| 1 | M | 39.9 | Very low | 31.9 | Very low | 246 Ų | 246 | 159.8 Ų | 159.8 | 100% | 1.212 | 79% | 0.791 | S | S | * | * | | | | 0 | 126 | 0 | -75.5 | 170.9 | 165.9 | 0 | 0 | 108.1 | | |
| 2 | K | 33.4 | Very low | 31.6 | Very low | 202 Ų | 202 | 151.6 Ų | 151.6 | 88% | 0.878 | 77% | 0.767 | S | S | * | * | P | Polyproline II helix | trans | -77.6 | 137.7 | 178 | -79.6 | 180 | 176.6 | 177.3 | 0 | 109.7 | | |
| 3 | P | 33.2 | Very low | 31.5 | Very low | 123 Ų | 123 | 149.5 Ų | 149.5 | 80% | 0.799 | 75% | 0.753 | S | S | * | * | P | Polyproline II helix | trans | -66.7 | 136.9 | 179.6 | 26.2 | -32.1 | 0 | 0 | 0 | 111.1 | | |
| 4 | I | 33.2 | Very low | 31.5 | Very low | 163 Ų | 163 | 150.1 Ų | 150.1 | 84% | 0.836 | 75% | 0.749 | S | S | * | * | P | Polyproline II helix | trans | -67.8 | 125.9 | 175.9 | -60.7 | 167.5 | 0 | 0 | 0 | 107.7 | S6 | I4-S6 PolarHBondContact O-N 3.32Š|
| 5 | P | 29.3 | Very low | 31.5 | Very low | 109 Ų | 109 | 145.3 Ų | 145.3 | 71% | 0.708 | 74% | 0.735 | S | S | * | * | P | Polyproline II helix | trans | -65.5 | 126.8 | -174.7 | 23.3 | -30.5 | 0 | 0 | 0 | 111.3 | | |
| 6 | S | 31.4 | Very low | 31.2 | Very low | 81 Ų | 81 | 141 Ų | 141 | 57% | 0.566 | 72% | 0.718 | S | S | * | * | P | Polyproline II helix | trans | -61 | 144.5 | 177 | 55.8 | 0 | 0 | 0 | 0 | 112.3 | I4 K8 | I4-S6 PolarHBondContact O-N 3.32Å; S6-K8 PolarHBondContact O-N 2.74Å |
| 7 | Y | 30.5 | Very low | 31 | Very low | 221 Ų | 221 | 136.4 Ų | 136.4 | 87% | 0.867 | 70% | 0.702 | S | S | * | * | G | 310 helix | trans | -43.9 | -10.5 | -179.8 | -92 | -103.9 | 0 | 0 | 0 | 118.1 | F9 R10 | Y7-F9 PolarHBondContact O-N 3.39Å; Y7-R10 PolarHBondContact O-N 3.22Å |
| 8 | K | 31.4 | Very low | 31.1 | Very low | 185 Ų | 185 | 131.3 Ų | 131.3 | 80% | 0.804 | 68% | 0.678 | S | S | * | * | G | 310 helix | trans | -59.8 | -26.8 | 178.1 | -86.4 | -174.7 | 172.6 | -178.2 | 0 | 114.1 | S6 | S6-K8 PolarHBondContact O-N 2.74Š|
| 9 | F | 27.5 | Very low | 31 | Very low | 168 Ų | 168 | 127.6 Ų | 127.6 | 74% | 0.737 | 67% | 0.665 | S | S | * | * | G | 310 helix | trans | -83.5 | -17.1 | -177.3 | -85.3 | -82.5 | 0 | 0 | 0 | 115.2 | Y7 | Y7-F9 PolarHBondContact O-N 3.39Š|
| 10 | R | 29.9 | Very low | 30.8 | Very low | 190 Ų | 190 | 127 Ų | 127 | 72% | 0.717 | 66% | 0.662 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -93.2 | -13.2 | -177.5 | -72.4 | -167.4 | -178.8 | -173.7 | 1 | 115.2 | Y7 A12 E13 F14 | Y7-R10 PolarHBondContact O-N 3.22Å; R10-A12 VanDerWaalsContact C-N 3.27Å; R10-A12 PolarHBondContact O-N 3.37Å; R10-E13 PolarHBondContact O-N 3.45Å; R10-F14 PolarHBondContact O-N 3.41Å |
| 11 | A | 31.4 | Very low | 30.8 | Very low | 70 Ų | 70 | 126 Ų | 126 | 58% | 0.579 | 66% | 0.656 | S | S | * | * | H | α-helix | trans | -66.1 | -32.2 | 175 | 0 | 0 | 0 | 0 | 0 | 112.1 | F14 S15 | A11-F14 PolarHBondContact O-N 3.02Å; A11-S15 PolarHBondContact O-N 3.44Å |
| 12 | A | 27.8 | Very low | 30.4 | Very low | 61 Ų | 61 | 120 Ų | 120 | 50% | 0.504 | 63% | 0.627 | S | S | . | * | H | α-helix | trans | -66.9 | -39.3 | 178.1 | 0 | 0 | 0 | 0 | 0 | 112.5 | R10 F14 S15 T16 | R10-A12 VanDerWaalsContact C-N 3.27Å; R10-A12 PolarHBondContact O-N 3.37Å; A12-F14 VanDerWaalsContact C-N 3.29Å; A12-F14 PolarHBondContact O-N 3.44Å; A12-S15 PolarHBondContact O-N 3.22Å; A12-S15 PolarHBondContact O-OG 3.3Å; A12-T16 PolarHBondContact O-N 3.38Å; A12-T16 PolarHBondContact O-OG1 3.18Å |
| 13 | E | 30.9 | Very low | 30.2 | Very low | 125 Ų | 125 | 115 Ų | 115 | 58% | 0.584 | 62% | 0.618 | S | S | * | * | H | α-helix | trans | -68 | -26.9 | 177.4 | -70.6 | 179.6 | 157.1 | 0 | 0 | 113.1 | R10 T16 S17 | R10-E13 PolarHBondContact O-N 3.45Å; E13-T16 WeakPolarHBondContact CA-OG1 3.41Å; E13-T16 PolarHBondContact O-OG1 3.26Å; E13-S17 PolarHBondContact O-N 3.41Å; E13-S17 PolarHBondContact O-OG 3.29Å |
| 14 | F | 31.9 | Very low | 30.1 | Very low | 158 Ų | 158 | 113.6 Ų | 113.6 | 69% | 0.693 | 61% | 0.611 | S | S | * | * | H | α-helix | trans | -73.4 | -30.9 | 173.8 | -136.3 | -88.7 | 0 | 0 | 0 | 111.9 | R10 A11 A12 S17 V18 | R10-F14 PolarHBondContact O-N 3.41Å; A11-F14 PolarHBondContact O-N 3.02Å; A12-F14 VanDerWaalsContact C-N 3.29Å; A12-F14 PolarHBondContact O-N 3.44Å; F14-S17 PolarHBondContact O-OG 3.38Å; F14-V18 VanDerWaalsContact O-CG2 3.32Å; F14-V18 WeakPolarHBondContact O-CG2 3.49Å |
| 15 | S | 31.4 | Very low | 29.9 | Very low | 77 Ų | 77 | 111.4 Ų | 111.4 | 54% | 0.538 | 60% | 0.597 | S | S | . | * | H | α-helix | trans | -72.6 | -34.5 | 176 | 81.8 | 0 | 0 | 0 | 0 | 112.8 | A11 A12 S19 | A11-S15 PolarHBondContact O-N 3.44Å; A12-S15 PolarHBondContact O-N 3.22Å; A12-S15 PolarHBondContact O-OG 3.3Å; S15-S19 PolarHBondContact O-N 2.85Å |
| 16 | T | 26.6 | Very low | 29.7 | Very low | 77 Ų | 77 | 111.7 Ų | 111.7 | 47% | 0.472 | 60% | 0.601 | S | S | . | * | H | α-helix | trans | -81.1 | -27.2 | -177.1 | 47.2 | 0 | 0 | 0 | 0 | 113.6 | A12 E13 S19 N20 | A12-T16 PolarHBondContact O-N 3.38Å; A12-T16 PolarHBondContact O-OG1 3.18Å; E13-T16 WeakPolarHBondContact CA-OG1 3.41Å; E13-T16 PolarHBondContact O-OG1 3.26Å; T16-S19 WeakPolarHBondContact CA-OG 3.32Å; T16-S19 PolarHBondContact O-OG 2.96Å; T16-N20 PolarHBondContact O-N 3.2Å |
| 17 | S | 28.2 | Very low | 29.4 | Very low | 62 Ų | 62 | 114 Ų | 114 | 43% | 0.434 | 62% | 0.616 | S | S | . | * | H | α-helix | trans | -72.8 | -32 | 172.8 | 42.6 | 0 | 0 | 0 | 0 | 112.2 | E13 F14 | E13-S17 PolarHBondContact O-N 3.41Å; E13-S17 PolarHBondContact O-OG 3.29Å; F14-S17 PolarHBondContact O-OG 3.38Å |
| 18 | V | 32.8 | Very low | 29.1 | Very low | 45 Ų | 45 | 111.5 Ų | 111.5 | 27% | 0.273 | 62% | 0.617 | S | S | . | * | H | α-helix | trans | -67.6 | -41.5 | 172.7 | 165.5 | 0 | 0 | 0 | 0 | 112 | F14 N20 M21 M33 | F14-V18 VanDerWaalsContact O-CG2 3.32Å; F14-V18 WeakPolarHBondContact O-CG2 3.49Å; V18-N20 VanDerWaalsContact C-N 3.27Å; V18-N20 PolarHBondContact O-N 3.48Å; V18-M21 PolarHBondContact O-N 2.9Å; V18-M33 HydrophobicContact CB-SD 4.28Å; V18-M33 HydrophobicContact CG1-CE 3.5Å; V18-M33 HydrophobicContact CG1-SD 3.31Å; V18-M33 WeakPolarHBondContact CG1-SD 3.31Å; V18-M33 HydrophobicContact CG2-SD 4.06Å |
| 19 | S | 28.5 | Very low | 28.8 | Very low | 62 Ų | 62 | 106.9 Ų | 106.9 | 43% | 0.434 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -66.1 | -27.3 | 179.8 | 53.6 | 0 | 0 | 0 | 0 | 113.7 | S15 T16 | S15-S19 PolarHBondContact O-N 2.85Å; T16-S19 WeakPolarHBondContact CA-OG 3.32Å; T16-S19 PolarHBondContact O-OG 2.96Å |
| 20 | N | 27.4 | Very low | 28.7 | Very low | 114 Ų | 114 | 105.1 Ų | 105.1 | 61% | 0.61 | 60% | 0.604 | S | S | * | * | H | α-helix | trans | -85.2 | -16.4 | -177.5 | -76.6 | -9.2 | 0 | 0 | 0 | 114.7 | T16 V18 I22 S23 | T16-N20 PolarHBondContact O-N 3.2Å; V18-N20 VanDerWaalsContact C-N 3.27Å; V18-N20 PolarHBondContact O-N 3.48Å; N20-I22 VanDerWaalsContact C-N 3.32Å; N20-S23 PolarHBondContact O-OG 3.29Å |
| 21 | M | 30.6 | Very low | 28.6 | Very low | 107 Ų | 107 | 100.2 Ų | 100.2 | 53% | 0.527 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -76.2 | -22.8 | 170.3 | -74.5 | -166.8 | -159.4 | 0 | 0 | 112.6 | V18 | V18-M21 PolarHBondContact O-N 2.9Å |
| 22 | I | 32.1 | Very low | 28.5 | Very low | 119 Ų | 119 | 101.4 Ų | 101.4 | 61% | 0.61 | 60% | 0.596 | S | S | * | * | H | α-helix | trans | -77.1 | -24.9 | -175.9 | -61.2 | 170.7 | 0 | 0 | 0 | 111.7 | N20 | N20-I22 VanDerWaalsContact C-N 3.32Å |
| 23 | S | 28.6 | Very low | 28.6 | Very low | 98 Ų | 98 | 103.3 Ų | 103.3 | 69% | 0.685 | 60% | 0.596 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -86.6 | -6 | -173.3 | 61.5 | 0 | 0 | 0 | 0 | 115.3 | N20 | N20-S23 PolarHBondContact O-OG 3.29Š|
| 24 | S | 30.2 | Very low | 28.6 | Very low | 94 Ų | 94 | 99.7 Ų | 99.7 | 66% | 0.657 | 59% | 0.587 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -133.4 | 1.3 | -168.6 | 58 | 0 | 0 | 0 | 0 | 116.7 | | |
| 25 | Q | 29.7 | Very low | 28.5 | Very low | 116 Ų | 116 | 98.4 Ų | 98.4 | 54% | 0.542 | 59% | 0.586 | S | S | . | * | S | Bend | trans | -113.1 | 129.3 | -179.3 | -71.1 | -170.3 | -13 | 0 | 0 | 112.7 | | |
| 26 | C | 24.3 | Very low | 28.5 | Very low | 116 Ų | 116 | 98.3 Ų | 98.3 | 78% | 0.784 | 59% | 0.585 | S | S | * | * | | | trans | -44.2 | 145.5 | 178.1 | -77.5 | 0 | 0 | 0 | 0 | 112.9 | L28 C29 | C26-L28 PolarHBondContact O-N 2.84Å; C26-C29 PolarHBondContact O-N 3.25Å |
| 27 | S | 25.9 | Very low | 28.5 | Very low | 128 Ų | 128 | 98.4 Ų | 98.4 | 90% | 0.895 | 59% | 0.586 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.3 | 26.1 | -174.7 | 36.1 | 0 | 0 | 0 | 0 | 117.8 | | |
| 28 | L | 24.6 | Very low | 28.5 | Very low | 169 Ų | 169 | 99 Ų | 99 | 89% | 0.885 | 59% | 0.59 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -134.1 | 8.6 | -179 | -84.7 | 163.8 | 0 | 0 | 0 | 114.7 | C26 | C26-L28 PolarHBondContact O-N 2.84Š|
| 29 | C | 24.9 | Very low | 28.2 | Very low | 89 Ų | 89 | 105.7 Ų | 105.7 | 60% | 0.601 | 62% | 0.616 | S | S | * | * | | | trans | -110.6 | 93.8 | 174.3 | -128.6 | 0 | 0 | 0 | 0 | 110.9 | C26 L31 | C26-C29 PolarHBondContact O-N 3.25Å; C29-L31 VanDerWaalsContact C-N 3.33Å; C29-L31 PolarHBondContact O-N 3.21Å |
| 30 | I | 26 | Very low | 28 | Very low | 130 Ų | 130 | 111 Ų | 111 | 67% | 0.667 | 63% | 0.632 | S | S | * | * | | | trans | -70.5 | 96.2 | 165.8 | -68.7 | 162 | 0 | 0 | 0 | 106.9 | S32 L59 | I30-S32 PolarHBondContact O-N 3.11Å; I30-S32 VanDerWaalsContact O-N 3.13Å; I30-L59 HydrophobicContact CD1-CD1 3.39Å; I30-L59 HydrophobicContact CD1-CD2 3.91Å; I30-L59 HydrophobicContact CD1-CG 3.64Å |
| 31 | L | 27.4 | Very low | 27.8 | Very low | 87 Ų | 87 | 110.6 Ų | 110.6 | 46% | 0.455 | 64% | 0.644 | S | S | . | * | | | trans | -67.2 | 103.4 | 169.7 | -95.6 | 148.7 | 0 | 0 | 0 | 108.7 | C29 M33 | C29-L31 VanDerWaalsContact C-N 3.33Å; C29-L31 PolarHBondContact O-N 3.21Å; L31-M33 HydrophobicContact CB-CG 4.47Å; L31-M33 PolarHBondContact O-N 3.47Å |
| 32 | S | 29.6 | Very low | 27.5 | Very low | 95 Ų | 95 | 112.8 Ų | 112.8 | 66% | 0.664 | 66% | 0.655 | S | S | * | * | | | trans | -65.5 | 96 | 165 | 63.1 | 0 | 0 | 0 | 0 | 108.8 | I30 A34 | I30-S32 PolarHBondContact O-N 3.11Å; I30-S32 VanDerWaalsContact O-N 3.13Å; S32-A34 PolarHBondContact O-N 3.32Å |
| 33 | M | 28.9 | Very low | 27.2 | Very low | 101 Ų | 101 | 112.9 Ų | 112.9 | 50% | 0.498 | 66% | 0.663 | S | S | . | * | | | trans | -91 | 102.4 | 171.9 | -64.8 | -160.9 | -54.3 | 0 | 0 | 109.6 | V18 L31 | V18-M33 HydrophobicContact CB-SD 4.28Å; V18-M33 HydrophobicContact CG1-CE 3.5Å; V18-M33 HydrophobicContact CG1-SD 3.31Å; V18-M33 WeakPolarHBondContact CG1-SD 3.31Å; V18-M33 HydrophobicContact CG2-SD 4.06Å; L31-M33 HydrophobicContact CB-CG 4.47Å; L31-M33 PolarHBondContact O-N 3.47Å |
| 34 | A | 31.7 | Very low | 27 | Very low | 49 Ų | 49 | 112.2 Ų | 112.2 | 41% | 0.405 | 66% | 0.658 | S | S | . | * | | | trans | -81.2 | 112.7 | 167.2 | 0 | 0 | 0 | 0 | 0 | 109 | S32 S36 A52 I54 | S32-A34 PolarHBondContact O-N 3.32Å; A34-S36 PolarHBondContact O-N 2.94Å; A34-S36 VanDerWaalsContact O-N 3.11Å; A34-A52 HydrophobicContact CB-CB 4.49Å; A34-I54 HydrophobicContact CB-CD1 4.32Å; A34-I54 HydrophobicContact CB-CG1 4.11Å |
| 35 | I | 28.4 | Very low | 27 | Very low | 132 Ų | 132 | 114.1 Ų | 114.1 | 68% | 0.677 | 67% | 0.668 | S | S | * | * | | | trans | -75.8 | 96.9 | 164.2 | -60.7 | 176.2 | 0 | 0 | 0 | 106.5 | T37 | I35-T37 HydrophobicContact CG2-CG2 3.8Å; I35-T37 PolarHBondContact O-N 3.4Å |
| 36 | S | 31.1 | Very low | 26.9 | Very low | 74 Ų | 74 | 118.3 Ų | 118.3 | 52% | 0.517 | 68% | 0.678 | S | S | . | * | | | trans | -70.2 | 107.6 | 168.7 | -177.1 | 0 | 0 | 0 | 0 | 108.6 | A34 | A34-S36 PolarHBondContact O-N 2.94Å; A34-S36 VanDerWaalsContact O-N 3.11Å |
| 37 | T | 27.8 | Very low | 27 | Very low | 80 Ų | 80 | 122.8 Ų | 122.8 | 49% | 0.491 | 68% | 0.68 | S | S | . | * | | | trans | -104.3 | 94.9 | 169.9 | 52.4 | 0 | 0 | 0 | 0 | 109 | I35 | I35-T37 HydrophobicContact CG2-CG2 3.8Å; I35-T37 PolarHBondContact O-N 3.4Å |
| 38 | S | 28.8 | Very low | 27.2 | Very low | 74 Ų | 74 | 120 Ų | 120 | 52% | 0.517 | 66% | 0.658 | S | S | . | * | | | trans | -95.9 | 99.6 | 163.2 | 61.2 | 0 | 0 | 0 | 0 | 109 | F40 | S38-F40 PolarHBondContact O-N 3.26Š|
| 39 | F | 25.2 | Very low | 27.6 | Very low | 185 Ų | 185 | 117.1 Ų | 117.1 | 81% | 0.811 | 64% | 0.643 | S | S | * | * | | | trans | -81.4 | 70.2 | 174.2 | -104.9 | -85.6 | 0 | 0 | 0 | 111 | | |
| 40 | F | 24.5 | Very low | 27.9 | Very low | 175 Ų | 175 | 113.7 Ų | 113.7 | 77% | 0.768 | 62% | 0.62 | S | S | * | * | | | trans | -153.1 | 121.7 | 160.6 | -82.2 | -67.8 | 0 | 0 | 0 | 111.9 | S38 M42 | S38-F40 PolarHBondContact O-N 3.26Å; F40-M42 PolarHBondContact O-N 3.46Å |
| 41 | A | 23.1 | Very low | 28.4 | Very low | 105 Ų | 105 | 111.6 Ų | 111.6 | 87% | 0.868 | 61% | 0.614 | S | S | * | * | | | trans | -85.4 | 94.1 | 165.9 | 0 | 0 | 0 | 0 | 0 | 108.6 | | |
| 42 | M | 24.3 | Very low | 28.6 | Very low | 153 Ų | 153 | 107.5 Ų | 107.5 | 75% | 0.754 | 59% | 0.593 | S | S | * | * | | | trans | -145 | 137.4 | 168.9 | -89.5 | -125.6 | 115.3 | 0 | 0 | 111.9 | F40 C44 | F40-M42 PolarHBondContact O-N 3.46Å; M42-C44 PolarHBondContact O-N 3.25Å |
| 43 | P | 26.4 | Very low | 28.7 | Very low | 121 Ų | 121 | 107 Ų | 107 | 79% | 0.786 | 59% | 0.589 | S | S | * | * | S | Bend | trans | -84.8 | 64.8 | 178.9 | 36.3 | -31.5 | 0 | 0 | 0 | 109.6 | | |
| 44 | C | 25.1 | Very low | 29.1 | Very low | 84 Ų | 84 | 103.7 Ų | 103.7 | 57% | 0.568 | 57% | 0.573 | S | S | * | * | | | trans | -148.2 | 112.6 | 173.4 | -89.5 | 0 | 0 | 0 | 0 | 109 | M42 R46 | M42-C44 PolarHBondContact O-N 3.25Å; C44-R46 PolarHBondContact O-N 2.99Å |
| 45 | P | 30.5 | Very low | 29.1 | Very low | 134 Ų | 134 | 105.4 Ų | 105.4 | 87% | 0.87 | 58% | 0.58 | S | S | * | * | | | trans | -79.7 | 27 | -177.1 | 34.3 | -35 | 0 | 0 | 0 | 112.7 | | |
| 46 | R | 26.2 | Very low | 29.4 | Very low | 203 Ų | 203 | 103 Ų | 103 | 77% | 0.766 | 57% | 0.568 | S | S | * | * | S | Bend | trans | -115.3 | 111.5 | -179.2 | -67.3 | -171.7 | -176.3 | -176.9 | 2.2 | 107.8 | C44 | C44-R46 PolarHBondContact O-N 2.99Š|
| 47 | Y | 27.1 | Very low | 29.2 | Very low | 210 Ų | 210 | 108.9 Ų | 108.9 | 82% | 0.824 | 58% | 0.58 | S | S | * | * | | | trans | 73.5 | 77.3 | 168.7 | -47.3 | -80.5 | 0 | 0 | 0 | 116.6 | | |
| 48 | V | 29.5 | Very low | 29.4 | Very low | 69 Ų | 69 | 108.9 Ų | 108.9 | 42% | 0.418 | 58% | 0.581 | S | S | . | * | | | trans | -120.4 | 104.1 | 153.6 | -174.8 | 0 | 0 | 0 | 0 | 107.3 | S50 | V48-S50 PolarHBondContact O-N 3.23Š|
| 49 | D | 33.6 | Very low | 29.5 | Very low | 109 Ų | 109 | 111.4 Ų | 111.4 | 58% | 0.583 | 59% | 0.589 | S | S | * | * | | | trans | -64.3 | 113.4 | 167.1 | -68.2 | -44.4 | 0 | 0 | 0 | 107.7 | P74 | D49-P74 WeakPolarHBondContact OD1-CD 3.38Š|
| 50 | S | 32 | Very low | 29.6 | Very low | 17 Ų | 17 | 107.8 Ų | 107.8 | 12% | 0.119 | 59% | 0.586 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -96.2 | 92.3 | 176.6 | 52.4 | 0 | 0 | 0 | 0 | 108.5 | V48 A52 M72 | V48-S50 PolarHBondContact O-N 3.23Å; S50-A52 PolarHBondContact O-N 3.13Å; S50-M72 WeakPolarHBondContact O-CB 3.24Å |
| 51 | T | 34.5 | Very low | 29.8 | Very low | 86 Ų | 86 | 106.1 Ų | 106.1 | 53% | 0.528 | 58% | 0.584 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -68.1 | 114.4 | 166.3 | 47 | 0 | 0 | 0 | 0 | 108.6 | T71 | T51-T71 HydrophobicContact CG2-CG2 4.39Å |
| 52 | A | 33.5 | Very low | 29.9 | Very low | 2 Ų | 2 | 106.9 Ų | 106.9 | 2% | 0.017 | 58% | 0.578 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -104.6 | 112.9 | 169.1 | 0 | 0 | 0 | 0 | 0 | 108.8 | A34 S50 I54 H70 M72 | A34-A52 HydrophobicContact CB-CB 4.49Å; S50-A52 PolarHBondContact O-N 3.13Å; A52-I54 PolarHBondContact O-N 2.7Å; A52-H70 CarbonylContact C-O 3.49Å; A52-H70 PolarHBondContact N-O 2.96Å; A52-H70 CarbonylContact O-C 3.58Å; A52-H70 VanDerWaalsContact O-CB 3.28Å; A52-H70 WeakPolarHBondContact O-CB 3.21Å; A52-M72 HydrophobicContact CB-CE 3.16Å |
| 53 | S | 31.5 | Very low | 29.9 | Very low | 84 Ų | 84 | 109.3 Ų | 109.3 | 59% | 0.587 | 59% | 0.585 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -70.9 | 110.2 | 163.5 | 52.7 | 0 | 0 | 0 | 0 | 108.6 | P55 | S53-P55 WeakPolarHBondContact O-CD 3.3Å |
| 54 | I | 35.5 | Very low | 29.9 | Very low | 32 Ų | 32 | 109.8 Ų | 109.8 | 16% | 0.164 | 58% | 0.58 | C | S | . | * | | | trans | -102 | 107.8 | 168.4 | -50.1 | 173.3 | 0 | 0 | 0 | 106.8 | A34 A52 I56 H70 | A34-I54 HydrophobicContact CB-CD1 4.32Å; A34-I54 HydrophobicContact CB-CG1 4.11Å; A52-I54 PolarHBondContact O-N 2.7Å; I54-I56 HydrophobicContact CG2-CG1 4.3Å; I54-I56 PolarHBondContact O-N 3.42Å; I54-I56 VanDerWaalsContact O-N 3.14Å; I54-H70 VanDerWaalsContact CB-CD2 3.44Å; I54-H70 WeakPolarHBondContact CB-CD2 3.28Å |
| 55 | P | 32.6 | Very low | 29.9 | Very low | 85 Ų | 85 | 112.5 Ų | 112.5 | 55% | 0.552 | 60% | 0.599 | S | S | * | * | | | trans | -71 | 107.9 | 169.2 | 27.7 | -30.2 | 0 | 0 | 0 | 108.7 | S53 Y57 | S53-P55 WeakPolarHBondContact O-CD 3.3Å; P55-Y57 HydrophobicContact CB-CE2 4.16Å |
| 56 | I | 35.5 | Very low | 29.7 | Very low | 81 Ų | 81 | 107.9 Ų | 107.9 | 42% | 0.415 | 58% | 0.575 | S | S | . | * | | | trans | -89.5 | 106.6 | 164.9 | -52.6 | -169.8 | 0 | 0 | 0 | 106.6 | I54 I68 | I54-I56 HydrophobicContact CG2-CG1 4.3Å; I54-I56 PolarHBondContact O-N 3.42Å; I54-I56 VanDerWaalsContact O-N 3.14Å; I56-I68 HydrophobicContact CB-CD1 3.76Å; I56-I68 HydrophobicContact CD1-CD1 3.75Å; I56-I68 HydrophobicContact CG1-CD1 3.89Å |
| 57 | Y | 25.7 | Very low | 29.9 | Very low | 197 Ų | 197 | 102.9 Ų | 102.9 | 77% | 0.773 | 57% | 0.571 | S | S | * | * | | | trans | -75.4 | 125.2 | 164.5 | -66.7 | -82.6 | 0 | 0 | 0 | 107.5 | P55 L59 | P55-Y57 HydrophobicContact CB-CE2 4.16Å; Y57-L59 PolarHBondContact O-N 3.49Å |
| 58 | P | 32.3 | Very low | 30.2 | Very low | 80 Ų | 80 | 94.6 Ų | 94.6 | 52% | 0.519 | 54% | 0.541 | S | S | . | . | | | trans | -60.1 | 124.9 | 176.7 | 22.2 | -30 | 0 | 0 | 0 | 109.4 | S60 | P58-S60 VanDerWaalsContact C-N 3.33Å; P58-S60 PolarHBondContact O-N 3.01Å |
| 59 | L | 30.7 | Very low | 30.3 | Very low | 128 Ų | 128 | 96.4 Ų | 96.4 | 67% | 0.67 | 55% | 0.548 | S | S | * | . | S | Bend | trans | -56.3 | 97.4 | 165.6 | -100.3 | 141.5 | 0 | 0 | 0 | 108 | I30 Y57 L61 | I30-L59 HydrophobicContact CD1-CD1 3.39Å; I30-L59 HydrophobicContact CD1-CD2 3.91Å; I30-L59 HydrophobicContact CD1-CG 3.64Å; Y57-L59 PolarHBondContact O-N 3.49Å; L59-L61 VanDerWaalsContact C-N 3.34Å; L59-L61 PolarHBondContact O-N 2.67Å |
| 60 | S | 28 | Very low | 30.4 | Very low | 108 Ų | 108 | 92 Ų | 92 | 76% | 0.755 | 52% | 0.524 | S | S | * | . | S | Bend | trans | 42.6 | 50.2 | 154.3 | 59.5 | 0 | 0 | 0 | 0 | 116 | P58 | P58-S60 VanDerWaalsContact C-N 3.33Å; P58-S60 PolarHBondContact O-N 3.01Å |
| 61 | L | 28.4 | Very low | 30.5 | Very low | 140 Ų | 140 | 94 Ų | 94 | 73% | 0.733 | 54% | 0.535 | S | S | * | . | | | trans | -142.7 | 101.1 | 163.3 | -77.1 | 172.1 | 0 | 0 | 0 | 107.6 | L59 | L59-L61 VanDerWaalsContact C-N 3.34Å; L59-L61 PolarHBondContact O-N 2.67Å |
| 62 | T | 25.6 | Very low | 30.5 | Very low | 121 Ų | 121 | 91.8 Ų | 91.8 | 74% | 0.742 | 52% | 0.519 | S | S | * | . | S | Bend | trans | 38.2 | 113.6 | 150.7 | 48 | 0 | 0 | 0 | 0 | 118.8 | | |
| 63 | F | 24.1 | Very low | 30.5 | Very low | 204 Ų | 204 | 98.5 Ų | 98.5 | 90% | 0.895 | 55% | 0.55 | S | S | * | * | S | Bend | trans | 44.4 | 85 | 148.5 | -80.4 | -95.3 | 0 | 0 | 0 | 116.1 | | |
| 64 | L | 25.7 | Very low | 30.7 | Very low | 132 Ų | 132 | 97.1 Ų | 97.1 | 69% | 0.691 | 54% | 0.539 | S | S | * | . | | | trans | 179.9 | 113.8 | 144.6 | -94.4 | 150.6 | 0 | 0 | 0 | 108.5 | G66 | L64-G66 VanDerWaalsContact C-N 3.33Å; L64-G66 PolarHBondContact O-N 3Å |
| 65 | C | 25 | Very low | 30.6 | Very low | 141 Ų | 141 | 100.5 Ų | 100.5 | 95% | 0.953 | 56% | 0.556 | S | S | * | * | | | trans | -72.5 | 89 | 167 | -87.1 | 0 | 0 | 0 | 0 | 108.6 | | |
| 66 | G | 27.6 | Very low | 30.7 | Very low | 37 Ų | 37 | 99.2 Ų | 99.2 | 38% | 0.381 | 56% | 0.558 | S | S | . | * | | | trans | -87.6 | 113.3 | 169.9 | 0 | 0 | 0 | 0 | 0 | 110.7 | L64 I68 | L64-G66 VanDerWaalsContact C-N 3.33Å; L64-G66 PolarHBondContact O-N 3Å; G66-I68 PolarHBondContact O-N 2.82Å |
| 67 | S | 29.4 | Very low | 30.5 | Very low | 97 Ų | 97 | 101.9 Ų | 101.9 | 68% | 0.678 | 57% | 0.57 | S | S | * | * | | | trans | -80.9 | 110 | 166.7 | 56.7 | 0 | 0 | 0 | 0 | 109 | | |
| 68 | I | 33 | Very low | 30.8 | Very low | 36 Ų | 36 | 100.2 Ų | 100.2 | 19% | 0.185 | 57% | 0.574 | C | S | . | * | | | trans | -89 | 111.4 | 176.6 | -52 | -176.3 | 0 | 0 | 0 | 108.7 | I56 G66 H70 | I56-I68 HydrophobicContact CB-CD1 3.76Å; I56-I68 HydrophobicContact CD1-CD1 3.75Å; I56-I68 HydrophobicContact CG1-CD1 3.89Å; G66-I68 PolarHBondContact O-N 2.82Å; I68-H70 WeakPolarHBondContact CG2-NE2 3.45Å |
| 69 | L | 32.9 | Very low | 30.7 | Very low | 108 Ų | 108 | 100 Ų | 100 | 57% | 0.565 | 59% | 0.586 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -93 | 103.7 | 174.9 | -159.3 | 120.5 | 0 | 0 | 0 | 108.2 | T71 | L69-T71 HydrophobicContact CD2-CG2 3.92Å; L69-T71 PolarHBondContact O-N 3.15Å |
| 70 | H | 35.5 | Very low | 30.5 | Very low | 16 Ų | 16 | 97.4 Ų | 97.4 | 7% | 0.074 | 58% | 0.575 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -86.6 | 106.4 | 175.3 | -60.6 | -97 | 0 | 0 | 0 | 110.1 | A52 I54 I68 M72 | A52-H70 CarbonylContact C-O 3.49Å; A52-H70 PolarHBondContact N-O 2.96Å; A52-H70 CarbonylContact O-C 3.58Å; A52-H70 VanDerWaalsContact O-CB 3.28Å; A52-H70 WeakPolarHBondContact O-CB 3.21Å; I54-H70 VanDerWaalsContact CB-CD2 3.44Å; I54-H70 WeakPolarHBondContact CB-CD2 3.28Å; I68-H70 WeakPolarHBondContact CG2-NE2 3.45Å; H70-M72 PolarHBondContact O-N 3.19Å |
| 71 | T | 33 | Very low | 30.3 | Very low | 59 Ų | 59 | 97.5 Ų | 97.5 | 36% | 0.362 | 57% | 0.573 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -82.3 | 109.6 | 165.4 | 51.9 | 0 | 0 | 0 | 0 | 108.6 | T51 L69 Q73 | T51-T71 HydrophobicContact CG2-CG2 4.39Å; L69-T71 HydrophobicContact CD2-CG2 3.92Å; L69-T71 PolarHBondContact O-N 3.15Å; T71-Q73 PolarHBondContact O-N 2.71Å |
| 72 | M | 34.9 | Very low | 30.3 | Very low | 39 Ų | 39 | 99 Ų | 99 | 19% | 0.192 | 58% | 0.581 | C | S | . | * | E | Extended strand (participates in β ladder) | trans | -80.3 | 97.8 | 167.9 | -54.6 | -168.9 | -124.5 | 0 | 0 | 108.4 | S50 A52 H70 Y99 | S50-M72 WeakPolarHBondContact O-CB 3.24Å; A52-M72 HydrophobicContact CB-CE 3.16Å; H70-M72 PolarHBondContact O-N 3.19Å; M72-Y99 HydrophobicContact CB-CD1 3.7Å; M72-Y99 HydrophobicContact CB-CE1 3.85Å; M72-Y99 HydrophobicContact CG-CD1 4.09Å; M72-Y99 HydrophobicContact CG-CE1 4.27Å; M72-Y99 HydrophobicContact SD-CD1 3.84Å; M72-Y99 HydrophobicContact SD-CD2 4.4Å; M72-Y99 HydrophobicContact SD-CE1 3.59Å; M72-Y99 VanDerWaalsContact SD-CE1 3.59Å; M72-Y99 HydrophobicContact SD-CE2 4.18Å; M72-Y99 HydrophobicContact SD-CG 4.23Å |
| 73 | Q | 34.7 | Very low | 30.2 | Very low | 143 Ų | 143 | 100 Ų | 100 | 67% | 0.668 | 58% | 0.581 | S | S | * | * | | | trans | -84.8 | 130.5 | 164.3 | -164.3 | 173.6 | -4.8 | 0 | 0 | 108 | T71 M75 | T71-Q73 PolarHBondContact O-N 2.71Å; Q73-M75 PolarHBondContact O-N 3.23Å |
| 74 | P | 34.8 | Very low | 30.2 | Very low | 55 Ų | 55 | 96.7 Ų | 96.7 | 36% | 0.357 | 57% | 0.572 | S | S | . | * | B | Isolated β-bridge | trans | -58.5 | 128.1 | 167 | 24.5 | -31 | 0 | 0 | 0 | 107.7 | D49 G76 | D49-P74 WeakPolarHBondContact OD1-CD 3.38Å; P74-G76 PolarHBondContact O-N 2.88Å |
| 75 | M | 34.2 | Very low | 30.2 | Very low | 104 Ų | 104 | 96.4 Ų | 96.4 | 51% | 0.512 | 58% | 0.581 | S | S | . | * | | | trans | -65 | 85.4 | 168.1 | -64.9 | -161.9 | -33.7 | 0 | 0 | 108.2 | Q73 K98 L100 | Q73-M75 PolarHBondContact O-N 3.23Å; M75-K98 HydrophobicContact CE-CB 3.62Å; M75-K98 HydrophobicContact CE-CD 4.18Å; M75-L100 HydrophobicContact CG-CB 4.09Å; M75-L100 HydrophobicContact SD-CB 4.12Å; M75-L100 HydrophobicContact SD-CD1 4.5Å |
| 76 | G | 33.5 | Very low | 30.3 | Very low | 57 Ų | 57 | 94.1 Ų | 94.1 | 59% | 0.588 | 56% | 0.563 | S | S | * | * | | | trans | -58 | 132.1 | 147.2 | 0 | 0 | 0 | 0 | 0 | 106 | P74 L78 | P74-G76 PolarHBondContact O-N 2.88Å; G76-L78 PolarHBondContact O-N 3.43Å |
| 77 | M | 31.7 | Very low | 30.4 | Very low | 138 Ų | 138 | 96 Ų | 96 | 68% | 0.68 | 57% | 0.574 | S | S | * | * | | | trans | -52.8 | 103.8 | 173 | -77 | -176.7 | 82.3 | 0 | 0 | 108.3 | G79 V80 | M77-G79 PolarHBondContact O-N 3.41Å; M77-V80 HydrophobicContact CB-CB 4.06Å; M77-V80 HydrophobicContact CB-CG2 4.28Å; M77-V80 HydrophobicContact CE-CB 4.1Å; M77-V80 HydrophobicContact CE-CG2 3.22Å; M77-V80 PolarHBondContact O-N 3.45Å; M77-V80 HydrophobicContact SD-CB 3.92Å; M77-V80 HydrophobicContact SD-CG1 4.49Å; M77-V80 HydrophobicContact SD-CG2 3.72Å |
| 78 | L | 32.6 | Very low | 30.3 | Very low | 161 Ų | 161 | 99.1 Ų | 99.1 | 84% | 0.843 | 58% | 0.58 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.9 | 95.8 | 163.1 | -80.8 | 161.4 | 0 | 0 | 0 | 105.8 | G76 | G76-L78 PolarHBondContact O-N 3.43Š|
| 79 | G | 28.8 | Very low | 29.9 | Very low | 75 Ų | 75 | 107.8 Ų | 107.8 | 77% | 0.773 | 61% | 0.612 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 124.8 | 1.6 | 174.6 | 0 | 0 | 0 | 0 | 0 | 118 | M77 | M77-G79 PolarHBondContact O-N 3.41Š|
| 80 | V | 27.2 | Very low | 29.6 | Very low | 74 Ų | 74 | 106.7 Ų | 106.7 | 45% | 0.448 | 61% | 0.61 | S | S | . | * | | | trans | -118.4 | 120.4 | 173.9 | -179.6 | 0 | 0 | 0 | 0 | 111 | M77 L82 | M77-V80 HydrophobicContact CB-CB 4.06Å; M77-V80 HydrophobicContact CB-CG2 4.28Å; M77-V80 HydrophobicContact CE-CB 4.1Å; M77-V80 HydrophobicContact CE-CG2 3.22Å; M77-V80 PolarHBondContact O-N 3.45Å; M77-V80 HydrophobicContact SD-CB 3.92Å; M77-V80 HydrophobicContact SD-CG1 4.49Å; M77-V80 HydrophobicContact SD-CG2 3.72Å; V80-L82 PolarHBondContact O-N 2.81Å; V80-L82 VanDerWaalsContact O-N 3.15Å |
| 81 | P | 24.8 | Very low | 29.2 | Very low | 111 Ų | 111 | 113.5 Ų | 113.5 | 72% | 0.721 | 65% | 0.647 | S | S | * | * | | | trans | -67.5 | 116.3 | -179.1 | 28.4 | -31.9 | 0 | 0 | 0 | 109.2 | L83 | P81-L83 VanDerWaalsContact C-N 3.27Å; P81-L83 PolarHBondContact O-N 3.46Å |
| 82 | L | 27.1 | Very low | 28.9 | Very low | 172 Ų | 172 | 114.2 Ų | 114.2 | 90% | 0.901 | 65% | 0.654 | S | S | * | * | S | Bend | trans | 49.4 | 34.8 | 133 | -127 | 136.5 | 0 | 0 | 0 | 117.3 | V80 | V80-L82 PolarHBondContact O-N 2.81Å; V80-L82 VanDerWaalsContact O-N 3.15Å |
| 83 | L | 23.8 | Very low | 28.4 | Very low | 142 Ų | 142 | 115.4 Ų | 115.4 | 74% | 0.743 | 68% | 0.677 | S | S | * | * | S | Bend | trans | -160 | 128 | 166.9 | -92.9 | 122.5 | 0 | 0 | 0 | 108.1 | P81 | P81-L83 VanDerWaalsContact C-N 3.27Å; P81-L83 PolarHBondContact O-N 3.46Å |
| 84 | L | 24 | Very low | 28 | Very low | 134 Ų | 134 | 115.3 Ų | 115.3 | 70% | 0.702 | 68% | 0.676 | S | S | * | * | | | trans | 75.4 | 69.9 | 173.9 | -58.4 | 131.2 | 0 | 0 | 0 | 116.3 | T86 | L84-T86 HydrophobicContact CB-CG2 4.22Å; L84-T86 HydrophobicContact CD2-CG2 3.57Å; L84-T86 PolarHBondContact O-N 3.02Å |
| 85 | S | 25.5 | Very low | 27.7 | Very low | 125 Ų | 125 | 122.4 Ų | 122.4 | 87% | 0.874 | 70% | 0.696 | S | S | * | * | | | trans | -68.3 | 77.8 | 137.9 | 72.6 | 0 | 0 | 0 | 0 | 107.7 | A87 | S85-A87 VanDerWaalsContact C-N 3.27Å; S85-A87 PolarHBondContact O-N 3.14Å |
| 86 | T | 27.5 | Very low | 27.5 | Very low | 94 Ų | 94 | 126.8 Ų | 126.8 | 58% | 0.577 | 71% | 0.712 | S | S | * | * | | | trans | -70.9 | 94.3 | 166.8 | 34.6 | 0 | 0 | 0 | 0 | 107.3 | L84 M88 | L84-T86 HydrophobicContact CB-CG2 4.22Å; L84-T86 HydrophobicContact CD2-CG2 3.57Å; L84-T86 PolarHBondContact O-N 3.02Å; T86-M88 PolarHBondContact O-N 3.13Å |
| 87 | A | 29.2 | Very low | 27.4 | Very low | 75 Ų | 75 | 129.8 Ų | 129.8 | 62% | 0.62 | 71% | 0.709 | S | S | * | * | | | trans | -52 | 100.6 | 145.7 | 0 | 0 | 0 | 0 | 0 | 105.8 | S85 Y89 | S85-A87 VanDerWaalsContact C-N 3.27Å; S85-A87 PolarHBondContact O-N 3.14Å; A87-Y89 PolarHBondContact O-N 3.48Å |
| 88 | M | 27.4 | Very low | 27.4 | Very low | 163 Ų | 163 | 130.7 Ų | 130.7 | 80% | 0.803 | 71% | 0.709 | S | S | * | * | | | trans | -61.4 | 110.2 | 168.8 | -84.3 | -174 | -88.5 | 0 | 0 | 105.9 | T86 V90 | T86-M88 PolarHBondContact O-N 3.13Å; M88-V90 PolarHBondContact O-N 2.99Å |
| 89 | Y | 25.2 | Very low | 27.5 | Very low | 219 Ų | 219 | 126.4 Ų | 126.4 | 86% | 0.859 | 68% | 0.683 | S | S | * | * | | | trans | -67.4 | 80.9 | 172.9 | -145.3 | -93 | 0 | 0 | 0 | 106.7 | A87 N91 | A87-Y89 PolarHBondContact O-N 3.48Å; Y89-N91 PolarHBondContact O-N 3.37Å |
| 90 | V | 26.2 | Very low | 27.6 | Very low | 84 Ų | 84 | 126.3 Ų | 126.3 | 51% | 0.509 | 66% | 0.664 | S | S | . | * | | | trans | -70.6 | 125.8 | 168.3 | -168.7 | 0 | 0 | 0 | 0 | 105.1 | M88 S92 | M88-V90 PolarHBondContact O-N 2.99Å; V90-S92 PolarHBondContact O-N 2.71Å |
| 91 | N | 27.1 | Very low | 27.9 | Very low | 160 Ų | 160 | 129.8 Ų | 129.8 | 86% | 0.856 | 67% | 0.67 | S | S | * | * | S | Bend | trans | -67.9 | 33.3 | -168.1 | -147.5 | 6.1 | 0 | 0 | 0 | 114.1 | Y89 | Y89-N91 PolarHBondContact O-N 3.37Š|
| 92 | S | 26.6 | Very low | 28.2 | Very low | 73 Ų | 73 | 127 Ų | 127 | 51% | 0.51 | 65% | 0.651 | S | S | . | * | S | Bend | trans | -153.9 | 43.1 | -173.9 | 55.6 | 0 | 0 | 0 | 0 | 111 | V90 H94 | V90-S92 PolarHBondContact O-N 2.71Å; S92-H94 PolarHBondContact O-CD2 2.83Å; S92-H94 PolarHBondContact O-N 2.79Å |
| 93 | G | 24.9 | Very low | 28.6 | Very low | 65 Ų | 65 | 126 Ų | 126 | 67% | 0.67 | 64% | 0.636 | S | S | * | * | S | Bend | trans | 57 | 3.9 | 159.6 | 0 | 0 | 0 | 0 | 0 | 119.3 | | |
| 94 | H | 25.5 | Very low | 29 | Very low | 140 Ų | 140 | 122.4 Ų | 122.4 | 65% | 0.648 | 62% | 0.617 | S | S | * | * | | | trans | -112 | 118.2 | -174.3 | -74.2 | -77.4 | 0 | 0 | 0 | 110.3 | S92 F96 | S92-H94 PolarHBondContact O-CD2 2.83Å; S92-H94 PolarHBondContact O-N 2.79Å; H94-F96 HydrophobicContact CB-CE2 4.47Å |
| 95 | W | 28.4 | Very low | 29.2 | Very low | 205 Ų | 205 | 122.6 Ų | 122.6 | 78% | 0.777 | 61% | 0.614 | S | S | * | * | | | trans | -100.2 | 102.2 | -176.3 | -48.2 | 40.8 | 0 | 0 | 0 | 105.8 | K97 | W95-K97 PolarHBondContact O-N 3.44Å; W95-K97 VanDerWaalsContact O-N 3.13Å |
| 96 | F | 30.2 | Very low | 29.3 | Very low | 196 Ų | 196 | 124.7 Ų | 124.7 | 86% | 0.86 | 60% | 0.604 | S | S | * | * | | | trans | -78.8 | 94.2 | 172.3 | -76.2 | -85 | 0 | 0 | 0 | 109.1 | H94 K98 | H94-F96 HydrophobicContact CB-CE2 4.47Å; F96-K98 PolarHBondContact O-N 2.89Å |
| 97 | K | 32.1 | Very low | 29.2 | Very low | 119 Ų | 119 | 123.2 Ų | 123.2 | 52% | 0.517 | 61% | 0.608 | S | S | . | * | | | trans | -76.1 | 115.3 | 163.7 | -83.7 | -178.1 | 176 | -179.5 | 0 | 108.2 | W95 Y99 | W95-K97 PolarHBondContact O-N 3.44Å; W95-K97 VanDerWaalsContact O-N 3.13Å; K97-Y99 HydrophobicContact CB-CD2 4.32Å; K97-Y99 HydrophobicContact CB-CE1 4.2Å; K97-Y99 HydrophobicContact CB-CE2 3.66Å; K97-Y99 HydrophobicContact CD-CE1 4.24Å; K97-Y99 VanDerWaalsContact CD-OH 3.3Å; K97-Y99 WeakPolarHBondContact CD-OH 3.44Å; K97-Y99 VanDerWaalsContact O-CD2 3.31Å; K97-Y99 WeakPolarHBondContact O-CD2 3.31Å; K97-Y99 PolarHBondContact O-N 3.18Å |
| 98 | K | 31.8 | Very low | 29.2 | Very low | 158 Ų | 158 | 122.2 Ų | 122.2 | 69% | 0.687 | 60% | 0.597 | S | S | * | * | P | Polyproline II helix | trans | -71.9 | 117.6 | 164.5 | -80.4 | -174.8 | 177.8 | -177.4 | 0 | 107.8 | M75 F96 | M75-K98 HydrophobicContact CE-CB 3.62Å; M75-K98 HydrophobicContact CE-CD 4.18Å; F96-K98 PolarHBondContact O-N 2.89Å |
| 99 | Y | 33.5 | Very low | 29.2 | Very low | 71 Ų | 71 | 123 Ų | 123 | 28% | 0.278 | 60% | 0.604 | S | S | . | * | B | Isolated β-bridge | trans | -99 | 132.6 | 172.4 | -62.8 | -77.2 | 0 | 0 | 0 | 108.9 | M72 K97 | M72-Y99 HydrophobicContact CB-CD1 3.7Å; M72-Y99 HydrophobicContact CB-CE1 3.85Å; M72-Y99 HydrophobicContact CG-CD1 4.09Å; M72-Y99 HydrophobicContact CG-CE1 4.27Å; M72-Y99 HydrophobicContact SD-CD1 3.84Å; M72-Y99 HydrophobicContact SD-CD2 4.4Å; M72-Y99 HydrophobicContact SD-CE1 3.59Å; M72-Y99 VanDerWaalsContact SD-CE1 3.59Å; M72-Y99 HydrophobicContact SD-CE2 4.18Å; M72-Y99 HydrophobicContact SD-CG 4.23Å; K97-Y99 HydrophobicContact CB-CD2 4.32Å; K97-Y99 HydrophobicContact CB-CE1 4.2Å; K97-Y99 HydrophobicContact CB-CE2 3.66Å; K97-Y99 HydrophobicContact CD-CE1 4.24Å; K97-Y99 VanDerWaalsContact CD-OH 3.3Å; K97-Y99 WeakPolarHBondContact CD-OH 3.44Å; K97-Y99 VanDerWaalsContact O-CD2 3.31Å; K97-Y99 WeakPolarHBondContact O-CD2 3.31Å; K97-Y99 PolarHBondContact O-N 3.18Å |
| 100 | L | 31.5 | Very low | 29.3 | Very low | 72 Ų | 72 | 122.2 Ų | 122.2 | 38% | 0.377 | 60% | 0.599 | S | S | . | * | P | Polyproline II helix | trans | -80.7 | 120.2 | 166.6 | -170.2 | 83 | 0 | 0 | 0 | 107 | M75 | M75-L100 HydrophobicContact CG-CB 4.09Å; M75-L100 HydrophobicContact SD-CB 4.12Å; M75-L100 HydrophobicContact SD-CD1 4.5Å |
| 101 | Y | 34.2 | Very low | 29.5 | Very low | 147 Ų | 147 | 120.6 Ų | 120.6 | 58% | 0.576 | 59% | 0.592 | S | S | * | * | | | trans | -86.9 | 114.6 | 174.5 | -65.6 | -86.7 | 0 | 0 | 0 | 108.8 | | |
| 102 | T | 31.6 | Very low | 29.5 | Very low | 54 Ų | 54 | 117.2 Ų | 117.2 | 33% | 0.331 | 59% | 0.586 | S | S | . | * | | | trans | -98.1 | 115.5 | 170.7 | -29.4 | 0 | 0 | 0 | 0 | 108 | | |
| 103 | Y | 34.4 | Very low | 29.5 | Very low | 149 Ų | 149 | 117.9 Ų | 117.9 | 58% | 0.584 | 59% | 0.591 | S | S | * | * | | | trans | -78.9 | 120 | 171.1 | -74.3 | -85.9 | 0 | 0 | 0 | 108.4 | | |
| 104 | I | 32.1 | Very low | 29.7 | Very low | 68 Ų | 68 | 119 Ų | 119 | 35% | 0.349 | 58% | 0.58 | S | S | . | * | | | trans | -118.5 | 97 | 169.8 | -51.9 | 177 | 0 | 0 | 0 | 106.6 | Y106 | I104-Y106 HydrophobicContact CB-CE2 4.31Å; I104-Y106 HydrophobicContact CG2-CD2 3.73Å; I104-Y106 HydrophobicContact CG2-CE2 3.35Å; I104-Y106 PolarHBondContact O-N 3.46Å |
| 105 | E | 29.4 | Very low | 30 | Very low | 137 Ų | 137 | 116 Ų | 116 | 64% | 0.64 | 58% | 0.575 | S | S | * | * | | | trans | -79.9 | 110.1 | 168.2 | -75.8 | -174.3 | 162.6 | 0 | 0 | 108.8 | S111 | E105-S111 WeakPolarHBondContact O-CB 3.11Š|
| 106 | Y | 26.5 | Very low | 29.8 | Very low | 169 Ų | 169 | 114.4 Ų | 114.4 | 66% | 0.663 | 57% | 0.574 | S | S | * | * | | | trans | -86.5 | 116.5 | 165.2 | -78.5 | -84.3 | 0 | 0 | 0 | 108.5 | I104 | I104-Y106 HydrophobicContact CB-CE2 4.31Å; I104-Y106 HydrophobicContact CG2-CD2 3.73Å; I104-Y106 HydrophobicContact CG2-CE2 3.35Å; I104-Y106 PolarHBondContact O-N 3.46Å |
| 107 | G | 26.6 | Very low | 29.6 | Very low | 63 Ų | 63 | 111.2 Ų | 111.2 | 65% | 0.649 | 57% | 0.565 | S | S | * | * | S | Bend | trans | 135.3 | 13.4 | 171.1 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 108 | S | 27.6 | Very low | 29.5 | Very low | 55 Ų | 55 | 108.7 Ų | 108.7 | 39% | 0.385 | 56% | 0.557 | S | S | . | * | | | trans | -129.4 | 134.4 | 173.5 | 171.9 | 0 | 0 | 0 | 0 | 109.4 | R110 S111 | S108-R110 PolarHBondContact O-N 3.27Å; S108-R110 PolarHBondContact OG-N 3.48Å; S108-S111 WeakPolarHBondContact O-CB 3.39Å; S108-S111 PolarHBondContact O-N 3.28Å; S108-S111 PolarHBondContact O-OG 2.89Å |
| 109 | D | 27.3 | Very low | 29.3 | Very low | 178 Ų | 178 | 107.1 Ų | 107.1 | 95% | 0.952 | 56% | 0.555 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -58.4 | -3 | 174.7 | -70.6 | -43.1 | 0 | 0 | 0 | 113.6 | | |
| 110 | R | 28.3 | Very low | 28.9 | Very low | 204 Ų | 204 | 106.7 Ų | 106.7 | 77% | 0.77 | 57% | 0.567 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -96.8 | -3.7 | 171.6 | -65.1 | -175.8 | 175.5 | -177.3 | -1.1 | 114.8 | S108 A112 S113 | S108-R110 PolarHBondContact O-N 3.27Å; S108-R110 PolarHBondContact OG-N 3.48Å; R110-A112 VanDerWaalsContact C-N 3.26Å; R110-A112 PolarHBondContact O-N 2.86Å; R110-S113 PolarHBondContact O-OG 3.04Å |
| 111 | S | 30.3 | Very low | 28.6 | Very low | 50 Ų | 50 | 108.8 Ų | 108.8 | 35% | 0.35 | 58% | 0.578 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -75.9 | -7.7 | -173.5 | 62 | 0 | 0 | 0 | 0 | 114.9 | E105 S108 S113 | E105-S111 WeakPolarHBondContact O-CB 3.11Å; S108-S111 WeakPolarHBondContact O-CB 3.39Å; S108-S111 PolarHBondContact O-N 3.28Å; S108-S111 PolarHBondContact O-OG 2.89Å; S111-S113 VanDerWaalsContact C-N 3.34Å; S111-S113 PolarHBondContact O-N 2.96Å |
| 112 | A | 26.7 | Very low | 28.4 | Very low | 88 Ų | 88 | 105.9 Ų | 105.9 | 73% | 0.727 | 58% | 0.579 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.4 | -12.8 | 177.3 | 0 | 0 | 0 | 0 | 0 | 114.5 | R110 S115 | R110-A112 VanDerWaalsContact C-N 3.26Å; R110-A112 PolarHBondContact O-N 2.86Å; A112-S115 PolarHBondContact O-OG 3.39Å |
| 113 | S | 26.6 | Very low | 28.1 | Very low | 88 Ų | 88 | 108.5 Ų | 108.5 | 62% | 0.615 | 60% | 0.599 | S | S | * | * | S | Bend | trans | -105.8 | -10.9 | -172.1 | 56.8 | 0 | 0 | 0 | 0 | 115.4 | R110 S111 S115 | R110-S113 PolarHBondContact O-OG 3.04Å; S111-S113 VanDerWaalsContact C-N 3.34Å; S111-S113 PolarHBondContact O-N 2.96Å; S113-S115 VanDerWaalsContact C-N 3.33Å |
| 114 | I | 29.4 | Very low | 27.6 | Very low | 88 Ų | 88 | 105.8 Ų | 105.8 | 45% | 0.451 | 60% | 0.602 | S | S | . | * | H | α-helix | trans | -78.9 | -19.9 | -177.4 | -65.7 | 171.1 | 0 | 0 | 0 | 112 | F116 I118 | I114-F116 VanDerWaalsContact C-N 3.3Å; I114-F116 PolarHBondContact O-N 3.46Å; I114-I118 HydrophobicContact CG2-CD1 4.19Å |
| 115 | S | 31.3 | Very low | 27.4 | Very low | 78 Ų | 78 | 109.9 Ų | 109.9 | 55% | 0.545 | 62% | 0.623 | S | S | . | * | H | α-helix | trans | -70.3 | -16.5 | -175 | 28.4 | 0 | 0 | 0 | 0 | 115.1 | A112 S113 | A112-S115 PolarHBondContact O-OG 3.39Å; S113-S115 VanDerWaalsContact C-N 3.33Å |
| 116 | F | 25.3 | Very low | 27.2 | Very low | 171 Ų | 171 | 114.6 Ų | 114.6 | 75% | 0.75 | 64% | 0.635 | S | S | * | * | H | α-helix | trans | -102.8 | -21.6 | 177.9 | -84.2 | -86.2 | 0 | 0 | 0 | 114.9 | I114 | I114-F116 VanDerWaalsContact C-N 3.3Å; I114-F116 PolarHBondContact O-N 3.46Å |
| 117 | L | 25.8 | Very low | 27.2 | Very low | 129 Ų | 129 | 115.4 Ų | 115.4 | 68% | 0.675 | 65% | 0.647 | S | S | * | * | H | α-helix | trans | -78 | -28.1 | -173.8 | -149.9 | 85.3 | 0 | 0 | 0 | 113.2 | L119 A120 | L117-L119 VanDerWaalsContact C-N 3.29Å; L117-L119 PolarHBondContact O-N 3.3Å; L117-A120 PolarHBondContact O-N 3.39Å |
| 118 | I | 29.6 | Very low | 27.1 | Very low | 66 Ų | 66 | 117.5 Ų | 117.5 | 34% | 0.338 | 65% | 0.652 | S | S | . | * | H | α-helix | trans | -70.7 | -26.5 | -177.5 | -62.3 | 175.4 | 0 | 0 | 0 | 111.8 | I114 A120 | I114-I118 HydrophobicContact CG2-CD1 4.19Å; I118-A120 VanDerWaalsContact C-N 3.32Å; I118-A120 PolarHBondContact O-N 2.82Å |
| 119 | L | 27.9 | Very low | 27 | Very low | 124 Ų | 124 | 123.3 Ų | 123.3 | 65% | 0.649 | 68% | 0.679 | S | S | * | * | H | α-helix | trans | -72.5 | -22.7 | 176.9 | -99.3 | 147.4 | 0 | 0 | 0 | 113.5 | L117 | L117-L119 VanDerWaalsContact C-N 3.29Å; L117-L119 PolarHBondContact O-N 3.3Å |
| 120 | A | 24.5 | Very low | 26.8 | Very low | 63 Ų | 63 | 117.5 Ų | 117.5 | 52% | 0.521 | 66% | 0.661 | S | S | . | * | H | α-helix | trans | -90 | -22.4 | -173.8 | 0 | 0 | 0 | 0 | 0 | 114.3 | L117 I118 S123 | L117-A120 PolarHBondContact O-N 3.39Å; I118-A120 VanDerWaalsContact C-N 3.32Å; I118-A120 PolarHBondContact O-N 2.82Å; A120-S123 PolarHBondContact O-OG 3.16Å; A120-S123 VanDerWaalsContact O-OG 3.04Å |
| 121 | N | 26.3 | Very low | 26.7 | Very low | 115 Ų | 115 | 116 Ų | 116 | 62% | 0.615 | 67% | 0.668 | S | S | * | * | H | α-helix | trans | -99.9 | -5.8 | -173.3 | -104.9 | -2.6 | 0 | 0 | 0 | 115.5 | S123 | N121-S123 PolarHBondContact O-N 3.41Å |
| 122 | C | 28.3 | Very low | 26.5 | Very low | 87 Ų | 87 | 123.5 Ų | 123.5 | 59% | 0.588 | 69% | 0.689 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.1 | -6.8 | 174.8 | -69.2 | 0 | 0 | 0 | 0 | 113.9 | | |
| 123 | S | 26.7 | Very low | 26.3 | Very low | 108 Ų | 108 | 125.2 Ų | 125.2 | 76% | 0.755 | 69% | 0.691 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85.1 | -9.8 | -179.5 | 44.3 | 0 | 0 | 0 | 0 | 114.4 | A120 N121 | A120-S123 PolarHBondContact O-OG 3.16Å; A120-S123 VanDerWaalsContact O-OG 3.04Å; N121-S123 PolarHBondContact O-N 3.41Å |
| 124 | S | 23.6 | Very low | 26.3 | Very low | 92 Ų | 92 | 128.5 Ų | 128.5 | 64% | 0.643 | 70% | 0.7 | S | S | * | * | S | Bend | trans | -108 | -9.7 | -177.6 | 105.2 | 0 | 0 | 0 | 0 | 115.9 | R126 | S124-R126 VanDerWaalsContact C-N 3.29Å; S124-R126 PolarHBondContact O-N 3.41Å |
| 125 | L | 27.4 | Very low | 26 | Very low | 154 Ų | 154 | 129.7 Ų | 129.7 | 81% | 0.806 | 72% | 0.717 | S | S | * | * | | | trans | -84.9 | 73.3 | 179.5 | -98.6 | 138 | 0 | 0 | 0 | 110.7 | | |
| 126 | R | 24.5 | Very low | 25.9 | Very low | 237 Ų | 237 | 134.2 Ų | 134.2 | 89% | 0.894 | 73% | 0.731 | S | S | * | * | | | trans | -61.1 | 133.4 | 166.7 | -100.7 | -177.8 | 177.1 | 173.9 | -0.2 | 109.8 | S124 S128 | S124-R126 VanDerWaalsContact C-N 3.29Å; S124-R126 PolarHBondContact O-N 3.41Å; R126-S128 PolarHBondContact O-N 3.42Å |
| 127 | M | 28.1 | Very low | 26 | Very low | 185 Ų | 185 | 135.4 Ų | 135.4 | 91% | 0.911 | 76% | 0.76 | S | S | * | * | | | trans | -49.3 | 122.2 | 174.9 | -65.8 | 179.6 | 163.2 | 0 | 0 | 112.8 | | |
| 128 | S | 23.7 | Very low | 26.1 | Very low | 108 Ų | 108 | 135.7 Ų | 135.7 | 76% | 0.755 | 77% | 0.765 | S | S | * | * | | | trans | -152.8 | 127.8 | 152.2 | 57.1 | 0 | 0 | 0 | 0 | 109.5 | R126 G130 | R126-S128 PolarHBondContact O-N 3.42Å; S128-G130 PolarHBondContact O-N 3.1Å |
| 129 | N | 24.6 | Very low | 25.9 | Very low | 177 Ų | 177 | 139.4 Ų | 139.4 | 95% | 0.947 | 79% | 0.787 | S | S | * | * | S | Bend | trans | -35.8 | 124.8 | 179 | -61.7 | -37.6 | 0 | 0 | 0 | 113.7 | | |
| 130 | G | 24.2 | Very low | 25.8 | Very low | 56 Ų | 56 | 140.2 Ų | 140.2 | 58% | 0.577 | 80% | 0.795 | S | S | * | * | | | trans | 144 | 102.8 | 172.8 | 0 | 0 | 0 | 0 | 0 | 111.7 | S128 Y132 | S128-G130 PolarHBondContact O-N 3.1Å; G130-Y132 PolarHBondContact O-N 2.98Å; G130-Y132 VanDerWaalsContact O-N 3.1Å |
| 131 | L | 25.7 | Very low | 25.8 | Very low | 173 Ų | 173 | 144.8 Ų | 144.8 | 91% | 0.906 | 81% | 0.811 | S | S | * | * | | | trans | -48.6 | 110.5 | 160.3 | -80.9 | 146.8 | 0 | 0 | 0 | 109.3 | | |
| 132 | Y | 25.5 | Very low | 25.8 | Very low | 206 Ų | 206 | 146.6 Ų | 146.6 | 81% | 0.808 | 82% | 0.823 | S | S | * | * | | | trans | -139.7 | 115.8 | 157.6 | -73.6 | -70.3 | 0 | 0 | 0 | 112.2 | G130 | G130-Y132 PolarHBondContact O-N 2.98Å; G130-Y132 VanDerWaalsContact O-N 3.1Å |
| 133 | T | 23.9 | Very low | 25.6 | Very low | 125 Ų | 125 | 150.6 Ų | 150.6 | 77% | 0.767 | 84% | 0.839 | S | S | * | * | | | trans | 16.5 | 121.3 | 136.3 | 38.5 | 0 | 0 | 0 | 0 | 118.2 | S135 | T133-S135 PolarHBondContact O-N 3.39Š|
| 134 | I | 26.3 | Very low | 25.6 | Very low | 157 Ų | 157 | 153.6 Ų | 153.6 | 81% | 0.805 | 85% | 0.845 | S | S | * | * | | | trans | -73.8 | 112.1 | 164.2 | -61.1 | 164.3 | 0 | 0 | 0 | 107.6 | M136 | I134-M136 HydrophobicContact CG2-CG 4.26Š|
| 135 | S | 22.7 | Very low | 25.7 | Very low | 113 Ų | 113 | 158.4 Ų | 158.4 | 79% | 0.79 | 86% | 0.86 | S | S | * | * | | | trans | -90.8 | 126.4 | 159.5 | 52.8 | 0 | 0 | 0 | 0 | 108.4 | T133 | T133-S135 PolarHBondContact O-N 3.39Š|
| 136 | M | 29.2 | Very low | 25.6 | Very low | 172 Ų | 172 | 158.8 Ų | 158.8 | 85% | 0.847 | 87% | 0.865 | S | S | * | * | | | trans | -96.1 | 150.1 | 167.5 | -73.4 | -160.9 | -178.3 | 0 | 0 | 110.1 | I134 | I134-M136 HydrophobicContact CG2-CG 4.26Š|
| 137 | S | 28.6 | Very low | 25.7 | Very low | 196 Ų | 196 | 151.6 Ų | 151.6 | 100% | 1.371 | 86% | 0.862 | S | S | * | * | | | trans | 78.8 | 0 | -173.9 | 79.4 | 0 | 0 | 0 | 0 | 116.3 | | |