| 1 | M | 41.9 | Very low | 57.4 | Low | 249 Ų | 249 | 152.1 Ų | 152.1 | 100% | 1.227 | 83% | 0.833 | S | S | * | * | | | | 0 | 112.5 | 0 | -74.8 | 171.6 | 175.5 | 0 | 0 | 106.3 | | |
| 2 | E | 47.3 | Very low | 57.8 | Low | 200 Ų | 200 | 155.9 Ų | 155.9 | 94% | 0.935 | 84% | 0.835 | S | S | * | * | | | trans | -69.6 | 136.5 | 178.2 | -83.3 | -170.6 | 100.9 | 0 | 0 | 110.5 | G4 | E2-G4 PolarHBondContact O-N 2.87Š|
| 3 | A | 54.4 | Low | 58.4 | Low | 104 Ų | 104 | 155.9 Ų | 155.9 | 86% | 0.86 | 83% | 0.827 | S | S | * | * | | | trans | -66.6 | 97.9 | 173.2 | 0 | 0 | 0 | 0 | 0 | 108.8 | E5 | A3-E5 PolarHBondContact O-N 3.34Å; A3-E5 VanDerWaalsContact O-N 3.12Å |
| 4 | G | 59 | Low | 58.7 | Low | 72 Ų | 72 | 162.1 Ų | 162.1 | 74% | 0.742 | 83% | 0.833 | S | S | * | * | | | trans | -65.7 | 109.7 | 170 | 0 | 0 | 0 | 0 | 0 | 109 | E2 G6 | E2-G4 PolarHBondContact O-N 2.87Å; G4-G6 PolarHBondContact O-N 3.02Å |
| 5 | E | 54.7 | Low | 59 | Low | 175 Ų | 175 | 157 Ų | 157 | 82% | 0.818 | 81% | 0.813 | S | S | * | * | | | trans | -46.1 | 112.4 | 169.1 | -89.8 | -168.5 | 84.2 | 0 | 0 | 109.7 | A3 K7 | A3-E5 PolarHBondContact O-N 3.34Å; A3-E5 VanDerWaalsContact O-N 3.12Å; E5-K7 VanDerWaalsContact C-N 3.25Å; E5-K7 PolarHBondContact O-N 3.02Å |
| 6 | G | 63.3 | Low | 59.1 | Low | 76 Ų | 76 | 151.8 Ų | 151.8 | 78% | 0.784 | 79% | 0.793 | S | S | * | * | | | trans | -63.7 | 90.4 | 166.4 | 0 | 0 | 0 | 0 | 0 | 108.6 | G4 E8 | G4-G6 PolarHBondContact O-N 3.02Å; G6-E8 PolarHBondContact O-N 2.93Å |
| 7 | K | 63.1 | Low | 59 | Low | 178 Ų | 178 | 150.5 Ų | 150.5 | 77% | 0.774 | 80% | 0.796 | S | S | * | * | | | trans | -64.1 | 94.3 | 162.9 | -70.2 | -172.6 | 177.7 | -169.1 | 0 | 106.6 | E5 R9 | E5-K7 VanDerWaalsContact C-N 3.25Å; E5-K7 PolarHBondContact O-N 3.02Å; K7-R9 PolarHBondContact O-N 2.87Å |
| 8 | E | 59.8 | Low | 59.3 | Low | 172 Ų | 172 | 146.8 Ų | 146.8 | 80% | 0.804 | 80% | 0.8 | S | S | * | * | | | trans | -43.7 | 108.5 | 164 | -176 | 176.7 | 93 | 0 | 0 | 106.6 | G6 V10 | G6-E8 PolarHBondContact O-N 2.93Å; E8-V10 PolarHBondContact O-N 2.85Å |
| 9 | R | 63.7 | Low | 59.7 | Low | 234 Ų | 234 | 146 Ų | 146 | 88% | 0.883 | 79% | 0.794 | S | S | * | * | | | trans | -71.5 | 86.8 | 177.8 | -71.7 | -176.7 | 179.8 | -174.1 | 0.4 | 105.7 | K7 P11 | K7-R9 PolarHBondContact O-N 2.87Å; R9-P11 WeakPolarHBondContact O-CD 3.23Å; R9-P11 VanDerWaalsContact O-N 3.08Å |
| 10 | V | 63.1 | Low | 59.9 | Low | 107 Ų | 107 | 142.5 Ų | 142.5 | 65% | 0.648 | 79% | 0.793 | S | S | * | * | | | trans | -50 | 119.5 | 167.7 | -178.2 | 0 | 0 | 0 | 0 | 105.8 | E8 K12 | E8-V10 PolarHBondContact O-N 2.85Å; V10-K12 PolarHBondContact O-N 2.71Å |
| 11 | P | 61.4 | Low | 60.2 | Low | 106 Ų | 106 | 139.4 Ų | 139.4 | 69% | 0.688 | 78% | 0.78 | S | S | * | * | | | trans | -58.7 | 113.9 | 176 | 20.8 | -27.8 | 0 | 0 | 0 | 106 | R9 Q13 | R9-P11 WeakPolarHBondContact O-CD 3.23Å; R9-P11 VanDerWaalsContact O-N 3.08Å; P11-Q13 PolarHBondContact O-N 3.18Å |
| 12 | K | 62.3 | Low | 61.5 | Low | 198 Ų | 198 | 137.9 Ų | 137.9 | 86% | 0.861 | 76% | 0.761 | S | S | * | * | | | trans | -61.5 | 92.9 | 178.6 | -176.4 | 166.2 | 175.9 | 168.7 | 0 | 106.5 | V10 R14 | V10-K12 PolarHBondContact O-N 2.71Å; K12-R14 PolarHBondContact O-N 2.75Å |
| 13 | Q | 64.9 | Low | 62.6 | Low | 156 Ų | 156 | 135.8 Ų | 135.8 | 73% | 0.729 | 76% | 0.756 | S | S | * | * | | | trans | -54.8 | 112.1 | 174.5 | -86.2 | -173.4 | -35.6 | 0 | 0 | 105.7 | P11 T15 | P11-Q13 PolarHBondContact O-N 3.18Å; Q13-T15 PolarHBondContact O-N 3.04Å; Q13-T15 PolarHBondContact O-OG1 3.13Å |
| 14 | R | 62.8 | Low | 63.3 | Low | 242 Ų | 242 | 138.7 Ų | 138.7 | 91% | 0.913 | 75% | 0.752 | S | S | * | * | | | trans | -64.7 | 81 | 164.8 | -82.8 | -174.8 | 174 | 175.4 | -1.6 | 106.1 | K12 C16 | K12-R14 PolarHBondContact O-N 2.75Å; R14-C16 PolarHBondContact O-N 2.91Å |
| 15 | T | 63.6 | Low | 64 | Low | 86 Ų | 86 | 144.3 Ų | 144.3 | 53% | 0.528 | 76% | 0.759 | S | S | . | * | | | trans | -73.7 | 110.3 | 173.2 | -54.4 | 0 | 0 | 0 | 0 | 105.2 | Q13 P17 | Q13-T15 PolarHBondContact O-N 3.04Å; Q13-T15 PolarHBondContact O-OG1 3.13Å; T15-P17 VanDerWaalsContact O-CD 3.26Å; T15-P17 WeakPolarHBondContact O-CD 3.39Å |
| 16 | C | 60.7 | Low | 64.9 | Low | 73 Ų | 73 | 140.6 Ų | 140.6 | 49% | 0.493 | 75% | 0.752 | S | S | . | * | | | trans | -68.5 | 113.3 | 174.4 | -65.5 | 0 | 0 | 0 | 0 | 107.7 | R14 G18 L19 | R14-C16 PolarHBondContact O-N 2.91Å; C16-G18 PolarHBondContact O-N 2.75Å; C16-L19 HydrophobicContact CB-CB 4.35Å; C16-L19 PolarHBondContact O-N 2.88Å |
| 17 | P | 56.9 | Low | 65.4 | Low | 130 Ų | 130 | 142 Ų | 142 | 84% | 0.844 | 75% | 0.748 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.4 | 126.5 | 179.6 | 26.5 | -31.6 | 0 | 0 | 0 | 109.1 | T15 | T15-P17 VanDerWaalsContact O-CD 3.26Å; T15-P17 WeakPolarHBondContact O-CD 3.39Å |
| 18 | G | 64 | Low | 66 | Low | 84 Ų | 84 | 143.1 Ų | 143.1 | 87% | 0.866 | 75% | 0.752 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 92.4 | -8.2 | 177.8 | 0 | 0 | 0 | 0 | 0 | 116.4 | C16 | C16-G18 PolarHBondContact O-N 2.75Š|
| 19 | L | 66.8 | Low | 66.6 | Low | 132 Ų | 132 | 142.1 Ų | 142.1 | 69% | 0.691 | 75% | 0.752 | S | S | * | * | S | Bend | trans | -119 | 104.7 | 169.8 | -66.6 | 171.2 | 0 | 0 | 0 | 107.1 | C16 C21 | C16-L19 HydrophobicContact CB-CB 4.35Å; C16-L19 PolarHBondContact O-N 2.88Å; L19-C21 PolarHBondContact O-N 3.24Å |
| 20 | G | 64.9 | Low | 66.9 | Low | 75 Ų | 75 | 138.6 Ų | 138.6 | 77% | 0.773 | 75% | 0.745 | S | S | * | * | | | trans | -49.2 | 131 | 176.9 | 0 | 0 | 0 | 0 | 0 | 109.6 | R22 | G20-R22 PolarHBondContact O-N 2.72Š|
| 21 | C | 64.7 | Low | 67.2 | Low | 78 Ų | 78 | 140 Ų | 140 | 53% | 0.527 | 75% | 0.749 | S | S | . | * | | | trans | -60.6 | 92.8 | 175.6 | -66.4 | 0 | 0 | 0 | 0 | 107.9 | L19 N23 | L19-C21 PolarHBondContact O-N 3.24Å; C21-N23 PolarHBondContact O-N 3.35Å; C21-N23 VanDerWaalsContact O-N 3.13Å |
| 22 | R | 69.6 | Low | 67.5 | Low | 218 Ų | 218 | 142.4 Ų | 142.4 | 82% | 0.823 | 75% | 0.751 | S | S | * | * | | | trans | -66.7 | 115.9 | 171.3 | -166.6 | 174.4 | 178.4 | -168.4 | -1.8 | 104.8 | G20 Q24 | G20-R22 PolarHBondContact O-N 2.72Å; R22-Q24 VanDerWaalsContact C-N 3.26Å; R22-Q24 PolarHBondContact O-N 3.25Å |
| 23 | N | 70.8 | Confident | 67.9 | Low | 155 Ų | 155 | 136.9 Ų | 136.9 | 83% | 0.829 | 74% | 0.737 | S | S | * | * | | | trans | -55.1 | 100 | 170.2 | -76 | -41.9 | 0 | 0 | 0 | 106.4 | C21 Q25 | C21-N23 PolarHBondContact O-N 3.35Å; C21-N23 VanDerWaalsContact O-N 3.13Å; N23-Q25 PolarHBondContact O-N 3.25Å |
| 24 | Q | 69.9 | Low | 68 | Low | 166 Ų | 166 | 138 Ų | 138 | 78% | 0.776 | 74% | 0.743 | S | S | * | * | | | trans | -61.3 | 106.8 | 174.6 | -75.1 | -89.5 | 101.4 | 0 | 0 | 104.3 | R22 S26 | R22-Q24 VanDerWaalsContact C-N 3.26Å; R22-Q24 PolarHBondContact O-N 3.25Å; Q24-S26 VanDerWaalsContact C-N 3.29Å; Q24-S26 PolarHBondContact O-N 3.36Å |
| 25 | Q | 73.9 | Confident | 68.2 | Low | 190 Ų | 190 | 134.3 Ų | 134.3 | 89% | 0.888 | 73% | 0.734 | S | S | * | * | | | trans | -62.7 | 104.2 | 168.6 | -168.9 | 164.6 | 78.2 | 0 | 0 | 104.5 | N23 | N23-Q25 PolarHBondContact O-N 3.25Š|
| 26 | S | 72.3 | Confident | 68.3 | Low | 97 Ų | 97 | 135.5 Ų | 135.5 | 68% | 0.678 | 74% | 0.742 | S | S | * | * | | | trans | -48.8 | 129.8 | 177.3 | -63.5 | 0 | 0 | 0 | 0 | 107.1 | Q24 K28 | Q24-S26 VanDerWaalsContact C-N 3.29Å; Q24-S26 PolarHBondContact O-N 3.36Å; S26-K28 PolarHBondContact O-N 2.73Å |
| 27 | P | 73.9 | Confident | 68.7 | Low | 106 Ų | 106 | 139.6 Ų | 139.6 | 69% | 0.688 | 76% | 0.759 | S | S | * | * | | | trans | -52.9 | 125.4 | 179 | 19.9 | -29.4 | 0 | 0 | 0 | 107 | L29 | P27-L29 PolarHBondContact O-N 2.71Š|
| 28 | K | 75.6 | Confident | 69.3 | Low | 200 Ų | 200 | 139 Ų | 139 | 87% | 0.87 | 76% | 0.758 | S | S | * | * | | | trans | -64.4 | 93.3 | 178.9 | -173 | 167 | -177.3 | 177.4 | 0 | 106.4 | S26 H30 | S26-K28 PolarHBondContact O-N 2.73Å; K28-H30 VanDerWaalsContact C-N 3.34Å; K28-H30 PolarHBondContact O-N 2.93Å |
| 29 | L | 72.9 | Confident | 69.4 | Low | 152 Ų | 152 | 144.2 Ų | 144.2 | 80% | 0.796 | 78% | 0.781 | S | S | * | * | | | trans | -65.4 | 101.4 | 173.3 | -65.2 | 178.5 | 0 | 0 | 0 | 105.6 | P27 N31 | P27-L29 PolarHBondContact O-N 2.71Å; L29-N31 PolarHBondContact O-N 2.78Å |
| 30 | H | 70.5 | Confident | 69.5 | Low | 159 Ų | 159 | 144.8 Ų | 144.8 | 74% | 0.736 | 79% | 0.785 | S | S | * | * | | | trans | -71.3 | 85.1 | 168.2 | 68.8 | 85.2 | 0 | 0 | 0 | 106.6 | K28 Q32 | K28-H30 VanDerWaalsContact C-N 3.34Å; K28-H30 PolarHBondContact O-N 2.93Å; H30-Q32 PolarHBondContact O-N 2.89Å; H30-Q32 HydrophobicContact CB-CG 4.33Å |
| 31 | N | 69.2 | Low | 69.7 | Low | 138 Ų | 138 | 148.5 Ų | 148.5 | 74% | 0.738 | 79% | 0.786 | S | S | * | * | | | trans | -73.6 | 74 | 162.7 | -166 | -65.1 | 0 | 0 | 0 | 106.9 | L29 S33 | L29-N31 PolarHBondContact O-N 2.78Å; N31-S33 VanDerWaalsContact C-N 3.29Å; N31-S33 PolarHBondContact O-N 2.84Å |
| 32 | Q | 68.3 | Low | 70 | Confident | 156 Ų | 156 | 152.4 Ų | 152.4 | 73% | 0.729 | 80% | 0.8 | S | S | * | * | | | trans | -78.3 | 95.6 | 163.3 | -67 | -71.3 | 63.1 | 0 | 0 | 104.4 | H30 Q34 | H30-Q32 PolarHBondContact O-N 2.89Å; H30-Q32 HydrophobicContact CB-CG 4.33Å; Q32-Q34 PolarHBondContact O-N 2.89Å |
| 33 | S | 68.8 | Low | 70.1 | Confident | 81 Ų | 81 | 148.5 Ų | 148.5 | 57% | 0.566 | 80% | 0.799 | S | S | * | * | | | trans | -52.3 | 85.2 | 158.7 | 157 | 0 | 0 | 0 | 0 | 107.8 | N31 F35 | N31-S33 VanDerWaalsContact C-N 3.29Å; N31-S33 PolarHBondContact O-N 2.84Å; S33-F35 PolarHBondContact O-N 2.84Å; S33-F35 WeakPolarHBondContact OG-CD2 3.4Å |
| 34 | Q | 67.6 | Low | 70 | Confident | 180 Ų | 180 | 148.1 Ų | 148.1 | 84% | 0.841 | 80% | 0.797 | S | S | * | * | | | trans | -82.9 | 61.7 | 173.4 | -169 | 177.6 | -0.6 | 0 | 0 | 107.5 | Q32 P36 | Q32-Q34 PolarHBondContact O-N 2.89Å; Q34-P36 VanDerWaalsContact O-CD 3.23Å; Q34-P36 WeakPolarHBondContact O-CD 3.26Å |
| 35 | F | 67.8 | Low | 70 | Confident | 165 Ų | 165 | 146.9 Ų | 146.9 | 72% | 0.724 | 80% | 0.798 | S | S | * | * | | | trans | -86 | 107.6 | 156.1 | -72.7 | -77.4 | 0 | 0 | 0 | 105.4 | S33 L37 | S33-F35 PolarHBondContact O-N 2.84Å; S33-F35 WeakPolarHBondContact OG-CD2 3.4Å; F35-L37 PolarHBondContact O-N 3.01Å |
| 36 | P | 65 | Low | 69.7 | Low | 110 Ų | 110 | 143.9 Ų | 143.9 | 71% | 0.714 | 79% | 0.792 | S | S | * | * | | | trans | -59.6 | 114.7 | 162 | 25.3 | -29 | 0 | 0 | 0 | 106 | Q34 S38 | Q34-P36 VanDerWaalsContact O-CD 3.23Å; Q34-P36 WeakPolarHBondContact O-CD 3.26Å; P36-S38 VanDerWaalsContact C-N 3.25Å; P36-S38 PolarHBondContact O-N 3.01Å |
| 37 | L | 69.3 | Low | 69.5 | Low | 160 Ų | 160 | 147.5 Ų | 147.5 | 84% | 0.838 | 80% | 0.801 | S | S | * | * | | | trans | -65.5 | 94.8 | 169.1 | -64 | 175.4 | 0 | 0 | 0 | 106.2 | F35 S39 | F35-L37 PolarHBondContact O-N 3.01Å; L37-S39 PolarHBondContact O-N 3.12Å |
| 38 | S | 69.1 | Low | 69.2 | Low | 117 Ų | 117 | 150.9 Ų | 150.9 | 82% | 0.818 | 81% | 0.81 | S | S | * | * | | | trans | -62.1 | 122.7 | 170.6 | 43.7 | 0 | 0 | 0 | 0 | 108.4 | P36 | P36-S38 VanDerWaalsContact C-N 3.25Å; P36-S38 PolarHBondContact O-N 3.01Å |
| 39 | S | 66.3 | Low | 68.6 | Low | 193 Ų | 193 | 146.5 Ų | 146.5 | 100% | 1.35 | 81% | 0.805 | S | S | * | * | | | trans | -75.2 | 0 | 174.8 | -51.1 | 0 | 0 | 0 | 0 | 112 | L37 | L37-S39 PolarHBondContact O-N 3.12Š|