| 1 | M | 40.4 | Very low | 41 | Very low | 238 Ų | 238 | 167.1 Ų | 167.1 | 100% | 1.172 | 83% | 0.827 | S | S | * | * | | | | 0 | 112.6 | 0 | -179.5 | 177.3 | -179.9 | 0 | 0 | 107.3 | | |
| 2 | V | 44.6 | Very low | 41.3 | Very low | 136 Ų | 136 | 160.8 Ų | 160.8 | 82% | 0.824 | 81% | 0.812 | S | S | * | * | | | trans | -177.1 | 130.5 | 140.7 | 173.6 | 0 | 0 | 0 | 0 | 104.4 | | |
| 3 | V | 35.9 | Very low | 41.3 | Very low | 120 Ų | 120 | 157.7 Ų | 157.7 | 73% | 0.727 | 81% | 0.809 | S | S | * | * | | | trans | -110 | 146.2 | -172.3 | -174.2 | 0 | 0 | 0 | 0 | 108.4 | F5 | V3-F5 PolarHBondContact O-N 2.9Š|
| 4 | P | 41.2 | Very low | 41.7 | Very low | 119 Ų | 119 | 157.6 Ų | 157.6 | 77% | 0.773 | 81% | 0.808 | S | S | * | * | | | trans | -59.3 | 135.2 | -178.7 | -20.6 | 30.8 | 0 | 0 | 0 | 112.4 | L6 | P4-L6 PolarHBondContact O-N 2.98Š|
| 5 | F | 41.2 | Very low | 41.6 | Very low | 166 Ų | 166 | 155.5 Ų | 155.5 | 73% | 0.728 | 80% | 0.798 | S | S | * | * | | | trans | -91 | 96 | 172.7 | 37.4 | -87.8 | 0 | 0 | 0 | 109.1 | V3 H7 | V3-F5 PolarHBondContact O-N 2.9Å; F5-H7 AromaticContact CD2-CE1 3.94Å; F5-H7 PolarHBondContact O-N 2.94Å |
| 6 | L | 43.8 | Very low | 41.4 | Very low | 160 Ų | 160 | 153.6 Ų | 153.6 | 84% | 0.838 | 80% | 0.799 | S | S | * | * | | | trans | -77.7 | 109.8 | 162.7 | -174.1 | 68.7 | 0 | 0 | 0 | 107.2 | P4 A8 | P4-L6 PolarHBondContact O-N 2.98Å; L6-A8 PolarHBondContact O-N 2.98Å |
| 7 | H | 40.8 | Very low | 41.5 | Very low | 162 Ų | 162 | 153.7 Ų | 153.7 | 75% | 0.75 | 80% | 0.795 | S | S | * | * | | | trans | -70.7 | 74.8 | 170.1 | -74.6 | 101.1 | 0 | 0 | 0 | 109.4 | F5 H9 | F5-H7 AromaticContact CD2-CE1 3.94Å; F5-H7 PolarHBondContact O-N 2.94Å; H7-H9 PolarHBondContact O-N 3.49Å; H7-H9 VanDerWaalsContact O-N 3.16Å |
| 8 | A | 43.7 | Very low | 41.6 | Very low | 76 Ų | 76 | 152.6 Ų | 152.6 | 63% | 0.628 | 80% | 0.796 | S | S | * | * | | | trans | -70.6 | 107.6 | 165.7 | 0 | 0 | 0 | 0 | 0 | 107 | L6 R10 | L6-A8 PolarHBondContact O-N 2.98Å; A8-R10 VanDerWaalsContact C-N 3.34Å; A8-R10 PolarHBondContact O-N 3.43Å |
| 9 | H | 42.1 | Very low | 41.4 | Very low | 187 Ų | 187 | 152.7 Ų | 152.7 | 87% | 0.866 | 79% | 0.792 | S | S | * | * | | | trans | -53.4 | 102.6 | 166.5 | -87.6 | -93.6 | 0 | 0 | 0 | 107.9 | H7 R11 | H7-H9 PolarHBondContact O-N 3.49Å; H7-H9 VanDerWaalsContact O-N 3.16Å; H9-R11 PolarHBondContact O-N 3.47Å |
| 10 | R | 36.7 | Very low | 41.2 | Very low | 234 Ų | 234 | 153.1 Ų | 153.1 | 88% | 0.883 | 79% | 0.79 | S | S | * | * | | | trans | -63.7 | 110.1 | 161.5 | -78.9 | -174.5 | 174.3 | 174.9 | -0.8 | 104.7 | A8 S12 | A8-R10 VanDerWaalsContact C-N 3.34Å; A8-R10 PolarHBondContact O-N 3.43Å; R10-S12 PolarHBondContact O-N 3.38Å |
| 11 | R | 40.4 | Very low | 41 | Very low | 240 Ų | 240 | 151.6 Ų | 151.6 | 91% | 0.906 | 78% | 0.784 | S | S | * | * | | | trans | -50.1 | 115 | 157.2 | -80.7 | -178 | 162 | 174.8 | -5.5 | 105 | H9 | H9-R11 PolarHBondContact O-N 3.47Š|
| 12 | S | 44.6 | Very low | 40.9 | Very low | 92 Ų | 92 | 146.9 Ų | 146.9 | 64% | 0.643 | 76% | 0.763 | S | S | * | * | | | trans | -47.7 | 134.8 | 166.5 | -60.9 | 0 | 0 | 0 | 0 | 106.4 | R10 I14 | R10-S12 PolarHBondContact O-N 3.38Å; S12-I14 PolarHBondContact O-N 2.73Å |
| 13 | P | 42 | Very low | 40.6 | Very low | 120 Ų | 120 | 147.2 Ų | 147.2 | 78% | 0.779 | 76% | 0.76 | S | S | * | * | | | trans | -59.1 | 94.3 | 161.5 | -10.3 | 24.2 | 0 | 0 | 0 | 104.5 | L15 | P13-L15 PolarHBondContact O-N 3.46Š|
| 14 | I | 46.4 | Very low | 40.8 | Very low | 156 Ų | 156 | 150.7 Ų | 150.7 | 80% | 0.8 | 77% | 0.768 | S | S | * | * | | | trans | -64.1 | 98.4 | 159.7 | -70.8 | 170.3 | 0 | 0 | 0 | 101.8 | S12 | S12-I14 PolarHBondContact O-N 2.73Š|
| 15 | L | 39.6 | Very low | 40.8 | Very low | 126 Ų | 126 | 151.8 Ų | 151.8 | 66% | 0.66 | 77% | 0.768 | S | S | * | * | | | trans | -45.7 | 145.8 | 160.8 | -76.4 | 158.2 | 0 | 0 | 0 | 107.5 | P13 E17 | P13-L15 PolarHBondContact O-N 3.46Å; L15-E17 PolarHBondContact O-N 3.49Å |
| 16 | P | 38.2 | Very low | 40.6 | Very low | 125 Ų | 125 | 151 Ų | 151 | 81% | 0.812 | 77% | 0.77 | S | S | * | * | S | Bend | trans | -73.4 | 75.4 | -177.1 | 32.5 | -34.1 | 0 | 0 | 0 | 109.2 | | |
| 17 | E | 44.1 | Very low | 40 | Very low | 156 Ų | 156 | 147 Ų | 147 | 73% | 0.729 | 77% | 0.766 | S | S | * | * | | | trans | -122.9 | 66.8 | 168.4 | -67.3 | -175 | -171.7 | 0 | 0 | 106.6 | L15 E19 | L15-E17 PolarHBondContact O-N 3.49Å; E17-E19 PolarHBondContact O-N 3.16Å |
| 18 | V | 43 | Very low | 39.4 | Very low | 133 Ų | 133 | 147.3 Ų | 147.3 | 81% | 0.806 | 77% | 0.768 | S | S | * | * | | | trans | -66.4 | 66.5 | 151 | -175.8 | 0 | 0 | 0 | 0 | 106.5 | Q20 | V18-Q20 VanDerWaalsContact C-N 3.28Å; V18-Q20 HydrophobicContact CG1-CG 4.1Å; V18-Q20 PolarHBondContact O-N 3.42Å |
| 19 | E | 37.1 | Very low | 38.6 | Very low | 155 Ų | 155 | 147.3 Ų | 147.3 | 72% | 0.724 | 78% | 0.776 | S | S | * | * | | | trans | -91 | 78.8 | 154.1 | -86.5 | -165.2 | 158.9 | 0 | 0 | 105.7 | E17 N21 | E17-E19 PolarHBondContact O-N 3.16Å; E19-N21 PolarHBondContact O-N 2.81Å |
| 20 | Q | 38.2 | Very low | 38.4 | Very low | 160 Ų | 160 | 146.3 Ų | 146.3 | 75% | 0.748 | 78% | 0.776 | S | S | * | * | | | trans | -70 | 81.1 | 154.6 | -62.2 | -140.5 | -81.2 | 0 | 0 | 106.1 | V18 N22 | V18-Q20 VanDerWaalsContact C-N 3.28Å; V18-Q20 HydrophobicContact CG1-CG 4.1Å; V18-Q20 PolarHBondContact O-N 3.42Å; Q20-N22 PolarHBondContact O-N 2.86Å |
| 21 | N | 37.5 | Very low | 38.2 | Very low | 123 Ų | 123 | 141 Ų | 141 | 66% | 0.658 | 78% | 0.775 | S | S | * | * | | | trans | -69.4 | 87.9 | 165.5 | 56.5 | -2.4 | 0 | 0 | 0 | 106.9 | E19 N23 | E19-N21 PolarHBondContact O-N 2.81Å; N21-N23 PolarHBondContact O-N 3.09Å |
| 22 | N | 38.1 | Very low | 37.7 | Very low | 139 Ų | 139 | 132.9 Ų | 132.9 | 74% | 0.743 | 77% | 0.765 | S | S | * | * | | | trans | -65.6 | 48.9 | 163.2 | -71.7 | 0.5 | 0 | 0 | 0 | 110.4 | Q20 E24 | Q20-N22 PolarHBondContact O-N 2.86Å; N22-E24 PolarHBondContact O-N 3.15Å |
| 23 | N | 37.7 | Very low | 37.5 | Very low | 142 Ų | 142 | 137.1 Ų | 137.1 | 76% | 0.759 | 78% | 0.779 | S | S | * | * | | | trans | -78.2 | 78.7 | 161.2 | -104.3 | 16.4 | 0 | 0 | 0 | 106.8 | N21 D25 | N21-N23 PolarHBondContact O-N 3.09Å; N23-D25 PolarHBondContact O-N 3.36Å |
| 24 | E | 40.5 | Very low | 36.9 | Very low | 193 Ų | 193 | 134.4 Ų | 134.4 | 90% | 0.902 | 77% | 0.773 | S | S | * | * | | | trans | -62.4 | 65.8 | 162.4 | -162.8 | 169.9 | -130.5 | 0 | 0 | 108.8 | N22 | N22-E24 PolarHBondContact O-N 3.15Š|
| 25 | D | 40.7 | Very low | 36.3 | Very low | 143 Ų | 143 | 134.6 Ų | 134.6 | 77% | 0.765 | 78% | 0.775 | S | S | * | * | | | trans | -161.4 | 60.9 | 171.5 | -161.3 | 21 | 0 | 0 | 0 | 113.1 | N23 | N23-D25 PolarHBondContact O-N 3.36Š|
| 26 | I | 37.9 | Very low | 36.2 | Very low | 150 Ų | 150 | 135.8 Ų | 135.8 | 77% | 0.769 | 78% | 0.78 | S | S | * | * | | | trans | -137.3 | 96.1 | 157.4 | -43 | 176.5 | 0 | 0 | 0 | 109 | Q28 | I26-Q28 PolarHBondContact O-N 2.89Å; I26-Q28 VanDerWaalsContact O-N 3.15Å |
| 27 | G | 30.2 | Very low | 36 | Very low | 74 Ų | 74 | 135 Ų | 135 | 76% | 0.763 | 78% | 0.775 | S | S | * | * | | | trans | -48.7 | 114.7 | 166.6 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 28 | Q | 29.4 | Very low | 35.6 | Very low | 169 Ų | 169 | 132.6 Ų | 132.6 | 79% | 0.79 | 77% | 0.771 | S | S | * | * | | | trans | -133.8 | 89.6 | 154.2 | -65.6 | -172 | -6.1 | 0 | 0 | 104.4 | I26 L30 | I26-Q28 PolarHBondContact O-N 2.89Å; I26-Q28 VanDerWaalsContact O-N 3.15Å; Q28-L30 PolarHBondContact O-N 3.08Å |
| 29 | G | 27 | Very low | 35.1 | Very low | 76 Ų | 76 | 132.6 Ų | 132.6 | 78% | 0.784 | 77% | 0.772 | S | S | * | * | | | | 66.9 | 15.8 | 57.2 | 0 | 0 | 0 | 0 | 0 | 112.1 | S31 | G29-S31 PolarHBondContact O-N 3.39Š|
| 30 | L | 36.5 | Very low | 34.8 | Very low | 167 Ų | 167 | 134.8 Ų | 134.8 | 87% | 0.874 | 78% | 0.779 | S | S | * | * | | | trans | -86.6 | 67 | 155.5 | -65.5 | -177.3 | 0 | 0 | 0 | 108.9 | Q28 | Q28-L30 PolarHBondContact O-N 3.08Š|
| 31 | S | 33.5 | Very low | 34.9 | Very low | 122 Ų | 122 | 136.4 Ų | 136.4 | 85% | 0.853 | 79% | 0.786 | S | S | * | * | | | trans | -59.7 | 126.3 | 156.7 | -173.9 | 0 | 0 | 0 | 0 | 108.4 | G29 | G29-S31 PolarHBondContact O-N 3.39Š|
| 32 | G | 30.4 | Very low | 34.9 | Very low | 69 Ų | 69 | 139.5 Ų | 139.5 | 71% | 0.711 | 80% | 0.797 | S | S | * | * | | | trans | 109.1 | 51.7 | 156.6 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 33 | I | 39.7 | Very low | 35 | Very low | 182 Ų | 182 | 140.9 Ų | 140.9 | 93% | 0.933 | 80% | 0.804 | S | S | * | * | S | Bend | trans | -122.5 | 81.4 | 141.4 | -45.3 | 163.7 | 0 | 0 | 0 | 103.8 | | |
| 34 | G | 28.6 | Very low | 34.7 | Very low | 63 Ų | 63 | 137.3 Ų | 137.3 | 65% | 0.649 | 80% | 0.801 | S | S | * | * | | | | 106.9 | 78.8 | 90 | 0 | 0 | 0 | 0 | 0 | 106.2 | I36 | G34-I36 PolarHBondContact O-N 3.02Š|
| 35 | L | 34.8 | Very low | 34.5 | Very low | 160 Ų | 160 | 135 Ų | 135 | 84% | 0.838 | 80% | 0.795 | S | S | * | * | | | trans | -12 | 110.5 | 173.2 | -62.5 | 158.2 | 0 | 0 | 0 | 114.4 | P37 | L35-P37 HydrophobicContact CB-CG 4.32Å; L35-P37 WeakPolarHBondContact O-CD 3.23Å |
| 36 | I | 36.4 | Very low | 34.5 | Very low | 150 Ų | 150 | 134 Ų | 134 | 77% | 0.769 | 79% | 0.789 | S | S | * | * | | | trans | -92.4 | 98.3 | 141.1 | -61 | 171.2 | 0 | 0 | 0 | 104.4 | G34 T38 | G34-I36 PolarHBondContact O-N 3.02Å; I36-T38 HydrophobicContact CG2-CG2 4.03Å; I36-T38 PolarHBondContact O-N 2.82Å |
| 37 | P | 34.2 | Very low | 34.8 | Very low | 109 Ų | 109 | 132.7 Ų | 132.7 | 71% | 0.708 | 79% | 0.788 | S | S | * | * | | | trans | -82 | 104.8 | 171.8 | 18.1 | -2 | 0 | 0 | 0 | 107.3 | L35 | L35-P37 HydrophobicContact CB-CG 4.32Å; L35-P37 WeakPolarHBondContact O-CD 3.23Å |
| 38 | T | 37 | Very low | 35.4 | Very low | 106 Ų | 106 | 135.4 Ų | 135.4 | 65% | 0.65 | 79% | 0.785 | S | S | * | * | | | trans | -127 | 109 | 163.8 | 51.5 | 0 | 0 | 0 | 0 | 108.5 | I36 | I36-T38 HydrophobicContact CG2-CG2 4.03Å; I36-T38 PolarHBondContact O-N 2.82Å |
| 39 | T | 32.5 | Very low | 36.1 | Very low | 133 Ų | 133 | 134.9 Ų | 134.9 | 82% | 0.816 | 79% | 0.788 | S | S | * | * | | | trans | 51.5 | 109.4 | 145.8 | 52.1 | 0 | 0 | 0 | 0 | 117.5 | E41 | T39-E41 PolarHBondContact O-N 2.97Š|
| 40 | K | 29.7 | Very low | 36.9 | Very low | 201 Ų | 201 | 139.3 Ų | 139.3 | 87% | 0.874 | 79% | 0.788 | S | S | * | * | | | trans | -33.5 | 134.9 | 141.8 | -61.7 | 175.1 | 173.9 | -178.4 | 0 | 109.6 | | |
| 41 | E | 40.3 | Very low | 37.6 | Very low | 193 Ų | 193 | 141 Ų | 141 | 90% | 0.902 | 79% | 0.788 | S | S | * | * | | | | -147.7 | 138.6 | 117.7 | -68.1 | -147.6 | 161.2 | 0 | 0 | 107.5 | T39 | T39-E41 PolarHBondContact O-N 2.97Š|
| 42 | E | 38.8 | Very low | 38 | Very low | 189 Ų | 189 | 138.1 Ų | 138.1 | 88% | 0.883 | 78% | 0.779 | S | S | * | * | | | trans | -61.9 | 148.2 | 175.9 | -69.5 | 167.7 | 152.2 | 0 | 0 | 109.2 | G44 | E42-G44 PolarHBondContact O-N 2.85Å; E42-G44 VanDerWaalsContact O-N 3.08Å |
| 43 | D | 38.9 | Very low | 39 | Very low | 168 Ų | 168 | 144.1 Ų | 144.1 | 90% | 0.898 | 79% | 0.788 | S | S | * | * | S | Bend | trans | -42.5 | 118.7 | 171.2 | -145.4 | -2.3 | 0 | 0 | 0 | 109.1 | N45 | D43-N45 PolarHBondContact O-N 2.97Å; D43-N45 VanDerWaalsContact O-N 3.09Å |
| 44 | G | 32.8 | Very low | 39.5 | Very low | 67 Ų | 67 | 144.2 Ų | 144.2 | 69% | 0.691 | 78% | 0.782 | S | S | * | * | | | trans | -49.9 | 118.2 | -172.1 | 0 | 0 | 0 | 0 | 0 | 110.5 | E42 | E42-G44 PolarHBondContact O-N 2.85Å; E42-G44 VanDerWaalsContact O-N 3.08Å |
| 45 | N | 35.6 | Very low | 40.5 | Very low | 143 Ų | 143 | 148.7 Ų | 148.7 | 77% | 0.765 | 79% | 0.791 | S | S | * | * | S | Bend | trans | -64 | 134.5 | 160.7 | -177 | 73.1 | 0 | 0 | 0 | 108.8 | D43 | D43-N45 PolarHBondContact O-N 2.97Å; D43-N45 VanDerWaalsContact O-N 3.09Å |
| 46 | D | 39.7 | Very low | 41.3 | Very low | 123 Ų | 123 | 144.9 Ų | 144.9 | 66% | 0.658 | 77% | 0.774 | S | S | * | * | S | Bend | trans | 64.6 | 91.1 | 172.1 | -83.7 | -35.9 | 0 | 0 | 0 | 117.1 | D48 | D46-D48 PolarHBondContact O-N 2.7Š|
| 47 | V | 45.7 | Very low | 41.9 | Very low | 122 Ų | 122 | 142.6 Ų | 142.6 | 74% | 0.739 | 77% | 0.772 | S | S | * | * | | | | 7.9 | 103.4 | 120.7 | -162.6 | 0 | 0 | 0 | 0 | 113 | D49 | V47-D49 PolarHBondContact O-N 3.06Š|
| 48 | D | 41.8 | Very low | 42.5 | Very low | 131 Ų | 131 | 143.5 Ų | 143.5 | 70% | 0.701 | 77% | 0.766 | S | S | * | * | | | trans | -55.5 | 106.9 | 167.6 | -84.1 | -37.7 | 0 | 0 | 0 | 109.9 | D46 E50 | D46-D48 PolarHBondContact O-N 2.7Å; D48-E50 PolarHBondContact O-N 2.87Å |
| 49 | D | 44.8 | Very low | 43.2 | Very low | 159 Ų | 159 | 144.3 Ų | 144.3 | 85% | 0.85 | 77% | 0.771 | S | S | * | * | S | Bend | trans | -75.7 | -2.8 | 163.3 | -87.1 | -17.1 | 0 | 0 | 0 | 111.7 | V47 | V47-D49 PolarHBondContact O-N 3.06Š|
| 50 | E | 44.4 | Very low | 44 | Very low | 169 Ų | 169 | 147.6 Ų | 147.6 | 79% | 0.79 | 77% | 0.768 | S | S | * | * | S | Bend | trans | -110.4 | 87.6 | 168.9 | -79.4 | -174 | 160.8 | 0 | 0 | 111 | D48 G52 | D48-E50 PolarHBondContact O-N 2.87Å; E50-G52 PolarHBondContact O-N 2.85Å |
| 51 | K | 50.4 | Low | 44.8 | Very low | 201 Ų | 201 | 141.3 Ų | 141.3 | 87% | 0.874 | 76% | 0.761 | S | S | * | * | | | trans | -67 | 72.5 | 171.1 | -65.1 | -179 | 179.9 | 179.4 | 0 | 110.9 | | |
| 52 | G | 41.5 | Very low | 45.4 | Very low | 63 Ų | 63 | 137.2 Ų | 137.2 | 65% | 0.649 | 75% | 0.754 | S | S | * | * | | | trans | -63.5 | 138.3 | 170.6 | 0 | 0 | 0 | 0 | 0 | 110.8 | E50 F54 | E50-G52 PolarHBondContact O-N 2.85Å; G52-F54 PolarHBondContact O-N 3.14Å |
| 53 | E | 52.6 | Low | 45.8 | Very low | 194 Ų | 194 | 134.7 Ų | 134.7 | 91% | 0.907 | 75% | 0.746 | S | S | * | * | | | trans | -39.7 | 119.3 | 175.5 | -85.7 | 169.5 | 133.4 | 0 | 0 | 112.9 | N55 | E53-N55 PolarHBondContact O-N 3.09Š|
| 54 | F | 49.2 | Very low | 46.7 | Very low | 184 Ų | 184 | 133.9 Ų | 133.9 | 81% | 0.807 | 74% | 0.742 | S | S | * | * | | | trans | -64.4 | 92.3 | 172.9 | -179.2 | -126.1 | 0 | 0 | 0 | 109.6 | G52 V56 | G52-F54 PolarHBondContact O-N 3.14Å; F54-V56 HydrophobicContact CD1-CG2 3.12Å; F54-V56 HydrophobicContact CD2-CG2 4.37Å; F54-V56 HydrophobicContact CE1-CB 4.26Å; F54-V56 HydrophobicContact CE1-CG1 4.38Å; F54-V56 HydrophobicContact CE1-CG2 2.98Å; F54-V56 HydrophobicContact CE2-CG2 4.24Å; F54-V56 HydrophobicContact CG-CG2 3.85Å; F54-V56 HydrophobicContact CZ-CG1 4.36Å; F54-V56 HydrophobicContact CZ-CG2 3.58Å; F54-V56 PolarHBondContact O-N 2.72Å; F54-V56 VanDerWaalsContact O-N 3.12Å |
| 55 | N | 49 | Very low | 47.5 | Very low | 158 Ų | 158 | 137.8 Ų | 137.8 | 85% | 0.845 | 75% | 0.745 | S | S | * | * | | | trans | -84.1 | 85.9 | 178.4 | -144.2 | 1.2 | 0 | 0 | 0 | 108.9 | E53 S57 | E53-N55 PolarHBondContact O-N 3.09Å; N55-S57 VanDerWaalsContact C-N 3.28Å; N55-S57 PolarHBondContact O-N 2.86Å |
| 56 | V | 52.6 | Low | 47.8 | Very low | 79 Ų | 79 | 133.9 Ų | 133.9 | 48% | 0.479 | 74% | 0.739 | S | S | . | * | | | trans | -71.6 | 83.9 | 178.2 | -156.7 | 0 | 0 | 0 | 0 | 109.1 | F54 E58 | F54-V56 HydrophobicContact CD1-CG2 3.12Å; F54-V56 HydrophobicContact CD2-CG2 4.37Å; F54-V56 HydrophobicContact CE1-CB 4.26Å; F54-V56 HydrophobicContact CE1-CG1 4.38Å; F54-V56 HydrophobicContact CE1-CG2 2.98Å; F54-V56 HydrophobicContact CE2-CG2 4.24Å; F54-V56 HydrophobicContact CG-CG2 3.85Å; F54-V56 HydrophobicContact CZ-CG1 4.36Å; F54-V56 HydrophobicContact CZ-CG2 3.58Å; F54-V56 PolarHBondContact O-N 2.72Å; F54-V56 VanDerWaalsContact O-N 3.12Å; V56-E58 HydrophobicContact CG1-CB 3.87Å; V56-E58 HydrophobicContact CG1-CG 4.35Å; V56-E58 PolarHBondContact O-N 3.43Å |
| 57 | S | 48.5 | Very low | 48.2 | Very low | 103 Ų | 103 | 131.4 Ų | 131.4 | 72% | 0.72 | 74% | 0.743 | S | S | * | * | | | trans | -79.3 | 77.5 | 155.4 | -160.9 | 0 | 0 | 0 | 0 | 107 | N55 V59 | N55-S57 VanDerWaalsContact C-N 3.28Å; N55-S57 PolarHBondContact O-N 2.86Å; S57-V59 VanDerWaalsContact C-N 3.3Å; S57-V59 PolarHBondContact O-N 2.79Å |
| 58 | E | 47.3 | Very low | 48.3 | Very low | 127 Ų | 127 | 135 Ų | 135 | 59% | 0.593 | 75% | 0.752 | S | S | * | * | | | trans | -66.5 | 93.8 | 169.8 | -147.8 | 175.8 | -164.6 | 0 | 0 | 106.5 | V56 W60 | V56-E58 HydrophobicContact CG1-CB 3.87Å; V56-E58 HydrophobicContact CG1-CG 4.35Å; V56-E58 PolarHBondContact O-N 3.43Å; E58-W60 VanDerWaalsContact CD-CE2 3.5Å; E58-W60 VanDerWaalsContact CG-NE1 3.28Å; E58-W60 PolarHBondContact O-N 2.9Å; E58-W60 PolarHBondContact OE2-NE1 2.88Å |
| 59 | V | 50.6 | Low | 49 | Very low | 124 Ų | 124 | 136.4 Ų | 136.4 | 75% | 0.752 | 75% | 0.752 | S | S | * | * | | | trans | -82.5 | 93.6 | 169.1 | -177.6 | 0 | 0 | 0 | 0 | 106.1 | S57 G61 | S57-V59 VanDerWaalsContact C-N 3.3Å; S57-V59 PolarHBondContact O-N 2.79Å; V59-G61 PolarHBondContact O-N 3.2Å |
| 60 | W | 50.7 | Low | 49.4 | Very low | 201 Ų | 201 | 135.8 Ų | 135.8 | 76% | 0.761 | 75% | 0.748 | S | S | * | * | | | trans | -65.7 | 84.3 | 171.1 | -68.1 | 68.6 | 0 | 0 | 0 | 109 | E58 S62 | E58-W60 VanDerWaalsContact CD-CE2 3.5Å; E58-W60 VanDerWaalsContact CG-NE1 3.28Å; E58-W60 PolarHBondContact O-N 2.9Å; E58-W60 PolarHBondContact OE2-NE1 2.88Å; W60-S62 VanDerWaalsContact C-N 3.34Å; W60-S62 PolarHBondContact O-N 2.95Å; W60-S62 VanDerWaalsContact O-N 3.09Å |
| 61 | G | 45.7 | Very low | 49.6 | Very low | 70 Ų | 70 | 135 Ų | 135 | 72% | 0.722 | 74% | 0.744 | S | S | * | * | | | trans | -75.3 | 87.6 | 167.2 | 0 | 0 | 0 | 0 | 0 | 109.8 | V59 N63 | V59-G61 PolarHBondContact O-N 3.2Å; G61-N63 PolarHBondContact O-N 3.47Å |
| 62 | S | 53.7 | Low | 49.6 | Very low | 107 Ų | 107 | 132.7 Ų | 132.7 | 75% | 0.748 | 74% | 0.741 | S | S | * | * | | | trans | 5.6 | 102.4 | 163.8 | -53 | 0 | 0 | 0 | 0 | 116.9 | W60 D64 | W60-S62 VanDerWaalsContact C-N 3.34Å; W60-S62 PolarHBondContact O-N 2.95Å; W60-S62 VanDerWaalsContact O-N 3.09Å; S62-D64 PolarHBondContact O-N 3.05Å; S62-D64 VanDerWaalsContact O-N 3.14Å |
| 63 | N | 46.4 | Very low | 50.4 | Low | 135 Ų | 135 | 135.5 Ų | 135.5 | 72% | 0.722 | 74% | 0.74 | S | S | * | * | | | trans | -75.1 | 94.5 | 166.7 | -153.2 | 17.9 | 0 | 0 | 0 | 108.3 | G61 I65 | G61-N63 PolarHBondContact O-N 3.47Å; N63-I65 HydrophobicContact CB-CD1 4.43Å; N63-I65 HydrophobicContact CB-CG1 4.15Å; N63-I65 WeakPolarHBondContact ND2-CD1 3.33Å; N63-I65 WeakPolarHBondContact ND2-CG1 3.45Å; N63-I65 PolarHBondContact O-N 2.92Å |
| 64 | D | 57.4 | Low | 50.6 | Low | 152 Ų | 152 | 133.5 Ų | 133.5 | 81% | 0.813 | 73% | 0.734 | S | S | * | * | | | trans | -73.7 | 72.7 | 173.6 | -105 | -16.1 | 0 | 0 | 0 | 109.9 | S62 G66 | S62-D64 PolarHBondContact O-N 3.05Å; S62-D64 VanDerWaalsContact O-N 3.14Å; D64-G66 PolarHBondContact O-N 2.72Å |
| 65 | I | 50.1 | Low | 51 | Low | 148 Ų | 148 | 128.8 Ų | 128.8 | 76% | 0.759 | 72% | 0.716 | S | S | * | * | | | trans | -77.5 | 35.1 | 169.1 | -44.8 | 174 | 0 | 0 | 0 | 110 | N63 | N63-I65 HydrophobicContact CB-CD1 4.43Å; N63-I65 HydrophobicContact CB-CG1 4.15Å; N63-I65 WeakPolarHBondContact ND2-CD1 3.33Å; N63-I65 WeakPolarHBondContact ND2-CG1 3.45Å; N63-I65 PolarHBondContact O-N 2.92Å |
| 66 | G | 42.9 | Very low | 50.9 | Low | 62 Ų | 62 | 128.1 Ų | 128.1 | 64% | 0.639 | 71% | 0.713 | S | S | * | * | | | trans | -151.1 | 84.2 | -166.4 | 0 | 0 | 0 | 0 | 0 | 113 | D64 | D64-G66 PolarHBondContact O-N 2.72Š|
| 67 | G | 46.7 | Very low | 51.1 | Low | 71 Ų | 71 | 128.4 Ų | 128.4 | 73% | 0.732 | 71% | 0.711 | S | S | * | * | | | trans | -173.2 | -3.7 | 172.9 | 0 | 0 | 0 | 0 | 0 | 119.2 | K69 | G67-K69 VanDerWaalsContact C-N 3.27Å; G67-K69 PolarHBondContact O-N 3.35Å |
| 68 | E | 48 | Very low | 51.1 | Low | 197 Ų | 197 | 130.4 Ų | 130.4 | 92% | 0.921 | 71% | 0.714 | S | S | * | * | | | trans | -77 | 85.4 | 175.3 | -64.4 | -164.1 | -171.6 | 0 | 0 | 109.9 | N70 | E68-N70 PolarHBondContact O-N 3.32Š|
| 69 | K | 57.1 | Low | 51.2 | Low | 161 Ų | 161 | 130.2 Ų | 130.2 | 70% | 0.7 | 72% | 0.715 | S | S | * | * | | | trans | -71.7 | 117.4 | 170.2 | -173.4 | 178 | 179.6 | -177.4 | 0 | 107.3 | G67 H71 | G67-K69 VanDerWaalsContact C-N 3.27Å; G67-K69 PolarHBondContact O-N 3.35Å; K69-H71 PolarHBondContact O-CD2 3.27Å; K69-H71 PolarHBondContact O-N 3.21Å; K69-H71 VanDerWaalsContact O-N 3.08Å; K69-H71 PolarHBondContact O-NE2 3.15Å |
| 70 | N | 52.5 | Low | 51.2 | Low | 146 Ų | 146 | 129.7 Ų | 129.7 | 78% | 0.781 | 71% | 0.708 | S | S | * | * | | | trans | -59.8 | 116.3 | 171.8 | -69.9 | -33.5 | 0 | 0 | 0 | 109.6 | E68 | E68-N70 PolarHBondContact O-N 3.32Š|
| 71 | H | 48.9 | Very low | 51.5 | Low | 152 Ų | 152 | 130.7 Ų | 130.7 | 70% | 0.704 | 72% | 0.718 | S | S | * | * | | | trans | -92.9 | 97 | 176.9 | -66.7 | -90.2 | 0 | 0 | 0 | 109.8 | K69 | K69-H71 PolarHBondContact O-CD2 3.27Å; K69-H71 PolarHBondContact O-N 3.21Å; K69-H71 VanDerWaalsContact O-N 3.08Å; K69-H71 PolarHBondContact O-NE2 3.15Å |
| 72 | N | 51.2 | Low | 51.9 | Low | 152 Ų | 152 | 133.4 Ų | 133.4 | 81% | 0.813 | 72% | 0.715 | S | S | * | * | | | trans | -91.9 | 108.3 | 168.4 | -75.5 | -0.4 | 0 | 0 | 0 | 109 | | |
| 73 | I | 57.5 | Low | 51.7 | Low | 123 Ų | 123 | 130.6 Ų | 130.6 | 63% | 0.631 | 70% | 0.704 | S | S | * | * | | | trans | -100.3 | 114.7 | 174.9 | -54.1 | 176.1 | 0 | 0 | 0 | 107.6 | I75 | I73-I75 HydrophobicContact CG2-CD1 4.37Å; I73-I75 HydrophobicContact CG2-CG1 3.87Å |
| 74 | I | 56.6 | Low | 51.8 | Low | 152 Ų | 152 | 127.5 Ų | 127.5 | 78% | 0.779 | 69% | 0.693 | S | S | * | * | | | trans | -98.9 | 120.1 | 173.5 | -58.5 | 175.4 | 0 | 0 | 0 | 107.5 | | |
| 75 | I | 58.1 | Low | 51.3 | Low | 84 Ų | 84 | 125.5 Ų | 125.5 | 43% | 0.431 | 68% | 0.677 | S | S | . | * | | | trans | -112.4 | 116.9 | -177.4 | -52.3 | 159 | 0 | 0 | 0 | 108.1 | I73 I77 I98 | I73-I75 HydrophobicContact CG2-CD1 4.37Å; I73-I75 HydrophobicContact CG2-CG1 3.87Å; I75-I77 HydrophobicContact CG2-CG1 3.88Å; I75-I98 HydrophobicContact CD1-CD1 3.16Å; I75-I98 HydrophobicContact CG1-CD1 4.25Å |
| 76 | N | 46.3 | Very low | 51.1 | Low | 145 Ų | 145 | 123.9 Ų | 123.9 | 78% | 0.775 | 67% | 0.666 | S | S | * | * | | | trans | -90 | 106.4 | 172.9 | -67.9 | -32.4 | 0 | 0 | 0 | 108.6 | | |
| 77 | I | 56.2 | Low | 51.3 | Low | 84 Ų | 84 | 126.8 Ų | 126.8 | 43% | 0.431 | 66% | 0.663 | S | S | . | * | | | trans | -94.4 | 116.4 | 177.2 | -56 | 174.7 | 0 | 0 | 0 | 108.2 | I75 I79 | I75-I77 HydrophobicContact CG2-CG1 3.88Å; I77-I79 HydrophobicContact CG2-CG1 4.35Å |
| 78 | N | 49.2 | Very low | 51.3 | Low | 146 Ų | 146 | 126.7 Ų | 126.7 | 78% | 0.781 | 65% | 0.645 | S | S | * | * | | | trans | -81.7 | 116.9 | 170.1 | -74 | -31.4 | 0 | 0 | 0 | 108.7 | | |
| 79 | I | 50.5 | Low | 51.3 | Low | 122 Ų | 122 | 122.2 Ų | 122.2 | 63% | 0.626 | 63% | 0.626 | S | S | * | * | | | trans | -94.7 | 112.9 | -176.9 | -56.5 | 171.5 | 0 | 0 | 0 | 108.7 | I77 | I77-I79 HydrophobicContact CG2-CG1 4.35Š|
| 80 | D | 49.5 | Very low | 50.7 | Low | 114 Ų | 114 | 117.3 Ų | 117.3 | 61% | 0.61 | 61% | 0.608 | S | S | * | * | | | trans | -72.5 | 159 | 165.8 | -73.7 | -31.3 | 0 | 0 | 0 | 110.9 | L82 G83 | D80-L82 PolarHBondContact O-N 3.12Å; D80-G83 PolarHBondContact O-N 2.88Å |
| 81 | K | 56.6 | Low | 50.5 | Low | 221 Ų | 221 | 115 Ų | 115 | 96% | 0.961 | 60% | 0.595 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.1 | -18.6 | -173.2 | -72.6 | -178.9 | -179.5 | 174.3 | 0 | 115 | | |
| 82 | L | 55.8 | Low | 50.5 | Low | 127 Ų | 127 | 113.4 Ų | 113.4 | 67% | 0.665 | 59% | 0.592 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -85 | -7.5 | 180 | -64.2 | 172.4 | 0 | 0 | 0 | 113.4 | D80 S84 | D80-L82 PolarHBondContact O-N 3.12Å; L82-S84 PolarHBondContact O-N 2.85Å; L82-S84 PolarHBondContact O-OG 2.99Å |
| 83 | G | 48.1 | Very low | 50.6 | Low | 49 Ų | 49 | 113.5 Ų | 113.5 | 51% | 0.505 | 59% | 0.592 | S | S | . | * | | | trans | 60.8 | 16.2 | 164.3 | 0 | 0 | 0 | 0 | 0 | 116.4 | D80 | D80-G83 PolarHBondContact O-N 2.88Š|
| 84 | S | 48.3 | Very low | 50.4 | Low | 70 Ų | 70 | 115 Ų | 115 | 49% | 0.49 | 60% | 0.602 | S | S | . | * | | | trans | -107.8 | 118.4 | -174.9 | -51 | 0 | 0 | 0 | 0 | 109.7 | L82 | L82-S84 PolarHBondContact O-N 2.85Å; L82-S84 PolarHBondContact O-OG 2.99Å |
| 85 | F | 47.6 | Very low | 49.8 | Very low | 110 Ų | 110 | 114.1 Ų | 114.1 | 48% | 0.482 | 60% | 0.599 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -132.3 | 139.4 | 166.8 | 53.4 | -89.4 | 0 | 0 | 0 | 108.1 | | |
| 86 | E | 45.8 | Very low | 49.4 | Very low | 114 Ų | 114 | 117.1 Ų | 117.1 | 53% | 0.533 | 61% | 0.609 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -101.4 | 115.4 | 169.1 | -167 | 171.4 | -158.8 | 0 | 0 | 106.9 | I88 | E86-I88 HydrophobicContact CG-CG1 4.32Å |
| 87 | E | 46.2 | Very low | 49.3 | Very low | 122 Ų | 122 | 112.8 Ų | 112.8 | 57% | 0.57 | 59% | 0.589 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -85.7 | 106.7 | 173.4 | -177.7 | 179.2 | -171 | 0 | 0 | 107.9 | I89 | E87-I89 HydrophobicContact CG-CG1 4.07Å |
| 88 | I | 47.2 | Very low | 49 | Very low | 69 Ų | 69 | 112.2 Ų | 112.2 | 35% | 0.354 | 59% | 0.587 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -97.1 | 109.6 | 169.6 | -54.3 | 173.9 | 0 | 0 | 0 | 106.7 | E86 D90 I99 | E86-I88 HydrophobicContact CG-CG1 4.32Å; I88-D90 PolarHBondContact O-N 2.9Å; I88-I99 HydrophobicContact CB-CB 4.26Å; I88-I99 PolarHBondContact N-O 2.97Å; I88-I99 PolarHBondContact O-N 3.44Å |
| 89 | I | 47.5 | Very low | 49 | Very low | 103 Ų | 103 | 109 Ų | 109 | 53% | 0.528 | 57% | 0.569 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -84.2 | 103.9 | 172 | -55.3 | 175.2 | 0 | 0 | 0 | 106.7 | E87 | E87-I89 HydrophobicContact CG-CG1 4.07Å |
| 90 | D | 45.2 | Very low | 48.9 | Very low | 58 Ų | 58 | 106.2 Ų | 106.2 | 31% | 0.31 | 56% | 0.557 | S | S | . | * | | | trans | -83.8 | 116.4 | 167.5 | -159.8 | -14.8 | 0 | 0 | 0 | 108.7 | I88 D92 S97 | I88-D90 PolarHBondContact O-N 2.9Å; D90-D92 PolarHBondContact OD1-N 3.2Å; D90-D92 VanDerWaalsContact OD1-N 3.15Å; D90-S97 PolarHBondContact N-O 3.09Å |
| 91 | N | 48.3 | Very low | 48.8 | Very low | 97 Ų | 97 | 102.7 Ų | 102.7 | 52% | 0.519 | 54% | 0.541 | S | S | . | . | | | trans | -99.7 | 15.8 | -179.8 | -75.6 | -51.1 | 0 | 0 | 0 | 111.7 | D93 | N91-D93 PolarHBondContact O-N 2.77Š|
| 92 | D | 48.5 | Very low | 48.1 | Very low | 120 Ų | 120 | 99.5 Ų | 99.5 | 64% | 0.642 | 53% | 0.528 | S | S | * | . | | | trans | -53.4 | 116.9 | 168.7 | -97.4 | -7.7 | 0 | 0 | 0 | 108.6 | D90 D94 D95 | D90-D92 PolarHBondContact OD1-N 3.2Å; D90-D92 VanDerWaalsContact OD1-N 3.15Å; D92-D94 PolarHBondContact O-N 3.5Å; D92-D95 PolarHBondContact O-N 3.08Å; D92-D95 VanDerWaalsContact O-N 3.09Å |
| 93 | D | 53.6 | Low | 47.9 | Very low | 153 Ų | 153 | 98.5 Ų | 98.5 | 82% | 0.818 | 52% | 0.522 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -61.3 | -12.6 | -151.7 | -86.1 | -44.8 | 0 | 0 | 0 | 114.7 | N91 | N91-D93 PolarHBondContact O-N 2.77Š|
| 94 | D | 54.4 | Low | 48 | Very low | 156 Ų | 156 | 107.7 Ų | 107.7 | 83% | 0.834 | 55% | 0.552 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -105.5 | -20.6 | -176.4 | -64.9 | -31.5 | 0 | 0 | 0 | 113.8 | D92 | D92-D94 PolarHBondContact O-N 3.5Š|
| 95 | D | 43.2 | Very low | 47.9 | Very low | 133 Ų | 133 | 109.6 Ų | 109.6 | 71% | 0.711 | 56% | 0.555 | S | S | * | * | | | trans | -144.1 | 84.5 | -176.5 | -80.4 | -40 | 0 | 0 | 0 | 110.5 | D92 S97 | D92-D95 PolarHBondContact O-N 3.08Å; D92-D95 VanDerWaalsContact O-N 3.09Å; D95-S97 PolarHBondContact O-N 3.26Å |
| 96 | K | 49.5 | Very low | 48 | Very low | 147 Ų | 147 | 109.6 Ų | 109.6 | 64% | 0.639 | 56% | 0.559 | S | S | * | * | | | trans | -65.1 | 86.7 | 170.9 | -66.7 | -168.7 | -178.5 | -170.9 | 0 | 110.1 | | |
| 97 | S | 43.7 | Very low | 48.1 | Very low | 53 Ų | 53 | 109.3 Ų | 109.3 | 37% | 0.371 | 56% | 0.56 | S | S | . | * | | | trans | -87.6 | 135.2 | 172.5 | 66.1 | 0 | 0 | 0 | 0 | 109.3 | D90 D95 | D90-S97 PolarHBondContact N-O 3.09Å; D95-S97 PolarHBondContact O-N 3.26Å |
| 98 | I | 50.8 | Low | 48.2 | Very low | 72 Ų | 72 | 108.6 Ų | 108.6 | 37% | 0.369 | 56% | 0.56 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -102.4 | 108.6 | 173.2 | -63.3 | 173 | 0 | 0 | 0 | 105.9 | I75 V100 | I75-I98 HydrophobicContact CD1-CD1 3.16Å; I75-I98 HydrophobicContact CG1-CD1 4.25Å; I98-V100 HydrophobicContact CG2-CG2 4.09Å |
| 99 | I | 49 | Very low | 48.3 | Very low | 79 Ų | 79 | 111.1 Ų | 111.1 | 41% | 0.405 | 57% | 0.573 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -86.7 | 116 | 175 | -56.3 | 172.1 | 0 | 0 | 0 | 106.8 | I88 | I88-I99 HydrophobicContact CB-CB 4.26Å; I88-I99 PolarHBondContact N-O 2.97Å; I88-I99 PolarHBondContact O-N 3.44Å |
| 100 | V | 48 | Very low | 48.3 | Very low | 64 Ų | 64 | 111.6 Ų | 111.6 | 39% | 0.388 | 58% | 0.576 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -99.5 | 107.4 | 174.3 | -177.3 | 0 | 0 | 0 | 0 | 108 | I98 F102 | I98-V100 HydrophobicContact CG2-CG2 4.09Å; V100-F102 HydrophobicContact CG1-CZ 4.49Å |
| 101 | S | 47 | Very low | 48.5 | Very low | 39 Ų | 39 | 115.4 Ų | 115.4 | 27% | 0.273 | 60% | 0.595 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -91.7 | 136.2 | 175.8 | -62.9 | 0 | 0 | 0 | 0 | 111 | | |
| 102 | F | 42.8 | Very low | 48.6 | Very low | 154 Ų | 154 | 116.8 Ų | 116.8 | 68% | 0.675 | 60% | 0.6 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -98.4 | 132.2 | 171.3 | -61.1 | -89.8 | 0 | 0 | 0 | 109.4 | V100 | V100-F102 HydrophobicContact CG1-CZ 4.49Å |
| 103 | I | 51.2 | Low | 48.6 | Very low | 106 Ų | 106 | 116.6 Ų | 116.6 | 54% | 0.544 | 60% | 0.597 | S | S | . | * | P | Polyproline II helix | trans | -101 | 120.8 | 172.8 | -56.6 | 172.7 | 0 | 0 | 0 | 107 | | |
| 104 | E | 49.6 | Very low | 48.1 | Very low | 243 Ų | 243 | 113.3 Ų | 113.3 | 100% | 1.136 | 58% | 0.577 | S | S | * | * | | | trans | -78.7 | 0 | 175.2 | -165.7 | 176.1 | -168.1 | 0 | 0 | 112.1 | | |