| Site | Residue | pLDDT | pLDDT confidence | pLDDT10 | pLDDT10 confidence | SASA | SASA [Ų] | SASA10 | SASA10 [Ų] | RSA | RSA unformatted | RSA10 | RSA10 unformatted | Surface | Surface10 (not used) | Disorder (not used) | Disorder | Sec. str. | Secondary structure | Isomer | Phi (φ) | Psi (ψ) | Omega (ω) | Chi 1 (χ1) | Chi 2 (χ2) | Chi 3 (χ3) | Chi 4 (χ4) | Chi 5 (χ5) | Tau (τ) | Contacts (colored by PAE) | Contact details |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | M | 39.2 | Very low | 28.8 | Very low | 237 Ų | 237 | 154.3 Ų | 154.3 | 100% | 1.167 | 81% | 0.814 | S | S | * | * | 0 | 102.4 | 0 | -60.9 | 156.5 | 82.2 | 0 | 0 | 105.4 | |||||
| 2 | S | 30.5 | Very low | 28.2 | Very low | 125 Ų | 125 | 150.7 Ų | 150.7 | 87% | 0.874 | 80% | 0.802 | S | S | * | * | cis | 76.7 | 89 | 48.8 | -163.9 | 0 | 0 | 0 | 0 | 113.2 | ||||
| 3 | S | 35 | Very low | 27.9 | Very low | 116 Ų | 116 | 146.2 Ų | 146.2 | 81% | 0.811 | 78% | 0.784 | S | S | * | * | trans | -160.5 | 75.3 | 167.1 | 43.4 | 0 | 0 | 0 | 0 | 111.6 | ||||
| 4 | A | 32.1 | Very low | 27.4 | Very low | 89 Ų | 89 | 144.4 Ų | 144.4 | 74% | 0.736 | 78% | 0.78 | S | S | * | * | trans | 44.7 | 85.4 | 155.4 | 0 | 0 | 0 | 0 | 0 | 118.7 | R6 | A4-R6 PolarHBondContact O-N 2.71Š| ||
| 5 | L | 29.9 | Very low | 27.3 | Very low | 150 Ų | 150 | 146.5 Ų | 146.5 | 79% | 0.785 | 77% | 0.774 | S | S | * | * | trans | -65.1 | 100.1 | 156.1 | -155.8 | 81.1 | 0 | 0 | 0 | 108.6 | F7 | L5-F7 HydrophobicContact CD2-CD2 4.38Å; L5-F7 HydrophobicContact CD2-CE2 3.8Å; L5-F7 HydrophobicContact CD2-CZ 4.25Å; L5-F7 PolarHBondContact O-N 3.13Å | ||
| 6 | R | 30.2 | Very low | 27 | Very low | 237 Ų | 237 | 146.2 Ų | 146.2 | 89% | 0.894 | 77% | 0.767 | S | S | * | * | trans | -71.2 | 91.3 | 177.7 | -78.9 | -172.7 | 173.6 | -174.6 | -1 | 110.1 | A4 L8 | A4-R6 PolarHBondContact O-N 2.71Å; R6-L8 PolarHBondContact O-N 3.35Å | ||
| 7 | F | 28.9 | Very low | 26.9 | Very low | 173 Ų | 173 | 146.3 Ų | 146.3 | 76% | 0.759 | 76% | 0.76 | S | S | * | * | trans | -60.2 | 103.2 | 164.3 | -87 | -88.3 | 0 | 0 | 0 | 109.5 | L5 V9 | L5-F7 HydrophobicContact CD2-CD2 4.38Å; L5-F7 HydrophobicContact CD2-CE2 3.8Å; L5-F7 HydrophobicContact CD2-CZ 4.25Å; L5-F7 PolarHBondContact O-N 3.13Å; F7-V9 VanDerWaalsContact C-N 3.33Å; F7-V9 PolarHBondContact O-N 3.08Å | ||
| 8 | L | 23.3 | Very low | 26.9 | Very low | 152 Ų | 152 | 146.3 Ų | 146.3 | 80% | 0.796 | 75% | 0.753 | S | S | * | * | trans | -70.3 | 95.3 | 165.2 | -170.5 | 79.7 | 0 | 0 | 0 | 107.2 | R6 L10 | R6-L8 PolarHBondContact O-N 3.35Å; L8-L10 HydrophobicContact CD2-CD1 4.47Å; L8-L10 HydrophobicContact CD2-CG 4.38Å; L8-L10 PolarHBondContact O-N 3.16Å | ||
| 9 | V | 23.7 | Very low | 27.1 | Very low | 108 Ų | 108 | 143.4 Ų | 143.4 | 66% | 0.655 | 75% | 0.746 | S | S | * | * | trans | -68.7 | 87.9 | 172.8 | -178.5 | 0 | 0 | 0 | 0 | 107.8 | F7 F11 | F7-V9 VanDerWaalsContact C-N 3.33Å; F7-V9 PolarHBondContact O-N 3.08Å; V9-F11 VanDerWaalsContact C-N 3.29Å; V9-F11 HydrophobicContact CG1-CD2 3.96Å; V9-F11 HydrophobicContact CG1-CE2 3.91Å; V9-F11 PolarHBondContact O-N 3.23Å | ||
| 10 | L | 21.5 | Very low | 27.4 | Very low | 132 Ų | 132 | 144.2 Ų | 144.2 | 69% | 0.691 | 74% | 0.744 | S | S | * | * | trans | -64.3 | 94.4 | 167.9 | -108.2 | 161.6 | 0 | 0 | 0 | 107.5 | L8 V12 | L8-L10 HydrophobicContact CD2-CD1 4.47Å; L8-L10 HydrophobicContact CD2-CG 4.38Å; L8-L10 PolarHBondContact O-N 3.16Å; L10-V12 PolarHBondContact O-N 2.72Å | ||
| 11 | F | 22 | Very low | 27.9 | Very low | 178 Ų | 178 | 139.5 Ų | 139.5 | 78% | 0.781 | 72% | 0.723 | S | S | * | * | trans | -62.2 | 84.4 | 157.5 | -86.3 | -92.3 | 0 | 0 | 0 | 107.6 | V9 T13 | V9-F11 VanDerWaalsContact C-N 3.29Å; V9-F11 HydrophobicContact CG1-CD2 3.96Å; V9-F11 HydrophobicContact CG1-CE2 3.91Å; V9-F11 PolarHBondContact O-N 3.23Å; F11-T13 PolarHBondContact O-N 3.46Å | ||
| 12 | V | 22.1 | Very low | 28.1 | Very low | 111 Ų | 111 | 138.1 Ų | 138.1 | 67% | 0.673 | 71% | 0.705 | S | S | * | * | trans | -66.5 | 86.8 | 158 | -179.2 | 0 | 0 | 0 | 0 | 105.3 | L10 V14 | L10-V12 PolarHBondContact O-N 2.72Å; V12-V14 VanDerWaalsContact C-N 3.29Å; V12-V14 PolarHBondContact O-N 3.3Å | ||
| 13 | T | 23.7 | Very low | 28.9 | Very low | 92 Ų | 92 | 141.1 Ų | 141.1 | 56% | 0.564 | 70% | 0.698 | S | S | * | * | trans | -58 | 101 | 166.1 | -55.2 | 0 | 0 | 0 | 0 | 106 | F11 Y15 | F11-T13 PolarHBondContact O-N 3.46Å; T13-Y15 HydrophobicContact CG2-CD2 3.92Å; T13-Y15 HydrophobicContact CG2-CE2 3.88Å; T13-Y15 PolarHBondContact O-N 3.24Å | ||
| 14 | V | 22.1 | Very low | 29.9 | Very low | 122 Ų | 122 | 136.2 Ų | 136.2 | 74% | 0.739 | 66% | 0.663 | S | S | * | * | trans | -66.3 | 88.4 | 169.5 | -179.7 | 0 | 0 | 0 | 0 | 105.9 | V12 E16 | V12-V14 VanDerWaalsContact C-N 3.29Å; V12-V14 PolarHBondContact O-N 3.3Å; V14-E16 VanDerWaalsContact C-N 3.27Å; V14-E16 PolarHBondContact O-N 2.89Å | ||
| 15 | Y | 24.6 | Very low | 31.1 | Very low | 176 Ų | 176 | 136.7 Ų | 136.7 | 69% | 0.69 | 65% | 0.653 | S | S | * | * | trans | -60.1 | 100.6 | 161.2 | -85.8 | -89.7 | 0 | 0 | 0 | 106 | T13 F17 | T13-Y15 HydrophobicContact CG2-CD2 3.92Å; T13-Y15 HydrophobicContact CG2-CE2 3.88Å; T13-Y15 PolarHBondContact O-N 3.24Å; Y15-F17 PolarHBondContact O-N 2.86Å | ||
| 16 | E | 22.9 | Very low | 32.5 | Very low | 141 Ų | 141 | 129.7 Ų | 129.7 | 66% | 0.659 | 62% | 0.616 | S | S | * | * | trans | -54 | 91.8 | 148.8 | -74.8 | -166.4 | 139.9 | 0 | 0 | 106.4 | V14 K18 | V14-E16 VanDerWaalsContact C-N 3.27Å; V14-E16 PolarHBondContact O-N 2.89Å; E16-K18 HydrophobicContact CB-CG 4.18Å; E16-K18 PolarHBondContact O-N 2.86Å; E16-K18 WeakPolarHBondContact OE2-CE 3.4Å; E16-K18 IonicContact OE2-NZ 3.19Å; E16-K18 PolarHBondContact OE2-NZ 3.15Å | ||
| 17 | F | 25 | Very low | 33.8 | Very low | 148 Ų | 148 | 121.9 Ų | 121.9 | 65% | 0.649 | 59% | 0.59 | S | S | * | * | trans | -64.5 | 82.9 | 160.2 | -98.5 | -80.3 | 0 | 0 | 0 | 106.4 | Y15 C19 Y46 | Y15-F17 PolarHBondContact O-N 2.86Å; F17-C19 VanDerWaalsContact C-N 3.29Å; F17-C19 PolarHBondContact O-N 2.88Å; F17-Y46 VanDerWaalsContact CD1-OH 3.3Å; F17-Y46 WeakPolarHBondContact CD1-OH 3.13Å; F17-Y46 WeakPolarHBondContact CE1-OH 2.93Å | ||
| 18 | K | 26.7 | Very low | 34.7 | Very low | 146 Ų | 146 | 114.1 Ų | 114.1 | 64% | 0.635 | 56% | 0.559 | S | S | * | * | trans | -60.7 | 97.2 | 175.3 | -74.6 | -176.2 | 178.9 | 173 | 0 | 107.2 | E16 F20 | E16-K18 HydrophobicContact CB-CG 4.18Å; E16-K18 PolarHBondContact O-N 2.86Å; E16-K18 WeakPolarHBondContact OE2-CE 3.4Å; E16-K18 IonicContact OE2-NZ 3.19Å; E16-K18 PolarHBondContact OE2-NZ 3.15Å; K18-F20 VanDerWaalsContact O-CD2 3.25Å; K18-F20 WeakPolarHBondContact O-CD2 3.32Å; K18-F20 PolarHBondContact O-N 3.28Å | ||
| 19 | C | 31.6 | Very low | 35.9 | Very low | 91 Ų | 91 | 109 Ų | 109 | 62% | 0.615 | 53% | 0.53 | S | S | * | . | trans | -55.6 | 103.2 | 173.3 | -92.9 | 0 | 0 | 0 | 0 | 108.8 | F17 C21 | F17-C19 VanDerWaalsContact C-N 3.29Å; F17-C19 PolarHBondContact O-N 2.88Å; C19-C21 PolarHBondContact O-N 2.8Å | ||
| 20 | F | 33.1 | Very low | 37 | Very low | 160 Ų | 160 | 105.3 Ų | 105.3 | 70% | 0.702 | 51% | 0.505 | S | S | * | . | trans | -74.1 | 60.3 | 170.4 | -87 | -87.7 | 0 | 0 | 0 | 109.1 | K18 Q43 | K18-F20 VanDerWaalsContact O-CD2 3.25Å; K18-F20 WeakPolarHBondContact O-CD2 3.32Å; K18-F20 PolarHBondContact O-N 3.28Å; F20-Q43 PolarHBondContact O-OE1 3.2Å | ||
| 21 | C | 37.7 | Very low | 38 | Very low | 45 Ų | 45 | 100.2 Ų | 100.2 | 30% | 0.304 | 48% | 0.479 | S | S | . | . | trans | -99.6 | -1.9 | -179.7 | -65.3 | 0 | 0 | 0 | 0 | 112.5 | C19 Y23 | C19-C21 PolarHBondContact O-N 2.8Å; C21-Y23 PolarHBondContact O-N 2.87Å | ||
| 22 | R | 43.3 | Very low | 39.1 | Very low | 208 Ų | 208 | 92.7 Ų | 92.7 | 79% | 0.785 | 45% | 0.447 | S | S | * | . | S | Bend | trans | -70.9 | -33.2 | -150.5 | -78 | -166.4 | 168.4 | -163.9 | -5.9 | 116 | ||
| 23 | Y | 47.8 | Very low | 40.7 | Very low | 189 Ų | 189 | 90.9 Ų | 90.9 | 74% | 0.741 | 43% | 0.434 | S | S | * | . | trans | -153.1 | 118.8 | 175.1 | -60.8 | -72.6 | 0 | 0 | 0 | 111.7 | C21 Q43 | C21-Y23 PolarHBondContact O-N 2.87Å; Y23-Q43 PolarHBondContact O-NE2 2.87Å | ||
| 24 | I | 54.6 | Low | 42.6 | Very low | 12 Ų | 12 | 87.5 Ų | 87.5 | 6% | 0.062 | 42% | 0.417 | C | S | . | . | trans | -96.1 | 137.4 | 151.5 | -59.9 | -176.7 | 0 | 0 | 0 | 106.8 | W40 F45 Y88 V90 S100 | I24-W40 HydrophobicContact CG2-CB 4.34Å; I24-F45 HydrophobicContact CD1-CE2 3.61Å; I24-F45 HydrophobicContact CD1-CZ 3.62Å; I24-F45 HydrophobicContact CG1-CE2 4.16Å; I24-F45 HydrophobicContact CG1-CZ 3.99Å; I24-Y88 HydrophobicContact CD1-CD1 4.05Å; I24-Y88 HydrophobicContact CD1-CE1 3.69Å; I24-Y88 HydrophobicContact CG2-CD1 3.93Å; I24-Y88 HydrophobicContact CG2-CE1 4.16Å; I24-V90 HydrophobicContact CD1-CG2 3.56Å; I24-S100 PolarHBondContact O-OG 2.81Å | ||
| 25 | N | 59.1 | Low | 44.8 | Very low | 99 Ų | 99 | 84.4 Ų | 84.4 | 53% | 0.529 | 40% | 0.395 | S | S | . | . | trans | -116.6 | 85 | 177.7 | -172.9 | 10.4 | 0 | 0 | 0 | 109.4 | H27 | N25-H27 PolarHBondContact O-N 2.66Å; N25-H27 PolarHBondContact O-ND1 3.33Å | ||
| 26 | L | 59 | Low | 46.7 | Very low | 4 Ų | 4 | 76 Ų | 76 | 2% | 0.021 | 36% | 0.362 | C | S | . | . | trans | -65.6 | 124.9 | 166.9 | 179.4 | 68 | 0 | 0 | 0 | 108.4 | L38 W40 L53 F86 S100 | L26-L38 HydrophobicContact CD1-CB 4.35Å; L26-W40 HydrophobicContact CD1-CB 4.22Å; L26-W40 HydrophobicContact CD1-CE3 4.1Å; L26-L53 HydrophobicContact CD1-CD1 3.78Å; L26-L53 HydrophobicContact CD2-CD1 4.16Å; L26-F86 HydrophobicContact CD2-CB 3.91Å; L26-F86 WeakPolarHBondContact CD2-O 3.45Å; L26-S100 WeakPolarHBondContact CD2-O 3.05Å; L26-S100 PolarHBondContact N-OG 3.48Å | ||
| 27 | H | 57.2 | Low | 48.8 | Very low | 73 Ų | 73 | 70.9 Ų | 70.9 | 34% | 0.338 | 34% | 0.338 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -141.6 | 113.5 | 175.7 | 55 | -71.4 | 0 | 0 | 0 | 109.5 | N25 Q39 | N25-H27 PolarHBondContact O-N 2.66Å; N25-H27 PolarHBondContact O-ND1 3.33Å; H27-Q39 PolarHBondContact N-O 2.92Å; H27-Q39 PolarHBondContact ND1-O 2.86Å; H27-Q39 PolarHBondContact O-N 2.87Å |
| 28 | G | 47.8 | Very low | 50.8 | Low | 10 Ų | 10 | 63.8 Ų | 63.8 | 10% | 0.103 | 31% | 0.308 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -84.1 | 165.5 | 172.2 | 0 | 0 | 0 | 0 | 0 | 113.5 | Y102 | G28-Y102 PolarHBondContact O-OH 2.81Å |
| 29 | K | 47.8 | Very low | 52.6 | Low | 43 Ų | 43 | 59.4 Ų | 59.4 | 19% | 0.187 | 29% | 0.289 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -154.8 | 121 | -178.5 | -161.8 | -178.7 | -149.4 | -173.8 | 0 | 109.9 | I31 I36 I37 P287 D288 | K29-I31 HydrophobicContact CB-CG1 4.22Å; K29-I31 HydrophobicContact CD-CD1 4.07Å; K29-I31 HydrophobicContact CD-CG1 4.08Å; K29-I31 HydrophobicContact CG-CG1 4.09Å; K29-I31 PolarHBondContact O-N 3.49Å; K29-I36 CarbonylContact O-C 3.59Å; K29-I36 WeakPolarHBondContact O-CA 3.46Å; K29-I37 PolarHBondContact N-O 2.79Å; K29-I37 PolarHBondContact O-N 2.72Å; K29-P287 VanDerWaalsContact CE-O 3.29Å; K29-P287 WeakPolarHBondContact CE-O 2.83Å; K29-P287 PolarHBondContact NZ-O 2.88Å; K29-D288 WeakPolarHBondContact CE-OD1 3.39Å; K29-D288 VanDerWaalsContact NZ-CA 3.35Å; K29-D288 IonicContact NZ-OD1 2.76Å; K29-D288 PolarHBondContact NZ-OD1 3.35Å |
| 30 | Q | 47.1 | Very low | 54.4 | Low | 31 Ų | 31 | 55.4 Ų | 55.4 | 15% | 0.145 | 26% | 0.261 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -64.4 | 125 | 164.5 | -175.1 | 175.2 | -2.6 | 0 | 0 | 108.5 | T32 Y106 I107 | Q30-T32 WeakPolarHBondContact CG-O 3.28Å; Q30-Y106 HydrophobicContact CG-CD2 4.11Å; Q30-Y106 HydrophobicContact CG-CE2 3.85Å; Q30-Y106 VanDerWaalsContact NE2-CE2 3.35Å; Q30-I107 PolarHBondContact NE2-O 3.14Å; Q30-I107 PolarHBondContact OE1-O 3.08Å |
| 31 | I | 42.9 | Very low | 55.7 | Low | 26 Ų | 26 | 51.3 Ų | 51.3 | 13% | 0.133 | 25% | 0.25 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -116.5 | -23.8 | -176.2 | -71.4 | -157.4 | 0 | 0 | 0 | 112.2 | K29 E35 I37 K313 | K29-I31 HydrophobicContact CB-CG1 4.22Å; K29-I31 HydrophobicContact CD-CD1 4.07Å; K29-I31 HydrophobicContact CD-CG1 4.08Å; K29-I31 HydrophobicContact CG-CG1 4.09Å; K29-I31 PolarHBondContact O-N 3.49Å; I31-E35 PolarHBondContact N-O 3.29Å; I31-I37 HydrophobicContact CB-CD1 4.41Å; I31-I37 HydrophobicContact CB-CG1 4.2Å; I31-I37 HydrophobicContact CD1-CB 3.81Å; I31-I37 HydrophobicContact CD1-CD1 4.07Å; I31-I37 HydrophobicContact CD1-CG1 4.09Å; I31-I37 HydrophobicContact CD1-CG2 4.44Å; I31-I37 HydrophobicContact CG1-CB 4.14Å; I31-I37 HydrophobicContact CG1-CG1 4.27Å; I31-I37 HydrophobicContact CG2-CD1 4.33Å; I31-K313 HydrophobicContact CG2-CD 3.82Å; I31-K313 PolarHBondContact O-NZ 2.85Å |
| 32 | T | 45.6 | Very low | 56.7 | Low | 20 Ų | 20 | 50.8 Ų | 50.8 | 12% | 0.123 | 24% | 0.244 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -145.5 | 177.6 | 172.9 | 62.1 | 0 | 0 | 0 | 0 | 110.2 | Q30 G34 E35 H315 | Q30-T32 WeakPolarHBondContact CG-O 3.28Å; T32-G34 PolarHBondContact O-N 3.09Å; T32-E35 WeakPolarHBondContact CB-OE2 3.31Å; T32-E35 WeakPolarHBondContact CG2-OE2 3.21Å; T32-E35 WeakPolarHBondContact OG1-CB 3.34Å; T32-E35 VanDerWaalsContact OG1-CG 3.26Å; T32-E35 WeakPolarHBondContact OG1-CG 3.24Å; T32-E35 PolarHBondContact OG1-N 2.92Å; T32-E35 PolarHBondContact OG1-OE2 2.74Å; T32-H315 WeakPolarHBondContact CG2-NE2 3.43Å |
| 33 | D | 55.2 | Low | 57.3 | Low | 72 Ų | 72 | 43.5 Ų | 43.5 | 39% | 0.385 | 22% | 0.219 | S | C | . | . | T | Hydrogen-bonded Turn | trans | -78.4 | 107.1 | 161.8 | -67.7 | -58.9 | 0 | 0 | 0 | 108.5 | Q109 | D33-Q109 WeakPolarHBondContact OD1-CA 3.2Å; D33-Q109 WeakPolarHBondContact OD1-CB 3.29Å; D33-Q109 PolarHBondContact OD1-N 3.08Å; D33-Q109 WeakPolarHBondContact OD2-CB 3.31Å; D33-Q109 VanDerWaalsContact OD2-CD 3.3Å; D33-Q109 PolarHBondContact OD2-NE2 2.73Å |
| 34 | G | 63.7 | Low | 57.6 | Low | 21 Ų | 21 | 46.4 Ų | 46.4 | 22% | 0.216 | 23% | 0.228 | C | C | . | . | T | Hydrogen-bonded Turn | trans | 110.5 | -5.1 | -173.6 | 0 | 0 | 0 | 0 | 0 | 115.5 | T32 N76 T77 Y106 | T32-G34 PolarHBondContact O-N 3.09Å; G34-N76 CarbonylContact O-C 3.55Å; G34-N76 VanDerWaalsContact O-CA 3.3Å; G34-N76 WeakPolarHBondContact O-CA 3.15Å; G34-T77 WeakPolarHBondContact CA-OG1 3.42Å; G34-T77 PolarHBondContact N-OG1 2.89Å; G34-T77 PolarHBondContact O-N 3.18Å; G34-T77 PolarHBondContact O-OG1 3.39Å; G34-Y106 PolarHBondContact N-OH 2.89Å; G34-Y106 VanDerWaalsContact N-OH 3.09Å |
| 35 | E | 68 | Low | 57.7 | Low | 58 Ų | 58 | 47.4 Ų | 47.4 | 27% | 0.271 | 23% | 0.232 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -138.1 | 127.3 | 177.5 | -54 | 168.2 | 122.8 | 0 | 0 | 114.2 | I31 T32 T74 V75 | I31-E35 PolarHBondContact N-O 3.29Å; T32-E35 WeakPolarHBondContact CB-OE2 3.31Å; T32-E35 WeakPolarHBondContact CG2-OE2 3.21Å; T32-E35 WeakPolarHBondContact OG1-CB 3.34Å; T32-E35 VanDerWaalsContact OG1-CG 3.26Å; T32-E35 WeakPolarHBondContact OG1-CG 3.24Å; T32-E35 PolarHBondContact OG1-N 2.92Å; T32-E35 PolarHBondContact OG1-OE2 2.74Å; E35-T74 HydrophobicContact CB-CG2 4.03Å; E35-T74 HydrophobicContact CG-CG2 4.05Å; E35-V75 WeakPolarHBondContact CA-O 3.17Å |
| 36 | I | 64.8 | Low | 57.4 | Low | 0 Ų | 0 | 50 Ų | 50 | 0% | 0 | 24% | 0.236 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -100.2 | 125.2 | 160.2 | -64.4 | 161.1 | 0 | 0 | 0 | 107.5 | K29 L38 V75 T77 Y84 F86 L104 Y106 | K29-I36 CarbonylContact O-C 3.59Å; K29-I36 WeakPolarHBondContact O-CA 3.46Å; I36-L38 HydrophobicContact CG2-CD2 3.57Å; I36-L38 HydrophobicContact CG2-CG 4.19Å; I36-V75 HydrophobicContact CB-CB 4.35Å; I36-V75 PolarHBondContact N-O 2.85Å; I36-V75 PolarHBondContact O-N 3.48Å; I36-T77 HydrophobicContact CB-CG2 4.32Å; I36-T77 HydrophobicContact CD1-CG2 3.39Å; I36-T77 HydrophobicContact CG1-CG2 3.56Å; I36-Y84 HydrophobicContact CD1-CD1 3.93Å; I36-Y84 HydrophobicContact CD1-CD2 3.9Å; I36-Y84 HydrophobicContact CD1-CE1 4.08Å; I36-Y84 HydrophobicContact CD1-CE2 4.06Å; I36-Y84 HydrophobicContact CD1-CG 3.85Å; I36-F86 HydrophobicContact CD1-CE2 4.1Å; I36-F86 HydrophobicContact CD1-CZ 3.8Å; I36-F86 HydrophobicContact CG2-CE2 4.16Å; I36-F86 HydrophobicContact CG2-CZ 4.12Å; I36-L104 HydrophobicContact CD1-CD2 3.8Å; I36-L104 HydrophobicContact CG1-CD2 3.8Å; I36-L104 HydrophobicContact CG2-CD2 3.93Å; I36-Y106 HydrophobicContact CD1-CD2 4.07Å; I36-Y106 HydrophobicContact CD1-CG 4.48Å; I36-Y106 HydrophobicContact CG1-CD2 3.97Å |
| 37 | I | 66.5 | Low | 57.3 | Low | 32 Ų | 32 | 56.1 Ų | 56.1 | 16% | 0.164 | 28% | 0.279 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.3 | 112 | 168.4 | -59.6 | -162.6 | 0 | 0 | 0 | 108.9 | K29 I31 Q39 L73 T74 | K29-I37 PolarHBondContact N-O 2.79Å; K29-I37 PolarHBondContact O-N 2.72Å; I31-I37 HydrophobicContact CB-CD1 4.41Å; I31-I37 HydrophobicContact CB-CG1 4.2Å; I31-I37 HydrophobicContact CD1-CB 3.81Å; I31-I37 HydrophobicContact CD1-CD1 4.07Å; I31-I37 HydrophobicContact CD1-CG1 4.09Å; I31-I37 HydrophobicContact CD1-CG2 4.44Å; I31-I37 HydrophobicContact CG1-CB 4.14Å; I31-I37 HydrophobicContact CG1-CG1 4.27Å; I31-I37 HydrophobicContact CG2-CD1 4.33Å; I37-Q39 HydrophobicContact CG2-CG 4.33Å; I37-L73 CarbonylContact C-O 3.57Å; I37-L73 WeakPolarHBondContact CA-O 3.35Å; I37-T74 HydrophobicContact CD1-CG2 4.43Å; I37-T74 WeakPolarHBondContact CD1-OG1 3.26Å; I37-T74 HydrophobicContact CG1-CG2 4.11Å |
| 38 | L | 67 | Low | 57.7 | Low | 0 Ų | 0 | 61.3 Ų | 61.3 | 0% | 0 | 30% | 0.296 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.1 | 138.2 | 172.6 | -54.8 | 179.7 | 0 | 0 | 0 | 109 | L26 I36 W40 L53 T72 L73 V75 F86 Y102 | L26-L38 HydrophobicContact CD1-CB 4.35Å; I36-L38 HydrophobicContact CG2-CD2 3.57Å; I36-L38 HydrophobicContact CG2-CG 4.19Å; L38-W40 HydrophobicContact CB-CZ3 4.32Å; L38-L53 HydrophobicContact CB-CD1 4.48Å; L38-L53 HydrophobicContact CD1-CD1 3.51Å; L38-L53 HydrophobicContact CD1-CD2 3.6Å; L38-L53 HydrophobicContact CD1-CG 4.23Å; L38-T72 CarbonylContact O-C 3.55Å; L38-T72 WeakPolarHBondContact O-CA 3.3Å; L38-L73 HydrophobicContact CB-CB 4.41Å; L38-L73 HydrophobicContact CD1-CD2 4.4Å; L38-L73 PolarHBondContact N-O 3.5Å; L38-L73 PolarHBondContact O-N 2.94Å; L38-V75 HydrophobicContact CD1-CG2 3.95Å; L38-V75 HydrophobicContact CG-CG2 4.47Å; L38-F86 HydrophobicContact CD1-CB 4.41Å; L38-F86 HydrophobicContact CD1-CD1 3.54Å; L38-F86 HydrophobicContact CD1-CD2 4.46Å; L38-F86 HydrophobicContact CD1-CE1 3.7Å; L38-F86 HydrophobicContact CD1-CG 3.91Å; L38-F86 HydrophobicContact CD1-CZ 4.22Å; L38-F86 HydrophobicContact CD2-CD1 4.31Å; L38-F86 HydrophobicContact CD2-CD2 3.77Å; L38-F86 HydrophobicContact CD2-CE1 4.28Å; L38-F86 HydrophobicContact CD2-CE2 3.74Å; L38-F86 HydrophobicContact CD2-CG 4.02Å; L38-F86 HydrophobicContact CD2-CZ 3.99Å; L38-F86 HydrophobicContact CG-CE1 4.48Å; L38-Y102 HydrophobicContact CD2-CD1 4.35Å |
| 39 | Q | 65.8 | Low | 58.9 | Low | 53 Ų | 53 | 61.4 Ų | 61.4 | 25% | 0.248 | 30% | 0.295 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -132.9 | 144 | 175.4 | -43.9 | -154.7 | -84.3 | 0 | 0 | 109.5 | H27 I37 H71 T72 | H27-Q39 PolarHBondContact N-O 2.92Å; H27-Q39 PolarHBondContact ND1-O 2.86Å; H27-Q39 PolarHBondContact O-N 2.87Å; I37-Q39 HydrophobicContact CG2-CG 4.33Å; Q39-H71 WeakPolarHBondContact CA-O 3.24Å; Q39-T72 HydrophobicContact CB-CG2 4.33Å; Q39-T72 HydrophobicContact CG-CG2 4.04Å |
| 40 | W | 67.6 | Low | 60.4 | Low | 7 Ų | 7 | 61.9 Ų | 61.9 | 3% | 0.027 | 30% | 0.303 | C | S | . | . | trans | -147.1 | 158.4 | 178.9 | 59.7 | 88.9 | 0 | 0 | 0 | 111.4 | I24 L26 L38 N42 L66 E70 H71 T72 L73 Y88 | I24-W40 HydrophobicContact CG2-CB 4.34Å; L26-W40 HydrophobicContact CD1-CB 4.22Å; L26-W40 HydrophobicContact CD1-CE3 4.1Å; L38-W40 HydrophobicContact CB-CZ3 4.32Å; W40-N42 PolarHBondContact NE1-OD1 3.19Å; W40-L66 HydrophobicContact CH2-CD1 3.75Å; W40-L66 HydrophobicContact CH2-CD2 4Å; W40-L66 HydrophobicContact CH2-CG 4.46Å; W40-L66 HydrophobicContact CZ2-CD1 3.73Å; W40-L66 HydrophobicContact CZ2-CD2 4.4Å; W40-L66 HydrophobicContact CZ2-CG 4.48Å; W40-L66 HydrophobicContact CZ3-CD1 4.43Å; W40-E70 HydrophobicContact CZ2-CB 4.11Å; W40-E70 WeakPolarHBondContact CZ2-O 3.12Å; W40-E70 PolarHBondContact NE1-O 2.64Å; W40-H71 PolarHBondContact N-O 3.04Å; W40-T72 VanDerWaalsContact CZ3-C 3.46Å; W40-L73 HydrophobicContact CH2-CB 3.81Å; W40-L73 HydrophobicContact CZ3-CB 3.7Å; W40-Y88 AromaticContact CD1-CE2 3.61Å; W40-Y88 AromaticContact CD1-CZ 3.58Å; W40-Y88 AromaticContact CD2-CD2 3.94Å; W40-Y88 HydrophobicContact CD2-CD2 3.94Å; W40-Y88 AromaticContact CD2-CE2 3.64Å; W40-Y88 HydrophobicContact CD2-CE2 3.64Å; W40-Y88 AromaticContact CE2-CE2 3.51Å; W40-Y88 HydrophobicContact CE3-CD2 4.28Å; W40-Y88 HydrophobicContact CE3-CE2 4.33Å; W40-Y88 HydrophobicContact CG-CD2 4.05Å; W40-Y88 AromaticContact CG-CE2 3.75Å; W40-Y88 HydrophobicContact CG-CE2 3.75Å; W40-Y88 HydrophobicContact CZ2-CE2 4.14Å; W40-Y88 AromaticContact NE1-CE2 3.47Å; W40-Y88 AromaticContact NE1-CZ 3.63Å; W40-Y88 PolarHBondContact NE1-OH 3.33Å | ||
| 41 | T | 60.8 | Low | 62.2 | Low | 75 Ų | 75 | 60.9 Ų | 60.9 | 46% | 0.46 | 30% | 0.298 | S | S | . | . | trans | -104.7 | 98.7 | 178.6 | 55.1 | 0 | 0 | 0 | 0 | 110.5 | Q43 | T41-Q43 PolarHBondContact O-N 3.17Š| ||
| 42 | N | 59.5 | Low | 64.3 | Low | 34 Ų | 34 | 61.5 Ų | 61.5 | 18% | 0.182 | 30% | 0.299 | C | S | . | . | trans | -65.4 | 122.2 | 170 | -79.9 | -1.8 | 0 | 0 | 0 | 110 | W40 P68 E70 Y88 | W40-N42 PolarHBondContact NE1-OD1 3.19Å; N42-P68 PolarHBondContact ND2-O 3.14Å; N42-E70 PolarHBondContact ND2-O 3.18Å; N42-Y88 PolarHBondContact OD1-OH 3.36Å | ||
| 43 | Q | 55.4 | Low | 66.3 | Low | 55 Ų | 55 | 60.6 Ų | 60.6 | 26% | 0.257 | 29% | 0.294 | S | S | . | . | trans | -73.7 | 169.1 | 156.8 | -50.3 | -150.5 | 23 | 0 | 0 | 108.3 | F20 Y23 T41 F45 | F20-Q43 PolarHBondContact O-OE1 3.2Å; Y23-Q43 PolarHBondContact O-NE2 2.87Å; T41-Q43 PolarHBondContact O-N 3.17Å; Q43-F45 VanDerWaalsContact C-N 3.26Å; Q43-F45 HydrophobicContact CB-CE2 3.95Å; Q43-F45 HydrophobicContact CB-CZ 4.03Å; Q43-F45 HydrophobicContact CG-CZ 4.49Å; Q43-F45 WeakPolarHBondContact O-CD2 2.94Å; Q43-F45 PolarHBondContact O-N 2.84Å | ||
| 44 | R | 55 | Low | 68 | Low | 249 Ų | 249 | 58 Ų | 58 | 94% | 0.94 | 28% | 0.281 | S | S | * | . | trans | -76.3 | 78.9 | 178.8 | -74 | -174.8 | 176.6 | 179.3 | -1.4 | 110.9 | ||||
| 45 | F | 56.8 | Low | 69.3 | Low | 34 Ų | 34 | 57.5 Ų | 57.5 | 15% | 0.149 | 27% | 0.273 | C | S | . | . | trans | -71.2 | 156.3 | 170.8 | -62.6 | -71.5 | 0 | 0 | 0 | 111.1 | I24 Q43 F51 V90 | I24-F45 HydrophobicContact CD1-CE2 3.61Å; I24-F45 HydrophobicContact CD1-CZ 3.62Å; I24-F45 HydrophobicContact CG1-CE2 4.16Å; I24-F45 HydrophobicContact CG1-CZ 3.99Å; Q43-F45 VanDerWaalsContact C-N 3.26Å; Q43-F45 HydrophobicContact CB-CE2 3.95Å; Q43-F45 HydrophobicContact CB-CZ 4.03Å; Q43-F45 HydrophobicContact CG-CZ 4.49Å; Q43-F45 WeakPolarHBondContact O-CD2 2.94Å; Q43-F45 PolarHBondContact O-N 2.84Å; F45-F51 HydrophobicContact CB-CE1 3.94Å; F45-F51 HydrophobicContact CB-CZ 3.76Å; F45-F51 AromaticContact CD2-CE1 3.79Å; F45-F51 HydrophobicContact CD2-CE1 3.79Å; F45-F51 HydrophobicContact CD2-CZ 4.45Å; F45-F51 HydrophobicContact CG-CE1 4.11Å; F45-F51 HydrophobicContact CG-CZ 4.44Å; F45-V90 HydrophobicContact CB-CG1 4.44Å; F45-V90 HydrophobicContact CD1-CG1 4.12Å; F45-V90 HydrophobicContact CD2-CG1 4.34Å; F45-V90 HydrophobicContact CD2-CG2 4.36Å; F45-V90 HydrophobicContact CE2-CG2 4.11Å; F45-V90 HydrophobicContact CG-CG1 4.03Å; F45-V90 HydrophobicContact CZ-CG2 4.36Å | ||
| 46 | Y | 52.7 | Low | 70.4 | Confident | 153 Ų | 153 | 58.2 Ų | 58.2 | 60% | 0.6 | 28% | 0.275 | S | S | * | . | trans | -76.9 | 155.8 | -173.3 | -66.4 | -86.2 | 0 | 0 | 0 | 111.8 | F17 R48 S49 | F17-Y46 VanDerWaalsContact CD1-OH 3.3Å; F17-Y46 WeakPolarHBondContact CD1-OH 3.13Å; F17-Y46 WeakPolarHBondContact CE1-OH 2.93Å; Y46-R48 PolarHBondContact O-N 2.67Å; Y46-S49 PolarHBondContact O-N 3.32Å; Y46-S49 PolarHBondContact O-OG 2.84Å | ||
| 47 | S | 55.2 | Low | 71.4 | Confident | 133 Ų | 133 | 59.4 Ų | 59.4 | 93% | 0.93 | 28% | 0.281 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -72.3 | 20.5 | -170 | 67 | 0 | 0 | 0 | 0 | 115.9 | ||
| 48 | R | 67.3 | Low | 72.1 | Confident | 182 Ų | 182 | 63.5 Ų | 63.5 | 69% | 0.687 | 30% | 0.303 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -123.4 | -5.3 | 170.9 | -66.4 | -169.6 | 180 | -165.6 | 0.9 | 112.9 | Y46 D93 | Y46-R48 PolarHBondContact O-N 2.67Å; R48-D93 IonicContact NH1-OD2 3.78Å |
| 49 | S | 73.3 | Confident | 72.7 | Confident | 12 Ų | 12 | 73.1 Ų | 73.1 | 8% | 0.084 | 35% | 0.345 | C | S | . | . | trans | -66.5 | 137.6 | 177.3 | -57.4 | 0 | 0 | 0 | 0 | 110.9 | Y46 F51 Q91 L97 | Y46-S49 PolarHBondContact O-N 3.32Å; Y46-S49 PolarHBondContact O-OG 2.84Å; S49-F51 WeakPolarHBondContact O-CD2 3.01Å; S49-F51 WeakPolarHBondContact O-CE2 3.49Å; S49-Q91 CarbonylContact C-O 3.54Å; S49-Q91 WeakPolarHBondContact CA-O 3.32Å; S49-Q91 WeakPolarHBondContact CB-O 3.38Å; S49-L97 WeakPolarHBondContact OG-CD1 2.95Å | ||
| 50 | S | 78.8 | Confident | 73.7 | Confident | 53 Ų | 53 | 76 Ų | 76 | 37% | 0.371 | 36% | 0.362 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -92.7 | 139.3 | 166.4 | -65.2 | 0 | 0 | 0 | 0 | 109.4 | Q91 | S50-Q91 PolarHBondContact N-O 2.66Å; S50-Q91 PolarHBondContact O-N 3.36Å |
| 51 | F | 84 | Confident | 74.8 | Confident | 9 Ų | 9 | 81.9 Ų | 81.9 | 4% | 0.039 | 39% | 0.39 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.7 | 126.2 | -176.9 | -56.1 | -92.3 | 0 | 0 | 0 | 108.2 | F45 S49 L66 P68 Y88 V90 | F45-F51 HydrophobicContact CB-CE1 3.94Å; F45-F51 HydrophobicContact CB-CZ 3.76Å; F45-F51 AromaticContact CD2-CE1 3.79Å; F45-F51 HydrophobicContact CD2-CE1 3.79Å; F45-F51 HydrophobicContact CD2-CZ 4.45Å; F45-F51 HydrophobicContact CG-CE1 4.11Å; F45-F51 HydrophobicContact CG-CZ 4.44Å; S49-F51 WeakPolarHBondContact O-CD2 3.01Å; S49-F51 WeakPolarHBondContact O-CE2 3.49Å; F51-L66 HydrophobicContact CB-CB 4.21Å; F51-L66 PolarHBondContact O-N 2.74Å; F51-P68 HydrophobicContact CD2-CB 3.95Å; F51-P68 HydrophobicContact CD2-CG 3.72Å; F51-P68 HydrophobicContact CE2-CB 3.56Å; F51-P68 HydrophobicContact CE2-CG 3.54Å; F51-P68 HydrophobicContact CZ-CB 4.16Å; F51-Y88 WeakPolarHBondContact CD1-OH 3.23Å; F51-V90 HydrophobicContact CD1-CB 4.37Å; F51-V90 HydrophobicContact CD1-CG1 3.88Å; F51-V90 HydrophobicContact CD1-CG2 3.79Å; F51-V90 HydrophobicContact CE1-CB 4.43Å; F51-V90 HydrophobicContact CE1-CG1 3.58Å; F51-V90 HydrophobicContact CE1-CG2 4Å; F51-V90 HydrophobicContact CZ-CG1 4.23Å |
| 52 | Y | 86.6 | Confident | 76.3 | Confident | 40 Ų | 40 | 80.9 Ų | 80.9 | 16% | 0.157 | 39% | 0.386 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -148.1 | 161.3 | 178.6 | 62.8 | -85.4 | 0 | 0 | 0 | 112 | T54 Y63 Y64 V89 Q91 | Y52-T54 HydrophobicContact CD2-CG2 4.29Å; Y52-T54 HydrophobicContact CE2-CG2 4.39Å; Y52-Y63 WeakPolarHBondContact CB-OH 3.34Å; Y52-Y63 HydrophobicContact CD1-CE2 4.41Å; Y52-Y63 HydrophobicContact CD2-CD2 4.04Å; Y52-Y63 AromaticContact CD2-CE2 3.32Å; Y52-Y63 HydrophobicContact CD2-CE2 3.32Å; Y52-Y63 AromaticContact CE2-CE2 3.94Å; Y52-Y63 HydrophobicContact CE2-CE2 3.94Å; Y52-Y63 AromaticContact CG-CE2 3.58Å; Y52-Y63 HydrophobicContact CG-CE2 3.58Å; Y52-Y63 AromaticContact CG-CZ 3.77Å; Y52-Y64 CarbonylContact C-O 3.36Å; Y52-Y64 WeakPolarHBondContact CA-O 3.18Å; Y52-Y64 WeakPolarHBondContact CB-O 3.5Å; Y52-V89 HydrophobicContact CD1-CB 4.25Å; Y52-V89 HydrophobicContact CD2-CB 4.14Å; Y52-V89 HydrophobicContact CD2-CG2 4.25Å; Y52-V89 HydrophobicContact CE1-CB 3.77Å; Y52-V89 HydrophobicContact CE1-CG1 3.94Å; Y52-V89 HydrophobicContact CE2-CB 3.67Å; Y52-V89 HydrophobicContact CE2-CG1 4.33Å; Y52-V89 HydrophobicContact CE2-CG2 3.66Å; Y52-V89 HydrophobicContact CG-CB 4.43Å; Y52-V89 VanDerWaalsContact CZ-CB 3.48Å; Y52-V89 PolarHBondContact N-O 3.36Å; Y52-V89 VanDerWaalsContact N-O 3.07Å; Y52-V89 PolarHBondContact O-N 2.64Å; Y52-V89 WeakPolarHBondContact OH-CG1 3.32Å; Y52-Q91 HydrophobicContact CE1-CG 4.03Å; Y52-Q91 PolarHBondContact OH-OE1 2.77Å |
| 53 | L | 89.5 | Confident | 77.7 | Confident | 0 Ų | 0 | 85.2 Ų | 85.2 | 0% | 0 | 40% | 0.401 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.5 | 125.3 | 174 | -176 | 146.1 | 0 | 0 | 0 | 108.7 | L26 L38 Y64 L66 L73 F86 D87 Y88 | L26-L53 HydrophobicContact CD1-CD1 3.78Å; L26-L53 HydrophobicContact CD2-CD1 4.16Å; L38-L53 HydrophobicContact CB-CD1 4.48Å; L38-L53 HydrophobicContact CD1-CD1 3.51Å; L38-L53 HydrophobicContact CD1-CD2 3.6Å; L38-L53 HydrophobicContact CD1-CG 4.23Å; L53-Y64 HydrophobicContact CD2-CD2 4.02Å; L53-Y64 PolarHBondContact N-O 3.13Å; L53-Y64 PolarHBondContact O-N 2.69Å; L53-L66 HydrophobicContact CB-CD1 3.92Å; L53-L73 HydrophobicContact CD2-CD2 4.16Å; L53-F86 HydrophobicContact CD2-CD1 3.97Å; L53-D87 CarbonylContact C-O 3.54Å; L53-D87 VanDerWaalsContact CA-O 3.31Å; L53-D87 WeakPolarHBondContact CA-O 3.39Å; L53-Y88 HydrophobicContact CB-CD2 4.37Å; L53-Y88 HydrophobicContact CD1-CD2 4.21Å |
| 54 | T | 89.6 | Confident | 79.4 | Confident | 19 Ų | 19 | 85.8 Ų | 85.8 | 12% | 0.117 | 40% | 0.401 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -93.6 | 144.5 | 167.3 | 60.4 | 0 | 0 | 0 | 0 | 109.7 | Y52 E61 S62 Y63 F86 D87 | Y52-T54 HydrophobicContact CD2-CG2 4.29Å; Y52-T54 HydrophobicContact CE2-CG2 4.39Å; T54-E61 WeakPolarHBondContact CB-OE1 3.22Å; T54-E61 WeakPolarHBondContact CG2-OE1 3.31Å; T54-S62 WeakPolarHBondContact CA-O 3.08Å; T54-Y63 HydrophobicContact CG2-CD2 4Å; T54-F86 WeakPolarHBondContact O-CA 3.19Å; T54-D87 PolarHBondContact N-O 3.16Å; T54-D87 PolarHBondContact O-N 3.43Å |
| 55 | Q | 91.2 | Very high | 81 | Confident | 10 Ų | 10 | 79.8 Ų | 79.8 | 5% | 0.047 | 39% | 0.387 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.2 | 125.2 | 173.9 | 166.5 | -174.8 | -41 | 0 | 0 | 107.5 | I57 E61 S62 Y64 Y84 E85 F86 | Q55-I57 HydrophobicContact CG-CG1 4.43Å; Q55-E61 CarbonylContact O-C 3.58Å; Q55-E61 WeakPolarHBondContact O-CA 3.3Å; Q55-S62 PolarHBondContact N-O 2.94Å; Q55-S62 PolarHBondContact O-N 3.44Å; Q55-Y64 HydrophobicContact CB-CE2 3.94Å; Q55-Y64 PolarHBondContact OE1-OH 3.15Å; Q55-Y84 HydrophobicContact CG-CD1 4.13Å; Q55-E85 WeakPolarHBondContact CA-O 3.28Å; Q55-F86 HydrophobicContact CB-CD1 3.83Å; Q55-F86 HydrophobicContact CB-CE1 3.89Å; Q55-F86 HydrophobicContact CG-CD1 4.01Å; Q55-F86 HydrophobicContact CG-CE1 3.63Å |
| 56 | K | 90.3 | Very high | 82.4 | Confident | 72 Ų | 72 | 78.8 Ų | 78.8 | 31% | 0.313 | 38% | 0.383 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -120.8 | 127.9 | 178.2 | 168 | 167.6 | 164.8 | -85.1 | 0 | 110.5 | D60 E85 | K56-D60 WeakPolarHBondContact CA-O 3.34Å; K56-E85 HydrophobicContact CB-CB 4.19Å; K56-E85 PolarHBondContact N-O 2.81Å; K56-E85 IonicContact NZ-OE1 3.36Å; K56-E85 PolarHBondContact NZ-OE1 3.37Å; K56-E85 IonicContact NZ-OE2 3.2Å; K56-E85 PolarHBondContact NZ-OE2 3.14Å; K56-E85 PolarHBondContact O-N 3.38Å |
| 57 | I | 86.3 | Confident | 83.8 | Confident | 26 Ų | 26 | 74.5 Ų | 74.5 | 13% | 0.133 | 37% | 0.37 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -125.6 | 111.6 | 174.5 | -54.1 | 175.6 | 0 | 0 | 0 | 106.9 | Q55 K59 D60 L82 Y84 | Q55-I57 HydrophobicContact CG-CG1 4.43Å; I57-K59 PolarHBondContact O-N 2.99Å; I57-D60 PolarHBondContact N-O 2.83Å; I57-D60 PolarHBondContact O-N 3.13Å; I57-L82 HydrophobicContact CG2-CB 4.38Å; I57-L82 HydrophobicContact CG2-CD1 3.97Å; I57-L82 HydrophobicContact CG2-CD2 4Å; I57-L82 HydrophobicContact CG2-CG 4.35Å; I57-Y84 HydrophobicContact CD1-CD1 3.99Å; I57-Y84 HydrophobicContact CD1-CE1 3.4Å; I57-Y84 VanDerWaalsContact CD1-CE1 3.4Å; I57-Y84 HydrophobicContact CG1-CD1 3.89Å; I57-Y84 HydrophobicContact CG1-CE1 3.85Å; I57-Y84 HydrophobicContact CG1-CG 4.41Å |
| 58 | N | 81.5 | Confident | 84.7 | Confident | 118 Ų | 118 | 71.5 Ų | 71.5 | 63% | 0.631 | 35% | 0.348 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 55.5 | -93.5 | -176.1 | -56.6 | -54.1 | 0 | 0 | 0 | 113.3 | ||
| 59 | K | 80 | Confident | 85.1 | Confident | 202 Ų | 202 | 70.3 Ų | 70.3 | 88% | 0.878 | 35% | 0.348 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -115.4 | -12.8 | 176.9 | -65.9 | -175.1 | 178.8 | -178.3 | 0 | 113.3 | I57 | I57-K59 PolarHBondContact O-N 2.99Š|
| 60 | D | 86.9 | Confident | 85.3 | Confident | 114 Ų | 114 | 74 Ų | 74 | 61% | 0.61 | 36% | 0.364 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -89.6 | 124.3 | -174.3 | -54.7 | -52.4 | 0 | 0 | 0 | 108.8 | K56 I57 | K56-D60 WeakPolarHBondContact CA-O 3.34Å; I57-D60 PolarHBondContact N-O 2.83Å; I57-D60 PolarHBondContact O-N 3.13Å |
| 61 | E | 90.1 | Very high | 85 | Confident | 130 Ų | 130 | 75.9 Ų | 75.9 | 61% | 0.607 | 37% | 0.366 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -114.8 | 138.2 | 178.4 | -168.3 | 172 | -176.8 | 0 | 0 | 110.3 | T54 Q55 | T54-E61 WeakPolarHBondContact CB-OE1 3.22Å; T54-E61 WeakPolarHBondContact CG2-OE1 3.31Å; Q55-E61 CarbonylContact O-C 3.58Å; Q55-E61 WeakPolarHBondContact O-CA 3.3Å |
| 62 | S | 91.9 | Very high | 84.6 | Confident | 53 Ų | 53 | 78.8 Ų | 78.8 | 37% | 0.371 | 39% | 0.385 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.9 | 137.3 | 179.2 | -67.5 | 0 | 0 | 0 | 0 | 109.9 | T54 Q55 | T54-S62 WeakPolarHBondContact CA-O 3.08Å; Q55-S62 PolarHBondContact N-O 2.94Å; Q55-S62 PolarHBondContact O-N 3.44Å |
| 63 | Y | 89.8 | Confident | 84.3 | Confident | 126 Ų | 126 | 78.3 Ų | 78.3 | 49% | 0.494 | 39% | 0.385 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.3 | 129.5 | -173.4 | 179.5 | -84.6 | 0 | 0 | 0 | 111 | Y52 T54 L65 | Y52-Y63 WeakPolarHBondContact CB-OH 3.34Å; Y52-Y63 HydrophobicContact CD1-CE2 4.41Å; Y52-Y63 HydrophobicContact CD2-CD2 4.04Å; Y52-Y63 AromaticContact CD2-CE2 3.32Å; Y52-Y63 HydrophobicContact CD2-CE2 3.32Å; Y52-Y63 AromaticContact CE2-CE2 3.94Å; Y52-Y63 HydrophobicContact CE2-CE2 3.94Å; Y52-Y63 AromaticContact CG-CE2 3.58Å; Y52-Y63 HydrophobicContact CG-CE2 3.58Å; Y52-Y63 AromaticContact CG-CZ 3.77Å; T54-Y63 HydrophobicContact CG2-CD2 4Å; Y63-L65 HydrophobicContact CE1-CB 4.08Å; Y63-L65 HydrophobicContact CE1-CD1 4.49Å |
| 64 | Y | 90.6 | Very high | 83.9 | Confident | 66 Ų | 66 | 81.3 Ų | 81.3 | 26% | 0.259 | 40% | 0.403 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.7 | 114.7 | 176.4 | -59.3 | -83.2 | 0 | 0 | 0 | 109.8 | Y52 L53 Q55 L73 V75 | Y52-Y64 CarbonylContact C-O 3.36Å; Y52-Y64 WeakPolarHBondContact CA-O 3.18Å; Y52-Y64 WeakPolarHBondContact CB-O 3.5Å; L53-Y64 HydrophobicContact CD2-CD2 4.02Å; L53-Y64 PolarHBondContact N-O 3.13Å; L53-Y64 PolarHBondContact O-N 2.69Å; Q55-Y64 HydrophobicContact CB-CE2 3.94Å; Q55-Y64 PolarHBondContact OE1-OH 3.15Å; Y64-L73 HydrophobicContact CD1-CD1 4.32Å; Y64-L73 HydrophobicContact CD1-CD2 3.95Å; Y64-L73 HydrophobicContact CD2-CD2 3.79Å; Y64-L73 HydrophobicContact CE1-CD2 4.48Å; Y64-L73 HydrophobicContact CE2-CD2 4.33Å; Y64-L73 HydrophobicContact CG-CD2 3.58Å; Y64-V75 HydrophobicContact CE2-CG2 4.25Å |
| 65 | L | 89.1 | Confident | 83.6 | Confident | 124 Ų | 124 | 80.5 Ų | 80.5 | 65% | 0.649 | 40% | 0.398 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -78.9 | 137.7 | 166.3 | -170.6 | 68.5 | 0 | 0 | 0 | 108.9 | Y63 | Y63-L65 HydrophobicContact CE1-CB 4.08Å; Y63-L65 HydrophobicContact CE1-CD1 4.49Å |
| 66 | L | 86.4 | Confident | 83.2 | Confident | 12 Ų | 12 | 86 Ų | 86 | 6% | 0.063 | 43% | 0.428 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -124.5 | 142.5 | -171.1 | -58.3 | 171.5 | 0 | 0 | 0 | 111.4 | W40 F51 L53 L73 Y88 | W40-L66 HydrophobicContact CH2-CD1 3.75Å; W40-L66 HydrophobicContact CH2-CD2 4Å; W40-L66 HydrophobicContact CH2-CG 4.46Å; W40-L66 HydrophobicContact CZ2-CD1 3.73Å; W40-L66 HydrophobicContact CZ2-CD2 4.4Å; W40-L66 HydrophobicContact CZ2-CG 4.48Å; W40-L66 HydrophobicContact CZ3-CD1 4.43Å; F51-L66 HydrophobicContact CB-CB 4.21Å; F51-L66 PolarHBondContact O-N 2.74Å; L53-L66 HydrophobicContact CB-CD1 3.92Å; L66-L73 HydrophobicContact CD2-CD1 4.33Å; L66-L73 HydrophobicContact CD2-CD2 4.45Å; L66-Y88 HydrophobicContact CD1-CD2 4.03Å; L66-Y88 HydrophobicContact CD1-CE2 3.58Å |
| 67 | D | 81.8 | Confident | 82.4 | Confident | 63 Ų | 63 | 83.6 Ų | 83.6 | 34% | 0.337 | 42% | 0.419 | S | S | . | . | trans | -70.3 | 139.7 | 170.6 | -175.5 | -62.4 | 0 | 0 | 0 | 109.2 | K69 E70 | D67-K69 PolarHBondContact O-N 2.89Å; D67-K69 WeakPolarHBondContact OD1-CB 3.4Å; D67-K69 WeakPolarHBondContact OD1-CG 3.37Å; D67-K69 PolarHBondContact OD1-N 3.1Å; D67-K69 IonicContact OD1-NZ 2.85Å; D67-K69 PolarHBondContact OD1-NZ 3.41Å; D67-K69 IonicContact OD2-NZ 2.75Å; D67-K69 PolarHBondContact OD2-NZ 2.79Å; D67-E70 HydrophobicContact CB-CG 4.05Å; D67-E70 PolarHBondContact N-OE2 2.02Å; D67-E70 WeakPolarHBondContact O-CB 3.48Å; D67-E70 PolarHBondContact O-N 3.11Å | ||
| 68 | P | 73.7 | Confident | 81.9 | Confident | 71 Ų | 71 | 85.2 Ų | 85.2 | 46% | 0.461 | 43% | 0.43 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -53.3 | -22.4 | 176.7 | -24.5 | 30.1 | 0 | 0 | 0 | 115.2 | N42 F51 | N42-P68 PolarHBondContact ND2-O 3.14Å; F51-P68 HydrophobicContact CD2-CB 3.95Å; F51-P68 HydrophobicContact CD2-CG 3.72Å; F51-P68 HydrophobicContact CE2-CB 3.56Å; F51-P68 HydrophobicContact CE2-CG 3.54Å; F51-P68 HydrophobicContact CZ-CB 4.16Å |
| 69 | K | 74.8 | Confident | 81.2 | Confident | 157 Ų | 157 | 85.8 Ų | 85.8 | 68% | 0.683 | 43% | 0.433 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -85.3 | -13.9 | 177.5 | -54.9 | 173.8 | -142.1 | 80.8 | 0 | 113.3 | D67 H71 | D67-K69 PolarHBondContact O-N 2.89Å; D67-K69 WeakPolarHBondContact OD1-CB 3.4Å; D67-K69 WeakPolarHBondContact OD1-CG 3.37Å; D67-K69 PolarHBondContact OD1-N 3.1Å; D67-K69 IonicContact OD1-NZ 2.85Å; D67-K69 PolarHBondContact OD1-NZ 3.41Å; D67-K69 IonicContact OD2-NZ 2.75Å; D67-K69 PolarHBondContact OD2-NZ 2.79Å; K69-H71 PolarHBondContact O-CE1 3.32Å |
| 70 | E | 77.8 | Confident | 81 | Confident | 89 Ų | 89 | 80.8 Ų | 80.8 | 42% | 0.416 | 41% | 0.413 | S | S | . | . | trans | -79.4 | 138.2 | 178.5 | -72.8 | 173.5 | 146 | 0 | 0 | 111 | W40 N42 D67 | W40-E70 HydrophobicContact CZ2-CB 4.11Å; W40-E70 WeakPolarHBondContact CZ2-O 3.12Å; W40-E70 PolarHBondContact NE1-O 2.64Å; N42-E70 PolarHBondContact ND2-O 3.18Å; D67-E70 HydrophobicContact CB-CG 4.05Å; D67-E70 PolarHBondContact N-OE2 2.02Å; D67-E70 WeakPolarHBondContact O-CB 3.48Å; D67-E70 PolarHBondContact O-N 3.11Å | ||
| 71 | H | 73.6 | Confident | 80.4 | Confident | 93 Ų | 93 | 76.6 Ų | 76.6 | 43% | 0.431 | 39% | 0.393 | S | S | . | . | trans | -128.5 | 7.4 | -179.4 | -57 | -17.6 | 0 | 0 | 0 | 111.2 | Q39 W40 K69 | Q39-H71 WeakPolarHBondContact CA-O 3.24Å; W40-H71 PolarHBondContact N-O 3.04Å; K69-H71 PolarHBondContact O-CE1 3.32Å | ||
| 72 | T | 75.9 | Confident | 79.9 | Confident | 69 Ų | 69 | 71.5 Ų | 71.5 | 42% | 0.423 | 37% | 0.37 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -152.9 | 141.2 | -176.4 | 56.2 | 0 | 0 | 0 | 0 | 111.8 | L38 Q39 W40 | L38-T72 CarbonylContact O-C 3.55Å; L38-T72 WeakPolarHBondContact O-CA 3.3Å; Q39-T72 HydrophobicContact CB-CG2 4.33Å; Q39-T72 HydrophobicContact CG-CG2 4.04Å; W40-T72 VanDerWaalsContact CZ3-C 3.46Å |
| 73 | L | 79.7 | Confident | 79.4 | Confident | 31 Ų | 31 | 72 Ų | 72 | 16% | 0.162 | 37% | 0.37 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.3 | 136.5 | 171.2 | 176.6 | 68.3 | 0 | 0 | 0 | 109.2 | I37 L38 W40 L53 Y64 L66 V75 | I37-L73 CarbonylContact C-O 3.57Å; I37-L73 WeakPolarHBondContact CA-O 3.35Å; L38-L73 HydrophobicContact CB-CB 4.41Å; L38-L73 HydrophobicContact CD1-CD2 4.4Å; L38-L73 PolarHBondContact N-O 3.5Å; L38-L73 PolarHBondContact O-N 2.94Å; W40-L73 HydrophobicContact CH2-CB 3.81Å; W40-L73 HydrophobicContact CZ3-CB 3.7Å; L53-L73 HydrophobicContact CD2-CD2 4.16Å; Y64-L73 HydrophobicContact CD1-CD1 4.32Å; Y64-L73 HydrophobicContact CD1-CD2 3.95Å; Y64-L73 HydrophobicContact CD2-CD2 3.79Å; Y64-L73 HydrophobicContact CE1-CD2 4.48Å; Y64-L73 HydrophobicContact CE2-CD2 4.33Å; Y64-L73 HydrophobicContact CG-CD2 3.58Å; L66-L73 HydrophobicContact CD2-CD1 4.33Å; L66-L73 HydrophobicContact CD2-CD2 4.45Å; L73-V75 HydrophobicContact CD2-CG2 4.02Å; L73-V75 HydrophobicContact CG-CG2 4.3Å |
| 74 | T | 81.9 | Confident | 79.1 | Confident | 63 Ų | 63 | 66 Ų | 66 | 39% | 0.387 | 35% | 0.347 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -94.4 | 123.4 | 167.1 | -57.1 | 0 | 0 | 0 | 0 | 109.4 | E35 I37 | E35-T74 HydrophobicContact CB-CG2 4.03Å; E35-T74 HydrophobicContact CG-CG2 4.05Å; I37-T74 HydrophobicContact CD1-CG2 4.43Å; I37-T74 WeakPolarHBondContact CD1-OG1 3.26Å; I37-T74 HydrophobicContact CG1-CG2 4.11Å |
| 75 | V | 82.2 | Confident | 78.9 | Confident | 1 Ų | 1 | 65.8 Ų | 65.8 | 1% | 0.006 | 35% | 0.348 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -106.4 | 125.1 | 174.2 | 160.2 | 0 | 0 | 0 | 0 | 108.5 | E35 I36 L38 Y64 L73 T77 Y84 F86 | E35-V75 WeakPolarHBondContact CA-O 3.17Å; I36-V75 HydrophobicContact CB-CB 4.35Å; I36-V75 PolarHBondContact N-O 2.85Å; I36-V75 PolarHBondContact O-N 3.48Å; L38-V75 HydrophobicContact CD1-CG2 3.95Å; L38-V75 HydrophobicContact CG-CG2 4.47Å; Y64-V75 HydrophobicContact CE2-CG2 4.25Å; L73-V75 HydrophobicContact CD2-CG2 4.02Å; L73-V75 HydrophobicContact CG-CG2 4.3Å; V75-T77 HydrophobicContact CG1-CG2 4.49Å; V75-Y84 HydrophobicContact CG1-CE1 4.23Å; V75-F86 HydrophobicContact CG1-CE1 4.2Å; V75-F86 HydrophobicContact CG1-CZ 4.28Å; V75-F86 HydrophobicContact CG2-CE1 4.07Å |
| 76 | N | 82.8 | Confident | 78.6 | Confident | 125 Ų | 125 | 59.9 Ų | 59.9 | 67% | 0.668 | 32% | 0.317 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -75.5 | 139.2 | 172.6 | -66.2 | -8.8 | 0 | 0 | 0 | 110.3 | G34 | G34-N76 CarbonylContact O-C 3.55Å; G34-N76 VanDerWaalsContact O-CA 3.3Å; G34-N76 WeakPolarHBondContact O-CA 3.15Å |
| 77 | T | 74.5 | Confident | 78.5 | Confident | 22 Ų | 22 | 60.9 Ų | 60.9 | 14% | 0.135 | 32% | 0.322 | C | S | . | . | trans | -119.9 | 165 | 179.2 | 64.1 | 0 | 0 | 0 | 0 | 112.4 | G34 I36 V75 Y84 Y106 | G34-T77 WeakPolarHBondContact CA-OG1 3.42Å; G34-T77 PolarHBondContact N-OG1 2.89Å; G34-T77 PolarHBondContact O-N 3.18Å; G34-T77 PolarHBondContact O-OG1 3.39Å; I36-T77 HydrophobicContact CB-CG2 4.32Å; I36-T77 HydrophobicContact CD1-CG2 3.39Å; I36-T77 HydrophobicContact CG1-CG2 3.56Å; V75-T77 HydrophobicContact CG1-CG2 4.49Å; T77-Y84 WeakPolarHBondContact CA-OH 2.94Å; T77-Y84 VanDerWaalsContact CB-OH 3.27Å; T77-Y84 WeakPolarHBondContact CB-OH 2.92Å; T77-Y84 HydrophobicContact CG2-CE1 4.06Å; T77-Y84 HydrophobicContact CG2-CE2 4.15Å; T77-Y84 WeakPolarHBondContact CG2-OH 3.26Å; T77-Y106 HydrophobicContact CG2-CD2 3.98Å; T77-Y106 HydrophobicContact CG2-CE2 3.97Å; T77-Y106 HydrophobicContact CG2-CG 4.4Å; T77-Y106 VanDerWaalsContact OG1-CE2 3.23Å; T77-Y106 WeakPolarHBondContact OG1-CE2 3.25Å; T77-Y106 PolarHBondContact OG1-OH 2.92Å | ||
| 78 | T | 74.9 | Confident | 78.5 | Confident | 60 Ų | 60 | 57.9 Ų | 57.9 | 37% | 0.368 | 31% | 0.307 | S | S | . | . | trans | -84.1 | 179.1 | 171.7 | 66.8 | 0 | 0 | 0 | 0 | 111.8 | Q80 L82 Y106 | T78-Q80 WeakPolarHBondContact OG1-CB 2.85Å; T78-Q80 PolarHBondContact OG1-N 3.02Å; T78-Q80 VanDerWaalsContact OG1-N 3.12Å; T78-L82 WeakPolarHBondContact OG1-CD1 2.9Å; T78-Y106 WeakPolarHBondContact O-CE1 3.25Å; T78-Y106 PolarHBondContact O-OH 3.43Å | ||
| 79 | D | 66.3 | Low | 78.9 | Confident | 130 Ų | 130 | 55 Ų | 55 | 70% | 0.695 | 29% | 0.288 | S | S | * | . | S | Bend | trans | -83.2 | 10.5 | 166.2 | 64.4 | -24.3 | 0 | 0 | 0 | 113.5 | P108 | D79-P108 WeakPolarHBondContact O-CG 3.37Š|
| 80 | Q | 76.2 | Confident | 79 | Confident | 98 Ų | 98 | 47.6 Ų | 47.6 | 46% | 0.458 | 26% | 0.255 | S | S | . | . | S | Bend | trans | -100.5 | 154.1 | -176.7 | -53.9 | -176.7 | 0.7 | 0 | 0 | 112.7 | T78 L82 Y106 | T78-Q80 WeakPolarHBondContact OG1-CB 2.85Å; T78-Q80 PolarHBondContact OG1-N 3.02Å; T78-Q80 VanDerWaalsContact OG1-N 3.12Å; Q80-L82 HydrophobicContact CB-CD1 4.24Å; Q80-L82 HydrophobicContact CB-CG 4.11Å; Q80-L82 PolarHBondContact O-N 2.58Å; Q80-Y106 WeakPolarHBondContact O-CD1 3.07Å |
| 81 | C | 73.9 | Confident | 79 | Confident | 26 Ų | 26 | 46.6 Ų | 46.6 | 18% | 0.176 | 25% | 0.251 | C | S | . | . | trans | -78.7 | 109 | 173.6 | -61.9 | 0 | 0 | 0 | 0 | 110.5 | N134 C135 | C81-N134 WeakPolarHBondContact CB-OD1 2.85Å; C81-N134 PolarHBondContact N-OD1 3.46Å; C81-C135 HydrophobicContact CB-CB 3.91Å; C81-C135 WeakPolarHBondContact CB-SG 3.36Å; C81-C135 WeakPolarHBondContact SG-CA 3.47Å; C81-C135 WeakPolarHBondContact SG-CB 3.25Å; C81-C135 PolarHBondContact SG-N 3.18Å; C81-C135 CovalentContact SG-SG 2.02Å; C81-C135 PolarHBondContact SG-SG 2.81Å | ||
| 82 | L | 80.6 | Confident | 79.1 | Confident | 23 Ų | 23 | 44.6 Ų | 44.6 | 12% | 0.12 | 24% | 0.243 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -139.2 | 136.7 | -170.7 | -66.8 | 171.4 | 0 | 0 | 0 | 111.1 | I57 T78 Q80 Y84 Y106 | I57-L82 HydrophobicContact CG2-CB 4.38Å; I57-L82 HydrophobicContact CG2-CD1 3.97Å; I57-L82 HydrophobicContact CG2-CD2 4Å; I57-L82 HydrophobicContact CG2-CG 4.35Å; T78-L82 WeakPolarHBondContact OG1-CD1 2.9Å; Q80-L82 HydrophobicContact CB-CD1 4.24Å; Q80-L82 HydrophobicContact CB-CG 4.11Å; Q80-L82 PolarHBondContact O-N 2.58Å; L82-Y84 HydrophobicContact CB-CD2 4.19Å; L82-Y84 HydrophobicContact CB-CE2 3.79Å; L82-Y84 HydrophobicContact CD1-CE2 4.38Å; L82-Y106 PolarHBondContact N-O 3.41Å; L82-Y106 WeakPolarHBondContact O-CB 3.19Å; L82-Y106 PolarHBondContact O-N 2.47Å |
| 83 | T | 81.9 | Confident | 78.8 | Confident | 62 Ų | 62 | 46.3 Ų | 46.3 | 38% | 0.38 | 25% | 0.25 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -82.9 | 120.2 | 166 | -52.5 | 0 | 0 | 0 | 0 | 108.5 | I103 D105 | T83-I103 HydrophobicContact CG2-CG2 3.62Å; T83-D105 PolarHBondContact OG1-OD1 2.84Å |
| 84 | Y | 81.8 | Confident | 78 | Confident | 2 Ų | 2 | 53.4 Ų | 53.4 | 1% | 0.008 | 28% | 0.276 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -97.1 | 122.9 | 172.4 | -73.1 | -109.5 | 0 | 0 | 0 | 108.8 | I36 Q55 I57 V75 T77 L82 F86 I103 L104 Y106 | I36-Y84 HydrophobicContact CD1-CD1 3.93Å; I36-Y84 HydrophobicContact CD1-CD2 3.9Å; I36-Y84 HydrophobicContact CD1-CE1 4.08Å; I36-Y84 HydrophobicContact CD1-CE2 4.06Å; I36-Y84 HydrophobicContact CD1-CG 3.85Å; Q55-Y84 HydrophobicContact CG-CD1 4.13Å; I57-Y84 HydrophobicContact CD1-CD1 3.99Å; I57-Y84 HydrophobicContact CD1-CE1 3.4Å; I57-Y84 VanDerWaalsContact CD1-CE1 3.4Å; I57-Y84 HydrophobicContact CG1-CD1 3.89Å; I57-Y84 HydrophobicContact CG1-CE1 3.85Å; I57-Y84 HydrophobicContact CG1-CG 4.41Å; V75-Y84 HydrophobicContact CG1-CE1 4.23Å; T77-Y84 WeakPolarHBondContact CA-OH 2.94Å; T77-Y84 VanDerWaalsContact CB-OH 3.27Å; T77-Y84 WeakPolarHBondContact CB-OH 2.92Å; T77-Y84 HydrophobicContact CG2-CE1 4.06Å; T77-Y84 HydrophobicContact CG2-CE2 4.15Å; T77-Y84 WeakPolarHBondContact CG2-OH 3.26Å; L82-Y84 HydrophobicContact CB-CD2 4.19Å; L82-Y84 HydrophobicContact CB-CE2 3.79Å; L82-Y84 HydrophobicContact CD1-CE2 4.38Å; Y84-F86 AromaticContact CD1-CE1 3.96Å; Y84-F86 HydrophobicContact CD1-CE1 3.96Å; Y84-F86 HydrophobicContact CD1-CE2 4.17Å; Y84-F86 AromaticContact CD1-CZ 3.45Å; Y84-F86 HydrophobicContact CD1-CZ 3.45Å; Y84-F86 VanDerWaalsContact CD1-CZ 3.45Å; Y84-F86 HydrophobicContact CE1-CZ 4.42Å; Y84-F86 HydrophobicContact CG-CE2 4.08Å; Y84-F86 AromaticContact CG-CZ 3.83Å; Y84-F86 HydrophobicContact CG-CZ 3.83Å; Y84-I103 WeakPolarHBondContact O-CA 3.25Å; Y84-L104 PolarHBondContact N-O 2.85Å; Y84-L104 PolarHBondContact O-N 3.25Å; Y84-Y106 HydrophobicContact CD2-CG 4.49Å; Y84-Y106 HydrophobicContact CE2-CD1 4.3Å; Y84-Y106 HydrophobicContact CE2-CG 4.01Å |
| 85 | E | 86.1 | Confident | 77.2 | Confident | 61 Ų | 61 | 57.4 Ų | 57.4 | 29% | 0.285 | 29% | 0.29 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -95.9 | 125.9 | 164.8 | -67.4 | 168.1 | -135.1 | 0 | 0 | 108 | Q55 K56 I103 | Q55-E85 WeakPolarHBondContact CA-O 3.28Å; K56-E85 HydrophobicContact CB-CB 4.19Å; K56-E85 PolarHBondContact N-O 2.81Å; K56-E85 IonicContact NZ-OE1 3.36Å; K56-E85 PolarHBondContact NZ-OE1 3.37Å; K56-E85 IonicContact NZ-OE2 3.2Å; K56-E85 PolarHBondContact NZ-OE2 3.14Å; K56-E85 PolarHBondContact O-N 3.38Å; E85-I103 HydrophobicContact CG-CG1 4.36Å |
| 86 | F | 83.9 | Confident | 76.4 | Confident | 0 Ų | 0 | 60.8 Ų | 60.8 | 0% | 0 | 32% | 0.318 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.7 | 122.8 | 175.9 | -58.9 | -75.8 | 0 | 0 | 0 | 110.4 | L26 I36 L38 L53 T54 Q55 V75 Y84 Q101 Y102 L104 | L26-F86 HydrophobicContact CD2-CB 3.91Å; L26-F86 WeakPolarHBondContact CD2-O 3.45Å; I36-F86 HydrophobicContact CD1-CE2 4.1Å; I36-F86 HydrophobicContact CD1-CZ 3.8Å; I36-F86 HydrophobicContact CG2-CE2 4.16Å; I36-F86 HydrophobicContact CG2-CZ 4.12Å; L38-F86 HydrophobicContact CD1-CB 4.41Å; L38-F86 HydrophobicContact CD1-CD1 3.54Å; L38-F86 HydrophobicContact CD1-CD2 4.46Å; L38-F86 HydrophobicContact CD1-CE1 3.7Å; L38-F86 HydrophobicContact CD1-CG 3.91Å; L38-F86 HydrophobicContact CD1-CZ 4.22Å; L38-F86 HydrophobicContact CD2-CD1 4.31Å; L38-F86 HydrophobicContact CD2-CD2 3.77Å; L38-F86 HydrophobicContact CD2-CE1 4.28Å; L38-F86 HydrophobicContact CD2-CE2 3.74Å; L38-F86 HydrophobicContact CD2-CG 4.02Å; L38-F86 HydrophobicContact CD2-CZ 3.99Å; L38-F86 HydrophobicContact CG-CE1 4.48Å; L53-F86 HydrophobicContact CD2-CD1 3.97Å; T54-F86 WeakPolarHBondContact O-CA 3.19Å; Q55-F86 HydrophobicContact CB-CD1 3.83Å; Q55-F86 HydrophobicContact CB-CE1 3.89Å; Q55-F86 HydrophobicContact CG-CD1 4.01Å; Q55-F86 HydrophobicContact CG-CE1 3.63Å; V75-F86 HydrophobicContact CG1-CE1 4.2Å; V75-F86 HydrophobicContact CG1-CZ 4.28Å; V75-F86 HydrophobicContact CG2-CE1 4.07Å; Y84-F86 AromaticContact CD1-CE1 3.96Å; Y84-F86 HydrophobicContact CD1-CE1 3.96Å; Y84-F86 HydrophobicContact CD1-CE2 4.17Å; Y84-F86 AromaticContact CD1-CZ 3.45Å; Y84-F86 HydrophobicContact CD1-CZ 3.45Å; Y84-F86 VanDerWaalsContact CD1-CZ 3.45Å; Y84-F86 HydrophobicContact CE1-CZ 4.42Å; Y84-F86 HydrophobicContact CG-CE2 4.08Å; Y84-F86 AromaticContact CG-CZ 3.83Å; Y84-F86 HydrophobicContact CG-CZ 3.83Å; F86-Q101 CarbonylContact O-C 3.52Å; F86-Q101 WeakPolarHBondContact O-CA 3.35Å; F86-Y102 WeakPolarHBondContact CB-O 3.44Å; F86-Y102 AromaticContact CD2-CD1 3.92Å; F86-Y102 HydrophobicContact CD2-CD1 3.92Å; F86-Y102 HydrophobicContact CD2-CE1 4.45Å; F86-Y102 PolarHBondContact N-O 3.35Å; F86-Y102 PolarHBondContact O-N 3.38Å; F86-L104 HydrophobicContact CE2-CB 4.43Å |
| 87 | D | 84.3 | Confident | 75.5 | Confident | 32 Ų | 32 | 57.2 Ų | 57.2 | 17% | 0.171 | 30% | 0.299 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.6 | 116.4 | 175.4 | -73.1 | -15.6 | 0 | 0 | 0 | 109.8 | L53 T54 Y99 Q101 | L53-D87 CarbonylContact C-O 3.54Å; L53-D87 VanDerWaalsContact CA-O 3.31Å; L53-D87 WeakPolarHBondContact CA-O 3.39Å; T54-D87 PolarHBondContact N-O 3.16Å; T54-D87 PolarHBondContact O-N 3.43Å; D87-Y99 HydrophobicContact CB-CE2 3.74Å; D87-Y99 PolarHBondContact OD1-OH 2.88Å; D87-Y99 WeakPolarHBondContact OD2-CE2 3.39Å; D87-Y99 PolarHBondContact OD2-OH 3.17Å; D87-Q101 VanDerWaalsContact OD1-CB 3.24Å; D87-Q101 WeakPolarHBondContact OD1-CB 3.39Å; D87-Q101 WeakPolarHBondContact OD1-CG 3.49Å; D87-Q101 PolarHBondContact OD1-NE2 2.6Å |
| 88 | Y | 82.4 | Confident | 75 | Confident | 1 Ų | 1 | 57 Ų | 57 | 0% | 0.004 | 30% | 0.298 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -93 | 126.7 | 172.5 | -178.3 | -86.5 | 0 | 0 | 0 | 109.9 | I24 W40 N42 F51 L53 L66 V90 Y99 S100 | I24-Y88 HydrophobicContact CD1-CD1 4.05Å; I24-Y88 HydrophobicContact CD1-CE1 3.69Å; I24-Y88 HydrophobicContact CG2-CD1 3.93Å; I24-Y88 HydrophobicContact CG2-CE1 4.16Å; W40-Y88 AromaticContact CD1-CE2 3.61Å; W40-Y88 AromaticContact CD1-CZ 3.58Å; W40-Y88 AromaticContact CD2-CD2 3.94Å; W40-Y88 HydrophobicContact CD2-CD2 3.94Å; W40-Y88 AromaticContact CD2-CE2 3.64Å; W40-Y88 HydrophobicContact CD2-CE2 3.64Å; W40-Y88 AromaticContact CE2-CE2 3.51Å; W40-Y88 HydrophobicContact CE3-CD2 4.28Å; W40-Y88 HydrophobicContact CE3-CE2 4.33Å; W40-Y88 HydrophobicContact CG-CD2 4.05Å; W40-Y88 AromaticContact CG-CE2 3.75Å; W40-Y88 HydrophobicContact CG-CE2 3.75Å; W40-Y88 HydrophobicContact CZ2-CE2 4.14Å; W40-Y88 AromaticContact NE1-CE2 3.47Å; W40-Y88 AromaticContact NE1-CZ 3.63Å; W40-Y88 PolarHBondContact NE1-OH 3.33Å; N42-Y88 PolarHBondContact OD1-OH 3.36Å; F51-Y88 WeakPolarHBondContact CD1-OH 3.23Å; L53-Y88 HydrophobicContact CB-CD2 4.37Å; L53-Y88 HydrophobicContact CD1-CD2 4.21Å; L66-Y88 HydrophobicContact CD1-CD2 4.03Å; L66-Y88 HydrophobicContact CD1-CE2 3.58Å; Y88-V90 HydrophobicContact CD1-CG2 4.38Å; Y88-V90 HydrophobicContact CE1-CG2 3.56Å; Y88-Y99 CarbonylContact O-C 3.48Å; Y88-Y99 WeakPolarHBondContact O-CA 3.26Å; Y88-S100 PolarHBondContact N-O 2.93Å; Y88-S100 PolarHBondContact O-N 3.49Å |
| 89 | V | 81.9 | Confident | 74.8 | Confident | 11 Ų | 11 | 60.1 Ų | 60.1 | 7% | 0.067 | 30% | 0.304 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.7 | 137.8 | -175.1 | -164 | 0 | 0 | 0 | 0 | 111 | Y52 A96 Y99 | Y52-V89 HydrophobicContact CD1-CB 4.25Å; Y52-V89 HydrophobicContact CD2-CB 4.14Å; Y52-V89 HydrophobicContact CD2-CG2 4.25Å; Y52-V89 HydrophobicContact CE1-CB 3.77Å; Y52-V89 HydrophobicContact CE1-CG1 3.94Å; Y52-V89 HydrophobicContact CE2-CB 3.67Å; Y52-V89 HydrophobicContact CE2-CG1 4.33Å; Y52-V89 HydrophobicContact CE2-CG2 3.66Å; Y52-V89 HydrophobicContact CG-CB 4.43Å; Y52-V89 VanDerWaalsContact CZ-CB 3.48Å; Y52-V89 PolarHBondContact N-O 3.36Å; Y52-V89 VanDerWaalsContact N-O 3.07Å; Y52-V89 PolarHBondContact O-N 2.64Å; Y52-V89 WeakPolarHBondContact OH-CG1 3.32Å; V89-A96 HydrophobicContact CG1-CB 4.42Å; V89-Y99 HydrophobicContact CG2-CD2 4.15Å |
| 90 | V | 77.1 | Confident | 75.1 | Confident | 0 Ų | 0 | 54.6 Ų | 54.6 | 0% | 0 | 28% | 0.275 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -115.5 | 126.5 | 166.3 | -170.4 | 0 | 0 | 0 | 0 | 107.6 | I24 F45 F51 Y88 A96 L97 S98 | I24-V90 HydrophobicContact CD1-CG2 3.56Å; F45-V90 HydrophobicContact CB-CG1 4.44Å; F45-V90 HydrophobicContact CD1-CG1 4.12Å; F45-V90 HydrophobicContact CD2-CG1 4.34Å; F45-V90 HydrophobicContact CD2-CG2 4.36Å; F45-V90 HydrophobicContact CE2-CG2 4.11Å; F45-V90 HydrophobicContact CG-CG1 4.03Å; F45-V90 HydrophobicContact CZ-CG2 4.36Å; F51-V90 HydrophobicContact CD1-CB 4.37Å; F51-V90 HydrophobicContact CD1-CG1 3.88Å; F51-V90 HydrophobicContact CD1-CG2 3.79Å; F51-V90 HydrophobicContact CE1-CB 4.43Å; F51-V90 HydrophobicContact CE1-CG1 3.58Å; F51-V90 HydrophobicContact CE1-CG2 4Å; F51-V90 HydrophobicContact CZ-CG1 4.23Å; Y88-V90 HydrophobicContact CD1-CG2 4.38Å; Y88-V90 HydrophobicContact CE1-CG2 3.56Å; V90-A96 CarbonylContact O-C 3.42Å; V90-A96 WeakPolarHBondContact O-CA 3.5Å; V90-L97 HydrophobicContact CB-CB 4.42Å; V90-L97 HydrophobicContact CG1-CB 4.28Å; V90-L97 HydrophobicContact CG1-CD1 4.37Å; V90-L97 PolarHBondContact O-N 2.85Å; V90-S98 PolarHBondContact N-O 3.28Å; V90-S98 PolarHBondContact O-N 2.76Å; V90-S98 VanDerWaalsContact O-N 3.16Å |
| 91 | Q | 76.9 | Confident | 74.9 | Confident | 68 Ų | 68 | 54.3 Ų | 54.3 | 32% | 0.318 | 27% | 0.274 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -128 | 155.2 | 173.6 | 70.1 | -174 | 10.7 | 0 | 0 | 110.6 | S49 S50 Y52 H95 | S49-Q91 CarbonylContact C-O 3.54Å; S49-Q91 WeakPolarHBondContact CA-O 3.32Å; S49-Q91 WeakPolarHBondContact CB-O 3.38Å; S50-Q91 PolarHBondContact N-O 2.66Å; S50-Q91 PolarHBondContact O-N 3.36Å; Y52-Q91 HydrophobicContact CE1-CG 4.03Å; Y52-Q91 PolarHBondContact OH-OE1 2.77Å; Q91-H95 WeakPolarHBondContact CA-O 3.39Å |
| 92 | D | 75.5 | Confident | 74.8 | Confident | 52 Ų | 52 | 54.4 Ų | 54.4 | 28% | 0.278 | 27% | 0.271 | S | S | . | . | trans | -108.8 | -167.3 | 161.9 | 64.8 | 20.3 | 0 | 0 | 0 | 111.1 | Y94 H95 L97 | D92-Y94 PolarHBondContact O-N 3.41Å; D92-Y94 WeakPolarHBondContact OD1-CA 3.2Å; D92-Y94 PolarHBondContact OD1-N 3.47Å; D92-H95 PolarHBondContact N-O 2.83Å; D92-H95 PolarHBondContact OD1-N 2.93Å; D92-L97 HydrophobicContact CB-CD1 3.94Å; D92-L97 HydrophobicContact CB-CG 4.33Å | ||
| 93 | D | 69.1 | Low | 74.3 | Confident | 104 Ų | 104 | 57.6 Ų | 57.6 | 56% | 0.556 | 29% | 0.287 | S | S | * | . | S | Bend | trans | -61.2 | -10.1 | 179.2 | -57.4 | -43.2 | 0 | 0 | 0 | 113.4 | R48 | R48-D93 IonicContact NH1-OD2 3.78Š|
| 94 | Y | 63.1 | Low | 73.7 | Confident | 180 Ų | 180 | 55 Ų | 55 | 71% | 0.706 | 27% | 0.271 | S | S | * | . | S | Bend | trans | -120.7 | -51.5 | -173.8 | -53.7 | -82.1 | 0 | 0 | 0 | 112.9 | D92 | D92-Y94 PolarHBondContact O-N 3.41Å; D92-Y94 WeakPolarHBondContact OD1-CA 3.2Å; D92-Y94 PolarHBondContact OD1-N 3.47Å |
| 95 | H | 66.2 | Low | 73.2 | Confident | 147 Ų | 147 | 57.4 Ų | 57.4 | 68% | 0.681 | 28% | 0.284 | S | S | * | . | S | Bend | trans | -147.2 | 162.9 | -169.7 | -61.9 | -45.2 | 0 | 0 | 0 | 114 | Q91 D92 L97 | Q91-H95 WeakPolarHBondContact CA-O 3.39Å; D92-H95 PolarHBondContact N-O 2.83Å; D92-H95 PolarHBondContact OD1-N 2.93Å; H95-L97 PolarHBondContact O-N 2.92Å |
| 96 | A | 64.5 | Low | 72.4 | Confident | 73 Ų | 73 | 54.7 Ų | 54.7 | 60% | 0.603 | 27% | 0.271 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -67.5 | 113.8 | 166.2 | 0 | 0 | 0 | 0 | 0 | 110.3 | V89 V90 | V89-A96 HydrophobicContact CG1-CB 4.42Å; V90-A96 CarbonylContact O-C 3.42Å; V90-A96 WeakPolarHBondContact O-CA 3.5Å |
| 97 | L | 63.8 | Low | 71.4 | Confident | 50 Ų | 50 | 56 Ų | 56 | 26% | 0.262 | 28% | 0.277 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.2 | -28 | 179.1 | -69.1 | 177 | 0 | 0 | 0 | 113.1 | S49 V90 D92 H95 | S49-L97 WeakPolarHBondContact OG-CD1 2.95Å; V90-L97 HydrophobicContact CB-CB 4.42Å; V90-L97 HydrophobicContact CG1-CB 4.28Å; V90-L97 HydrophobicContact CG1-CD1 4.37Å; V90-L97 PolarHBondContact O-N 2.85Å; D92-L97 HydrophobicContact CB-CD1 3.94Å; D92-L97 HydrophobicContact CB-CG 4.33Å; H95-L97 PolarHBondContact O-N 2.92Å |
| 98 | S | 65.3 | Low | 70.3 | Confident | 16 Ų | 16 | 55 Ų | 55 | 11% | 0.112 | 27% | 0.273 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -161.5 | 151.4 | 177.6 | -147.8 | 0 | 0 | 0 | 0 | 112.1 | V90 | V90-S98 PolarHBondContact N-O 3.28Å; V90-S98 PolarHBondContact O-N 2.76Å; V90-S98 VanDerWaalsContact O-N 3.16Å |
| 99 | Y | 70.7 | Confident | 69.2 | Low | 126 Ų | 126 | 56.6 Ų | 56.6 | 49% | 0.494 | 28% | 0.281 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -140.6 | 137.7 | -179.7 | 172.5 | -97.7 | 0 | 0 | 0 | 108.8 | D87 Y88 V89 Q101 | D87-Y99 HydrophobicContact CB-CE2 3.74Å; D87-Y99 PolarHBondContact OD1-OH 2.88Å; D87-Y99 WeakPolarHBondContact OD2-CE2 3.39Å; D87-Y99 PolarHBondContact OD2-OH 3.17Å; Y88-Y99 CarbonylContact O-C 3.48Å; Y88-Y99 WeakPolarHBondContact O-CA 3.26Å; V89-Y99 HydrophobicContact CG2-CD2 4.15Å; Y99-Q101 HydrophobicContact CE1-CB 4.01Å; Y99-Q101 PolarHBondContact OH-NE2 3.43Å; Y99-Q101 VanDerWaalsContact OH-NE2 3.15Å |
| 100 | S | 71.5 | Confident | 68.1 | Low | 15 Ų | 15 | 56.7 Ų | 56.7 | 11% | 0.105 | 28% | 0.28 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -146.8 | 110.9 | 177.7 | -161 | 0 | 0 | 0 | 0 | 110 | I24 L26 Y88 | I24-S100 PolarHBondContact O-OG 2.81Å; L26-S100 WeakPolarHBondContact CD2-O 3.05Å; L26-S100 PolarHBondContact N-OG 3.48Å; Y88-S100 PolarHBondContact N-O 2.93Å; Y88-S100 PolarHBondContact O-N 3.49Å |
| 101 | Q | 73.3 | Confident | 67.2 | Low | 92 Ų | 92 | 59.2 Ų | 59.2 | 43% | 0.43 | 29% | 0.291 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -90.8 | 139.4 | 178 | 178.1 | 161.9 | 87.1 | 0 | 0 | 111.3 | F86 D87 Y99 I103 | F86-Q101 CarbonylContact O-C 3.52Å; F86-Q101 WeakPolarHBondContact O-CA 3.35Å; D87-Q101 VanDerWaalsContact OD1-CB 3.24Å; D87-Q101 WeakPolarHBondContact OD1-CB 3.39Å; D87-Q101 WeakPolarHBondContact OD1-CG 3.49Å; D87-Q101 PolarHBondContact OD1-NE2 2.6Å; Y99-Q101 HydrophobicContact CE1-CB 4.01Å; Y99-Q101 PolarHBondContact OH-NE2 3.43Å; Y99-Q101 VanDerWaalsContact OH-NE2 3.15Å; Q101-I103 HydrophobicContact CG-CG1 4.21Å |
| 102 | Y | 70.6 | Confident | 66.2 | Low | 28 Ų | 28 | 58.9 Ų | 58.9 | 11% | 0.11 | 29% | 0.29 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136.4 | 121.8 | 170.9 | 176.2 | -108.7 | 0 | 0 | 0 | 110.5 | G28 L38 F86 L104 | G28-Y102 PolarHBondContact O-OH 2.81Å; L38-Y102 HydrophobicContact CD2-CD1 4.35Å; F86-Y102 WeakPolarHBondContact CB-O 3.44Å; F86-Y102 AromaticContact CD2-CD1 3.92Å; F86-Y102 HydrophobicContact CD2-CD1 3.92Å; F86-Y102 HydrophobicContact CD2-CE1 4.45Å; F86-Y102 PolarHBondContact N-O 3.35Å; F86-Y102 PolarHBondContact O-N 3.38Å; Y102-L104 HydrophobicContact CE1-CB 3.66Å; Y102-L104 HydrophobicContact CE1-CD2 4.24Å; Y102-L104 HydrophobicContact CE1-CG 4.49Å |
| 103 | I | 70.6 | Confident | 65.2 | Low | 89 Ų | 89 | 57 Ų | 57 | 46% | 0.456 | 28% | 0.28 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.5 | 135.2 | 176.5 | -55.1 | 178.6 | 0 | 0 | 0 | 109 | T83 Y84 E85 Q101 | T83-I103 HydrophobicContact CG2-CG2 3.62Å; Y84-I103 WeakPolarHBondContact O-CA 3.25Å; E85-I103 HydrophobicContact CG-CG1 4.36Å; Q101-I103 HydrophobicContact CG-CG1 4.21Å |
| 104 | L | 69.6 | Low | 64.3 | Low | 7 Ų | 7 | 52.5 Ų | 52.5 | 4% | 0.037 | 26% | 0.256 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133.4 | 117.8 | 176.4 | 174.5 | 54.6 | 0 | 0 | 0 | 110.6 | I36 Y84 F86 Y102 Y106 | I36-L104 HydrophobicContact CD1-CD2 3.8Å; I36-L104 HydrophobicContact CG1-CD2 3.8Å; I36-L104 HydrophobicContact CG2-CD2 3.93Å; Y84-L104 PolarHBondContact N-O 2.85Å; Y84-L104 PolarHBondContact O-N 3.25Å; F86-L104 HydrophobicContact CE2-CB 4.43Å; Y102-L104 HydrophobicContact CE1-CB 3.66Å; Y102-L104 HydrophobicContact CE1-CD2 4.24Å; Y102-L104 HydrophobicContact CE1-CG 4.49Å; L104-Y106 PolarHBondContact O-N 2.87Å; L104-Y106 VanDerWaalsContact O-N 3.11Å |
| 105 | D | 70.6 | Confident | 63.4 | Low | 53 Ų | 53 | 48.1 Ų | 48.1 | 28% | 0.283 | 24% | 0.238 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -71.5 | 97.1 | 159.7 | -73.6 | -38.4 | 0 | 0 | 0 | 108.3 | T83 I107 K137 | T83-D105 PolarHBondContact OG1-OD1 2.84Å; D105-I107 PolarHBondContact O-N 3.31Å; D105-K137 VanDerWaalsContact CG-NZ 3.25Å; D105-K137 IonicContact OD1-NZ 3.32Å; D105-K137 IonicContact OD2-NZ 2.67Å; D105-K137 PolarHBondContact OD2-NZ 2.76Å |
| 106 | Y | 68.9 | Low | 62.7 | Low | 4 Ų | 4 | 44.9 Ų | 44.9 | 2% | 0.016 | 22% | 0.22 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -72.9 | 124.9 | 176 | 172.2 | -92.3 | 0 | 0 | 0 | 109.7 | Q30 G34 I36 T77 T78 Q80 L82 Y84 L104 P108 | Q30-Y106 HydrophobicContact CG-CD2 4.11Å; Q30-Y106 HydrophobicContact CG-CE2 3.85Å; Q30-Y106 VanDerWaalsContact NE2-CE2 3.35Å; G34-Y106 PolarHBondContact N-OH 2.89Å; G34-Y106 VanDerWaalsContact N-OH 3.09Å; I36-Y106 HydrophobicContact CD1-CD2 4.07Å; I36-Y106 HydrophobicContact CD1-CG 4.48Å; I36-Y106 HydrophobicContact CG1-CD2 3.97Å; T77-Y106 HydrophobicContact CG2-CD2 3.98Å; T77-Y106 HydrophobicContact CG2-CE2 3.97Å; T77-Y106 HydrophobicContact CG2-CG 4.4Å; T77-Y106 VanDerWaalsContact OG1-CE2 3.23Å; T77-Y106 WeakPolarHBondContact OG1-CE2 3.25Å; T77-Y106 PolarHBondContact OG1-OH 2.92Å; T78-Y106 WeakPolarHBondContact O-CE1 3.25Å; T78-Y106 PolarHBondContact O-OH 3.43Å; Q80-Y106 WeakPolarHBondContact O-CD1 3.07Å; L82-Y106 PolarHBondContact N-O 3.41Å; L82-Y106 WeakPolarHBondContact O-CB 3.19Å; L82-Y106 PolarHBondContact O-N 2.47Å; Y84-Y106 HydrophobicContact CD2-CG 4.49Å; Y84-Y106 HydrophobicContact CE2-CD1 4.3Å; Y84-Y106 HydrophobicContact CE2-CG 4.01Å; L104-Y106 PolarHBondContact O-N 2.87Å; L104-Y106 VanDerWaalsContact O-N 3.11Å; Y106-P108 HydrophobicContact CE1-CB 4.06Å |
| 107 | I | 63.8 | Low | 61.9 | Low | 27 Ų | 27 | 49.4 Ų | 49.4 | 14% | 0.138 | 22% | 0.222 | C | C | . | . | trans | -117.6 | 111.5 | 178.6 | -63.3 | -178.5 | 0 | 0 | 0 | 108.5 | Q30 D105 M110 K137 L139 | Q30-I107 PolarHBondContact NE2-O 3.14Å; Q30-I107 PolarHBondContact OE1-O 3.08Å; D105-I107 PolarHBondContact O-N 3.31Å; I107-M110 HydrophobicContact CG2-CE 3.67Å; I107-K137 HydrophobicContact CD1-CB 4.27Å; I107-K137 HydrophobicContact CD1-CG 4.34Å; I107-L139 HydrophobicContact CD1-CD2 4Å; I107-L139 HydrophobicContact CG2-CD1 4.34Å; I107-L139 HydrophobicContact CG2-CD2 4.39Å | ||
| 108 | P | 60.2 | Low | 61.4 | Low | 11 Ų | 11 | 51.6 Ų | 51.6 | 7% | 0.071 | 24% | 0.237 | C | C | . | . | trans | -64.6 | 148.3 | 173.2 | 30 | -36.5 | 0 | 0 | 0 | 110.3 | D79 Y106 M110 | D79-P108 WeakPolarHBondContact O-CG 3.37Å; Y106-P108 HydrophobicContact CE1-CB 4.06Å; P108-M110 WeakPolarHBondContact O-CG 3.29Å; P108-M110 PolarHBondContact O-N 3.29Å | ||
| 109 | Q | 60.5 | Low | 61.5 | Low | 36 Ų | 36 | 55.2 Ų | 55.2 | 17% | 0.168 | 26% | 0.258 | C | S | . | . | trans | -59.6 | 108.2 | 179.2 | -179.6 | -172.7 | 112.1 | 0 | 0 | 111.8 | D33 F111 K131 | D33-Q109 WeakPolarHBondContact OD1-CA 3.2Å; D33-Q109 WeakPolarHBondContact OD1-CB 3.29Å; D33-Q109 PolarHBondContact OD1-N 3.08Å; D33-Q109 WeakPolarHBondContact OD2-CB 3.31Å; D33-Q109 VanDerWaalsContact OD2-CD 3.3Å; D33-Q109 PolarHBondContact OD2-NE2 2.73Å; Q109-F111 HydrophobicContact CG-CD1 4.16Å; Q109-F111 HydrophobicContact CG-CD2 3.9Å; Q109-F111 HydrophobicContact CG-CE1 3.9Å; Q109-F111 HydrophobicContact CG-CE2 3.62Å; Q109-F111 HydrophobicContact CG-CG 4.16Å; Q109-F111 HydrophobicContact CG-CZ 3.63Å; Q109-F111 PolarHBondContact OE1-O 3.17Å; Q109-K131 WeakPolarHBondContact O-CD 3.08Å; Q109-K131 PolarHBondContact O-NZ 3.12Å | ||
| 110 | M | 59.1 | Low | 60.6 | Low | 13 Ų | 13 | 51 Ų | 51 | 6% | 0.064 | 25% | 0.247 | C | C | . | . | trans | -78.1 | -20.1 | -176.8 | -57.1 | -166.9 | -171.2 | 0 | 0 | 114.5 | I107 P108 M130 K131 N133 C135 L139 | I107-M110 HydrophobicContact CG2-CE 3.67Å; P108-M110 WeakPolarHBondContact O-CG 3.29Å; P108-M110 PolarHBondContact O-N 3.29Å; M110-M130 HydrophobicContact CB-CE 3.66Å; M110-M130 CarbonylContact O-C 3.23Å; M110-M130 WeakPolarHBondContact O-CA 3.06Å; M110-M130 HydrophobicContact SD-CE 4.2Å; M110-K131 PolarHBondContact O-N 3.2Å; M110-N133 WeakPolarHBondContact CE-OD1 2.94Å; M110-N133 WeakPolarHBondContact CG-ND2 3.16Å; M110-N133 PolarHBondContact SD-ND2 3.48Å; M110-C135 HydrophobicContact CE-CB 3.3Å; M110-C135 WeakPolarHBondContact CE-SG 3.19Å; M110-L139 HydrophobicContact CB-CD1 4.28Å; M110-L139 HydrophobicContact CE-CD1 3.61Å; M110-L139 HydrophobicContact CE-CD2 4.48Å; M110-L139 HydrophobicContact CE-CG 3.72Å; M110-L139 HydrophobicContact CG-CD1 3.78Å; M110-L139 HydrophobicContact SD-CD1 3.39Å; M110-L139 WeakPolarHBondContact SD-CD1 3.18Å; M110-L139 HydrophobicContact SD-CG 3.88Å | ||
| 111 | F | 57.1 | Low | 59.4 | Low | 52 Ų | 52 | 57.1 Ų | 57.1 | 23% | 0.228 | 29% | 0.286 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -91.9 | 140.1 | -176.9 | 50.8 | -97.4 | 0 | 0 | 0 | 112.2 | Q109 I114 M130 T141 I256 R263 | Q109-F111 HydrophobicContact CG-CD1 4.16Å; Q109-F111 HydrophobicContact CG-CD2 3.9Å; Q109-F111 HydrophobicContact CG-CE1 3.9Å; Q109-F111 HydrophobicContact CG-CE2 3.62Å; Q109-F111 HydrophobicContact CG-CG 4.16Å; Q109-F111 HydrophobicContact CG-CZ 3.63Å; Q109-F111 PolarHBondContact OE1-O 3.17Å; F111-I114 HydrophobicContact CD2-CD1 4.19Å; F111-M130 HydrophobicContact CB-SD 4.4Å; F111-T141 HydrophobicContact CE1-CG2 4.49Å; F111-I256 HydrophobicContact CD2-CD1 4.34Å; F111-R263 PolarHBondContact O-NH2 3.18Å |
| 112 | E | 56.6 | Low | 58.1 | Low | 62 Ų | 62 | 58.3 Ų | 58.3 | 29% | 0.29 | 30% | 0.3 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -143.2 | 175.7 | 167.4 | 60.4 | -176.1 | -154.1 | 0 | 0 | 111.5 | I114 D129 K131 | E112-I114 VanDerWaalsContact C-N 3.31Å; E112-I114 PolarHBondContact O-N 3.13Å; E112-D129 HydrophobicContact CG-CB 4.25Å; E112-D129 PolarHBondContact N-O 3.43Å; E112-D129 PolarHBondContact O-N 2.86Å; E112-K131 HydrophobicContact CG-CG 3.93Å; E112-K131 WeakPolarHBondContact OE2-CE 3.47Å; E112-K131 VanDerWaalsContact OE2-CG 3.29Å; E112-K131 WeakPolarHBondContact OE2-CG 3.37Å |
| 113 | N | 54.9 | Low | 56.7 | Low | 13 Ų | 13 | 59.3 Ų | 59.3 | 7% | 0.07 | 31% | 0.311 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | 50.3 | 35.6 | 173.2 | -52.6 | -25.4 | 0 | 0 | 0 | 117.1 | R115 D129 I256 Q257 | N113-R115 PolarHBondContact O-NE 2.92Å; N113-D129 HydrophobicContact CB-CB 3.88Å; N113-D129 VanDerWaalsContact CB-CG 3.44Å; N113-D129 VanDerWaalsContact CB-OD2 3.24Å; N113-D129 WeakPolarHBondContact CB-OD2 3.48Å; N113-D129 PolarHBondContact ND2-OD2 2.77Å; N113-I256 CarbonylContact C-O 3.46Å; N113-I256 VanDerWaalsContact CA-O 3.22Å; N113-I256 WeakPolarHBondContact CA-O 3.45Å; N113-I256 VanDerWaalsContact N-CG2 3.28Å; N113-Q257 PolarHBondContact OD1-O 3.2Å |
| 114 | I | 48.5 | Very low | 55.4 | Low | 9 Ų | 9 | 58.6 Ų | 58.6 | 5% | 0.046 | 31% | 0.311 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -64.3 | 130.8 | 175.8 | -45 | 155.6 | 0 | 0 | 0 | 111.2 | F111 E112 L126 K127 W128 T254 E255 I256 | F111-I114 HydrophobicContact CD2-CD1 4.19Å; E112-I114 VanDerWaalsContact C-N 3.31Å; E112-I114 PolarHBondContact O-N 3.13Å; I114-L126 HydrophobicContact CG2-CD1 3.75Å; I114-L126 HydrophobicContact CG2-CD2 3.6Å; I114-L126 HydrophobicContact CG2-CG 3.65Å; I114-K127 CarbonylContact C-O 3.48Å; I114-K127 WeakPolarHBondContact CA-O 3.49Å; I114-K127 VanDerWaalsContact CG2-O 3.24Å; I114-K127 WeakPolarHBondContact CG2-O 3.42Å; I114-W128 HydrophobicContact CB-CB 3.89Å; I114-W128 HydrophobicContact CG1-CB 3.49Å; I114-W128 VanDerWaalsContact CG1-CB 3.49Å; I114-W128 HydrophobicContact CG1-CG 4.31Å; I114-W128 HydrophobicContact CG2-CB 4.03Å; I114-T254 VanDerWaalsContact CD1-OG1 3.23Å; I114-T254 WeakPolarHBondContact CD1-OG1 3.01Å; I114-T254 WeakPolarHBondContact CG2-O 3.23Å; I114-E255 CarbonylContact O-C 3.34Å; I114-E255 VanDerWaalsContact O-C 3.32Å; I114-E255 VanDerWaalsContact O-CA 3.32Å; I114-E255 WeakPolarHBondContact O-CA 3.27Å; I114-E255 WeakPolarHBondContact O-CG 3.29Å; I114-I256 CarbonylContact C-O 3.53Å; I114-I256 HydrophobicContact CB-CD1 4.13Å; I114-I256 HydrophobicContact CB-CG1 3.71Å; I114-I256 HydrophobicContact CD1-CD1 3.53Å; I114-I256 HydrophobicContact CD1-CG1 3.67Å; I114-I256 HydrophobicContact CG1-CD1 3.49Å; I114-I256 VanDerWaalsContact CG1-CD1 3.49Å; I114-I256 HydrophobicContact CG1-CG1 3.63Å; I114-I256 PolarHBondContact N-O 3.14Å; I114-I256 CarbonylContact O-C 3.51Å; I114-I256 PolarHBondContact O-N 3.01Å |
| 115 | R | 45.6 | Very low | 54.4 | Low | 88 Ų | 88 | 61.5 Ų | 61.5 | 33% | 0.332 | 32% | 0.324 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -131.5 | 139.8 | -176 | -66.2 | 159.2 | -118.7 | -156.2 | 0.4 | 109 | N113 L126 K127 D129 P258 | N113-R115 PolarHBondContact O-NE 2.92Å; R115-L126 CarbonylContact O-C 3.53Å; R115-L126 VanDerWaalsContact O-CA 3.28Å; R115-L126 WeakPolarHBondContact O-CA 2.96Å; R115-K127 PolarHBondContact N-O 3.11Å; R115-K127 PolarHBondContact O-N 2.82Å; R115-D129 IonicContact CZ-OD1 3.67Å; R115-D129 IonicContact NH2-OD1 2.6Å; R115-D129 PolarHBondContact NH2-OD1 2.87Å; R115-D129 IonicContact NH2-OD2 2.66Å; R115-D129 PolarHBondContact NH2-OD2 2.88Å; R115-P258 HydrophobicContact CG-CG 4.34Å |
| 116 | Y | 50.2 | Low | 53.3 | Low | 79 Ų | 79 | 60.1 Ų | 60.1 | 31% | 0.31 | 32% | 0.317 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.2 | 162.5 | 165.8 | 73.2 | -116.6 | 0 | 0 | 0 | 113 | T124 E125 E255 T266 | Y116-T124 HydrophobicContact CD2-CG2 4.1Å; Y116-T124 HydrophobicContact CG-CG2 4.08Å; Y116-E125 CarbonylContact C-O 3.51Å; Y116-E125 WeakPolarHBondContact CA-O 3.22Å; Y116-E125 VanDerWaalsContact CB-O 3.31Å; Y116-E125 WeakPolarHBondContact CB-O 2.99Å; Y116-E255 HydrophobicContact CD1-CB 4Å; Y116-E255 HydrophobicContact CD1-CG 4.02Å; Y116-E255 WeakPolarHBondContact CD1-OE1 3.37Å; Y116-E255 WeakPolarHBondContact CD1-OE2 3.36Å; Y116-E255 HydrophobicContact CE1-CB 4.23Å; Y116-E255 HydrophobicContact CE1-CG 4.32Å; Y116-E255 WeakPolarHBondContact CE1-OE2 3.29Å; Y116-E255 PolarHBondContact N-OE1 2.9Å; Y116-T266 WeakPolarHBondContact OH-CB 3.4Å; Y116-T266 VanDerWaalsContact OH-CG2 3.3Å; Y116-T266 WeakPolarHBondContact OH-CG2 3.23Å; Y116-T266 PolarHBondContact OH-OG1 2.83Å; Y116-T266 VanDerWaalsContact OH-OG1 3.09Å |
| 117 | R | 48.8 | Very low | 52.4 | Low | 168 Ų | 168 | 64.9 Ų | 64.9 | 63% | 0.634 | 34% | 0.338 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -143 | 125.4 | 171.1 | -178.7 | -177.6 | -177 | -174 | 3.5 | 109.4 | V119 T124 E125 | R117-V119 PolarHBondContact O-N 2.72Å; R117-T124 CarbonylContact O-C 3.47Å; R117-T124 WeakPolarHBondContact O-CA 3.04Å; R117-E125 HydrophobicContact CB-CB 4.35Å; R117-E125 PolarHBondContact N-O 3.41Å; R117-E125 PolarHBondContact O-N 2.67Å |
| 118 | V | 53.8 | Low | 52.2 | Low | 95 Ų | 95 | 67.9 Ų | 67.9 | 58% | 0.576 | 35% | 0.347 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -69.3 | 119.7 | 168.3 | -178.8 | 0 | 0 | 0 | 0 | 107.9 | S120 | V118-S120 WeakPolarHBondContact CG1-O 3.22Å |
| 119 | V | 67.2 | Low | 52.1 | Low | 93 Ų | 93 | 70.1 Ų | 70.1 | 56% | 0.564 | 36% | 0.359 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -99.5 | -30.7 | -178.6 | -179 | 0 | 0 | 0 | 0 | 110.9 | R117 S123 E125 | R117-V119 PolarHBondContact O-N 2.72Å; V119-S123 PolarHBondContact N-O 2.99Å; V119-E125 HydrophobicContact CG2-CB 3.64Å |
| 120 | S | 51.6 | Low | 52.2 | Low | 38 Ų | 38 | 73.1 Ų | 73.1 | 27% | 0.266 | 37% | 0.374 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -152.3 | 171.3 | 171.1 | 79.4 | 0 | 0 | 0 | 0 | 110.3 | V118 T122 S123 | V118-S120 WeakPolarHBondContact CG1-O 3.22Å; S120-T122 PolarHBondContact O-N 2.87Å; S120-T122 PolarHBondContact OG-N 2.89Å; S120-T122 VanDerWaalsContact OG-N 3.08Å; S120-T122 PolarHBondContact OG-OG1 2.98Å; S120-S123 WeakPolarHBondContact CB-OG 3.47Å; S120-S123 PolarHBondContact N-O 2.95Å; S120-S123 VanDerWaalsContact N-O 3.16Å; S120-S123 PolarHBondContact N-OG 2.85Å; S120-S123 PolarHBondContact O-N 2.87Å; S120-S123 VanDerWaalsContact O-N 3.15Å; S120-S123 PolarHBondContact OG-N 2.75Å; S120-S123 VanDerWaalsContact OG-N 3.13Å; S120-S123 PolarHBondContact OG-OG 2.83Å |
| 121 | P | 46.5 | Very low | 52.5 | Low | 142 Ų | 142 | 76 Ų | 76 | 92% | 0.922 | 39% | 0.386 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -56.5 | -6.4 | 169.9 | -25.8 | 36.1 | 0 | 0 | 0 | 115.5 | ||
| 122 | T | 45.3 | Very low | 52.8 | Low | 118 Ų | 118 | 81.8 Ų | 81.8 | 72% | 0.724 | 42% | 0.419 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -127.6 | 1.1 | 178.6 | 67.6 | 0 | 0 | 0 | 0 | 114.7 | S120 | S120-T122 PolarHBondContact O-N 2.87Å; S120-T122 PolarHBondContact OG-N 2.89Å; S120-T122 VanDerWaalsContact OG-N 3.08Å; S120-T122 PolarHBondContact OG-OG1 2.98Å |
| 123 | S | 41 | Very low | 53.1 | Low | 49 Ų | 49 | 81.7 Ų | 81.7 | 34% | 0.343 | 42% | 0.421 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -144 | 140 | -174.5 | 58.7 | 0 | 0 | 0 | 0 | 113.9 | V119 S120 | V119-S123 PolarHBondContact N-O 2.99Å; S120-S123 WeakPolarHBondContact CB-OG 3.47Å; S120-S123 PolarHBondContact N-O 2.95Å; S120-S123 VanDerWaalsContact N-O 3.16Å; S120-S123 PolarHBondContact N-OG 2.85Å; S120-S123 PolarHBondContact O-N 2.87Å; S120-S123 VanDerWaalsContact O-N 3.15Å; S120-S123 PolarHBondContact OG-N 2.75Å; S120-S123 VanDerWaalsContact OG-N 3.13Å; S120-S123 PolarHBondContact OG-OG 2.83Å |
| 124 | T | 43.6 | Very low | 53.5 | Low | 74 Ų | 74 | 86 Ų | 86 | 45% | 0.454 | 44% | 0.444 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -128.5 | 130.6 | 177.6 | -57.5 | 0 | 0 | 0 | 0 | 108.6 | Y116 R117 | Y116-T124 HydrophobicContact CD2-CG2 4.1Å; Y116-T124 HydrophobicContact CG-CG2 4.08Å; R117-T124 CarbonylContact O-C 3.47Å; R117-T124 WeakPolarHBondContact O-CA 3.04Å |
| 125 | E | 48.3 | Very low | 54.1 | Low | 67 Ų | 67 | 86.4 Ų | 86.4 | 31% | 0.313 | 45% | 0.448 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -87.4 | 149.1 | 170.2 | 174 | -175.1 | -134.5 | 0 | 0 | 109.2 | Y116 R117 V119 K127 | Y116-E125 CarbonylContact C-O 3.51Å; Y116-E125 WeakPolarHBondContact CA-O 3.22Å; Y116-E125 VanDerWaalsContact CB-O 3.31Å; Y116-E125 WeakPolarHBondContact CB-O 2.99Å; R117-E125 HydrophobicContact CB-CB 4.35Å; R117-E125 PolarHBondContact N-O 3.41Å; R117-E125 PolarHBondContact O-N 2.67Å; V119-E125 HydrophobicContact CG2-CB 3.64Å; E125-K127 HydrophobicContact CG-CG 4.45Å; E125-K127 WeakPolarHBondContact OE1-CE 3.28Å; E125-K127 IonicContact OE1-NZ 3.36Å; E125-K127 PolarHBondContact OE1-NZ 2.83Å; E125-K127 WeakPolarHBondContact OE2-CE 3.28Å; E125-K127 IonicContact OE2-NZ 3.36Å; E125-K127 PolarHBondContact OE2-NZ 2.04Å |
| 126 | L | 47.9 | Very low | 54.6 | Low | 24 Ų | 24 | 90.3 Ų | 90.3 | 13% | 0.126 | 48% | 0.475 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -136 | 146 | 173.4 | -166.1 | 101.2 | 0 | 0 | 0 | 110.3 | I114 R115 W128 Q253 T254 | I114-L126 HydrophobicContact CG2-CD1 3.75Å; I114-L126 HydrophobicContact CG2-CD2 3.6Å; I114-L126 HydrophobicContact CG2-CG 3.65Å; R115-L126 CarbonylContact O-C 3.53Å; R115-L126 VanDerWaalsContact O-CA 3.28Å; R115-L126 WeakPolarHBondContact O-CA 2.96Å; L126-W128 HydrophobicContact CD2-CE3 3.68Å; L126-W128 HydrophobicContact CD2-CZ3 3.72Å; L126-Q253 HydrophobicContact CB-CG 4.44Å; L126-Q253 HydrophobicContact CD1-CB 3.75Å; L126-Q253 HydrophobicContact CD1-CG 4.49Å; L126-Q253 VanDerWaalsContact CD2-CA 3.49Å; L126-Q253 HydrophobicContact CD2-CB 3.69Å; L126-Q253 HydrophobicContact CD2-CG 3.78Å; L126-Q253 HydrophobicContact CG-CB 4.19Å; L126-Q253 HydrophobicContact CG-CG 4.45Å; L126-T254 VanDerWaalsContact CD1-O 3.26Å; L126-T254 WeakPolarHBondContact CD1-O 3.46Å |
| 127 | K | 50.9 | Low | 54.7 | Low | 105 Ų | 105 | 91.4 Ų | 91.4 | 46% | 0.457 | 48% | 0.481 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -142.7 | 155.9 | -179.5 | -48.1 | -170.3 | -174.1 | -160.2 | 0 | 109.5 | I114 R115 E125 | I114-K127 CarbonylContact C-O 3.48Å; I114-K127 WeakPolarHBondContact CA-O 3.49Å; I114-K127 VanDerWaalsContact CG2-O 3.24Å; I114-K127 WeakPolarHBondContact CG2-O 3.42Å; R115-K127 PolarHBondContact N-O 3.11Å; R115-K127 PolarHBondContact O-N 2.82Å; E125-K127 HydrophobicContact CG-CG 4.45Å; E125-K127 WeakPolarHBondContact OE1-CE 3.28Å; E125-K127 IonicContact OE1-NZ 3.36Å; E125-K127 PolarHBondContact OE1-NZ 2.83Å; E125-K127 WeakPolarHBondContact OE2-CE 3.28Å; E125-K127 IonicContact OE2-NZ 3.36Å; E125-K127 PolarHBondContact OE2-NZ 2.04Å |
| 128 | W | 58.9 | Low | 54.6 | Low | 90 Ų | 90 | 89.3 Ų | 89.3 | 34% | 0.341 | 49% | 0.487 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -153.8 | 164.5 | 172.5 | 57.9 | 95.3 | 0 | 0 | 0 | 112 | I114 L126 | I114-W128 HydrophobicContact CB-CB 3.89Å; I114-W128 HydrophobicContact CG1-CB 3.49Å; I114-W128 VanDerWaalsContact CG1-CB 3.49Å; I114-W128 HydrophobicContact CG1-CG 4.31Å; I114-W128 HydrophobicContact CG2-CB 4.03Å; L126-W128 HydrophobicContact CD2-CE3 3.68Å; L126-W128 HydrophobicContact CD2-CZ3 3.72Å |
| 129 | D | 57.8 | Low | 54.2 | Low | 58 Ų | 58 | 86.9 Ų | 86.9 | 31% | 0.31 | 47% | 0.471 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -102.6 | 155.3 | 175.1 | -54.9 | 6.3 | 0 | 0 | 0 | 108.4 | E112 N113 R115 | E112-D129 HydrophobicContact CG-CB 4.25Å; E112-D129 PolarHBondContact N-O 3.43Å; E112-D129 PolarHBondContact O-N 2.86Å; N113-D129 HydrophobicContact CB-CB 3.88Å; N113-D129 VanDerWaalsContact CB-CG 3.44Å; N113-D129 VanDerWaalsContact CB-OD2 3.24Å; N113-D129 WeakPolarHBondContact CB-OD2 3.48Å; N113-D129 PolarHBondContact ND2-OD2 2.77Å; R115-D129 IonicContact CZ-OD1 3.67Å; R115-D129 IonicContact NH2-OD1 2.6Å; R115-D129 PolarHBondContact NH2-OD1 2.87Å; R115-D129 IonicContact NH2-OD2 2.66Å; R115-D129 PolarHBondContact NH2-OD2 2.88Å |
| 130 | M | 62.4 | Low | 53 | Low | 99 Ų | 99 | 83.6 Ų | 83.6 | 49% | 0.488 | 45% | 0.45 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -113.6 | 127.3 | 174.7 | -64.3 | -66.9 | -71.1 | 0 | 0 | 108.5 | M110 F111 N132 | M110-M130 HydrophobicContact CB-CE 3.66Å; M110-M130 CarbonylContact O-C 3.23Å; M110-M130 WeakPolarHBondContact O-CA 3.06Å; M110-M130 HydrophobicContact SD-CE 4.2Å; F111-M130 HydrophobicContact CB-SD 4.4Å; M130-N132 PolarHBondContact O-N 2.83Å |
| 131 | K | 64.6 | Low | 52.6 | Low | 74 Ų | 74 | 83.1 Ų | 83.1 | 32% | 0.322 | 45% | 0.446 | S | S | . | . | trans | -61 | 132.6 | 166.9 | -68.5 | -174.6 | -170.5 | 162.8 | 0 | 109.6 | Q109 M110 E112 N133 | Q109-K131 WeakPolarHBondContact O-CD 3.08Å; Q109-K131 PolarHBondContact O-NZ 3.12Å; M110-K131 PolarHBondContact O-N 3.2Å; E112-K131 HydrophobicContact CG-CG 3.93Å; E112-K131 WeakPolarHBondContact OE2-CE 3.47Å; E112-K131 VanDerWaalsContact OE2-CG 3.29Å; E112-K131 WeakPolarHBondContact OE2-CG 3.37Å; K131-N133 PolarHBondContact O-N 3.02Å; K131-N133 PolarHBondContact O-ND2 3.09Å | ||
| 132 | N | 65.1 | Low | 52.3 | Low | 172 Ų | 172 | 76.8 Ų | 76.8 | 92% | 0.92 | 40% | 0.404 | S | S | * | . | trans | -57.6 | 126.7 | 163.3 | -70.7 | -15.8 | 0 | 0 | 0 | 109.2 | M130 | M130-N132 PolarHBondContact O-N 2.83Š| ||
| 133 | N | 62.1 | Low | 52.1 | Low | 61 Ų | 61 | 71.2 Ų | 71.2 | 33% | 0.326 | 37% | 0.37 | S | S | . | . | trans | -153.5 | 167.5 | 176.9 | 69.8 | 87 | 0 | 0 | 0 | 109 | M110 K131 C135 | M110-N133 WeakPolarHBondContact CE-OD1 2.94Å; M110-N133 WeakPolarHBondContact CG-ND2 3.16Å; M110-N133 PolarHBondContact SD-ND2 3.48Å; K131-N133 PolarHBondContact O-N 3.02Å; K131-N133 PolarHBondContact O-ND2 3.09Å; N133-C135 VanDerWaalsContact OD1-CB 3.26Å; N133-C135 WeakPolarHBondContact OD1-CB 3.32Å; N133-C135 PolarHBondContact OD1-N 2.8Å; N133-C135 VanDerWaalsContact OD1-N 3.11Å | ||
| 134 | N | 63.6 | Low | 52.2 | Low | 102 Ų | 102 | 71.2 Ų | 71.2 | 55% | 0.545 | 36% | 0.364 | S | S | . | . | trans | -103 | 16.9 | -173.2 | 61.9 | -19.1 | 0 | 0 | 0 | 114.2 | C81 N136 | C81-N134 WeakPolarHBondContact CB-OD1 2.85Å; C81-N134 PolarHBondContact N-OD1 3.46Å; N134-N136 PolarHBondContact O-N 3.05Å; N134-N136 VanDerWaalsContact O-N 3.1Å | ||
| 135 | C | 61.5 | Low | 52.1 | Low | 19 Ų | 19 | 74.2 Ų | 74.2 | 13% | 0.128 | 37% | 0.367 | C | S | . | . | trans | -72 | 104.3 | 177.9 | -78.8 | 0 | 0 | 0 | 0 | 110.7 | C81 M110 N133 K137 | C81-C135 HydrophobicContact CB-CB 3.91Å; C81-C135 WeakPolarHBondContact CB-SG 3.36Å; C81-C135 WeakPolarHBondContact SG-CA 3.47Å; C81-C135 WeakPolarHBondContact SG-CB 3.25Å; C81-C135 PolarHBondContact SG-N 3.18Å; C81-C135 CovalentContact SG-SG 2.02Å; C81-C135 PolarHBondContact SG-SG 2.81Å; M110-C135 HydrophobicContact CE-CB 3.3Å; M110-C135 WeakPolarHBondContact CE-SG 3.19Å; N133-C135 VanDerWaalsContact OD1-CB 3.26Å; N133-C135 WeakPolarHBondContact OD1-CB 3.32Å; N133-C135 PolarHBondContact OD1-N 2.8Å; N133-C135 VanDerWaalsContact OD1-N 3.11Å; C135-K137 HydrophobicContact CB-CB 4.4Å; C135-K137 PolarHBondContact O-N 2.81Å | ||
| 136 | N | 56.4 | Low | 51.7 | Low | 169 Ų | 169 | 73.2 Ų | 73.2 | 90% | 0.904 | 36% | 0.363 | S | S | * | . | trans | -73.6 | 48.4 | 164.9 | -71.1 | -22.5 | 0 | 0 | 0 | 111.6 | N134 | N134-N136 PolarHBondContact O-N 3.05Å; N134-N136 VanDerWaalsContact O-N 3.1Å | ||
| 137 | K | 52.3 | Low | 51.4 | Low | 102 Ų | 102 | 78.3 Ų | 78.3 | 44% | 0.443 | 38% | 0.381 | S | S | . | . | S | Bend | trans | -125.9 | 135 | -178.1 | -60.3 | -78.3 | -179.9 | 167 | 0 | 108.6 | D105 I107 C135 L139 | D105-K137 VanDerWaalsContact CG-NZ 3.25Å; D105-K137 IonicContact OD1-NZ 3.32Å; D105-K137 IonicContact OD2-NZ 2.67Å; D105-K137 PolarHBondContact OD2-NZ 2.76Å; I107-K137 HydrophobicContact CD1-CB 4.27Å; I107-K137 HydrophobicContact CD1-CG 4.34Å; C135-K137 HydrophobicContact CB-CB 4.4Å; C135-K137 PolarHBondContact O-N 2.81Å; K137-L139 PolarHBondContact O-N 2.9Å |
| 138 | T | 46 | Very low | 50.9 | Low | 124 Ų | 124 | 84 Ų | 84 | 76% | 0.761 | 41% | 0.406 | S | S | * | . | trans | -75.8 | 121.5 | 175.9 | -58.2 | 0 | 0 | 0 | 0 | 109.3 | ||||
| 139 | L | 44.6 | Very low | 50 | Low | 45 Ų | 45 | 84.6 Ų | 84.6 | 24% | 0.236 | 42% | 0.419 | C | S | . | . | trans | -101.5 | 146.2 | 178.4 | -84.1 | -152.8 | 0 | 0 | 0 | 114.1 | I107 M110 K137 L247 | I107-L139 HydrophobicContact CD1-CD2 4Å; I107-L139 HydrophobicContact CG2-CD1 4.34Å; I107-L139 HydrophobicContact CG2-CD2 4.39Å; M110-L139 HydrophobicContact CB-CD1 4.28Å; M110-L139 HydrophobicContact CE-CD1 3.61Å; M110-L139 HydrophobicContact CE-CD2 4.48Å; M110-L139 HydrophobicContact CE-CG 3.72Å; M110-L139 HydrophobicContact CG-CD1 3.78Å; M110-L139 HydrophobicContact SD-CD1 3.39Å; M110-L139 WeakPolarHBondContact SD-CD1 3.18Å; M110-L139 HydrophobicContact SD-CG 3.88Å; K137-L139 PolarHBondContact O-N 2.9Å; L139-L247 HydrophobicContact CD2-CD2 4.42Å | ||
| 140 | N | 43.5 | Very low | 49 | Very low | 23 Ų | 23 | 83.7 Ų | 83.7 | 12% | 0.123 | 42% | 0.424 | C | S | . | . | trans | -150.2 | 70.8 | -177.2 | -61.8 | -51.2 | 0 | 0 | 0 | 110.8 | D249 Q250 | N140-D249 HydrophobicContact CB-CB 3.62Å; N140-D249 VanDerWaalsContact CB-OD1 3.23Å; N140-D249 WeakPolarHBondContact CB-OD1 3.43Å; N140-D249 PolarHBondContact ND2-OD1 3.21Å; N140-D249 VanDerWaalsContact O-CA 3.3Å; N140-D249 WeakPolarHBondContact O-CA 3.49Å; N140-Q250 HydrophobicContact CB-CG 3.81Å; N140-Q250 PolarHBondContact O-N 2.82Å; N140-Q250 VanDerWaalsContact O-N 3.13Å; N140-Q250 WeakPolarHBondContact OD1-CG 3.13Å | ||
| 141 | T | 41.6 | Very low | 47.7 | Very low | 29 Ų | 29 | 82.8 Ų | 82.8 | 18% | 0.178 | 42% | 0.421 | C | S | . | . | trans | -53.6 | 169.6 | 168.3 | -46.2 | 0 | 0 | 0 | 0 | 110.5 | F111 Q250 P251 | F111-T141 HydrophobicContact CE1-CG2 4.49Å; T141-Q250 CarbonylContact O-C 3.56Å; T141-Q250 WeakPolarHBondContact O-CA 3.31Å; T141-Q250 PolarHBondContact O-N 2.9Å; T141-P251 VanDerWaalsContact C-CA 3.46Å; T141-P251 WeakPolarHBondContact O-CA 3.13Å; T141-P251 WeakPolarHBondContact O-CB 3.37Å; T141-P251 VanDerWaalsContact O-N 3.14Å | ||
| 142 | I | 40.7 | Very low | 46.5 | Very low | 8 Ų | 8 | 81.7 Ų | 81.7 | 4% | 0.041 | 42% | 0.418 | C | S | . | . | B | Isolated β-bridge | trans | -119.6 | 141.8 | -174.7 | -140.4 | 174.2 | 0 | 0 | 0 | 117.6 | F144 M154 H245 V248 Q250 L252 | I142-F144 HydrophobicContact CD1-CE2 4.13Å; I142-F144 HydrophobicContact CD1-CZ 4.05Å; I142-F144 HydrophobicContact CG2-CD2 3.73Å; I142-F144 HydrophobicContact CG2-CE2 3.32Å; I142-F144 HydrophobicContact CG2-CZ 4.25Å; I142-M154 HydrophobicContact CD1-CE 3.66Å; I142-M154 HydrophobicContact CG1-CE 4.32Å; I142-H245 HydrophobicContact CG2-CB 4.03Å; I142-V248 WeakPolarHBondContact CB-O 3.38Å; I142-V248 HydrophobicContact CD1-CB 4Å; I142-V248 WeakPolarHBondContact CG1-O 3.13Å; I142-Q250 CarbonylContact C-O 3.07Å; I142-Q250 WeakPolarHBondContact CA-O 3.22Å; I142-Q250 WeakPolarHBondContact CG1-O 3.41Å; I142-L252 VanDerWaalsContact O-CA 3.26Å; I142-L252 WeakPolarHBondContact O-CA 3.4Å; I142-L252 WeakPolarHBondContact O-CB 2.9Å; I142-L252 VanDerWaalsContact O-CD1 3.28Å; I142-L252 WeakPolarHBondContact O-CD1 3.49Å; I142-L252 WeakPolarHBondContact O-CG 3.36Å; I142-L252 PolarHBondContact O-N 2.94Å; I142-L252 VanDerWaalsContact O-N 3.15Å |
| 143 | I | 41.9 | Very low | 45.2 | Very low | 2 Ų | 2 | 75.6 Ų | 75.6 | 1% | 0.01 | 38% | 0.384 | C | S | . | . | trans | -84.4 | 136.1 | 165.6 | -51.2 | -168.1 | 0 | 0 | 0 | 113.5 | M154 L155 L156 Q250 P251 Q253 | I143-M154 WeakPolarHBondContact O-CG 3.4Å; I143-L155 HydrophobicContact CB-CB 4.19Å; I143-L155 HydrophobicContact CD1-CB 4Å; I143-L155 HydrophobicContact CG2-CB 3.64Å; I143-L155 HydrophobicContact CG2-CD1 3.99Å; I143-L155 HydrophobicContact CG2-CG 3.85Å; I143-L156 HydrophobicContact CD1-CB 3.23Å; I143-L156 HydrophobicContact CD1-CD2 4.06Å; I143-L156 HydrophobicContact CD1-CG 4.3Å; I143-L156 HydrophobicContact CG1-CB 3.86Å; I143-Q250 PolarHBondContact N-O 2.8Å; I143-P251 WeakPolarHBondContact CD1-O 3.26Å; I143-P251 WeakPolarHBondContact CG1-O 3.44Å; I143-Q253 HydrophobicContact CD1-CG 3.88Å; I143-Q253 HydrophobicContact CG1-CG 4.4Å | ||
| 144 | F | 42.1 | Very low | 44.2 | Very low | 48 Ų | 48 | 76.8 Ų | 76.8 | 21% | 0.211 | 39% | 0.389 | C | S | . | . | trans | -131.7 | 158.8 | 142.5 | -58.4 | -84.4 | 0 | 0 | 0 | 113.3 | I142 L152 E153 M154 H245 | I142-F144 HydrophobicContact CD1-CE2 4.13Å; I142-F144 HydrophobicContact CD1-CZ 4.05Å; I142-F144 HydrophobicContact CG2-CD2 3.73Å; I142-F144 HydrophobicContact CG2-CE2 3.32Å; I142-F144 HydrophobicContact CG2-CZ 4.25Å; F144-L152 HydrophobicContact CB-CB 4.24Å; F144-L152 HydrophobicContact CB-CD1 4.25Å; F144-L152 HydrophobicContact CB-CD2 3.88Å; F144-L152 HydrophobicContact CB-CG 4.36Å; F144-L152 HydrophobicContact CD1-CB 4.03Å; F144-L152 HydrophobicContact CD1-CD1 4.39Å; F144-L152 HydrophobicContact CG-CB 4.33Å; F144-L152 HydrophobicContact CG-CD1 4.14Å; F144-E153 CarbonylContact C-O 3.49Å; F144-E153 WeakPolarHBondContact CA-O 3.21Å; F144-M154 HydrophobicContact CD1-CB 4.09Å; F144-M154 HydrophobicContact CE1-CB 4.09Å; F144-M154 HydrophobicContact CE1-CE 3.8Å; F144-M154 HydrophobicContact CZ-CE 3.9Å; F144-H245 HydrophobicContact CD2-CB 3.76Å; F144-H245 AromaticContact CD2-CG 3.82Å; F144-H245 AromaticContact CD2-ND1 3.22Å; F144-H245 WeakPolarHBondContact CD2-ND1 3.27Å; F144-H245 HydrophobicContact CE2-CB 3.66Å; F144-H245 AromaticContact CE2-CG 3.74Å; F144-H245 AromaticContact CE2-ND1 3.04Å; F144-H245 WeakPolarHBondContact CE2-ND1 3.02Å; F144-H245 AromaticContact CZ-ND1 3.81Å | ||
| 145 | R | 41.3 | Very low | 42.9 | Very low | 138 Ų | 138 | 75.9 Ų | 75.9 | 52% | 0.521 | 38% | 0.383 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -119.4 | 138.6 | 167.2 | 179.1 | -170.5 | -171 | -168.7 | 15.1 | 108.8 | L152 E153 L155 | R145-L152 CarbonylContact O-C 3.47Å; R145-L152 WeakPolarHBondContact O-CA 3.3Å; R145-E153 HydrophobicContact CB-CB 4.44Å; R145-E153 PolarHBondContact N-O 2.93Å; R145-E153 IonicContact NH1-OE2 3.23Å; R145-E153 PolarHBondContact NH1-OE2 3.25Å; R145-E153 PolarHBondContact O-N 3.03Å; R145-L155 HydrophobicContact CB-CD1 3.78Å; R145-L155 HydrophobicContact CB-CD2 3.97Å; R145-L155 HydrophobicContact CB-CG 3.8Å; R145-L155 HydrophobicContact CG-CD1 4.44Å |
| 146 | L | 40.8 | Very low | 41.6 | Very low | 46 Ų | 46 | 77.7 Ų | 77.7 | 24% | 0.241 | 39% | 0.392 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -83.2 | 128.3 | 168.7 | -167.3 | 90.7 | 0 | 0 | 0 | 111.3 | L152 V241 I242 | L146-L152 HydrophobicContact CB-CD2 4.37Å; L146-L152 HydrophobicContact CD1-CD2 3.97Å; L146-V241 WeakPolarHBondContact CD1-O 3.39Å; L146-V241 WeakPolarHBondContact CD2-O 3.25Å; L146-I242 HydrophobicContact CD2-CG1 4.15Å |
| 147 | R | 41.8 | Very low | 40.7 | Very low | 131 Ų | 131 | 74.7 Ų | 74.7 | 49% | 0.494 | 38% | 0.375 | S | S | . | . | trans | -84.4 | 156.1 | 166.8 | -70.3 | -173.1 | 164.3 | -162.1 | 2.1 | 111.4 | T149 G150 N151 E153 | R147-T149 PolarHBondContact O-N 3.09Å; R147-G150 PolarHBondContact O-N 3.27Å; R147-N151 PolarHBondContact N-O 3.43Å; R147-E153 HydrophobicContact CG-CB 4.18Å; R147-E153 WeakPolarHBondContact CG-OE2 3.37Å; R147-E153 IonicContact CZ-OE1 3.57Å; R147-E153 IonicContact CZ-OE2 2.72Å; R147-E153 IonicContact NE-OE1 2.85Å; R147-E153 PolarHBondContact NE-OE1 3.06Å; R147-E153 IonicContact NE-OE2 3.71Å; R147-E153 PolarHBondContact NE-OE2 3.12Å; R147-E153 IonicContact NH2-OE1 2.65Å; R147-E153 PolarHBondContact NH2-OE1 2.97Å; R147-E153 IonicContact NH2-OE2 2.87Å | ||
| 148 | K | 39.9 | Very low | 39.6 | Very low | 224 Ų | 224 | 74.7 Ų | 74.7 | 97% | 0.974 | 38% | 0.377 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -55.6 | -16.1 | 176.4 | -68.2 | -178.2 | 178.9 | 176.9 | 0 | 114.6 | G150 | K148-G150 VanDerWaalsContact C-N 3.34Š|
| 149 | T | 40.1 | Very low | 38.9 | Very low | 103 Ų | 103 | 78.1 Ų | 78.1 | 63% | 0.632 | 38% | 0.376 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -81.3 | -7.3 | 175.5 | 56.5 | 0 | 0 | 0 | 0 | 114.3 | R147 N151 | R147-T149 PolarHBondContact O-N 3.09Å; T149-N151 VanDerWaalsContact C-N 3.31Å; T149-N151 PolarHBondContact OG1-N 2.65Å; T149-N151 PolarHBondContact OG1-ND2 2.85Å |
| 150 | G | 35.9 | Very low | 37.9 | Very low | 39 Ų | 39 | 80.5 Ų | 80.5 | 40% | 0.402 | 40% | 0.402 | S | S | . | . | S | Bend | trans | 86.2 | -3.4 | -170.5 | 0 | 0 | 0 | 0 | 0 | 114.3 | R147 K148 | R147-G150 PolarHBondContact O-N 3.27Å; K148-G150 VanDerWaalsContact C-N 3.34Å |
| 151 | N | 36.4 | Very low | 37 | Very low | 79 Ų | 79 | 83.4 Ų | 83.4 | 42% | 0.422 | 42% | 0.424 | S | S | . | . | trans | -77.5 | 146.5 | 175 | -61 | -10 | 0 | 0 | 0 | 110.8 | R147 T149 | R147-N151 PolarHBondContact N-O 3.43Å; T149-N151 VanDerWaalsContact C-N 3.31Å; T149-N151 PolarHBondContact OG1-N 2.65Å; T149-N151 PolarHBondContact OG1-ND2 2.85Å | ||
| 152 | L | 38.5 | Very low | 36 | Very low | 51 Ų | 51 | 87.3 Ų | 87.3 | 27% | 0.267 | 45% | 0.452 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -85.4 | 149.9 | 164.2 | -70.1 | 176.2 | 0 | 0 | 0 | 111.8 | F144 R145 L146 I243 H245 | F144-L152 HydrophobicContact CB-CB 4.24Å; F144-L152 HydrophobicContact CB-CD1 4.25Å; F144-L152 HydrophobicContact CB-CD2 3.88Å; F144-L152 HydrophobicContact CB-CG 4.36Å; F144-L152 HydrophobicContact CD1-CB 4.03Å; F144-L152 HydrophobicContact CD1-CD1 4.39Å; F144-L152 HydrophobicContact CG-CB 4.33Å; F144-L152 HydrophobicContact CG-CD1 4.14Å; R145-L152 CarbonylContact O-C 3.47Å; R145-L152 WeakPolarHBondContact O-CA 3.3Å; L146-L152 HydrophobicContact CB-CD2 4.37Å; L146-L152 HydrophobicContact CD1-CD2 3.97Å; L152-I243 HydrophobicContact CD1-CB 4.01Å; L152-I243 HydrophobicContact CD1-CD1 4.39Å; L152-I243 HydrophobicContact CD1-CG2 4.06Å; L152-I243 HydrophobicContact CD2-CB 4.1Å; L152-I243 HydrophobicContact CG-CB 4.33Å; L152-I243 HydrophobicContact CG-CD1 4.44Å; L152-H245 WeakPolarHBondContact CD1-CE1 3.42Å |
| 153 | E | 37.9 | Very low | 35.1 | Very low | 44 Ų | 44 | 93 Ų | 93 | 21% | 0.206 | 49% | 0.488 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133.5 | 116.8 | 179.7 | 167.8 | 176.5 | -143.4 | 0 | 0 | 107.6 | F144 R145 R147 L155 | F144-E153 CarbonylContact C-O 3.49Å; F144-E153 WeakPolarHBondContact CA-O 3.21Å; R145-E153 HydrophobicContact CB-CB 4.44Å; R145-E153 PolarHBondContact N-O 2.93Å; R145-E153 IonicContact NH1-OE2 3.23Å; R145-E153 PolarHBondContact NH1-OE2 3.25Å; R145-E153 PolarHBondContact O-N 3.03Å; R147-E153 HydrophobicContact CG-CB 4.18Å; R147-E153 WeakPolarHBondContact CG-OE2 3.37Å; R147-E153 IonicContact CZ-OE1 3.57Å; R147-E153 IonicContact CZ-OE2 2.72Å; R147-E153 IonicContact NE-OE1 2.85Å; R147-E153 PolarHBondContact NE-OE1 3.06Å; R147-E153 IonicContact NE-OE2 3.71Å; R147-E153 PolarHBondContact NE-OE2 3.12Å; R147-E153 IonicContact NH2-OE1 2.65Å; R147-E153 PolarHBondContact NH2-OE1 2.97Å; R147-E153 IonicContact NH2-OE2 2.87Å; E153-L155 HydrophobicContact CG-CD2 3.97Å |
| 154 | M | 40.8 | Very low | 34 | Very low | 86 Ų | 86 | 104.1 Ų | 104.1 | 42% | 0.424 | 53% | 0.53 | S | S | . | . | trans | -71.7 | 136.1 | 174.2 | -174.8 | 179.2 | -74.6 | 0 | 0 | 109.1 | I142 I143 F144 L157 | I142-M154 HydrophobicContact CD1-CE 3.66Å; I142-M154 HydrophobicContact CG1-CE 4.32Å; I143-M154 WeakPolarHBondContact O-CG 3.4Å; F144-M154 HydrophobicContact CD1-CB 4.09Å; F144-M154 HydrophobicContact CE1-CB 4.09Å; F144-M154 HydrophobicContact CE1-CE 3.8Å; F144-M154 HydrophobicContact CZ-CE 3.9Å; M154-L157 HydrophobicContact SD-CD1 3.74Å | ||
| 155 | L | 36.1 | Very low | 33 | Very low | 83 Ų | 83 | 110.4 Ų | 110.4 | 44% | 0.435 | 56% | 0.562 | S | S | . | * | trans | -111.6 | -28.3 | -173.9 | -61.8 | -176.9 | 0 | 0 | 0 | 116.1 | I143 R145 E153 | I143-L155 HydrophobicContact CB-CB 4.19Å; I143-L155 HydrophobicContact CD1-CB 4Å; I143-L155 HydrophobicContact CG2-CB 3.64Å; I143-L155 HydrophobicContact CG2-CD1 3.99Å; I143-L155 HydrophobicContact CG2-CG 3.85Å; R145-L155 HydrophobicContact CB-CD1 3.78Å; R145-L155 HydrophobicContact CB-CD2 3.97Å; R145-L155 HydrophobicContact CB-CG 3.8Å; R145-L155 HydrophobicContact CG-CD1 4.44Å; E153-L155 HydrophobicContact CG-CD2 3.97Å | ||
| 156 | L | 35.2 | Very low | 32.1 | Very low | 58 Ų | 58 | 108.6 Ų | 108.6 | 30% | 0.304 | 58% | 0.576 | S | S | . | * | trans | -147.1 | 145.9 | -175.5 | -171.6 | 63.7 | 0 | 0 | 0 | 109.1 | I143 E158 | I143-L156 HydrophobicContact CD1-CB 3.23Å; I143-L156 HydrophobicContact CD1-CD2 4.06Å; I143-L156 HydrophobicContact CD1-CG 4.3Å; I143-L156 HydrophobicContact CG1-CB 3.86Å; L156-E158 HydrophobicContact CD1-CB 4.45Å; L156-E158 HydrophobicContact CD1-CG 3.92Å; L156-E158 HydrophobicContact CD2-CB 4.11Å; L156-E158 HydrophobicContact CD2-CG 4.1Å; L156-E158 HydrophobicContact CG-CB 4.03Å; L156-E158 HydrophobicContact CG-CG 4.02Å | ||
| 157 | L | 37.5 | Very low | 31.3 | Very low | 105 Ų | 105 | 114.6 Ų | 114.6 | 55% | 0.55 | 61% | 0.607 | S | S | . | * | trans | -135 | 61.3 | 174.5 | -149.6 | 83.4 | 0 | 0 | 0 | 108.8 | M154 D249 Q250 | M154-L157 HydrophobicContact SD-CD1 3.74Å; L157-D249 WeakPolarHBondContact CD1-O 3.34Å; L157-Q250 HydrophobicContact CB-CB 4.36Å; L157-Q250 HydrophobicContact CD1-CB 4.04Å; L157-Q250 HydrophobicContact CG-CB 3.93Å; L157-Q250 HydrophobicContact CG-CG 4.49Å; L157-Q250 PolarHBondContact O-NE2 3.14Å | ||
| 158 | E | 30.3 | Very low | 30.4 | Very low | 103 Ų | 103 | 112.5 Ų | 112.5 | 48% | 0.481 | 61% | 0.612 | S | S | . | * | trans | -82.6 | 119.1 | -179.8 | -102.7 | 178.8 | -170.7 | 0 | 0 | 113.9 | L156 Q250 | L156-E158 HydrophobicContact CD1-CB 4.45Å; L156-E158 HydrophobicContact CD1-CG 3.92Å; L156-E158 HydrophobicContact CD2-CB 4.11Å; L156-E158 HydrophobicContact CD2-CG 4.1Å; L156-E158 HydrophobicContact CG-CB 4.03Å; L156-E158 HydrophobicContact CG-CG 4.02Å; E158-Q250 WeakPolarHBondContact O-CB 3.44Å; E158-Q250 WeakPolarHBondContact O-CG 3.38Å | ||
| 159 | R | 29.5 | Very low | 29.7 | Very low | 195 Ų | 195 | 111.6 Ų | 111.6 | 74% | 0.736 | 61% | 0.608 | S | S | * | * | trans | -76.7 | 131.9 | 162.5 | -78.8 | -178.4 | 170.2 | 174.8 | -5.4 | 109.1 | S161 Q250 | R159-S161 VanDerWaalsContact C-N 3.27Å; R159-S161 PolarHBondContact O-N 3.12Å; R159-Q250 VanDerWaalsContact N-NE2 3.19Å | ||
| 160 | A | 25.1 | Very low | 28.9 | Very low | 96 Ų | 96 | 114.8 Ų | 114.8 | 79% | 0.793 | 62% | 0.616 | S | S | * | * | S | Bend | trans | -77 | 68.7 | 177 | 0 | 0 | 0 | 0 | 0 | 112.8 | ||
| 161 | S | 24.2 | Very low | 28.3 | Very low | 84 Ų | 84 | 119.7 Ų | 119.7 | 59% | 0.587 | 63% | 0.633 | S | S | * | * | S | Bend | trans | -147.2 | 74 | 175.4 | 66.5 | 0 | 0 | 0 | 0 | 112.9 | R159 | R159-S161 VanDerWaalsContact C-N 3.27Å; R159-S161 PolarHBondContact O-N 3.12Å |
| 162 | S | 21.2 | Very low | 27.7 | Very low | 110 Ų | 110 | 125.9 Ų | 125.9 | 77% | 0.769 | 66% | 0.656 | S | S | * | * | S | Bend | trans | 61.9 | 152.6 | 169 | 65.2 | 0 | 0 | 0 | 0 | 119.8 | ||
| 163 | T | 21 | Very low | 26.9 | Very low | 127 Ų | 127 | 127.3 Ų | 127.3 | 78% | 0.779 | 67% | 0.67 | S | S | * | * | trans | 60.2 | 98.3 | 163.7 | 37.6 | 0 | 0 | 0 | 0 | 119.5 | ||||
| 164 | R | 19.4 | Very low | 26.1 | Very low | 237 Ų | 237 | 132.1 Ų | 132.1 | 89% | 0.894 | 69% | 0.693 | S | S | * | * | trans | 17.3 | 116.8 | 140.6 | -61.9 | 175.9 | 176.3 | 173.6 | -1.9 | 118 | ||||
| 165 | M | 20.9 | Very low | 25.3 | Very low | 180 Ų | 180 | 137.2 Ų | 137.2 | 89% | 0.887 | 71% | 0.713 | S | S | * | * | trans | -164.2 | 149.5 | 132.4 | -116.6 | 167.5 | -71.4 | 0 | 0 | 113.1 | ||||
| 166 | A | 20.8 | Very low | 24.6 | Very low | 99 Ų | 99 | 138.8 Ų | 138.8 | 82% | 0.818 | 72% | 0.72 | S | S | * | * | trans | -95 | 145.7 | 171.6 | 0 | 0 | 0 | 0 | 0 | 110.5 | ||||
| 167 | I | 25.2 | Very low | 24.1 | Very low | 172 Ų | 172 | 142.9 Ų | 142.9 | 88% | 0.882 | 74% | 0.742 | S | S | * | * | trans | -105.7 | 135.3 | 176.3 | -60.2 | 179.2 | 0 | 0 | 0 | 109.2 | ||||
| 168 | S | 23.5 | Very low | 23.4 | Very low | 88 Ų | 88 | 142.8 Ų | 142.8 | 62% | 0.615 | 75% | 0.75 | S | S | * | * | trans | -83.5 | 168.6 | -169.3 | 71.1 | 0 | 0 | 0 | 0 | 114.1 | E170 | S168-E170 VanDerWaalsContact C-N 3.32Å; S168-E170 PolarHBondContact O-N 3.15Å | ||
| 169 | K | 24.9 | Very low | 23.1 | Very low | 205 Ų | 205 | 141.9 Ų | 141.9 | 89% | 0.891 | 76% | 0.76 | S | S | * | * | S | Bend | trans | -76.7 | -2.2 | -169.9 | -85.7 | -179.4 | 174.3 | 173.6 | 0 | 116.3 | ||
| 170 | E | 22.3 | Very low | 22.9 | Very low | 169 Ų | 169 | 140.9 Ų | 140.9 | 79% | 0.79 | 76% | 0.757 | S | S | * | * | trans | -110 | -21.1 | -153.3 | -61.6 | -173 | 140.2 | 0 | 0 | 115.7 | S168 K172 | S168-E170 VanDerWaalsContact C-N 3.32Å; S168-E170 PolarHBondContact O-N 3.15Å; E170-K172 PolarHBondContact O-N 2.81Å | ||
| 171 | N | 24.2 | Very low | 23.1 | Very low | 142 Ų | 142 | 139 Ų | 139 | 76% | 0.759 | 73% | 0.734 | S | S | * | * | trans | -88.5 | 113.7 | -177.7 | -82.2 | -24.3 | 0 | 0 | 0 | 113.2 | S173 | N171-S173 PolarHBondContact O-N 2.87Š| ||
| 172 | K | 22.4 | Very low | 23.4 | Very low | 210 Ų | 210 | 139 Ų | 139 | 91% | 0.913 | 73% | 0.732 | S | S | * | * | trans | -67.9 | 112.8 | 159.6 | -61.6 | 169.7 | -174.6 | 167.8 | 0 | 107.8 | E170 | E170-K172 PolarHBondContact O-N 2.81Š| ||
| 173 | S | 22.9 | Very low | 23.9 | Very low | 81 Ų | 81 | 142 Ų | 142 | 57% | 0.566 | 73% | 0.734 | S | S | * | * | trans | -144.5 | 126 | 176.1 | -57.9 | 0 | 0 | 0 | 0 | 110.6 | N171 | N171-S173 PolarHBondContact O-N 2.87Š| ||
| 174 | E | 20.3 | Very low | 24.5 | Very low | 144 Ų | 144 | 139.7 Ų | 139.7 | 67% | 0.673 | 72% | 0.717 | S | S | * | * | trans | -84.5 | 147.9 | 172 | -59.6 | -177.3 | 143.9 | 0 | 0 | 109.8 | H223 | E174-H223 IonicContact OE2-CE1 2.66Å; E174-H223 PolarHBondContact OE2-CE1 3.05Å; E174-H223 IonicContact OE2-CG 3.39Å; E174-H223 IonicContact OE2-ND1 3.49Å; E174-H223 PolarHBondContact OE2-ND1 2.84Å | ||
| 175 | F | 24.9 | Very low | 25.2 | Very low | 194 Ų | 194 | 132.4 Ų | 132.4 | 85% | 0.851 | 70% | 0.7 | S | S | * | * | trans | -128 | 136.6 | 173.6 | -77.4 | -84.7 | 0 | 0 | 0 | 111.1 | ||||
| 176 | I | 20.8 | Very low | 26.1 | Very low | 115 Ų | 115 | 129.7 Ų | 129.7 | 59% | 0.59 | 69% | 0.685 | S | S | * | * | trans | -104.6 | 120.9 | -178.1 | -62.9 | 170.7 | 0 | 0 | 0 | 107.9 | ||||
| 177 | L | 24.9 | Very low | 27.2 | Very low | 145 Ų | 145 | 129.2 Ų | 129.2 | 76% | 0.759 | 68% | 0.676 | S | S | * | * | trans | -87.7 | 125.5 | 162.3 | -78.4 | 164.5 | 0 | 0 | 0 | 108.5 | ||||
| 178 | S | 21.6 | Very low | 27.8 | Very low | 103 Ų | 103 | 122.8 Ų | 122.8 | 72% | 0.72 | 65% | 0.648 | S | S | * | * | trans | -66.7 | 145.8 | -174 | -169.4 | 0 | 0 | 0 | 0 | 111.9 | ||||
| 179 | A | 24.7 | Very low | 28.3 | Very low | 83 Ų | 83 | 122.5 Ų | 122.5 | 69% | 0.686 | 64% | 0.636 | S | S | * | * | trans | -135.5 | 141.6 | 179 | 0 | 0 | 0 | 0 | 0 | 111.2 | ||||
| 180 | Y | 25.8 | Very low | 28.5 | Very low | 174 Ų | 174 | 119.9 Ų | 119.9 | 68% | 0.682 | 63% | 0.626 | S | S | * | * | trans | -33.2 | 127.1 | 177.8 | 174.9 | -100.4 | 0 | 0 | 0 | 115 | P182 | Y180-P182 HydrophobicContact CE1-CB 3.9Å; Y180-P182 HydrophobicContact CE1-CG 4.47Å | ||
| 181 | D | 28.4 | Very low | 28.7 | Very low | 57 Ų | 57 | 120.4 Ų | 120.4 | 31% | 0.305 | 63% | 0.626 | S | S | . | * | trans | -105.4 | 111.6 | 170.5 | -154.3 | -27.6 | 0 | 0 | 0 | 111.7 | Q183 L184 K218 | D181-Q183 PolarHBondContact O-N 2.85Å; D181-Q183 VanDerWaalsContact O-N 3.09Å; D181-Q183 PolarHBondContact OD1-N 2.71Å; D181-Q183 VanDerWaalsContact OD1-N 3.12Å; D181-L184 HydrophobicContact CB-CD1 4.33Å; D181-L184 HydrophobicContact CB-CG 4.28Å; D181-L184 PolarHBondContact O-N 3.32Å; D181-K218 IonicContact OD1-NZ 2.7Å; D181-K218 PolarHBondContact OD1-NZ 3.19Å; D181-K218 IonicContact OD2-NZ 3.32Å; D181-K218 PolarHBondContact OD2-NZ 3.18Å | ||
| 182 | P | 30.6 | Very low | 28.6 | Very low | 83 Ų | 83 | 120.2 Ų | 120.2 | 54% | 0.539 | 62% | 0.624 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -67.1 | -4.5 | 176.4 | 27.9 | -35.5 | 0 | 0 | 0 | 114.2 | Y180 | Y180-P182 HydrophobicContact CE1-CB 3.9Å; Y180-P182 HydrophobicContact CE1-CG 4.47Å |
| 183 | Q | 32.9 | Very low | 28.7 | Very low | 175 Ų | 175 | 113.4 Ų | 113.4 | 82% | 0.818 | 61% | 0.613 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -90.4 | 0.7 | 175.6 | -61.6 | -172.3 | -13.5 | 0 | 0 | 114.2 | D181 | D181-Q183 PolarHBondContact O-N 2.85Å; D181-Q183 VanDerWaalsContact O-N 3.09Å; D181-Q183 PolarHBondContact OD1-N 2.71Å; D181-Q183 VanDerWaalsContact OD1-N 3.12Å |
| 184 | L | 33.7 | Very low | 28.7 | Very low | 78 Ų | 78 | 120.5 Ų | 120.5 | 41% | 0.408 | 63% | 0.63 | S | S | . | * | S | Bend | trans | -68.8 | 140.8 | 175.7 | -77.4 | 166.4 | 0 | 0 | 0 | 112.1 | D181 K189 | D181-L184 HydrophobicContact CB-CD1 4.33Å; D181-L184 HydrophobicContact CB-CG 4.28Å; D181-L184 PolarHBondContact O-N 3.32Å; L184-K189 WeakPolarHBondContact O-CE 3.22Å |
| 185 | P | 34.2 | Very low | 28.8 | Very low | 83 Ų | 83 | 121.4 Ų | 121.4 | 54% | 0.539 | 63% | 0.632 | S | S | . | * | trans | -59.6 | 146.7 | 173 | -23.4 | 33.8 | 0 | 0 | 0 | 112.7 | S187 A188 | P185-S187 VanDerWaalsContact C-N 3.27Å; P185-S187 PolarHBondContact O-N 2.8Å; P185-S187 VanDerWaalsContact O-N 3.14Å; P185-A188 WeakPolarHBondContact O-CB 3.39Å; P185-A188 PolarHBondContact O-N 3.33Å | ||
| 186 | E | 38.9 | Very low | 28.8 | Very low | 124 Ų | 124 | 114.3 Ų | 114.3 | 58% | 0.579 | 61% | 0.613 | S | S | * | * | H | α-helix | trans | -40 | -51.9 | 177.2 | -113.4 | 50 | -135.3 | 0 | 0 | 113.5 | A188 K189 H190 | E186-A188 PolarHBondContact O-N 2.63Å; E186-K189 WeakPolarHBondContact O-CB 3.42Å; E186-K189 PolarHBondContact O-N 3.03Å; E186-K189 IonicContact OE1-NZ 3.58Å; E186-K189 PolarHBondContact OE1-NZ 3.35Å; E186-K189 IonicContact OE2-NZ 2.67Å; E186-K189 PolarHBondContact OE2-NZ 2.7Å; E186-H190 PolarHBondContact O-CE1 2.96Å; E186-H190 PolarHBondContact O-NE2 2.92Å; E186-H190 VanDerWaalsContact O-NE2 3.12Å |
| 187 | S | 43.4 | Very low | 28.9 | Very low | 89 Ų | 89 | 116.2 Ų | 116.2 | 62% | 0.622 | 62% | 0.623 | S | S | * | * | H | α-helix | trans | -60.6 | -17.8 | -176.6 | 55.4 | 0 | 0 | 0 | 0 | 115.4 | P185 | P185-S187 VanDerWaalsContact C-N 3.27Å; P185-S187 PolarHBondContact O-N 2.8Å; P185-S187 VanDerWaalsContact O-N 3.14Å |
| 188 | A | 38.9 | Very low | 28.9 | Very low | 36 Ų | 36 | 112.1 Ų | 112.1 | 30% | 0.298 | 61% | 0.605 | S | S | . | * | H | α-helix | trans | -90.6 | -25.1 | 174.4 | 0 | 0 | 0 | 0 | 0 | 112.9 | P185 E186 H190 K191 | P185-A188 WeakPolarHBondContact O-CB 3.39Å; P185-A188 PolarHBondContact O-N 3.33Å; E186-A188 PolarHBondContact O-N 2.63Å; A188-H190 PolarHBondContact O-N 2.78Å; A188-K191 PolarHBondContact O-N 3Å |
| 189 | K | 32.6 | Very low | 29.2 | Very low | 82 Ų | 82 | 108.4 Ų | 108.4 | 36% | 0.357 | 58% | 0.578 | S | S | . | * | H | α-helix | trans | -63.9 | -25.1 | -173.9 | -58.3 | 179.5 | -167.3 | 171.9 | 0 | 112.8 | L184 E186 | L184-K189 WeakPolarHBondContact O-CE 3.22Å; E186-K189 WeakPolarHBondContact O-CB 3.42Å; E186-K189 PolarHBondContact O-N 3.03Å; E186-K189 IonicContact OE1-NZ 3.58Å; E186-K189 PolarHBondContact OE1-NZ 3.35Å; E186-K189 IonicContact OE2-NZ 2.67Å; E186-K189 PolarHBondContact OE2-NZ 2.7Å |
| 190 | H | 29.9 | Very low | 29.2 | Very low | 150 Ų | 150 | 109 Ų | 109 | 69% | 0.694 | 57% | 0.569 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -81.2 | -12.3 | -178.7 | -25.1 | -60.1 | 0 | 0 | 0 | 114.3 | E186 A188 | E186-H190 PolarHBondContact O-CE1 2.96Å; E186-H190 PolarHBondContact O-NE2 2.92Å; E186-H190 VanDerWaalsContact O-NE2 3.12Å; A188-H190 PolarHBondContact O-N 2.78Å |
| 191 | K | 26.6 | Very low | 29.2 | Very low | 180 Ų | 180 | 102.7 Ų | 102.7 | 78% | 0.783 | 55% | 0.548 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -100.8 | 2.3 | -172.1 | -69.5 | -172.5 | 175.8 | -177.6 | 0 | 114.6 | A188 | A188-K191 PolarHBondContact O-N 3Š|
| 192 | L | 23.4 | Very low | 29.1 | Very low | 138 Ų | 138 | 106 Ų | 106 | 72% | 0.723 | 56% | 0.56 | S | S | * | * | S | Bend | trans | -136.8 | 101.8 | -178.3 | -68.5 | 172.5 | 0 | 0 | 0 | 110.1 | ||
| 193 | G | 22.9 | Very low | 28.8 | Very low | 67 Ų | 67 | 103.6 Ų | 103.6 | 69% | 0.691 | 54% | 0.542 | S | S | * | . | trans | -74.9 | 126.4 | -177.9 | 0 | 0 | 0 | 0 | 0 | 113.7 | ||||
| 194 | Y | 23.3 | Very low | 28.4 | Very low | 231 Ų | 231 | 103.5 Ų | 103.5 | 91% | 0.906 | 54% | 0.539 | S | S | * | . | trans | 39 | 107.7 | 152.9 | -69.9 | -89.9 | 0 | 0 | 0 | 120.3 | ||||
| 195 | F | 21.7 | Very low | 28 | Very low | 163 Ų | 163 | 101.9 Ų | 101.9 | 72% | 0.715 | 54% | 0.535 | S | S | * | . | trans | -117.6 | 136.4 | 147.6 | -90.1 | -94 | 0 | 0 | 0 | 108.8 | ||||
| 196 | G | 24.8 | Very low | 27.5 | Very low | 45 Ų | 45 | 104.2 Ų | 104.2 | 46% | 0.464 | 55% | 0.55 | S | S | . | . | trans | -157.3 | 88 | -168.5 | 0 | 0 | 0 | 0 | 0 | 118.5 | ||||
| 197 | I | 24.7 | Very low | 26.7 | Very low | 155 Ų | 155 | 104 Ų | 104 | 80% | 0.795 | 56% | 0.557 | S | S | * | * | trans | 76 | 141 | 144.7 | -61.1 | 173.1 | 0 | 0 | 0 | 116.4 | ||||
| 198 | P | 24 | Very low | 25.8 | Very low | 59 Ų | 59 | 107.9 Ų | 107.9 | 38% | 0.383 | 56% | 0.563 | S | S | . | * | trans | -99.5 | 170.3 | -154.9 | 39 | -36.4 | 0 | 0 | 0 | 116.6 | L200 I214 | P198-L200 PolarHBondContact O-N 2.79Å; P198-I214 HydrophobicContact CB-CD1 3.84Å; P198-I214 HydrophobicContact CG-CB 4.13Å; P198-I214 HydrophobicContact CG-CD1 3.75Å; P198-I214 HydrophobicContact CG-CG1 4.14Å | ||
| 199 | T | 27 | Very low | 25 | Very low | 25 Ų | 25 | 113.7 Ų | 113.7 | 15% | 0.153 | 58% | 0.584 | C | S | . | * | trans | -66.5 | 121.7 | -173.7 | -35 | 0 | 0 | 0 | 0 | 114.8 | V201 Y282 P287 | T199-V201 HydrophobicContact CG2-CG2 4.45Å; T199-V201 PolarHBondContact O-N 2.78Å; T199-V201 VanDerWaalsContact O-N 3.14Å; T199-Y282 PolarHBondContact OG1-OH 3.29Å; T199-P287 VanDerWaalsContact CA-CG 3.49Å; T199-P287 HydrophobicContact CG2-CB 3.65Å; T199-P287 HydrophobicContact CG2-CG 3.96Å; T199-P287 WeakPolarHBondContact OG1-CB 3.33Å; T199-P287 WeakPolarHBondContact OG1-CG 3.38Å | ||
| 200 | L | 25.4 | Very low | 24.6 | Very low | 95 Ų | 95 | 113.5 Ų | 113.5 | 50% | 0.497 | 59% | 0.586 | S | S | . | * | trans | -73.6 | 95.6 | 163 | -81.9 | 150.4 | 0 | 0 | 0 | 110.7 | P198 K202 W289 | P198-L200 PolarHBondContact O-N 2.79Å; L200-K202 PolarHBondContact O-N 3.33Å; L200-W289 HydrophobicContact CB-CH2 4.42Å; L200-W289 HydrophobicContact CB-CZ3 3.97Å | ||
| 201 | V | 26.1 | Very low | 24.5 | Very low | 41 Ų | 41 | 113.6 Ų | 113.6 | 25% | 0.248 | 58% | 0.584 | C | S | . | * | trans | -74.1 | 97 | 175.7 | -174.2 | 0 | 0 | 0 | 0 | 110.6 | T199 I203 Y212 I278 P290 | T199-V201 HydrophobicContact CG2-CG2 4.45Å; T199-V201 PolarHBondContact O-N 2.78Å; T199-V201 VanDerWaalsContact O-N 3.14Å; V201-I203 VanDerWaalsContact C-N 3.31Å; V201-I203 HydrophobicContact CG1-CD1 4.28Å; V201-I203 HydrophobicContact CG1-CG1 3.8Å; V201-I203 PolarHBondContact O-N 2.89Å; V201-Y212 HydrophobicContact CB-CD2 4.23Å; V201-Y212 HydrophobicContact CB-CE2 4.22Å; V201-Y212 WeakPolarHBondContact O-CE2 3.27Å; V201-I278 HydrophobicContact CG1-CG2 4.33Å; V201-P290 HydrophobicContact CB-CG 4.12Å; V201-P290 HydrophobicContact CG1-CG 3.78Å; V201-P290 HydrophobicContact CG2-CG 4.36Å | ||
| 202 | K | 25.5 | Very low | 24.5 | Very low | 127 Ų | 127 | 110.3 Ų | 110.3 | 55% | 0.552 | 57% | 0.568 | S | S | * | * | trans | -76.8 | 71.3 | -176.4 | -157.9 | 177.1 | -162.9 | 164.3 | 0 | 112.9 | L200 K204 W289 | L200-K202 PolarHBondContact O-N 3.33Å; K202-K204 PolarHBondContact O-N 2.83Å; K202-K204 VanDerWaalsContact O-N 3.15Å; K202-W289 HydrophobicContact CB-CE3 3.81Å; K202-W289 HydrophobicContact CB-CZ3 3.78Å; K202-W289 HydrophobicContact CD-CE3 3.95Å; K202-W289 HydrophobicContact CD-CH2 4.31Å; K202-W289 HydrophobicContact CD-CZ3 3.7Å; K202-W289 HydrophobicContact CG-CE3 4.43Å; K202-W289 HydrophobicContact CG-CZ3 4.09Å | ||
| 203 | I | 25 | Very low | 24.7 | Very low | 32 Ų | 32 | 109.7 Ų | 109.7 | 16% | 0.164 | 57% | 0.565 | C | S | . | * | trans | -72.5 | 107.3 | 173.6 | -52.2 | -167.6 | 0 | 0 | 0 | 109.7 | V201 S205 Y212 R276 I278 | V201-I203 VanDerWaalsContact C-N 3.31Å; V201-I203 HydrophobicContact CG1-CD1 4.28Å; V201-I203 HydrophobicContact CG1-CG1 3.8Å; V201-I203 PolarHBondContact O-N 2.89Å; I203-S205 PolarHBondContact O-N 2.89Å; I203-Y212 HydrophobicContact CD1-CE2 4.5Å; I203-Y212 WeakPolarHBondContact CD1-OH 3.48Å; I203-Y212 HydrophobicContact CG1-CE2 4.42Å; I203-R276 VanDerWaalsContact CG2-NH1 3.32Å; I203-I278 HydrophobicContact CD1-CD1 4.19Å | ||
| 204 | K | 25.2 | Very low | 24.9 | Very low | 173 Ų | 173 | 111 Ų | 111 | 75% | 0.752 | 56% | 0.556 | S | S | * | * | trans | -65.1 | 97.8 | 167.6 | -81.3 | -173.1 | 174.4 | -178.7 | 0 | 110 | K202 | K202-K204 PolarHBondContact O-N 2.83Å; K202-K204 VanDerWaalsContact O-N 3.15Å | ||
| 205 | S | 24.2 | Very low | 25.1 | Very low | 45 Ų | 45 | 108 Ų | 108 | 32% | 0.315 | 55% | 0.547 | S | S | . | . | B | Isolated β-bridge | trans | -83.1 | 135.6 | 152.7 | -179.1 | 0 | 0 | 0 | 0 | 108.5 | I203 T207 | I203-S205 PolarHBondContact O-N 2.89Å; S205-T207 PolarHBondContact O-N 3.33Å; S205-T207 VanDerWaalsContact O-N 3.07Å |
| 206 | P | 23.6 | Very low | 25.4 | Very low | 131 Ų | 131 | 108.1 Ų | 108.1 | 85% | 0.851 | 55% | 0.548 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -63.4 | -12.5 | -178.3 | -24.8 | 35 | 0 | 0 | 0 | 115.7 | ||
| 207 | T | 22.9 | Very low | 25.5 | Very low | 119 Ų | 119 | 118 Ų | 118 | 73% | 0.73 | 57% | 0.571 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -130.4 | 0.2 | -166.8 | 53 | 0 | 0 | 0 | 0 | 116.1 | S205 | S205-T207 PolarHBondContact O-N 3.33Å; S205-T207 VanDerWaalsContact O-N 3.07Å |
| 208 | K | 23.2 | Very low | 25.6 | Very low | 171 Ų | 171 | 117.3 Ų | 117.3 | 74% | 0.743 | 56% | 0.562 | S | S | * | * | B | Isolated β-bridge | trans | -167 | 149.8 | 168.8 | -107.3 | 138 | -170.5 | 176.3 | 0 | 112.7 | ||
| 209 | Q | 23.2 | Very low | 25.7 | Very low | 159 Ų | 159 | 124.4 Ų | 124.4 | 74% | 0.743 | 59% | 0.587 | S | S | * | * | trans | -67.2 | 140.6 | 167.7 | -63.7 | 174.2 | -5 | 0 | 0 | 109.6 | F211 | Q209-F211 HydrophobicContact CB-CD2 4.41Å; Q209-F211 HydrophobicContact CB-CE2 3.71Å; Q209-F211 HydrophobicContact CB-CZ 4.19Å; Q209-F211 VanDerWaalsContact OE1-CZ 3.29Å | ||
| 210 | I | 24.7 | Very low | 25.7 | Very low | 78 Ų | 78 | 126.2 Ų | 126.2 | 40% | 0.4 | 61% | 0.611 | S | S | . | * | trans | -123.1 | 122.4 | 174.8 | -59.1 | 175.8 | 0 | 0 | 0 | 107.2 | Y212 | I210-Y212 HydrophobicContact CG2-CE2 4.06Š| ||
| 211 | F | 26.5 | Very low | 25.7 | Very low | 151 Ų | 151 | 127.5 Ų | 127.5 | 66% | 0.662 | 63% | 0.628 | S | S | * | * | trans | -109.6 | 141.3 | 177.2 | -62.9 | -86.6 | 0 | 0 | 0 | 109.6 | Q209 | Q209-F211 HydrophobicContact CB-CD2 4.41Å; Q209-F211 HydrophobicContact CB-CE2 3.71Å; Q209-F211 HydrophobicContact CB-CZ 4.19Å; Q209-F211 VanDerWaalsContact OE1-CZ 3.29Å | ||
| 212 | Y | 27.6 | Very low | 25.7 | Very low | 111 Ų | 111 | 132.4 Ų | 132.4 | 44% | 0.435 | 65% | 0.648 | S | S | . | * | trans | -109.8 | 110.4 | 178.5 | -70.2 | -80.3 | 0 | 0 | 0 | 109.8 | V201 I203 I210 | V201-Y212 HydrophobicContact CB-CD2 4.23Å; V201-Y212 HydrophobicContact CB-CE2 4.22Å; V201-Y212 WeakPolarHBondContact O-CE2 3.27Å; I203-Y212 HydrophobicContact CD1-CE2 4.5Å; I203-Y212 WeakPolarHBondContact CD1-OH 3.48Å; I203-Y212 HydrophobicContact CG1-CE2 4.42Å; I210-Y212 HydrophobicContact CG2-CE2 4.06Å | ||
| 213 | D | 26.3 | Very low | 25.7 | Very low | 126 Ų | 126 | 132 Ų | 132 | 67% | 0.674 | 65% | 0.648 | S | S | * | * | trans | -100.6 | 106.3 | -175.1 | -155 | 22.6 | 0 | 0 | 0 | 109.1 | K215 | D213-K215 PolarHBondContact O-N 2.68Å; D213-K215 WeakPolarHBondContact OD2-CE 3.36Å; D213-K215 IonicContact OD2-NZ 2.64Å; D213-K215 PolarHBondContact OD2-NZ 2.91Å | ||
| 214 | I | 27.7 | Very low | 25.8 | Very low | 95 Ų | 95 | 136.5 Ų | 136.5 | 49% | 0.487 | 68% | 0.677 | S | S | . | * | trans | -92.4 | 101.9 | -177.3 | -56.4 | -164.4 | 0 | 0 | 0 | 110.3 | P198 F216 | P198-I214 HydrophobicContact CB-CD1 3.84Å; P198-I214 HydrophobicContact CG-CB 4.13Å; P198-I214 HydrophobicContact CG-CD1 3.75Å; P198-I214 HydrophobicContact CG-CG1 4.14Å; I214-F216 HydrophobicContact CG2-CD2 4.35Å; I214-F216 HydrophobicContact CG2-CE1 4.48Å; I214-F216 HydrophobicContact CG2-CE2 3.81Å; I214-F216 HydrophobicContact CG2-CZ 3.88Å | ||
| 215 | K | 26.7 | Very low | 25.8 | Very low | 166 Ų | 166 | 136.4 Ų | 136.4 | 72% | 0.722 | 68% | 0.681 | S | S | * | * | trans | -96.8 | 100.2 | 179.5 | -64.5 | -171.2 | -180 | 169.9 | 0 | 111.9 | D213 | D213-K215 PolarHBondContact O-N 2.68Å; D213-K215 WeakPolarHBondContact OD2-CE 3.36Å; D213-K215 IonicContact OD2-NZ 2.64Å; D213-K215 PolarHBondContact OD2-NZ 2.91Å | ||
| 216 | F | 28.6 | Very low | 25.9 | Very low | 167 Ų | 167 | 140.6 Ų | 140.6 | 73% | 0.732 | 70% | 0.699 | S | S | * | * | trans | -67.1 | 138.1 | 166.2 | -59.6 | -85.6 | 0 | 0 | 0 | 110.2 | I214 | I214-F216 HydrophobicContact CG2-CD2 4.35Å; I214-F216 HydrophobicContact CG2-CE1 4.48Å; I214-F216 HydrophobicContact CG2-CE2 3.81Å; I214-F216 HydrophobicContact CG2-CZ 3.88Å | ||
| 217 | R | 26.7 | Very low | 26 | Very low | 252 Ų | 252 | 143.8 Ų | 143.8 | 95% | 0.951 | 70% | 0.699 | S | S | * | * | trans | -132.1 | 100 | 179.7 | -155.5 | -178.4 | -163.4 | -159.9 | 4.8 | 109.6 | ||||
| 218 | K | 27.9 | Very low | 26.2 | Very low | 140 Ų | 140 | 147.8 Ų | 147.8 | 61% | 0.609 | 70% | 0.701 | S | S | * | * | trans | -97.6 | 118.6 | -176.7 | -174.8 | 178.3 | -177.1 | 176.5 | 0 | 110.7 | D181 | D181-K218 IonicContact OD1-NZ 2.7Å; D181-K218 PolarHBondContact OD1-NZ 3.19Å; D181-K218 IonicContact OD2-NZ 3.32Å; D181-K218 PolarHBondContact OD2-NZ 3.18Å | ||
| 219 | K | 26.4 | Very low | 26.3 | Very low | 208 Ų | 208 | 149.2 Ų | 149.2 | 90% | 0.904 | 71% | 0.707 | S | S | * | * | trans | -159.7 | 86.1 | 160.3 | -161.6 | -177.6 | -175.3 | -174.9 | 0 | 112.5 | ||||
| 220 | G | 26.5 | Very low | 26.5 | Very low | 64 Ų | 64 | 148.1 Ų | 148.1 | 66% | 0.66 | 71% | 0.711 | S | S | * | * | S | Bend | trans | 75.9 | 164.4 | 170.6 | 0 | 0 | 0 | 0 | 0 | 115.7 | ||
| 221 | S | 25.1 | Very low | 26.6 | Very low | 122 Ų | 122 | 151 Ų | 151 | 85% | 0.853 | 73% | 0.733 | S | S | * | * | S | Bend | trans | 66.7 | 160.5 | 176.1 | -39.9 | 0 | 0 | 0 | 0 | 116.5 | ||
| 222 | Q | 25.4 | Very low | 26.6 | Very low | 144 Ų | 144 | 152.6 Ų | 152.6 | 67% | 0.673 | 74% | 0.739 | S | S | * | * | S | Bend | trans | -67.9 | 172 | 167.8 | -65 | 107.8 | -29.5 | 0 | 0 | 111.9 | ||
| 223 | H | 25.5 | Very low | 26.7 | Very low | 117 Ų | 117 | 152.4 Ų | 152.4 | 54% | 0.542 | 75% | 0.745 | S | S | . | * | trans | 72 | 110.8 | 172.5 | -36.2 | -80.1 | 0 | 0 | 0 | 116.1 | E174 | E174-H223 IonicContact OE2-CE1 2.66Å; E174-H223 PolarHBondContact OE2-CE1 3.05Å; E174-H223 IonicContact OE2-CG 3.39Å; E174-H223 IonicContact OE2-ND1 3.49Å; E174-H223 PolarHBondContact OE2-ND1 2.84Å | ||
| 224 | V | 26.9 | Very low | 26.9 | Very low | 127 Ų | 127 | 153.1 Ų | 153.1 | 77% | 0.77 | 75% | 0.754 | S | S | * | * | trans | -99 | 97 | 172.8 | -179 | 0 | 0 | 0 | 0 | 110.4 | I226 | V224-I226 PolarHBondContact O-N 3.31Š| ||
| 225 | M | 26.4 | Very low | 27.1 | Very low | 172 Ų | 172 | 152.2 Ų | 152.2 | 85% | 0.847 | 75% | 0.75 | S | S | * | * | trans | -68.6 | 114.8 | 171.3 | -76.2 | -174 | -80.9 | 0 | 0 | 111.9 | K227 | M225-K227 PolarHBondContact O-N 2.67Š| ||
| 226 | I | 27 | Very low | 27.3 | Very low | 133 Ų | 133 | 155.1 Ų | 155.1 | 68% | 0.682 | 76% | 0.762 | S | S | * | * | trans | -75.8 | 91.3 | 167 | -56.9 | 179 | 0 | 0 | 0 | 109.1 | V224 W228 | V224-I226 PolarHBondContact O-N 3.31Å; I226-W228 PolarHBondContact O-N 2.76Å | ||
| 227 | K | 25.4 | Very low | 27.4 | Very low | 198 Ų | 198 | 150.1 Ų | 150.1 | 86% | 0.861 | 75% | 0.746 | S | S | * | * | trans | -84.6 | 88.1 | 178.4 | -161.1 | 167.7 | -169.4 | 169.4 | 0 | 111.2 | M225 K229 | M225-K227 PolarHBondContact O-N 2.67Å; K227-K229 PolarHBondContact O-N 3.48Å | ||
| 228 | W | 26.9 | Very low | 27.5 | Very low | 203 Ų | 203 | 142.2 Ų | 142.2 | 77% | 0.769 | 73% | 0.734 | S | S | * | * | trans | -54.6 | 131.2 | 173.5 | -64.9 | 84.1 | 0 | 0 | 0 | 111.5 | I226 | I226-W228 PolarHBondContact O-N 2.76Š| ||
| 229 | K | 24.2 | Very low | 27.6 | Very low | 201 Ų | 201 | 137.6 Ų | 137.6 | 87% | 0.874 | 72% | 0.715 | S | S | * | * | trans | -112.5 | 96.2 | 168.9 | -160.8 | 177.3 | -173.6 | -176.6 | 0 | 109.1 | K227 | K227-K229 PolarHBondContact O-N 3.48Š| ||
| 230 | T | 27.1 | Very low | 27.7 | Very low | 136 Ų | 136 | 130 Ų | 130 | 83% | 0.834 | 69% | 0.688 | S | S | * | * | P | Polyproline II helix | trans | -62.6 | 132.8 | 179.7 | 21.4 | 0 | 0 | 0 | 0 | 111.6 | ||
| 231 | V | 27 | Very low | 27.9 | Very low | 139 Ų | 139 | 129 Ų | 129 | 84% | 0.842 | 67% | 0.669 | S | S | * | * | P | Polyproline II helix | trans | -101.6 | 135.6 | 163.5 | -179.6 | 0 | 0 | 0 | 0 | 107.7 | ||
| 232 | K | 27.5 | Very low | 28.1 | Very low | 183 Ų | 183 | 124.6 Ų | 124.6 | 80% | 0.796 | 64% | 0.635 | S | S | * | * | P | Polyproline II helix | trans | -73 | 127.2 | -166.8 | -168.3 | 175.1 | -178.5 | 179.1 | 0 | 111.5 | T234 | K232-T234 PolarHBondContact O-N 3.43Š|
| 233 | I | 29.9 | Very low | 28.4 | Very low | 108 Ų | 108 | 119.6 Ų | 119.6 | 55% | 0.554 | 61% | 0.613 | S | S | * | * | P | Polyproline II helix | trans | -62.4 | 123.2 | 164.3 | -62 | 173.4 | 0 | 0 | 0 | 107.3 | ||
| 234 | T | 30.5 | Very low | 28.6 | Very low | 141 Ų | 141 | 115.4 Ų | 115.4 | 87% | 0.865 | 59% | 0.593 | S | S | * | * | trans | -92.3 | -11.6 | -173.3 | 46.9 | 0 | 0 | 0 | 0 | 114.1 | K232 | K232-T234 PolarHBondContact O-N 3.43Š| ||
| 235 | D | 31.1 | Very low | 28.6 | Very low | 76 Ų | 76 | 110.9 Ų | 110.9 | 41% | 0.406 | 56% | 0.563 | S | S | . | * | S | Bend | trans | -83 | 155 | 165.4 | 78.2 | 65.9 | 0 | 0 | 0 | 111.6 | T237 H239 | D235-T237 VanDerWaalsContact C-N 3.27Å; D235-T237 PolarHBondContact O-N 2.79Å; D235-T237 WeakPolarHBondContact OD1-CA 3.45Å; D235-T237 VanDerWaalsContact OD1-CB 3.27Å; D235-T237 WeakPolarHBondContact OD1-CB 3.12Å; D235-T237 PolarHBondContact OD1-N 3.44Å; D235-T237 PolarHBondContact OD1-OG1 3.14Å; D235-H239 IonicContact OD1-CE1 3.68Å; D235-H239 IonicContact OD2-CE1 3.69Å |
| 236 | K | 30.6 | Very low | 28.6 | Very low | 226 Ų | 226 | 102.8 Ų | 102.8 | 98% | 0.983 | 53% | 0.525 | S | S | * | . | S | Bend | trans | -85.3 | 10.3 | -179.3 | -65.5 | -175.1 | 179.1 | 179.5 | 0 | 113.5 | ||
| 237 | T | 31 | Very low | 28.5 | Very low | 63 Ų | 63 | 98.3 Ų | 98.3 | 39% | 0.387 | 50% | 0.502 | S | S | . | . | trans | -96.2 | 118.6 | -177.1 | 10.6 | 0 | 0 | 0 | 0 | 112 | D235 H239 | D235-T237 VanDerWaalsContact C-N 3.27Å; D235-T237 PolarHBondContact O-N 2.79Å; D235-T237 WeakPolarHBondContact OD1-CA 3.45Å; D235-T237 VanDerWaalsContact OD1-CB 3.27Å; D235-T237 WeakPolarHBondContact OD1-CB 3.12Å; D235-T237 PolarHBondContact OD1-N 3.44Å; D235-T237 PolarHBondContact OD1-OG1 3.14Å; T237-H239 PolarHBondContact O-N 3.05Å; T237-H239 PolarHBondContact O-ND1 2.91Å | ||
| 238 | A | 28.9 | Very low | 28.5 | Very low | 86 Ų | 86 | 90.8 Ų | 90.8 | 71% | 0.711 | 47% | 0.472 | S | S | * | . | trans | -66.1 | 115.5 | 169.8 | 0 | 0 | 0 | 0 | 0 | 110.3 | ||||
| 239 | H | 30.7 | Very low | 28.3 | Very low | 43 Ų | 43 | 84.9 Ų | 84.9 | 20% | 0.199 | 46% | 0.456 | C | S | . | . | trans | -98.5 | 137.2 | 173.7 | -67.1 | 80.1 | 0 | 0 | 0 | 109.6 | D235 T237 V241 | D235-H239 IonicContact OD1-CE1 3.68Å; D235-H239 IonicContact OD2-CE1 3.69Å; T237-H239 PolarHBondContact O-N 3.05Å; T237-H239 PolarHBondContact O-ND1 2.91Å; H239-V241 HydrophobicContact CB-CG2 4.34Å | ||
| 240 | S | 28.7 | Very low | 28.3 | Very low | 49 Ų | 49 | 76.4 Ų | 76.4 | 34% | 0.343 | 42% | 0.419 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -91.3 | 119.7 | 162.7 | -59.5 | 0 | 0 | 0 | 0 | 108.5 | R276 | S240-R276 PolarHBondContact O-N 2.55Å; S240-R276 VanDerWaalsContact O-O 3.06Å |
| 241 | V | 30.4 | Very low | 28.2 | Very low | 42 Ų | 42 | 70.8 Ų | 70.8 | 26% | 0.255 | 39% | 0.385 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -110 | 106.5 | -173.8 | -178.9 | 0 | 0 | 0 | 0 | 109.5 | L146 H239 I243 R276 I278 | L146-V241 WeakPolarHBondContact CD1-O 3.39Å; L146-V241 WeakPolarHBondContact CD2-O 3.25Å; H239-V241 HydrophobicContact CB-CG2 4.34Å; V241-I243 HydrophobicContact CG1-CG1 4.29Å; V241-R276 CarbonylContact C-O 3.58Å; V241-R276 VanDerWaalsContact CA-O 3.25Å; V241-R276 WeakPolarHBondContact CA-O 3.47Å; V241-R276 HydrophobicContact CG2-CB 4.34Å; V241-I278 HydrophobicContact CG1-CD1 3.46Å; V241-I278 VanDerWaalsContact CG1-CD1 3.46Å; V241-I278 HydrophobicContact CG1-CG1 4.06Å |
| 242 | I | 29.4 | Very low | 28.2 | Very low | 30 Ų | 30 | 65.3 Ų | 65.3 | 15% | 0.154 | 35% | 0.351 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.9 | 123.1 | -174.5 | -49 | 177.3 | 0 | 0 | 0 | 109.6 | L146 F244 I267 R276 V277 I278 | L146-I242 HydrophobicContact CD2-CG1 4.15Å; I242-F244 HydrophobicContact CB-CE2 4.36Å; I242-F244 HydrophobicContact CG2-CE2 3.57Å; I242-F244 HydrophobicContact CG2-CZ 3.58Å; I242-I267 HydrophobicContact CD1-CG2 3.28Å; I242-R276 PolarHBondContact N-O 3.15Å; I242-V277 CarbonylContact O-C 3.57Å; I242-V277 WeakPolarHBondContact O-CA 3.15Å; I242-I278 PolarHBondContact O-N 3.29Å |
| 243 | I | 32.1 | Very low | 28.1 | Very low | 39 Ų | 39 | 59.9 Ų | 59.9 | 20% | 0.2 | 33% | 0.328 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.7 | 135.3 | -172.9 | -49.2 | 166.2 | 0 | 0 | 0 | 110.9 | L152 V241 H245 I278 | L152-I243 HydrophobicContact CD1-CB 4.01Å; L152-I243 HydrophobicContact CD1-CD1 4.39Å; L152-I243 HydrophobicContact CD1-CG2 4.06Å; L152-I243 HydrophobicContact CD2-CB 4.1Å; L152-I243 HydrophobicContact CG-CB 4.33Å; L152-I243 HydrophobicContact CG-CD1 4.44Å; V241-I243 HydrophobicContact CG1-CG1 4.29Å; I243-H245 WeakPolarHBondContact CG2-NE2 3.38Å; I243-I278 CarbonylContact C-O 3.54Å; I243-I278 VanDerWaalsContact CA-O 3.27Å; I243-I278 WeakPolarHBondContact CA-O 3.23Å; I243-I278 HydrophobicContact CB-CB 4.38Å; I243-I278 HydrophobicContact CG1-CB 4.02Å; I243-I278 HydrophobicContact CG1-CD1 4.3Å; I243-I278 HydrophobicContact CG1-CG2 4.31Å; I243-I278 HydrophobicContact CG2-CB 4.35Å; I243-I278 HydrophobicContact CG2-CG2 4.05Å |
| 244 | F | 29.2 | Very low | 28 | Very low | 29 Ų | 29 | 56.6 Ų | 56.6 | 13% | 0.127 | 31% | 0.314 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -118.7 | 152.1 | 173 | -58.6 | -86.2 | 0 | 0 | 0 | 110.7 | I242 L252 T254 I265 V277 I278 V279 A280 | I242-F244 HydrophobicContact CB-CE2 4.36Å; I242-F244 HydrophobicContact CG2-CE2 3.57Å; I242-F244 HydrophobicContact CG2-CZ 3.58Å; F244-L252 HydrophobicContact CD1-CD2 4.13Å; F244-T254 HydrophobicContact CD1-CG2 4.36Å; F244-T254 HydrophobicContact CE1-CG2 4.5Å; F244-I265 HydrophobicContact CD1-CD1 4.33Å; F244-I265 HydrophobicContact CE1-CD1 3.36Å; F244-I265 HydrophobicContact CE2-CD1 3.9Å; F244-I265 HydrophobicContact CZ-CD1 3.1Å; F244-V277 HydrophobicContact CD2-CG1 4.19Å; F244-V277 HydrophobicContact CE2-CG1 3.87Å; F244-I278 PolarHBondContact N-O 2.93Å; F244-V279 HydrophobicContact CB-CG1 4.3Å; F244-V279 HydrophobicContact CD2-CG2 4.16Å; F244-A280 CarbonylContact C-O 2.84Å; F244-A280 VanDerWaalsContact C-O 3.23Å; F244-A280 CarbonylContact O-C 3.53Å; F244-A280 WeakPolarHBondContact O-CA 3.46Å; F244-A280 WeakPolarHBondContact O-CB 3.46Å; F244-A280 PolarHBondContact O-N 3.39Å |
| 245 | H | 27.9 | Very low | 27.9 | Very low | 31 Ų | 31 | 51.6 Ų | 51.6 | 14% | 0.144 | 28% | 0.28 | C | S | . | . | trans | -144.2 | -168.5 | -176.5 | -62.9 | 157.5 | 0 | 0 | 0 | 109.1 | I142 F144 L152 I243 L252 A280 Y282 | I142-H245 HydrophobicContact CG2-CB 4.03Å; F144-H245 HydrophobicContact CD2-CB 3.76Å; F144-H245 AromaticContact CD2-CG 3.82Å; F144-H245 AromaticContact CD2-ND1 3.22Å; F144-H245 WeakPolarHBondContact CD2-ND1 3.27Å; F144-H245 HydrophobicContact CE2-CB 3.66Å; F144-H245 AromaticContact CE2-CG 3.74Å; F144-H245 AromaticContact CE2-ND1 3.04Å; F144-H245 WeakPolarHBondContact CE2-ND1 3.02Å; F144-H245 AromaticContact CZ-ND1 3.81Å; L152-H245 WeakPolarHBondContact CD1-CE1 3.42Å; I243-H245 WeakPolarHBondContact CG2-NE2 3.38Å; H245-L252 WeakPolarHBondContact O-CD1 3.34Å; H245-A280 CarbonylContact C-O 3.58Å; H245-A280 VanDerWaalsContact CA-O 3.22Å; H245-A280 WeakPolarHBondContact CA-O 3.38Å; H245-A280 PolarHBondContact N-O 2.71Å; H245-Y282 HydrophobicContact CB-CD2 3.88Å; H245-Y282 HydrophobicContact CB-CE2 3.55Å; H245-Y282 AromaticContact CD2-CE2 3.56Å; H245-Y282 AromaticContact CG-CE2 3.6Å | ||
| 246 | G | 26.3 | Very low | 27.7 | Very low | 3 Ų | 3 | 48 Ų | 48 | 3% | 0.031 | 26% | 0.261 | C | S | . | . | trans | 151.7 | 125.8 | 166.6 | 0 | 0 | 0 | 0 | 0 | 115.4 | Y282 | G246-Y282 CarbonylContact O-C 3.34Å; G246-Y282 VanDerWaalsContact O-CA 3.28Å; G246-Y282 WeakPolarHBondContact O-CA 3.18Å; G246-Y282 VanDerWaalsContact O-CB 3.28Å; G246-Y282 WeakPolarHBondContact O-CB 3.27Å; G246-Y282 PolarHBondContact O-N 3.15Å; G246-Y282 VanDerWaalsContact O-O 3.09Å | ||
| 247 | L | 25 | Very low | 27.5 | Very low | 39 Ų | 39 | 41.4 Ų | 41.4 | 20% | 0.204 | 23% | 0.234 | C | C | . | . | trans | 85.9 | 41.4 | -167.8 | -55.9 | 170.9 | 0 | 0 | 0 | 116 | L139 Y282 | L139-L247 HydrophobicContact CD2-CD2 4.42Å; L247-Y282 VanDerWaalsContact C-CB 3.43Å; L247-Y282 WeakPolarHBondContact O-CB 3.38Å | ||
| 248 | V | 23.9 | Very low | 27.3 | Very low | 39 Ų | 39 | 41.6 Ų | 41.6 | 24% | 0.236 | 24% | 0.236 | C | C | . | . | S | Bend | -97.2 | 171.6 | 112.4 | -171.1 | 0 | 0 | 0 | 0 | 106.1 | I142 Y282 | I142-V248 WeakPolarHBondContact CB-O 3.38Å; I142-V248 HydrophobicContact CD1-CB 4Å; I142-V248 WeakPolarHBondContact CG1-O 3.13Å; V248-Y282 HydrophobicContact CG2-CD1 3.75Å; V248-Y282 HydrophobicContact CG2-CE1 4.16Å | |
| 249 | D | 24 | Very low | 27.4 | Very low | 79 Ų | 79 | 49.6 Ų | 49.6 | 42% | 0.422 | 25% | 0.248 | S | C | . | . | S | Bend | trans | -74 | 125.1 | -159.9 | -54.5 | -72.2 | 0 | 0 | 0 | 117.2 | N140 L157 | N140-D249 HydrophobicContact CB-CB 3.62Å; N140-D249 VanDerWaalsContact CB-OD1 3.23Å; N140-D249 WeakPolarHBondContact CB-OD1 3.43Å; N140-D249 PolarHBondContact ND2-OD1 3.21Å; N140-D249 VanDerWaalsContact O-CA 3.3Å; N140-D249 WeakPolarHBondContact O-CA 3.49Å; L157-D249 WeakPolarHBondContact CD1-O 3.34Å |
| 250 | Q | 23.9 | Very low | 27.7 | Very low | 23 Ų | 23 | 48.8 Ų | 48.8 | 11% | 0.107 | 25% | 0.247 | C | C | . | . | B | Isolated β-bridge | trans | 96.9 | 129.9 | 150.7 | -54.4 | 159 | -122.4 | 0 | 0 | 120.3 | N140 T141 I142 I143 L157 E158 R159 | N140-Q250 HydrophobicContact CB-CG 3.81Å; N140-Q250 PolarHBondContact O-N 2.82Å; N140-Q250 VanDerWaalsContact O-N 3.13Å; N140-Q250 WeakPolarHBondContact OD1-CG 3.13Å; T141-Q250 CarbonylContact O-C 3.56Å; T141-Q250 WeakPolarHBondContact O-CA 3.31Å; T141-Q250 PolarHBondContact O-N 2.9Å; I142-Q250 CarbonylContact C-O 3.07Å; I142-Q250 WeakPolarHBondContact CA-O 3.22Å; I142-Q250 WeakPolarHBondContact CG1-O 3.41Å; I143-Q250 PolarHBondContact N-O 2.8Å; L157-Q250 HydrophobicContact CB-CB 4.36Å; L157-Q250 HydrophobicContact CD1-CB 4.04Å; L157-Q250 HydrophobicContact CG-CB 3.93Å; L157-Q250 HydrophobicContact CG-CG 4.49Å; L157-Q250 PolarHBondContact O-NE2 3.14Å; E158-Q250 WeakPolarHBondContact O-CB 3.44Å; E158-Q250 WeakPolarHBondContact O-CG 3.38Å; R159-Q250 VanDerWaalsContact N-NE2 3.19Å |
| 251 | P | 25.2 | Very low | 28.2 | Very low | 19 Ų | 19 | 50.4 Ų | 50.4 | 12% | 0.123 | 26% | 0.258 | C | S | . | . | -119.2 | 137.7 | -100.9 | 13.6 | 8.6 | 0 | 0 | 0 | 125.2 | T141 I143 | T141-P251 VanDerWaalsContact C-CA 3.46Å; T141-P251 WeakPolarHBondContact O-CA 3.13Å; T141-P251 WeakPolarHBondContact O-CB 3.37Å; T141-P251 VanDerWaalsContact O-N 3.14Å; I143-P251 WeakPolarHBondContact CD1-O 3.26Å; I143-P251 WeakPolarHBondContact CG1-O 3.44Å | |||
| 252 | L | 25.9 | Very low | 28.6 | Very low | 24 Ų | 24 | 52 Ų | 52 | 13% | 0.126 | 26% | 0.262 | C | S | . | . | trans | -59.9 | 168.1 | -165.9 | -128 | 162.7 | 0 | 0 | 0 | 119.4 | I142 F244 H245 T254 | I142-L252 VanDerWaalsContact O-CA 3.26Å; I142-L252 WeakPolarHBondContact O-CA 3.4Å; I142-L252 WeakPolarHBondContact O-CB 2.9Å; I142-L252 VanDerWaalsContact O-CD1 3.28Å; I142-L252 WeakPolarHBondContact O-CD1 3.49Å; I142-L252 WeakPolarHBondContact O-CG 3.36Å; I142-L252 PolarHBondContact O-N 2.94Å; I142-L252 VanDerWaalsContact O-N 3.15Å; F244-L252 HydrophobicContact CD1-CD2 4.13Å; H245-L252 WeakPolarHBondContact O-CD1 3.34Å; L252-T254 HydrophobicContact CD2-CG2 4.44Å | ||
| 253 | Q | 26 | Very low | 29.2 | Very low | 68 Ų | 68 | 52 Ų | 52 | 32% | 0.318 | 26% | 0.26 | S | S | . | . | trans | -124.2 | 105.7 | 178.4 | -42.1 | -147.6 | -42.7 | 0 | 0 | 113.1 | L126 I143 | L126-Q253 HydrophobicContact CB-CG 4.44Å; L126-Q253 HydrophobicContact CD1-CB 3.75Å; L126-Q253 HydrophobicContact CD1-CG 4.49Å; L126-Q253 VanDerWaalsContact CD2-CA 3.49Å; L126-Q253 HydrophobicContact CD2-CB 3.69Å; L126-Q253 HydrophobicContact CD2-CG 3.78Å; L126-Q253 HydrophobicContact CG-CB 4.19Å; L126-Q253 HydrophobicContact CG-CG 4.45Å; I143-Q253 HydrophobicContact CD1-CG 3.88Å; I143-Q253 HydrophobicContact CG1-CG 4.4Å | ||
| 254 | T | 27.5 | Very low | 29.7 | Very low | 40 Ų | 40 | 50.4 Ų | 50.4 | 25% | 0.245 | 25% | 0.252 | C | S | . | . | trans | -132.6 | -170.4 | 166.1 | 55.7 | 0 | 0 | 0 | 0 | 108.9 | I114 L126 F244 L252 I265 | I114-T254 VanDerWaalsContact CD1-OG1 3.23Å; I114-T254 WeakPolarHBondContact CD1-OG1 3.01Å; I114-T254 WeakPolarHBondContact CG2-O 3.23Å; L126-T254 VanDerWaalsContact CD1-O 3.26Å; L126-T254 WeakPolarHBondContact CD1-O 3.46Å; F244-T254 HydrophobicContact CD1-CG2 4.36Å; F244-T254 HydrophobicContact CE1-CG2 4.5Å; L252-T254 HydrophobicContact CD2-CG2 4.44Å; T254-I265 HydrophobicContact CG2-CD1 4.29Å | ||
| 255 | E | 28.1 | Very low | 30.4 | Very low | 36 Ų | 36 | 50.6 Ų | 50.6 | 17% | 0.168 | 25% | 0.254 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -143.3 | 110.7 | -173.9 | -161.4 | 177.8 | -138.5 | 0 | 0 | 114.2 | I114 Y116 S264 | I114-E255 CarbonylContact O-C 3.34Å; I114-E255 VanDerWaalsContact O-C 3.32Å; I114-E255 VanDerWaalsContact O-CA 3.32Å; I114-E255 WeakPolarHBondContact O-CA 3.27Å; I114-E255 WeakPolarHBondContact O-CG 3.29Å; Y116-E255 HydrophobicContact CD1-CB 4Å; Y116-E255 HydrophobicContact CD1-CG 4.02Å; Y116-E255 WeakPolarHBondContact CD1-OE1 3.37Å; Y116-E255 WeakPolarHBondContact CD1-OE2 3.36Å; Y116-E255 HydrophobicContact CE1-CB 4.23Å; Y116-E255 HydrophobicContact CE1-CG 4.32Å; Y116-E255 WeakPolarHBondContact CE1-OE2 3.29Å; Y116-E255 PolarHBondContact N-OE1 2.9Å; E255-S264 CarbonylContact C-O 3.48Å; E255-S264 PolarHBondContact N-O 2.9Å; E255-S264 CarbonylContact O-C 3.55Å; E255-S264 WeakPolarHBondContact O-CA 3.13Å; E255-S264 VanDerWaalsContact O-CB 3.25Å; E255-S264 WeakPolarHBondContact O-CB 3.32Å; E255-S264 PolarHBondContact O-N 2.97Å; E255-S264 PolarHBondContact O-OG 2.95Å |
| 256 | I | 26.8 | Very low | 31 | Very low | 0 Ų | 0 | 50 Ų | 50 | 0% | 0 | 25% | 0.253 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -117.5 | 131.1 | 177.6 | 10.3 | 159.8 | 0 | 0 | 0 | 110.7 | F111 N113 I114 S260 | F111-I256 HydrophobicContact CD2-CD1 4.34Å; N113-I256 CarbonylContact C-O 3.46Å; N113-I256 VanDerWaalsContact CA-O 3.22Å; N113-I256 WeakPolarHBondContact CA-O 3.45Å; N113-I256 VanDerWaalsContact N-CG2 3.28Å; I114-I256 CarbonylContact C-O 3.53Å; I114-I256 HydrophobicContact CB-CD1 4.13Å; I114-I256 HydrophobicContact CB-CG1 3.71Å; I114-I256 HydrophobicContact CD1-CD1 3.53Å; I114-I256 HydrophobicContact CD1-CG1 3.67Å; I114-I256 HydrophobicContact CG1-CD1 3.49Å; I114-I256 VanDerWaalsContact CG1-CD1 3.49Å; I114-I256 HydrophobicContact CG1-CG1 3.63Å; I114-I256 PolarHBondContact N-O 3.14Å; I114-I256 CarbonylContact O-C 3.51Å; I114-I256 PolarHBondContact O-N 3.01Å; I256-S260 VanDerWaalsContact CG2-O 3.25Å; I256-S260 WeakPolarHBondContact CG2-O 3.43Å |
| 257 | Q | 27.3 | Very low | 31.9 | Very low | 88 Ų | 88 | 50.1 Ų | 50.1 | 41% | 0.411 | 25% | 0.252 | S | S | . | . | trans | -72.9 | 150.5 | -172.7 | -63.6 | 170.9 | -11.8 | 0 | 0 | 113.3 | N113 R259 S260 H329 | N113-Q257 PolarHBondContact OD1-O 3.2Å; Q257-R259 PolarHBondContact O-N 2.83Å; Q257-S260 VanDerWaalsContact O-CB 3.31Å; Q257-S260 WeakPolarHBondContact O-CB 3.36Å; Q257-S260 PolarHBondContact O-N 2.81Å; Q257-H329 PolarHBondContact NE2-NE2 3Å | ||
| 258 | P | 26.5 | Very low | 32.7 | Very low | 67 Ų | 67 | 53.3 Ų | 53.3 | 44% | 0.435 | 28% | 0.276 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -68.3 | 5.7 | -160.9 | -23.9 | 36.7 | 0 | 0 | 0 | 119.2 | R115 | R115-P258 HydrophobicContact CG-CG 4.34Š|
| 259 | R | 29.8 | Very low | 33.8 | Very low | 254 Ų | 254 | 51.8 Ų | 51.8 | 96% | 0.958 | 27% | 0.267 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -147.9 | 33.7 | -178.2 | -66.8 | -171.9 | 173.8 | 172.3 | -3 | 110.3 | Q257 | Q257-R259 PolarHBondContact O-N 2.83Š|
| 260 | S | 37 | Very low | 34.9 | Very low | 26 Ų | 26 | 53.3 Ų | 53.3 | 18% | 0.182 | 27% | 0.271 | C | S | . | . | trans | -144.1 | 123.6 | -161 | -160.4 | 0 | 0 | 0 | 0 | 112 | I256 Q257 K262 R263 | I256-S260 VanDerWaalsContact CG2-O 3.25Å; I256-S260 WeakPolarHBondContact CG2-O 3.43Å; Q257-S260 VanDerWaalsContact O-CB 3.31Å; Q257-S260 WeakPolarHBondContact O-CB 3.36Å; Q257-S260 PolarHBondContact O-N 2.81Å; S260-K262 PolarHBondContact O-N 2.81Å; S260-K262 VanDerWaalsContact O-N 3.16Å; S260-K262 VanDerWaalsContact OG-CB 3.29Å; S260-K262 WeakPolarHBondContact OG-CB 3.35Å; S260-K262 VanDerWaalsContact OG-CG 3.31Å; S260-K262 WeakPolarHBondContact OG-CG 3.45Å; S260-K262 PolarHBondContact OG-N 2.84Å; S260-R263 PolarHBondContact O-NH1 2.91Å | ||
| 261 | S | 40.1 | Very low | 36.1 | Very low | 82 Ų | 82 | 54.7 Ų | 54.7 | 57% | 0.573 | 28% | 0.279 | S | S | * | . | S | Bend | trans | -60.6 | -17.6 | 164.1 | 53.8 | 0 | 0 | 0 | 0 | 112 | R263 | S261-R263 VanDerWaalsContact C-NH1 3.29Å; S261-R263 PolarHBondContact O-N 3.31Å; S261-R263 PolarHBondContact O-NH1 3.32Å |
| 262 | K | 39.6 | Very low | 37.5 | Very low | 75 Ų | 75 | 60.3 Ų | 60.3 | 33% | 0.326 | 30% | 0.301 | S | S | . | . | trans | -72.7 | 102.1 | -174.6 | -48.7 | -173.2 | 173.3 | 170.8 | 0 | 111 | S260 S264 H329 L330 | S260-K262 PolarHBondContact O-N 2.81Å; S260-K262 VanDerWaalsContact O-N 3.16Å; S260-K262 VanDerWaalsContact OG-CB 3.29Å; S260-K262 WeakPolarHBondContact OG-CB 3.35Å; S260-K262 VanDerWaalsContact OG-CG 3.31Å; S260-K262 WeakPolarHBondContact OG-CG 3.45Å; S260-K262 PolarHBondContact OG-N 2.84Å; K262-S264 PolarHBondContact O-N 3.07Å; K262-H329 HydrophobicContact CB-CB 4.37Å; K262-H329 HydrophobicContact CD-CB 4.36Å; K262-L330 WeakPolarHBondContact CB-O 3.38Å; K262-L330 WeakPolarHBondContact CD-O 3.46Å; K262-L330 WeakPolarHBondContact CG-O 3.42Å | ||
| 263 | R | 41.7 | Very low | 38.6 | Very low | 31 Ų | 31 | 63.7 Ų | 63.7 | 12% | 0.117 | 32% | 0.315 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -58.8 | 125.2 | 159.2 | -48.8 | -53.5 | 169 | -119.9 | 21.7 | 107.7 | F111 S260 S261 W317 L330 | F111-R263 PolarHBondContact O-NH2 3.18Å; S260-R263 PolarHBondContact O-NH1 2.91Å; S261-R263 VanDerWaalsContact C-NH1 3.29Å; S261-R263 PolarHBondContact O-N 3.31Å; S261-R263 PolarHBondContact O-NH1 3.32Å; R263-W317 HydrophobicContact CB-CH2 4.29Å; R263-W317 WeakPolarHBondContact O-CZ3 3.13Å; R263-L330 PolarHBondContact O-N 2.79Å |
| 264 | S | 41.3 | Very low | 39.9 | Very low | 5 Ų | 5 | 64.9 Ų | 64.9 | 4% | 0.035 | 32% | 0.319 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.1 | 166.2 | 167.6 | 42.1 | 0 | 0 | 0 | 0 | 111.8 | E255 K262 L328 H329 | E255-S264 CarbonylContact C-O 3.48Å; E255-S264 PolarHBondContact N-O 2.9Å; E255-S264 CarbonylContact O-C 3.55Å; E255-S264 WeakPolarHBondContact O-CA 3.13Å; E255-S264 VanDerWaalsContact O-CB 3.25Å; E255-S264 WeakPolarHBondContact O-CB 3.32Å; E255-S264 PolarHBondContact O-N 2.97Å; E255-S264 PolarHBondContact O-OG 2.95Å; K262-S264 PolarHBondContact O-N 3.07Å; S264-L328 VanDerWaalsContact CA-O 3.25Å; S264-L328 WeakPolarHBondContact CA-O 3.49Å; S264-H329 WeakPolarHBondContact CB-CE1 3.42Å; S264-H329 PolarHBondContact OG-CE1 2.86Å |
| 265 | I | 44 | Very low | 40.8 | Very low | 33 Ų | 33 | 63.5 Ų | 63.5 | 17% | 0.169 | 31% | 0.309 | C | S | . | . | trans | -150.5 | 122.7 | 168.5 | -175.1 | 171.9 | 0 | 0 | 0 | 108.3 | F244 T254 I267 I326 | F244-I265 HydrophobicContact CD1-CD1 4.33Å; F244-I265 HydrophobicContact CE1-CD1 3.36Å; F244-I265 HydrophobicContact CE2-CD1 3.9Å; F244-I265 HydrophobicContact CZ-CD1 3.1Å; T254-I265 HydrophobicContact CG2-CD1 4.29Å; I265-I267 HydrophobicContact CD1-CG1 4.43Å; I265-I267 HydrophobicContact CG1-CG1 4.19Å; I265-I267 HydrophobicContact CG2-CD1 4.35Å; I265-I267 HydrophobicContact CG2-CG1 4.25Å; I265-I326 VanDerWaalsContact O-O 3.14Å | ||
| 266 | T | 41.3 | Very low | 41.7 | Very low | 19 Ų | 19 | 63.8 Ų | 63.8 | 12% | 0.117 | 31% | 0.309 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -80.4 | 117.6 | 169.1 | -59.5 | 0 | 0 | 0 | 0 | 108.7 | Y116 Q325 | Y116-T266 WeakPolarHBondContact OH-CB 3.4Å; Y116-T266 VanDerWaalsContact OH-CG2 3.3Å; Y116-T266 WeakPolarHBondContact OH-CG2 3.23Å; Y116-T266 PolarHBondContact OH-OG1 2.83Å; Y116-T266 VanDerWaalsContact OH-OG1 3.09Å; T266-Q325 HydrophobicContact CG2-CB 4.11Å; T266-Q325 HydrophobicContact CG2-CG 3.92Å |
| 267 | I | 44 | Very low | 42.7 | Very low | 5 Ų | 5 | 64 Ų | 64 | 3% | 0.026 | 31% | 0.31 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.5 | 121.4 | 175.5 | -55.2 | -174.9 | 0 | 0 | 0 | 108.6 | I242 I265 V269 V277 I326 | I242-I267 HydrophobicContact CD1-CG2 3.28Å; I265-I267 HydrophobicContact CD1-CG1 4.43Å; I265-I267 HydrophobicContact CG1-CG1 4.19Å; I265-I267 HydrophobicContact CG2-CD1 4.35Å; I265-I267 HydrophobicContact CG2-CG1 4.25Å; I267-V269 HydrophobicContact CB-CG1 4.29Å; I267-V269 HydrophobicContact CG2-CG1 3.81Å; I267-V269 WeakPolarHBondContact O-CG1 3.15Å; I267-V269 WeakPolarHBondContact O-CG2 3.39Å; I267-V269 PolarHBondContact O-N 2.98Å; I267-V277 HydrophobicContact CD1-CG1 4.31Å; I267-V277 HydrophobicContact CD1-CG2 3.54Å; I267-I326 PolarHBondContact N-O 3Å; I267-I326 VanDerWaalsContact N-O 3.13Å |
| 268 | P | 42 | Very low | 43.6 | Very low | 107 Ų | 107 | 59.9 Ų | 59.9 | 70% | 0.695 | 29% | 0.291 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -74.7 | 124.4 | 176.9 | 29.4 | -33.5 | 0 | 0 | 0 | 110.6 | ||
| 269 | V | 48.7 | Very low | 44.5 | Very low | 7 Ų | 7 | 59.3 Ų | 59.3 | 4% | 0.042 | 29% | 0.286 | C | S | . | . | trans | -145 | 137.7 | -159.7 | -76.2 | 0 | 0 | 0 | 0 | 110.6 | I267 Y275 F295 I297 N324 I326 | I267-V269 HydrophobicContact CB-CG1 4.29Å; I267-V269 HydrophobicContact CG2-CG1 3.81Å; I267-V269 WeakPolarHBondContact O-CG1 3.15Å; I267-V269 WeakPolarHBondContact O-CG2 3.39Å; I267-V269 PolarHBondContact O-N 2.98Å; V269-Y275 HydrophobicContact CB-CD2 4.45Å; V269-Y275 HydrophobicContact CB-CE1 4.44Å; V269-Y275 HydrophobicContact CB-CE2 4.05Å; V269-Y275 HydrophobicContact CG1-CD1 3.97Å; V269-Y275 HydrophobicContact CG1-CD2 4.12Å; V269-Y275 HydrophobicContact CG1-CE1 3.99Å; V269-Y275 HydrophobicContact CG1-CE2 4.13Å; V269-Y275 HydrophobicContact CG1-CG 4.08Å; V269-F295 HydrophobicContact CG1-CE2 3.76Å; V269-F295 HydrophobicContact CG1-CZ 3.75Å; V269-I297 HydrophobicContact CB-CD1 3.5Å; V269-I297 VanDerWaalsContact CB-CD1 3.5Å; V269-I297 HydrophobicContact CG1-CD1 4.25Å; V269-I297 HydrophobicContact CG2-CD1 3.12Å; V269-N324 VanDerWaalsContact CG2-C 3.4Å; V269-N324 WeakPolarHBondContact CG2-O 3.25Å; V269-N324 PolarHBondContact N-O 2.9Å; V269-N324 CarbonylContact O-C 3.32Å; V269-N324 WeakPolarHBondContact O-CA 3.3Å; V269-N324 WeakPolarHBondContact O-CB 3.19Å; V269-N324 PolarHBondContact O-OD1 2.77Å; V269-I326 HydrophobicContact CG2-CG1 4.45Å | ||
| 270 | Q | 45.5 | Very low | 45.1 | Very low | 110 Ų | 110 | 47.5 Ų | 47.5 | 51% | 0.514 | 24% | 0.243 | S | C | . | . | trans | -99.5 | 135.8 | -179.2 | -60.4 | 179.6 | -34.7 | 0 | 0 | 109.5 | K273 Y275 | Q270-K273 HydrophobicContact CB-CD 4.26Å; Q270-K273 PolarHBondContact O-N 3.2Å; Q270-Y275 WeakPolarHBondContact CB-OH 3.41Å; Q270-Y275 PolarHBondContact N-OH 2.89Å | ||
| 271 | L | 48.7 | Very low | 45.2 | Very low | 52 Ų | 52 | 50.3 Ų | 50.3 | 27% | 0.272 | 25% | 0.253 | S | S | . | . | T | Hydrogen-bonded Turn | trans | -48 | 150.8 | 176.1 | -53.8 | -173.7 | 0 | 0 | 0 | 112.6 | K273 I297 E300 N324 | L271-K273 PolarHBondContact O-N 2.85Å; L271-I297 HydrophobicContact CD2-CG2 3.73Å; L271-E300 HydrophobicContact CD1-CG 4.31Å; L271-N324 WeakPolarHBondContact CD2-OD1 3.48Å; L271-N324 WeakPolarHBondContact CG-OD1 3.33Å; L271-N324 PolarHBondContact N-OD1 2.76Å |
| 272 | K | 54.8 | Low | 45.1 | Very low | 137 Ų | 137 | 48.5 Ų | 48.5 | 60% | 0.596 | 23% | 0.234 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 66.3 | -16.9 | 175.6 | -50.4 | 175.6 | -176.5 | 176.4 | 0 | 116.1 | R296 I297 | K272-R296 PolarHBondContact O-NE 3.42Å; K272-R296 PolarHBondContact O-NH2 3.03Å; K272-I297 WeakPolarHBondContact CA-O 3.26Å; K272-I297 PolarHBondContact N-O 2.87Å |
| 273 | K | 50.1 | Low | 44.9 | Very low | 96 Ų | 96 | 46.5 Ų | 46.5 | 42% | 0.417 | 23% | 0.229 | S | C | . | . | trans | -77.2 | 155.3 | 176.1 | -74.4 | -169.8 | 178.1 | 175 | 0 | 113.1 | Q270 L271 Y275 R296 | Q270-K273 HydrophobicContact CB-CD 4.26Å; Q270-K273 PolarHBondContact O-N 3.2Å; L271-K273 PolarHBondContact O-N 2.85Å; K273-Y275 HydrophobicContact CB-CE2 3.63Å; K273-R296 WeakPolarHBondContact O-CG 3.19Å | ||
| 274 | K | 52.5 | Low | 44.5 | Very low | 93 Ų | 93 | 50 Ų | 50 | 40% | 0.404 | 25% | 0.251 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -91.9 | 141.6 | 169.7 | -70.9 | -176 | 178.2 | 179.5 | 0 | 110.2 | F295 R296 | K274-F295 WeakPolarHBondContact CA-O 3.41Å; K274-R296 HydrophobicContact CG-CG 4.49Å |
| 275 | Y | 46.5 | Very low | 44.2 | Very low | 10 Ų | 10 | 51.4 Ų | 51.4 | 4% | 0.039 | 27% | 0.266 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126.3 | 145.4 | 179.1 | -70.6 | -86.3 | 0 | 0 | 0 | 110 | V269 Q270 K273 D294 F295 | V269-Y275 HydrophobicContact CB-CD2 4.45Å; V269-Y275 HydrophobicContact CB-CE1 4.44Å; V269-Y275 HydrophobicContact CB-CE2 4.05Å; V269-Y275 HydrophobicContact CG1-CD1 3.97Å; V269-Y275 HydrophobicContact CG1-CD2 4.12Å; V269-Y275 HydrophobicContact CG1-CE1 3.99Å; V269-Y275 HydrophobicContact CG1-CE2 4.13Å; V269-Y275 HydrophobicContact CG1-CG 4.08Å; Q270-Y275 WeakPolarHBondContact CB-OH 3.41Å; Q270-Y275 PolarHBondContact N-OH 2.89Å; K273-Y275 HydrophobicContact CB-CE2 3.63Å; Y275-D294 WeakPolarHBondContact O-CA 3.3Å; Y275-F295 HydrophobicContact CD1-CZ 4.45Å; Y275-F295 HydrophobicContact CD2-CD2 4.11Å; Y275-F295 AromaticContact CD2-CE2 3.56Å; Y275-F295 HydrophobicContact CD2-CE2 3.56Å; Y275-F295 HydrophobicContact CD2-CZ 4.24Å; Y275-F295 HydrophobicContact CG-CD2 4.27Å; Y275-F295 AromaticContact CG-CE2 3.56Å; Y275-F295 HydrophobicContact CG-CE2 3.56Å; Y275-F295 AromaticContact CG-CZ 3.75Å; Y275-F295 HydrophobicContact CG-CZ 3.75Å; Y275-F295 PolarHBondContact N-O 2.93Å; Y275-F295 PolarHBondContact O-N 2.96Å |
| 276 | R | 47.7 | Very low | 43.7 | Very low | 43 Ų | 43 | 55.2 Ų | 55.2 | 16% | 0.162 | 28% | 0.281 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -126 | 123.5 | 172.3 | 176.8 | 164.9 | -74.2 | -179.1 | -7.4 | 108.7 | I203 S240 V241 I242 I278 V292 I293 D294 | I203-R276 VanDerWaalsContact CG2-NH1 3.32Å; S240-R276 PolarHBondContact O-N 2.55Å; S240-R276 VanDerWaalsContact O-O 3.06Å; V241-R276 CarbonylContact C-O 3.58Å; V241-R276 VanDerWaalsContact CA-O 3.25Å; V241-R276 WeakPolarHBondContact CA-O 3.47Å; V241-R276 HydrophobicContact CG2-CB 4.34Å; I242-R276 PolarHBondContact N-O 3.15Å; R276-I278 HydrophobicContact CG-CG1 4.17Å; R276-V292 HydrophobicContact CG-CG1 3.83Å; R276-I293 CarbonylContact C-O 3.57Å; R276-I293 WeakPolarHBondContact CA-O 3.43Å; R276-D294 WeakPolarHBondContact CB-OD1 3.41Å; R276-D294 WeakPolarHBondContact CG-OD1 3.37Å; R276-D294 IonicContact CZ-OD1 2.8Å; R276-D294 IonicContact CZ-OD2 2.71Å; R276-D294 IonicContact NE-OD1 3.59Å; R276-D294 PolarHBondContact NE-OD1 2.91Å; R276-D294 IonicContact NE-OD2 2.84Å; R276-D294 IonicContact NH2-OD1 2.63Å; R276-D294 PolarHBondContact NH2-OD1 2.86Å; R276-D294 IonicContact NH2-OD2 2.91Å; R276-D294 PolarHBondContact NH2-OD2 3.25Å |
| 277 | V | 46.7 | Very low | 43.4 | Very low | 3 Ų | 3 | 55.6 Ų | 55.6 | 2% | 0.018 | 28% | 0.284 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -109.9 | 141 | 173.9 | -175.1 | 0 | 0 | 0 | 0 | 108.4 | I242 F244 I267 V279 V292 I293 F295 | I242-V277 CarbonylContact O-C 3.57Å; I242-V277 WeakPolarHBondContact O-CA 3.15Å; F244-V277 HydrophobicContact CD2-CG1 4.19Å; F244-V277 HydrophobicContact CE2-CG1 3.87Å; I267-V277 HydrophobicContact CD1-CG1 4.31Å; I267-V277 HydrophobicContact CD1-CG2 3.54Å; V277-V279 HydrophobicContact CG1-CG2 3.83Å; V277-V292 CarbonylContact O-C 3.01Å; V277-V292 VanDerWaalsContact O-CA 3.29Å; V277-V292 WeakPolarHBondContact O-CA 3.24Å; V277-I293 HydrophobicContact CB-CB 4.28Å; V277-I293 PolarHBondContact N-O 2.82Å; V277-I293 PolarHBondContact O-N 2.79Å; V277-F295 HydrophobicContact CG2-CD1 4.5Å; V277-F295 HydrophobicContact CG2-CE1 3.72Å |
| 278 | I | 47.3 | Very low | 43.3 | Very low | 3 Ų | 3 | 55.8 Ų | 55.8 | 2% | 0.015 | 29% | 0.285 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -129.3 | 94.5 | -175.2 | -60.2 | -169.3 | 0 | 0 | 0 | 106.6 | V201 I203 V241 I242 I243 F244 R276 P290 I291 V292 | V201-I278 HydrophobicContact CG1-CG2 4.33Å; I203-I278 HydrophobicContact CD1-CD1 4.19Å; V241-I278 HydrophobicContact CG1-CD1 3.46Å; V241-I278 VanDerWaalsContact CG1-CD1 3.46Å; V241-I278 HydrophobicContact CG1-CG1 4.06Å; I242-I278 PolarHBondContact O-N 3.29Å; I243-I278 CarbonylContact C-O 3.54Å; I243-I278 VanDerWaalsContact CA-O 3.27Å; I243-I278 WeakPolarHBondContact CA-O 3.23Å; I243-I278 HydrophobicContact CB-CB 4.38Å; I243-I278 HydrophobicContact CG1-CB 4.02Å; I243-I278 HydrophobicContact CG1-CD1 4.3Å; I243-I278 HydrophobicContact CG1-CG2 4.31Å; I243-I278 HydrophobicContact CG2-CB 4.35Å; I243-I278 HydrophobicContact CG2-CG2 4.05Å; F244-I278 PolarHBondContact N-O 2.93Å; R276-I278 HydrophobicContact CG-CG1 4.17Å; I278-P290 HydrophobicContact CG2-CB 3.43Å; I278-P290 VanDerWaalsContact CG2-CB 3.43Å; I278-P290 HydrophobicContact CG2-CG 4.31Å; I278-I291 CarbonylContact C-O 3.54Å; I278-I291 VanDerWaalsContact CA-O 3.27Å; I278-I291 WeakPolarHBondContact CA-O 3.44Å; I278-V292 HydrophobicContact CG1-CG2 4.45Å |
| 279 | V | 44.6 | Very low | 43 | Very low | 55 Ų | 55 | 55.4 Ų | 55.4 | 33% | 0.333 | 27% | 0.27 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -96.4 | 102 | -179.2 | -169.5 | 0 | 0 | 0 | 0 | 109.3 | F244 V277 P290 I291 | F244-V279 HydrophobicContact CB-CG1 4.3Å; F244-V279 HydrophobicContact CD2-CG2 4.16Å; V277-V279 HydrophobicContact CG1-CG2 3.83Å; V279-P290 CarbonylContact O-C 3.53Å; V279-P290 WeakPolarHBondContact O-CA 3.31Å; V279-I291 HydrophobicContact CB-CB 4.28Å; V279-I291 HydrophobicContact CB-CD1 4.49Å; V279-I291 PolarHBondContact N-O 3.07Å; V279-I291 PolarHBondContact O-N 2.9Å |
| 280 | A | 42.6 | Very low | 42.7 | Very low | 6 Ų | 6 | 55.6 Ų | 55.6 | 5% | 0.05 | 27% | 0.271 | C | S | . | . | trans | -106.5 | 161.8 | 165.8 | 0 | 0 | 0 | 0 | 0 | 110.8 | F244 H245 P290 | F244-A280 CarbonylContact C-O 2.84Å; F244-A280 VanDerWaalsContact C-O 3.23Å; F244-A280 CarbonylContact O-C 3.53Å; F244-A280 WeakPolarHBondContact O-CA 3.46Å; F244-A280 WeakPolarHBondContact O-CB 3.46Å; F244-A280 PolarHBondContact O-N 3.39Å; H245-A280 CarbonylContact C-O 3.58Å; H245-A280 VanDerWaalsContact CA-O 3.22Å; H245-A280 WeakPolarHBondContact CA-O 3.38Å; H245-A280 PolarHBondContact N-O 2.71Å; A280-P290 HydrophobicContact CB-CB 3.89Å; A280-P290 HydrophobicContact CB-CG 4.48Å | ||
| 281 | Q | 38.8 | Very low | 42.4 | Very low | 84 Ų | 84 | 52.3 Ų | 52.3 | 39% | 0.393 | 26% | 0.257 | S | S | . | . | trans | -128.7 | 171.1 | 174.3 | -174.9 | 170.8 | -17.3 | 0 | 0 | 107 | D288 | Q281-D288 HydrophobicContact CB-CB 3.95Å; Q281-D288 WeakPolarHBondContact O-CA 3.34Å; Q281-D288 WeakPolarHBondContact O-CB 3.45Å; Q281-D288 PolarHBondContact O-N 2.92Å | ||
| 282 | Y | 37.9 | Very low | 42.2 | Very low | 45 Ų | 45 | 52 Ų | 52 | 18% | 0.176 | 26% | 0.256 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -135.6 | 171.9 | 172.6 | -70.9 | -122.2 | 0 | 0 | 0 | 108.2 | T199 H245 G246 L247 V248 K286 P287 | T199-Y282 PolarHBondContact OG1-OH 3.29Å; H245-Y282 HydrophobicContact CB-CD2 3.88Å; H245-Y282 HydrophobicContact CB-CE2 3.55Å; H245-Y282 AromaticContact CD2-CE2 3.56Å; H245-Y282 AromaticContact CG-CE2 3.6Å; G246-Y282 CarbonylContact O-C 3.34Å; G246-Y282 VanDerWaalsContact O-CA 3.28Å; G246-Y282 WeakPolarHBondContact O-CA 3.18Å; G246-Y282 VanDerWaalsContact O-CB 3.28Å; G246-Y282 WeakPolarHBondContact O-CB 3.27Å; G246-Y282 PolarHBondContact O-N 3.15Å; G246-Y282 VanDerWaalsContact O-O 3.09Å; L247-Y282 VanDerWaalsContact C-CB 3.43Å; L247-Y282 WeakPolarHBondContact O-CB 3.38Å; V248-Y282 HydrophobicContact CG2-CD1 3.75Å; V248-Y282 HydrophobicContact CG2-CE1 4.16Å; Y282-K286 CarbonylContact C-O 3.41Å; Y282-K286 WeakPolarHBondContact CA-O 3.39Å; Y282-K286 VanDerWaalsContact CB-O 3.3Å; Y282-K286 WeakPolarHBondContact CB-O 3.34Å; Y282-P287 HydrophobicContact CD1-CB 3.8Å; Y282-P287 HydrophobicContact CD2-CB 4.48Å; Y282-P287 HydrophobicContact CE1-CB 3.71Å; Y282-P287 HydrophobicContact CE2-CB 4.35Å; Y282-P287 HydrophobicContact CG-CB 4.19Å |
| 283 | S | 35.8 | Very low | 41.7 | Very low | 32 Ų | 32 | 46.1 Ų | 46.1 | 22% | 0.224 | 23% | 0.232 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -159.3 | 139.7 | 161.5 | -165.6 | 0 | 0 | 0 | 0 | 108.2 | G285 K286 | S283-G285 VanDerWaalsContact C-N 3.25Å; S283-G285 PolarHBondContact O-N 3.41Å; S283-G285 VanDerWaalsContact O-N 3.14Å; S283-K286 PolarHBondContact N-O 2.98Å; S283-K286 WeakPolarHBondContact O-CA 3.4Å; S283-K286 WeakPolarHBondContact O-CB 3.46Å; S283-K286 PolarHBondContact O-N 3.49Å |
| 284 | D | 34.8 | Very low | 41.6 | Very low | 106 Ų | 106 | 45.6 Ų | 45.6 | 57% | 0.567 | 23% | 0.233 | S | C | * | . | T | Hydrogen-bonded Turn | trans | 52 | 40 | 172.4 | -44.5 | -59.9 | 0 | 0 | 0 | 114.2 | K286 | D284-K286 PolarHBondContact O-N 2.96Å; D284-K286 VanDerWaalsContact O-N 3.13Å |
| 285 | G | 33 | Very low | 41.4 | Very low | 34 Ų | 34 | 42.6 Ų | 42.6 | 35% | 0.351 | 22% | 0.22 | S | C | . | . | T | Hydrogen-bonded Turn | trans | 75.1 | -8 | -176.4 | 0 | 0 | 0 | 0 | 0 | 115.2 | S283 | S283-G285 VanDerWaalsContact C-N 3.25Å; S283-G285 PolarHBondContact O-N 3.41Å; S283-G285 VanDerWaalsContact O-N 3.14Å |
| 286 | K | 33.8 | Very low | 41.8 | Very low | 112 Ų | 112 | 50 Ų | 50 | 49% | 0.487 | 25% | 0.248 | S | C | . | . | E | Extended strand (participates in β ladder) | trans | -94.5 | 150.4 | 177.3 | -60.5 | 170.8 | -175.8 | 167.4 | 0 | 110.8 | Y282 S283 D284 | Y282-K286 CarbonylContact C-O 3.41Å; Y282-K286 WeakPolarHBondContact CA-O 3.39Å; Y282-K286 VanDerWaalsContact CB-O 3.3Å; Y282-K286 WeakPolarHBondContact CB-O 3.34Å; S283-K286 PolarHBondContact N-O 2.98Å; S283-K286 WeakPolarHBondContact O-CA 3.4Å; S283-K286 WeakPolarHBondContact O-CB 3.46Å; S283-K286 PolarHBondContact O-N 3.49Å; D284-K286 PolarHBondContact O-N 2.96Å; D284-K286 VanDerWaalsContact O-N 3.13Å |
| 287 | P | 36.5 | Very low | 41.9 | Very low | 27 Ų | 27 | 48.7 Ų | 48.7 | 18% | 0.175 | 24% | 0.244 | C | C | . | . | E | Extended strand (participates in β ladder) | trans | -109.1 | 150.7 | -174.5 | 38.3 | -33.4 | 0 | 0 | 0 | 115.6 | K29 T199 Y282 | K29-P287 VanDerWaalsContact CE-O 3.29Å; K29-P287 WeakPolarHBondContact CE-O 2.83Å; K29-P287 PolarHBondContact NZ-O 2.88Å; T199-P287 VanDerWaalsContact CA-CG 3.49Å; T199-P287 HydrophobicContact CG2-CB 3.65Å; T199-P287 HydrophobicContact CG2-CG 3.96Å; T199-P287 WeakPolarHBondContact OG1-CB 3.33Å; T199-P287 WeakPolarHBondContact OG1-CG 3.38Å; Y282-P287 HydrophobicContact CD1-CB 3.8Å; Y282-P287 HydrophobicContact CD2-CB 4.48Å; Y282-P287 HydrophobicContact CE1-CB 3.71Å; Y282-P287 HydrophobicContact CE2-CB 4.35Å; Y282-P287 HydrophobicContact CG-CB 4.19Å |
| 288 | D | 40.8 | Very low | 42.1 | Very low | 10 Ų | 10 | 50.9 Ų | 50.9 | 5% | 0.053 | 26% | 0.258 | C | S | . | . | P | Polyproline II helix | trans | -85.3 | 157 | 170.6 | -159.8 | 22 | 0 | 0 | 0 | 113.9 | K29 Q281 P290 K313 | K29-D288 WeakPolarHBondContact CE-OD1 3.39Å; K29-D288 VanDerWaalsContact NZ-CA 3.35Å; K29-D288 IonicContact NZ-OD1 2.76Å; K29-D288 PolarHBondContact NZ-OD1 3.35Å; Q281-D288 HydrophobicContact CB-CB 3.95Å; Q281-D288 WeakPolarHBondContact O-CA 3.34Å; Q281-D288 WeakPolarHBondContact O-CB 3.45Å; Q281-D288 PolarHBondContact O-N 2.92Å; D288-P290 WeakPolarHBondContact O-CD 3.15Å; D288-K313 IonicContact OD2-NZ 2.78Å; D288-K313 PolarHBondContact OD2-NZ 2.99Å |
| 289 | W | 36.6 | Very low | 42.1 | Very low | 99 Ų | 99 | 53.1 Ų | 53.1 | 38% | 0.375 | 27% | 0.274 | S | S | . | . | P | Polyproline II helix | trans | -65.5 | 121.5 | 174.9 | -76.2 | 111.5 | 0 | 0 | 0 | 110 | L200 K202 I291 | L200-W289 HydrophobicContact CB-CH2 4.42Å; L200-W289 HydrophobicContact CB-CZ3 3.97Å; K202-W289 HydrophobicContact CB-CE3 3.81Å; K202-W289 HydrophobicContact CB-CZ3 3.78Å; K202-W289 HydrophobicContact CD-CE3 3.95Å; K202-W289 HydrophobicContact CD-CH2 4.31Å; K202-W289 HydrophobicContact CD-CZ3 3.7Å; K202-W289 HydrophobicContact CG-CE3 4.43Å; K202-W289 HydrophobicContact CG-CZ3 4.09Å; W289-I291 PolarHBondContact O-N 3.16Å |
| 290 | P | 42.3 | Very low | 42.2 | Very low | 10 Ų | 10 | 57 Ų | 57 | 7% | 0.065 | 29% | 0.288 | C | S | . | . | P | Polyproline II helix | trans | -67 | 127 | 176.6 | 15.2 | -21.1 | 0 | 0 | 0 | 112.6 | V201 I278 V279 A280 D288 | V201-P290 HydrophobicContact CB-CG 4.12Å; V201-P290 HydrophobicContact CG1-CG 3.78Å; V201-P290 HydrophobicContact CG2-CG 4.36Å; I278-P290 HydrophobicContact CG2-CB 3.43Å; I278-P290 VanDerWaalsContact CG2-CB 3.43Å; I278-P290 HydrophobicContact CG2-CG 4.31Å; V279-P290 CarbonylContact O-C 3.53Å; V279-P290 WeakPolarHBondContact O-CA 3.31Å; A280-P290 HydrophobicContact CB-CB 3.89Å; A280-P290 HydrophobicContact CB-CG 4.48Å; D288-P290 WeakPolarHBondContact O-CD 3.15Å |
| 291 | I | 39.6 | Very low | 42.3 | Very low | 42 Ų | 42 | 60.7 Ų | 60.7 | 22% | 0.215 | 33% | 0.327 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -75 | 121.1 | 168 | -64.7 | 148.4 | 0 | 0 | 0 | 108.3 | I278 V279 W289 I293 I312 K313 | I278-I291 CarbonylContact C-O 3.54Å; I278-I291 VanDerWaalsContact CA-O 3.27Å; I278-I291 WeakPolarHBondContact CA-O 3.44Å; V279-I291 HydrophobicContact CB-CB 4.28Å; V279-I291 HydrophobicContact CB-CD1 4.49Å; V279-I291 PolarHBondContact N-O 3.07Å; V279-I291 PolarHBondContact O-N 2.9Å; W289-I291 PolarHBondContact O-N 3.16Å; I291-I293 HydrophobicContact CG2-CD1 4.46Å; I291-I293 HydrophobicContact CG2-CG1 3.98Å; I291-I312 HydrophobicContact CB-CG2 4.36Å; I291-I312 HydrophobicContact CD1-CG2 3.59Å; I291-I312 HydrophobicContact CG1-CG2 3.9Å; I291-I312 HydrophobicContact CG2-CD1 4.37Å; I291-I312 HydrophobicContact CG2-CG1 4.5Å; I291-I312 HydrophobicContact CG2-CG2 3.6Å; I291-K313 HydrophobicContact CD1-CD 4.37Å; I291-K313 HydrophobicContact CD1-CG 4.49Å |
| 292 | V | 42.8 | Very low | 42.4 | Very low | 44 Ų | 44 | 59.1 Ų | 59.1 | 27% | 0.267 | 33% | 0.325 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.8 | 119.2 | 177.1 | -173.8 | 0 | 0 | 0 | 0 | 110.3 | R276 V277 I278 | R276-V292 HydrophobicContact CG-CG1 3.83Å; V277-V292 CarbonylContact O-C 3.01Å; V277-V292 VanDerWaalsContact O-CA 3.29Å; V277-V292 WeakPolarHBondContact O-CA 3.24Å; I278-V292 HydrophobicContact CG1-CG2 4.45Å |
| 293 | I | 44.6 | Very low | 42.4 | Very low | 15 Ų | 15 | 69.1 Ų | 69.1 | 8% | 0.077 | 36% | 0.362 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -114.9 | 117 | 178.2 | -45.5 | 174.2 | 0 | 0 | 0 | 108.5 | R276 V277 I291 I310 I312 L328 | R276-I293 CarbonylContact C-O 3.57Å; R276-I293 WeakPolarHBondContact CA-O 3.43Å; V277-I293 HydrophobicContact CB-CB 4.28Å; V277-I293 PolarHBondContact N-O 2.82Å; V277-I293 PolarHBondContact O-N 2.79Å; I291-I293 HydrophobicContact CG2-CD1 4.46Å; I291-I293 HydrophobicContact CG2-CG1 3.98Å; I293-I310 HydrophobicContact CG2-CD1 4.34Å; I293-I312 HydrophobicContact CD1-CD1 3.69Å; I293-I312 HydrophobicContact CG1-CD1 4.29Å; I293-L328 HydrophobicContact CD1-CD1 3.9Å |
| 294 | D | 49.1 | Very low | 42.5 | Very low | 85 Ų | 85 | 72.1 Ų | 72.1 | 46% | 0.455 | 38% | 0.379 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -101.1 | 130.5 | 171.2 | -73.7 | -32.3 | 0 | 0 | 0 | 110.3 | Y275 R276 | Y275-D294 WeakPolarHBondContact O-CA 3.3Å; R276-D294 WeakPolarHBondContact CB-OD1 3.41Å; R276-D294 WeakPolarHBondContact CG-OD1 3.37Å; R276-D294 IonicContact CZ-OD1 2.8Å; R276-D294 IonicContact CZ-OD2 2.71Å; R276-D294 IonicContact NE-OD1 3.59Å; R276-D294 PolarHBondContact NE-OD1 2.91Å; R276-D294 IonicContact NE-OD2 2.84Å; R276-D294 IonicContact NH2-OD1 2.63Å; R276-D294 PolarHBondContact NH2-OD1 2.86Å; R276-D294 IonicContact NH2-OD2 2.91Å; R276-D294 PolarHBondContact NH2-OD2 3.25Å |
| 295 | F | 48.6 | Very low | 42.9 | Very low | 30 Ų | 30 | 75.3 Ų | 75.3 | 13% | 0.132 | 39% | 0.39 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -143.2 | 165.1 | 176 | 68.4 | -102 | 0 | 0 | 0 | 113.4 | V269 K274 Y275 V277 I297 I326 | V269-F295 HydrophobicContact CG1-CE2 3.76Å; V269-F295 HydrophobicContact CG1-CZ 3.75Å; K274-F295 WeakPolarHBondContact CA-O 3.41Å; Y275-F295 HydrophobicContact CD1-CZ 4.45Å; Y275-F295 HydrophobicContact CD2-CD2 4.11Å; Y275-F295 AromaticContact CD2-CE2 3.56Å; Y275-F295 HydrophobicContact CD2-CE2 3.56Å; Y275-F295 HydrophobicContact CD2-CZ 4.24Å; Y275-F295 HydrophobicContact CG-CD2 4.27Å; Y275-F295 AromaticContact CG-CE2 3.56Å; Y275-F295 HydrophobicContact CG-CE2 3.56Å; Y275-F295 AromaticContact CG-CZ 3.75Å; Y275-F295 HydrophobicContact CG-CZ 3.75Å; Y275-F295 PolarHBondContact N-O 2.93Å; Y275-F295 PolarHBondContact O-N 2.96Å; V277-F295 HydrophobicContact CG2-CD1 4.5Å; V277-F295 HydrophobicContact CG2-CE1 3.72Å; F295-I297 HydrophobicContact CD2-CG1 4.28Å; F295-I297 HydrophobicContact CE2-CD1 4.29Å; F295-I297 HydrophobicContact CE2-CG1 4.29Å; F295-I326 HydrophobicContact CD1-CD1 4.49Å; F295-I326 HydrophobicContact CD2-CD1 3.42Å; F295-I326 VanDerWaalsContact CD2-CD1 3.42Å; F295-I326 HydrophobicContact CE1-CD1 4.45Å; F295-I326 HydrophobicContact CE2-CD1 3.39Å; F295-I326 HydrophobicContact CE2-CG1 4.31Å; F295-I326 HydrophobicContact CG-CD1 4.01Å; F295-I326 HydrophobicContact CZ-CD1 3.94Å |
| 296 | R | 54.1 | Low | 43.4 | Very low | 165 Ų | 165 | 76.1 Ų | 76.1 | 62% | 0.623 | 39% | 0.389 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -142 | 141.1 | 175.7 | -167.1 | -175.5 | -166.4 | -172.5 | 2.2 | 109.1 | K272 K273 K274 | K272-R296 PolarHBondContact O-NE 3.42Å; K272-R296 PolarHBondContact O-NH2 3.03Å; K273-R296 WeakPolarHBondContact O-CG 3.19Å; K274-R296 HydrophobicContact CG-CG 4.49Å |
| 297 | I | 50.5 | Low | 44.2 | Very low | 15 Ų | 15 | 77.3 Ų | 77.3 | 8% | 0.077 | 40% | 0.398 | C | S | . | . | trans | -100.6 | 126.7 | 179.5 | -57.8 | -175.3 | 0 | 0 | 0 | 109.7 | V269 L271 K272 F295 I326 | V269-I297 HydrophobicContact CB-CD1 3.5Å; V269-I297 VanDerWaalsContact CB-CD1 3.5Å; V269-I297 HydrophobicContact CG1-CD1 4.25Å; V269-I297 HydrophobicContact CG2-CD1 3.12Å; L271-I297 HydrophobicContact CD2-CG2 3.73Å; K272-I297 WeakPolarHBondContact CA-O 3.26Å; K272-I297 PolarHBondContact N-O 2.87Å; F295-I297 HydrophobicContact CD2-CG1 4.28Å; F295-I297 HydrophobicContact CE2-CD1 4.29Å; F295-I297 HydrophobicContact CE2-CG1 4.29Å; I297-I326 HydrophobicContact CD1-CD1 3.91Å; I297-I326 HydrophobicContact CD1-CG1 3.8Å; I297-I326 HydrophobicContact CG1-CD1 3.99Å; I297-I326 HydrophobicContact CG1-CG1 4.37Å | ||
| 298 | P | 49.6 | Very low | 44.9 | Very low | 49 Ų | 49 | 80.4 Ų | 80.4 | 32% | 0.318 | 41% | 0.41 | S | S | . | . | trans | -67.5 | 175.3 | 176.1 | 30.5 | -35.5 | 0 | 0 | 0 | 111.4 | C302 V304 | P298-C302 HydrophobicContact CB-CB 4.21Å; P298-V304 HydrophobicContact CB-CB 4.21Å; P298-V304 HydrophobicContact CB-CG2 4.17Å; P298-V304 HydrophobicContact CG-CB 4.43Å | ||
| 299 | C | 47.8 | Very low | 45.4 | Very low | 50 Ų | 50 | 83.5 Ų | 83.5 | 34% | 0.338 | 42% | 0.424 | S | S | . | . | trans | -71.7 | 154 | 170.6 | 19 | 0 | 0 | 0 | 0 | 111.4 | C302 | C299-C302 HydrophobicContact CB-CB 3.94Å; C299-C302 WeakPolarHBondContact CB-SG 3.48Å; C299-C302 VanDerWaalsContact O-CB 3.25Å; C299-C302 WeakPolarHBondContact O-CB 3.33Å; C299-C302 PolarHBondContact O-N 3.05Å; C299-C302 VanDerWaalsContact O-N 3.08Å; C299-C302 WeakPolarHBondContact SG-CB 3.37Å; C299-C302 CovalentContact SG-SG 2.04Å; C299-C302 PolarHBondContact SG-SG 2.74Å | ||
| 300 | E | 45.9 | Very low | 46 | Very low | 136 Ų | 136 | 80.5 Ų | 80.5 | 64% | 0.636 | 42% | 0.415 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -54 | 141.5 | 159.9 | -72.9 | 162.2 | -168.1 | 0 | 0 | 109.6 | L271 C302 | L271-E300 HydrophobicContact CD1-CG 4.31Å; E300-C302 PolarHBondContact O-N 2.92Å; E300-C302 VanDerWaalsContact O-N 3.14Å |
| 301 | G | 46.2 | Very low | 45.9 | Very low | 84 Ų | 84 | 84.8 Ų | 84.8 | 87% | 0.866 | 44% | 0.441 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 74.8 | -17.6 | -172.2 | 0 | 0 | 0 | 0 | 0 | 115.8 | R303 | G301-R303 PolarHBondContact O-N 2.98Å; G301-R303 VanDerWaalsContact O-N 3.08Å |
| 302 | C | 40.1 | Very low | 46.1 | Very low | 51 Ų | 51 | 83.7 Ų | 83.7 | 35% | 0.345 | 44% | 0.435 | S | S | . | . | trans | -79.4 | 96.6 | -178.2 | -63.8 | 0 | 0 | 0 | 0 | 111.2 | P298 C299 E300 V304 | P298-C302 HydrophobicContact CB-CB 4.21Å; C299-C302 HydrophobicContact CB-CB 3.94Å; C299-C302 WeakPolarHBondContact CB-SG 3.48Å; C299-C302 VanDerWaalsContact O-CB 3.25Å; C299-C302 WeakPolarHBondContact O-CB 3.33Å; C299-C302 PolarHBondContact O-N 3.05Å; C299-C302 VanDerWaalsContact O-N 3.08Å; C299-C302 WeakPolarHBondContact SG-CB 3.37Å; C299-C302 CovalentContact SG-SG 2.04Å; C299-C302 PolarHBondContact SG-SG 2.74Å; E300-C302 PolarHBondContact O-N 2.92Å; E300-C302 VanDerWaalsContact O-N 3.14Å; C302-V304 VanDerWaalsContact C-N 3.26Å; C302-V304 HydrophobicContact CB-CG2 4.48Å; C302-V304 PolarHBondContact O-N 3.48Å | ||
| 303 | R | 37.5 | Very low | 46.1 | Very low | 256 Ų | 256 | 85.2 Ų | 85.2 | 97% | 0.966 | 44% | 0.438 | S | S | * | . | trans | -60.4 | 78 | 173.9 | -68.4 | -176 | 179 | 180 | 0.5 | 112.1 | G301 | G301-R303 PolarHBondContact O-N 2.98Å; G301-R303 VanDerWaalsContact O-N 3.08Å | ||
| 304 | V | 38.5 | Very low | 46 | Very low | 94 Ų | 94 | 87.7 Ų | 87.7 | 57% | 0.57 | 47% | 0.468 | S | S | * | . | trans | -116.8 | 127.3 | 173.4 | -176.9 | 0 | 0 | 0 | 0 | 107.4 | P298 C302 P306 | P298-V304 HydrophobicContact CB-CB 4.21Å; P298-V304 HydrophobicContact CB-CG2 4.17Å; P298-V304 HydrophobicContact CG-CB 4.43Å; C302-V304 VanDerWaalsContact C-N 3.26Å; C302-V304 HydrophobicContact CB-CG2 4.48Å; C302-V304 PolarHBondContact O-N 3.48Å; V304-P306 WeakPolarHBondContact O-CD 3.35Å; V304-P306 VanDerWaalsContact O-N 3.17Å | ||
| 305 | H | 43.3 | Very low | 45.8 | Very low | 173 Ų | 173 | 87.5 Ų | 87.5 | 80% | 0.801 | 46% | 0.464 | S | S | * | . | trans | -51.5 | 121.5 | -178.4 | -65.7 | -76.5 | 0 | 0 | 0 | 111 | ||||
| 306 | P | 43.9 | Very low | 45.9 | Very low | 52 Ų | 52 | 92.3 Ų | 92.3 | 34% | 0.338 | 48% | 0.482 | S | S | . | . | trans | -58.4 | 147.1 | 167.1 | -20.6 | 32.9 | 0 | 0 | 0 | 109.3 | V304 H308 | V304-P306 WeakPolarHBondContact O-CD 3.35Å; V304-P306 VanDerWaalsContact O-N 3.17Å; P306-H308 PolarHBondContact O-N 2.86Å | ||
| 307 | M | 50.3 | Low | 45.7 | Very low | 137 Ų | 137 | 86.9 Ų | 86.9 | 68% | 0.675 | 46% | 0.461 | S | S | * | . | trans | -73.7 | 65.6 | 170.5 | -81.1 | -171.4 | 163.1 | 0 | 0 | 109.9 | H309 I310 S319 | M307-H309 PolarHBondContact O-N 2.8Å; M307-I310 HydrophobicContact CB-CG1 4.29Å; M307-S319 PolarHBondContact O-OG 2.82Å; M307-S319 VanDerWaalsContact O-OG 3.05Å | ||
| 308 | H | 51.5 | Low | 46 | Very low | 91 Ų | 91 | 91.5 Ų | 91.5 | 42% | 0.421 | 48% | 0.478 | S | S | . | . | trans | -52.6 | -17.6 | -172 | -71.9 | -52.6 | 0 | 0 | 0 | 114.5 | P306 R318 | P306-H308 PolarHBondContact O-N 2.86Å; H308-R318 VanDerWaalsContact O-CA 3.31Å; H308-R318 WeakPolarHBondContact O-CA 3.39Å | ||
| 309 | H | 51 | Low | 46.4 | Very low | 75 Ų | 75 | 89.4 Ų | 89.4 | 35% | 0.347 | 46% | 0.464 | S | S | . | . | trans | -143 | 113.3 | 176.5 | -58.5 | 104 | 0 | 0 | 0 | 110.5 | M307 R316 W317 K331 | M307-H309 PolarHBondContact O-N 2.8Å; H309-R316 HydrophobicContact CB-CG 3.87Å; H309-R316 PolarHBondContact CD2-NE 2.82Å; H309-R316 PolarHBondContact ND1-NH2 2.95Å; H309-W317 CarbonylContact C-O 3.36Å; H309-W317 VanDerWaalsContact CA-O 3.22Å; H309-W317 WeakPolarHBondContact CA-O 3.09Å; H309-K331 WeakPolarHBondContact NE2-CE 3.3Å; H309-K331 PolarHBondContact NE2-NZ 3Å | ||
| 310 | I | 49.5 | Very low | 46.8 | Very low | 37 Ų | 37 | 90.2 Ų | 90.2 | 19% | 0.19 | 46% | 0.463 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -108 | 117.1 | 171.4 | -52.1 | 179 | 0 | 0 | 0 | 107.8 | I293 M307 I312 W317 L328 | I293-I310 HydrophobicContact CG2-CD1 4.34Å; M307-I310 HydrophobicContact CB-CG1 4.29Å; I310-I312 HydrophobicContact CG2-CD1 4.14Å; I310-I312 HydrophobicContact CG2-CG1 3.9Å; I310-W317 PolarHBondContact N-O 3.31Å; I310-W317 WeakPolarHBondContact O-CB 3.34Å; I310-W317 PolarHBondContact O-N 2.9Å; I310-L328 HydrophobicContact CD1-CD2 3.95Å |
| 311 | T | 38.8 | Very low | 47.4 | Very low | 99 Ų | 99 | 87.5 Ų | 87.5 | 61% | 0.607 | 45% | 0.45 | S | S | * | . | E | Extended strand (participates in β ladder) | trans | -84 | 121.3 | 177.4 | -52.6 | 0 | 0 | 0 | 0 | 110.6 | G314 H315 | T311-G314 WeakPolarHBondContact CG2-O 3.19Å; T311-H315 CarbonylContact C-O 3.41Å; T311-H315 VanDerWaalsContact CA-O 3.3Å; T311-H315 WeakPolarHBondContact CA-O 3.32Å |
| 312 | I | 44.5 | Very low | 47.8 | Very low | 19 Ų | 19 | 88.3 Ų | 88.3 | 10% | 0.097 | 43% | 0.434 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -133 | 120.5 | -176.9 | -57.7 | 177.6 | 0 | 0 | 0 | 107.9 | I291 I293 I310 G314 H315 W317 | I291-I312 HydrophobicContact CB-CG2 4.36Å; I291-I312 HydrophobicContact CD1-CG2 3.59Å; I291-I312 HydrophobicContact CG1-CG2 3.9Å; I291-I312 HydrophobicContact CG2-CD1 4.37Å; I291-I312 HydrophobicContact CG2-CG1 4.5Å; I291-I312 HydrophobicContact CG2-CG2 3.6Å; I293-I312 HydrophobicContact CD1-CD1 3.69Å; I293-I312 HydrophobicContact CG1-CD1 4.29Å; I310-I312 HydrophobicContact CG2-CD1 4.14Å; I310-I312 HydrophobicContact CG2-CG1 3.9Å; I312-G314 VanDerWaalsContact C-N 3.27Å; I312-G314 PolarHBondContact O-N 2.85Å; I312-H315 PolarHBondContact N-O 2.88Å; I312-H315 PolarHBondContact O-N 2.85Å; I312-W317 HydrophobicContact CD1-CD2 4.28Å; I312-W317 HydrophobicContact CD1-CG 4Å; I312-W317 HydrophobicContact CG1-CG 4.46Å |
| 313 | K | 42.9 | Very low | 48.4 | Very low | 76 Ų | 76 | 91.3 Ų | 91.3 | 33% | 0.33 | 45% | 0.447 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 45.5 | 50.3 | -172.8 | -67.2 | -179.8 | 171.5 | -178.7 | 0 | 111.6 | I31 D288 I291 H315 | I31-K313 HydrophobicContact CG2-CD 3.82Å; I31-K313 PolarHBondContact O-NZ 2.85Å; D288-K313 IonicContact OD2-NZ 2.78Å; D288-K313 PolarHBondContact OD2-NZ 2.99Å; I291-K313 HydrophobicContact CD1-CD 4.37Å; I291-K313 HydrophobicContact CD1-CG 4.49Å; K313-H315 PolarHBondContact O-CD2 2.91Å; K313-H315 PolarHBondContact O-N 2.75Å |
| 314 | G | 42.3 | Very low | 49 | Very low | 68 Ų | 68 | 82.3 Ų | 82.3 | 70% | 0.701 | 42% | 0.418 | S | S | * | . | T | Hydrogen-bonded Turn | trans | 75.2 | -35 | -176.2 | 0 | 0 | 0 | 0 | 0 | 115.6 | T311 I312 | T311-G314 WeakPolarHBondContact CG2-O 3.19Å; I312-G314 VanDerWaalsContact C-N 3.27Å; I312-G314 PolarHBondContact O-N 2.85Å |
| 315 | H | 45.9 | Very low | 49.2 | Very low | 81 Ų | 81 | 81 Ų | 81 | 38% | 0.375 | 41% | 0.406 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -69.4 | 145.4 | 179.7 | -52.6 | -80.5 | 0 | 0 | 0 | 113.2 | T32 T311 I312 K313 L330 | T32-H315 WeakPolarHBondContact CG2-NE2 3.43Å; T311-H315 CarbonylContact C-O 3.41Å; T311-H315 VanDerWaalsContact CA-O 3.3Å; T311-H315 WeakPolarHBondContact CA-O 3.32Å; I312-H315 PolarHBondContact N-O 2.88Å; I312-H315 PolarHBondContact O-N 2.85Å; K313-H315 PolarHBondContact O-CD2 2.91Å; K313-H315 PolarHBondContact O-N 2.75Å; H315-L330 HydrophobicContact CB-CD1 3.52Å |
| 316 | R | 49.1 | Very low | 49.5 | Very low | 131 Ų | 131 | 73 Ų | 73 | 49% | 0.494 | 37% | 0.369 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -104.4 | 91.4 | -170.5 | -172.2 | 178.3 | 178.7 | 173.3 | 0.5 | 112 | H309 K331 | H309-R316 HydrophobicContact CB-CG 3.87Å; H309-R316 PolarHBondContact CD2-NE 2.82Å; H309-R316 PolarHBondContact ND1-NH2 2.95Å; R316-K331 HydrophobicContact CG-CD 4.44Å; R316-K331 WeakPolarHBondContact O-CB 3.13Å; R316-K331 WeakPolarHBondContact O-CG 3.49Å |
| 317 | W | 50.6 | Low | 49.8 | Very low | 50 Ų | 50 | 72.9 Ų | 72.9 | 19% | 0.189 | 36% | 0.364 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -76.3 | 129 | -176.6 | -66.2 | 65.7 | 0 | 0 | 0 | 112.3 | R263 H309 I310 I312 L328 H329 L330 | R263-W317 HydrophobicContact CB-CH2 4.29Å; R263-W317 WeakPolarHBondContact O-CZ3 3.13Å; H309-W317 CarbonylContact C-O 3.36Å; H309-W317 VanDerWaalsContact CA-O 3.22Å; H309-W317 WeakPolarHBondContact CA-O 3.09Å; I310-W317 PolarHBondContact N-O 3.31Å; I310-W317 WeakPolarHBondContact O-CB 3.34Å; I310-W317 PolarHBondContact O-N 2.9Å; I312-W317 HydrophobicContact CD1-CD2 4.28Å; I312-W317 HydrophobicContact CD1-CG 4Å; I312-W317 HydrophobicContact CG1-CG 4.46Å; W317-L328 HydrophobicContact CE3-CB 4.02Å; W317-L328 HydrophobicContact CZ3-CB 4.47Å; W317-H329 CarbonylContact C-O 3.48Å; W317-H329 WeakPolarHBondContact CA-O 2.79Å; W317-H329 VanDerWaalsContact CE3-C 3.5Å; W317-L330 HydrophobicContact CD2-CB 4.22Å; W317-L330 HydrophobicContact CD2-CD1 4.25Å; W317-L330 HydrophobicContact CE3-CB 4.21Å; W317-L330 HydrophobicContact CH2-CB 4.15Å; W317-L330 HydrophobicContact CZ2-CB 4.15Å; W317-L330 HydrophobicContact CZ2-CD1 3.89Å; W317-L330 HydrophobicContact CZ3-CB 4.17Å |
| 318 | R | 56 | Low | 49.8 | Very low | 113 Ų | 113 | 66.9 Ų | 66.9 | 43% | 0.426 | 33% | 0.334 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -79.7 | 128.9 | 169.6 | -174.4 | -177.7 | -175.2 | -158.3 | 8.3 | 110.1 | H308 E320 H329 | H308-R318 VanDerWaalsContact O-CA 3.31Å; H308-R318 WeakPolarHBondContact O-CA 3.39Å; R318-E320 VanDerWaalsContact CD-OE1 3.23Å; R318-E320 WeakPolarHBondContact CD-OE1 3.16Å; R318-E320 HydrophobicContact CG-CG 4.15Å; R318-E320 IonicContact CZ-OE1 3.61Å; R318-E320 IonicContact NE-OE1 3.62Å; R318-E320 PolarHBondContact NE-OE1 3.02Å; R318-E320 VanDerWaalsContact NH1-CD 3.29Å; R318-E320 IonicContact NH1-OE1 2.71Å; R318-E320 PolarHBondContact NH1-OE1 3.06Å; R318-E320 IonicContact NH1-OE2 3.55Å; R318-H329 PolarHBondContact N-O 2.94Å; R318-H329 PolarHBondContact O-N 3.01Å |
| 319 | S | 57.9 | Low | 49.7 | Very low | 4 Ų | 4 | 62.9 Ų | 62.9 | 3% | 0.028 | 32% | 0.316 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -88.4 | 135 | 163.2 | 80.4 | 0 | 0 | 0 | 0 | 110.6 | M307 H321 | M307-S319 PolarHBondContact O-OG 2.82Å; M307-S319 VanDerWaalsContact O-OG 3.05Å; S319-H321 PolarHBondContact OG-CD2 2.8Å; S319-H321 PolarHBondContact OG-NE2 2.91Å |
| 320 | E | 56.2 | Low | 49.4 | Very low | 67 Ų | 67 | 61.1 Ų | 61.1 | 31% | 0.313 | 31% | 0.309 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.2 | 139.8 | 169 | -63.4 | -175.1 | -145.2 | 0 | 0 | 107.9 | R318 I326 Q327 H329 | R318-E320 VanDerWaalsContact CD-OE1 3.23Å; R318-E320 WeakPolarHBondContact CD-OE1 3.16Å; R318-E320 HydrophobicContact CG-CG 4.15Å; R318-E320 IonicContact CZ-OE1 3.61Å; R318-E320 IonicContact NE-OE1 3.62Å; R318-E320 PolarHBondContact NE-OE1 3.02Å; R318-E320 VanDerWaalsContact NH1-CD 3.29Å; R318-E320 IonicContact NH1-OE1 2.71Å; R318-E320 PolarHBondContact NH1-OE1 3.06Å; R318-E320 IonicContact NH1-OE2 3.55Å; E320-I326 WeakPolarHBondContact O-CA 3.46Å; E320-Q327 HydrophobicContact CB-CB 4.47Å; E320-Q327 PolarHBondContact N-O 2.81Å; E320-Q327 PolarHBondContact O-N 2.91Å; E320-H329 IonicContact OE1-CD2 3.43Å; E320-H329 PolarHBondContact OE1-CD2 3.19Å |
| 321 | H | 59.2 | Low | 49.5 | Very low | 79 Ų | 79 | 65.6 Ų | 65.6 | 37% | 0.366 | 33% | 0.327 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -129.3 | 123.3 | -169.5 | -64.7 | -106 | 0 | 0 | 0 | 108.6 | S319 | S319-H321 PolarHBondContact OG-CD2 2.8Å; S319-H321 PolarHBondContact OG-NE2 2.91Å |
| 322 | D | 54 | Low | 50 | Low | 101 Ų | 101 | 63.9 Ų | 63.9 | 54% | 0.54 | 31% | 0.313 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -135.1 | 163.7 | 174.1 | -174.6 | 17.7 | 0 | 0 | 0 | 107.9 | N324 Q325 | D322-N324 PolarHBondContact O-N 2.75Å; D322-Q325 PolarHBondContact N-O 2.79Å; D322-Q325 PolarHBondContact O-N 2.85Å |
| 323 | N | 53.3 | Low | 50.3 | Low | 114 Ų | 114 | 66.3 Ų | 66.3 | 61% | 0.61 | 32% | 0.324 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -29.5 | 94.7 | -178.5 | -65.7 | -71.7 | 0 | 0 | 0 | 114.9 | Q325 | N323-Q325 VanDerWaalsContact C-N 3.32Å; N323-Q325 PolarHBondContact O-N 2.85Å |
| 324 | N | 49.7 | Very low | 50.7 | Low | 67 Ų | 67 | 65.7 Ų | 65.7 | 36% | 0.358 | 32% | 0.324 | S | S | . | . | T | Hydrogen-bonded Turn | trans | 59.1 | 33.1 | -178.9 | -69 | -74.4 | 0 | 0 | 0 | 115.5 | V269 L271 D322 | V269-N324 VanDerWaalsContact CG2-C 3.4Å; V269-N324 WeakPolarHBondContact CG2-O 3.25Å; V269-N324 PolarHBondContact N-O 2.9Å; V269-N324 CarbonylContact O-C 3.32Å; V269-N324 WeakPolarHBondContact O-CA 3.3Å; V269-N324 WeakPolarHBondContact O-CB 3.19Å; V269-N324 PolarHBondContact O-OD1 2.77Å; L271-N324 WeakPolarHBondContact CD2-OD1 3.48Å; L271-N324 WeakPolarHBondContact CG-OD1 3.33Å; L271-N324 PolarHBondContact N-OD1 2.76Å; D322-N324 PolarHBondContact O-N 2.75Å |
| 325 | Q | 44.1 | Very low | 51.2 | Low | 66 Ų | 66 | 65.6 Ų | 65.6 | 31% | 0.308 | 30% | 0.302 | S | S | . | . | E | Extended strand (participates in β ladder) | trans | -135.2 | 150 | 175 | -61.6 | -175.7 | 24.9 | 0 | 0 | 111.5 | T266 D322 N323 | T266-Q325 HydrophobicContact CG2-CB 4.11Å; T266-Q325 HydrophobicContact CG2-CG 3.92Å; D322-Q325 PolarHBondContact N-O 2.79Å; D322-Q325 PolarHBondContact O-N 2.85Å; N323-Q325 VanDerWaalsContact C-N 3.32Å; N323-Q325 PolarHBondContact O-N 2.85Å |
| 326 | I | 48.5 | Very low | 51.5 | Low | 5 Ų | 5 | 64.6 Ų | 64.6 | 3% | 0.026 | 30% | 0.297 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -122.8 | 132.3 | 156.7 | -59.5 | -175.1 | 0 | 0 | 0 | 107.4 | I265 I267 V269 F295 I297 E320 L328 | I265-I326 VanDerWaalsContact O-O 3.14Å; I267-I326 PolarHBondContact N-O 3Å; I267-I326 VanDerWaalsContact N-O 3.13Å; V269-I326 HydrophobicContact CG2-CG1 4.45Å; F295-I326 HydrophobicContact CD1-CD1 4.49Å; F295-I326 HydrophobicContact CD2-CD1 3.42Å; F295-I326 VanDerWaalsContact CD2-CD1 3.42Å; F295-I326 HydrophobicContact CE1-CD1 4.45Å; F295-I326 HydrophobicContact CE2-CD1 3.39Å; F295-I326 HydrophobicContact CE2-CG1 4.31Å; F295-I326 HydrophobicContact CG-CD1 4.01Å; F295-I326 HydrophobicContact CZ-CD1 3.94Å; I297-I326 HydrophobicContact CD1-CD1 3.91Å; I297-I326 HydrophobicContact CD1-CG1 3.8Å; I297-I326 HydrophobicContact CG1-CD1 3.99Å; I297-I326 HydrophobicContact CG1-CG1 4.37Å; E320-I326 WeakPolarHBondContact O-CA 3.46Å; I326-L328 HydrophobicContact CG2-CD2 3.87Å; I326-L328 HydrophobicContact CG2-CG 4.16Å |
| 327 | Q | 51.4 | Low | 51.7 | Low | 50 Ų | 50 | 60.2 Ų | 60.2 | 23% | 0.234 | 28% | 0.284 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.1 | 128.2 | 162.6 | -63.2 | -178.1 | 12.1 | 0 | 0 | 108.3 | E320 H329 | E320-Q327 HydrophobicContact CB-CB 4.47Å; E320-Q327 PolarHBondContact N-O 2.81Å; E320-Q327 PolarHBondContact O-N 2.91Å; Q327-H329 PolarHBondContact OE1-NE2 2.98Å |
| 328 | L | 50.1 | Low | 51.8 | Low | 11 Ų | 11 | 60.9 Ų | 60.9 | 6% | 0.058 | 29% | 0.29 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -105.4 | 112.1 | 172.2 | -65.1 | 179.3 | 0 | 0 | 0 | 108.3 | S264 I293 I310 W317 I326 | S264-L328 VanDerWaalsContact CA-O 3.25Å; S264-L328 WeakPolarHBondContact CA-O 3.49Å; I293-L328 HydrophobicContact CD1-CD1 3.9Å; I310-L328 HydrophobicContact CD1-CD2 3.95Å; W317-L328 HydrophobicContact CE3-CB 4.02Å; W317-L328 HydrophobicContact CZ3-CB 4.47Å; I326-L328 HydrophobicContact CG2-CD2 3.87Å; I326-L328 HydrophobicContact CG2-CG 4.16Å |
| 329 | H | 48.7 | Very low | 51.4 | Low | 8 Ų | 8 | 56.9 Ų | 56.9 | 4% | 0.037 | 28% | 0.28 | C | S | . | . | E | Extended strand (participates in β ladder) | trans | -103.9 | 124.9 | 178.7 | -49 | -92.2 | 0 | 0 | 0 | 109.8 | Q257 K262 S264 W317 R318 E320 Q327 | Q257-H329 PolarHBondContact NE2-NE2 3Å; K262-H329 HydrophobicContact CB-CB 4.37Å; K262-H329 HydrophobicContact CD-CB 4.36Å; S264-H329 WeakPolarHBondContact CB-CE1 3.42Å; S264-H329 PolarHBondContact OG-CE1 2.86Å; W317-H329 CarbonylContact C-O 3.48Å; W317-H329 WeakPolarHBondContact CA-O 2.79Å; W317-H329 VanDerWaalsContact CE3-C 3.5Å; R318-H329 PolarHBondContact N-O 2.94Å; R318-H329 PolarHBondContact O-N 3.01Å; E320-H329 IonicContact OE1-CD2 3.43Å; E320-H329 PolarHBondContact OE1-CD2 3.19Å; Q327-H329 PolarHBondContact OE1-NE2 2.98Å |
| 330 | L | 45 | Very low | 50.9 | Low | 37 Ų | 37 | 61.3 Ų | 61.3 | 19% | 0.194 | 30% | 0.301 | C | S | . | . | trans | -53.7 | 142.2 | 161.2 | -174.6 | 65.1 | 0 | 0 | 0 | 108.9 | K262 R263 H315 W317 | K262-L330 WeakPolarHBondContact CB-O 3.38Å; K262-L330 WeakPolarHBondContact CD-O 3.46Å; K262-L330 WeakPolarHBondContact CG-O 3.42Å; R263-L330 PolarHBondContact O-N 2.79Å; H315-L330 HydrophobicContact CB-CD1 3.52Å; W317-L330 HydrophobicContact CD2-CB 4.22Å; W317-L330 HydrophobicContact CD2-CD1 4.25Å; W317-L330 HydrophobicContact CE3-CB 4.21Å; W317-L330 HydrophobicContact CH2-CB 4.15Å; W317-L330 HydrophobicContact CZ2-CB 4.15Å; W317-L330 HydrophobicContact CZ2-CD1 3.89Å; W317-L330 HydrophobicContact CZ3-CB 4.17Å | ||
| 331 | K | 50.5 | Low | 50.4 | Low | 131 Ų | 131 | 60.8 Ų | 60.8 | 57% | 0.57 | 30% | 0.3 | S | S | * | . | trans | -88.5 | 0 | 171.8 | -87.3 | -170 | 160 | -168.7 | 0 | 111.1 | H309 R316 | H309-K331 WeakPolarHBondContact NE2-CE 3.3Å; H309-K331 PolarHBondContact NE2-NZ 3Å; R316-K331 HydrophobicContact CG-CD 4.44Å; R316-K331 WeakPolarHBondContact O-CB 3.13Å; R316-K331 WeakPolarHBondContact O-CG 3.49Å |
Retrieved 331 of 331 residues in 217.9 ms
(Link to these results)