| 1 | M | 25.8 | Very low | 28.6 | Very low | 201 Ų | 201 | 128.5 Ų | 128.5 | 99% | 0.99 | 67% | 0.667 | S | S | * | * | | | | 0 | 114.5 | 0 | -157.6 | 168.8 | -171.8 | 0 | 0 | 105.9 | F3 | M1-F3 HydrophobicContact CB-CD2 4.22Å; M1-F3 HydrophobicContact CB-CE2 3.69Å; M1-F3 HydrophobicContact CB-CZ 4.41Å; M1-F3 HydrophobicContact CE-CZ 4.2Å; M1-F3 HydrophobicContact CG-CD2 4.35Å; M1-F3 HydrophobicContact CG-CE2 3.66Å; M1-F3 HydrophobicContact CG-CZ 3.9Å; M1-F3 WeakPolarHBondContact O-CD2 3.32Å; M1-F3 PolarHBondContact O-N 3Å; M1-F3 HydrophobicContact SD-CE2 3.74Å; M1-F3 HydrophobicContact SD-CZ 3.55Å; M1-F3 VanDerWaalsContact SD-CZ 3.55Å |
| 2 | C | 25.8 | Very low | 28.8 | Very low | 109 Ų | 109 | 125.2 Ų | 125.2 | 74% | 0.736 | 64% | 0.64 | S | S | * | * | | | trans | -80.9 | 117 | -179.1 | -64.4 | 0 | 0 | 0 | 0 | 108.2 | | |
| 3 | F | 26 | Very low | 28.7 | Very low | 166 Ų | 166 | 128.4 Ų | 128.4 | 73% | 0.728 | 66% | 0.658 | S | S | * | * | | | trans | -102.7 | 134.3 | 178.3 | -78.5 | -83.6 | 0 | 0 | 0 | 109.7 | M1 G5 | M1-F3 HydrophobicContact CB-CD2 4.22Å; M1-F3 HydrophobicContact CB-CE2 3.69Å; M1-F3 HydrophobicContact CB-CZ 4.41Å; M1-F3 HydrophobicContact CE-CZ 4.2Å; M1-F3 HydrophobicContact CG-CD2 4.35Å; M1-F3 HydrophobicContact CG-CE2 3.66Å; M1-F3 HydrophobicContact CG-CZ 3.9Å; M1-F3 WeakPolarHBondContact O-CD2 3.32Å; M1-F3 PolarHBondContact O-N 3Å; M1-F3 HydrophobicContact SD-CE2 3.74Å; M1-F3 HydrophobicContact SD-CZ 3.55Å; M1-F3 VanDerWaalsContact SD-CZ 3.55Å; F3-G5 PolarHBondContact O-N 3.15Å |
| 4 | Y | 33.3 | Very low | 28.9 | Very low | 123 Ų | 123 | 128.1 Ų | 128.1 | 48% | 0.482 | 67% | 0.665 | S | S | . | * | | | trans | -67.3 | 110.1 | 167.3 | -120.9 | -94.8 | 0 | 0 | 0 | 107.7 | | |
| 5 | G | 27.4 | Very low | 29 | Very low | 45 Ų | 45 | 123.9 Ų | 123.9 | 46% | 0.464 | 67% | 0.665 | S | S | . | * | | | trans | -78.6 | 135 | 167.5 | 0 | 0 | 0 | 0 | 0 | 109.4 | F3 D7 | F3-G5 PolarHBondContact O-N 3.15Å; G5-D7 PolarHBondContact O-N 2.82Å |
| 6 | P | 31.9 | Very low | 28.7 | Very low | 136 Ų | 136 | 125.1 Ų | 125.1 | 88% | 0.883 | 69% | 0.685 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69 | 10.4 | -174.6 | 27.4 | -34.4 | 0 | 0 | 0 | 115.6 | | |
| 7 | D | 28.4 | Very low | 28.6 | Very low | 151 Ų | 151 | 122.4 Ų | 122.4 | 81% | 0.807 | 68% | 0.682 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -104.6 | 12.6 | -167.7 | -102.7 | -61.9 | 0 | 0 | 0 | 115.7 | G5 | G5-D7 PolarHBondContact O-N 2.82Š|
| 8 | I | 30.5 | Very low | 28.6 | Very low | 104 Ų | 104 | 123.5 Ų | 123.5 | 53% | 0.533 | 69% | 0.693 | S | S | . | * | | | trans | -125.8 | 104.6 | -175.7 | -53.3 | -179.5 | 0 | 0 | 0 | 111.4 | S10 Y112 | I8-S10 PolarHBondContact O-N 3.29Å; I8-S10 VanDerWaalsContact O-N 3.13Å; I8-Y112 HydrophobicContact CD1-CD2 4.35Å; I8-Y112 HydrophobicContact CD1-CE2 4.39Å |
| 9 | F | 26 | Very low | 28.5 | Very low | 189 Ų | 189 | 120.6 Ų | 120.6 | 83% | 0.829 | 69% | 0.694 | S | S | * | * | | | trans | -50.4 | 109.5 | 160.6 | -77.4 | -101.4 | 0 | 0 | 0 | 109.8 | | |
| 10 | S | 30.8 | Very low | 28.3 | Very low | 46 Ų | 46 | 120.8 Ų | 120.8 | 32% | 0.322 | 70% | 0.702 | S | S | . | * | | | trans | -155.4 | 109.1 | 165.6 | -77 | 0 | 0 | 0 | 0 | 110.1 | I8 | I8-S10 PolarHBondContact O-N 3.29Å; I8-S10 VanDerWaalsContact O-N 3.13Å |
| 11 | Y | 28.5 | Very low | 28.3 | Very low | 144 Ų | 144 | 120.9 Ų | 120.9 | 57% | 0.565 | 71% | 0.707 | S | S | * | * | | | trans | -66.1 | 128.1 | 175.5 | -71 | -108.8 | 0 | 0 | 0 | 109.9 | I57 | Y11-I57 HydrophobicContact CD1-CD1 3.93Å; Y11-I57 HydrophobicContact CD1-CG1 3.88Å; Y11-I57 HydrophobicContact CD1-CG2 4.16Å; Y11-I57 HydrophobicContact CE1-CD1 3.13Å; Y11-I57 HydrophobicContact CE1-CG1 3.41Å; Y11-I57 VanDerWaalsContact CE1-CG1 3.41Å; Y11-I57 HydrophobicContact CE1-CG2 4.44Å; Y11-I57 HydrophobicContact CE2-CD1 4.23Å; Y11-I57 VanDerWaalsContact OH-CD1 3.31Å; Y11-I57 WeakPolarHBondContact OH-CD1 3.36Å |
| 12 | Y | 31.4 | Very low | 28.4 | Very low | 88 Ų | 88 | 118 Ų | 118 | 35% | 0.345 | 70% | 0.701 | S | S | . | * | | | trans | -115.1 | 108.9 | 163.3 | -74 | -90.4 | 0 | 0 | 0 | 108.1 | | |
| 13 | L | 27.8 | Very low | 28.4 | Very low | 167 Ų | 167 | 124.8 Ų | 124.8 | 87% | 0.874 | 71% | 0.711 | S | S | * | * | | | trans | -110 | 98.4 | 161.9 | -84.6 | 164.9 | 0 | 0 | 0 | 106.6 | | |
| 14 | V | 31.2 | Very low | 28.4 | Very low | 124 Ų | 124 | 120.5 Ų | 120.5 | 75% | 0.752 | 71% | 0.713 | S | S | * | * | | | trans | -127.7 | 102.4 | 158.1 | -176.8 | 0 | 0 | 0 | 0 | 106.3 | | |
| 15 | G | 29.5 | Very low | 28.3 | Very low | 65 Ų | 65 | 120 Ų | 120 | 67% | 0.67 | 73% | 0.728 | S | S | * | * | | | trans | -64.9 | 136.7 | 177.6 | 0 | 0 | 0 | 0 | 0 | 111.1 | A17 | G15-A17 PolarHBondContact O-N 2.56Š|
| 16 | C | 24.6 | Very low | 28.2 | Very low | 144 Ų | 144 | 123 Ų | 123 | 97% | 0.973 | 74% | 0.742 | S | S | * | * | | | trans | -57.5 | 103.6 | 152.5 | -76.5 | 0 | 0 | 0 | 0 | 108.3 | | |
| 17 | A | 27 | Very low | 27.9 | Very low | 78 Ų | 78 | 128.1 Ų | 128.1 | 65% | 0.645 | 74% | 0.743 | S | S | * | * | | | trans | -144.6 | 113 | 165.7 | 0 | 0 | 0 | 0 | 0 | 110.5 | G15 | G15-A17 PolarHBondContact O-N 2.56Š|
| 18 | T | 28.6 | Very low | 27.9 | Very low | 143 Ų | 143 | 124.9 Ų | 124.9 | 88% | 0.877 | 75% | 0.745 | S | S | * | * | | | trans | 70.9 | 113.9 | 150.3 | 55.5 | 0 | 0 | 0 | 0 | 117.5 | | |
| 19 | G | 26.8 | Very low | 27.7 | Very low | 68 Ų | 68 | 127 Ų | 127 | 70% | 0.701 | 75% | 0.753 | S | S | * | * | | | trans | -74.9 | 168.9 | -178.9 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 20 | S | 25.2 | Very low | 28 | Very low | 124 Ų | 124 | 122.9 Ų | 122.9 | 87% | 0.867 | 75% | 0.745 | S | S | * | * | | | trans | 92.5 | 150.7 | 157.2 | -52.1 | 0 | 0 | 0 | 0 | 116.7 | | |
| 21 | P | 27.8 | Very low | 27.7 | Very low | 124 Ų | 124 | 130.6 Ų | 130.6 | 81% | 0.805 | 77% | 0.767 | S | S | * | * | | | cis | -133.2 | 161.4 | 0.1 | 26.2 | -3 | 0 | 0 | 0 | 116.1 | | |
| 22 | V | 28.2 | Very low | 27.7 | Very low | 141 Ų | 141 | 129.9 Ų | 129.9 | 86% | 0.855 | 78% | 0.782 | S | S | * | * | | | trans | -57.9 | 134.2 | 167.7 | 177.8 | 0 | 0 | 0 | 0 | 112.3 | | |
| 23 | R | 25.4 | Very low | 27.5 | Very low | 251 Ų | 251 | 130 Ų | 130 | 95% | 0.947 | 80% | 0.801 | S | S | * | * | | | trans | -163.2 | 106.6 | 134.1 | -138.9 | 173.6 | 178.3 | -176.8 | -1.6 | 112.3 | | |
| 24 | G | 25.2 | Very low | 27.4 | Very low | 75 Ų | 75 | 134.1 Ų | 134.1 | 77% | 0.773 | 81% | 0.805 | S | S | * | * | | | trans | 90.7 | 92.9 | 159.9 | 0 | 0 | 0 | 0 | 0 | 116.1 | | |
| 25 | S | 31.9 | Very low | 27.3 | Very low | 113 Ų | 113 | 137.1 Ų | 137.1 | 79% | 0.79 | 81% | 0.81 | S | S | * | * | | | trans | -173.4 | 122.2 | 138.7 | -175.2 | 0 | 0 | 0 | 0 | 109.2 | R27 | S25-R27 PolarHBondContact O-N 3.48Š|
| 26 | S | 25 | Very low | 27.2 | Very low | 109 Ų | 109 | 139 Ų | 139 | 76% | 0.762 | 82% | 0.82 | S | S | * | * | | | trans | -68.4 | 88.3 | 174.9 | 50.2 | 0 | 0 | 0 | 0 | 110.4 | | |
| 27 | R | 26.1 | Very low | 27.6 | Very low | 243 Ų | 243 | 137.9 Ų | 137.9 | 92% | 0.917 | 81% | 0.811 | S | S | * | * | S | Bend | trans | 173.2 | 115.5 | 156.2 | -96.9 | 153.5 | -169.5 | -138.1 | 4.5 | 110.8 | S25 | S25-R27 PolarHBondContact O-N 3.48Š|
| 28 | G | 28.2 | Very low | 27.8 | Very low | 82 Ų | 82 | 137.9 Ų | 137.9 | 85% | 0.845 | 81% | 0.806 | S | S | * | * | | | trans | 90.7 | 86.8 | 149 | 0 | 0 | 0 | 0 | 0 | 117.6 | | |
| 29 | E | 25.9 | Very low | 28.1 | Very low | 148 Ų | 148 | 143.3 Ų | 143.3 | 69% | 0.692 | 81% | 0.811 | S | S | * | * | | | trans | -65.5 | 172.9 | 149.8 | -105.4 | -173.3 | 119 | 0 | 0 | 110.8 | R31 | E29-R31 IonicContact OE1-CZ 3.93Å; E29-R31 IonicContact OE1-NE 3.15Å; E29-R31 PolarHBondContact OE1-NE 3.2Å; E29-R31 VanDerWaalsContact OE1-NE 3.15Å |
| 30 | P | 33.7 | Very low | 28.3 | Very low | 104 Ų | 104 | 148 Ų | 148 | 68% | 0.675 | 81% | 0.814 | S | S | * | * | | | cis | -140.9 | 160.9 | 7.4 | 22.3 | 3.9 | 0 | 0 | 0 | 117.2 | | |
| 31 | R | 24.5 | Very low | 28.7 | Very low | 208 Ų | 208 | 146.4 Ų | 146.4 | 79% | 0.785 | 80% | 0.803 | S | S | * | * | | | trans | 6.8 | 128.7 | 131.2 | -46.7 | -179.4 | -173.4 | -148.8 | -7.6 | 118.4 | E29 | E29-R31 IonicContact OE1-CZ 3.93Å; E29-R31 IonicContact OE1-NE 3.15Å; E29-R31 PolarHBondContact OE1-NE 3.2Å; E29-R31 VanDerWaalsContact OE1-NE 3.15Å |
| 32 | C | 28.1 | Very low | 29 | Very low | 129 Ų | 129 | 145 Ų | 145 | 87% | 0.872 | 80% | 0.802 | S | S | * | * | | | trans | -128.8 | 96.6 | 144.1 | -69.4 | 0 | 0 | 0 | 0 | 107 | | |
| 33 | A | 27 | Very low | 29.2 | Very low | 89 Ų | 89 | 145 Ų | 145 | 74% | 0.736 | 80% | 0.797 | S | S | * | * | | | | 56.5 | 98.3 | 80.2 | 0 | 0 | 0 | 0 | 0 | 111.6 | E35 | A33-E35 PolarHBondContact O-N 3.43Š|
| 34 | R | 26.2 | Very low | 29.6 | Very low | 254 Ų | 254 | 143.1 Ų | 143.1 | 96% | 0.958 | 79% | 0.79 | S | S | * | * | | | trans | -53.8 | 114.2 | 164.7 | -88 | 175.1 | 160.5 | -174.1 | -5.2 | 108.7 | | |
| 35 | E | 28.1 | Very low | 29.9 | Very low | 187 Ų | 187 | 150.7 Ų | 150.7 | 87% | 0.874 | 80% | 0.795 | S | S | * | * | | | trans | -132.6 | 128.5 | 149.4 | -97 | -176.1 | 127.1 | 0 | 0 | 108.3 | A33 P37 | A33-E35 PolarHBondContact O-N 3.43Å; E35-P37 WeakPolarHBondContact O-CD 3.36Å |
| 36 | A | 27.7 | Very low | 29.9 | Very low | 106 Ų | 106 | 148.9 Ų | 148.9 | 88% | 0.876 | 80% | 0.795 | S | S | * | * | | | trans | -96.5 | 120.3 | 174.7 | 0 | 0 | 0 | 0 | 0 | 108.4 | | |
| 37 | P | 33.4 | Very low | 30.2 | Very low | 119 Ų | 119 | 147.3 Ų | 147.3 | 77% | 0.773 | 80% | 0.796 | S | S | * | * | | | trans | -124.4 | 138.9 | 165.5 | 35.9 | -23.4 | 0 | 0 | 0 | 109.9 | E35 | E35-P37 WeakPolarHBondContact O-CD 3.36Š|
| 38 | S | 31.6 | Very low | 30.5 | Very low | 79 Ų | 79 | 144.6 Ų | 144.6 | 55% | 0.552 | 79% | 0.793 | S | S | * | * | | | cis | -155.7 | 169.9 | -14.3 | 64.3 | 0 | 0 | 0 | 0 | 103.8 | E40 | S38-E40 PolarHBondContact O-N 3.47Š|
| 39 | R | 34.2 | Very low | 30.6 | Very low | 257 Ų | 257 | 152.9 Ų | 152.9 | 97% | 0.97 | 80% | 0.799 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.8 | 9.5 | -175.6 | -117.4 | 172.9 | 166.5 | 171.4 | -5.5 | 115.8 | | |
| 40 | E | 31.4 | Very low | 30.7 | Very low | 166 Ų | 166 | 149 Ų | 149 | 78% | 0.776 | 80% | 0.8 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -104.9 | -1.9 | -159 | -140.9 | 175.3 | 112.2 | 0 | 0 | 115.8 | S38 | S38-E40 PolarHBondContact O-N 3.47Š|
| 41 | S | 33.8 | Very low | 30.3 | Very low | 91 Ų | 91 | 149.6 Ų | 149.6 | 64% | 0.636 | 81% | 0.813 | S | S | * | * | S | Bend | trans | -108.9 | 9.7 | -174.2 | -45.8 | 0 | 0 | 0 | 0 | 115.8 | R56 | S41-R56 PolarHBondContact O-NH2 3.41Š|
| 42 | A | 33.4 | Very low | 30.5 | Very low | 93 Ų | 93 | 150.4 Ų | 150.4 | 77% | 0.769 | 82% | 0.816 | S | S | * | * | S | Bend | trans | -114 | -0.6 | -178.7 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 43 | D | 31.9 | Very low | 30.5 | Very low | 143 Ų | 143 | 150.3 Ų | 150.3 | 77% | 0.765 | 82% | 0.816 | S | S | * | * | | | trans | -110.8 | 81.6 | -173.1 | -145.3 | -31 | 0 | 0 | 0 | 110.2 | | |
| 44 | R | 34.3 | Very low | 30.5 | Very low | 210 Ų | 210 | 150.3 Ų | 150.3 | 79% | 0.792 | 82% | 0.817 | S | S | * | * | S | Bend | trans | 173.4 | 116 | 152.7 | -97.6 | 161.5 | -175.5 | -174.4 | 3.4 | 111.9 | | |
| 45 | R | 32 | Very low | 30.6 | Very low | 234 Ų | 234 | 142.4 Ų | 142.4 | 88% | 0.883 | 81% | 0.806 | S | S | * | * | | | trans | 81.4 | 108.9 | 151.7 | -67.3 | -177.1 | -96.9 | -148.5 | -4.4 | 118.3 | | |
| 46 | G | 31.7 | Very low | 30.6 | Very low | 76 Ų | 76 | 142.9 Ų | 142.9 | 78% | 0.784 | 80% | 0.799 | S | S | * | * | | | trans | 134.9 | 77.8 | 163.6 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 47 | G | 31.7 | Very low | 30.7 | Very low | 76 Ų | 76 | 141.8 Ų | 141.8 | 78% | 0.784 | 78% | 0.778 | S | S | * | * | | | | 67 | 87.3 | 60.5 | 0 | 0 | 0 | 0 | 0 | 107.5 | R49 | G47-R49 PolarHBondContact O-N 3.06Š|
| 48 | E | 32.2 | Very low | 30.7 | Very low | 185 Ų | 185 | 140.7 Ų | 140.7 | 86% | 0.864 | 77% | 0.769 | S | S | * | * | S | Bend | trans | -46.2 | 113.1 | -180 | -61.8 | 163 | 110.1 | 0 | 0 | 112.4 | | |
| 49 | R | 29.1 | Very low | 30.8 | Very low | 256 Ų | 256 | 141.9 Ų | 141.9 | 97% | 0.966 | 77% | 0.768 | S | S | * | * | | | trans | 167.5 | 97.7 | 147.2 | -97.6 | 174.2 | -118.8 | -157.1 | -2.5 | 109.1 | G47 | G47-R49 PolarHBondContact O-N 3.06Š|
| 50 | G | 27.8 | Very low | 30.7 | Very low | 68 Ų | 68 | 134.9 Ų | 134.9 | 70% | 0.701 | 75% | 0.746 | S | S | * | * | | | trans | 138.4 | 75.8 | 171.2 | 0 | 0 | 0 | 0 | 0 | 112.6 | R52 | G50-R52 PolarHBondContact O-N 3.07Š|
| 51 | A | 26.3 | Very low | 30.8 | Very low | 115 Ų | 115 | 131.5 Ų | 131.5 | 95% | 0.95 | 74% | 0.739 | S | S | * | * | | | trans | -66 | 73.5 | 160.4 | 0 | 0 | 0 | 0 | 0 | 109.4 | | |
| 52 | R | 27.8 | Very low | 30.8 | Very low | 226 Ų | 226 | 132 Ų | 132 | 85% | 0.853 | 73% | 0.727 | S | S | * | * | | | trans | -112.5 | 113.5 | 157.7 | -79.2 | -174.2 | 174.4 | -175.2 | -1.2 | 104.5 | G50 A54 | G50-R52 PolarHBondContact O-N 3.07Å; R52-A54 VanDerWaalsContact C-N 3.25Å; R52-A54 PolarHBondContact O-N 3.05Å |
| 53 | S | 28.3 | Very low | 30.8 | Very low | 126 Ų | 126 | 136.1 Ų | 136.1 | 88% | 0.881 | 73% | 0.731 | S | S | * | * | | | trans | -49.1 | 91.2 | 174.7 | -53.9 | 0 | 0 | 0 | 0 | 109.6 | A55 | S53-A55 VanDerWaalsContact C-N 3.3Å; S53-A55 PolarHBondContact O-N 3.28Å |
| 54 | A | 27.2 | Very low | 31 | Very low | 90 Ų | 90 | 136.3 Ų | 136.3 | 74% | 0.744 | 73% | 0.725 | S | S | * | * | | | trans | -72.6 | 94.8 | 176.1 | 0 | 0 | 0 | 0 | 0 | 105.6 | R52 R56 | R52-A54 VanDerWaalsContact C-N 3.25Å; R52-A54 PolarHBondContact O-N 3.05Å; A54-R56 VanDerWaalsContact C-N 3.31Å; A54-R56 PolarHBondContact O-N 3.2Å |
| 55 | A | 29.6 | Very low | 30.9 | Very low | 88 Ų | 88 | 134.4 Ų | 134.4 | 73% | 0.727 | 73% | 0.731 | S | S | * | * | | | trans | -54.2 | 103.3 | 164.7 | 0 | 0 | 0 | 0 | 0 | 106.7 | S53 I57 | S53-A55 VanDerWaalsContact C-N 3.3Å; S53-A55 PolarHBondContact O-N 3.28Å; A55-I57 PolarHBondContact O-N 3.17Å; A55-I57 VanDerWaalsContact O-N 3.12Å |
| 56 | R | 27.5 | Very low | 30.9 | Very low | 196 Ų | 196 | 127.6 Ų | 127.6 | 74% | 0.74 | 72% | 0.718 | S | S | * | * | | | trans | -69.2 | 107.2 | 172.2 | -99.8 | -179.7 | 154.1 | -171.2 | -5.7 | 106.6 | S41 A54 V58 | S41-R56 PolarHBondContact O-NH2 3.41Å; A54-R56 VanDerWaalsContact C-N 3.31Å; A54-R56 PolarHBondContact O-N 3.2Å; R56-V58 PolarHBondContact O-N 2.75Å |
| 57 | I | 30.5 | Very low | 30.9 | Very low | 83 Ų | 83 | 126.5 Ų | 126.5 | 43% | 0.426 | 70% | 0.698 | S | S | . | * | | | trans | -75.1 | 105.4 | 170.8 | -54.3 | 163.9 | 0 | 0 | 0 | 106.3 | Y11 A55 I59 | Y11-I57 HydrophobicContact CD1-CD1 3.93Å; Y11-I57 HydrophobicContact CD1-CG1 3.88Å; Y11-I57 HydrophobicContact CD1-CG2 4.16Å; Y11-I57 HydrophobicContact CE1-CD1 3.13Å; Y11-I57 HydrophobicContact CE1-CG1 3.41Å; Y11-I57 VanDerWaalsContact CE1-CG1 3.41Å; Y11-I57 HydrophobicContact CE1-CG2 4.44Å; Y11-I57 HydrophobicContact CE2-CD1 4.23Å; Y11-I57 VanDerWaalsContact OH-CD1 3.31Å; Y11-I57 WeakPolarHBondContact OH-CD1 3.36Å; A55-I57 PolarHBondContact O-N 3.17Å; A55-I57 VanDerWaalsContact O-N 3.12Å; I57-I59 HydrophobicContact CG2-CG1 3.96Å; I57-I59 PolarHBondContact O-N 2.88Å |
| 58 | V | 32.1 | Very low | 31 | Very low | 96 Ų | 96 | 133.9 Ų | 133.9 | 58% | 0.582 | 70% | 0.703 | S | S | * | * | | | trans | -86.3 | 102.6 | 170.6 | -177 | 0 | 0 | 0 | 0 | 106.9 | R56 Q60 | R56-V58 PolarHBondContact O-N 2.75Å; V58-Q60 HydrophobicContact CG1-CG 3.97Å; V58-Q60 PolarHBondContact O-N 3.09Å |
| 59 | I | 35 | Very low | 31.1 | Very low | 105 Ų | 105 | 128.6 Ų | 128.6 | 54% | 0.538 | 69% | 0.69 | S | S | . | * | | | trans | -81.7 | 102 | 172 | -55.4 | 175.8 | 0 | 0 | 0 | 107 | I57 | I57-I59 HydrophobicContact CG2-CG1 3.96Å; I57-I59 PolarHBondContact O-N 2.88Å |
| 60 | Q | 30.7 | Very low | 31.4 | Very low | 109 Ų | 109 | 121.3 Ų | 121.3 | 51% | 0.509 | 67% | 0.671 | S | S | . | * | | | trans | -88.5 | 121.2 | 168.7 | -68.9 | -169.2 | -24.6 | 0 | 0 | 109 | V58 Y62 | V58-Q60 HydrophobicContact CG1-CG 3.97Å; V58-Q60 PolarHBondContact O-N 3.09Å; Q60-Y62 HydrophobicContact CB-CE2 4.18Å; Q60-Y62 WeakPolarHBondContact O-CD2 3.3Å; Q60-Y62 PolarHBondContact O-N 2.94Å; Q60-Y62 VanDerWaalsContact O-N 3.09Å |
| 61 | P | 33.9 | Very low | 31.8 | Very low | 96 Ų | 96 | 122.6 Ų | 122.6 | 62% | 0.623 | 66% | 0.655 | S | S | * | * | | | trans | -68.9 | 108.2 | 172.8 | 27.4 | -31.5 | 0 | 0 | 0 | 108.9 | | |
| 62 | Y | 35 | Very low | 32 | Very low | 101 Ų | 101 | 119.7 Ų | 119.7 | 40% | 0.396 | 63% | 0.631 | S | S | . | * | P | Polyproline II helix | trans | -81.7 | 117.5 | 167.9 | -73.7 | -86.9 | 0 | 0 | 0 | 109 | Q60 F64 | Q60-Y62 HydrophobicContact CB-CE2 4.18Å; Q60-Y62 WeakPolarHBondContact O-CD2 3.3Å; Q60-Y62 PolarHBondContact O-N 2.94Å; Q60-Y62 VanDerWaalsContact O-N 3.09Å; Y62-F64 HydrophobicContact CD1-CZ 4.45Å; Y62-F64 HydrophobicContact CG-CE2 4.44Å; Y62-F64 HydrophobicContact CG-CZ 4.2Å |
| 63 | Q | 31.5 | Very low | 32.2 | Very low | 180 Ų | 180 | 110.9 Ų | 110.9 | 84% | 0.841 | 61% | 0.611 | S | S | * | * | P | Polyproline II helix | trans | -89.7 | 116.3 | 164.2 | -72.3 | -174.1 | -0.3 | 0 | 0 | 108.3 | | |
| 64 | F | 36.8 | Very low | 32.5 | Very low | 146 Ų | 146 | 108.3 Ų | 108.3 | 64% | 0.64 | 59% | 0.593 | S | S | * | * | P | Polyproline II helix | trans | -97.2 | 126.9 | 170.2 | -60.5 | -82.5 | 0 | 0 | 0 | 109.1 | Y62 C66 | Y62-F64 HydrophobicContact CD1-CZ 4.45Å; Y62-F64 HydrophobicContact CG-CE2 4.44Å; Y62-F64 HydrophobicContact CG-CZ 4.2Å; F64-C66 VanDerWaalsContact C-N 3.34Å; F64-C66 PolarHBondContact O-N 3.06Å |
| 65 | N | 33.2 | Very low | 32.9 | Very low | 170 Ų | 170 | 108.8 Ų | 108.8 | 91% | 0.909 | 58% | 0.579 | S | S | * | * | | | trans | -75.5 | 88.8 | 166.5 | -76.8 | -33.5 | 0 | 0 | 0 | 108.2 | S67 | N65-S67 PolarHBondContact O-N 3.35Š|
| 66 | C | 32 | Very low | 33 | Very low | 92 Ų | 92 | 107.2 Ų | 107.2 | 62% | 0.622 | 57% | 0.566 | S | S | * | * | | | trans | -71 | 127.7 | 169.6 | -63.6 | 0 | 0 | 0 | 0 | 108.9 | F64 | F64-C66 VanDerWaalsContact C-N 3.34Å; F64-C66 PolarHBondContact O-N 3.06Å |
| 67 | S | 31.1 | Very low | 33.3 | Very low | 53 Ų | 53 | 100.6 Ų | 100.6 | 37% | 0.371 | 55% | 0.554 | S | S | . | * | | | trans | -65.2 | 151.3 | 167.3 | 83.2 | 0 | 0 | 0 | 0 | 109.1 | N65 A69 D70 Y71 | N65-S67 PolarHBondContact O-N 3.35Å; S67-A69 PolarHBondContact O-N 2.74Å; S67-A69 VanDerWaalsContact O-N 3.07Å; S67-A69 PolarHBondContact OG-N 3.44Å; S67-D70 VanDerWaalsContact CB-OD2 3.32Å; S67-D70 WeakPolarHBondContact CB-OD2 3.4Å; S67-D70 PolarHBondContact N-OD2 2.81Å; S67-D70 PolarHBondContact O-N 2.95Å; S67-D70 VanDerWaalsContact OG-CG 3.24Å; S67-D70 PolarHBondContact OG-N 3.06Å; S67-D70 PolarHBondContact OG-OD2 3.03Å; S67-Y71 PolarHBondContact O-N 2.92Å; S67-Y71 VanDerWaalsContact O-N 3.15Å |
| 68 | R | 33.9 | Very low | 33.5 | Very low | 231 Ų | 231 | 99.3 Ų | 99.3 | 87% | 0.872 | 56% | 0.56 | S | S | * | * | H | α-helix | trans | -56.7 | -26.2 | 176.3 | -163.6 | 176.2 | 179.8 | 174.4 | -0.2 | 111.8 | A72 | R68-A72 WeakPolarHBondContact O-CB 3.33Å; R68-A72 PolarHBondContact O-N 3.42Å |
| 69 | A | 33 | Very low | 33.5 | Very low | 73 Ų | 73 | 98.9 Ų | 98.9 | 60% | 0.603 | 56% | 0.562 | S | S | * | * | H | α-helix | trans | -73 | -40.8 | 176.6 | 0 | 0 | 0 | 0 | 0 | 112.6 | S67 Y71 A72 G73 | S67-A69 PolarHBondContact O-N 2.74Å; S67-A69 VanDerWaalsContact O-N 3.07Å; S67-A69 PolarHBondContact OG-N 3.44Å; A69-Y71 VanDerWaalsContact C-N 3.34Å; A69-A72 PolarHBondContact O-N 3.05Å; A69-G73 PolarHBondContact O-N 3.43Å |
| 70 | D | 37.3 | Very low | 33.6 | Very low | 104 Ų | 104 | 102.2 Ų | 102.2 | 56% | 0.556 | 57% | 0.572 | S | S | * | * | H | α-helix | trans | -69 | -35.7 | 177.4 | -60.2 | -52.2 | 0 | 0 | 0 | 111.6 | S67 G73 S74 | S67-D70 VanDerWaalsContact CB-OD2 3.32Å; S67-D70 WeakPolarHBondContact CB-OD2 3.4Å; S67-D70 PolarHBondContact N-OD2 2.81Å; S67-D70 PolarHBondContact O-N 2.95Å; S67-D70 VanDerWaalsContact OG-CG 3.24Å; S67-D70 PolarHBondContact OG-N 3.06Å; S67-D70 PolarHBondContact OG-OD2 3.03Å; D70-G73 PolarHBondContact O-N 2.87Å; D70-S74 WeakPolarHBondContact O-CB 3.47Å; D70-S74 PolarHBondContact O-N 3.22Å; D70-S74 PolarHBondContact O-OG 2.95Å |
| 71 | Y | 34.5 | Very low | 33.7 | Very low | 95 Ų | 95 | 103.5 Ų | 103.5 | 37% | 0.373 | 58% | 0.583 | S | S | . | * | H | α-helix | trans | -66.3 | -42.3 | 171.4 | -176 | -111.7 | 0 | 0 | 0 | 112.5 | S67 A69 S74 Q75 C113 | S67-Y71 PolarHBondContact O-N 2.92Å; S67-Y71 VanDerWaalsContact O-N 3.15Å; A69-Y71 VanDerWaalsContact C-N 3.34Å; Y71-S74 WeakPolarHBondContact CA-OG 3.44Å; Y71-S74 PolarHBondContact O-OG 3.39Å; Y71-Q75 HydrophobicContact CE1-CG 4.31Å; Y71-Q75 HydrophobicContact CE2-CG 4.42Å; Y71-Q75 WeakPolarHBondContact O-CB 3.49Å; Y71-Q75 WeakPolarHBondContact O-CG 3.42Å; Y71-Q75 PolarHBondContact O-N 3.25Å; Y71-Q75 PolarHBondContact OH-NE2 3.49Å; Y71-Q75 VanDerWaalsContact OH-NE2 3.1Å; Y71-C113 HydrophobicContact CE2-CB 3.98Å; Y71-C113 WeakPolarHBondContact CE2-SG 3.31Å |
| 72 | A | 30.8 | Very low | 33.7 | Very low | 54 Ų | 54 | 108.6 Ų | 108.6 | 45% | 0.446 | 60% | 0.595 | S | S | . | * | H | α-helix | trans | -67 | -36.8 | 175.4 | 0 | 0 | 0 | 0 | 0 | 112.3 | R68 A69 Q75 A76 | R68-A72 WeakPolarHBondContact O-CB 3.33Å; R68-A72 PolarHBondContact O-N 3.42Å; A69-A72 PolarHBondContact O-N 3.05Å; A72-Q75 PolarHBondContact O-N 3.13Å; A72-A76 VanDerWaalsContact O-CB 3.3Å; A72-A76 WeakPolarHBondContact O-CB 3.41Å; A72-A76 PolarHBondContact O-N 3.5Å |
| 73 | G | 33.1 | Very low | 33.4 | Very low | 41 Ų | 41 | 107.5 Ų | 107.5 | 42% | 0.423 | 61% | 0.607 | S | S | . | * | H | α-helix | trans | -66.1 | -41.6 | 176.9 | 0 | 0 | 0 | 0 | 0 | 112.5 | A69 D70 A76 A77 | A69-G73 PolarHBondContact O-N 3.43Å; D70-G73 PolarHBondContact O-N 2.87Å; G73-A76 PolarHBondContact O-N 3.07Å; G73-A77 WeakPolarHBondContact O-CB 3.42Å; G73-A77 PolarHBondContact O-N 3.15Å |
| 74 | S | 34.6 | Very low | 33.2 | Very low | 72 Ų | 72 | 104.2 Ų | 104.2 | 50% | 0.503 | 61% | 0.61 | S | S | . | * | H | α-helix | trans | -69.2 | -34.6 | 175 | 48.6 | 0 | 0 | 0 | 0 | 113 | D70 Y71 G78 | D70-S74 WeakPolarHBondContact O-CB 3.47Å; D70-S74 PolarHBondContact O-N 3.22Å; D70-S74 PolarHBondContact O-OG 2.95Å; Y71-S74 WeakPolarHBondContact CA-OG 3.44Å; Y71-S74 PolarHBondContact O-OG 3.39Å; S74-G78 PolarHBondContact O-N 2.73Å |
| 75 | Q | 35.5 | Very low | 32.9 | Very low | 100 Ų | 100 | 101.7 Ų | 101.7 | 47% | 0.467 | 61% | 0.611 | S | S | . | * | H | α-helix | trans | -66.8 | -40.5 | 169.7 | -80.2 | -112.1 | 24.4 | 0 | 0 | 112.9 | Y71 A72 G78 S79 | Y71-Q75 HydrophobicContact CE1-CG 4.31Å; Y71-Q75 HydrophobicContact CE2-CG 4.42Å; Y71-Q75 WeakPolarHBondContact O-CB 3.49Å; Y71-Q75 WeakPolarHBondContact O-CG 3.42Å; Y71-Q75 PolarHBondContact O-N 3.25Å; Y71-Q75 PolarHBondContact OH-NE2 3.49Å; Y71-Q75 VanDerWaalsContact OH-NE2 3.1Å; A72-Q75 PolarHBondContact O-N 3.13Å; Q75-G78 PolarHBondContact O-N 3.45Å; Q75-S79 WeakPolarHBondContact O-CB 3.37Å; Q75-S79 PolarHBondContact O-N 2.95Å; Q75-S79 PolarHBondContact O-OG 3.1Å |
| 76 | A | 31.5 | Very low | 32.8 | Very low | 55 Ų | 55 | 99.9 Ų | 99.9 | 46% | 0.455 | 61% | 0.612 | S | S | . | * | H | α-helix | trans | -69.2 | -35.8 | 178.1 | 0 | 0 | 0 | 0 | 0 | 112.2 | A72 G73 | A72-A76 VanDerWaalsContact O-CB 3.3Å; A72-A76 WeakPolarHBondContact O-CB 3.41Å; A72-A76 PolarHBondContact O-N 3.5Å; G73-A76 PolarHBondContact O-N 3.07Å |
| 77 | A | 33.7 | Very low | 32.7 | Very low | 57 Ų | 57 | 98.7 Ų | 98.7 | 47% | 0.471 | 61% | 0.609 | S | S | . | * | H | α-helix | trans | -70.9 | -38.5 | 173 | 0 | 0 | 0 | 0 | 0 | 112.2 | G73 S79 N81 | G73-A77 WeakPolarHBondContact O-CB 3.42Å; G73-A77 PolarHBondContact O-N 3.15Å; A77-S79 VanDerWaalsContact C-N 3.32Å; A77-S79 PolarHBondContact O-N 3.09Å; A77-N81 PolarHBondContact O-ND2 3.39Å |
| 78 | G | 33.9 | Very low | 32.7 | Very low | 55 Ų | 55 | 102.2 Ų | 102.2 | 57% | 0.567 | 63% | 0.63 | S | S | * | * | H | α-helix | trans | -71.8 | -20.8 | 177.2 | 0 | 0 | 0 | 0 | 0 | 114.8 | S74 Q75 | S74-G78 PolarHBondContact O-N 2.73Å; Q75-G78 PolarHBondContact O-N 3.45Å |
| 79 | S | 32.6 | Very low | 32.6 | Very low | 87 Ų | 87 | 96 Ų | 96 | 61% | 0.608 | 62% | 0.622 | S | S | * | * | H | α-helix | trans | -94.7 | -12.9 | -176.7 | -56.3 | 0 | 0 | 0 | 0 | 114.2 | Q75 A77 | Q75-S79 WeakPolarHBondContact O-CB 3.37Å; Q75-S79 PolarHBondContact O-N 2.95Å; Q75-S79 PolarHBondContact O-OG 3.1Å; A77-S79 VanDerWaalsContact C-N 3.32Å; A77-S79 PolarHBondContact O-N 3.09Å |
| 80 | K | 36.8 | Very low | 32.5 | Very low | 175 Ų | 175 | 101.1 Ų | 101.1 | 76% | 0.761 | 63% | 0.633 | S | S | * | * | H | α-helix | trans | -97.4 | -8.4 | 176.5 | -70.6 | -174.5 | 179 | -177.8 | 0 | 114.3 | | |
| 81 | N | 33.1 | Very low | 32.4 | Very low | 137 Ų | 137 | 101.7 Ų | 101.7 | 73% | 0.733 | 64% | 0.64 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99.8 | 19.2 | -176.5 | -67.3 | -9.5 | 0 | 0 | 0 | 113.9 | A77 | A77-N81 PolarHBondContact O-ND2 3.39Š|
| 82 | K | 32.7 | Very low | 32.3 | Very low | 202 Ų | 202 | 106 Ų | 106 | 88% | 0.878 | 66% | 0.662 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -96.4 | -1.1 | 178 | -130.1 | -175.6 | -178 | -175 | 0 | 114.7 | | |
| 83 | A | 28.7 | Very low | 32.5 | Very low | 78 Ų | 78 | 109.9 Ų | 109.9 | 65% | 0.645 | 67% | 0.671 | S | S | * | * | S | Bend | trans | -104.6 | 128.9 | 172.8 | 0 | 0 | 0 | 0 | 0 | 108.4 | S85 | A83-S85 PolarHBondContact O-N 3.37Å; A83-S85 VanDerWaalsContact O-N 3.13Å |
| 84 | A | 27.5 | Very low | 32.6 | Very low | 111 Ų | 111 | 112.1 Ų | 112.1 | 92% | 0.917 | 68% | 0.678 | S | S | * | * | | | trans | -9.3 | 105.8 | 163.9 | 0 | 0 | 0 | 0 | 0 | 114.6 | | |
| 85 | S | 31.8 | Very low | 32.6 | Very low | 94 Ų | 94 | 114 Ų | 114 | 66% | 0.657 | 69% | 0.688 | S | S | * | * | | | trans | -156.9 | 98.4 | 156.5 | -172.4 | 0 | 0 | 0 | 0 | 109.6 | A83 A87 | A83-S85 PolarHBondContact O-N 3.37Å; A83-S85 VanDerWaalsContact O-N 3.13Å; S85-A87 PolarHBondContact O-N 3.09Å |
| 86 | S | 29.8 | Very low | 32.6 | Very low | 132 Ų | 132 | 117.2 Ų | 117.2 | 92% | 0.923 | 70% | 0.703 | S | S | * | * | | | trans | -57.6 | 80.3 | 153 | 47.3 | 0 | 0 | 0 | 0 | 109.8 | | |
| 87 | A | 29.6 | Very low | 32.8 | Very low | 67 Ų | 67 | 120.8 Ų | 120.8 | 55% | 0.554 | 71% | 0.71 | S | S | * | * | S | Bend | trans | -152.9 | 133.3 | 163 | 0 | 0 | 0 | 0 | 0 | 107.5 | S85 | S85-A87 PolarHBondContact O-N 3.09Š|
| 88 | P | 31.8 | Very low | 32.8 | Very low | 126 Ų | 126 | 127.8 Ų | 127.8 | 82% | 0.818 | 73% | 0.733 | S | S | * | * | | | trans | -69.1 | 140.9 | -150.8 | 27 | -33.8 | 0 | 0 | 0 | 111.8 | E90 | P88-E90 PolarHBondContact O-N 3.46Š|
| 89 | S | 32.5 | Very low | 32.7 | Very low | 101 Ų | 101 | 128.6 Ų | 128.6 | 71% | 0.706 | 74% | 0.741 | S | S | * | * | | | trans | -37 | 127.6 | 159.8 | -50.6 | 0 | 0 | 0 | 0 | 109.5 | V91 | S89-V91 PolarHBondContact O-N 3.05Š|
| 90 | E | 30 | Very low | 32.7 | Very low | 180 Ų | 180 | 128.4 Ų | 128.4 | 84% | 0.841 | 73% | 0.733 | S | S | * | * | | | trans | -60.3 | 94.6 | 157.4 | -82.3 | -175.5 | 111.9 | 0 | 0 | 105.9 | P88 F92 | P88-E90 PolarHBondContact O-N 3.46Å; E90-F92 PolarHBondContact O-N 3.13Å |
| 91 | V | 34.7 | Very low | 32.4 | Very low | 116 Ų | 116 | 126.7 Ų | 126.7 | 70% | 0.703 | 74% | 0.738 | S | S | * | * | | | trans | -63.5 | 98.7 | 162.1 | 177 | 0 | 0 | 0 | 0 | 103.5 | S89 E93 | S89-V91 PolarHBondContact O-N 3.05Å; V91-E93 PolarHBondContact O-N 3.2Å |
| 92 | F | 34.1 | Very low | 32.4 | Very low | 187 Ų | 187 | 129.3 Ų | 129.3 | 82% | 0.82 | 74% | 0.742 | S | S | * | * | | | trans | -67.9 | 89.5 | 162 | -123.3 | -90.1 | 0 | 0 | 0 | 105.7 | E90 | E90-F92 PolarHBondContact O-N 3.13Š|
| 93 | E | 34.9 | Very low | 32.3 | Very low | 135 Ų | 135 | 125.6 Ų | 125.6 | 63% | 0.631 | 73% | 0.726 | S | S | * | * | P | Polyproline II helix | trans | -63.4 | 122.3 | 166.6 | -130.7 | 177.5 | 114.3 | 0 | 0 | 106 | V91 | V91-E93 PolarHBondContact O-N 3.2Š|
| 94 | P | 33.9 | Very low | 32.6 | Very low | 88 Ų | 88 | 130.4 Ų | 130.4 | 57% | 0.571 | 74% | 0.736 | S | S | * | * | P | Polyproline II helix | trans | -57.3 | 138.8 | 171.4 | 25 | -31.5 | 0 | 0 | 0 | 107.4 | Q96 | P94-Q96 PolarHBondContact O-N 3.44Å; P94-Q96 VanDerWaalsContact O-N 3.09Å |
| 95 | P | 35.7 | Very low | 32.9 | Very low | 110 Ų | 110 | 132.5 Ų | 132.5 | 71% | 0.714 | 73% | 0.726 | S | S | * | * | P | Polyproline II helix | trans | -51 | 126.5 | 176.3 | 20.9 | -31.5 | 0 | 0 | 0 | 108.2 | Q97 | P95-Q97 VanDerWaalsContact C-N 3.27Å; P95-Q97 PolarHBondContact O-N 2.94Å |
| 96 | Q | 35.6 | Very low | 33 | Very low | 168 Ų | 168 | 133.7 Ų | 133.7 | 79% | 0.785 | 73% | 0.729 | S | S | * | * | | | trans | -57.8 | 96.3 | 173.2 | -77.2 | -169.6 | -4.6 | 0 | 0 | 107.7 | P94 E98 | P94-Q96 PolarHBondContact O-N 3.44Å; P94-Q96 VanDerWaalsContact O-N 3.09Å; Q96-E98 PolarHBondContact O-N 3.31Å |
| 97 | Q | 34.5 | Very low | 33.3 | Very low | 131 Ų | 131 | 135 Ų | 135 | 61% | 0.612 | 72% | 0.719 | S | S | * | * | | | trans | -73.4 | 107.9 | 171.1 | -102.4 | -177 | -29 | 0 | 0 | 107.1 | P95 G99 L100 | P95-Q97 VanDerWaalsContact C-N 3.27Å; P95-Q97 PolarHBondContact O-N 2.94Å; Q97-G99 PolarHBondContact O-N 2.8Å; Q97-L100 HydrophobicContact CB-CD1 3.78Å; Q97-L100 PolarHBondContact O-N 3.22Å |
| 98 | E | 33.7 | Very low | 33.4 | Very low | 203 Ų | 203 | 137 Ų | 137 | 95% | 0.949 | 72% | 0.724 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -49.9 | 121 | 165.2 | -73.6 | -174.1 | 106.3 | 0 | 0 | 108.8 | Q96 | Q96-E98 PolarHBondContact O-N 3.31Š|
| 99 | G | 33.2 | Very low | 33.6 | Very low | 72 Ų | 72 | 134.3 Ų | 134.3 | 74% | 0.742 | 71% | 0.705 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 113.2 | -6.5 | 176.5 | 0 | 0 | 0 | 0 | 0 | 116.8 | Q97 T101 | Q97-G99 PolarHBondContact O-N 2.8Å; G99-T101 PolarHBondContact O-N 2.94Å |
| 100 | L | 32.1 | Very low | 33.5 | Very low | 83 Ų | 83 | 138.1 Ų | 138.1 | 44% | 0.435 | 70% | 0.704 | S | S | . | * | | | trans | -92.8 | 91.8 | 174 | -83.6 | 158.6 | 0 | 0 | 0 | 110.9 | Q97 K102 F103 | Q97-L100 HydrophobicContact CB-CD1 3.78Å; Q97-L100 PolarHBondContact O-N 3.22Å; L100-K102 PolarHBondContact O-N 2.85Å; L100-F103 HydrophobicContact CB-CD2 3.85Å; L100-F103 HydrophobicContact CB-CE1 4.12Å; L100-F103 HydrophobicContact CB-CE2 3.14Å; L100-F103 HydrophobicContact CB-CZ 3.32Å; L100-F103 HydrophobicContact CD1-CE1 3.69Å; L100-F103 HydrophobicContact CD1-CE2 4.04Å; L100-F103 HydrophobicContact CD1-CZ 3.23Å; L100-F103 HydrophobicContact CG-CE1 4.4Å; L100-F103 HydrophobicContact CG-CE2 4.18Å; L100-F103 HydrophobicContact CG-CZ 3.85Å; L100-F103 WeakPolarHBondContact O-CD2 3.47Å |
| 101 | T | 30.8 | Very low | 33.5 | Very low | 139 Ų | 139 | 137.9 Ų | 137.9 | 85% | 0.853 | 70% | 0.7 | S | S | * | * | | | trans | -78.3 | 5.1 | -175.2 | 41.6 | 0 | 0 | 0 | 0 | 115.4 | G99 | G99-T101 PolarHBondContact O-N 2.94Š|
| 102 | K | 32 | Very low | 33.3 | Very low | 192 Ų | 192 | 139.7 Ų | 139.7 | 84% | 0.835 | 70% | 0.696 | S | S | * | * | | | trans | -151.3 | 84.9 | 175.2 | -65.6 | -173 | -177.9 | 177.9 | 0 | 110.7 | L100 E104 | L100-K102 PolarHBondContact O-N 2.85Å; K102-E104 PolarHBondContact O-N 3.12Å |
| 103 | F | 32.1 | Very low | 32.9 | Very low | 124 Ų | 124 | 134 Ų | 134 | 54% | 0.544 | 68% | 0.679 | S | S | . | * | | | trans | -88.1 | 100.8 | 165.5 | -75.5 | -79.5 | 0 | 0 | 0 | 109.2 | L100 Q105 | L100-F103 HydrophobicContact CB-CD2 3.85Å; L100-F103 HydrophobicContact CB-CE1 4.12Å; L100-F103 HydrophobicContact CB-CE2 3.14Å; L100-F103 HydrophobicContact CB-CZ 3.32Å; L100-F103 HydrophobicContact CD1-CE1 3.69Å; L100-F103 HydrophobicContact CD1-CE2 4.04Å; L100-F103 HydrophobicContact CD1-CZ 3.23Å; L100-F103 HydrophobicContact CG-CE1 4.4Å; L100-F103 HydrophobicContact CG-CE2 4.18Å; L100-F103 HydrophobicContact CG-CZ 3.85Å; L100-F103 WeakPolarHBondContact O-CD2 3.47Å; F103-Q105 PolarHBondContact O-N 3.24Å |
| 104 | E | 34.4 | Very low | 32.7 | Very low | 179 Ų | 179 | 136.3 Ų | 136.3 | 84% | 0.836 | 69% | 0.689 | S | S | * | * | | | trans | -70.8 | 119.3 | 157 | -112.8 | -178.2 | 150.4 | 0 | 0 | 107.6 | K102 V106 | K102-E104 PolarHBondContact O-N 3.12Å; E104-V106 PolarHBondContact O-N 2.7Å; E104-V106 VanDerWaalsContact O-N 3.09Å |
| 105 | Q | 32.7 | Very low | 32.5 | Very low | 155 Ų | 155 | 147.5 Ų | 147.5 | 72% | 0.724 | 72% | 0.72 | S | S | * | * | | | trans | -60.4 | 107.3 | -173.4 | -162.2 | 179.5 | 42.7 | 0 | 0 | 110.4 | F103 K107 | F103-Q105 PolarHBondContact O-N 3.24Å; Q105-K107 PolarHBondContact O-N 2.78Å; Q105-K107 VanDerWaalsContact OE1-CE 3.3Å |
| 106 | V | 35.3 | Very low | 32.4 | Very low | 119 Ų | 119 | 149.4 Ų | 149.4 | 72% | 0.721 | 72% | 0.72 | S | S | * | * | | | trans | -74.1 | 100.2 | 173.1 | -179.7 | 0 | 0 | 0 | 0 | 108.4 | E104 T108 | E104-V106 PolarHBondContact O-N 2.7Å; E104-V106 VanDerWaalsContact O-N 3.09Å; V106-T108 PolarHBondContact O-N 3.2Å |
| 107 | K | 34.9 | Very low | 32.2 | Very low | 161 Ų | 161 | 148.4 Ų | 148.4 | 70% | 0.7 | 72% | 0.717 | S | S | * | * | | | trans | -81.3 | 104.6 | 171.5 | -72.2 | -179.1 | 178.5 | 176.2 | 0 | 109.1 | Q105 | Q105-K107 PolarHBondContact O-N 2.78Å; Q105-K107 VanDerWaalsContact OE1-CE 3.3Å |
| 108 | T | 33.2 | Very low | 32.1 | Very low | 107 Ų | 107 | 149.3 Ų | 149.3 | 66% | 0.656 | 72% | 0.722 | S | S | * | * | | | trans | 63.4 | 105.6 | 155.1 | -41.9 | 0 | 0 | 0 | 0 | 116.8 | V106 R110 | V106-T108 PolarHBondContact O-N 3.2Å; T108-R110 HydrophobicContact CG2-CG 4.27Å |
| 109 | V | 35.5 | Very low | 32 | Very low | 70 Ų | 70 | 146.2 Ų | 146.2 | 42% | 0.424 | 71% | 0.709 | S | S | . | * | | | trans | -86.2 | 127.7 | 165.1 | -178.3 | 0 | 0 | 0 | 0 | 109.1 | F111 | V109-F111 HydrophobicContact CG1-CD2 4.42Å; V109-F111 HydrophobicContact CG1-CE1 4.41Å; V109-F111 HydrophobicContact CG1-CE2 3.86Å; V109-F111 HydrophobicContact CG1-CZ 3.85Å |
| 110 | R | 30 | Very low | 31.9 | Very low | 181 Ų | 181 | 150.8 Ų | 150.8 | 68% | 0.683 | 71% | 0.707 | S | S | * | * | | | trans | -111.5 | 127.7 | 173.1 | -70.8 | -175.5 | 175.5 | 179.6 | -0.6 | 110 | T108 Y112 | T108-R110 HydrophobicContact CG2-CG 4.27Å; R110-Y112 HydrophobicContact CB-CE2 3.98Å |
| 111 | F | 30.9 | Very low | 31.9 | Very low | 175 Ų | 175 | 155.3 Ų | 155.3 | 77% | 0.768 | 73% | 0.725 | S | S | * | * | | | trans | -95.9 | 133.8 | 173.7 | -62.3 | -87.6 | 0 | 0 | 0 | 109.8 | V109 | V109-F111 HydrophobicContact CG1-CD2 4.42Å; V109-F111 HydrophobicContact CG1-CE1 4.41Å; V109-F111 HydrophobicContact CG1-CE2 3.86Å; V109-F111 HydrophobicContact CG1-CZ 3.85Å |
| 112 | Y | 29.8 | Very low | 32 | Very low | 154 Ų | 154 | 156.5 Ų | 156.5 | 60% | 0.604 | 72% | 0.716 | S | S | * | * | | | trans | -117.6 | 126.1 | 171.7 | -64.8 | -87.6 | 0 | 0 | 0 | 109.1 | I8 R110 | I8-Y112 HydrophobicContact CD1-CD2 4.35Å; I8-Y112 HydrophobicContact CD1-CE2 4.39Å; R110-Y112 HydrophobicContact CB-CE2 3.98Å |
| 113 | C | 26.5 | Very low | 32 | Very low | 69 Ų | 69 | 153.8 Ų | 153.8 | 47% | 0.466 | 71% | 0.707 | S | S | . | * | | | trans | -105.9 | 122.5 | 166.1 | -86.3 | 0 | 0 | 0 | 0 | 109.3 | Y71 | Y71-C113 HydrophobicContact CE2-CB 3.98Å; Y71-C113 WeakPolarHBondContact CE2-SG 3.31Å |
| 114 | H | 28.8 | Very low | 32 | Very low | 182 Ų | 182 | 156.3 Ų | 156.3 | 84% | 0.843 | 72% | 0.72 | S | S | * | * | | | trans | -83.1 | 142.2 | 165.4 | -85.3 | -90.9 | 0 | 0 | 0 | 109.8 | | |
| 115 | R | 31.4 | Very low | 31.7 | Very low | 323 Ų | 323 | 154.2 Ų | 154.2 | 100% | 1.219 | 71% | 0.71 | S | S | * | * | | | trans | -62 | 0 | 174.2 | -79.1 | -175.2 | 172.4 | 175.3 | -2.5 | 111.6 | | |