| 1 | M | 56.5 | Low | 78.2 | Confident | 190 Ų | 190 | 115.8 Ų | 115.8 | 94% | 0.936 | 61% | 0.61 | S | S | * | * | | | | 0 | 71.4 | 0 | -174.5 | 66.6 | 168.5 | 0 | 0 | 108.1 | I3 | M1-I3 HydrophobicContact CE-CD1 4.29Å; M1-I3 PolarHBondContact O-N 2.61Å |
| 2 | D | 64.5 | Low | 79.4 | Confident | 133 Ų | 133 | 114.3 Ų | 114.3 | 71% | 0.711 | 61% | 0.608 | S | S | * | * | | | trans | -110.5 | 47.1 | -140.9 | -44.3 | -62.9 | 0 | 0 | 0 | 112.2 | Y4 D5 | D2-Y4 PolarHBondContact O-N 3.47Å; D2-D5 PolarHBondContact O-N 2.94Å |
| 3 | I | 65.9 | Low | 80.5 | Confident | 115 Ų | 115 | 112.3 Ų | 112.3 | 59% | 0.59 | 60% | 0.603 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -61.7 | -14.3 | -176.4 | -60 | 171.2 | 0 | 0 | 0 | 112.3 | M1 | M1-I3 HydrophobicContact CE-CD1 4.29Å; M1-I3 PolarHBondContact O-N 2.61Å |
| 4 | Y | 72 | Confident | 81.4 | Confident | 205 Ų | 205 | 113.6 Ų | 113.6 | 80% | 0.804 | 60% | 0.601 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -101 | 11.4 | 178.1 | -62.2 | -76.2 | 0 | 0 | 0 | 114.5 | D2 T6 | D2-Y4 PolarHBondContact O-N 3.47Å; Y4-T6 PolarHBondContact O-N 3.06Å |
| 5 | D | 84.7 | Confident | 82.4 | Confident | 65 Ų | 65 | 108.3 Ų | 108.3 | 35% | 0.348 | 58% | 0.584 | S | S | . | * | | | trans | -55.5 | 123.7 | 167.6 | 160.1 | 46.1 | 0 | 0 | 0 | 110.4 | D2 Q7 T8 L9 | D2-D5 PolarHBondContact O-N 2.94Å; D5-Q7 PolarHBondContact O-N 3.23Å; D5-Q7 PolarHBondContact OD1-N 2.94Å; D5-Q7 WeakPolarHBondContact OD2-CB 3.01Å; D5-T8 PolarHBondContact O-N 3.17Å; D5-T8 VanDerWaalsContact OD2-CB 3.26Å; D5-T8 WeakPolarHBondContact OD2-CB 3.49Å; D5-T8 PolarHBondContact OD2-N 3.26Å; D5-T8 PolarHBondContact OD2-OG1 3.34Å; D5-L9 WeakPolarHBondContact O-CB 3.41Å; D5-L9 PolarHBondContact O-N 2.94Å |
| 6 | T | 82 | Confident | 83.3 | Confident | 116 Ų | 116 | 103.7 Ų | 103.7 | 71% | 0.712 | 57% | 0.57 | S | S | * | * | H | α-helix | trans | -59 | -31.8 | -177.8 | -50 | 0 | 0 | 0 | 0 | 112.7 | Y4 G10 | Y4-T6 PolarHBondContact O-N 3.06Å; T6-G10 PolarHBondContact O-N 3.34Å |
| 7 | Q | 82.5 | Confident | 84 | Confident | 154 Ų | 154 | 106.1 Ų | 106.1 | 72% | 0.72 | 57% | 0.573 | S | S | * | * | H | α-helix | trans | -70.1 | -49.6 | 176.5 | 177.6 | 173.1 | 93.2 | 0 | 0 | 110.9 | D5 G10 V11 | D5-Q7 PolarHBondContact O-N 3.23Å; D5-Q7 PolarHBondContact OD1-N 2.94Å; D5-Q7 WeakPolarHBondContact OD2-CB 3.01Å; Q7-G10 PolarHBondContact O-N 3Å; Q7-V11 WeakPolarHBondContact O-CG2 3.27Å; Q7-V11 PolarHBondContact O-N 3.42Å |
| 8 | T | 84.9 | Confident | 84.7 | Confident | 71 Ų | 71 | 106.1 Ų | 106.1 | 44% | 0.436 | 57% | 0.571 | S | S | . | * | H | α-helix | trans | -61.4 | -46.4 | 176.6 | -59.9 | 0 | 0 | 0 | 0 | 111.5 | D5 G10 V11 V12 | D5-T8 PolarHBondContact O-N 3.17Å; D5-T8 VanDerWaalsContact OD2-CB 3.26Å; D5-T8 WeakPolarHBondContact OD2-CB 3.49Å; D5-T8 PolarHBondContact OD2-N 3.26Å; D5-T8 PolarHBondContact OD2-OG1 3.34Å; T8-G10 VanDerWaalsContact C-N 3.32Å; T8-G10 PolarHBondContact O-N 2.98Å; T8-V11 PolarHBondContact O-N 3.16Å; T8-V12 WeakPolarHBondContact O-CG2 3.46Å; T8-V12 PolarHBondContact O-N 3.34Å |
| 9 | L | 87.9 | Confident | 85.4 | Confident | 86 Ų | 86 | 105.1 Ų | 105.1 | 45% | 0.45 | 57% | 0.568 | S | S | . | * | H | α-helix | trans | -60.8 | -41.5 | 175.1 | -176.2 | 65.1 | 0 | 0 | 0 | 111.3 | D5 V11 V12 V13 | D5-L9 WeakPolarHBondContact O-CB 3.41Å; D5-L9 PolarHBondContact O-N 2.94Å; L9-V11 PolarHBondContact O-N 3.15Å; L9-V12 PolarHBondContact O-N 2.93Å; L9-V13 HydrophobicContact CD1-CG2 4.07Å; L9-V13 HydrophobicContact CG-CG2 4.32Å; L9-V13 WeakPolarHBondContact O-CB 3.25Å; L9-V13 VanDerWaalsContact O-CG2 3.29Å; L9-V13 WeakPolarHBondContact O-CG2 3.2Å; L9-V13 PolarHBondContact O-N 3.1Å |
| 10 | G | 90.5 | Very high | 85.9 | Confident | 39 Ų | 39 | 104.9 Ų | 104.9 | 40% | 0.402 | 57% | 0.571 | S | S | . | * | H | α-helix | trans | -58.7 | -45.2 | 174 | 0 | 0 | 0 | 0 | 0 | 112.7 | T6 Q7 T8 F14 | T6-G10 PolarHBondContact O-N 3.34Å; Q7-G10 PolarHBondContact O-N 3Å; T8-G10 VanDerWaalsContact C-N 3.32Å; T8-G10 PolarHBondContact O-N 2.98Å; G10-F14 WeakPolarHBondContact O-CB 3.35Å; G10-F14 PolarHBondContact O-N 2.76Å |
| 11 | V | 89.2 | Confident | 86.4 | Confident | 100 Ų | 100 | 101.7 Ų | 101.7 | 61% | 0.606 | 56% | 0.556 | S | S | * | * | H | α-helix | trans | -66.5 | -42.1 | 176.6 | 172.9 | 0 | 0 | 0 | 0 | 111.8 | Q7 T8 L9 G15 | Q7-V11 WeakPolarHBondContact O-CG2 3.27Å; Q7-V11 PolarHBondContact O-N 3.42Å; T8-V11 PolarHBondContact O-N 3.16Å; L9-V11 PolarHBondContact O-N 3.15Å; V11-G15 WeakPolarHBondContact O-CA 3.17Å; V11-G15 PolarHBondContact O-N 3.42Å |
| 12 | V | 92.2 | Very high | 88.3 | Confident | 97 Ų | 97 | 95.6 Ų | 95.6 | 59% | 0.588 | 54% | 0.536 | S | S | * | . | H | α-helix | trans | -66 | -44.4 | 178.3 | 171.1 | 0 | 0 | 0 | 0 | 111.4 | T8 L9 G16 | T8-V12 WeakPolarHBondContact O-CG2 3.46Å; T8-V12 PolarHBondContact O-N 3.34Å; L9-V12 PolarHBondContact O-N 2.93Å; V12-G16 PolarHBondContact O-N 3.18Å |
| 13 | V | 93.6 | Very high | 89.8 | Confident | 89 Ų | 89 | 93.6 Ų | 93.6 | 54% | 0.539 | 52% | 0.524 | S | S | . | . | H | α-helix | trans | -69.4 | -44.7 | 178.1 | 172.5 | 0 | 0 | 0 | 0 | 111.2 | L9 F17 | L9-V13 HydrophobicContact CD1-CG2 4.07Å; L9-V13 HydrophobicContact CG-CG2 4.32Å; L9-V13 WeakPolarHBondContact O-CB 3.25Å; L9-V13 VanDerWaalsContact O-CG2 3.29Å; L9-V13 WeakPolarHBondContact O-CG2 3.2Å; L9-V13 PolarHBondContact O-N 3.1Å; V13-F17 WeakPolarHBondContact O-CB 3.36Å; V13-F17 PolarHBondContact O-N 2.77Å |
| 14 | F | 93.2 | Very high | 91.2 | Very high | 131 Ų | 131 | 89.6 Ų | 89.6 | 58% | 0.575 | 51% | 0.511 | S | S | * | . | H | α-helix | trans | -67.2 | -43.2 | 178.8 | -176.7 | -102.7 | 0 | 0 | 0 | 112.2 | G10 F17 M18 | G10-F14 WeakPolarHBondContact O-CB 3.35Å; G10-F14 PolarHBondContact O-N 2.76Å; F14-F17 PolarHBondContact O-N 3.45Å; F14-M18 HydrophobicContact CD1-CG 4.37Å; F14-M18 HydrophobicContact CE1-CE 3.83Å; F14-M18 HydrophobicContact CE1-CG 4.12Å; F14-M18 HydrophobicContact CE2-CE 4.2Å; F14-M18 HydrophobicContact CZ-CE 3.43Å; F14-M18 VanDerWaalsContact CZ-CE 3.43Å; F14-M18 HydrophobicContact CZ-CG 4.31Å; F14-M18 VanDerWaalsContact O-CB 3.3Å; F14-M18 WeakPolarHBondContact O-CB 3.11Å; F14-M18 WeakPolarHBondContact O-CG 3.4Å; F14-M18 PolarHBondContact O-N 3.34Å |
| 15 | G | 96 | Very high | 92.2 | Very high | 33 Ų | 33 | 85.5 Ų | 85.5 | 34% | 0.34 | 50% | 0.502 | S | S | . | . | H | α-helix | trans | -65.6 | -44.5 | 175.4 | 0 | 0 | 0 | 0 | 0 | 112.5 | V11 M18 V19 | V11-G15 WeakPolarHBondContact O-CA 3.17Å; V11-G15 PolarHBondContact O-N 3.42Å; G15-M18 WeakPolarHBondContact O-CB 3.42Å; G15-M18 PolarHBondContact O-N 3.01Å; G15-V19 WeakPolarHBondContact O-CG2 3.43Å; G15-V19 PolarHBondContact O-N 3.27Å |
| 16 | G | 97 | Very high | 92.6 | Very high | 35 Ų | 35 | 89.2 Ų | 89.2 | 36% | 0.361 | 52% | 0.515 | S | S | . | . | H | α-helix | trans | -61.1 | -46.1 | 173.9 | 0 | 0 | 0 | 0 | 0 | 112.2 | V12 V19 V20 | V12-G16 PolarHBondContact O-N 3.18Å; G16-V19 PolarHBondContact O-N 3.46Å; G16-V20 WeakPolarHBondContact O-CB 3.43Å; G16-V20 VanDerWaalsContact O-CG2 3.31Å; G16-V20 WeakPolarHBondContact O-CG2 3.4Å; G16-V20 PolarHBondContact O-N 2.92Å |
| 17 | F | 96 | Very high | 93.1 | Very high | 144 Ų | 144 | 87.8 Ų | 87.8 | 63% | 0.632 | 50% | 0.503 | S | S | * | . | H | α-helix | trans | -65 | -39.5 | 176.8 | -176.4 | -98.1 | 0 | 0 | 0 | 112.5 | V13 F14 S21 | V13-F17 WeakPolarHBondContact O-CB 3.36Å; V13-F17 PolarHBondContact O-N 2.77Å; F14-F17 PolarHBondContact O-N 3.45Å; F17-S21 WeakPolarHBondContact CE1-OG 3.08Å; F17-S21 WeakPolarHBondContact CZ-OG 3.28Å; F17-S21 WeakPolarHBondContact O-CB 3.38Å; F17-S21 PolarHBondContact O-N 3.3Å; F17-S21 PolarHBondContact O-OG 3.46Å |
| 18 | M | 96.2 | Very high | 93.4 | Very high | 106 Ų | 106 | 85.1 Ų | 85.1 | 52% | 0.522 | 50% | 0.497 | S | S | . | . | H | α-helix | trans | -57.3 | -50.4 | 171.5 | -87.1 | -79 | -169.6 | 0 | 0 | 111.5 | F14 G15 S21 A22 | F14-M18 HydrophobicContact CD1-CG 4.37Å; F14-M18 HydrophobicContact CE1-CE 3.83Å; F14-M18 HydrophobicContact CE1-CG 4.12Å; F14-M18 HydrophobicContact CE2-CE 4.2Å; F14-M18 HydrophobicContact CZ-CE 3.43Å; F14-M18 VanDerWaalsContact CZ-CE 3.43Å; F14-M18 HydrophobicContact CZ-CG 4.31Å; F14-M18 VanDerWaalsContact O-CB 3.3Å; F14-M18 WeakPolarHBondContact O-CB 3.11Å; F14-M18 WeakPolarHBondContact O-CG 3.4Å; F14-M18 PolarHBondContact O-N 3.34Å; G15-M18 WeakPolarHBondContact O-CB 3.42Å; G15-M18 PolarHBondContact O-N 3.01Å; M18-S21 PolarHBondContact O-N 2.76Å; M18-A22 VanDerWaalsContact O-CB 3.29Å; M18-A22 WeakPolarHBondContact O-CB 3.45Å; M18-A22 PolarHBondContact O-N 2.96Å |
| 19 | V | 97.3 | Very high | 93.6 | Very high | 87 Ų | 87 | 85.2 Ų | 85.2 | 53% | 0.527 | 50% | 0.5 | S | S | . | . | H | α-helix | trans | -66.5 | -45.7 | -179.2 | 171.6 | 0 | 0 | 0 | 0 | 111.6 | G15 G16 S21 A22 I23 | G15-V19 WeakPolarHBondContact O-CG2 3.43Å; G15-V19 PolarHBondContact O-N 3.27Å; G16-V19 PolarHBondContact O-N 3.46Å; V19-S21 VanDerWaalsContact C-N 3.34Å; V19-S21 PolarHBondContact O-N 3.45Å; V19-A22 PolarHBondContact O-N 3.42Å; V19-I23 HydrophobicContact CG1-CD1 3.76Å; V19-I23 WeakPolarHBondContact O-CB 3.26Å; V19-I23 VanDerWaalsContact O-CG1 3.28Å; V19-I23 WeakPolarHBondContact O-CG1 3.27Å; V19-I23 PolarHBondContact O-N 3.04Å |
| 20 | V | 96.4 | Very high | 93.5 | Very high | 102 Ų | 102 | 83.4 Ų | 83.4 | 62% | 0.618 | 49% | 0.493 | S | S | * | . | H | α-helix | trans | -65 | -37.6 | 177.4 | 172.4 | 0 | 0 | 0 | 0 | 111.5 | G16 G24 | G16-V20 WeakPolarHBondContact O-CB 3.43Å; G16-V20 VanDerWaalsContact O-CG2 3.31Å; G16-V20 WeakPolarHBondContact O-CG2 3.4Å; G16-V20 PolarHBondContact O-N 2.92Å; V20-G24 PolarHBondContact O-N 2.82Å |
| 21 | S | 95.7 | Very high | 92.9 | Very high | 38 Ų | 38 | 86.9 Ų | 86.9 | 27% | 0.266 | 50% | 0.497 | S | S | . | . | H | α-helix | trans | -68.7 | -41.3 | 174.9 | -61.4 | 0 | 0 | 0 | 0 | 112 | F17 M18 V19 G24 I25 | F17-S21 WeakPolarHBondContact CE1-OG 3.08Å; F17-S21 WeakPolarHBondContact CZ-OG 3.28Å; F17-S21 WeakPolarHBondContact O-CB 3.38Å; F17-S21 PolarHBondContact O-N 3.3Å; F17-S21 PolarHBondContact O-OG 3.46Å; M18-S21 PolarHBondContact O-N 2.76Å; V19-S21 VanDerWaalsContact C-N 3.34Å; V19-S21 PolarHBondContact O-N 3.45Å; S21-G24 PolarHBondContact O-N 3.34Å; S21-I25 WeakPolarHBondContact O-CB 3.28Å; S21-I25 VanDerWaalsContact O-CG1 3.26Å; S21-I25 WeakPolarHBondContact O-CG1 3.24Å; S21-I25 PolarHBondContact O-N 3.45Å |
| 22 | A | 96.1 | Very high | 92.4 | Very high | 61 Ų | 61 | 85.5 Ų | 85.5 | 50% | 0.504 | 49% | 0.492 | S | S | . | . | H | α-helix | trans | -63.2 | -43.2 | 175.3 | 0 | 0 | 0 | 0 | 0 | 111.5 | M18 V19 F26 | M18-A22 VanDerWaalsContact O-CB 3.29Å; M18-A22 WeakPolarHBondContact O-CB 3.45Å; M18-A22 PolarHBondContact O-N 2.96Å; V19-A22 PolarHBondContact O-N 3.42Å; A22-F26 WeakPolarHBondContact O-CB 3.17Å; A22-F26 PolarHBondContact O-N 2.91Å |
| 23 | I | 96.3 | Very high | 91.2 | Very high | 91 Ų | 91 | 88 Ų | 88 | 47% | 0.467 | 50% | 0.499 | S | S | . | . | H | α-helix | trans | -65.3 | -43 | 173.8 | -67.8 | 166.9 | 0 | 0 | 0 | 110.7 | V19 F26 L27 | V19-I23 HydrophobicContact CG1-CD1 3.76Å; V19-I23 WeakPolarHBondContact O-CB 3.26Å; V19-I23 VanDerWaalsContact O-CG1 3.28Å; V19-I23 WeakPolarHBondContact O-CG1 3.27Å; V19-I23 PolarHBondContact O-N 3.04Å; I23-F26 PolarHBondContact O-N 3.42Å; I23-L27 HydrophobicContact CG2-CD1 3.83Å; I23-L27 HydrophobicContact CG2-CG 4.23Å; I23-L27 VanDerWaalsContact O-CB 3.31Å; I23-L27 WeakPolarHBondContact O-CB 3.27Å; I23-L27 VanDerWaalsContact O-CG 3.28Å; I23-L27 WeakPolarHBondContact O-CG 3.07Å; I23-L27 PolarHBondContact O-N 3.35Å |
| 24 | G | 95.7 | Very high | 89.6 | Confident | 31 Ų | 31 | 89.5 Ų | 89.5 | 32% | 0.32 | 50% | 0.498 | S | S | . | . | H | α-helix | trans | -62.4 | -45.8 | 178.2 | 0 | 0 | 0 | 0 | 0 | 112.6 | V20 S21 L27 V28 | V20-G24 PolarHBondContact O-N 2.82Å; S21-G24 PolarHBondContact O-N 3.34Å; G24-L27 PolarHBondContact O-N 3.27Å; G24-V28 WeakPolarHBondContact O-CB 3.24Å; G24-V28 WeakPolarHBondContact O-CG2 3.24Å; G24-V28 PolarHBondContact O-N 2.8Å |
| 25 | I | 93.4 | Very high | 88 | Confident | 119 Ų | 119 | 89.2 Ų | 89.2 | 61% | 0.61 | 50% | 0.499 | S | S | * | . | H | α-helix | trans | -67.4 | -40 | 175.1 | -65.8 | 164.9 | 0 | 0 | 0 | 110.6 | S21 V28 S29 | S21-I25 WeakPolarHBondContact O-CB 3.28Å; S21-I25 VanDerWaalsContact O-CG1 3.26Å; S21-I25 WeakPolarHBondContact O-CG1 3.24Å; S21-I25 PolarHBondContact O-N 3.45Å; I25-V28 PolarHBondContact O-N 3.02Å; I25-S29 WeakPolarHBondContact O-CB 3.31Å; I25-S29 PolarHBondContact O-N 2.89Å |
| 26 | F | 92.9 | Very high | 86.1 | Confident | 143 Ų | 143 | 92.8 Ų | 92.8 | 63% | 0.627 | 51% | 0.514 | S | S | * | . | H | α-helix | trans | -63.6 | -42.1 | 175.1 | -179.5 | -95.4 | 0 | 0 | 0 | 111.8 | A22 I23 S29 T30 | A22-F26 WeakPolarHBondContact O-CB 3.17Å; A22-F26 PolarHBondContact O-N 2.91Å; I23-F26 PolarHBondContact O-N 3.42Å; F26-S29 PolarHBondContact O-N 2.69Å; F26-T30 HydrophobicContact CE1-CG2 4.32Å; F26-T30 VanDerWaalsContact O-CB 3.24Å; F26-T30 WeakPolarHBondContact O-CB 3.33Å; F26-T30 VanDerWaalsContact O-CG2 3.26Å; F26-T30 WeakPolarHBondContact O-CG2 3.43Å; F26-T30 PolarHBondContact O-N 3.5Å |
| 27 | L | 92.5 | Very high | 84.5 | Confident | 87 Ų | 87 | 94.4 Ų | 94.4 | 46% | 0.455 | 52% | 0.52 | S | S | . | . | H | α-helix | trans | -65.8 | -48.4 | 175.8 | -75.3 | 174.8 | 0 | 0 | 0 | 111.3 | I23 G24 S29 F31 | I23-L27 HydrophobicContact CG2-CD1 3.83Å; I23-L27 HydrophobicContact CG2-CG 4.23Å; I23-L27 VanDerWaalsContact O-CB 3.31Å; I23-L27 WeakPolarHBondContact O-CB 3.27Å; I23-L27 VanDerWaalsContact O-CG 3.28Å; I23-L27 WeakPolarHBondContact O-CG 3.07Å; I23-L27 PolarHBondContact O-N 3.35Å; G24-L27 PolarHBondContact O-N 3.27Å; L27-S29 VanDerWaalsContact C-N 3.33Å; L27-S29 PolarHBondContact O-N 3.49Å; L27-F31 VanDerWaalsContact O-CB 3.27Å; L27-F31 WeakPolarHBondContact O-CB 3.39Å; L27-F31 WeakPolarHBondContact O-CD2 3.28Å; L27-F31 PolarHBondContact O-N 2.82Å |
| 28 | V | 88.8 | Confident | 82.7 | Confident | 97 Ų | 97 | 95.7 Ų | 95.7 | 59% | 0.588 | 52% | 0.522 | S | S | * | . | H | α-helix | trans | -62.6 | -40.1 | 175.9 | 170 | 0 | 0 | 0 | 0 | 111.2 | G24 I25 S32 | G24-V28 WeakPolarHBondContact O-CB 3.24Å; G24-V28 WeakPolarHBondContact O-CG2 3.24Å; G24-V28 PolarHBondContact O-N 2.8Å; I25-V28 PolarHBondContact O-N 3.02Å; V28-S32 VanDerWaalsContact O-CB 3.24Å; V28-S32 WeakPolarHBondContact O-CB 3.46Å; V28-S32 PolarHBondContact O-N 3.34Å; V28-S32 PolarHBondContact O-OG 3.17Å |
| 29 | S | 88.9 | Confident | 81.3 | Confident | 73 Ų | 73 | 97.1 Ų | 97.1 | 51% | 0.51 | 53% | 0.527 | S | S | . | . | H | α-helix | trans | -73.2 | -41.7 | -179.6 | -172 | 0 | 0 | 0 | 0 | 112.3 | I25 F26 L27 S32 M33 | I25-S29 WeakPolarHBondContact O-CB 3.31Å; I25-S29 PolarHBondContact O-N 2.89Å; F26-S29 PolarHBondContact O-N 2.69Å; L27-S29 VanDerWaalsContact C-N 3.33Å; L27-S29 PolarHBondContact O-N 3.49Å; S29-S32 PolarHBondContact O-N 3.33Å; S29-M33 VanDerWaalsContact O-CB 3.24Å; S29-M33 WeakPolarHBondContact O-CB 3.29Å; S29-M33 PolarHBondContact O-N 2.77Å |
| 30 | T | 84.7 | Confident | 79.7 | Confident | 49 Ų | 49 | 97.6 Ų | 97.6 | 30% | 0.301 | 52% | 0.524 | S | S | . | . | H | α-helix | trans | -72.3 | -32.4 | 175.9 | -156.4 | 0 | 0 | 0 | 0 | 112 | F26 K34 | F26-T30 HydrophobicContact CE1-CG2 4.32Å; F26-T30 VanDerWaalsContact O-CB 3.24Å; F26-T30 WeakPolarHBondContact O-CB 3.33Å; F26-T30 VanDerWaalsContact O-CG2 3.26Å; F26-T30 WeakPolarHBondContact O-CG2 3.43Å; F26-T30 PolarHBondContact O-N 3.5Å; T30-K34 WeakPolarHBondContact O-CB 3.4Å; T30-K34 VanDerWaalsContact O-CG 3.28Å; T30-K34 WeakPolarHBondContact O-CG 3.4Å; T30-K34 PolarHBondContact O-N 3.5Å |
| 31 | F | 79.5 | Confident | 78.3 | Confident | 112 Ų | 112 | 95.4 Ų | 95.4 | 49% | 0.491 | 52% | 0.516 | S | S | . | . | H | α-helix | trans | -68.5 | -50.3 | 168.6 | -92.7 | -95.6 | 0 | 0 | 0 | 111.1 | L27 M33 K34 E35 | L27-F31 VanDerWaalsContact O-CB 3.27Å; L27-F31 WeakPolarHBondContact O-CB 3.39Å; L27-F31 WeakPolarHBondContact O-CD2 3.28Å; L27-F31 PolarHBondContact O-N 2.82Å; F31-M33 PolarHBondContact O-N 2.87Å; F31-M33 VanDerWaalsContact O-N 3.17Å; F31-K34 CarbonylContact O-C 3.28Å; F31-K34 VanDerWaalsContact O-C 3.28Å; F31-K34 VanDerWaalsContact O-CA 3.27Å; F31-K34 WeakPolarHBondContact O-CA 3.26Å; F31-K34 WeakPolarHBondContact O-CB 3.31Å; F31-K34 PolarHBondContact O-N 3.44Å; F31-E35 WeakPolarHBondContact O-CG 3.48Å; F31-E35 PolarHBondContact O-N 3.36Å |
| 32 | S | 77.1 | Confident | 77 | Confident | 70 Ų | 70 | 98.2 Ų | 98.2 | 49% | 0.49 | 53% | 0.528 | S | S | . | . | H | α-helix | trans | -55.3 | -35.7 | 174.8 | -69.7 | 0 | 0 | 0 | 0 | 113.1 | V28 S29 K34 E35 | V28-S32 VanDerWaalsContact O-CB 3.24Å; V28-S32 WeakPolarHBondContact O-CB 3.46Å; V28-S32 PolarHBondContact O-N 3.34Å; V28-S32 PolarHBondContact O-OG 3.17Å; S29-S32 PolarHBondContact O-N 3.33Å; S32-K34 VanDerWaalsContact C-N 3.32Å; S32-E35 PolarHBondContact O-N 2.83Å |
| 33 | M | 67.1 | Low | 75.9 | Confident | 150 Ų | 150 | 97 Ų | 97 | 74% | 0.739 | 52% | 0.517 | S | S | * | . | H | α-helix | trans | -74.8 | -18.6 | 174.1 | -168.7 | 172 | 179.3 | 0 | 0 | 113.5 | S29 F31 T36 | S29-M33 VanDerWaalsContact O-CB 3.24Å; S29-M33 WeakPolarHBondContact O-CB 3.29Å; S29-M33 PolarHBondContact O-N 2.77Å; F31-M33 PolarHBondContact O-N 2.87Å; F31-M33 VanDerWaalsContact O-N 3.17Å; M33-T36 PolarHBondContact O-OG1 3.49Å |
| 34 | K | 61.5 | Low | 74.8 | Confident | 120 Ų | 120 | 95.2 Ų | 95.2 | 52% | 0.522 | 51% | 0.509 | S | S | . | . | H | α-helix | trans | -93 | -18 | 167.5 | -72.9 | 174.1 | 66.1 | -177.3 | 0 | 113.3 | T30 F31 S32 T36 S37 Y38 | T30-K34 WeakPolarHBondContact O-CB 3.4Å; T30-K34 VanDerWaalsContact O-CG 3.28Å; T30-K34 WeakPolarHBondContact O-CG 3.4Å; T30-K34 PolarHBondContact O-N 3.5Å; F31-K34 CarbonylContact O-C 3.28Å; F31-K34 VanDerWaalsContact O-C 3.28Å; F31-K34 VanDerWaalsContact O-CA 3.27Å; F31-K34 WeakPolarHBondContact O-CA 3.26Å; F31-K34 WeakPolarHBondContact O-CB 3.31Å; F31-K34 PolarHBondContact O-N 3.44Å; S32-K34 VanDerWaalsContact C-N 3.32Å; K34-T36 VanDerWaalsContact C-N 3.31Å; K34-T36 PolarHBondContact O-N 3.42Å; K34-S37 CarbonylContact O-C 3.51Å; K34-S37 WeakPolarHBondContact O-CA 3.45Å; K34-S37 WeakPolarHBondContact O-CB 3.12Å; K34-S37 PolarHBondContact O-N 2.78Å; K34-Y38 PolarHBondContact O-N 2.79Å |
| 35 | E | 59.3 | Low | 73.7 | Confident | 126 Ų | 126 | 99.1 Ų | 99.1 | 59% | 0.589 | 52% | 0.519 | S | S | * | . | H | α-helix | trans | -73.3 | -25.5 | 179.5 | -62.9 | -128.6 | 116.1 | 0 | 0 | 111.2 | F31 S32 S37 E39 | F31-E35 WeakPolarHBondContact O-CG 3.48Å; F31-E35 PolarHBondContact O-N 3.36Å; S32-E35 PolarHBondContact O-N 2.83Å; E35-S37 VanDerWaalsContact C-N 3.28Å; E35-S37 PolarHBondContact O-N 3.48Å; E35-E39 WeakPolarHBondContact O-CB 3.44Å; E35-E39 PolarHBondContact O-N 2.85Å |
| 36 | T | 54.8 | Low | 72.5 | Confident | 107 Ų | 107 | 101.8 Ų | 101.8 | 66% | 0.656 | 52% | 0.522 | S | S | * | . | H | α-helix | trans | -66.3 | -26.1 | 161.9 | 19.6 | 0 | 0 | 0 | 0 | 113.5 | M33 K34 E40 | M33-T36 PolarHBondContact O-OG1 3.49Å; K34-T36 VanDerWaalsContact C-N 3.31Å; K34-T36 PolarHBondContact O-N 3.42Å; T36-E40 PolarHBondContact O-N 2.8Å |
| 37 | S | 64.8 | Low | 71.6 | Confident | 70 Ų | 70 | 99.8 Ų | 99.8 | 49% | 0.49 | 51% | 0.512 | S | S | . | . | H | α-helix | trans | -92.1 | -32.5 | -178 | -177.9 | 0 | 0 | 0 | 0 | 113.2 | K34 E35 E40 A41 | K34-S37 CarbonylContact O-C 3.51Å; K34-S37 WeakPolarHBondContact O-CA 3.45Å; K34-S37 WeakPolarHBondContact O-CB 3.12Å; K34-S37 PolarHBondContact O-N 2.78Å; E35-S37 VanDerWaalsContact C-N 3.28Å; E35-S37 PolarHBondContact O-N 3.48Å; S37-E40 PolarHBondContact O-N 2.99Å; S37-A41 PolarHBondContact O-N 2.89Å |
| 38 | Y | 58.3 | Low | 70.2 | Confident | 170 Ų | 170 | 102 Ų | 102 | 67% | 0.667 | 52% | 0.521 | S | S | * | . | H | α-helix | trans | -71.1 | -34.6 | 174.4 | -166 | -101.9 | 0 | 0 | 0 | 111.8 | K34 A41 L42 | K34-Y38 PolarHBondContact O-N 2.79Å; Y38-A41 PolarHBondContact O-N 3.33Å; Y38-L42 PolarHBondContact O-N 2.84Å |
| 39 | E | 66.7 | Low | 68.6 | Low | 136 Ų | 136 | 102.7 Ų | 102.7 | 64% | 0.636 | 52% | 0.519 | S | S | * | . | H | α-helix | trans | -61.4 | -48.5 | 168 | -149.9 | -74.8 | 145.3 | 0 | 0 | 110.3 | E35 A41 L42 A43 | E35-E39 WeakPolarHBondContact O-CB 3.44Å; E35-E39 PolarHBondContact O-N 2.85Å; E39-A41 VanDerWaalsContact C-N 3.3Å; E39-A41 PolarHBondContact O-N 2.86Å; E39-L42 PolarHBondContact O-N 2.86Å; E39-A43 WeakPolarHBondContact O-CB 3.5Å; E39-A43 PolarHBondContact O-N 3.32Å |
| 40 | E | 63.2 | Low | 67.2 | Low | 98 Ų | 98 | 102 Ų | 102 | 46% | 0.458 | 52% | 0.518 | S | S | . | . | H | α-helix | trans | -63.2 | -32.7 | 178.4 | -148.9 | -156 | 151.4 | 0 | 0 | 113.2 | T36 S37 A43 N44 | T36-E40 PolarHBondContact O-N 2.8Å; S37-E40 PolarHBondContact O-N 2.99Å; E40-A43 PolarHBondContact O-N 2.98Å; E40-N44 WeakPolarHBondContact O-CB 3.36Å; E40-N44 PolarHBondContact O-N 3.49Å; E40-N44 PolarHBondContact O-ND2 3.32Å; E40-N44 PolarHBondContact OE1-ND2 2.83Å |
| 41 | A | 68 | Low | 66 | Low | 55 Ų | 55 | 106.3 Ų | 106.3 | 46% | 0.455 | 53% | 0.532 | S | S | . | . | H | α-helix | trans | -64.7 | -46.6 | 176.8 | 0 | 0 | 0 | 0 | 0 | 111.9 | S37 Y38 E39 N44 Q45 | S37-A41 PolarHBondContact O-N 2.89Å; Y38-A41 PolarHBondContact O-N 3.33Å; E39-A41 VanDerWaalsContact C-N 3.3Å; E39-A41 PolarHBondContact O-N 2.86Å; A41-N44 PolarHBondContact O-N 3.47Å; A41-Q45 WeakPolarHBondContact O-CB 3.49Å; A41-Q45 PolarHBondContact O-N 3.39Å |
| 42 | L | 68.1 | Low | 64.9 | Low | 97 Ų | 97 | 106.1 Ų | 106.1 | 51% | 0.508 | 54% | 0.54 | S | S | . | . | H | α-helix | trans | -67.7 | -37.2 | 176.9 | -131 | 77.7 | 0 | 0 | 0 | 111.7 | Y38 E39 R46 | Y38-L42 PolarHBondContact O-N 2.84Å; E39-L42 PolarHBondContact O-N 2.86Å; L42-R46 PolarHBondContact O-N 2.72Å |
| 43 | A | 72.6 | Confident | 63.7 | Low | 35 Ų | 35 | 110.4 Ų | 110.4 | 29% | 0.289 | 55% | 0.552 | S | S | . | * | H | α-helix | trans | -66.3 | -46.5 | 174.8 | 0 | 0 | 0 | 0 | 0 | 111.7 | E39 E40 R46 K47 | E39-A43 WeakPolarHBondContact O-CB 3.5Å; E39-A43 PolarHBondContact O-N 3.32Å; E40-A43 PolarHBondContact O-N 2.98Å; A43-R46 PolarHBondContact O-N 3.44Å; A43-K47 WeakPolarHBondContact O-CB 3.3Å; A43-K47 PolarHBondContact O-N 2.85Å |
| 44 | N | 72.2 | Confident | 62.9 | Low | 55 Ų | 55 | 109.8 Ų | 109.8 | 29% | 0.294 | 55% | 0.547 | S | S | . | . | H | α-helix | trans | -67.6 | -39.4 | -179.3 | -79 | -26.8 | 0 | 0 | 0 | 111.9 | E40 A41 R46 K47 E48 | E40-N44 WeakPolarHBondContact O-CB 3.36Å; E40-N44 PolarHBondContact O-N 3.49Å; E40-N44 PolarHBondContact O-ND2 3.32Å; E40-N44 PolarHBondContact OE1-ND2 2.83Å; A41-N44 PolarHBondContact O-N 3.47Å; N44-R46 VanDerWaalsContact C-N 3.31Å; N44-R46 PolarHBondContact O-N 2.83Å; N44-K47 CarbonylContact O-C 3.56Å; N44-K47 PolarHBondContact O-N 3.02Å; N44-K47 VanDerWaalsContact O-N 3.1Å; N44-K47 WeakPolarHBondContact OD1-CD 3.32Å; N44-K47 PolarHBondContact OD1-NZ 2.87Å; N44-E48 VanDerWaalsContact O-CB 3.25Å; N44-E48 WeakPolarHBondContact O-CB 3.11Å; N44-E48 PolarHBondContact O-N 3.26Å |
| 45 | Q | 73.4 | Confident | 62.3 | Low | 113 Ų | 113 | 113.1 Ų | 113.1 | 53% | 0.528 | 57% | 0.565 | S | S | . | * | H | α-helix | trans | -60.7 | -40.2 | 177.1 | -158.8 | -91.1 | -22.5 | 0 | 0 | 111.8 | A41 M49 | A41-Q45 WeakPolarHBondContact O-CB 3.49Å; A41-Q45 PolarHBondContact O-N 3.39Å; Q45-M49 WeakPolarHBondContact O-CG 3.15Å; Q45-M49 PolarHBondContact O-N 2.84Å; Q45-M49 VanDerWaalsContact OE1-CE 3.31Å |
| 46 | R | 68.5 | Low | 61.5 | Low | 175 Ų | 175 | 117 Ų | 117 | 66% | 0.66 | 58% | 0.579 | S | S | * | * | H | α-helix | trans | -67 | -42.3 | 171.3 | -70.7 | 176 | 172.7 | 170.4 | -1.2 | 113.2 | L42 A43 N44 A50 | L42-R46 PolarHBondContact O-N 2.72Å; A43-R46 PolarHBondContact O-N 3.44Å; N44-R46 VanDerWaalsContact C-N 3.31Å; N44-R46 PolarHBondContact O-N 2.83Å; R46-A50 WeakPolarHBondContact O-CB 3Å; R46-A50 PolarHBondContact O-N 2.87Å |
| 47 | K | 74.1 | Confident | 60.9 | Low | 100 Ų | 100 | 114.7 Ų | 114.7 | 44% | 0.435 | 58% | 0.577 | S | S | . | * | H | α-helix | trans | -72.5 | -28.7 | -176.4 | -173.2 | -173.4 | -172.5 | -177 | 0 | 112.6 | A43 N44 K51 | A43-K47 WeakPolarHBondContact O-CB 3.3Å; A43-K47 PolarHBondContact O-N 2.85Å; N44-K47 CarbonylContact O-C 3.56Å; N44-K47 PolarHBondContact O-N 3.02Å; N44-K47 VanDerWaalsContact O-N 3.1Å; N44-K47 WeakPolarHBondContact OD1-CD 3.32Å; N44-K47 PolarHBondContact OD1-NZ 2.87Å; K47-K51 HydrophobicContact CG-CD 4.49Å; K47-K51 VanDerWaalsContact O-CB 3.27Å; K47-K51 WeakPolarHBondContact O-CB 3.29Å; K47-K51 WeakPolarHBondContact O-CG 3.26Å; K47-K51 PolarHBondContact O-N 3.19Å |
| 48 | E | 61.9 | Low | 59.9 | Low | 135 Ų | 135 | 120 Ų | 120 | 63% | 0.631 | 59% | 0.594 | S | S | * | * | H | α-helix | trans | -72.9 | -49.9 | 173.8 | -171.4 | 178.3 | 136.9 | 0 | 0 | 110.9 | N44 A50 K51 T52 | N44-E48 VanDerWaalsContact O-CB 3.25Å; N44-E48 WeakPolarHBondContact O-CB 3.11Å; N44-E48 PolarHBondContact O-N 3.26Å; E48-A50 VanDerWaalsContact C-N 3.27Å; E48-A50 PolarHBondContact O-N 2.86Å; E48-K51 PolarHBondContact O-N 3.36Å; E48-K51 VanDerWaalsContact O-N 3.15Å; E48-T52 PolarHBondContact O-N 2.9Å; E48-T52 PolarHBondContact O-OG1 3.3Å |
| 49 | M | 55.2 | Low | 59.3 | Low | 110 Ų | 110 | 121.7 Ų | 121.7 | 54% | 0.542 | 61% | 0.605 | S | S | . | * | H | α-helix | trans | -59.6 | -36.3 | 172.8 | -67.9 | -170.5 | -61.8 | 0 | 0 | 112.3 | Q45 T52 | Q45-M49 WeakPolarHBondContact O-CG 3.15Å; Q45-M49 PolarHBondContact O-N 2.84Å; Q45-M49 VanDerWaalsContact OE1-CE 3.31Å; M49-T52 WeakPolarHBondContact CA-OG1 3.36Å; M49-T52 PolarHBondContact O-OG1 3.02Å; M49-T52 VanDerWaalsContact O-OG1 3.06Å |
| 50 | A | 60.8 | Low | 58.2 | Low | 60 Ų | 60 | 125.1 Ų | 125.1 | 50% | 0.496 | 62% | 0.618 | S | S | . | * | H | α-helix | trans | -69.8 | -39.6 | 173.9 | 0 | 0 | 0 | 0 | 0 | 113.2 | R46 E48 | R46-A50 WeakPolarHBondContact O-CB 3Å; R46-A50 PolarHBondContact O-N 2.87Å; E48-A50 VanDerWaalsContact C-N 3.27Å; E48-A50 PolarHBondContact O-N 2.86Å |
| 51 | K | 60 | Low | 57.4 | Low | 139 Ų | 139 | 130 Ų | 130 | 60% | 0.604 | 64% | 0.637 | S | S | * | * | H | α-helix | trans | -74.3 | -33.6 | -178.4 | -80.2 | 175.9 | 175.2 | -169.6 | 0 | 113.6 | K47 E48 H53 H54 | K47-K51 HydrophobicContact CG-CD 4.49Å; K47-K51 VanDerWaalsContact O-CB 3.27Å; K47-K51 WeakPolarHBondContact O-CB 3.29Å; K47-K51 WeakPolarHBondContact O-CG 3.26Å; K47-K51 PolarHBondContact O-N 3.19Å; E48-K51 PolarHBondContact O-N 3.36Å; E48-K51 VanDerWaalsContact O-N 3.15Å; K51-H53 PolarHBondContact O-N 3.03Å; K51-H54 PolarHBondContact O-N 2.82Å; K51-H54 VanDerWaalsContact O-N 3.16Å |
| 52 | T | 55.4 | Low | 56.3 | Low | 107 Ų | 107 | 136 Ų | 136 | 66% | 0.656 | 65% | 0.653 | S | S | * | * | H | α-helix | trans | -63.3 | -23.1 | 176.1 | 42.3 | 0 | 0 | 0 | 0 | 112.9 | E48 M49 | E48-T52 PolarHBondContact O-N 2.9Å; E48-T52 PolarHBondContact O-OG1 3.3Å; M49-T52 WeakPolarHBondContact CA-OG1 3.36Å; M49-T52 PolarHBondContact O-OG1 3.02Å; M49-T52 VanDerWaalsContact O-OG1 3.06Å |
| 53 | H | 52.2 | Low | 55.3 | Low | 160 Ų | 160 | 137.1 Ų | 137.1 | 74% | 0.741 | 66% | 0.656 | S | S | * | * | H | α-helix | trans | -78.1 | -32.4 | 173.2 | -165 | -99 | 0 | 0 | 0 | 113.7 | K51 | K51-H53 PolarHBondContact O-N 3.03Å |
| 54 | H | 49.4 | Very low | 54 | Low | 138 Ų | 138 | 143.5 Ų | 143.5 | 64% | 0.639 | 68% | 0.677 | S | S | * | * | H | α-helix | trans | -82.3 | -17.2 | -167.7 | -121.4 | -76.9 | 0 | 0 | 0 | 115.4 | K51 K56 G57 | K51-H54 PolarHBondContact O-N 2.82Å; K51-H54 VanDerWaalsContact O-N 3.16Å; H54-K56 PolarHBondContact O-N 3.43Å; H54-G57 PolarHBondContact O-N 2.92Å |
| 55 | Q | 48.7 | Very low | 53 | Low | 190 Ų | 190 | 147.1 Ų | 147.1 | 89% | 0.888 | 70% | 0.702 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -78.7 | 2.2 | -175.4 | -148.4 | -173.6 | 75.3 | 0 | 0 | 114.8 | | |
| 56 | K | 42.7 | Very low | 52.1 | Low | 206 Ų | 206 | 147.6 Ų | 147.6 | 90% | 0.896 | 71% | 0.712 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -102.7 | 1.3 | 174 | -78.4 | -174.6 | 174.6 | 178.2 | 0 | 114.5 | H54 | H54-K56 PolarHBondContact O-N 3.43Š|
| 57 | G | 43.9 | Very low | 51.3 | Low | 59 Ų | 59 | 146.2 Ų | 146.2 | 61% | 0.608 | 71% | 0.713 | S | S | * | * | | | trans | -94.4 | -27.5 | -163.7 | 0 | 0 | 0 | 0 | 0 | 118.8 | H54 | H54-G57 PolarHBondContact O-N 2.92Š|
| 58 | E | 43.1 | Very low | 50.3 | Low | 182 Ų | 182 | 149.5 Ų | 149.5 | 85% | 0.85 | 73% | 0.727 | S | S | * | * | | | trans | -112.2 | 72.7 | -161.6 | -66.3 | -169.2 | 98.3 | 0 | 0 | 114.7 | | |
| 59 | K | 45.8 | Very low | 49.4 | Very low | 206 Ų | 206 | 153.3 Ų | 153.3 | 90% | 0.896 | 74% | 0.742 | S | S | * | * | | | trans | -117 | 61.7 | 169.1 | -92.5 | -168.6 | 175.9 | -179.3 | 0 | 113 | | |
| 60 | K | 43.2 | Very low | 49.3 | Very low | 207 Ų | 207 | 151.6 Ų | 151.6 | 90% | 0.9 | 75% | 0.752 | S | S | * | * | | | trans | -170.1 | 133.3 | 152.9 | -113.8 | 162.6 | -176.2 | 175.1 | 0 | 115.1 | | |
| 61 | K | 45.7 | Very low | 48.4 | Very low | 200 Ų | 200 | 158.2 Ų | 158.2 | 87% | 0.87 | 77% | 0.77 | S | S | * | * | | | trans | 81.1 | 119.5 | 144.8 | -158.2 | 176.5 | -177.5 | -179.8 | 0 | 118.9 | | |
| 62 | K | 45.4 | Very low | 47.9 | Very low | 181 Ų | 181 | 157.6 Ų | 157.6 | 79% | 0.787 | 78% | 0.778 | S | S | * | * | | | trans | 83.5 | 132.8 | 154.5 | -152.3 | 169.2 | -168.6 | -170.4 | 0 | 117.5 | | |
| 63 | E | 48.1 | Very low | 47.4 | Very low | 122 Ų | 122 | 162.6 Ų | 162.6 | 57% | 0.57 | 79% | 0.79 | S | S | * | * | | | cis | -156.3 | 154.6 | -23.1 | -120 | -179.4 | 117.4 | 0 | 0 | 111.9 | | |
| 64 | K | 45.2 | Very low | 47.2 | Very low | 168 Ų | 168 | 164 Ų | 164 | 73% | 0.73 | 80% | 0.795 | S | S | * | * | | | trans | 21.4 | 120 | 151.2 | -62 | 165.8 | -173.7 | 153.5 | 0 | 121.2 | | |
| 65 | T | 50.6 | Low | 47.1 | Very low | 132 Ų | 132 | 165.9 Ų | 165.9 | 81% | 0.81 | 80% | 0.801 | S | S | * | * | | | | -163.4 | 97.2 | 129.3 | -72.4 | 0 | 0 | 0 | 0 | 107 | | |
| 66 | V | 54.2 | Low | 46.9 | Very low | 123 Ų | 123 | 164.7 Ų | 164.7 | 75% | 0.745 | 80% | 0.795 | S | S | * | * | | | | 54.6 | 93.2 | 102.4 | 176.2 | 0 | 0 | 0 | 0 | 112.1 | | |
| 67 | E | 51.9 | Low | 47.2 | Very low | 146 Ų | 146 | 161.7 Ų | 161.7 | 68% | 0.682 | 78% | 0.784 | S | S | * | * | | | | 58.8 | 101 | 83.3 | -78.9 | -137.7 | 134.2 | 0 | 0 | 116 | | |
| 68 | K | 52.1 | Low | 47.6 | Very low | 169 Ų | 169 | 167.9 Ų | 167.9 | 74% | 0.735 | 80% | 0.795 | S | S | * | * | | | | 164.1 | 150.8 | 100.6 | -101.9 | 153.9 | 179.7 | 138.8 | 0 | 114.7 | | |
| 69 | K | 44.2 | Very low | 48.3 | Very low | 215 Ų | 215 | 165.5 Ų | 165.5 | 94% | 0.935 | 80% | 0.795 | S | S | * | * | | | trans | 65 | 141.3 | 171.9 | -60.2 | 175.8 | -179.5 | 177.5 | 0 | 116.3 | | |
| 70 | G | 52 | Low | 48 | Very low | 74 Ų | 74 | 163.8 Ų | 163.8 | 76% | 0.763 | 80% | 0.796 | S | S | * | * | | | cis | 152.2 | 152.8 | -13.7 | 0 | 0 | 0 | 0 | 0 | 115.3 | | |
| 71 | K | 42.1 | Very low | 48 | Very low | 199 Ų | 199 | 157 Ų | 157 | 87% | 0.865 | 78% | 0.784 | S | S | * | * | | | trans | 73.1 | 99 | 166.9 | -86.1 | -173.5 | 172.8 | -177.4 | 0 | 120.5 | | |
| 72 | T | 51 | Low | 48.4 | Very low | 126 Ų | 126 | 157.5 Ų | 157.5 | 77% | 0.773 | 79% | 0.786 | S | S | * | * | | | | 55.1 | 118.5 | 124.3 | 56.4 | 0 | 0 | 0 | 0 | 121.9 | | |
| 73 | K | 44.1 | Very low | 48.9 | Very low | 211 Ų | 211 | 156.7 Ų | 156.7 | 92% | 0.917 | 79% | 0.789 | S | S | * | * | | | | -154.2 | 153.6 | 105.3 | -119.8 | 178.5 | -178.7 | -180 | 0 | 112.2 | | |
| 74 | K | 48.5 | Very low | 49.3 | Very low | 190 Ų | 190 | 155.8 Ų | 155.8 | 83% | 0.826 | 79% | 0.794 | S | S | * | * | | | trans | -68.6 | 140.3 | -179.7 | -66.3 | -178.3 | 171.5 | -167.8 | 0 | 112 | | |
| 75 | K | 46.5 | Very low | 49.5 | Very low | 178 Ų | 178 | 156.3 Ų | 156.3 | 77% | 0.774 | 80% | 0.799 | S | S | * | * | | | | -141.4 | 130.6 | 116.4 | -161.3 | -175 | 177.7 | -160.3 | 0 | 109.2 | E77 | K75-E77 WeakPolarHBondContact CE-OE2 3.37Å; K75-E77 IonicContact NZ-OE2 2.61Å; K75-E77 PolarHBondContact NZ-OE2 3.24Å |
| 76 | E | 45.1 | Very low | 49.8 | Very low | 165 Ų | 165 | 157.6 Ų | 157.6 | 77% | 0.771 | 80% | 0.795 | S | S | * | * | | | trans | -123.2 | 115.9 | -175.8 | 174.4 | -163.9 | 143.5 | 0 | 0 | 106.5 | | |
| 77 | E | 48.3 | Very low | 49.3 | Very low | 142 Ų | 142 | 157.1 Ų | 157.1 | 66% | 0.664 | 79% | 0.789 | S | S | * | * | | | trans | -150.1 | 81.6 | 177.7 | -151.2 | 167.7 | 163.5 | 0 | 0 | 112.4 | K75 | K75-E77 WeakPolarHBondContact CE-OE2 3.37Å; K75-E77 IonicContact NZ-OE2 2.61Å; K75-E77 PolarHBondContact NZ-OE2 3.24Å |
| 78 | K | 52.9 | Low | 49.5 | Very low | 190 Ų | 190 | 156.6 Ų | 156.6 | 83% | 0.826 | 79% | 0.79 | S | S | * | * | | | trans | 42 | 99 | 148.8 | -61.1 | -180 | -179.2 | 177.4 | 0 | 119 | | |
| 79 | P | 57.2 | Low | 49.2 | Very low | 132 Ų | 132 | 155.4 Ų | 155.4 | 86% | 0.857 | 79% | 0.791 | S | S | * | * | | | trans | -80.5 | 119 | 148 | 32.5 | -28.2 | 0 | 0 | 0 | 110.1 | | |
| 80 | N | 39.9 | Very low | 49.5 | Very low | 170 Ų | 170 | 150.6 Ų | 150.6 | 91% | 0.909 | 78% | 0.782 | S | S | * | * | | | trans | -153.7 | 153.5 | 160.2 | -153.8 | 3.5 | 0 | 0 | 0 | 112.3 | | |
| 81 | G | 43.6 | Very low | 49.3 | Very low | 64 Ų | 64 | 153.8 Ų | 153.8 | 66% | 0.66 | 78% | 0.782 | S | S | * | * | | | trans | -81.2 | 160.3 | -154.8 | 0 | 0 | 0 | 0 | 0 | 118.6 | | |
| 82 | K | 54.1 | Low | 50 | Low | 210 Ų | 210 | 151 Ų | 151 | 91% | 0.913 | 78% | 0.781 | S | S | * | * | | | trans | -145.3 | 84.3 | 152.8 | -79.5 | -147.9 | 173 | -161.5 | 0 | 111.1 | | |
| 83 | I | 55.5 | Low | 49.9 | Very low | 164 Ų | 164 | 149 Ų | 149 | 84% | 0.841 | 77% | 0.769 | S | S | * | * | | | trans | -152.2 | 139.4 | 166.2 | -45.9 | 177 | 0 | 0 | 0 | 102.8 | | |
| 84 | P | 56.3 | Low | 50.1 | Low | 103 Ų | 103 | 147.1 Ų | 147.1 | 67% | 0.669 | 77% | 0.767 | S | S | * | * | | | cis | -127.6 | -162.5 | 23.1 | 32.1 | -8.7 | 0 | 0 | 0 | 114.6 | | |
| 85 | E | 48.6 | Very low | 50.3 | Low | 179 Ų | 179 | 144.4 Ų | 144.4 | 84% | 0.836 | 76% | 0.76 | S | S | * | * | | | trans | 68.9 | 148.3 | 168.9 | -53 | -177.7 | 162.1 | 0 | 0 | 114.9 | | |
| 86 | H | 57.6 | Low | 50.2 | Low | 160 Ų | 160 | 142.2 Ų | 142.2 | 74% | 0.741 | 76% | 0.756 | S | S | * | * | | | cis | -135.4 | 163.7 | -0.3 | -149.3 | -120.2 | 0 | 0 | 0 | 104.1 | | |
| 87 | D | 43.4 | Very low | 50.3 | Low | 113 Ų | 113 | 143.9 Ų | 143.9 | 60% | 0.604 | 76% | 0.761 | S | S | * | * | | | cis | -178.9 | 175.4 | 38.3 | -158.5 | 162.6 | 0 | 0 | 0 | 108.8 | | |
| 88 | L | 56.2 | Low | 50 | Low | 134 Ų | 134 | 143.5 Ų | 143.5 | 70% | 0.702 | 76% | 0.759 | S | S | * | * | | | trans | 37 | 95 | 160.1 | -68.4 | 163.4 | 0 | 0 | 0 | 118.1 | | |
| 89 | D | 46.6 | Very low | 49.9 | Very low | 144 Ų | 144 | 138.4 Ų | 138.4 | 77% | 0.77 | 75% | 0.746 | S | S | * | * | | | | 84 | 138.1 | 82.2 | -90.8 | -58.3 | 0 | 0 | 0 | 116.2 | | |
| 90 | P | 50.7 | Low | 49.2 | Very low | 115 Ų | 115 | 137.9 Ų | 137.9 | 75% | 0.747 | 74% | 0.74 | S | S | * | * | | | trans | -88 | 179.6 | 179.5 | 38.1 | -36 | 0 | 0 | 0 | 112.8 | | |
| 91 | N | 47.4 | Very low | 49.5 | Very low | 140 Ų | 140 | 139.3 Ų | 139.3 | 75% | 0.749 | 73% | 0.732 | S | S | * | * | | | trans | 82.6 | 87.3 | 176.7 | -165.2 | -6 | 0 | 0 | 0 | 115.7 | T93 | N91-T93 PolarHBondContact OD1-N 3.5Š|
| 92 | V | 56.4 | Low | 49.4 | Very low | 141 Ų | 141 | 142.2 Ų | 142.2 | 86% | 0.855 | 74% | 0.737 | S | S | * | * | | | trans | -104.9 | 87.9 | 148.4 | -179.8 | 0 | 0 | 0 | 0 | 109.1 | | |
| 93 | T | 48.5 | Very low | 48.9 | Very low | 85 Ų | 85 | 138 Ų | 138 | 52% | 0.521 | 73% | 0.734 | S | S | . | * | | | trans | 70.7 | 76 | 131.1 | -46.7 | 0 | 0 | 0 | 0 | 116.7 | N91 I95 | N91-T93 PolarHBondContact OD1-N 3.5Å; T93-I95 VanDerWaalsContact C-N 3.34Å; T93-I95 HydrophobicContact CG2-CB 3.8Å; T93-I95 HydrophobicContact CG2-CD1 3.67Å; T93-I95 HydrophobicContact CG2-CG1 3.6Å; T93-I95 PolarHBondContact O-N 3.22Å |
| 94 | I | 47.9 | Very low | 48.2 | Very low | 170 Ų | 170 | 134.4 Ų | 134.4 | 87% | 0.872 | 73% | 0.729 | S | S | * | * | | | trans | -72.1 | 94.1 | 143.8 | -60.4 | 177 | 0 | 0 | 0 | 107.7 | | |
| 95 | I | 53.5 | Low | 48.1 | Very low | 133 Ų | 133 | 135.8 Ų | 135.8 | 68% | 0.682 | 74% | 0.735 | S | S | * | * | | | trans | -129.5 | 100.4 | 163.1 | -67.5 | 179.9 | 0 | 0 | 0 | 106.1 | T93 | T93-I95 VanDerWaalsContact C-N 3.34Å; T93-I95 HydrophobicContact CG2-CB 3.8Å; T93-I95 HydrophobicContact CG2-CD1 3.67Å; T93-I95 HydrophobicContact CG2-CG1 3.6Å; T93-I95 PolarHBondContact O-N 3.22Å |
| 96 | L | 43.8 | Very low | 47.9 | Very low | 133 Ų | 133 | 131.4 Ų | 131.4 | 70% | 0.696 | 73% | 0.729 | S | S | * | * | | | | 64.4 | 80.5 | 67.8 | -166.9 | 69.1 | 0 | 0 | 0 | 112.9 | | |
| 97 | K | 47.4 | Very low | 47.7 | Very low | 199 Ų | 199 | 130 Ų | 130 | 87% | 0.865 | 73% | 0.732 | S | S | * | * | | | trans | -140.4 | 77.3 | 157.7 | -166.2 | 64.4 | 63.7 | 178.1 | 0 | 111.3 | | |
| 98 | E | 42.6 | Very low | 47.8 | Very low | 134 Ų | 134 | 129 Ų | 129 | 63% | 0.626 | 74% | 0.739 | S | S | * | * | | | trans | -51.4 | 178.1 | 148.2 | -112.5 | -165.9 | 111.9 | 0 | 0 | 112.1 | | |
| 99 | P | 50.6 | Low | 47.5 | Very low | 84 Ų | 84 | 128 Ų | 128 | 55% | 0.545 | 74% | 0.741 | S | S | . | * | | | cis | -124.4 | -176.1 | -13.4 | 20.7 | 4.3 | 0 | 0 | 0 | 111.6 | | |
| 100 | V | 42.2 | Very low | 47.7 | Very low | 121 Ų | 121 | 127.5 Ų | 127.5 | 73% | 0.733 | 74% | 0.743 | S | S | * | * | | | | 172.6 | 122.7 | 84.5 | 151 | 0 | 0 | 0 | 0 | 106 | | |
| 101 | R | 47.5 | Very low | 47.4 | Very low | 200 Ų | 200 | 127.1 Ų | 127.1 | 76% | 0.755 | 74% | 0.743 | S | S | * | * | | | | 63.9 | 129.3 | 70.5 | -79.5 | -158.3 | -94.8 | 172.9 | -8.9 | 113.6 | | |
| 102 | V | 41.5 | Very low | 47.2 | Very low | 124 Ų | 124 | 126.4 Ų | 126.4 | 75% | 0.752 | 74% | 0.744 | S | S | * | * | | | cis | -150.3 | 152.2 | -7.8 | -167.3 | 0 | 0 | 0 | 0 | 107.3 | | |
| 103 | S | 43.5 | Very low | 46.8 | Very low | 122 Ų | 122 | 128.4 Ų | 128.4 | 85% | 0.853 | 74% | 0.743 | S | S | * | * | | | trans | -154.1 | 127.4 | 143.4 | -169.2 | 0 | 0 | 0 | 0 | 110.3 | | |
| 104 | A | 40.8 | Very low | 46.5 | Very low | 89 Ų | 89 | 128.9 Ų | 128.9 | 74% | 0.736 | 75% | 0.75 | S | S | * | * | | | trans | -155.6 | 112.4 | -177.4 | 0 | 0 | 0 | 0 | 0 | 111.8 | | |
| 105 | V | 54.5 | Low | 46.4 | Very low | 131 Ų | 131 | 125.7 Ų | 125.7 | 79% | 0.794 | 74% | 0.743 | S | S | * | * | | | trans | -147.8 | 113.4 | 168.5 | -161.4 | 0 | 0 | 0 | 0 | 103.2 | | |
| 106 | A | 44.3 | Very low | 46.2 | Very low | 87 Ų | 87 | 124.9 Ų | 124.9 | 72% | 0.719 | 74% | 0.744 | S | S | * | * | | | | 51.5 | 136 | 80.5 | 0 | 0 | 0 | 0 | 0 | 111.7 | | |
| 107 | V | 52.4 | Low | 46.2 | Very low | 130 Ų | 130 | 121.6 Ų | 121.6 | 79% | 0.788 | 74% | 0.742 | S | S | * | * | | | cis | -147.4 | 122.8 | 29.8 | 170.4 | 0 | 0 | 0 | 0 | 107.3 | | |
| 108 | A | 45.5 | Very low | 46.2 | Very low | 92 Ų | 92 | 120.3 Ų | 120.3 | 76% | 0.76 | 74% | 0.738 | S | S | * | * | | | | 63.8 | 145.9 | 101.2 | 0 | 0 | 0 | 0 | 0 | 118 | | |
| 109 | P | 50.7 | Low | 46.1 | Very low | 115 Ų | 115 | 120.2 Ų | 120.2 | 75% | 0.747 | 75% | 0.747 | S | S | * | * | | | trans | -121 | 173 | -159.9 | 42.9 | -31.1 | 0 | 0 | 0 | 115.7 | | |
| 110 | T | 50 | Low | 46.2 | Very low | 133 Ų | 133 | 121.2 Ų | 121.2 | 82% | 0.816 | 75% | 0.754 | S | S | * | * | | | trans | 172.5 | 166.2 | 136.2 | 27.5 | 0 | 0 | 0 | 0 | 114.2 | | |
| 111 | S | 44.6 | Very low | 46.6 | Very low | 106 Ų | 106 | 123 Ų | 123 | 74% | 0.741 | 76% | 0.758 | S | S | * | * | | | trans | 77.7 | 148 | 152.4 | -61.4 | 0 | 0 | 0 | 0 | 120.6 | | |
| 112 | V | 43.7 | Very low | 46.5 | Very low | 125 Ų | 125 | 117.6 Ų | 117.6 | 76% | 0.758 | 76% | 0.756 | S | S | * | * | | | cis | -157.7 | 150.6 | -30.8 | -87.7 | 0 | 0 | 0 | 0 | 110.3 | | |
| 113 | H | 48.2 | Very low | 46.8 | Very low | 184 Ų | 184 | 118.3 Ų | 118.3 | 85% | 0.852 | 76% | 0.76 | S | S | * | * | | | trans | 59.5 | 171 | 154.6 | -96.9 | -142.5 | 0 | 0 | 0 | 120.6 | | |
| 114 | S | 41.9 | Very low | 47.3 | Very low | 95 Ų | 95 | 118.9 Ų | 118.9 | 66% | 0.664 | 76% | 0.759 | S | S | * | * | | | cis | 170.8 | 126.4 | -44.7 | -178 | 0 | 0 | 0 | 0 | 109.9 | | |
| 115 | S | 46.1 | Very low | 47.6 | Very low | 102 Ų | 102 | 120.5 Ų | 120.5 | 71% | 0.713 | 76% | 0.762 | S | S | * | * | | | trans | 174.6 | 116.5 | 158.7 | -174.3 | 0 | 0 | 0 | 0 | 108 | | |
| 116 | V | 49.2 | Very low | 47.8 | Very low | 117 Ų | 117 | 119 Ų | 119 | 71% | 0.709 | 76% | 0.763 | S | S | * | * | | | | 50.7 | 119.3 | 82.8 | -175.6 | 0 | 0 | 0 | 0 | 112.4 | H118 | V116-H118 WeakPolarHBondContact CG1-NE2 3.45Š|
| 117 | G | 43.9 | Very low | 48.5 | Very low | 63 Ų | 63 | 123.6 Ų | 123.6 | 65% | 0.649 | 77% | 0.772 | S | S | * | * | | | cis | -163.9 | -160.2 | -0.7 | 0 | 0 | 0 | 0 | 0 | 109.8 | | |
| 118 | H | 46.7 | Very low | 48.3 | Very low | 172 Ų | 172 | 122.7 Ų | 122.7 | 80% | 0.796 | 77% | 0.768 | S | S | * | * | | | cis | -157.1 | -170.9 | 5.3 | -71.6 | 107.3 | 0 | 0 | 0 | 110.8 | V116 | V116-H118 WeakPolarHBondContact CG1-NE2 3.45Š|
| 119 | T | 39.4 | Very low | 48.2 | Very low | 133 Ų | 133 | 126.2 Ų | 126.2 | 82% | 0.816 | 77% | 0.769 | S | S | * | * | | | trans | -124.7 | -173.6 | 174.5 | 53.2 | 0 | 0 | 0 | 0 | 109.4 | | |
| 120 | P | 53.9 | Low | 47.7 | Very low | 105 Ų | 105 | 126.9 Ų | 126.9 | 68% | 0.682 | 76% | 0.762 | S | S | * | * | | | cis | -153 | 177.7 | 14.5 | 46.9 | -25.3 | 0 | 0 | 0 | 120.9 | | |
| 121 | I | 49.4 | Very low | 47.2 | Very low | 158 Ų | 158 | 127.5 Ų | 127.5 | 81% | 0.81 | 75% | 0.754 | S | S | * | * | | | trans | 71 | 119.7 | 135.1 | -78.8 | 167.3 | 0 | 0 | 0 | 124.9 | | |
| 122 | A | 47.2 | Very low | 47 | Very low | 87 Ų | 87 | 129.8 Ų | 129.8 | 72% | 0.719 | 76% | 0.757 | S | S | * | * | | | trans | 47.9 | 143.3 | 136.3 | 0 | 0 | 0 | 0 | 0 | 126.1 | | |
| 123 | T | 47.7 | Very low | 46.8 | Very low | 138 Ų | 138 | 128.1 Ų | 128.1 | 85% | 0.847 | 76% | 0.756 | S | S | * | * | | | | -175.3 | 136.9 | 116.5 | -75.3 | 0 | 0 | 0 | 0 | 113.3 | | |
| 124 | V | 53.8 | Low | 46.8 | Very low | 135 Ų | 135 | 124.7 Ų | 124.7 | 82% | 0.818 | 75% | 0.753 | S | S | * | * | | | trans | -159.1 | 133.2 | 174 | 179.1 | 0 | 0 | 0 | 0 | 106.3 | | |
| 125 | P | 46.9 | Very low | 46.7 | Very low | 123 Ų | 123 | 125.5 Ų | 125.5 | 80% | 0.799 | 76% | 0.759 | S | S | * | * | | | | -163.3 | -176 | 75.4 | 44.2 | -21.9 | 0 | 0 | 0 | 118.9 | | |
| 126 | A | 58.5 | Low | 46.6 | Very low | 99 Ų | 99 | 125.7 Ų | 125.7 | 82% | 0.818 | 76% | 0.758 | S | S | * | * | | | trans | -171.5 | 151.3 | 150.8 | 0 | 0 | 0 | 0 | 0 | 114.8 | | |
| 127 | M | 59 | Low | 46.4 | Very low | 183 Ų | 183 | 129.8 Ų | 129.8 | 90% | 0.901 | 77% | 0.766 | S | S | * | * | | | trans | -156.8 | 163 | 167.2 | -64.3 | -161.5 | -51.8 | 0 | 0 | 110.2 | | |
| 128 | P | 47.6 | Very low | 46.4 | Very low | 111 Ų | 111 | 133.5 Ų | 133.5 | 72% | 0.721 | 77% | 0.771 | S | S | * | * | | | | -163.4 | 159.3 | 113.5 | 40.2 | -20.1 | 0 | 0 | 0 | 120.6 | | |
| 129 | Q | 44 | Very low | 46.6 | Very low | 166 Ų | 166 | 135.5 Ų | 135.5 | 78% | 0.776 | 77% | 0.771 | S | S | * | * | | | trans | 49.7 | 175.3 | 140.6 | -68.7 | -171.3 | -80.7 | 0 | 0 | 124.3 | | |
| 130 | E | 39.8 | Very low | 46.8 | Very low | 129 Ų | 129 | 138 Ų | 138 | 60% | 0.603 | 77% | 0.771 | S | S | * | * | | | | -168.7 | -170.2 | -50 | -94.7 | -163.9 | 116.2 | 0 | 0 | 108.1 | | |
| 131 | K | 39.4 | Very low | 46.2 | Very low | 147 Ų | 147 | 140.6 Ų | 140.6 | 64% | 0.639 | 77% | 0.772 | S | S | * | * | | | cis | -165.9 | 166.1 | 2.6 | -136.6 | 173.6 | -177 | 74.8 | 0 | 111.5 | | |
| 132 | L | 40.4 | Very low | 46.1 | Very low | 153 Ų | 153 | 142.7 Ų | 142.7 | 80% | 0.801 | 78% | 0.775 | S | S | * | * | | | trans | 66.4 | 141.6 | 159.6 | -59.1 | 169 | 0 | 0 | 0 | 119 | | |
| 133 | A | 39.8 | Very low | 45.9 | Very low | 91 Ų | 91 | 144 Ų | 144 | 75% | 0.752 | 77% | 0.766 | S | S | * | * | | | cis | 100.6 | 140.3 | 28.8 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 134 | S | 47.6 | Very low | 46 | Very low | 111 Ų | 111 | 145.6 Ų | 145.6 | 78% | 0.776 | 76% | 0.761 | S | S | * | * | | | cis | -168.1 | 144.7 | 3.2 | 57.4 | 0 | 0 | 0 | 0 | 116.7 | | |
| 135 | S | 39.8 | Very low | 45.8 | Very low | 112 Ų | 112 | 148 Ų | 148 | 78% | 0.783 | 76% | 0.761 | S | S | * | * | | | trans | 67.1 | -172.8 | 135 | -140.3 | 0 | 0 | 0 | 0 | 121.2 | | |
| 136 | P | 45 | Very low | 45.4 | Very low | 107 Ų | 107 | 148.8 Ų | 148.8 | 70% | 0.695 | 76% | 0.763 | S | S | * | * | | | | -133.9 | 166.2 | -97.5 | 43.6 | -27.7 | 0 | 0 | 0 | 118.3 | | |
| 137 | K | 45.6 | Very low | 45.2 | Very low | 202 Ų | 202 | 148.7 Ų | 148.7 | 88% | 0.878 | 76% | 0.762 | S | S | * | * | | | trans | -173.7 | 125.9 | 151.1 | -110.4 | 154.8 | -173.3 | 166.9 | 0 | 117.3 | | |
| 138 | D | 43.6 | Very low | 44.7 | Very low | 142 Ų | 142 | 148.8 Ų | 148.8 | 76% | 0.759 | 76% | 0.757 | S | S | * | * | | | | 31.7 | 149.5 | 125.5 | -149.7 | -20.8 | 0 | 0 | 0 | 122.9 | | |
| 139 | R | 49.4 | Very low | 44.5 | Very low | 214 Ų | 214 | 149.1 Ų | 149.1 | 81% | 0.808 | 76% | 0.757 | S | S | * | * | | | trans | 105.8 | 109.5 | 152.1 | -61.8 | -172 | 170.1 | -175.7 | -4.6 | 122.3 | | |
| 140 | K | 44.8 | Very low | 44.3 | Very low | 186 Ų | 186 | 149.2 Ų | 149.2 | 81% | 0.809 | 76% | 0.758 | S | S | * | * | | | | 89.6 | 97.8 | 112.2 | -170.6 | -178 | 176.3 | -173.6 | 0 | 121.7 | | |
| 141 | K | 42.2 | Very low | 44.6 | Very low | 159 Ų | 159 | 148.2 Ų | 148.2 | 69% | 0.691 | 76% | 0.762 | S | S | * | * | | | | 56.2 | 124 | 120.7 | 176.9 | -180 | 179.9 | 161.3 | 0 | 121 | E143 | K141-E143 WeakPolarHBondContact CE-OE2 3.48Å; K141-E143 IonicContact NZ-OE2 3.19Å; K141-E143 PolarHBondContact NZ-OE2 2.67Å |
| 142 | K | 46.1 | Very low | 45 | Very low | 201 Ų | 201 | 145.3 Ų | 145.3 | 87% | 0.874 | 77% | 0.765 | S | S | * | * | | | | -157.5 | 144.5 | 120 | -141 | 177.2 | 179.6 | 178.9 | 0 | 114.9 | | |
| 143 | E | 44.1 | Very low | 45.1 | Very low | 114 Ų | 114 | 145.3 Ų | 145.3 | 53% | 0.533 | 77% | 0.771 | S | S | . | * | | | trans | -82.2 | -179.9 | 166.8 | -50.2 | 136.1 | 62 | 0 | 0 | 109.5 | K141 | K141-E143 WeakPolarHBondContact CE-OE2 3.48Å; K141-E143 IonicContact NZ-OE2 3.19Å; K141-E143 PolarHBondContact NZ-OE2 2.67Å |
| 144 | K | 47.9 | Very low | 45.4 | Very low | 173 Ų | 173 | 145.5 Ų | 145.5 | 75% | 0.752 | 77% | 0.767 | S | S | * | * | | | cis | 176.8 | 168.7 | 46.7 | -156.2 | 163.9 | -178.2 | 163.7 | 0 | 113.3 | | |
| 145 | K | 50 | Low | 45.5 | Very low | 185 Ų | 185 | 145.1 Ų | 145.1 | 80% | 0.804 | 77% | 0.765 | S | S | * | * | | | trans | 85.5 | 123.9 | 166.6 | -57.5 | -166.4 | 177.1 | -172.2 | 0 | 115.5 | | |
| 146 | V | 39.3 | Very low | 45.6 | Very low | 139 Ų | 139 | 148.3 Ų | 148.3 | 84% | 0.842 | 77% | 0.771 | S | S | * | * | | | cis | 88.1 | 135.7 | 18.5 | -171.8 | 0 | 0 | 0 | 0 | 115.3 | | |
| 147 | A | 53.8 | Low | 45.5 | Very low | 97 Ų | 97 | 149.1 Ų | 149.1 | 80% | 0.802 | 77% | 0.774 | S | S | * | * | | | trans | 93.2 | 142.2 | -179.9 | 0 | 0 | 0 | 0 | 0 | 114.7 | | |
| 148 | K | 49.1 | Very low | 45.6 | Very low | 185 Ų | 185 | 147.2 Ų | 147.2 | 80% | 0.804 | 77% | 0.774 | S | S | * | * | | | cis | -178.3 | 134 | -8.1 | 156.1 | 89.2 | 172.5 | 173.8 | 0 | 109.4 | | |
| 149 | V | 43 | Very low | 45.8 | Very low | 118 Ų | 118 | 145.3 Ų | 145.3 | 72% | 0.715 | 77% | 0.771 | S | S | * | * | | | trans | 66.2 | 146.2 | 162.6 | 163 | 0 | 0 | 0 | 0 | 116 | | |
| 150 | E | 40.7 | Very low | 45.9 | Very low | 169 Ų | 169 | 143.2 Ų | 143.2 | 79% | 0.79 | 77% | 0.774 | S | S | * | * | | | cis | -150.5 | 174.7 | -20.5 | -116.6 | -145.3 | 116.3 | 0 | 0 | 109.2 | | |
| 151 | P | 45.7 | Very low | 45.9 | Very low | 107 Ų | 107 | 143 Ų | 143 | 70% | 0.695 | 78% | 0.776 | S | S | * | * | | | trans | -90.8 | 147 | -173.3 | 36 | -33.3 | 0 | 0 | 0 | 114.7 | | |
| 152 | A | 46.2 | Very low | 46 | Very low | 86 Ų | 86 | 142 Ų | 142 | 71% | 0.711 | 78% | 0.783 | S | S | * | * | | | trans | -140.6 | 120.7 | 160.9 | 0 | 0 | 0 | 0 | 0 | 109.6 | S154 | A152-S154 PolarHBondContact O-N 2.79Š|
| 153 | V | 42.8 | Very low | 45.9 | Very low | 153 Ų | 153 | 140.9 Ų | 140.9 | 93% | 0.927 | 79% | 0.786 | S | S | * | * | | | trans | -92.4 | 79.9 | -177.2 | -173.6 | 0 | 0 | 0 | 0 | 109.3 | | |
| 154 | S | 47 | Very low | 46.1 | Very low | 95 Ų | 95 | 139.8 Ų | 139.8 | 66% | 0.664 | 80% | 0.796 | S | S | * | * | | | trans | -97.8 | 127 | -171.5 | -65.4 | 0 | 0 | 0 | 0 | 114.1 | A152 | A152-S154 PolarHBondContact O-N 2.79Š|
| 155 | S | 48.6 | Very low | 46.3 | Very low | 104 Ų | 104 | 137 Ų | 137 | 73% | 0.727 | 80% | 0.798 | S | S | * | * | | | trans | 53.2 | 94.2 | 159 | 58.2 | 0 | 0 | 0 | 0 | 118.6 | V157 | S155-V157 VanDerWaalsContact C-N 3.29Å; S155-V157 PolarHBondContact O-N 2.96Å |
| 156 | I | 42.3 | Very low | 46.1 | Very low | 178 Ų | 178 | 138.6 Ų | 138.6 | 91% | 0.913 | 81% | 0.805 | S | S | * | * | | | trans | -70.9 | 84 | 153.8 | -58.6 | 166.3 | 0 | 0 | 0 | 108.5 | | |
| 157 | V | 44.1 | Very low | 46.5 | Very low | 125 Ų | 125 | 136.6 Ų | 136.6 | 76% | 0.758 | 80% | 0.798 | S | S | * | * | | | trans | -148.4 | 81.4 | 161.7 | -169.9 | 0 | 0 | 0 | 0 | 110.1 | S155 | S155-V157 VanDerWaalsContact C-N 3.29Å; S155-V157 PolarHBondContact O-N 2.96Å |
| 158 | N | 46.6 | Very low | 45.9 | Very low | 162 Ų | 162 | 136.5 Ų | 136.5 | 87% | 0.866 | 80% | 0.797 | S | S | * | * | | | trans | -149.2 | 52.1 | 157.9 | -155.6 | -0.6 | 0 | 0 | 0 | 112.2 | | |
| 159 | S | 48.1 | Very low | 46 | Very low | 102 Ų | 102 | 136 Ų | 136 | 71% | 0.713 | 80% | 0.801 | S | S | * | * | S | Bend | trans | -135.9 | 154.8 | 161.7 | -176.4 | 0 | 0 | 0 | 0 | 106.6 | | |
| 160 | I | 52 | Low | 46.1 | Very low | 169 Ų | 169 | 138.1 Ų | 138.1 | 87% | 0.867 | 81% | 0.808 | S | S | * | * | S | Bend | trans | 66.7 | 58.2 | -172.1 | -37 | 173.8 | 0 | 0 | 0 | 113.4 | | |
| 161 | Q | 45.3 | Very low | 46.2 | Very low | 182 Ų | 182 | 139.4 Ų | 139.4 | 85% | 0.85 | 81% | 0.814 | S | S | * | * | | | trans | -137.9 | 51.9 | 154.6 | -132.2 | -171.6 | 105.6 | 0 | 0 | 112.6 | | |
| 162 | V | 43.3 | Very low | 46.4 | Very low | 138 Ų | 138 | 138 Ų | 138 | 84% | 0.836 | 81% | 0.81 | S | S | * | * | S | Bend | trans | -131.1 | 39.1 | 172.8 | -163.2 | 0 | 0 | 0 | 0 | 110.6 | | |
| 163 | L | 44.2 | Very low | 46.7 | Very low | 178 Ų | 178 | 140.3 Ų | 140.3 | 93% | 0.932 | 82% | 0.816 | S | S | * | * | | | trans | -162.2 | 88.1 | 169.2 | -145.1 | 67.9 | 0 | 0 | 0 | 112.1 | | |
| 164 | A | 48.7 | Very low | 46.6 | Very low | 90 Ų | 90 | 138.8 Ų | 138.8 | 74% | 0.744 | 81% | 0.81 | S | S | * | * | | | trans | -147.6 | 122.6 | 172.7 | 0 | 0 | 0 | 0 | 0 | 112.5 | | |
| 165 | S | 52.4 | Low | 47.3 | Very low | 114 Ų | 114 | 144.2 Ų | 144.2 | 80% | 0.797 | 82% | 0.821 | S | S | * | * | | | trans | 48.4 | 104.7 | 151 | -53.5 | 0 | 0 | 0 | 0 | 120.4 | | |
| 166 | K | 43.9 | Very low | 47.3 | Very low | 219 Ų | 219 | 147.6 Ų | 147.6 | 95% | 0.952 | 83% | 0.825 | S | S | * | * | | | trans | -81.8 | 126 | 148.9 | -75.4 | -173.1 | 175.9 | -174.7 | 0 | 110 | | |
| 167 | S | 47.8 | Very low | 47.7 | Very low | 98 Ų | 98 | 145.6 Ų | 145.6 | 69% | 0.685 | 82% | 0.821 | S | S | * | * | | | trans | -154 | 116.2 | 160.3 | 49.2 | 0 | 0 | 0 | 0 | 106.7 | | |
| 168 | A | 42.3 | Very low | 47.8 | Very low | 95 Ų | 95 | 144.1 Ų | 144.1 | 79% | 0.785 | 81% | 0.814 | S | S | * | * | | | cis | 64.9 | 83.8 | 47.9 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 169 | I | 52 | Low | 48.2 | Very low | 174 Ų | 174 | 144.9 Ų | 144.9 | 89% | 0.892 | 82% | 0.815 | S | S | * | * | | | trans | -159.8 | 158.2 | 155.9 | -98.5 | 147.2 | 0 | 0 | 0 | 107.4 | | |
| 170 | L | 44.9 | Very low | 48.6 | Very low | 163 Ų | 163 | 147 Ų | 147 | 85% | 0.853 | 82% | 0.823 | S | S | * | * | | | trans | -77.2 | 160.7 | -173.1 | -56.7 | 161.2 | 0 | 0 | 0 | 112.8 | | |
| 171 | E | 41.4 | Very low | 48.3 | Very low | 196 Ų | 196 | 143 Ų | 143 | 92% | 0.916 | 82% | 0.816 | S | S | * | * | | | | -163 | 171.3 | 113 | -153.3 | 155.1 | 111.8 | 0 | 0 | 112.2 | | |
| 172 | A | 51.4 | Low | 48.6 | Very low | 76 Ų | 76 | 141 Ų | 141 | 63% | 0.628 | 82% | 0.815 | S | S | * | * | | | trans | -63.2 | 159 | -169 | 0 | 0 | 0 | 0 | 0 | 115.2 | | |
| 173 | T | 51.2 | Low | 49.7 | Very low | 136 Ų | 136 | 140 Ų | 140 | 83% | 0.834 | 81% | 0.811 | S | S | * | * | | | | -166.1 | 140.5 | 60.6 | 34.9 | 0 | 0 | 0 | 0 | 113 | | |
| 174 | P | 42 | Very low | 50.6 | Low | 121 Ų | 121 | 137.5 Ų | 137.5 | 79% | 0.786 | 81% | 0.806 | S | S | * | * | | | trans | -97.6 | 153 | 168.8 | 36.8 | -31.9 | 0 | 0 | 0 | 112.5 | | |
| 175 | K | 60.4 | Low | 50.3 | Low | 209 Ų | 209 | 140.5 Ų | 140.5 | 91% | 0.909 | 82% | 0.815 | S | S | * | * | | | trans | -141.6 | 133.1 | 158.3 | -85.6 | -169 | 173.6 | 179.5 | 0 | 111 | | |
| 176 | E | 49.5 | Very low | 50.1 | Low | 174 Ų | 174 | 138.2 Ų | 138.2 | 81% | 0.813 | 81% | 0.809 | S | S | * | * | | | trans | -76.2 | 179.5 | 167.4 | -45 | -174.8 | 90 | 0 | 0 | 109.4 | | |
| 177 | V | 49.9 | Very low | 50.5 | Low | 137 Ų | 137 | 132.6 Ų | 132.6 | 83% | 0.83 | 80% | 0.798 | S | S | * | * | | | | -148.3 | 139.7 | 54.9 | -180 | 0 | 0 | 0 | 0 | 110.4 | | |
| 178 | P | 46.1 | Very low | 50.4 | Low | 94 Ų | 94 | 137.8 Ų | 137.8 | 61% | 0.61 | 81% | 0.808 | S | S | * | * | | | trans | -87.6 | 162.7 | 175.2 | 36.5 | -36.4 | 0 | 0 | 0 | 113 | | |
| 179 | M | 55.4 | Low | 50.5 | Low | 178 Ų | 178 | 137.5 Ų | 137.5 | 88% | 0.877 | 81% | 0.806 | S | S | * | * | | | trans | 165.5 | 144.8 | 137.1 | -94.1 | -179.4 | -165.3 | 0 | 0 | 113.2 | | |
| 180 | V | 55.7 | Low | 50.2 | Low | 146 Ų | 146 | 134.1 Ų | 134.1 | 89% | 0.885 | 80% | 0.797 | S | S | * | * | | | trans | 52.2 | 148.1 | 169.7 | -101.7 | 0 | 0 | 0 | 0 | 118.7 | | |
| 181 | A | 45.9 | Very low | 50.4 | Low | 86 Ų | 86 | 132 Ų | 132 | 71% | 0.711 | 80% | 0.796 | S | S | * | * | | | cis | -144.2 | 158.8 | -0.2 | 0 | 0 | 0 | 0 | 0 | 111.3 | | |
| 182 | V | 51.3 | Low | 50.6 | Low | 139 Ų | 139 | 128.8 Ų | 128.8 | 84% | 0.842 | 79% | 0.792 | S | S | * | * | | | trans | -120.8 | 130.1 | 175.8 | 175.8 | 0 | 0 | 0 | 0 | 110.4 | | |
| 183 | P | 67.1 | Low | 50.3 | Low | 116 Ų | 116 | 130.1 Ų | 130.1 | 75% | 0.753 | 80% | 0.803 | S | S | * | * | | | trans | -103.1 | 154 | 155.1 | 9 | 11.3 | 0 | 0 | 0 | 111.7 | | |
| 184 | P | 64.2 | Low | 49.8 | Very low | 127 Ų | 127 | 130.4 Ų | 130.4 | 83% | 0.825 | 81% | 0.805 | S | S | * | * | | | trans | -96.6 | 177.3 | -158.8 | 38.1 | -38.4 | 0 | 0 | 0 | 116.3 | | |
| 185 | V | 42 | Very low | 49.9 | Very low | 153 Ų | 153 | 130.3 Ų | 130.3 | 93% | 0.927 | 81% | 0.807 | S | S | * | * | | | trans | -81 | 135.5 | -177.3 | 177.4 | 0 | 0 | 0 | 0 | 113 | | |
| 186 | G | 47 | Very low | 49 | Very low | 66 Ų | 66 | 126 Ų | 126 | 68% | 0.68 | 80% | 0.804 | S | S | * | * | | | trans | 168.7 | 139.6 | 155.4 | 0 | 0 | 0 | 0 | 0 | 112.8 | | |
| 187 | S | 52.8 | Low | 48.8 | Very low | 101 Ų | 101 | 127 Ų | 127 | 71% | 0.706 | 81% | 0.808 | S | S | * | * | | | cis | 172.5 | 137.5 | -20.3 | 46.4 | 0 | 0 | 0 | 0 | 106.5 | | |
| 188 | K | 46.9 | Very low | 48.5 | Very low | 206 Ų | 206 | 124 Ų | 124 | 90% | 0.896 | 81% | 0.805 | S | S | * | * | | | trans | 84.3 | 150.3 | 167 | -51.7 | -177.9 | 179.7 | -179.5 | 0 | 119.7 | | |
| 189 | A | 43.9 | Very low | 48.5 | Very low | 90 Ų | 90 | 128.8 Ų | 128.8 | 74% | 0.744 | 82% | 0.816 | S | S | * | * | | | trans | 80 | 80.7 | 153 | 0 | 0 | 0 | 0 | 0 | 121.3 | | |
| 190 | S | 44.8 | Very low | 47.8 | Very low | 103 Ų | 103 | 130.2 Ų | 130.2 | 72% | 0.72 | 82% | 0.817 | S | S | * | * | | | | 53.8 | 112.4 | 121.7 | 62.3 | 0 | 0 | 0 | 0 | 122.7 | | |
| 191 | S | 50.3 | Low | 47.5 | Very low | 117 Ų | 117 | 127 Ų | 127 | 82% | 0.818 | 81% | 0.814 | S | S | * | * | | | | 81.4 | 154.5 | 124 | -56.9 | 0 | 0 | 0 | 0 | 119.6 | | |
| 192 | P | 45.5 | Very low | 47.2 | Very low | 129 Ų | 129 | 132.9 Ų | 132.9 | 84% | 0.838 | 83% | 0.827 | S | S | * | * | | | trans | -116.5 | 163.4 | -142.5 | 41.1 | -32.7 | 0 | 0 | 0 | 116.1 | | |
| 193 | A | 43.6 | Very low | 47 | Very low | 105 Ų | 105 | 130.1 Ų | 130.1 | 87% | 0.868 | 83% | 0.826 | S | S | * | * | | | trans | -137.3 | 143.8 | 166.6 | 0 | 0 | 0 | 0 | 0 | 111.9 | | |
| 194 | T | 41.6 | Very low | 45.8 | Very low | 142 Ų | 142 | 129.6 Ų | 129.6 | 87% | 0.871 | 83% | 0.832 | S | S | * | * | | | trans | -85.2 | 139.4 | 179.9 | 43.8 | 0 | 0 | 0 | 0 | 113.6 | | |
| 195 | S | 43.9 | Very low | 44.9 | Very low | 119 Ų | 119 | 131.5 Ų | 131.5 | 83% | 0.832 | 83% | 0.83 | S | S | * | * | | | trans | -164.3 | 139.8 | 140.2 | 57.1 | 0 | 0 | 0 | 0 | 112.2 | | |
| 196 | S | 41.8 | Very low | 45.1 | Very low | 119 Ų | 119 | 130.7 Ų | 130.7 | 83% | 0.832 | 82% | 0.82 | S | S | * | * | | | trans | -86.4 | 170.5 | 175.7 | -48 | 0 | 0 | 0 | 0 | 112.8 | | |
| 197 | Q | 45.7 | Very low | 45.2 | Very low | 194 Ų | 194 | 135.9 Ų | 135.9 | 91% | 0.907 | 83% | 0.826 | S | S | * | * | | | | 136.7 | 97.4 | 125.1 | -168.6 | 169.6 | -80 | 0 | 0 | 117.5 | | |
| 198 | G | 43 | Very low | 44.8 | Very low | 73 Ų | 73 | 135.4 Ų | 135.4 | 75% | 0.753 | 83% | 0.829 | S | S | * | * | | | trans | 81.1 | 172.3 | 153 | 0 | 0 | 0 | 0 | 0 | 118 | | |
| 199 | K | 45.3 | Very low | 45.1 | Very low | 196 Ų | 196 | 134.1 Ų | 134.1 | 85% | 0.852 | 82% | 0.823 | S | S | * | * | | | cis | -163.9 | 149.3 | -7 | -139.2 | 174.2 | -173.4 | 171.1 | 0 | 111.9 | | |
| 200 | K | 42.4 | Very low | 45.2 | Very low | 208 Ų | 208 | 139.6 Ų | 139.6 | 90% | 0.904 | 83% | 0.83 | S | S | * | * | | | trans | 72.6 | 144.8 | 164.7 | -63.2 | -175.3 | 173.9 | -176.2 | 0 | 119.6 | | |
| 201 | G | 47.9 | Very low | 45.2 | Very low | 79 Ų | 79 | 137.8 Ų | 137.8 | 81% | 0.814 | 83% | 0.827 | S | S | * | * | | | trans | 163.2 | 93 | 169.9 | 0 | 0 | 0 | 0 | 0 | 110.4 | | |
| 202 | Q | 41 | Very low | 44.9 | Very low | 209 Ų | 209 | 140.6 Ų | 140.6 | 98% | 0.977 | 83% | 0.833 | S | S | * | * | | | trans | -100.2 | 146.7 | -178.2 | -82.6 | -179 | -25.4 | 0 | 0 | 112.2 | | |
| 203 | G | 45.3 | Very low | 44.9 | Very low | 81 Ų | 81 | 138 Ų | 138 | 84% | 0.835 | 83% | 0.83 | S | S | * | * | | | trans | -172.4 | 138.7 | 167.7 | 0 | 0 | 0 | 0 | 0 | 108.8 | | |
| 204 | A | 42.3 | Very low | 45 | Very low | 105 Ų | 105 | 139.9 Ų | 139.9 | 87% | 0.868 | 83% | 0.825 | S | S | * | * | | | trans | -145.2 | 172.9 | -164.5 | 0 | 0 | 0 | 0 | 0 | 114.4 | | |
| 205 | Q | 46.3 | Very low | 45.4 | Very low | 167 Ų | 167 | 138.8 Ų | 138.8 | 78% | 0.78 | 82% | 0.821 | S | S | * | * | | | trans | 106.6 | 97.7 | 147 | -160.9 | 172.1 | -56.4 | 0 | 0 | 119.8 | | |
| 206 | N | 45.9 | Very low | 45.3 | Very low | 136 Ų | 136 | 139.4 Ų | 139.4 | 73% | 0.727 | 82% | 0.815 | S | S | * | * | | | trans | 69.5 | 162.5 | 144.7 | -57.9 | -11.9 | 0 | 0 | 0 | 117.8 | | |
| 207 | Q | 48.1 | Very low | 45.5 | Very low | 174 Ų | 174 | 142.7 Ų | 142.7 | 81% | 0.813 | 82% | 0.817 | S | S | * | * | | | cis | -156.1 | 138.3 | 16.8 | -155.9 | -179.8 | 107.5 | 0 | 0 | 114.3 | | |
| 208 | A | 46 | Very low | 45.3 | Very low | 91 Ų | 91 | 137.3 Ų | 137.3 | 75% | 0.752 | 81% | 0.814 | S | S | * | * | | | trans | 63.6 | 166.1 | 162.5 | 0 | 0 | 0 | 0 | 0 | 117.6 | | |
| 209 | K | 51.4 | Low | 45.3 | Very low | 180 Ų | 180 | 143.5 Ų | 143.5 | 78% | 0.783 | 82% | 0.82 | S | S | * | * | | | cis | -161.7 | 121.6 | 19.7 | -168.4 | 170.9 | -176.1 | 173.4 | 0 | 113.8 | | |
| 210 | K | 46.3 | Very low | 45.1 | Very low | 205 Ų | 205 | 143.9 Ų | 143.9 | 89% | 0.891 | 82% | 0.822 | S | S | * | * | | | trans | 64 | 153.6 | 167.3 | -62.8 | -178.7 | 175.5 | -168.5 | 0 | 117.7 | | |
| 211 | G | 46 | Very low | 45.2 | Very low | 64 Ų | 64 | 137.4 Ų | 137.4 | 66% | 0.66 | 81% | 0.814 | S | S | * | * | | | cis | 168.4 | 129.5 | -10.9 | 0 | 0 | 0 | 0 | 0 | 114.3 | | |
| 212 | D | 43.6 | Very low | 45 | Very low | 177 Ų | 177 | 143.4 Ų | 143.4 | 95% | 0.947 | 82% | 0.821 | S | S | * | * | | | trans | 52.5 | 127.9 | 164.4 | -70.6 | -77.2 | 0 | 0 | 0 | 122.4 | | |
| 213 | G | 46.2 | Very low | 45.1 | Very low | 74 Ų | 74 | 137 Ų | 137 | 76% | 0.763 | 81% | 0.81 | S | S | * | * | | | trans | 176.4 | 70.4 | 176.1 | 0 | 0 | 0 | 0 | 0 | 113.1 | P215 | G213-P215 WeakPolarHBondContact O-CD 3.44Š|
| 214 | N | 45.3 | Very low | 44.9 | Very low | 144 Ų | 144 | 138.1 Ų | 138.1 | 77% | 0.77 | 81% | 0.812 | S | S | * | * | | | trans | -85.9 | 122.5 | -175.3 | 175 | 16.2 | 0 | 0 | 0 | 113.3 | | |
| 215 | P | 49 | Very low | 45 | Very low | 119 Ų | 119 | 138.3 Ų | 138.3 | 77% | 0.773 | 81% | 0.807 | S | S | * | * | | | trans | -105.4 | 106.6 | 168.3 | 34.9 | -22.5 | 0 | 0 | 0 | 111.6 | G213 | G213-P215 WeakPolarHBondContact O-CD 3.44Š|
| 216 | N | 43.2 | Very low | 44.9 | Very low | 133 Ų | 133 | 137.5 Ų | 137.5 | 71% | 0.711 | 81% | 0.808 | S | S | * | * | | | trans | -142.4 | 160.6 | 167.6 | -152.8 | 3.1 | 0 | 0 | 0 | 114.2 | | |
| 217 | Q | 44.4 | Very low | 45.1 | Very low | 187 Ų | 187 | 138.9 Ų | 138.9 | 87% | 0.874 | 81% | 0.81 | S | S | * | * | | | trans | -79.6 | 155.5 | -158.3 | -54.9 | 160.4 | 23.7 | 0 | 0 | 114.3 | | |
| 218 | G | 41.8 | Very low | 45.3 | Very low | 82 Ų | 82 | 136.1 Ų | 136.1 | 85% | 0.845 | 80% | 0.801 | S | S | * | * | | | trans | -162.6 | 138 | 167.6 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 219 | K | 43.4 | Very low | 45.3 | Very low | 202 Ų | 202 | 142.4 Ų | 142.4 | 88% | 0.878 | 81% | 0.805 | S | S | * | * | | | trans | -141.4 | 152.4 | -162.5 | -144.7 | 176.6 | -170.4 | 175.5 | 0 | 112.7 | | |
| 220 | K | 41.4 | Very low | 45 | Very low | 204 Ų | 204 | 143.6 Ų | 143.6 | 89% | 0.887 | 81% | 0.81 | S | S | * | * | | | trans | 73.5 | 156.8 | 174.7 | -53.6 | 176 | 175.6 | 180 | 0 | 116.4 | | |
| 221 | G | 44.1 | Very low | 44.9 | Very low | 72 Ų | 72 | 139.8 Ų | 139.8 | 74% | 0.742 | 80% | 0.804 | S | S | * | * | | | cis | 123.9 | 126.9 | -17.5 | 0 | 0 | 0 | 0 | 0 | 117.5 | | |
| 222 | E | 43.7 | Very low | 45.2 | Very low | 205 Ų | 205 | 144.4 Ų | 144.4 | 96% | 0.958 | 81% | 0.814 | S | S | * | * | | | trans | -149 | 165.2 | 166.9 | -76.5 | -179.2 | 105.9 | 0 | 0 | 107 | | |
| 223 | G | 43.8 | Very low | 45.3 | Very low | 74 Ų | 74 | 141.9 Ų | 141.9 | 76% | 0.763 | 81% | 0.805 | S | S | * | * | | | cis | 134.6 | 143.5 | 9.2 | 0 | 0 | 0 | 0 | 0 | 109.3 | | |
| 224 | A | 41.1 | Very low | 45.3 | Very low | 105 Ų | 105 | 145.1 Ų | 145.1 | 87% | 0.868 | 81% | 0.81 | S | S | * | * | | | cis | -166 | 156.3 | -10.4 | 0 | 0 | 0 | 0 | 0 | 110.8 | | |
| 225 | S | 43.9 | Very low | 45.6 | Very low | 109 Ų | 109 | 142.2 Ų | 142.2 | 76% | 0.762 | 81% | 0.806 | S | S | * | * | | | trans | -179.2 | 108.7 | 149.7 | -170.4 | 0 | 0 | 0 | 0 | 110.2 | | |
| 226 | N | 45.1 | Very low | 45.7 | Very low | 150 Ų | 150 | 143.5 Ų | 143.5 | 80% | 0.802 | 81% | 0.806 | S | S | * | * | | | | 59.2 | 97.6 | 81.9 | -89 | -20.9 | 0 | 0 | 0 | 116.8 | | |
| 227 | Q | 50.3 | Low | 46.2 | Very low | 166 Ų | 166 | 146 Ų | 146 | 78% | 0.776 | 81% | 0.814 | S | S | * | * | | | | 175.5 | 159.1 | 97.4 | -95.1 | -166 | 2.5 | 0 | 0 | 114.3 | | |
| 228 | N | 51.5 | Low | 46.3 | Very low | 115 Ų | 115 | 140.8 Ų | 140.8 | 62% | 0.615 | 81% | 0.811 | S | S | * | * | | | trans | 61.9 | 115.8 | 165.6 | -59.6 | -27 | 0 | 0 | 0 | 117.8 | | |
| 229 | R | 44.9 | Very low | 46.4 | Very low | 224 Ų | 224 | 142.6 Ų | 142.6 | 85% | 0.845 | 81% | 0.806 | S | S | * | * | | | | 66.6 | 90.3 | 59.6 | -63.6 | 176.5 | 178.2 | 159.7 | -4.7 | 114.2 | | |
| 230 | K | 46.6 | Very low | 46.4 | Very low | 204 Ų | 204 | 141.9 Ų | 141.9 | 89% | 0.887 | 80% | 0.802 | S | S | * | * | | | | -174.1 | 146.1 | 98.1 | -99.6 | -177.1 | 176.3 | -172 | 0 | 111.5 | | |
| 231 | T | 44.3 | Very low | 46.7 | Very low | 125 Ų | 125 | 139 Ų | 139 | 77% | 0.767 | 79% | 0.792 | S | S | * | * | | | trans | -72.5 | 146.7 | 158.8 | 44.4 | 0 | 0 | 0 | 0 | 110 | | |
| 232 | D | 52.3 | Low | 46.5 | Very low | 161 Ų | 161 | 143.3 Ų | 143.3 | 86% | 0.861 | 79% | 0.793 | S | S | * | * | | | trans | -144.7 | 158.5 | 145.7 | -130.1 | -46.4 | 0 | 0 | 0 | 110.4 | | |
| 233 | T | 44.5 | Very low | 46.6 | Very low | 124 Ų | 124 | 137.2 Ų | 137.2 | 76% | 0.761 | 79% | 0.785 | S | S | * | * | | | trans | -132.1 | 118.2 | -157.9 | -57.4 | 0 | 0 | 0 | 0 | 113.1 | | |
| 234 | V | 47.1 | Very low | 46.5 | Very low | 142 Ų | 142 | 140 Ų | 140 | 86% | 0.861 | 79% | 0.787 | S | S | * | * | | | trans | -138.8 | 145 | 170.2 | -174.4 | 0 | 0 | 0 | 0 | 110.3 | | |
| 235 | A | 51.5 | Low | 46.6 | Very low | 84 Ų | 84 | 139.9 Ų | 139.9 | 69% | 0.694 | 78% | 0.78 | S | S | * | * | | | trans | -63.6 | 173.8 | 176.4 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 236 | N | 50.5 | Low | 46.6 | Very low | 145 Ų | 145 | 141.3 Ų | 141.3 | 78% | 0.775 | 78% | 0.779 | S | S | * | * | | | cis | -157.3 | -179.4 | 34.3 | -154.4 | -6.7 | 0 | 0 | 0 | 113.8 | | |
| 237 | Q | 53.3 | Low | 46.6 | Very low | 185 Ų | 185 | 141.2 Ų | 141.2 | 86% | 0.864 | 77% | 0.774 | S | S | * | * | | | trans | -77.9 | 161 | -167 | -58.2 | 171 | 59.6 | 0 | 0 | 114.8 | | |
| 238 | G | 46.2 | Very low | 46.3 | Very low | 79 Ų | 79 | 139.4 Ų | 139.4 | 81% | 0.814 | 77% | 0.774 | S | S | * | * | | | trans | 170.2 | 64 | 174.9 | 0 | 0 | 0 | 0 | 0 | 114 | | |
| 239 | T | 44.5 | Very low | 46.1 | Very low | 120 Ų | 120 | 141.6 Ų | 141.6 | 74% | 0.736 | 78% | 0.778 | S | S | * | * | | | trans | -97.1 | 135.2 | -170.2 | 48.2 | 0 | 0 | 0 | 0 | 115.4 | | |
| 240 | K | 44 | Very low | 46 | Very low | 186 Ų | 186 | 140.3 Ų | 140.3 | 81% | 0.809 | 78% | 0.778 | S | S | * | * | | | trans | 66 | 170.9 | 142.3 | -70 | -178.1 | 178.4 | -175.1 | 0 | 117.9 | | |
| 241 | Q | 47.3 | Very low | 45.9 | Very low | 144 Ų | 144 | 134.7 Ų | 134.7 | 67% | 0.673 | 77% | 0.765 | S | S | * | * | | | cis | -165.8 | 169.2 | -38.5 | -178 | 165.8 | -5.9 | 0 | 0 | 107.6 | | |
| 242 | E | 41 | Very low | 45.7 | Very low | 162 Ų | 162 | 138 Ų | 138 | 76% | 0.757 | 77% | 0.772 | S | S | * | * | | | trans | -39.6 | 148.5 | 178.6 | -56.4 | 144.9 | 112.2 | 0 | 0 | 117.5 | | |
| 243 | G | 44.3 | Very low | 45.3 | Very low | 77 Ų | 77 | 134.4 Ų | 134.4 | 79% | 0.794 | 77% | 0.772 | S | S | * | * | | | trans | -159.6 | 139.5 | 165.1 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 244 | V | 41.8 | Very low | 44.9 | Very low | 134 Ų | 134 | 134 Ų | 134 | 81% | 0.812 | 77% | 0.774 | S | S | * | * | | | trans | -131.4 | 149.4 | -164.3 | -175.8 | 0 | 0 | 0 | 0 | 111.9 | | |
| 245 | S | 44.1 | Very low | 45.2 | Very low | 102 Ų | 102 | 132.5 Ų | 132.5 | 71% | 0.713 | 77% | 0.767 | S | S | * | * | | | trans | 78.1 | 158.3 | 165.7 | 98.3 | 0 | 0 | 0 | 0 | 115.9 | | |
| 246 | N | 43.5 | Very low | 45 | Very low | 138 Ų | 138 | 134.5 Ų | 134.5 | 74% | 0.738 | 77% | 0.767 | S | S | * | * | | | cis | -163.9 | 163.4 | -12 | -132.2 | -23.8 | 0 | 0 | 0 | 112.9 | | |
| 247 | Q | 45.8 | Very low | 44.9 | Very low | 148 Ų | 148 | 135.3 Ų | 135.3 | 69% | 0.692 | 77% | 0.766 | S | S | * | * | | | trans | 68 | 166.2 | 154.7 | -74.5 | -163.4 | 60.3 | 0 | 0 | 121.5 | | |
| 248 | V | 44.2 | Very low | 44.6 | Very low | 128 Ų | 128 | 130.5 Ų | 130.5 | 78% | 0.776 | 77% | 0.765 | S | S | * | * | | | trans | 75.8 | 128.9 | 171.3 | -167.6 | 0 | 0 | 0 | 0 | 115.5 | | |
| 249 | K | 45.7 | Very low | 44.7 | Very low | 161 Ų | 161 | 135.5 Ų | 135.5 | 70% | 0.7 | 77% | 0.765 | S | S | * | * | | | cis | 176.6 | 137.5 | -37.7 | -110.4 | 171.6 | 178.4 | 169.1 | 0 | 106.2 | | |
| 250 | K | 43.9 | Very low | 44.7 | Very low | 198 Ų | 198 | 139.4 Ų | 139.4 | 86% | 0.861 | 77% | 0.772 | S | S | * | * | | | trans | 65.1 | 158 | 163.6 | -67.6 | -172.4 | 174.1 | -165.5 | 0 | 115.9 | | |
| 251 | S | 44.9 | Very low | 44.7 | Very low | 86 Ų | 86 | 135.7 Ų | 135.7 | 60% | 0.601 | 78% | 0.776 | S | S | * | * | | | cis | -162.3 | 147.9 | -16.1 | 39.5 | 0 | 0 | 0 | 0 | 110.9 | | |
| 252 | E | 40 | Very low | 44.6 | Very low | 195 Ų | 195 | 138.5 Ų | 138.5 | 91% | 0.911 | 79% | 0.789 | S | S | * | * | | | trans | 42.8 | 123.4 | 141.7 | -61.9 | 165.7 | 113 | 0 | 0 | 120.8 | | |
| 253 | G | 43.3 | Very low | 44.9 | Very low | 85 Ų | 85 | 134.6 Ų | 134.6 | 88% | 0.876 | 79% | 0.792 | S | S | * | * | | | trans | 170.1 | 91.1 | 166.5 | 0 | 0 | 0 | 0 | 0 | 115.4 | | |
| 254 | S | 35.9 | Very low | 44.6 | Very low | 115 Ų | 115 | 135.5 Ų | 135.5 | 80% | 0.804 | 79% | 0.792 | S | S | * | * | | | trans | -147.9 | 129.8 | 163.9 | 176.9 | 0 | 0 | 0 | 0 | 108.6 | | |
| 255 | P | 53.6 | Low | 45.2 | Very low | 110 Ų | 110 | 134.9 Ų | 134.9 | 71% | 0.714 | 79% | 0.791 | S | S | * | * | | | | -152.1 | 166.1 | 121.5 | 39 | -22.9 | 0 | 0 | 0 | 117.1 | | |
| 256 | N | 47.2 | Very low | 45.3 | Very low | 127 Ų | 127 | 136.9 Ų | 136.9 | 68% | 0.679 | 79% | 0.794 | S | S | * | * | | | trans | 77.6 | 117.6 | 141.1 | -89.1 | -15.2 | 0 | 0 | 0 | 123.9 | | |
| 257 | Q | 48.8 | Very low | 45.7 | Very low | 162 Ų | 162 | 138.3 Ų | 138.3 | 76% | 0.757 | 80% | 0.796 | S | S | * | * | | | | 65.7 | 116.4 | 125 | -65.9 | 177.8 | 43.5 | 0 | 0 | 121.4 | | |
| 258 | G | 46.6 | Very low | 45.8 | Very low | 83 Ų | 83 | 134.6 Ų | 134.6 | 86% | 0.856 | 80% | 0.798 | S | S | * | * | | | trans | -153.7 | 79.2 | 170.6 | 0 | 0 | 0 | 0 | 0 | 112.8 | | |
| 259 | K | 48 | Very low | 45.8 | Very low | 185 Ų | 185 | 137.6 Ų | 137.6 | 80% | 0.804 | 80% | 0.8 | S | S | * | * | | | trans | -42.2 | 140.2 | -173.8 | -66.3 | 164.5 | 179.1 | 169.9 | 0 | 118.3 | | |
| 260 | K | 44.8 | Very low | 46 | Very low | 202 Ų | 202 | 139.2 Ų | 139.2 | 88% | 0.878 | 81% | 0.807 | S | S | * | * | | | trans | 48.4 | 130 | 132.5 | -61.5 | -172.7 | 173.8 | -163.4 | 0 | 121.3 | | |
| 261 | A | 44.1 | Very low | 46.2 | Very low | 108 Ų | 108 | 138 Ų | 138 | 89% | 0.893 | 80% | 0.802 | S | S | * | * | | | | -154.2 | 158.2 | 118.7 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 262 | E | 45 | Very low | 46.4 | Very low | 202 Ų | 202 | 140.2 Ų | 140.2 | 94% | 0.944 | 81% | 0.807 | S | S | * | * | | | trans | -135.1 | 140.9 | -173.6 | -177.5 | -180 | 167.6 | 0 | 0 | 108.8 | | |
| 263 | G | 48.1 | Very low | 46.6 | Very low | 81 Ų | 81 | 134.7 Ų | 134.7 | 84% | 0.835 | 80% | 0.802 | S | S | * | * | | | trans | -178.2 | 100.4 | -176.1 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 264 | A | 37.2 | Very low | 46.4 | Very low | 96 Ų | 96 | 136 Ų | 136 | 79% | 0.793 | 80% | 0.798 | S | S | * | * | | | trans | -122.1 | 147.2 | 155.1 | 0 | 0 | 0 | 0 | 0 | 107.5 | | |
| 265 | P | 53.8 | Low | 47 | Very low | 121 Ų | 121 | 136.4 Ų | 136.4 | 79% | 0.786 | 80% | 0.798 | S | S | * | * | | | | -154.2 | 136.8 | 104.7 | 35.8 | -16.7 | 0 | 0 | 0 | 117.4 | | |
| 266 | N | 46.4 | Very low | 46.5 | Very low | 144 Ų | 144 | 137 Ų | 137 | 77% | 0.77 | 80% | 0.804 | S | S | * | * | | | | 67.8 | 150.9 | 124.5 | -155 | 8.8 | 0 | 0 | 0 | 122.2 | | |
| 267 | Q | 52.2 | Low | 46.6 | Very low | 167 Ų | 167 | 140.4 Ų | 140.4 | 78% | 0.78 | 82% | 0.816 | S | S | * | * | | | trans | 72.6 | 131.9 | 168.3 | -48.9 | -165.1 | 67.2 | 0 | 0 | 118.3 | | |
| 268 | G | 47.7 | Very low | 46.6 | Very low | 71 Ų | 71 | 136.8 Ų | 136.8 | 73% | 0.732 | 82% | 0.815 | S | S | * | * | | | cis | 165.4 | 175.4 | -11.5 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 269 | K | 44.8 | Very low | 46.7 | Very low | 191 Ų | 191 | 142.4 Ų | 142.4 | 83% | 0.83 | 82% | 0.815 | S | S | * | * | | | trans | 73.6 | 95.4 | 163 | -56 | 177.2 | -178.3 | 174.4 | 0 | 120.1 | | |
| 270 | K | 50.2 | Low | 46.5 | Very low | 195 Ų | 195 | 143.7 Ų | 143.7 | 85% | 0.848 | 82% | 0.821 | S | S | * | * | | | | 168.2 | 121.4 | 117.3 | -87.8 | 161.3 | -174.7 | -179.1 | 0 | 108.5 | | |
| 271 | K | 47.5 | Very low | 46.9 | Very low | 171 Ų | 171 | 140.5 Ų | 140.5 | 74% | 0.743 | 82% | 0.818 | S | S | * | * | | | | 65.8 | 127.9 | 73.4 | -74.8 | -171.4 | 144.9 | -84.4 | 0 | 112.7 | | |
| 272 | D | 48.6 | Very low | 47 | Very low | 134 Ų | 134 | 143 Ų | 143 | 72% | 0.717 | 82% | 0.816 | S | S | * | * | | | cis | -156.3 | 157.4 | -6.4 | -84 | -46.2 | 0 | 0 | 0 | 108 | | |
| 273 | G | 45.2 | Very low | 47 | Very low | 78 Ų | 78 | 137.6 Ų | 137.6 | 80% | 0.804 | 81% | 0.807 | S | S | * | * | | | trans | 149.2 | 75.7 | 167.4 | 0 | 0 | 0 | 0 | 0 | 120.3 | | |
| 274 | S | 38.9 | Very low | 46.8 | Very low | 113 Ų | 113 | 138.6 Ų | 138.6 | 79% | 0.79 | 81% | 0.807 | S | S | * | * | | | trans | 12.3 | 125.7 | 157.2 | -159 | 0 | 0 | 0 | 0 | 122.5 | | |
| 275 | P | 47.8 | Very low | 47.4 | Very low | 123 Ų | 123 | 138.4 Ų | 138.4 | 80% | 0.799 | 81% | 0.805 | S | S | * | * | | | trans | -91 | 139.6 | 165.5 | 35.8 | -31.2 | 0 | 0 | 0 | 113 | | |
| 276 | S | 44.2 | Very low | 47.2 | Very low | 122 Ų | 122 | 139.4 Ų | 139.4 | 85% | 0.853 | 80% | 0.804 | S | S | * | * | | | trans | -103.5 | 103 | 179.7 | -179.2 | 0 | 0 | 0 | 0 | 112.9 | | |
| 277 | Q | 47.6 | Very low | 47.2 | Very low | 199 Ų | 199 | 140.7 Ų | 140.7 | 93% | 0.93 | 81% | 0.805 | S | S | * | * | | | trans | -102.4 | 120.2 | 163.5 | -75.5 | -166.5 | 5 | 0 | 0 | 111.2 | | |
| 278 | A | 49.2 | Very low | 46.9 | Very low | 87 Ų | 87 | 136.2 Ų | 136.2 | 72% | 0.719 | 80% | 0.804 | S | S | * | * | | | trans | -155.2 | 147.5 | 166.8 | 0 | 0 | 0 | 0 | 0 | 108 | | |
| 279 | K | 49.2 | Very low | 46.8 | Very low | 201 Ų | 201 | 142 Ų | 142 | 87% | 0.874 | 81% | 0.809 | S | S | * | * | | | cis | -136.8 | 143.5 | 14.3 | -63.3 | 169.5 | 178.1 | 178 | 0 | 111.4 | | |
| 280 | K | 44.1 | Very low | 46.6 | Very low | 212 Ų | 212 | 143.1 Ų | 143.1 | 92% | 0.922 | 81% | 0.814 | S | S | * | * | | | trans | -140.7 | 108.4 | 149.8 | -88.7 | -167.9 | 171.1 | -174.8 | 0 | 108.8 | | |
| 281 | V | 52.6 | Low | 46.6 | Very low | 134 Ų | 134 | 139.2 Ų | 139.2 | 81% | 0.812 | 81% | 0.811 | S | S | * | * | | | trans | -148.8 | 112.3 | 164.9 | -170.3 | 0 | 0 | 0 | 0 | 102.7 | | |
| 282 | D | 45.6 | Very low | 46.1 | Very low | 160 Ų | 160 | 140 Ų | 140 | 86% | 0.856 | 82% | 0.818 | S | S | * | * | | | | 83.2 | 161.6 | 55.4 | -141 | -79.8 | 0 | 0 | 0 | 113.1 | | |
| 283 | A | 45.1 | Very low | 45.9 | Very low | 90 Ų | 90 | 143 Ų | 143 | 74% | 0.744 | 83% | 0.829 | S | S | * | * | | | | -90.3 | 145.2 | -129.6 | 0 | 0 | 0 | 0 | 0 | 118.3 | | |
| 284 | A | 43.8 | Very low | 46.1 | Very low | 102 Ų | 102 | 143.5 Ų | 143.5 | 84% | 0.843 | 83% | 0.826 | S | S | * | * | | | trans | 175.9 | 160.8 | 142.2 | 0 | 0 | 0 | 0 | 0 | 110.3 | | |
| 285 | A | 50.8 | Low | 46.5 | Very low | 91 Ų | 91 | 144.2 Ų | 144.2 | 75% | 0.752 | 83% | 0.828 | S | S | * | * | | | cis | -170.9 | 156.5 | -36.7 | 0 | 0 | 0 | 0 | 0 | 108.7 | | |
| 286 | N | 49.2 | Very low | 46.2 | Very low | 143 Ų | 143 | 143.4 Ų | 143.4 | 77% | 0.765 | 83% | 0.832 | S | S | * | * | | | trans | 69.6 | 112 | 158.2 | -117.3 | -24.7 | 0 | 0 | 0 | 123.4 | | |
| 287 | Q | 47.3 | Very low | 46.3 | Very low | 171 Ų | 171 | 147.2 Ų | 147.2 | 80% | 0.799 | 84% | 0.836 | S | S | * | * | | | trans | -0.9 | 148.4 | 143.7 | -46.7 | -178.7 | 34.9 | 0 | 0 | 122.8 | | |
| 288 | G | 45 | Very low | 46.2 | Very low | 73 Ų | 73 | 141.1 Ų | 141.1 | 75% | 0.753 | 83% | 0.827 | S | S | * | * | | | trans | 151.1 | 77 | 159.8 | 0 | 0 | 0 | 0 | 0 | 114.4 | | |
| 289 | K | 46.5 | Very low | 46.2 | Very low | 192 Ų | 192 | 146.5 Ų | 146.5 | 84% | 0.835 | 84% | 0.837 | S | S | * | * | | | | 58 | 102.9 | 90.9 | -71.9 | -173.3 | 177.7 | 175.5 | 0 | 117.5 | | |
| 290 | K | 40.4 | Very low | 46.2 | Very low | 215 Ų | 215 | 146.6 Ų | 146.6 | 94% | 0.935 | 84% | 0.838 | S | S | * | * | | | trans | 36 | 111.3 | 148 | -78.7 | -168.1 | 169.7 | -167.3 | 0 | 121.5 | | |
| 291 | S | 49.2 | Very low | 46.4 | Very low | 113 Ų | 113 | 140.7 Ų | 140.7 | 79% | 0.79 | 83% | 0.828 | S | S | * | * | | | | -176.7 | 109 | 127 | 52.3 | 0 | 0 | 0 | 0 | 107.7 | | |
| 292 | E | 37 | Very low | 46 | Very low | 188 Ų | 188 | 139.6 Ų | 139.6 | 88% | 0.879 | 83% | 0.826 | S | S | * | * | | | | 59.9 | 94 | 81 | -167.3 | 172.5 | 152.7 | 0 | 0 | 114 | | |
| 293 | M | 45.5 | Very low | 46.3 | Very low | 195 Ų | 195 | 141 Ų | 141 | 96% | 0.961 | 83% | 0.83 | S | S | * | * | | | trans | -174.3 | 149.9 | 138.2 | -100 | 170.3 | 90 | 0 | 0 | 110 | | |
| 294 | A | 49 | Very low | 46.4 | Very low | 90 Ų | 90 | 143.2 Ų | 143.2 | 74% | 0.744 | 83% | 0.834 | S | S | * | * | | | trans | -136 | 171.3 | 178.9 | 0 | 0 | 0 | 0 | 0 | 108.1 | | |
| 295 | P | 47.3 | Very low | 46.7 | Very low | 128 Ų | 128 | 147.3 Ų | 147.3 | 83% | 0.831 | 84% | 0.836 | S | S | * | * | | | cis | -126.1 | -177.6 | 8.7 | 41.8 | -26.2 | 0 | 0 | 0 | 114.7 | | |
| 296 | A | 41.9 | Very low | 46.8 | Very low | 105 Ų | 105 | 147.6 Ų | 147.6 | 87% | 0.868 | 83% | 0.832 | S | S | * | * | | | trans | -91.3 | 138.7 | 179.9 | 0 | 0 | 0 | 0 | 0 | 113.5 | | |
| 297 | Q | 45.2 | Very low | 46.7 | Very low | 202 Ų | 202 | 149.5 Ų | 149.5 | 94% | 0.944 | 84% | 0.837 | S | S | * | * | | | trans | -138.3 | 134.3 | 168.5 | -169.1 | -179.2 | 14.7 | 0 | 0 | 108.8 | | |
| 298 | G | 46.1 | Very low | 46.4 | Very low | 72 Ų | 72 | 151.1 Ų | 151.1 | 74% | 0.742 | 84% | 0.844 | S | S | * | * | | | trans | 152.3 | 70.1 | -176.7 | 0 | 0 | 0 | 0 | 0 | 113.6 | | |
| 299 | Q | 50.2 | Low | 46.8 | Very low | 200 Ų | 200 | 152 Ų | 152 | 94% | 0.935 | 85% | 0.845 | S | S | * | * | | | trans | -74.6 | 156.1 | 175.2 | -69.5 | -176.6 | -7.3 | 0 | 0 | 111.8 | | |
| 300 | K | 48.1 | Very low | 46.9 | Very low | 203 Ų | 203 | 149 Ų | 149 | 88% | 0.883 | 84% | 0.844 | S | S | * | * | | | trans | -86.4 | 159.1 | -175.9 | -68.7 | -172.5 | 176.2 | -175.6 | 0 | 113.2 | S302 | K300-S302 PolarHBondContact O-N 3.2Š|
| 301 | A | 49 | Very low | 47.6 | Very low | 88 Ų | 88 | 147.9 Ų | 147.9 | 73% | 0.727 | 84% | 0.839 | S | S | * | * | | | trans | -35.8 | 128.3 | 163.2 | 0 | 0 | 0 | 0 | 0 | 112.3 | | |
| 302 | S | 43.6 | Very low | 47.6 | Very low | 110 Ų | 110 | 152.1 Ų | 152.1 | 77% | 0.769 | 85% | 0.847 | S | S | * | * | | | | 70.2 | 84.4 | 55 | 85.6 | 0 | 0 | 0 | 0 | 114.1 | K300 | K300-S302 PolarHBondContact O-N 3.2Š|
| 303 | M | 51.2 | Low | 48.4 | Very low | 191 Ų | 191 | 150.3 Ų | 150.3 | 94% | 0.941 | 84% | 0.843 | S | S | * | * | | | trans | -145.2 | 133 | 141.7 | -157.8 | 163.8 | -177.9 | 0 | 0 | 109.1 | | |
| 304 | V | 49.2 | Very low | 48.8 | Very low | 136 Ų | 136 | 145.3 Ų | 145.3 | 82% | 0.824 | 83% | 0.833 | S | S | * | * | | | trans | -108.2 | 158.1 | -173 | 172 | 0 | 0 | 0 | 0 | 109.2 | | |
| 305 | Q | 49.9 | Very low | 49 | Very low | 188 Ų | 188 | 147.1 Ų | 147.1 | 88% | 0.879 | 84% | 0.837 | S | S | * | * | | | trans | 112.7 | 136.3 | 149.6 | -163.9 | 177.1 | 85.9 | 0 | 0 | 115.3 | | |
| 306 | S | 51.9 | Low | 49.5 | Very low | 96 Ų | 96 | 145.9 Ų | 145.9 | 67% | 0.671 | 84% | 0.838 | S | S | * | * | | | cis | -172.7 | 167.1 | -33.3 | -167.5 | 0 | 0 | 0 | 0 | 107.5 | | |
| 307 | Q | 46.4 | Very low | 50.2 | Low | 184 Ų | 184 | 150.8 Ų | 150.8 | 86% | 0.86 | 84% | 0.84 | S | S | * | * | | | trans | 66.8 | 102 | 163.3 | -54.2 | -174.3 | 106.8 | 0 | 0 | 118.4 | | |
| 308 | E | 41.4 | Very low | 50.3 | Low | 204 Ų | 204 | 151.5 Ų | 151.5 | 95% | 0.953 | 84% | 0.839 | S | S | * | * | | | | -138.6 | 141.5 | 120.7 | -144.5 | 177.8 | 126.2 | 0 | 0 | 108.5 | | |
| 309 | A | 54.9 | Low | 50.5 | Low | 93 Ų | 93 | 158.2 Ų | 158.2 | 77% | 0.769 | 85% | 0.848 | S | S | * | * | | | trans | -142.6 | 139 | -174.5 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 310 | P | 47.5 | Very low | 50.6 | Low | 127 Ų | 127 | 154.4 Ų | 154.4 | 83% | 0.825 | 84% | 0.843 | S | S | * | * | | | trans | -97 | 136.8 | -158.6 | 35.6 | -34.9 | 0 | 0 | 0 | 114.2 | | |
| 311 | K | 55.7 | Low | 50.8 | Low | 192 Ų | 192 | 148.4 Ų | 148.4 | 84% | 0.835 | 84% | 0.84 | S | S | * | * | | | trans | -145.6 | 118.7 | 160.8 | -66.9 | -165.8 | 178.3 | -172.4 | 0 | 112 | | |
| 312 | Q | 48.8 | Very low | 51 | Low | 203 Ų | 203 | 150 Ų | 150 | 95% | 0.949 | 85% | 0.845 | S | S | * | * | | | trans | -128.7 | 102 | 158.4 | -91.9 | -164.1 | -19.4 | 0 | 0 | 108.3 | | |
| 313 | D | 53 | Low | 51.7 | Low | 149 Ų | 149 | 156.1 Ų | 156.1 | 80% | 0.797 | 85% | 0.851 | S | S | * | * | | | trans | -103.6 | 137.1 | 171.5 | -80 | -70.4 | 0 | 0 | 0 | 110.4 | | |
| 314 | A | 54.8 | Low | 51.8 | Low | 91 Ų | 91 | 156.9 Ų | 156.9 | 75% | 0.752 | 85% | 0.849 | S | S | * | * | | | trans | -74.3 | 171.1 | 164.4 | 0 | 0 | 0 | 0 | 0 | 109.3 | | |
| 315 | P | 54.2 | Low | 52.1 | Low | 127 Ų | 127 | 160.2 Ų | 160.2 | 83% | 0.825 | 85% | 0.853 | S | S | * | * | | | cis | -148.3 | 179.2 | 25.7 | 43.4 | -23.6 | 0 | 0 | 0 | 117.4 | | |
| 316 | A | 56.9 | Low | 52.6 | Low | 102 Ų | 102 | 154.1 Ų | 154.1 | 84% | 0.843 | 84% | 0.84 | S | S | * | * | | | trans | -162.8 | 138.8 | 144 | 0 | 0 | 0 | 0 | 0 | 112.2 | | |
| 317 | K | 55.9 | Low | 53.3 | Low | 209 Ų | 209 | 158 Ų | 158 | 91% | 0.909 | 85% | 0.848 | S | S | * | * | | | trans | -83.6 | 137.5 | -175.9 | -67.1 | 168 | -180 | 169.5 | 0 | 112.1 | K319 | K317-K319 PolarHBondContact O-N 3.2Š|
| 318 | K | 48.1 | Very low | 53.9 | Low | 216 Ų | 216 | 155.4 Ų | 155.4 | 94% | 0.939 | 85% | 0.847 | S | S | * | * | | | trans | -65.9 | 114.9 | 165.4 | -68.9 | -179.2 | 179.7 | 178.6 | 0 | 110.6 | | |
| 319 | K | 49.6 | Very low | 55 | Low | 213 Ų | 213 | 151.5 Ų | 151.5 | 93% | 0.926 | 84% | 0.837 | S | S | * | * | | | trans | -159.6 | 96.7 | 156.3 | -119.4 | -175.2 | -178.3 | -174.4 | 0 | 110.9 | K317 | K317-K319 PolarHBondContact O-N 3.2Š|
| 320 | S | 53 | Low | 55 | Low | 120 Ų | 120 | 156.7 Ų | 156.7 | 84% | 0.839 | 87% | 0.865 | S | S | * | * | | | trans | -134.4 | 101.6 | 163.3 | -176.4 | 0 | 0 | 0 | 0 | 108.3 | | |
| 321 | G | 51.5 | Low | 55.4 | Low | 78 Ų | 78 | 158.2 Ų | 158.2 | 80% | 0.804 | 87% | 0.867 | S | S | * | * | | | trans | -104.2 | 79 | 178.8 | 0 | 0 | 0 | 0 | 0 | 110.1 | R323 | G321-R323 PolarHBondContact O-N 3.23Š|
| 322 | S | 54 | Low | 55.4 | Low | 120 Ų | 120 | 156.4 Ų | 156.4 | 84% | 0.839 | 87% | 0.869 | S | S | * | * | | | trans | -74.3 | 96 | 176.8 | -170.4 | 0 | 0 | 0 | 0 | 110.5 | | |
| 323 | R | 58.8 | Low | 55.7 | Low | 239 Ų | 239 | 153.8 Ų | 153.8 | 90% | 0.902 | 87% | 0.865 | S | S | * | * | | | trans | -107.6 | 98.3 | 167.1 | -81.8 | -167.2 | 175.2 | -166.1 | -0.2 | 110.3 | G321 K325 | G321-R323 PolarHBondContact O-N 3.23Å; R323-K325 PolarHBondContact O-N 3.06Å |
| 324 | K | 51.8 | Low | 55.9 | Low | 207 Ų | 207 | 154.1 Ų | 154.1 | 90% | 0.9 | 87% | 0.869 | S | S | * | * | | | trans | 31.2 | 88.8 | 137.7 | -167.9 | 179.6 | -176 | -179.9 | 0 | 115.4 | | |
| 325 | K | 56.7 | Low | 55.9 | Low | 207 Ų | 207 | 158.1 Ų | 158.1 | 90% | 0.9 | 88% | 0.876 | S | S | * | * | | | trans | -108.1 | 121.6 | 155.9 | -164 | -179.5 | -177.2 | -173.7 | 0 | 108.1 | R323 | R323-K325 PolarHBondContact O-N 3.06Š|
| 326 | G | 59.7 | Low | 56.1 | Low | 59 Ų | 59 | 160.1 Ų | 160.1 | 61% | 0.608 | 88% | 0.879 | S | S | * | * | | | trans | -80.7 | 171.9 | 174.1 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 327 | E | 67 | Low | 56 | Low | 178 Ų | 178 | 164.3 Ų | 164.3 | 83% | 0.832 | 88% | 0.882 | S | S | * | * | | | trans | -30.4 | 146.2 | -177.7 | -68.4 | 159.5 | 96 | 0 | 0 | 119.1 | | |
| 328 | P | 58.4 | Low | 56 | Low | 130 Ų | 130 | 160.8 Ų | 160.8 | 84% | 0.844 | 88% | 0.88 | S | S | * | * | | | trans | -112.3 | 114.1 | 152.7 | 34.4 | -21 | 0 | 0 | 0 | 111.1 | | |
| 329 | V | 65.6 | Low | 56.7 | Low | 121 Ų | 121 | 156.3 Ų | 156.3 | 73% | 0.733 | 88% | 0.875 | S | S | * | * | | | trans | -140.2 | 126.8 | 166.6 | -175.9 | 0 | 0 | 0 | 0 | 108.5 | | |
| 330 | C | 54.1 | Low | 57.3 | Low | 203 Ų | 203 | 151.1 Ų | 151.1 | 100% | 1.372 | 87% | 0.87 | S | S | * | * | | | trans | 30.4 | 0 | 169.8 | -63.8 | 0 | 0 | 0 | 0 | 117.7 | | |