| 1 | S | 55.3 | Low | 60.6 | Low | 183 Ų | 183 | 117 Ų | 117 | 100% | 1.28 | 78% | 0.776 | S | S | * | * | | | | 0 | 116.2 | 0 | -55.4 | 0 | 0 | 0 | 0 | 109.6 | | |
| 2 | G | 50.8 | Low | 61.1 | Low | 73 Ų | 73 | 121.3 Ų | 121.3 | 75% | 0.753 | 78% | 0.776 | S | S | * | * | | | trans | -178.6 | 65.4 | -178.9 | 0 | 0 | 0 | 0 | 0 | 110 | S4 | G2-S4 PolarHBondContact O-N 2.91Š|
| 3 | S | 54.3 | Low | 61.1 | Low | 91 Ų | 91 | 128.5 Ų | 128.5 | 64% | 0.636 | 78% | 0.781 | S | S | * | * | | | trans | -79.8 | 103 | 174.1 | -174.3 | 0 | 0 | 0 | 0 | 108.2 | H5 | S3-H5 PolarHBondContact O-N 3.08Å; S3-H5 PolarHBondContact OG-ND1 3.29Å; S3-H5 PolarHBondContact O-ND1 2.89Å; S3-H5 PolarHBondContact OG-CE1 3.15Å |
| 4 | S | 61.7 | Low | 61 | Low | 112 Ų | 112 | 125.3 Ų | 125.3 | 78% | 0.783 | 77% | 0.767 | S | S | * | * | | | trans | -71.5 | 75.6 | 174.4 | -49 | 0 | 0 | 0 | 0 | 109.5 | G2 S6 | G2-S4 PolarHBondContact O-N 2.91Å; S4-S6 PolarHBondContact O-N 2.95Å |
| 5 | H | 65.3 | Low | 61.2 | Low | 162 Ų | 162 | 128.3 Ų | 128.3 | 75% | 0.75 | 78% | 0.776 | S | S | * | * | | | trans | -66.2 | 100 | 170.2 | -76.5 | 78.3 | 0 | 0 | 0 | 108.1 | S3 | S3-H5 PolarHBondContact O-N 3.08Å; S3-H5 PolarHBondContact OG-ND1 3.29Å; S3-H5 PolarHBondContact O-ND1 2.89Å; S3-H5 PolarHBondContact OG-CE1 3.15Å |
| 6 | S | 68 | Low | 61.1 | Low | 97 Ų | 97 | 126.7 Ų | 126.7 | 68% | 0.678 | 77% | 0.773 | S | S | * | * | | | trans | -61.2 | 138.2 | 164.7 | -46.3 | 0 | 0 | 0 | 0 | 108.2 | S4 S8 | S4-S6 PolarHBondContact O-N 2.95Å; S6-S8 PolarHBondContact O-N 3.3Å |
| 7 | P | 63.8 | Low | 61.5 | Low | 116 Ų | 116 | 132.8 Ų | 132.8 | 75% | 0.753 | 78% | 0.779 | S | S | * | * | | | trans | -63.3 | 107.4 | 168.7 | 25.7 | -30.7 | 0 | 0 | 0 | 107.8 | L9 | P7-L9 VanDerWaalsContact C-N 3.35Å; P7-L9 PolarHBondContact O-N 3.4Å |
| 8 | S | 63.2 | Low | 61.6 | Low | 116 Ų | 116 | 130.9 Ų | 130.9 | 81% | 0.811 | 77% | 0.774 | S | S | * | * | | | trans | -64.3 | 101 | 163.5 | -57.4 | 0 | 0 | 0 | 0 | 106.6 | S6 S10 | S6-S8 PolarHBondContact O-N 3.3Å; S8-S10 PolarHBondContact O-N 2.86Å |
| 9 | L | 60.3 | Low | 61.9 | Low | 153 Ų | 153 | 130.1 Ų | 130.1 | 80% | 0.801 | 77% | 0.772 | S | S | * | * | | | trans | -68.1 | 88.7 | 164 | -63.7 | 178.6 | 0 | 0 | 0 | 106.3 | P7 S11 | P7-L9 VanDerWaalsContact C-N 3.35Å; P7-L9 PolarHBondContact O-N 3.4Å; L9-S11 PolarHBondContact O-N 2.93Å |
| 10 | S | 63.5 | Low | 62.3 | Low | 80 Ų | 80 | 128.6 Ų | 128.6 | 56% | 0.559 | 77% | 0.769 | S | S | * | * | | | trans | -63.6 | 93.2 | 160.7 | 179.2 | 0 | 0 | 0 | 0 | 106.7 | S8 H12 | S8-S10 PolarHBondContact O-N 2.86Å; S10-H12 VanDerWaalsContact OG-NE2 3.08Å; S10-H12 PolarHBondContact OG-NE2 2.91Å; S10-H12 PolarHBondContact OG-CD2 2.89Å; S10-H12 PolarHBondContact O-N 2.95Å |
| 11 | S | 60.6 | Low | 62.7 | Low | 104 Ų | 104 | 133.6 Ų | 133.6 | 73% | 0.727 | 77% | 0.774 | S | S | * | * | | | trans | -76 | 68.8 | 169.9 | -62.8 | 0 | 0 | 0 | 0 | 108.3 | L9 Y13 | L9-S11 PolarHBondContact O-N 2.93Å; S11-Y13 PolarHBondContact O-N 2.9Å |
| 12 | H | 66.1 | Low | 63.6 | Low | 169 Ų | 169 | 132.7 Ų | 132.7 | 78% | 0.782 | 75% | 0.754 | S | S | * | * | | | trans | -72 | 71 | 156.5 | -70.5 | -53.9 | 0 | 0 | 0 | 107.8 | S10 S14 | S10-H12 VanDerWaalsContact OG-NE2 3.08Å; S10-H12 PolarHBondContact OG-NE2 2.91Å; S10-H12 PolarHBondContact OG-CD2 2.89Å; S10-H12 PolarHBondContact O-N 2.95Å; H12-S14 PolarHBondContact O-N 2.84Å; H12-S14 VanDerWaalsContact O-N 3.13Å |
| 13 | Y | 61.6 | Low | 64.9 | Low | 215 Ų | 215 | 134.2 Ų | 134.2 | 84% | 0.843 | 75% | 0.753 | S | S | * | * | | | trans | -85.7 | 82.1 | 166 | -150.5 | -96.1 | 0 | 0 | 0 | 107.3 | S11 | S11-Y13 PolarHBondContact O-N 2.9Š|
| 14 | S | 59.8 | Low | 65.8 | Low | 83 Ų | 83 | 136 Ų | 136 | 58% | 0.58 | 76% | 0.763 | S | S | * | * | | | trans | 42.7 | 112.4 | 145.6 | -53.5 | 0 | 0 | 0 | 0 | 116.2 | H12 S16 | H12-S14 PolarHBondContact O-N 2.84Å; H12-S14 VanDerWaalsContact O-N 3.13Å; S14-S16 PolarHBondContact O-N 3.13Å |
| 15 | D | 63.4 | Low | 66.6 | Low | 170 Ų | 170 | 140.3 Ų | 140.3 | 91% | 0.909 | 77% | 0.767 | S | S | * | * | | | trans | -53.1 | 83.7 | 152.5 | -79.5 | -49.1 | 0 | 0 | 0 | 108.7 | R17 | D15-R17 PolarHBondContact O-N 2.76Š|
| 16 | S | 60.3 | Low | 67 | Low | 103 Ų | 103 | 139.4 Ų | 139.4 | 72% | 0.72 | 76% | 0.763 | S | S | * | * | | | trans | -71.7 | 78.4 | 166.6 | 59.5 | 0 | 0 | 0 | 0 | 105.3 | S14 S18 | S14-S16 PolarHBondContact O-N 3.13Å; S16-S18 PolarHBondContact O-N 2.66Å |
| 17 | R | 66.7 | Low | 67.4 | Low | 231 Ų | 231 | 146 Ų | 146 | 87% | 0.872 | 77% | 0.773 | S | S | * | * | | | trans | -53.6 | 98.5 | 163.3 | -154.3 | 173.4 | -165.5 | 179.1 | 3.9 | 104.2 | D15 P19 | D15-R17 PolarHBondContact O-N 2.76Å; R17-P19 VanDerWaalsContact O-N 3.17Å |
| 18 | S | 63.9 | Low | 67.8 | Low | 98 Ų | 98 | 145.6 Ų | 145.6 | 69% | 0.685 | 77% | 0.765 | S | S | * | * | | | trans | -44.6 | 128 | 179.5 | -74.2 | 0 | 0 | 0 | 0 | 106.5 | S16 S20 | S16-S18 PolarHBondContact O-N 2.66Å; S18-S20 PolarHBondContact O-N 2.76Å |
| 19 | P | 67.4 | Low | 67.8 | Low | 115 Ų | 115 | 148.8 Ų | 148.8 | 75% | 0.747 | 77% | 0.767 | S | S | * | * | | | trans | -53.3 | 114.8 | -176.1 | 20.7 | -31.3 | 0 | 0 | 0 | 106.7 | R17 R21 | R17-P19 VanDerWaalsContact O-N 3.17Å; P19-R21 PolarHBondContact O-N 2.8Å; P19-R21 VanDerWaalsContact C-N 3.3Å |
| 20 | S | 70.3 | Confident | 67.9 | Low | 101 Ų | 101 | 145.1 Ų | 145.1 | 71% | 0.706 | 77% | 0.766 | S | S | * | * | | | trans | -59.6 | 103.7 | 175.4 | -59.1 | 0 | 0 | 0 | 0 | 104.8 | S18 L22 | S18-S20 PolarHBondContact O-N 2.76Å; S20-L22 VanDerWaalsContact C-N 3.35Å; S20-L22 PolarHBondContact O-N 2.83Å |
| 21 | R | 70.3 | Confident | 67.7 | Low | 233 Ų | 233 | 152.2 Ų | 152.2 | 88% | 0.879 | 78% | 0.78 | S | S | * | * | | | trans | -63.1 | 104.9 | -178.4 | -61.2 | -179.6 | 89.9 | -176.4 | 6.9 | 104.7 | P19 S23 | P19-R21 PolarHBondContact O-N 2.8Å; P19-R21 VanDerWaalsContact C-N 3.3Å; R21-S23 PolarHBondContact O-N 2.85Å |
| 22 | L | 74.9 | Confident | 67.9 | Low | 165 Ų | 165 | 156.7 Ų | 156.7 | 86% | 0.864 | 79% | 0.786 | S | S | * | * | P | Polyproline II helix | trans | -50.4 | 119.9 | 172.6 | -63.7 | 173.8 | 0 | 0 | 0 | 106 | S20 | S20-L22 VanDerWaalsContact C-N 3.35Å; S20-L22 PolarHBondContact O-N 2.83Å |
| 23 | S | 76.4 | Confident | 67.8 | Low | 105 Ų | 105 | 154.8 Ų | 154.8 | 73% | 0.734 | 79% | 0.787 | S | S | * | * | P | Polyproline II helix | trans | -51.2 | 138.8 | 175.4 | -63.8 | 0 | 0 | 0 | 0 | 108.2 | R21 K25 | R21-S23 PolarHBondContact O-N 2.85Å; S23-K25 PolarHBondContact O-N 3.11Å; S23-K25 VanDerWaalsContact O-N 3.11Å |
| 24 | P | 74.6 | Confident | 68 | Low | 128 Ų | 128 | 147.7 Ų | 147.7 | 83% | 0.831 | 78% | 0.779 | S | S | * | * | P | Polyproline II helix | trans | -48.5 | 125.8 | 175 | -26.8 | 34.2 | 0 | 0 | 0 | 109.6 | H26 | P24-H26 PolarHBondContact O-N 3.04Š|
| 25 | K | 78.6 | Confident | 68.2 | Low | 203 Ų | 203 | 148.4 Ų | 148.4 | 88% | 0.883 | 78% | 0.784 | S | S | * | * | P | Polyproline II helix | trans | -58 | 126.6 | 178.9 | -170.6 | 171.8 | -178.8 | 179.5 | 0 | 107.9 | S23 R27 | S23-K25 PolarHBondContact O-N 3.11Å; S23-K25 VanDerWaalsContact O-N 3.11Å; K25-R27 PolarHBondContact O-N 3.05Å |
| 26 | H | 73.3 | Confident | 68.2 | Low | 143 Ų | 143 | 150.1 Ų | 150.1 | 66% | 0.662 | 79% | 0.787 | S | S | * | * | P | Polyproline II helix | trans | -59.7 | 116.3 | 172.1 | -165.6 | -105.8 | 0 | 0 | 0 | 106.9 | P24 D28 | P24-H26 PolarHBondContact O-N 3.04Å; H26-D28 VanDerWaalsContact ND1-OD1 3.15Å; H26-D28 PolarHBondContact O-N 3.23Å; H26-D28 PolarHBondContact ND1-OD2 2.89Å; H26-D28 IonicContact ND1-OD2 3.29Å; H26-D28 PolarHBondContact ND1-OD1 3.24Å; H26-D28 IonicContact ND1-OD1 3.15Å; H26-D28 IonicContact CE1-OD1 3.55Å |
| 27 | R | 76 | Confident | 68.4 | Low | 236 Ų | 236 | 156.3 Ų | 156.3 | 89% | 0.891 | 79% | 0.794 | S | S | * | * | | | trans | -76.3 | 84.1 | 170.2 | -174.5 | -177.6 | -174.9 | 171.5 | 4.8 | 105.5 | K25 | K25-R27 PolarHBondContact O-N 3.05Š|
| 28 | D | 72.8 | Confident | 68.3 | Low | 107 Ų | 107 | 150.4 Ų | 150.4 | 57% | 0.572 | 79% | 0.788 | S | S | * | * | | | trans | -57.4 | 164.4 | 162 | -77 | -65.5 | 0 | 0 | 0 | 109.3 | H26 | H26-D28 VanDerWaalsContact ND1-OD1 3.15Å; H26-D28 PolarHBondContact O-N 3.23Å; H26-D28 PolarHBondContact ND1-OD2 2.89Å; H26-D28 IonicContact ND1-OD2 3.29Å; H26-D28 PolarHBondContact ND1-OD1 3.24Å; H26-D28 IonicContact ND1-OD1 3.15Å; H26-D28 IonicContact CE1-OD1 3.55Å |
| 29 | E | 62.7 | Low | 68.3 | Low | 183 Ų | 183 | 152 Ų | 152 | 86% | 0.855 | 80% | 0.8 | S | S | * | * | | | trans | 92.9 | 80.7 | -179.3 | -47.5 | -178.7 | -125.5 | 0 | 0 | 112.9 | R31 | E29-R31 PolarHBondContact O-N 2.75Š|
| 30 | G | 61.9 | Low | 67.7 | Low | 75 Ų | 75 | 149.6 Ų | 149.6 | 77% | 0.773 | 80% | 0.796 | S | S | * | * | | | trans | -46.2 | 124.4 | 165.7 | 0 | 0 | 0 | 0 | 0 | 111.9 | K32 | G30-K32 PolarHBondContact O-N 3.11Å; G30-K32 VanDerWaalsContact O-N 3.11Å |
| 31 | R | 60.4 | Low | 67.5 | Low | 229 Ų | 229 | 150.9 Ų | 150.9 | 86% | 0.864 | 81% | 0.805 | S | S | * | * | | | trans | -72.1 | 95.5 | 141.2 | -85.1 | -178.8 | 171.5 | -98.6 | -0.2 | 106.6 | E29 T33 | E29-R31 PolarHBondContact O-N 2.75Å; R31-T33 HydrophobicContact CB-CG2 4.35Å; R31-T33 PolarHBondContact O-N 2.98Å |
| 32 | K | 64.3 | Low | 67.1 | Low | 198 Ų | 198 | 151.4 Ų | 151.4 | 86% | 0.861 | 81% | 0.807 | S | S | * | * | | | trans | -52.6 | 101.9 | 143.8 | -70.8 | 174 | -178.7 | -83.8 | 0 | 104.5 | G30 G34 | G30-K32 PolarHBondContact O-N 3.11Å; G30-K32 VanDerWaalsContact O-N 3.11Å; K32-G34 PolarHBondContact O-N 2.98Å |
| 33 | T | 64.9 | Low | 66.6 | Low | 130 Ų | 130 | 148.8 Ų | 148.8 | 80% | 0.798 | 80% | 0.802 | S | S | * | * | | | trans | -72.8 | 65.5 | 169 | 53.6 | 0 | 0 | 0 | 0 | 107.3 | R31 S35 | R31-T33 HydrophobicContact CB-CG2 4.35Å; R31-T33 PolarHBondContact O-N 2.98Å; T33-S35 VanDerWaalsContact O-N 3.1Å; T33-S35 VanDerWaalsContact C-N 3.31Å; T33-S35 PolarHBondContact O-N 3.1Å |
| 34 | G | 65.5 | Low | 65.7 | Low | 66 Ų | 66 | 149.6 Ų | 149.6 | 68% | 0.68 | 81% | 0.805 | S | S | * | * | | | trans | -72.3 | 91.6 | 164.9 | 0 | 0 | 0 | 0 | 0 | 107.3 | K32 | K32-G34 PolarHBondContact O-N 2.98Š|
| 35 | S | 62.7 | Low | 65 | Low | 98 Ų | 98 | 148.8 Ų | 148.8 | 69% | 0.685 | 80% | 0.802 | S | S | * | * | | | trans | -151.3 | 97.6 | 150.2 | -86.4 | 0 | 0 | 0 | 0 | 106.3 | T33 R37 | T33-S35 VanDerWaalsContact O-N 3.1Å; T33-S35 VanDerWaalsContact C-N 3.31Å; T33-S35 PolarHBondContact O-N 3.1Å; S35-R37 PolarHBondContact O-N 3.24Å; S35-R37 VanDerWaalsContact C-N 3.29Å |
| 36 | Q | 64.7 | Low | 63.9 | Low | 205 Ų | 205 | 144.6 Ų | 144.6 | 96% | 0.958 | 80% | 0.796 | S | S | * | * | | | trans | -53.7 | 103.2 | 154 | -78.1 | 167.1 | -90.8 | 0 | 0 | 106.2 | S38 | Q36-S38 PolarHBondContact O-N 2.94Š|
| 37 | R | 65.1 | Low | 63.4 | Low | 233 Ų | 233 | 143.3 Ų | 143.3 | 88% | 0.879 | 80% | 0.803 | S | S | * | * | | | trans | -76.4 | 111.9 | 173.3 | -67.5 | 177.5 | 80.3 | -159.8 | 5 | 106.3 | S35 | S35-R37 PolarHBondContact O-N 3.24Å; S35-R37 VanDerWaalsContact C-N 3.29Å |
| 38 | S | 62.7 | Low | 62.7 | Low | 107 Ų | 107 | 135.8 Ų | 135.8 | 75% | 0.748 | 80% | 0.799 | S | S | * | * | | | trans | -47.2 | 142.2 | 173.7 | 55.7 | 0 | 0 | 0 | 0 | 111.5 | Q36 G40 | Q36-S38 PolarHBondContact O-N 2.94Å; S38-G40 PolarHBondContact O-N 2.89Å |
| 39 | S | 65.3 | Low | 62 | Low | 132 Ų | 132 | 134.3 Ų | 134.3 | 92% | 0.923 | 81% | 0.809 | S | S | * | * | | | trans | -55 | 95.7 | 170.4 | 47.7 | 0 | 0 | 0 | 0 | 111.1 | | |
| 40 | G | 54.3 | Low | 62.2 | Low | 65 Ų | 65 | 131.4 Ų | 131.4 | 67% | 0.67 | 81% | 0.809 | S | S | * | * | | | trans | -137.6 | 98.3 | 169.8 | 0 | 0 | 0 | 0 | 0 | 108.1 | S38 R42 | S38-G40 PolarHBondContact O-N 2.89Å; G40-R42 PolarHBondContact O-N 3.25Å |
| 41 | S | 65.6 | Low | 62.5 | Low | 128 Ų | 128 | 130.6 Ų | 130.6 | 90% | 0.895 | 80% | 0.801 | S | S | * | * | | | trans | -64.8 | 114.5 | 174.2 | 41.9 | 0 | 0 | 0 | 0 | 110 | | |
| 42 | R | 62.5 | Low | 63 | Low | 244 Ų | 244 | 131.4 Ų | 131.4 | 92% | 0.921 | 80% | 0.804 | S | S | * | * | | | trans | -145.6 | 117.7 | 158.8 | -112.9 | 175.5 | 161 | -142.5 | -3.7 | 106.9 | G40 | G40-R42 PolarHBondContact O-N 3.25Š|
| 43 | S | 65.1 | Low | 63.2 | Low | 109 Ų | 109 | 125.3 Ų | 125.3 | 76% | 0.762 | 80% | 0.797 | S | S | * | * | | | trans | -45.8 | 135.4 | -175.6 | -50.2 | 0 | 0 | 0 | 0 | 112.3 | S45 | S43-S45 PolarHBondContact O-N 3.16Å; S43-S45 VanDerWaalsContact O-N 3.16Å |
| 44 | P | 56.9 | Low | 63.5 | Low | 123 Ų | 123 | 124.3 Ų | 124.3 | 80% | 0.799 | 80% | 0.796 | S | S | * | * | | | trans | -79.5 | 102.1 | 169.9 | 32 | -27.3 | 0 | 0 | 0 | 107.7 | | |
| 45 | S | 60.8 | Low | 63.7 | Low | 110 Ų | 110 | 126.8 Ų | 126.8 | 77% | 0.769 | 80% | 0.8 | S | S | * | * | | | trans | -125.6 | 95.3 | 157.4 | -67.2 | 0 | 0 | 0 | 0 | 109.5 | S43 | S43-S45 PolarHBondContact O-N 3.16Å; S43-S45 VanDerWaalsContact O-N 3.16Å |
| 46 | P | 54.7 | Low | 64.3 | Low | 115 Ų | 115 | 130.2 Ų | 130.2 | 75% | 0.747 | 81% | 0.805 | S | S | * | * | | | trans | -103.5 | 106.2 | 142.9 | 28.3 | -14.9 | 0 | 0 | 0 | 107.6 | G48 | P46-G48 PolarHBondContact O-N 2.8Š|
| 47 | S | 62.4 | Low | 64.6 | Low | 116 Ų | 116 | 131.3 Ų | 131.3 | 81% | 0.811 | 80% | 0.8 | S | S | * | * | | | trans | -37.8 | 127.2 | 160.7 | -42.1 | 0 | 0 | 0 | 0 | 111.4 | G49 | S47-G49 PolarHBondContact O-N 2.96Š|
| 48 | G | 60.8 | Low | 64.6 | Low | 78 Ų | 78 | 127.1 Ų | 127.1 | 80% | 0.804 | 80% | 0.796 | S | S | * | * | | | trans | 48.9 | 53.1 | 145.4 | 0 | 0 | 0 | 0 | 0 | 117.8 | P46 S50 | P46-G48 PolarHBondContact O-N 2.8Å; G48-S50 VanDerWaalsContact C-N 3.34Å; G48-S50 PolarHBondContact O-N 3.01Å |
| 49 | G | 59.1 | Low | 64.6 | Low | 76 Ų | 76 | 125.8 Ų | 125.8 | 78% | 0.784 | 80% | 0.799 | S | S | * | * | | | trans | -79.2 | 76.1 | 170.3 | 0 | 0 | 0 | 0 | 0 | 112.6 | S47 G51 | S47-G49 PolarHBondContact O-N 2.96Å; G49-G51 PolarHBondContact O-N 3.1Å |
| 50 | S | 65.8 | Low | 64.4 | Low | 122 Ų | 122 | 122.8 Ų | 122.8 | 85% | 0.853 | 79% | 0.788 | S | S | * | * | | | trans | -72.2 | 56.6 | 158.4 | -61 | 0 | 0 | 0 | 0 | 109.4 | G48 | G48-S50 VanDerWaalsContact C-N 3.34Å; G48-S50 PolarHBondContact O-N 3.01Å |
| 51 | G | 69.4 | Low | 64.8 | Low | 59 Ų | 59 | 125.7 Ų | 125.7 | 61% | 0.608 | 80% | 0.798 | S | S | * | * | | | trans | -92.6 | 9.7 | -166.1 | 0 | 0 | 0 | 0 | 0 | 115.1 | G49 | G49-G51 PolarHBondContact O-N 3.1Š|
| 52 | W | 70 | Confident | 64.6 | Low | 245 Ų | 245 | 122 Ų | 122 | 93% | 0.928 | 78% | 0.78 | S | S | * | * | S | Bend | trans | -128.2 | 95.1 | 170.3 | -60.1 | 92.4 | 0 | 0 | 0 | 105.9 | S54 | W52-S54 PolarHBondContact O-N 3.31Š|
| 53 | G | 69.9 | Low | 64.5 | Low | 70 Ų | 70 | 119.3 Ų | 119.3 | 72% | 0.722 | 78% | 0.778 | S | S | * | * | | | trans | -45.9 | 133.7 | 176.6 | 0 | 0 | 0 | 0 | 0 | 109.6 | | |
| 54 | S | 69.4 | Low | 64.5 | Low | 109 Ų | 109 | 124.1 Ų | 124.1 | 76% | 0.762 | 78% | 0.78 | S | S | * | * | | | trans | -52.3 | 130.1 | 166.4 | -63.9 | 0 | 0 | 0 | 0 | 107.3 | W52 Q56 | W52-S54 PolarHBondContact O-N 3.31Å; S54-Q56 PolarHBondContact O-N 2.86Å; S54-Q56 VanDerWaalsContact O-N 3.1Å |
| 55 | P | 71.1 | Confident | 64.6 | Low | 119 Ų | 119 | 123.1 Ų | 123.1 | 77% | 0.773 | 78% | 0.776 | S | S | * | * | | | trans | -51.9 | 128.5 | 172.9 | 20 | -29.5 | 0 | 0 | 0 | 107.2 | R57 | P55-R57 PolarHBondContact O-N 3.06Š|
| 56 | Q | 74.9 | Confident | 64.6 | Low | 169 Ų | 169 | 122.4 Ų | 122.4 | 79% | 0.79 | 79% | 0.786 | S | S | * | * | | | trans | -44.6 | 119.6 | 179.4 | 179.9 | 172.8 | -53.8 | 0 | 0 | 107.6 | S54 N58 | S54-Q56 PolarHBondContact O-N 2.86Å; S54-Q56 VanDerWaalsContact O-N 3.1Å; Q56-N58 VanDerWaalsContact C-N 3.27Å; Q56-N58 PolarHBondContact O-N 3.19Å |
| 57 | R | 71.6 | Confident | 64.8 | Low | 228 Ų | 228 | 120.3 Ų | 120.3 | 86% | 0.86 | 78% | 0.778 | S | S | * | * | | | trans | -61.1 | 101.3 | 171.5 | -67.6 | 178.9 | 179.8 | -93 | 0.2 | 105.1 | P55 G59 | P55-R57 PolarHBondContact O-N 3.06Å; R57-G59 PolarHBondContact O-N 3.14Å; R57-G59 VanDerWaalsContact O-N 3.14Å |
| 58 | N | 64.1 | Low | 64.5 | Low | 146 Ų | 146 | 122.8 Ų | 122.8 | 78% | 0.781 | 78% | 0.776 | S | S | * | * | | | trans | -48.5 | 125.2 | 171.3 | -92.2 | -24.6 | 0 | 0 | 0 | 107.1 | Q56 G60 | Q56-N58 VanDerWaalsContact C-N 3.27Å; Q56-N58 PolarHBondContact O-N 3.19Å; N58-G60 PolarHBondContact O-N 3.37Å |
| 59 | G | 62.6 | Low | 64.5 | Low | 79 Ų | 79 | 123.6 Ų | 123.6 | 81% | 0.814 | 79% | 0.785 | S | S | * | * | S | Bend | trans | -47.7 | 106.2 | -166.5 | 0 | 0 | 0 | 0 | 0 | 112.7 | R57 | R57-G59 PolarHBondContact O-N 3.14Å; R57-G59 VanDerWaalsContact O-N 3.14Å |
| 60 | G | 61.9 | Low | 64.6 | Low | 68 Ų | 68 | 122.8 Ų | 122.8 | 70% | 0.701 | 78% | 0.777 | S | S | * | * | | | trans | -122.8 | 24.8 | 168.7 | 0 | 0 | 0 | 0 | 0 | 111.9 | N58 G62 | N58-G60 PolarHBondContact O-N 3.37Å; G60-G62 VanDerWaalsContact O-N 3.07Å; G60-G62 PolarHBondContact O-N 3.07Å; G60-G62 VanDerWaalsContact C-N 3.28Å |
| 61 | S | 62.6 | Low | 64.5 | Low | 126 Ų | 126 | 128.4 Ų | 128.4 | 88% | 0.881 | 78% | 0.779 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.3 | 84.6 | 165.8 | 59.1 | 0 | 0 | 0 | 0 | 108.3 | | |
| 62 | G | 62.1 | Low | 64.2 | Low | 50 Ų | 50 | 131.8 Ų | 131.8 | 52% | 0.515 | 79% | 0.79 | S | S | . | * | T | Hydrogen-bonded Turn | trans | 179.6 | 9.7 | -179.3 | 0 | 0 | 0 | 0 | 0 | 117.7 | G60 R64 | G60-G62 VanDerWaalsContact O-N 3.07Å; G60-G62 PolarHBondContact O-N 3.07Å; G60-G62 VanDerWaalsContact C-N 3.28Å; G62-R64 PolarHBondContact O-N 3.19Å |
| 63 | Q | 58.8 | Low | 63.7 | Low | 189 Ų | 189 | 123.3 Ų | 123.3 | 88% | 0.883 | 78% | 0.78 | S | S | * | * | | | trans | -79.4 | 78.3 | 158.1 | -64.3 | -55.9 | -34.2 | 0 | 0 | 107.2 | S65 | Q63-S65 PolarHBondContact O-N 3.46Š|
| 64 | R | 64.8 | Low | 63.4 | Low | 209 Ų | 209 | 125.9 Ų | 125.9 | 79% | 0.789 | 79% | 0.786 | S | S | * | * | | | trans | -48 | 132.6 | 164.7 | -76 | 173.6 | 170.8 | -94.4 | -1.3 | 107.2 | G62 | G62-R64 PolarHBondContact O-N 3.19Š|
| 65 | S | 59.9 | Low | 62.6 | Low | 102 Ų | 102 | 125.1 Ų | 125.1 | 71% | 0.713 | 79% | 0.786 | S | S | * | * | | | trans | -18 | 129 | 165.9 | -45.7 | 0 | 0 | 0 | 0 | 113.1 | Q63 A67 | Q63-S65 PolarHBondContact O-N 3.46Å; S65-A67 PolarHBondContact O-N 2.78Å |
| 66 | G | 60.1 | Low | 62 | Low | 95 Ų | 95 | 127.6 Ų | 127.6 | 98% | 0.979 | 79% | 0.787 | S | S | * | * | S | Bend | trans | -58 | 82.6 | 173.7 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 67 | A | 59.1 | Low | 61.5 | Low | 71 Ų | 71 | 124.3 Ų | 124.3 | 59% | 0.587 | 78% | 0.783 | S | S | * | * | | | trans | -152.1 | 45 | 178.7 | 0 | 0 | 0 | 0 | 0 | 110.9 | S65 | S65-A67 PolarHBondContact O-N 2.78Š|
| 68 | H | 57.7 | Low | 61.2 | Low | 168 Ų | 168 | 118.6 Ų | 118.6 | 78% | 0.778 | 78% | 0.775 | S | S | * | * | | | trans | -130.1 | 57.4 | 161 | -61.8 | -56 | 0 | 0 | 0 | 109.9 | G70 | H68-G70 PolarHBondContact O-N 3.13Š|
| 69 | G | 59.8 | Low | 61 | Low | 95 Ų | 95 | 116.1 Ų | 116.1 | 98% | 0.979 | 77% | 0.768 | S | S | * | * | | | trans | -71.5 | 59.7 | 152.9 | 0 | 0 | 0 | 0 | 0 | 109.8 | | |
| 70 | G | 61.1 | Low | 60.8 | Low | 60 Ų | 60 | 117.7 Ų | 117.7 | 62% | 0.619 | 76% | 0.757 | S | S | * | * | | | trans | -107 | 108.6 | 171.9 | 0 | 0 | 0 | 0 | 0 | 107.4 | H68 | H68-G70 PolarHBondContact O-N 3.13Š|
| 71 | R | 64.6 | Low | 60.6 | Low | 240 Ų | 240 | 120.4 Ų | 120.4 | 91% | 0.906 | 76% | 0.76 | S | S | * | * | | | trans | -33.7 | 127.4 | 171.5 | -89.8 | 169.7 | 150.2 | -126.4 | -0.3 | 110.3 | G73 | R71-G73 PolarHBondContact O-N 2.93Š|
| 72 | P | 62.1 | Low | 60.3 | Low | 129 Ų | 129 | 123.7 Ų | 123.7 | 84% | 0.838 | 75% | 0.753 | S | S | * | * | | | trans | -57.4 | 116.8 | 165.3 | 23 | -29.2 | 0 | 0 | 0 | 107.2 | S74 | P72-S74 PolarHBondContact O-N 3.07Š|
| 73 | G | 60.2 | Low | 60.1 | Low | 68 Ų | 68 | 125.9 Ų | 125.9 | 70% | 0.701 | 76% | 0.757 | S | S | * | * | | | trans | -52.8 | 137.5 | 174.9 | 0 | 0 | 0 | 0 | 0 | 109.2 | R71 A75 | R71-G73 PolarHBondContact O-N 2.93Å; G73-A75 PolarHBondContact O-N 2.97Å |
| 74 | S | 62.6 | Low | 59.8 | Low | 123 Ų | 123 | 123.9 Ų | 123.9 | 86% | 0.86 | 75% | 0.751 | S | S | * | * | | | trans | -29.2 | 101.8 | -179.2 | -52.8 | 0 | 0 | 0 | 0 | 113 | P72 H76 | P72-S74 PolarHBondContact O-N 3.07Å; S74-H76 PolarHBondContact O-N 2.98Å |
| 75 | A | 52.9 | Low | 59.1 | Low | 93 Ų | 93 | 124.3 Ų | 124.3 | 77% | 0.769 | 75% | 0.753 | S | S | * | * | | | trans | -62.6 | 106.5 | 165.7 | 0 | 0 | 0 | 0 | 0 | 107.2 | G73 S77 | G73-A75 PolarHBondContact O-N 2.97Å; A75-S77 PolarHBondContact O-N 3.46Å |
| 76 | H | 59.3 | Low | 58.9 | Low | 171 Ų | 171 | 127.6 Ų | 127.6 | 79% | 0.792 | 76% | 0.755 | S | S | * | * | | | trans | -4.5 | 87.4 | 159.8 | -156.2 | 64.1 | 0 | 0 | 0 | 114.1 | S74 | S74-H76 PolarHBondContact O-N 2.98Š|
| 77 | S | 63.4 | Low | 58.8 | Low | 100 Ų | 100 | 127.6 Ų | 127.6 | 70% | 0.699 | 75% | 0.745 | S | S | * | * | P | Polyproline II helix | trans | -69.3 | 135.5 | 157.4 | -61.2 | 0 | 0 | 0 | 0 | 106.8 | A75 | A75-S77 PolarHBondContact O-N 3.46Š|
| 78 | P | 65 | Low | 58.4 | Low | 108 Ų | 108 | 133.3 Ų | 133.3 | 70% | 0.701 | 76% | 0.76 | S | S | * | * | P | Polyproline II helix | trans | -56.1 | 138.3 | 174.4 | 24.1 | -31.6 | 0 | 0 | 0 | 108.3 | D80 | P78-D80 PolarHBondContact O-N 3.39Š|
| 79 | P | 59.7 | Low | 58.2 | Low | 95 Ų | 95 | 127.8 Ų | 127.8 | 62% | 0.617 | 75% | 0.749 | S | S | * | * | P | Polyproline II helix | trans | -61.1 | 119.9 | -179.5 | 24.3 | -31.7 | 0 | 0 | 0 | 108.8 | V81 | P79-V81 PolarHBondContact O-N 2.93Š|
| 80 | D | 60.2 | Low | 57.9 | Low | 111 Ų | 111 | 129 Ų | 129 | 59% | 0.594 | 74% | 0.742 | S | S | * | * | P | Polyproline II helix | trans | -59.1 | 122 | 168 | -154.9 | -43.4 | 0 | 0 | 0 | 106.7 | P78 R82 T83 | P78-D80 PolarHBondContact O-N 3.39Å; D80-R82 PolarHBondContact O-N 2.97Å; D80-T83 PolarHBondContact O-N 2.96Å; D80-T83 PolarHBondContact O-OG1 3.35Å; D80-T83 VanDerWaalsContact O-OG1 3.13Å |
| 81 | V | 56.1 | Low | 57.5 | Low | 125 Ų | 125 | 138.1 Ų | 138.1 | 76% | 0.758 | 76% | 0.758 | S | S | * | * | G | 310 helix | trans | -55.1 | -13.5 | -168 | -171.3 | 0 | 0 | 0 | 0 | 112.4 | P79 T83 | P79-V81 PolarHBondContact O-N 2.93Å; V81-T83 VanDerWaalsContact C-N 3.32Å; V81-T83 PolarHBondContact O-N 2.91Å |
| 82 | R | 57.8 | Low | 56.7 | Low | 195 Ų | 195 | 131.8 Ų | 131.8 | 74% | 0.736 | 76% | 0.757 | S | S | * | * | G | 310 helix | trans | -71 | -19 | 174.9 | -60.4 | -177.8 | 175.9 | -174.8 | -0.6 | 114.5 | D80 F86 | D80-R82 PolarHBondContact O-N 2.97Å; R82-F86 WeakPolarHBondContact O-CD2 3.48Å; R82-F86 WeakPolarHBondContact O-CE2 3.35Å |
| 83 | T | 56.5 | Low | 56 | Low | 97 Ų | 97 | 130.8 Ų | 130.8 | 60% | 0.595 | 76% | 0.76 | S | S | * | * | G | 310 helix | trans | -83.2 | -20.6 | -173.2 | -44.2 | 0 | 0 | 0 | 0 | 113.2 | D80 V81 R85 | D80-T83 PolarHBondContact O-N 2.96Å; D80-T83 PolarHBondContact O-OG1 3.35Å; D80-T83 VanDerWaalsContact O-OG1 3.13Å; V81-T83 VanDerWaalsContact C-N 3.32Å; V81-T83 PolarHBondContact O-N 2.91Å; T83-R85 VanDerWaalsContact C-N 3.29Å; T83-R85 PolarHBondContact O-N 2.7Å |
| 84 | L | 53 | Low | 55 | Low | 147 Ų | 147 | 131.1 Ų | 131.1 | 77% | 0.77 | 76% | 0.763 | S | S | * | * | G | 310 helix | trans | -72 | -18.8 | -179.5 | -75 | 170 | 0 | 0 | 0 | 113.9 | | |
| 85 | R | 50.4 | Low | 53.8 | Low | 218 Ų | 218 | 131.7 Ų | 131.7 | 82% | 0.823 | 77% | 0.765 | S | S | * | * | G | 310 helix | trans | -84.1 | -18.4 | -176.6 | -161.6 | -176 | 177.9 | -170.3 | 0.6 | 114.1 | T83 | T83-R85 VanDerWaalsContact C-N 3.29Å; T83-R85 PolarHBondContact O-N 2.7Å |
| 86 | F | 55.5 | Low | 53.5 | Low | 171 Ų | 171 | 131 Ų | 131 | 75% | 0.75 | 76% | 0.76 | S | S | * | * | S | Bend | trans | -96.1 | -3.9 | -171.5 | -67.4 | -78.8 | 0 | 0 | 0 | 114.6 | R82 E88 | R82-F86 WeakPolarHBondContact O-CD2 3.48Å; R82-F86 WeakPolarHBondContact O-CE2 3.35Å; F86-E88 VanDerWaalsContact C-N 3.32Å; F86-E88 PolarHBondContact O-N 3.49Å |
| 87 | A | 57 | Low | 52.9 | Low | 94 Ų | 94 | 129.3 Ų | 129.3 | 78% | 0.777 | 76% | 0.761 | S | S | * | * | S | Bend | trans | -88.7 | 8.7 | -179 | 0 | 0 | 0 | 0 | 0 | 114 | | |
| 88 | E | 52 | Low | 52 | Low | 191 Ų | 191 | 136 Ų | 136 | 89% | 0.893 | 77% | 0.771 | S | S | * | * | S | Bend | trans | -101.2 | 42.1 | 179.8 | -156.3 | -175.6 | 154.8 | 0 | 0 | 113.4 | F86 | F86-E88 VanDerWaalsContact C-N 3.32Å; F86-E88 PolarHBondContact O-N 3.49Å |
| 89 | G | 53 | Low | 50.8 | Low | 53 Ų | 53 | 134.4 Ų | 134.4 | 55% | 0.546 | 78% | 0.775 | S | S | . | * | | | trans | 147.9 | 108.2 | 164.5 | 0 | 0 | 0 | 0 | 0 | 114 | | |
| 90 | S | 54.1 | Low | 50.3 | Low | 121 Ų | 121 | 142 Ų | 142 | 85% | 0.846 | 79% | 0.791 | S | S | * | * | | | | 168.6 | 106.9 | 118.1 | -75.1 | 0 | 0 | 0 | 0 | 110.9 | | |
| 91 | R | 51.4 | Low | 49.4 | Very low | 250 Ų | 250 | 141.6 Ų | 141.6 | 94% | 0.943 | 80% | 0.803 | S | S | * | * | | | trans | 8.8 | 139.3 | 148.1 | -61.1 | 174.6 | -178.3 | 156.5 | 0.8 | 120 | | |
| 92 | A | 49.3 | Very low | 49 | Very low | 108 Ų | 108 | 139.6 Ų | 139.6 | 89% | 0.893 | 81% | 0.807 | S | S | * | * | | | trans | -51.2 | 140.8 | 173.2 | 0 | 0 | 0 | 0 | 0 | 116.4 | | |
| 93 | A | 46.1 | Very low | 48.7 | Very low | 108 Ų | 108 | 141.5 Ų | 141.5 | 89% | 0.893 | 82% | 0.815 | S | S | * | * | | | trans | -159.1 | 131.9 | 148.4 | 0 | 0 | 0 | 0 | 0 | 105.1 | | |
| 94 | G | 40.3 | Very low | 48.4 | Very low | 74 Ų | 74 | 146.1 Ų | 146.1 | 76% | 0.763 | 83% | 0.829 | S | S | * | * | | | cis | 144.3 | 117.7 | 19.2 | 0 | 0 | 0 | 0 | 0 | 105.8 | | |
| 95 | C | 37.7 | Very low | 48.2 | Very low | 135 Ų | 135 | 150.2 Ų | 150.2 | 91% | 0.912 | 84% | 0.835 | S | S | * | * | | | trans | 65.9 | 129.3 | 146.4 | -138.2 | 0 | 0 | 0 | 0 | 122.7 | | |
| 96 | A | 44.8 | Very low | 48 | Very low | 80 Ų | 80 | 143.3 Ų | 143.3 | 66% | 0.661 | 83% | 0.831 | S | S | * | * | | | trans | 96.3 | 108.4 | 133.1 | 0 | 0 | 0 | 0 | 0 | 121.8 | | |
| 97 | V | 48.4 | Very low | 47.6 | Very low | 134 Ų | 134 | 147.2 Ų | 147.2 | 81% | 0.812 | 84% | 0.841 | S | S | * | * | | | trans | -17.4 | 137.4 | 136.3 | 141.5 | 0 | 0 | 0 | 0 | 116.4 | | |
| 98 | R | 43.6 | Very low | 46.9 | Very low | 240 Ų | 240 | 146.6 Ų | 146.6 | 91% | 0.906 | 84% | 0.843 | S | S | * | * | | | trans | 167.2 | 140 | 145.5 | -93.6 | 171.5 | -107.1 | -136 | 6.7 | 106.8 | | |
| 99 | G | 40.4 | Very low | 46.8 | Very low | 76 Ų | 76 | 152.9 Ų | 152.9 | 78% | 0.784 | 86% | 0.859 | S | S | * | * | | | cis | 169.6 | 142.3 | 7.3 | 0 | 0 | 0 | 0 | 0 | 107.5 | | |
| 100 | R | 48.2 | Very low | 46.5 | Very low | 255 Ų | 255 | 157.9 Ų | 157.9 | 96% | 0.962 | 87% | 0.874 | S | S | * | * | | | trans | -32.4 | 132.3 | 165.2 | 179 | -175.6 | -170.3 | -126.6 | 8.1 | 115.7 | | |
| 101 | A | 42.6 | Very low | 46.1 | Very low | 102 Ų | 102 | 159.8 Ų | 159.8 | 84% | 0.843 | 88% | 0.876 | S | S | * | * | | | trans | 155.3 | 119.7 | 130.4 | 0 | 0 | 0 | 0 | 0 | 112.9 | | |
| 102 | G | 46.1 | Very low | 45.8 | Very low | 82 Ų | 82 | 154.8 Ų | 154.8 | 85% | 0.845 | 87% | 0.872 | S | S | * | * | | | trans | -152.1 | 84.6 | 167.1 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 103 | R | 51.8 | Low | 45.6 | Very low | 236 Ų | 236 | 157.5 Ų | 157.5 | 89% | 0.891 | 87% | 0.871 | S | S | * | * | | | trans | -82.4 | 124.5 | 168.2 | -81.7 | 179.1 | 168.4 | -123.7 | 2.5 | 109.3 | | |
| 104 | Q | 50.2 | Low | 45.6 | Very low | 193 Ų | 193 | 160.6 Ų | 160.6 | 90% | 0.902 | 87% | 0.87 | S | S | * | * | | | trans | -150.1 | 97.5 | 156.5 | -94.9 | 177.2 | -0 | 0 | 0 | 106.5 | | |
| 105 | R | 49.6 | Very low | 45.9 | Very low | 234 Ų | 234 | 166.4 Ų | 166.4 | 88% | 0.883 | 88% | 0.877 | S | S | * | * | | | | 55.5 | 117.7 | 85 | -70.1 | -167.8 | -175 | -107 | 6.3 | 115.4 | | |
| 106 | G | 46.1 | Very low | 46.5 | Very low | 73 Ų | 73 | 168.6 Ų | 168.6 | 75% | 0.753 | 87% | 0.874 | S | S | * | * | | | trans | 164.6 | 78.4 | 158.9 | 0 | 0 | 0 | 0 | 0 | 111.6 | | |
| 107 | R | 46 | Very low | 46.7 | Very low | 253 Ų | 253 | 175.5 Ų | 175.5 | 96% | 0.955 | 89% | 0.891 | S | S | * | * | | | | 53.8 | 102.5 | 103.3 | -67.3 | -164.7 | -176 | -159.3 | 2.8 | 115.1 | | |
| 108 | G | 44 | Very low | 46.5 | Very low | 80 Ų | 80 | 178.9 Ų | 178.9 | 83% | 0.825 | 90% | 0.897 | S | S | * | * | | | trans | -126.1 | 131.3 | 157.3 | 0 | 0 | 0 | 0 | 0 | 109.1 | | |
| 109 | R | 49.5 | Very low | 46.8 | Very low | 323 Ų | 323 | 173.4 Ų | 173.4 | 100% | 1.219 | 90% | 0.896 | S | S | * | * | | | trans | -125.4 | 0 | 160 | -84.8 | -173.1 | 177.9 | -115.6 | 1.7 | 106.2 | | |