 | Very high | 11 Ų | 11 | 55 Ų | 55 | 4% | 0.043 | 28% | 0.275 | C | S | . | . | H | α-helix | trans | -69.7 | -29.3 | -178.3 | -85.2 | -106.6 | 0 | 0 | 0 | 113.1 | Y8 A10 F21 N69 Q71 E75 S76 L77 L94 R96 | Y8-Y73 AromaticContact CD2-CE2 3.94Å; Y8-Y73 HydrophobicContact CD2-CE2 3.94Å; Y8-Y73 AromaticContact CD2-CZ 3.95Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.34Å; A10-Y73 HydrophobicContact CB-CD1 3.58Å; A10-Y73 HydrophobicContact CB-CG 4Å; F21-Y73 HydrophobicContact CD2-CD1 4.4Å; F21-Y73 HydrophobicContact CD2-CD2 4.23Å; F21-Y73 AromaticContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CD2-CG 3.97Å; F21-Y73 HydrophobicContact CE2-CD1 4.17Å; F21-Y73 AromaticContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CD2 3.65Å; F21-Y73 HydrophobicContact CE2-CE1 4.39Å; F21-Y73 AromaticContact CE2-CE2 3.91Å; F21-Y73 HydrophobicContact CE2-CE2 3.91Å; F21-Y73 AromaticContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CE2-CG 3.78Å; F21-Y73 HydrophobicContact CZ-CD2 4.49Å; N69-Y73 HydrophobicContact CB-CD2 4.36Å; N69-Y73 HydrophobicContact CB-CE2 4.49Å; N69-Y73 WeakPolarHBondContact O-CB 3.47Å; N69-Y73 VanDerWaalsContact O-CD2 3.22Å; N69-Y73 WeakPolarHBondContact O-CD2 3.26Å; N69-Y73 PolarHBondContact O-N 2.81Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 2.84Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-S76 PolarHBondContact O-N 2.88Å; Y73-L77 WeakPolarHBondContact O-CB 3.36Å; Y73-L77 VanDerWaalsContact O-CG 3.31Å; Y73-L77 WeakPolarHBondContact O-CG 3.42Å; Y73-L77 PolarHBondContact O-N 3.49Å; Y73-L94 HydrophobicContact CD1-CB 4.47Å; Y73-L94 HydrophobicContact CD1-CD2 3.64Å; Y73-L94 HydrophobicContact CD1-CG 3.93Å; Y73-L94 HydrophobicContact CE1-CD2 3.94Å; Y73-L94 HydrophobicContact CE1-CG 3.95Å; Y73-L94 HydrophobicContact CG-CD2 4.49Å; Y73-R96 HydrophobicContact CE1-CB 4.44Å; Y73-R96 WeakPolarHBondContact OH-CB 3.12Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å |
| 74 | R | 97.5 | Very high | 97.8 | Very high | 41 Ų | 41 | 57.6 Ų | 57.6 | 16% | 0.155 | 28% | 0.283 | C | S | . | . | H | α-helix | trans | -62.1 | -44.2 | 171.5 | 175.6 | -166.4 | -54.8 | -164.1 | -12.3 | 110.9 | E18 P19 T70 Q71 T72 R78 | E18-R74 VanDerWaalsContact CD-NH2 3.33Å; E18-R74 VanDerWaalsContact CG-NH2 3.35Å; E18-R74 IonicContact OE1-CZ 2.8Å; E18-R74 VanDerWaalsContact OE1-CZ 3.23Å; E18-R74 IonicContact OE1-NE 3.47Å; E18-R74 IonicContact OE1-NH1 3.4Å; E18-R74 PolarHBondContact OE1-NH1 3.02Å; E18-R74 IonicContact OE1-NH2 3.67Å; E18-R74 WeakPolarHBondContact OE2-CD 3.44Å; E18-R74 IonicContact OE2-CZ 3.53Å; E18-R74 IonicContact OE2-NE 2.66Å; E18-R74 PolarHBondContact OE2-NE 3Å; E18-R74 IonicContact OE2-NH1 2.65Å; E18-R74 PolarHBondContact OE2-NH1 3.49Å; E18-R74 IonicContact OE2-NH2 3.55Å; P19-R74 HydrophobicContact CG-CB 4.29Å; P19-R74 HydrophobicContact CG-CG 4.1Å; T70-R74 WeakPolarHBondContact O-CB 3.19Å; T70-R74 PolarHBondContact O-N 3.07Å; Q71-R74 WeakPolarHBondContact O-CB 3.34Å; Q71-R74 PolarHBondContact O-N 3.31Å; Q71-R74 VanDerWaalsContact O-N 3.14Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.04Å; R74-R78 WeakPolarHBondContact O-CG 3.15Å; R74-R78 PolarHBondContact O-N 3.04Å |
| 75 | E | 97.4 | Very high | 97.8 | Very high | 115 Ų | 115 | 59.6 Ų | 59.6 | 54% | 0.537 | 30% | 0.298 | S | S | . | . | H | α-helix | trans | -68.1 | -42.9 | 175.4 | -66.8 | 179.7 | -179.9 | 0 | 0 | 111.6 | Q71 T72 Y73 L77 R78 N79 | Q71-E75 PolarHBondContact O-N 3.04Å; Q71-E75 VanDerWaalsContact O-N 3.12Å; T72-E75 PolarHBondContact O-N 2.7Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.92Å; E75-R78 WeakPolarHBondContact O-CB 3Å; E75-R78 PolarHBondContact O-N 2.85Å; E75-R78 VanDerWaalsContact O-N 3.11Å; E75-N79 PolarHBondContact O-N 3.14Å |
| 76 | S | 97.9 | Very high | 97.7 | Very high | 39 Ų | 39 | 59.6 Ų | 59.6 | 27% | 0.273 | 30% | 0.297 | S | S | . | . | H | α-helix | trans | -57.7 | -44 | 175.4 | -58.7 | 0 | 0 | 0 | 0 | 112.1 | T72 Y73 R78 N79 L80 L94 | T72-S76 PolarHBondContact O-N 3.21Å; T72-S76 PolarHBondContact O-OG 2.77Å; T72-S76 VanDerWaalsContact O-OG 3.05Å; Y73-S76 PolarHBondContact O-N 2.88Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.81Å; S76-N79 PolarHBondContact O-N 2.85Å; S76-L80 WeakPolarHBondContact O-CB 3.03Å; S76-L80 VanDerWaalsContact O-CG 3.26Å; S76-L80 WeakPolarHBondContact O-CG 3.47Å; S76-L80 PolarHBondContact O-N 2.84Å; S76-L94 VanDerWaalsContact CB-CD2 3.49Å |
| 77 | L | 98.2 | Very high | 97.5 | Very high | 8 Ų | 8 | 63.4 Ų | 63.4 | 4% | 0.042 | 32% | 0.323 | C | S | . | . | H | α-helix | trans | -60.2 | -39.3 | 175.7 | -78.4 | 169.1 | 0 | 0 | 0 | 112.3 | A10 P19 Y73 E75 R81 H92 L94 Y117 | A10-L77 HydrophobicContact CB-CD1 3.79Å; A10-L77 HydrophobicContact CB-CG 4.42Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.91Å; Y73-L77 WeakPolarHBondContact O-CB 3.36Å; Y73-L77 VanDerWaalsContact O-CG 3.31Å; Y73-L77 WeakPolarHBondContact O-CG 3.42Å; Y73-L77 PolarHBondContact O-N 3.49Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.92Å; L77-R81 WeakPolarHBondContact O-CB 3.44Å; L77-R81 PolarHBondContact O-N 3.01Å; L77-R81 VanDerWaalsContact O-N 3.09Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; L77-L94 HydrophobicContact CD2-CB 3.72Å; L77-L94 HydrophobicContact CG-CB 4.25Å; L77-Y117 HydrophobicContact CD2-CE2 4.09Å |
| 78 | R | 96.4 | Very high | 97.2 | Very high | 140 Ų | 140 | 65.5 Ų | 65.5 | 53% | 0.528 | 33% | 0.334 | S | S | . | . | H | α-helix | trans | -66.6 | -43.2 | 175.8 | -69.1 | 174.2 | -175.8 | 167.5 | 2.1 | 111.6 | R74 E75 S76 G82 | R74-R78 WeakPolarHBondContact O-CG 3.15Å; R74-R78 PolarHBondContact O-N 3.04Å; E75-R78 WeakPolarHBondContact O-CB 3Å; E75-R78 PolarHBondContact O-N 2.85Å; E75-R78 VanDerWaalsContact O-N 3.11Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 2.81Å; R78-G82 PolarHBondContact O-N 2.92Å; R78-G82 VanDerWaalsContact O-N 3.16Å |
| 79 | N | 97.4 | Very high | 96.9 | Very high | 86 Ų | 86 | 66.2 Ų | 66.2 | 46% | 0.46 | 35% | 0.347 | S | S | . | . | H | α-helix | trans | -63.9 | -47.8 | 178.4 | -72.1 | -24.3 | 0 | 0 | 0 | 111.7 | E75 S76 G82 Y83 | E75-N79 PolarHBondContact O-N 3.14Å; S76-N79 PolarHBondContact O-N 2.85Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.26Å; N79-G82 PolarHBondContact O-N 3.5Å; N79-G82 VanDerWaalsContact O-N 3.1Å; N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 2.86Å |
| 80 | L | 98 | Very high | 96.6 | Very high | 7 Ų | 7 | 65.7 Ų | 65.7 | 4% | 0.037 | 35% | 0.349 | C | S | . | . | H | α-helix | trans | -60.3 | -47.5 | 178.8 | -71.8 | 169.1 | 0 | 0 | 0 | 111.2 | S76 G82 Y83 Y84 L94 Y117 Y122 | S76-L80 WeakPolarHBondContact O-CB 3.03Å; S76-L80 VanDerWaalsContact O-CG 3.26Å; S76-L80 WeakPolarHBondContact O-CG 3.47Å; S76-L80 PolarHBondContact O-N 2.84Å; L80-G82 PolarHBondContact O-N 3.42Å; L80-Y83 PolarHBondContact O-N 2.76Å; L80-Y84 HydrophobicContact CD2-CE2 4.29Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.48Å; L80-Y84 PolarHBondContact O-N 3.24Å; L80-L94 HydrophobicContact CD1-CB 4.36Å; L80-L94 HydrophobicContact CD1-CD1 3.71Å; L80-L94 HydrophobicContact CD1-CD2 3.84Å; L80-L94 HydrophobicContact CD1-CG 4.17Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.04Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; L80-Y122 HydrophobicContact CD2-CD1 4.36Å; L80-Y122 HydrophobicContact CD2-CD2 4.2Å; L80-Y122 HydrophobicContact CD2-CE1 3.74Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.06Å |
| 81 | R | 97.2 | Very high | 96.5 | Very high | 66 Ų | 66 | 69.1 Ų | 69.1 | 25% | 0.249 | 37% | 0.373 | C | S | . | . | H | α-helix | trans | -52.7 | -42 | 174.2 | -172.7 | -171.9 | 68.3 | 166 | 11.6 | 111.7 | L77 N85 Q86 E88 | L77-R81 WeakPolarHBondContact O-CB 3.44Å; L77-R81 PolarHBondContact O-N 3.01Å; L77-R81 VanDerWaalsContact O-N 3.09Å; R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.11Å; R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 3.24Å; R81-E88 IonicContact CZ-OE1 3.33Å; R81-E88 VanDerWaalsContact CZ-OE1 3.28Å; R81-E88 VanDerWaalsContact NH1-CG 3.27Å; R81-E88 IonicContact NH1-OE1 2.76Å; R81-E88 PolarHBondContact NH1-OE1 2.83Å; R81-E88 IonicContact NH2-OE1 2.74Å; R81-E88 PolarHBondContact NH2-OE1 3.45Å |
| 82 | G | 97.3 | Very high | 96.5 | Very high | 42 Ų | 42 | 65.7 Ų | 65.7 | 43% | 0.433 | 36% | 0.358 | S | S | . | . | H | α-helix | trans | -65.7 | -45.9 | 175.1 | 0 | 0 | 0 | 0 | 0 | 113.3 | R78 N79 L80 Y84 N85 | R78-G82 PolarHBondContact O-N 2.92Å; R78-G82 VanDerWaalsContact O-N 3.16Å; N79-G82 CarbonylContact O-C 3.54Å; N79-G82 WeakPolarHBondContact O-CA 3.26Å; N79-G82 PolarHBondContact O-N 3.5Å; N79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 3.42Å; G82-Y84 PolarHBondContact O-N 3.38Å; G82-N85 PolarHBondContact O-N 3.46Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 2.89Å |
| 83 | Y | 97.9 | Very high | 96.5 | Very high | 59 Ų | 59 | 64.6 Ų | 64.6 | 23% | 0.231 | 35% | 0.351 | C | S | . | . | H | α-helix | trans | -61.3 | -34.6 | 179 | -64 | -11 | 0 | 0 | 0 | 112.5 | N79 L80 I141 K145 | N79-Y83 WeakPolarHBondContact O-CD1 3.4Å; N79-Y83 PolarHBondContact O-N 2.86Å; L80-Y83 PolarHBondContact O-N 2.76Å; Y83-I141 HydrophobicContact CD1-CD1 4.15Å; Y83-I141 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CD2-CG2 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.2Å; Y83-I141 HydrophobicContact CE2-CB 4.29Å; Y83-I141 HydrophobicContact CE2-CG2 3.94Å; Y83-I141 HydrophobicContact CG-CD1 4.07Å; Y83-K145 PolarHBondContact OH-NZ 3.24Å |
| 84 | Y | 97.8 | Very high | 96.6 | Very high | 67 Ų | 67 | 64.6 Ų | 64.6 | 26% | 0.263 | 35% | 0.351 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -91.8 | 2.8 | 177.7 | -70.7 | -76.6 | 0 | 0 | 0 | 114.1 | L80 G82 Q86 Y117 Y122 D136 A138 | L80-Y84 HydrophobicContact CD2-CE2 4.29Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.48Å; L80-Y84 PolarHBondContact O-N 3.24Å; G82-Y84 PolarHBondContact O-N 3.38Å; Y84-Q86 PolarHBondContact O-N 2.96Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.55Å; Y84-Y117 HydrophobicContact CD2-CE1 3.55Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.41Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.45Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.49Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.77Å; Y84-D136 VanDerWaalsContact OH-OD1 3.09Å; Y84-D136 PolarHBondContact OH-OD2 3.13Å; Y84-A138 HydrophobicContact CD1-CB 4.04Å; Y84-A138 HydrophobicContact CD2-CB 4.29Å; Y84-A138 HydrophobicContact CE1-CB 3.55Å; Y84-A138 HydrophobicContact CE2-CB 3.82Å; Y84-A138 HydrophobicContact CG-CB 4.38Å; Y84-A138 VanDerWaalsContact CZ-CB 3.43Å |
| 85 | N | 96.9 | Very high | 96.6 | Very high | 153 Ų | 153 | 66.4 Ų | 66.4 | 82% | 0.818 | 36% | 0.361 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 50.8 | 39.3 | -176.6 | -60.4 | -55.6 | 0 | 0 | 0 | 113.5 | R81 G82 | R81-N85 PolarHBondContact O-N 2.87Å; R81-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 3.46Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 2.89Å |
| 86 | Q | 97 | Very high | 96.7 | Very high | 59 Ų | 59 | 62.4 Ų | 62.4 | 28% | 0.276 | 34% | 0.342 | S | S | . | . | trans | -86 | 151.3 | -176.5 | -70.4 | 166.3 | -33.6 | 0 | 0 | 112 | R81 Y84 H92 Y117 D118 | R81-Q86 HydrophobicContact CG-CB 3.82Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 3.24Å; Y84-Q86 PolarHBondContact O-N 2.96Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 3.3Å; Q86-H92 PolarHBondContact OE1-ND1 2.91Å; Q86-Y117 PolarHBondContact OE1-OH 2.94Å; Q86-D118 PolarHBondContact NE2-OD2 3.17Å | ||
| 87 | S | 95.1 | Very high | 96.7 | Very high | 79 Ų | 79 | 61.9 Ų | 61.9 | 55% | 0.552 | 34% | 0.335 | S | S | * | . | trans | -68.9 | 154 | -178.9 | 75.8 | 0 | 0 | 0 | 0 | 113.1 | A89 G90 | S87-A89 PolarHBondContact O-N 2.87Å; S87-G90 PolarHBondContact O-N 3.29Å | ||
| 88 | E | 90.8 | Very high | 96.7 | Very high | 139 Ų | 139 | 62.4 Ų | 62.4 | 65% | 0.65 | 34% | 0.337 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -68.1 | -23.7 | 177.4 | -53.7 | -145.4 | 117.6 | 0 | 0 | 114.4 | P14 R81 G90 | P14-E88 WeakPolarHBondContact CB-O 3.49Å; R81-E88 IonicContact CZ-OE1 3.33Å; R81-E88 VanDerWaalsContact CZ-OE1 3.28Å; R81-E88 VanDerWaalsContact NH1-CG 3.27Å; R81-E88 IonicContact NH1-OE1 2.76Å; R81-E88 PolarHBondContact NH1-OE1 2.83Å; R81-E88 IonicContact NH2-OE1 2.74Å; R81-E88 PolarHBondContact NH2-OE1 3.45Å; E88-G90 PolarHBondContact O-N 3.02Å |
| 89 | A | 91.6 | Very high | 96.8 | Very high | 87 Ų | 87 | 55.7 Ų | 55.7 | 72% | 0.719 | 31% | 0.311 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -77 | -10.2 | 178.9 | 0 | 0 | 0 | 0 | 0 | 113 | S87 | S87-A89 PolarHBondContact O-N 2.87Š|
| 90 | G | 92.1 | Very high | 96.9 | Very high | 18 Ų | 18 | 51.6 Ų | 51.6 | 19% | 0.186 | 29% | 0.29 | C | S | . | . | trans | -74.6 | 132.1 | -179.6 | 0 | 0 | 0 | 0 | 0 | 113 | P14 S87 E88 H92 | P14-G90 WeakPolarHBondContact CG-O 3.26Å; S87-G90 PolarHBondContact O-N 3.29Å; E88-G90 PolarHBondContact O-N 3.02Å; G90-H92 PolarHBondContact O-CD2 3.41Å | ||
| 91 | S | 95.8 | Very high | 96.9 | Very high | 86 Ų | 86 | 52.6 Ų | 52.6 | 60% | 0.601 | 30% | 0.295 | S | S | * | . | trans | -86.4 | 127.7 | 168.5 | -174.4 | 0 | 0 | 0 | 0 | 108.9 | S12 | S12-S91 PolarHBondContact O-OG 3.4Š| ||
| 92 | H | 98.2 | Very high | 97 | Very high | 15 Ų | 15 | 49.6 Ų | 49.6 | 7% | 0.069 | 28% | 0.284 | C | S | . | . | trans | -130.9 | 148.6 | -172.6 | -63.4 | -70.5 | 0 | 0 | 0 | 111 | M11 S12 L77 Q86 G90 Y117 D118 | M11-H92 CarbonylContact C-O 3.53Å; M11-H92 WeakPolarHBondContact CA-O 3.36Å; S12-H92 PolarHBondContact N-O 2.95Å; S12-H92 PolarHBondContact OG-N 3.44Å; S12-H92 PolarHBondContact OG-O 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.35Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 3.3Å; Q86-H92 PolarHBondContact OE1-ND1 2.91Å; G90-H92 PolarHBondContact O-CD2 3.41Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.08Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.13Å; H92-D118 WeakPolarHBondContact CA-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 3.49Å; H92-D118 IonicContact CG-OD1 3.05Å; H92-D118 IonicContact CG-OD2 2.81Å; H92-D118 IonicContact ND1-OD1 2.9Å; H92-D118 IonicContact ND1-OD2 3.64Å; H92-D118 PolarHBondContact ND1-OD2 3.11Å | ||
| 93 | T | 98.6 | Very high | 97 | Very high | 40 Ų | 40 | 48 Ų | 48 | 25% | 0.245 | 27% | 0.268 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.1 | 126 | -178.5 | -55.1 | 0 | 0 | 0 | 0 | 110.4 | T9 A10 M11 Q95 Y117 D118 | T9-T93 HydrophobicContact CG2-CG2 3.98Å; A10-T93 CarbonylContact O-C 3.6Å; A10-T93 WeakPolarHBondContact O-CA 3.4Å; M11-T93 HydrophobicContact CG-CG2 3.99Å; T93-Q95 HydrophobicContact CG2-CG 3.96Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.4Å; T93-D118 PolarHBondContact N-OD1 2.83Å; T93-D118 PolarHBondContact O-N 2.86Å |
| 94 | L | 98.8 | Very high | 96.8 | Very high | 10 Ų | 10 | 51.5 Ų | 51.5 | 5% | 0.052 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -110.7 | 124.7 | 170.5 | 174.2 | 60.4 | 0 | 0 | 0 | 108.6 | T9 A10 Y73 S76 L77 L80 A116 Y117 | T9-L94 WeakPolarHBondContact CA-O 3.04Å; A10-L94 PolarHBondContact N-O 3.33Å; A10-L94 PolarHBondContact O-N 3.42Å; Y73-L94 HydrophobicContact CD1-CB 4.47Å; Y73-L94 HydrophobicContact CD1-CD2 3.64Å; Y73-L94 HydrophobicContact CD1-CG 3.93Å; Y73-L94 HydrophobicContact CE1-CD2 3.94Å; Y73-L94 HydrophobicContact CE1-CG 3.95Å; Y73-L94 HydrophobicContact CG-CD2 4.49Å; S76-L94 VanDerWaalsContact CB-CD2 3.49Å; L77-L94 HydrophobicContact CD2-CB 3.72Å; L77-L94 HydrophobicContact CG-CB 4.25Å; L80-L94 HydrophobicContact CD1-CB 4.36Å; L80-L94 HydrophobicContact CD1-CD1 3.71Å; L80-L94 HydrophobicContact CD1-CD2 3.84Å; L80-L94 HydrophobicContact CD1-CG 4.17Å; L94-A116 WeakPolarHBondContact CD1-O 3.3Å; L94-Y117 HydrophobicContact CB-CD2 4.35Å |
| 95 | Q | 98.8 | Very high | 96.6 | Very high | 79 Ų | 79 | 52.7 Ų | 52.7 | 37% | 0.369 | 31% | 0.308 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.3 | 146.9 | 177.5 | -66.8 | 175.9 | -72.3 | 0 | 0 | 110 | Y8 T9 T93 S115 A116 | Y8-Q95 CarbonylContact O-C 3.59Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.5Å; T9-Q95 HydrophobicContact CG2-CG 3.97Å; T93-Q95 HydrophobicContact CG2-CG 3.96Å; Q95-S115 CarbonylContact O-C 3.54Å; Q95-S115 WeakPolarHBondContact O-CA 3.37Å; Q95-A116 HydrophobicContact CB-CB 4.49Å; Q95-A116 PolarHBondContact N-O 3.45Å; Q95-A116 PolarHBondContact O-N 3.18Å |
| 96 | R | 98.6 | Very high | 96.4 | Very high | 32 Ų | 32 | 46.1 Ų | 46.1 | 12% | 0.121 | 28% | 0.277 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -137 | 135.6 | 170.6 | -171.4 | -178.1 | -170.2 | 170.6 | 14.4 | 109.9 | F7 Y8 Y73 Y98 D113 Q114 | F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.3Å; Y8-R96 PolarHBondContact N-O 3.07Å; Y8-R96 PolarHBondContact O-N 2.91Å; Y73-R96 HydrophobicContact CE1-CB 4.44Å; Y73-R96 WeakPolarHBondContact OH-CB 3.12Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å; R96-Y98 HydrophobicContact CG-CD1 4.45Å; R96-D113 IonicContact CZ-OD1 2.64Å; R96-D113 IonicContact CZ-OD2 3.28Å; R96-D113 IonicContact NE-OD1 3.64Å; R96-D113 PolarHBondContact NE-OD1 2.86Å; R96-D113 IonicContact NE-OD2 3Å; R96-D113 IonicContact NH2-OD1 3.86Å; R96-D113 PolarHBondContact NH2-OD1 3.21Å; R96-D113 IonicContact NH2-OD2 3.84Å; R96-D113 PolarHBondContact NH2-OD2 2.84Å; R96-Q114 CarbonylContact C-O 3.42Å; R96-Q114 WeakPolarHBondContact CA-O 3.18Å; R96-Q114 WeakPolarHBondContact CG-O 3.46Å |
| 97 | M | 98.7 | Very high | 96.4 | Very high | 28 Ų | 28 | 51.3 Ų | 51.3 | 14% | 0.138 | 29% | 0.294 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.3 | 128.3 | 167.2 | -175.9 | -79 | -63.5 | 0 | 0 | 108.2 | R5 Y6 F7 H112 D113 Q114 | R5-M97 HydrophobicContact CG-SD 4.31Å; Y6-M97 WeakPolarHBondContact O-CA 3.4Å; F7-M97 HydrophobicContact CD1-CB 3.85Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 3.92Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.43Å; F7-M97 HydrophobicContact CZ-CG 3.8Å; M97-H112 HydrophobicContact CE-CB 3.87Å; M97-H112 HydrophobicContact SD-CB 3.93Å; M97-D113 CarbonylContact O-C 3.56Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; M97-Q114 HydrophobicContact CE-CG 4.42Å; M97-Q114 PolarHBondContact N-O 3.46Å; M97-Q114 PolarHBondContact O-N 3.24Å |
| 98 | Y | 98.8 | Very high | 96.5 | Very high | 18 Ų | 18 | 50 Ų | 50 | 7% | 0.071 | 28% | 0.28 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -142.3 | 156.6 | 172.2 | 70.8 | -87.8 | 0 | 0 | 0 | 110.4 | R5 Y6 Y8 R96 H112 W155 Y158 | R5-Y98 WeakPolarHBondContact CA-O 3.48Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 HydrophobicContact CD2-CD2 4.36Å; Y6-Y98 AromaticContact CD2-CE2 3.59Å; Y6-Y98 HydrophobicContact CD2-CE2 3.59Å; Y6-Y98 AromaticContact CD2-CZ 3.77Å; Y6-Y98 HydrophobicContact CE2-CE2 4.39Å; Y6-Y98 HydrophobicContact CG-CE1 4.34Å; Y6-Y98 HydrophobicContact CG-CE2 4.07Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 2.65Å; Y6-Y98 PolarHBondContact O-N 2.77Å; Y6-Y98 VanDerWaalsContact O-N 3.07Å; Y8-Y98 HydrophobicContact CD1-CE1 4.42Å; Y8-Y98 HydrophobicContact CD2-CE1 4.04Å; Y8-Y98 HydrophobicContact CE1-CE1 4.05Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CG-CE1 4.43Å; Y8-Y98 AromaticContact CZ-CE1 3.65Å; Y8-Y98 AromaticContact CZ-CZ 3.9Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.23Å; Y8-Y98 PolarHBondContact OH-OH 3.25Å; R96-Y98 HydrophobicContact CG-CD1 4.45Å; Y98-H112 CarbonylContact C-O 3.6Å; Y98-H112 WeakPolarHBondContact CA-O 3.22Å; Y98-H112 WeakPolarHBondContact CB-O 3.05Å; Y98-W155 HydrophobicContact CD2-CH2 4.18Å; Y98-W155 AromaticContact CD2-CZ3 3.77Å; Y98-W155 HydrophobicContact CD2-CZ3 3.77Å; Y98-W155 HydrophobicContact CE2-CZ3 4.41Å; Y98-W155 HydrophobicContact CG-CH2 4.18Å; Y98-W155 AromaticContact CG-CZ3 3.99Å; Y98-W155 HydrophobicContact CG-CZ3 3.99Å; Y98-Y158 AromaticContact CD2-CE1 3.96Å; Y98-Y158 HydrophobicContact CD2-CE1 3.96Å; Y98-Y158 AromaticContact CE2-CE1 3.99Å; Y98-Y158 HydrophobicContact CE2-CE1 3.99Å |
| 99 | G | 98.7 | Very high | 96.9 | Very high | 0 Ų | 0 | 49.3 Ų | 49.3 | 0% | 0 | 28% | 0.28 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 163.1 | -178.6 | -174 | 0 | 0 | 0 | 0 | 0 | 114 | M4 H112 L159 | M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.36Å; G99-H112 PolarHBondContact N-O 3.41Å; G99-H112 PolarHBondContact O-N 2.82Å; G99-L159 WeakPolarHBondContact O-CD2 3.4Å |
| 100 | C | 98.8 | Very high | 97.2 | Very high | 0 Ų | 0 | 49.3 Ų | 49.3 | 0% | 0 | 26% | 0.262 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -135.6 | 146.4 | 179.1 | 53.5 | 0 | 0 | 0 | 0 | 111.2 | S3 M4 L108 R110 C163 | S3-C100 CarbonylContact C-O 3.59Å; S3-C100 WeakPolarHBondContact CA-O 3.28Å; M4-C100 PolarHBondContact N-O 3.33Å; M4-C100 PolarHBondContact O-N 3.07Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.08Å; C100-C163 WeakPolarHBondContact SG-CB 3.42Å; C100-C163 PolarHBondContact SG-O 3.21Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.11Å |
| 101 | D | 98.5 | Very high | 97.5 | Very high | 27 Ų | 27 | 48.8 Ų | 48.8 | 14% | 0.144 | 26% | 0.256 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.5 | 139 | 167.5 | -57.7 | -41.9 | 0 | 0 | 0 | 108.7 | H2 S3 R5 L109 R110 H112 | H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.02Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å; R5-D101 IonicContact CZ-OD1 3.8Å; R5-D101 IonicContact NH1-OD1 2.76Å; R5-D101 IonicContact NH2-OD1 3.44Å; R5-D101 PolarHBondContact NH2-OD1 3.43Å; R5-D101 IonicContact NH2-OD2 3.72Å; R5-D101 PolarHBondContact NH2-OD2 3.27Å; D101-L109 HydrophobicContact CB-CB 4.34Å; D101-L109 WeakPolarHBondContact O-CB 3.46Å; D101-L109 PolarHBondContact O-N 2.81Å; D101-R110 HydrophobicContact CB-CB 4.23Å; D101-R110 PolarHBondContact N-O 2.85Å; D101-R110 PolarHBondContact O-N 2.85Å; D101-H112 IonicContact OD1-NE2 3.24Å; D101-H112 IonicContact OD2-CD2 2.7Å; D101-H112 IonicContact OD2-CE1 3.34Å; D101-H112 IonicContact OD2-NE2 3.63Å; D101-H112 PolarHBondContact OD2-NE2 3.06Å |
| 102 | V | 98.2 | Very high | 97.6 | Very high | 3 Ų | 3 | 45.6 Ų | 45.6 | 2% | 0.018 | 23% | 0.232 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -119.1 | 140.3 | 175.4 | -62.3 | 0 | 0 | 0 | 0 | 111.8 | S1 H2 R107 V164 L167 | S1-V102 VanDerWaalsContact CA-O 3.23Å; S1-V102 WeakPolarHBondContact CA-O 3.35Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.5Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.83Å; H2-V102 PolarHBondContact O-N 2.93Å; V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.26Å; V102-R107 WeakPolarHBondContact CB-O 3.13Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.26Å |
| 103 | G | 96.9 | Very high | 97.6 | Very high | 10 Ų | 10 | 45 Ų | 45 | 10% | 0.103 | 23% | 0.229 | C | C | . | . | trans | -70.3 | 174.3 | 174.7 | 0 | 0 | 0 | 0 | 0 | 112.8 | D105 G106 R107 | G103-D105 PolarHBondContact O-N 2.93Å; G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 2.8Å; G103-R107 PolarHBondContact N-O 3.24Å | ||
| 104 | P | 93.9 | Very high | 97.6 | Very high | 131 Ų | 131 | 46.8 Ų | 46.8 | 85% | 0.851 | 24% | 0.235 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -59.3 | -24.9 | 173.6 | -22.5 | 33.8 | 0 | 0 | 0 | 114 | G106 | P104-G106 PolarHBondContact O-N 2.8Š|
| 105 | D | 93.9 | Very high | 97.6 | Very high | 92 Ų | 92 | 47 Ų | 47 | 49% | 0.492 | 24% | 0.238 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -81.5 | 3.3 | 174.1 | 71.2 | -18.2 | 0 | 0 | 0 | 113 | G103 R107 | G103-D105 PolarHBondContact O-N 2.93Å; D105-R107 PolarHBondContact O-N 2.81Å; D105-R107 WeakPolarHBondContact OD1-CB 3.17Å; D105-R107 PolarHBondContact OD1-N 3.48Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.43Å; D105-R107 IonicContact OD2-CZ 3.55Å; D105-R107 IonicContact OD2-NE 3.74Å; D105-R107 IonicContact OD2-NH1 2.97Å; D105-R107 PolarHBondContact OD2-NH1 3.39Å |
| 106 | G | 92.9 | Very high | 97.6 | Very high | 15 Ų | 15 | 44.1 Ų | 44.1 | 16% | 0.155 | 23% | 0.227 | C | C | . | . | S | Bend | trans | 73.5 | 2.2 | -179.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | G103 P104 V164 R168 | G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 2.8Å; P104-G106 PolarHBondContact O-N 2.8Å; G106-V164 WeakPolarHBondContact O-CG1 3.44Å; G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 3.18Å; G106-R168 PolarHBondContact O-NH2 3.5Å |
| 107 | R | 96.5 | Very high | 97.6 | Very high | 168 Ų | 168 | 43.1 Ų | 43.1 | 63% | 0.634 | 22% | 0.223 | S | C | * | . | S | Bend | trans | -80.7 | 156 | 178.9 | -64.8 | -170.4 | 178.9 | 117.6 | -9.1 | 111.2 | V102 G103 D105 L109 | V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.26Å; V102-R107 WeakPolarHBondContact CB-O 3.13Å; G103-R107 PolarHBondContact N-O 3.24Å; D105-R107 PolarHBondContact O-N 2.81Å; D105-R107 WeakPolarHBondContact OD1-CB 3.17Å; D105-R107 PolarHBondContact OD1-N 3.48Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.43Å; D105-R107 IonicContact OD2-CZ 3.55Å; D105-R107 IonicContact OD2-NE 3.74Å; D105-R107 IonicContact OD2-NH1 2.97Å; D105-R107 PolarHBondContact OD2-NH1 3.39Å; R107-L109 PolarHBondContact O-N 2.82Å |
| 108 | L | 98.1 | Very high | 97.6 | Very high | 51 Ų | 51 | 44.8 Ų | 44.8 | 27% | 0.267 | 23% | 0.233 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -56.2 | 123.9 | 173.8 | -176.5 | 69 | 0 | 0 | 0 | 109.6 | C100 R110 L129 E160 V164 | C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.27Å; L108-L129 HydrophobicContact CD2-CD1 4.11Å; L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.6Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 4.07Å |
| 109 | L | 97.8 | Very high | 97.5 | Very high | 125 Ų | 125 | 46.8 Ų | 46.8 | 65% | 0.654 | 26% | 0.259 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -97.4 | -42.1 | 171.3 | -179.7 | 63.9 | 0 | 0 | 0 | 110.6 | D101 R107 | D101-L109 HydrophobicContact CB-CB 4.34Å; D101-L109 WeakPolarHBondContact O-CB 3.46Å; D101-L109 PolarHBondContact O-N 2.81Å; R107-L109 PolarHBondContact O-N 2.82Å |
| 110 | R | 97.9 | Very high | 97.5 | Very high | 87 Ų | 87 | 54.3 Ų | 54.3 | 33% | 0.328 | 29% | 0.292 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -156.1 | 136 | -178.6 | -174.2 | 177.1 | -175.6 | 99.5 | 0.5 | 111.5 | C100 D101 L108 H112 E127 | C100-R110 CarbonylContact C-O 3.56Å; C100-R110 VanDerWaalsContact CA-O 3.31Å; C100-R110 WeakPolarHBondContact CA-O 3.18Å; D101-R110 HydrophobicContact CB-CB 4.23Å; D101-R110 PolarHBondContact N-O 2.85Å; D101-R110 PolarHBondContact O-N 2.85Å; L108-R110 WeakPolarHBondContact CD1-O 3.27Å; R110-H112 WeakPolarHBondContact CD-CE1 3.45Å; R110-H112 PolarHBondContact NE-CE1 2.88Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å; R110-E127 IonicContact CZ-OE1 3.12Å; R110-E127 IonicContact NH1-OE1 3.56Å; R110-E127 PolarHBondContact NH1-OE1 3.01Å; R110-E127 IonicContact NH1-OE2 2.75Å; R110-E127 PolarHBondContact NH1-OE2 3.28Å; R110-E127 IonicContact NH2-OE1 3.23Å; R110-E127 PolarHBondContact NH2-OE1 3.45Å |
| 111 | G | 98.4 | Very high | 97.5 | Very high | 7 Ų | 7 | 60.8 Ų | 60.8 | 7% | 0.072 | 33% | 0.326 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -100.9 | 149.4 | 168 | 0 | 0 | 0 | 0 | 0 | 111.6 | ||
| 112 | H | 98.4 | Very high | 97.5 | Very high | 20 Ų | 20 | 59.9 Ų | 59.9 | 9% | 0.093 | 32% | 0.321 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.7 | 137.7 | -179.8 | -56 | -94.7 | 0 | 0 | 0 | 110.5 | M97 Y98 G99 D101 R110 | M97-H112 HydrophobicContact CE-CB 3.87Å; M97-H112 HydrophobicContact SD-CB 3.93Å; Y98-H112 CarbonylContact C-O 3.6Å; Y98-H112 WeakPolarHBondContact CA-O 3.22Å; Y98-H112 WeakPolarHBondContact CB-O 3.05Å; G99-H112 PolarHBondContact N-O 3.41Å; G99-H112 PolarHBondContact O-N 2.82Å; D101-H112 IonicContact OD1-NE2 3.24Å; D101-H112 IonicContact OD2-CD2 2.7Å; D101-H112 IonicContact OD2-CE1 3.34Å; D101-H112 IonicContact OD2-NE2 3.63Å; D101-H112 PolarHBondContact OD2-NE2 3.06Å; R110-H112 WeakPolarHBondContact CD-CE1 3.45Å; R110-H112 PolarHBondContact NE-CE1 2.88Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å |
| 113 | D | 98.6 | Very high | 97.5 | Very high | 1 Ų | 1 | 60 Ų | 60 | 1% | 0.005 | 32% | 0.321 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -155.6 | 109.3 | 164 | -179 | 8.6 | 0 | 0 | 0 | 109 | R96 M97 A124 L125 W132 W155 | R96-D113 IonicContact CZ-OD1 2.64Å; R96-D113 IonicContact CZ-OD2 3.28Å; R96-D113 IonicContact NE-OD1 3.64Å; R96-D113 PolarHBondContact NE-OD1 2.86Å; R96-D113 IonicContact NE-OD2 3Å; R96-D113 IonicContact NH2-OD1 3.86Å; R96-D113 PolarHBondContact NH2-OD1 3.21Å; R96-D113 IonicContact NH2-OD2 3.84Å; R96-D113 PolarHBondContact NH2-OD2 2.84Å; M97-D113 CarbonylContact O-C 3.56Å; M97-D113 WeakPolarHBondContact O-CA 3.44Å; D113-A124 CarbonylContact O-C 3.56Å; D113-A124 WeakPolarHBondContact O-CA 3.33Å; D113-L125 HydrophobicContact CB-CB 3.93Å; D113-L125 HydrophobicContact CB-CD2 4.21Å; D113-L125 PolarHBondContact O-N 2.75Å; D113-W132 WeakPolarHBondContact OD2-CH2 3.5Å; D113-W155 HydrophobicContact CB-CE3 4.39Å; D113-W155 VanDerWaalsContact OD2-CD2 3.3Å; D113-W155 VanDerWaalsContact OD2-CE2 3.31Å |
| 114 | Q | 98.6 | Very high | 97.6 | Very high | 79 Ų | 79 | 60.7 Ų | 60.7 | 37% | 0.369 | 33% | 0.326 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -139.2 | 135.3 | -172.2 | -58.4 | -179.6 | -16.6 | 0 | 0 | 109.5 | R96 M97 A124 | R96-Q114 CarbonylContact C-O 3.42Å; R96-Q114 WeakPolarHBondContact CA-O 3.18Å; R96-Q114 WeakPolarHBondContact CG-O 3.46Å; M97-Q114 HydrophobicContact CE-CG 4.42Å; M97-Q114 PolarHBondContact N-O 3.46Å; M97-Q114 PolarHBondContact O-N 3.24Å; Q114-A124 HydrophobicContact CB-CB 4.41Å; Q114-A124 HydrophobicContact CG-CB 3.87Å |
| 115 | S | 98.7 | Very high | 97.9 | Very high | 15 Ų | 15 | 55 Ų | 55 | 11% | 0.105 | 29% | 0.288 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.2 | 144.6 | 175.2 | -58.4 | 0 | 0 | 0 | 0 | 111.2 | Q95 Y122 I123 | Q95-S115 CarbonylContact O-C 3.54Å; Q95-S115 WeakPolarHBondContact O-CA 3.37Å; S115-Y122 WeakPolarHBondContact O-CA 3.14Å; S115-Y122 WeakPolarHBondContact O-CB 3.45Å; S115-Y122 PolarHBondContact O-N 3.43Å; S115-I123 PolarHBondContact N-O 3.27Å; S115-I123 PolarHBondContact O-N 2.82Å |
| 116 | A | 98.8 | Very high | 98.1 | Very high | 18 Ų | 18 | 52.7 Ų | 52.7 | 15% | 0.149 | 28% | 0.276 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.9 | 143.7 | 175.9 | 0 | 0 | 0 | 0 | 0 | 110.2 | L94 Q95 K120 | L94-A116 WeakPolarHBondContact CD1-O 3.3Å; Q95-A116 HydrophobicContact CB-CB 4.49Å; Q95-A116 PolarHBondContact N-O 3.45Å; Q95-A116 PolarHBondContact O-N 3.18Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.31Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.11Å |
| 117 | Y | 98.8 | Very high | 98.3 | Very high | 11 Ų | 11 | 58.8 Ų | 58.8 | 4% | 0.043 | 30% | 0.3 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -124.7 | 126.7 | 177.8 | -173.2 | -122.9 | 0 | 0 | 0 | 110.1 | L77 L80 Y84 Q86 H92 T93 L94 G119 K120 | L77-Y117 HydrophobicContact CD2-CE2 4.09Å; L80-Y117 HydrophobicContact CB-CD1 4.4Å; L80-Y117 HydrophobicContact CB-CD2 4.26Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.04Å; L80-Y117 HydrophobicContact CG-CD2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.55Å; Y84-Y117 HydrophobicContact CD2-CE1 3.55Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 2.94Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.08Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.13Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.4Å; L94-Y117 HydrophobicContact CB-CD2 4.35Å; Y117-G119 PolarHBondContact O-N 3.22Å; Y117-K120 PolarHBondContact N-O 2.88Å; Y117-K120 PolarHBondContact O-N 3.19Å |
| 118 | D | 98.2 | Very high | 98.3 | Very high | 62 Ų | 62 | 54.4 Ų | 54.4 | 33% | 0.332 | 29% | 0.29 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 50.5 | 39.6 | -174.6 | -66.2 | -21.7 | 0 | 0 | 0 | 113.3 | Q86 H92 T93 K120 | Q86-D118 PolarHBondContact NE2-OD2 3.17Å; H92-D118 WeakPolarHBondContact CA-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 3.49Å; H92-D118 IonicContact CG-OD1 3.05Å; H92-D118 IonicContact CG-OD2 2.81Å; H92-D118 IonicContact ND1-OD1 2.9Å; H92-D118 IonicContact ND1-OD2 3.64Å; H92-D118 PolarHBondContact ND1-OD2 3.11Å; T93-D118 PolarHBondContact N-OD1 2.83Å; T93-D118 PolarHBondContact O-N 2.86Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.92Å |
| 119 | G | 97.4 | Very high | 98.3 | Very high | 61 Ų | 61 | 52.4 Ų | 52.4 | 63% | 0.629 | 28% | 0.279 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 76.8 | 8.3 | 177.7 | 0 | 0 | 0 | 0 | 0 | 115.1 | Y117 | Y117-G119 PolarHBondContact O-N 3.22Š|
| 120 | K | 98.4 | Very high | 98.3 | Very high | 158 Ų | 158 | 49.5 Ų | 49.5 | 69% | 0.687 | 27% | 0.269 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -113.3 | 147.2 | 175.8 | -62.4 | 178.9 | -178.1 | 177.5 | 0 | 110.4 | A116 Y117 D118 Y122 | A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.31Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.11Å; Y117-K120 PolarHBondContact N-O 2.88Å; Y117-K120 PolarHBondContact O-N 3.19Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.92Å; K120-Y122 PolarHBondContact O-N 3.27Å |
| 121 | D | 98.6 | Very high | 98.3 | Very high | 135 Ų | 135 | 47.1 Ų | 47.1 | 72% | 0.722 | 27% | 0.266 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -53.9 | 137.4 | 173.7 | -65.2 | -17.3 | 0 | 0 | 0 | 110.3 | A135 | D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.05Å |
| 122 | Y | 98.8 | Very high | 98.3 | Very high | 9 Ų | 9 | 47.2 Ų | 47.2 | 4% | 0.035 | 26% | 0.264 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.6 | -63.8 | 178.8 | -179.7 | -111.4 | 0 | 0 | 0 | 110.4 | L80 Y84 S115 K120 A135 A138 A139 T142 | L80-Y122 HydrophobicContact CD2-CD1 4.36Å; L80-Y122 HydrophobicContact CD2-CD2 4.2Å; L80-Y122 HydrophobicContact CD2-CE1 3.74Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.06Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.41Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.45Å; S115-Y122 WeakPolarHBondContact O-CA 3.14Å; S115-Y122 WeakPolarHBondContact O-CB 3.45Å; S115-Y122 PolarHBondContact O-N 3.43Å; K120-Y122 PolarHBondContact O-N 3.27Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 2.87Å; Y122-A138 PolarHBondContact OH-O 2.76Å; Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 VanDerWaalsContact CE2-CA 3.43Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.49Å; Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 WeakPolarHBondContact OH-CB 3.48Å; Y122-T142 PolarHBondContact OH-OG1 3.4Å |
| 123 | I | 98.8 | Very high | 98.3 | Very high | 5 Ų | 5 | 50 Ų | 50 | 3% | 0.026 | 28% | 0.283 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -149.6 | 142.4 | 179.2 | -163.6 | 171.7 | 0 | 0 | 0 | 110.7 | S115 W132 T133 T142 Q143 W146 | S115-I123 PolarHBondContact N-O 3.27Å; S115-I123 PolarHBondContact O-N 2.82Å; I123-W132 HydrophobicContact CD1-CB 4.18Å; I123-W132 HydrophobicContact CD1-CD2 4.46Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 4.1Å; I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; I123-Q143 HydrophobicContact CD1-CB 3.96Å; I123-W146 HydrophobicContact CD1-CE3 3.98Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CH2 4.18Å; I123-W146 HydrophobicContact CG2-CZ3 3.88Å |
| 124 | A | 98.8 | Very high | 98.4 | Very high | 24 Ų | 24 | 51 Ų | 51 | 20% | 0.198 | 29% | 0.291 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136.4 | 138.4 | -179.7 | 0 | 0 | 0 | 0 | 0 | 111.7 | D113 Q114 W132 T133 | D113-A124 CarbonylContact O-C 3.56Å; D113-A124 WeakPolarHBondContact O-CA 3.33Å; Q114-A124 HydrophobicContact CB-CB 4.41Å; Q114-A124 HydrophobicContact CG-CB 3.87Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; A124-T133 PolarHBondContact N-O 3.09Å; A124-T133 PolarHBondContact O-N 2.64Å |
| 125 | L | 98.8 | Very high | 98.4 | Very high | 12 Ų | 12 | 50 Ų | 50 | 6% | 0.063 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -71.2 | 130.6 | 168.2 | -175.1 | 65.1 | 0 | 0 | 0 | 108.8 | D113 L129 W132 A152 W155 L159 | D113-L125 HydrophobicContact CB-CB 3.93Å; D113-L125 HydrophobicContact CB-CD2 4.21Å; D113-L125 PolarHBondContact O-N 2.75Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.21Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.45Å; L125-A152 HydrophobicContact CD1-CB 4.06Å; L125-W155 HydrophobicContact CD2-CB 4.08Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å |
| 126 | N | 98.6 | Very high | 98.3 | Very high | 44 Ų | 44 | 52.1 Ų | 52.1 | 24% | 0.235 | 31% | 0.307 | C | S | . | . | trans | -76 | 163.5 | 178.9 | -66.2 | -29.4 | 0 | 0 | 0 | 111.2 | D128 L129 S131 T133 | N126-D128 WeakPolarHBondContact CB-OD1 3.48Å; N126-D128 PolarHBondContact O-N 3.27Å; N126-D128 VanDerWaalsContact O-N 3.12Å; N126-L129 PolarHBondContact O-N 3.09Å; N126-S131 WeakPolarHBondContact CB-O 3.22Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-O 3.49Å; N126-S131 PolarHBondContact ND2-OG 2.81Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 WeakPolarHBondContact OD1-CB 3.37Å; N126-T133 PolarHBondContact OD1-OG1 2.83Å | ||
| 127 | E | 97.3 | Very high | 98.3 | Very high | 142 Ų | 142 | 56.5 Ų | 56.5 | 66% | 0.664 | 33% | 0.332 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -62.2 | -21.8 | -177.7 | -58.5 | -173.1 | 179.9 | 0 | 0 | 113.7 | R110 L129 | R110-E127 IonicContact CZ-OE1 3.12Å; R110-E127 IonicContact NH1-OE1 3.56Å; R110-E127 PolarHBondContact NH1-OE1 3.01Å; R110-E127 IonicContact NH1-OE2 2.75Å; R110-E127 PolarHBondContact NH1-OE2 3.28Å; R110-E127 IonicContact NH2-OE1 3.23Å; R110-E127 PolarHBondContact NH2-OE1 3.45Å; E127-L129 PolarHBondContact O-N 3.05Å |
| 128 | D | 97.5 | Very high | 98.3 | Very high | 76 Ų | 76 | 56.5 Ų | 56.5 | 41% | 0.406 | 33% | 0.334 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -70.6 | -10.2 | 174.4 | 72.7 | -8.2 | 0 | 0 | 0 | 113.1 | N126 S130 S131 R156 | N126-D128 WeakPolarHBondContact CB-OD1 3.48Å; N126-D128 PolarHBondContact O-N 3.27Å; N126-D128 VanDerWaalsContact O-N 3.12Å; D128-S130 PolarHBondContact O-N 2.89Å; D128-S130 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-OG 3.01Å; D128-S130 PolarHBondContact OD1-N 2.93Å; D128-S130 PolarHBondContact OD1-OG 3.15Å; D128-S130 PolarHBondContact OD2-OG 3.46Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 2.64Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 WeakPolarHBondContact OD2-CB 3.21Å; D128-S131 PolarHBondContact OD2-OG 3.12Å; D128-R156 PolarHBondContact O-NH2 3.32Å |
| 129 | L | 98 | Very high | 98.3 | Very high | 10 Ų | 10 | 53.5 Ų | 53.5 | 5% | 0.052 | 32% | 0.318 | C | S | . | . | S | Bend | trans | 51.7 | 28.7 | -174.2 | -51.9 | -178.8 | 0 | 0 | 0 | 113.1 | L108 L125 N126 E127 R156 L159 E160 | L108-L129 HydrophobicContact CD2-CD1 4.11Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.21Å; N126-L129 PolarHBondContact O-N 3.09Å; E127-L129 PolarHBondContact O-N 3.05Å; L129-R156 VanDerWaalsContact C-NH2 3.35Å; L129-R156 HydrophobicContact CB-CB 4.15Å; L129-R156 HydrophobicContact CB-CG 4.05Å; L129-R156 HydrophobicContact CD1-CG 4.24Å; L129-R156 PolarHBondContact O-NE 2.97Å; L129-R156 PolarHBondContact O-NH2 3.41Å; L129-R156 VanDerWaalsContact O-NH2 3.13Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.45Å |
| 130 | S | 97.6 | Very high | 98.3 | Very high | 63 Ų | 63 | 54 Ų | 54 | 44% | 0.441 | 30% | 0.304 | S | S | . | . | S | Bend | trans | -130.9 | -24.9 | 178.1 | 31.9 | 0 | 0 | 0 | 0 | 113.8 | D128 A152 R156 | D128-S130 PolarHBondContact O-N 2.89Å; D128-S130 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-OG 3.01Å; D128-S130 PolarHBondContact OD1-N 2.93Å; D128-S130 PolarHBondContact OD1-OG 3.15Å; D128-S130 PolarHBondContact OD2-OG 3.46Å; S130-A152 WeakPolarHBondContact O-CB 3.41Å; S130-R156 PolarHBondContact OG-NH2 2.88Å |
| 131 | S | 97.8 | Very high | 98.3 | Very high | 38 Ų | 38 | 49.4 Ų | 49.4 | 27% | 0.266 | 29% | 0.286 | S | S | . | . | trans | -122.7 | 160.5 | -175.4 | 60.7 | 0 | 0 | 0 | 0 | 111.9 | N126 D128 | N126-S131 WeakPolarHBondContact CB-O 3.22Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-O 3.49Å; N126-S131 PolarHBondContact ND2-OG 2.81Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 2.64Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 WeakPolarHBondContact OD2-CB 3.21Å; D128-S131 PolarHBondContact OD2-OG 3.12Å | ||
| 132 | W | 98.7 | Very high | 98.3 | Very high | 8 Ų | 8 | 43.7 Ų | 43.7 | 3% | 0.03 | 26% | 0.257 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.4 | 145.7 | -179.1 | -60.8 | 91 | 0 | 0 | 0 | 110.5 | D113 I123 A124 L125 Q143 W146 E151 A152 | D113-W132 WeakPolarHBondContact OD2-CH2 3.5Å; I123-W132 HydrophobicContact CD1-CB 4.18Å; I123-W132 HydrophobicContact CD1-CD2 4.46Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 4.1Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 4Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; L125-W132 HydrophobicContact CG-CH2 4.47Å; L125-W132 HydrophobicContact CG-CZ3 4.45Å; W132-Q143 HydrophobicContact CB-CG 4.21Å; W132-Q143 PolarHBondContact O-NE2 3.31Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.3Å; W132-W146 AromaticContact CE2-CE3 3.67Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CH2-CZ3 3.41Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CZ2-CD2 4.46Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; W132-W146 AromaticContact CZ3-CZ3 3.31Å; W132-W146 HydrophobicContact CZ3-CZ3 3.31Å; W132-E151 HydrophobicContact CZ2-CB 4.34Å; W132-A152 HydrophobicContact CZ2-CB 4.44Å |
| 133 | T | 98.7 | Very high | 98.3 | Very high | 78 Ų | 78 | 45.1 Ų | 45.1 | 48% | 0.479 | 26% | 0.264 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.9 | 117.2 | 166.9 | -66.9 | 0 | 0 | 0 | 0 | 108.8 | I123 A124 N126 | I123-T133 WeakPolarHBondContact CA-O 3.37Å; A124-T133 PolarHBondContact N-O 3.09Å; A124-T133 PolarHBondContact O-N 2.64Å; N126-T133 PolarHBondContact ND2-OG1 2.95Å; N126-T133 WeakPolarHBondContact OD1-CB 3.37Å; N126-T133 PolarHBondContact OD1-OG1 2.83Å |
| 134 | A | 98.7 | Very high | 98.3 | Very high | 23 Ų | 23 | 52.6 Ų | 52.6 | 19% | 0.19 | 29% | 0.292 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -93.3 | 134.2 | 173.3 | 0 | 0 | 0 | 0 | 0 | 110.5 | A139 Q140 Q143 | A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 3.96Å; A134-Q143 HydrophobicContact CB-CB 4.25Å |
| 135 | A | 98.5 | Very high | 98.2 | Very high | 59 Ų | 59 | 56.9 Ų | 56.9 | 49% | 0.488 | 31% | 0.306 | S | S | . | . | S | Bend | trans | -77.5 | -30.8 | -176.5 | 0 | 0 | 0 | 0 | 0 | 113.6 | D121 Y122 | D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.05Å; Y122-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 PolarHBondContact O-N 2.87Å |
| 136 | D | 98.3 | Very high | 98.2 | Very high | 59 Ų | 59 | 58.9 Ų | 58.9 | 32% | 0.316 | 31% | 0.312 | S | S | . | . | S | Bend | trans | -150 | -177.5 | -178.7 | 67.2 | 26.8 | 0 | 0 | 0 | 112.8 | Y84 A138 A139 Q140 | Y84-D136 WeakPolarHBondContact CE1-OD2 3.49Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.77Å; Y84-D136 VanDerWaalsContact OH-OD1 3.09Å; Y84-D136 PolarHBondContact OH-OD2 3.13Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.94Å; D136-A138 WeakPolarHBondContact OD1-CA 3.33Å; D136-A138 WeakPolarHBondContact OD1-CB 3.21Å; D136-A138 PolarHBondContact OD1-N 2.93Å; D136-A139 WeakPolarHBondContact O-CB 3.3Å; D136-A139 PolarHBondContact O-N 3.35Å; D136-A139 PolarHBondContact OD1-N 3.1Å; D136-Q140 WeakPolarHBondContact O-CG 3.41Å; D136-Q140 PolarHBondContact O-N 2.64Å |
| 137 | T | 98.1 | Very high | 98.2 | Very high | 109 Ų | 109 | 61.1 Ų | 61.1 | 67% | 0.669 | 32% | 0.321 | S | S | * | . | H | α-helix | trans | -62.9 | -31.8 | -179.6 | -51.2 | 0 | 0 | 0 | 0 | 113.3 | Q140 | T137-Q140 PolarHBondContact O-N 2.81Å |
| 138 | A | 97.8 | Very high | 98.2 | Very high | 11 Ų | 11 | 58.6 Ų | 58.6 | 9% | 0.091 | 33% | 0.325 | C | S | . | . | H | α-helix | trans | -73.6 | -36.2 | 177 | 0 | 0 | 0 | 0 | 0 | 110.9 | Y84 Y122 D136 Q140 I141 | Y84-A138 HydrophobicContact CD1-CB 4.04Å; Y84-A138 HydrophobicContact CD2-CB 4.29Å; Y84-A138 HydrophobicContact CE1-CB 3.55Å; Y84-A138 HydrophobicContact CE2-CB 3.82Å; Y84-A138 HydrophobicContact CG-CB 4.38Å; Y84-A138 VanDerWaalsContact CZ-CB 3.43Å; Y122-A138 PolarHBondContact OH-O 2.76Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.94Å; D136-A138 WeakPolarHBondContact OD1-CA 3.33Å; D136-A138 WeakPolarHBondContact OD1-CB 3.21Å; D136-A138 PolarHBondContact OD1-N 2.93Å; A138-Q140 VanDerWaalsContact C-N 3.32Å; A138-I141 WeakPolarHBondContact O-CB 3.42Å; A138-I141 PolarHBondContact O-N 3.25Å |
| 139 | A | 98.5 | Very high | 98.3 | Very high | 0 Ų | 0 | 57.5 Ų | 57.5 | 0% | 0 | 33% | 0.327 | C | S | . | . | H | α-helix | trans | -65.1 | -33.4 | 172.2 | 0 | 0 | 0 | 0 | 0 | 113.1 | Y122 A134 D136 I141 T142 Q143 | Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 VanDerWaalsContact CE2-CA 3.43Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.32Å; Y122-A139 WeakPolarHBondContact O-CB 3.49Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 WeakPolarHBondContact O-CB 3.3Å; D136-A139 PolarHBondContact O-N 3.35Å; D136-A139 PolarHBondContact OD1-N 3.1Å; A139-I141 PolarHBondContact O-N 3.18Å; A139-T142 PolarHBondContact O-N 3.39Å; A139-Q143 PolarHBondContact O-N 2.85Å |
| 140 | Q | 98.7 | Very high | 98.3 | Very high | 72 Ų | 72 | 64.2 Ų | 64.2 | 34% | 0.336 | 35% | 0.351 | S | S | . | . | H | α-helix | trans | -60.1 | -26.3 | 174.7 | -72.3 | 176.3 | -2.1 | 0 | 0 | 113 | A134 D136 T137 A138 R144 | A134-Q140 HydrophobicContact CB-CG 3.96Å; D136-Q140 WeakPolarHBondContact O-CG 3.41Å; D136-Q140 PolarHBondContact O-N 2.64Å; T137-Q140 PolarHBondContact O-N 2.81Å; A138-Q140 VanDerWaalsContact C-N 3.32Å; Q140-R144 VanDerWaalsContact O-CG 3.3Å; Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.48Å; Q140-R144 VanDerWaalsContact O-N 3.11Å |
| 141 | I | 98.3 | Very high | 98.3 | Very high | 60 Ų | 60 | 63.6 Ų | 63.6 | 31% | 0.308 | 34% | 0.341 | S | S | . | . | H | α-helix | trans | -64.2 | -45.8 | 174 | -58.6 | 172.1 | 0 | 0 | 0 | 110 | Y83 A138 A139 K145 | Y83-I141 HydrophobicContact CD1-CD1 4.15Å; Y83-I141 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CD2-CG2 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.2Å; Y83-I141 HydrophobicContact CE2-CB 4.29Å; Y83-I141 HydrophobicContact CE2-CG2 3.94Å; Y83-I141 HydrophobicContact CG-CD1 4.07Å; A138-I141 WeakPolarHBondContact O-CB 3.42Å; A138-I141 PolarHBondContact O-N 3.25Å; A139-I141 PolarHBondContact O-N 3.18Å; I141-K145 WeakPolarHBondContact O-CG 2.98Å; I141-K145 PolarHBondContact O-N 2.89Å |
| 142 | T | 98.1 | Very high | 98.3 | Very high | 16 Ų | 16 | 62.1 Ų | 62.1 | 10% | 0.098 | 33% | 0.331 | C | S | . | . | H | α-helix | trans | -68.1 | -44.5 | 177.6 | -65.4 | 0 | 0 | 0 | 0 | 111.1 | Y122 I123 A139 R144 K145 W146 | Y122-T142 HydrophobicContact CE1-CG2 4.29Å; Y122-T142 WeakPolarHBondContact OH-CB 3.48Å; Y122-T142 PolarHBondContact OH-OG1 3.4Å; I123-T142 HydrophobicContact CD1-CG2 4.07Å; A139-T142 PolarHBondContact O-N 3.39Å; T142-R144 PolarHBondContact O-N 3.45Å; T142-K145 WeakPolarHBondContact O-CB 3.35Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.3Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CH2 4.45Å; T142-W146 HydrophobicContact CG2-CZ2 3.96Å; T142-W146 PolarHBondContact O-N 2.97Å |
| 143 | Q | 98.6 | Very high | 98.3 | Very high | 39 Ų | 39 | 66.2 Ų | 66.2 | 18% | 0.182 | 35% | 0.351 | C | S | . | . | H | α-helix | trans | -51 | -53.9 | 176.3 | 174.9 | 175.8 | 22.5 | 0 | 0 | 111.9 | I123 W132 A134 A139 K145 W146 E147 | I123-Q143 HydrophobicContact CD1-CB 3.96Å; W132-Q143 HydrophobicContact CB-CG 4.21Å; W132-Q143 PolarHBondContact O-NE2 3.31Å; A134-Q143 HydrophobicContact CB-CB 4.25Å; A139-Q143 PolarHBondContact O-N 2.85Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.86Å; Q143-W146 PolarHBondContact O-N 3.37Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.34Å; Q143-E147 PolarHBondContact NE2-OE1 3.09Å; Q143-E147 WeakPolarHBondContact O-CB 3.35Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.32Å |
| 144 | R | 98.6 | Very high | 98.2 | Very high | 162 Ų | 162 | 68.1 Ų | 68.1 | 61% | 0.611 | 35% | 0.354 | S | S | * | . | H | α-helix | trans | -60.7 | -36.8 | -178.6 | -69.1 | 171.1 | -169.3 | 156.4 | 7.9 | 112.6 | Q140 T142 A148 | Q140-R144 VanDerWaalsContact O-CG 3.3Å; Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.48Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.45Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.39Å |
| 145 | K | 97.9 | Very high | 98.2 | Very high | 113 Ų | 113 | 68.9 Ų | 68.9 | 49% | 0.491 | 35% | 0.352 | S | S | . | . | H | α-helix | trans | -66.5 | -45.1 | 176.3 | -72.3 | 176.6 | 176.9 | -174.6 | 0 | 111.4 | Y83 I141 T142 Q143 A148 A149 | Y83-K145 PolarHBondContact OH-NZ 3.24Å; I141-K145 WeakPolarHBondContact O-CG 2.98Å; I141-K145 PolarHBondContact O-N 2.89Å; T142-K145 WeakPolarHBondContact O-CB 3.35Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.86Å; K145-A148 PolarHBondContact O-N 3.29Å; K145-A149 WeakPolarHBondContact O-CB 3.26Å; K145-A149 PolarHBondContact O-N 3.11Å |
| 146 | W | 98.2 | Very high | 98.2 | Very high | 55 Ų | 55 | 69.9 Ų | 69.9 | 21% | 0.208 | 34% | 0.344 | C | S | . | . | H | α-helix | trans | -68.9 | -38.1 | -179.2 | -75 | 6.7 | 0 | 0 | 0 | 112.5 | I123 W132 T142 Q143 A149 R150 E151 | I123-W146 HydrophobicContact CD1-CE3 3.98Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CH2 4.18Å; I123-W146 HydrophobicContact CG2-CZ3 3.88Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.3Å; W132-W146 AromaticContact CE2-CE3 3.67Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CE3 3.51Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CH2-CZ3 3.41Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.41Å; W132-W146 HydrophobicContact CZ2-CD2 4.46Å; W132-W146 AromaticContact CZ2-CE3 3.53Å; W132-W146 HydrophobicContact CZ2-CE3 3.53Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CE3 3.63Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; W132-W146 AromaticContact CZ3-CZ3 3.31Å; W132-W146 HydrophobicContact CZ3-CZ3 3.31Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.3Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CH2 4.45Å; T142-W146 HydrophobicContact CG2-CZ2 3.96Å; T142-W146 PolarHBondContact O-N 2.97Å; Q143-W146 PolarHBondContact O-N 3.37Å; Q143-W146 VanDerWaalsContact O-N 3.15Å; W146-A149 CarbonylContact O-C 3.57Å; W146-A149 PolarHBondContact O-N 3.4Å; W146-R150 PolarHBondContact O-N 3.05Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.88Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.85Å; W146-E151 PolarHBondContact O-N 3.44Å |
| 147 | E | 98.3 | Very high | 98.2 | Very high | 90 Ų | 90 | 70.1 Ų | 70.1 | 42% | 0.421 | 35% | 0.354 | S | S | . | . | H | α-helix | trans | -63.5 | -46.6 | 172.5 | -72.8 | 170.3 | 175.8 | 0 | 0 | 111.2 | Q143 A149 R150 | Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.34Å; Q143-E147 PolarHBondContact NE2-OE1 3.09Å; Q143-E147 WeakPolarHBondContact O-CB 3.35Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.32Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.02Å; E147-R150 PolarHBondContact O-N 3Å; E147-R150 VanDerWaalsContact O-N 3.09Å |
| 148 | A | 98.3 | Very high | 98.2 | Very high | 89 Ų | 89 | 67.5 Ų | 67.5 | 74% | 0.736 | 33% | 0.332 | S | S | * | . | H | α-helix | trans | -62.5 | -34.4 | 176.7 | 0 | 0 | 0 | 0 | 0 | 113 | R144 K145 R150 | R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.39Å; K145-A148 PolarHBondContact O-N 3.29Å; A148-R150 VanDerWaalsContact C-N 3.33Å |
| 149 | A | 98.1 | Very high | 98.3 | Very high | 54 Ų | 54 | 67 Ų | 67 | 45% | 0.446 | 33% | 0.328 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -85.5 | -1 | 176.7 | 0 | 0 | 0 | 0 | 0 | 113.9 | K145 W146 E147 E151 | K145-A149 WeakPolarHBondContact O-CB 3.26Å; K145-A149 PolarHBondContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.57Å; W146-A149 PolarHBondContact O-N 3.4Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.02Å; A149-E151 HydrophobicContact CB-CG 4.02Å; A149-E151 PolarHBondContact O-N 2.86Å |
| 150 | R | 97.7 | Very high | 98.3 | Very high | 151 Ų | 151 | 72.1 Ų | 72.1 | 57% | 0.57 | 35% | 0.351 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 53.8 | 37 | -176.9 | -56.2 | 174.5 | 70.7 | -169.8 | 1 | 112.9 | W146 E147 A148 A152 E153 | W146-R150 PolarHBondContact O-N 3.05Å; E147-R150 PolarHBondContact O-N 3Å; E147-R150 VanDerWaalsContact O-N 3.09Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3.4Å; R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.46Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.05Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.26Å; R150-E153 IonicContact NE-OE2 3.14Å; R150-E153 PolarHBondContact NE-OE2 3.04Å; R150-E153 VanDerWaalsContact NE-OE2 3.14Å; R150-E153 IonicContact NH1-OE2 3.92Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 2.81Å; R150-E153 IonicContact NH2-OE2 2.81Å; R150-E153 PolarHBondContact NH2-OE2 3.43Å; R150-E153 WeakPolarHBondContact O-CB 3.29Å; R150-E153 PolarHBondContact O-N 3.36Å; R150-E153 VanDerWaalsContact O-N 3.08Å |
| 151 | E | 98.1 | Very high | 98.2 | Very high | 50 Ų | 50 | 69.7 Ų | 69.7 | 23% | 0.234 | 35% | 0.346 | C | S | . | . | H | α-helix | trans | -57.9 | -34.5 | -178.1 | -71.9 | -73.6 | 171.8 | 0 | 0 | 112.5 | W132 W146 A149 E153 Q154 W155 | W132-E151 HydrophobicContact CZ2-CB 4.34Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.88Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.85Å; W146-E151 PolarHBondContact O-N 3.44Å; A149-E151 HydrophobicContact CB-CG 4.02Å; A149-E151 PolarHBondContact O-N 2.86Å; E151-E153 PolarHBondContact O-N 3.33Å; E151-Q154 PolarHBondContact O-N 3.18Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; E151-W155 PolarHBondContact O-N 3.12Å |
| 152 | A | 98.4 | Very high | 98.2 | Very high | 7 Ų | 7 | 70.4 Ų | 70.4 | 6% | 0.058 | 35% | 0.35 | C | S | . | . | H | α-helix | trans | -58.5 | -31.3 | 178.6 | 0 | 0 | 0 | 0 | 0 | 112.6 | L125 S130 W132 R150 W155 R156 | L125-A152 HydrophobicContact CD1-CB 4.06Å; S130-A152 WeakPolarHBondContact O-CB 3.41Å; W132-A152 HydrophobicContact CZ2-CB 4.44Å; R150-A152 PolarHBondContact O-N 3.4Å; A152-W155 PolarHBondContact O-N 3.14Å; A152-R156 VanDerWaalsContact O-CB 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.4Å; A152-R156 PolarHBondContact O-N 2.92Å |
| 153 | E | 98.1 | Very high | 98.2 | Very high | 93 Ų | 93 | 69.6 Ų | 69.6 | 44% | 0.435 | 35% | 0.345 | S | S | . | . | H | α-helix | trans | -71.8 | -37.2 | 178.8 | -63.9 | 176.5 | -166.1 | 0 | 0 | 112.1 | R150 E151 R156 A157 | R150-E153 HydrophobicContact CB-CG 4.44Å; R150-E153 VanDerWaalsContact CZ-CD 3.46Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.05Å; R150-E153 IonicContact NE-OE1 2.72Å; R150-E153 PolarHBondContact NE-OE1 3.26Å; R150-E153 IonicContact NE-OE2 3.14Å; R150-E153 PolarHBondContact NE-OE2 3.04Å; R150-E153 VanDerWaalsContact NE-OE2 3.14Å; R150-E153 IonicContact NH1-OE2 3.92Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 2.81Å; R150-E153 IonicContact NH2-OE2 2.81Å; R150-E153 PolarHBondContact NH2-OE2 3.43Å; R150-E153 WeakPolarHBondContact O-CB 3.29Å; R150-E153 PolarHBondContact O-N 3.36Å; R150-E153 VanDerWaalsContact O-N 3.08Å; E151-E153 PolarHBondContact O-N 3.33Å; E153-R156 PolarHBondContact O-N 3.36Å; E153-A157 WeakPolarHBondContact O-CB 3.44Å; E153-A157 PolarHBondContact O-N 3.47Å |
| 154 | Q | 97.6 | Very high | 98.2 | Very high | 118 Ų | 118 | 68.1 Ų | 68.1 | 55% | 0.551 | 34% | 0.339 | S | S | * | . | H | α-helix | trans | -65.6 | -43.4 | 174.4 | -59.6 | -178 | 44.1 | 0 | 0 | 110.4 | E151 A157 Y158 | E151-Q154 PolarHBondContact O-N 3.18Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; Q154-A157 PolarHBondContact O-N 3.18Å; Q154-Y158 PolarHBondContact O-N 2.84Å |
| 155 | W | 98.3 | Very high | 98.2 | Very high | 40 Ų | 40 | 66 Ų | 66 | 15% | 0.152 | 34% | 0.336 | C | S | . | . | H | α-helix | trans | -65.2 | -43.1 | 175.9 | -80.7 | 100.7 | 0 | 0 | 0 | 112.4 | Y98 D113 L125 E151 A152 A157 Y158 L159 | Y98-W155 HydrophobicContact CD2-CH2 4.18Å; Y98-W155 AromaticContact CD2-CZ3 3.77Å; Y98-W155 HydrophobicContact CD2-CZ3 3.77Å; Y98-W155 HydrophobicContact CE2-CZ3 4.41Å; Y98-W155 HydrophobicContact CG-CH2 4.18Å; Y98-W155 AromaticContact CG-CZ3 3.99Å; Y98-W155 HydrophobicContact CG-CZ3 3.99Å; D113-W155 HydrophobicContact CB-CE3 4.39Å; D113-W155 VanDerWaalsContact OD2-CD2 3.3Å; D113-W155 VanDerWaalsContact OD2-CE2 3.31Å; L125-W155 HydrophobicContact CD2-CB 4.08Å; E151-W155 PolarHBondContact O-N 3.12Å; A152-W155 PolarHBondContact O-N 3.14Å; W155-A157 PolarHBondContact O-N 2.7Å; W155-Y158 HydrophobicContact CE3-CD1 4.05Å; W155-Y158 AromaticContact CZ3-CD1 3.87Å; W155-Y158 HydrophobicContact CZ3-CD1 3.87Å; W155-Y158 HydrophobicContact CZ3-CE1 4.18Å; W155-Y158 PolarHBondContact O-N 2.82Å; W155-L159 HydrophobicContact CB-CD1 4.44Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.36Å; W155-L159 WeakPolarHBondContact O-CD1 3.42Å; W155-L159 WeakPolarHBondContact O-CG 3.41Å; W155-L159 PolarHBondContact O-N 3.03Å |
| 156 | R | 98.4 | Very high | 98.2 | Very high | 80 Ų | 80 | 62.6 Ų | 62.6 | 30% | 0.302 | 32% | 0.32 | S | S | . | . | H | α-helix | trans | -57.1 | -48.8 | 173.9 | -174.7 | -176.4 | -65 | -172.9 | -11.4 | 111.2 | D128 L129 S130 A152 E153 Y158 L159 E160 | D128-R156 PolarHBondContact O-NH2 3.32Å; L129-R156 VanDerWaalsContact C-NH2 3.35Å; L129-R156 HydrophobicContact CB-CB 4.15Å; L129-R156 HydrophobicContact CB-CG 4.05Å; L129-R156 HydrophobicContact CD1-CG 4.24Å; L129-R156 PolarHBondContact O-NE 2.97Å; L129-R156 PolarHBondContact O-NH2 3.41Å; L129-R156 VanDerWaalsContact O-NH2 3.13Å; S130-R156 PolarHBondContact OG-NH2 2.88Å; A152-R156 VanDerWaalsContact O-CB 3.29Å; A152-R156 WeakPolarHBondContact O-CB 3.4Å; A152-R156 PolarHBondContact O-N 2.92Å; E153-R156 PolarHBondContact O-N 3.36Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.04Å; R156-L159 PolarHBondContact O-N 2.93Å; R156-E160 VanDerWaalsContact CG-CD 3.42Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE1 3.47Å; R156-E160 WeakPolarHBondContact O-CB 3.42Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 2.8Å |
| 157 | A | 98.4 | Very high | 98.2 | Very high | 64 Ų | 64 | 60 Ų | 60 | 53% | 0.529 | 31% | 0.31 | S | S | . | . | H | α-helix | trans | -59.9 | -40.7 | 178.4 | 0 | 0 | 0 | 0 | 0 | 112.6 | E153 Q154 W155 G161 | E153-A157 WeakPolarHBondContact O-CB 3.44Å; E153-A157 PolarHBondContact O-N 3.47Å; Q154-A157 PolarHBondContact O-N 3.18Å; W155-A157 PolarHBondContact O-N 2.7Å; A157-G161 PolarHBondContact O-N 3.23Å; A157-G161 VanDerWaalsContact O-N 3.11Å |
| 158 | Y | 98.4 | Very high | 98.1 | Very high | 54 Ų | 54 | 61.6 Ų | 61.6 | 21% | 0.212 | 31% | 0.312 | C | S | . | . | I | π-helix | trans | -65.1 | -47.5 | 174.1 | 171.4 | -98.7 | 0 | 0 | 0 | 112.2 | Y98 Q154 W155 R156 G161 L162 C163 | Y98-Y158 AromaticContact CD2-CE1 3.96Å; Y98-Y158 HydrophobicContact CD2-CE1 3.96Å; Y98-Y158 AromaticContact CE2-CE1 3.99Å; Y98-Y158 HydrophobicContact CE2-CE1 3.99Å; Q154-Y158 PolarHBondContact O-N 2.84Å; W155-Y158 HydrophobicContact CE3-CD1 4.05Å; W155-Y158 AromaticContact CZ3-CD1 3.87Å; W155-Y158 HydrophobicContact CZ3-CD1 3.87Å; W155-Y158 HydrophobicContact CZ3-CE1 4.18Å; W155-Y158 PolarHBondContact O-N 2.82Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.04Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.26Å; Y158-L162 HydrophobicContact CE2-CB 4.08Å; Y158-L162 PolarHBondContact O-N 2.93Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.34Å; Y158-C163 PolarHBondContact O-N 3.24Å |
| 159 | L | 98.6 | Very high | 98.1 | Very high | 0 Ų | 0 | 63.1 Ų | 63.1 | 0% | 0 | 30% | 0.299 | C | S | . | . | I | π-helix | trans | -70.2 | -39.2 | -173.7 | -69.5 | 168.1 | 0 | 0 | 0 | 112.3 | G99 L125 L129 W155 R156 V164 | G99-L159 WeakPolarHBondContact O-CD2 3.4Å; L125-L159 HydrophobicContact CD2-CD1 3.81Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; W155-L159 HydrophobicContact CB-CD1 4.44Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.36Å; W155-L159 WeakPolarHBondContact O-CD1 3.42Å; W155-L159 WeakPolarHBondContact O-CG 3.41Å; W155-L159 PolarHBondContact O-N 3.03Å; R156-L159 PolarHBondContact O-N 2.93Å; L159-V164 WeakPolarHBondContact O-CG2 3.49Å |
| 160 | E | 98.1 | Very high | 98 | Very high | 107 Ų | 107 | 60.6 Ų | 60.6 | 50% | 0.5 | 28% | 0.278 | S | S | . | . | I | π-helix | trans | -78.3 | -29 | 177.6 | -69.4 | 176.6 | 172.8 | 0 | 0 | 113.1 | L108 L129 R156 | L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.6Å; L129-E160 HydrophobicContact CD1-CG 4.45Å; R156-E160 VanDerWaalsContact CG-CD 3.42Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE1 3.47Å; R156-E160 WeakPolarHBondContact O-CB 3.42Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 2.8Å |
| 161 | G | 98.2 | Very high | 97.9 | Very high | 22 Ų | 22 | 54 Ų | 54 | 23% | 0.227 | 25% | 0.254 | C | S | . | . | I | π-helix | trans | -103.4 | -95.3 | -178.8 | 0 | 0 | 0 | 0 | 0 | 112.7 | A157 Y158 C163 V164 E165 | A157-G161 PolarHBondContact O-N 3.23Å; A157-G161 VanDerWaalsContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.59Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact O-N 3.14Å; G161-V164 PolarHBondContact O-N 3.39Å; G161-E165 WeakPolarHBondContact O-CG 3.45Å; G161-E165 PolarHBondContact O-N 3.31Å |
| 162 | L | 98 | Very high | 97.8 | Very high | 74 Ų | 74 | 57.1 Ų | 57.1 | 39% | 0.387 | 27% | 0.268 | S | S | . | . | I | π-helix | trans | -54.2 | -39 | -168.7 | -70.4 | 176.9 | 0 | 0 | 0 | 113.5 | Y158 E165 W166 | Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.26Å; Y158-L162 HydrophobicContact CE2-CB 4.08Å; Y158-L162 PolarHBondContact O-N 2.93Å; Y158-L162 VanDerWaalsContact O-N 3.17Å; L162-E165 PolarHBondContact O-N 3.25Å; L162-W166 WeakPolarHBondContact O-CB 3.21Å; L162-W166 PolarHBondContact O-N 2.98Å |
| 163 | C | 98.5 | Very high | 97.6 | Very high | 0 Ų | 0 | 58.5 Ų | 58.5 | 0% | 0 | 28% | 0.275 | C | S | . | . | H | α-helix | trans | -61.2 | -47.9 | 179 | -171.3 | 0 | 0 | 0 | 0 | 111.5 | M4 C100 Y158 G161 W166 L167 | M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.43Å; C100-C163 PolarHBondContact N-SG 3.08Å; C100-C163 WeakPolarHBondContact SG-CB 3.42Å; C100-C163 PolarHBondContact SG-O 3.21Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.11Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.34Å; Y158-C163 PolarHBondContact O-N 3.24Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact O-N 3.14Å; C163-W166 PolarHBondContact O-N 3.03Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 2.71Å |
| 164 | V | 98.6 | Very high | 97.3 | Very high | 8 Ų | 8 | 54.1 Ų | 54.1 | 5% | 0.048 | 26% | 0.255 | C | S | . | . | H | α-helix | trans | -65.2 | -42.5 | 178.5 | 174.6 | 0 | 0 | 0 | 0 | 110.9 | V102 G106 L108 L159 G161 L167 R168 | V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 3.98Å; G106-V164 WeakPolarHBondContact O-CG1 3.44Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 4.07Å; L159-V164 WeakPolarHBondContact O-CG2 3.49Å; G161-V164 PolarHBondContact O-N 3.39Å; V164-L167 PolarHBondContact O-N 3.25Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.39Å; V164-R168 PolarHBondContact O-N 3.37Å |
| 165 | E | 98.3 | Very high | 97 | Very high | 118 Ų | 118 | 53.4 Ų | 53.4 | 55% | 0.551 | 25% | 0.25 | S | C | * | . | H | α-helix | trans | -60.4 | -48.5 | 177.7 | -70.5 | 175.9 | -178.8 | 0 | 0 | 111.9 | G161 L162 R168 R169 | G161-E165 WeakPolarHBondContact O-CG 3.45Å; G161-E165 PolarHBondContact O-N 3.31Å; L162-E165 PolarHBondContact O-N 3.25Å; E165-R168 PolarHBondContact O-N 2.93Å; E165-R169 PolarHBondContact O-N 3.08Å |
| 166 | W | 97.9 | Very high | 96.4 | Very high | 41 Ų | 41 | 58.3 Ų | 58.3 | 16% | 0.155 | 28% | 0.275 | C | S | . | . | H | α-helix | trans | -66.1 | -42.3 | 178.3 | -82.4 | 111.4 | 0 | 0 | 0 | 112.4 | M4 Y58 L162 C163 R168 R169 Y170 | M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.31Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CZ2 4.34Å; Y58-W166 AromaticContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CD2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CE3 4.46Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 AromaticContact CE2-CZ3 3.83Å; Y58-W166 HydrophobicContact CE2-CZ3 3.83Å; L162-W166 WeakPolarHBondContact O-CB 3.21Å; L162-W166 PolarHBondContact O-N 2.98Å; C163-W166 PolarHBondContact O-N 3.03Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.87Å; W166-R169 PolarHBondContact O-N 3.19Å; W166-Y170 HydrophobicContact CB-CE2 4.08Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE1 3.45Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE2 4.31Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.36Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.12Å |
| 167 | L | 98.2 | Very high | 95.8 | Very high | 0 Ų | 0 | 59 Ų | 59 | 0% | 0 | 29% | 0.288 | C | S | . | . | H | α-helix | trans | -59.4 | -44.5 | 176.7 | 175.4 | 52.1 | 0 | 0 | 0 | 111.2 | H2 M4 V27 V102 C163 V164 R169 Y170 L171 | H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.46Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.18Å; M4-L167 HydrophobicContact CB-CG 4.31Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.26Å; C163-L167 WeakPolarHBondContact O-CB 3.48Å; C163-L167 PolarHBondContact O-N 2.71Å; V164-L167 PolarHBondContact O-N 3.25Å; L167-R169 PolarHBondContact O-N 3.13Å; L167-Y170 PolarHBondContact O-N 3.07Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.46Å; L167-L171 PolarHBondContact O-N 3.1Å |
| 168 | R | 96.6 | Very high | 95 | Very high | 123 Ų | 123 | 56.5 Ų | 56.5 | 46% | 0.464 | 27% | 0.266 | S | S | . | . | H | α-helix | trans | -60.5 | -43.9 | 175.3 | -72.2 | 171.5 | -179 | -176.4 | 0.5 | 112.3 | G106 V164 E165 W166 L171 E172 | G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 3.18Å; G106-R168 PolarHBondContact O-NH2 3.5Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.39Å; V164-R168 PolarHBondContact O-N 3.37Å; E165-R168 PolarHBondContact O-N 2.93Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.87Å; R168-L171 PolarHBondContact O-N 3.16Å; R168-E172 PolarHBondContact O-N 2.74Å |
| 169 | R | 96.6 | Very high | 94 | Very high | 122 Ų | 122 | 58 Ų | 58 | 46% | 0.46 | 28% | 0.275 | S | S | . | . | H | α-helix | trans | -60.6 | -46.4 | 176.5 | 177.9 | 173.1 | 174.7 | 143.8 | 1.1 | 111.7 | E54 E165 W166 L167 L171 E172 N173 | E54-R169 IonicContact OE1-CZ 3.84Å; E54-R169 IonicContact OE1-NE 3.58Å; E54-R169 PolarHBondContact OE1-NE 3.22Å; E54-R169 IonicContact OE1-NH2 3.6Å; E54-R169 PolarHBondContact OE1-NH2 3.46Å; E54-R169 IonicContact OE2-CZ 2.8Å; E54-R169 IonicContact OE2-NE 3.41Å; E54-R169 IonicContact OE2-NH2 3.68Å; E54-R169 PolarHBondContact OE2-NH2 2.95Å; E165-R169 PolarHBondContact O-N 3.08Å; W166-R169 PolarHBondContact O-N 3.19Å; L167-R169 PolarHBondContact O-N 3.13Å; R169-L171 PolarHBondContact O-N 2.93Å; R169-E172 PolarHBondContact O-N 3.26Å; R169-N173 PolarHBondContact O-N 3.11Å; R169-N173 PolarHBondContact O-OD1 2.87Å |
| 170 | Y | 96.7 | Very high | 92.5 | Very high | 1 Ų | 1 | 67.4 Ų | 67.4 | 0% | 0.004 | 31% | 0.31 | C | S | . | . | H | α-helix | trans | -66.4 | -36.3 | 179.1 | -62 | -27.1 | 0 | 0 | 0 | 112.9 | M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 | M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.56Å; M4-Y170 VanDerWaalsContact SD-CE2 3.56Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.09Å; F32-Y170 HydrophobicContact CE2-CE1 4.48Å; F32-Y170 AromaticContact CE2-CE2 3.56Å; F32-Y170 HydrophobicContact CE2-CE2 3.56Å; F32-Y170 AromaticContact CE2-CZ 3.79Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.62Å; F32-Y170 HydrophobicContact CZ-CE2 3.62Å; W50-Y170 HydrophobicContact CH2-CG 4.21Å; W50-Y170 AromaticContact CZ3-CD1 3.93Å; W50-Y170 HydrophobicContact CZ3-CD1 3.93Å; W50-Y170 AromaticContact CZ3-CG 3.85Å; W50-Y170 HydrophobicContact CZ3-CG 3.85Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.4Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.4Å; Y58-Y170 HydrophobicContact CE2-CE1 4.43Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 2.94Å; W166-Y170 HydrophobicContact CB-CE2 4.08Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE1 3.45Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.45Å; W166-Y170 HydrophobicContact CE3-CE2 4.31Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.36Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.12Å; L167-Y170 PolarHBondContact O-N 3.07Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-N173 PolarHBondContact O-N 3.27Å; Y170-G174 PolarHBondContact O-N 3.15Å |
| 171 | L | 96.1 | Very high | 90.2 | Very high | 12 Ų | 12 | 70 Ų | 70 | 6% | 0.063 | 35% | 0.35 | C | S | . | . | H | α-helix | trans | -64.8 | -36.1 | 173.6 | -72.7 | 167.9 | 0 | 0 | 0 | 112.5 | H2 V27 L167 R168 R169 K175 L178 Q179 | H2-L171 HydrophobicContact CB-CD1 3.61Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.44Å; V27-L171 HydrophobicContact CG1-CD2 4.02Å; V27-L171 HydrophobicContact CG1-CG 4.48Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.99Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.46Å; L167-L171 PolarHBondContact O-N 3.1Å; R168-L171 PolarHBondContact O-N 3.16Å; R169-L171 PolarHBondContact O-N 2.93Å; L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.3Å; L171-K175 PolarHBondContact O-N 3.09Å; L171-L178 HydrophobicContact CD2-CB 4.42Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; L171-Q179 PolarHBondContact O-NE2 2.82Å |
| 172 | E | 94.9 | Very high | 89.8 | Confident | 115 Ų | 115 | 72.4 Ų | 72.4 | 54% | 0.537 | 36% | 0.356 | S | S | . | . | H | α-helix | trans | -71.5 | -45.2 | 174.5 | -170.2 | 59.6 | -151.6 | 0 | 0 | 111 | R168 R169 Y170 G174 K175 | R168-E172 PolarHBondContact O-N 2.74Å; R169-E172 PolarHBondContact O-N 3.26Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.42Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.39Å; E172-K175 IonicContact OE1-NZ 3.87Å; E172-K175 IonicContact OE2-NZ 3.95Å |
| 173 | N | 94.1 | Very high | 89.3 | Confident | 36 Ų | 36 | 72.3 Ų | 72.3 | 19% | 0.193 | 35% | 0.354 | C | S | . | . | H | α-helix | trans | -57.1 | -44.3 | 175.9 | -67.1 | -3.7 | 0 | 0 | 0 | 111.7 | W50 Q53 E54 R169 Y170 | W50-N173 HydrophobicContact CE3-CB 4.14Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.28Å; Q53-N173 PolarHBondContact NE2-OD1 3.06Å; E54-N173 PolarHBondContact OE1-ND2 3.38Å; R169-N173 PolarHBondContact O-N 3.11Å; R169-N173 PolarHBondContact O-OD1 2.87Å; Y170-N173 PolarHBondContact O-N 3.27Å |
| 174 | G | 92.9 | Very high | 88.8 | Confident | 2 Ų | 2 | 76.3 Ų | 76.3 | 2% | 0.021 | 37% | 0.374 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -96.1 | 12.8 | -176.3 | 0 | 0 | 0 | 0 | 0 | 114.7 | Y170 E172 E176 T177 L178 | Y170-G174 PolarHBondContact O-N 3.15Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.42Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.35Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 CarbonylContact O-C 3.49Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 2.81Å; G174-T177 PolarHBondContact O-OG1 3.14Å; G174-L178 PolarHBondContact O-N 2.68Å |
| 175 | K | 90.8 | Very high | 88.2 | Confident | 102 Ų | 102 | 80.4 Ų | 80.4 | 44% | 0.443 | 39% | 0.393 | S | S | . | . | H | α-helix | trans | -48.5 | -44 | -169.1 | -175.4 | 174.2 | -170.2 | 167 | 0 | 114.3 | L171 E172 T177 Q179 | L171-K175 VanDerWaalsContact O-CA 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.3Å; L171-K175 PolarHBondContact O-N 3.09Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.39Å; E172-K175 IonicContact OE1-NZ 3.87Å; E172-K175 IonicContact OE2-NZ 3.95Å; K175-T177 PolarHBondContact O-N 2.99Å; K175-Q179 WeakPolarHBondContact O-CB 3.47Å; K175-Q179 PolarHBondContact O-N 2.72Å |
| 176 | E | 86 | Confident | 87.6 | Confident | 143 Ų | 143 | 78 Ų | 78 | 67% | 0.668 | 38% | 0.383 | S | S | * | . | H | α-helix | trans | -68.2 | -19.2 | -179.7 | -62.3 | -168.2 | 168.9 | 0 | 0 | 114 | G174 R180 | G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.35Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.41Å; E176-R180 VanDerWaalsContact O-CZ 3.29Å; E176-R180 PolarHBondContact O-NE 2.97Å |
| 177 | T | 85.2 | Confident | 86.9 | Confident | 94 Ų | 94 | 80.5 Ų | 80.5 | 58% | 0.577 | 40% | 0.399 | S | S | * | . | H | α-helix | trans | -110 | -38.1 | -176.7 | 55.9 | 0 | 0 | 0 | 0 | 113 | G174 K175 | G174-T177 CarbonylContact O-C 3.49Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 2.81Å; G174-T177 PolarHBondContact O-OG1 3.14Å; K175-T177 PolarHBondContact O-N 2.99Å |
| 178 | L | 83.3 | Confident | 86.1 | Confident | 13 Ų | 13 | 86.2 Ų | 86.2 | 7% | 0.068 | 43% | 0.427 | C | S | . | . | H | α-helix | trans | -87.6 | -27.2 | -172.9 | -62.8 | 173.2 | 0 | 0 | 0 | 113.1 | V27 T30 W50 L171 G174 | V27-L178 HydrophobicContact CB-CD1 4.46Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; T30-L178 HydrophobicContact CG2-CD2 4.26Å; W50-L178 HydrophobicContact CD2-CD1 4.5Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.42Å; L171-L178 HydrophobicContact CD2-CB 4.42Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; G174-L178 PolarHBondContact O-N 2.68Å |
| 179 | Q | 76.8 | Confident | 85.3 | Confident | 86 Ų | 86 | 83.4 Ų | 83.4 | 40% | 0.402 | 42% | 0.424 | S | S | . | . | S | Bend | trans | -104.7 | 11.9 | -175.2 | -58.7 | -179.7 | 6.5 | 0 | 0 | 113.5 | L171 K175 | L171-Q179 PolarHBondContact O-NE2 2.82Å; K175-Q179 WeakPolarHBondContact O-CB 3.47Å; K175-Q179 PolarHBondContact O-N 2.72Å |
| 180 | R | 66.3 | Low | 84.4 | Confident | 196 Ų | 196 | 80.2 Ų | 80.2 | 74% | 0.74 | 42% | 0.421 | S | S | * | . | trans | -90.2 | 0.6 | 175.6 | -74.2 | -168.9 | -175.8 | 164.1 | 9.7 | 113.8 | E176 | E176-R180 WeakPolarHBondContact O-CD 3.33Å; E176-R180 VanDerWaalsContact O-CG 3.28Å; E176-R180 WeakPolarHBondContact O-CG 3.41Å; E176-R180 VanDerWaalsContact O-CZ 3.29Å; E176-R180 PolarHBondContact O-NE 2.97Å | ||
| 181 | A | 49.6 | Very low | 83.3 | Confident | 162 Ų | 162 | 87.4 Ų | 87.4 | 100% | 1.339 | 46% | 0.459 | S | S | * | . | trans | -92 | 0 | 178.3 | 0 | 0 | 0 | 0 | 0 | 111.8 |
Retrieved 181 of 181 residues in 90.9 ms
(Link to these results)