| 1 | M | 58.9 | Low | 52.9 | Low | 232 Ų | 232 | 130 Ų | 130 | 100% | 1.143 | 81% | 0.809 | S | S | * | * | | | | 0 | 99 | 0 | -73.1 | 173.3 | 177.6 | 0 | 0 | 105.6 | | |
| 2 | E | 56.5 | Low | 53.2 | Low | 186 Ų | 186 | 130.1 Ų | 130.1 | 87% | 0.869 | 81% | 0.808 | S | S | * | * | | | trans | -54.8 | 133.4 | 179.5 | 49.8 | -119.8 | 54.3 | 0 | 0 | 113 | | |
| 3 | S | 50.8 | Low | 53.1 | Low | 103 Ų | 103 | 136.5 Ų | 136.5 | 72% | 0.72 | 81% | 0.81 | S | S | * | * | | | trans | -97.5 | 95.2 | 170.8 | -58.2 | 0 | 0 | 0 | 0 | 107.9 | H5 | S3-H5 PolarHBondContact O-CE1 3.04Å; S3-H5 PolarHBondContact O-ND1 3.48Å; S3-H5 VanDerWaalsContact O-ND1 3.08Å |
| 4 | D | 63.9 | Low | 52.8 | Low | 162 Ų | 162 | 134.1 Ų | 134.1 | 87% | 0.866 | 81% | 0.813 | S | S | * | * | P | Polyproline II helix | trans | -84.4 | 127 | 173.7 | -164.6 | -118.1 | 0 | 0 | 0 | 109.8 | | |
| 5 | H | 54.8 | Low | 52.8 | Low | 159 Ų | 159 | 132.9 Ų | 132.9 | 74% | 0.736 | 81% | 0.811 | S | S | * | * | P | Polyproline II helix | trans | -82.3 | 138 | -167.1 | -71.5 | 63.1 | 0 | 0 | 0 | 110.4 | S3 N7 | S3-H5 PolarHBondContact O-CE1 3.04Å; S3-H5 PolarHBondContact O-ND1 3.48Å; S3-H5 VanDerWaalsContact O-ND1 3.08Å; H5-N7 PolarHBondContact O-N 2.85Å |
| 6 | G | 48.2 | Very low | 52 | Low | 84 Ų | 84 | 129.8 Ų | 129.8 | 87% | 0.866 | 81% | 0.814 | S | S | * | * | P | Polyproline II helix | trans | -55.2 | 124.9 | 176.9 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 7 | N | 53.3 | Low | 51.4 | Low | 156 Ų | 156 | 125.9 Ų | 125.9 | 83% | 0.834 | 81% | 0.805 | S | S | * | * | | | trans | -101.2 | 91.9 | 156.2 | -164 | -13.8 | 0 | 0 | 0 | 107.7 | H5 G9 | H5-N7 PolarHBondContact O-N 2.85Å; N7-G9 PolarHBondContact O-N 2.8Å |
| 8 | G | 42.3 | Very low | 51.1 | Low | 76 Ų | 76 | 128.4 Ų | 128.4 | 78% | 0.784 | 80% | 0.804 | S | S | * | * | | | trans | -70.1 | 74.2 | 170.2 | 0 | 0 | 0 | 0 | 0 | 110.4 | V10 | G8-V10 PolarHBondContact O-N 2.83Š|
| 9 | G | 43.5 | Very low | 51.2 | Low | 59 Ų | 59 | 130.2 Ų | 130.2 | 61% | 0.608 | 81% | 0.808 | S | S | * | * | | | trans | -80.2 | 95.8 | 167.8 | 0 | 0 | 0 | 0 | 0 | 109.2 | N7 A11 | N7-G9 PolarHBondContact O-N 2.8Å; G9-A11 PolarHBondContact O-N 3.2Å |
| 10 | V | 56.1 | Low | 51.4 | Low | 131 Ų | 131 | 129 Ų | 129 | 79% | 0.794 | 80% | 0.799 | S | S | * | * | | | trans | -64.6 | 89.5 | 166.4 | -179.2 | 0 | 0 | 0 | 0 | 107.1 | G8 V12 | G8-V10 PolarHBondContact O-N 2.83Å; V10-V12 VanDerWaalsContact C-N 3.33Å; V10-V12 PolarHBondContact O-N 2.99Å |
| 11 | A | 54.1 | Low | 51.5 | Low | 82 Ų | 82 | 129.6 Ų | 129.6 | 68% | 0.678 | 80% | 0.797 | S | S | * | * | | | trans | -69.9 | 95.5 | 170.6 | 0 | 0 | 0 | 0 | 0 | 107.5 | G9 Y13 | G9-A11 PolarHBondContact O-N 3.2Å; A11-Y13 PolarHBondContact O-N 2.93Å; A11-Y13 VanDerWaalsContact O-N 3.09Å |
| 12 | V | 56.2 | Low | 51.1 | Low | 131 Ų | 131 | 129.7 Ų | 129.7 | 79% | 0.794 | 79% | 0.785 | S | S | * | * | | | trans | -56.3 | 114.7 | 171.6 | -177.2 | 0 | 0 | 0 | 0 | 106.9 | V10 A14 | V10-V12 VanDerWaalsContact C-N 3.33Å; V10-V12 PolarHBondContact O-N 2.99Å; V12-A14 PolarHBondContact O-N 3.46Å |
| 13 | Y | 51.9 | Low | 50.9 | Low | 213 Ų | 213 | 129.5 Ų | 129.5 | 84% | 0.835 | 78% | 0.781 | S | S | * | * | | | trans | -54.9 | 112.5 | -178 | -88.2 | -106.9 | 0 | 0 | 0 | 109.9 | A11 C15 | A11-Y13 PolarHBondContact O-N 2.93Å; A11-Y13 VanDerWaalsContact O-N 3.09Å; Y13-C15 VanDerWaalsContact C-N 3.32Å; Y13-C15 PolarHBondContact O-N 2.97Å |
| 14 | A | 48.9 | Very low | 51.1 | Low | 103 Ų | 103 | 131 Ų | 131 | 85% | 0.851 | 78% | 0.781 | S | S | * | * | | | trans | -66.3 | 90.4 | 165.9 | 0 | 0 | 0 | 0 | 0 | 109 | V12 | V12-A14 PolarHBondContact O-N 3.46Š|
| 15 | C | 52 | Low | 50.5 | Low | 117 Ų | 117 | 125.9 Ų | 125.9 | 79% | 0.791 | 77% | 0.766 | S | S | * | * | | | trans | -95 | 93.7 | 158.4 | -74.5 | 0 | 0 | 0 | 0 | 107.2 | Y13 | Y13-C15 VanDerWaalsContact C-N 3.32Å; Y13-C15 PolarHBondContact O-N 2.97Å |
| 16 | G | 40.6 | Very low | 50.3 | Low | 83 Ų | 83 | 127.3 Ų | 127.3 | 86% | 0.856 | 77% | 0.773 | S | S | * | * | | | trans | -55.2 | 140.5 | 171.6 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 17 | G | 41.5 | Very low | 50.6 | Low | 64 Ų | 64 | 128.8 Ų | 128.8 | 66% | 0.66 | 76% | 0.761 | S | S | * | * | | | trans | 170.7 | 63.3 | 179.1 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 18 | H | 45.9 | Very low | 50.4 | Low | 170 Ų | 170 | 127.9 Ų | 127.9 | 79% | 0.787 | 75% | 0.752 | S | S | * | * | | | trans | -166.4 | 94.3 | 147.2 | -120.9 | -134.7 | 0 | 0 | 0 | 107.9 | V20 | H18-V20 HydrophobicContact CB-CG2 3.92Å; H18-V20 PolarHBondContact O-N 2.85Å |
| 19 | D | 53.5 | Low | 50.8 | Low | 163 Ų | 163 | 126.7 Ų | 126.7 | 87% | 0.872 | 74% | 0.74 | S | S | * | * | | | trans | -61.1 | 74.5 | 158.9 | -60 | -80.4 | 0 | 0 | 0 | 107.9 | D21 | D19-D21 PolarHBondContact O-N 3.24Š|
| 20 | V | 55.3 | Low | 51.2 | Low | 106 Ų | 106 | 130.1 Ų | 130.1 | 64% | 0.642 | 74% | 0.74 | S | S | * | * | | | trans | -79.8 | 107.2 | 166.7 | -167.7 | 0 | 0 | 0 | 0 | 104.9 | H18 R22 | H18-V20 HydrophobicContact CB-CG2 3.92Å; H18-V20 PolarHBondContact O-N 2.85Å; V20-R22 PolarHBondContact O-N 2.78Å |
| 21 | D | 53.8 | Low | 51 | Low | 141 Ų | 141 | 133 Ų | 133 | 75% | 0.754 | 74% | 0.737 | S | S | * | * | | | trans | -29.3 | 95.1 | 172.5 | -77.1 | -86.2 | 0 | 0 | 0 | 112.1 | D19 K23 | D19-D21 PolarHBondContact O-N 3.24Å; D21-K23 PolarHBondContact O-N 3.2Å |
| 22 | R | 49.4 | Very low | 50.8 | Low | 234 Ų | 234 | 134.8 Ų | 134.8 | 88% | 0.883 | 74% | 0.735 | S | S | * | * | | | trans | -72.2 | 78.9 | 174.9 | -173.2 | -174.1 | -125.6 | 141.2 | -0.4 | 107.9 | V20 | V20-R22 PolarHBondContact O-N 2.78Š|
| 23 | K | 53.6 | Low | 50.6 | Low | 183 Ų | 183 | 134.2 Ų | 134.2 | 80% | 0.796 | 72% | 0.724 | S | S | * | * | | | trans | -123.6 | 5.5 | 169.2 | -73.6 | -164.2 | -179.2 | 178 | 0 | 115 | D21 | D21-K23 PolarHBondContact O-N 3.2Š|
| 24 | D | 54.5 | Low | 50.7 | Low | 134 Ų | 134 | 130.7 Ų | 130.7 | 72% | 0.717 | 72% | 0.715 | S | S | * | * | S | Bend | trans | -120.6 | 38.5 | 173.4 | -65 | -42.6 | 0 | 0 | 0 | 111.7 | | |
| 25 | G | 50.7 | Low | 50.9 | Low | 54 Ų | 54 | 128.3 Ų | 128.3 | 56% | 0.557 | 70% | 0.695 | S | S | * | * | | | trans | -92 | -8.8 | -176.4 | 0 | 0 | 0 | 0 | 0 | 115.6 | | |
| 26 | E | 51.4 | Low | 50.9 | Low | 189 Ų | 189 | 128.3 Ų | 128.3 | 88% | 0.883 | 69% | 0.687 | S | S | * | * | S | Bend | trans | -95.5 | -14.3 | -178.5 | -64.6 | -176.9 | 107.4 | 0 | 0 | 112.9 | | |
| 27 | D | 53.5 | Low | 51.7 | Low | 115 Ų | 115 | 131.8 Ų | 131.8 | 62% | 0.615 | 67% | 0.674 | S | S | * | * | S | Bend | trans | -91.7 | -12.8 | -175.8 | -163.2 | 42.4 | 0 | 0 | 0 | 114 | | |
| 28 | Q | 49.5 | Very low | 52.4 | Low | 137 Ų | 137 | 133.9 Ų | 133.9 | 64% | 0.64 | 67% | 0.667 | S | S | * | * | H | α-helix | trans | -82.7 | -28.9 | 179.9 | -66.3 | -176.4 | 34.3 | 0 | 0 | 112.9 | Q30 R31 | Q28-Q30 PolarHBondContact O-N 3.3Å; Q28-R31 PolarHBondContact O-N 3.3Å |
| 29 | G | 51.1 | Low | 53 | Low | 52 Ų | 52 | 132.4 Ų | 132.4 | 54% | 0.536 | 66% | 0.66 | S | S | . | * | H | α-helix | trans | -66.8 | -25.4 | 179.4 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 30 | Q | 51.6 | Low | 53.2 | Low | 130 Ų | 130 | 127.2 Ų | 127.2 | 61% | 0.607 | 64% | 0.641 | S | S | * | * | H | α-helix | trans | -82.4 | -23.7 | 177.5 | -58.8 | -167.4 | -50.5 | 0 | 0 | 112.4 | Q28 E34 | Q28-Q30 PolarHBondContact O-N 3.3Å; Q30-E34 PolarHBondContact O-N 3.03Å |
| 31 | R | 51.7 | Low | 53.3 | Low | 193 Ų | 193 | 127.4 Ų | 127.4 | 73% | 0.728 | 64% | 0.638 | S | S | * | * | H | α-helix | trans | -74.8 | -32.7 | -178.7 | -133.3 | 177.8 | -161 | -100.2 | -2.4 | 112.9 | Q28 A35 | Q28-R31 PolarHBondContact O-N 3.3Å; R31-A35 PolarHBondContact O-N 3.5Å |
| 32 | D | 49.7 | Very low | 53.6 | Low | 118 Ų | 118 | 128 Ų | 128 | 63% | 0.631 | 63% | 0.63 | S | S | * | * | H | α-helix | trans | -73.1 | -35.9 | 176.2 | -72.9 | -40.3 | 0 | 0 | 0 | 111.5 | A35 D36 | D32-A35 PolarHBondContact O-N 3.36Å; D32-D36 PolarHBondContact O-N 3.13Å |
| 33 | E | 52.3 | Low | 54.1 | Low | 119 Ų | 119 | 122 Ų | 122 | 56% | 0.556 | 61% | 0.612 | S | S | * | * | H | α-helix | trans | -75.7 | -25.7 | 179.7 | -155 | 174.1 | 143.3 | 0 | 0 | 113.4 | R37 | E33-R37 IonicContact OE1-NH2 3.22Å; E33-R37 PolarHBondContact OE1-NH2 2.94Å |
| 34 | E | 53.3 | Low | 54.4 | Low | 140 Ų | 140 | 119.8 Ų | 119.8 | 65% | 0.654 | 60% | 0.604 | S | S | * | * | H | α-helix | trans | -73.8 | -34.4 | 170.8 | -75.2 | -176.2 | 171 | 0 | 0 | 112.4 | Q30 R37 E38 | Q30-E34 PolarHBondContact O-N 3.03Å; E34-R37 PolarHBondContact O-N 3.4Å; E34-E38 PolarHBondContact O-N 3.15Å; E34-E38 VanDerWaalsContact O-N 3.11Å |
| 35 | A | 54.7 | Low | 54.6 | Low | 52 Ų | 52 | 116.1 Ų | 116.1 | 43% | 0.43 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -66.5 | -41.3 | 179.9 | 0 | 0 | 0 | 0 | 0 | 112.6 | R31 D32 R37 E38 E39 | R31-A35 PolarHBondContact O-N 3.5Å; D32-A35 PolarHBondContact O-N 3.36Å; A35-R37 VanDerWaalsContact C-N 3.28Å; A35-R37 PolarHBondContact O-N 2.97Å; A35-E38 PolarHBondContact O-N 3.02Å; A35-E39 PolarHBondContact O-N 3.29Å |
| 36 | D | 52.2 | Low | 55 | Low | 117 Ų | 117 | 118.8 Ų | 118.8 | 63% | 0.626 | 59% | 0.594 | S | S | * | * | H | α-helix | trans | -63.7 | -32.4 | 176.4 | -95.6 | -59.9 | 0 | 0 | 0 | 112.4 | D32 A40 | D32-D36 PolarHBondContact O-N 3.13Å; D36-A40 PolarHBondContact O-N 3.21Å |
| 37 | R | 56.4 | Low | 55.3 | Low | 156 Ų | 156 | 117.4 Ų | 117.4 | 59% | 0.589 | 58% | 0.58 | S | S | * | * | H | α-helix | trans | -73.6 | -40.2 | 175.7 | -68 | -175.4 | -166.6 | 170.7 | 9.5 | 112 | E33 E34 A35 E39 A40 D41 | E33-R37 IonicContact OE1-NH2 3.22Å; E33-R37 PolarHBondContact OE1-NH2 2.94Å; E34-R37 PolarHBondContact O-N 3.4Å; A35-R37 VanDerWaalsContact C-N 3.28Å; A35-R37 PolarHBondContact O-N 2.97Å; R37-E39 VanDerWaalsContact C-N 3.32Å; R37-E39 PolarHBondContact O-N 3.32Å; R37-A40 PolarHBondContact O-N 2.99Å; R37-D41 PolarHBondContact O-N 3.28Å |
| 38 | E | 57.2 | Low | 55.6 | Low | 108 Ų | 108 | 116.8 Ų | 116.8 | 51% | 0.505 | 57% | 0.574 | S | S | . | * | H | α-helix | trans | -67.2 | -33.6 | 178.5 | -165.1 | 178.3 | 179.4 | 0 | 0 | 112.2 | E34 A35 R42 | E34-E38 PolarHBondContact O-N 3.15Å; E34-E38 VanDerWaalsContact O-N 3.11Å; A35-E38 PolarHBondContact O-N 3.02Å; E38-R42 WeakPolarHBondContact O-CG 3.26Å; E38-R42 PolarHBondContact O-N 3Å; E38-R42 IonicContact OE1-CZ 3.51Å; E38-R42 IonicContact OE1-NE 3.69Å; E38-R42 IonicContact OE1-NH2 2.67Å; E38-R42 PolarHBondContact OE1-NH2 3.47Å |
| 39 | E | 57.7 | Low | 56 | Low | 139 Ų | 139 | 116.1 Ų | 116.1 | 65% | 0.65 | 57% | 0.571 | S | S | * | * | H | α-helix | trans | -67.3 | -41.6 | 173.8 | -168.3 | 169 | 178.3 | 0 | 0 | 111.7 | A35 R37 R42 E43 | A35-E39 PolarHBondContact O-N 3.29Å; R37-E39 VanDerWaalsContact C-N 3.32Å; R37-E39 PolarHBondContact O-N 3.32Å; E39-R42 PolarHBondContact O-N 3.26Å; E39-E43 PolarHBondContact O-N 3Å; E39-E43 VanDerWaalsContact O-N 3.1Å |
| 40 | A | 58.4 | Low | 56.3 | Low | 55 Ų | 55 | 116.3 Ų | 116.3 | 46% | 0.455 | 57% | 0.567 | S | S | . | * | H | α-helix | trans | -66.3 | -42.7 | 177.7 | 0 | 0 | 0 | 0 | 0 | 113.3 | D36 R37 R42 E43 E44 | D36-A40 PolarHBondContact O-N 3.21Å; R37-A40 PolarHBondContact O-N 2.99Å; A40-R42 VanDerWaalsContact C-N 3.3Å; A40-R42 PolarHBondContact O-N 2.98Å; A40-E43 PolarHBondContact O-N 3.32Å; A40-E44 PolarHBondContact O-N 3.11Å |
| 41 | D | 57.3 | Low | 56.6 | Low | 110 Ų | 110 | 115.3 Ų | 115.3 | 59% | 0.588 | 57% | 0.566 | S | S | * | * | H | α-helix | trans | -64.1 | -34.3 | 177.6 | -87.4 | -57.7 | 0 | 0 | 0 | 112 | R37 A45 | R37-D41 PolarHBondContact O-N 3.28Å; D41-A45 WeakPolarHBondContact O-CB 3.32Å; D41-A45 PolarHBondContact O-N 2.7Å; D41-A45 VanDerWaalsContact O-N 3.11Å |
| 42 | R | 59.6 | Low | 56.9 | Low | 153 Ų | 153 | 114 Ų | 114 | 58% | 0.577 | 56% | 0.561 | S | S | * | * | H | α-helix | trans | -70.9 | -42.1 | 175.7 | -72 | 177.3 | -171.5 | -174.5 | 5.2 | 112 | E38 E39 A40 E44 A45 D46 | E38-R42 WeakPolarHBondContact O-CG 3.26Å; E38-R42 PolarHBondContact O-N 3Å; E38-R42 IonicContact OE1-CZ 3.51Å; E38-R42 IonicContact OE1-NE 3.69Å; E38-R42 IonicContact OE1-NH2 2.67Å; E38-R42 PolarHBondContact OE1-NH2 3.47Å; E39-R42 PolarHBondContact O-N 3.26Å; A40-R42 VanDerWaalsContact C-N 3.3Å; A40-R42 PolarHBondContact O-N 2.98Å; R42-E44 VanDerWaalsContact C-N 3.32Å; R42-E44 PolarHBondContact O-N 3.41Å; R42-A45 PolarHBondContact O-N 3.31Å; R42-D46 PolarHBondContact O-N 3.28Å |
| 43 | E | 59.6 | Low | 57.3 | Low | 108 Ų | 108 | 114.1 Ų | 114.1 | 51% | 0.505 | 56% | 0.558 | S | S | . | * | H | α-helix | trans | -65.8 | -35.1 | 177.7 | -164.2 | -176.5 | 170.9 | 0 | 0 | 112.2 | E39 A40 R47 | E39-E43 PolarHBondContact O-N 3Å; E39-E43 VanDerWaalsContact O-N 3.1Å; A40-E43 PolarHBondContact O-N 3.32Å; E43-R47 WeakPolarHBondContact O-CG 3.2Å; E43-R47 PolarHBondContact O-N 2.68Å; E43-R47 IonicContact OE1-CZ 3.56Å; E43-R47 IonicContact OE1-NE 3.8Å; E43-R47 IonicContact OE1-NH2 2.68Å; E43-R47 PolarHBondContact OE1-NH2 3.42Å |
| 44 | E | 59.3 | Low | 57.4 | Low | 137 Ų | 137 | 115.1 Ų | 115.1 | 64% | 0.64 | 56% | 0.563 | S | S | * | * | H | α-helix | trans | -68.6 | -41.7 | 174.3 | -169.7 | 170.1 | 177.4 | 0 | 0 | 111.7 | A40 R42 R47 E48 | A40-E44 PolarHBondContact O-N 3.11Å; R42-E44 VanDerWaalsContact C-N 3.32Å; R42-E44 PolarHBondContact O-N 3.41Å; E44-R47 PolarHBondContact O-N 3.1Å; E44-E48 PolarHBondContact O-N 3.03Å |
| 45 | A | 59.9 | Low | 57.5 | Low | 56 Ų | 56 | 112.1 Ų | 112.1 | 46% | 0.463 | 56% | 0.561 | S | S | . | * | H | α-helix | trans | -64.4 | -43 | 177.7 | 0 | 0 | 0 | 0 | 0 | 112.9 | D41 R42 R47 E48 E49 | D41-A45 WeakPolarHBondContact O-CB 3.32Å; D41-A45 PolarHBondContact O-N 2.7Å; D41-A45 VanDerWaalsContact O-N 3.11Å; R42-A45 PolarHBondContact O-N 3.31Å; A45-R47 VanDerWaalsContact C-N 3.29Å; A45-R47 PolarHBondContact O-N 3.33Å; A45-E48 PolarHBondContact O-N 3.42Å; A45-E49 PolarHBondContact O-N 3.27Å |
| 46 | D | 58.1 | Low | 57.5 | Low | 110 Ų | 110 | 116.5 Ų | 116.5 | 59% | 0.588 | 58% | 0.578 | S | S | * | * | H | α-helix | trans | -63.3 | -34.7 | 176.8 | -85.6 | -53.7 | 0 | 0 | 0 | 111.8 | R42 A50 | R42-D46 PolarHBondContact O-N 3.28Å; D46-A50 WeakPolarHBondContact O-CB 3.42Å; D46-A50 PolarHBondContact O-N 3.01Å; D46-A50 VanDerWaalsContact O-N 3.15Å |
| 47 | R | 58.9 | Low | 57.6 | Low | 160 Ų | 160 | 117.8 Ų | 117.8 | 60% | 0.604 | 58% | 0.58 | S | S | * | * | H | α-helix | trans | -71.5 | -40.5 | 174.7 | -72.8 | -177.2 | -168.1 | 178.9 | 7.1 | 112.3 | E43 E44 A45 E49 A50 D51 | E43-R47 WeakPolarHBondContact O-CG 3.2Å; E43-R47 PolarHBondContact O-N 2.68Å; E43-R47 IonicContact OE1-CZ 3.56Å; E43-R47 IonicContact OE1-NE 3.8Å; E43-R47 IonicContact OE1-NH2 2.68Å; E43-R47 PolarHBondContact OE1-NH2 3.42Å; E44-R47 PolarHBondContact O-N 3.1Å; A45-R47 VanDerWaalsContact C-N 3.29Å; A45-R47 PolarHBondContact O-N 3.33Å; R47-E49 VanDerWaalsContact C-N 3.33Å; R47-A50 PolarHBondContact O-N 2.67Å; R47-D51 PolarHBondContact O-N 3.29Å |
| 48 | E | 58.4 | Low | 57.6 | Low | 103 Ų | 103 | 112.3 Ų | 112.3 | 48% | 0.481 | 57% | 0.572 | S | S | . | * | H | α-helix | trans | -67.7 | -33.9 | 178.3 | -158.6 | -173.3 | 166.6 | 0 | 0 | 111.9 | E44 A45 R52 | E44-E48 PolarHBondContact O-N 3.03Å; A45-E48 PolarHBondContact O-N 3.42Å; E48-R52 WeakPolarHBondContact O-CG 3.34Å; E48-R52 PolarHBondContact O-N 3.38Å; E48-R52 IonicContact OE1-CZ 3.56Å; E48-R52 IonicContact OE1-NE 3.71Å; E48-R52 IonicContact OE1-NH2 2.7Å; E48-R52 PolarHBondContact OE1-NH2 3.39Å |
| 49 | E | 58.6 | Low | 57.5 | Low | 122 Ų | 122 | 109.3 Ų | 109.3 | 57% | 0.57 | 57% | 0.57 | S | S | * | * | H | α-helix | trans | -66.8 | -42.6 | 172.8 | -168.9 | 167.5 | -175.3 | 0 | 0 | 111.4 | A45 R47 R52 E53 | A45-E49 PolarHBondContact O-N 3.27Å; R47-E49 VanDerWaalsContact C-N 3.33Å; E49-R52 PolarHBondContact O-N 3.06Å; E49-E53 PolarHBondContact O-N 3.48Å |
| 50 | A | 58.2 | Low | 57.4 | Low | 56 Ų | 56 | 108 Ų | 108 | 46% | 0.463 | 57% | 0.568 | S | S | . | * | H | α-helix | trans | -63.5 | -42.8 | 176.7 | 0 | 0 | 0 | 0 | 0 | 113.1 | D46 R47 R52 E53 E54 | D46-A50 WeakPolarHBondContact O-CB 3.42Å; D46-A50 PolarHBondContact O-N 3.01Å; D46-A50 VanDerWaalsContact O-N 3.15Å; R47-A50 PolarHBondContact O-N 2.67Å; A50-R52 VanDerWaalsContact C-N 3.28Å; A50-R52 PolarHBondContact O-N 3.32Å; A50-E53 PolarHBondContact O-N 3.11Å; A50-E54 PolarHBondContact O-N 3.33Å |
| 51 | D | 57.2 | Low | 57.3 | Low | 109 Ų | 109 | 112.2 Ų | 112.2 | 58% | 0.583 | 58% | 0.578 | S | S | * | * | H | α-helix | trans | -64.3 | -33 | 176.6 | -95.1 | -47.3 | 0 | 0 | 0 | 111.9 | R47 A55 | R47-D51 PolarHBondContact O-N 3.29Å; D51-A55 WeakPolarHBondContact O-CB 3.48Å; D51-A55 PolarHBondContact O-N 3.38Å |
| 52 | R | 58.6 | Low | 57.3 | Low | 167 Ų | 167 | 112.2 Ų | 112.2 | 63% | 0.63 | 58% | 0.582 | S | S | * | * | H | α-helix | trans | -72.3 | -38.4 | 175.3 | -73.2 | 179.2 | -170.7 | -179.1 | 7.7 | 112.3 | E48 E49 A50 E54 D56 | E48-R52 WeakPolarHBondContact O-CG 3.34Å; E48-R52 PolarHBondContact O-N 3.38Å; E48-R52 IonicContact OE1-CZ 3.56Å; E48-R52 IonicContact OE1-NE 3.71Å; E48-R52 IonicContact OE1-NH2 2.7Å; E48-R52 PolarHBondContact OE1-NH2 3.39Å; E49-R52 PolarHBondContact O-N 3.06Å; A50-R52 VanDerWaalsContact C-N 3.28Å; A50-R52 PolarHBondContact O-N 3.32Å; R52-E54 VanDerWaalsContact C-N 3.35Å; R52-D56 PolarHBondContact O-N 3.3Å; R52-D56 VanDerWaalsContact O-N 3.13Å |
| 53 | E | 57.1 | Low | 57.1 | Low | 119 Ų | 119 | 110.9 Ų | 110.9 | 56% | 0.556 | 59% | 0.587 | S | S | * | * | H | α-helix | trans | -67.3 | -35.5 | 174.4 | -74.7 | -164.6 | 161.4 | 0 | 0 | 112.2 | E49 A50 Q57 | E49-E53 PolarHBondContact O-N 3.48Å; A50-E53 PolarHBondContact O-N 3.11Å; E53-Q57 WeakPolarHBondContact O-CG 3.34Å; E53-Q57 PolarHBondContact O-N 3.27Å; E53-Q57 PolarHBondContact O-NE2 2.91Å |
| 54 | E | 54.3 | Low | 57 | Low | 141 Ų | 141 | 113.6 Ų | 113.6 | 66% | 0.659 | 59% | 0.592 | S | S | * | * | H | α-helix | trans | -71.4 | -38 | 176.9 | -156.2 | 175.6 | -164.1 | 0 | 0 | 111.4 | A50 R52 D56 Q57 G58 | A50-E54 PolarHBondContact O-N 3.33Å; R52-E54 VanDerWaalsContact C-N 3.35Å; E54-D56 PolarHBondContact O-N 3.35Å; E54-Q57 PolarHBondContact O-N 3.49Å; E54-G58 PolarHBondContact O-N 3.27Å |
| 55 | A | 56.1 | Low | 56.9 | Low | 76 Ų | 76 | 114.1 Ų | 114.1 | 63% | 0.628 | 60% | 0.6 | S | S | * | * | H | α-helix | trans | -67.3 | -33.6 | 176 | 0 | 0 | 0 | 0 | 0 | 113.5 | D51 Q57 | D51-A55 WeakPolarHBondContact O-CB 3.48Å; D51-A55 PolarHBondContact O-N 3.38Å; A55-Q57 VanDerWaalsContact C-N 3.33Å |
| 56 | D | 54.8 | Low | 56.9 | Low | 145 Ų | 145 | 118.2 Ų | 118.2 | 78% | 0.775 | 61% | 0.614 | S | S | * | * | H | α-helix | trans | -72.3 | -28.8 | 175.9 | -158.7 | 68.5 | 0 | 0 | 0 | 111.8 | R52 E54 | R52-D56 PolarHBondContact O-N 3.3Å; R52-D56 VanDerWaalsContact O-N 3.13Å; E54-D56 PolarHBondContact O-N 3.35Å |
| 57 | Q | 54.7 | Low | 56.7 | Low | 143 Ų | 143 | 120.5 Ų | 120.5 | 67% | 0.668 | 62% | 0.621 | S | S | * | * | H | α-helix | trans | -84.5 | -25.4 | 176.4 | -69.6 | 177.7 | 59.3 | 0 | 0 | 113.7 | E53 E54 A55 G59 | E53-Q57 WeakPolarHBondContact O-CG 3.34Å; E53-Q57 PolarHBondContact O-N 3.27Å; E53-Q57 PolarHBondContact O-NE2 2.91Å; E54-Q57 PolarHBondContact O-N 3.49Å; A55-Q57 VanDerWaalsContact C-N 3.33Å; Q57-G59 PolarHBondContact O-N 3.08Å |
| 58 | G | 55.8 | Low | 56.3 | Low | 42 Ų | 42 | 116.8 Ų | 116.8 | 43% | 0.433 | 63% | 0.632 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -70.2 | -6.4 | 178.4 | 0 | 0 | 0 | 0 | 0 | 115.1 | E54 D60 | E54-G58 PolarHBondContact O-N 3.27Å; G58-D60 VanDerWaalsContact C-N 3.34Å |
| 59 | G | 55.3 | Low | 55.9 | Low | 45 Ų | 45 | 120.2 Ų | 120.2 | 46% | 0.464 | 65% | 0.648 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -77.4 | -10.3 | 176.4 | 0 | 0 | 0 | 0 | 0 | 115.2 | Q57 | Q57-G59 PolarHBondContact O-N 3.08Š|
| 60 | D | 55.4 | Low | 55.7 | Low | 111 Ų | 111 | 117.7 Ų | 117.7 | 59% | 0.594 | 66% | 0.655 | S | S | * | * | S | Bend | trans | -93.8 | -4.2 | -165.7 | -153.2 | -96.3 | 0 | 0 | 0 | 115.3 | G58 R64 | G58-D60 VanDerWaalsContact C-N 3.34Å; D60-R64 PolarHBondContact O-NH1 2.96Å; D60-R64 IonicContact OD1-CZ 3.78Å; D60-R64 IonicContact OD1-NH2 2.78Å; D60-R64 PolarHBondContact OD1-NH2 3.22Å |
| 61 | E | 56.3 | Low | 55.3 | Low | 143 Ų | 143 | 122.4 Ų | 122.4 | 67% | 0.668 | 67% | 0.672 | S | S | * | * | S | Bend | trans | -104.1 | -17.9 | -176.3 | 57.5 | -173.2 | 113 | 0 | 0 | 116.2 | | |
| 62 | T | 56.7 | Low | 55.3 | Low | 110 Ų | 110 | 124.6 Ų | 124.6 | 68% | 0.675 | 68% | 0.684 | S | S | * | * | G | 310 helix | trans | -86.3 | -11.6 | 179.5 | 24.9 | 0 | 0 | 0 | 0 | 115.8 | | |
| 63 | D | 56.2 | Low | 55.1 | Low | 126 Ų | 126 | 125.4 Ų | 125.4 | 67% | 0.674 | 70% | 0.695 | S | S | * | * | G | 310 helix | trans | -89.6 | 2.8 | 177.6 | -87.8 | -60.4 | 0 | 0 | 0 | 113.9 | | |
| 64 | R | 57.3 | Low | 54.8 | Low | 165 Ų | 165 | 124.9 Ų | 124.9 | 62% | 0.623 | 71% | 0.711 | S | S | * | * | G | 310 helix | trans | -85.2 | -18.3 | 175.8 | -65.4 | -166.5 | -174.5 | 91.5 | 14.1 | 113.9 | D60 D66 | D60-R64 PolarHBondContact O-NH1 2.96Å; D60-R64 IonicContact OD1-CZ 3.78Å; D60-R64 IonicContact OD1-NH2 2.78Å; D60-R64 PolarHBondContact OD1-NH2 3.22Å; R64-D66 VanDerWaalsContact C-N 3.34Å |
| 65 | D | 57.3 | Low | 55.1 | Low | 148 Ų | 148 | 125 Ų | 125 | 79% | 0.791 | 72% | 0.716 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -80.2 | -12.2 | -179.4 | -76.7 | -61.6 | 0 | 0 | 0 | 113.6 | | |
| 66 | D | 59 | Low | 55.2 | Low | 142 Ų | 142 | 126.9 Ų | 126.9 | 76% | 0.759 | 72% | 0.723 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -103.2 | 22.4 | -178.5 | -157.9 | 61.4 | 0 | 0 | 0 | 113.9 | R64 | R64-D66 VanDerWaalsContact C-N 3.34Š|
| 67 | Q | 54.5 | Low | 55.4 | Low | 158 Ų | 158 | 128.4 Ų | 128.4 | 74% | 0.738 | 73% | 0.726 | S | S | * | * | | | trans | -129 | 28.1 | 173.3 | -63.7 | -163.7 | 5.5 | 0 | 0 | 114.4 | Q69 | Q67-Q69 PolarHBondContact O-N 3.31Š|
| 68 | G | 51.5 | Low | 55.5 | Low | 81 Ų | 81 | 129.1 Ų | 129.1 | 84% | 0.835 | 73% | 0.734 | S | S | * | * | | | trans | -70.7 | 51.1 | 158.2 | 0 | 0 | 0 | 0 | 0 | 111.8 | G70 | G68-G70 PolarHBondContact O-N 3.21Š|
| 69 | Q | 49.4 | Very low | 55.4 | Low | 176 Ų | 176 | 136.3 Ų | 136.3 | 82% | 0.822 | 76% | 0.756 | S | S | * | * | | | trans | -80.6 | 112.3 | 173 | -69.9 | -172.7 | -31.3 | 0 | 0 | 109.2 | Q67 | Q67-Q69 PolarHBondContact O-N 3.31Š|
| 70 | G | 53.3 | Low | 55.6 | Low | 69 Ų | 69 | 140.7 Ų | 140.7 | 71% | 0.711 | 77% | 0.774 | S | S | * | * | | | trans | 97.1 | 50.8 | 137.2 | 0 | 0 | 0 | 0 | 0 | 117 | G68 | G68-G70 PolarHBondContact O-N 3.21Š|
| 71 | D | 51.7 | Low | 55.5 | Low | 155 Ų | 155 | 139.6 Ų | 139.6 | 83% | 0.829 | 79% | 0.789 | S | S | * | * | | | trans | -109.6 | 97.9 | 149.8 | -69.5 | -41.8 | 0 | 0 | 0 | 106.6 | | |
| 72 | D | 57.1 | Low | 55.1 | Low | 154 Ų | 154 | 135.7 Ų | 135.7 | 82% | 0.824 | 79% | 0.787 | S | S | * | * | S | Bend | trans | 176 | 74.9 | 147.1 | -85.6 | -45.6 | 0 | 0 | 0 | 108.2 | | |
| 73 | E | 53.1 | Low | 55.1 | Low | 184 Ų | 184 | 137.8 Ų | 137.8 | 86% | 0.86 | 79% | 0.792 | S | S | * | * | | | trans | 38.7 | 86.6 | 137.1 | -52.3 | -170.1 | 144.5 | 0 | 0 | 117 | D75 | E73-D75 VanDerWaalsContact C-N 3.3Å; E73-D75 PolarHBondContact O-N 3.28Å |
| 74 | A | 52.2 | Low | 55.3 | Low | 109 Ų | 109 | 139.2 Ų | 139.2 | 90% | 0.901 | 80% | 0.795 | S | S | * | * | | | trans | -64.9 | 86.2 | 154.9 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 75 | D | 59.2 | Low | 55.2 | Low | 144 Ų | 144 | 138.9 Ų | 138.9 | 77% | 0.77 | 80% | 0.801 | S | S | * | * | | | trans | -164.4 | 62.1 | 159.5 | -147.6 | 20.8 | 0 | 0 | 0 | 115 | E73 | E73-D75 VanDerWaalsContact C-N 3.3Å; E73-D75 PolarHBondContact O-N 3.28Å |
| 76 | C | 58.6 | Low | 55.5 | Low | 115 Ų | 115 | 139.5 Ų | 139.5 | 78% | 0.777 | 80% | 0.803 | S | S | * | * | | | trans | -124.2 | 73 | 160.3 | 54.7 | 0 | 0 | 0 | 0 | 110.9 | D78 | C76-D78 PolarHBondContact O-N 2.85Š|
| 77 | E | 58.9 | Low | 55.4 | Low | 177 Ų | 177 | 140.7 Ų | 140.7 | 83% | 0.827 | 80% | 0.801 | S | S | * | * | | | trans | 40.1 | 56.8 | 132.5 | -55.8 | -170.1 | 95.4 | 0 | 0 | 117.2 | | |
| 78 | D | 57.7 | Low | 55.4 | Low | 158 Ų | 158 | 135.8 Ų | 135.8 | 85% | 0.845 | 79% | 0.793 | S | S | * | * | | | trans | -104.4 | 38.7 | 167.3 | -165 | 43.8 | 0 | 0 | 0 | 111.9 | C76 | C76-D78 PolarHBondContact O-N 2.85Š|
| 79 | Q | 52.9 | Low | 55.7 | Low | 192 Ų | 192 | 139.5 Ų | 139.5 | 90% | 0.897 | 79% | 0.794 | S | S | * | * | | | trans | -134.4 | 55.9 | 172 | -77.1 | -170.2 | -15.5 | 0 | 0 | 111.5 | | |
| 80 | V | 58.8 | Low | 56.1 | Low | 137 Ų | 137 | 138.1 Ų | 138.1 | 83% | 0.83 | 79% | 0.792 | S | S | * | * | | | trans | -100.8 | 67.7 | 153.3 | -74 | 0 | 0 | 0 | 0 | 109.2 | G82 | V80-G82 VanDerWaalsContact C-N 3.25Å; V80-G82 PolarHBondContact O-N 3.09Å |
| 81 | G | 53.5 | Low | 56.3 | Low | 89 Ų | 89 | 141 Ų | 141 | 92% | 0.918 | 79% | 0.787 | S | S | * | * | | | trans | -62.3 | 91.4 | 157.9 | 0 | 0 | 0 | 0 | 0 | 108.5 | | |
| 82 | G | 47.7 | Very low | 56.6 | Low | 60 Ų | 60 | 138.8 Ų | 138.8 | 62% | 0.619 | 79% | 0.79 | S | S | * | * | | | trans | -154.3 | 60.9 | -167.3 | 0 | 0 | 0 | 0 | 0 | 112.4 | V80 | V80-G82 VanDerWaalsContact C-N 3.25Å; V80-G82 PolarHBondContact O-N 3.09Å |
| 83 | I | 57.8 | Low | 56.8 | Low | 154 Ų | 154 | 138.4 Ų | 138.4 | 79% | 0.79 | 78% | 0.783 | S | S | * | * | | | trans | 178.6 | 134.4 | 143.7 | 50.7 | 172.2 | 0 | 0 | 0 | 102.2 | | |
| 84 | E | 60.7 | Low | 56.9 | Low | 157 Ų | 157 | 133 Ų | 133 | 73% | 0.734 | 78% | 0.777 | S | S | * | * | | | | -149.2 | 119.4 | 61.3 | -52.6 | -173.7 | 141.1 | 0 | 0 | 108.4 | L86 | E84-L86 PolarHBondContact O-N 3.04Š|
| 85 | E | 55.3 | Low | 57 | Low | 158 Ų | 158 | 135.8 Ų | 135.8 | 74% | 0.738 | 78% | 0.777 | S | S | * | * | | | trans | -50.4 | 89.5 | 158.8 | -168.9 | -172.8 | 110.6 | 0 | 0 | 108.4 | K87 | E85-K87 HydrophobicContact CG-CG 4.48Å; E85-K87 PolarHBondContact O-N 2.97Å; E85-K87 WeakPolarHBondContact OE1-CE 3.42Å |
| 86 | L | 62.8 | Low | 57 | Low | 160 Ų | 160 | 141.4 Ų | 141.4 | 84% | 0.838 | 80% | 0.798 | S | S | * | * | | | trans | -70.8 | 80.6 | 166.3 | -75 | 174.1 | 0 | 0 | 0 | 107.4 | E84 G88 | E84-L86 PolarHBondContact O-N 3.04Å; L86-G88 PolarHBondContact O-N 2.8Å |
| 87 | K | 56.8 | Low | 56.9 | Low | 167 Ų | 167 | 142.8 Ų | 142.8 | 73% | 0.726 | 80% | 0.799 | S | S | * | * | | | trans | -36 | 117.5 | 148.5 | -63.4 | 166.2 | -176.8 | 173 | 0 | 106.2 | E85 | E85-K87 HydrophobicContact CG-CG 4.48Å; E85-K87 PolarHBondContact O-N 2.97Å; E85-K87 WeakPolarHBondContact OE1-CE 3.42Å |
| 88 | G | 55.6 | Low | 56.8 | Low | 55 Ų | 55 | 140.9 Ų | 140.9 | 57% | 0.567 | 80% | 0.798 | S | S | * | * | | | | 111.9 | 110.5 | 57.1 | 0 | 0 | 0 | 0 | 0 | 104.9 | L86 | L86-G88 PolarHBondContact O-N 2.8Š|
| 89 | D | 57 | Low | 56.7 | Low | 160 Ų | 160 | 140 Ų | 140 | 86% | 0.856 | 80% | 0.795 | S | S | * | * | | | trans | 68.7 | 159 | 154.9 | -61.1 | -64.9 | 0 | 0 | 0 | 119.8 | | |
| 90 | D | 58.1 | Low | 57 | Low | 146 Ų | 146 | 136.9 Ų | 136.9 | 78% | 0.781 | 79% | 0.789 | S | S | * | * | | | trans | 78.1 | 113.4 | 169.4 | -93.8 | 6.6 | 0 | 0 | 0 | 114.2 | | |
| 91 | Q | 58 | Low | 56.8 | Low | 131 Ų | 131 | 136.9 Ų | 136.9 | 61% | 0.612 | 79% | 0.786 | S | S | * | * | | | cis | -157.8 | 124 | 32 | -59.1 | 180 | -53.4 | 0 | 0 | 109.7 | H93 | Q91-H93 VanDerWaalsContact C-N 3.34Å; Q91-H93 WeakPolarHBondContact CB-CD2 3.4Å; Q91-H93 VanDerWaalsContact CB-NE2 3.26Å; Q91-H93 WeakPolarHBondContact CB-NE2 3.32Å; Q91-H93 PolarHBondContact O-N 2.81Å; Q91-H93 PolarHBondContact OE1-NE2 2.84Å |
| 92 | A | 57.5 | Low | 57.1 | Low | 107 Ų | 107 | 140.1 Ų | 140.1 | 88% | 0.884 | 78% | 0.778 | S | S | * | * | | | trans | -64.8 | 96.2 | 155.9 | 0 | 0 | 0 | 0 | 0 | 108.6 | | |
| 93 | H | 61.3 | Low | 57.7 | Low | 146 Ų | 146 | 145.9 Ų | 145.9 | 68% | 0.676 | 79% | 0.789 | S | S | * | * | | | trans | -115.3 | 98.5 | 158.5 | -60.7 | -69.5 | 0 | 0 | 0 | 104.9 | Q91 | Q91-H93 VanDerWaalsContact C-N 3.34Å; Q91-H93 WeakPolarHBondContact CB-CD2 3.4Å; Q91-H93 VanDerWaalsContact CB-NE2 3.26Å; Q91-H93 WeakPolarHBondContact CB-NE2 3.32Å; Q91-H93 PolarHBondContact O-N 2.81Å; Q91-H93 PolarHBondContact OE1-NE2 2.84Å |
| 94 | G | 54.2 | Low | 57.7 | Low | 71 Ų | 71 | 145.2 Ų | 145.2 | 73% | 0.732 | 79% | 0.789 | S | S | * | * | | | | 113.9 | 108.7 | 51 | 0 | 0 | 0 | 0 | 0 | 105.3 | H96 | G94-H96 PolarHBondContact O-N 3.3Š|
| 95 | D | 55.1 | Low | 57.5 | Low | 168 Ų | 168 | 144.3 Ų | 144.3 | 90% | 0.898 | 79% | 0.793 | S | S | * | * | | | trans | -45.8 | 130.3 | 178.7 | -73.5 | -69.9 | 0 | 0 | 0 | 112.6 | | |
| 96 | H | 58 | Low | 57.7 | Low | 262 Ų | 262 | 143 Ų | 143 | 100% | 1.213 | 80% | 0.798 | S | S | * | * | | | trans | -158.6 | 0 | 150.6 | -135.3 | -94.3 | 0 | 0 | 0 | 112.9 | G94 | G94-H96 PolarHBondContact O-N 3.3Š|