| 1 | M | 60.4 | Low | 64.7 | Low | 242 Ų | 242 | 161.4 Ų | 161.4 | 100% | 1.192 | 82% | 0.819 | S | S | * | * | | | | 0 | 121.1 | 0 | -70.1 | -171.5 | -86.1 | 0 | 0 | 107.6 | | |
| 2 | A | 68.1 | Low | 64.3 | Low | 107 Ų | 107 | 157.3 Ų | 157.3 | 88% | 0.884 | 82% | 0.816 | S | S | * | * | | | trans | -73.4 | 132.3 | -173.8 | 0 | 0 | 0 | 0 | 0 | 110.5 | E4 | A2-E4 PolarHBondContact O-N 2.71Š|
| 3 | Q | 66.4 | Low | 64.2 | Low | 190 Ų | 190 | 157.1 Ų | 157.1 | 89% | 0.888 | 82% | 0.815 | S | S | * | * | | | trans | -82.2 | 112.8 | 172 | -65.7 | -162 | -1 | 0 | 0 | 108.8 | K5 | Q3-K5 PolarHBondContact O-N 3.36Š|
| 4 | E | 61.6 | Low | 63.2 | Low | 177 Ų | 177 | 153.6 Ų | 153.6 | 83% | 0.827 | 81% | 0.807 | S | S | * | * | | | trans | -61.3 | 116.1 | 172.6 | -175.1 | -173.2 | 166.4 | 0 | 0 | 109.9 | A2 M6 | A2-E4 PolarHBondContact O-N 2.71Å; E4-M6 PolarHBondContact O-N 3.03Å |
| 5 | K | 73.5 | Confident | 62.4 | Low | 189 Ų | 189 | 150.2 Ų | 150.2 | 82% | 0.822 | 80% | 0.802 | S | S | * | * | | | trans | -83 | 89.1 | 176.1 | -174.5 | 178.8 | 179.9 | 175.3 | 0 | 109.1 | Q3 K7 | Q3-K5 PolarHBondContact O-N 3.36Å; K5-K7 PolarHBondContact O-N 3.45Å |
| 6 | M | 68.9 | Low | 61.9 | Low | 143 Ų | 143 | 147.5 Ų | 147.5 | 70% | 0.704 | 80% | 0.798 | S | S | * | * | | | trans | -72.1 | 97.3 | 175.6 | -170 | -179.2 | -178.8 | 0 | 0 | 110.2 | E4 L8 | E4-M6 PolarHBondContact O-N 3.03Å; M6-L8 HydrophobicContact CE-CD1 3.63Å; M6-L8 HydrophobicContact CE-CG 4.09Å; M6-L8 HydrophobicContact CG-CD1 4.18Å; M6-L8 PolarHBondContact O-N 3.48Å; M6-L8 VanDerWaalsContact O-N 3.09Å; M6-L8 HydrophobicContact SD-CD1 3.85Å |
| 7 | K | 64.8 | Low | 61 | Low | 191 Ų | 191 | 145.5 Ų | 145.5 | 83% | 0.83 | 79% | 0.792 | S | S | * | * | | | trans | -82 | 84.2 | 175 | -152.6 | -176.7 | -173.1 | -171.6 | 0 | 108.8 | K5 G9 | K5-K7 PolarHBondContact O-N 3.45Å; K7-G9 PolarHBondContact O-N 3.38Å; K7-G9 VanDerWaalsContact O-N 3.07Å |
| 8 | L | 65.1 | Low | 60.6 | Low | 97 Ų | 97 | 144.1 Ų | 144.1 | 51% | 0.508 | 79% | 0.789 | S | S | . | * | | | trans | -63.3 | 110.1 | 169.2 | -100.4 | 124.9 | 0 | 0 | 0 | 108.9 | M6 F10 | M6-L8 HydrophobicContact CE-CD1 3.63Å; M6-L8 HydrophobicContact CE-CG 4.09Å; M6-L8 HydrophobicContact CG-CD1 4.18Å; M6-L8 PolarHBondContact O-N 3.48Å; M6-L8 VanDerWaalsContact O-N 3.09Å; M6-L8 HydrophobicContact SD-CD1 3.85Å; L8-F10 HydrophobicContact CB-CD2 3.84Å; L8-F10 HydrophobicContact CB-CE2 3.48Å; L8-F10 VanDerWaalsContact CB-CE2 3.48Å; L8-F10 HydrophobicContact CB-CZ 4.11Å; L8-F10 HydrophobicContact CD2-CE1 4.11Å; L8-F10 HydrophobicContact CD2-CE2 3.94Å; L8-F10 HydrophobicContact CD2-CZ 3.65Å; L8-F10 HydrophobicContact CG-CE2 4.17Å; L8-F10 HydrophobicContact CG-CZ 4.33Å; L8-F10 PolarHBondContact O-N 2.87Å |
| 9 | G | 63.4 | Low | 60 | Low | 73 Ų | 73 | 140.7 Ų | 140.7 | 75% | 0.753 | 78% | 0.782 | S | S | * | * | | | trans | -71.1 | 76.2 | 170.1 | 0 | 0 | 0 | 0 | 0 | 110.2 | K7 K11 | K7-G9 PolarHBondContact O-N 3.38Å; K7-G9 VanDerWaalsContact O-N 3.07Å; G9-K11 VanDerWaalsContact C-N 3.32Å; G9-K11 PolarHBondContact O-N 2.99Å |
| 10 | F | 59.4 | Low | 59.7 | Low | 170 Ų | 170 | 141.9 Ų | 141.9 | 75% | 0.746 | 79% | 0.787 | S | S | * | * | | | trans | -67.4 | 98.6 | 163.1 | -67 | -76.3 | 0 | 0 | 0 | 106.8 | L8 S12 | L8-F10 HydrophobicContact CB-CD2 3.84Å; L8-F10 HydrophobicContact CB-CE2 3.48Å; L8-F10 VanDerWaalsContact CB-CE2 3.48Å; L8-F10 HydrophobicContact CB-CZ 4.11Å; L8-F10 HydrophobicContact CD2-CE1 4.11Å; L8-F10 HydrophobicContact CD2-CE2 3.94Å; L8-F10 HydrophobicContact CD2-CZ 3.65Å; L8-F10 HydrophobicContact CG-CE2 4.17Å; L8-F10 HydrophobicContact CG-CZ 4.33Å; L8-F10 PolarHBondContact O-N 2.87Å; F10-S12 PolarHBondContact O-N 3.31Å |
| 11 | K | 59.7 | Low | 59.5 | Low | 196 Ų | 196 | 137.1 Ų | 137.1 | 85% | 0.852 | 77% | 0.77 | S | S | * | * | | | trans | -50.6 | 119.8 | 163.8 | -72.6 | 174.9 | -178.7 | -94.7 | 0 | 105.8 | G9 L13 | G9-K11 VanDerWaalsContact C-N 3.32Å; G9-K11 PolarHBondContact O-N 2.99Å; K11-L13 PolarHBondContact O-N 3.05Å; K11-L13 VanDerWaalsContact O-N 3.15Å |
| 12 | S | 60.8 | Low | 59.6 | Low | 112 Ų | 112 | 133.2 Ų | 133.2 | 78% | 0.783 | 75% | 0.754 | S | S | * | * | | | trans | -43.2 | 121.6 | -177.1 | 51.8 | 0 | 0 | 0 | 0 | 110 | F10 | F10-S12 PolarHBondContact O-N 3.31Š|
| 13 | L | 61.9 | Low | 59.1 | Low | 155 Ų | 155 | 135.3 Ų | 135.3 | 81% | 0.812 | 75% | 0.749 | S | S | * | * | | | trans | -47.6 | 132.8 | 164.7 | -171.2 | 73.1 | 0 | 0 | 0 | 107.3 | K11 S15 | K11-L13 PolarHBondContact O-N 3.05Å; K11-L13 VanDerWaalsContact O-N 3.15Å; L13-S15 PolarHBondContact O-N 2.8Å |
| 14 | P | 51.1 | Low | 58.8 | Low | 108 Ų | 108 | 133.7 Ų | 133.7 | 70% | 0.701 | 75% | 0.746 | S | S | * | * | | | trans | -55.1 | 121.9 | 176.1 | 22.8 | -31.2 | 0 | 0 | 0 | 107.2 | S16 | P14-S16 PolarHBondContact O-N 2.86Š|
| 15 | S | 51.6 | Low | 58.8 | Low | 103 Ų | 103 | 135.5 Ų | 135.5 | 72% | 0.72 | 75% | 0.745 | S | S | * | * | | | trans | -39.8 | 117.4 | 174.4 | 179.3 | 0 | 0 | 0 | 0 | 107.8 | L13 T17 | L13-S15 PolarHBondContact O-N 2.8Å; S15-T17 PolarHBondContact O-N 3.02Å |
| 16 | S | 53.6 | Low | 58.2 | Low | 107 Ų | 107 | 136.6 Ų | 136.6 | 75% | 0.748 | 74% | 0.744 | S | S | * | * | | | trans | -64.6 | 82.6 | 170.6 | 171.9 | 0 | 0 | 0 | 0 | 106.8 | P14 T18 | P14-S16 PolarHBondContact O-N 2.86Å; S16-T18 VanDerWaalsContact C-N 3.34Å; S16-T18 PolarHBondContact O-N 2.84Å |
| 17 | T | 46.3 | Very low | 58.1 | Low | 113 Ų | 113 | 136.3 Ų | 136.3 | 69% | 0.693 | 75% | 0.75 | S | S | * | * | | | trans | -71.1 | 102.3 | 165.7 | -50.2 | 0 | 0 | 0 | 0 | 105.2 | S15 A19 | S15-T17 PolarHBondContact O-N 3.02Å; T17-A19 VanDerWaalsContact C-N 3.26Å; T17-A19 PolarHBondContact O-N 3.09Å |
| 18 | T | 53.4 | Low | 58 | Low | 120 Ų | 120 | 133 Ų | 133 | 74% | 0.736 | 74% | 0.741 | S | S | * | * | | | trans | -44.4 | 94.9 | 159.1 | -51.6 | 0 | 0 | 0 | 0 | 108.4 | S16 | S16-T18 VanDerWaalsContact C-N 3.34Å; S16-T18 PolarHBondContact O-N 2.84Å |
| 19 | A | 50.1 | Low | 58.1 | Low | 80 Ų | 80 | 133.5 Ų | 133.5 | 66% | 0.661 | 75% | 0.753 | S | S | * | * | | | trans | -120.3 | 102.9 | 160.1 | 0 | 0 | 0 | 0 | 0 | 104.1 | T17 G21 | T17-A19 VanDerWaalsContact C-N 3.26Å; T17-A19 PolarHBondContact O-N 3.09Å; A19-G21 PolarHBondContact O-N 3.08Å; A19-G21 VanDerWaalsContact O-N 3.08Å |
| 20 | D | 54.1 | Low | 58.2 | Low | 165 Ų | 165 | 132.8 Ų | 132.8 | 88% | 0.882 | 74% | 0.74 | S | S | * | * | | | trans | -44.2 | 115.3 | 171.7 | -74.4 | -48.7 | 0 | 0 | 0 | 109.8 | | |
| 21 | G | 55.4 | Low | 58.4 | Low | 42 Ų | 42 | 129.8 Ų | 129.8 | 43% | 0.433 | 74% | 0.738 | S | S | . | * | S | Bend | trans | 151.6 | 76 | -174.8 | 0 | 0 | 0 | 0 | 0 | 109 | A19 I23 | A19-G21 PolarHBondContact O-N 3.08Å; A19-G21 VanDerWaalsContact O-N 3.08Å; G21-I23 WeakPolarHBondContact O-CG1 3.45Å; G21-I23 PolarHBondContact O-N 2.95Å |
| 22 | N | 62.3 | Low | 58.8 | Low | 159 Ų | 159 | 128.2 Ų | 128.2 | 85% | 0.85 | 74% | 0.738 | S | S | * | * | | | trans | 7.8 | 51.3 | 144.6 | 69.2 | 4.8 | 0 | 0 | 0 | 119.2 | L24 | N22-L24 PolarHBondContact O-N 3.44Š|
| 23 | I | 57.8 | Low | 58.9 | Low | 151 Ų | 151 | 129.1 Ų | 129.1 | 77% | 0.774 | 73% | 0.732 | S | S | * | * | | | trans | -77.5 | 80.4 | 165 | -54.5 | -177.4 | 0 | 0 | 0 | 104.9 | G21 R25 | G21-I23 WeakPolarHBondContact O-CG1 3.45Å; G21-I23 PolarHBondContact O-N 2.95Å; I23-R25 PolarHBondContact O-N 2.87Å |
| 24 | L | 59.4 | Low | 59.1 | Low | 157 Ų | 157 | 129.5 Ų | 129.5 | 82% | 0.822 | 74% | 0.735 | S | S | * | * | | | trans | -47.4 | 95.5 | 159.3 | -178.7 | 67.2 | 0 | 0 | 0 | 105.2 | N22 R26 | N22-L24 PolarHBondContact O-N 3.44Å; L24-R26 PolarHBondContact O-N 3.14Å |
| 25 | R | 61.3 | Low | 59.6 | Low | 214 Ų | 214 | 126.7 Ų | 126.7 | 81% | 0.808 | 73% | 0.726 | S | S | * | * | | | trans | -62.9 | 91.9 | 178 | -70.9 | -177.7 | 65.1 | 94.6 | 1.1 | 105.1 | I23 V27 | I23-R25 PolarHBondContact O-N 2.87Å; R25-V27 VanDerWaalsContact C-N 3.27Å; R25-V27 PolarHBondContact O-N 3.04Å |
| 26 | R | 62.4 | Low | 60.1 | Low | 212 Ų | 212 | 128 Ų | 128 | 80% | 0.8 | 72% | 0.724 | S | S | * | * | | | trans | -63.8 | 93.5 | -175.4 | -167.3 | 172.5 | 172.3 | -109.7 | -2.3 | 106.5 | L24 N28 | L24-R26 PolarHBondContact O-N 3.14Å; R26-N28 VanDerWaalsContact C-N 3.34Å; R26-N28 PolarHBondContact O-N 3.29Å |
| 27 | V | 65.6 | Low | 60.5 | Low | 138 Ų | 138 | 125.5 Ų | 125.5 | 84% | 0.836 | 72% | 0.715 | S | S | * | * | | | trans | -64.1 | 102.7 | 172.2 | -130 | 0 | 0 | 0 | 0 | 105 | R25 S29 | R25-V27 VanDerWaalsContact C-N 3.27Å; R25-V27 PolarHBondContact O-N 3.04Å; V27-S29 VanDerWaalsContact C-N 3.34Å; V27-S29 PolarHBondContact O-N 3.31Å |
| 28 | N | 64.3 | Low | 61 | Low | 120 Ų | 120 | 130 Ų | 130 | 64% | 0.642 | 73% | 0.725 | S | S | * | * | | | trans | -80.2 | 88.1 | -179 | -169 | 1.5 | 0 | 0 | 0 | 107.4 | R26 A30 | R26-N28 VanDerWaalsContact C-N 3.34Å; R26-N28 PolarHBondContact O-N 3.29Å; N28-A30 PolarHBondContact O-N 3.3Å; N28-A30 PolarHBondContact OD1-N 3.05Å |
| 29 | S | 66 | Low | 61.1 | Low | 108 Ų | 108 | 131.9 Ų | 131.9 | 76% | 0.755 | 73% | 0.731 | S | S | * | * | | | trans | -72.3 | 77.9 | 160.5 | 59.8 | 0 | 0 | 0 | 0 | 107.2 | V27 | V27-S29 VanDerWaalsContact C-N 3.34Å; V27-S29 PolarHBondContact O-N 3.31Å |
| 30 | A | 65.9 | Low | 61.5 | Low | 59 Ų | 59 | 130.3 Ų | 130.3 | 49% | 0.488 | 72% | 0.715 | S | S | . | * | | | trans | -57.5 | 126.8 | 171.1 | 0 | 0 | 0 | 0 | 0 | 107.3 | N28 L32 | N28-A30 PolarHBondContact O-N 3.3Å; N28-A30 PolarHBondContact OD1-N 3.05Å; A30-L32 PolarHBondContact O-N 3.06Å; A30-L32 VanDerWaalsContact O-N 3.08Å |
| 31 | P | 63.8 | Low | 61.7 | Low | 107 Ų | 107 | 130.8 Ų | 130.8 | 70% | 0.695 | 71% | 0.712 | S | S | * | * | | | trans | -63.7 | 118.7 | 175.6 | 25.4 | -30.8 | 0 | 0 | 0 | 107.3 | I33 | P31-I33 HydrophobicContact CB-CG1 4.34Å; P31-I33 HydrophobicContact CG-CG1 4.46Å; P31-I33 PolarHBondContact O-N 2.94Å |
| 32 | L | 66.7 | Low | 61.7 | Low | 163 Ų | 163 | 135.3 Ų | 135.3 | 85% | 0.853 | 73% | 0.731 | S | S | * | * | | | trans | -69 | 89.6 | 169.6 | -65.2 | 176.7 | 0 | 0 | 0 | 106.9 | A30 N34 | A30-L32 PolarHBondContact O-N 3.06Å; A30-L32 VanDerWaalsContact O-N 3.08Å; L32-N34 VanDerWaalsContact C-N 3.34Å; L32-N34 PolarHBondContact O-N 2.94Å |
| 33 | I | 64.8 | Low | 61.4 | Low | 130 Ų | 130 | 134.4 Ų | 134.4 | 67% | 0.667 | 73% | 0.725 | S | S | * | * | | | trans | -76.6 | 93.3 | 173.6 | -58.9 | 172.7 | 0 | 0 | 0 | 106 | P31 G35 | P31-I33 HydrophobicContact CB-CG1 4.34Å; P31-I33 HydrophobicContact CG-CG1 4.46Å; P31-I33 PolarHBondContact O-N 2.94Å; I33-G35 PolarHBondContact O-N 3.41Å |
| 34 | N | 66.1 | Low | 61.2 | Low | 164 Ų | 164 | 131.8 Ų | 131.8 | 88% | 0.877 | 71% | 0.71 | S | S | * | * | | | trans | -68.9 | 76.8 | 165.1 | -84.9 | 11.2 | 0 | 0 | 0 | 108.3 | L32 | L32-N34 VanDerWaalsContact C-N 3.34Å; L32-N34 PolarHBondContact O-N 2.94Å |
| 35 | G | 60.9 | Low | 61 | Low | 48 Ų | 48 | 128.6 Ų | 128.6 | 50% | 0.495 | 71% | 0.706 | S | S | . | * | | | trans | -100.2 | 10.9 | -164.8 | 0 | 0 | 0 | 0 | 0 | 115.9 | I33 | I33-G35 PolarHBondContact O-N 3.41Š|
| 36 | L | 62.6 | Low | 60.6 | Low | 131 Ų | 131 | 123.8 Ų | 123.8 | 69% | 0.686 | 70% | 0.696 | S | S | * | * | | | trans | -162.3 | 75 | 179.7 | -151 | 60 | 0 | 0 | 0 | 114.3 | | |
| 37 | G | 60.8 | Low | 60.2 | Low | 54 Ų | 54 | 120.3 Ų | 120.3 | 56% | 0.557 | 69% | 0.691 | S | S | * | * | | | trans | -81.6 | 143.5 | 152 | 0 | 0 | 0 | 0 | 0 | 109 | N39 S40 | G37-N39 PolarHBondContact O-N 2.91Å; G37-S40 PolarHBondContact O-N 3.2Å |
| 38 | F | 57 | Low | 59.7 | Low | 208 Ų | 208 | 120.9 Ų | 120.9 | 91% | 0.912 | 69% | 0.688 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -59.3 | 14.3 | -169.9 | -63.5 | -78.6 | 0 | 0 | 0 | 117.4 | | |
| 39 | N | 56.6 | Low | 59.2 | Low | 160 Ų | 160 | 125.4 Ų | 125.4 | 86% | 0.856 | 70% | 0.696 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -133.4 | 25.4 | -177.3 | -68 | -65.4 | 0 | 0 | 0 | 114.3 | G37 | G37-N39 PolarHBondContact O-N 2.91Š|
| 40 | S | 57.5 | Low | 58.6 | Low | 47 Ų | 47 | 127.8 Ų | 127.8 | 33% | 0.329 | 70% | 0.699 | S | S | . | * | | | trans | -102.9 | 49.8 | 178.9 | -176.4 | 0 | 0 | 0 | 0 | 113.1 | G37 Q44 | G37-S40 PolarHBondContact O-N 3.2Å; S40-Q44 WeakPolarHBondContact O-CG 3.28Å |
| 41 | Q | 57.5 | Low | 58.4 | Low | 174 Ų | 174 | 135.6 Ų | 135.6 | 81% | 0.813 | 72% | 0.716 | S | S | * | * | S | Bend | trans | -83 | -17 | 174.3 | -98.8 | 160.5 | -6.6 | 0 | 0 | 113.6 | | |
| 42 | V | 55.5 | Low | 58 | Low | 138 Ų | 138 | 136.3 Ų | 136.3 | 84% | 0.836 | 72% | 0.718 | S | S | * | * | S | Bend | trans | -85.6 | -23.9 | -176.6 | 179.1 | 0 | 0 | 0 | 0 | 112.9 | | |
| 43 | L | 55.9 | Low | 57.4 | Low | 139 Ų | 139 | 135.7 Ų | 135.7 | 73% | 0.728 | 72% | 0.716 | S | S | * | * | S | Bend | trans | -104.6 | 3.4 | -176.2 | -76.9 | 161.5 | 0 | 0 | 0 | 114.6 | | |
| 44 | Q | 54.5 | Low | 56.8 | Low | 97 Ų | 97 | 138.8 Ų | 138.8 | 45% | 0.453 | 72% | 0.719 | S | S | . | * | S | Bend | trans | -81 | -17.9 | -177.6 | -89.4 | -179.1 | 14.1 | 0 | 0 | 114.6 | S40 D46 | S40-Q44 WeakPolarHBondContact O-CG 3.28Å; Q44-D46 VanDerWaalsContact C-N 3.32Å; Q44-D46 PolarHBondContact O-N 2.78Å |
| 45 | A | 54.3 | Low | 56.2 | Low | 89 Ų | 89 | 136.6 Ų | 136.6 | 74% | 0.736 | 71% | 0.712 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65.7 | -32.5 | -175.6 | 0 | 0 | 0 | 0 | 0 | 113.2 | | |
| 46 | D | 54.4 | Low | 56.1 | Low | 114 Ų | 114 | 141.2 Ų | 141.2 | 61% | 0.61 | 73% | 0.731 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -100.4 | -10 | -176.6 | -89.6 | -35.8 | 0 | 0 | 0 | 114.6 | Q44 L48 R49 | Q44-D46 VanDerWaalsContact C-N 3.32Å; Q44-D46 PolarHBondContact O-N 2.78Å; D46-L48 VanDerWaalsContact C-N 3.29Å; D46-L48 PolarHBondContact O-N 3.44Å; D46-R49 PolarHBondContact O-N 2.71Å |
| 47 | M | 53.2 | Low | 55.9 | Low | 138 Ų | 138 | 143.3 Ų | 143.3 | 68% | 0.68 | 74% | 0.735 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -77.4 | -15 | -177.8 | -134.3 | -173.7 | 78 | 0 | 0 | 113.4 | | |
| 48 | L | 55 | Low | 55.2 | Low | 151 Ų | 151 | 148.3 Ų | 148.3 | 79% | 0.791 | 74% | 0.737 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -82.2 | -10.9 | 177.8 | -64 | 178.2 | 0 | 0 | 0 | 113.7 | D46 | D46-L48 VanDerWaalsContact C-N 3.29Å; D46-L48 PolarHBondContact O-N 3.44Å |
| 49 | R | 53.6 | Low | 55.2 | Low | 214 Ų | 214 | 143.1 Ų | 143.1 | 81% | 0.808 | 72% | 0.718 | S | S | * | * | S | Bend | trans | -81.4 | -17 | 177.2 | -80.7 | -177.7 | 172.6 | 168 | -2.5 | 113.9 | D46 | D46-R49 PolarHBondContact O-N 2.71Š|
| 50 | I | 54.2 | Low | 55.4 | Low | 158 Ų | 158 | 143.7 Ų | 143.7 | 81% | 0.81 | 71% | 0.709 | S | S | * | * | S | Bend | trans | -105.2 | 50.8 | 179 | -41.6 | -177.6 | 0 | 0 | 0 | 110 | | |
| 51 | R | 62.5 | Low | 55.5 | Low | 224 Ų | 224 | 151.8 Ų | 151.8 | 85% | 0.845 | 73% | 0.732 | S | S | * | * | | | trans | -131.7 | 87.2 | 161.2 | -173.3 | -175 | 172.6 | -170.3 | -1.8 | 108.6 | | |
| 52 | T | 54.4 | Low | 55.7 | Low | 121 Ų | 121 | 148 Ų | 148 | 74% | 0.742 | 72% | 0.724 | S | S | * | * | | | trans | -159.3 | 111.9 | 141.7 | -67.8 | 0 | 0 | 0 | 0 | 107.8 | R54 | T52-R54 HydrophobicContact CG2-CB 4.27Å; T52-R54 PolarHBondContact O-N 3.24Å |
| 53 | N | 54.6 | Low | 56 | Low | 151 Ų | 151 | 148.9 Ų | 148.9 | 81% | 0.807 | 72% | 0.724 | S | S | * | * | | | trans | -55.5 | 92.2 | 152.7 | 168.4 | -11.1 | 0 | 0 | 0 | 107 | | |
| 54 | R | 51.7 | Low | 56.2 | Low | 195 Ų | 195 | 150.1 Ų | 150.1 | 74% | 0.736 | 73% | 0.726 | S | S | * | * | | | trans | -99.5 | 111.6 | 161.8 | -164.2 | 179.9 | -173.3 | -172.6 | 7.2 | 105.7 | T52 T56 | T52-R54 HydrophobicContact CG2-CB 4.27Å; T52-R54 PolarHBondContact O-N 3.24Å; R54-T56 PolarHBondContact O-N 2.74Å |
| 55 | T | 54.1 | Low | 56.7 | Low | 118 Ų | 118 | 152.9 Ų | 152.9 | 72% | 0.724 | 74% | 0.742 | S | S | * | * | | | trans | -42.2 | 112.6 | 174.1 | 46.1 | 0 | 0 | 0 | 0 | 110.8 | F57 | T55-F57 VanDerWaalsContact C-N 3.26Å; T55-F57 PolarHBondContact O-N 3.18Å |
| 56 | T | 58.3 | Low | 57.2 | Low | 145 Ų | 145 | 154.4 Ų | 154.4 | 89% | 0.89 | 74% | 0.742 | S | S | * | * | S | Bend | trans | -72.8 | 82.5 | 169.7 | 40.8 | 0 | 0 | 0 | 0 | 109.1 | R54 | R54-T56 PolarHBondContact O-N 2.74Š|
| 57 | F | 57.5 | Low | 57.5 | Low | 175 Ų | 175 | 153.4 Ų | 153.4 | 77% | 0.768 | 74% | 0.744 | S | S | * | * | | | trans | -154.8 | 80.6 | 146.8 | -162.7 | -102.6 | 0 | 0 | 0 | 109.7 | T55 N59 | T55-F57 VanDerWaalsContact C-N 3.26Å; T55-F57 PolarHBondContact O-N 3.18Å; F57-N59 HydrophobicContact CE1-CB 3.9Å; F57-N59 HydrophobicContact CZ-CB 4.14Å |
| 58 | R | 47 | Very low | 57.9 | Low | 158 Ų | 158 | 152.9 Ų | 152.9 | 60% | 0.596 | 75% | 0.751 | S | S | * | * | | | trans | -104.4 | 93.5 | 160.3 | -160.7 | 179.5 | -174.9 | 170.8 | 2.2 | 106.9 | R60 | R58-R60 VanDerWaalsContact C-N 3.32Å; R58-R60 HydrophobicContact CB-CG 4.49Å; R58-R60 HydrophobicContact CG-CG 3.78Å; R58-R60 VanDerWaalsContact CZ-NE 3.31Å; R58-R60 VanDerWaalsContact NH1-CZ 3.28Å; R58-R60 VanDerWaalsContact NH2-NH2 3.17Å; R58-R60 PolarHBondContact O-N 3.03Å |
| 59 | N | 57.4 | Low | 58 | Low | 99 Ų | 99 | 151.4 Ų | 151.4 | 53% | 0.529 | 75% | 0.748 | S | S | . | * | | | trans | -58 | 100.7 | 162.5 | -177.2 | -33.7 | 0 | 0 | 0 | 107.2 | F57 R61 | F57-N59 HydrophobicContact CE1-CB 3.9Å; F57-N59 HydrophobicContact CZ-CB 4.14Å; N59-R61 PolarHBondContact OD1-N 3.07Å |
| 60 | R | 59.6 | Low | 58.4 | Low | 172 Ų | 172 | 147 Ų | 147 | 65% | 0.649 | 75% | 0.751 | S | S | * | * | | | trans | -110 | 80.8 | 170.5 | -74.6 | -142.8 | -172.5 | -122.7 | 30.4 | 108 | R58 S62 | R58-R60 VanDerWaalsContact C-N 3.32Å; R58-R60 HydrophobicContact CB-CG 4.49Å; R58-R60 HydrophobicContact CG-CG 3.78Å; R58-R60 VanDerWaalsContact CZ-NE 3.31Å; R58-R60 VanDerWaalsContact NH1-CZ 3.28Å; R58-R60 VanDerWaalsContact NH2-NH2 3.17Å; R58-R60 PolarHBondContact O-N 3.03Å; R60-S62 VanDerWaalsContact C-N 3.34Å; R60-S62 PolarHBondContact O-N 3.09Å |
| 61 | R | 60.4 | Low | 58.5 | Low | 218 Ų | 218 | 144.8 Ų | 144.8 | 82% | 0.823 | 74% | 0.744 | S | S | * | * | | | trans | -78.8 | 92.6 | 152 | -69.5 | -179.4 | -178.4 | 163.9 | -0.4 | 106.9 | N59 L63 | N59-R61 PolarHBondContact OD1-N 3.07Å; R61-L63 PolarHBondContact O-N 2.97Å |
| 62 | S | 62.5 | Low | 58.5 | Low | 93 Ų | 93 | 142.4 Ų | 142.4 | 65% | 0.65 | 74% | 0.743 | S | S | * | * | | | trans | -75.6 | 94.3 | 165.7 | 47.4 | 0 | 0 | 0 | 0 | 107.8 | R60 E64 | R60-S62 VanDerWaalsContact C-N 3.34Å; R60-S62 PolarHBondContact O-N 3.09Å; S62-E64 VanDerWaalsContact C-N 3.25Å; S62-E64 PolarHBondContact O-N 2.88Å; S62-E64 VanDerWaalsContact O-N 3.14Å |
| 63 | L | 60.5 | Low | 58.9 | Low | 158 Ų | 158 | 145 Ų | 145 | 83% | 0.827 | 75% | 0.746 | S | S | * | * | | | trans | -74.7 | 91.7 | 156.4 | -84.4 | 163.7 | 0 | 0 | 0 | 106.2 | R61 I65 | R61-L63 PolarHBondContact O-N 2.97Å; L63-I65 VanDerWaalsContact C-N 3.31Å; L63-I65 PolarHBondContact O-N 2.61Å |
| 64 | E | 61.4 | Low | 59.3 | Low | 165 Ų | 165 | 145.8 Ų | 145.8 | 77% | 0.771 | 74% | 0.743 | S | S | * | * | | | trans | -68.9 | 93.9 | 165.6 | -78.3 | 177.6 | 168.8 | 0 | 0 | 107.7 | S62 T66 | S62-E64 VanDerWaalsContact C-N 3.25Å; S62-E64 PolarHBondContact O-N 2.88Å; S62-E64 VanDerWaalsContact O-N 3.14Å; E64-T66 PolarHBondContact O-N 2.76Å |
| 65 | I | 64 | Low | 60 | Low | 155 Ų | 155 | 142.1 Ų | 142.1 | 80% | 0.795 | 74% | 0.744 | S | S | * | * | | | trans | -82.7 | 95 | 160.2 | -59.6 | 172.2 | 0 | 0 | 0 | 105 | L63 S67 | L63-I65 VanDerWaalsContact C-N 3.31Å; L63-I65 PolarHBondContact O-N 2.61Å; I65-S67 PolarHBondContact O-N 3.02Å |
| 66 | T | 65.6 | Low | 60.3 | Low | 120 Ų | 120 | 145.2 Ų | 145.2 | 74% | 0.736 | 75% | 0.747 | S | S | * | * | | | trans | -62.6 | 120.8 | 168.1 | 45.5 | 0 | 0 | 0 | 0 | 108.4 | E64 | E64-T66 PolarHBondContact O-N 2.76Š|
| 67 | S | 60.7 | Low | 60.5 | Low | 93 Ų | 93 | 145 Ų | 145 | 65% | 0.65 | 74% | 0.741 | S | S | * | * | | | trans | -62.3 | 139.7 | 167 | 34.3 | 0 | 0 | 0 | 0 | 109.3 | I65 T69 | I65-S67 PolarHBondContact O-N 3.02Å; S67-T69 PolarHBondContact O-N 3Å |
| 68 | P | 59.9 | Low | 60.5 | Low | 128 Ų | 128 | 145.1 Ų | 145.1 | 83% | 0.831 | 75% | 0.748 | S | S | * | * | | | trans | -64.1 | 113 | 175.5 | 26.1 | -31.3 | 0 | 0 | 0 | 108.1 | S70 | P68-S70 PolarHBondContact O-N 3.15Å; P68-S70 VanDerWaalsContact O-N 3.09Å |
| 69 | T | 57.5 | Low | 61 | Low | 119 Ų | 119 | 150.4 Ų | 150.4 | 73% | 0.73 | 78% | 0.776 | S | S | * | * | | | trans | -67.9 | 106.4 | 169.5 | 46.5 | 0 | 0 | 0 | 0 | 107.6 | S67 V71 | S67-T69 PolarHBondContact O-N 3Å; T69-V71 PolarHBondContact O-N 3.06Å |
| 70 | S | 61.5 | Low | 61.1 | Low | 122 Ų | 122 | 153 Ų | 153 | 85% | 0.853 | 79% | 0.789 | S | S | * | * | | | trans | -67.8 | 80.1 | 161.9 | 179.9 | 0 | 0 | 0 | 0 | 107.8 | P68 E72 | P68-S70 PolarHBondContact O-N 3.15Å; P68-S70 VanDerWaalsContact O-N 3.09Å; S70-E72 PolarHBondContact O-N 3.06Å |
| 71 | V | 57.9 | Low | 61.2 | Low | 112 Ų | 112 | 152 Ų | 152 | 68% | 0.679 | 80% | 0.796 | S | S | * | * | | | trans | -81.8 | 99.6 | 164.7 | -172 | 0 | 0 | 0 | 0 | 105.4 | T69 Q73 | T69-V71 PolarHBondContact O-N 3.06Å; V71-Q73 VanDerWaalsContact C-N 3.28Å; V71-Q73 PolarHBondContact O-N 3.08Å |
| 72 | E | 62.4 | Low | 61.3 | Low | 173 Ų | 173 | 148.3 Ų | 148.3 | 81% | 0.808 | 80% | 0.795 | S | S | * | * | | | trans | -60.5 | 97.5 | 166.1 | -172.8 | -176.2 | 150.6 | 0 | 0 | 107.6 | S70 K74 | S70-E72 PolarHBondContact O-N 3.06Å; E72-K74 VanDerWaalsContact C-N 3.32Å; E72-K74 PolarHBondContact O-N 2.75Å |
| 73 | Q | 63 | Low | 61.2 | Low | 176 Ų | 176 | 151.6 Ų | 151.6 | 82% | 0.822 | 80% | 0.803 | S | S | * | * | | | trans | -78.1 | 87.3 | -179.6 | -159.8 | 172 | 0.9 | 0 | 0 | 107.5 | V71 P75 | V71-Q73 VanDerWaalsContact C-N 3.28Å; V71-Q73 PolarHBondContact O-N 3.08Å; Q73-P75 VanDerWaalsContact O-CD 3.28Å; Q73-P75 WeakPolarHBondContact O-CD 3.42Å |
| 74 | K | 62.6 | Low | 61.2 | Low | 168 Ų | 168 | 151.2 Ų | 151.2 | 73% | 0.73 | 80% | 0.802 | S | S | * | * | | | trans | -65.1 | 117.1 | 171.9 | -160.9 | -173 | -170.7 | -174.2 | 0 | 108.2 | E72 K76 | E72-K74 VanDerWaalsContact C-N 3.32Å; E72-K74 PolarHBondContact O-N 2.75Å; K74-K76 PolarHBondContact O-N 2.82Å |
| 75 | P | 66.2 | Low | 61.2 | Low | 117 Ų | 117 | 150.3 Ų | 150.3 | 76% | 0.76 | 80% | 0.804 | S | S | * | * | | | trans | -66.7 | 111.9 | 174.4 | 26.2 | -30.5 | 0 | 0 | 0 | 108.1 | Q73 | Q73-P75 VanDerWaalsContact O-CD 3.28Å; Q73-P75 WeakPolarHBondContact O-CD 3.42Å |
| 76 | K | 60.6 | Low | 61 | Low | 183 Ų | 183 | 149.9 Ų | 149.9 | 80% | 0.796 | 80% | 0.804 | S | S | * | * | | | trans | -81.2 | 114.3 | 157.2 | -67.4 | 166.8 | -178.9 | 174.6 | 0 | 104.4 | K74 | K74-K76 PolarHBondContact O-N 2.82Š|
| 77 | D | 61.6 | Low | 60.7 | Low | 142 Ų | 142 | 152.2 Ų | 152.2 | 76% | 0.759 | 81% | 0.81 | S | S | * | * | | | trans | 148.7 | 93.9 | 151.6 | -71.4 | -14.2 | 0 | 0 | 0 | 108.9 | | |
| 78 | L | 59.1 | Low | 60.7 | Low | 176 Ų | 176 | 157.2 Ų | 157.2 | 92% | 0.921 | 82% | 0.823 | S | S | * | * | | | trans | -135.8 | 118.6 | 142.3 | -141 | 79.6 | 0 | 0 | 0 | 106.3 | | |
| 79 | F | 55.6 | Low | 60.7 | Low | 270 Ų | 270 | 159.8 Ų | 159.8 | 100% | 1.184 | 82% | 0.822 | S | S | * | * | | | trans | -52.2 | 0 | 162.6 | -71.6 | -91.3 | 0 | 0 | 0 | 111 | | |