| 1 | M | 45.6 | Very low | 46.5 | Very low | 248 Ų | 248 | 148.5 Ų | 148.5 | 100% | 1.222 | 76% | 0.764 | S | S | * | * | | | | 0 | 105.8 | 0 | -64.3 | 177.6 | -173.7 | 0 | 0 | 108.4 | | |
| 2 | T | 47.9 | Very low | 46 | Very low | 144 Ų | 144 | 140.4 Ų | 140.4 | 88% | 0.883 | 73% | 0.726 | S | S | * | * | P | Polyproline II helix | trans | -87.2 | 116.2 | 179.6 | -6.4 | 0 | 0 | 0 | 0 | 108.7 | L4 | T2-L4 PolarHBondContact O-N 3.4Š|
| 3 | R | 47.3 | Very low | 45.5 | Very low | 247 Ų | 247 | 135.1 Ų | 135.1 | 93% | 0.932 | 70% | 0.704 | S | S | * | * | P | Polyproline II helix | trans | -63.4 | 128 | 176.1 | -92.2 | -176.4 | 170.5 | -147.1 | -1.2 | 109.6 | | |
| 4 | L | 54.6 | Low | 45 | Very low | 160 Ų | 160 | 128.6 Ų | 128.6 | 84% | 0.838 | 67% | 0.67 | S | S | * | * | P | Polyproline II helix | trans | -63.8 | 143.1 | 167.9 | -92.5 | 113.3 | 0 | 0 | 0 | 110.5 | T2 | T2-L4 PolarHBondContact O-N 3.4Š|
| 5 | P | 47.6 | Very low | 44.6 | Very low | 102 Ų | 102 | 125.9 Ų | 125.9 | 66% | 0.662 | 66% | 0.661 | S | S | * | * | P | Polyproline II helix | trans | -64.7 | 152.1 | 172 | 27.8 | -33.4 | 0 | 0 | 0 | 111.1 | I7 | P5-I7 PolarHBondContact O-N 3.01Š|
| 6 | P | 55.5 | Low | 44.4 | Very low | 124 Ų | 124 | 123 Ų | 123 | 81% | 0.805 | 65% | 0.651 | S | S | * | * | P | Polyproline II helix | trans | -63.7 | 132 | 178.3 | 25.3 | -32.2 | 0 | 0 | 0 | 111.1 | | |
| 7 | I | 48.3 | Very low | 43.7 | Very low | 120 Ų | 120 | 128.4 Ų | 128.4 | 62% | 0.615 | 66% | 0.66 | S | S | * | * | P | Polyproline II helix | trans | -69 | 130.8 | 177.5 | -58.8 | 173.2 | 0 | 0 | 0 | 108.8 | P5 R9 | P5-I7 PolarHBondContact O-N 3.01Å; I7-R9 PolarHBondContact O-N 3.2Å |
| 8 | P | 45 | Very low | 43.3 | Very low | 112 Ų | 112 | 129.1 Ų | 129.1 | 73% | 0.727 | 67% | 0.674 | S | S | * | * | P | Polyproline II helix | trans | -60.7 | 129.5 | 176.3 | 22.9 | -31.2 | 0 | 0 | 0 | 110.9 | | |
| 9 | R | 39 | Very low | 42.8 | Very low | 203 Ų | 203 | 126.9 Ų | 126.9 | 77% | 0.766 | 68% | 0.677 | S | S | * | * | P | Polyproline II helix | trans | -95.4 | 131.2 | 175.9 | -68 | -177.1 | 168.9 | 174.4 | -4.1 | 109.5 | I7 A65 | I7-R9 PolarHBondContact O-N 3.2Å; R9-A65 HydrophobicContact CG-CB 4.35Å |
| 10 | M | 40.3 | Very low | 42.7 | Very low | 95 Ų | 95 | 124.6 Ų | 124.6 | 47% | 0.468 | 67% | 0.667 | S | S | . | * | P | Polyproline II helix | trans | -98.6 | 129.8 | 170.8 | -171.6 | 171.1 | 174.6 | 0 | 0 | 108.8 | | |
| 11 | T | 40.4 | Very low | 42.5 | Very low | 79 Ų | 79 | 123.7 Ų | 123.7 | 49% | 0.485 | 67% | 0.668 | S | S | . | * | P | Polyproline II helix | trans | -93.7 | 125.4 | 173 | -65 | 0 | 0 | 0 | 0 | 109.1 | T61 T63 | T11-T61 HydrophobicContact CG2-CG2 3.7Å; T11-T63 WeakPolarHBondContact CG2-OG1 3.13Å; T11-T63 WeakPolarHBondContact OG1-CG2 3.15Å; T11-T63 PolarHBondContact OG1-OG1 2.93Å |
| 12 | V | 40.8 | Very low | 42.3 | Very low | 51 Ų | 51 | 117.1 Ų | 117.1 | 31% | 0.309 | 64% | 0.642 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -113.1 | 128.9 | 175 | -177.3 | 0 | 0 | 0 | 0 | 107.9 | L14 T62 | V12-L14 HydrophobicContact CG1-CD2 4.09Å; V12-L14 HydrophobicContact CG1-CG 4.27Å; V12-T62 CarbonylContact O-C 3.37Å; V12-T62 PolarHBondContact O-N 3.07Å; V12-T62 VanDerWaalsContact O-N 3.13Å |
| 13 | T | 39.1 | Very low | 42.1 | Very low | 71 Ų | 71 | 112.7 Ų | 112.7 | 44% | 0.436 | 62% | 0.616 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -93.2 | 124.3 | 173.3 | -60.4 | 0 | 0 | 0 | 0 | 108.4 | T59 T60 T61 | T13-T59 HydrophobicContact CG2-CG2 3.75Å; T13-T60 VanDerWaalsContact CG2-O 3.27Å; T13-T60 WeakPolarHBondContact CG2-O 3.27Å; T13-T61 WeakPolarHBondContact CG2-OG1 3.46Å; T13-T61 VanDerWaalsContact OG1-CG2 3.31Å; T13-T61 WeakPolarHBondContact OG1-CG2 3.37Å; T13-T61 PolarHBondContact OG1-OG1 3.12Å; T13-T61 VanDerWaalsContact OG1-OG1 3.13Å |
| 14 | L | 38.7 | Very low | 41.6 | Very low | 44 Ų | 44 | 105.7 Ų | 105.7 | 23% | 0.23 | 60% | 0.598 | C | S | . | * | | | trans | -116.4 | 113.3 | -177.8 | -69.4 | 174.9 | 0 | 0 | 0 | 109.7 | V12 T60 I64 | V12-L14 HydrophobicContact CG1-CD2 4.09Å; V12-L14 HydrophobicContact CG1-CG 4.27Å; L14-T60 CarbonylContact C-O 3.08Å; L14-T60 PolarHBondContact N-O 3.13Å; L14-I64 HydrophobicContact CD1-CD1 4.12Å |
| 15 | T | 39.8 | Very low | 40.6 | Very low | 88 Ų | 88 | 106.1 Ų | 106.1 | 54% | 0.54 | 60% | 0.595 | S | S | . | * | | | trans | -94.4 | 111.2 | 175.5 | -48.8 | 0 | 0 | 0 | 0 | 109.2 | Y58 | T15-Y58 WeakPolarHBondContact CG2-O 3.44Š|
| 16 | T | 40 | Very low | 40.1 | Very low | 80 Ų | 80 | 104.8 Ų | 104.8 | 49% | 0.491 | 60% | 0.601 | S | S | . | * | | | trans | -106 | 134.2 | 179.2 | 51.8 | 0 | 0 | 0 | 0 | 111.6 | | |
| 17 | R | 33.3 | Very low | 39.1 | Very low | 215 Ų | 215 | 101.1 Ų | 101.1 | 81% | 0.811 | 58% | 0.578 | S | S | * | * | | | trans | -74.9 | 146.4 | 165.5 | -95.1 | -178.6 | 167.6 | -173.4 | -3.1 | 109.9 | A19 | R17-A19 PolarHBondContact O-N 2.92Š|
| 18 | P | 36.1 | Very low | 38.7 | Very low | 140 Ų | 140 | 100.1 Ų | 100.1 | 91% | 0.909 | 58% | 0.582 | S | S | * | * | S | Bend | trans | -74.3 | 32.4 | -171.5 | 31.6 | -36.5 | 0 | 0 | 0 | 115.1 | | |
| 19 | A | 34.4 | Very low | 38.3 | Very low | 89 Ų | 89 | 97.2 Ų | 97.2 | 74% | 0.736 | 56% | 0.559 | S | S | * | * | | | trans | -109.2 | 14.4 | -174.4 | 0 | 0 | 0 | 0 | 0 | 114.5 | R17 | R17-A19 PolarHBondContact O-N 2.92Š|
| 20 | V | 40 | Very low | 38.2 | Very low | 79 Ų | 79 | 93.6 Ų | 93.6 | 48% | 0.479 | 55% | 0.554 | S | S | . | * | | | trans | -105 | 121 | -176.7 | -170.2 | 0 | 0 | 0 | 0 | 110.4 | I29 | V20-I29 HydrophobicContact CG1-CG2 3.79Š|
| 21 | P | 39.5 | Very low | 38.3 | Very low | 106 Ų | 106 | 92.9 Ų | 92.9 | 69% | 0.688 | 55% | 0.55 | S | S | * | . | | | trans | -66.1 | 148.8 | 177 | 28.7 | -32.3 | 0 | 0 | 0 | 110.3 | C23 | P21-C23 PolarHBondContact O-N 2.84Š|
| 22 | T | 40.6 | Very low | 38.2 | Very low | 111 Ų | 111 | 97.3 Ų | 97.3 | 68% | 0.681 | 56% | 0.559 | S | S | * | * | | | trans | -25.5 | 120.5 | 173.8 | 47.7 | 0 | 0 | 0 | 0 | 114.5 | N24 | T22-N24 PolarHBondContact O-N 2.93Å; T22-N24 VanDerWaalsContact O-N 3.08Å |
| 23 | C | 43 | Very low | 38.3 | Very low | 50 Ų | 50 | 100 Ų | 100 | 34% | 0.338 | 57% | 0.57 | S | S | . | * | | | trans | -65.2 | 107.1 | 166.1 | -164.7 | 0 | 0 | 0 | 0 | 108.4 | P21 I29 C73 | P21-C23 PolarHBondContact O-N 2.84Å; C23-I29 HydrophobicContact CB-CD1 3.44Å; C23-I29 VanDerWaalsContact CB-CD1 3.44Å; C23-I29 HydrophobicContact CB-CG1 4.41Å; C23-I29 VanDerWaalsContact SG-CD1 3.53Å; C23-C73 WeakPolarHBondContact CB-SG 3.49Å; C23-C73 WeakPolarHBondContact SG-CB 3.24Å; C23-C73 CovalentContact SG-SG 2.04Å; C23-C73 PolarHBondContact SG-SG 2.83Å |
| 24 | N | 37.8 | Very low | 38.2 | Very low | 101 Ų | 101 | 106.5 Ų | 106.5 | 54% | 0.54 | 59% | 0.588 | S | S | . | * | | | trans | -85.4 | 147.3 | 167.7 | -68.1 | -24.4 | 0 | 0 | 0 | 108.9 | T22 G26 S27 | T22-N24 PolarHBondContact O-N 2.93Å; T22-N24 VanDerWaalsContact O-N 3.08Å; N24-G26 PolarHBondContact O-N 2.81Å; N24-G26 VanDerWaalsContact O-N 3.16Å; N24-S27 WeakPolarHBondContact CB-OG 3.5Å; N24-S27 WeakPolarHBondContact O-CB 3.37Å; N24-S27 PolarHBondContact O-N 2.94Å; N24-S27 PolarHBondContact O-OG 2.75Å |
| 25 | E | 34.3 | Very low | 38.1 | Very low | 168 Ų | 168 | 110.7 Ų | 110.7 | 79% | 0.785 | 61% | 0.61 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -48.1 | 122.4 | 173.6 | -110.6 | 178.3 | 153 | 0 | 0 | 110.7 | G72 | E25-G72 WeakPolarHBondContact CA-O 3.13Š|
| 26 | G | 36.9 | Very low | 38 | Very low | 75 Ų | 75 | 110.2 Ų | 110.2 | 77% | 0.773 | 61% | 0.608 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 87.3 | 4.8 | -177.9 | 0 | 0 | 0 | 0 | 0 | 115.4 | N24 G72 | N24-G26 PolarHBondContact O-N 2.81Å; N24-G26 VanDerWaalsContact O-N 3.16Å; G26-G72 PolarHBondContact N-O 2.85Å |
| 27 | S | 34.5 | Very low | 37.8 | Very low | 46 Ų | 46 | 113.8 Ų | 113.8 | 32% | 0.322 | 62% | 0.623 | S | S | . | * | | | trans | -85 | 120 | 174.2 | -56.5 | 0 | 0 | 0 | 0 | 111.1 | N24 I29 | N24-S27 WeakPolarHBondContact CB-OG 3.5Å; N24-S27 WeakPolarHBondContact O-CB 3.37Å; N24-S27 PolarHBondContact O-N 2.94Å; N24-S27 PolarHBondContact O-OG 2.75Å; S27-I29 PolarHBondContact O-N 2.75Å |
| 28 | S | 38.2 | Very low | 38.2 | Very low | 100 Ų | 100 | 112.8 Ų | 112.8 | 70% | 0.699 | 62% | 0.62 | S | S | * | * | | | trans | -74.5 | 104 | 165.1 | -54.2 | 0 | 0 | 0 | 0 | 108.1 | L30 | S28-L30 PolarHBondContact O-N 2.68Š|
| 29 | I | 36.6 | Very low | 38.3 | Very low | 50 Ų | 50 | 114.2 Ų | 114.2 | 26% | 0.256 | 62% | 0.615 | S | S | . | * | | | trans | -83 | 113.3 | 172.5 | -52.3 | -178 | 0 | 0 | 0 | 108 | V20 C23 S27 H31 | V20-I29 HydrophobicContact CG1-CG2 3.79Å; C23-I29 HydrophobicContact CB-CD1 3.44Å; C23-I29 VanDerWaalsContact CB-CD1 3.44Å; C23-I29 HydrophobicContact CB-CG1 4.41Å; C23-I29 VanDerWaalsContact SG-CD1 3.53Å; S27-I29 PolarHBondContact O-N 2.75Å; I29-H31 WeakPolarHBondContact CG2-CD2 3.31Å; I29-H31 PolarHBondContact O-N 2.76Å |
| 30 | L | 37.7 | Very low | 38.7 | Very low | 127 Ų | 127 | 115.8 Ų | 115.8 | 67% | 0.665 | 62% | 0.617 | S | S | * | * | | | trans | -71.3 | 93.5 | 168.3 | -157.6 | 81.2 | 0 | 0 | 0 | 108.4 | S28 Y32 | S28-L30 PolarHBondContact O-N 2.68Å; L30-Y32 HydrophobicContact CD2-CE1 4.24Å; L30-Y32 HydrophobicContact CD2-CE2 3.66Å; L30-Y32 VanDerWaalsContact CD2-CZ 3.47Å; L30-Y32 VanDerWaalsContact CD2-OH 3.26Å; L30-Y32 WeakPolarHBondContact CD2-OH 3.34Å; L30-Y32 HydrophobicContact CG-CE2 4.4Å; L30-Y32 PolarHBondContact O-N 3.43Å |
| 31 | H | 42.7 | Very low | 38.9 | Very low | 80 Ų | 80 | 118.9 Ų | 118.9 | 37% | 0.37 | 63% | 0.631 | S | S | . | * | | | trans | -78.4 | 104.9 | 174 | -97.1 | -146.9 | 0 | 0 | 0 | 110 | I29 I33 | I29-H31 WeakPolarHBondContact CG2-CD2 3.31Å; I29-H31 PolarHBondContact O-N 2.76Å; H31-I33 HydrophobicContact CB-CG1 4.41Å; H31-I33 PolarHBondContact O-N 3.42Å; H31-I33 VanDerWaalsContact O-N 3.1Å |
| 32 | Y | 38.4 | Very low | 39 | Very low | 172 Ų | 172 | 122.5 Ų | 122.5 | 68% | 0.675 | 64% | 0.639 | S | S | * | * | | | trans | -73.3 | 96.9 | 161.4 | -66.7 | -78.7 | 0 | 0 | 0 | 108.9 | L30 Y34 | L30-Y32 HydrophobicContact CD2-CE1 4.24Å; L30-Y32 HydrophobicContact CD2-CE2 3.66Å; L30-Y32 VanDerWaalsContact CD2-CZ 3.47Å; L30-Y32 VanDerWaalsContact CD2-OH 3.26Å; L30-Y32 WeakPolarHBondContact CD2-OH 3.34Å; L30-Y32 HydrophobicContact CG-CE2 4.4Å; L30-Y32 PolarHBondContact O-N 3.43Å; Y32-Y34 PolarHBondContact O-N 2.8Å |
| 33 | I | 43.3 | Very low | 39.3 | Very low | 108 Ų | 108 | 126 Ų | 126 | 55% | 0.554 | 65% | 0.648 | S | S | * | * | | | trans | -79.8 | 97.1 | 171.2 | -55 | 176.3 | 0 | 0 | 0 | 107.4 | H31 I35 | H31-I33 HydrophobicContact CB-CG1 4.41Å; H31-I33 PolarHBondContact O-N 3.42Å; H31-I33 VanDerWaalsContact O-N 3.1Å; I33-I35 HydrophobicContact CG2-CG1 4.01Å; I33-I35 PolarHBondContact O-N 2.83Å |
| 34 | Y | 36 | Very low | 39.4 | Very low | 207 Ų | 207 | 132.8 Ų | 132.8 | 81% | 0.812 | 67% | 0.671 | S | S | * | * | | | trans | -73.1 | 106.8 | 166.2 | -75.1 | -88 | 0 | 0 | 0 | 108.6 | Y32 P36 | Y32-Y34 PolarHBondContact O-N 2.8Å; Y34-P36 VanDerWaalsContact O-CD 3.24Å; Y34-P36 WeakPolarHBondContact O-CD 3.34Å |
| 35 | I | 37.4 | Very low | 40 | Very low | 133 Ų | 133 | 136.2 Ų | 136.2 | 68% | 0.682 | 68% | 0.684 | S | S | * | * | | | trans | -88.3 | 107.3 | 167.1 | -55.4 | 176 | 0 | 0 | 0 | 106.6 | I33 I37 | I33-I35 HydrophobicContact CG2-CG1 4.01Å; I33-I35 PolarHBondContact O-N 2.83Å; I35-I37 PolarHBondContact O-N 3.37Å |
| 36 | P | 37 | Very low | 40.7 | Very low | 78 Ų | 78 | 137.5 Ų | 137.5 | 51% | 0.506 | 69% | 0.687 | S | S | . | * | | | trans | -67.4 | 109.1 | 171.8 | 28.4 | -32.6 | 0 | 0 | 0 | 108.3 | Y34 Y38 | Y34-P36 VanDerWaalsContact O-CD 3.24Å; Y34-P36 WeakPolarHBondContact O-CD 3.34Å; P36-Y38 VanDerWaalsContact C-N 3.29Å; P36-Y38 HydrophobicContact CB-CD2 4.02Å; P36-Y38 HydrophobicContact CB-CE1 4.49Å; P36-Y38 HydrophobicContact CB-CE2 3.45Å; P36-Y38 VanDerWaalsContact CB-CE2 3.45Å; P36-Y38 HydrophobicContact CG-CD2 4.22Å; P36-Y38 HydrophobicContact CG-CE2 3.51Å; P36-Y38 PolarHBondContact O-N 2.97Å |
| 37 | I | 35.8 | Very low | 41.5 | Very low | 155 Ų | 155 | 145 Ų | 145 | 80% | 0.795 | 69% | 0.692 | S | S | * | * | | | trans | -76.8 | 91.6 | 167.7 | -56.4 | 174.9 | 0 | 0 | 0 | 105.6 | I35 E39 | I35-I37 PolarHBondContact O-N 3.37Å; I37-E39 PolarHBondContact O-N 2.98Å |
| 38 | Y | 41 | Very low | 42.1 | Very low | 193 Ų | 193 | 154.2 Ų | 154.2 | 76% | 0.757 | 72% | 0.72 | S | S | * | * | | | trans | -75.6 | 116.1 | 162 | -60.6 | -74.8 | 0 | 0 | 0 | 106.5 | P36 | P36-Y38 VanDerWaalsContact C-N 3.29Å; P36-Y38 HydrophobicContact CB-CD2 4.02Å; P36-Y38 HydrophobicContact CB-CE1 4.49Å; P36-Y38 HydrophobicContact CB-CE2 3.45Å; P36-Y38 VanDerWaalsContact CB-CE2 3.45Å; P36-Y38 HydrophobicContact CG-CD2 4.22Å; P36-Y38 HydrophobicContact CG-CE2 3.51Å; P36-Y38 PolarHBondContact O-N 2.97Å |
| 39 | E | 38.7 | Very low | 42.8 | Very low | 171 Ų | 171 | 160.7 Ų | 160.7 | 80% | 0.799 | 73% | 0.729 | S | S | * | * | | | trans | -52.6 | 138.3 | 164.2 | -76.4 | -173.6 | 122.5 | 0 | 0 | 108.4 | I37 N41 | I37-E39 PolarHBondContact O-N 2.98Å; E39-N41 VanDerWaalsContact C-N 3.34Å; E39-N41 PolarHBondContact O-N 3.2Å |
| 40 | P | 43.9 | Very low | 43.2 | Very low | 121 Ų | 121 | 168.4 Ų | 168.4 | 79% | 0.786 | 76% | 0.761 | S | S | * | * | | | trans | -59 | 106 | 171.7 | 24.9 | -30.7 | 0 | 0 | 0 | 107 | E42 | P40-E42 PolarHBondContact O-N 3.13Š|
| 41 | N | 43.5 | Very low | 43.9 | Very low | 144 Ų | 144 | 168.5 Ų | 168.5 | 77% | 0.77 | 77% | 0.767 | S | S | * | * | | | trans | -41.4 | 100.6 | 178.8 | -132.5 | -19.4 | 0 | 0 | 0 | 109.1 | E39 Q43 | E39-N41 VanDerWaalsContact C-N 3.34Å; E39-N41 PolarHBondContact O-N 3.2Å; N41-Q43 PolarHBondContact O-N 3.33Å |
| 42 | E | 42.3 | Very low | 44.1 | Very low | 182 Ų | 182 | 170 Ų | 170 | 85% | 0.85 | 78% | 0.783 | S | S | * | * | | | trans | -61.7 | 116 | 167.8 | -89.9 | -165.4 | 105.5 | 0 | 0 | 105.9 | P40 K44 | P40-E42 PolarHBondContact O-N 3.13Å; E42-K44 VanDerWaalsContact C-N 3.31Å; E42-K44 PolarHBondContact O-N 2.79Å |
| 43 | Q | 45.4 | Very low | 44.6 | Very low | 186 Ų | 186 | 168 Ų | 168 | 87% | 0.869 | 79% | 0.791 | S | S | * | * | S | Bend | trans | -43.8 | 91.5 | 170.2 | -70.4 | 178.5 | -9.2 | 0 | 0 | 110.9 | N41 | N41-Q43 PolarHBondContact O-N 3.33Š|
| 44 | K | 45.2 | Very low | 45 | Very low | 192 Ų | 192 | 171.4 Ų | 171.4 | 84% | 0.835 | 81% | 0.805 | S | S | * | * | | | trans | -178.7 | 46.2 | 163.3 | -103 | 155.4 | -168.3 | -177.7 | 0 | 114.1 | E42 K46 | E42-K44 VanDerWaalsContact C-N 3.31Å; E42-K44 PolarHBondContact O-N 2.79Å; K44-K46 PolarHBondContact O-N 3.22Å |
| 45 | E | 50.7 | Low | 45.6 | Very low | 173 Ų | 173 | 167.1 Ų | 167.1 | 81% | 0.808 | 80% | 0.802 | S | S | * | * | | | trans | -77.4 | 69.2 | 161.9 | -156.5 | -179.2 | 148.9 | 0 | 0 | 110.7 | | |
| 46 | K | 50.3 | Low | 45.8 | Very low | 195 Ų | 195 | 171.4 Ų | 171.4 | 85% | 0.848 | 81% | 0.81 | S | S | * | * | | | trans | -98.1 | 70.9 | 166.2 | -96.2 | -171.6 | 178.4 | 179.9 | 0 | 109 | K44 | K44-K46 PolarHBondContact O-N 3.22Š|
| 47 | R | 52.8 | Low | 46 | Very low | 232 Ų | 232 | 171.6 Ų | 171.6 | 88% | 0.875 | 82% | 0.818 | S | S | * | * | S | Bend | trans | -172.8 | 111.8 | 153.8 | -118.2 | 171.1 | 167.8 | -163.8 | -3.1 | 112.1 | R49 | R47-R49 PolarHBondContact O-N 2.85Š|
| 48 | R | 46.8 | Very low | 46 | Very low | 240 Ų | 240 | 173 Ų | 173 | 91% | 0.906 | 82% | 0.815 | S | S | * | * | | | trans | -28.6 | 123.2 | 165.8 | -65.7 | 175 | 168.8 | -166.8 | -4.1 | 113.4 | | |
| 49 | R | 53 | Low | 45.9 | Very low | 235 Ų | 235 | 168.6 Ų | 168.6 | 89% | 0.887 | 81% | 0.808 | S | S | * | * | | | trans | -170.2 | 136.4 | 134.3 | -101 | 155.4 | -170.5 | -132.9 | 3.2 | 110.7 | R47 T51 | R47-R49 PolarHBondContact O-N 2.85Å; R49-T51 PolarHBondContact O-OG1 3.1Å |
| 50 | K | 44.5 | Very low | 46 | Very low | 213 Ų | 213 | 164 Ų | 164 | 93% | 0.926 | 79% | 0.792 | S | S | * | * | | | trans | -57.3 | 134.9 | -174.1 | -60.4 | 170.4 | 174.7 | -179.1 | 0 | 112.1 | | |
| 51 | T | 52.8 | Low | 46 | Very low | 129 Ų | 129 | 162.2 Ų | 162.2 | 79% | 0.791 | 78% | 0.779 | S | S | * | * | | | trans | -142.9 | 142.2 | 176.3 | -23.2 | 0 | 0 | 0 | 0 | 109.4 | R49 | R49-T51 PolarHBondContact O-OG1 3.1Š|
| 52 | P | 46.4 | Very low | 46 | Very low | 110 Ų | 110 | 158.4 Ų | 158.4 | 71% | 0.714 | 76% | 0.761 | S | S | * | * | P | Polyproline II helix | trans | -79.4 | 165.5 | -156.8 | 33 | -31.9 | 0 | 0 | 0 | 113.8 | | |
| 53 | P | 50.3 | Low | 45.9 | Very low | 130 Ų | 130 | 153.2 Ų | 153.2 | 84% | 0.844 | 74% | 0.742 | S | S | * | * | P | Polyproline II helix | trans | -63 | 139.2 | -170 | 24.8 | -34.5 | 0 | 0 | 0 | 113.9 | | |
| 54 | E | 50.3 | Low | 45.6 | Very low | 181 Ų | 181 | 146.7 Ų | 146.7 | 85% | 0.846 | 71% | 0.712 | S | S | * | * | P | Polyproline II helix | trans | -61.2 | 144.2 | -175.9 | -74.9 | -179 | 101.8 | 0 | 0 | 114.2 | R56 | E54-R56 PolarHBondContact O-N 3.21Š|
| 55 | P | 50.5 | Low | 45 | Very low | 116 Ų | 116 | 138.6 Ų | 138.6 | 75% | 0.753 | 68% | 0.681 | S | S | * | * | P | Polyproline II helix | trans | -68.2 | 120.6 | 167.4 | 28.5 | -30.9 | 0 | 0 | 0 | 109.9 | A57 | P55-A57 PolarHBondContact O-N 3.04Š|
| 56 | R | 41.7 | Very low | 44.5 | Very low | 223 Ų | 223 | 135.3 Ų | 135.3 | 84% | 0.842 | 67% | 0.673 | S | S | * | * | | | trans | -62.2 | 99.7 | 174.5 | -74.8 | -177.9 | 159.8 | -161.7 | -4.7 | 110.5 | E54 | E54-R56 PolarHBondContact O-N 3.21Š|
| 57 | A | 40.1 | Very low | 43.7 | Very low | 82 Ų | 82 | 133 Ų | 133 | 68% | 0.678 | 67% | 0.67 | S | S | * | * | P | Polyproline II helix | trans | -78.5 | 129.7 | 171.1 | 0 | 0 | 0 | 0 | 0 | 110.4 | P55 | P55-A57 PolarHBondContact O-N 3.04Š|
| 58 | Y | 35.7 | Very low | 42.7 | Very low | 184 Ų | 184 | 125 Ų | 125 | 72% | 0.722 | 65% | 0.65 | S | S | * | * | P | Polyproline II helix | trans | -90.3 | 124.1 | 171.6 | -65.3 | -82.4 | 0 | 0 | 0 | 109.5 | T15 | T15-Y58 WeakPolarHBondContact CG2-O 3.44Š|
| 59 | T | 39.6 | Very low | 42.2 | Very low | 102 Ų | 102 | 125.2 Ų | 125.2 | 63% | 0.626 | 65% | 0.651 | S | S | * | * | P | Polyproline II helix | trans | -92.3 | 123.9 | 178.6 | -53.4 | 0 | 0 | 0 | 0 | 109.4 | T13 | T13-T59 HydrophobicContact CG2-CG2 3.75Š|
| 60 | T | 41 | Very low | 41.5 | Very low | 75 Ų | 75 | 117.7 Ų | 117.7 | 46% | 0.46 | 63% | 0.627 | S | S | . | * | | | trans | -117.9 | 129.6 | 173.7 | -52.3 | 0 | 0 | 0 | 0 | 109.9 | T13 L14 | T13-T60 VanDerWaalsContact CG2-O 3.27Å; T13-T60 WeakPolarHBondContact CG2-O 3.27Å; L14-T60 CarbonylContact C-O 3.08Å; L14-T60 PolarHBondContact N-O 3.13Å |
| 61 | T | 42.5 | Very low | 40.8 | Very low | 82 Ų | 82 | 113 Ų | 113 | 50% | 0.503 | 62% | 0.621 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -100.6 | 119.6 | 179.3 | -62.2 | 0 | 0 | 0 | 0 | 109.9 | T11 T13 | T11-T61 HydrophobicContact CG2-CG2 3.7Å; T13-T61 WeakPolarHBondContact CG2-OG1 3.46Å; T13-T61 VanDerWaalsContact OG1-CG2 3.31Å; T13-T61 WeakPolarHBondContact OG1-CG2 3.37Å; T13-T61 PolarHBondContact OG1-OG1 3.12Å; T13-T61 VanDerWaalsContact OG1-OG1 3.13Å |
| 62 | T | 45.1 | Very low | 39.8 | Very low | 65 Ų | 65 | 107.9 Ų | 107.9 | 40% | 0.399 | 59% | 0.594 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -124 | 95.4 | -179 | -54 | 0 | 0 | 0 | 0 | 110.2 | V12 I64 | V12-T62 CarbonylContact O-C 3.37Å; V12-T62 PolarHBondContact O-N 3.07Å; V12-T62 VanDerWaalsContact O-N 3.13Å; T62-I64 HydrophobicContact CG2-CG1 4.48Å; T62-I64 PolarHBondContact O-N 3.07Å; T62-I64 VanDerWaalsContact O-N 3.1Å |
| 63 | T | 39.6 | Very low | 39.2 | Very low | 73 Ų | 73 | 104.4 Ų | 104.4 | 45% | 0.448 | 57% | 0.572 | S | S | . | * | | | trans | -62.1 | 113 | 175.2 | -59.2 | 0 | 0 | 0 | 0 | 110.6 | T11 | T11-T63 WeakPolarHBondContact CG2-OG1 3.13Å; T11-T63 WeakPolarHBondContact OG1-CG2 3.15Å; T11-T63 PolarHBondContact OG1-OG1 2.93Å |
| 64 | I | 39 | Very low | 38.5 | Very low | 49 Ų | 49 | 102.4 Ų | 102.4 | 25% | 0.251 | 56% | 0.561 | S | S | . | * | | | trans | -102.4 | 110.6 | 174.1 | -56 | 173.2 | 0 | 0 | 0 | 107.5 | L14 T62 L75 | L14-I64 HydrophobicContact CD1-CD1 4.12Å; T62-I64 HydrophobicContact CG2-CG1 4.48Å; T62-I64 PolarHBondContact O-N 3.07Å; T62-I64 VanDerWaalsContact O-N 3.1Å; I64-L75 HydrophobicContact CD1-CD1 4.39Å |
| 65 | A | 32.2 | Very low | 38.1 | Very low | 21 Ų | 21 | 98.4 Ų | 98.4 | 17% | 0.174 | 55% | 0.545 | C | S | . | . | | | trans | -68.9 | 143.2 | 169.1 | 0 | 0 | 0 | 0 | 0 | 108.8 | R9 N67 S68 | R9-A65 HydrophobicContact CG-CB 4.35Å; A65-N67 PolarHBondContact O-N 3.14Å; A65-S68 WeakPolarHBondContact CB-OG 3.16Å; A65-S68 WeakPolarHBondContact O-CB 3.38Å; A65-S68 PolarHBondContact O-N 3.3Å |
| 66 | T | 39.5 | Very low | 37.4 | Very low | 104 Ų | 104 | 98.5 Ų | 98.5 | 64% | 0.638 | 54% | 0.544 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -57.7 | -4.5 | -173 | -13 | 0 | 0 | 0 | 0 | 115.2 | | |
| 67 | N | 34.1 | Very low | 37.4 | Very low | 146 Ų | 146 | 94.4 Ų | 94.4 | 78% | 0.781 | 54% | 0.538 | S | S | * | . | T | Hydrogen-bonded Turn | trans | -139.3 | 25.5 | 175.7 | -75.3 | -46.3 | 0 | 0 | 0 | 112.4 | A65 R69 | A65-N67 PolarHBondContact O-N 3.14Å; N67-R69 PolarHBondContact O-N 2.9Å |
| 68 | S | 31.3 | Very low | 37.2 | Very low | 66 Ų | 66 | 98.5 Ų | 98.5 | 46% | 0.462 | 54% | 0.543 | S | S | . | . | | | trans | -80.1 | 109.3 | 175.7 | -76.7 | 0 | 0 | 0 | 0 | 110 | A65 I70 | A65-S68 WeakPolarHBondContact CB-OG 3.16Å; A65-S68 WeakPolarHBondContact O-CB 3.38Å; A65-S68 PolarHBondContact O-N 3.3Å; S68-I70 PolarHBondContact O-N 3.1Å; S68-I70 VanDerWaalsContact O-N 3.14Å |
| 69 | R | 36.5 | Very low | 37.1 | Very low | 244 Ų | 244 | 98.5 Ų | 98.5 | 92% | 0.921 | 56% | 0.556 | S | S | * | * | | | trans | -61 | 112.2 | 157.6 | -71.6 | -175.5 | 177 | -171.1 | -1.7 | 107.3 | N67 S71 | N67-R69 PolarHBondContact O-N 2.9Å; R69-S71 PolarHBondContact O-N 2.95Å |
| 70 | I | 38.1 | Very low | 36.6 | Very low | 77 Ų | 77 | 96.6 Ų | 96.6 | 40% | 0.395 | 56% | 0.556 | S | S | . | * | | | trans | -68.6 | 113.7 | 160.7 | -59.6 | 171.1 | 0 | 0 | 0 | 104.3 | S68 G72 C73 L75 | S68-I70 PolarHBondContact O-N 3.1Å; S68-I70 VanDerWaalsContact O-N 3.14Å; I70-G72 PolarHBondContact O-N 2.81Å; I70-C73 HydrophobicContact CG2-CB 4.12Å; I70-C73 PolarHBondContact O-N 3.06Å; I70-L75 HydrophobicContact CD1-CD1 3.65Å; I70-L75 HydrophobicContact CD1-CG 4.46Å |
| 71 | S | 30.9 | Very low | 36.5 | Very low | 113 Ų | 113 | 97.4 Ų | 97.4 | 79% | 0.79 | 56% | 0.556 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -52.4 | 108.2 | 174.9 | -170.9 | 0 | 0 | 0 | 0 | 108.4 | R69 | R69-S71 PolarHBondContact O-N 2.95Š|
| 72 | G | 32.1 | Very low | 36 | Very low | 23 Ų | 23 | 102 Ų | 102 | 24% | 0.237 | 57% | 0.572 | C | S | . | * | T | Hydrogen-bonded Turn | trans | 96.8 | -6.5 | 173.5 | 0 | 0 | 0 | 0 | 0 | 118.9 | E25 G26 I70 | E25-G72 WeakPolarHBondContact CA-O 3.13Å; G26-G72 PolarHBondContact N-O 2.85Å; I70-G72 PolarHBondContact O-N 2.81Å |
| 73 | C | 33.6 | Very low | 35.7 | Very low | 36 Ų | 36 | 105 Ų | 105 | 24% | 0.243 | 59% | 0.585 | C | S | . | * | | | trans | -138.5 | 125.1 | -177.8 | -44.9 | 0 | 0 | 0 | 0 | 112 | C23 I70 | C23-C73 WeakPolarHBondContact CB-SG 3.49Å; C23-C73 WeakPolarHBondContact SG-CB 3.24Å; C23-C73 CovalentContact SG-SG 2.04Å; C23-C73 PolarHBondContact SG-SG 2.83Å; I70-C73 HydrophobicContact CG2-CB 4.12Å; I70-C73 PolarHBondContact O-N 3.06Å |
| 74 | S | 35.4 | Very low | 35.4 | Very low | 88 Ų | 88 | 113.4 Ų | 113.4 | 62% | 0.615 | 61% | 0.608 | S | S | * | * | | | trans | -93 | 127.6 | 175.2 | -56 | 0 | 0 | 0 | 0 | 110.1 | | |
| 75 | L | 41 | Very low | 35.2 | Very low | 97 Ų | 97 | 113.5 Ų | 113.5 | 51% | 0.508 | 62% | 0.622 | S | S | . | * | | | trans | -98.2 | 113.7 | 170.7 | -79.6 | 162.1 | 0 | 0 | 0 | 108.8 | I64 I70 | I64-L75 HydrophobicContact CD1-CD1 4.39Å; I70-L75 HydrophobicContact CD1-CD1 3.65Å; I70-L75 HydrophobicContact CD1-CG 4.46Å |
| 76 | T | 36.7 | Very low | 35.6 | Very low | 119 Ų | 119 | 122.3 Ų | 122.3 | 73% | 0.73 | 66% | 0.656 | S | S | * | * | | | trans | -97.7 | 118.3 | 172 | -31.1 | 0 | 0 | 0 | 0 | 108.4 | | |
| 77 | L | 42.5 | Very low | 35.2 | Very low | 136 Ų | 136 | 128.5 Ų | 128.5 | 71% | 0.712 | 67% | 0.668 | S | S | * | * | | | trans | -91.1 | 108.5 | 174.1 | -60.1 | 163.8 | 0 | 0 | 0 | 107.2 | I81 | L77-I81 HydrophobicContact CB-CD1 4.1Å; L77-I81 HydrophobicContact CD2-CD1 3.23Å; L77-I81 HydrophobicContact CG-CD1 4.23Å |
| 78 | E | 35.1 | Very low | 35.4 | Very low | 169 Ų | 169 | 125.6 Ų | 125.6 | 79% | 0.79 | 66% | 0.664 | S | S | * | * | | | trans | -78.9 | 154.8 | 170.7 | -77.8 | -162.2 | 135 | 0 | 0 | 111.5 | G80 | E78-G80 PolarHBondContact O-N 2.71Š|
| 79 | D | 32.9 | Very low | 35.8 | Very low | 184 Ų | 184 | 131.1 Ų | 131.1 | 98% | 0.984 | 68% | 0.682 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -50.5 | 103.9 | 179.7 | -83.3 | -52.9 | 0 | 0 | 0 | 111.5 | | |
| 80 | G | 29.4 | Very low | 35.8 | Very low | 61 Ų | 61 | 125.1 Ų | 125.1 | 63% | 0.629 | 67% | 0.673 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 161.2 | -10.1 | -178.7 | 0 | 0 | 0 | 0 | 0 | 116.3 | E78 H82 | E78-G80 PolarHBondContact O-N 2.71Å; G80-H82 PolarHBondContact O-N 3.33Å |
| 81 | I | 38.5 | Very low | 35.7 | Very low | 92 Ų | 92 | 125.6 Ų | 125.6 | 47% | 0.472 | 69% | 0.688 | S | S | . | * | | | trans | -88.3 | 94.2 | -179 | -59 | 171.5 | 0 | 0 | 0 | 110.5 | L77 L83 | L77-I81 HydrophobicContact CB-CD1 4.1Å; L77-I81 HydrophobicContact CD2-CD1 3.23Å; L77-I81 HydrophobicContact CG-CD1 4.23Å; I81-L83 HydrophobicContact CG2-CD2 3.94Å; I81-L83 HydrophobicContact CG2-CG 3.96Å; I81-L83 PolarHBondContact O-N 2.87Å; I81-L83 VanDerWaalsContact O-N 3.1Å |
| 82 | H | 33.4 | Very low | 35.9 | Very low | 180 Ų | 180 | 131.5 Ų | 131.5 | 83% | 0.833 | 69% | 0.693 | S | S | * | * | | | trans | -76.1 | 88.6 | 167.6 | -73 | -109.8 | 0 | 0 | 0 | 110.1 | G80 R84 | G80-H82 PolarHBondContact O-N 3.33Å; H82-R84 PolarHBondContact O-N 3.39Å |
| 83 | L | 37.3 | Very low | 36.5 | Very low | 127 Ų | 127 | 137.9 Ų | 137.9 | 67% | 0.665 | 72% | 0.721 | S | S | * | * | | | trans | -69.4 | 92 | 168.3 | -68.4 | 177.7 | 0 | 0 | 0 | 109.8 | I81 G85 | I81-L83 HydrophobicContact CG2-CD2 3.94Å; I81-L83 HydrophobicContact CG2-CG 3.96Å; I81-L83 PolarHBondContact O-N 2.87Å; I81-L83 VanDerWaalsContact O-N 3.1Å; L83-G85 VanDerWaalsContact C-N 3.29Å; L83-G85 PolarHBondContact O-N 3.16Å |
| 84 | R | 33.5 | Very low | 37 | Very low | 249 Ų | 249 | 141.8 Ų | 141.8 | 94% | 0.94 | 75% | 0.746 | S | S | * | * | | | trans | -79.3 | 84.4 | 165.4 | -151.8 | -179.7 | -163.7 | -153 | 5.1 | 108.7 | H82 K86 | H82-R84 PolarHBondContact O-N 3.39Å; R84-K86 PolarHBondContact O-N 3.3Å |
| 85 | G | 35.4 | Very low | 37.6 | Very low | 52 Ų | 52 | 142 Ų | 142 | 54% | 0.536 | 75% | 0.754 | S | S | . | * | P | Polyproline II helix | trans | -62.1 | 117.8 | 168.4 | 0 | 0 | 0 | 0 | 0 | 109.4 | L83 R87 | L83-G85 VanDerWaalsContact C-N 3.29Å; L83-G85 PolarHBondContact O-N 3.16Å; G85-R87 PolarHBondContact O-N 3.23Å |
| 86 | K | 39.9 | Very low | 38 | Very low | 205 Ų | 205 | 141.9 Ų | 141.9 | 89% | 0.891 | 77% | 0.766 | S | S | * | * | P | Polyproline II helix | trans | -60.9 | 121.2 | 153.2 | -80.6 | -169.9 | 177.4 | -178 | 0 | 105 | R84 A88 | R84-K86 PolarHBondContact O-N 3.3Å; K86-A88 PolarHBondContact O-N 2.04Å |
| 87 | R | 30.8 | Very low | 38.9 | Very low | 235 Ų | 235 | 142.2 Ų | 142.2 | 89% | 0.887 | 77% | 0.768 | S | S | * | * | P | Polyproline II helix | trans | -48.2 | 119.3 | 168.6 | -153.7 | 178.2 | -167.4 | -173.6 | 3.3 | 105.1 | G85 E89 | G85-R87 PolarHBondContact O-N 3.23Å; R87-E89 VanDerWaalsContact C-N 3.27Å; R87-E89 PolarHBondContact O-N 2.94Å |
| 88 | A | 38.9 | Very low | 39.4 | Very low | 85 Ų | 85 | 141.7 Ų | 141.7 | 70% | 0.702 | 77% | 0.773 | S | S | * | * | | | trans | -53.7 | 110.3 | 164.2 | 0 | 0 | 0 | 0 | 0 | 103.4 | K86 T90 | K86-A88 PolarHBondContact O-N 2.04Å; A88-T90 VanDerWaalsContact C-N 3.27Å; A88-T90 PolarHBondContact O-N 3.08Å |
| 89 | E | 40.2 | Very low | 40.4 | Very low | 181 Ų | 181 | 142.8 Ų | 142.8 | 85% | 0.846 | 78% | 0.778 | S | S | * | * | | | trans | -50.7 | 109.8 | 169.9 | -167.3 | 178.7 | 161.1 | 0 | 0 | 102.7 | R87 A91 | R87-E89 VanDerWaalsContact C-N 3.27Å; R87-E89 PolarHBondContact O-N 2.94Å; E89-A91 PolarHBondContact O-N 3.38Å |
| 90 | T | 36.3 | Very low | 41.4 | Very low | 118 Ų | 118 | 143 Ų | 143 | 72% | 0.724 | 77% | 0.77 | S | S | * | * | | | trans | -53.6 | 102.7 | -179.7 | 25.7 | 0 | 0 | 0 | 0 | 103.6 | A88 R92 | A88-T90 VanDerWaalsContact C-N 3.27Å; A88-T90 PolarHBondContact O-N 3.08Å; T90-R92 PolarHBondContact O-N 3.19Å |
| 91 | A | 36.5 | Very low | 42.6 | Very low | 87 Ų | 87 | 152 Ų | 152 | 72% | 0.719 | 79% | 0.785 | S | S | * | * | | | trans | -49.2 | 107.8 | 163.7 | 0 | 0 | 0 | 0 | 0 | 101.9 | E89 L93 | E89-A91 PolarHBondContact O-N 3.38Å; A91-L93 VanDerWaalsContact C-N 3.33Å; A91-L93 PolarHBondContact O-N 3.24Å |
| 92 | R | 34.9 | Very low | 43.7 | Very low | 237 Ų | 237 | 153.7 Ų | 153.7 | 89% | 0.894 | 80% | 0.8 | S | S | * | * | | | trans | -47.2 | 109.9 | -176.8 | -94.4 | 178 | 159.6 | -174 | -4.8 | 103.9 | T90 | T90-R92 PolarHBondContact O-N 3.19Š|
| 93 | L | 45.2 | Very low | 45.4 | Very low | 158 Ų | 158 | 147.9 Ų | 147.9 | 83% | 0.827 | 79% | 0.789 | S | S | * | * | | | trans | -51.2 | 124.9 | 173.6 | -74.1 | 168.4 | 0 | 0 | 0 | 103.6 | A91 A95 | A91-L93 VanDerWaalsContact C-N 3.33Å; A91-L93 PolarHBondContact O-N 3.24Å; L93-A95 PolarHBondContact O-N 3.03Å |
| 94 | P | 43.8 | Very low | 47.1 | Very low | 118 Ų | 118 | 147.7 Ų | 147.7 | 77% | 0.766 | 80% | 0.795 | S | S | * | * | | | trans | -48.6 | 122.4 | 178.3 | 19.7 | -30.9 | 0 | 0 | 0 | 105.4 | A96 | P94-A96 PolarHBondContact O-N 2.82Š|
| 95 | A | 47.3 | Very low | 48.6 | Very low | 93 Ų | 93 | 140.9 Ų | 140.9 | 77% | 0.769 | 79% | 0.792 | S | S | * | * | | | trans | -45.9 | 114.4 | -176.8 | 0 | 0 | 0 | 0 | 0 | 106.2 | L93 T97 | L93-A95 PolarHBondContact O-N 3.03Å; A95-T97 PolarHBondContact O-N 3.43Å |
| 96 | A | 48.5 | Very low | 49.9 | Very low | 94 Ų | 94 | 149.9 Ų | 149.9 | 78% | 0.777 | 81% | 0.81 | S | S | * | * | | | trans | -53.7 | 110 | 178.1 | 0 | 0 | 0 | 0 | 0 | 105.1 | P94 P98 | P94-A96 PolarHBondContact O-N 2.82Å; A96-P98 WeakPolarHBondContact O-CD 3.26Å; A96-P98 VanDerWaalsContact O-N 3.13Å |
| 97 | T | 56.4 | Low | 51.2 | Low | 126 Ų | 126 | 147.2 Ų | 147.2 | 77% | 0.773 | 84% | 0.84 | S | S | * | * | | | trans | -53 | 125.1 | 175.1 | 25.3 | 0 | 0 | 0 | 0 | 105.3 | A95 Q99 | A95-T97 PolarHBondContact O-N 3.43Å; T97-Q99 PolarHBondContact O-N 3.33Å |
| 98 | P | 52.3 | Low | 52.2 | Low | 125 Ų | 125 | 142.9 Ų | 142.9 | 81% | 0.812 | 84% | 0.838 | S | S | * | * | | | trans | -56.6 | 105.2 | -179.2 | 17.7 | -27.8 | 0 | 0 | 0 | 107.5 | A96 K100 | A96-P98 WeakPolarHBondContact O-CD 3.26Å; A96-P98 VanDerWaalsContact O-N 3.13Å; P98-K100 PolarHBondContact O-N 3.25Å |
| 99 | Q | 56.2 | Low | 52.9 | Low | 191 Ų | 191 | 145.9 Ų | 145.9 | 89% | 0.893 | 85% | 0.845 | S | S | * | * | | | trans | -67.3 | 103.8 | 176 | -141 | -179.6 | 25 | 0 | 0 | 104.5 | T97 R101 | T97-Q99 PolarHBondContact O-N 3.33Å; Q99-R101 PolarHBondContact O-N 2.87Å |
| 100 | K | 55.6 | Low | 53.6 | Low | 190 Ų | 190 | 143.9 Ų | 143.9 | 83% | 0.826 | 85% | 0.845 | S | S | * | * | | | trans | -45.2 | 106.6 | 171.9 | -98.8 | -177.7 | 174 | -179.3 | 0 | 107.4 | P98 T102 | P98-K100 PolarHBondContact O-N 3.25Å; K100-T102 PolarHBondContact O-N 2.97Å |
| 101 | R | 54.2 | Low | 54.6 | Low | 249 Ų | 249 | 145.5 Ų | 145.5 | 94% | 0.94 | 85% | 0.852 | S | S | * | * | | | trans | -70 | 85.4 | 160.4 | -102.9 | -177.8 | 159.6 | -165.1 | -4.6 | 106.1 | Q99 G103 | Q99-R101 PolarHBondContact O-N 2.87Å; R101-G103 VanDerWaalsContact C-N 3.31Å; R101-G103 PolarHBondContact O-N 3.4Å; R101-G103 VanDerWaalsContact O-N 3.12Å |
| 102 | T | 60.9 | Low | 55.7 | Low | 128 Ų | 128 | 149.1 Ų | 149.1 | 79% | 0.785 | 86% | 0.861 | S | S | * | * | | | trans | -66.5 | 99.8 | 153.6 | 22 | 0 | 0 | 0 | 0 | 106.3 | K100 | K100-T102 PolarHBondContact O-N 2.97Š|
| 103 | G | 69 | Low | 57.1 | Low | 57 Ų | 57 | 143.3 Ų | 143.3 | 59% | 0.588 | 86% | 0.858 | S | S | * | * | | | trans | -63.3 | 158.5 | 168.4 | 0 | 0 | 0 | 0 | 0 | 110.5 | R101 A105 | R101-G103 VanDerWaalsContact C-N 3.31Å; R101-G103 PolarHBondContact O-N 3.4Å; R101-G103 VanDerWaalsContact O-N 3.12Å; G103-A105 PolarHBondContact O-N 3.01Å |
| 104 | P | 74.1 | Confident | 58 | Low | 124 Ų | 124 | 142.2 Ų | 142.2 | 81% | 0.805 | 86% | 0.861 | S | S | * | * | | | trans | -63.8 | 121.9 | 175.2 | 27.1 | -31.5 | 0 | 0 | 0 | 108.8 | R106 | P104-R106 PolarHBondContact O-N 3.1Š|
| 105 | A | 65 | Low | 59.1 | Low | 105 Ų | 105 | 144.1 Ų | 144.1 | 87% | 0.868 | 87% | 0.868 | S | S | * | * | | | trans | -64.4 | 102 | 162.2 | 0 | 0 | 0 | 0 | 0 | 107.1 | G103 G107 | G103-A105 PolarHBondContact O-N 3.01Å; A105-G107 PolarHBondContact O-N 3.3Å |
| 106 | R | 62.9 | Low | 60 | Low | 242 Ų | 242 | 148.3 Ų | 148.3 | 91% | 0.913 | 88% | 0.876 | S | S | * | * | | | trans | -78 | 105.4 | 160.6 | -95.6 | -179.3 | 161.9 | -171.4 | -5.9 | 106.8 | P104 | P104-R106 PolarHBondContact O-N 3.1Š|
| 107 | G | 65.4 | Low | 61.1 | Low | 149 Ų | 149 | 153.3 Ų | 153.3 | 100% | 1.536 | 89% | 0.885 | S | S | * | * | | | trans | -82.7 | 0 | 145 | 0 | 0 | 0 | 0 | 0 | 109.5 | A105 | A105-G107 PolarHBondContact O-N 3.3Š|