| 1 | M | 42.5 | Very low | 52.4 | Low | 242 Ų | 242 | 156.3 Ų | 156.3 | 100% | 1.192 | 85% | 0.853 | S | S | * | * | | | | 0 | 121.6 | 0 | -72.6 | 170.8 | 176.9 | 0 | 0 | 105 | | |
| 2 | E | 45.4 | Very low | 53.3 | Low | 188 Ų | 188 | 158.8 Ų | 158.8 | 88% | 0.879 | 85% | 0.85 | S | S | * | * | | | cis | -137.4 | 145.4 | 33 | -63.2 | -170.6 | 129.6 | 0 | 0 | 111.3 | G4 | E2-G4 PolarHBondContact O-N 3.03Š|
| 3 | A | 45.4 | Very low | 54.2 | Low | 98 Ų | 98 | 160.7 Ų | 160.7 | 81% | 0.81 | 85% | 0.85 | S | S | * | * | P | Polyproline II helix | trans | -74.9 | 121.4 | 172.3 | 0 | 0 | 0 | 0 | 0 | 108.1 | E5 | A3-E5 PolarHBondContact O-N 3.17Å; A3-E5 VanDerWaalsContact O-N 3.15Å |
| 4 | G | 50.7 | Low | 54.8 | Low | 78 Ų | 78 | 166.4 Ų | 166.4 | 80% | 0.804 | 85% | 0.854 | S | S | * | * | P | Polyproline II helix | trans | -51.3 | 119.1 | 179.2 | 0 | 0 | 0 | 0 | 0 | 111.4 | E2 G6 | E2-G4 PolarHBondContact O-N 3.03Å; G4-G6 PolarHBondContact O-N 3.1Å |
| 5 | E | 46.4 | Very low | 55.3 | Low | 195 Ų | 195 | 167.1 Ų | 167.1 | 91% | 0.911 | 85% | 0.849 | S | S | * | * | P | Polyproline II helix | trans | -51 | 120.7 | -177.9 | -91.1 | 172.6 | 84.5 | 0 | 0 | 111.5 | A3 | A3-E5 PolarHBondContact O-N 3.17Å; A3-E5 VanDerWaalsContact O-N 3.15Å |
| 6 | G | 50.8 | Low | 55.8 | Low | 67 Ų | 67 | 170.2 Ų | 170.2 | 69% | 0.691 | 85% | 0.849 | S | S | * | * | P | Polyproline II helix | trans | -59.5 | 136 | -175.8 | 0 | 0 | 0 | 0 | 0 | 112.9 | G4 E8 | G4-G6 PolarHBondContact O-N 3.1Å; G6-E8 VanDerWaalsContact C-N 3.3Å; G6-E8 PolarHBondContact O-N 2.99Å |
| 7 | K | 58.1 | Low | 56.1 | Low | 215 Ų | 215 | 168.3 Ų | 168.3 | 94% | 0.935 | 84% | 0.836 | S | S | * | * | | | trans | -64.7 | 93.2 | 156.1 | -68.7 | -174 | 178.9 | -177.3 | 0 | 108.4 | | |
| 8 | E | 54.2 | Low | 56.3 | Low | 169 Ų | 169 | 162.5 Ų | 162.5 | 79% | 0.79 | 82% | 0.815 | S | S | * | * | | | trans | -134.9 | 86.9 | 172.4 | -153.6 | 162.5 | 167.5 | 0 | 0 | 112.5 | G6 | G6-E8 VanDerWaalsContact C-N 3.3Å; G6-E8 PolarHBondContact O-N 2.99Å |
| 9 | R | 60.2 | Low | 56.2 | Low | 221 Ų | 221 | 167.1 Ų | 167.1 | 83% | 0.834 | 82% | 0.822 | S | S | * | * | | | trans | 38.8 | 97.9 | 139.3 | -60.7 | 175.8 | 178.8 | 170.9 | 0.2 | 115 | P11 | R9-P11 WeakPolarHBondContact O-CD 3.36Š|
| 10 | V | 63.9 | Low | 56.2 | Low | 134 Ų | 134 | 166.2 Ų | 166.2 | 81% | 0.812 | 82% | 0.82 | S | S | * | * | | | trans | -44.7 | 111.5 | 155.8 | -177.1 | 0 | 0 | 0 | 0 | 108.1 | K12 | V10-K12 VanDerWaalsContact C-N 3.26Å; V10-K12 PolarHBondContact O-N 2.78Å |
| 11 | P | 58.6 | Low | 56.3 | Low | 112 Ų | 112 | 166 Ų | 166 | 73% | 0.727 | 81% | 0.812 | S | S | * | * | | | trans | -71.7 | 99.3 | 164.5 | 11.5 | 2 | 0 | 0 | 0 | 104.1 | R9 Q13 | R9-P11 WeakPolarHBondContact O-CD 3.36Å; P11-Q13 VanDerWaalsContact C-N 3.32Å; P11-Q13 PolarHBondContact O-N 3.08Å |
| 12 | K | 63.8 | Low | 56.8 | Low | 187 Ų | 187 | 160.2 Ų | 160.2 | 81% | 0.813 | 78% | 0.78 | S | S | * | * | | | trans | -41.7 | 106.6 | 161.8 | -101.3 | 176.5 | 176.8 | 172.7 | 0 | 105 | V10 R14 | V10-K12 VanDerWaalsContact C-N 3.26Å; V10-K12 PolarHBondContact O-N 2.78Å; K12-R14 VanDerWaalsContact C-N 3.35Å; K12-R14 PolarHBondContact O-N 3.4Å |
| 13 | Q | 64.3 | Low | 57.2 | Low | 183 Ų | 183 | 158.4 Ų | 158.4 | 86% | 0.855 | 78% | 0.775 | S | S | * | * | | | trans | -51 | 108.2 | 179.3 | -76.7 | -179.7 | -34.6 | 0 | 0 | 105.6 | P11 K15 | P11-Q13 VanDerWaalsContact C-N 3.32Å; P11-Q13 PolarHBondContact O-N 3.08Å; Q13-K15 VanDerWaalsContact C-N 3.28Å; Q13-K15 PolarHBondContact O-N 2.87Å |
| 14 | R | 62.5 | Low | 57.8 | Low | 241 Ų | 241 | 160.3 Ų | 160.3 | 91% | 0.909 | 77% | 0.772 | S | S | * | * | | | trans | -60.8 | 103.7 | 175.4 | -77.3 | 178.9 | 175.4 | 176.4 | -1.8 | 103.3 | K12 Y16 | K12-R14 VanDerWaalsContact C-N 3.35Å; K12-R14 PolarHBondContact O-N 3.4Å; R14-Y16 PolarHBondContact O-N 2.78Å |
| 15 | K | 62.7 | Low | 57.9 | Low | 177 Ų | 177 | 164.7 Ų | 164.7 | 77% | 0.77 | 76% | 0.764 | S | S | * | * | | | trans | -55.3 | 99 | 171.5 | -75.1 | -178.3 | 177.5 | -178.8 | 0 | 105 | Q13 H17 | Q13-K15 VanDerWaalsContact C-N 3.28Å; Q13-K15 PolarHBondContact O-N 2.87Å; K15-H17 PolarHBondContact O-N 2.9Å; K15-H17 PolarHBondContact O-ND1 2.86Å |
| 16 | Y | 63.3 | Low | 58.6 | Low | 216 Ų | 216 | 161 Ų | 161 | 85% | 0.847 | 76% | 0.755 | S | S | * | * | | | trans | -65.6 | 91.3 | 173.7 | -156.5 | -94.1 | 0 | 0 | 0 | 104.3 | R14 S18 | R14-Y16 PolarHBondContact O-N 2.78Å; Y16-S18 PolarHBondContact O-N 2.92Å |
| 17 | H | 61 | Low | 58.9 | Low | 138 Ų | 138 | 162.8 Ų | 162.8 | 64% | 0.639 | 76% | 0.756 | S | S | * | * | | | trans | -69.5 | 95 | 171.2 | -76.1 | 56.2 | 0 | 0 | 0 | 103.5 | K15 W19 | K15-H17 PolarHBondContact O-N 2.9Å; K15-H17 PolarHBondContact O-ND1 2.86Å; H17-W19 PolarHBondContact O-N 2.87Å |
| 18 | S | 58.8 | Low | 58.9 | Low | 64 Ų | 64 | 159 Ų | 159 | 45% | 0.448 | 75% | 0.753 | S | S | . | * | | | trans | -53.4 | 130.7 | 170.3 | 65.2 | 0 | 0 | 0 | 0 | 106.3 | Y16 N20 Y21 | Y16-S18 PolarHBondContact O-N 2.92Å; S18-N20 PolarHBondContact O-N 2.77Å; S18-Y21 PolarHBondContact O-N 2.99Å |
| 19 | W | 56.1 | Low | 59 | Low | 250 Ų | 250 | 153.7 Ų | 153.7 | 95% | 0.947 | 74% | 0.744 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -60.9 | 10.7 | 173.8 | -98.5 | 19.5 | 0 | 0 | 0 | 113.7 | H17 | H17-W19 PolarHBondContact O-N 2.87Š|
| 20 | N | 56 | Low | 59 | Low | 148 Ų | 148 | 151.1 Ų | 151.1 | 79% | 0.791 | 75% | 0.746 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -97.5 | 13.7 | 169.1 | -79.1 | -24.7 | 0 | 0 | 0 | 112.7 | S18 F22 | S18-N20 PolarHBondContact O-N 2.77Å; N20-F22 PolarHBondContact O-N 2.71Å |
| 21 | Y | 56.9 | Low | 58.8 | Low | 164 Ų | 164 | 147.8 Ų | 147.8 | 64% | 0.643 | 74% | 0.739 | S | S | * | * | S | Bend | trans | -71.8 | 78.1 | 165.7 | -165.4 | -97.2 | 0 | 0 | 0 | 109.6 | S18 | S18-Y21 PolarHBondContact O-N 2.99Š|
| 22 | F | 53.9 | Low | 58.8 | Low | 120 Ų | 120 | 147.5 Ų | 147.5 | 53% | 0.526 | 74% | 0.738 | S | S | . | * | | | trans | 58.7 | 63.7 | 158.3 | -65.2 | -88.5 | 0 | 0 | 0 | 115.2 | N20 N24 R25 | N20-F22 PolarHBondContact O-N 2.71Å; F22-N24 PolarHBondContact O-N 2.92Å; F22-R25 HydrophobicContact CG-CG 4.09Å; F22-R25 HydrophobicContact CE1-CG 4.4Å; F22-R25 HydrophobicContact CB-CG 4.1Å; F22-R25 HydrophobicContact CD1-CG 3.67Å |
| 23 | L | 54.5 | Low | 58.5 | Low | 149 Ų | 149 | 149 Ų | 149 | 78% | 0.78 | 74% | 0.739 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -49.4 | 110.8 | 141.7 | -114.6 | 92.1 | 0 | 0 | 0 | 106.8 | | |
| 24 | N | 57 | Low | 58.3 | Low | 138 Ų | 138 | 147.2 Ų | 147.2 | 74% | 0.738 | 73% | 0.734 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 65.3 | 63.2 | 169.9 | -53.1 | -60.6 | 0 | 0 | 0 | 114.9 | F22 T26 | F22-N24 PolarHBondContact O-N 2.92Å; N24-T26 PolarHBondContact O-N 2.79Å |
| 25 | R | 53.6 | Low | 58.2 | Low | 171 Ų | 171 | 144.6 Ų | 144.6 | 65% | 0.645 | 73% | 0.733 | S | S | * | * | | | trans | -55.7 | 102.1 | 138.2 | -88 | -179.9 | 175.4 | -169 | -3.2 | 106.2 | F22 | F22-R25 HydrophobicContact CG-CG 4.09Å; F22-R25 HydrophobicContact CE1-CG 4.4Å; F22-R25 HydrophobicContact CB-CG 4.1Å; F22-R25 HydrophobicContact CD1-CG 3.67Å |
| 26 | T | 61.5 | Low | 57.9 | Low | 118 Ų | 118 | 144.3 Ų | 144.3 | 72% | 0.724 | 73% | 0.734 | S | S | * | * | | | trans | 5.5 | 118.2 | 160.8 | 1.3 | 0 | 0 | 0 | 0 | 113.6 | N24 P28 | N24-T26 PolarHBondContact O-N 2.79Å; T26-P28 WeakPolarHBondContact O-CD 2.86Å |
| 27 | C | 57.2 | Low | 58 | Low | 103 Ų | 103 | 138.9 Ų | 138.9 | 70% | 0.696 | 73% | 0.727 | S | S | * | * | | | trans | -56.2 | 107.2 | 158.5 | -63.4 | 0 | 0 | 0 | 0 | 106.6 | G29 | C27-G29 PolarHBondContact O-N 3.23Š|
| 28 | P | 57.2 | Low | 57.7 | Low | 136 Ų | 136 | 137.9 Ų | 137.9 | 88% | 0.883 | 73% | 0.734 | S | S | * | * | S | Bend | trans | -80.7 | 87.6 | 178.2 | 21.5 | -5.8 | 0 | 0 | 0 | 105.2 | T26 | T26-P28 WeakPolarHBondContact O-CD 2.86Š|
| 29 | G | 57 | Low | 57.7 | Low | 57 Ų | 57 | 144.4 Ų | 144.4 | 59% | 0.588 | 75% | 0.754 | S | S | * | * | S | Bend | trans | 132 | 88.9 | -166.2 | 0 | 0 | 0 | 0 | 0 | 108.1 | C27 G31 | C27-G29 PolarHBondContact O-N 3.23Å; G29-G31 PolarHBondContact O-N 2.82Å |
| 30 | L | 59.2 | Low | 57.8 | Low | 168 Ų | 168 | 140.8 Ų | 140.8 | 88% | 0.88 | 75% | 0.752 | S | S | * | * | | | trans | -54.5 | 85.3 | 171.9 | -80.3 | 155.2 | 0 | 0 | 0 | 110.2 | | |
| 31 | G | 59.2 | Low | 58 | Low | 64 Ų | 64 | 141.1 Ų | 141.1 | 66% | 0.66 | 75% | 0.748 | S | S | * | * | | | trans | -111.3 | 50.3 | 157.4 | 0 | 0 | 0 | 0 | 0 | 108 | G29 R33 | G29-G31 PolarHBondContact O-N 2.82Å; G31-R33 PolarHBondContact O-N 2.93Å |
| 32 | C | 60 | Low | 58.3 | Low | 105 Ų | 105 | 139.9 Ų | 139.9 | 71% | 0.709 | 75% | 0.753 | S | S | * | * | | | trans | -60.2 | 94.3 | 163 | -75.6 | 0 | 0 | 0 | 0 | 105.9 | N34 | C32-N34 PolarHBondContact O-N 2.78Š|
| 33 | R | 57.3 | Low | 58.7 | Low | 220 Ų | 220 | 142.7 Ų | 142.7 | 83% | 0.83 | 77% | 0.768 | S | S | * | * | | | trans | -51.2 | 108.3 | -179.9 | -176.1 | 173.3 | 176.1 | 178.5 | -1.9 | 106.6 | G31 Q35 | G31-R33 PolarHBondContact O-N 2.93Å; R33-Q35 PolarHBondContact O-N 2.88Å |
| 34 | N | 59.5 | Low | 59 | Low | 144 Ų | 144 | 138.9 Ų | 138.9 | 77% | 0.77 | 75% | 0.754 | S | S | * | * | | | trans | -38.7 | 111.6 | 172.9 | -74.2 | -62.1 | 0 | 0 | 0 | 107.4 | C32 Q36 | C32-N34 PolarHBondContact O-N 2.78Å; N34-Q36 VanDerWaalsContact C-N 3.27Å; N34-Q36 PolarHBondContact O-N 3.05Å |
| 35 | Q | 61.2 | Low | 59.4 | Low | 187 Ų | 187 | 140.8 Ų | 140.8 | 87% | 0.874 | 76% | 0.758 | S | S | * | * | | | trans | -55.6 | 107.2 | 163.5 | -70.4 | -177 | 14.5 | 0 | 0 | 103.7 | R33 S37 | R33-Q35 PolarHBondContact O-N 2.88Å; Q35-S37 VanDerWaalsContact C-N 3.27Å; Q35-S37 PolarHBondContact O-N 2.91Å |
| 36 | Q | 56.3 | Low | 60.1 | Low | 171 Ų | 171 | 140.3 Ų | 140.3 | 80% | 0.799 | 76% | 0.761 | S | S | * | * | | | trans | -61.7 | 99.5 | -178.9 | -73.6 | 173.9 | 6.4 | 0 | 0 | 105.5 | N34 | N34-Q36 VanDerWaalsContact C-N 3.27Å; N34-Q36 PolarHBondContact O-N 3.05Å |
| 37 | S | 64.4 | Low | 60.2 | Low | 101 Ų | 101 | 139.8 Ų | 139.8 | 71% | 0.706 | 76% | 0.759 | S | S | * | * | | | trans | -46.6 | 132.7 | 156.3 | -78.4 | 0 | 0 | 0 | 0 | 106.3 | Q35 K39 | Q35-S37 VanDerWaalsContact C-N 3.27Å; Q35-S37 PolarHBondContact O-N 2.91Å; S37-K39 PolarHBondContact O-N 2.9Å |
| 38 | P | 55 | Low | 60.5 | Low | 118 Ų | 118 | 143.3 Ų | 143.3 | 77% | 0.766 | 77% | 0.771 | S | S | * | * | | | trans | -56.3 | 116.3 | 175.1 | 22.4 | -29.5 | 0 | 0 | 0 | 106.7 | L40 | P38-L40 PolarHBondContact O-N 2.74Š|
| 39 | K | 58.4 | Low | 60.8 | Low | 200 Ų | 200 | 142 Ų | 142 | 87% | 0.87 | 77% | 0.765 | S | S | * | * | | | trans | -54.7 | 105.4 | 174.1 | -77.1 | 176.3 | 176.9 | 174.7 | 0 | 106.4 | S37 H41 | S37-K39 PolarHBondContact O-N 2.9Å; K39-H41 PolarHBondContact O-N 2.77Å |
| 40 | L | 58.6 | Low | 60.5 | Low | 174 Ų | 174 | 148.7 Ų | 148.7 | 91% | 0.911 | 80% | 0.802 | S | S | * | * | | | trans | -67.8 | 75.6 | 159.8 | -83.1 | 166.4 | 0 | 0 | 0 | 106.9 | P38 N42 | P38-L40 PolarHBondContact O-N 2.74Å; L40-N42 VanDerWaalsContact C-N 3.3Å; L40-N42 PolarHBondContact O-N 2.79Å; L40-N42 VanDerWaalsContact O-N 3.08Å |
| 41 | H | 60.8 | Low | 60.6 | Low | 155 Ų | 155 | 147.7 Ų | 147.7 | 72% | 0.718 | 80% | 0.798 | S | S | * | * | | | trans | -69.2 | 96 | 161 | 162.7 | 25.9 | 0 | 0 | 0 | 106.3 | K39 | K39-H41 PolarHBondContact O-N 2.77Š|
| 42 | N | 61.7 | Low | 60.7 | Low | 139 Ų | 139 | 152.1 Ų | 152.1 | 74% | 0.743 | 81% | 0.806 | S | S | * | * | | | trans | -161.8 | 59.5 | 151.4 | -100 | -57.5 | 0 | 0 | 0 | 108.6 | L40 S44 | L40-N42 VanDerWaalsContact C-N 3.3Å; L40-N42 PolarHBondContact O-N 2.79Å; L40-N42 VanDerWaalsContact O-N 3.08Å; N42-S44 PolarHBondContact O-N 2.81Å; N42-S44 VanDerWaalsContact O-N 3.1Å |
| 43 | Q | 63.1 | Low | 60.7 | Low | 178 Ų | 178 | 154.7 Ų | 154.7 | 83% | 0.832 | 81% | 0.811 | S | S | * | * | | | trans | -72.9 | 84.9 | 153.2 | -73.5 | -81.5 | 44.3 | 0 | 0 | 106.5 | Q45 | Q43-Q45 PolarHBondContact O-N 3.24Š|
| 44 | S | 61.6 | Low | 60.9 | Low | 69 Ų | 69 | 150.9 Ų | 150.9 | 48% | 0.483 | 81% | 0.81 | S | S | . | * | | | trans | -88.3 | 88.3 | 159.2 | -165.3 | 0 | 0 | 0 | 0 | 107.5 | N42 F46 | N42-S44 PolarHBondContact O-N 2.81Å; N42-S44 VanDerWaalsContact O-N 3.1Å; S44-F46 PolarHBondContact O-N 2.95Å; S44-F46 WeakPolarHBondContact OG-CD2 3.17Å; S44-F46 WeakPolarHBondContact OG-CE2 3.45Å; S44-F46 WeakPolarHBondContact OG-CZ 3Å |
| 45 | Q | 65.1 | Low | 61 | Low | 178 Ų | 178 | 151.3 Ų | 151.3 | 83% | 0.832 | 81% | 0.812 | S | S | * | * | | | trans | -72.5 | 81.3 | 168 | -174.3 | 172.2 | -0.6 | 0 | 0 | 107.7 | Q43 P47 | Q43-Q45 PolarHBondContact O-N 3.24Å; Q45-P47 WeakPolarHBondContact O-CD 3.13Å |
| 46 | F | 67.3 | Low | 61 | Low | 162 Ų | 162 | 148.9 Ų | 148.9 | 71% | 0.711 | 81% | 0.808 | S | S | * | * | | | trans | -76.8 | 122.2 | 163.5 | -71.4 | -73.4 | 0 | 0 | 0 | 107.9 | S44 L48 | S44-F46 PolarHBondContact O-N 2.95Å; S44-F46 WeakPolarHBondContact OG-CD2 3.17Å; S44-F46 WeakPolarHBondContact OG-CE2 3.45Å; S44-F46 WeakPolarHBondContact OG-CZ 3Å; F46-L48 PolarHBondContact O-N 3.49Å |
| 47 | P | 64 | Low | 61.3 | Low | 106 Ų | 106 | 147.4 Ų | 147.4 | 69% | 0.688 | 81% | 0.809 | S | S | * | * | | | trans | -70.5 | 110.4 | 163.8 | 28.7 | -28.3 | 0 | 0 | 0 | 106.9 | Q45 S49 | Q45-P47 WeakPolarHBondContact O-CD 3.13Å; P47-S49 PolarHBondContact O-N 3.15Å |
| 48 | L | 64.6 | Low | 61.1 | Low | 178 Ų | 178 | 150.9 Ų | 150.9 | 93% | 0.932 | 82% | 0.817 | S | S | * | * | | | trans | -63.9 | 110.6 | 162.6 | -69.2 | 175.6 | 0 | 0 | 0 | 106.2 | F46 | F46-L48 PolarHBondContact O-N 3.49Š|
| 49 | S | 61.8 | Low | 61.6 | Low | 108 Ų | 108 | 153.7 Ų | 153.7 | 76% | 0.755 | 82% | 0.821 | S | S | * | * | | | trans | -95.3 | 147.9 | -179.4 | 26.4 | 0 | 0 | 0 | 0 | 109.6 | P47 | P47-S49 PolarHBondContact O-N 3.15Š|
| 50 | S | 52.4 | Low | 61.9 | Low | 197 Ų | 197 | 149.5 Ų | 149.5 | 100% | 1.378 | 82% | 0.817 | S | S | * | * | | | trans | 71.4 | 0 | 175.3 | 173.4 | 0 | 0 | 0 | 0 | 116.5 | | |