| 1 | M | 39.8 | Very low | 50.5 | Low | 245 Ų | 245 | 159.3 Ų | 159.3 | 100% | 1.207 | 81% | 0.809 | S | S | * | * | | | | 0 | 96.7 | 0 | -66.6 | -58.3 | -179.8 | 0 | 0 | 108.5 | | |
| 2 | S | 52.2 | Low | 50.6 | Low | 119 Ų | 119 | 157 Ų | 157 | 83% | 0.832 | 79% | 0.793 | S | S | * | * | | | trans | -148.8 | 106.9 | 168.3 | 178 | 0 | 0 | 0 | 0 | 105.6 | | |
| 3 | P | 46.9 | Very low | 50.9 | Low | 101 Ų | 101 | 149.8 Ų | 149.8 | 66% | 0.656 | 77% | 0.767 | S | S | * | * | | | trans | -93.7 | 155.7 | 168.5 | 36.4 | -27.1 | 0 | 0 | 0 | 108.8 | | |
| 4 | D | 54.3 | Low | 51.3 | Low | 130 Ų | 130 | 150.3 Ų | 150.3 | 70% | 0.695 | 76% | 0.764 | S | S | * | * | | | trans | 80.4 | 129.9 | 156.1 | -52.7 | -42.1 | 0 | 0 | 0 | 117.8 | | |
| 5 | R | 49.9 | Very low | 51.7 | Low | 173 Ų | 173 | 153.7 Ų | 153.7 | 65% | 0.653 | 77% | 0.766 | S | S | * | * | | | cis | -168.9 | 117.1 | -6 | -121.8 | 150.3 | 170.7 | -122.6 | 16.9 | 102.3 | H7 | R5-H7 WeakPolarHBondContact CD-CE1 3.18Å; R5-H7 WeakPolarHBondContact CB-ND1 3.35Å; R5-H7 PolarHBondContact O-N 3.05Å; R5-H7 PolarHBondContact NH1-CE1 3.47Å; R5-H7 PolarHBondContact NH1-NE2 2.81Å |
| 6 | I | 55.2 | Low | 52.2 | Low | 184 Ų | 184 | 151.2 Ų | 151.2 | 94% | 0.944 | 77% | 0.768 | S | S | * | * | | | trans | -71.9 | 75.4 | 168.9 | -58.2 | 171.2 | 0 | 0 | 0 | 106.1 | G8 | I6-G8 PolarHBondContact O-N 3.46Š|
| 7 | H | 50.4 | Low | 52.4 | Low | 120 Ų | 120 | 154.1 Ų | 154.1 | 56% | 0.556 | 77% | 0.774 | S | S | * | * | | | trans | -75.6 | 106.2 | 166.2 | -72.1 | 121.6 | 0 | 0 | 0 | 106.8 | R5 R9 | R5-H7 WeakPolarHBondContact CD-CE1 3.18Å; R5-H7 WeakPolarHBondContact CB-ND1 3.35Å; R5-H7 PolarHBondContact O-N 3.05Å; R5-H7 PolarHBondContact NH1-CE1 3.47Å; R5-H7 PolarHBondContact NH1-NE2 2.81Å; H7-R9 PolarHBondContact O-N 3.08Å |
| 8 | G | 49.6 | Very low | 52.7 | Low | 79 Ų | 79 | 151.7 Ų | 151.7 | 81% | 0.814 | 77% | 0.774 | S | S | * | * | | | trans | -57.4 | 81.8 | 166.9 | 0 | 0 | 0 | 0 | 0 | 111.1 | I6 R10 | I6-G8 PolarHBondContact O-N 3.46Å; G8-R10 VanDerWaalsContact C-N 3.34Å; G8-R10 PolarHBondContact O-N 3.33Å |
| 9 | R | 47.7 | Very low | 53.4 | Low | 244 Ų | 244 | 147.1 Ų | 147.1 | 92% | 0.921 | 77% | 0.768 | S | S | * | * | | | trans | -66.8 | 95.3 | 170.3 | -93.8 | -170.4 | 179.4 | -137.5 | 1.9 | 108.4 | H7 | H7-R9 PolarHBondContact O-N 3.08Š|
| 10 | R | 51.6 | Low | 53.8 | Low | 167 Ų | 167 | 148.1 Ų | 148.1 | 63% | 0.63 | 77% | 0.772 | S | S | * | * | | | | 69.7 | 70.6 | 129.3 | -158.2 | 174.8 | -174.1 | -158.7 | -0.8 | 115.2 | G8 E12 | G8-R10 VanDerWaalsContact C-N 3.34Å; G8-R10 PolarHBondContact O-N 3.33Å; R10-E12 HydrophobicContact CG-CB 3.78Å; R10-E12 IonicContact NE-OE2 3.4Å; R10-E12 PolarHBondContact NE-OE2 3.15Å; R10-E12 PolarHBondContact O-N 3.11Å |
| 11 | L | 58.2 | Low | 54.1 | Low | 190 Ų | 190 | 145.4 Ų | 145.4 | 100% | 0.995 | 76% | 0.764 | S | S | * | * | | | trans | -70.8 | 72.1 | 152.8 | -73.3 | 167.8 | 0 | 0 | 0 | 109.1 | | |
| 12 | E | 51.8 | Low | 55.5 | Low | 132 Ų | 132 | 145.8 Ų | 145.8 | 62% | 0.617 | 75% | 0.752 | S | S | * | * | | | trans | -135.5 | 111.4 | -179.1 | -151.7 | 174.3 | -149 | 0 | 0 | 109 | R10 Q14 | R10-E12 HydrophobicContact CG-CB 3.78Å; R10-E12 IonicContact NE-OE2 3.4Å; R10-E12 PolarHBondContact NE-OE2 3.15Å; R10-E12 PolarHBondContact O-N 3.11Å; E12-Q14 VanDerWaalsContact O-N 3.14Å; E12-Q14 PolarHBondContact O-N 2.96Å |
| 13 | S | 54.2 | Low | 56.4 | Low | 64 Ų | 64 | 145.2 Ų | 145.2 | 45% | 0.448 | 74% | 0.743 | S | S | . | * | | | trans | -52.7 | 117.1 | 171.8 | -57.6 | 0 | 0 | 0 | 0 | 108.8 | Y15 | S13-Y15 WeakPolarHBondContact O-CD2 3.34Å; S13-Y15 PolarHBondContact O-N 3Å |
| 14 | Q | 56.7 | Low | 57.1 | Low | 156 Ų | 156 | 146.2 Ų | 146.2 | 73% | 0.729 | 75% | 0.748 | S | S | * | * | | | trans | -75.4 | 92.4 | 178.8 | -71.1 | -171.5 | -9.9 | 0 | 0 | 109.4 | E12 S16 | E12-Q14 VanDerWaalsContact O-N 3.14Å; E12-Q14 PolarHBondContact O-N 2.96Å; Q14-S16 PolarHBondContact O-N 2.95Å |
| 15 | Y | 56.9 | Low | 57.6 | Low | 201 Ų | 201 | 143.4 Ų | 143.4 | 79% | 0.788 | 74% | 0.737 | S | S | * | * | | | trans | -78.8 | 90.2 | 166.4 | -62.6 | -74.6 | 0 | 0 | 0 | 109.6 | S13 K17 | S13-Y15 WeakPolarHBondContact O-CD2 3.34Å; S13-Y15 PolarHBondContact O-N 3Å; Y15-K17 PolarHBondContact O-N 3.43Å |
| 16 | S | 60.2 | Low | 58.2 | Low | 114 Ų | 114 | 143.8 Ų | 143.8 | 80% | 0.797 | 75% | 0.746 | S | S | * | * | | | trans | -76.3 | 76 | 162 | 47.1 | 0 | 0 | 0 | 0 | 109.6 | Q14 S18 | Q14-S16 PolarHBondContact O-N 2.95Å; S16-S18 VanDerWaalsContact C-N 3.35Å; S16-S18 PolarHBondContact O-N 3.18Å; S16-S18 VanDerWaalsContact O-N 3.11Å |
| 17 | K | 54.6 | Low | 58.4 | Low | 201 Ų | 201 | 139.5 Ų | 139.5 | 87% | 0.874 | 73% | 0.728 | S | S | * | * | | | trans | -74.5 | 88.8 | 163.4 | -100.4 | -178.1 | 178.2 | 176.5 | 0 | 108.2 | Y15 | Y15-K17 PolarHBondContact O-N 3.43Š|
| 18 | S | 58.9 | Low | 58.7 | Low | 111 Ų | 111 | 140.9 Ų | 140.9 | 78% | 0.776 | 74% | 0.739 | S | S | * | * | P | Polyproline II helix | trans | -78.3 | 141.3 | 164.7 | 61.7 | 0 | 0 | 0 | 0 | 109.9 | S16 | S16-S18 VanDerWaalsContact C-N 3.35Å; S16-S18 PolarHBondContact O-N 3.18Å; S16-S18 VanDerWaalsContact O-N 3.11Å |
| 19 | G | 64.9 | Low | 58.7 | Low | 64 Ų | 64 | 140.8 Ų | 140.8 | 66% | 0.66 | 73% | 0.73 | S | S | * | * | P | Polyproline II helix | trans | -63.1 | 170.4 | 176.9 | 0 | 0 | 0 | 0 | 0 | 113.7 | P21 | G19-P21 VanDerWaalsContact O-N 3.17Š|
| 20 | I | 61.9 | Low | 58.9 | Low | 166 Ų | 166 | 134.5 Ų | 134.5 | 85% | 0.851 | 72% | 0.723 | S | S | * | * | P | Polyproline II helix | trans | -51.4 | 120.1 | -178.5 | -59.1 | 171.6 | 0 | 0 | 0 | 109.4 | R22 | I20-R22 PolarHBondContact O-N 3.13Š|
| 21 | P | 61 | Low | 59 | Low | 93 Ų | 93 | 135.3 Ų | 135.3 | 60% | 0.604 | 74% | 0.735 | S | S | * | * | P | Polyproline II helix | trans | -62.7 | 123.9 | 177.8 | 23.7 | -30.8 | 0 | 0 | 0 | 109.1 | G19 V23 | G19-P21 VanDerWaalsContact O-N 3.17Å; P21-V23 PolarHBondContact O-N 3.21Å |
| 22 | R | 67.9 | Low | 58.8 | Low | 252 Ų | 252 | 134.6 Ų | 134.6 | 95% | 0.951 | 73% | 0.725 | S | S | * | * | S | Bend | trans | -72.5 | -5.8 | 177.9 | -166.7 | 173.8 | 162.1 | 175.9 | -4.5 | 112.6 | I20 | I20-R22 PolarHBondContact O-N 3.13Š|
| 23 | V | 72.1 | Confident | 58.7 | Low | 108 Ų | 108 | 135.7 Ų | 135.7 | 66% | 0.655 | 73% | 0.734 | S | S | * | * | S | Bend | trans | -123.4 | 135.8 | -177.5 | -171.8 | 0 | 0 | 0 | 0 | 108.5 | P21 | P21-V23 PolarHBondContact O-N 3.21Š|
| 24 | T | 62.1 | Low | 58.8 | Low | 122 Ų | 122 | 138.5 Ų | 138.5 | 75% | 0.748 | 75% | 0.753 | S | S | * | * | | | trans | -62.3 | 128.9 | 176.7 | 33.9 | 0 | 0 | 0 | 0 | 110.6 | H26 | T24-H26 PolarHBondContact O-N 2.83Š|
| 25 | P | 64.1 | Low | 58.8 | Low | 71 Ų | 71 | 137 Ų | 137 | 46% | 0.461 | 75% | 0.75 | S | S | . | * | | | trans | -62.6 | 129 | 171.9 | -10.5 | 22.3 | 0 | 0 | 0 | 109.2 | T27 L28 | P25-T27 PolarHBondContact O-N 2.91Å; P25-L28 HydrophobicContact CB-CD2 4.19Å; P25-L28 HydrophobicContact CG-CD2 4.07Å |
| 26 | H | 62.4 | Low | 58.8 | Low | 181 Ų | 181 | 131.2 Ų | 131.2 | 84% | 0.838 | 74% | 0.737 | S | S | * | * | S | Bend | trans | -74.9 | 0.5 | -179.3 | 15.6 | -77.6 | 0 | 0 | 0 | 112.9 | T24 | T24-H26 PolarHBondContact O-N 2.83Š|
| 27 | T | 58.7 | Low | 58.7 | Low | 94 Ų | 94 | 131.6 Ų | 131.6 | 58% | 0.577 | 74% | 0.737 | S | S | * | * | | | trans | -145.3 | 92.9 | -176.4 | -42.4 | 0 | 0 | 0 | 0 | 108.2 | P25 | P25-T27 PolarHBondContact O-N 2.91Š|
| 28 | L | 56.7 | Low | 59 | Low | 148 Ų | 148 | 128.7 Ų | 128.7 | 78% | 0.775 | 73% | 0.729 | S | S | * | * | S | Bend | trans | -90.1 | -7.8 | -174.6 | -70.7 | 175 | 0 | 0 | 0 | 114.1 | P25 | P25-L28 HydrophobicContact CB-CD2 4.19Å; P25-L28 HydrophobicContact CG-CD2 4.07Å |
| 29 | A | 50.3 | Low | 58.9 | Low | 77 Ų | 77 | 128.3 Ų | 128.3 | 64% | 0.636 | 72% | 0.718 | S | S | * | * | | | trans | -165.6 | 126.6 | 174.8 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 30 | C | 51 | Low | 58.5 | Low | 113 Ų | 113 | 133.8 Ų | 133.8 | 76% | 0.764 | 72% | 0.72 | S | S | * | * | | | trans | -62 | 137.7 | 154.3 | -85.6 | 0 | 0 | 0 | 0 | 107.7 | F32 | C30-F32 PolarHBondContact O-N 3.36Š|
| 31 | M | 55.2 | Low | 58.3 | Low | 183 Ų | 183 | 132 Ų | 132 | 90% | 0.901 | 71% | 0.711 | S | S | * | * | S | Bend | trans | -59.9 | 15.8 | -172.6 | -74.7 | -167.2 | 70.5 | 0 | 0 | 116.5 | | |
| 32 | F | 52.3 | Low | 58.3 | Low | 176 Ų | 176 | 135.7 Ų | 135.7 | 77% | 0.772 | 72% | 0.72 | S | S | * | * | S | Bend | trans | -118.5 | 98 | -179.6 | -65.9 | -79 | 0 | 0 | 0 | 110.4 | C30 | C30-F32 PolarHBondContact O-N 3.36Š|
| 33 | L | 50.9 | Low | 57.8 | Low | 155 Ų | 155 | 130.8 Ų | 130.8 | 81% | 0.812 | 70% | 0.703 | S | S | * | * | | | trans | 74 | 114.4 | 155 | -53.4 | 168.4 | 0 | 0 | 0 | 117.1 | L35 | L33-L35 PolarHBondContact O-N 2.89Š|
| 34 | S | 56.3 | Low | 57 | Low | 122 Ų | 122 | 134.2 Ų | 134.2 | 85% | 0.853 | 71% | 0.711 | S | S | * | * | | | trans | -39.9 | 95.5 | 169.7 | 53.4 | 0 | 0 | 0 | 0 | 114.8 | | |
| 35 | L | 56.8 | Low | 56.7 | Low | 124 Ų | 124 | 131.4 Ų | 131.4 | 65% | 0.649 | 69% | 0.692 | S | S | * | * | | | trans | -123.7 | 133.8 | 171.8 | -71.6 | -179.2 | 0 | 0 | 0 | 110.2 | L33 L39 | L33-L35 PolarHBondContact O-N 2.89Å; L35-L39 HydrophobicContact CB-CB 4.46Å; L35-L39 HydrophobicContact CB-CD1 3.86Å; L35-L39 HydrophobicContact CD1-CD1 3.98Å; L35-L39 HydrophobicContact CD2-CD1 3.67Å; L35-L39 HydrophobicContact CG-CD1 4.02Å |
| 36 | P | 57.3 | Low | 56.1 | Low | 80 Ų | 80 | 134.2 Ų | 134.2 | 52% | 0.519 | 71% | 0.71 | S | S | . | * | | | trans | -60.5 | 149.7 | 177.5 | 23.4 | -32.1 | 0 | 0 | 0 | 110.9 | I38 L39 | P36-I38 PolarHBondContact O-N 3.1Å; P36-L39 HydrophobicContact CG-CD1 4.41Å; P36-L39 PolarHBondContact O-N 3.06Å |
| 37 | P | 56.5 | Low | 55.7 | Low | 123 Ų | 123 | 130.2 Ų | 130.2 | 80% | 0.799 | 69% | 0.694 | S | S | * | * | G | 310 helix | trans | -60.1 | -6.5 | -175.6 | 21.8 | -32.5 | 0 | 0 | 0 | 115.1 | L39 Y40 | P37-L39 PolarHBondContact O-N 2.97Å; P37-Y40 PolarHBondContact O-N 2.87Å |
| 38 | I | 61.9 | Low | 55.4 | Low | 139 Ų | 139 | 131.7 Ų | 131.7 | 71% | 0.713 | 71% | 0.708 | S | S | * | * | G | 310 helix | trans | -62.9 | -21.3 | 169 | -102.6 | 168.5 | 0 | 0 | 0 | 112.9 | P36 | P36-I38 PolarHBondContact O-N 3.1Š|
| 39 | L | 56.8 | Low | 55.3 | Low | 103 Ų | 103 | 128.5 Ų | 128.5 | 54% | 0.539 | 70% | 0.698 | S | S | . | * | G | 310 helix | trans | -96.6 | 4.8 | -176.7 | -61.8 | 174.2 | 0 | 0 | 0 | 113.4 | L35 P36 P37 I41 | L35-L39 HydrophobicContact CB-CB 4.46Å; L35-L39 HydrophobicContact CB-CD1 3.86Å; L35-L39 HydrophobicContact CD1-CD1 3.98Å; L35-L39 HydrophobicContact CD2-CD1 3.67Å; L35-L39 HydrophobicContact CG-CD1 4.02Å; P36-L39 HydrophobicContact CG-CD1 4.41Å; P36-L39 PolarHBondContact O-N 3.06Å; P37-L39 PolarHBondContact O-N 2.97Å; L39-I41 PolarHBondContact O-N 2.64Å |
| 40 | Y | 56.3 | Low | 55.4 | Low | 179 Ų | 179 | 134 Ų | 134 | 70% | 0.702 | 70% | 0.703 | S | S | * | * | | | trans | -83.1 | 37.4 | 178.2 | -142.4 | -86.6 | 0 | 0 | 0 | 112.7 | P37 | P37-Y40 PolarHBondContact O-N 2.87Š|
| 41 | I | 58.4 | Low | 55.6 | Low | 129 Ų | 129 | 133.2 Ų | 133.2 | 66% | 0.662 | 70% | 0.699 | S | S | * | * | | | trans | -100.4 | 99.8 | 174.7 | -59.4 | 176.6 | 0 | 0 | 0 | 106.8 | L39 Y43 | L39-I41 PolarHBondContact O-N 2.64Å; I41-Y43 HydrophobicContact CG2-CD2 4.4Å; I41-Y43 PolarHBondContact O-N 3.03Å |
| 42 | E | 59.7 | Low | 55.6 | Low | 170 Ų | 170 | 132.6 Ų | 132.6 | 79% | 0.794 | 69% | 0.692 | S | S | * | * | | | trans | -70.1 | 84 | 166.6 | -73 | -177.4 | 172.2 | 0 | 0 | 108.5 | Q44 | E42-Q44 PolarHBondContact O-N 2.9Å; E42-Q44 VanDerWaalsContact O-N 3.14Å |
| 43 | Y | 58.4 | Low | 56 | Low | 149 Ų | 149 | 127.2 Ų | 127.2 | 58% | 0.584 | 68% | 0.68 | S | S | * | * | | | trans | -76.8 | 97.9 | 177.2 | -158.2 | -107.4 | 0 | 0 | 0 | 109.2 | I41 D45 I47 | I41-Y43 HydrophobicContact CG2-CD2 4.4Å; I41-Y43 PolarHBondContact O-N 3.03Å; Y43-D45 PolarHBondContact OH-OD2 3.14Å; Y43-D45 HydrophobicContact CE1-CB 3.48Å; Y43-D45 WeakPolarHBondContact CE2-OD2 3.47Å; Y43-D45 VanDerWaalsContact CE1-CB 3.48Å; Y43-D45 HydrophobicContact CE2-CB 4.49Å; Y43-D45 HydrophobicContact CD1-CB 4.07Å; Y43-I47 HydrophobicContact CE1-CD1 4.33Å; Y43-I47 WeakPolarHBondContact OH-CD1 3.36Å |
| 44 | Q | 55 | Low | 56.2 | Low | 180 Ų | 180 | 125.6 Ų | 125.6 | 84% | 0.841 | 68% | 0.678 | S | S | * | * | | | trans | -98.6 | 69.8 | 164.3 | -74 | -160.1 | -0.8 | 0 | 0 | 110 | E42 | E42-Q44 PolarHBondContact O-N 2.9Å; E42-Q44 VanDerWaalsContact O-N 3.14Å |
| 45 | D | 56.5 | Low | 56.3 | Low | 64 Ų | 64 | 132 Ų | 132 | 34% | 0.342 | 68% | 0.684 | S | S | . | * | | | trans | -119.7 | 117.9 | 160.1 | -73.2 | -38.5 | 0 | 0 | 0 | 108.5 | Y43 I47 | Y43-D45 PolarHBondContact OH-OD2 3.14Å; Y43-D45 HydrophobicContact CE1-CB 3.48Å; Y43-D45 WeakPolarHBondContact CE2-OD2 3.47Å; Y43-D45 VanDerWaalsContact CE1-CB 3.48Å; Y43-D45 HydrophobicContact CE2-CB 4.49Å; Y43-D45 HydrophobicContact CD1-CB 4.07Å; D45-I47 HydrophobicContact CB-CD1 4.06Å; D45-I47 HydrophobicContact CB-CG1 3.97Å; D45-I47 PolarHBondContact O-N 3.07Å |
| 46 | P | 50.1 | Low | 56.2 | Low | 129 Ų | 129 | 129.1 Ų | 129.1 | 84% | 0.838 | 68% | 0.684 | S | S | * | * | | | trans | -76.7 | 68.9 | 166.2 | 33.6 | -31.2 | 0 | 0 | 0 | 107.7 | S48 | P46-S48 PolarHBondContact O-N 3.42Å; P46-S48 VanDerWaalsContact O-N 3.1Å |
| 47 | I | 54.6 | Low | 56.1 | Low | 98 Ų | 98 | 133 Ų | 133 | 50% | 0.503 | 70% | 0.7 | S | S | . | * | | | trans | -75.7 | 102.6 | 169.4 | -72.1 | 166.1 | 0 | 0 | 0 | 106.5 | Y43 D45 S49 | Y43-I47 HydrophobicContact CE1-CD1 4.33Å; Y43-I47 WeakPolarHBondContact OH-CD1 3.36Å; D45-I47 HydrophobicContact CB-CD1 4.06Å; D45-I47 HydrophobicContact CB-CG1 3.97Å; D45-I47 PolarHBondContact O-N 3.07Å; I47-S49 WeakPolarHBondContact CG2-OG 3.47Å; I47-S49 PolarHBondContact O-N 3.32Å |
| 48 | S | 53.6 | Low | 56.2 | Low | 124 Ų | 124 | 132.7 Ų | 132.7 | 87% | 0.867 | 70% | 0.7 | S | S | * | * | | | trans | -70.7 | 61.2 | 159.3 | 63.9 | 0 | 0 | 0 | 0 | 109.1 | P46 Y50 | P46-S48 PolarHBondContact O-N 3.42Å; P46-S48 VanDerWaalsContact O-N 3.1Å; S48-Y50 PolarHBondContact O-N 2.98Å |
| 49 | S | 53 | Low | 56 | Low | 81 Ų | 81 | 130.9 Ų | 130.9 | 57% | 0.566 | 70% | 0.696 | S | S | * | * | | | trans | -81.7 | 104 | 173.2 | 54.3 | 0 | 0 | 0 | 0 | 107.5 | I47 S51 | I47-S49 WeakPolarHBondContact CG2-OG 3.47Å; I47-S49 PolarHBondContact O-N 3.32Å; S49-S51 PolarHBondContact O-N 2.84Å |
| 50 | Y | 53.5 | Low | 56.1 | Low | 192 Ų | 192 | 132.7 Ų | 132.7 | 75% | 0.753 | 71% | 0.705 | S | S | * | * | | | trans | -51.9 | 104.6 | 159.6 | -159.2 | -83.6 | 0 | 0 | 0 | 107.7 | S48 K52 | S48-Y50 PolarHBondContact O-N 2.98Å; Y50-K52 VanDerWaalsContact C-N 3.3Å; Y50-K52 HydrophobicContact CD1-CD 4.15Å; Y50-K52 HydrophobicContact CD1-CG 4.07Å; Y50-K52 HydrophobicContact CE1-CD 4.02Å; Y50-K52 HydrophobicContact CE1-CG 4.45Å; Y50-K52 PolarHBondContact O-N 2.76Å |
| 51 | S | 55.2 | Low | 56.1 | Low | 97 Ų | 97 | 129.5 Ų | 129.5 | 68% | 0.678 | 71% | 0.706 | S | S | * | * | | | trans | -65.9 | 89.9 | 175.5 | -61.8 | 0 | 0 | 0 | 0 | 109.2 | S49 A53 | S49-S51 PolarHBondContact O-N 2.84Å; S51-A53 PolarHBondContact O-N 2.72Å |
| 52 | K | 54 | Low | 55.9 | Low | 171 Ų | 171 | 134 Ų | 134 | 74% | 0.743 | 72% | 0.715 | S | S | * | * | | | trans | -75.4 | 52.6 | 154.4 | -69 | -68.2 | -171.8 | 177.7 | 0 | 108.6 | Y50 | Y50-K52 VanDerWaalsContact C-N 3.3Å; Y50-K52 HydrophobicContact CD1-CD 4.15Å; Y50-K52 HydrophobicContact CD1-CG 4.07Å; Y50-K52 HydrophobicContact CE1-CD 4.02Å; Y50-K52 HydrophobicContact CE1-CG 4.45Å; Y50-K52 PolarHBondContact O-N 2.76Å |
| 53 | A | 60.5 | Low | 55.7 | Low | 62 Ų | 62 | 132.1 Ų | 132.1 | 51% | 0.512 | 72% | 0.715 | S | S | . | * | | | trans | -66.7 | 126.4 | 160.7 | 0 | 0 | 0 | 0 | 0 | 105.7 | S51 W55 | S51-A53 PolarHBondContact O-N 2.72Å; A53-W55 PolarHBondContact O-N 3.27Å |
| 54 | P | 55.2 | Low | 55.3 | Low | 121 Ų | 121 | 131.7 Ų | 131.7 | 79% | 0.786 | 73% | 0.728 | S | S | * | * | | | trans | -57.6 | 114.7 | 177.4 | 22.4 | -30 | 0 | 0 | 0 | 107.8 | G56 | P54-G56 VanDerWaalsContact O-N 3.11Å; P54-G56 PolarHBondContact O-N 2.74Å |
| 55 | W | 58.5 | Low | 55.2 | Low | 257 Ų | 257 | 125.7 Ų | 125.7 | 97% | 0.973 | 71% | 0.714 | S | S | * | * | S | Bend | trans | -58.4 | 114.9 | 166.9 | -83.4 | 46.1 | 0 | 0 | 0 | 107.3 | A53 | A53-W55 PolarHBondContact O-N 3.27Š|
| 56 | G | 55 | Low | 55.4 | Low | 63 Ų | 63 | 129.3 Ų | 129.3 | 65% | 0.649 | 73% | 0.732 | S | S | * | * | | | trans | 90.2 | 86.4 | 165.3 | 0 | 0 | 0 | 0 | 0 | 115.5 | P54 S58 | P54-G56 VanDerWaalsContact O-N 3.11Å; P54-G56 PolarHBondContact O-N 2.74Å; G56-S58 PolarHBondContact O-N 2.94Å; G56-S58 VanDerWaalsContact O-N 3.15Å |
| 57 | L | 55.4 | Low | 55.5 | Low | 162 Ų | 162 | 132.4 Ų | 132.4 | 85% | 0.848 | 73% | 0.733 | S | S | * | * | | | trans | -76.9 | 79.4 | 142.8 | -155.6 | 86.8 | 0 | 0 | 0 | 107 | V59 | L57-V59 VanDerWaalsContact C-N 3.28Å; L57-V59 HydrophobicContact CD2-CG2 3.53Å; L57-V59 HydrophobicContact CG-CG2 3.76Å; L57-V59 PolarHBondContact O-N 3.05Å |
| 58 | S | 59.5 | Low | 55.5 | Low | 116 Ų | 116 | 133.9 Ų | 133.9 | 81% | 0.811 | 75% | 0.747 | S | S | * | * | | | trans | -74.8 | 85.8 | 173 | 54.2 | 0 | 0 | 0 | 0 | 108.8 | G56 | G56-S58 PolarHBondContact O-N 2.94Å; G56-S58 VanDerWaalsContact O-N 3.15Å |
| 59 | V | 56 | Low | 55.6 | Low | 102 Ų | 102 | 131.3 Ų | 131.3 | 62% | 0.618 | 74% | 0.739 | S | S | * | * | | | trans | -82.9 | 122.9 | 174.8 | 179.1 | 0 | 0 | 0 | 0 | 108.7 | L57 | L57-V59 VanDerWaalsContact C-N 3.28Å; L57-V59 HydrophobicContact CD2-CG2 3.53Å; L57-V59 HydrophobicContact CG-CG2 3.76Å; L57-V59 PolarHBondContact O-N 3.05Å |
| 60 | L | 60.4 | Low | 55.4 | Low | 141 Ų | 141 | 134.1 Ų | 134.1 | 74% | 0.738 | 75% | 0.753 | S | S | * | * | | | trans | -58.7 | 127.1 | 173.6 | -81.3 | 160.1 | 0 | 0 | 0 | 109.7 | R62 | L60-R62 PolarHBondContact O-N 2.96Š|
| 61 | P | 55.6 | Low | 55.3 | Low | 111 Ų | 111 | 131.2 Ų | 131.2 | 72% | 0.721 | 76% | 0.756 | S | S | * | * | | | trans | -74.3 | 80.9 | 174.4 | 31.2 | -32.3 | 0 | 0 | 0 | 108.4 | | |
| 62 | R | 54.9 | Low | 55 | Low | 225 Ų | 225 | 135.4 Ų | 135.4 | 85% | 0.849 | 77% | 0.768 | S | S | * | * | | | trans | -92.3 | 98.5 | 165.3 | -88.9 | -175.6 | 172.3 | -158.4 | -1.3 | 108.3 | L60 | L60-R62 PolarHBondContact O-N 2.96Š|
| 63 | V | 54.1 | Low | 54.8 | Low | 130 Ų | 130 | 131.8 Ų | 131.8 | 79% | 0.788 | 77% | 0.765 | S | S | * | * | S | Bend | trans | 47.9 | 110.2 | 145.5 | -171 | 0 | 0 | 0 | 0 | 115.8 | | |
| 64 | T | 50.2 | Low | 54.4 | Low | 140 Ų | 140 | 135.3 Ų | 135.3 | 86% | 0.859 | 78% | 0.782 | S | S | * | * | S | Bend | trans | 85.7 | 78.9 | 169.5 | -41.5 | 0 | 0 | 0 | 0 | 115.7 | | |
| 65 | G | 53.4 | Low | 54.3 | Low | 54 Ų | 54 | 132.6 Ų | 132.6 | 56% | 0.557 | 78% | 0.776 | S | S | * | * | | | trans | 75.1 | 85.3 | 142.6 | 0 | 0 | 0 | 0 | 0 | 117.5 | F67 | G65-F67 PolarHBondContact O-N 3.14Å; G65-F67 VanDerWaalsContact O-N 3.13Å |
| 66 | I | 59.6 | Low | 53.9 | Low | 139 Ų | 139 | 123.9 Ų | 123.9 | 71% | 0.713 | 77% | 0.766 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -68.6 | -5 | 171.1 | -47.8 | 168.4 | 0 | 0 | 0 | 111.7 | | |
| 67 | F | 52.4 | Low | 53.8 | Low | 195 Ų | 195 | 129.9 Ų | 129.9 | 86% | 0.855 | 78% | 0.778 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -120.8 | 19.9 | -166.1 | -70 | -77.8 | 0 | 0 | 0 | 115.1 | G65 | G65-F67 PolarHBondContact O-N 3.14Å; G65-F67 VanDerWaalsContact O-N 3.13Å |
| 68 | T | 54.7 | Low | 53.6 | Low | 129 Ų | 129 | 129.9 Ų | 129.9 | 79% | 0.791 | 78% | 0.777 | S | S | * | * | | | trans | -114 | 101.4 | -176.9 | -42.4 | 0 | 0 | 0 | 0 | 112.5 | | |
| 69 | G | 55.4 | Low | 53 | Low | 69 Ų | 69 | 135.3 Ų | 135.3 | 71% | 0.711 | 78% | 0.78 | S | S | * | * | | | trans | 83.8 | 96.4 | 139.7 | 0 | 0 | 0 | 0 | 0 | 118.7 | T71 | G69-T71 PolarHBondContact O-N 3.18Š|
| 70 | T | 50.8 | Low | 53 | Low | 140 Ų | 140 | 140 Ų | 140 | 86% | 0.859 | 80% | 0.795 | S | S | * | * | | | trans | -47.6 | 114.9 | 156.1 | 42.7 | 0 | 0 | 0 | 0 | 113.6 | | |
| 71 | T | 49.8 | Very low | 52.9 | Low | 132 Ų | 132 | 144.5 Ų | 144.5 | 81% | 0.81 | 80% | 0.803 | S | S | * | * | | | trans | -169 | 71.1 | 140.6 | -15.7 | 0 | 0 | 0 | 0 | 112.2 | G69 S73 | G69-T71 PolarHBondContact O-N 3.18Å; T71-S73 VanDerWaalsContact C-N 3.25Å; T71-S73 PolarHBondContact O-N 2.86Å |
| 72 | I | 50.3 | Low | 52.9 | Low | 184 Ų | 184 | 145.5 Ų | 145.5 | 94% | 0.944 | 81% | 0.809 | S | S | * | * | | | trans | -80.8 | 77 | 163.8 | 36 | 170.8 | 0 | 0 | 0 | 109.4 | | |
| 73 | S | 48.3 | Very low | 53 | Low | 96 Ų | 96 | 141.9 Ų | 141.9 | 67% | 0.671 | 81% | 0.807 | S | S | * | * | | | trans | -86.7 | 113.7 | 158.2 | 179.2 | 0 | 0 | 0 | 0 | 107.5 | T71 G75 | T71-S73 VanDerWaalsContact C-N 3.25Å; T71-S73 PolarHBondContact O-N 2.86Å; S73-G75 PolarHBondContact O-N 3.24Å |
| 74 | P | 52.5 | Low | 53 | Low | 135 Ų | 135 | 145.7 Ų | 145.7 | 88% | 0.877 | 81% | 0.807 | S | S | * | * | | | trans | -84.8 | 68.8 | -176.5 | 35.4 | -31.9 | 0 | 0 | 0 | 109.2 | | |
| 75 | G | 53.1 | Low | 53.2 | Low | 64 Ų | 64 | 149.6 Ų | 149.6 | 66% | 0.66 | 81% | 0.807 | S | S | * | * | | | trans | -120 | 96.8 | 177.1 | 0 | 0 | 0 | 0 | 0 | 110.4 | S73 | S73-G75 PolarHBondContact O-N 3.24Š|
| 76 | G | 50.5 | Low | 53.5 | Low | 74 Ų | 74 | 152.2 Ų | 152.2 | 76% | 0.763 | 81% | 0.813 | S | S | * | * | | | trans | -80 | 138.4 | 178.8 | 0 | 0 | 0 | 0 | 0 | 112.5 | | |
| 77 | Q | 53 | Low | 53.6 | Low | 190 Ų | 190 | 152.8 Ų | 152.8 | 89% | 0.888 | 82% | 0.816 | S | S | * | * | | | trans | -165.2 | 109.5 | 141 | -107.7 | 167.7 | 13.7 | 0 | 0 | 112 | | |
| 78 | L | 50.6 | Low | 54.2 | Low | 161 Ų | 161 | 154 Ų | 154 | 84% | 0.843 | 82% | 0.815 | S | S | * | * | | | trans | 0.3 | 117.5 | 140.5 | -76.6 | 151.6 | 0 | 0 | 0 | 116.6 | | |
| 79 | R | 48.1 | Very low | 54.8 | Low | 230 Ų | 230 | 152.6 Ų | 152.6 | 87% | 0.868 | 82% | 0.816 | S | S | * | * | | | trans | 137.2 | 98.5 | 133.7 | -74.7 | 158.6 | -177.1 | -107 | -0.1 | 109.8 | | |
| 80 | Q | 56.2 | Low | 55.1 | Low | 201 Ų | 201 | 152.3 Ų | 152.3 | 94% | 0.939 | 81% | 0.813 | S | S | * | * | | | trans | -167.3 | 141 | 132 | -102.9 | 158.9 | 6.9 | 0 | 0 | 111.4 | | |
| 81 | R | 57.6 | Low | 55.5 | Low | 236 Ų | 236 | 157.6 Ų | 157.6 | 89% | 0.891 | 82% | 0.817 | S | S | * | * | | | trans | -74.7 | 152.7 | -159.8 | -67.7 | 172.8 | 170.9 | 175.4 | -3.5 | 112.6 | D83 | R81-D83 PolarHBondContact O-N 3.4Š|
| 82 | P | 54.4 | Low | 55.7 | Low | 132 Ų | 132 | 158.5 Ų | 158.5 | 86% | 0.857 | 82% | 0.817 | S | S | * | * | | | trans | -77.4 | 104.7 | 177.2 | 30.8 | -29.7 | 0 | 0 | 0 | 110 | R84 | P82-R84 PolarHBondContact O-N 2.99Š|
| 83 | D | 57.1 | Low | 56.3 | Low | 149 Ų | 149 | 157.1 Ų | 157.1 | 80% | 0.797 | 81% | 0.811 | S | S | * | * | | | trans | -90.8 | 93 | 170.1 | -164 | 8.1 | 0 | 0 | 0 | 110.2 | R81 | R81-D83 PolarHBondContact O-N 3.4Š|
| 84 | R | 55 | Low | 56.7 | Low | 210 Ų | 210 | 157.5 Ų | 157.5 | 79% | 0.792 | 81% | 0.811 | S | S | * | * | | | trans | 44.5 | 84.8 | 137.3 | -152.8 | 178.6 | -167.2 | -173.1 | 2.3 | 118.4 | P82 | P82-R84 PolarHBondContact O-N 2.99Š|
| 85 | Y | 54.6 | Low | 57.1 | Low | 221 Ų | 221 | 157.8 Ų | 157.8 | 87% | 0.867 | 81% | 0.805 | S | S | * | * | | | trans | -144.5 | 92.6 | 142.3 | -106.1 | -84.3 | 0 | 0 | 0 | 110.3 | I87 | Y85-I87 PolarHBondContact O-N 3.11Š|
| 86 | T | 59.5 | Low | 57.5 | Low | 110 Ų | 110 | 163.4 Ų | 163.4 | 68% | 0.675 | 81% | 0.812 | S | S | * | * | | | trans | -85.3 | 94.9 | 171.7 | -50 | 0 | 0 | 0 | 0 | 108.2 | R88 | T86-R88 HydrophobicContact CG2-CG 3.73Å; T86-R88 PolarHBondContact O-N 3.33Å; T86-R88 VanDerWaalsContact O-N 3.08Å |
| 87 | I | 62.4 | Low | 58 | Low | 151 Ų | 151 | 167.7 Ų | 167.7 | 77% | 0.774 | 81% | 0.812 | S | S | * | * | | | trans | -76.4 | 95.1 | 169.6 | -59.1 | 177.4 | 0 | 0 | 0 | 107.7 | Y85 A89 | Y85-I87 PolarHBondContact O-N 3.11Å; I87-A89 PolarHBondContact O-N 3.21Å |
| 88 | R | 63.5 | Low | 58.3 | Low | 221 Ų | 221 | 167.7 Ų | 167.7 | 83% | 0.834 | 81% | 0.809 | S | S | * | * | | | trans | -89.3 | 90.3 | 165.4 | -62.3 | -171.7 | 176.1 | -128.3 | -0.4 | 107.7 | T86 G90 | T86-R88 HydrophobicContact CG2-CG 3.73Å; T86-R88 PolarHBondContact O-N 3.33Å; T86-R88 VanDerWaalsContact O-N 3.08Å; R88-G90 PolarHBondContact O-N 3.2Å |
| 89 | A | 67.7 | Low | 59.5 | Low | 98 Ų | 98 | 171.9 Ų | 171.9 | 81% | 0.81 | 81% | 0.814 | S | S | * | * | | | trans | -68.2 | 103.5 | 165.2 | 0 | 0 | 0 | 0 | 0 | 107.7 | I87 | I87-A89 PolarHBondContact O-N 3.21Š|
| 90 | G | 61.3 | Low | 60.4 | Low | 64 Ų | 64 | 171.3 Ų | 171.3 | 66% | 0.66 | 81% | 0.813 | S | S | * | * | | | trans | -81.9 | 156.7 | -175.7 | 0 | 0 | 0 | 0 | 0 | 113.6 | R88 | R88-G90 PolarHBondContact O-N 3.2Š|
| 91 | R | 60.1 | Low | 60.8 | Low | 250 Ų | 250 | 170.2 Ų | 170.2 | 94% | 0.943 | 81% | 0.813 | S | S | * | * | | | trans | 77.4 | 104.4 | 154 | -69.5 | -178.5 | 153.7 | 172.5 | -7.1 | 118.5 | | |
| 92 | N | 54 | Low | 61.1 | Low | 152 Ų | 152 | 170.6 Ų | 170.6 | 81% | 0.813 | 81% | 0.814 | S | S | * | * | | | trans | -31.4 | 129.5 | 143.4 | -93.3 | -39.8 | 0 | 0 | 0 | 113 | | |
| 93 | L | 62.1 | Low | 61.9 | Low | 154 Ų | 154 | 174.5 Ų | 174.5 | 81% | 0.806 | 84% | 0.836 | S | S | * | * | | | trans | -139 | 96.3 | 151.2 | -157.6 | 82.6 | 0 | 0 | 0 | 108.3 | | |
| 94 | P | 58 | Low | 62.2 | Low | 105 Ų | 105 | 175.8 Ų | 175.8 | 68% | 0.682 | 84% | 0.838 | S | S | * | * | | | trans | -99.4 | 80.2 | 178.4 | 35.2 | -24.3 | 0 | 0 | 0 | 108.6 | | |
| 95 | D | 60.8 | Low | 62.6 | Low | 140 Ų | 140 | 173.9 Ų | 173.9 | 75% | 0.749 | 84% | 0.84 | S | S | * | * | | | trans | -165.5 | 17.1 | 174.9 | -123.1 | 0.1 | 0 | 0 | 0 | 120.5 | | |
| 96 | K | 61.5 | Low | 63 | Low | 183 Ų | 183 | 171.3 Ų | 171.3 | 80% | 0.796 | 84% | 0.839 | S | S | * | * | | | trans | -145.2 | 88.7 | 176 | -65.4 | -173.3 | -178.9 | 178.7 | 0 | 110.2 | | |
| 97 | E | 59.8 | Low | 63.2 | Low | 163 Ų | 163 | 174.9 Ų | 174.9 | 76% | 0.762 | 85% | 0.848 | S | S | * | * | | | | 57.7 | 104.9 | 96 | -67.5 | -172.1 | 174.9 | 0 | 0 | 113.6 | | |
| 98 | F | 60 | Low | 63.3 | Low | 191 Ų | 191 | 176.4 Ų | 176.4 | 84% | 0.838 | 85% | 0.853 | S | S | * | * | | | | -147.2 | 93.3 | 127.3 | -72.2 | -66.9 | 0 | 0 | 0 | 107.5 | Y100 | F98-Y100 PolarHBondContact O-N 3.24Š|
| 99 | R | 75.6 | Confident | 63.3 | Low | 249 Ų | 249 | 173.5 Ų | 173.5 | 94% | 0.94 | 85% | 0.854 | S | S | * | * | | | trans | -67.9 | 121.2 | 165.7 | -86.3 | 175 | 155.5 | 166.4 | -6.5 | 108.1 | | |
| 100 | Y | 67.2 | Low | 62.9 | Low | 218 Ų | 218 | 178.9 Ų | 178.9 | 86% | 0.855 | 86% | 0.857 | S | S | * | * | | | trans | -83.3 | 111.4 | 166.5 | -63.7 | -83.4 | 0 | 0 | 0 | 108.6 | F98 | F98-Y100 PolarHBondContact O-N 3.24Š|
| 101 | L | 63.9 | Low | 63.1 | Low | 177 Ų | 177 | 187.7 Ų | 187.7 | 93% | 0.927 | 87% | 0.873 | S | S | * | * | | | trans | -80.3 | 127 | 155.7 | -80.9 | 163.9 | 0 | 0 | 0 | 107.2 | | |
| 102 | R | 65.6 | Low | 63.3 | Low | 244 Ų | 244 | 182.5 Ų | 182.5 | 92% | 0.921 | 87% | 0.867 | S | S | * | * | | | trans | -117.9 | 130.5 | 162.8 | -140.8 | 173.7 | -174.5 | 170.6 | 0.5 | 106 | | |
| 103 | T | 71.3 | Confident | 64.2 | Low | 214 Ų | 214 | 185.3 Ų | 185.3 | 100% | 1.313 | 87% | 0.872 | S | S | * | * | | | trans | -40.3 | 0 | -170.4 | -42.2 | 0 | 0 | 0 | 0 | 115.6 | | |