| 1 | M | 37.6 | Very low | 45.6 | Very low | 251 Ų | 251 | 153 Ų | 153 | 100% | 1.236 | 77% | 0.771 | S | S | * | * | | | | 0 | 95.7 | 0 | -69.6 | -78.9 | -170.7 | 0 | 0 | 107.8 | | |
| 2 | A | 44.5 | Very low | 45.8 | Very low | 90 Ų | 90 | 145.5 Ų | 145.5 | 74% | 0.744 | 74% | 0.739 | S | S | * | * | | | trans | -104.1 | 122.5 | -177.3 | 0 | 0 | 0 | 0 | 0 | 109.2 | | |
| 3 | H | 39.3 | Very low | 46 | Very low | 199 Ų | 199 | 139.1 Ų | 139.1 | 92% | 0.921 | 72% | 0.715 | S | S | * | * | | | trans | -155.7 | 60.3 | 161.9 | -91 | -67.1 | 0 | 0 | 0 | 109.8 | | |
| 4 | R | 47.8 | Very low | 46.4 | Very low | 244 Ų | 244 | 134.2 Ų | 134.2 | 92% | 0.921 | 71% | 0.706 | S | S | * | * | | | trans | -120.4 | 63.6 | 169.8 | -162.9 | -178.8 | -179 | -179.3 | 1.1 | 109.4 | | |
| 5 | G | 47.3 | Very low | 46.8 | Very low | 65 Ų | 65 | 140.7 Ų | 140.7 | 67% | 0.67 | 72% | 0.717 | S | S | * | * | | | trans | -159.7 | 93.9 | 179.5 | 0 | 0 | 0 | 0 | 0 | 110.6 | | |
| 6 | G | 47.6 | Very low | 47.2 | Very low | 41 Ų | 41 | 145.3 Ų | 145.3 | 42% | 0.423 | 72% | 0.723 | S | S | . | * | S | Bend | trans | -172.7 | -26.7 | 175.7 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 7 | E | 46.3 | Very low | 47.4 | Very low | 173 Ų | 173 | 142.9 Ų | 142.9 | 81% | 0.808 | 71% | 0.71 | S | S | * | * | S | Bend | trans | -84 | -17.2 | 179.8 | -90.2 | -160.2 | 138.7 | 0 | 0 | 114.8 | D9 | E7-D9 VanDerWaalsContact C-N 3.34Å; E7-D9 PolarHBondContact O-N 3.06Å |
| 8 | R | 46.7 | Very low | 48.2 | Very low | 193 Ų | 193 | 139.4 Ų | 139.4 | 73% | 0.728 | 72% | 0.717 | S | S | * | * | H | α-helix | trans | -80.5 | -13.8 | -175.2 | -76.9 | -173.5 | -68.1 | -142.6 | -1.9 | 114.1 | T12 | R8-T12 WeakPolarHBondContact O-CG2 3.43Å |
| 9 | D | 47.6 | Very low | 48.8 | Very low | 110 Ų | 110 | 135.8 Ų | 135.8 | 59% | 0.588 | 70% | 0.702 | S | S | * | * | H | α-helix | trans | -92.8 | -16.7 | -170.4 | -57.9 | -39.8 | 0 | 0 | 0 | 113.7 | E7 T12 S13 | E7-D9 VanDerWaalsContact C-N 3.34Å; E7-D9 PolarHBondContact O-N 3.06Å; D9-T12 VanDerWaalsContact C-CG2 3.49Å; D9-T12 VanDerWaalsContact CA-CG2 3.45Å; D9-T12 WeakPolarHBondContact O-CG2 3.42Å; D9-S13 PolarHBondContact O-OG 3.28Å |
| 10 | F | 48.3 | Very low | 49.7 | Very low | 157 Ų | 157 | 132 Ų | 132 | 69% | 0.689 | 69% | 0.688 | S | S | * | * | H | α-helix | trans | -84.9 | -35.7 | 178 | -67.8 | -77.3 | 0 | 0 | 0 | 113.4 | S13 A14 | F10-S13 WeakPolarHBondContact CA-OG 3.41Å; F10-S13 PolarHBondContact O-OG 3.31Å; F10-A14 PolarHBondContact O-N 3.35Å |
| 11 | Q | 49.3 | Very low | 50.7 | Low | 160 Ų | 160 | 130.9 Ų | 130.9 | 75% | 0.748 | 68% | 0.682 | S | S | * | * | H | α-helix | trans | -75.2 | -30.5 | 177.9 | -70.3 | -155.3 | 26.3 | 0 | 0 | 112.6 | R15 | Q11-R15 WeakPolarHBondContact O-CB 3.44Å; Q11-R15 PolarHBondContact O-N 2.88Å |
| 12 | T | 47.4 | Very low | 52 | Low | 63 Ų | 63 | 122 Ų | 122 | 39% | 0.387 | 64% | 0.64 | S | S | . | * | H | α-helix | trans | -70.1 | -36.6 | 177.2 | 169.4 | 0 | 0 | 0 | 0 | 112.6 | R8 D9 R15 R16 | R8-T12 WeakPolarHBondContact O-CG2 3.43Å; D9-T12 VanDerWaalsContact C-CG2 3.49Å; D9-T12 VanDerWaalsContact CA-CG2 3.45Å; D9-T12 WeakPolarHBondContact O-CG2 3.42Å; T12-R15 PolarHBondContact O-N 3.12Å; T12-R16 PolarHBondContact O-N 2.8Å |
| 13 | S | 49.1 | Very low | 53 | Low | 62 Ų | 62 | 123 Ų | 123 | 43% | 0.434 | 63% | 0.627 | S | S | . | * | H | α-helix | trans | -68.4 | -41.6 | 177.9 | 34.5 | 0 | 0 | 0 | 0 | 112 | D9 F10 R15 R16 M17 | D9-S13 PolarHBondContact O-OG 3.28Å; F10-S13 WeakPolarHBondContact CA-OG 3.41Å; F10-S13 PolarHBondContact O-OG 3.31Å; S13-R15 VanDerWaalsContact C-N 3.32Å; S13-R15 PolarHBondContact O-N 2.88Å; S13-R16 PolarHBondContact O-N 3.45Å; S13-M17 PolarHBondContact O-N 3.47Å |
| 14 | A | 51.2 | Low | 54.5 | Low | 71 Ų | 71 | 118.9 Ų | 118.9 | 59% | 0.587 | 61% | 0.608 | S | S | * | * | H | α-helix | trans | -65.2 | -33.3 | 174.5 | 0 | 0 | 0 | 0 | 0 | 113.1 | F10 M17 | F10-A14 PolarHBondContact O-N 3.35Å; A14-M17 PolarHBondContact O-N 3.1Å |
| 15 | R | 51.9 | Low | 55.5 | Low | 231 Ų | 231 | 110.6 Ų | 110.6 | 87% | 0.872 | 58% | 0.582 | S | S | * | * | H | α-helix | trans | -77.2 | -21.1 | -179.2 | -145.7 | 172.4 | -179.4 | -172.8 | -0.9 | 113.3 | Q11 T12 S13 | Q11-R15 WeakPolarHBondContact O-CB 3.44Å; Q11-R15 PolarHBondContact O-N 2.88Å; T12-R15 PolarHBondContact O-N 3.12Å; S13-R15 VanDerWaalsContact C-N 3.32Å; S13-R15 PolarHBondContact O-N 2.88Å |
| 16 | R | 53.2 | Low | 56.1 | Low | 215 Ų | 215 | 110.2 Ų | 110.2 | 81% | 0.811 | 57% | 0.569 | S | S | * | * | H | α-helix | trans | -84 | -22.4 | 173.3 | -81.5 | -175.1 | 169.8 | -175.5 | -1.8 | 113.5 | T12 S13 G18 | T12-R16 PolarHBondContact O-N 2.8Å; S13-R16 PolarHBondContact O-N 3.45Å; R16-G18 PolarHBondContact O-N 2.88Å |
| 17 | M | 51.7 | Low | 56.8 | Low | 104 Ų | 104 | 113 Ų | 113 | 51% | 0.512 | 58% | 0.577 | S | S | . | * | | | trans | -85.3 | 92.9 | 176.1 | -67.1 | -64.1 | -141.7 | 0 | 0 | 109.3 | S13 A14 T19 L21 | S13-M17 PolarHBondContact O-N 3.47Å; A14-M17 PolarHBondContact O-N 3.1Å; M17-T19 PolarHBondContact O-N 3.33Å; M17-L21 HydrophobicContact CE-CD2 4.25Å |
| 18 | G | 60.2 | Low | 57.5 | Low | 80 Ų | 80 | 113.2 Ų | 113.2 | 83% | 0.825 | 58% | 0.578 | S | S | * | * | S | Bend | trans | -61.8 | 8.4 | -178.4 | 0 | 0 | 0 | 0 | 0 | 116.2 | R16 | R16-G18 PolarHBondContact O-N 2.88Š|
| 19 | T | 60.1 | Low | 58.2 | Low | 71 Ų | 71 | 109.8 Ų | 109.8 | 44% | 0.436 | 57% | 0.57 | S | S | . | * | S | Bend | trans | -149 | 133.4 | 174.5 | 58.8 | 0 | 0 | 0 | 0 | 107.8 | M17 L21 Q24 | M17-T19 PolarHBondContact O-N 3.33Å; T19-L21 PolarHBondContact O-N 3.45Å; T19-Q24 PolarHBondContact OG1-NE2 2.84Å |
| 20 | S | 68.1 | Low | 59.1 | Low | 59 Ų | 59 | 110.2 Ų | 110.2 | 41% | 0.413 | 56% | 0.564 | S | S | . | * | | | trans | -54.1 | 131.3 | 171.9 | 152.2 | 0 | 0 | 0 | 0 | 109.5 | L22 F23 | S20-L22 PolarHBondContact O-N 3.03Å; S20-F23 PolarHBondContact O-N 3.33Å |
| 21 | L | 69.9 | Low | 60 | Low | 109 Ų | 109 | 111.1 Ų | 111.1 | 57% | 0.571 | 57% | 0.57 | S | S | * | * | G | 310 helix | trans | -51.6 | -28.7 | -176.6 | -75.6 | 161.2 | 0 | 0 | 0 | 113 | M17 T19 F23 Q24 | M17-L21 HydrophobicContact CE-CD2 4.25Å; T19-L21 PolarHBondContact O-N 3.45Å; L21-F23 VanDerWaalsContact C-N 3.27Å; L21-F23 PolarHBondContact O-N 3.01Å; L21-Q24 WeakPolarHBondContact O-CB 3.33Å; L21-Q24 PolarHBondContact O-N 3.29Å; L21-Q24 VanDerWaalsContact O-N 3.1Å |
| 22 | L | 64 | Low | 60.7 | Low | 66 Ų | 66 | 107.7 Ų | 107.7 | 35% | 0.346 | 56% | 0.557 | S | S | . | * | G | 310 helix | trans | -61.8 | -31.6 | 175.7 | -64 | 173.3 | 0 | 0 | 0 | 113.3 | S20 Q24 L25 L32 | S20-L22 PolarHBondContact O-N 3.03Å; L22-Q24 VanDerWaalsContact C-N 3.27Å; L22-Q24 PolarHBondContact O-N 2.88Å; L22-L25 HydrophobicContact CD2-CD1 4.45Å; L22-L25 PolarHBondContact O-N 3.44Å; L22-L32 HydrophobicContact CD1-CD1 4.31Å; L22-L32 HydrophobicContact CD1-CD2 4.45Å; L22-L32 HydrophobicContact CD2-CD2 3.66Å; L22-L32 HydrophobicContact CD2-CG 4.47Å |
| 23 | F | 66.4 | Low | 61.5 | Low | 111 Ų | 111 | 112 Ų | 112 | 49% | 0.487 | 58% | 0.577 | S | S | . | * | G | 310 helix | trans | -78.6 | -13.3 | 177.9 | -66 | -84.6 | 0 | 0 | 0 | 113 | S20 L21 | S20-F23 PolarHBondContact O-N 3.33Å; L21-F23 VanDerWaalsContact C-N 3.27Å; L21-F23 PolarHBondContact O-N 3.01Å |
| 24 | Q | 70.7 | Confident | 62.3 | Low | 112 Ų | 112 | 113.8 Ų | 113.8 | 52% | 0.523 | 58% | 0.581 | S | S | . | * | G | 310 helix | trans | -84.4 | -15 | 175.1 | -61.1 | 179.3 | -5 | 0 | 0 | 112.3 | T19 L21 L22 | T19-Q24 PolarHBondContact OG1-NE2 2.84Å; L21-Q24 WeakPolarHBondContact O-CB 3.33Å; L21-Q24 PolarHBondContact O-N 3.29Å; L21-Q24 VanDerWaalsContact O-N 3.1Å; L22-Q24 VanDerWaalsContact C-N 3.27Å; L22-Q24 PolarHBondContact O-N 2.88Å |
| 25 | L | 69.4 | Low | 62.7 | Low | 70 Ų | 70 | 115.2 Ų | 115.2 | 37% | 0.366 | 58% | 0.583 | S | S | . | * | S | Bend | trans | -77.2 | 151.9 | 176.2 | -60.1 | 179.2 | 0 | 0 | 0 | 111.7 | L22 E29 R30 | L22-L25 HydrophobicContact CD2-CD1 4.45Å; L22-L25 PolarHBondContact O-N 3.44Å; L25-E29 HydrophobicContact CB-CB 4.1Å; L25-E29 HydrophobicContact CD1-CB 4.49Å; L25-E29 WeakPolarHBondContact CD1-O 3.36Å; L25-R30 HydrophobicContact CB-CG 4.29Å; L25-R30 PolarHBondContact O-NE 2.95Å; L25-R30 PolarHBondContact O-NH2 2.89Å; L25-R30 VanDerWaalsContact O-NH2 3.12Å |
| 26 | S | 58.8 | Low | 63.3 | Low | 56 Ų | 56 | 111.2 Ų | 111.2 | 39% | 0.392 | 57% | 0.572 | S | S | . | * | | | trans | -61.2 | 151.5 | 171.1 | 73.4 | 0 | 0 | 0 | 0 | 110 | H28 E29 R30 | S26-H28 PolarHBondContact O-N 2.88Å; S26-E29 PolarHBondContact O-N 3.13Å; S26-E29 WeakPolarHBondContact OG-CG 3.37Å; S26-E29 PolarHBondContact OG-OE2 2.96Å; S26-R30 WeakPolarHBondContact O-CG 3.37Å; S26-R30 PolarHBondContact O-N 3.32Å |
| 27 | V | 63.5 | Low | 63.5 | Low | 100 Ų | 100 | 107.9 Ų | 107.9 | 61% | 0.606 | 57% | 0.569 | S | S | * | * | G | 310 helix | trans | -51.7 | -37.8 | -175.8 | 173.2 | 0 | 0 | 0 | 0 | 112.6 | E29 R30 | V27-E29 PolarHBondContact O-N 3.44Å; V27-R30 PolarHBondContact O-N 3.17Å |
| 28 | H | 60.3 | Low | 63.9 | Low | 177 Ų | 177 | 108.8 Ų | 108.8 | 82% | 0.819 | 58% | 0.576 | S | S | * | * | G | 310 helix | trans | -69.4 | -19.4 | -179.7 | -57.2 | 94.9 | 0 | 0 | 0 | 113.7 | S26 | S26-H28 PolarHBondContact O-N 2.88Š|
| 29 | E | 61.4 | Low | 64 | Low | 121 Ų | 121 | 111 Ų | 111 | 57% | 0.565 | 57% | 0.565 | S | S | * | * | G | 310 helix | trans | -105.4 | 3 | 179.6 | -65.5 | 169.9 | 142.2 | 0 | 0 | 112.3 | L25 S26 V27 E31 | L25-E29 HydrophobicContact CB-CB 4.1Å; L25-E29 HydrophobicContact CD1-CB 4.49Å; L25-E29 WeakPolarHBondContact CD1-O 3.36Å; S26-E29 PolarHBondContact O-N 3.13Å; S26-E29 WeakPolarHBondContact OG-CG 3.37Å; S26-E29 PolarHBondContact OG-OE2 2.96Å; V27-E29 PolarHBondContact O-N 3.44Å; E29-E31 VanDerWaalsContact C-N 3.28Å |
| 30 | R | 65.8 | Low | 64 | Low | 120 Ų | 120 | 112.9 Ų | 112.9 | 45% | 0.453 | 58% | 0.581 | S | S | . | * | | | trans | -79.7 | -10.1 | 177.7 | -70 | 176.8 | -167.4 | 175.1 | -1.9 | 113.2 | L25 S26 V27 L32 | L25-R30 HydrophobicContact CB-CG 4.29Å; L25-R30 PolarHBondContact O-NE 2.95Å; L25-R30 PolarHBondContact O-NH2 2.89Å; L25-R30 VanDerWaalsContact O-NH2 3.12Å; S26-R30 WeakPolarHBondContact O-CG 3.37Å; S26-R30 PolarHBondContact O-N 3.32Å; V27-R30 PolarHBondContact O-N 3.17Å; R30-L32 PolarHBondContact O-N 2.96Å |
| 31 | E | 67.9 | Low | 63.6 | Low | 176 Ų | 176 | 120.1 Ų | 120.1 | 82% | 0.822 | 60% | 0.601 | S | S | * | * | S | Bend | trans | -74.1 | 121.1 | 174.3 | -171.8 | 169.7 | -167.5 | 0 | 0 | 109.4 | E29 D33 | E29-E31 VanDerWaalsContact C-N 3.28Å; E31-D33 PolarHBondContact O-N 2.97Å |
| 32 | L | 63.1 | Low | 63.2 | Low | 88 Ų | 88 | 118.4 Ų | 118.4 | 46% | 0.461 | 60% | 0.602 | S | S | . | * | | | trans | -81.7 | 113.9 | 176.7 | -70.8 | 173.9 | 0 | 0 | 0 | 108.9 | L22 R30 L34 | L22-L32 HydrophobicContact CD1-CD1 4.31Å; L22-L32 HydrophobicContact CD1-CD2 4.45Å; L22-L32 HydrophobicContact CD2-CD2 3.66Å; L22-L32 HydrophobicContact CD2-CG 4.47Å; R30-L32 PolarHBondContact O-N 2.96Å; L32-L34 HydrophobicContact CB-CD2 4.08Å; L32-L34 HydrophobicContact CB-CG 4.08Å; L32-L34 PolarHBondContact O-N 3.24Å |
| 33 | D | 65.3 | Low | 63.2 | Low | 152 Ų | 152 | 124.4 Ų | 124.4 | 81% | 0.813 | 63% | 0.625 | S | S | * | * | | | trans | -74.8 | 88.8 | 167.7 | -171.8 | 14.5 | 0 | 0 | 0 | 109.3 | E31 V35 | E31-D33 PolarHBondContact O-N 2.97Å; D33-V35 PolarHBondContact O-N 3.02Å |
| 34 | L | 64.9 | Low | 63 | Low | 100 Ų | 100 | 122.5 Ų | 122.5 | 52% | 0.524 | 62% | 0.624 | S | S | . | * | | | trans | -83.1 | 104 | -176.5 | -66.1 | 177.6 | 0 | 0 | 0 | 110.5 | L32 F36 | L32-L34 HydrophobicContact CB-CD2 4.08Å; L32-L34 HydrophobicContact CB-CG 4.08Å; L32-L34 PolarHBondContact O-N 3.24Å; L34-F36 HydrophobicContact CB-CE2 4.45Å |
| 35 | V | 60.1 | Low | 62.6 | Low | 102 Ų | 102 | 129.2 Ų | 129.2 | 62% | 0.618 | 65% | 0.645 | S | S | * | * | | | trans | -94.5 | 110.3 | 171.8 | -174.9 | 0 | 0 | 0 | 0 | 109.9 | D33 L37 | D33-V35 PolarHBondContact O-N 3.02Å; V35-L37 HydrophobicContact CG1-CD2 4.42Å; V35-L37 PolarHBondContact O-N 3.5Å |
| 36 | F | 63.8 | Low | 62.1 | Low | 146 Ų | 146 | 127.5 Ų | 127.5 | 64% | 0.64 | 64% | 0.639 | S | S | * | * | | | trans | -80.4 | 113.3 | 175.7 | -63.2 | -81.1 | 0 | 0 | 0 | 110.4 | L34 H39 | L34-F36 HydrophobicContact CB-CE2 4.45Å; F36-H39 WeakPolarHBondContact CB-CE1 3.44Å; F36-H39 PolarHBondContact O-CE1 3.16Å; F36-H39 PolarHBondContact O-ND1 3.14Å |
| 37 | L | 57.1 | Low | 62.3 | Low | 145 Ų | 145 | 129.8 Ų | 129.8 | 76% | 0.759 | 66% | 0.661 | S | S | * | * | | | trans | -88.6 | -18.3 | -169.9 | -74.7 | 159.8 | 0 | 0 | 0 | 114.6 | V35 | V35-L37 HydrophobicContact CG1-CD2 4.42Å; V35-L37 PolarHBondContact O-N 3.5Å |
| 38 | D | 61.9 | Low | 62.2 | Low | 123 Ų | 123 | 132.6 Ų | 132.6 | 66% | 0.658 | 67% | 0.667 | S | S | * | * | | | trans | -128.4 | 38 | -159.6 | -52 | -36.1 | 0 | 0 | 0 | 115.5 | S40 Y41 | D38-S40 PolarHBondContact O-N 3.24Å; D38-Y41 PolarHBondContact O-N 3.39Å |
| 39 | H | 60.7 | Low | 62.3 | Low | 128 Ų | 128 | 127 Ų | 127 | 59% | 0.593 | 65% | 0.647 | S | S | * | * | G | 310 helix | trans | -59.5 | -18.7 | -177.7 | -61 | 92.2 | 0 | 0 | 0 | 115 | F36 Y41 A42 | F36-H39 WeakPolarHBondContact CB-CE1 3.44Å; F36-H39 PolarHBondContact O-CE1 3.16Å; F36-H39 PolarHBondContact O-ND1 3.14Å; H39-Y41 PolarHBondContact O-N 3.39Å; H39-A42 WeakPolarHBondContact O-CB 3.01Å; H39-A42 PolarHBondContact O-N 3.03Å; H39-A42 VanDerWaalsContact O-N 3.11Å |
| 40 | S | 60.4 | Low | 62.3 | Low | 110 Ų | 110 | 127.3 Ų | 127.3 | 77% | 0.769 | 65% | 0.652 | S | S | * | * | G | 310 helix | trans | -63.8 | -23.6 | -177.5 | -52.5 | 0 | 0 | 0 | 0 | 113.8 | D38 | D38-S40 PolarHBondContact O-N 3.24Š|
| 41 | Y | 59.7 | Low | 61.9 | Low | 211 Ų | 211 | 126.2 Ų | 126.2 | 83% | 0.827 | 67% | 0.669 | S | S | * | * | G | 310 helix | trans | -99.3 | -0.6 | 177.3 | -61.7 | -77.7 | 0 | 0 | 0 | 113.4 | D38 H39 K43 | D38-Y41 PolarHBondContact O-N 3.39Å; H39-Y41 PolarHBondContact O-N 3.39Å; Y41-K43 VanDerWaalsContact C-N 3.28Å; Y41-K43 PolarHBondContact O-N 3.4Å |
| 42 | A | 61.8 | Low | 61.4 | Low | 72 Ų | 72 | 123.8 Ų | 123.8 | 60% | 0.595 | 67% | 0.671 | S | S | * | * | S | Bend | trans | -80.8 | -6.6 | -177.2 | 0 | 0 | 0 | 0 | 0 | 113.8 | H39 P44 | H39-A42 WeakPolarHBondContact O-CB 3.01Å; H39-A42 PolarHBondContact O-N 3.03Å; H39-A42 VanDerWaalsContact O-N 3.11Å; A42-P44 VanDerWaalsContact C-CD 3.41Å; A42-P44 WeakPolarHBondContact O-CD 3.24Å |
| 43 | K | 65.1 | Low | 61 | Low | 192 Ų | 192 | 123.1 Ų | 123.1 | 84% | 0.835 | 67% | 0.674 | S | S | * | * | S | Bend | trans | -101.7 | 81.9 | 172.3 | -67.5 | -176.8 | -177.8 | 177.2 | 0 | 108.7 | Y41 W45 | Y41-K43 VanDerWaalsContact C-N 3.28Å; Y41-K43 PolarHBondContact O-N 3.4Å; K43-W45 PolarHBondContact O-N 3.29Å |
| 44 | P | 62 | Low | 60.7 | Low | 72 Ų | 72 | 118.4 Ų | 118.4 | 47% | 0.468 | 66% | 0.656 | S | S | . | * | | | trans | -62.1 | 136.5 | 173.5 | 31.5 | -36.3 | 0 | 0 | 0 | 108 | A42 S46 | A42-P44 VanDerWaalsContact C-CD 3.41Å; A42-P44 WeakPolarHBondContact O-CD 3.24Å; P44-S46 VanDerWaalsContact CB-O 3.24Å; P44-S46 WeakPolarHBondContact CB-O 3.4Å; P44-S46 WeakPolarHBondContact CG-O 3.49Å; P44-S46 PolarHBondContact O-N 3.33Å |
| 45 | W | 61.7 | Low | 60.3 | Low | 252 Ų | 252 | 124.2 Ų | 124.2 | 96% | 0.955 | 67% | 0.671 | S | S | * | * | S | Bend | trans | -68.3 | -18.1 | 175.4 | 74.7 | -79.7 | 0 | 0 | 0 | 111.7 | K43 | K43-W45 PolarHBondContact O-N 3.29Š|
| 46 | S | 57.6 | Low | 60.2 | Low | 35 Ų | 35 | 124.8 Ų | 124.8 | 25% | 0.245 | 68% | 0.677 | C | S | . | * | S | Bend | trans | -110.5 | 140.9 | 171.8 | 62.6 | 0 | 0 | 0 | 0 | 110.6 | P44 H48 | P44-S46 VanDerWaalsContact CB-O 3.24Å; P44-S46 WeakPolarHBondContact CB-O 3.4Å; P44-S46 WeakPolarHBondContact CG-O 3.49Å; P44-S46 PolarHBondContact O-N 3.33Å; S46-H48 PolarHBondContact O-N 3.38Å; S46-H48 PolarHBondContact OG-O 3.01Å |
| 47 | A | 63.8 | Low | 60.2 | Low | 104 Ų | 104 | 123.9 Ų | 123.9 | 86% | 0.86 | 68% | 0.684 | S | S | * | * | S | Bend | trans | -64.3 | -24 | 179.8 | 0 | 0 | 0 | 0 | 0 | 113.3 | | |
| 48 | H | 61.7 | Low | 60.4 | Low | 158 Ų | 158 | 127.2 Ų | 127.2 | 73% | 0.731 | 69% | 0.686 | S | S | * | * | S | Bend | trans | -120.1 | 118.8 | 171 | -85.7 | -77.7 | 0 | 0 | 0 | 108.8 | S46 D50 | S46-H48 PolarHBondContact O-N 3.38Å; S46-H48 PolarHBondContact OG-O 3.01Å; H48-D50 PolarHBondContact O-N 3.43Å |
| 49 | P | 62 | Low | 60.1 | Low | 60 Ų | 60 | 126.4 Ų | 126.4 | 39% | 0.39 | 68% | 0.68 | S | S | . | * | | | trans | -62.5 | 130.2 | 160.6 | 26 | -30.2 | 0 | 0 | 0 | 107.3 | A51 A54 | P49-A51 PolarHBondContact O-N 3.21Å; P49-A51 VanDerWaalsContact O-N 3.15Å; P49-A54 HydrophobicContact CG-CB 4.32Å |
| 50 | D | 62.7 | Low | 60.2 | Low | 127 Ų | 127 | 127.1 Ų | 127.1 | 68% | 0.679 | 69% | 0.687 | S | S | * | * | | | trans | -51.1 | 128.1 | 171.9 | -61.5 | -26.8 | 0 | 0 | 0 | 107.3 | H48 S52 S53 | H48-D50 PolarHBondContact O-N 3.43Å; D50-S52 PolarHBondContact O-N 3.24Å; D50-S53 PolarHBondContact O-N 3.34Å; D50-S53 PolarHBondContact O-OG 3.37Å |
| 51 | A | 56.4 | Low | 59.9 | Low | 97 Ų | 97 | 131.2 Ų | 131.2 | 80% | 0.802 | 69% | 0.692 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -54.5 | -19.5 | -167.5 | 0 | 0 | 0 | 0 | 0 | 114.1 | P49 S53 | P49-A51 PolarHBondContact O-N 3.21Å; P49-A51 VanDerWaalsContact O-N 3.15Å; A51-S53 VanDerWaalsContact C-N 3.35Å |
| 52 | S | 56.6 | Low | 59.6 | Low | 126 Ų | 126 | 123.6 Ų | 123.6 | 88% | 0.881 | 67% | 0.667 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.3 | -24.4 | 172.9 | 177.3 | 0 | 0 | 0 | 0 | 114.7 | D50 | D50-S52 PolarHBondContact O-N 3.24Š|
| 53 | S | 54.9 | Low | 59.3 | Low | 73 Ų | 73 | 126 Ų | 126 | 51% | 0.51 | 68% | 0.675 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -103.2 | -16.7 | -174.4 | 69.2 | 0 | 0 | 0 | 0 | 113.2 | D50 A51 R55 | D50-S53 PolarHBondContact O-N 3.34Å; D50-S53 PolarHBondContact O-OG 3.37Å; A51-S53 VanDerWaalsContact C-N 3.35Å; S53-R55 PolarHBondContact O-N 3.37Å |
| 54 | A | 58.8 | Low | 58.8 | Low | 54 Ų | 54 | 122 Ų | 122 | 45% | 0.446 | 67% | 0.668 | S | S | . | * | | | trans | -65.2 | 96.8 | 176.7 | 0 | 0 | 0 | 0 | 0 | 109.3 | P49 P56 | P49-A54 HydrophobicContact CG-CB 4.32Å; A54-P56 WeakPolarHBondContact O-CD 3.18Å |
| 55 | R | 57.5 | Low | 58.5 | Low | 221 Ų | 221 | 127.9 Ų | 127.9 | 83% | 0.834 | 68% | 0.681 | S | S | * | * | | | trans | -86.9 | 115.7 | 168.5 | -66.8 | -171.5 | 174.8 | -161.7 | -1.2 | 107 | S53 T57 | S53-R55 PolarHBondContact O-N 3.37Å; R55-T57 PolarHBondContact O-N 3.43Å |
| 56 | P | 57.6 | Low | 58.1 | Low | 114 Ų | 114 | 127.5 Ų | 127.5 | 74% | 0.74 | 68% | 0.679 | S | S | * | * | | | trans | -52.3 | 135 | 170.6 | -21.6 | 31.4 | 0 | 0 | 0 | 108.8 | A54 R58 | A54-P56 WeakPolarHBondContact O-CD 3.18Å; P56-R58 PolarHBondContact O-N 2.89Å |
| 57 | T | 64.1 | Low | 57.5 | Low | 128 Ų | 128 | 134.8 Ų | 134.8 | 79% | 0.785 | 71% | 0.709 | S | S | * | * | | | trans | -48.6 | 109.5 | 177.1 | -58.1 | 0 | 0 | 0 | 0 | 109.2 | R55 M59 | R55-T57 PolarHBondContact O-N 3.43Å; T57-M59 PolarHBondContact O-N 3.11Å |
| 58 | R | 61.3 | Low | 56.6 | Low | 215 Ų | 215 | 138.3 Ų | 138.3 | 81% | 0.811 | 71% | 0.708 | S | S | * | * | | | trans | -75 | 96 | 175.1 | -74.8 | 177.2 | 102.6 | 148 | 0.4 | 106.9 | P56 L60 | P56-R58 PolarHBondContact O-N 2.89Å; R58-L60 PolarHBondContact O-N 2.99Å; R58-L60 VanDerWaalsContact O-N 3.16Å |
| 59 | M | 56 | Low | 55.8 | Low | 106 Ų | 106 | 138.5 Ų | 138.5 | 52% | 0.522 | 71% | 0.709 | S | S | . | * | | | trans | -66.4 | 113 | 172 | -62.4 | -178.4 | 76 | 0 | 0 | 108.2 | T57 F61 V62 | T57-M59 PolarHBondContact O-N 3.11Å; M59-F61 PolarHBondContact O-N 3.48Å; M59-F61 VanDerWaalsContact O-N 3.14Å; M59-V62 HydrophobicContact CB-CB 3.91Å; M59-V62 HydrophobicContact CB-CG2 4.36Å; M59-V62 HydrophobicContact CE-CB 3.76Å; M59-V62 HydrophobicContact CE-CG1 3.92Å; M59-V62 HydrophobicContact CE-CG2 3.69Å; M59-V62 HydrophobicContact SD-CB 4.12Å; M59-V62 HydrophobicContact SD-CG1 4.22Å |
| 60 | L | 61.8 | Low | 55.2 | Low | 142 Ų | 142 | 142.7 Ų | 142.7 | 74% | 0.743 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.6 | 117.9 | 171.7 | -63.2 | 174.4 | 0 | 0 | 0 | 107.2 | R58 V62 | R58-L60 PolarHBondContact O-N 2.99Å; R58-L60 VanDerWaalsContact O-N 3.16Å; L60-V62 PolarHBondContact O-N 2.85Å |
| 61 | F | 55.1 | Low | 54.4 | Low | 197 Ų | 197 | 141.7 Ų | 141.7 | 86% | 0.864 | 73% | 0.727 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 74.7 | 4.1 | 173.7 | -41.7 | -70.7 | 0 | 0 | 0 | 119 | M59 | M59-F61 PolarHBondContact O-N 3.48Å; M59-F61 VanDerWaalsContact O-N 3.14Å |
| 62 | V | 53 | Low | 54 | Low | 51 Ų | 51 | 148.5 Ų | 148.5 | 31% | 0.309 | 75% | 0.745 | S | S | . | * | | | trans | -100.4 | 107.8 | 174 | -176 | 0 | 0 | 0 | 0 | 110 | M59 L60 P64 | M59-V62 HydrophobicContact CB-CB 3.91Å; M59-V62 HydrophobicContact CB-CG2 4.36Å; M59-V62 HydrophobicContact CE-CB 3.76Å; M59-V62 HydrophobicContact CE-CG1 3.92Å; M59-V62 HydrophobicContact CE-CG2 3.69Å; M59-V62 HydrophobicContact SD-CB 4.12Å; M59-V62 HydrophobicContact SD-CG1 4.22Å; L60-V62 PolarHBondContact O-N 2.85Å; V62-P64 WeakPolarHBondContact O-CD 3.16Å |
| 63 | T | 55.9 | Low | 53.9 | Low | 123 Ų | 123 | 149.6 Ų | 149.6 | 76% | 0.755 | 74% | 0.738 | S | S | * | * | | | trans | -62.3 | 119.7 | 164.7 | -43 | 0 | 0 | 0 | 0 | 107 | R65 | T63-R65 PolarHBondContact O-N 3.22Š|
| 64 | P | 54.2 | Low | 53.8 | Low | 107 Ų | 107 | 153.6 Ų | 153.6 | 70% | 0.695 | 75% | 0.75 | S | S | * | * | | | trans | -54.8 | 120.8 | 178.2 | 19.6 | -30.1 | 0 | 0 | 0 | 108.2 | V62 R66 | V62-P64 WeakPolarHBondContact O-CD 3.16Å; P64-R66 PolarHBondContact O-N 2.86Å |
| 65 | R | 54.9 | Low | 53.5 | Low | 196 Ų | 196 | 159.2 Ų | 159.2 | 74% | 0.74 | 77% | 0.767 | S | S | * | * | | | trans | -60.5 | 109 | 170.8 | -75.6 | -107.3 | 122.9 | 164.4 | -1.8 | 105.4 | T63 Q67 | T63-R65 PolarHBondContact O-N 3.22Å; R65-Q67 VanDerWaalsContact C-N 3.35Å; R65-Q67 PolarHBondContact O-N 2.89Å |
| 66 | R | 54.4 | Low | 53.3 | Low | 244 Ų | 244 | 155.5 Ų | 155.5 | 92% | 0.921 | 76% | 0.763 | S | S | * | * | | | trans | -55 | 107.5 | 165.3 | -87 | -176.6 | 152.8 | -162.1 | -7.3 | 105.8 | P64 Q68 | P64-R66 PolarHBondContact O-N 2.86Å; R66-Q68 VanDerWaalsContact C-N 3.34Å; R66-Q68 PolarHBondContact O-N 3.49Å |
| 67 | Q | 45.6 | Very low | 53 | Low | 187 Ų | 187 | 158.1 Ų | 158.1 | 87% | 0.874 | 77% | 0.765 | S | S | * | * | | | trans | -58.2 | 105.1 | 167.1 | -150.3 | 171.3 | -1.6 | 0 | 0 | 104.3 | R65 E69 | R65-Q67 VanDerWaalsContact C-N 3.35Å; R65-Q67 PolarHBondContact O-N 2.89Å; Q67-E69 VanDerWaalsContact C-N 3.3Å; Q67-E69 PolarHBondContact O-N 3.39Å |
| 68 | Q | 45.1 | Very low | 52.3 | Low | 179 Ų | 179 | 160.1 Ų | 160.1 | 84% | 0.836 | 76% | 0.763 | S | S | * | * | | | trans | -63.2 | 105.8 | 166.7 | -98.6 | 173.9 | -34.6 | 0 | 0 | 104.5 | R66 N70 | R66-Q68 VanDerWaalsContact C-N 3.34Å; R66-Q68 PolarHBondContact O-N 3.49Å; Q68-N70 PolarHBondContact O-N 3.15Å |
| 69 | E | 44.6 | Very low | 51.7 | Low | 161 Ų | 161 | 156.2 Ų | 156.2 | 75% | 0.752 | 76% | 0.76 | S | S | * | * | | | trans | -52.1 | 108.8 | 163.3 | -172.5 | -173.1 | 150.3 | 0 | 0 | 105.9 | Q67 T71 | Q67-E69 VanDerWaalsContact C-N 3.3Å; Q67-E69 PolarHBondContact O-N 3.39Å; E69-T71 PolarHBondContact O-N 2.77Å; E69-T71 PolarHBondContact OE1-OG1 2.82Å |
| 70 | N | 49 | Very low | 51.3 | Low | 148 Ų | 148 | 160.1 Ų | 160.1 | 79% | 0.791 | 78% | 0.778 | S | S | * | * | | | trans | -74.9 | 77.3 | 173.3 | -128.6 | 15.1 | 0 | 0 | 0 | 105.7 | Q68 M72 | Q68-N70 PolarHBondContact O-N 3.15Å; N70-M72 PolarHBondContact O-N 2.85Å |
| 71 | T | 46.4 | Very low | 50.4 | Low | 107 Ų | 107 | 161.6 Ų | 161.6 | 66% | 0.656 | 78% | 0.781 | S | S | * | * | | | trans | -75.3 | 99.2 | 166.6 | -32.9 | 0 | 0 | 0 | 0 | 105.7 | E69 | E69-T71 PolarHBondContact O-N 2.77Å; E69-T71 PolarHBondContact OE1-OG1 2.82Å |
| 72 | M | 47.2 | Very low | 50 | Low | 239 Ų | 239 | 158.4 Ų | 158.4 | 100% | 1.177 | 77% | 0.773 | S | S | * | * | | | trans | -67.8 | 0 | 158.1 | -74.2 | -175.1 | 179.3 | 0 | 0 | 109.5 | N70 | N70-M72 PolarHBondContact O-N 2.85Š|