| Site | Residue | pLDDT | pLDDT confidence | pLDDT10 | pLDDT10 confidence | SASA | SASA [Ų] | SASA10 | SASA10 [Ų] | RSA | RSA unformatted | RSA10 | RSA10 unformatted | Surface | Surface10 (not used) | Disorder (not used) | Disorder | Sec. str. | Secondary structure | Isomer | Phi (φ) | Psi (ψ) | Omega (ω) | Chi 1 (χ1) | Chi 2 (χ2) | Chi 3 (χ3) | Chi 4 (χ4) | Chi 5 (χ5) | Tau (τ) | Contacts (colored by PAE) | Contact details |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | S | 94.8 | Very high | 98.3 | Very high | 99 Ų | 99 | 38.3 Ų | 38.3 | 69% | 0.692 | 21% | 0.211 | S | C | * | . | 0 | 162.6 | 0 | 40.2 | 0 | 0 | 0 | 0 | 107.4 | V102 | S1-V102 WeakPolarHBondContact CA-O 3.3Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.22Å | |||
| 2 | H | 98.1 | Very high | 98.3 | Very high | 41 Ų | 41 | 36.3 Ų | 36.3 | 19% | 0.19 | 20% | 0.202 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -137.9 | 159.3 | -179.2 | -64.7 | -76.3 | 0 | 0 | 0 | 111 | D28 D101 V102 L167 L171 | H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.24Å; H2-D28 IonicContact CE1-OD2 3.32Å; H2-D28 IonicContact CG-OD2 3.54Å; H2-D28 IonicContact ND1-OD1 3.45Å; H2-D28 IonicContact ND1-OD2 3.94Å; H2-D28 PolarHBondContact ND1-OD2 3Å; H2-D101 WeakPolarHBondContact O-CA 3.49Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.13Å; H2-V102 PolarHBondContact O-N 2.81Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.43Å; H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.31Å |
| 3 | S | 98.6 | Very high | 98.2 | Very high | 23 Ų | 23 | 39.3 Ų | 39.3 | 16% | 0.161 | 21% | 0.208 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -134.5 | 149.1 | 177.2 | 65.7 | 0 | 0 | 0 | 0 | 111.4 | V27 D28 C100 D101 | S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.28Å; S3-D28 PolarHBondContact N-OD1 2.94Å; S3-D28 PolarHBondContact O-N 2.84Å; S3-D28 PolarHBondContact OG-OD1 3.26Å; S3-C100 WeakPolarHBondContact CA-O 3.31Å; S3-D101 WeakPolarHBondContact CB-OD1 3.15Å |
| 4 | M | 98.8 | Very high | 98 | Very high | 3 Ų | 3 | 40.5 Ų | 40.5 | 2% | 0.015 | 22% | 0.219 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -121.5 | 127 | 165.2 | -175 | 169.4 | 63.6 | 0 | 0 | 108.3 | Y6 Y26 V27 F32 G99 C100 C163 L167 Y170 | M4-Y6 HydrophobicContact CE-CE2 4.23Å; M4-Y6 HydrophobicContact CG-CE2 4.22Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.19Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.21Å; M4-C100 PolarHBondContact N-O 2.78Å; M4-C100 PolarHBondContact O-N 3.19Å; M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.17Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.42Å; M4-L167 HydrophobicContact SD-CB 4.5Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å |
| 5 | R | 98.8 | Very high | 97.7 | Very high | 48 Ų | 48 | 43.9 Ų | 43.9 | 18% | 0.181 | 27% | 0.267 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.7 | 135.7 | -177.3 | -58 | -63.5 | 178.8 | 76.8 | 4.9 | 110.7 | F7 G25 Y26 F98 D101 Y112 | R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.86Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; R5-Y26 PolarHBondContact N-O 3.28Å; R5-Y26 PolarHBondContact O-N 2.87Å; R5-F98 WeakPolarHBondContact CA-O 3.1Å; R5-D101 IonicContact CZ-OD1 3.01Å; R5-D101 IonicContact NE-OD1 2.7Å; R5-D101 PolarHBondContact NE-OD1 3.27Å; R5-D101 IonicContact NH2-OD1 3.64Å; R5-D101 PolarHBondContact NH2-OD1 3.17Å; R5-D101 IonicContact NH2-OD2 2.96Å; R5-D101 PolarHBondContact NH2-OD2 3.13Å; R5-Y112 PolarHBondContact NH2-OH 2.81Å |
| 6 | Y | 98.8 | Very high | 97.6 | Very high | 21 Ų | 21 | 54.2 Ų | 54.2 | 8% | 0.082 | 30% | 0.3 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -110.4 | 136.8 | 167 | -70.2 | -87.6 | 0 | 0 | 0 | 109.1 | M4 V24 F32 V33 M97 F98 | M4-Y6 HydrophobicContact CE-CE2 4.23Å; M4-Y6 HydrophobicContact CG-CE2 4.22Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; Y6-V24 WeakPolarHBondContact CA-O 3.41Å; Y6-F32 HydrophobicContact CE1-CZ 4Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.48Å; Y6-V33 HydrophobicContact CE1-CG2 4Å; Y6-M97 WeakPolarHBondContact O-CA 3.47Å; Y6-F98 HydrophobicContact CD2-CD2 4.45Å; Y6-F98 HydrophobicContact CD2-CE1 4.42Å; Y6-F98 AromaticContact CD2-CE2 3.71Å; Y6-F98 HydrophobicContact CD2-CE2 3.71Å; Y6-F98 AromaticContact CD2-CZ 3.7Å; Y6-F98 HydrophobicContact CD2-CZ 3.7Å; Y6-F98 HydrophobicContact CE2-CE2 4.47Å; Y6-F98 HydrophobicContact CG-CE1 4.1Å; Y6-F98 HydrophobicContact CG-CE2 4.2Å; Y6-F98 AromaticContact CG-CZ 3.71Å; Y6-F98 HydrophobicContact CG-CZ 3.71Å; Y6-F98 PolarHBondContact N-O 3.5Å; Y6-F98 PolarHBondContact O-N 2.86Å; Y6-F98 VanDerWaalsContact O-N 3.11Å |
| 7 | F | 98.9 | Very high | 97.3 | Very high | 84 Ų | 84 | 54.2 Ų | 54.2 | 37% | 0.368 | 32% | 0.315 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -121.2 | 131.2 | 175 | -56.4 | -94.6 | 0 | 0 | 0 | 108 | R5 A23 V24 Y26 M96 M97 | R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.86Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; F7-A23 CarbonylContact O-C 3.57Å; F7-A23 VanDerWaalsContact O-CA 3.25Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.37Å; F7-V24 PolarHBondContact O-N 2.88Å; F7-Y26 HydrophobicContact CD2-CD2 4.1Å; F7-Y26 HydrophobicContact CE2-CD2 4.09Å; F7-M96 WeakPolarHBondContact CA-O 3.39Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.15Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.07Å |
| 8 | S | 98.6 | Very high | 97.2 | Very high | 5 Ų | 5 | 56.3 Ų | 56.3 | 4% | 0.035 | 32% | 0.322 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -124.6 | 149.7 | 169 | 61.9 | 0 | 0 | 0 | 0 | 111.5 | I22 H69 Q95 M96 | S8-I22 CarbonylContact C-O 3.59Å; S8-I22 VanDerWaalsContact CA-O 3.24Å; S8-I22 WeakPolarHBondContact CA-O 3.44Å; S8-H69 PolarHBondContact OG-NE2 3.26Å; S8-Q95 WeakPolarHBondContact O-CA 3.34Å; S8-M96 PolarHBondContact N-O 2.8Å; S8-M96 PolarHBondContact O-N 2.93Å |
| 9 | T | 98.9 | Very high | 97.3 | Very high | 45 Ų | 45 | 54.5 Ų | 54.5 | 28% | 0.276 | 31% | 0.312 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.7 | 123 | 178.5 | -60.1 | 0 | 0 | 0 | 0 | 109.1 | V11 F21 I22 T93 L94 Q95 | T9-V11 HydrophobicContact CG2-CG2 3.91Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; T9-I22 PolarHBondContact N-O 2.98Å; T9-I22 PolarHBondContact O-N 3.35Å; T9-T93 HydrophobicContact CG2-CG2 3.98Å; T9-L94 WeakPolarHBondContact CA-O 3.11Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å |
| 10 | S | 98.8 | Very high | 97.3 | Very high | 1 Ų | 1 | 56.3 Ų | 56.3 | 1% | 0.007 | 31% | 0.314 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.4 | 117.5 | 178.6 | -69.6 | 0 | 0 | 0 | 0 | 109.5 | R20 F21 D73 T93 L94 | S10-R20 CarbonylContact C-O 3.55Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.47Å; S10-F21 WeakPolarHBondContact OG-CD2 3.26Å; S10-D73 WeakPolarHBondContact OG-CB 3.43Å; S10-D73 PolarHBondContact OG-OD2 3.33Å; S10-T93 CarbonylContact O-C 3.53Å; S10-T93 WeakPolarHBondContact O-CA 3.29Å; S10-L94 PolarHBondContact N-O 2.99Å; S10-L94 PolarHBondContact O-N 3.22Å |
| 11 | V | 98.6 | Very high | 97.4 | Very high | 51 Ų | 51 | 53.6 Ų | 53.6 | 31% | 0.309 | 30% | 0.299 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -116.9 | 113.3 | -177.2 | -174 | 0 | 0 | 0 | 0 | 109.4 | T9 P19 R20 H92 T93 | T9-V11 HydrophobicContact CG2-CG2 3.91Å; V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.49Å; V11-R20 PolarHBondContact N-O 2.72Å; V11-R20 PolarHBondContact O-N 3.37Å; V11-H92 WeakPolarHBondContact CA-O 3.22Å; V11-T93 HydrophobicContact CG2-CG2 4.25Å |
| 12 | S | 98.3 | Very high | 97.6 | Very high | 15 Ų | 15 | 51.4 Ų | 51.4 | 11% | 0.105 | 28% | 0.279 | C | S | . | . | trans | -68.3 | 145.8 | 173.2 | 72.8 | 0 | 0 | 0 | 0 | 110.5 | S91 H92 | S12-S91 PolarHBondContact O-OG 3.38Å; S12-H92 PolarHBondContact N-O 2.94Å; S12-H92 PolarHBondContact OG-N 3.29Å; S12-H92 PolarHBondContact OG-O 2.83Å | ||
| 13 | R | 96.9 | Very high | 97.6 | Very high | 75 Ų | 75 | 50 Ų | 50 | 28% | 0.283 | 27% | 0.274 | S | S | . | . | trans | -141.2 | 71.6 | -178.7 | 51.5 | 175.3 | 175 | -164 | -7.7 | 110.9 | G15 R16 E18 D38 | R13-G15 PolarHBondContact O-N 2.94Å; R13-R16 HydrophobicContact CB-CB 4.16Å; R13-R16 WeakPolarHBondContact CD-O 3.47Å; R13-R16 HydrophobicContact CG-CB 4.2Å; R13-R16 PolarHBondContact NE-O 2.72Å; R13-R16 WeakPolarHBondContact O-CA 3.32Å; R13-R16 PolarHBondContact O-N 3.05Å; R13-E18 PolarHBondContact NE-O 2.89Å; R13-E18 PolarHBondContact NH2-O 3.29Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; R13-D38 IonicContact CZ-OD1 3.96Å; R13-D38 IonicContact CZ-OD2 3.34Å; R13-D38 IonicContact NH1-OD1 3.65Å; R13-D38 IonicContact NH1-OD2 2.64Å; R13-D38 PolarHBondContact NH1-OD2 3.35Å; R13-D38 IonicContact NH2-OD1 3.28Å; R13-D38 PolarHBondContact NH2-OD1 2.94Å; R13-D38 IonicContact NH2-OD2 3.74Å; R13-D38 PolarHBondContact NH2-OD2 2.82Å | ||
| 14 | P | 94.8 | Very high | 97.6 | Very high | 56 Ų | 56 | 50.2 Ų | 50.2 | 36% | 0.364 | 28% | 0.275 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -49.8 | 132.1 | -176.2 | -26.8 | 35.1 | 0 | 0 | 0 | 112.4 | R16 E88 G90 | P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.09Å; P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.34Å; P14-E88 WeakPolarHBondContact CG-O 3.21Å; P14-G90 WeakPolarHBondContact CG-O 3.32Å |
| 15 | G | 94.3 | Very high | 97.6 | Very high | 91 Ų | 91 | 50.1 Ų | 50.1 | 94% | 0.938 | 27% | 0.274 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 76.2 | 1.1 | -176.6 | 0 | 0 | 0 | 0 | 0 | 115.8 | R13 | R13-G15 PolarHBondContact O-N 2.94Š|
| 16 | R | 95.3 | Very high | 97.6 | Very high | 209 Ų | 209 | 51.2 Ų | 51.2 | 79% | 0.789 | 28% | 0.278 | S | S | * | . | S | Bend | trans | -125.9 | 25.7 | 179.1 | -59.2 | -174.7 | -179.8 | -179.9 | 0.7 | 113.4 | R13 P14 | R13-R16 HydrophobicContact CB-CB 4.16Å; R13-R16 WeakPolarHBondContact CD-O 3.47Å; R13-R16 HydrophobicContact CG-CB 4.2Å; R13-R16 PolarHBondContact NE-O 2.72Å; R13-R16 WeakPolarHBondContact O-CA 3.32Å; R13-R16 PolarHBondContact O-N 3.05Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 3.09Å |
| 17 | G | 93.8 | Very high | 97.6 | Very high | 55 Ų | 55 | 50.2 Ų | 50.2 | 57% | 0.567 | 28% | 0.275 | S | S | * | . | S | Bend | trans | 94.7 | -163.3 | -179.9 | 0 | 0 | 0 | 0 | 0 | 113.5 | ||
| 18 | E | 95.6 | Very high | 97.6 | Very high | 92 Ų | 92 | 47.8 Ų | 47.8 | 43% | 0.43 | 27% | 0.265 | S | S | . | . | S | Bend | trans | -73.1 | 158.5 | -178 | -64.6 | -54.3 | 159.4 | 0 | 0 | 112.8 | R13 R20 R74 R78 | R13-E18 PolarHBondContact NE-O 2.89Å; R13-E18 PolarHBondContact NH2-O 3.29Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; E18-R20 PolarHBondContact O-N 3.25Å; E18-R74 VanDerWaalsContact CD-NE 3.26Å; E18-R74 IonicContact OE1-CZ 2.91Å; E18-R74 IonicContact OE1-NE 3.22Å; E18-R74 IonicContact OE1-NH2 2.97Å; E18-R74 PolarHBondContact OE1-NH2 3.13Å; E18-R74 IonicContact OE2-CZ 3.05Å; E18-R74 IonicContact OE2-NE 2.89Å; E18-R74 PolarHBondContact OE2-NE 3.29Å; E18-R74 IonicContact OE2-NH2 2.67Å; E18-R74 PolarHBondContact OE2-NH2 2.89Å; E18-R74 VanDerWaalsContact OE2-NH2 3.08Å; E18-R78 IonicContact OE2-NH2 3.77Å |
| 19 | P | 97.8 | Very high | 97.5 | Very high | 22 Ų | 22 | 50.6 Ų | 50.6 | 14% | 0.143 | 28% | 0.28 | C | S | . | . | P | Polyproline II helix | trans | -50.9 | 131.8 | 174.3 | -25.9 | 34.4 | 0 | 0 | 0 | 111.4 | V11 R74 L77 | V11-P19 CarbonylContact O-C 3.53Å; V11-P19 WeakPolarHBondContact O-CA 3.49Å; P19-R74 HydrophobicContact CG-CG 4.23Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.74Å |
| 20 | R | 98.4 | Very high | 97.5 | Very high | 89 Ų | 89 | 49.8 Ų | 49.8 | 34% | 0.336 | 28% | 0.275 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -75.8 | 128.9 | 173.1 | -176.5 | -178.7 | -176.6 | -177.4 | -0.3 | 108.2 | S10 V11 E18 I22 D36 D38 | S10-R20 CarbonylContact C-O 3.55Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.47Å; V11-R20 PolarHBondContact N-O 2.72Å; V11-R20 PolarHBondContact O-N 3.37Å; E18-R20 PolarHBondContact O-N 3.25Å; R20-I22 HydrophobicContact CG-CG1 4.36Å; R20-D36 IonicContact CZ-OD1 2.67Å; R20-D36 IonicContact CZ-OD2 3.66Å; R20-D36 IonicContact NE-OD1 3.49Å; R20-D36 PolarHBondContact NE-OD1 2.67Å; R20-D36 IonicContact NE-OD2 3.67Å; R20-D36 IonicContact NH2-OD1 3.13Å; R20-D36 PolarHBondContact NH2-OD1 2.98Å; R20-D36 IonicContact NH2-OD2 3.81Å; R20-D36 PolarHBondContact NH2-OD2 3.45Å; R20-D38 VanDerWaalsContact CD-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 2.93Å; R20-D38 HydrophobicContact CG-CB 4.46Å; R20-D38 IonicContact NE-OD2 3.67Å |
| 21 | F | 98.8 | Very high | 97.5 | Very high | 1 Ų | 1 | 52.4 Ų | 52.4 | 0% | 0.004 | 29% | 0.287 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -112.1 | 126 | 177.7 | 178 | -79.2 | 0 | 0 | 0 | 109.4 | T9 S10 A23 F35 S37 V66 H69 S70 D73 | T9-F21 WeakPolarHBondContact O-CA 3.45Å; S10-F21 WeakPolarHBondContact OG-CD2 3.26Å; F21-A23 HydrophobicContact CE1-CB 3.55Å; F21-A23 HydrophobicContact CZ-CB 3.83Å; F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.4Å; F21-S37 PolarHBondContact N-OG 2.82Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 3.36Å; F21-V66 HydrophobicContact CD1-CG2 4.38Å; F21-V66 HydrophobicContact CE1-CG2 3.45Å; F21-V66 VanDerWaalsContact CE1-CG2 3.45Å; F21-V66 HydrophobicContact CZ-CG2 4.07Å; F21-H69 AromaticContact CE2-CD2 3.38Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.49Å; F21-H69 AromaticContact CE2-NE2 3.81Å; F21-H69 AromaticContact CZ-CD2 3.47Å; F21-H69 VanDerWaalsContact CZ-CD2 3.47Å; F21-H69 WeakPolarHBondContact CZ-CD2 3.39Å; F21-S70 VanDerWaalsContact CB-OG 3.3Å; F21-S70 WeakPolarHBondContact CB-OG 3.34Å; F21-D73 HydrophobicContact CD2-CB 4.31Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.27Å |
| 22 | I | 98.8 | Very high | 97.5 | Very high | 52 Ų | 52 | 50 Ų | 50 | 27% | 0.267 | 27% | 0.272 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.6 | 134.3 | 173.5 | -60.7 | 169.3 | 0 | 0 | 0 | 107.7 | S8 T9 R20 F35 | S8-I22 CarbonylContact C-O 3.59Å; S8-I22 VanDerWaalsContact CA-O 3.24Å; S8-I22 WeakPolarHBondContact CA-O 3.44Å; T9-I22 PolarHBondContact N-O 2.98Å; T9-I22 PolarHBondContact O-N 3.35Å; R20-I22 HydrophobicContact CG-CG1 4.36Å; I22-F35 WeakPolarHBondContact CA-O 3.44Å |
| 23 | A | 98.8 | Very high | 97.5 | Very high | 11 Ų | 11 | 49.3 Ų | 49.3 | 9% | 0.091 | 27% | 0.268 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.6 | 145.1 | 168.5 | 0 | 0 | 0 | 0 | 0 | 111.1 | F7 F21 R34 F35 V66 | F7-A23 CarbonylContact O-C 3.57Å; F7-A23 VanDerWaalsContact O-CA 3.25Å; F7-A23 WeakPolarHBondContact O-CA 3.35Å; F21-A23 HydrophobicContact CE1-CB 3.55Å; F21-A23 HydrophobicContact CZ-CB 3.83Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; A23-F35 HydrophobicContact CB-CB 4.46Å; A23-F35 PolarHBondContact N-O 3.42Å; A23-F35 PolarHBondContact O-N 2.95Å; A23-V66 HydrophobicContact CB-CG2 3.86Å |
| 24 | V | 98.9 | Very high | 97.6 | Very high | 29 Ų | 29 | 49.7 Ų | 49.7 | 18% | 0.176 | 27% | 0.269 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -138.1 | 144.6 | 175.6 | -63.4 | 0 | 0 | 0 | 0 | 109.8 | Y6 F7 Y26 Q31 V33 R34 | Y6-V24 WeakPolarHBondContact CA-O 3.41Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.37Å; F7-V24 PolarHBondContact O-N 2.88Å; V24-Y26 HydrophobicContact CB-CE2 4.14Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.25Å; V24-V33 WeakPolarHBondContact CA-O 3.19Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.21Å |
| 25 | G | 98.8 | Very high | 97.8 | Very high | 0 Ų | 0 | 47.1 Ų | 47.1 | 0% | 0 | 25% | 0.252 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.4 | 139.3 | 175.8 | 0 | 0 | 0 | 0 | 0 | 110.7 | R5 Q31 F32 V33 | R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CA 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 2.62Å; G25-V33 PolarHBondContact N-O 2.89Å; G25-V33 VanDerWaalsContact N-O 3.12Å |
| 26 | Y | 98.8 | Very high | 98 | Very high | 71 Ų | 71 | 43.4 Ų | 43.4 | 28% | 0.278 | 21% | 0.211 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -126 | 141.2 | 177.9 | -78 | -101.4 | 0 | 0 | 0 | 110.8 | M4 R5 F7 V24 T30 Q31 | M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.19Å; R5-Y26 PolarHBondContact N-O 3.28Å; R5-Y26 PolarHBondContact O-N 2.87Å; F7-Y26 HydrophobicContact CD2-CD2 4.1Å; F7-Y26 HydrophobicContact CE2-CD2 4.09Å; V24-Y26 HydrophobicContact CB-CE2 4.14Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.13Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.92Å |
| 27 | V | 98.7 | Very high | 98.1 | Very high | 0 Ų | 0 | 34.2 Ų | 34.2 | 0% | 0 | 18% | 0.179 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -109.7 | 118.1 | 156.1 | 177 | 0 | 0 | 0 | 0 | 106.2 | S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178 | S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.28Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; V27-D29 PolarHBondContact O-N 2.86Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.38Å; V27-T30 PolarHBondContact O-N 3Å; V27-F32 HydrophobicContact CG2-CD1 4.07Å; V27-F32 HydrophobicContact CG2-CE1 4.1Å; V27-W50 HydrophobicContact CB-CH2 4.48Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CB-CD1 4.47Å; V27-L167 HydrophobicContact CG1-CD1 3.56Å; V27-L167 HydrophobicContact CG2-CD1 4.18Å; V27-Y170 HydrophobicContact CG2-CD2 4.11Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.01Å; V27-L178 HydrophobicContact CG1-CG 4.46Å |
| 28 | D | 97.9 | Very high | 98.3 | Very high | 33 Ų | 33 | 35.1 Ų | 35.1 | 18% | 0.176 | 17% | 0.171 | C | C | . | . | T | Hydrogen-bonded Turn | trans | 48.1 | -123.1 | -166.8 | -53.2 | -41.2 | 0 | 0 | 0 | 111 | H2 S3 T30 | H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.24Å; H2-D28 IonicContact CE1-OD2 3.32Å; H2-D28 IonicContact CG-OD2 3.54Å; H2-D28 IonicContact ND1-OD1 3.45Å; H2-D28 IonicContact ND1-OD2 3.94Å; H2-D28 PolarHBondContact ND1-OD2 3Å; S3-D28 PolarHBondContact N-OD1 2.94Å; S3-D28 PolarHBondContact O-N 2.84Å; S3-D28 PolarHBondContact OG-OD1 3.26Å; D28-T30 VanDerWaalsContact C-N 3.34Å |
| 29 | D | 97.8 | Very high | 98.4 | Very high | 64 Ų | 64 | 32.3 Ų | 32.3 | 34% | 0.342 | 16% | 0.163 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -93 | 10 | 179.6 | -65.1 | -50.2 | 0 | 0 | 0 | 113.4 | V27 Y208 P209 A210 F240 | V27-D29 PolarHBondContact O-N 2.86Å; D29-Y208 HydrophobicContact CB-CE2 3.82Å; D29-P209 WeakPolarHBondContact OD2-CB 3.3Å; D29-A210 WeakPolarHBondContact OD2-CB 2.99Å; D29-A210 PolarHBondContact OD2-N 2.93Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.77Å |
| 30 | T | 98.1 | Very high | 98.3 | Very high | 28 Ų | 28 | 36.8 Ų | 36.8 | 17% | 0.172 | 20% | 0.202 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -106.6 | 113.3 | -177.4 | -60.7 | 0 | 0 | 0 | 0 | 111.7 | Y26 V27 D28 F32 A48 L178 Y208 | Y26-T30 WeakPolarHBondContact CA-O 3.13Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.38Å; V27-T30 PolarHBondContact O-N 3Å; D28-T30 VanDerWaalsContact C-N 3.34Å; T30-F32 PolarHBondContact O-N 3.32Å; T30-A48 HydrophobicContact CG2-CB 4.5Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; T30-Y208 PolarHBondContact OG1-OH 2.95Å |
| 31 | Q | 98.4 | Very high | 97.9 | Very high | 56 Ų | 56 | 35.7 Ų | 35.7 | 26% | 0.262 | 21% | 0.208 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -68.7 | 131.1 | 172.4 | -168.4 | -178.7 | 2.3 | 0 | 0 | 110.4 | V24 G25 Y26 V33 R47 | V24-Q31 VanDerWaalsContact CG1-NE2 3.25Å; G25-Q31 WeakPolarHBondContact O-CA 3.41Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.08Å; Y26-Q31 HydrophobicContact CE2-CG 3.92Å; Q31-V33 PolarHBondContact NE2-O 2.03Å; Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.41Å |
| 32 | F | 98.6 | Very high | 97.7 | Very high | 0 Ų | 0 | 39.7 Ų | 39.7 | 0% | 0 | 23% | 0.227 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -121.7 | -22 | -179.5 | 75.2 | -84.2 | 0 | 0 | 0 | 114.8 | M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170 | M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; Y6-F32 HydrophobicContact CE1-CZ 4Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.48Å; G25-F32 WeakPolarHBondContact O-CD1 3.25Å; G25-F32 PolarHBondContact O-N 2.62Å; V27-F32 HydrophobicContact CG2-CD1 4.07Å; V27-F32 HydrophobicContact CG2-CE1 4.1Å; T30-F32 PolarHBondContact O-N 3.32Å; F32-R47 PolarHBondContact O-N 3.03Å; F32-A48 HydrophobicContact CB-CB 4.06Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 AromaticContact CD1-CH2 3.98Å; F32-W50 HydrophobicContact CD1-CH2 3.98Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.03Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 4Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.32Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.3Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CD2 4.41Å; F32-Y170 AromaticContact CZ-CE2 3.99Å; F32-Y170 HydrophobicContact CZ-CE2 3.99Å |
| 33 | V | 98.6 | Very high | 97.7 | Very high | 2 Ų | 2 | 44.2 Ų | 44.2 | 1% | 0.012 | 24% | 0.24 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -140.4 | 156.7 | 175.6 | -72.1 | 0 | 0 | 0 | 0 | 113 | Y6 V24 G25 Q31 M44 E45 I51 W59 | Y6-V33 HydrophobicContact CE1-CG2 4Å; V24-V33 WeakPolarHBondContact CA-O 3.19Å; G25-V33 PolarHBondContact N-O 2.89Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.03Å; V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.14Å; V33-M44 HydrophobicContact CG1-SD 4.45Å; V33-M44 HydrophobicContact CG2-SD 4.09Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.22Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å |
| 34 | R | 98.6 | Very high | 97.7 | Very high | 82 Ų | 82 | 44.4 Ų | 44.4 | 31% | 0.309 | 24% | 0.24 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -145.2 | 144.4 | 171.8 | 178.2 | 176.2 | 170.4 | -179.6 | -3.8 | 111.4 | A23 V24 D36 M44 E45 R47 | A23-R34 CarbonylContact O-C 3.57Å; A23-R34 WeakPolarHBondContact O-CA 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.21Å; R34-D36 IonicContact NH2-OD2 2.71Å; R34-D36 PolarHBondContact NH2-OD2 2.85Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 2.83Å; R34-R47 HydrophobicContact CB-CG 3.95Å |
| 35 | F | 98.8 | Very high | 97.6 | Very high | 2 Ų | 2 | 45.8 Ų | 45.8 | 1% | 0.009 | 24% | 0.244 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -129.2 | 144.5 | 163.7 | 177.7 | -87.2 | 0 | 0 | 0 | 109.9 | F21 I22 A23 Q42 R43 M44 V66 K67 | F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 3.93Å; F21-F35 HydrophobicContact CE1-CE1 4.4Å; I22-F35 WeakPolarHBondContact CA-O 3.44Å; A23-F35 HydrophobicContact CB-CB 4.46Å; A23-F35 PolarHBondContact N-O 3.42Å; A23-F35 PolarHBondContact O-N 2.95Å; F35-Q42 HydrophobicContact CE2-CB 4.24Å; F35-Q42 WeakPolarHBondContact CE2-O 3.35Å; F35-Q42 HydrophobicContact CZ-CB 4.25Å; F35-R43 WeakPolarHBondContact CD2-O 3.03Å; F35-M44 HydrophobicContact CB-CE 4.17Å; F35-M44 HydrophobicContact CB-SD 3.95Å; F35-V66 HydrophobicContact CB-CG1 4.05Å; F35-V66 HydrophobicContact CB-CG2 3.82Å; F35-V66 HydrophobicContact CD1-CG1 4.14Å; F35-V66 HydrophobicContact CD1-CG2 3.81Å; F35-V66 HydrophobicContact CD2-CB 4.47Å; F35-V66 HydrophobicContact CD2-CG1 3.29Å; F35-V66 HydrophobicContact CD2-CG2 4.36Å; F35-V66 HydrophobicContact CE1-CG1 4.44Å; F35-V66 HydrophobicContact CE1-CG2 4.48Å; F35-V66 HydrophobicContact CE2-CG1 3.65Å; F35-V66 HydrophobicContact CG-CB 4.32Å; F35-V66 HydrophobicContact CG-CG1 3.56Å; F35-V66 HydrophobicContact CG-CG2 3.74Å; F35-V66 HydrophobicContact CZ-CG1 4.22Å; F35-K67 HydrophobicContact CE2-CG 4.09Å; F35-K67 HydrophobicContact CZ-CG 3.97Å |
| 36 | D | 98.6 | Very high | 97.6 | Very high | 14 Ų | 14 | 48.2 Ų | 48.2 | 8% | 0.075 | 26% | 0.26 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.9 | 119.6 | 175 | -165.7 | -25.3 | 0 | 0 | 0 | 109.4 | R20 R34 D38 A39 | R20-D36 IonicContact CZ-OD1 2.67Å; R20-D36 IonicContact CZ-OD2 3.66Å; R20-D36 IonicContact NE-OD1 3.49Å; R20-D36 PolarHBondContact NE-OD1 2.67Å; R20-D36 IonicContact NE-OD2 3.67Å; R20-D36 IonicContact NH2-OD1 3.13Å; R20-D36 PolarHBondContact NH2-OD1 2.98Å; R20-D36 IonicContact NH2-OD2 3.81Å; R20-D36 PolarHBondContact NH2-OD2 3.45Å; R34-D36 IonicContact NH2-OD2 2.71Å; R34-D36 PolarHBondContact NH2-OD2 2.85Å; D36-D38 PolarHBondContact O-N 3.38Å; D36-D38 PolarHBondContact OD1-N 3.17Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å; D36-A39 HydrophobicContact CB-CB 4.2Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3Å; D36-A39 VanDerWaalsContact O-N 3.08Å |
| 37 | S | 98.3 | Very high | 97.6 | Very high | 15 Ų | 15 | 50.3 Ų | 50.3 | 11% | 0.105 | 27% | 0.267 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -65.3 | -19.9 | -179.7 | 67.8 | 0 | 0 | 0 | 0 | 113 | F21 Q42 | F21-S37 PolarHBondContact N-OG 2.82Å; F21-S37 PolarHBondContact O-N 2.99Å; F21-S37 PolarHBondContact O-OG 3.36Å; S37-Q42 PolarHBondContact O-NE2 2.89Å |
| 38 | D | 97.7 | Very high | 97.5 | Very high | 75 Ų | 75 | 50.6 Ų | 50.6 | 40% | 0.401 | 27% | 0.269 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -88.7 | -4.5 | 177.5 | -74.6 | 4.7 | 0 | 0 | 0 | 112.5 | R13 R20 D36 | R13-D38 IonicContact CZ-OD1 3.96Å; R13-D38 IonicContact CZ-OD2 3.34Å; R13-D38 IonicContact NH1-OD1 3.65Å; R13-D38 IonicContact NH1-OD2 2.64Å; R13-D38 PolarHBondContact NH1-OD2 3.35Å; R13-D38 IonicContact NH2-OD1 3.28Å; R13-D38 PolarHBondContact NH2-OD1 2.94Å; R13-D38 IonicContact NH2-OD2 3.74Å; R13-D38 PolarHBondContact NH2-OD2 2.82Å; R20-D38 VanDerWaalsContact CD-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 2.93Å; R20-D38 HydrophobicContact CG-CB 4.46Å; R20-D38 IonicContact NE-OD2 3.67Å; D36-D38 PolarHBondContact O-N 3.38Å; D36-D38 PolarHBondContact OD1-N 3.17Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å |
| 39 | A | 96.8 | Very high | 97.5 | Very high | 32 Ų | 32 | 53.9 Ų | 53.9 | 26% | 0.264 | 29% | 0.292 | S | S | . | . | S | Bend | trans | -70.9 | 148 | 175.2 | 0 | 0 | 0 | 0 | 0 | 111.6 | D36 S41 Q42 | D36-A39 HydrophobicContact CB-CB 4.2Å; D36-A39 WeakPolarHBondContact O-CB 3.47Å; D36-A39 PolarHBondContact O-N 3Å; D36-A39 VanDerWaalsContact O-N 3.08Å; A39-S41 VanDerWaalsContact C-N 3.33Å; A39-S41 PolarHBondContact O-N 2.85Å; A39-Q42 WeakPolarHBondContact O-CG 3.34Å; A39-Q42 PolarHBondContact O-N 2.68Å |
| 40 | A | 95.4 | Very high | 97.4 | Very high | 116 Ų | 116 | 51.6 Ų | 51.6 | 96% | 0.959 | 28% | 0.279 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -61.6 | -36.8 | -177.1 | 0 | 0 | 0 | 0 | 0 | 113.8 | ||
| 41 | S | 90.3 | Very high | 97.4 | Very high | 66 Ų | 66 | 50.3 Ų | 50.3 | 46% | 0.462 | 27% | 0.271 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -94.4 | -10.5 | -177.5 | 54.2 | 0 | 0 | 0 | 0 | 113.9 | A39 R43 | A39-S41 VanDerWaalsContact C-N 3.33Å; A39-S41 PolarHBondContact O-N 2.85Å; S41-R43 WeakPolarHBondContact O-CG 3.49Å; S41-R43 PolarHBondContact O-N 2.97Å |
| 42 | Q | 95.9 | Very high | 97.4 | Very high | 85 Ų | 85 | 53.6 Ų | 53.6 | 40% | 0.397 | 29% | 0.286 | S | S | . | . | trans | 33.3 | 62.6 | -176.6 | -62.6 | -175.9 | -14.8 | 0 | 0 | 112.9 | F35 S37 A39 K67 | F35-Q42 HydrophobicContact CE2-CB 4.24Å; F35-Q42 WeakPolarHBondContact CE2-O 3.35Å; F35-Q42 HydrophobicContact CZ-CB 4.25Å; S37-Q42 PolarHBondContact O-NE2 2.89Å; A39-Q42 WeakPolarHBondContact O-CG 3.34Å; A39-Q42 PolarHBondContact O-N 2.68Å; Q42-K67 WeakPolarHBondContact O-CE 3.41Å; Q42-K67 PolarHBondContact O-NZ 3.29Å | ||
| 43 | R | 97.9 | Very high | 97.2 | Very high | 148 Ų | 148 | 59.4 Ų | 59.4 | 56% | 0.558 | 31% | 0.313 | S | S | * | . | trans | -125.6 | 156.4 | 179.6 | -83.4 | 175.1 | 175.5 | -167.7 | -5.8 | 110.5 | F35 S41 E45 T63 | F35-R43 WeakPolarHBondContact CD2-O 3.03Å; S41-R43 WeakPolarHBondContact O-CG 3.49Å; S41-R43 PolarHBondContact O-N 2.97Å; R43-E45 PolarHBondContact O-N 2.91Å; R43-T63 HydrophobicContact CG-CG2 4.14Å | ||
| 44 | M | 98.4 | Very high | 97.2 | Very high | 15 Ų | 15 | 59.9 Ų | 59.9 | 7% | 0.074 | 32% | 0.315 | C | S | . | . | trans | -69.6 | 126.8 | 164.8 | -169.4 | 64.6 | 78.7 | 0 | 0 | 107.9 | V33 R34 F35 W59 E62 T63 V66 | V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.14Å; V33-M44 HydrophobicContact CG1-SD 4.45Å; V33-M44 HydrophobicContact CG2-SD 4.09Å; R34-M44 VanDerWaalsContact C-SD 3.54Å; F35-M44 HydrophobicContact CB-CE 4.17Å; F35-M44 HydrophobicContact CB-SD 3.95Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CB-CZ3 4.46Å; M44-W59 HydrophobicContact CG-CE3 4.22Å; M44-W59 HydrophobicContact CG-CZ3 4Å; M44-E62 HydrophobicContact CB-CB 4.27Å; M44-E62 HydrophobicContact CG-CB 4.23Å; M44-T63 PolarHBondContact N-OG1 2.81Å; M44-V66 HydrophobicContact CE-CB 3.85Å; M44-V66 HydrophobicContact CE-CG1 3.98Å; M44-V66 HydrophobicContact CE-CG2 4.04Å | ||
| 45 | E | 98.3 | Very high | 97.1 | Very high | 58 Ų | 58 | 57.4 Ų | 57.4 | 27% | 0.271 | 32% | 0.315 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.9 | 139.1 | -173.7 | -65 | 176.5 | 160.5 | 0 | 0 | 110.7 | V33 R34 R43 R47 | V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.22Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 2.83Å; R43-E45 PolarHBondContact O-N 2.91Å; E45-R47 IonicContact OE2-CZ 2.87Å; E45-R47 IonicContact OE2-NH2 2.62Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å |
| 46 | P | 98.3 | Very high | 97 | Very high | 50 Ų | 50 | 61.8 Ų | 61.8 | 33% | 0.325 | 34% | 0.344 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -66.9 | 144.7 | 173.3 | 28.7 | -34.3 | 0 | 0 | 0 | 111.2 | I51 E52 W59 | P46-I51 HydrophobicContact CB-CG2 3.68Å; P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.11Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.92Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å |
| 47 | R | 98 | Very high | 97 | Very high | 116 Ų | 116 | 68.7 Ų | 68.7 | 44% | 0.438 | 38% | 0.376 | S | S | . | . | trans | -129.5 | -0.8 | 174.9 | -60.4 | -64.3 | 171.7 | -176.4 | -1.9 | 113.4 | Q31 F32 R34 E45 | Q31-R47 HydrophobicContact CG-CB 4.16Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; F32-R47 PolarHBondContact O-N 3.03Å; R34-R47 HydrophobicContact CB-CG 3.95Å; E45-R47 IonicContact OE2-CZ 2.87Å; E45-R47 IonicContact OE2-NH2 2.62Å; E45-R47 PolarHBondContact OE2-NH2 3.39Å | ||
| 48 | A | 97.2 | Very high | 97 | Very high | 5 Ų | 5 | 69.1 Ų | 69.1 | 4% | 0.041 | 38% | 0.376 | C | S | . | . | S | Bend | trans | -136.9 | 144.9 | 173.4 | 0 | 0 | 0 | 0 | 0 | 110.9 | T30 F32 W50 I51 | T30-A48 HydrophobicContact CG2-CB 4.5Å; F32-A48 HydrophobicContact CB-CB 4.06Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 3.3Å; A48-I51 WeakPolarHBondContact O-CG2 3.4Å; A48-I51 PolarHBondContact O-N 2.74Å |
| 49 | P | 97.1 | Very high | 97 | Very high | 102 Ų | 102 | 67.4 Ų | 67.4 | 66% | 0.662 | 36% | 0.364 | S | S | * | . | G | 310 helix | trans | -59.2 | -36.8 | -176.5 | -26.4 | 34.9 | 0 | 0 | 0 | 114 | I51 E52 | P49-I51 PolarHBondContact O-N 2.8Å; P49-E52 WeakPolarHBondContact O-CB 3.45Å; P49-E52 PolarHBondContact O-N 2.86Å; P49-E52 VanDerWaalsContact O-N 3.14Å |
| 50 | W | 97 | Very high | 97.1 | Very high | 17 Ų | 17 | 70.6 Ų | 70.6 | 6% | 0.064 | 38% | 0.376 | C | S | . | . | G | 310 helix | trans | -71.4 | -13.3 | -175.6 | 53.3 | -105.6 | 0 | 0 | 0 | 114.4 | V27 F32 A48 Q53 Y170 N173 L178 | V27-W50 HydrophobicContact CB-CH2 4.48Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 AromaticContact CD1-CH2 3.98Å; F32-W50 HydrophobicContact CD1-CH2 3.98Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.03Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 3.3Å; W50-Q53 WeakPolarHBondContact O-CG 3.37Å; W50-Y170 HydrophobicContact CE3-CD1 4.39Å; W50-Y170 HydrophobicContact CE3-CG 4.49Å; W50-Y170 HydrophobicContact CH2-CD2 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.16Å; W50-Y170 AromaticContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD2 4.25Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; W50-N173 HydrophobicContact CB-CB 4.4Å; W50-L178 HydrophobicContact CD2-CD1 4.36Å; W50-L178 HydrophobicContact CH2-CD1 4.34Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.07Å; W50-L178 HydrophobicContact CZ2-CG 4.35Å |
| 51 | I | 98 | Very high | 97.2 | Very high | 0 Ų | 0 | 70.3 Ų | 70.3 | 0% | 0 | 36% | 0.355 | C | S | . | . | G | 310 helix | trans | -90.4 | -18.3 | 173.3 | -161.6 | 72.5 | 0 | 0 | 0 | 111.7 | F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170 | F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 4Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.32Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.3Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; P46-I51 HydrophobicContact CB-CG2 3.68Å; A48-I51 WeakPolarHBondContact O-CG2 3.4Å; A48-I51 PolarHBondContact O-N 2.74Å; P49-I51 PolarHBondContact O-N 2.8Å; I51-Q53 PolarHBondContact O-N 3.02Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.6Å; I51-E54 HydrophobicContact CG1-CG 4.03Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.94Å; I51-Y58 HydrophobicContact CD1-CE1 4.17Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; I51-W59 HydrophobicContact CB-CH2 4.48Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; I51-Y170 HydrophobicContact CD1-CD1 3.85Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å |
| 52 | E | 96.9 | Very high | 97.6 | Very high | 125 Ų | 125 | 68.5 Ų | 68.5 | 58% | 0.584 | 34% | 0.339 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -65 | -21.2 | -177.4 | -64.7 | -178.4 | -175 | 0 | 0 | 113.3 | P46 P49 E54 | P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.11Å; P49-E52 WeakPolarHBondContact O-CB 3.45Å; P49-E52 PolarHBondContact O-N 2.86Å; P49-E52 VanDerWaalsContact O-N 3.14Å; E52-E54 PolarHBondContact O-N 3.5Å |
| 53 | Q | 95.8 | Very high | 97.7 | Very high | 122 Ų | 122 | 65 Ų | 65 | 57% | 0.57 | 32% | 0.324 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -73.4 | -10.5 | 174.9 | 67.4 | 178 | 10.9 | 0 | 0 | 114 | W50 I51 N173 | W50-Q53 WeakPolarHBondContact O-CG 3.37Å; I51-Q53 PolarHBondContact O-N 3.02Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 VanDerWaalsContact NE2-CB 3.26Å; Q53-N173 PolarHBondContact NE2-ND2 3.21Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.08Å |
| 54 | E | 97.3 | Very high | 97.7 | Very high | 12 Ų | 12 | 59.9 Ų | 59.9 | 6% | 0.056 | 32% | 0.317 | C | S | . | . | S | Bend | trans | -63.3 | 137.4 | 173.7 | -68 | -63.2 | 158.4 | 0 | 0 | 110.9 | I51 E52 Y58 W59 R169 | I51-E54 HydrophobicContact CD1-CG 3.6Å; I51-E54 HydrophobicContact CG1-CG 4.03Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.43Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.94Å; E52-E54 PolarHBondContact O-N 3.5Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 3.77Å; E54-Y58 HydrophobicContact CG-CD2 4.38Å; E54-Y58 HydrophobicContact CG-CE1 4Å; E54-Y58 HydrophobicContact CG-CG 3.98Å; E54-W59 HydrophobicContact CB-CZ2 4.39Å; E54-W59 PolarHBondContact O-NE1 2.99Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; E54-R169 IonicContact OE1-CZ 2.74Å; E54-R169 IonicContact OE1-NE 2.71Å; E54-R169 PolarHBondContact OE1-NE 3.18Å; E54-R169 IonicContact OE1-NH1 2.77Å; E54-R169 PolarHBondContact OE1-NH1 3.48Å; E54-R169 IonicContact OE1-NH2 3.4Å; E54-R169 PolarHBondContact OE1-NH2 3.01Å; E54-R169 IonicContact OE2-CZ 3.17Å; E54-R169 IonicContact OE2-NH1 3.28Å; E54-R169 PolarHBondContact OE2-NH1 2.93Å; E54-R169 IonicContact OE2-NH2 3.5Å; E54-R169 PolarHBondContact OE2-NH2 2.98Å |
| 55 | G | 97.3 | Very high | 97.7 | Very high | 30 Ų | 30 | 63.6 Ų | 63.6 | 31% | 0.309 | 33% | 0.333 | S | S | . | . | trans | -69.9 | 167.3 | -177.5 | 0 | 0 | 0 | 0 | 0 | 113.5 | E57 Y58 W59 | G55-E57 PolarHBondContact O-N 3.45Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 2.82Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.96Å | ||
| 56 | P | 97.6 | Very high | 97.7 | Very high | 94 Ų | 94 | 61.3 Ų | 61.3 | 61% | 0.61 | 32% | 0.323 | S | S | * | . | H | α-helix | trans | -57.2 | -33 | 179.2 | 23.8 | -34 | 0 | 0 | 0 | 113 | Y58 W59 D60 | P56-Y58 VanDerWaalsContact C-N 3.33Å; P56-Y58 PolarHBondContact O-N 2.86Å; P56-W59 PolarHBondContact O-N 3.36Å; P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 2.88Å |
| 57 | E | 98.1 | Very high | 97.7 | Very high | 159 Ų | 159 | 62.7 Ų | 62.7 | 74% | 0.743 | 32% | 0.323 | S | S | * | . | H | α-helix | trans | -60.2 | -41.2 | 178.2 | -66.2 | 142.3 | 178.8 | 0 | 0 | 112.1 | G55 E61 | G55-E57 PolarHBondContact O-N 3.45Å; E57-E61 VanDerWaalsContact O-CB 3.26Å; E57-E61 WeakPolarHBondContact O-CB 3.41Å; E57-E61 PolarHBondContact O-N 3.11Å |
| 58 | Y | 97.8 | Very high | 97.7 | Very high | 25 Ų | 25 | 59.9 Ų | 59.9 | 10% | 0.098 | 33% | 0.325 | C | S | . | . | H | α-helix | trans | -61.7 | -49 | 175.1 | 171.9 | -93.7 | 0 | 0 | 0 | 110.8 | I51 E54 G55 P56 D60 E61 E62 Y170 | I51-Y58 HydrophobicContact CD1-CE1 4.17Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CD1 3.47Å; E54-Y58 VanDerWaalsContact CB-CD1 3.47Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 3.77Å; E54-Y58 HydrophobicContact CG-CD2 4.38Å; E54-Y58 HydrophobicContact CG-CE1 4Å; E54-Y58 HydrophobicContact CG-CG 3.98Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 2.82Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.33Å; P56-Y58 PolarHBondContact O-N 2.86Å; Y58-D60 PolarHBondContact O-N 3.09Å; Y58-E61 PolarHBondContact O-N 3.22Å; Y58-E62 HydrophobicContact CD1-CG 4.39Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.32Å; Y58-E62 WeakPolarHBondContact O-CG 3.36Å; Y58-E62 PolarHBondContact O-N 2.72Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 2.62Å |
| 59 | W | 98.4 | Very high | 97.7 | Very high | 39 Ų | 39 | 61.4 Ų | 61.4 | 15% | 0.148 | 33% | 0.331 | C | S | . | . | H | α-helix | trans | -65.9 | -38.3 | -178.1 | -65.4 | 111.7 | 0 | 0 | 0 | 112.9 | V33 M44 P46 I51 E54 G55 P56 T63 | V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CB-CZ3 4.46Å; M44-W59 HydrophobicContact CG-CE3 4.22Å; M44-W59 HydrophobicContact CG-CZ3 4Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.92Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å; I51-W59 HydrophobicContact CB-CH2 4.48Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; E54-W59 HydrophobicContact CB-CZ2 4.39Å; E54-W59 PolarHBondContact O-NE1 2.99Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 2.96Å; P56-W59 PolarHBondContact O-N 3.36Å; W59-T63 WeakPolarHBondContact O-CB 3.35Å; W59-T63 PolarHBondContact O-N 3.01Å; W59-T63 PolarHBondContact O-OG1 3.08Å |
| 60 | D | 98.3 | Very high | 97.7 | Very high | 99 Ų | 99 | 57.3 Ų | 57.3 | 53% | 0.529 | 31% | 0.305 | S | S | . | . | H | α-helix | trans | -68.2 | -42.3 | 176 | -75.9 | -22.2 | 0 | 0 | 0 | 111.2 | P56 Y58 G64 | P56-D60 WeakPolarHBondContact O-CB 3.2Å; P56-D60 PolarHBondContact O-N 2.88Å; Y58-D60 PolarHBondContact O-N 3.09Å; D60-G64 PolarHBondContact O-N 2.96Å |
| 61 | E | 98 | Very high | 97.8 | Very high | 110 Ų | 110 | 61.7 Ų | 61.7 | 51% | 0.514 | 33% | 0.326 | S | S | . | . | H | α-helix | trans | -63.4 | -51 | 176.2 | -173.6 | -177.5 | 166.4 | 0 | 0 | 111.6 | E57 Y58 T63 G64 K65 | E57-E61 VanDerWaalsContact O-CB 3.26Å; E57-E61 WeakPolarHBondContact O-CB 3.41Å; E57-E61 PolarHBondContact O-N 3.11Å; Y58-E61 PolarHBondContact O-N 3.22Å; E61-T63 VanDerWaalsContact C-N 3.33Å; E61-T63 PolarHBondContact O-N 3.23Å; E61-G64 PolarHBondContact O-N 2.7Å; E61-G64 VanDerWaalsContact O-N 3.11Å; E61-K65 HydrophobicContact CG-CD 4.39Å; E61-K65 WeakPolarHBondContact O-CG 3.39Å; E61-K65 PolarHBondContact O-N 3.4Å; E61-K65 WeakPolarHBondContact OE1-CE 3.28Å; E61-K65 IonicContact OE1-NZ 3.4Å; E61-K65 PolarHBondContact OE1-NZ 2.95Å |
| 62 | E | 98.1 | Very high | 97.8 | Very high | 28 Ų | 28 | 64.9 Ų | 64.9 | 13% | 0.131 | 35% | 0.346 | C | S | . | . | H | α-helix | trans | -65.1 | -36.9 | 179.6 | -68.3 | -52.4 | 123.2 | 0 | 0 | 111.9 | M44 Y58 G64 K65 V66 | M44-E62 HydrophobicContact CB-CB 4.27Å; M44-E62 HydrophobicContact CG-CB 4.23Å; Y58-E62 HydrophobicContact CD1-CG 4.39Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.32Å; Y58-E62 WeakPolarHBondContact O-CG 3.36Å; Y58-E62 PolarHBondContact O-N 2.72Å; E62-G64 VanDerWaalsContact C-N 3.34Å; E62-K65 PolarHBondContact O-N 3.24Å; E62-K65 IonicContact OE1-NZ 2.67Å; E62-K65 PolarHBondContact OE1-NZ 3.48Å; E62-V66 WeakPolarHBondContact O-CB 3.5Å; E62-V66 WeakPolarHBondContact O-CG1 3.43Å; E62-V66 PolarHBondContact O-N 3Å |
| 63 | T | 98.6 | Very high | 97.8 | Very high | 12 Ų | 12 | 58.9 Ų | 58.9 | 7% | 0.074 | 32% | 0.318 | C | S | . | . | H | α-helix | trans | -63.4 | -40.5 | 171.8 | -63.9 | 0 | 0 | 0 | 0 | 111.5 | R43 M44 W59 E61 V66 K67 | R43-T63 HydrophobicContact CG-CG2 4.14Å; M44-T63 PolarHBondContact N-OG1 2.81Å; W59-T63 WeakPolarHBondContact O-CB 3.35Å; W59-T63 PolarHBondContact O-N 3.01Å; W59-T63 PolarHBondContact O-OG1 3.08Å; E61-T63 VanDerWaalsContact C-N 3.33Å; E61-T63 PolarHBondContact O-N 3.23Å; T63-V66 WeakPolarHBondContact O-CG1 3.4Å; T63-K67 HydrophobicContact CG2-CD 4.12Å; T63-K67 WeakPolarHBondContact O-CB 3.2Å; T63-K67 VanDerWaalsContact O-CG 3.29Å; T63-K67 WeakPolarHBondContact O-CG 3.37Å; T63-K67 PolarHBondContact O-N 2.66Å; T63-K67 VanDerWaalsContact O-N 3.12Å |
| 64 | G | 98.4 | Very high | 97.9 | Very high | 40 Ų | 40 | 56.1 Ų | 56.1 | 41% | 0.412 | 30% | 0.302 | S | S | . | . | H | α-helix | trans | -62.3 | -49.6 | 175.7 | 0 | 0 | 0 | 0 | 0 | 112.1 | D60 E61 E62 K67 A68 | D60-G64 PolarHBondContact O-N 2.96Å; E61-G64 PolarHBondContact O-N 2.7Å; E61-G64 VanDerWaalsContact O-N 3.11Å; E62-G64 VanDerWaalsContact C-N 3.34Å; G64-K67 PolarHBondContact O-N 2.79Å; G64-A68 PolarHBondContact O-N 3.42Å |
| 65 | K | 97.4 | Very high | 97.9 | Very high | 93 Ų | 93 | 61 Ų | 61 | 40% | 0.404 | 33% | 0.325 | S | S | . | . | H | α-helix | trans | -58.6 | -49.7 | 178.3 | -72.1 | 172.7 | -174.4 | 159.4 | 0 | 112 | E61 E62 K67 A68 H69 | E61-K65 HydrophobicContact CG-CD 4.39Å; E61-K65 WeakPolarHBondContact O-CG 3.39Å; E61-K65 PolarHBondContact O-N 3.4Å; E61-K65 WeakPolarHBondContact OE1-CE 3.28Å; E61-K65 IonicContact OE1-NZ 3.4Å; E61-K65 PolarHBondContact OE1-NZ 2.95Å; E62-K65 PolarHBondContact O-N 3.24Å; E62-K65 IonicContact OE1-NZ 2.67Å; E62-K65 PolarHBondContact OE1-NZ 3.48Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 3.19Å; K65-A68 PolarHBondContact O-N 2.97Å; K65-H69 WeakPolarHBondContact O-CB 3.47Å; K65-H69 PolarHBondContact O-N 3.19Å |
| 66 | V | 97.9 | Very high | 98 | Very high | 10 Ų | 10 | 61.9 Ų | 61.9 | 6% | 0.061 | 32% | 0.322 | C | S | . | . | H | α-helix | trans | -68.6 | -32.8 | -176.8 | 75.5 | 0 | 0 | 0 | 0 | 112.4 | F21 A23 F35 M44 E62 T63 H69 S70 | F21-V66 HydrophobicContact CD1-CG2 4.38Å; F21-V66 HydrophobicContact CE1-CG2 3.45Å; F21-V66 VanDerWaalsContact CE1-CG2 3.45Å; F21-V66 HydrophobicContact CZ-CG2 4.07Å; A23-V66 HydrophobicContact CB-CG2 3.86Å; F35-V66 HydrophobicContact CB-CG1 4.05Å; F35-V66 HydrophobicContact CB-CG2 3.82Å; F35-V66 HydrophobicContact CD1-CG1 4.14Å; F35-V66 HydrophobicContact CD1-CG2 3.81Å; F35-V66 HydrophobicContact CD2-CB 4.47Å; F35-V66 HydrophobicContact CD2-CG1 3.29Å; F35-V66 HydrophobicContact CD2-CG2 4.36Å; F35-V66 HydrophobicContact CE1-CG1 4.44Å; F35-V66 HydrophobicContact CE1-CG2 4.48Å; F35-V66 HydrophobicContact CE2-CG1 3.65Å; F35-V66 HydrophobicContact CG-CB 4.32Å; F35-V66 HydrophobicContact CG-CG1 3.56Å; F35-V66 HydrophobicContact CG-CG2 3.74Å; F35-V66 HydrophobicContact CZ-CG1 4.22Å; M44-V66 HydrophobicContact CE-CB 3.85Å; M44-V66 HydrophobicContact CE-CG1 3.98Å; M44-V66 HydrophobicContact CE-CG2 4.04Å; E62-V66 WeakPolarHBondContact O-CB 3.5Å; E62-V66 WeakPolarHBondContact O-CG1 3.43Å; E62-V66 PolarHBondContact O-N 3Å; T63-V66 WeakPolarHBondContact O-CG1 3.4Å; V66-H69 PolarHBondContact O-N 2.93Å; V66-S70 WeakPolarHBondContact O-CB 3.41Å; V66-S70 PolarHBondContact O-N 2.99Å |
| 67 | K | 98.3 | Very high | 98 | Very high | 78 Ų | 78 | 57.7 Ų | 57.7 | 34% | 0.339 | 30% | 0.295 | S | S | . | . | H | α-helix | trans | -67.3 | -42.1 | 172.2 | -78 | -178.7 | 178.1 | 177.1 | 0 | 112.3 | F35 Q42 T63 G64 K65 H69 S70 Q71 | F35-K67 HydrophobicContact CE2-CG 4.09Å; F35-K67 HydrophobicContact CZ-CG 3.97Å; Q42-K67 WeakPolarHBondContact O-CE 3.41Å; Q42-K67 PolarHBondContact O-NZ 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.12Å; T63-K67 WeakPolarHBondContact O-CB 3.2Å; T63-K67 VanDerWaalsContact O-CG 3.29Å; T63-K67 WeakPolarHBondContact O-CG 3.37Å; T63-K67 PolarHBondContact O-N 2.66Å; T63-K67 VanDerWaalsContact O-N 3.12Å; G64-K67 PolarHBondContact O-N 2.79Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 3.19Å; K67-H69 VanDerWaalsContact C-N 3.33Å; K67-S70 PolarHBondContact O-N 3.19Å; K67-Q71 PolarHBondContact O-N 3.23Å |
| 68 | A | 98.1 | Very high | 98 | Very high | 58 Ų | 58 | 56 Ų | 56 | 48% | 0.479 | 28% | 0.282 | S | S | . | . | H | α-helix | trans | -61.7 | -44.7 | 174.5 | 0 | 0 | 0 | 0 | 0 | 110.8 | G64 K65 S70 Q71 T72 | G64-A68 PolarHBondContact O-N 3.42Å; K65-A68 PolarHBondContact O-N 2.97Å; A68-S70 VanDerWaalsContact C-N 3.35Å; A68-S70 PolarHBondContact O-N 2.85Å; A68-Q71 PolarHBondContact O-N 3.32Å; A68-Q71 VanDerWaalsContact O-N 3.16Å; A68-T72 PolarHBondContact O-N 2.85Å; A68-T72 PolarHBondContact O-OG1 3.19Å |
| 69 | H | 97.3 | Very high | 98 | Very high | 37 Ų | 37 | 56.1 Ų | 56.1 | 17% | 0.171 | 28% | 0.284 | C | S | . | . | H | α-helix | trans | -61.4 | -41.2 | 176.6 | -171.4 | 49.8 | 0 | 0 | 0 | 112.4 | S8 F21 K65 V66 K67 Q71 T72 D73 M96 | S8-H69 PolarHBondContact OG-NE2 3.26Å; F21-H69 AromaticContact CE2-CD2 3.38Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.49Å; F21-H69 AromaticContact CE2-NE2 3.81Å; F21-H69 AromaticContact CZ-CD2 3.47Å; F21-H69 VanDerWaalsContact CZ-CD2 3.47Å; F21-H69 WeakPolarHBondContact CZ-CD2 3.39Å; K65-H69 WeakPolarHBondContact O-CB 3.47Å; K65-H69 PolarHBondContact O-N 3.19Å; V66-H69 PolarHBondContact O-N 2.93Å; K67-H69 VanDerWaalsContact C-N 3.33Å; H69-Q71 VanDerWaalsContact C-N 3.31Å; H69-Q71 PolarHBondContact O-N 3.34Å; H69-T72 WeakPolarHBondContact O-CB 3.48Å; H69-T72 PolarHBondContact O-N 3.28Å; H69-T72 VanDerWaalsContact O-N 3.14Å; H69-D73 IonicContact CE1-OD1 3.8Å; H69-D73 PolarHBondContact CE1-OD1 3.31Å; H69-D73 IonicContact NE2-OD1 2.69Å; H69-D73 PolarHBondContact NE2-OD1 2.79Å; H69-D73 IonicContact NE2-OD2 3Å; H69-D73 PolarHBondContact O-N 2.94Å; H69-M96 WeakPolarHBondContact CE1-CE 3.27Å; H69-M96 WeakPolarHBondContact NE2-CE 3.32Å |
| 70 | S | 97.8 | Very high | 97.9 | Very high | 15 Ų | 15 | 54.6 Ų | 54.6 | 11% | 0.105 | 28% | 0.28 | C | S | . | . | H | α-helix | trans | -58.1 | -38.4 | 173.6 | 174.8 | 0 | 0 | 0 | 0 | 113.5 | F21 V66 K67 A68 R74 | F21-S70 VanDerWaalsContact CB-OG 3.3Å; F21-S70 WeakPolarHBondContact CB-OG 3.34Å; V66-S70 WeakPolarHBondContact O-CB 3.41Å; V66-S70 PolarHBondContact O-N 2.99Å; K67-S70 PolarHBondContact O-N 3.19Å; A68-S70 VanDerWaalsContact C-N 3.35Å; A68-S70 PolarHBondContact O-N 2.85Å; S70-R74 PolarHBondContact O-N 2.73Å; S70-R74 VanDerWaalsContact O-N 3.15Å |
| 71 | Q | 97.9 | Very high | 97.9 | Very high | 109 Ų | 109 | 51.2 Ų | 51.2 | 51% | 0.509 | 26% | 0.262 | S | S | . | . | H | α-helix | trans | -70.5 | -39.7 | 175 | -63.6 | -54.3 | -43.9 | 0 | 0 | 112.1 | K67 A68 H69 D73 R74 E75 | K67-Q71 PolarHBondContact O-N 3.23Å; A68-Q71 PolarHBondContact O-N 3.32Å; A68-Q71 VanDerWaalsContact O-N 3.16Å; H69-Q71 VanDerWaalsContact C-N 3.31Å; H69-Q71 PolarHBondContact O-N 3.34Å; Q71-D73 VanDerWaalsContact C-N 3.35Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 2.74Å; Q71-E75 PolarHBondContact O-N 3.21Å; Q71-E75 VanDerWaalsContact O-N 3.13Å |
| 72 | T | 97.9 | Very high | 97.9 | Very high | 67 Ų | 67 | 54 Ų | 54 | 41% | 0.411 | 27% | 0.267 | S | S | . | . | H | α-helix | trans | -59.5 | -45.4 | 174.3 | -61 | 0 | 0 | 0 | 0 | 111.2 | A68 H69 R74 E75 N76 | A68-T72 PolarHBondContact O-N 2.85Å; A68-T72 PolarHBondContact O-OG1 3.19Å; H69-T72 WeakPolarHBondContact O-CB 3.48Å; H69-T72 PolarHBondContact O-N 3.28Å; H69-T72 VanDerWaalsContact O-N 3.14Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 3.1Å; T72-E75 PolarHBondContact O-N 3.42Å; T72-E75 VanDerWaalsContact O-N 3.16Å; T72-N76 WeakPolarHBondContact O-CB 3.43Å; T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 3.32Å; T72-N76 PolarHBondContact O-ND2 2.89Å |
| 73 | D | 97.9 | Very high | 97.8 | Very high | 0 Ų | 0 | 55 Ų | 55 | 0% | 0 | 27% | 0.27 | C | S | . | . | H | α-helix | trans | -64.1 | -37.2 | 178.2 | -90.3 | 11.5 | 0 | 0 | 0 | 112.9 | S10 F21 H69 Q71 E75 N76 L77 L94 | S10-D73 WeakPolarHBondContact OG-CB 3.43Å; S10-D73 PolarHBondContact OG-OD2 3.33Å; F21-D73 HydrophobicContact CD2-CB 4.31Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.27Å; H69-D73 IonicContact CE1-OD1 3.8Å; H69-D73 PolarHBondContact CE1-OD1 3.31Å; H69-D73 IonicContact NE2-OD1 2.69Å; H69-D73 PolarHBondContact NE2-OD1 2.79Å; H69-D73 IonicContact NE2-OD2 3Å; H69-D73 PolarHBondContact O-N 2.94Å; Q71-D73 VanDerWaalsContact C-N 3.35Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 2.88Å; D73-N76 PolarHBondContact O-N 3.13Å; D73-L77 WeakPolarHBondContact O-CG 3.32Å; D73-L77 PolarHBondContact O-N 3.35Å; D73-L94 HydrophobicContact CB-CD2 4.21Å |
| 74 | R | 97.8 | Very high | 97.8 | Very high | 64 Ų | 64 | 57.5 Ų | 57.5 | 24% | 0.242 | 28% | 0.279 | C | S | . | . | H | α-helix | trans | -60.5 | -41.6 | 173.2 | 176.6 | -175.1 | 178.5 | -161.2 | -0.4 | 111.8 | E18 P19 S70 Q71 T72 R78 | E18-R74 VanDerWaalsContact CD-NE 3.26Å; E18-R74 IonicContact OE1-CZ 2.91Å; E18-R74 IonicContact OE1-NE 3.22Å; E18-R74 IonicContact OE1-NH2 2.97Å; E18-R74 PolarHBondContact OE1-NH2 3.13Å; E18-R74 IonicContact OE2-CZ 3.05Å; E18-R74 IonicContact OE2-NE 2.89Å; E18-R74 PolarHBondContact OE2-NE 3.29Å; E18-R74 IonicContact OE2-NH2 2.67Å; E18-R74 PolarHBondContact OE2-NH2 2.89Å; E18-R74 VanDerWaalsContact OE2-NH2 3.08Å; P19-R74 HydrophobicContact CG-CG 4.23Å; S70-R74 PolarHBondContact O-N 2.73Å; S70-R74 VanDerWaalsContact O-N 3.15Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 2.74Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 3.1Å; R74-R78 VanDerWaalsContact CZ-NH2 3.32Å |
| 75 | E | 97.8 | Very high | 97.7 | Very high | 115 Ų | 115 | 62.8 Ų | 62.8 | 54% | 0.537 | 30% | 0.298 | S | S | . | . | H | α-helix | trans | -68.3 | -43.2 | 174 | -173.3 | 174.9 | 179.7 | 0 | 0 | 111.6 | Q71 T72 D73 L77 R78 I79 | Q71-E75 PolarHBondContact O-N 3.21Å; Q71-E75 VanDerWaalsContact O-N 3.13Å; T72-E75 PolarHBondContact O-N 3.42Å; T72-E75 VanDerWaalsContact O-N 3.16Å; D73-E75 VanDerWaalsContact C-N 3.32Å; D73-E75 PolarHBondContact O-N 2.88Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.83Å; E75-R78 WeakPolarHBondContact O-CB 3.48Å; E75-R78 PolarHBondContact O-N 2.82Å; E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 HydrophobicContact CG-CG1 4.47Å; E75-I79 WeakPolarHBondContact O-CG1 3.41Å; E75-I79 PolarHBondContact O-N 3.24Å |
| 76 | N | 98 | Very high | 97.7 | Very high | 47 Ų | 47 | 61.4 Ų | 61.4 | 25% | 0.251 | 29% | 0.292 | S | S | . | . | H | α-helix | trans | -59.2 | -39.8 | 178.4 | -72.7 | -25.9 | 0 | 0 | 0 | 112.2 | T72 D73 R78 I79 A80 L94 | T72-N76 WeakPolarHBondContact O-CB 3.43Å; T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 3.32Å; T72-N76 PolarHBondContact O-ND2 2.89Å; D73-N76 PolarHBondContact O-N 3.13Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 2.99Å; N76-I79 PolarHBondContact O-N 3.12Å; N76-A80 WeakPolarHBondContact O-CB 3.42Å; N76-A80 PolarHBondContact O-N 2.89Å; N76-L94 HydrophobicContact CB-CD2 3.65Å |
| 77 | L | 98.3 | Very high | 97.6 | Very high | 7 Ų | 7 | 64.8 Ų | 64.8 | 4% | 0.037 | 32% | 0.316 | C | S | . | . | H | α-helix | trans | -59.4 | -41.7 | 173.9 | -77.2 | 167.3 | 0 | 0 | 0 | 111.9 | P19 D73 E75 A80 L81 H92 L94 Y117 | P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.74Å; D73-L77 WeakPolarHBondContact O-CG 3.32Å; D73-L77 PolarHBondContact O-N 3.35Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.83Å; L77-A80 PolarHBondContact O-N 3.26Å; L77-L81 WeakPolarHBondContact O-CG 3.32Å; L77-L81 PolarHBondContact O-N 3.23Å; L77-L81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.28Å; L77-L94 HydrophobicContact CD2-CB 3.79Å; L77-L94 HydrophobicContact CG-CB 4.19Å; L77-Y117 HydrophobicContact CD2-CE2 4.08Å |
| 78 | R | 97.4 | Very high | 97.4 | Very high | 123 Ų | 123 | 68.8 Ų | 68.8 | 46% | 0.464 | 34% | 0.337 | S | S | . | . | H | α-helix | trans | -68.3 | -34.9 | 175.7 | -63.7 | 171.3 | -179.2 | 154.2 | -2.3 | 112.5 | E18 R74 E75 N76 | E18-R78 IonicContact OE2-NH2 3.77Å; R74-R78 VanDerWaalsContact CZ-NH2 3.32Å; E75-R78 WeakPolarHBondContact O-CB 3.48Å; E75-R78 PolarHBondContact O-N 2.82Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 2.99Å |
| 79 | I | 97.6 | Very high | 97.2 | Very high | 27 Ų | 27 | 69.9 Ų | 69.9 | 14% | 0.138 | 35% | 0.345 | C | S | . | . | H | α-helix | trans | -66.7 | -45.5 | 174.6 | -69.2 | 167 | 0 | 0 | 0 | 110.2 | E75 N76 L81 R82 Y83 | E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 HydrophobicContact CG-CG1 4.47Å; E75-I79 WeakPolarHBondContact O-CG1 3.41Å; E75-I79 PolarHBondContact O-N 3.24Å; N76-I79 PolarHBondContact O-N 3.12Å; I79-L81 PolarHBondContact O-N 3.5Å; I79-R82 WeakPolarHBondContact O-CB 3.29Å; I79-R82 PolarHBondContact O-N 3.5Å; I79-R82 VanDerWaalsContact O-N 3.09Å; I79-Y83 HydrophobicContact CG2-CD1 4.17Å; I79-Y83 HydrophobicContact CG2-CD2 4.01Å; I79-Y83 HydrophobicContact CG2-CE1 3.69Å; I79-Y83 HydrophobicContact CG2-CE2 3.52Å; I79-Y83 HydrophobicContact CG2-CG 4.32Å; I79-Y83 PolarHBondContact O-N 3.01Å |
| 80 | A | 97.6 | Very high | 97.1 | Very high | 8 Ų | 8 | 69.3 Ų | 69.3 | 7% | 0.066 | 35% | 0.35 | C | S | . | . | H | α-helix | trans | -59.5 | -45.1 | 179.9 | 0 | 0 | 0 | 0 | 0 | 111.6 | N76 L77 R82 Y83 Y84 Y117 | N76-A80 WeakPolarHBondContact O-CB 3.42Å; N76-A80 PolarHBondContact O-N 2.89Å; L77-A80 PolarHBondContact O-N 3.26Å; A80-R82 PolarHBondContact O-N 2.98Å; A80-Y83 PolarHBondContact O-N 2.93Å; A80-Y84 VanDerWaalsContact O-CD2 3.31Å; A80-Y84 WeakPolarHBondContact O-CD2 3.49Å; A80-Y84 PolarHBondContact O-N 3.14Å; A80-Y117 HydrophobicContact CB-CD1 4.41Å; A80-Y117 HydrophobicContact CB-CD2 4.02Å; A80-Y117 HydrophobicContact CB-CE1 3.99Å; A80-Y117 HydrophobicContact CB-CE2 3.58Å; A80-Y117 HydrophobicContact CB-CG 4.42Å |
| 81 | L | 97.5 | Very high | 97.1 | Very high | 28 Ų | 28 | 72.3 Ų | 72.3 | 15% | 0.147 | 37% | 0.371 | C | S | . | . | H | α-helix | trans | -50.3 | -44.3 | 173.6 | -73.9 | 176.1 | 0 | 0 | 0 | 112.3 | L77 I79 N85 Q86 H92 | L77-L81 WeakPolarHBondContact O-CG 3.32Å; L77-L81 PolarHBondContact O-N 3.23Å; L77-L81 VanDerWaalsContact O-N 3.11Å; I79-L81 PolarHBondContact O-N 3.5Å; L81-N85 WeakPolarHBondContact O-CA 3.48Å; L81-N85 PolarHBondContact O-N 2.77Å; L81-Q86 HydrophobicContact CD2-CB 3.66Å; L81-Q86 PolarHBondContact O-N 3.24Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.44Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.3Å |
| 82 | R | 97.4 | Very high | 97.2 | Very high | 169 Ų | 169 | 68 Ų | 68 | 64% | 0.638 | 35% | 0.35 | S | S | * | . | H | α-helix | trans | -70.2 | -41.3 | 178.8 | -68.2 | -175.9 | -69.6 | -172.2 | -2.4 | 112.5 | I79 A80 Y84 N85 | I79-R82 WeakPolarHBondContact O-CB 3.29Å; I79-R82 PolarHBondContact O-N 3.5Å; I79-R82 VanDerWaalsContact O-N 3.09Å; A80-R82 PolarHBondContact O-N 2.98Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.02Å; R82-N85 PolarHBondContact O-N 3.25Å |
| 83 | Y | 97.6 | Very high | 97.2 | Very high | 47 Ų | 47 | 66.6 Ų | 66.6 | 18% | 0.184 | 34% | 0.342 | C | S | . | . | H | α-helix | trans | -65.3 | -34.7 | 179.8 | -69.9 | -5.6 | 0 | 0 | 0 | 112.4 | I79 A80 Y122 A138 I141 K145 | I79-Y83 HydrophobicContact CG2-CD1 4.17Å; I79-Y83 HydrophobicContact CG2-CD2 4.01Å; I79-Y83 HydrophobicContact CG2-CE1 3.69Å; I79-Y83 HydrophobicContact CG2-CE2 3.52Å; I79-Y83 HydrophobicContact CG2-CG 4.32Å; I79-Y83 PolarHBondContact O-N 3.01Å; A80-Y83 PolarHBondContact O-N 2.93Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.41Å; Y83-A138 HydrophobicContact CD2-CB 4.37Å; Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.22Å; Y83-I141 HydrophobicContact CE1-CG2 3.99Å; Y83-I141 HydrophobicContact CE2-CB 4.06Å; Y83-I141 HydrophobicContact CE2-CG2 4.12Å; Y83-I141 HydrophobicContact CG-CD1 4.29Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.48Å; Y83-K145 PolarHBondContact OH-NZ 3.05Å |
| 84 | Y | 97.8 | Very high | 97.3 | Very high | 66 Ų | 66 | 67 Ų | 67 | 26% | 0.259 | 34% | 0.344 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -96.9 | 3.2 | -179.4 | -68.9 | -71.6 | 0 | 0 | 0 | 114.1 | A80 R82 Q86 Y117 Y122 D136 A138 | A80-Y84 VanDerWaalsContact O-CD2 3.31Å; A80-Y84 WeakPolarHBondContact O-CD2 3.49Å; A80-Y84 PolarHBondContact O-N 3.14Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.02Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Y84-Y117 AromaticContact CD2-CD1 3.76Å; Y84-Y117 HydrophobicContact CD2-CD1 3.76Å; Y84-Y117 AromaticContact CD2-CE1 3.54Å; Y84-Y117 HydrophobicContact CD2-CE1 3.54Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.43Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.39Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.38Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.15Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 3.15Å; Y84-D136 PolarHBondContact OH-OD2 3.25Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.43Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å |
| 85 | N | 97.1 | Very high | 97.3 | Very high | 151 Ų | 151 | 67.7 Ų | 67.7 | 81% | 0.807 | 35% | 0.35 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 52.2 | 41.1 | -176.1 | -56 | -59.7 | 0 | 0 | 0 | 113.1 | L81 R82 | L81-N85 WeakPolarHBondContact O-CA 3.48Å; L81-N85 PolarHBondContact O-N 2.77Å; R82-N85 PolarHBondContact O-N 3.25Å |
| 86 | Q | 97.4 | Very high | 97.3 | Very high | 63 Ų | 63 | 62.8 Ų | 62.8 | 29% | 0.294 | 33% | 0.327 | S | S | . | . | trans | -90.6 | 155.9 | -177.6 | -71.3 | 165.6 | -39.1 | 0 | 0 | 112 | L81 Y84 H92 Y117 | L81-Q86 HydrophobicContact CD2-CB 3.66Å; L81-Q86 PolarHBondContact O-N 3.24Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Q86-H92 VanDerWaalsContact CD-CE1 3.41Å; Q86-H92 PolarHBondContact NE2-CE1 3.11Å; Q86-Y117 PolarHBondContact OE1-OH 2.9Å | ||
| 87 | S | 95.7 | Very high | 97.4 | Very high | 81 Ų | 81 | 61.7 Ų | 61.7 | 57% | 0.566 | 32% | 0.321 | S | S | * | . | trans | -76.3 | 144.9 | 177.3 | 178.5 | 0 | 0 | 0 | 0 | 111.8 | A89 G90 | S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 PolarHBondContact OG-N 3.17Å; S87-G90 PolarHBondContact O-N 3.39Å | ||
| 88 | E | 93.9 | Very high | 97.4 | Very high | 163 Ų | 163 | 63.3 Ų | 63.3 | 76% | 0.762 | 33% | 0.328 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -67.4 | -12.1 | 172.5 | -61.7 | -173.2 | 175.5 | 0 | 0 | 113.8 | P14 G90 | P14-E88 VanDerWaalsContact CB-O 3.29Å; P14-E88 WeakPolarHBondContact CB-O 3.34Å; P14-E88 WeakPolarHBondContact CG-O 3.21Å; E88-G90 VanDerWaalsContact C-N 3.3Å |
| 89 | A | 94.6 | Very high | 97.4 | Very high | 80 Ų | 80 | 57.4 Ų | 57.4 | 66% | 0.661 | 31% | 0.306 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -77.6 | -16.5 | 177.4 | 0 | 0 | 0 | 0 | 0 | 113.1 | S87 | S87-A89 PolarHBondContact O-N 2.82Å; S87-A89 PolarHBondContact OG-N 3.17Å |
| 90 | G | 95.2 | Very high | 97.5 | Very high | 26 Ų | 26 | 56.1 Ų | 56.1 | 27% | 0.268 | 30% | 0.299 | S | S | . | . | S | Bend | trans | -78.2 | 141 | -178.2 | 0 | 0 | 0 | 0 | 0 | 113.5 | P14 S87 E88 H92 | P14-G90 WeakPolarHBondContact CG-O 3.32Å; S87-G90 PolarHBondContact O-N 3.39Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 3.41Å |
| 91 | S | 97.9 | Very high | 97.5 | Very high | 78 Ų | 78 | 57.1 Ų | 57.1 | 55% | 0.545 | 30% | 0.303 | S | S | . | . | trans | -82.3 | 128.9 | 164.4 | -177.2 | 0 | 0 | 0 | 0 | 108.6 | S12 | S12-S91 PolarHBondContact O-OG 3.38Š| ||
| 92 | H | 98.5 | Very high | 97.6 | Very high | 17 Ų | 17 | 55.8 Ų | 55.8 | 8% | 0.079 | 30% | 0.296 | C | S | . | . | trans | -130.4 | 152.7 | -177.1 | -65.9 | -79.1 | 0 | 0 | 0 | 110.6 | V11 S12 L77 L81 Q86 G90 Y117 D118 | V11-H92 WeakPolarHBondContact CA-O 3.22Å; S12-H92 PolarHBondContact N-O 2.94Å; S12-H92 PolarHBondContact OG-N 3.29Å; S12-H92 PolarHBondContact OG-O 2.83Å; L77-H92 HydrophobicContact CD2-CB 4.28Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.44Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.3Å; Q86-H92 VanDerWaalsContact CD-CE1 3.41Å; Q86-H92 PolarHBondContact NE2-CE1 3.11Å; G90-H92 PolarHBondContact O-CD2 3.41Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.21Å; H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.18Å; H92-D118 IonicContact CE1-OD2 2.88Å; H92-D118 IonicContact CG-OD1 3.57Å; H92-D118 IonicContact CG-OD2 3.48Å; H92-D118 IonicContact ND1-OD1 2.72Å; H92-D118 IonicContact ND1-OD2 3.52Å; H92-D118 PolarHBondContact ND1-OD2 3.21Å | ||
| 93 | T | 98.8 | Very high | 97.6 | Very high | 38 Ų | 38 | 48.2 Ų | 48.2 | 23% | 0.233 | 27% | 0.27 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 128.5 | -175.6 | -55.6 | 0 | 0 | 0 | 0 | 110.3 | T9 S10 V11 Q95 Y117 D118 | T9-T93 HydrophobicContact CG2-CG2 3.98Å; S10-T93 CarbonylContact O-C 3.53Å; S10-T93 WeakPolarHBondContact O-CA 3.29Å; V11-T93 HydrophobicContact CG2-CG2 4.25Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; T93-Y117 CarbonylContact O-C 3.43Å; T93-Y117 WeakPolarHBondContact O-CA 3.45Å; T93-Y117 WeakPolarHBondContact O-CD2 3.38Å; T93-D118 PolarHBondContact N-OD1 3Å; T93-D118 PolarHBondContact O-N 3.45Å |
| 94 | L | 98.8 | Very high | 97.4 | Very high | 8 Ų | 8 | 51.7 Ų | 51.7 | 4% | 0.042 | 30% | 0.302 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.2 | 127.6 | 168.6 | -176.9 | 68.9 | 0 | 0 | 0 | 108.1 | T9 S10 D73 N76 L77 Y115 Y117 | T9-L94 WeakPolarHBondContact CA-O 3.11Å; S10-L94 PolarHBondContact N-O 2.99Å; S10-L94 PolarHBondContact O-N 3.22Å; D73-L94 HydrophobicContact CB-CD2 4.21Å; N76-L94 HydrophobicContact CB-CD2 3.65Å; L77-L94 HydrophobicContact CD2-CB 3.79Å; L77-L94 HydrophobicContact CG-CB 4.19Å; L94-Y115 HydrophobicContact CD1-CD1 4.05Å; L94-Y115 HydrophobicContact CG-CD1 4.33Å; L94-Y117 HydrophobicContact CD1-CD2 4.41Å |
| 95 | Q | 98.8 | Very high | 97.2 | Very high | 79 Ų | 79 | 52.7 Ų | 52.7 | 37% | 0.369 | 31% | 0.311 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.2 | 146.3 | 177.3 | -63.5 | 172.6 | -85.5 | 0 | 0 | 109.4 | S8 T9 T93 Y115 A116 | S8-Q95 WeakPolarHBondContact O-CA 3.34Å; T9-Q95 HydrophobicContact CG2-CG 4.13Å; T93-Q95 HydrophobicContact CG2-CG 3.89Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 WeakPolarHBondContact O-CA 3.31Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.99Å; Q95-A116 PolarHBondContact O-N 3.11Å |
| 96 | M | 98.4 | Very high | 97.1 | Very high | 13 Ų | 13 | 46.1 Ų | 46.1 | 6% | 0.064 | 28% | 0.28 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136.5 | 139.2 | 173.4 | 173.4 | -133.6 | -95 | 0 | 0 | 109.4 | F7 S8 H69 F98 Q114 Y115 | F7-M96 WeakPolarHBondContact CA-O 3.39Å; S8-M96 PolarHBondContact N-O 2.8Å; S8-M96 PolarHBondContact O-N 2.93Å; H69-M96 WeakPolarHBondContact CE1-CE 3.27Å; H69-M96 WeakPolarHBondContact NE2-CE 3.32Å; M96-F98 HydrophobicContact CG-CD1 4.35Å; M96-F98 HydrophobicContact SD-CD1 3.33Å; M96-F98 WeakPolarHBondContact SD-CD1 3.4Å; M96-F98 HydrophobicContact SD-CE1 3.69Å; M96-F98 HydrophobicContact SD-CG 4.39Å; M96-Q114 VanDerWaalsContact CA-O 3.29Å; M96-Q114 WeakPolarHBondContact CA-O 3.34Å; M96-Y115 HydrophobicContact CB-CD1 3.81Å; M96-Y115 HydrophobicContact CB-CE1 3.8Å; M96-Y115 HydrophobicContact CB-CE2 4.43Å; M96-Y115 HydrophobicContact CB-CG 4.23Å; M96-Y115 HydrophobicContact CE-CE1 3.88Å; M96-Y115 HydrophobicContact CE-CE2 3.99Å; M96-Y115 WeakPolarHBondContact CE-OH 3.3Å; M96-Y115 HydrophobicContact CG-CD1 4.26Å; M96-Y115 HydrophobicContact CG-CD2 4.19Å; M96-Y115 HydrophobicContact CG-CE1 3.99Å; M96-Y115 HydrophobicContact CG-CE2 3.83Å; M96-Y115 HydrophobicContact CG-CG 4.4Å |
| 97 | M | 98.6 | Very high | 97 | Very high | 23 Ų | 23 | 51.2 Ų | 51.2 | 11% | 0.113 | 30% | 0.296 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.2 | 131.6 | 166.2 | -175.5 | -80.6 | -72 | 0 | 0 | 109.3 | Y6 F7 Y112 H113 Q114 | Y6-M97 WeakPolarHBondContact O-CA 3.47Å; F7-M97 HydrophobicContact CD1-CB 4Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.15Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.07Å; M97-Y112 HydrophobicContact CE-CD1 4.08Å; M97-Y112 HydrophobicContact CE-CG 4.02Å; M97-Y112 HydrophobicContact SD-CG 4.37Å; M97-H113 WeakPolarHBondContact O-CA 3.43Å; M97-Q114 HydrophobicContact CB-CG 4.21Å; M97-Q114 HydrophobicContact CE-CG 4.04Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3Å |
| 98 | F | 98.5 | Very high | 97.2 | Very high | 41 Ų | 41 | 50.2 Ų | 50.2 | 18% | 0.18 | 28% | 0.282 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -143.9 | 158.7 | 170.7 | 72.1 | -79.9 | 0 | 0 | 0 | 111.1 | R5 Y6 M96 Y112 H113 Y158 | R5-F98 WeakPolarHBondContact CA-O 3.1Å; Y6-F98 HydrophobicContact CD2-CD2 4.45Å; Y6-F98 HydrophobicContact CD2-CE1 4.42Å; Y6-F98 AromaticContact CD2-CE2 3.71Å; Y6-F98 HydrophobicContact CD2-CE2 3.71Å; Y6-F98 AromaticContact CD2-CZ 3.7Å; Y6-F98 HydrophobicContact CD2-CZ 3.7Å; Y6-F98 HydrophobicContact CE2-CE2 4.47Å; Y6-F98 HydrophobicContact CG-CE1 4.1Å; Y6-F98 HydrophobicContact CG-CE2 4.2Å; Y6-F98 AromaticContact CG-CZ 3.71Å; Y6-F98 HydrophobicContact CG-CZ 3.71Å; Y6-F98 PolarHBondContact N-O 3.5Å; Y6-F98 PolarHBondContact O-N 2.86Å; Y6-F98 VanDerWaalsContact O-N 3.11Å; M96-F98 HydrophobicContact CG-CD1 4.35Å; M96-F98 HydrophobicContact SD-CD1 3.33Å; M96-F98 WeakPolarHBondContact SD-CD1 3.4Å; M96-F98 HydrophobicContact SD-CE1 3.69Å; M96-F98 HydrophobicContact SD-CG 4.39Å; F98-Y112 CarbonylContact C-O 3.56Å; F98-Y112 WeakPolarHBondContact CA-O 3.44Å; F98-Y112 VanDerWaalsContact CB-O 3.28Å; F98-Y112 WeakPolarHBondContact CB-O 3.06Å; F98-H113 HydrophobicContact CB-CB 4.22Å; F98-Y158 HydrophobicContact CD2-CD1 4.48Å; F98-Y158 AromaticContact CD2-CE1 3.76Å; F98-Y158 HydrophobicContact CD2-CE1 3.76Å; F98-Y158 AromaticContact CE2-CE1 3.62Å; F98-Y158 HydrophobicContact CE2-CE1 3.62Å; F98-Y158 AromaticContact CE2-CZ 3.84Å |
| 99 | G | 98.6 | Very high | 97.4 | Very high | 0 Ų | 0 | 47.7 Ų | 47.7 | 0% | 0 | 27% | 0.273 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 156 | -175.9 | -179.3 | 0 | 0 | 0 | 0 | 0 | 113.7 | M4 G111 Y112 L159 | M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.21Å; G99-G111 CarbonylContact O-C 3.54Å; G99-G111 WeakPolarHBondContact O-CA 3.31Å; G99-Y112 PolarHBondContact N-O 2.68Å; G99-Y112 PolarHBondContact O-N 2.9Å; G99-L159 WeakPolarHBondContact O-CD2 3.42Å |
| 100 | C | 98.8 | Very high | 97.5 | Very high | 0 Ų | 0 | 48.2 Ų | 48.2 | 0% | 0 | 26% | 0.258 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -134.3 | 150.3 | -173.1 | 53.7 | 0 | 0 | 0 | 0 | 111.4 | S3 M4 F108 R110 C163 V164 | S3-C100 WeakPolarHBondContact CA-O 3.31Å; M4-C100 PolarHBondContact N-O 2.78Å; M4-C100 PolarHBondContact O-N 3.19Å; C100-F108 HydrophobicContact CB-CD2 4.34Å; C100-F108 HydrophobicContact CB-CE2 4.09Å; C100-R110 CarbonylContact C-O 3.5Å; C100-R110 WeakPolarHBondContact CA-O 3.39Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.24Å; C100-C163 PolarHBondContact N-SG 3.43Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 3.25Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.98Å; C100-V164 HydrophobicContact CB-CG2 4.42Å |
| 101 | D | 98.7 | Very high | 97.7 | Very high | 28 Ų | 28 | 47.1 Ų | 47.1 | 15% | 0.15 | 25% | 0.247 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -111.6 | 140 | 170.9 | -58.9 | -17.2 | 0 | 0 | 0 | 109.2 | H2 S3 R5 L109 R110 Y112 | H2-D101 WeakPolarHBondContact O-CA 3.49Å; S3-D101 WeakPolarHBondContact CB-OD1 3.15Å; R5-D101 IonicContact CZ-OD1 3.01Å; R5-D101 IonicContact NE-OD1 2.7Å; R5-D101 PolarHBondContact NE-OD1 3.27Å; R5-D101 IonicContact NH2-OD1 3.64Å; R5-D101 PolarHBondContact NH2-OD1 3.17Å; R5-D101 IonicContact NH2-OD2 2.96Å; R5-D101 PolarHBondContact NH2-OD2 3.13Å; D101-L109 HydrophobicContact CB-CB 4.43Å; D101-L109 PolarHBondContact O-N 2.62Å; D101-R110 HydrophobicContact CB-CB 4.4Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 2.89Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.21Å; D101-Y112 PolarHBondContact OD2-OH 2.91Å |
| 102 | V | 98.5 | Very high | 97.7 | Very high | 1 Ų | 1 | 45.3 Ų | 45.3 | 1% | 0.006 | 23% | 0.228 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -124.9 | 147 | 176.3 | -60.3 | 0 | 0 | 0 | 0 | 112 | S1 H2 R107 V164 L167 | S1-V102 WeakPolarHBondContact CA-O 3.3Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.22Å; H2-V102 HydrophobicContact CB-CG2 4.06Å; H2-V102 PolarHBondContact N-O 3.13Å; H2-V102 PolarHBondContact O-N 2.81Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; V102-V164 HydrophobicContact CG1-CB 4.49Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.28Å |
| 103 | G | 97.3 | Very high | 97.7 | Very high | 9 Ų | 9 | 44.8 Ų | 44.8 | 9% | 0.093 | 23% | 0.226 | C | C | . | . | trans | -68 | 174.1 | 173.8 | 0 | 0 | 0 | 0 | 0 | 112.2 | D105 G106 R107 | G103-D105 PolarHBondContact O-N 2.82Å; G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.06Å; G103-R107 PolarHBondContact N-O 3.41Å | ||
| 104 | S | 93.3 | Very high | 97.7 | Very high | 121 Ų | 121 | 46.5 Ų | 46.5 | 85% | 0.846 | 23% | 0.231 | S | C | * | . | T | Hydrogen-bonded Turn | trans | -62 | -23.5 | 172.4 | 48.5 | 0 | 0 | 0 | 0 | 113.1 | ||
| 105 | D | 93.9 | Very high | 97.7 | Very high | 86 Ų | 86 | 47.2 Ų | 47.2 | 46% | 0.46 | 23% | 0.233 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -85 | 5.3 | 172 | 62.1 | 4.8 | 0 | 0 | 0 | 113.4 | G103 R107 | G103-D105 PolarHBondContact O-N 2.82Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.08Å; D105-R107 IonicContact OD1-NE 3.04Å; D105-R107 IonicContact OD2-CZ 2.69Å; D105-R107 IonicContact OD2-NE 3.93Å; D105-R107 PolarHBondContact OD2-NE 3.42Å; D105-R107 IonicContact OD2-NH2 3.39Å; D105-R107 PolarHBondContact OD2-NH2 2.88Å |
| 106 | G | 94 | Very high | 97.7 | Very high | 14 Ų | 14 | 44.1 Ų | 44.1 | 14% | 0.144 | 22% | 0.222 | C | C | . | . | trans | 71.7 | 6.5 | -179.1 | 0 | 0 | 0 | 0 | 0 | 114.5 | G103 R168 | G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 3.06Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 3.46Å; G106-R168 PolarHBondContact O-NH2 2.9Å | ||
| 107 | R | 97.1 | Very high | 97.7 | Very high | 169 Ų | 169 | 44.1 Ų | 44.1 | 64% | 0.638 | 22% | 0.221 | S | C | * | . | trans | -78 | 146 | 177.8 | -71.6 | -171.4 | -80.9 | 176.1 | -6.1 | 111.3 | V102 G103 D105 L109 | V102-R107 CarbonylContact C-O 3.59Å; V102-R107 VanDerWaalsContact CA-O 3.22Å; V102-R107 WeakPolarHBondContact CA-O 3.49Å; G103-R107 PolarHBondContact N-O 3.41Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.08Å; D105-R107 IonicContact OD1-NE 3.04Å; D105-R107 IonicContact OD2-CZ 2.69Å; D105-R107 IonicContact OD2-NE 3.93Å; D105-R107 PolarHBondContact OD2-NE 3.42Å; D105-R107 IonicContact OD2-NH2 3.39Å; D105-R107 PolarHBondContact OD2-NH2 2.88Å; R107-L109 PolarHBondContact O-N 2.64Å | ||
| 108 | F | 98.4 | Very high | 97.7 | Very high | 61 Ų | 61 | 46 Ų | 46 | 27% | 0.268 | 23% | 0.232 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -55.7 | 128.9 | 175.8 | -179.1 | -97.6 | 0 | 0 | 0 | 110.9 | C100 R110 L129 L159 E160 V164 | C100-F108 HydrophobicContact CB-CD2 4.34Å; C100-F108 HydrophobicContact CB-CE2 4.09Å; F108-R110 VanDerWaalsContact CE2-C 3.49Å; F108-R110 WeakPolarHBondContact CE2-O 3.35Å; F108-L129 HydrophobicContact CE1-CD1 3.86Å; F108-L129 HydrophobicContact CZ-CD1 3.6Å; F108-L159 HydrophobicContact CE2-CB 4.36Å; F108-L159 WeakPolarHBondContact CE2-O 3.43Å; F108-E160 HydrophobicContact CD1-CG 4.35Å; F108-E160 HydrophobicContact CE1-CG 4.26Å; F108-E160 HydrophobicContact CZ-CG 4.34Å; F108-V164 HydrophobicContact CB-CG2 4.08Å; F108-V164 HydrophobicContact CD2-CG2 3.67Å; F108-V164 HydrophobicContact CG-CG2 4.36Å |
| 109 | L | 98 | Very high | 97.7 | Very high | 109 Ų | 109 | 46.9 Ų | 46.9 | 57% | 0.571 | 25% | 0.252 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -108.1 | -47.9 | 174.1 | -66.7 | -179.7 | 0 | 0 | 0 | 111.4 | D101 R107 | D101-L109 HydrophobicContact CB-CB 4.43Å; D101-L109 PolarHBondContact O-N 2.62Å; R107-L109 PolarHBondContact O-N 2.64Å |
| 110 | R | 97.9 | Very high | 97.7 | Very high | 91 Ų | 91 | 54.4 Ų | 54.4 | 34% | 0.343 | 29% | 0.285 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -157.1 | 150.4 | -171.9 | -173.8 | 165.3 | 171.3 | 144.5 | 8.9 | 111.2 | C100 D101 F108 Y112 E127 | C100-R110 CarbonylContact C-O 3.5Å; C100-R110 WeakPolarHBondContact CA-O 3.39Å; D101-R110 HydrophobicContact CB-CB 4.4Å; D101-R110 PolarHBondContact N-O 2.83Å; D101-R110 PolarHBondContact O-N 2.89Å; F108-R110 VanDerWaalsContact CE2-C 3.49Å; F108-R110 WeakPolarHBondContact CE2-O 3.35Å; R110-Y112 HydrophobicContact CB-CE2 4.34Å; R110-Y112 WeakPolarHBondContact CD-OH 3.11Å; R110-Y112 HydrophobicContact CG-CE1 4.22Å; R110-Y112 HydrophobicContact CG-CE2 3.91Å; R110-Y112 VanDerWaalsContact NE-CE1 3.27Å; R110-Y112 PolarHBondContact NE-OH 2.85Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 3.08Å; R110-E127 IonicContact NH1-OE1 2.68Å; R110-E127 PolarHBondContact NH1-OE1 3.06Å; R110-E127 IonicContact NH1-OE2 3.64Å; R110-E127 VanDerWaalsContact NH2-CD 3.35Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.95Å; R110-E127 PolarHBondContact NH2-OE1 2.89Å |
| 111 | G | 98.4 | Very high | 97.7 | Very high | 4 Ų | 4 | 60.4 Ų | 60.4 | 4% | 0.041 | 32% | 0.317 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -128 | 153.6 | 176 | 0 | 0 | 0 | 0 | 0 | 110.9 | G99 | G99-G111 CarbonylContact O-C 3.54Å; G99-G111 WeakPolarHBondContact O-CA 3.31Å |
| 112 | Y | 98.6 | Very high | 97.7 | Very high | 39 Ų | 39 | 60 Ų | 60 | 15% | 0.153 | 31% | 0.314 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133.9 | 141.1 | -178.1 | -52.2 | -96.1 | 0 | 0 | 0 | 109.3 | R5 M97 F98 G99 D101 R110 | R5-Y112 PolarHBondContact NH2-OH 2.81Å; M97-Y112 HydrophobicContact CE-CD1 4.08Å; M97-Y112 HydrophobicContact CE-CG 4.02Å; M97-Y112 HydrophobicContact SD-CG 4.37Å; F98-Y112 CarbonylContact C-O 3.56Å; F98-Y112 WeakPolarHBondContact CA-O 3.44Å; F98-Y112 VanDerWaalsContact CB-O 3.28Å; F98-Y112 WeakPolarHBondContact CB-O 3.06Å; G99-Y112 PolarHBondContact N-O 2.68Å; G99-Y112 PolarHBondContact O-N 2.9Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.21Å; D101-Y112 PolarHBondContact OD2-OH 2.91Å; R110-Y112 HydrophobicContact CB-CE2 4.34Å; R110-Y112 WeakPolarHBondContact CD-OH 3.11Å; R110-Y112 HydrophobicContact CG-CE1 4.22Å; R110-Y112 HydrophobicContact CG-CE2 3.91Å; R110-Y112 VanDerWaalsContact NE-CE1 3.27Å; R110-Y112 PolarHBondContact NE-OH 2.85Å |
| 113 | H | 98.6 | Very high | 97.7 | Very high | 7 Ų | 7 | 60.2 Ų | 60.2 | 3% | 0.032 | 31% | 0.314 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -158.1 | 102 | 167.7 | 178.5 | -88.9 | 0 | 0 | 0 | 108 | M97 F98 Y115 L125 W132 W146 Q155 | M97-H113 WeakPolarHBondContact O-CA 3.43Å; F98-H113 HydrophobicContact CB-CB 4.22Å; H113-Y115 AromaticContact CE1-CE2 3.46Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.46Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.45Å; H113-Y115 AromaticContact NE2-CE2 3.77Å; H113-L125 HydrophobicContact CB-CB 4.1Å; H113-L125 HydrophobicContact CB-CD2 4.23Å; H113-L125 WeakPolarHBondContact O-CB 3.49Å; H113-L125 PolarHBondContact O-N 3.06Å; H113-W132 AromaticContact CE1-CH2 3.82Å; H113-W132 AromaticContact ND1-CH2 3.36Å; H113-W132 WeakPolarHBondContact ND1-CH2 3.39Å; H113-W132 AromaticContact ND1-CZ3 3.5Å; H113-W146 AromaticContact CE1-CH2 3.79Å; H113-W146 AromaticContact CE1-CZ3 3.87Å; H113-Q155 PolarHBondContact CD2-OE1 3.26Å; H113-Q155 VanDerWaalsContact CD2-OE1 3.23Å |
| 114 | Q | 98.7 | Very high | 97.8 | Very high | 73 Ų | 73 | 61.2 Ų | 61.2 | 34% | 0.341 | 32% | 0.322 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -142.8 | 149 | -171.1 | 64.1 | -169.1 | 47.7 | 0 | 0 | 111.9 | M96 M97 I123 A124 | M96-Q114 VanDerWaalsContact CA-O 3.29Å; M96-Q114 WeakPolarHBondContact CA-O 3.34Å; M97-Q114 HydrophobicContact CB-CG 4.21Å; M97-Q114 HydrophobicContact CE-CG 4.04Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3Å; Q114-I123 CarbonylContact C-O 3.58Å; Q114-I123 WeakPolarHBondContact CA-O 3.4Å; Q114-A124 HydrophobicContact CB-CB 3.78Å |
| 115 | Y | 98.8 | Very high | 98 | Very high | 23 Ų | 23 | 56 Ų | 56 | 9% | 0.09 | 29% | 0.285 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -124 | 148 | 179.1 | -71.4 | -109.3 | 0 | 0 | 0 | 110.9 | L94 Q95 M96 H113 Y122 I123 W146 | L94-Y115 HydrophobicContact CD1-CD1 4.05Å; L94-Y115 HydrophobicContact CG-CD1 4.33Å; Q95-Y115 CarbonylContact O-C 3.59Å; Q95-Y115 WeakPolarHBondContact O-CA 3.31Å; M96-Y115 HydrophobicContact CB-CD1 3.81Å; M96-Y115 HydrophobicContact CB-CE1 3.8Å; M96-Y115 HydrophobicContact CB-CE2 4.43Å; M96-Y115 HydrophobicContact CB-CG 4.23Å; M96-Y115 HydrophobicContact CE-CE1 3.88Å; M96-Y115 HydrophobicContact CE-CE2 3.99Å; M96-Y115 WeakPolarHBondContact CE-OH 3.3Å; M96-Y115 HydrophobicContact CG-CD1 4.26Å; M96-Y115 HydrophobicContact CG-CD2 4.19Å; M96-Y115 HydrophobicContact CG-CE1 3.99Å; M96-Y115 HydrophobicContact CG-CE2 3.83Å; M96-Y115 HydrophobicContact CG-CG 4.4Å; H113-Y115 AromaticContact CE1-CE2 3.46Å; H113-Y115 VanDerWaalsContact CE1-CE2 3.46Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.45Å; H113-Y115 AromaticContact NE2-CE2 3.77Å; Y115-Y122 WeakPolarHBondContact O-CB 3.35Å; Y115-Y122 PolarHBondContact O-N 3.43Å; Y115-I123 HydrophobicContact CD2-CG2 4.32Å; Y115-I123 PolarHBondContact N-O 2.88Å; Y115-I123 PolarHBondContact O-N 2.88Å; Y115-W146 AromaticContact CD2-CH2 3.92Å; Y115-W146 HydrophobicContact CD2-CH2 3.92Å; Y115-W146 AromaticContact CE2-CH2 3.54Å; Y115-W146 HydrophobicContact CE2-CH2 3.54Å; Y115-W146 HydrophobicContact CE2-CZ2 4.38Å; Y115-W146 HydrophobicContact CE2-CZ3 4.42Å |
| 116 | A | 98.9 | Very high | 98.3 | Very high | 15 Ų | 15 | 56.2 Ų | 56.2 | 12% | 0.124 | 28% | 0.281 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.5 | 145.2 | 168.6 | 0 | 0 | 0 | 0 | 0 | 110.3 | Q95 K120 | Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.99Å; Q95-A116 PolarHBondContact O-N 3.11Å; A116-K120 CarbonylContact C-O 3.53Å; A116-K120 WeakPolarHBondContact CA-O 3.45Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.24Å |
| 117 | Y | 98.8 | Very high | 98.4 | Very high | 12 Ų | 12 | 61.8 Ų | 61.8 | 5% | 0.047 | 30% | 0.304 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.9 | 127 | 175.6 | -175.1 | -116.4 | 0 | 0 | 0 | 109.6 | L77 A80 Y84 Q86 H92 T93 L94 G119 K120 | L77-Y117 HydrophobicContact CD2-CE2 4.08Å; A80-Y117 HydrophobicContact CB-CD1 4.41Å; A80-Y117 HydrophobicContact CB-CD2 4.02Å; A80-Y117 HydrophobicContact CB-CE1 3.99Å; A80-Y117 HydrophobicContact CB-CE2 3.58Å; A80-Y117 HydrophobicContact CB-CG 4.42Å; Y84-Y117 AromaticContact CD2-CD1 3.76Å; Y84-Y117 HydrophobicContact CD2-CD1 3.76Å; Y84-Y117 AromaticContact CD2-CE1 3.54Å; Y84-Y117 HydrophobicContact CD2-CE1 3.54Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.43Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Q86-Y117 PolarHBondContact OE1-OH 2.9Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 WeakPolarHBondContact CB-OH 3.43Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.21Å; T93-Y117 CarbonylContact O-C 3.43Å; T93-Y117 WeakPolarHBondContact O-CA 3.45Å; T93-Y117 WeakPolarHBondContact O-CD2 3.38Å; L94-Y117 HydrophobicContact CD1-CD2 4.41Å; Y117-G119 PolarHBondContact O-N 2.86Å; Y117-K120 PolarHBondContact N-O 2.8Å; Y117-K120 PolarHBondContact O-N 2.94Å |
| 118 | D | 98.4 | Very high | 98.5 | Very high | 63 Ų | 63 | 57.3 Ų | 57.3 | 34% | 0.337 | 29% | 0.292 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 48.6 | 41.4 | -174.2 | -66.6 | -22.8 | 0 | 0 | 0 | 113.4 | H92 T93 K120 | H92-D118 WeakPolarHBondContact CA-OD1 3.41Å; H92-D118 WeakPolarHBondContact CB-OD1 3.18Å; H92-D118 IonicContact CE1-OD2 2.88Å; H92-D118 IonicContact CG-OD1 3.57Å; H92-D118 IonicContact CG-OD2 3.48Å; H92-D118 IonicContact ND1-OD1 2.72Å; H92-D118 IonicContact ND1-OD2 3.52Å; H92-D118 PolarHBondContact ND1-OD2 3.21Å; T93-D118 PolarHBondContact N-OD1 3Å; T93-D118 PolarHBondContact O-N 3.45Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.7Å |
| 119 | G | 97.9 | Very high | 98.4 | Very high | 59 Ų | 59 | 54.7 Ų | 54.7 | 61% | 0.608 | 28% | 0.281 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 77.6 | 7 | 177.3 | 0 | 0 | 0 | 0 | 0 | 115.3 | Y117 | Y117-G119 PolarHBondContact O-N 2.86Š|
| 120 | K | 98.6 | Very high | 98.4 | Very high | 159 Ų | 159 | 57.7 Ų | 57.7 | 69% | 0.691 | 29% | 0.285 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -113.6 | 143.7 | 176.3 | -62 | -179.3 | -176.7 | 177.4 | 0 | 110.7 | A116 Y117 D118 Y122 | A116-K120 CarbonylContact C-O 3.53Å; A116-K120 WeakPolarHBondContact CA-O 3.45Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.24Å; Y117-K120 PolarHBondContact N-O 2.8Å; Y117-K120 PolarHBondContact O-N 2.94Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.7Å; K120-Y122 PolarHBondContact O-N 2.88Å |
| 121 | D | 98.7 | Very high | 98.4 | Very high | 125 Ų | 125 | 54.7 Ų | 54.7 | 67% | 0.668 | 28% | 0.278 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -50.8 | 135 | 173.1 | -71.1 | -21 | 0 | 0 | 0 | 110.6 | A135 | D121-A135 HydrophobicContact CB-CB 4.37Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å |
| 122 | Y | 98.8 | Very high | 98.4 | Very high | 21 Ų | 21 | 54.5 Ų | 54.5 | 8% | 0.082 | 28% | 0.276 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.2 | -64.2 | 179.2 | -179.2 | -108 | 0 | 0 | 0 | 110.4 | Y83 Y84 Y115 K120 A135 A138 A139 T142 | Y83-Y122 WeakPolarHBondContact CD2-OH 3.41Å; Y84-Y122 HydrophobicContact CE2-CD2 4.39Å; Y84-Y122 HydrophobicContact CE2-CE2 4.03Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.38Å; Y115-Y122 WeakPolarHBondContact O-CB 3.35Å; Y115-Y122 PolarHBondContact O-N 3.43Å; K120-Y122 PolarHBondContact O-N 2.88Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.42Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 3.24Å; Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.13Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å |
| 123 | I | 98.8 | Very high | 98.4 | Very high | 4 Ų | 4 | 56.2 Ų | 56.2 | 2% | 0.021 | 29% | 0.29 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -148.4 | 140.2 | 178.9 | -161.5 | 174.1 | 0 | 0 | 0 | 110.4 | Q114 Y115 W132 T133 T142 K143 W146 | Q114-I123 CarbonylContact C-O 3.58Å; Q114-I123 WeakPolarHBondContact CA-O 3.4Å; Y115-I123 HydrophobicContact CD2-CG2 4.32Å; Y115-I123 PolarHBondContact N-O 2.88Å; Y115-I123 PolarHBondContact O-N 2.88Å; I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.24Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.25Å; I123-T133 WeakPolarHBondContact CG1-O 3.35Å; I123-T142 HydrophobicContact CD1-CG2 4.02Å; I123-K143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4.08Å; I123-W146 HydrophobicContact CG2-CZ3 3.8Å |
| 124 | A | 98.8 | Very high | 98.5 | Very high | 30 Ų | 30 | 56.7 Ų | 56.7 | 25% | 0.248 | 30% | 0.295 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136.2 | 136.6 | 180 | 0 | 0 | 0 | 0 | 0 | 111.6 | Q114 W132 T133 | Q114-A124 HydrophobicContact CB-CB 3.78Å; A124-W132 WeakPolarHBondContact O-CA 3.42Å; A124-T133 PolarHBondContact N-O 2.71Å; A124-T133 PolarHBondContact O-N 3.38Å |
| 125 | L | 98.8 | Very high | 98.4 | Very high | 13 Ų | 13 | 56 Ų | 56 | 7% | 0.068 | 30% | 0.302 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -68.6 | 128.7 | 168.1 | -173.3 | 64 | 0 | 0 | 0 | 108.3 | H113 L129 W132 A152 Q155 L159 | H113-L125 HydrophobicContact CB-CB 4.1Å; H113-L125 HydrophobicContact CB-CD2 4.23Å; H113-L125 WeakPolarHBondContact O-CB 3.49Å; H113-L125 PolarHBondContact O-N 3.06Å; L125-L129 HydrophobicContact CD2-CB 4.38Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 3.98Å; L125-W132 HydrophobicContact CB-CH2 3.99Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.15Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 3.98Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.44Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 3.93Å; L125-Q155 HydrophobicContact CD2-CB 4.06Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å |
| 126 | K | 98.6 | Very high | 98.4 | Very high | 89 Ų | 89 | 57.7 Ų | 57.7 | 39% | 0.387 | 31% | 0.313 | S | S | . | . | trans | -72.4 | 165.2 | 177.6 | -63.6 | -164.5 | -157.2 | 164.1 | 0 | 111.1 | D128 L129 S131 T133 | K126-D128 PolarHBondContact O-N 2.77Å; K126-D128 VanDerWaalsContact O-N 3.08Å; K126-L129 PolarHBondContact O-N 3.42Å; K126-S131 WeakPolarHBondContact CB-O 3.43Å; K126-S131 VanDerWaalsContact CD-OG 3.25Å; K126-S131 WeakPolarHBondContact CD-OG 3.36Å; K126-S131 WeakPolarHBondContact CE-OG 2.87Å; K126-S131 WeakPolarHBondContact CG-O 3.33Å; K126-S131 PolarHBondContact N-O 3.21Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.49Å; K126-T133 WeakPolarHBondContact CG-OG1 3.42Å | ||
| 127 | E | 97.6 | Very high | 98.4 | Very high | 132 Ų | 132 | 63.9 Ų | 63.9 | 62% | 0.617 | 34% | 0.341 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -57.5 | -23.3 | 177.6 | -65.3 | 179 | -165.6 | 0 | 0 | 113.6 | R110 L129 | R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 3.08Å; R110-E127 IonicContact NH1-OE1 2.68Å; R110-E127 PolarHBondContact NH1-OE1 3.06Å; R110-E127 IonicContact NH1-OE2 3.64Å; R110-E127 VanDerWaalsContact NH2-CD 3.35Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.95Å; R110-E127 PolarHBondContact NH2-OE1 2.89Å; E127-L129 PolarHBondContact O-N 3.22Å |
| 128 | D | 97.6 | Very high | 98.3 | Very high | 75 Ų | 75 | 63.7 Ų | 63.7 | 40% | 0.401 | 34% | 0.342 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -70 | -10.2 | 174.4 | 67.5 | 13.1 | 0 | 0 | 0 | 114 | K126 R130 S131 | K126-D128 PolarHBondContact O-N 2.77Å; K126-D128 VanDerWaalsContact O-N 3.08Å; D128-R130 WeakPolarHBondContact O-CG 3.48Å; D128-R130 PolarHBondContact O-N 3.09Å; D128-R130 VanDerWaalsContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 3.46Å; D128-S131 PolarHBondContact OD1-N 3.45Å; D128-S131 PolarHBondContact OD1-OG 2.96Å; D128-S131 PolarHBondContact OD2-OG 3.39Å |
| 129 | L | 98.1 | Very high | 98.3 | Very high | 5 Ų | 5 | 60.7 Ų | 60.7 | 3% | 0.026 | 33% | 0.326 | C | S | . | . | S | Bend | trans | 53.3 | 25.6 | -174.9 | -51 | 178.5 | 0 | 0 | 0 | 114.1 | F108 L125 K126 E127 R156 L159 E160 | F108-L129 HydrophobicContact CE1-CD1 3.86Å; F108-L129 HydrophobicContact CZ-CD1 3.6Å; L125-L129 HydrophobicContact CD2-CB 4.38Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; K126-L129 PolarHBondContact O-N 3.42Å; E127-L129 PolarHBondContact O-N 3.22Å; L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.07Å; L129-L159 HydrophobicContact CD2-CD1 4.05Å; L129-E160 HydrophobicContact CD1-CG 4.14Å |
| 130 | R | 97.7 | Very high | 98.3 | Very high | 172 Ų | 172 | 60.6 Ų | 60.6 | 65% | 0.649 | 31% | 0.31 | S | S | * | . | S | Bend | trans | -131 | -29.9 | -174.6 | -71 | 173.2 | -172.3 | -146 | 3.3 | 112.4 | D128 A152 | D128-R130 WeakPolarHBondContact O-CG 3.48Å; D128-R130 PolarHBondContact O-N 3.09Å; D128-R130 VanDerWaalsContact O-N 3.14Å; D128-R130 PolarHBondContact OD1-N 3.46Å; R130-A152 WeakPolarHBondContact O-CB 3.29Å |
| 131 | S | 97.8 | Very high | 98.3 | Very high | 28 Ų | 28 | 56.2 Ų | 56.2 | 20% | 0.196 | 29% | 0.293 | C | S | . | . | trans | -123.4 | 159.7 | -175.6 | 73.5 | 0 | 0 | 0 | 0 | 112.6 | K126 D128 | K126-S131 WeakPolarHBondContact CB-O 3.43Å; K126-S131 VanDerWaalsContact CD-OG 3.25Å; K126-S131 WeakPolarHBondContact CD-OG 3.36Å; K126-S131 WeakPolarHBondContact CE-OG 2.87Å; K126-S131 WeakPolarHBondContact CG-O 3.33Å; K126-S131 PolarHBondContact N-O 3.21Å; D128-S131 PolarHBondContact OD1-N 3.45Å; D128-S131 PolarHBondContact OD1-OG 2.96Å; D128-S131 PolarHBondContact OD2-OG 3.39Å | ||
| 132 | W | 98.8 | Very high | 98.3 | Very high | 1 Ų | 1 | 51 Ų | 51 | 0% | 0.004 | 27% | 0.266 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.4 | 141.1 | -175.9 | -58.8 | 92 | 0 | 0 | 0 | 112 | H113 I123 A124 L125 K143 W146 V151 A152 Q155 | H113-W132 AromaticContact CE1-CH2 3.82Å; H113-W132 AromaticContact ND1-CH2 3.36Å; H113-W132 WeakPolarHBondContact ND1-CH2 3.39Å; H113-W132 AromaticContact ND1-CZ3 3.5Å; I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.24Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.27Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; A124-W132 WeakPolarHBondContact O-CA 3.42Å; L125-W132 HydrophobicContact CB-CE3 3.98Å; L125-W132 HydrophobicContact CB-CH2 3.99Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.15Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 3.98Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.44Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-K143 HydrophobicContact CB-CD 4.18Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 3.48Å; W132-K143 PolarHBondContact O-NZ 2.88Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.38Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.04Å; W132-A152 HydrophobicContact CZ2-CB 4.2Å; W132-Q155 HydrophobicContact CH2-CG 4.39Å |
| 133 | T | 98.7 | Very high | 98.3 | Very high | 74 Ų | 74 | 51.9 Ų | 51.9 | 45% | 0.454 | 27% | 0.27 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -98.4 | 123.7 | 163.2 | -60.9 | 0 | 0 | 0 | 0 | 108.2 | I123 A124 K126 | I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.25Å; I123-T133 WeakPolarHBondContact CG1-O 3.35Å; A124-T133 PolarHBondContact N-O 2.71Å; A124-T133 PolarHBondContact O-N 3.38Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.49Å; K126-T133 WeakPolarHBondContact CG-OG1 3.42Å |
| 134 | A | 98.6 | Very high | 98.3 | Very high | 17 Ų | 17 | 59.1 Ų | 59.1 | 14% | 0.14 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -109 | 132.7 | 175.6 | 0 | 0 | 0 | 0 | 0 | 108.8 | A139 Q140 K143 | A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 4.2Å; A134-K143 HydrophobicContact CB-CB 4.29Å; A134-K143 HydrophobicContact CB-CD 4.2Å |
| 135 | A | 98.4 | Very high | 98.3 | Very high | 59 Ų | 59 | 63.2 Ų | 63.2 | 49% | 0.488 | 31% | 0.309 | S | S | . | . | S | Bend | trans | -75.4 | -31.3 | -172.8 | 0 | 0 | 0 | 0 | 0 | 113.4 | D121 Y122 | D121-A135 HydrophobicContact CB-CB 4.37Å; D121-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 WeakPolarHBondContact O-CB 3.33Å; Y122-A135 PolarHBondContact O-N 3.42Å |
| 136 | D | 98.2 | Very high | 98.3 | Very high | 59 Ų | 59 | 65 Ų | 65 | 32% | 0.316 | 32% | 0.315 | S | S | . | . | S | Bend | trans | -150.5 | -176.3 | -177.7 | 65.6 | 28 | 0 | 0 | 0 | 112.8 | Y84 A138 A139 Q140 | Y84-D136 WeakPolarHBondContact CE1-OD2 3.15Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 3.15Å; Y84-D136 PolarHBondContact OH-OD2 3.25Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.49Å; D136-A138 WeakPolarHBondContact OD1-CA 3.2Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 2.8Å; D136-A139 PolarHBondContact O-N 3.17Å; D136-A139 PolarHBondContact OD1-N 2.67Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 2.89Å |
| 137 | M | 97.8 | Very high | 98.3 | Very high | 144 Ų | 144 | 64.9 Ų | 64.9 | 71% | 0.709 | 32% | 0.316 | S | S | * | . | H | α-helix | trans | -64.9 | -28 | -179 | -69.3 | -58.1 | -63 | 0 | 0 | 114 | ||
| 138 | A | 97.7 | Very high | 98.3 | Very high | 8 Ų | 8 | 62.5 Ų | 62.5 | 7% | 0.066 | 32% | 0.319 | C | S | . | . | H | α-helix | trans | -71.1 | -46.8 | 174.8 | 0 | 0 | 0 | 0 | 0 | 110 | Y83 Y84 Y122 D136 Q140 I141 | Y83-A138 HydrophobicContact CD2-CB 4.37Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.43Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 3.24Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.49Å; D136-A138 WeakPolarHBondContact OD1-CA 3.2Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 2.8Å; A138-Q140 PolarHBondContact O-N 2.91Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.23Å; A138-I141 PolarHBondContact O-N 3.32Å |
| 139 | A | 98.4 | Very high | 98.3 | Very high | 0 Ų | 0 | 61.6 Ų | 61.6 | 0% | 0 | 32% | 0.321 | C | S | . | . | H | α-helix | trans | -61.5 | -30.4 | 175.1 | 0 | 0 | 0 | 0 | 0 | 113.2 | Y122 A134 D136 I141 T142 K143 | Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.38Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.13Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 3.17Å; D136-A139 PolarHBondContact OD1-N 2.67Å; A139-I141 PolarHBondContact O-N 3.08Å; A139-T142 PolarHBondContact O-N 3.24Å; A139-T142 VanDerWaalsContact O-N 3.16Å; A139-K143 PolarHBondContact O-N 3.32Å |
| 140 | Q | 98.6 | Very high | 98.3 | Very high | 58 Ų | 58 | 66.4 Ų | 66.4 | 27% | 0.271 | 34% | 0.344 | S | S | . | . | H | α-helix | trans | -60.2 | -30.9 | 172.4 | -69.3 | -70.8 | -16.5 | 0 | 0 | 112.6 | A134 D136 A138 K143 R144 | A134-Q140 HydrophobicContact CB-CG 4.2Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 3.33Å; D136-Q140 PolarHBondContact O-N 2.89Å; A138-Q140 PolarHBondContact O-N 2.91Å; Q140-K143 PolarHBondContact O-N 2.97Å; Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.22Å; Q140-R144 VanDerWaalsContact O-N 3.09Å |
| 141 | I | 98.4 | Very high | 98.3 | Very high | 66 Ų | 66 | 59.2 Ų | 59.2 | 34% | 0.338 | 32% | 0.319 | S | S | . | . | H | α-helix | trans | -66.7 | -46.2 | 175.3 | -55.4 | 171 | 0 | 0 | 0 | 109.8 | Y83 A138 A139 R144 K145 | Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.22Å; Y83-I141 HydrophobicContact CE1-CG2 3.99Å; Y83-I141 HydrophobicContact CE2-CB 4.06Å; Y83-I141 HydrophobicContact CE2-CG2 4.12Å; Y83-I141 HydrophobicContact CG-CD1 4.29Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.48Å; A138-I141 VanDerWaalsContact O-CB 3.28Å; A138-I141 WeakPolarHBondContact O-CB 3.23Å; A138-I141 PolarHBondContact O-N 3.32Å; A139-I141 PolarHBondContact O-N 3.08Å; I141-R144 PolarHBondContact O-N 2.89Å; I141-K145 PolarHBondContact O-N 3.45Å |
| 142 | T | 98.4 | Very high | 98.4 | Very high | 16 Ų | 16 | 58.2 Ų | 58.2 | 10% | 0.098 | 31% | 0.312 | C | S | . | . | H | α-helix | trans | -61.7 | -45.3 | 174.5 | -67.3 | 0 | 0 | 0 | 0 | 111.4 | Y122 I123 A139 R144 K145 W146 | Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å; I123-T142 HydrophobicContact CD1-CG2 4.02Å; A139-T142 PolarHBondContact O-N 3.24Å; A139-T142 VanDerWaalsContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 2.98Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 3.46Å; T142-K145 VanDerWaalsContact O-N 3.1Å; T142-W146 HydrophobicContact CG2-CD2 3.88Å; T142-W146 HydrophobicContact CG2-CE3 4.39Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 4.09Å; T142-W146 PolarHBondContact O-N 2.95Å |
| 143 | K | 98.7 | Very high | 98.3 | Very high | 39 Ų | 39 | 64.2 Ų | 64.2 | 17% | 0.17 | 34% | 0.34 | C | S | . | . | H | α-helix | trans | -52.5 | -51 | 177.5 | 174.6 | 171.7 | 174.8 | 173.2 | 0 | 112 | I123 W132 A134 A139 Q140 K145 W146 E147 | I123-K143 HydrophobicContact CD1-CB 3.9Å; W132-K143 HydrophobicContact CB-CD 4.18Å; W132-K143 HydrophobicContact CB-CG 4.09Å; W132-K143 WeakPolarHBondContact O-CE 3.48Å; W132-K143 PolarHBondContact O-NZ 2.88Å; A134-K143 HydrophobicContact CB-CB 4.29Å; A134-K143 HydrophobicContact CB-CD 4.2Å; A139-K143 PolarHBondContact O-N 3.32Å; Q140-K143 PolarHBondContact O-N 2.97Å; K143-K145 VanDerWaalsContact C-N 3.31Å; K143-K145 PolarHBondContact O-N 3.11Å; K143-W146 PolarHBondContact O-N 3.36Å; K143-E147 WeakPolarHBondContact CE-OE1 3.49Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 IonicContact NZ-OE1 3.27Å; K143-E147 WeakPolarHBondContact O-CB 3.45Å; K143-E147 WeakPolarHBondContact O-CG 3.23Å; K143-E147 PolarHBondContact O-N 3.32Å |
| 144 | R | 98.6 | Very high | 98.3 | Very high | 157 Ų | 157 | 66.7 Ų | 66.7 | 59% | 0.592 | 35% | 0.347 | S | S | * | . | H | α-helix | trans | -59.6 | -40.5 | 178.6 | -69.7 | 171.8 | -169.6 | 162.6 | 3.7 | 112.5 | Q140 I141 T142 A148 | Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.22Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; I141-R144 PolarHBondContact O-N 2.89Å; T142-R144 PolarHBondContact O-N 2.98Å; R144-A148 WeakPolarHBondContact O-CB 3.27Å; R144-A148 PolarHBondContact O-N 2.8Å |
| 145 | K | 98.2 | Very high | 98.3 | Very high | 115 Ų | 115 | 67.8 Ų | 67.8 | 50% | 0.5 | 35% | 0.349 | S | S | . | . | H | α-helix | trans | -64.1 | -44.9 | 176.5 | -71.3 | 177.8 | 174.1 | -177.8 | 0 | 111.4 | Y83 I141 T142 K143 A148 A149 | Y83-K145 PolarHBondContact OH-NZ 3.05Å; I141-K145 PolarHBondContact O-N 3.45Å; T142-K145 WeakPolarHBondContact O-CB 3.42Å; T142-K145 PolarHBondContact O-N 3.46Å; T142-K145 VanDerWaalsContact O-N 3.1Å; K143-K145 VanDerWaalsContact C-N 3.31Å; K143-K145 PolarHBondContact O-N 3.11Å; K145-A148 PolarHBondContact O-N 3.2Å; K145-A149 WeakPolarHBondContact O-CB 3.27Å; K145-A149 PolarHBondContact O-N 2.84Å |
| 146 | W | 98.4 | Very high | 98.3 | Very high | 50 Ų | 50 | 68.6 Ų | 68.6 | 19% | 0.189 | 34% | 0.34 | C | S | . | . | H | α-helix | trans | -70.6 | -35 | -179 | -77 | 10.5 | 0 | 0 | 0 | 113.2 | H113 Y115 I123 W132 T142 K143 A149 H150 V151 | H113-W146 AromaticContact CE1-CH2 3.79Å; H113-W146 AromaticContact CE1-CZ3 3.87Å; Y115-W146 AromaticContact CD2-CH2 3.92Å; Y115-W146 HydrophobicContact CD2-CH2 3.92Å; Y115-W146 AromaticContact CE2-CH2 3.54Å; Y115-W146 HydrophobicContact CE2-CH2 3.54Å; Y115-W146 HydrophobicContact CE2-CZ2 4.38Å; Y115-W146 HydrophobicContact CE2-CZ3 4.42Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4.08Å; I123-W146 HydrophobicContact CG2-CZ3 3.8Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.38Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.8Å; W132-W146 HydrophobicContact CE3-CZ3 3.8Å; W132-W146 AromaticContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CE3 3.55Å; W132-W146 HydrophobicContact CZ3-CH2 4.5Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.88Å; T142-W146 HydrophobicContact CG2-CE3 4.39Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 4.09Å; T142-W146 PolarHBondContact O-N 2.95Å; K143-W146 PolarHBondContact O-N 3.36Å; W146-A149 CarbonylContact O-C 3.49Å; W146-A149 PolarHBondContact O-N 2.88Å; W146-H150 PolarHBondContact O-N 3.42Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.16Å; W146-V151 HydrophobicContact CE3-CG1 4.39Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.31Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.35Å |
| 147 | E | 98.6 | Very high | 98.3 | Very high | 88 Ų | 88 | 68.9 Ų | 68.9 | 41% | 0.411 | 35% | 0.35 | S | S | . | . | H | α-helix | trans | -65 | -47.8 | 171.8 | -73.8 | 173.5 | 161.5 | 0 | 0 | 111 | K143 A149 H150 | K143-E147 WeakPolarHBondContact CE-OE1 3.49Å; K143-E147 HydrophobicContact CG-CG 4.32Å; K143-E147 IonicContact NZ-OE1 3.27Å; K143-E147 WeakPolarHBondContact O-CB 3.45Å; K143-E147 WeakPolarHBondContact O-CG 3.23Å; K143-E147 PolarHBondContact O-N 3.32Å; E147-A149 PolarHBondContact O-N 3.37Å; E147-H150 PolarHBondContact O-N 2.87Å; E147-H150 VanDerWaalsContact O-N 3.13Å |
| 148 | A | 98.4 | Very high | 98.3 | Very high | 82 Ų | 82 | 64.9 Ų | 64.9 | 68% | 0.678 | 33% | 0.327 | S | S | * | . | H | α-helix | trans | -63.1 | -29.5 | 177.3 | 0 | 0 | 0 | 0 | 0 | 113.3 | R144 K145 | R144-A148 WeakPolarHBondContact O-CB 3.27Å; R144-A148 PolarHBondContact O-N 2.8Å; K145-A148 PolarHBondContact O-N 3.2Å |
| 149 | A | 98.2 | Very high | 98.3 | Very high | 55 Ų | 55 | 64.5 Ų | 64.5 | 46% | 0.455 | 32% | 0.324 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -94.8 | 6.3 | 178.1 | 0 | 0 | 0 | 0 | 0 | 113.8 | K145 W146 E147 V151 | K145-A149 WeakPolarHBondContact O-CB 3.27Å; K145-A149 PolarHBondContact O-N 2.84Å; W146-A149 CarbonylContact O-C 3.49Å; W146-A149 PolarHBondContact O-N 2.88Å; E147-A149 PolarHBondContact O-N 3.37Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 3.34Å; A149-V151 VanDerWaalsContact O-N 3.17Å |
| 150 | H | 97.7 | Very high | 98.4 | Very high | 107 Ų | 107 | 68.4 Ų | 68.4 | 50% | 0.495 | 34% | 0.342 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 53.4 | 34.8 | 179.5 | -63 | -93.2 | 0 | 0 | 0 | 114.1 | W146 E147 A152 E153 | W146-H150 PolarHBondContact O-N 3.42Å; E147-H150 PolarHBondContact O-N 2.87Å; E147-H150 VanDerWaalsContact O-N 3.13Å; H150-A152 PolarHBondContact O-N 2.88Å; H150-E153 HydrophobicContact CB-CG 4.46Å; H150-E153 IonicContact CE1-OE1 3.66Å; H150-E153 IonicContact CG-OE1 2.73Å; H150-E153 IonicContact ND1-OE1 2.87Å; H150-E153 PolarHBondContact ND1-OE1 3.42Å; H150-E153 PolarHBondContact O-N 2.88Å; H150-E153 VanDerWaalsContact O-N 3.09Å |
| 151 | V | 98.4 | Very high | 98.3 | Very high | 20 Ų | 20 | 66.7 Ų | 66.7 | 12% | 0.121 | 34% | 0.341 | C | S | . | . | H | α-helix | trans | -60.9 | -33.2 | -175.3 | 176.8 | 0 | 0 | 0 | 0 | 111.7 | W132 W146 A149 E153 Q154 Q155 | W132-V151 HydrophobicContact CZ2-CB 4.33Å; W132-V151 HydrophobicContact CZ2-CG1 4.04Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.41Å; W146-V151 HydrophobicContact CD2-CG1 4.16Å; W146-V151 HydrophobicContact CE3-CG1 4.39Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.31Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.35Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 3.34Å; A149-V151 VanDerWaalsContact O-N 3.17Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 3.46Å; V151-Q154 PolarHBondContact O-N 3.13Å; V151-Q155 HydrophobicContact CG1-CG 4.19Å; V151-Q155 WeakPolarHBondContact O-CG 3.48Å; V151-Q155 PolarHBondContact O-N 3.16Å |
| 152 | A | 98.5 | Very high | 98.3 | Very high | 8 Ų | 8 | 67.5 Ų | 67.5 | 7% | 0.066 | 35% | 0.349 | C | S | . | . | H | α-helix | trans | -59.8 | -35.8 | 178.1 | 0 | 0 | 0 | 0 | 0 | 112.6 | L125 R130 W132 H150 Q155 R156 | L125-A152 HydrophobicContact CD1-CB 3.93Å; R130-A152 WeakPolarHBondContact O-CB 3.29Å; W132-A152 HydrophobicContact CZ2-CB 4.2Å; H150-A152 PolarHBondContact O-N 2.88Å; A152-Q155 PolarHBondContact O-N 3.31Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 3.15Å |
| 153 | E | 98.3 | Very high | 98.3 | Very high | 126 Ų | 126 | 66.8 Ų | 66.8 | 59% | 0.589 | 34% | 0.344 | S | S | * | . | H | α-helix | trans | -67.2 | -39.6 | 179.6 | -64.4 | 174.3 | -153.1 | 0 | 0 | 111.5 | H150 V151 R156 A157 | H150-E153 HydrophobicContact CB-CG 4.46Å; H150-E153 IonicContact CE1-OE1 3.66Å; H150-E153 IonicContact CG-OE1 2.73Å; H150-E153 IonicContact ND1-OE1 2.87Å; H150-E153 PolarHBondContact ND1-OE1 3.42Å; H150-E153 PolarHBondContact O-N 2.88Å; H150-E153 VanDerWaalsContact O-N 3.09Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 3.46Å; E153-R156 PolarHBondContact O-N 3.45Å; E153-A157 WeakPolarHBondContact O-CB 3.42Å; E153-A157 PolarHBondContact O-N 2.85Å |
| 154 | Q | 97.3 | Very high | 98.3 | Very high | 126 Ų | 126 | 65.1 Ų | 65.1 | 59% | 0.589 | 34% | 0.337 | S | S | * | . | H | α-helix | trans | -65.7 | -45.5 | 175.6 | -59.6 | 176.5 | 22.3 | 0 | 0 | 111.3 | V151 R156 A157 Y158 | V151-Q154 PolarHBondContact O-N 3.13Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.17Å; Q154-A157 PolarHBondContact O-N 2.93Å; Q154-Y158 PolarHBondContact O-N 3.16Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å |
| 155 | Q | 98.2 | Very high | 98.3 | Very high | 40 Ų | 40 | 62.2 Ų | 62.2 | 19% | 0.187 | 33% | 0.333 | C | S | . | . | H | α-helix | trans | -63.9 | -41.9 | 177.7 | -63.7 | -50.7 | -41.6 | 0 | 0 | 111.3 | H113 L125 W132 V151 A152 A157 Y158 L159 | H113-Q155 PolarHBondContact CD2-OE1 3.26Å; H113-Q155 VanDerWaalsContact CD2-OE1 3.23Å; L125-Q155 HydrophobicContact CD2-CB 4.06Å; W132-Q155 HydrophobicContact CH2-CG 4.39Å; V151-Q155 HydrophobicContact CG1-CG 4.19Å; V151-Q155 WeakPolarHBondContact O-CG 3.48Å; V151-Q155 PolarHBondContact O-N 3.16Å; A152-Q155 PolarHBondContact O-N 3.31Å; Q155-A157 PolarHBondContact O-N 3.05Å; Q155-Y158 PolarHBondContact O-N 3.2Å; Q155-L159 WeakPolarHBondContact O-CB 3.31Å; Q155-L159 WeakPolarHBondContact O-CG 2.97Å; Q155-L159 PolarHBondContact O-N 3.37Å |
| 156 | R | 98.5 | Very high | 98.3 | Very high | 77 Ų | 77 | 57.4 Ų | 57.4 | 29% | 0.291 | 32% | 0.317 | S | S | . | . | H | α-helix | trans | -59.4 | -46.3 | 175.3 | -176.6 | 174.2 | 179.9 | -138.7 | -15.8 | 112.1 | L129 A152 E153 Q154 Y158 L159 E160 | L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.07Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 3.15Å; E153-R156 PolarHBondContact O-N 3.45Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.17Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.33Å; R156-L159 PolarHBondContact O-N 2.92Å; R156-E160 HydrophobicContact CG-CG 4.16Å; R156-E160 IonicContact CZ-OE1 2.82Å; R156-E160 IonicContact CZ-OE2 3.29Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.6Å; R156-E160 PolarHBondContact NE-OE1 3.45Å; R156-E160 IonicContact NE-OE2 3.69Å; R156-E160 PolarHBondContact NE-OE2 3.24Å; R156-E160 IonicContact NH2-OE1 3.82Å; R156-E160 PolarHBondContact NH2-OE1 2.9Å; R156-E160 IonicContact NH2-OE2 3.87Å; R156-E160 PolarHBondContact NH2-OE2 3.36Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 2.88Å |
| 157 | A | 98.5 | Very high | 98.3 | Very high | 64 Ų | 64 | 55 Ų | 55 | 53% | 0.529 | 31% | 0.308 | S | S | . | . | H | α-helix | trans | -60.1 | -41.4 | 178.2 | 0 | 0 | 0 | 0 | 0 | 112.2 | E153 Q154 Q155 G161 | E153-A157 WeakPolarHBondContact O-CB 3.42Å; E153-A157 PolarHBondContact O-N 2.85Å; Q154-A157 PolarHBondContact O-N 2.93Å; Q155-A157 PolarHBondContact O-N 3.05Å; A157-G161 PolarHBondContact O-N 3.14Å; A157-G161 VanDerWaalsContact O-N 3.13Å |
| 158 | Y | 98.3 | Very high | 98.3 | Very high | 61 Ų | 61 | 56.1 Ų | 56.1 | 24% | 0.239 | 31% | 0.308 | C | S | . | . | I | π-helix | trans | -65.2 | -47.8 | 174.3 | 174.3 | -93.5 | 0 | 0 | 0 | 112.1 | F98 Q154 Q155 R156 G161 T162 C163 | F98-Y158 HydrophobicContact CD2-CD1 4.48Å; F98-Y158 AromaticContact CD2-CE1 3.76Å; F98-Y158 HydrophobicContact CD2-CE1 3.76Å; F98-Y158 AromaticContact CE2-CE1 3.62Å; F98-Y158 HydrophobicContact CE2-CE1 3.62Å; F98-Y158 AromaticContact CE2-CZ 3.84Å; Q154-Y158 PolarHBondContact O-N 3.16Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å; Q155-Y158 PolarHBondContact O-N 3.2Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 3.33Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.44Å; Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.7Å; Y158-T162 PolarHBondContact O-N 2.64Å; Y158-T162 VanDerWaalsContact O-N 3.11Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.39Å; Y158-C163 PolarHBondContact O-N 2.74Å |
| 159 | L | 98.8 | Very high | 98.2 | Very high | 0 Ų | 0 | 58.1 Ų | 58.1 | 0% | 0 | 30% | 0.298 | C | S | . | . | I | π-helix | trans | -68.9 | -40.1 | -174.1 | -70.3 | 170.8 | 0 | 0 | 0 | 112.9 | G99 F108 L125 L129 Q155 R156 V164 | G99-L159 WeakPolarHBondContact O-CD2 3.42Å; F108-L159 HydrophobicContact CE2-CB 4.36Å; F108-L159 WeakPolarHBondContact CE2-O 3.43Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å; L129-L159 HydrophobicContact CD2-CD1 4.05Å; Q155-L159 WeakPolarHBondContact O-CB 3.31Å; Q155-L159 WeakPolarHBondContact O-CG 2.97Å; Q155-L159 PolarHBondContact O-N 3.37Å; R156-L159 PolarHBondContact O-N 2.92Å; L159-V164 WeakPolarHBondContact O-CG2 3.11Å |
| 160 | E | 98.5 | Very high | 98.2 | Very high | 81 Ų | 81 | 56 Ų | 56 | 38% | 0.379 | 28% | 0.279 | S | S | . | . | I | π-helix | trans | -80 | -22.8 | 178 | -67.9 | -179.8 | 168.7 | 0 | 0 | 112.6 | F108 L129 R156 | F108-E160 HydrophobicContact CD1-CG 4.35Å; F108-E160 HydrophobicContact CE1-CG 4.26Å; F108-E160 HydrophobicContact CZ-CG 4.34Å; L129-E160 HydrophobicContact CD1-CG 4.14Å; R156-E160 HydrophobicContact CG-CG 4.16Å; R156-E160 IonicContact CZ-OE1 2.82Å; R156-E160 IonicContact CZ-OE2 3.29Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.6Å; R156-E160 PolarHBondContact NE-OE1 3.45Å; R156-E160 IonicContact NE-OE2 3.69Å; R156-E160 PolarHBondContact NE-OE2 3.24Å; R156-E160 IonicContact NH2-OE1 3.82Å; R156-E160 PolarHBondContact NH2-OE1 2.9Å; R156-E160 IonicContact NH2-OE2 3.87Å; R156-E160 PolarHBondContact NH2-OE2 3.36Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 2.88Å |
| 161 | G | 98.3 | Very high | 98.2 | Very high | 23 Ų | 23 | 51.7 Ų | 51.7 | 24% | 0.237 | 26% | 0.259 | C | S | . | . | I | π-helix | trans | -109.6 | -93.5 | -178.1 | 0 | 0 | 0 | 0 | 0 | 112.8 | A157 Y158 C163 V164 D165 | A157-G161 PolarHBondContact O-N 3.14Å; A157-G161 VanDerWaalsContact O-N 3.13Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.44Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3Å; G161-C163 VanDerWaalsContact O-N 3.11Å; G161-V164 PolarHBondContact O-N 3.48Å; G161-D165 PolarHBondContact O-N 3.35Å |
| 162 | T | 98.1 | Very high | 98.2 | Very high | 83 Ų | 83 | 56.7 Ų | 56.7 | 51% | 0.509 | 28% | 0.281 | S | S | . | . | I | π-helix | trans | -50.6 | -40.7 | -171.9 | -52 | 0 | 0 | 0 | 0 | 113.9 | Y158 G166 | Y158-T162 HydrophobicContact CD2-CG2 3.98Å; Y158-T162 HydrophobicContact CE2-CG2 3.7Å; Y158-T162 PolarHBondContact O-N 2.64Å; Y158-T162 VanDerWaalsContact O-N 3.11Å; T162-G166 PolarHBondContact O-N 3.28Å |
| 163 | C | 98.6 | Very high | 98.1 | Very high | 0 Ų | 0 | 58.7 Ų | 58.7 | 0% | 0 | 29% | 0.291 | C | S | . | . | H | α-helix | trans | -64.4 | -48.3 | 178.2 | -173.8 | 0 | 0 | 0 | 0 | 111.6 | M4 C100 Y158 G161 G166 L167 | M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.24Å; C100-C163 PolarHBondContact N-SG 3.43Å; C100-C163 WeakPolarHBondContact SG-CB 3.38Å; C100-C163 PolarHBondContact SG-O 3.25Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.98Å; Y158-C163 HydrophobicContact CD1-CB 4.26Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.39Å; Y158-C163 PolarHBondContact O-N 2.74Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3Å; G161-C163 VanDerWaalsContact O-N 3.11Å; C163-G166 PolarHBondContact O-N 3.4Å; C163-L167 WeakPolarHBondContact O-CB 3.42Å; C163-L167 PolarHBondContact O-N 3.12Å |
| 164 | V | 98.6 | Very high | 98 | Very high | 4 Ų | 4 | 52.8 Ų | 52.8 | 2% | 0.024 | 26% | 0.264 | C | S | . | . | H | α-helix | trans | -65.6 | -43.6 | -179.8 | 172.6 | 0 | 0 | 0 | 0 | 111 | C100 V102 F108 L159 G161 L167 R168 | C100-V164 HydrophobicContact CB-CG2 4.42Å; V102-V164 HydrophobicContact CG1-CB 4.49Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 4.06Å; F108-V164 HydrophobicContact CB-CG2 4.08Å; F108-V164 HydrophobicContact CD2-CG2 3.67Å; F108-V164 HydrophobicContact CG-CG2 4.36Å; L159-V164 WeakPolarHBondContact O-CG2 3.11Å; G161-V164 PolarHBondContact O-N 3.48Å; V164-L167 PolarHBondContact O-N 2.94Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.43Å; V164-R168 PolarHBondContact O-N 3.03Å |
| 165 | D | 98.3 | Very high | 97.9 | Very high | 96 Ų | 96 | 52 Ų | 52 | 51% | 0.513 | 26% | 0.258 | S | S | . | . | H | α-helix | trans | -65.1 | -42.9 | 179.1 | -69.2 | -24.1 | 0 | 0 | 0 | 111.5 | G161 R168 R169 | G161-D165 PolarHBondContact O-N 3.35Å; D165-R168 PolarHBondContact O-N 3.4Å; D165-R168 IonicContact OD1-NH1 2.66Å; D165-R169 WeakPolarHBondContact O-CB 3.48Å; D165-R169 PolarHBondContact O-N 2.9Å |
| 166 | G | 97.7 | Very high | 97.7 | Very high | 15 Ų | 15 | 58.6 Ų | 58.6 | 16% | 0.155 | 29% | 0.289 | C | S | . | . | H | α-helix | trans | -60.4 | -48.9 | 173.5 | 0 | 0 | 0 | 0 | 0 | 112.1 | T162 C163 R168 R169 Y170 | T162-G166 PolarHBondContact O-N 3.28Å; C163-G166 PolarHBondContact O-N 3.4Å; G166-R168 PolarHBondContact O-N 3.27Å; G166-R169 WeakPolarHBondContact O-CB 3.29Å; G166-R169 PolarHBondContact O-N 2.05Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.2Å; G166-Y170 PolarHBondContact O-N 2.88Å |
| 167 | L | 98.6 | Very high | 97.4 | Very high | 0 Ų | 0 | 57.1 Ų | 57.1 | 0% | 0 | 29% | 0.288 | C | S | . | . | H | α-helix | trans | -59.5 | -45 | 178.2 | 175.5 | 54 | 0 | 0 | 0 | 111.8 | H2 M4 V27 V102 C163 V164 R169 Y170 L171 | H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.43Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.17Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.42Å; M4-L167 HydrophobicContact SD-CB 4.5Å; V27-L167 HydrophobicContact CB-CD1 4.47Å; V27-L167 HydrophobicContact CG1-CD1 3.56Å; V27-L167 HydrophobicContact CG2-CD1 4.18Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.28Å; C163-L167 WeakPolarHBondContact O-CB 3.42Å; C163-L167 PolarHBondContact O-N 3.12Å; V164-L167 PolarHBondContact O-N 2.94Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.11Å; L167-Y170 PolarHBondContact O-N 2.77Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.87Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 HydrophobicContact CG-CG 4.42Å; L167-L171 WeakPolarHBondContact O-CB 3.09Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 2.9Å |
| 168 | R | 97.9 | Very high | 97.2 | Very high | 110 Ų | 110 | 54.2 Ų | 54.2 | 42% | 0.415 | 26% | 0.264 | S | S | . | . | H | α-helix | trans | -60.2 | -44.2 | 176.3 | -73.7 | 173.2 | -178 | 170.2 | -0.6 | 112 | G106 V164 D165 G166 Y170 L171 E172 | G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 3.46Å; G106-R168 PolarHBondContact O-NH2 2.9Å; V164-R168 VanDerWaalsContact O-CG 3.32Å; V164-R168 WeakPolarHBondContact O-CG 3.43Å; V164-R168 PolarHBondContact O-N 3.03Å; D165-R168 PolarHBondContact O-N 3.4Å; D165-R168 IonicContact OD1-NH1 2.66Å; G166-R168 PolarHBondContact O-N 3.27Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.48Å; R168-L171 PolarHBondContact O-N 3.26Å; R168-E172 PolarHBondContact O-N 2.83Å; R168-E172 VanDerWaalsContact O-N 3.11Å |
| 169 | R | 97.5 | Very high | 96.9 | Very high | 124 Ų | 124 | 55.4 Ų | 55.4 | 47% | 0.468 | 27% | 0.272 | S | S | . | . | H | α-helix | trans | -59.5 | -45.8 | 176 | -177.6 | 178.9 | -175.5 | -156.5 | -8.3 | 111.1 | E54 D165 G166 L167 E172 N173 | E54-R169 IonicContact OE1-CZ 2.74Å; E54-R169 IonicContact OE1-NE 2.71Å; E54-R169 PolarHBondContact OE1-NE 3.18Å; E54-R169 IonicContact OE1-NH1 2.77Å; E54-R169 PolarHBondContact OE1-NH1 3.48Å; E54-R169 IonicContact OE1-NH2 3.4Å; E54-R169 PolarHBondContact OE1-NH2 3.01Å; E54-R169 IonicContact OE2-CZ 3.17Å; E54-R169 IonicContact OE2-NH1 3.28Å; E54-R169 PolarHBondContact OE2-NH1 2.93Å; E54-R169 IonicContact OE2-NH2 3.5Å; E54-R169 PolarHBondContact OE2-NH2 2.98Å; D165-R169 WeakPolarHBondContact O-CB 3.48Å; D165-R169 PolarHBondContact O-N 2.9Å; G166-R169 WeakPolarHBondContact O-CB 3.29Å; G166-R169 PolarHBondContact O-N 2.05Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.11Å; R169-E172 PolarHBondContact O-N 2.94Å; R169-N173 WeakPolarHBondContact O-CB 3.28Å; R169-N173 PolarHBondContact O-N 3.11Å; R169-N173 PolarHBondContact O-ND2 3.42Å; R169-N173 PolarHBondContact O-OD1 3.03Å |
| 170 | Y | 98.1 | Very high | 96.7 | Very high | 12 Ų | 12 | 59.2 Ų | 59.2 | 5% | 0.047 | 29% | 0.286 | C | S | . | . | H | α-helix | trans | -67.5 | -37.9 | 179.8 | -59.3 | -27.3 | 0 | 0 | 0 | 112.9 | M4 V27 F32 W50 I51 Y58 G166 L167 R168 E172 N173 G174 L178 | M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å; V27-Y170 HydrophobicContact CG2-CD2 4.11Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CE2-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CD2 4.41Å; F32-Y170 AromaticContact CZ-CE2 3.99Å; F32-Y170 HydrophobicContact CZ-CE2 3.99Å; W50-Y170 HydrophobicContact CE3-CD1 4.39Å; W50-Y170 HydrophobicContact CE3-CG 4.49Å; W50-Y170 HydrophobicContact CH2-CD2 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.16Å; W50-Y170 AromaticContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD1 3.76Å; W50-Y170 HydrophobicContact CZ3-CD2 4.25Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; I51-Y170 HydrophobicContact CD1-CD1 3.85Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 2.62Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.2Å; G166-Y170 PolarHBondContact O-N 2.88Å; L167-Y170 PolarHBondContact O-N 2.77Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.48Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 2.9Å; Y170-N173 PolarHBondContact O-N 3.47Å; Y170-G174 PolarHBondContact O-N 2.84Å; Y170-L178 WeakPolarHBondContact O-CD1 3.47Å |
| 171 | L | 97.9 | Very high | 96.6 | Very high | 15 Ų | 15 | 58 Ų | 58 | 8% | 0.079 | 29% | 0.285 | C | S | . | . | H | α-helix | trans | -63.7 | -34.2 | 174.7 | -72.2 | 169.2 | 0 | 0 | 0 | 112.9 | H2 V27 L167 R168 K175 L178 Q179 | H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 4.01Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.5Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.31Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.87Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 HydrophobicContact CG-CG 4.42Å; L167-L171 WeakPolarHBondContact O-CB 3.09Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.33Å; L167-L171 PolarHBondContact O-N 2.9Å; R168-L171 PolarHBondContact O-N 3.26Å; L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.42Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 2.89Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å; L171-Q179 PolarHBondContact O-NE2 3.34Å |
| 172 | E | 97.2 | Very high | 96.6 | Very high | 125 Ų | 125 | 59.2 Ų | 59.2 | 58% | 0.584 | 29% | 0.286 | S | S | * | . | H | α-helix | trans | -73.5 | -48.3 | 174.2 | -172.9 | 59.5 | -154.8 | 0 | 0 | 110.9 | R168 R169 Y170 G174 K175 | R168-E172 PolarHBondContact O-N 2.83Å; R168-E172 VanDerWaalsContact O-N 3.11Å; R169-E172 PolarHBondContact O-N 2.94Å; Y170-E172 VanDerWaalsContact C-N 3.3Å; Y170-E172 PolarHBondContact O-N 2.9Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 3.11Å; E172-K175 WeakPolarHBondContact O-CB 3.14Å; E172-K175 PolarHBondContact O-N 3.4Å |
| 173 | N | 97.2 | Very high | 96.6 | Very high | 51 Ų | 51 | 58.4 Ų | 58.4 | 27% | 0.273 | 28% | 0.282 | S | S | . | . | H | α-helix | trans | -59.4 | -42.3 | 179 | -67.5 | -8.5 | 0 | 0 | 0 | 112.7 | W50 Q53 R169 Y170 | W50-N173 HydrophobicContact CB-CB 4.4Å; Q53-N173 VanDerWaalsContact NE2-CB 3.26Å; Q53-N173 PolarHBondContact NE2-ND2 3.21Å; Q53-N173 PolarHBondContact NE2-OD1 3.45Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.08Å; R169-N173 WeakPolarHBondContact O-CB 3.28Å; R169-N173 PolarHBondContact O-N 3.11Å; R169-N173 PolarHBondContact O-ND2 3.42Å; R169-N173 PolarHBondContact O-OD1 3.03Å; Y170-N173 PolarHBondContact O-N 3.47Å |
| 174 | G | 96.8 | Very high | 96.6 | Very high | 2 Ų | 2 | 58.8 Ų | 58.8 | 2% | 0.021 | 28% | 0.284 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -101.4 | 17.3 | -174.8 | 0 | 0 | 0 | 0 | 0 | 114 | Y170 E172 E176 T177 L178 | Y170-G174 PolarHBondContact O-N 2.84Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 3.11Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.46Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 PolarHBondContact O-N 3.03Å; G174-T177 PolarHBondContact O-OG1 3.43Å; G174-L178 PolarHBondContact O-N 2.95Å |
| 175 | K | 95.4 | Very high | 96.6 | Very high | 108 Ų | 108 | 66.2 Ų | 66.2 | 47% | 0.47 | 32% | 0.316 | S | S | . | . | H | α-helix | trans | -47.8 | -43.5 | -170.2 | -178.5 | 171.4 | -174.4 | 175.2 | 0 | 114.4 | L171 E172 T177 Q179 | L171-K175 VanDerWaalsContact O-CA 3.27Å; L171-K175 WeakPolarHBondContact O-CA 3.42Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 2.89Å; E172-K175 WeakPolarHBondContact O-CB 3.14Å; E172-K175 PolarHBondContact O-N 3.4Å; K175-T177 PolarHBondContact O-N 3.41Å; K175-Q179 HydrophobicContact CG-CG 4.42Å; K175-Q179 WeakPolarHBondContact O-CB 3.21Å; K175-Q179 PolarHBondContact O-N 2.98Å |
| 176 | E | 92.2 | Very high | 96.6 | Very high | 180 Ų | 180 | 63.3 Ų | 63.3 | 84% | 0.841 | 30% | 0.302 | S | S | * | . | H | α-helix | trans | -63.3 | -25.1 | 180 | -62.6 | -174.7 | 167.1 | 0 | 0 | 113.6 | G174 | G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.46Å; G174-E176 VanDerWaalsContact O-N 3.11Å |
| 177 | T | 92.6 | Very high | 96.5 | Very high | 45 Ų | 45 | 66.4 Ų | 66.4 | 28% | 0.276 | 31% | 0.312 | S | S | . | . | H | α-helix | trans | -107 | -40.9 | -177.7 | 55.9 | 0 | 0 | 0 | 0 | 113.3 | G174 K175 R180 | G174-T177 PolarHBondContact O-N 3.03Å; G174-T177 PolarHBondContact O-OG1 3.43Å; K175-T177 PolarHBondContact O-N 3.41Å; T177-R180 VanDerWaalsContact O-CG 3.32Å; T177-R180 WeakPolarHBondContact O-CG 3.18Å |
| 178 | L | 94.5 | Very high | 96.5 | Very high | 3 Ų | 3 | 68 Ų | 68 | 2% | 0.016 | 32% | 0.32 | C | S | . | . | H | α-helix | trans | -85.3 | -27.5 | -173.3 | -63.3 | 174.1 | 0 | 0 | 0 | 112.8 | V27 T30 W50 Y170 L171 G174 | V27-L178 HydrophobicContact CB-CD1 4.26Å; V27-L178 HydrophobicContact CB-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.01Å; V27-L178 HydrophobicContact CG1-CG 4.46Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; W50-L178 HydrophobicContact CD2-CD1 4.36Å; W50-L178 HydrophobicContact CH2-CD1 4.34Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.07Å; W50-L178 HydrophobicContact CZ2-CG 4.35Å; Y170-L178 WeakPolarHBondContact O-CD1 3.47Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.39Å; G174-L178 PolarHBondContact O-N 2.95Å |
| 179 | Q | 93.1 | Very high | 96.4 | Very high | 87 Ų | 87 | 64.3 Ų | 64.3 | 41% | 0.407 | 31% | 0.31 | S | S | . | . | S | Bend | trans | -102 | 12.6 | 177.1 | -55.3 | -179.2 | 28.2 | 0 | 0 | 111.9 | L171 K175 | L171-Q179 PolarHBondContact O-NE2 3.34Å; K175-Q179 HydrophobicContact CG-CG 4.42Å; K175-Q179 WeakPolarHBondContact O-CB 3.21Å; K175-Q179 PolarHBondContact O-N 2.98Å |
| 180 | R | 94.1 | Very high | 96.4 | Very high | 79 Ų | 79 | 60.8 Ų | 60.8 | 30% | 0.298 | 30% | 0.299 | S | S | . | . | trans | -79.9 | 153.8 | 172.2 | 88.7 | -175 | 178.1 | -151.4 | -6.4 | 109.9 | T177 D182 Y208 | T177-R180 VanDerWaalsContact O-CG 3.32Å; T177-R180 WeakPolarHBondContact O-CG 3.18Å; R180-D182 WeakPolarHBondContact CD-OD2 3.38Å; R180-D182 IonicContact CZ-OD2 3.08Å; R180-D182 IonicContact NE-OD2 2.62Å; R180-D182 PolarHBondContact NE-OD2 3.05Å; R180-D182 IonicContact NH2-OD2 3.05Å; R180-Y208 HydrophobicContact CG-CD1 4.07Å; R180-Y208 WeakPolarHBondContact O-CD1 3.37Å | ||
| 181 | T | 95.6 | Very high | 96.4 | Very high | 56 Ų | 56 | 64.1 Ų | 64.1 | 34% | 0.344 | 32% | 0.315 | S | S | . | . | trans | -136 | 113.6 | 170.2 | -39.5 | 0 | 0 | 0 | 0 | 108 | P183 Y208 E263 | T181-P183 WeakPolarHBondContact O-CD 3.03Å; T181-Y208 WeakPolarHBondContact CA-O 3.48Å; T181-Y208 WeakPolarHBondContact CG2-O 3.35Å; T181-E263 HydrophobicContact CG2-CB 4.13Å; T181-E263 HydrophobicContact CG2-CG 4.28Å | ||
| 182 | D | 97.7 | Very high | 96.3 | Very high | 49 Ų | 49 | 68.1 Ų | 68.1 | 26% | 0.262 | 34% | 0.342 | S | S | . | . | B | Isolated β-bridge | trans | -98.1 | 112.1 | -178.1 | -61.5 | -43.6 | 0 | 0 | 0 | 107.9 | R180 F207 Y208 H262 | R180-D182 WeakPolarHBondContact CD-OD2 3.38Å; R180-D182 IonicContact CZ-OD2 3.08Å; R180-D182 IonicContact NE-OD2 2.62Å; R180-D182 PolarHBondContact NE-OD2 3.05Å; R180-D182 IonicContact NH2-OD2 3.05Å; D182-F207 WeakPolarHBondContact O-CA 3.47Å; D182-F207 WeakPolarHBondContact O-CB 3.46Å; D182-Y208 PolarHBondContact N-O 2.92Å; D182-Y208 PolarHBondContact O-N 3.18Å; D182-Y208 VanDerWaalsContact O-N 3.11Å; D182-H262 PolarHBondContact O-CE1 3.09Å |
| 183 | P | 98.3 | Very high | 96.2 | Very high | 65 Ų | 65 | 66.7 Ų | 66.7 | 42% | 0.422 | 34% | 0.337 | S | S | . | . | trans | -68.4 | 147.1 | 179.9 | 25.7 | -32.5 | 0 | 0 | 0 | 111.6 | T181 K185 L265 | T181-P183 WeakPolarHBondContact O-CD 3.03Å; P183-K185 PolarHBondContact O-N 3Å; P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.42Å | ||
| 184 | P | 98.6 | Very high | 96.1 | Very high | 9 Ų | 9 | 66.8 Ų | 66.8 | 6% | 0.058 | 34% | 0.341 | C | S | . | . | trans | -64.8 | 131.2 | 178.9 | 27.3 | -35.3 | 0 | 0 | 0 | 111.6 | T186 A204 F207 I212 V260 H262 L265 | P184-T186 HydrophobicContact CB-CG2 4.03Å; P184-T186 HydrophobicContact CG-CG2 4.23Å; P184-T186 PolarHBondContact O-N 2.82Å; P184-A204 HydrophobicContact CB-CB 3.81Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.96Å; P184-F207 HydrophobicContact CB-CG 4.2Å; P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.01Å; P184-V260 HydrophobicContact CG-CG1 3.9Å; P184-H262 HydrophobicContact CG-CB 4.03Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.26Å | ||
| 185 | K | 98.6 | Very high | 95.9 | Very high | 159 Ų | 159 | 73.9 Ų | 73.9 | 69% | 0.691 | 38% | 0.379 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -76.6 | 112.3 | 162.7 | -65.3 | 174.1 | -173.6 | 168.7 | 0 | 107.5 | P183 L205 | P183-K185 PolarHBondContact O-N 3Å; K185-L205 PolarHBondContact N-O 2.67Å; K185-L205 PolarHBondContact O-N 3.37Å |
| 186 | T | 98.4 | Very high | 95.9 | Very high | 36 Ų | 36 | 75.7 Ų | 75.7 | 22% | 0.221 | 39% | 0.389 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -108.3 | 142.2 | -174.4 | 57.2 | 0 | 0 | 0 | 0 | 111.8 | P184 W203 A204 V260 L269 L271 | P184-T186 HydrophobicContact CB-CG2 4.03Å; P184-T186 HydrophobicContact CG-CG2 4.23Å; P184-T186 PolarHBondContact O-N 2.82Å; T186-W203 WeakPolarHBondContact CA-O 3.19Å; T186-W203 WeakPolarHBondContact CB-O 3.46Å; T186-A204 HydrophobicContact CG2-CB 4.37Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.11Å; T186-V260 HydrophobicContact CG2-CG2 3.99Å; T186-L269 HydrophobicContact CG2-CD1 4.3Å; T186-L271 HydrophobicContact CG2-CD1 4.23Å |
| 187 | H | 97.1 | Very high | 96.2 | Very high | 80 Ų | 80 | 71.4 Ų | 71.4 | 37% | 0.37 | 37% | 0.369 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -155.5 | 164.3 | 171.8 | 67.8 | -77.9 | 0 | 0 | 0 | 109.8 | W203 | H187-W203 AromaticContact CD2-CD1 4Å; H187-W203 WeakPolarHBondContact CE1-CB 3.43Å; H187-W203 AromaticContact CE1-CD1 3.84Å; H187-W203 AromaticContact CE1-CG 3.58Å; H187-W203 PolarHBondContact N-O 3.48Å; H187-W203 AromaticContact NE2-CD1 3.45Å; H187-W203 AromaticContact NE2-CG 3.67Å; H187-W203 PolarHBondContact O-N 2.83Å |
| 188 | M | 96.9 | Very high | 96.4 | Very high | 32 Ų | 32 | 69.3 Ų | 69.3 | 16% | 0.158 | 36% | 0.356 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115 | 147 | 176.9 | -76 | -177.6 | 45.9 | 0 | 0 | 111.1 | L200 R201 W216 L271 W273 | M188-L200 HydrophobicContact CE-CD1 4.36Å; M188-L200 HydrophobicContact CE-CD2 4.33Å; M188-R201 WeakPolarHBondContact CA-O 3.22Å; M188-W216 HydrophobicContact CE-CH2 3.51Å; M188-W216 HydrophobicContact CE-CZ2 4.42Å; M188-W216 HydrophobicContact CE-CZ3 4.28Å; M188-W216 HydrophobicContact SD-CH2 4.01Å; M188-L271 HydrophobicContact CG-CB 4.32Å; M188-L271 HydrophobicContact SD-CB 3.77Å; M188-W273 HydrophobicContact CE-CB 3.54Å |
| 189 | T | 97.5 | Very high | 96.6 | Very high | 34 Ų | 34 | 70.1 Ų | 70.1 | 21% | 0.209 | 36% | 0.361 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.8 | 140.8 | 174.9 | 53.7 | 0 | 0 | 0 | 0 | 109 | H191 R201 W203 | T189-H191 VanDerWaalsContact CB-CE1 3.47Å; T189-H191 WeakPolarHBondContact CB-CE1 3.45Å; T189-H191 PolarHBondContact OG1-CE1 3.21Å; T189-R201 PolarHBondContact N-O 3.23Å; T189-R201 PolarHBondContact O-N 2.69Å; T189-R201 WeakPolarHBondContact OG1-CB 3.28Å; T189-R201 PolarHBondContact OG1-O 3.4Å; T189-W203 PolarHBondContact OG1-NE1 3.3Å |
| 190 | H | 97.4 | Very high | 96.8 | Very high | 50 Ų | 50 | 66 Ų | 66 | 23% | 0.231 | 34% | 0.342 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.4 | 124.9 | -177.9 | 169.4 | -90.9 | 0 | 0 | 0 | 109 | A198 T199 L200 E253 W273 | H190-A198 WeakPolarHBondContact NE2-CB 3.11Å; H190-T199 WeakPolarHBondContact CA-O 3.35Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; H190-E253 IonicContact NE2-OE1 3.55Å; H190-W273 HydrophobicContact CB-CD2 4.1Å; H190-W273 HydrophobicContact CB-CG 4.29Å; H190-W273 HydrophobicContact CB-CZ2 3.9Å; H190-W273 VanDerWaalsContact CB-NE1 3.35Å; H190-W273 AromaticContact CD2-CZ2 3.97Å; H190-W273 AromaticContact CE1-CH2 3.95Å; H190-W273 AromaticContact CG-CE2 3.65Å; H190-W273 AromaticContact CG-CZ2 3.6Å; H190-W273 AromaticContact ND1-CZ2 3.68Å; H190-W273 AromaticContact NE2-CH2 3.96Å |
| 191 | H | 96.6 | Very high | 97.1 | Very high | 82 Ų | 82 | 64.7 Ų | 64.7 | 38% | 0.38 | 34% | 0.337 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -127.8 | 105.4 | -177.5 | -56.5 | 84.5 | 0 | 0 | 0 | 109.3 | T189 I193 A198 T199 R201 | T189-H191 VanDerWaalsContact CB-CE1 3.47Å; T189-H191 WeakPolarHBondContact CB-CE1 3.45Å; T189-H191 PolarHBondContact OG1-CE1 3.21Å; H191-I193 PolarHBondContact O-N 2.9Å; H191-A198 CarbonylContact O-C 3.52Å; H191-A198 VanDerWaalsContact O-CA 3.31Å; H191-A198 WeakPolarHBondContact O-CA 3.1Å; H191-T199 PolarHBondContact N-O 2.84Å; H191-T199 PolarHBondContact O-N 2.62Å; H191-R201 PolarHBondContact CE1-NH1 2.92Å |
| 192 | P | 95.9 | Very high | 97.2 | Very high | 99 Ų | 99 | 62 Ų | 62 | 64% | 0.643 | 32% | 0.321 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -57.2 | 131.1 | 171.9 | -21.9 | 32.3 | 0 | 0 | 0 | 110.7 | ||
| 193 | I | 95.5 | Very high | 97.2 | Very high | 94 Ų | 94 | 61.8 Ų | 61.8 | 48% | 0.482 | 32% | 0.316 | S | S | . | . | trans | -101.7 | -42.8 | 175.5 | -51.8 | 173.2 | 0 | 0 | 0 | 109.4 | H191 E197 T199 V247 | H191-I193 PolarHBondContact O-N 2.9Å; I193-E197 PolarHBondContact N-O 2.94Å; I193-T199 VanDerWaalsContact CD1-OG1 3.26Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.35Å; I193-V247 HydrophobicContact CD1-CG1 3.92Å; I193-V247 HydrophobicContact CD1-CG2 4.01Å | ||
| 194 | S | 95.5 | Very high | 97.3 | Very high | 53 Ų | 53 | 58.7 Ų | 58.7 | 37% | 0.371 | 30% | 0.296 | S | S | . | . | S | Bend | trans | -148.1 | -178.7 | 177.8 | 71.8 | 0 | 0 | 0 | 0 | 110.3 | H196 E197 | S194-H196 PolarHBondContact O-N 2.77Å; S194-H196 VanDerWaalsContact O-N 3.13Å; S194-H196 PolarHBondContact OG-N 2.9Å; S194-E197 PolarHBondContact N-O 3.18Å; S194-E197 VanDerWaalsContact N-O 3.13Å; S194-E197 PolarHBondContact OG-N 2.9Å |
| 195 | D | 93.3 | Very high | 97.3 | Very high | 152 Ų | 152 | 60.9 Ų | 60.9 | 81% | 0.813 | 31% | 0.307 | S | S | * | . | S | Bend | trans | -65.1 | -9.3 | 172.6 | -64.7 | -20.6 | 0 | 0 | 0 | 113.4 | ||
| 196 | H | 95.4 | Very high | 97.3 | Very high | 146 Ų | 146 | 54.4 Ų | 54.4 | 68% | 0.676 | 29% | 0.285 | S | S | * | . | S | Bend | trans | -116.7 | -16.1 | -175.4 | -56 | -43.5 | 0 | 0 | 0 | 113.6 | S194 P249 S250 | S194-H196 PolarHBondContact O-N 2.77Å; S194-H196 VanDerWaalsContact O-N 3.13Å; S194-H196 PolarHBondContact OG-N 2.9Å; H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.43Å; H196-S250 VanDerWaalsContact C-OG 3.22Å; H196-S250 PolarHBondContact O-N 2.85Å; H196-S250 PolarHBondContact O-OG 3.36Å |
| 197 | E | 96.8 | Very high | 97.3 | Very high | 89 Ų | 89 | 52.7 Ų | 52.7 | 42% | 0.416 | 28% | 0.275 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -144.6 | 146.6 | -170.1 | -67.1 | -178.8 | 159.3 | 0 | 0 | 112.6 | I193 S194 V247 V248 S250 | I193-E197 PolarHBondContact N-O 2.94Å; S194-E197 PolarHBondContact N-O 3.18Å; S194-E197 VanDerWaalsContact N-O 3.13Å; S194-E197 PolarHBondContact OG-N 2.9Å; E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.44Å; E197-S250 PolarHBondContact N-OG 2.89Å |
| 198 | A | 97.6 | Very high | 97.3 | Very high | 1 Ų | 1 | 49 Ų | 49 | 1% | 0.008 | 26% | 0.258 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136.4 | 152.8 | 171.4 | 0 | 0 | 0 | 0 | 0 | 111.2 | H190 H191 V247 V248 | H190-A198 WeakPolarHBondContact NE2-CB 3.11Å; H191-A198 CarbonylContact O-C 3.52Å; H191-A198 VanDerWaalsContact O-CA 3.31Å; H191-A198 WeakPolarHBondContact O-CA 3.1Å; A198-V247 WeakPolarHBondContact O-CA 3.36Å; A198-V248 PolarHBondContact N-O 2.71Å; A198-V248 PolarHBondContact O-N 3.48Å |
| 199 | T | 98.3 | Very high | 97.3 | Very high | 21 Ų | 21 | 48.6 Ų | 48.6 | 13% | 0.129 | 26% | 0.257 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.9 | 122 | 167.6 | -53.6 | 0 | 0 | 0 | 0 | 109.7 | H190 H191 I193 A245 V246 | H190-T199 WeakPolarHBondContact CA-O 3.35Å; H191-T199 PolarHBondContact N-O 2.84Å; H191-T199 PolarHBondContact O-N 2.62Å; I193-T199 VanDerWaalsContact CD1-OG1 3.26Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.35Å; T199-A245 HydrophobicContact CG2-CB 3.84Å; T199-V246 WeakPolarHBondContact CA-O 3.34Å |
| 200 | L | 98.4 | Very high | 97.4 | Very high | 0 Ų | 0 | 47.9 Ų | 47.9 | 0% | 0 | 26% | 0.255 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -93 | 123.4 | 161.7 | -65.1 | -178.2 | 0 | 0 | 0 | 108.9 | M188 H190 W216 A245 V246 V248 E253 W273 | M188-L200 HydrophobicContact CE-CD1 4.36Å; M188-L200 HydrophobicContact CE-CD2 4.33Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; L200-W216 HydrophobicContact CB-CH2 3.64Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.25Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.43Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.5Å; L200-V246 PolarHBondContact O-N 3Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.96Å; L200-V248 HydrophobicContact CG-CG1 4.22Å; L200-V248 HydrophobicContact CG-CG2 3.83Å; L200-E253 HydrophobicContact CD1-CB 4.13Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CG 4.39Å; L200-W273 HydrophobicContact CD2-CB 4Å; L200-W273 HydrophobicContact CD2-CD2 4.43Å; L200-W273 HydrophobicContact CD2-CG 4.07Å |
| 201 | R | 98.6 | Very high | 97.4 | Very high | 52 Ų | 52 | 52.5 Ų | 52.5 | 20% | 0.196 | 28% | 0.276 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.5 | 121.4 | 176 | -179 | -176.9 | -61 | 118.3 | 2.7 | 110.4 | M188 T189 H191 W203 W243 A244 A245 | M188-R201 WeakPolarHBondContact CA-O 3.22Å; T189-R201 PolarHBondContact N-O 3.23Å; T189-R201 PolarHBondContact O-N 2.69Å; T189-R201 WeakPolarHBondContact OG1-CB 3.28Å; T189-R201 PolarHBondContact OG1-O 3.4Å; H191-R201 PolarHBondContact CE1-NH1 2.92Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.47Å; R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.91Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A244 WeakPolarHBondContact CA-O 3.06Å; R201-A245 HydrophobicContact CB-CB 3.99Å; R201-A245 HydrophobicContact CG-CB 4.15Å |
| 202 | C | 98.6 | Very high | 97.5 | Very high | 0 Ų | 0 | 49.1 Ų | 49.1 | 0% | 0 | 26% | 0.261 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.6 | 123.6 | 175.4 | -175.6 | 0 | 0 | 0 | 0 | 109.6 | W216 W243 A244 C258 | C202-W216 HydrophobicContact CB-CZ2 3.71Å; C202-W243 CarbonylContact O-C 3.6Å; C202-W243 WeakPolarHBondContact O-CA 3.28Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.31Å; C202-A244 PolarHBondContact N-O 3.41Å; C202-A244 PolarHBondContact O-N 3.1Å; C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.43Å; C202-C258 WeakPolarHBondContact SG-CB 3.26Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.04Å |
| 203 | W | 98.7 | Very high | 97.6 | Very high | 44 Ų | 44 | 47.1 Ų | 47.1 | 17% | 0.167 | 25% | 0.247 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -106.4 | 142.7 | -179.1 | -71.2 | 91.4 | 0 | 0 | 0 | 111 | T186 H187 T189 R201 L205 W243 | T186-W203 WeakPolarHBondContact CA-O 3.19Å; T186-W203 WeakPolarHBondContact CB-O 3.46Å; H187-W203 AromaticContact CD2-CD1 4Å; H187-W203 WeakPolarHBondContact CE1-CB 3.43Å; H187-W203 AromaticContact CE1-CD1 3.84Å; H187-W203 AromaticContact CE1-CG 3.58Å; H187-W203 PolarHBondContact N-O 3.48Å; H187-W203 AromaticContact NE2-CD1 3.45Å; H187-W203 AromaticContact NE2-CG 3.67Å; H187-W203 PolarHBondContact O-N 2.83Å; T189-W203 PolarHBondContact OG1-NE1 3.3Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.47Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.41Å; W203-W243 HydrophobicContact CD2-CB 3.89Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.18Å; W203-W243 HydrophobicContact CG-CB 4.36Å; W203-W243 AromaticContact CH2-CD1 3.52Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 4Å; W203-W243 HydrophobicContact CZ2-CG 4.42Å; W203-W243 HydrophobicContact CZ3-CB 4.21Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.06Å |
| 204 | A | 98.8 | Very high | 97.8 | Very high | 0 Ų | 0 | 43 Ų | 43 | 0% | 0 | 23% | 0.226 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -125.6 | 123.3 | 162.8 | 0 | 0 | 0 | 0 | 0 | 108.1 | P184 T186 F207 I212 L214 Q241 K242 | P184-A204 HydrophobicContact CB-CB 3.81Å; T186-A204 HydrophobicContact CG2-CB 4.37Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.48Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; A204-L214 HydrophobicContact CB-CD1 3.94Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.32Å; A204-K242 PolarHBondContact N-O 2.88Å; A204-K242 PolarHBondContact O-N 2.86Å; A204-K242 VanDerWaalsContact O-O 3.11Å |
| 205 | L | 98.7 | Very high | 97.9 | Very high | 54 Ų | 54 | 42.4 Ų | 42.4 | 28% | 0.283 | 22% | 0.22 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -130.3 | 149.2 | -175.8 | -59.2 | 178.5 | 0 | 0 | 0 | 111.1 | K185 W203 F207 Q241 | K185-L205 PolarHBondContact N-O 2.67Å; K185-L205 PolarHBondContact O-N 3.37Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.41Å; L205-F207 VanDerWaalsContact C-N 3.35Å; L205-F207 PolarHBondContact O-N 3.11Å; L205-Q241 HydrophobicContact CD2-CB 3.52Å |
| 206 | G | 98.3 | Very high | 98.1 | Very high | 23 Ų | 23 | 35.2 Ų | 35.2 | 24% | 0.237 | 18% | 0.182 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | 68.9 | 31.6 | 167.9 | 0 | 0 | 0 | 0 | 0 | 113.8 | T239 F240 | G206-T239 WeakPolarHBondContact CA-OG1 3.04Å; G206-F240 PolarHBondContact N-O 2.86Å |
| 207 | F | 98.6 | Very high | 98.3 | Very high | 0 Ų | 0 | 30.2 Ų | 30.2 | 0% | 0 | 16% | 0.159 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -102.1 | 154.1 | -179.6 | 60 | -89.3 | 0 | 0 | 0 | 112.7 | D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262 | D182-F207 WeakPolarHBondContact O-CA 3.47Å; D182-F207 WeakPolarHBondContact O-CB 3.46Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.96Å; P184-F207 HydrophobicContact CB-CG 4.2Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.48Å; L205-F207 VanDerWaalsContact C-N 3.35Å; L205-F207 PolarHBondContact O-N 3.11Å; F207-P209 WeakPolarHBondContact CD2-O 3.21Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.25Å; F207-I212 HydrophobicContact CD2-CD1 3.99Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.44Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.9Å; F207-T239 CarbonylContact O-C 3.54Å; F207-T239 WeakPolarHBondContact O-CA 3.32Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.45Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.21Å; F207-F240 WeakPolarHBondContact CE1-O 3.44Å; F207-F240 HydrophobicContact CE2-CB 3.44Å; F207-F240 VanDerWaalsContact CE2-CB 3.44Å; F207-F240 HydrophobicContact CE2-CG 4.41Å; F207-F240 HydrophobicContact CG-CB 4.42Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.28Å; F207-F240 PolarHBondContact O-N 2.9Å; F207-K242 HydrophobicContact CE1-CB 4.35Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; F207-H262 AromaticContact CD2-CD2 3.88Å; F207-H262 AromaticContact CD2-NE2 3.8Å |
| 208 | Y | 98.2 | Very high | 98.3 | Very high | 4 Ų | 4 | 29.4 Ų | 29.4 | 2% | 0.016 | 15% | 0.152 | C | C | . | . | B | Isolated β-bridge | trans | -151.4 | 135 | 173.5 | -179.9 | -86.1 | 0 | 0 | 0 | 108.8 | D29 T30 R180 T181 D182 G238 F240 H262 | D29-Y208 HydrophobicContact CB-CE2 3.82Å; T30-Y208 PolarHBondContact OG1-OH 2.95Å; R180-Y208 HydrophobicContact CG-CD1 4.07Å; R180-Y208 WeakPolarHBondContact O-CD1 3.37Å; T181-Y208 WeakPolarHBondContact CA-O 3.48Å; T181-Y208 WeakPolarHBondContact CG2-O 3.35Å; D182-Y208 PolarHBondContact N-O 2.92Å; D182-Y208 PolarHBondContact O-N 3.18Å; D182-Y208 VanDerWaalsContact O-N 3.11Å; Y208-G238 VanDerWaalsContact CD2-O 3.32Å; Y208-G238 WeakPolarHBondContact CD2-O 3.44Å; Y208-F240 HydrophobicContact CD2-CD2 4.47Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.46Å; Y208-H262 PolarHBondContact O-CE1 3.2Å |
| 209 | P | 97.6 | Very high | 98.3 | Very high | 23 Ų | 23 | 34.1 Ų | 34.1 | 15% | 0.149 | 18% | 0.176 | C | C | . | . | S | Bend | cis | -72.4 | -177.7 | 2.8 | 31.2 | -36.6 | 0 | 0 | 0 | 114 | D29 F207 E211 H262 | D29-P209 WeakPolarHBondContact OD2-CB 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.21Å; P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 3.11Å; P209-H262 PolarHBondContact O-NE2 2.85Å |
| 210 | A | 98.1 | Very high | 98.1 | Very high | 18 Ų | 18 | 35.3 Ų | 35.3 | 15% | 0.149 | 19% | 0.193 | C | C | . | . | S | Bend | trans | -70.3 | -23.4 | -176 | 0 | 0 | 0 | 0 | 0 | 114 | D29 I212 T232 F240 | D29-A210 WeakPolarHBondContact OD2-CB 2.99Å; D29-A210 PolarHBondContact OD2-N 2.93Å; A210-I212 PolarHBondContact O-N 2.98Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.67Å |
| 211 | E | 98.2 | Very high | 98 | Very high | 147 Ų | 147 | 42.3 Ų | 42.3 | 69% | 0.687 | 23% | 0.226 | S | C | * | . | trans | -66.9 | 117.6 | -178.2 | -172.8 | 59.8 | -151.5 | 0 | 0 | 110.7 | P209 H262 | P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 3.11Å; E211-H262 PolarHBondContact O-CD2 3.09Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å | ||
| 212 | I | 98.6 | Very high | 98 | Very high | 12 Ų | 12 | 44.3 Ų | 44.3 | 6% | 0.062 | 24% | 0.24 | C | C | . | . | trans | -153 | 143.4 | -178.3 | -162.5 | 172.9 | 0 | 0 | 0 | 109.9 | P184 A204 F207 A210 L214 K242 V260 Q261 H262 | P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.01Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.25Å; F207-I212 HydrophobicContact CD2-CD1 3.99Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.44Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.94Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.86Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; A210-I212 PolarHBondContact O-N 2.98Å; I212-L214 HydrophobicContact CB-CD1 4.45Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; I212-V260 HydrophobicContact CD1-CG1 4.04Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.47Å; I212-H262 HydrophobicContact CD1-CB 4.44Å; I212-H262 HydrophobicContact CG1-CB 4.15Å | ||
| 213 | T | 98.5 | Very high | 97.9 | Very high | 56 Ų | 56 | 45.7 Ų | 45.7 | 34% | 0.344 | 25% | 0.247 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -114.1 | 121.9 | 174.1 | -57 | 0 | 0 | 0 | 0 | 109.7 | T215 V260 Q261 | T213-T215 HydrophobicContact CG2-CG2 3.96Å; T213-V260 WeakPolarHBondContact O-CA 3.33Å; T213-Q261 PolarHBondContact N-O 3.45Å; T213-Q261 PolarHBondContact O-N 2.73Å |
| 214 | L | 98.4 | Very high | 97.6 | Very high | 7 Ų | 7 | 48.7 Ų | 48.7 | 4% | 0.037 | 27% | 0.27 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.5 | 119.6 | 171.4 | -86.7 | 67.6 | 0 | 0 | 0 | 108.2 | A204 I212 L229 K242 A244 H259 V260 | A204-L214 HydrophobicContact CB-CD1 3.94Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; I212-L214 HydrophobicContact CB-CD1 4.45Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; L214-L229 HydrophobicContact CB-CD1 4.25Å; L214-K242 HydrophobicContact CD1-CD 4.24Å; L214-K242 HydrophobicContact CD2-CB 4.44Å; L214-K242 HydrophobicContact CD2-CG 4.49Å; L214-A244 HydrophobicContact CB-CB 4.01Å; L214-A244 HydrophobicContact CD2-CB 4.31Å; L214-H259 WeakPolarHBondContact CA-O 3.44Å; L214-V260 HydrophobicContact CD1-CG1 4.12Å; L214-V260 HydrophobicContact CG-CG2 4.36Å |
| 215 | T | 98.3 | Very high | 97.5 | Very high | 41 Ų | 41 | 57.7 Ų | 57.7 | 25% | 0.252 | 31% | 0.312 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -130.1 | 149.1 | 176.1 | 57.2 | 0 | 0 | 0 | 0 | 111.4 | T213 C258 H259 | T213-T215 HydrophobicContact CG2-CG2 3.96Å; T215-C258 CarbonylContact O-C 3.57Å; T215-C258 WeakPolarHBondContact O-CA 3.4Å; T215-H259 PolarHBondContact N-O 2.96Å; T215-H259 PolarHBondContact O-N 2.98Å |
| 216 | W | 98.4 | Very high | 97.2 | Very high | 2 Ų | 2 | 60.4 Ų | 60.4 | 1% | 0.008 | 33% | 0.327 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.8 | 136.7 | 170 | -83 | 104.1 | 0 | 0 | 0 | 110 | M188 L200 C202 D222 Q223 A244 V246 T257 C258 | M188-W216 HydrophobicContact CE-CH2 3.51Å; M188-W216 HydrophobicContact CE-CZ2 4.42Å; M188-W216 HydrophobicContact CE-CZ3 4.28Å; M188-W216 HydrophobicContact SD-CH2 4.01Å; L200-W216 HydrophobicContact CB-CH2 3.64Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.25Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; C202-W216 HydrophobicContact CB-CZ2 3.71Å; W216-D222 WeakPolarHBondContact O-CA 3.46Å; W216-Q223 HydrophobicContact CB-CB 4.24Å; W216-Q223 PolarHBondContact O-N 3.36Å; W216-A244 PolarHBondContact NE1-O 3.47Å; W216-V246 HydrophobicContact CB-CG1 3.71Å; W216-V246 HydrophobicContact CB-CG2 4.5Å; W216-V246 HydrophobicContact CD2-CG1 4.29Å; W216-V246 HydrophobicContact CD2-CG2 3.63Å; W216-V246 HydrophobicContact CE3-CG2 3.96Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CH2-CG2 4.48Å; W216-V246 HydrophobicContact CZ2-CG2 4.21Å; W216-V246 HydrophobicContact CZ3-CG2 4.39Å; W216-T257 WeakPolarHBondContact CA-O 3.47Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; W216-C258 HydrophobicContact CD2-CB 4.21Å; W216-C258 HydrophobicContact CE3-CB 4.18Å; W216-C258 HydrophobicContact CH2-CB 4.06Å; W216-C258 HydrophobicContact CZ2-CB 4.08Å; W216-C258 HydrophobicContact CZ3-CB 4.1Å |
| 217 | Q | 98.4 | Very high | 97.2 | Very high | 41 Ų | 41 | 60.5 Ų | 60.5 | 19% | 0.192 | 32% | 0.323 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.7 | 143.8 | 170.7 | -69.4 | -174.3 | -9.3 | 0 | 0 | 110.3 | E221 D222 Y256 T257 H259 | Q217-E221 CarbonylContact C-O 3.58Å; Q217-E221 WeakPolarHBondContact CA-O 2.89Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.34Å; Q217-D222 PolarHBondContact NE2-OD1 3.28Å; Q217-Y256 CarbonylContact O-C 3.52Å; Q217-Y256 VanDerWaalsContact O-CA 3.24Å; Q217-Y256 WeakPolarHBondContact O-CA 3.41Å; Q217-T257 PolarHBondContact N-O 2.94Å; Q217-T257 PolarHBondContact O-N 3.29Å; Q217-H259 PolarHBondContact OE1-CE1 3.27Å; Q217-H259 PolarHBondContact OE1-NE2 2.68Å |
| 218 | R | 97.9 | Very high | 97.2 | Very high | 72 Ų | 72 | 66 Ų | 66 | 27% | 0.272 | 35% | 0.349 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.9 | 119 | 167.8 | -175.7 | -172 | -176.2 | 178 | -1.9 | 107.9 | G220 E221 Q223 E252 R255 Y256 | R218-G220 PolarHBondContact O-N 2.69Å; R218-E221 PolarHBondContact N-O 3.48Å; R218-E221 PolarHBondContact O-N 2.98Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; R218-E252 IonicContact CZ-OE2 3.95Å; R218-E252 IonicContact NE-OE2 3.91Å; R218-E252 IonicContact NH2-OE1 3.53Å; R218-E252 IonicContact NH2-OE2 3.73Å; R218-E252 PolarHBondContact NH2-OE2 3.3Å; R218-R255 WeakPolarHBondContact CA-O 3.48Å; R218-R255 HydrophobicContact CG-CB 4.38Å; R218-Y256 HydrophobicContact CB-CD1 4.01Å; R218-Y256 HydrophobicContact CB-CE1 3.78Å; R218-Y256 WeakPolarHBondContact CD-OH 3.36Å; R218-Y256 HydrophobicContact CG-CD1 4.34Å; R218-Y256 HydrophobicContact CG-CE1 3.91Å; R218-Y256 HydrophobicContact CG-CE2 4.13Å; R218-Y256 PolarHBondContact NE-OH 3.02Å |
| 219 | D | 96.6 | Very high | 97.2 | Very high | 99 Ų | 99 | 70 Ų | 70 | 53% | 0.529 | 37% | 0.37 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 51 | 28.6 | -174.9 | -52.4 | -52.5 | 0 | 0 | 0 | 114.1 | R255 | D219-R255 PolarHBondContact N-O 3.49Å; D219-R255 IonicContact OD1-NE 3.8Å; D219-R255 PolarHBondContact OD1-NE 2.86Å; D219-R255 IonicContact OD2-CZ 3.57Å; D219-R255 IonicContact OD2-NE 2.72Å; D219-R255 PolarHBondContact OD2-NE 3.18Å; D219-R255 IonicContact OD2-NH2 3.51Å; D219-R255 PolarHBondContact OD2-NH2 3.47Å |
| 220 | G | 93.7 | Very high | 97.2 | Very high | 47 Ų | 47 | 70.5 Ų | 70.5 | 49% | 0.485 | 37% | 0.373 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 92 | -1.8 | -178 | 0 | 0 | 0 | 0 | 0 | 115.6 | R218 | R218-G220 PolarHBondContact O-N 2.69Š|
| 221 | E | 97.3 | Very high | 97.2 | Very high | 147 Ų | 147 | 77.8 Ų | 77.8 | 69% | 0.687 | 40% | 0.404 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -99.4 | 129 | 177.5 | -63.4 | -172.3 | 172.8 | 0 | 0 | 112.1 | Q217 R218 Q223 | Q217-E221 CarbonylContact C-O 3.58Å; Q217-E221 WeakPolarHBondContact CA-O 2.89Å; R218-E221 PolarHBondContact N-O 3.48Å; R218-E221 PolarHBondContact O-N 2.98Å; E221-Q223 PolarHBondContact O-NE2 3.01Å |
| 222 | D | 97.2 | Very high | 97.2 | Very high | 93 Ų | 93 | 73 Ų | 73 | 50% | 0.497 | 39% | 0.385 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -62.1 | 133.5 | -179 | -70.6 | -18.9 | 0 | 0 | 0 | 112.5 | W216 Q217 | W216-D222 WeakPolarHBondContact O-CA 3.46Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.34Å; Q217-D222 PolarHBondContact NE2-OD1 3.28Å |
| 223 | Q | 96.9 | Very high | 97.2 | Very high | 29 Ų | 29 | 76.9 Ų | 76.9 | 14% | 0.136 | 40% | 0.398 | C | S | . | . | trans | -102.7 | 40.9 | -177.2 | -58.3 | -60.2 | -69.7 | 0 | 0 | 112.3 | W216 R218 E221 Q225 D226 T227 V246 Y256 | W216-Q223 HydrophobicContact CB-CB 4.24Å; W216-Q223 PolarHBondContact O-N 3.36Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; E221-Q223 PolarHBondContact O-NE2 3.01Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.88Å; Q223-D226 PolarHBondContact O-N 2.85Å; Q223-D226 VanDerWaalsContact O-N 3.17Å; Q223-T227 WeakPolarHBondContact O-CB 3.36Å; Q223-T227 PolarHBondContact O-N 3.1Å; Q223-T227 PolarHBondContact O-OG1 3.36Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; Q223-Y256 HydrophobicContact CG-CE1 4.47Å | ||
| 224 | T | 93.9 | Very high | 97.2 | Very high | 107 Ų | 107 | 78.6 Ų | 78.6 | 66% | 0.656 | 41% | 0.41 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -59.2 | -35.2 | -169.7 | -53.1 | 0 | 0 | 0 | 0 | 114 | ||
| 225 | Q | 94.9 | Very high | 97.1 | Very high | 189 Ų | 189 | 80.6 Ų | 80.6 | 88% | 0.883 | 43% | 0.428 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -77 | -30.2 | -179.7 | -66.6 | -173.6 | -4 | 0 | 0 | 113 | Q223 | Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.88Å |
| 226 | D | 93.9 | Very high | 97 | Very high | 112 Ų | 112 | 82.3 Ų | 82.3 | 60% | 0.599 | 45% | 0.454 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -96.2 | -2.6 | -176.5 | -55.9 | -58.6 | 0 | 0 | 0 | 112.6 | Q223 | Q223-D226 PolarHBondContact O-N 2.85Å; Q223-D226 VanDerWaalsContact O-N 3.17Å |
| 227 | T | 97.6 | Very high | 96.8 | Very high | 25 Ų | 25 | 87.5 Ų | 87.5 | 15% | 0.153 | 48% | 0.482 | C | S | . | . | trans | -89.6 | 119.4 | 179.2 | -62.5 | 0 | 0 | 0 | 0 | 110.8 | Q223 L229 A244 A245 V246 | Q223-T227 WeakPolarHBondContact O-CB 3.36Å; Q223-T227 PolarHBondContact O-N 3.1Å; Q223-T227 PolarHBondContact O-OG1 3.36Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 3.16Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 WeakPolarHBondContact CA-O 3.45Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.48Å | ||
| 228 | E | 98.1 | Very high | 96.6 | Very high | 115 Ų | 115 | 87.5 Ų | 87.5 | 54% | 0.537 | 49% | 0.493 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -76.1 | 111.2 | 162.2 | -172.9 | -174.9 | -171.2 | 0 | 0 | 108.9 | W243 A244 A245 | E228-W243 HydrophobicContact CB-CZ3 4.17Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.81Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.39Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.25Å; E228-A244 CarbonylContact O-C 3.58Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.33Å; E228-A245 PolarHBondContact O-N 2.9Å |
| 229 | L | 98 | Very high | 96.6 | Very high | 88 Ų | 88 | 84.8 Ų | 84.8 | 46% | 0.461 | 48% | 0.484 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.8 | 118.9 | -179.3 | -172.2 | 68.3 | 0 | 0 | 0 | 110 | L214 T227 K242 A244 | L214-L229 HydrophobicContact CB-CD1 4.25Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 3.16Å; L229-K242 HydrophobicContact CD1-CD 4.5Å; L229-A244 HydrophobicContact CD1-CB 3.6Å |
| 230 | V | 98 | Very high | 96.7 | Very high | 33 Ų | 33 | 81.4 Ų | 81.4 | 20% | 0.2 | 47% | 0.465 | C | S | . | . | P | Polyproline II helix | trans | -82 | 153.7 | 174.8 | -65.3 | 0 | 0 | 0 | 0 | 112 | K242 W243 | V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 WeakPolarHBondContact O-CE 3.18Å; V230-K242 PolarHBondContact O-NZ 2.86Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.47Å; V230-W243 WeakPolarHBondContact CG2-O 3.45Å; V230-W243 PolarHBondContact N-O 3.3Å |
| 231 | E | 98 | Very high | 97 | Very high | 171 Ų | 171 | 81.4 Ų | 81.4 | 80% | 0.799 | 45% | 0.452 | S | S | * | . | P | Polyproline II helix | trans | -56.3 | 146.7 | 166.8 | -67.7 | -174.1 | 172.5 | 0 | 0 | 111 | R233 | E231-R233 PolarHBondContact O-N 2.95Š|
| 232 | T | 98.6 | Very high | 97 | Very high | 47 Ų | 47 | 75.4 Ų | 75.4 | 29% | 0.288 | 42% | 0.424 | S | S | . | . | P | Polyproline II helix | trans | -66 | 129 | 171.6 | -57.4 | 0 | 0 | 0 | 0 | 108.1 | F207 A210 F240 K242 | F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.9Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; T232-F240 HydrophobicContact CG2-CB 3.82Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; T232-K242 WeakPolarHBondContact OG1-CD 3.37Å; T232-K242 PolarHBondContact OG1-NZ 3.26Å |
| 233 | R | 98.4 | Very high | 97.1 | Very high | 93 Ų | 93 | 72.2 Ų | 72.2 | 35% | 0.351 | 41% | 0.405 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.1 | 145.3 | -173.9 | 68 | -169 | -178.2 | -166.1 | 1.5 | 111.5 | E231 F240 Q241 | E231-R233 PolarHBondContact O-N 2.95Å; R233-F240 WeakPolarHBondContact O-CA 3.16Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 3.08Å; R233-Q241 WeakPolarHBondContact O-CG 3.4Å; R233-Q241 PolarHBondContact O-N 2.85Å |
| 234 | P | 98.1 | Very high | 97.2 | Very high | 92 Ų | 92 | 70.8 Ų | 70.8 | 60% | 0.597 | 40% | 0.398 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -69 | 145.2 | 179.3 | 28.9 | -34.9 | 0 | 0 | 0 | 111.2 | F240 | P234-F240 HydrophobicContact CB-CE1 4.37Å |
| 235 | A | 97.7 | Very high | 97.4 | Very high | 50 Ų | 50 | 65.8 Ų | 65.8 | 41% | 0.413 | 37% | 0.368 | S | S | . | . | trans | -88.3 | -17.9 | 172.6 | 0 | 0 | 0 | 0 | 0 | 112.9 | D237 T239 | A235-D237 WeakPolarHBondContact CB-OD1 3.33Å; A235-T239 PolarHBondContact N-O 3.31Å | ||
| 236 | G | 95.6 | Very high | 97.6 | Very high | 76 Ų | 76 | 57 Ų | 57 | 78% | 0.784 | 33% | 0.327 | S | S | * | . | S | Bend | trans | 96.2 | -6.7 | 179.3 | 0 | 0 | 0 | 0 | 0 | 114.8 | ||
| 237 | D | 94.9 | Very high | 97.8 | Very high | 112 Ų | 112 | 55.2 Ų | 55.2 | 60% | 0.599 | 32% | 0.32 | S | S | * | . | S | Bend | trans | -106.2 | 14.2 | 177 | 61.9 | -0.3 | 0 | 0 | 0 | 112.9 | A235 T239 | A235-D237 WeakPolarHBondContact CB-OD1 3.33Å; D237-T239 WeakPolarHBondContact OD1-CB 3.39Å; D237-T239 PolarHBondContact OD1-N 3.24Å; D237-T239 PolarHBondContact OD1-OG1 3.06Å |
| 238 | G | 94.1 | Very high | 97.8 | Very high | 41 Ų | 41 | 54 Ų | 54 | 42% | 0.423 | 31% | 0.312 | S | S | . | . | S | Bend | trans | 84.7 | 6 | -173.8 | 0 | 0 | 0 | 0 | 0 | 114.3 | Y208 | Y208-G238 VanDerWaalsContact CD2-O 3.32Å; Y208-G238 WeakPolarHBondContact CD2-O 3.44Å |
| 239 | T | 98 | Very high | 97.8 | Very high | 15 Ų | 15 | 50.8 Ų | 50.8 | 9% | 0.092 | 30% | 0.301 | C | S | . | . | trans | -109.9 | 173.1 | 171.5 | 73.9 | 0 | 0 | 0 | 0 | 112.3 | G206 F207 A235 D237 | G206-T239 WeakPolarHBondContact CA-OG1 3.04Å; F207-T239 CarbonylContact O-C 3.54Å; F207-T239 WeakPolarHBondContact O-CA 3.32Å; A235-T239 PolarHBondContact N-O 3.31Å; D237-T239 WeakPolarHBondContact OD1-CB 3.39Å; D237-T239 PolarHBondContact OD1-N 3.24Å; D237-T239 PolarHBondContact OD1-OG1 3.06Å | ||
| 240 | F | 98.7 | Very high | 97.6 | Very high | 28 Ų | 28 | 49.3 Ų | 49.3 | 12% | 0.123 | 30% | 0.299 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.5 | 162.5 | -178.3 | -63.8 | -86.3 | 0 | 0 | 0 | 112.3 | D29 G206 F207 Y208 A210 T232 R233 P234 | D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.77Å; G206-F240 PolarHBondContact N-O 2.86Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.45Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.21Å; F207-F240 WeakPolarHBondContact CE1-O 3.44Å; F207-F240 HydrophobicContact CE2-CB 3.44Å; F207-F240 VanDerWaalsContact CE2-CB 3.44Å; F207-F240 HydrophobicContact CE2-CG 4.41Å; F207-F240 HydrophobicContact CG-CB 4.42Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.28Å; F207-F240 PolarHBondContact O-N 2.9Å; Y208-F240 HydrophobicContact CD2-CD2 4.47Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.46Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; T232-F240 HydrophobicContact CG2-CB 3.82Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; R233-F240 WeakPolarHBondContact O-CA 3.16Å; P234-F240 HydrophobicContact CB-CE1 4.37Å |
| 241 | Q | 98.7 | Very high | 97.5 | Very high | 46 Ų | 46 | 51 Ų | 51 | 22% | 0.215 | 32% | 0.323 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -139.9 | 147.1 | 173.6 | 45.7 | 167.2 | -23.3 | 0 | 0 | 110.3 | A204 L205 R233 | A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.32Å; L205-Q241 HydrophobicContact CD2-CB 3.52Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 3.08Å; R233-Q241 WeakPolarHBondContact O-CG 3.4Å; R233-Q241 PolarHBondContact O-N 2.85Å |
| 242 | K | 98.8 | Very high | 97.5 | Very high | 22 Ų | 22 | 45.3 Ų | 45.3 | 10% | 0.096 | 30% | 0.296 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -151.3 | 154.1 | 176.6 | -163.5 | -178.7 | -172.1 | 71.2 | 0 | 109.1 | A204 F207 I212 L214 L229 V230 T232 | A204-K242 PolarHBondContact N-O 2.88Å; A204-K242 PolarHBondContact O-N 2.86Å; A204-K242 VanDerWaalsContact O-O 3.11Å; F207-K242 HydrophobicContact CE1-CB 4.35Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.6Å; L214-K242 HydrophobicContact CD1-CD 4.24Å; L214-K242 HydrophobicContact CD2-CB 4.44Å; L214-K242 HydrophobicContact CD2-CG 4.49Å; L229-K242 HydrophobicContact CD1-CD 4.5Å; V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 WeakPolarHBondContact O-CE 3.18Å; V230-K242 PolarHBondContact O-NZ 2.86Å; T232-K242 WeakPolarHBondContact OG1-CD 3.37Å; T232-K242 PolarHBondContact OG1-NZ 3.26Å |
| 243 | W | 98.7 | Very high | 97.4 | Very high | 25 Ų | 25 | 44.1 Ų | 44.1 | 10% | 0.095 | 29% | 0.287 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -142.6 | 155.8 | 168.1 | 60 | -98.2 | 0 | 0 | 0 | 111.5 | R201 C202 W203 E228 V230 A245 | R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.91Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.6Å; C202-W243 WeakPolarHBondContact O-CA 3.28Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.31Å; W203-W243 HydrophobicContact CD2-CB 3.89Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.18Å; W203-W243 HydrophobicContact CG-CB 4.36Å; W203-W243 AromaticContact CH2-CD1 3.52Å; W203-W243 HydrophobicContact CH2-CG 4.18Å; W203-W243 AromaticContact CH2-NE1 4Å; W203-W243 HydrophobicContact CZ2-CG 4.42Å; W203-W243 HydrophobicContact CZ3-CB 4.21Å; W203-W243 AromaticContact CZ3-CD1 3.37Å; W203-W243 HydrophobicContact CZ3-CG 4.06Å; E228-W243 HydrophobicContact CB-CZ3 4.17Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.81Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.39Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.25Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.47Å; V230-W243 WeakPolarHBondContact CG2-O 3.45Å; V230-W243 PolarHBondContact N-O 3.3Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.64Å |
| 244 | A | 98.6 | Very high | 97.3 | Very high | 0 Ų | 0 | 44.7 Ų | 44.7 | 0% | 0 | 29% | 0.294 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.9 | 133.8 | 173.7 | 0 | 0 | 0 | 0 | 0 | 108.5 | R201 C202 L214 W216 T227 E228 L229 | R201-A244 WeakPolarHBondContact CA-O 3.06Å; C202-A244 PolarHBondContact N-O 3.41Å; C202-A244 PolarHBondContact O-N 3.1Å; L214-A244 HydrophobicContact CB-CB 4.01Å; L214-A244 HydrophobicContact CD2-CB 4.31Å; W216-A244 PolarHBondContact NE1-O 3.47Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; E228-A244 CarbonylContact O-C 3.58Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; L229-A244 HydrophobicContact CD1-CB 3.6Å |
| 245 | A | 98.5 | Very high | 97.3 | Very high | 2 Ų | 2 | 44.9 Ų | 44.9 | 2% | 0.017 | 28% | 0.283 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.4 | 146.8 | -179.8 | 0 | 0 | 0 | 0 | 0 | 112.3 | T199 L200 R201 T227 E228 W243 | T199-A245 HydrophobicContact CG2-CB 3.84Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.43Å; R201-A245 HydrophobicContact CB-CB 3.99Å; R201-A245 HydrophobicContact CG-CB 4.15Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 WeakPolarHBondContact CA-O 3.45Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.33Å; E228-A245 PolarHBondContact O-N 2.9Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.64Å |
| 246 | V | 98.3 | Very high | 97.3 | Very high | 3 Ų | 3 | 43 Ų | 43 | 2% | 0.018 | 27% | 0.265 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.5 | 145.6 | 172.7 | -72.7 | 0 | 0 | 0 | 0 | 109.1 | T199 L200 W216 Q223 T227 V248 Y256 | T199-V246 WeakPolarHBondContact CA-O 3.34Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.5Å; L200-V246 PolarHBondContact O-N 3Å; W216-V246 HydrophobicContact CB-CG1 3.71Å; W216-V246 HydrophobicContact CB-CG2 4.5Å; W216-V246 HydrophobicContact CD2-CG1 4.29Å; W216-V246 HydrophobicContact CD2-CG2 3.63Å; W216-V246 HydrophobicContact CE3-CG2 3.96Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CH2-CG2 4.48Å; W216-V246 HydrophobicContact CZ2-CG2 4.21Å; W216-V246 HydrophobicContact CZ3-CG2 4.39Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.48Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.75Å; V246-Y256 HydrophobicContact CG2-CD1 4.08Å |
| 247 | V | 98.3 | Very high | 97.4 | Very high | 75 Ų | 75 | 39.7 Ų | 39.7 | 46% | 0.455 | 23% | 0.229 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -87.5 | 127.5 | 168 | -179.3 | 0 | 0 | 0 | 0 | 107.7 | I193 E197 A198 | I193-V247 HydrophobicContact CD1-CG1 3.92Å; I193-V247 HydrophobicContact CD1-CG2 4.01Å; E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.22Å; A198-V247 WeakPolarHBondContact O-CA 3.36Å |
| 248 | V | 97.6 | Very high | 97.6 | Very high | 0 Ų | 0 | 34.3 Ų | 34.3 | 0% | 0 | 20% | 0.201 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -125.9 | 145.8 | -175.7 | -52.8 | 0 | 0 | 0 | 0 | 110.6 | E197 A198 L200 V246 E253 Y256 | E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.44Å; A198-V248 PolarHBondContact N-O 2.71Å; A198-V248 PolarHBondContact O-N 3.48Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.96Å; L200-V248 HydrophobicContact CG-CG1 4.22Å; L200-V248 HydrophobicContact CG-CG2 3.83Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.75Å; V248-E253 HydrophobicContact CG2-CG 3.98Å; V248-Y256 HydrophobicContact CB-CD2 4Å; V248-Y256 HydrophobicContact CB-CE2 3.67Å; V248-Y256 HydrophobicContact CG1-CD1 3.76Å; V248-Y256 HydrophobicContact CG1-CD2 3.58Å; V248-Y256 HydrophobicContact CG1-CE1 3.68Å; V248-Y256 HydrophobicContact CG1-CE2 3.51Å; V248-Y256 HydrophobicContact CG1-CG 3.7Å |
| 249 | P | 97.6 | Very high | 97.8 | Very high | 47 Ų | 47 | 34.1 Ų | 34.1 | 31% | 0.305 | 19% | 0.189 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -62.9 | 140.1 | 170.6 | -20.5 | 32.6 | 0 | 0 | 0 | 111.3 | H196 G251 E252 | H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.43Å; P249-G251 PolarHBondContact O-N 2.82Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.11Å; P249-E252 HydrophobicContact CG-CG 4.5Å; P249-E252 WeakPolarHBondContact O-CB 3.42Å; P249-E252 PolarHBondContact O-N 3.04Å |
| 250 | S | 95.5 | Very high | 97.9 | Very high | 58 Ų | 58 | 33.4 Ų | 33.4 | 41% | 0.406 | 18% | 0.184 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -59.1 | 129.1 | 176 | -62.2 | 0 | 0 | 0 | 0 | 111.2 | H196 E197 E253 | H196-S250 VanDerWaalsContact C-OG 3.22Å; H196-S250 PolarHBondContact O-N 2.85Å; H196-S250 PolarHBondContact O-OG 3.36Å; E197-S250 PolarHBondContact N-OG 2.89Å; S250-E253 WeakPolarHBondContact CA-OE1 3.42Å |
| 251 | G | 95.3 | Very high | 97.9 | Very high | 68 Ų | 68 | 37 Ų | 37 | 70% | 0.701 | 20% | 0.202 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 89.6 | -6.7 | -176.1 | 0 | 0 | 0 | 0 | 0 | 114.8 | P249 E253 | P249-G251 PolarHBondContact O-N 2.82Å; G251-E253 WeakPolarHBondContact CA-OE2 3.43Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 3.04Å; G251-E253 PolarHBondContact N-OE2 2.89Å |
| 252 | E | 97.3 | Very high | 97.8 | Very high | 52 Ų | 52 | 35.6 Ų | 35.6 | 24% | 0.243 | 20% | 0.195 | C | C | . | . | trans | -100.3 | 4.6 | 175.7 | -66.8 | -160.2 | -159.3 | 0 | 0 | 113.8 | R218 P249 Q254 R255 Y256 | R218-E252 IonicContact CZ-OE2 3.95Å; R218-E252 IonicContact NE-OE2 3.91Å; R218-E252 IonicContact NH2-OE1 3.53Å; R218-E252 IonicContact NH2-OE2 3.73Å; R218-E252 PolarHBondContact NH2-OE2 3.3Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.11Å; P249-E252 HydrophobicContact CG-CG 4.5Å; P249-E252 WeakPolarHBondContact O-CB 3.42Å; P249-E252 PolarHBondContact O-N 3.04Å; E252-Q254 PolarHBondContact O-N 3.13Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; E252-R255 VanDerWaalsContact CD-NH1 3.33Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.42Å; E252-R255 PolarHBondContact O-N 3.09Å; E252-R255 IonicContact OE1-NH1 3.64Å; E252-R255 IonicContact OE2-CZ 2.78Å; E252-R255 IonicContact OE2-NE 3.84Å; E252-R255 IonicContact OE2-NH1 3.52Å; E252-R255 PolarHBondContact OE2-NH1 3.49Å; E252-Y256 HydrophobicContact CB-CE2 4.32Å; E252-Y256 WeakPolarHBondContact O-CD2 3.25Å | ||
| 253 | E | 96.8 | Very high | 97.7 | Very high | 21 Ų | 21 | 41.3 Ų | 41.3 | 10% | 0.098 | 22% | 0.222 | C | C | . | . | G | 310 helix | trans | -57.3 | -34.6 | -170.3 | -58.2 | 83 | 179.2 | 0 | 0 | 112.5 | H190 L200 V248 S250 G251 R255 Y256 W273 | H190-E253 IonicContact NE2-OE1 3.55Å; L200-E253 HydrophobicContact CD1-CB 4.13Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CG 4.39Å; V248-E253 HydrophobicContact CG2-CG 3.98Å; S250-E253 WeakPolarHBondContact CA-OE1 3.42Å; G251-E253 WeakPolarHBondContact CA-OE2 3.43Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 3.04Å; G251-E253 PolarHBondContact N-OE2 2.89Å; E253-R255 PolarHBondContact O-N 3.36Å; E253-Y256 PolarHBondContact O-N 3.27Å; E253-Y256 VanDerWaalsContact O-N 3.13Å; E253-W273 HydrophobicContact CB-CD2 4.49Å; E253-W273 HydrophobicContact CB-CE3 3.5Å; E253-W273 HydrophobicContact CB-CZ3 4.05Å; E253-W273 HydrophobicContact CG-CE3 3.6Å; E253-W273 HydrophobicContact CG-CZ3 3.74Å |
| 254 | Q | 96.7 | Very high | 97.6 | Very high | 105 Ų | 105 | 41.1 Ų | 41.1 | 49% | 0.491 | 23% | 0.228 | S | C | . | . | G | 310 helix | trans | -70 | -16.2 | 179.8 | -64.3 | -58.3 | -46 | 0 | 0 | 114.4 | E252 W273 | E252-Q254 PolarHBondContact O-N 3.13Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; Q254-W273 PolarHBondContact NE2-O 2.87Å |
| 255 | R | 97.7 | Very high | 97.6 | Very high | 97 Ų | 97 | 42.3 Ų | 42.3 | 37% | 0.366 | 23% | 0.234 | S | C | . | . | G | 310 helix | trans | -75.9 | -17.4 | 173.5 | -63.6 | 175 | 68 | 178.5 | 6.1 | 112 | R218 D219 E252 E253 | R218-R255 WeakPolarHBondContact CA-O 3.48Å; R218-R255 HydrophobicContact CG-CB 4.38Å; D219-R255 PolarHBondContact N-O 3.49Å; D219-R255 IonicContact OD1-NE 3.8Å; D219-R255 PolarHBondContact OD1-NE 2.86Å; D219-R255 IonicContact OD2-CZ 3.57Å; D219-R255 IonicContact OD2-NE 2.72Å; D219-R255 PolarHBondContact OD2-NE 3.18Å; D219-R255 IonicContact OD2-NH2 3.51Å; D219-R255 PolarHBondContact OD2-NH2 3.47Å; E252-R255 VanDerWaalsContact CD-NH1 3.33Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.42Å; E252-R255 PolarHBondContact O-N 3.09Å; E252-R255 IonicContact OE1-NH1 3.64Å; E252-R255 IonicContact OE2-CZ 2.78Å; E252-R255 IonicContact OE2-NE 3.84Å; E252-R255 IonicContact OE2-NH1 3.52Å; E252-R255 PolarHBondContact OE2-NH1 3.49Å; E253-R255 PolarHBondContact O-N 3.36Å |
| 256 | Y | 98.2 | Very high | 97.5 | Very high | 9 Ų | 9 | 48.6 Ų | 48.6 | 4% | 0.035 | 28% | 0.275 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.8 | 132.4 | -176.7 | -66.7 | -98.2 | 0 | 0 | 0 | 111.3 | Q217 R218 Q223 V246 V248 E252 E253 | Q217-Y256 CarbonylContact O-C 3.52Å; Q217-Y256 VanDerWaalsContact O-CA 3.24Å; Q217-Y256 WeakPolarHBondContact O-CA 3.41Å; R218-Y256 HydrophobicContact CB-CD1 4.01Å; R218-Y256 HydrophobicContact CB-CE1 3.78Å; R218-Y256 WeakPolarHBondContact CD-OH 3.36Å; R218-Y256 HydrophobicContact CG-CD1 4.34Å; R218-Y256 HydrophobicContact CG-CE1 3.91Å; R218-Y256 HydrophobicContact CG-CE2 4.13Å; R218-Y256 PolarHBondContact NE-OH 3.02Å; Q223-Y256 HydrophobicContact CG-CE1 4.47Å; V246-Y256 HydrophobicContact CG2-CD1 4.08Å; V248-Y256 HydrophobicContact CB-CD2 4Å; V248-Y256 HydrophobicContact CB-CE2 3.67Å; V248-Y256 HydrophobicContact CG1-CD1 3.76Å; V248-Y256 HydrophobicContact CG1-CD2 3.58Å; V248-Y256 HydrophobicContact CG1-CE1 3.68Å; V248-Y256 HydrophobicContact CG1-CE2 3.51Å; V248-Y256 HydrophobicContact CG1-CG 3.7Å; E252-Y256 HydrophobicContact CB-CE2 4.32Å; E252-Y256 WeakPolarHBondContact O-CD2 3.25Å; E253-Y256 PolarHBondContact O-N 3.27Å; E253-Y256 VanDerWaalsContact O-N 3.13Å |
| 257 | T | 98.3 | Very high | 97.5 | Very high | 7 Ų | 7 | 55.6 Ų | 55.6 | 4% | 0.043 | 31% | 0.305 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125 | 132.8 | 174.9 | 44.4 | 0 | 0 | 0 | 0 | 110.8 | W216 Q217 H259 T270 L271 R272 | W216-T257 WeakPolarHBondContact CA-O 3.47Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; Q217-T257 PolarHBondContact N-O 2.94Å; Q217-T257 PolarHBondContact O-N 3.29Å; T257-H259 WeakPolarHBondContact CB-NE2 3.35Å; T257-H259 PolarHBondContact O-CD2 3.06Å; T257-H259 PolarHBondContact OG1-NE2 3.46Å; T257-T270 HydrophobicContact CG2-CG2 3.82Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.37Å; T257-R272 HydrophobicContact CG2-CG 3.53Å |
| 258 | C | 98.5 | Very high | 97.5 | Very high | 0 Ų | 0 | 55.7 Ų | 55.7 | 0% | 0 | 31% | 0.307 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -90.9 | 130.7 | 167.2 | 175.5 | 0 | 0 | 0 | 0 | 109.8 | C202 T215 W216 T270 L271 | C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.43Å; C202-C258 WeakPolarHBondContact SG-CB 3.26Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.04Å; T215-C258 CarbonylContact O-C 3.57Å; T215-C258 WeakPolarHBondContact O-CA 3.4Å; W216-C258 HydrophobicContact CD2-CB 4.21Å; W216-C258 HydrophobicContact CE3-CB 4.18Å; W216-C258 HydrophobicContact CH2-CB 4.06Å; W216-C258 HydrophobicContact CZ2-CB 4.08Å; W216-C258 HydrophobicContact CZ3-CB 4.1Å; C258-T270 CarbonylContact O-C 3.53Å; C258-T270 WeakPolarHBondContact O-CA 3.46Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 3.34Å; C258-L271 PolarHBondContact O-N 3.13Å |
| 259 | H | 98.4 | Very high | 97.5 | Very high | 36 Ų | 36 | 58.2 Ų | 58.2 | 17% | 0.167 | 32% | 0.32 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -110.5 | 129.9 | 176.9 | -64.4 | -107.7 | 0 | 0 | 0 | 109.7 | L214 T215 Q217 T257 L269 T270 | L214-H259 WeakPolarHBondContact CA-O 3.44Å; T215-H259 PolarHBondContact N-O 2.96Å; T215-H259 PolarHBondContact O-N 2.98Å; Q217-H259 PolarHBondContact OE1-CE1 3.27Å; Q217-H259 PolarHBondContact OE1-NE2 2.68Å; T257-H259 WeakPolarHBondContact CB-NE2 3.35Å; T257-H259 PolarHBondContact O-CD2 3.06Å; T257-H259 PolarHBondContact OG1-NE2 3.46Å; H259-L269 WeakPolarHBondContact CA-O 2.82Å; H259-T270 PolarHBondContact ND1-OG1 2.69Å |
| 260 | V | 98.7 | Very high | 97.5 | Very high | 0 Ų | 0 | 60 Ų | 60 | 0% | 0 | 33% | 0.33 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -123.4 | 122.9 | -178 | -172.3 | 0 | 0 | 0 | 0 | 109.6 | P184 T186 I212 T213 L214 L265 P268 L269 L271 | P184-V260 HydrophobicContact CG-CG1 3.9Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.11Å; T186-V260 HydrophobicContact CG2-CG2 3.99Å; I212-V260 HydrophobicContact CD1-CG1 4.04Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; T213-V260 WeakPolarHBondContact O-CA 3.33Å; L214-V260 HydrophobicContact CD1-CG1 4.12Å; L214-V260 HydrophobicContact CG-CG2 4.36Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; V260-P268 WeakPolarHBondContact O-CA 3.49Å; V260-L269 HydrophobicContact CB-CB 4.34Å; V260-L269 PolarHBondContact N-O 2.86Å; V260-L269 PolarHBondContact O-N 3.29Å; V260-L271 HydrophobicContact CG2-CD1 4.07Å |
| 261 | Q | 98.6 | Very high | 97.6 | Very high | 104 Ų | 104 | 59 Ų | 59 | 49% | 0.486 | 32% | 0.32 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -119 | 131.7 | 173.7 | -53.9 | -179.1 | 1.2 | 0 | 0 | 109.6 | I212 T213 P268 | I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.47Å; T213-Q261 PolarHBondContact N-O 3.45Å; T213-Q261 PolarHBondContact O-N 2.73Å; Q261-P268 HydrophobicContact CG-CB 4.07Å; Q261-P268 HydrophobicContact CG-CG 4.12Å |
| 262 | H | 98.5 | Very high | 97.5 | Very high | 16 Ų | 16 | 63.1 Ų | 63.1 | 7% | 0.074 | 31% | 0.314 | C | S | . | . | trans | -156.7 | 145.7 | 179.3 | -177.2 | -99.1 | 0 | 0 | 0 | 108.4 | D182 P184 F207 Y208 P209 E211 I212 G264 L265 | D182-H262 PolarHBondContact O-CE1 3.09Å; P184-H262 HydrophobicContact CG-CB 4.03Å; F207-H262 AromaticContact CD2-CD2 3.88Å; F207-H262 AromaticContact CD2-NE2 3.8Å; Y208-H262 PolarHBondContact O-CE1 3.2Å; P209-H262 PolarHBondContact O-NE2 2.85Å; E211-H262 PolarHBondContact O-CD2 3.09Å; E211-H262 VanDerWaalsContact O-CD2 3.29Å; I212-H262 HydrophobicContact CD1-CB 4.44Å; I212-H262 HydrophobicContact CG1-CB 4.15Å; H262-G264 PolarHBondContact ND1-N 3.4Å; H262-G264 PolarHBondContact O-N 2.82Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.25Å; H262-L265 PolarHBondContact O-N 3.17Å | ||
| 263 | E | 96.6 | Very high | 97.2 | Very high | 143 Ų | 143 | 67.3 Ų | 67.3 | 67% | 0.668 | 33% | 0.328 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -58.5 | -32.7 | -178.2 | -176.3 | 172.9 | 180 | 0 | 0 | 112.8 | T181 L265 | T181-E263 HydrophobicContact CG2-CB 4.13Å; T181-E263 HydrophobicContact CG2-CG 4.28Å; E263-L265 PolarHBondContact O-N 3.14Å |
| 264 | G | 96.4 | Very high | 97.2 | Very high | 20 Ų | 20 | 69.7 Ų | 69.7 | 21% | 0.206 | 34% | 0.34 | C | S | . | . | T | Hydrogen-bonded Turn | trans | -72.5 | -8.7 | 177.8 | 0 | 0 | 0 | 0 | 0 | 114.7 | H262 | H262-G264 PolarHBondContact ND1-N 3.4Å; H262-G264 PolarHBondContact O-N 2.82Å |
| 265 | L | 98 | Very high | 97.2 | Very high | 26 Ų | 26 | 67.8 Ų | 67.8 | 14% | 0.136 | 33% | 0.332 | C | S | . | . | trans | -93.1 | 126.8 | 177.2 | -66.7 | 170.5 | 0 | 0 | 0 | 109.9 | P183 P184 V260 H262 E263 K267 L269 | P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.42Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.26Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.25Å; H262-L265 PolarHBondContact O-N 3.17Å; E263-L265 PolarHBondContact O-N 3.14Å; L265-K267 WeakPolarHBondContact CB-O 3.34Å; L265-K267 PolarHBondContact O-N 3.27Å; L265-L269 HydrophobicContact CD1-CD1 4.08Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.78Å; L265-L269 HydrophobicContact CD2-CD2 4.5Å; L265-L269 HydrophobicContact CD2-CG 4.01Å | ||
| 266 | P | 97 | Very high | 97.2 | Very high | 134 Ų | 134 | 66.2 Ų | 66.2 | 87% | 0.87 | 33% | 0.33 | S | S | * | . | S | Bend | trans | -65.9 | -22.1 | 177.1 | 27.3 | -34.9 | 0 | 0 | 0 | 112.7 | ||
| 267 | K | 97.2 | Very high | 97.1 | Very high | 150 Ų | 150 | 69.5 Ų | 69.5 | 65% | 0.652 | 35% | 0.347 | S | S | * | . | S | Bend | trans | -151.1 | 151.4 | 172.2 | 61.5 | -178.1 | -179.2 | 178.5 | 0 | 109.4 | L265 | L265-K267 WeakPolarHBondContact CB-O 3.34Å; L265-K267 PolarHBondContact O-N 3.27Å |
| 268 | P | 97.8 | Very high | 97.1 | Very high | 77 Ų | 77 | 73.4 Ų | 73.4 | 50% | 0.5 | 37% | 0.366 | S | S | . | . | trans | -52.4 | 143.7 | 172.5 | -27.3 | 36.1 | 0 | 0 | 0 | 112.2 | V260 Q261 | V260-P268 WeakPolarHBondContact O-CA 3.49Å; Q261-P268 HydrophobicContact CG-CB 4.07Å; Q261-P268 HydrophobicContact CG-CG 4.12Å | ||
| 269 | L | 98.1 | Very high | 97 | Very high | 52 Ų | 52 | 78.3 Ų | 78.3 | 27% | 0.272 | 39% | 0.391 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -93.5 | 147 | 174 | -61.1 | 178.5 | 0 | 0 | 0 | 110.2 | T186 H259 V260 L265 | T186-L269 HydrophobicContact CG2-CD1 4.3Å; H259-L269 WeakPolarHBondContact CA-O 2.82Å; V260-L269 HydrophobicContact CB-CB 4.34Å; V260-L269 PolarHBondContact N-O 2.86Å; V260-L269 PolarHBondContact O-N 3.29Å; L265-L269 HydrophobicContact CD1-CD1 4.08Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.78Å; L265-L269 HydrophobicContact CD2-CD2 4.5Å; L265-L269 HydrophobicContact CD2-CG 4.01Å |
| 270 | T | 98.1 | Very high | 96.9 | Very high | 85 Ų | 85 | 81.4 Ų | 81.4 | 52% | 0.521 | 41% | 0.407 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.9 | 121.1 | 171.4 | -56.6 | 0 | 0 | 0 | 0 | 108 | T257 C258 H259 | T257-T270 HydrophobicContact CG2-CG2 3.82Å; C258-T270 CarbonylContact O-C 3.53Å; C258-T270 WeakPolarHBondContact O-CA 3.46Å; H259-T270 PolarHBondContact ND1-OG1 2.69Å |
| 271 | L | 96.8 | Very high | 96.7 | Very high | 37 Ų | 37 | 87.6 Ų | 87.6 | 19% | 0.194 | 44% | 0.438 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.5 | 144.1 | -173.7 | -59.1 | 158.8 | 0 | 0 | 0 | 109.4 | T186 M188 T257 C258 V260 | T186-L271 HydrophobicContact CG2-CD1 4.23Å; M188-L271 HydrophobicContact CG-CB 4.32Å; M188-L271 HydrophobicContact SD-CB 3.77Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.37Å; C258-L271 HydrophobicContact CB-CB 4.28Å; C258-L271 PolarHBondContact N-O 3.34Å; C258-L271 PolarHBondContact O-N 3.13Å; V260-L271 HydrophobicContact CG2-CD1 4.07Å |
| 272 | R | 94.7 | Very high | 96.6 | Very high | 154 Ų | 154 | 86.3 Ų | 86.3 | 58% | 0.581 | 43% | 0.434 | S | S | * | . | trans | -130.3 | 159.1 | 170.2 | -69.6 | -174 | 176.1 | 158.6 | 0.8 | 108.5 | T257 | T257-R272 HydrophobicContact CG2-CG 3.53Š| ||
| 273 | W | 89.8 | Confident | 96.4 | Very high | 141 Ų | 141 | 92.6 Ų | 92.6 | 53% | 0.534 | 47% | 0.467 | S | S | . | . | trans | -71.9 | 0 | 174.1 | -177.6 | 47.9 | 0 | 0 | 0 | 110.8 | M188 H190 L200 E253 Q254 | M188-W273 HydrophobicContact CE-CB 3.54Å; H190-W273 HydrophobicContact CB-CD2 4.1Å; H190-W273 HydrophobicContact CB-CG 4.29Å; H190-W273 HydrophobicContact CB-CZ2 3.9Å; H190-W273 VanDerWaalsContact CB-NE1 3.35Å; H190-W273 AromaticContact CD2-CZ2 3.97Å; H190-W273 AromaticContact CE1-CH2 3.95Å; H190-W273 AromaticContact CG-CE2 3.65Å; H190-W273 AromaticContact CG-CZ2 3.6Å; H190-W273 AromaticContact ND1-CZ2 3.68Å; H190-W273 AromaticContact NE2-CH2 3.96Å; L200-W273 HydrophobicContact CD2-CB 4Å; L200-W273 HydrophobicContact CD2-CD2 4.43Å; L200-W273 HydrophobicContact CD2-CG 4.07Å; E253-W273 HydrophobicContact CB-CD2 4.49Å; E253-W273 HydrophobicContact CB-CE3 3.5Å; E253-W273 HydrophobicContact CB-CZ3 4.05Å; E253-W273 HydrophobicContact CG-CE3 3.6Å; E253-W273 HydrophobicContact CG-CZ3 3.74Å; Q254-W273 PolarHBondContact NE2-O 2.87Å |
Retrieved 273 of 273 residues in 1330.8 ms
(Link to these results)