| 1 | M | 65.1 | Low | 61.7 | Low | 237 Ų | 237 | 148.8 Ų | 148.8 | 100% | 1.167 | 83% | 0.825 | S | S | * | * | | | | 0 | 99.4 | 0 | -160.7 | -170.7 | -51.3 | 0 | 0 | 106.8 | | |
| 2 | A | 61.7 | Low | 61.4 | Low | 101 Ų | 101 | 151.3 Ų | 151.3 | 84% | 0.835 | 83% | 0.826 | S | S | * | * | | | trans | -118 | 106.5 | -177.7 | 0 | 0 | 0 | 0 | 0 | 107.7 | | |
| 3 | T | 74.2 | Confident | 61.6 | Low | 131 Ų | 131 | 152.5 Ų | 152.5 | 80% | 0.804 | 83% | 0.831 | S | S | * | * | | | trans | -88.7 | 110.2 | -179.4 | 46.1 | 0 | 0 | 0 | 0 | 108.8 | S5 | T3-S5 PolarHBondContact O-N 3.24Š|
| 4 | T | 62.5 | Low | 61.4 | Low | 134 Ų | 134 | 153.9 Ų | 153.9 | 82% | 0.822 | 82% | 0.82 | S | S | * | * | | | trans | -82 | 103.9 | 167.3 | 56 | 0 | 0 | 0 | 0 | 107.9 | K6 | T4-K6 PolarHBondContact O-N 3.39Š|
| 5 | S | 65.9 | Low | 61.5 | Low | 122 Ų | 122 | 149.4 Ų | 149.4 | 85% | 0.853 | 80% | 0.803 | S | S | * | * | | | trans | -83.1 | 107.2 | 165.8 | -170.4 | 0 | 0 | 0 | 0 | 108.1 | T3 D7 | T3-S5 PolarHBondContact O-N 3.24Å; S5-D7 PolarHBondContact O-N 3.39Å |
| 6 | K | 64.6 | Low | 61.6 | Low | 193 Ų | 193 | 148.9 Ų | 148.9 | 84% | 0.839 | 80% | 0.799 | S | S | * | * | | | trans | -78.6 | 102.4 | 180 | -161 | 158.3 | -174.9 | 171.7 | 0 | 108.3 | T4 | T4-K6 PolarHBondContact O-N 3.39Š|
| 7 | D | 52.7 | Low | 61.4 | Low | 133 Ų | 133 | 149.4 Ų | 149.4 | 71% | 0.711 | 80% | 0.8 | S | S | * | * | | | trans | 59.3 | 67.5 | 136.3 | -137.2 | -4.6 | 0 | 0 | 0 | 116.6 | S5 S9 | S5-D7 PolarHBondContact O-N 3.39Å; D7-S9 PolarHBondContact O-N 3Å |
| 8 | G | 57.3 | Low | 61.1 | Low | 86 Ų | 86 | 146.2 Ų | 146.2 | 89% | 0.887 | 79% | 0.787 | S | S | * | * | | | trans | -77 | 63.3 | 160 | 0 | 0 | 0 | 0 | 0 | 110.8 | R10 | G8-R10 PolarHBondContact O-N 3.27Š|
| 9 | S | 57.7 | Low | 60.8 | Low | 85 Ų | 85 | 152.1 Ų | 152.1 | 59% | 0.594 | 80% | 0.797 | S | S | * | * | | | trans | -55.8 | 118.2 | -179.4 | 159.3 | 0 | 0 | 0 | 0 | 112 | D7 | D7-S9 PolarHBondContact O-N 3Š|
| 10 | R | 60.5 | Low | 60.4 | Low | 214 Ų | 214 | 148.2 Ų | 148.2 | 81% | 0.808 | 80% | 0.795 | S | S | * | * | S | Bend | trans | 31.3 | 106.8 | 145.5 | -72.1 | 166.6 | 67.5 | 160.7 | -0.1 | 115.6 | G8 | G8-R10 PolarHBondContact O-N 3.27Š|
| 11 | R | 56.7 | Low | 60 | Low | 201 Ų | 201 | 142.7 Ų | 142.7 | 76% | 0.758 | 77% | 0.773 | S | S | * | * | | | | 152.9 | 80.2 | 123.3 | -82.3 | 160.4 | 152.7 | -151.5 | -7.9 | 113.5 | | |
| 12 | E | 57.3 | Low | 59.7 | Low | 178 Ų | 178 | 137.5 Ų | 137.5 | 83% | 0.832 | 76% | 0.76 | S | S | * | * | | | trans | -138.7 | 47.5 | 154.9 | -61.7 | -173.8 | -153.4 | 0 | 0 | 110.6 | Y14 | E12-Y14 PolarHBondContact O-N 3.13Å; E12-Y14 VanDerWaalsContact O-N 3.13Å |
| 13 | N | 64.7 | Low | 59.4 | Low | 168 Ų | 168 | 136.2 Ų | 136.2 | 90% | 0.898 | 74% | 0.739 | S | S | * | * | | | trans | -77.1 | 34.5 | 160.1 | -91.8 | -64.9 | 0 | 0 | 0 | 110.9 | | |
| 14 | Y | 58.1 | Low | 58.7 | Low | 172 Ų | 172 | 137.7 Ų | 137.7 | 68% | 0.675 | 74% | 0.737 | S | S | * | * | S | Bend | trans | -93 | 120.9 | 168.8 | -68.6 | -75.6 | 0 | 0 | 0 | 106.6 | E12 L16 | E12-Y14 PolarHBondContact O-N 3.13Å; E12-Y14 VanDerWaalsContact O-N 3.13Å; Y14-L16 PolarHBondContact O-N 3Å |
| 15 | P | 63.7 | Low | 58.7 | Low | 86 Ų | 86 | 140.7 Ų | 140.7 | 56% | 0.558 | 74% | 0.739 | S | S | * | * | P | Polyproline II helix | trans | -58.4 | 117.6 | 172 | 24.4 | -30.7 | 0 | 0 | 0 | 106.7 | L17 | P15-L17 PolarHBondContact O-N 2.99Š|
| 16 | L | 62.2 | Low | 58.3 | Low | 141 Ų | 141 | 140.4 Ų | 140.4 | 74% | 0.738 | 72% | 0.72 | S | S | * | * | P | Polyproline II helix | trans | -52.4 | 118.4 | 172.7 | -62.3 | -171.9 | 0 | 0 | 0 | 106.6 | Y14 V18 | Y14-L16 PolarHBondContact O-N 3Å; L16-V18 HydrophobicContact CB-CG2 4.13Å; L16-V18 WeakPolarHBondContact O-CG2 3.44Å; L16-V18 PolarHBondContact O-N 2.81Å |
| 17 | L | 58.6 | Low | 58.1 | Low | 158 Ų | 158 | 135.4 Ų | 135.4 | 83% | 0.827 | 70% | 0.702 | S | S | * | * | | | trans | -67 | 84 | 164.8 | -67.7 | 173.2 | 0 | 0 | 0 | 105.1 | P15 R19 | P15-L17 PolarHBondContact O-N 2.99Å; L17-R19 VanDerWaalsContact C-N 3.32Å; L17-R19 PolarHBondContact O-N 2.76Å |
| 18 | V | 56.3 | Low | 58.4 | Low | 92 Ų | 92 | 137.1 Ų | 137.1 | 56% | 0.558 | 70% | 0.699 | S | S | * | * | | | trans | -63 | 97.8 | -178.6 | -175.6 | 0 | 0 | 0 | 0 | 106.7 | L16 G20 | L16-V18 HydrophobicContact CB-CG2 4.13Å; L16-V18 WeakPolarHBondContact O-CG2 3.44Å; L16-V18 PolarHBondContact O-N 2.81Å; V18-G20 PolarHBondContact O-N 2.92Å |
| 19 | R | 54.8 | Low | 58.5 | Low | 257 Ų | 257 | 134.6 Ų | 134.6 | 97% | 0.97 | 67% | 0.674 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -67.2 | 17.1 | 179.6 | -175.8 | 172.3 | 170.7 | -159.2 | -2.9 | 113.3 | L17 | L17-R19 VanDerWaalsContact C-N 3.32Å; L17-R19 PolarHBondContact O-N 2.76Å |
| 20 | G | 53.9 | Low | 58.7 | Low | 75 Ų | 75 | 134.3 Ų | 134.3 | 77% | 0.773 | 66% | 0.664 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -162.8 | 18.7 | -170.8 | 0 | 0 | 0 | 0 | 0 | 116.1 | V18 | V18-G20 PolarHBondContact O-N 2.92Š|
| 21 | G | 52 | Low | 58.8 | Low | 32 Ų | 32 | 129.7 Ų | 129.7 | 33% | 0.33 | 65% | 0.652 | S | S | . | * | S | Bend | trans | -118.6 | 127.2 | 177.7 | 0 | 0 | 0 | 0 | 0 | 109.7 | N23 | G21-N23 WeakPolarHBondContact O-CB 3.46Å; G21-N23 PolarHBondContact O-N 2.96Å; G21-N23 PolarHBondContact O-OD1 3.4Å |
| 22 | S | 57.9 | Low | 59 | Low | 128 Ų | 128 | 122.4 Ų | 122.4 | 90% | 0.895 | 63% | 0.632 | S | S | * | * | | | trans | -53.6 | 76.5 | 167.3 | 44.5 | 0 | 0 | 0 | 0 | 111 | E24 | S22-E24 PolarHBondContact O-N 3.35Å; S22-E24 VanDerWaalsContact O-N 3.09Å |
| 23 | N | 56 | Low | 59.3 | Low | 74 Ų | 74 | 123.5 Ų | 123.5 | 40% | 0.396 | 63% | 0.628 | S | S | . | * | | | trans | -91.6 | 42.4 | -165.5 | 59.7 | -7.3 | 0 | 0 | 0 | 111.9 | G21 K25 Y26 I27 | G21-N23 WeakPolarHBondContact O-CB 3.46Å; G21-N23 PolarHBondContact O-N 2.96Å; G21-N23 PolarHBondContact O-OD1 3.4Å; N23-K25 PolarHBondContact O-N 3.07Å; N23-Y26 WeakPolarHBondContact O-CA 3.36Å; N23-Y26 WeakPolarHBondContact O-CB 3.47Å; N23-Y26 PolarHBondContact O-N 3.44Å; N23-I27 PolarHBondContact O-N 3.49Å |
| 24 | E | 60 | Low | 59 | Low | 163 Ų | 163 | 120.5 Ų | 120.5 | 76% | 0.762 | 61% | 0.612 | S | S | * | * | H | α-helix | trans | -52.6 | -34.1 | 178.1 | -166.5 | 150.3 | -169.8 | 0 | 0 | 111.9 | S22 Y26 I27 Y28 | S22-E24 PolarHBondContact O-N 3.35Å; S22-E24 VanDerWaalsContact O-N 3.09Å; E24-Y26 PolarHBondContact O-N 3.44Å; E24-I27 PolarHBondContact O-N 2.7Å; E24-Y28 PolarHBondContact O-N 3.09Å |
| 25 | K | 62.1 | Low | 59.1 | Low | 196 Ų | 196 | 119.1 Ų | 119.1 | 85% | 0.852 | 61% | 0.605 | S | S | * | * | H | α-helix | trans | -64.4 | -34.9 | 172.9 | -123.1 | -165.1 | -175.6 | -171.4 | 0 | 114.1 | N23 G29 | N23-K25 PolarHBondContact O-N 3.07Å; K25-G29 PolarHBondContact O-N 3.33Å |
| 26 | Y | 58.2 | Low | 58.9 | Low | 117 Ų | 117 | 119.1 Ų | 119.1 | 46% | 0.459 | 60% | 0.601 | S | S | . | * | H | α-helix | trans | -75.6 | -38.5 | 178.1 | -162.6 | -107.5 | 0 | 0 | 0 | 111.1 | N23 E24 Y28 G29 I30 | N23-Y26 WeakPolarHBondContact O-CA 3.36Å; N23-Y26 WeakPolarHBondContact O-CB 3.47Å; N23-Y26 PolarHBondContact O-N 3.44Å; E24-Y26 PolarHBondContact O-N 3.44Å; Y26-Y28 VanDerWaalsContact C-N 3.31Å; Y26-Y28 PolarHBondContact O-N 2.77Å; Y26-G29 PolarHBondContact O-N 3Å; Y26-I30 HydrophobicContact CD1-CD1 3.55Å; Y26-I30 HydrophobicContact CD1-CG1 4.16Å; Y26-I30 HydrophobicContact CE1-CD1 3.24Å; Y26-I30 HydrophobicContact CE1-CG1 4Å; Y26-I30 WeakPolarHBondContact O-CG1 3.38Å; Y26-I30 PolarHBondContact O-N 3.06Å |
| 27 | I | 58.6 | Low | 58.8 | Low | 88 Ų | 88 | 116.2 Ų | 116.2 | 45% | 0.451 | 59% | 0.592 | S | S | . | * | H | α-helix | trans | -59.8 | -42.9 | 172.6 | -55.4 | -70.2 | 0 | 0 | 0 | 110 | N23 E24 G29 I30 Q31 | N23-I27 PolarHBondContact O-N 3.49Å; E24-I27 PolarHBondContact O-N 2.7Å; I27-G29 VanDerWaalsContact C-N 3.34Å; I27-G29 PolarHBondContact O-N 3.27Å; I27-I30 PolarHBondContact O-N 2.79Å; I27-Q31 WeakPolarHBondContact O-CB 3.41Å; I27-Q31 PolarHBondContact O-N 2.94Å |
| 28 | Y | 59.1 | Low | 58.7 | Low | 168 Ų | 168 | 110.8 Ų | 110.8 | 66% | 0.659 | 56% | 0.564 | S | S | * | * | H | α-helix | trans | -60.4 | -42.4 | 176.2 | -166.1 | -97 | 0 | 0 | 0 | 112 | E24 Y26 S32 | E24-Y28 PolarHBondContact O-N 3.09Å; Y26-Y28 VanDerWaalsContact C-N 3.31Å; Y26-Y28 PolarHBondContact O-N 2.77Å; Y28-S32 WeakPolarHBondContact CE1-OG 3.03Å; Y28-S32 WeakPolarHBondContact O-CB 3.03Å; Y28-S32 PolarHBondContact O-N 3.01Å; Y28-S32 PolarHBondContact O-OG 2.75Å |
| 29 | G | 60.8 | Low | 58.6 | Low | 34 Ų | 34 | 111 Ų | 111 | 35% | 0.351 | 56% | 0.559 | S | S | . | * | H | α-helix | trans | -64 | -45 | 176.7 | 0 | 0 | 0 | 0 | 0 | 113.6 | K25 Y26 I27 R33 | K25-G29 PolarHBondContact O-N 3.33Å; Y26-G29 PolarHBondContact O-N 3Å; I27-G29 VanDerWaalsContact C-N 3.34Å; I27-G29 PolarHBondContact O-N 3.27Å; G29-R33 WeakPolarHBondContact O-CB 3.41Å; G29-R33 WeakPolarHBondContact O-CG 3.38Å; G29-R33 PolarHBondContact O-N 3.47Å |
| 30 | I | 61.7 | Low | 58.5 | Low | 78 Ų | 78 | 108.1 Ų | 108.1 | 40% | 0.4 | 55% | 0.549 | S | S | . | . | H | α-helix | trans | -67.6 | -45.6 | 176.6 | -62.4 | -179.3 | 0 | 0 | 0 | 110.3 | Y26 I27 S32 R33 L34 | Y26-I30 HydrophobicContact CD1-CD1 3.55Å; Y26-I30 HydrophobicContact CD1-CG1 4.16Å; Y26-I30 HydrophobicContact CE1-CD1 3.24Å; Y26-I30 HydrophobicContact CE1-CG1 4Å; Y26-I30 WeakPolarHBondContact O-CG1 3.38Å; Y26-I30 PolarHBondContact O-N 3.06Å; I27-I30 PolarHBondContact O-N 2.79Å; I30-S32 VanDerWaalsContact C-N 3.31Å; I30-S32 PolarHBondContact O-N 3.36Å; I30-R33 CarbonylContact O-C 3.59Å; I30-R33 PolarHBondContact O-N 3.2Å; I30-L34 VanDerWaalsContact O-CB 3.27Å; I30-L34 WeakPolarHBondContact O-CB 3.35Å; I30-L34 PolarHBondContact O-N 2.85Å |
| 31 | Q | 61.8 | Low | 58.6 | Low | 117 Ų | 117 | 111.3 Ų | 111.3 | 55% | 0.547 | 55% | 0.548 | S | S | . | . | H | α-helix | trans | -65.7 | -36.2 | -179.3 | -166.2 | 174.6 | 81.1 | 0 | 0 | 111.2 | I27 L34 R35 | I27-Q31 WeakPolarHBondContact O-CB 3.41Å; I27-Q31 PolarHBondContact O-N 2.94Å; Q31-L34 PolarHBondContact O-N 3.49Å; Q31-R35 VanDerWaalsContact O-CB 3.24Å; Q31-R35 WeakPolarHBondContact O-CB 3.23Å; Q31-R35 WeakPolarHBondContact O-CG 3.35Å; Q31-R35 PolarHBondContact O-N 2.8Å |
| 32 | S | 61.6 | Low | 58.8 | Low | 48 Ų | 48 | 113.3 Ų | 113.3 | 34% | 0.336 | 55% | 0.551 | S | S | . | * | H | α-helix | trans | -65.3 | -44.1 | 171.8 | -59.4 | 0 | 0 | 0 | 0 | 111.6 | Y28 I30 L34 R35 N36 | Y28-S32 WeakPolarHBondContact CE1-OG 3.03Å; Y28-S32 WeakPolarHBondContact O-CB 3.03Å; Y28-S32 PolarHBondContact O-N 3.01Å; Y28-S32 PolarHBondContact O-OG 2.75Å; I30-S32 VanDerWaalsContact C-N 3.31Å; I30-S32 PolarHBondContact O-N 3.36Å; S32-L34 VanDerWaalsContact C-N 3.35Å; S32-R35 PolarHBondContact O-N 2.88Å; S32-N36 VanDerWaalsContact O-CB 3.23Å; S32-N36 WeakPolarHBondContact O-CB 3.27Å; S32-N36 PolarHBondContact O-N 3.42Å |
| 33 | R | 62.8 | Low | 58.6 | Low | 202 Ų | 202 | 111.1 Ų | 111.1 | 76% | 0.762 | 53% | 0.529 | S | S | * | . | H | α-helix | trans | -65.5 | -38.4 | 174.7 | -76.9 | -177.9 | 179.9 | -141.8 | 1.1 | 112 | G29 I30 N36 S37 | G29-R33 WeakPolarHBondContact O-CB 3.41Å; G29-R33 WeakPolarHBondContact O-CG 3.38Å; G29-R33 PolarHBondContact O-N 3.47Å; I30-R33 CarbonylContact O-C 3.59Å; I30-R33 PolarHBondContact O-N 3.2Å; R33-N36 PolarHBondContact O-N 2.98Å; R33-S37 WeakPolarHBondContact O-CB 3.14Å; R33-S37 PolarHBondContact O-N 3.03Å; R33-S37 PolarHBondContact O-OG 3.07Å |
| 34 | L | 60 | Low | 58.5 | Low | 105 Ų | 105 | 112.8 Ų | 112.8 | 55% | 0.55 | 55% | 0.545 | S | S | . | . | H | α-helix | trans | -70.2 | -41.3 | 179.1 | -161.7 | 121.9 | 0 | 0 | 0 | 110.5 | I30 Q31 S32 S37 N38 | I30-L34 VanDerWaalsContact O-CB 3.27Å; I30-L34 WeakPolarHBondContact O-CB 3.35Å; I30-L34 PolarHBondContact O-N 2.85Å; Q31-L34 PolarHBondContact O-N 3.49Å; S32-L34 VanDerWaalsContact C-N 3.35Å; L34-S37 WeakPolarHBondContact CA-OG 3.18Å; L34-S37 PolarHBondContact O-OG 3.46Å; L34-S37 VanDerWaalsContact O-OG 3.06Å; L34-N38 WeakPolarHBondContact O-CB 3.42Å; L34-N38 PolarHBondContact O-N 2.76Å; L34-N38 PolarHBondContact O-ND2 3.44Å; L34-N38 PolarHBondContact O-OD1 2.61Å |
| 35 | R | 58.6 | Low | 58.4 | Low | 142 Ų | 142 | 110.8 Ų | 110.8 | 54% | 0.536 | 54% | 0.538 | S | S | . | . | H | α-helix | trans | -63.2 | -41.6 | 171.7 | -82.7 | -73.8 | -179.7 | -168.6 | 0.8 | 112.8 | Q31 S32 N38 E39 | Q31-R35 VanDerWaalsContact O-CB 3.24Å; Q31-R35 WeakPolarHBondContact O-CB 3.23Å; Q31-R35 WeakPolarHBondContact O-CG 3.35Å; Q31-R35 PolarHBondContact O-N 2.8Å; S32-R35 PolarHBondContact O-N 2.88Å; R35-N38 VanDerWaalsContact CA-OD1 3.29Å; R35-N38 WeakPolarHBondContact CA-OD1 3.33Å; R35-N38 PolarHBondContact O-OD1 2.82Å; R35-E39 WeakPolarHBondContact O-CB 3.29Å; R35-E39 VanDerWaalsContact O-CD 3.32Å; R35-E39 WeakPolarHBondContact O-CG 3.24Å; R35-E39 PolarHBondContact O-N 2.7Å |
| 36 | N | 60.9 | Low | 58 | Low | 87 Ų | 87 | 104.1 Ų | 104.1 | 47% | 0.465 | 51% | 0.514 | S | S | . | . | H | α-helix | trans | -66 | -49.8 | 176.5 | -176.1 | -21.1 | 0 | 0 | 0 | 110.8 | S32 R33 N38 E39 Y40 | S32-N36 VanDerWaalsContact O-CB 3.23Å; S32-N36 WeakPolarHBondContact O-CB 3.27Å; S32-N36 PolarHBondContact O-N 3.42Å; R33-N36 PolarHBondContact O-N 2.98Å; N36-N38 VanDerWaalsContact C-N 3.29Å; N36-N38 PolarHBondContact O-N 3.41Å; N36-E39 PolarHBondContact O-N 3.19Å; N36-Y40 WeakPolarHBondContact O-CD2 3.34Å; N36-Y40 PolarHBondContact O-N 3.29Å; N36-Y40 WeakPolarHBondContact OD1-CD2 3.07Å; N36-Y40 WeakPolarHBondContact OD1-CE2 3.5Å |
| 37 | S | 58.7 | Low | 57.9 | Low | 79 Ų | 79 | 103.1 Ų | 103.1 | 55% | 0.552 | 51% | 0.509 | S | S | * | . | H | α-helix | trans | -64.1 | -30.6 | -178.9 | 52.5 | 0 | 0 | 0 | 0 | 113.9 | R33 L34 | R33-S37 WeakPolarHBondContact O-CB 3.14Å; R33-S37 PolarHBondContact O-N 3.03Å; R33-S37 PolarHBondContact O-OG 3.07Å; L34-S37 WeakPolarHBondContact CA-OG 3.18Å; L34-S37 PolarHBondContact O-OG 3.46Å; L34-S37 VanDerWaalsContact O-OG 3.06Å |
| 38 | N | 57 | Low | 57.8 | Low | 44 Ų | 44 | 103.2 Ų | 103.2 | 24% | 0.235 | 51% | 0.514 | C | S | . | . | H | α-helix | trans | -84.8 | -7.2 | 174.5 | 67.5 | 30.9 | 0 | 0 | 0 | 113.8 | L34 R35 N36 R47 | L34-N38 WeakPolarHBondContact O-CB 3.42Å; L34-N38 PolarHBondContact O-N 2.76Å; L34-N38 PolarHBondContact O-ND2 3.44Å; L34-N38 PolarHBondContact O-OD1 2.61Å; R35-N38 VanDerWaalsContact CA-OD1 3.29Å; R35-N38 WeakPolarHBondContact CA-OD1 3.33Å; R35-N38 PolarHBondContact O-OD1 2.82Å; N36-N38 VanDerWaalsContact C-N 3.29Å; N36-N38 PolarHBondContact O-N 3.41Å; N38-R47 VanDerWaalsContact C-NH2 3.32Å; N38-R47 PolarHBondContact O-NH2 3.17Å; N38-R47 PolarHBondContact OD1-NH2 3.18Å |
| 39 | E | 54.5 | Low | 57.7 | Low | 97 Ų | 97 | 99.5 Ų | 99.5 | 45% | 0.453 | 51% | 0.506 | S | S | . | . | H | α-helix | trans | -90.2 | -35.5 | 176.8 | -82.5 | 167.8 | -174.7 | 0 | 0 | 113.3 | R35 N36 R47 | R35-E39 WeakPolarHBondContact O-CB 3.29Å; R35-E39 VanDerWaalsContact O-CD 3.32Å; R35-E39 WeakPolarHBondContact O-CG 3.24Å; R35-E39 PolarHBondContact O-N 2.7Å; N36-E39 PolarHBondContact O-N 3.19Å; E39-R47 IonicContact OE1-NH1 3.9Å |
| 40 | Y | 53.1 | Low | 57.6 | Low | 197 Ų | 197 | 105.2 Ų | 105.2 | 77% | 0.773 | 52% | 0.523 | S | S | * | . | H | α-helix | trans | -86.1 | -22.7 | -176.3 | -73 | -81.7 | 0 | 0 | 0 | 115.3 | N36 | N36-Y40 WeakPolarHBondContact O-CD2 3.34Å; N36-Y40 PolarHBondContact O-N 3.29Å; N36-Y40 WeakPolarHBondContact OD1-CD2 3.07Å; N36-Y40 WeakPolarHBondContact OD1-CE2 3.5Å |
| 41 | N | 56.4 | Low | 57.4 | Low | 141 Ų | 141 | 110.8 Ų | 110.8 | 75% | 0.754 | 55% | 0.545 | S | S | * | . | S | Bend | trans | -101.3 | -15.1 | -177.2 | -161.4 | 3.4 | 0 | 0 | 0 | 113.9 | N43 | N41-N43 PolarHBondContact O-N 2.8Š|
| 42 | L | 55.1 | Low | 57.1 | Low | 74 Ų | 74 | 109 Ų | 109 | 39% | 0.387 | 55% | 0.55 | S | S | . | . | S | Bend | trans | -96.5 | 100.1 | 173.7 | -63.2 | 177.1 | 0 | 0 | 0 | 106.6 | R47 | L42-R47 HydrophobicContact CB-CG 4.34Š|
| 43 | N | 54.2 | Low | 57 | Low | 82 Ų | 82 | 111.4 Ų | 111.4 | 44% | 0.439 | 57% | 0.567 | S | S | . | * | | | trans | -45.5 | 140.1 | 173.9 | 89.7 | 50.9 | 0 | 0 | 0 | 109 | N41 L45 T46 | N41-N43 PolarHBondContact O-N 2.8Å; N43-L45 PolarHBondContact O-N 3.31Å; N43-L45 VanDerWaalsContact OD1-C 3.29Å; N43-L45 WeakPolarHBondContact OD1-CA 3Å; N43-L45 WeakPolarHBondContact OD1-CB 3.13Å; N43-L45 PolarHBondContact OD1-N 3.37Å; N43-T46 VanDerWaalsContact CG-OG1 3.24Å; N43-T46 PolarHBondContact N-OG1 2.98Å; N43-T46 PolarHBondContact ND2-OG1 3.04Å; N43-T46 PolarHBondContact O-N 3.42Å; N43-T46 PolarHBondContact O-OG1 2.8Å; N43-T46 PolarHBondContact OD1-N 2.75Å; N43-T46 PolarHBondContact OD1-OG1 3.42Å |
| 44 | P | 54.1 | Low | 57 | Low | 110 Ų | 110 | 109.4 Ų | 109.4 | 71% | 0.714 | 57% | 0.571 | S | S | * | * | H | α-helix | trans | -55.1 | -29.3 | -176.9 | -27.3 | 33.4 | 0 | 0 | 0 | 113.7 | R47 | P44-R47 PolarHBondContact O-N 2.99Å |
| 45 | L | 57.6 | Low | 57 | Low | 121 Ų | 121 | 112 Ų | 112 | 63% | 0.634 | 58% | 0.582 | S | S | * | * | H | α-helix | trans | -68.4 | -32.8 | 177.5 | -160.3 | 70.9 | 0 | 0 | 0 | 112.5 | N43 T48 N49 | N43-L45 PolarHBondContact O-N 3.31Å; N43-L45 VanDerWaalsContact OD1-C 3.29Å; N43-L45 WeakPolarHBondContact OD1-CA 3Å; N43-L45 WeakPolarHBondContact OD1-CB 3.13Å; N43-L45 PolarHBondContact OD1-N 3.37Å; L45-T48 PolarHBondContact O-OG1 2.84Å; L45-N49 PolarHBondContact O-ND2 3.42Å |
| 46 | T | 54.1 | Low | 57.2 | Low | 56 Ų | 56 | 110.4 Ų | 110.4 | 34% | 0.344 | 59% | 0.59 | S | S | . | * | H | α-helix | trans | -74.9 | -28 | 176.7 | 32.5 | 0 | 0 | 0 | 0 | 112.3 | N43 | N43-T46 VanDerWaalsContact CG-OG1 3.24Å; N43-T46 PolarHBondContact N-OG1 2.98Å; N43-T46 PolarHBondContact ND2-OG1 3.04Å; N43-T46 PolarHBondContact O-N 3.42Å; N43-T46 PolarHBondContact O-OG1 2.8Å; N43-T46 PolarHBondContact OD1-N 2.75Å; N43-T46 PolarHBondContact OD1-OG1 3.42Å |
| 47 | R | 54.8 | Low | 57.4 | Low | 95 Ų | 95 | 111.2 Ų | 111.2 | 36% | 0.358 | 61% | 0.608 | S | S | . | * | H | α-helix | trans | -65.7 | -43.6 | 174.8 | -77.6 | -173.7 | 169 | -164.9 | -3.4 | 112.5 | N38 E39 L42 P44 N49 | N38-R47 VanDerWaalsContact C-NH2 3.32Å; N38-R47 PolarHBondContact O-NH2 3.17Å; N38-R47 PolarHBondContact OD1-NH2 3.18Å; E39-R47 IonicContact OE1-NH1 3.9Å; L42-R47 HydrophobicContact CB-CG 4.34Å; P44-R47 PolarHBondContact O-N 2.99Å; R47-N49 VanDerWaalsContact C-N 3.29Å; R47-N49 PolarHBondContact O-N 3.03Å |
| 48 | T | 56.5 | Low | 57.5 | Low | 90 Ų | 90 | 111.5 Ų | 111.5 | 55% | 0.552 | 62% | 0.616 | S | S | * | * | H | α-helix | trans | -68.1 | -31.1 | -177.9 | 48.2 | 0 | 0 | 0 | 0 | 112.3 | L45 | L45-T48 PolarHBondContact O-OG1 2.84Å |
| 49 | N | 58.6 | Low | 57.6 | Low | 91 Ų | 91 | 113.4 Ų | 113.4 | 49% | 0.487 | 64% | 0.638 | S | S | . | * | H | α-helix | trans | -78.4 | -26.6 | -174.2 | -61.8 | -18.1 | 0 | 0 | 0 | 113.4 | L45 R47 K51 A52 S53 | L45-N49 PolarHBondContact O-ND2 3.42Å; R47-N49 VanDerWaalsContact C-N 3.29Å; R47-N49 PolarHBondContact O-N 3.03Å; N49-K51 VanDerWaalsContact C-N 3.34Å; N49-K51 PolarHBondContact O-N 3.4Å; N49-A52 PolarHBondContact O-N 3.36Å; N49-S53 PolarHBondContact O-N 3.42Å |
| 50 | Q | 58.3 | Low | 58.1 | Low | 153 Ų | 153 | 115.1 Ų | 115.1 | 72% | 0.715 | 65% | 0.654 | S | S | * | * | H | α-helix | trans | -68.3 | -30.8 | -178.6 | -74.7 | -172.2 | 6.9 | 0 | 0 | 113.5 | | |
| 51 | K | 57.3 | Low | 58.5 | Low | 196 Ų | 196 | 111.6 Ų | 111.6 | 85% | 0.852 | 65% | 0.654 | S | S | * | * | H | α-helix | trans | -88 | -22.2 | 175.5 | -74.9 | -165.4 | 172.1 | -171.5 | 0 | 113.6 | N49 | N49-K51 VanDerWaalsContact C-N 3.34Å; N49-K51 PolarHBondContact O-N 3.4Å |
| 52 | A | 55.7 | Low | 58.9 | Low | 78 Ų | 78 | 110.3 Ų | 110.3 | 65% | 0.645 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -78 | -21.3 | -179 | 0 | 0 | 0 | 0 | 0 | 113.2 | N49 L54 | N49-A52 PolarHBondContact O-N 3.36Å; A52-L54 PolarHBondContact O-N 3.08Å |
| 53 | S | 60 | Low | 59.5 | Low | 100 Ų | 100 | 110.5 Ų | 110.5 | 70% | 0.699 | 67% | 0.665 | S | S | * | * | | | trans | -99 | 53.9 | -174.6 | -168.6 | 0 | 0 | 0 | 0 | 113.1 | N49 | N49-S53 PolarHBondContact O-N 3.42Š|
| 54 | L | 61.1 | Low | 59.9 | Low | 160 Ų | 160 | 111.2 Ų | 111.2 | 84% | 0.838 | 68% | 0.677 | S | S | * | * | | | trans | -115.8 | 39.8 | 165.9 | -150 | 88.9 | 0 | 0 | 0 | 111.2 | A52 | A52-L54 PolarHBondContact O-N 3.08Š|
| 55 | M | 61.6 | Low | 60.5 | Low | 160 Ų | 160 | 115 Ų | 115 | 79% | 0.788 | 68% | 0.682 | S | S | * | * | S | Bend | trans | -107.3 | 117.4 | 162.6 | -78.5 | -138.2 | 73.4 | 0 | 0 | 108.2 | A57 | M55-A57 PolarHBondContact O-N 3.34Å; M55-A57 VanDerWaalsContact O-N 3.08Å |
| 56 | P | 62.5 | Low | 60.4 | Low | 108 Ų | 108 | 118.5 Ų | 118.5 | 70% | 0.701 | 69% | 0.686 | S | S | * | * | | | trans | -57.8 | 116.8 | 168.9 | -17.8 | 29.6 | 0 | 0 | 0 | 108 | A58 | P56-A58 PolarHBondContact O-N 2.83Š|
| 57 | A | 64.4 | Low | 60.5 | Low | 103 Ų | 103 | 125.4 Ų | 125.4 | 85% | 0.851 | 71% | 0.712 | S | S | * | * | S | Bend | trans | -67.7 | 20.2 | 177.8 | 0 | 0 | 0 | 0 | 0 | 113.7 | M55 | M55-A57 PolarHBondContact O-N 3.34Å; M55-A57 VanDerWaalsContact O-N 3.08Å |
| 58 | A | 60 | Low | 60.6 | Low | 86 Ų | 86 | 129.7 Ų | 129.7 | 71% | 0.711 | 73% | 0.728 | S | S | * | * | | | trans | -135.6 | 71.9 | -165.1 | 0 | 0 | 0 | 0 | 0 | 112.1 | P56 | P56-A58 PolarHBondContact O-N 2.83Š|
| 59 | A | 59.9 | Low | 60.5 | Low | 84 Ų | 84 | 132.2 Ų | 132.2 | 69% | 0.694 | 74% | 0.738 | S | S | * | * | | | trans | -156.2 | 58 | 140.5 | 0 | 0 | 0 | 0 | 0 | 108.4 | T61 | A59-T61 PolarHBondContact O-N 2.84Š|
| 60 | V | 65.9 | Low | 60.3 | Low | 132 Ų | 132 | 134.6 Ų | 134.6 | 80% | 0.8 | 76% | 0.756 | S | S | * | * | | | trans | -66.9 | 85.4 | 160.8 | -179.4 | 0 | 0 | 0 | 0 | 105.9 | P62 | V60-P62 WeakPolarHBondContact O-CD 3.21Š|
| 61 | T | 61.7 | Low | 60.2 | Low | 124 Ų | 124 | 137.7 Ų | 137.7 | 76% | 0.761 | 76% | 0.761 | S | S | * | * | | | trans | -71.2 | 112.8 | 166.6 | 21.6 | 0 | 0 | 0 | 0 | 106.5 | A59 A63 | A59-T61 PolarHBondContact O-N 2.84Å; T61-A63 PolarHBondContact O-N 2.93Å |
| 62 | P | 63.9 | Low | 60.3 | Low | 113 Ų | 113 | 133.4 Ų | 133.4 | 73% | 0.734 | 75% | 0.751 | S | S | * | * | | | trans | -60.1 | 131.2 | 176.9 | 24.2 | -32 | 0 | 0 | 0 | 108.6 | V60 S64 | V60-P62 WeakPolarHBondContact O-CD 3.21Å; P62-S64 PolarHBondContact O-N 3.25Å |
| 63 | A | 67.2 | Low | 60.5 | Low | 78 Ų | 78 | 139.4 Ų | 139.4 | 65% | 0.645 | 76% | 0.763 | S | S | * | * | | | trans | -54.5 | 109.2 | 176.1 | 0 | 0 | 0 | 0 | 0 | 109.2 | T61 K65 | T61-A63 PolarHBondContact O-N 2.93Å; A63-K65 PolarHBondContact O-N 2.88Å |
| 64 | S | 64 | Low | 60.4 | Low | 98 Ų | 98 | 139.6 Ų | 139.6 | 69% | 0.685 | 76% | 0.763 | S | S | * | * | | | trans | -60.4 | 100.7 | 177.7 | 174.6 | 0 | 0 | 0 | 0 | 109.1 | P62 R66 | P62-S64 PolarHBondContact O-N 3.25Å; S64-R66 PolarHBondContact O-N 2.86Å |
| 65 | K | 65 | Low | 60.4 | Low | 189 Ų | 189 | 140.2 Ų | 140.2 | 82% | 0.822 | 77% | 0.766 | S | S | * | * | | | trans | -74.8 | 56.9 | 171.5 | -60.7 | -69.8 | -173.9 | 177.9 | 0 | 109.6 | A63 K67 | A63-K65 PolarHBondContact O-N 2.88Å; K65-K67 PolarHBondContact O-N 3.27Å |
| 66 | R | 56.5 | Low | 60.3 | Low | 194 Ų | 194 | 137.4 Ų | 137.4 | 73% | 0.732 | 76% | 0.763 | S | S | * | * | | | trans | -81.8 | 71.2 | 165.6 | -79.2 | -160.5 | 178.5 | -163.6 | 4.1 | 109.8 | S64 R68 | S64-R66 PolarHBondContact O-N 2.86Å; R66-R68 PolarHBondContact O-N 3.01Å |
| 67 | K | 55 | Low | 60.1 | Low | 202 Ų | 202 | 137.9 Ų | 137.9 | 88% | 0.878 | 77% | 0.766 | S | S | * | * | | | trans | -82.9 | 75.1 | 153.5 | -75.6 | -166.4 | 177.2 | -173.4 | 0 | 107.6 | K65 | K65-K67 PolarHBondContact O-N 3.27Š|
| 68 | R | 56.9 | Low | 60.4 | Low | 184 Ų | 184 | 142 Ų | 142 | 69% | 0.694 | 77% | 0.767 | S | S | * | * | | | trans | -100.5 | 96.8 | 160.7 | -98 | -170.6 | -134.1 | 145.9 | 0.9 | 107.9 | R66 T70 | R66-R68 PolarHBondContact O-N 3.01Å; R68-T70 PolarHBondContact O-N 2.8Å |
| 69 | N | 55.6 | Low | 61 | Low | 144 Ų | 144 | 145 Ų | 145 | 77% | 0.77 | 77% | 0.771 | S | S | * | * | | | trans | -48.2 | 85 | 153.4 | 51.9 | -3.9 | 0 | 0 | 0 | 110.6 | R71 | N69-R71 PolarHBondContact O-N 2.9Š|
| 70 | T | 54.7 | Low | 61.5 | Low | 140 Ų | 140 | 146.8 Ų | 146.8 | 86% | 0.859 | 78% | 0.776 | S | S | * | * | | | trans | -70.1 | 89.5 | 166.5 | -49.1 | 0 | 0 | 0 | 0 | 107.7 | R68 | R68-T70 PolarHBondContact O-N 2.8Š|
| 71 | R | 55.1 | Low | 61.9 | Low | 218 Ų | 218 | 148 Ų | 148 | 82% | 0.823 | 78% | 0.776 | S | S | * | * | | | trans | -66.4 | 144.6 | 170.9 | -154 | -171.2 | -177.6 | -175.1 | 0.3 | 107.9 | N69 | N69-R71 PolarHBondContact O-N 2.9Š|
| 72 | V | 59.2 | Low | 62.1 | Low | 107 Ų | 107 | 147.6 Ų | 147.6 | 65% | 0.648 | 78% | 0.776 | S | S | * | * | | | trans | 79.8 | 87.6 | 160.5 | -152.6 | 0 | 0 | 0 | 0 | 116 | C74 | V72-C74 WeakPolarHBondContact CG1-SG 3.43Š|
| 73 | K | 61.3 | Low | 62.2 | Low | 203 Ų | 203 | 153.8 Ų | 153.8 | 88% | 0.883 | 80% | 0.8 | S | S | * | * | | | trans | -108.9 | 100.6 | 143.7 | -134.4 | 174.8 | -172.6 | -176.8 | 0 | 106.7 | L75 | K73-L75 PolarHBondContact O-N 3Š|
| 74 | C | 56.9 | Low | 61.9 | Low | 105 Ų | 105 | 157.6 Ų | 157.6 | 71% | 0.709 | 81% | 0.808 | S | S | * | * | | | trans | -55.6 | 104.5 | 171.8 | -54.2 | 0 | 0 | 0 | 0 | 107.8 | V72 | V72-C74 WeakPolarHBondContact CG1-SG 3.43Š|
| 75 | L | 61.1 | Low | 61.8 | Low | 173 Ų | 173 | 160.7 Ų | 160.7 | 91% | 0.906 | 81% | 0.814 | S | S | * | * | P | Polyproline II helix | trans | -86.4 | 116.3 | 163.1 | -82.5 | 156.1 | 0 | 0 | 0 | 106.3 | K73 | K73-L75 PolarHBondContact O-N 3Š|
| 76 | S | 59.4 | Low | 61.6 | Low | 101 Ų | 101 | 159.2 Ų | 159.2 | 71% | 0.706 | 81% | 0.814 | S | S | * | * | P | Polyproline II helix | trans | -53 | 161.3 | -169.6 | -59.3 | 0 | 0 | 0 | 0 | 114.7 | Q78 | S76-Q78 PolarHBondContact O-N 3.4Š|
| 77 | P | 59.7 | Low | 61.9 | Low | 118 Ų | 118 | 157.1 Ų | 157.1 | 77% | 0.766 | 82% | 0.819 | S | S | * | * | P | Polyproline II helix | trans | -55.1 | 131.7 | -172.5 | -23 | 33.2 | 0 | 0 | 0 | 112.6 | N79 | P77-N79 PolarHBondContact O-N 3.27Š|
| 78 | Q | 69.1 | Low | 62.4 | Low | 190 Ų | 190 | 154.3 Ų | 154.3 | 89% | 0.888 | 82% | 0.815 | S | S | * | * | P | Polyproline II helix | trans | -57.3 | 122.3 | 166.2 | -143.6 | 90.3 | 39.4 | 0 | 0 | 107.6 | S76 | S76-Q78 PolarHBondContact O-N 3.4Š|
| 79 | N | 73.6 | Confident | 62.7 | Low | 147 Ų | 147 | 152.3 Ų | 152.3 | 79% | 0.786 | 82% | 0.823 | S | S | * | * | P | Polyproline II helix | trans | -53.5 | 140.5 | 179.1 | -65 | -46.7 | 0 | 0 | 0 | 111 | P77 | P77-N79 PolarHBondContact O-N 3.27Š|
| 80 | P | 70.9 | Confident | 63.2 | Low | 123 Ų | 123 | 152.9 Ų | 152.9 | 80% | 0.799 | 83% | 0.827 | S | S | * | * | P | Polyproline II helix | trans | -64.9 | 138.5 | 179.2 | 25.9 | -32.4 | 0 | 0 | 0 | 111.2 | | |
| 81 | I | 73.7 | Confident | 63.9 | Low | 156 Ų | 156 | 153.9 Ų | 153.9 | 80% | 0.8 | 83% | 0.825 | S | S | * | * | P | Polyproline II helix | trans | -70.6 | 130.9 | 173.8 | -60 | 170.2 | 0 | 0 | 0 | 107.8 | | |
| 82 | P | 65.1 | Low | 64.6 | Low | 116 Ų | 116 | 148.6 Ų | 148.6 | 75% | 0.753 | 83% | 0.825 | S | S | * | * | P | Polyproline II helix | trans | -66.8 | 146.1 | 176.9 | 27.4 | -32.3 | 0 | 0 | 0 | 111.4 | | |
| 83 | I | 65.7 | Low | 65.1 | Low | 244 Ų | 244 | 152.4 Ų | 152.4 | 100% | 1.251 | 84% | 0.841 | S | S | * | * | | | trans | -63.5 | 0 | -176.7 | -58.7 | 169.5 | 0 | 0 | 0 | 111.5 | | |