| 1 | M | 49.6 | Very low | 49.7 | Very low | 234 Ų | 234 | 147.1 Ų | 147.1 | 100% | 1.153 | 80% | 0.803 | S | S | * | * | | | | 0 | 112.8 | 0 | 58.4 | -155.9 | 179.9 | 0 | 0 | 108.5 | | |
| 2 | P | 50.5 | Low | 49.4 | Very low | 107 Ų | 107 | 148.1 Ų | 148.1 | 70% | 0.695 | 79% | 0.794 | S | S | * | * | | | trans | -77.7 | 143.1 | 172.9 | 32.4 | -31.9 | 0 | 0 | 0 | 110 | | |
| 3 | F | 54.1 | Low | 49.1 | Very low | 182 Ų | 182 | 143.2 Ų | 143.2 | 80% | 0.798 | 77% | 0.767 | S | S | * | * | | | trans | -75.1 | 148.5 | 176.5 | 52.5 | -89 | 0 | 0 | 0 | 110.7 | | |
| 4 | H | 55 | Low | 48.9 | Very low | 138 Ų | 138 | 137.1 Ų | 137.1 | 64% | 0.639 | 75% | 0.747 | S | S | * | * | | | trans | -113.1 | 148.7 | 176.6 | -69.2 | 100.8 | 0 | 0 | 0 | 111.2 | G6 D7 | H4-G6 PolarHBondContact O-N 2.98Å; H4-D7 PolarHBondContact N-OD2 2.93Å; H4-D7 PolarHBondContact O-N 2.78Å |
| 5 | I | 46.4 | Very low | 48.9 | Very low | 187 Ų | 187 | 138.1 Ų | 138.1 | 96% | 0.959 | 75% | 0.751 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65.2 | 98.3 | 176 | -59.2 | 173 | 0 | 0 | 0 | 108.1 | | |
| 6 | G | 52.4 | Low | 48.7 | Very low | 58 Ų | 58 | 139.1 Ų | 139.1 | 60% | 0.598 | 75% | 0.75 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 146 | -11.3 | -171.2 | 0 | 0 | 0 | 0 | 0 | 114.9 | H4 K8 | H4-G6 PolarHBondContact O-N 2.98Å; G6-K8 WeakPolarHBondContact O-CG 3.5Å; G6-K8 PolarHBondContact O-N 3.05Å |
| 7 | D | 50.4 | Low | 48.3 | Very low | 111 Ų | 111 | 135.8 Ų | 135.8 | 59% | 0.594 | 73% | 0.731 | S | S | * | * | | | trans | -67.1 | 91.4 | 177.1 | -68.3 | -32.8 | 0 | 0 | 0 | 111.6 | H4 S9 | H4-D7 PolarHBondContact N-OD2 2.93Å; H4-D7 PolarHBondContact O-N 2.78Å; D7-S9 PolarHBondContact O-N 3.04Å; D7-S9 VanDerWaalsContact O-N 3.14Å |
| 8 | K | 51.7 | Low | 47.7 | Very low | 205 Ų | 205 | 135.7 Ų | 135.7 | 89% | 0.891 | 72% | 0.719 | S | S | * | * | | | trans | -81.4 | 84 | -176.4 | -70.7 | 170.9 | -173.2 | 176.1 | 0 | 112.1 | G6 | G6-K8 WeakPolarHBondContact O-CG 3.5Å; G6-K8 PolarHBondContact O-N 3.05Å |
| 9 | S | 47.4 | Very low | 47.4 | Very low | 124 Ų | 124 | 133.1 Ų | 133.1 | 87% | 0.867 | 70% | 0.701 | S | S | * | * | | | trans | -125.4 | 46.1 | 167.7 | 54.3 | 0 | 0 | 0 | 0 | 112.5 | D7 | D7-S9 PolarHBondContact O-N 3.04Å; D7-S9 VanDerWaalsContact O-N 3.14Å |
| 10 | G | 44.4 | Very low | 46.9 | Very low | 66 Ų | 66 | 132.1 Ų | 132.1 | 68% | 0.68 | 70% | 0.696 | S | S | * | * | S | Bend | trans | -151.5 | 115.7 | 173.5 | 0 | 0 | 0 | 0 | 0 | 111 | F12 | G10-F12 PolarHBondContact O-N 3.14Š|
| 11 | H | 44.2 | Very low | 46.8 | Very low | 206 Ų | 206 | 130.9 Ų | 130.9 | 95% | 0.954 | 69% | 0.69 | S | S | * | * | | | trans | -67.8 | 101.3 | 176 | -75.8 | 95.5 | 0 | 0 | 0 | 110.1 | | |
| 12 | F | 46.6 | Very low | 46.4 | Very low | 159 Ų | 159 | 126.5 Ų | 126.5 | 70% | 0.697 | 67% | 0.666 | S | S | * | * | | | trans | -100.3 | 94.8 | 163.4 | -174 | -98.8 | 0 | 0 | 0 | 109.1 | G10 A14 | G10-F12 PolarHBondContact O-N 3.14Å; F12-A14 HydrophobicContact CD1-CB 4.11Å; F12-A14 HydrophobicContact CE1-CB 3.9Å; F12-A14 PolarHBondContact O-N 2.9Å; F12-A14 VanDerWaalsContact O-N 3.09Å |
| 13 | D | 45.5 | Very low | 45.7 | Very low | 84 Ų | 84 | 128.1 Ų | 128.1 | 45% | 0.449 | 67% | 0.669 | S | S | . | * | | | trans | -76 | 95.9 | 172 | -172.3 | -0.6 | 0 | 0 | 0 | 109.8 | N15 Q16 | D13-N15 PolarHBondContact O-N 3.2Å; D13-N15 WeakPolarHBondContact OD1-CB 3.02Å; D13-N15 PolarHBondContact OD1-N 3Å; D13-N15 VanDerWaalsContact OD1-N 3.15Å; D13-N15 PolarHBondContact OD1-ND2 3.2Å; D13-N15 VanDerWaalsContact OD1-ND2 3.11Å; D13-Q16 PolarHBondContact O-N 2.87Å |
| 14 | A | 46.2 | Very low | 44.9 | Very low | 59 Ų | 59 | 125 Ų | 125 | 49% | 0.488 | 67% | 0.667 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -63.5 | -4.8 | -178.4 | 0 | 0 | 0 | 0 | 0 | 114.1 | F12 | F12-A14 HydrophobicContact CD1-CB 4.11Å; F12-A14 HydrophobicContact CE1-CB 3.9Å; F12-A14 PolarHBondContact O-N 2.9Å; F12-A14 VanDerWaalsContact O-N 3.09Å |
| 15 | N | 49.2 | Very low | 43.8 | Very low | 151 Ų | 151 | 121.9 Ų | 121.9 | 81% | 0.807 | 67% | 0.673 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -91 | -10 | -178.3 | -61.1 | -62.4 | 0 | 0 | 0 | 115 | D13 | D13-N15 PolarHBondContact O-N 3.2Å; D13-N15 WeakPolarHBondContact OD1-CB 3.02Å; D13-N15 PolarHBondContact OD1-N 3Å; D13-N15 VanDerWaalsContact OD1-N 3.15Å; D13-N15 PolarHBondContact OD1-ND2 3.2Å; D13-N15 VanDerWaalsContact OD1-ND2 3.11Å |
| 16 | Q | 45.2 | Very low | 43.1 | Very low | 155 Ų | 155 | 123.2 Ų | 123.2 | 72% | 0.724 | 67% | 0.672 | S | S | * | * | S | Bend | trans | -94.6 | -1.6 | -175.4 | -64.4 | -166.3 | -31 | 0 | 0 | 115.5 | D13 | D13-Q16 PolarHBondContact O-N 2.87Š|
| 17 | N | 42.3 | Very low | 42.1 | Very low | 82 Ų | 82 | 123.3 Ų | 123.3 | 44% | 0.439 | 67% | 0.673 | S | S | . | * | | | trans | -109 | 45.7 | -160.6 | -157.1 | -13 | 0 | 0 | 0 | 115.5 | R36 | N17-R36 VanDerWaalsContact C-CZ 3.45Å; N17-R36 WeakPolarHBondContact O-CG 3.35Å; N17-R36 PolarHBondContact O-NE 3.15Å; N17-R36 VanDerWaalsContact O-NE 3.16Å; N17-R36 VanDerWaalsContact OD1-CZ 3.27Å; N17-R36 PolarHBondContact OD1-NE 2.71Å; N17-R36 PolarHBondContact OD1-NH2 3.11Å |
| 18 | R | 38.2 | Very low | 41.5 | Very low | 134 Ų | 134 | 125.1 Ų | 125.1 | 51% | 0.506 | 69% | 0.691 | S | S | . | * | | | trans | -154.5 | 140.2 | 172 | -48.7 | 179.7 | -155.5 | -122.2 | -1.2 | 108.5 | R36 M37 P39 | R18-R36 HydrophobicContact CB-CB 4.18Å; R18-R36 HydrophobicContact CG-CB 4.29Å; R18-M37 PolarHBondContact NH1-O 2.84Å; R18-P39 VanDerWaalsContact CD-CD 3.44Å |
| 19 | F | 40.5 | Very low | 40.6 | Very low | 86 Ų | 86 | 120.3 Ų | 120.3 | 38% | 0.377 | 68% | 0.683 | S | S | . | * | | | cis | -118.6 | -176.7 | -0.8 | -93.6 | -107.8 | 0 | 0 | 0 | 111 | R36 D38 | F19-R36 WeakPolarHBondContact CD1-O 3.39Å; F19-R36 WeakPolarHBondContact CE1-O 3.35Å; F19-R36 WeakPolarHBondContact CZ-O 2.98Å; F19-R36 PolarHBondContact O-NH1 3.09Å; F19-D38 HydrophobicContact CE2-CB 3.62Å; F19-D38 HydrophobicContact CZ-CB 3.82Å |
| 20 | N | 39 | Very low | 40 | Very low | 114 Ų | 114 | 123.5 Ų | 123.5 | 61% | 0.61 | 68% | 0.684 | S | S | * | * | | | trans | -169.7 | 56.1 | 145.2 | -92.4 | -6.4 | 0 | 0 | 0 | 112 | Q22 N35 | N20-Q22 VanDerWaalsContact C-N 3.27Å; N20-Q22 PolarHBondContact O-N 3.49Å; N20-N35 VanDerWaalsContact C-CG 3.41Å; N20-N35 WeakPolarHBondContact CA-OD1 3.33Å; N20-N35 PolarHBondContact N-OD1 3.16Å; N20-N35 PolarHBondContact O-ND2 3.06Å |
| 21 | L | 44.1 | Very low | 39.5 | Very low | 107 Ų | 107 | 123.5 Ų | 123.5 | 56% | 0.56 | 69% | 0.685 | S | S | * | * | | | trans | -44.1 | 35.4 | 167.2 | -125.4 | 68.3 | 0 | 0 | 0 | 121.2 | D23 N35 | L21-D23 VanDerWaalsContact C-N 3.29Å; L21-D23 PolarHBondContact O-N 2.84Å; L21-N35 HydrophobicContact CB-CB 3.63Å; L21-N35 VanDerWaalsContact CB-ND2 3.33Å; L21-N35 WeakPolarHBondContact CB-ND2 3.37Å; L21-N35 HydrophobicContact CD1-CB 4.02Å; L21-N35 WeakPolarHBondContact CD1-ND2 3.47Å; L21-N35 HydrophobicContact CD2-CB 3.97Å; L21-N35 HydrophobicContact CG-CB 4.04Å; L21-N35 VanDerWaalsContact N-CG 3.27Å; L21-N35 PolarHBondContact N-ND2 3.4Å; L21-N35 PolarHBondContact N-OD1 2.98Å |
| 22 | Q | 41 | Very low | 38.8 | Very low | 142 Ų | 142 | 119.3 Ų | 119.3 | 66% | 0.664 | 67% | 0.673 | S | S | * | * | | | trans | -78.6 | 78.4 | -174.1 | -79 | 172.4 | -14 | 0 | 0 | 114.1 | N20 | N20-Q22 VanDerWaalsContact C-N 3.27Å; N20-Q22 PolarHBondContact O-N 3.49Å |
| 23 | D | 35.7 | Very low | 38.3 | Very low | 140 Ų | 140 | 119.1 Ų | 119.1 | 75% | 0.749 | 67% | 0.669 | S | S | * | * | | | trans | 67.3 | 158.6 | 135.6 | -94.7 | -15.7 | 0 | 0 | 0 | 120.7 | L21 G25 | L21-D23 VanDerWaalsContact C-N 3.29Å; L21-D23 PolarHBondContact O-N 2.84Å; D23-G25 PolarHBondContact O-N 2.91Å |
| 24 | P | 38.3 | Very low | 37.8 | Very low | 117 Ų | 117 | 121.4 Ų | 121.4 | 76% | 0.76 | 68% | 0.681 | S | S | * | * | | | trans | -113.6 | 86.5 | -141.2 | 25.2 | -3.5 | 0 | 0 | 0 | 110.8 | | |
| 25 | G | 30.4 | Very low | 37.5 | Very low | 73 Ų | 73 | 120.6 Ų | 120.6 | 75% | 0.753 | 67% | 0.668 | S | S | * | * | | | trans | -90.7 | 120.3 | -173.7 | 0 | 0 | 0 | 0 | 0 | 114.8 | D23 | D23-G25 PolarHBondContact O-N 2.91Š|
| 26 | F | 32 | Very low | 36.9 | Very low | 214 Ų | 214 | 117.6 Ų | 117.6 | 94% | 0.939 | 65% | 0.646 | S | S | * | * | | | trans | -30 | 141.7 | 153.8 | -79.4 | -113.8 | 0 | 0 | 0 | 115.7 | | |
| 27 | G | 32.8 | Very low | 36.8 | Very low | 61 Ų | 61 | 117.9 Ų | 117.9 | 63% | 0.629 | 65% | 0.649 | S | S | * | * | S | Bend | trans | 84 | 167.2 | 153.3 | 0 | 0 | 0 | 0 | 0 | 115.8 | S29 | G27-S29 PolarHBondContact O-N 2.85Š|
| 28 | P | 35.8 | Very low | 36.6 | Very low | 148 Ų | 148 | 115.6 Ų | 115.6 | 96% | 0.961 | 64% | 0.637 | S | S | * | * | | | trans | -86.7 | 77.3 | -156.1 | 34.9 | -36.2 | 0 | 0 | 0 | 111.8 | | |
| 29 | S | 33.9 | Very low | 37 | Very low | 105 Ų | 105 | 113.4 Ų | 113.4 | 73% | 0.734 | 64% | 0.64 | S | S | * | * | | | trans | -113.4 | 134.4 | 163.4 | -164 | 0 | 0 | 0 | 0 | 108.7 | G27 G31 | G27-S29 PolarHBondContact O-N 2.85Å; S29-G31 VanDerWaalsContact C-N 3.3Å; S29-G31 PolarHBondContact O-N 2.93Å |
| 30 | E | 34.5 | Very low | 37.2 | Very low | 190 Ų | 190 | 119.3 Ų | 119.3 | 89% | 0.888 | 66% | 0.66 | S | S | * | * | | | trans | -67.9 | 85 | -172.4 | -63.8 | 171 | 152 | 0 | 0 | 109.8 | V32 | E30-V32 PolarHBondContact O-N 3.27Š|
| 31 | G | 33.3 | Very low | 37.3 | Very low | 67 Ų | 67 | 121.7 Ų | 121.7 | 69% | 0.691 | 66% | 0.661 | S | S | * | * | | | trans | -82.7 | 82.4 | -152.4 | 0 | 0 | 0 | 0 | 0 | 116.1 | S29 Y33 | S29-G31 VanDerWaalsContact C-N 3.3Å; S29-G31 PolarHBondContact O-N 2.93Å; G31-Y33 PolarHBondContact O-N 2.66Å |
| 32 | V | 31 | Very low | 37 | Very low | 117 Ų | 117 | 119.6 Ų | 119.6 | 71% | 0.709 | 67% | 0.666 | S | S | * | * | | | trans | -71.8 | 83.9 | 177.9 | -171.6 | 0 | 0 | 0 | 0 | 112.7 | E30 | E30-V32 PolarHBondContact O-N 3.27Š|
| 33 | Y | 36 | Very low | 36.9 | Very low | 155 Ų | 155 | 120.4 Ų | 120.4 | 61% | 0.608 | 68% | 0.675 | S | S | * | * | | | trans | -130.1 | 89.2 | 174.3 | -81.4 | -81.6 | 0 | 0 | 0 | 115.5 | G31 N35 | G31-Y33 PolarHBondContact O-N 2.66Å; Y33-N35 PolarHBondContact O-N 2.79Å |
| 34 | N | 33.4 | Very low | 37.2 | Very low | 132 Ų | 132 | 120.2 Ų | 120.2 | 71% | 0.706 | 67% | 0.671 | S | S | * | * | | | trans | -62 | 101.5 | 179.2 | -75.3 | -69.7 | 0 | 0 | 0 | 114.9 | | |
| 35 | N | 41.2 | Very low | 37.3 | Very low | 42 Ų | 42 | 118.4 Ų | 118.4 | 23% | 0.225 | 66% | 0.655 | C | S | . | * | | | trans | -141.8 | 98.4 | 175.1 | -78.1 | -75.3 | 0 | 0 | 0 | 114.5 | N20 L21 Y33 | N20-N35 VanDerWaalsContact C-CG 3.41Å; N20-N35 WeakPolarHBondContact CA-OD1 3.33Å; N20-N35 PolarHBondContact N-OD1 3.16Å; N20-N35 PolarHBondContact O-ND2 3.06Å; L21-N35 HydrophobicContact CB-CB 3.63Å; L21-N35 VanDerWaalsContact CB-ND2 3.33Å; L21-N35 WeakPolarHBondContact CB-ND2 3.37Å; L21-N35 HydrophobicContact CD1-CB 4.02Å; L21-N35 WeakPolarHBondContact CD1-ND2 3.47Å; L21-N35 HydrophobicContact CD2-CB 3.97Å; L21-N35 HydrophobicContact CG-CB 4.04Å; L21-N35 VanDerWaalsContact N-CG 3.27Å; L21-N35 PolarHBondContact N-ND2 3.4Å; L21-N35 PolarHBondContact N-OD1 2.98Å; Y33-N35 PolarHBondContact O-N 2.79Å |
| 36 | R | 35.3 | Very low | 38.2 | Very low | 89 Ų | 89 | 120.9 Ų | 120.9 | 34% | 0.336 | 66% | 0.658 | S | S | . | * | | | | 54.4 | 92.8 | 75.7 | -58.2 | 164.1 | 148.3 | -157.5 | 6.6 | 109.8 | N17 R18 F19 | N17-R36 VanDerWaalsContact C-CZ 3.45Å; N17-R36 WeakPolarHBondContact O-CG 3.35Å; N17-R36 PolarHBondContact O-NE 3.15Å; N17-R36 VanDerWaalsContact O-NE 3.16Å; N17-R36 VanDerWaalsContact OD1-CZ 3.27Å; N17-R36 PolarHBondContact OD1-NE 2.71Å; N17-R36 PolarHBondContact OD1-NH2 3.11Å; R18-R36 HydrophobicContact CB-CB 4.18Å; R18-R36 HydrophobicContact CG-CB 4.29Å; F19-R36 WeakPolarHBondContact CD1-O 3.39Å; F19-R36 WeakPolarHBondContact CE1-O 3.35Å; F19-R36 WeakPolarHBondContact CZ-O 2.98Å; F19-R36 PolarHBondContact O-NH1 3.09Å |
| 37 | M | 43.8 | Very low | 39 | Very low | 160 Ų | 160 | 117.2 Ų | 117.2 | 79% | 0.788 | 65% | 0.648 | S | S | * | * | | | trans | -106.9 | 145.3 | 167.4 | -87.5 | -78.3 | -175.4 | 0 | 0 | 109.6 | R18 | R18-M37 PolarHBondContact NH1-O 2.84Š|
| 38 | D | 39.1 | Very low | 39.4 | Very low | 34 Ų | 34 | 123.7 Ų | 123.7 | 18% | 0.182 | 65% | 0.654 | C | S | . | * | | | trans | -79.8 | 131.7 | -164.4 | -156.4 | -53.6 | 0 | 0 | 0 | 113 | F19 R40 Y41 | F19-D38 HydrophobicContact CE2-CB 3.62Å; F19-D38 HydrophobicContact CZ-CB 3.82Å; D38-R40 PolarHBondContact O-N 3.09Å; D38-R40 WeakPolarHBondContact OD1-CB 3.37Å; D38-R40 WeakPolarHBondContact OD1-CD 3.18Å; D38-R40 WeakPolarHBondContact OD1-CG 3.43Å; D38-R40 PolarHBondContact OD1-N 2.81Å; D38-R40 IonicContact OD1-NE 2.61Å; D38-Y41 HydrophobicContact CB-CD2 4.04Å; D38-Y41 PolarHBondContact O-N 2.79Å; D38-Y41 VanDerWaalsContact O-N 3.1Å |
| 39 | P | 45.3 | Very low | 39.3 | Very low | 88 Ų | 88 | 127.2 Ų | 127.2 | 57% | 0.571 | 65% | 0.65 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65.1 | -16.6 | 174.1 | 28.9 | -36.3 | 0 | 0 | 0 | 113.5 | R18 Y41 | R18-P39 VanDerWaalsContact CD-CD 3.44Å; P39-Y41 VanDerWaalsContact C-N 3.29Å |
| 40 | R | 45.8 | Very low | 39.4 | Very low | 210 Ų | 210 | 125.6 Ų | 125.6 | 79% | 0.792 | 65% | 0.65 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -73.1 | -22.4 | 173.8 | -58.6 | 165.4 | -160.6 | -167.7 | 6 | 112.5 | D38 | D38-R40 PolarHBondContact O-N 3.09Å; D38-R40 WeakPolarHBondContact OD1-CB 3.37Å; D38-R40 WeakPolarHBondContact OD1-CD 3.18Å; D38-R40 WeakPolarHBondContact OD1-CG 3.43Å; D38-R40 PolarHBondContact OD1-N 2.81Å; D38-R40 IonicContact OD1-NE 2.61Å |
| 41 | Y | 41 | Very low | 39.2 | Very low | 164 Ų | 164 | 120 Ų | 120 | 64% | 0.643 | 64% | 0.644 | S | S | * | * | S | Bend | trans | -110 | 63.4 | 176.3 | -64.7 | -62.8 | 0 | 0 | 0 | 110.4 | D38 P39 N43 M44 | D38-Y41 HydrophobicContact CB-CD2 4.04Å; D38-Y41 PolarHBondContact O-N 2.79Å; D38-Y41 VanDerWaalsContact O-N 3.1Å; P39-Y41 VanDerWaalsContact C-N 3.29Å; Y41-N43 PolarHBondContact O-N 2.93Å; Y41-N43 VanDerWaalsContact O-N 3.14Å; Y41-M44 HydrophobicContact CD1-CE 3.36Å; Y41-M44 HydrophobicContact CE1-CE 4.06Å; Y41-M44 HydrophobicContact CG-CE 4Å |
| 42 | G | 37.1 | Very low | 39.5 | Very low | 63 Ų | 63 | 123.3 Ų | 123.3 | 65% | 0.649 | 65% | 0.65 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -56.7 | 117.7 | 167.3 | 0 | 0 | 0 | 0 | 0 | 110.8 | | |
| 43 | N | 39.8 | Very low | 39.9 | Very low | 160 Ų | 160 | 123.4 Ų | 123.4 | 86% | 0.856 | 65% | 0.653 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 67.6 | 42.6 | 157.6 | -150.9 | 12.8 | 0 | 0 | 0 | 116.9 | Y41 | Y41-N43 PolarHBondContact O-N 2.93Å; Y41-N43 VanDerWaalsContact O-N 3.14Å |
| 44 | M | 40.4 | Very low | 39.8 | Very low | 135 Ų | 135 | 119.4 Ų | 119.4 | 67% | 0.665 | 66% | 0.659 | S | S | * | * | | | trans | -91.7 | 96.2 | 160.5 | -79.2 | -170.6 | -73.2 | 0 | 0 | 111.1 | Y41 | Y41-M44 HydrophobicContact CD1-CE 3.36Å; Y41-M44 HydrophobicContact CE1-CE 4.06Å; Y41-M44 HydrophobicContact CG-CE 4Å |
| 45 | N | 41.1 | Very low | 40 | Very low | 80 Ų | 80 | 118.6 Ų | 118.6 | 43% | 0.428 | 66% | 0.659 | S | S | . | * | | | trans | -53.7 | 129 | 171.2 | 178.7 | -2.7 | 0 | 0 | 0 | 110.9 | N47 Y48 | N45-N47 PolarHBondContact O-N 3.44Å; N45-N47 WeakPolarHBondContact OD1-CB 3.22Å; N45-N47 PolarHBondContact OD1-N 3.23Å; N45-N47 VanDerWaalsContact OD1-N 3.09Å; N45-N47 PolarHBondContact OD1-ND2 2.81Å; N45-Y48 WeakPolarHBondContact O-CB 3.12Å; N45-Y48 PolarHBondContact O-N 3.14Å; N45-Y48 VanDerWaalsContact O-N 3.12Å |
| 46 | P | 48.7 | Very low | 39.9 | Very low | 125 Ų | 125 | 126.8 Ų | 126.8 | 81% | 0.812 | 69% | 0.693 | S | S | * | * | G | 310 helix | trans | -62.1 | -10 | 178.7 | 24.6 | -34.4 | 0 | 0 | 0 | 114.5 | Y48 | P46-Y48 PolarHBondContact O-N 3.1Š|
| 47 | N | 49 | Very low | 39.7 | Very low | 136 Ų | 136 | 126.3 Ų | 126.3 | 73% | 0.727 | 72% | 0.715 | S | S | * | * | G | 310 helix | trans | -72.1 | 4.9 | 170.6 | -65.7 | -71.9 | 0 | 0 | 0 | 114.6 | N45 | N45-N47 PolarHBondContact O-N 3.44Å; N45-N47 WeakPolarHBondContact OD1-CB 3.22Å; N45-N47 PolarHBondContact OD1-N 3.23Å; N45-N47 VanDerWaalsContact OD1-N 3.09Å; N45-N47 PolarHBondContact OD1-ND2 2.81Å |
| 48 | Y | 41 | Very low | 39.2 | Very low | 197 Ų | 197 | 121.9 Ų | 121.9 | 77% | 0.773 | 71% | 0.711 | S | S | * | * | G | 310 helix | trans | -91.1 | -5.3 | -174.4 | -129 | -88.5 | 0 | 0 | 0 | 116.1 | N45 P46 | N45-Y48 WeakPolarHBondContact O-CB 3.12Å; N45-Y48 PolarHBondContact O-N 3.14Å; N45-Y48 VanDerWaalsContact O-N 3.12Å; P46-Y48 PolarHBondContact O-N 3.1Å |
| 49 | Y | 35.3 | Very low | 39 | Very low | 223 Ų | 223 | 127.8 Ų | 127.8 | 88% | 0.875 | 74% | 0.743 | S | S | * | * | S | Bend | trans | -98.4 | 120.6 | 171.8 | -87.4 | -88 | 0 | 0 | 0 | 111 | | |
| 50 | G | 34.9 | Very low | 38.4 | Very low | 70 Ų | 70 | 126.5 Ų | 126.5 | 72% | 0.722 | 75% | 0.745 | S | S | * | * | P | Polyproline II helix | trans | -56.7 | 145.8 | -173.1 | 0 | 0 | 0 | 0 | 0 | 112.9 | | |
| 51 | G | 31.8 | Very low | 38 | Very low | 74 Ų | 74 | 124.3 Ų | 124.3 | 76% | 0.763 | 75% | 0.746 | S | S | * | * | P | Polyproline II helix | trans | -59.1 | 139.4 | -175.5 | 0 | 0 | 0 | 0 | 0 | 112.9 | P53 | G51-P53 WeakPolarHBondContact O-CD 3.48Š|
| 52 | V | 38 | Very low | 37.8 | Very low | 136 Ų | 136 | 125.9 Ų | 125.9 | 82% | 0.824 | 75% | 0.752 | S | S | * | * | | | trans | -96.8 | 105 | 158 | 179.2 | 0 | 0 | 0 | 0 | 106.4 | G54 | V52-G54 PolarHBondContact O-N 2.82Š|
| 53 | P | 39 | Very low | 37.9 | Very low | 119 Ų | 119 | 126.7 Ų | 126.7 | 77% | 0.773 | 76% | 0.76 | S | S | * | * | | | trans | -77.2 | 126 | -174.8 | -11.8 | 28.6 | 0 | 0 | 0 | 111.4 | G51 | G51-P53 WeakPolarHBondContact O-CD 3.48Š|
| 54 | G | 35.2 | Very low | 37.9 | Very low | 70 Ų | 70 | 127.1 Ų | 127.1 | 72% | 0.722 | 76% | 0.757 | S | S | * | * | | | trans | 52.4 | 87.6 | 147.7 | 0 | 0 | 0 | 0 | 0 | 118.5 | V52 | V52-G54 PolarHBondContact O-N 2.82Š|
| 55 | T | 37.8 | Very low | 38 | Very low | 116 Ų | 116 | 125.6 Ų | 125.6 | 71% | 0.712 | 75% | 0.752 | S | S | * | * | S | Bend | trans | -121.9 | 115.8 | 153.9 | 36.3 | 0 | 0 | 0 | 0 | 109.8 | | |
| 56 | F | 38.9 | Very low | 38.2 | Very low | 214 Ų | 214 | 128.9 Ų | 128.9 | 94% | 0.939 | 77% | 0.768 | S | S | * | * | S | Bend | trans | 56.1 | 77.1 | 173.6 | -46.2 | -80 | 0 | 0 | 0 | 117.1 | | |
| 57 | G | 31.7 | Very low | 37.8 | Very low | 78 Ų | 78 | 132.7 Ų | 132.7 | 80% | 0.804 | 77% | 0.767 | S | S | * | * | S | Bend | cis | 162.8 | 138.2 | 1 | 0 | 0 | 0 | 0 | 0 | 108.7 | | |
| 58 | G | 32.4 | Very low | 37.5 | Very low | 68 Ų | 68 | 131.3 Ų | 131.3 | 70% | 0.701 | 76% | 0.76 | S | S | * | * | S | Bend | cis | -161.3 | 53.8 | 1.3 | 0 | 0 | 0 | 0 | 0 | 112.6 | | |
| 59 | N | 34.6 | Very low | 37.6 | Very low | 158 Ų | 158 | 130.2 Ų | 130.2 | 85% | 0.845 | 76% | 0.762 | S | S | * | * | | | trans | -162.3 | 91.5 | 153 | -108.5 | -43.1 | 0 | 0 | 0 | 110.1 | M61 | N59-M61 VanDerWaalsContact C-N 3.28Å; N59-M61 PolarHBondContact O-N 3.21Å |
| 60 | G | 32.3 | Very low | 37.9 | Very low | 61 Ų | 61 | 126.6 Ų | 126.6 | 63% | 0.629 | 75% | 0.753 | S | S | * | * | | | trans | -73.1 | 80.1 | 175.3 | 0 | 0 | 0 | 0 | 0 | 111.2 | Y62 | G60-Y62 WeakPolarHBondContact O-CD2 3.42Å; G60-Y62 WeakPolarHBondContact O-CE2 3.49Å |
| 61 | M | 38.2 | Very low | 38.2 | Very low | 164 Ų | 164 | 128.5 Ų | 128.5 | 81% | 0.808 | 75% | 0.753 | S | S | * | * | | | trans | -116.4 | 78.1 | 159.5 | -66.7 | -162.4 | 79.7 | 0 | 0 | 108.4 | N59 G63 | N59-M61 VanDerWaalsContact C-N 3.28Å; N59-M61 PolarHBondContact O-N 3.21Å; M61-G63 PolarHBondContact O-N 2.73Å |
| 62 | Y | 36.7 | Very low | 38.5 | Very low | 197 Ų | 197 | 127.4 Ų | 127.4 | 77% | 0.773 | 74% | 0.741 | S | S | * | * | | | trans | 3 | 116.7 | 148.1 | -48 | -85.8 | 0 | 0 | 0 | 112.2 | G60 Q64 | G60-Y62 WeakPolarHBondContact O-CD2 3.42Å; G60-Y62 WeakPolarHBondContact O-CE2 3.49Å; Y62-Q64 PolarHBondContact O-N 3.03Å |
| 63 | G | 39.5 | Very low | 38.7 | Very low | 79 Ų | 79 | 126.1 Ų | 126.1 | 81% | 0.814 | 74% | 0.738 | S | S | * | * | | | | 70.6 | 0.6 | 72.5 | 0 | 0 | 0 | 0 | 0 | 112.3 | M61 N65 | M61-G63 PolarHBondContact O-N 2.73Å; G63-N65 PolarHBondContact O-N 3.19Å |
| 64 | Q | 40.5 | Very low | 39 | Very low | 169 Ų | 169 | 128.3 Ų | 128.3 | 79% | 0.79 | 74% | 0.738 | S | S | * | * | | | trans | -73 | 81.2 | 173.6 | -67.3 | -168 | 17.2 | 0 | 0 | 109.3 | Y62 I66 | Y62-Q64 PolarHBondContact O-N 3.03Å; Q64-I66 PolarHBondContact O-N 3.27Å |
| 65 | N | 41.7 | Very low | 39.5 | Very low | 104 Ų | 104 | 127.7 Ų | 127.7 | 56% | 0.556 | 73% | 0.727 | S | S | * | * | | | trans | -28 | 121.2 | 154.6 | -110.8 | -35.3 | 0 | 0 | 0 | 110.1 | G63 Y67 N68 | G63-N65 PolarHBondContact O-N 3.19Å; N65-Y67 PolarHBondContact O-N 3.28Å; N65-Y67 VanDerWaalsContact O-N 3.09Å; N65-N68 HydrophobicContact CB-CB 3.58Å; N65-N68 WeakPolarHBondContact O-CB 3.43Å; N65-N68 PolarHBondContact O-N 3.47Å |
| 66 | I | 43.9 | Very low | 39.7 | Very low | 148 Ų | 148 | 131.7 Ų | 131.7 | 76% | 0.759 | 73% | 0.729 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -60.2 | -19.2 | 169.4 | -62.4 | 169.3 | 0 | 0 | 0 | 110.1 | Q64 | Q64-I66 PolarHBondContact O-N 3.27Š|
| 67 | Y | 40.6 | Very low | 40 | Very low | 205 Ų | 205 | 126.3 Ų | 126.3 | 80% | 0.804 | 71% | 0.71 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -86 | 0.7 | 171.3 | -59.8 | -76.6 | 0 | 0 | 0 | 115.5 | N65 | N65-Y67 PolarHBondContact O-N 3.28Å; N65-Y67 VanDerWaalsContact O-N 3.09Å |
| 68 | N | 43.9 | Very low | 40.5 | Very low | 107 Ų | 107 | 125.6 Ų | 125.6 | 57% | 0.572 | 70% | 0.696 | S | S | * | * | | | trans | -104.3 | 22.8 | 179.4 | -151.8 | 69.7 | 0 | 0 | 0 | 113.1 | N65 Q70 | N65-N68 HydrophobicContact CB-CB 3.58Å; N65-N68 WeakPolarHBondContact O-CB 3.43Å; N65-N68 PolarHBondContact O-N 3.47Å; N68-Q70 PolarHBondContact O-N 3.48Å |
| 69 | Q | 41.7 | Very low | 40.8 | Very low | 174 Ų | 174 | 125.5 Ų | 125.5 | 81% | 0.813 | 70% | 0.695 | S | S | * | * | | | trans | -70.7 | 45.5 | 153.3 | -65.8 | -171.7 | 85.2 | 0 | 0 | 110.6 | | |
| 70 | Q | 43.2 | Very low | 41.3 | Very low | 147 Ų | 147 | 126 Ų | 126 | 69% | 0.687 | 69% | 0.685 | S | S | * | * | | | trans | -64.9 | 132.1 | 174.7 | -67.6 | -145.3 | -24 | 0 | 0 | 108.1 | N68 G72 | N68-Q70 PolarHBondContact O-N 3.48Å; Q70-G72 PolarHBondContact O-N 2.92Å |
| 71 | P | 40.3 | Very low | 42.1 | Very low | 111 Ų | 111 | 133.1 Ų | 133.1 | 72% | 0.721 | 69% | 0.693 | S | S | * | * | | | trans | -70.1 | 78.5 | 178.4 | 27.8 | -34 | 0 | 0 | 0 | 110.3 | S73 A75 | P71-S73 PolarHBondContact O-N 3.22Å; P71-A75 HydrophobicContact CB-CB 4.09Å |
| 72 | G | 38 | Very low | 42.2 | Very low | 51 Ų | 51 | 133.7 Ų | 133.7 | 53% | 0.526 | 69% | 0.693 | S | S | . | * | | | trans | -68 | 100.6 | -177.2 | 0 | 0 | 0 | 0 | 0 | 111.5 | Q70 Q74 | Q70-G72 PolarHBondContact O-N 2.92Å; G72-Q74 PolarHBondContact O-N 3.12Å |
| 73 | S | 43.6 | Very low | 42.4 | Very low | 108 Ų | 108 | 131.3 Ų | 131.3 | 76% | 0.755 | 69% | 0.693 | S | S | * | * | S | Bend | trans | 52 | -19 | 163.2 | 64.1 | 0 | 0 | 0 | 0 | 120.4 | P71 | P71-S73 PolarHBondContact O-N 3.22Š|
| 74 | Q | 43.4 | Very low | 42.4 | Very low | 165 Ų | 165 | 135 Ų | 135 | 77% | 0.771 | 69% | 0.694 | S | S | * | * | S | Bend | trans | -76 | -25.3 | 173.6 | -68 | -179.9 | -86.8 | 0 | 0 | 112.3 | G72 W76 N77 | G72-Q74 PolarHBondContact O-N 3.12Å; Q74-W76 VanDerWaalsContact C-N 3.25Å; Q74-W76 PolarHBondContact O-N 3.13Å; Q74-N77 PolarHBondContact O-N 3.09Å; Q74-N77 VanDerWaalsContact O-N 3.13Å |
| 75 | A | 45.7 | Very low | 42 | Very low | 58 Ų | 58 | 130.8 Ų | 130.8 | 48% | 0.479 | 70% | 0.696 | S | S | . | * | H | α-helix | trans | -60.3 | -31.5 | 177.7 | 0 | 0 | 0 | 0 | 0 | 113.3 | P71 N77 A78 G79 | P71-A75 HydrophobicContact CB-CB 4.09Å; A75-N77 PolarHBondContact O-N 2.98Å; A75-A78 PolarHBondContact O-N 2.76Å; A75-G79 PolarHBondContact O-N 2.7Å |
| 76 | W | 43.2 | Very low | 41.8 | Very low | 199 Ų | 199 | 131.2 Ų | 131.2 | 75% | 0.754 | 71% | 0.707 | S | S | * | * | H | α-helix | trans | -66.8 | -21.9 | 178.1 | -173.4 | -92.2 | 0 | 0 | 0 | 113.7 | Q74 | Q74-W76 VanDerWaalsContact C-N 3.25Å; Q74-W76 PolarHBondContact O-N 3.13Å |
| 77 | N | 44.3 | Very low | 41.4 | Very low | 102 Ų | 102 | 132.3 Ų | 132.3 | 55% | 0.545 | 71% | 0.714 | S | S | . | * | H | α-helix | trans | -96.2 | -8.7 | 175.4 | -83.5 | -34.4 | 0 | 0 | 0 | 113.9 | Q74 A75 | Q74-N77 PolarHBondContact O-N 3.09Å; Q74-N77 VanDerWaalsContact O-N 3.13Å; A75-N77 PolarHBondContact O-N 2.98Å |
| 78 | A | 42 | Very low | 41.5 | Very low | 63 Ų | 63 | 127.5 Ų | 127.5 | 52% | 0.521 | 71% | 0.711 | S | S | . | * | H | α-helix | trans | -77.6 | -40.3 | 170 | 0 | 0 | 0 | 0 | 0 | 111.5 | A75 R80 R81 | A75-A78 PolarHBondContact O-N 2.76Å; A78-R80 PolarHBondContact O-N 3.47Å; A78-R80 VanDerWaalsContact O-N 3.09Å; A78-R81 PolarHBondContact O-N 3.09Å |
| 79 | G | 40 | Very low | 41.4 | Very low | 65 Ų | 65 | 130 Ų | 130 | 67% | 0.67 | 72% | 0.724 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -69.1 | -4 | -175.6 | 0 | 0 | 0 | 0 | 0 | 117 | A75 | A75-G79 PolarHBondContact O-N 2.7Š|
| 80 | R | 43.6 | Very low | 41.6 | Very low | 169 Ų | 169 | 128.7 Ų | 128.7 | 64% | 0.638 | 72% | 0.723 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -103.4 | 3.5 | -179.7 | -103.4 | -170.6 | -68.3 | -179.6 | 1.9 | 115.3 | A78 | A78-R80 PolarHBondContact O-N 3.47Å; A78-R80 VanDerWaalsContact O-N 3.09Å |
| 81 | R | 49.1 | Very low | 41.6 | Very low | 210 Ų | 210 | 127 Ų | 127 | 79% | 0.792 | 73% | 0.728 | S | S | * | * | S | Bend | trans | -99.6 | -11.3 | -177.5 | -64.7 | -172.7 | -178.8 | -167.4 | -1.8 | 114.9 | A78 | A78-R81 PolarHBondContact O-N 3.09Š|
| 82 | H | 41.4 | Very low | 42.1 | Very low | 176 Ų | 176 | 126 Ų | 126 | 82% | 0.815 | 72% | 0.716 | S | S | * | * | | | trans | -111.6 | 46 | -171.3 | -65.3 | -172.1 | 0 | 0 | 0 | 113.1 | | |
| 83 | L | 41.8 | Very low | 42.5 | Very low | 147 Ų | 147 | 129.9 Ų | 129.9 | 77% | 0.77 | 72% | 0.723 | S | S | * | * | S | Bend | trans | -104 | -4 | 176.2 | -87.6 | 166.2 | 0 | 0 | 0 | 114.5 | | |
| 84 | N | 39.6 | Very low | 42.7 | Very low | 158 Ų | 158 | 132.7 Ų | 132.7 | 85% | 0.845 | 73% | 0.73 | S | S | * | * | S | Bend | trans | -114.8 | 102.6 | 172 | -68.1 | -18.4 | 0 | 0 | 0 | 107.7 | S86 | N84-S86 PolarHBondContact O-N 3.3Š|
| 85 | G | 31.9 | Very low | 42.8 | Very low | 80 Ų | 80 | 132.5 Ų | 132.5 | 83% | 0.825 | 73% | 0.726 | S | S | * | * | | | trans | -71.3 | 125.7 | -178.6 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 86 | S | 37.4 | Very low | 42.9 | Very low | 112 Ų | 112 | 138 Ų | 138 | 78% | 0.783 | 74% | 0.735 | S | S | * | * | | | trans | -136.1 | 105.4 | 156.5 | -71.7 | 0 | 0 | 0 | 0 | 106.6 | N84 S88 | N84-S86 PolarHBondContact O-N 3.3Å; S86-S88 PolarHBondContact O-N 3.49Å |
| 87 | D | 35.1 | Very low | 42.9 | Very low | 171 Ų | 171 | 136 Ų | 136 | 91% | 0.914 | 74% | 0.739 | S | S | * | * | | | trans | -62.5 | 120.3 | 172.3 | -63.7 | -58.7 | 0 | 0 | 0 | 109.1 | | |
| 88 | S | 42.2 | Very low | 43 | Very low | 104 Ų | 104 | 141.2 Ų | 141.2 | 73% | 0.727 | 76% | 0.757 | S | S | * | * | | | trans | -157.3 | 124.8 | 170.6 | -71.7 | 0 | 0 | 0 | 0 | 109.5 | S86 D90 | S86-S88 PolarHBondContact O-N 3.49Å; S88-D90 PolarHBondContact O-N 3.38Å |
| 89 | D | 43 | Very low | 42.9 | Very low | 161 Ų | 161 | 150 Ų | 150 | 86% | 0.861 | 78% | 0.776 | S | S | * | * | | | trans | -64.5 | 112.7 | -177.2 | -62.4 | -73.4 | 0 | 0 | 0 | 112.3 | | |
| 90 | D | 45.2 | Very low | 42.9 | Very low | 145 Ų | 145 | 150.4 Ų | 150.4 | 78% | 0.775 | 78% | 0.781 | S | S | * | * | | | trans | -107.3 | 69.5 | 167.4 | -96.9 | -31.7 | 0 | 0 | 0 | 110.8 | S88 D92 | S88-D90 PolarHBondContact O-N 3.38Å; D90-D92 PolarHBondContact O-N 2.61Å |
| 91 | S | 42.7 | Very low | 42.7 | Very low | 113 Ų | 113 | 148.2 Ų | 148.2 | 79% | 0.79 | 79% | 0.792 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -71.2 | 58.3 | 173 | 61.8 | 0 | 0 | 0 | 0 | 112.4 | | |
| 92 | D | 50.9 | Low | 42 | Very low | 90 Ų | 90 | 141.2 Ų | 141.2 | 48% | 0.481 | 79% | 0.785 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -153.7 | 23.5 | 179.2 | -123.6 | -10.1 | 0 | 0 | 0 | 117.1 | D90 K95 | D90-D92 PolarHBondContact O-N 2.61Å; D92-K95 VanDerWaalsContact CG-NZ 3.31Å; D92-K95 VanDerWaalsContact OD1-CD 3.24Å; D92-K95 WeakPolarHBondContact OD1-CD 2.99Å; D92-K95 WeakPolarHBondContact OD1-CE 3.24Å; D92-K95 IonicContact OD1-NZ 3.17Å; D92-K95 PolarHBondContact OD1-NZ 2.86Å; D92-K95 IonicContact OD2-NZ 3.76Å; D92-K95 PolarHBondContact OD2-NZ 3.17Å |
| 93 | I | 47.2 | Very low | 42 | Very low | 132 Ų | 132 | 138.8 Ų | 138.8 | 68% | 0.677 | 79% | 0.785 | S | S | * | * | G | 310 helix | trans | -75.6 | -22.9 | -175.7 | -78.2 | 175.4 | 0 | 0 | 0 | 114.3 | K95 | I93-K95 PolarHBondContact O-N 3.26Š|
| 94 | D | 47.7 | Very low | 41.8 | Very low | 166 Ų | 166 | 135.3 Ų | 135.3 | 89% | 0.888 | 78% | 0.784 | S | S | * | * | G | 310 helix | trans | -88.2 | 5.3 | -167.2 | -130.9 | -2.3 | 0 | 0 | 0 | 115.8 | | |
| 95 | K | 45.2 | Very low | 41.6 | Very low | 161 Ų | 161 | 138.6 Ų | 138.6 | 70% | 0.7 | 79% | 0.785 | S | S | * | * | G | 310 helix | trans | -90.7 | 9.7 | -175.6 | -71.4 | 178 | -176.1 | 155.5 | 0 | 115.2 | D92 I93 | D92-K95 VanDerWaalsContact CG-NZ 3.31Å; D92-K95 VanDerWaalsContact OD1-CD 3.24Å; D92-K95 WeakPolarHBondContact OD1-CD 2.99Å; D92-K95 WeakPolarHBondContact OD1-CE 3.24Å; D92-K95 IonicContact OD1-NZ 3.17Å; D92-K95 PolarHBondContact OD1-NZ 2.86Å; D92-K95 IonicContact OD2-NZ 3.76Å; D92-K95 PolarHBondContact OD2-NZ 3.17Å; I93-K95 PolarHBondContact O-N 3.26Å |
| 96 | R | 47.6 | Very low | 41.9 | Very low | 175 Ų | 175 | 141.8 Ų | 141.8 | 66% | 0.66 | 78% | 0.783 | S | S | * | * | S | Bend | trans | -122.9 | 127.8 | -169.3 | -73 | 179 | -76.3 | -168.8 | -6.6 | 113.4 | | |
| 97 | N | 43.5 | Very low | 42.1 | Very low | 156 Ų | 156 | 145.3 Ų | 145.3 | 83% | 0.834 | 79% | 0.787 | S | S | * | * | | | trans | 96.7 | 22.5 | 158.4 | -46.3 | -33.8 | 0 | 0 | 0 | 119.5 | | |
| 98 | F | 45.9 | Very low | 42.3 | Very low | 212 Ų | 212 | 141.4 Ų | 141.4 | 93% | 0.93 | 79% | 0.787 | S | S | * | * | | | trans | -91.8 | 103 | 154.6 | -87.7 | -83.7 | 0 | 0 | 0 | 112.3 | | |
| 99 | R | 40.8 | Very low | 42.3 | Very low | 246 Ų | 246 | 146.2 Ų | 146.2 | 93% | 0.928 | 79% | 0.789 | S | S | * | * | S | Bend | trans | 75 | 112.7 | 145.9 | -156.7 | -176.1 | -153.5 | -155.6 | 6.1 | 117.9 | | |
| 100 | G | 38.7 | Very low | 42.4 | Very low | 75 Ų | 75 | 146.2 Ų | 146.2 | 77% | 0.773 | 78% | 0.784 | S | S | * | * | | | trans | 122.7 | 107.7 | 150.3 | 0 | 0 | 0 | 0 | 0 | 114.2 | | |
| 101 | S | 40.5 | Very low | 42.1 | Very low | 123 Ų | 123 | 142.8 Ų | 142.8 | 86% | 0.86 | 78% | 0.782 | S | S | * | * | | | trans | -44.4 | 157.8 | 164.2 | -49 | 0 | 0 | 0 | 0 | 113.8 | | |
| 102 | G | 34.8 | Very low | 42.3 | Very low | 63 Ų | 63 | 143.2 Ų | 143.2 | 65% | 0.649 | 79% | 0.785 | S | S | * | * | S | Bend | trans | -56.6 | -176.9 | 172.3 | 0 | 0 | 0 | 0 | 0 | 115.2 | G104 | G102-G104 PolarHBondContact O-N 3.23Š|
| 103 | P | 39.6 | Very low | 41.8 | Very low | 125 Ų | 125 | 148 Ų | 148 | 81% | 0.812 | 80% | 0.804 | S | S | * | * | | | trans | -65.6 | 82.8 | -136.3 | 25.9 | -37.2 | 0 | 0 | 0 | 115.4 | W105 | P103-W105 PolarHBondContact O-N 2.82Š|
| 104 | G | 39 | Very low | 41.6 | Very low | 73 Ų | 73 | 146.6 Ų | 146.6 | 75% | 0.753 | 81% | 0.806 | S | S | * | * | | | trans | -78.3 | 95 | 170.4 | 0 | 0 | 0 | 0 | 0 | 111.8 | G102 | G102-G104 PolarHBondContact O-N 3.23Š|
| 105 | W | 35.4 | Very low | 41.3 | Very low | 227 Ų | 227 | 145.4 Ų | 145.4 | 86% | 0.86 | 80% | 0.8 | S | S | * | * | | | trans | -67.2 | 145.6 | 168.2 | -74.6 | 29.4 | 0 | 0 | 0 | 110.9 | P103 | P103-W105 PolarHBondContact O-N 2.82Š|
| 106 | N | 38.1 | Very low | 41.5 | Very low | 148 Ų | 148 | 149.5 Ų | 149.5 | 79% | 0.791 | 81% | 0.811 | S | S | * | * | | | trans | 77.7 | 151.6 | 170 | -67.3 | -64.8 | 0 | 0 | 0 | 119.7 | | |
| 107 | Q | 40.7 | Very low | 41.5 | Very low | 186 Ų | 186 | 153.5 Ų | 153.5 | 87% | 0.869 | 83% | 0.826 | S | S | * | * | | | trans | 83.8 | 55 | 164.9 | -52.1 | -170 | 0.9 | 0 | 0 | 119 | | |
| 108 | G | 39.9 | Very low | 41.5 | Very low | 88 Ų | 88 | 148.5 Ų | 148.5 | 91% | 0.907 | 81% | 0.812 | S | S | * | * | | | trans | -106.2 | 60.7 | 154.5 | 0 | 0 | 0 | 0 | 0 | 112.1 | | |
| 109 | R | 43 | Very low | 41.6 | Very low | 206 Ų | 206 | 146.9 Ų | 146.9 | 78% | 0.777 | 81% | 0.807 | S | S | * | * | | | trans | -85.6 | 124.7 | -174.7 | -105.4 | -177.2 | -175.3 | -109.2 | 8.7 | 111.9 | | |
| 110 | H | 44.5 | Very low | 41.9 | Very low | 161 Ų | 161 | 140.7 Ų | 140.7 | 75% | 0.745 | 80% | 0.802 | S | S | * | * | | | trans | 73.6 | 137.7 | 162.6 | -51 | -70.7 | 0 | 0 | 0 | 119.6 | | |
| 111 | G | 39 | Very low | 42.4 | Very low | 72 Ų | 72 | 142 Ų | 142 | 74% | 0.742 | 80% | 0.798 | S | S | * | * | | | trans | 92.3 | 128.9 | 165.9 | 0 | 0 | 0 | 0 | 0 | 115.1 | | |
| 112 | S | 47.2 | Very low | 42.7 | Very low | 122 Ų | 122 | 143 Ų | 143 | 85% | 0.853 | 79% | 0.794 | S | S | * | * | | | cis | -152.5 | 153 | -3.8 | -75.3 | 0 | 0 | 0 | 0 | 110.4 | | |
| 113 | H | 38.6 | Very low | 43.2 | Very low | 190 Ų | 190 | 152.2 Ų | 152.2 | 88% | 0.88 | 81% | 0.81 | S | S | * | * | | | trans | -70.8 | 133.4 | 179.7 | -56.1 | -100.1 | 0 | 0 | 0 | 112.1 | | |
| 114 | S | 44.2 | Very low | 43.3 | Very low | 103 Ų | 103 | 150 Ų | 150 | 72% | 0.72 | 81% | 0.809 | S | S | * | * | | | trans | -179 | 142.6 | 133 | 43.5 | 0 | 0 | 0 | 0 | 114.1 | | |
| 115 | N | 41.6 | Very low | 43.4 | Very low | 142 Ų | 142 | 152.4 Ų | 152.4 | 76% | 0.759 | 81% | 0.814 | S | S | * | * | | | trans | 51.1 | 95.6 | 145 | -58.3 | -5.1 | 0 | 0 | 0 | 120.3 | | |
| 116 | R | 48.2 | Very low | 44 | Very low | 247 Ų | 247 | 146.3 Ų | 146.3 | 93% | 0.932 | 81% | 0.806 | S | S | * | * | | | | -177.4 | 106.5 | 98 | -95.1 | 167.7 | -120.9 | -163.2 | -2 | 111.6 | | |
| 117 | R | 47.4 | Very low | 44.2 | Very low | 258 Ų | 258 | 144.4 Ų | 144.4 | 97% | 0.974 | 80% | 0.804 | S | S | * | * | | | trans | -92.1 | 125.2 | 157.7 | -68.8 | 177.7 | -180 | 167.2 | 0.5 | 107 | | |
| 118 | G | 43.8 | Very low | 44.5 | Very low | 52 Ų | 52 | 143.1 Ų | 143.1 | 54% | 0.536 | 80% | 0.804 | S | S | . | * | | | trans | 170.1 | 129.8 | 172.2 | 0 | 0 | 0 | 0 | 0 | 115.3 | | |
| 119 | H | 49.5 | Very low | 44.7 | Very low | 177 Ų | 177 | 148.8 Ų | 148.8 | 82% | 0.819 | 81% | 0.807 | S | S | * | * | | | trans | 74.6 | 102.8 | 155.2 | -35.5 | -61.1 | 0 | 0 | 0 | 115.2 | | |
| 120 | S | 46.3 | Very low | 44.8 | Very low | 117 Ų | 117 | 141.8 Ų | 141.8 | 82% | 0.818 | 80% | 0.798 | S | S | * | * | | | | 83.7 | 131.6 | 97.5 | 64.6 | 0 | 0 | 0 | 0 | 112.4 | | |
| 121 | S | 48.3 | Very low | 45.1 | Very low | 101 Ų | 101 | 144.8 Ų | 144.8 | 71% | 0.706 | 80% | 0.803 | S | S | * | * | | | cis | -124.3 | 177.6 | 6.9 | 51.4 | 0 | 0 | 0 | 0 | 109 | | |
| 122 | D | 48.4 | Very low | 45.8 | Very low | 145 Ų | 145 | 152.9 Ų | 152.9 | 78% | 0.775 | 81% | 0.811 | S | S | * | * | | | cis | -148.4 | 133.5 | 40 | -61 | -52.3 | 0 | 0 | 0 | 111.1 | | |
| 123 | R | 44.9 | Very low | 46 | Very low | 257 Ų | 257 | 154.3 Ų | 154.3 | 97% | 0.97 | 81% | 0.809 | S | S | * | * | | | trans | -144.1 | 117.7 | 167.4 | -78 | -173.1 | 177.1 | -177.4 | -0.9 | 109 | | |
| 124 | G | 40.7 | Very low | 46.6 | Very low | 77 Ų | 77 | 157.4 Ų | 157.4 | 79% | 0.794 | 81% | 0.813 | S | S | * | * | | | trans | 135.2 | 72.1 | 167 | 0 | 0 | 0 | 0 | 0 | 116.4 | | |
| 125 | S | 42.7 | Very low | 47.2 | Very low | 124 Ų | 124 | 160.2 Ų | 160.2 | 87% | 0.867 | 82% | 0.815 | S | S | * | * | | | trans | -159.2 | 134.4 | 155.3 | -81.6 | 0 | 0 | 0 | 0 | 106.4 | | |
| 126 | S | 46.8 | Very low | 47.5 | Very low | 99 Ų | 99 | 164 Ų | 164 | 69% | 0.692 | 82% | 0.818 | S | S | * | * | | | cis | 179.7 | 122.6 | -12.4 | 151.9 | 0 | 0 | 0 | 0 | 103.3 | | |
| 127 | S | 43.6 | Very low | 47.5 | Very low | 108 Ų | 108 | 167.7 Ų | 167.7 | 76% | 0.755 | 83% | 0.832 | S | S | * | * | | | trans | 56.6 | 88.7 | 149.2 | -41.2 | 0 | 0 | 0 | 0 | 119.5 | | |
| 128 | D | 46.6 | Very low | 47.5 | Very low | 160 Ų | 160 | 163.2 Ų | 163.2 | 86% | 0.856 | 83% | 0.825 | S | S | * | * | | | | -170 | 71.4 | 128.6 | -119.1 | -34.8 | 0 | 0 | 0 | 114.2 | G130 | D128-G130 VanDerWaalsContact C-N 3.26Å; D128-G130 PolarHBondContact O-N 3.33Å |
| 129 | E | 42.7 | Very low | 47.7 | Very low | 207 Ų | 207 | 169 Ų | 169 | 97% | 0.967 | 84% | 0.84 | S | S | * | * | | | trans | -92.7 | 61 | 162.6 | -80.6 | -167.5 | 134.6 | 0 | 0 | 111.1 | R131 | E129-R131 PolarHBondContact O-N 3.06Š|
| 130 | G | 45.8 | Very low | 47.6 | Very low | 58 Ų | 58 | 168.6 Ų | 168.6 | 60% | 0.598 | 84% | 0.842 | S | S | * | * | | | trans | -76.4 | 78.9 | 179.8 | 0 | 0 | 0 | 0 | 0 | 114.6 | D128 | D128-G130 VanDerWaalsContact C-N 3.26Å; D128-G130 PolarHBondContact O-N 3.33Å |
| 131 | R | 51.3 | Low | 47.6 | Very low | 225 Ų | 225 | 171.6 Ų | 171.6 | 85% | 0.849 | 84% | 0.843 | S | S | * | * | | | trans | 57.2 | 100.1 | 148.4 | -56 | 179.1 | -178.1 | -169.7 | 0.7 | 118.6 | E129 N133 | E129-R131 PolarHBondContact O-N 3.06Å; R131-N133 PolarHBondContact O-N 3.47Å |
| 132 | R | 54 | Low | 47.6 | Very low | 241 Ų | 241 | 176 Ų | 176 | 91% | 0.909 | 85% | 0.852 | S | S | * | * | | | | 33.5 | 91.3 | 119.6 | -53.4 | 174.7 | -163.6 | 168.4 | 3.6 | 117.1 | | |
| 133 | N | 50.8 | Low | 47.6 | Very low | 153 Ų | 153 | 178.1 Ų | 178.1 | 82% | 0.818 | 86% | 0.857 | S | S | * | * | | | trans | -169.3 | 107 | 136.1 | -111.7 | -11 | 0 | 0 | 0 | 112.5 | R131 | R131-N133 PolarHBondContact O-N 3.47Š|
| 134 | R | 50.3 | Low | 47.7 | Very low | 254 Ų | 254 | 172.4 Ų | 172.4 | 96% | 0.958 | 85% | 0.848 | S | S | * | * | | | trans | -158.7 | 89.5 | 153.2 | -113.1 | -176 | -69.2 | 177 | -0.1 | 107.8 | | |
| 135 | H | 58.4 | Low | 48.3 | Very low | 163 Ų | 163 | 179.8 Ų | 179.8 | 76% | 0.755 | 85% | 0.853 | S | S | * | * | | | trans | -131.1 | 113.4 | 177.9 | -140.2 | 57 | 0 | 0 | 0 | 107.4 | | |
| 136 | W | 47.1 | Very low | 48.8 | Very low | 220 Ų | 220 | 184.4 Ų | 184.4 | 83% | 0.833 | 85% | 0.851 | S | S | * | * | | | trans | 37.6 | 105.1 | 163.3 | -54.3 | 91.6 | 0 | 0 | 0 | 119.8 | | |
| 137 | R | 47.9 | Very low | 48.9 | Very low | 325 Ų | 325 | 192.2 Ų | 192.2 | 100% | 1.226 | 87% | 0.866 | S | S | * | * | | | | -142.5 | 0 | 124.4 | -86.4 | -165 | 172.4 | -112.6 | -3 | 109 | | |