| 1 | M | 51.1 | Low | 63.2 | Low | 245 Ų | 245 | 153.1 Ų | 153.1 | 100% | 1.207 | 83% | 0.828 | S | S | * | * | | | | 0 | 128.3 | 0 | -74.4 | 156.2 | 66.4 | 0 | 0 | 107.6 | | |
| 2 | T | 60 | Low | 63 | Low | 147 Ų | 147 | 151.1 Ų | 151.1 | 90% | 0.902 | 84% | 0.835 | S | S | * | * | | | trans | -123.7 | 150 | 180 | 38.1 | 0 | 0 | 0 | 0 | 109.6 | | |
| 3 | S | 61.7 | Low | 62.9 | Low | 118 Ų | 118 | 145.1 Ų | 145.1 | 83% | 0.825 | 83% | 0.828 | S | S | * | * | | | trans | -71.9 | 143.6 | -156.5 | 44 | 0 | 0 | 0 | 0 | 115.6 | N5 | S3-N5 PolarHBondContact O-N 3.47Š|
| 4 | T | 66.1 | Low | 62.7 | Low | 123 Ų | 123 | 147.3 Ų | 147.3 | 76% | 0.755 | 83% | 0.828 | S | S | * | * | | | trans | -81 | 109 | 165.2 | 56.3 | 0 | 0 | 0 | 0 | 109.5 | M6 | T4-M6 PolarHBondContact O-N 3.4Š|
| 5 | N | 68.8 | Low | 62.7 | Low | 158 Ų | 158 | 150.4 Ų | 150.4 | 85% | 0.845 | 83% | 0.829 | S | S | * | * | | | trans | -81 | 109.4 | 173.4 | -171.1 | 11.3 | 0 | 0 | 0 | 109.8 | S3 F7 | S3-N5 PolarHBondContact O-N 3.47Å; N5-F7 PolarHBondContact O-N 3.48Å |
| 6 | M | 68.2 | Low | 62.2 | Low | 160 Ų | 160 | 148.7 Ų | 148.7 | 79% | 0.788 | 83% | 0.827 | S | S | * | * | | | trans | -84.8 | 110.6 | 177.4 | -68.4 | -61.9 | -141.8 | 0 | 0 | 109.9 | T4 Q8 | T4-M6 PolarHBondContact O-N 3.4Å; M6-Q8 PolarHBondContact O-N 3.39Å; M6-Q8 VanDerWaalsContact O-N 3.12Å |
| 7 | F | 69.9 | Low | 61.9 | Low | 184 Ų | 184 | 146 Ų | 146 | 81% | 0.807 | 82% | 0.821 | S | S | * | * | | | trans | -69.6 | 104.5 | 172.1 | 174.1 | -104.2 | 0 | 0 | 0 | 110.1 | N5 G9 | N5-F7 PolarHBondContact O-N 3.48Å; F7-G9 PolarHBondContact O-N 3.12Å |
| 8 | Q | 69.6 | Low | 61.7 | Low | 195 Ų | 195 | 143.3 Ų | 143.3 | 91% | 0.911 | 81% | 0.813 | S | S | * | * | | | trans | -88.5 | 96.6 | 173 | -169.7 | 150.5 | 1.7 | 0 | 0 | 109 | M6 | M6-Q8 PolarHBondContact O-N 3.39Å; M6-Q8 VanDerWaalsContact O-N 3.12Å |
| 9 | G | 62.7 | Low | 61.6 | Low | 40 Ų | 40 | 147.1 Ų | 147.1 | 41% | 0.412 | 81% | 0.813 | S | S | . | * | | | trans | -85.9 | 142.6 | -170.2 | 0 | 0 | 0 | 0 | 0 | 115.3 | F7 | F7-G9 PolarHBondContact O-N 3.12Š|
| 10 | L | 61.4 | Low | 61.6 | Low | 161 Ų | 161 | 145 Ų | 145 | 84% | 0.843 | 80% | 0.804 | S | S | * | * | | | trans | 70.6 | 91.3 | 165.1 | -79.9 | 71.6 | 0 | 0 | 0 | 117.4 | S12 | L10-S12 PolarHBondContact O-N 2.66Š|
| 11 | D | 56.2 | Low | 61.6 | Low | 153 Ų | 153 | 145.1 Ų | 145.1 | 82% | 0.818 | 80% | 0.803 | S | S | * | * | | | trans | -59.2 | 109.3 | 152.6 | -64.2 | -70.2 | 0 | 0 | 0 | 110.5 | G13 | D11-G13 PolarHBondContact O-N 3.3Š|
| 12 | S | 60.4 | Low | 62.2 | Low | 129 Ų | 129 | 139.4 Ų | 139.4 | 90% | 0.902 | 77% | 0.773 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -74.3 | 17 | -178.7 | 66.1 | 0 | 0 | 0 | 0 | 114.5 | L10 | L10-S12 PolarHBondContact O-N 2.66Š|
| 13 | G | 61.7 | Low | 62.5 | Low | 73 Ų | 73 | 136.3 Ų | 136.3 | 75% | 0.753 | 76% | 0.755 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -101.6 | -17.5 | -175.6 | 0 | 0 | 0 | 0 | 0 | 114.6 | D11 | D11-G13 PolarHBondContact O-N 3.3Š|
| 14 | E | 59.8 | Low | 62.4 | Low | 176 Ų | 176 | 137.7 Ų | 137.7 | 82% | 0.822 | 76% | 0.762 | S | S | * | * | S | Bend | trans | -87.7 | 127.6 | 178.6 | -61.3 | -153.6 | 151.3 | 0 | 0 | 111.3 | | |
| 15 | K | 62.9 | Low | 62.2 | Low | 194 Ų | 194 | 135.9 Ų | 135.9 | 84% | 0.843 | 77% | 0.767 | S | S | * | * | | | trans | -33.3 | 128.2 | 178.7 | -57.9 | 157.5 | -174 | 171.3 | 0 | 110.6 | S17 | K15-S17 PolarHBondContact O-N 3.17Š|
| 16 | P | 55.3 | Low | 62.2 | Low | 123 Ų | 123 | 130.1 Ų | 130.1 | 80% | 0.799 | 75% | 0.745 | S | S | * | * | | | trans | -57.1 | 110.8 | -179.4 | 24.5 | -33.5 | 0 | 0 | 0 | 108 | S18 | P16-S18 PolarHBondContact O-N 3.46Š|
| 17 | S | 56.3 | Low | 62.2 | Low | 103 Ų | 103 | 124.7 Ų | 124.7 | 72% | 0.72 | 73% | 0.731 | S | S | * | * | | | trans | -70.4 | 91.8 | -179.2 | 71.1 | 0 | 0 | 0 | 0 | 106.4 | K15 R19 | K15-S17 PolarHBondContact O-N 3.17Å; S17-R19 PolarHBondContact O-N 3.18Å |
| 18 | S | 59.2 | Low | 61.9 | Low | 98 Ų | 98 | 121.1 Ų | 121.1 | 69% | 0.685 | 73% | 0.728 | S | S | * | * | | | trans | -72.4 | 65.7 | -177.5 | -164.1 | 0 | 0 | 0 | 0 | 110 | P16 | P16-S18 PolarHBondContact O-N 3.46Š|
| 19 | R | 59.8 | Low | 61.5 | Low | 214 Ų | 214 | 116.6 Ų | 116.6 | 81% | 0.808 | 72% | 0.718 | S | S | * | * | | | trans | -94.7 | 24.1 | 160.6 | -69.5 | -177 | 178.1 | 163 | -0.4 | 110.5 | S17 L21 | S17-R19 PolarHBondContact O-N 3.18Å; R19-L21 PolarHBondContact O-N 2.96Å |
| 20 | V | 60.2 | Low | 61.5 | Low | 106 Ų | 106 | 120.8 Ų | 120.8 | 64% | 0.642 | 73% | 0.731 | S | S | * | * | | | | -69.9 | 68.3 | 129.6 | -168.9 | 0 | 0 | 0 | 0 | 106.8 | Q22 | V20-Q22 PolarHBondContact O-N 3.46Š|
| 21 | L | 62.1 | Low | 61.8 | Low | 147 Ų | 147 | 120.2 Ų | 120.2 | 77% | 0.77 | 73% | 0.728 | S | S | * | * | | | trans | -56 | 96.8 | 151.8 | -86.5 | 159.7 | 0 | 0 | 0 | 104.1 | R19 | R19-L21 PolarHBondContact O-N 2.96Š|
| 22 | Q | 63.3 | Low | 62 | Low | 126 Ų | 126 | 121.8 Ų | 121.8 | 59% | 0.589 | 73% | 0.728 | S | S | * | * | S | Bend | trans | 30.4 | 106.8 | 164.4 | -153.2 | 173.3 | 37 | 0 | 0 | 114.5 | V20 G27 | V20-Q22 PolarHBondContact O-N 3.46Å; Q22-G27 VanDerWaalsContact CG-N 3.29Å |
| 23 | P | 66.3 | Low | 62 | Low | 81 Ų | 81 | 119.8 Ų | 119.8 | 53% | 0.526 | 73% | 0.728 | S | S | . | * | | | trans | -50.1 | 139.5 | -172.4 | 22.5 | -34.5 | 0 | 0 | 0 | 111.1 | G25 G26 | P23-G25 PolarHBondContact O-N 3.39Å; P23-G26 PolarHBondContact O-N 2.93Å |
| 24 | P | 59.5 | Low | 61.8 | Low | 148 Ų | 148 | 118.4 Ų | 118.4 | 96% | 0.961 | 71% | 0.714 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -52 | 104.6 | -173.9 | -27.4 | 34.4 | 0 | 0 | 0 | 111.2 | | |
| 25 | G | 63.2 | Low | 61.1 | Low | 84 Ų | 84 | 120.6 Ų | 120.6 | 87% | 0.866 | 72% | 0.716 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 137.1 | -21.6 | -166.2 | 0 | 0 | 0 | 0 | 0 | 115.2 | P23 | P23-G25 PolarHBondContact O-N 3.39Š|
| 26 | G | 69.4 | Low | 60.6 | Low | 37 Ų | 37 | 119.4 Ų | 119.4 | 38% | 0.381 | 71% | 0.713 | S | S | . | * | | | trans | 84.8 | 101.3 | 165 | 0 | 0 | 0 | 0 | 0 | 116.8 | P23 S28 | P23-G26 PolarHBondContact O-N 2.93Å; G26-S28 VanDerWaalsContact C-N 3.34Å; G26-S28 PolarHBondContact O-N 2.99Å |
| 27 | G | 67.3 | Low | 60.7 | Low | 47 Ų | 47 | 121.5 Ų | 121.5 | 49% | 0.485 | 71% | 0.712 | S | S | . | * | | | trans | 73.7 | -13.4 | 137.2 | 0 | 0 | 0 | 0 | 0 | 120.9 | Q22 S29 | Q22-G27 VanDerWaalsContact CG-N 3.29Å; G27-S29 PolarHBondContact O-N 2.89Å |
| 28 | S | 63.9 | Low | 60.6 | Low | 108 Ų | 108 | 124 Ų | 124 | 76% | 0.755 | 72% | 0.718 | S | S | * | * | | | trans | -91.7 | 84.1 | -177.2 | 64.3 | 0 | 0 | 0 | 0 | 113.1 | G26 | G26-S28 VanDerWaalsContact C-N 3.34Å; G26-S28 PolarHBondContact O-N 2.99Å |
| 29 | S | 61.4 | Low | 60.4 | Low | 100 Ų | 100 | 124.4 Ų | 124.4 | 70% | 0.699 | 72% | 0.72 | S | S | * | * | | | trans | -109.2 | 51.3 | 165.7 | 66.7 | 0 | 0 | 0 | 0 | 111.5 | G27 L31 | G27-S29 PolarHBondContact O-N 2.89Å; S29-L31 VanDerWaalsContact C-N 3.25Å; S29-L31 PolarHBondContact O-N 2.78Å |
| 30 | N | 62.3 | Low | 59.9 | Low | 128 Ų | 128 | 120.1 Ų | 120.1 | 68% | 0.684 | 72% | 0.718 | S | S | * | * | | | trans | -78.6 | 75.1 | 176.7 | -68.1 | 5.2 | 0 | 0 | 0 | 109.7 | F32 | N30-F32 VanDerWaalsContact C-N 3.31Š|
| 31 | L | 67.5 | Low | 59.5 | Low | 149 Ų | 149 | 119.8 Ų | 119.8 | 78% | 0.78 | 72% | 0.718 | S | S | * | * | S | Bend | trans | -75.8 | -19.8 | 177.8 | -117.7 | 80.7 | 0 | 0 | 0 | 113.5 | S29 | S29-L31 VanDerWaalsContact C-N 3.25Å; S29-L31 PolarHBondContact O-N 2.78Å |
| 32 | F | 61.4 | Low | 59.3 | Low | 187 Ų | 187 | 120.3 Ų | 120.3 | 82% | 0.82 | 72% | 0.721 | S | S | * | * | S | Bend | trans | -134 | 140.8 | 170.3 | -67.4 | -82.3 | 0 | 0 | 0 | 108.1 | N30 | N30-F32 VanDerWaalsContact C-N 3.31Š|
| 33 | G | 60.1 | Low | 59.2 | Low | 87 Ų | 87 | 123.9 Ų | 123.9 | 90% | 0.897 | 73% | 0.729 | S | S | * | * | | | trans | -59.2 | 144.3 | -162 | 0 | 0 | 0 | 0 | 0 | 114.5 | | |
| 34 | G | 56 | Low | 59.1 | Low | 44 Ų | 44 | 130.4 Ų | 130.4 | 45% | 0.454 | 74% | 0.743 | S | S | . | * | | | trans | -151.3 | 124.3 | 178.9 | 0 | 0 | 0 | 0 | 0 | 112 | | |
| 35 | Y | 45.8 | Very low | 59.5 | Low | 222 Ų | 222 | 128 Ų | 128 | 87% | 0.871 | 73% | 0.73 | S | S | * | * | | | trans | 73.1 | 117.4 | 174.2 | -63.9 | -91 | 0 | 0 | 0 | 115.5 | | |
| 36 | E | 52.3 | Low | 59.5 | Low | 169 Ų | 169 | 129.3 Ų | 129.3 | 79% | 0.79 | 72% | 0.717 | S | S | * | * | | | | 58.1 | 145.8 | 57.4 | -75.9 | -67.1 | 170.9 | 0 | 0 | 113.2 | | |
| 37 | E | 58.4 | Low | 59.5 | Low | 166 Ų | 166 | 137.4 Ų | 137.4 | 78% | 0.776 | 74% | 0.742 | S | S | * | * | S | Bend | trans | -69.9 | -171.1 | -171.4 | -61.7 | -163.3 | 121.5 | 0 | 0 | 113.2 | | |
| 38 | D | 52.8 | Low | 59.7 | Low | 156 Ų | 156 | 144.3 Ų | 144.3 | 83% | 0.834 | 76% | 0.764 | S | S | * | * | | | trans | 75 | 49.7 | 167.8 | -56.3 | -24.9 | 0 | 0 | 0 | 118.4 | | |
| 39 | S | 55 | Low | 60.3 | Low | 106 Ų | 106 | 142.2 Ų | 142.2 | 74% | 0.741 | 75% | 0.753 | S | S | * | * | | | | -163.1 | 111.2 | 110.7 | 44.3 | 0 | 0 | 0 | 0 | 110.6 | P41 | S39-P41 WeakPolarHBondContact O-CD 3.39Š|
| 40 | T | 50.3 | Low | 60.8 | Low | 124 Ų | 124 | 142.4 Ų | 142.4 | 76% | 0.761 | 76% | 0.755 | S | S | * | * | | | trans | -73.7 | 109.7 | 164.6 | 53.1 | 0 | 0 | 0 | 0 | 107.5 | L42 | T40-L42 PolarHBondContact O-N 3.13Š|
| 41 | P | 50.4 | Low | 61.5 | Low | 99 Ų | 99 | 142.7 Ų | 142.7 | 64% | 0.643 | 75% | 0.75 | S | S | * | * | | | trans | -66 | 115 | 173.2 | 28.1 | -32.5 | 0 | 0 | 0 | 106 | S39 R43 | S39-P41 WeakPolarHBondContact O-CD 3.39Å; P41-R43 WeakPolarHBondContact O-CA 3.47Å; P41-R43 PolarHBondContact O-N 3.31Å |
| 42 | L | 58.7 | Low | 62.1 | Low | 159 Ų | 159 | 140.8 Ų | 140.8 | 83% | 0.832 | 74% | 0.744 | S | S | * | * | | | trans | -21 | 96.8 | -179.5 | 173.9 | 62.9 | 0 | 0 | 0 | 110.2 | T40 R44 | T40-L42 PolarHBondContact O-N 3.13Å; L42-R44 PolarHBondContact O-N 3.3Å |
| 43 | R | 60.6 | Low | 63.1 | Low | 200 Ų | 200 | 141.7 Ų | 141.7 | 76% | 0.755 | 75% | 0.748 | S | S | * | * | | | trans | -68.5 | 83.5 | -166.3 | -77.1 | -80.5 | -156.1 | 178.4 | 4.1 | 108.2 | P41 S45 | P41-R43 WeakPolarHBondContact O-CA 3.47Å; P41-R43 PolarHBondContact O-N 3.31Å; R43-S45 PolarHBondContact O-N 3.25Å; R43-S45 VanDerWaalsContact O-N 3.11Å |
| 44 | R | 64.6 | Low | 63.9 | Low | 218 Ų | 218 | 140.3 Ų | 140.3 | 82% | 0.823 | 73% | 0.728 | S | S | * | * | | | trans | -46.6 | 124.3 | 170.7 | -57.3 | -172.7 | -162.3 | 108.6 | 1.8 | 105.7 | L42 N46 | L42-R44 PolarHBondContact O-N 3.3Å; R44-N46 PolarHBondContact O-N 3.32Å |
| 45 | S | 68 | Low | 65 | Low | 98 Ų | 98 | 142.3 Ų | 142.3 | 69% | 0.685 | 74% | 0.74 | S | S | * | * | | | trans | -57.7 | 104.5 | -173.2 | 43.6 | 0 | 0 | 0 | 0 | 109 | R43 K47 | R43-S45 PolarHBondContact O-N 3.25Å; R43-S45 VanDerWaalsContact O-N 3.11Å; S45-K47 PolarHBondContact O-N 3.2Å |
| 46 | N | 63.9 | Low | 66.2 | Low | 112 Ų | 112 | 138.1 Ų | 138.1 | 60% | 0.599 | 74% | 0.74 | S | S | * | * | | | trans | -65.6 | 103.6 | -178.7 | -84.3 | -25 | 0 | 0 | 0 | 106.6 | R44 M48 A49 | R44-N46 PolarHBondContact O-N 3.32Å; N46-M48 PolarHBondContact O-N 3.27Å; N46-A49 HydrophobicContact CB-CB 3.9Å; N46-A49 WeakPolarHBondContact O-CB 3.39Å; N46-A49 PolarHBondContact O-N 2.62Å |
| 47 | K | 69.9 | Low | 67 | Low | 206 Ų | 206 | 136.2 Ų | 136.2 | 90% | 0.896 | 73% | 0.732 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.1 | -9.8 | -173.8 | -58.2 | -176.3 | -178.2 | -179.3 | 0 | 113.7 | S45 | S45-K47 PolarHBondContact O-N 3.2Š|
| 48 | M | 70.8 | Confident | 67.4 | Low | 193 Ų | 193 | 136.2 Ų | 136.2 | 95% | 0.951 | 73% | 0.732 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -106.8 | -0.9 | 176.9 | -61.4 | 175.9 | 67 | 0 | 0 | 113.5 | N46 | N46-M48 PolarHBondContact O-N 3.27Š|
| 49 | A | 75.4 | Confident | 67.9 | Low | 63 Ų | 63 | 134.4 Ų | 134.4 | 52% | 0.521 | 73% | 0.728 | S | S | . | * | S | Bend | trans | -79.4 | 127.1 | 175.6 | 0 | 0 | 0 | 0 | 0 | 110.2 | N46 K51 | N46-A49 HydrophobicContact CB-CB 3.9Å; N46-A49 WeakPolarHBondContact O-CB 3.39Å; N46-A49 PolarHBondContact O-N 2.62Å; A49-K51 PolarHBondContact O-N 2.98Å |
| 50 | S | 73.3 | Confident | 68.1 | Low | 105 Ų | 105 | 136.9 Ų | 136.9 | 73% | 0.734 | 73% | 0.728 | S | S | * | * | | | trans | -75.5 | 112.2 | -178.4 | 50.8 | 0 | 0 | 0 | 0 | 111.4 | V52 | S50-V52 PolarHBondContact O-N 3.03Š|
| 51 | K | 76 | Confident | 68.5 | Low | 133 Ų | 133 | 138.4 Ų | 138.4 | 58% | 0.578 | 73% | 0.731 | S | S | * | * | | | trans | -77.8 | 28.1 | 178.3 | -68.9 | -173.4 | 176.4 | -179.8 | 0 | 114.1 | A49 F53 A54 E57 | A49-K51 PolarHBondContact O-N 2.98Å; K51-F53 VanDerWaalsContact C-N 3.28Å; K51-F53 PolarHBondContact O-N 2.69Å; K51-A54 HydrophobicContact CB-CB 3.98Å; K51-A54 HydrophobicContact CG-CB 4.46Å; K51-A54 WeakPolarHBondContact O-CB 3.33Å; K51-A54 PolarHBondContact O-N 2.84Å; K51-A54 VanDerWaalsContact O-N 3.1Å; K51-E57 IonicContact NZ-OE1 2.57Å; K51-E57 IonicContact NZ-OE2 2.62Å; K51-E57 PolarHBondContact NZ-OE2 2.75Å |
| 52 | V | 80.2 | Confident | 68.6 | Low | 110 Ų | 110 | 138.7 Ų | 138.7 | 67% | 0.667 | 73% | 0.731 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -62.6 | -30.7 | -167.9 | 174.5 | 0 | 0 | 0 | 0 | 113.7 | S50 | S50-V52 PolarHBondContact O-N 3.03Š|
| 53 | F | 83.1 | Confident | 68.8 | Low | 205 Ų | 205 | 136.1 Ų | 136.1 | 90% | 0.899 | 73% | 0.727 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -112.5 | 12.1 | 176.6 | -59.8 | -74.5 | 0 | 0 | 0 | 113.2 | K51 | K51-F53 VanDerWaalsContact C-N 3.28Å; K51-F53 PolarHBondContact O-N 2.69Å |
| 54 | A | 76.9 | Confident | 68.7 | Low | 58 Ų | 58 | 135.2 Ų | 135.2 | 48% | 0.479 | 72% | 0.723 | S | S | . | * | S | Bend | trans | -75 | 150.2 | 173.5 | 0 | 0 | 0 | 0 | 0 | 109.9 | K51 | K51-A54 HydrophobicContact CB-CB 3.98Å; K51-A54 HydrophobicContact CG-CB 4.46Å; K51-A54 WeakPolarHBondContact O-CB 3.33Å; K51-A54 PolarHBondContact O-N 2.84Å; K51-A54 VanDerWaalsContact O-N 3.1Å |
| 55 | A | 79.6 | Confident | 68.5 | Low | 86 Ų | 86 | 135.6 Ų | 135.6 | 71% | 0.711 | 73% | 0.725 | S | S | * | * | | | trans | -55.1 | 144.9 | 168.6 | 0 | 0 | 0 | 0 | 0 | 110 | E57 | A55-E57 PolarHBondContact O-N 3.24Š|
| 56 | P | 69.8 | Low | 68.4 | Low | 134 Ų | 134 | 134.5 Ų | 134.5 | 87% | 0.87 | 72% | 0.717 | S | S | * | * | | | trans | -62.1 | 104.2 | 179.9 | 25.2 | -33.5 | 0 | 0 | 0 | 109.7 | E58 | P56-E58 PolarHBondContact O-N 2.98Š|
| 57 | E | 68.9 | Low | 67.9 | Low | 130 Ų | 130 | 134.5 Ų | 134.5 | 61% | 0.607 | 72% | 0.717 | S | S | * | * | | | trans | -69.3 | 113.1 | 175.2 | -172.4 | 176.1 | 165.7 | 0 | 0 | 108 | K51 A55 | K51-E57 IonicContact NZ-OE1 2.57Å; K51-E57 IonicContact NZ-OE2 2.62Å; K51-E57 PolarHBondContact NZ-OE2 2.75Å; A55-E57 PolarHBondContact O-N 3.24Å |
| 58 | E | 66.4 | Low | 67.3 | Low | 166 Ų | 166 | 129.2 Ų | 129.2 | 78% | 0.776 | 70% | 0.704 | S | S | * | * | | | trans | -52.2 | 130.1 | 176.7 | -171.4 | 175.1 | -160.1 | 0 | 0 | 109.1 | P56 Q60 | P56-E58 PolarHBondContact O-N 2.98Å; E58-Q60 PolarHBondContact O-N 3.27Å |
| 59 | P | 63.4 | Low | 66.7 | Low | 118 Ų | 118 | 125.9 Ų | 125.9 | 77% | 0.766 | 70% | 0.696 | S | S | * | * | | | trans | -67.7 | 94.3 | -171.4 | 26.8 | -34.6 | 0 | 0 | 0 | 109.8 | N61 | P59-N61 PolarHBondContact O-N 3.35Š|
| 60 | Q | 59.1 | Low | 65.9 | Low | 158 Ų | 158 | 126.5 Ų | 126.5 | 74% | 0.738 | 71% | 0.709 | S | S | * | * | | | trans | -53.9 | 110.1 | 175.6 | -76.2 | -166.1 | -17.4 | 0 | 0 | 108.6 | E58 V62 | E58-Q60 PolarHBondContact O-N 3.27Å; Q60-V62 PolarHBondContact O-N 3.22Å |
| 61 | N | 59.3 | Low | 65.4 | Low | 155 Ų | 155 | 123 Ų | 123 | 83% | 0.829 | 69% | 0.69 | S | S | * | * | | | trans | -72.8 | 73 | 179.2 | -165.3 | -39.1 | 0 | 0 | 0 | 108.7 | P59 S63 | P59-N61 PolarHBondContact O-N 3.35Å; N61-S63 PolarHBondContact O-N 3.27Å |
| 62 | V | 53.3 | Low | 64.8 | Low | 106 Ų | 106 | 126.2 Ų | 126.2 | 64% | 0.642 | 70% | 0.704 | S | S | * | * | | | trans | -65.1 | 104.6 | 172.5 | -74.6 | 0 | 0 | 0 | 0 | 107.2 | Q60 R64 | Q60-V62 PolarHBondContact O-N 3.22Å; V62-R64 PolarHBondContact O-N 2.91Å |
| 63 | S | 62.1 | Low | 64.1 | Low | 105 Ų | 105 | 126.1 Ų | 126.1 | 73% | 0.734 | 71% | 0.708 | S | S | * | * | | | trans | -44.1 | 103 | 178.5 | 178.7 | 0 | 0 | 0 | 0 | 109.9 | N61 R65 | N61-S63 PolarHBondContact O-N 3.27Å; S63-R65 PolarHBondContact O-N 2.84Å |
| 64 | R | 58.5 | Low | 62.9 | Low | 180 Ų | 180 | 120.3 Ų | 120.3 | 68% | 0.679 | 69% | 0.693 | S | S | * | * | | | trans | -68.3 | 106.4 | -174.6 | -69.9 | -159.1 | -165.7 | -132.7 | 10.8 | 107 | V62 S66 F77 | V62-R64 PolarHBondContact O-N 2.91Å; R64-S66 VanDerWaalsContact C-N 3.3Å; R64-S66 PolarHBondContact O-N 2.96Å; R64-F77 PolarHBondContact NH2-O 2.84Å |
| 65 | R | 61.7 | Low | 62.4 | Low | 226 Ų | 226 | 120.6 Ų | 120.6 | 85% | 0.853 | 70% | 0.701 | S | S | * | * | | | trans | -57.3 | 93.7 | 177.6 | -66.5 | 177.1 | 72.2 | -154.9 | 5.7 | 109.6 | S63 N67 | S63-R65 PolarHBondContact O-N 2.84Å; R65-N67 VanDerWaalsContact C-N 3.34Å; R65-N67 PolarHBondContact O-N 3Å |
| 66 | S | 64.3 | Low | 61.6 | Low | 75 Ų | 75 | 122.6 Ų | 122.6 | 52% | 0.524 | 70% | 0.699 | S | S | . | * | | | trans | -62.6 | 94.4 | 167.3 | 155.5 | 0 | 0 | 0 | 0 | 108.2 | R64 G71 | R64-S66 VanDerWaalsContact C-N 3.3Å; R64-S66 PolarHBondContact O-N 2.96Å; S66-G71 PolarHBondContact OG-O 2.91Å |
| 67 | N | 53.8 | Low | 61.4 | Low | 112 Ų | 112 | 123.4 Ų | 123.4 | 60% | 0.599 | 69% | 0.689 | S | S | * | * | | | trans | -142.8 | 122.7 | 168.1 | -145.5 | 14.6 | 0 | 0 | 0 | 106.3 | R65 P69 | R65-N67 VanDerWaalsContact C-N 3.34Å; R65-N67 PolarHBondContact O-N 3Å; N67-P69 WeakPolarHBondContact OD1-CD 3.35Å |
| 68 | P | 57 | Low | 61 | Low | 95 Ų | 95 | 119.5 Ų | 119.5 | 62% | 0.617 | 68% | 0.684 | S | S | * | * | S | Bend | cis | -78.1 | 157.1 | 40.8 | 29.4 | -37.8 | 0 | 0 | 0 | 115.7 | G70 G71 | P68-G70 PolarHBondContact O-N 3.13Å; P68-G71 PolarHBondContact O-N 2.77Å; P68-G71 VanDerWaalsContact O-N 3.13Å |
| 69 | P | 59.3 | Low | 60.7 | Low | 123 Ų | 123 | 120.3 Ų | 120.3 | 80% | 0.799 | 69% | 0.687 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.9 | 101 | -173 | 29.3 | -33.2 | 0 | 0 | 0 | 109.7 | N67 | N67-P69 WeakPolarHBondContact OD1-CD 3.35Š|
| 70 | G | 57.9 | Low | 60.4 | Low | 77 Ų | 77 | 120.7 Ų | 120.7 | 79% | 0.794 | 69% | 0.69 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 116.6 | -1.5 | -177.4 | 0 | 0 | 0 | 0 | 0 | 115.3 | P68 K72 | P68-G70 PolarHBondContact O-N 3.13Å; G70-K72 PolarHBondContact O-N 3.34Å |
| 71 | G | 62.6 | Low | 60.5 | Low | 32 Ų | 32 | 121.5 Ų | 121.5 | 33% | 0.33 | 69% | 0.694 | S | S | . | * | | | trans | -77.1 | 107.3 | 171.9 | 0 | 0 | 0 | 0 | 0 | 111.6 | S66 P68 S73 | S66-G71 PolarHBondContact OG-O 2.91Å; P68-G71 PolarHBondContact O-N 2.77Å; P68-G71 VanDerWaalsContact O-N 3.13Å; G71-S73 PolarHBondContact O-N 2.76Å |
| 72 | K | 64 | Low | 60.6 | Low | 199 Ų | 199 | 118 Ų | 118 | 87% | 0.865 | 69% | 0.686 | S | S | * | * | | | trans | -47.8 | 137.4 | 170.5 | -54.5 | 174.9 | -171.9 | 179.7 | 0 | 109.3 | G70 S74 | G70-K72 PolarHBondContact O-N 3.34Å; K72-S74 PolarHBondContact O-N 3.28Å |
| 73 | S | 65.1 | Low | 60.5 | Low | 109 Ų | 109 | 118.4 Ų | 118.4 | 76% | 0.762 | 69% | 0.691 | S | S | * | * | | | trans | -60.3 | 95.8 | 179.6 | 50.6 | 0 | 0 | 0 | 0 | 110.7 | G71 G75 | G71-S73 PolarHBondContact O-N 2.76Å; S73-G75 PolarHBondContact O-N 2.91Å; S73-G75 VanDerWaalsContact O-N 3.08Å |
| 74 | S | 58.3 | Low | 60.5 | Low | 82 Ų | 82 | 118.4 Ų | 118.4 | 57% | 0.573 | 69% | 0.691 | S | S | * | * | | | trans | -64.1 | 111.7 | 174.9 | 57 | 0 | 0 | 0 | 0 | 107.9 | K72 I76 | K72-S74 PolarHBondContact O-N 3.28Å; S74-I76 PolarHBondContact O-N 2.95Å |
| 75 | G | 66.4 | Low | 60.5 | Low | 64 Ų | 64 | 117.7 Ų | 117.7 | 66% | 0.66 | 70% | 0.695 | S | S | * | * | G | 310 helix | trans | -64 | 19.2 | -175.5 | 0 | 0 | 0 | 0 | 0 | 116.1 | S73 F77 G78 | S73-G75 PolarHBondContact O-N 2.91Å; S73-G75 VanDerWaalsContact O-N 3.08Å; G75-F77 PolarHBondContact O-N 2.93Å; G75-F77 VanDerWaalsContact O-N 3.13Å; G75-G78 PolarHBondContact O-N 2.99Å; G75-G78 VanDerWaalsContact O-N 3.15Å |
| 76 | I | 63.4 | Low | 60 | Low | 128 Ų | 128 | 111.8 Ų | 111.8 | 66% | 0.656 | 69% | 0.686 | S | S | * | * | G | 310 helix | trans | -58.7 | -23.5 | -177.9 | -61.2 | 170.5 | 0 | 0 | 0 | 112.5 | S74 | S74-I76 PolarHBondContact O-N 2.95Š|
| 77 | F | 64.1 | Low | 60 | Low | 152 Ų | 152 | 117.3 Ų | 117.3 | 67% | 0.667 | 70% | 0.704 | S | S | * | * | G | 310 helix | trans | -127.1 | 17 | 178.3 | -52.7 | -73.3 | 0 | 0 | 0 | 113.2 | R64 G75 | R64-F77 PolarHBondContact NH2-O 2.84Å; G75-F77 PolarHBondContact O-N 2.93Å; G75-F77 VanDerWaalsContact O-N 3.13Å |
| 78 | G | 60.9 | Low | 60.4 | Low | 48 Ų | 48 | 122.3 Ų | 122.3 | 50% | 0.495 | 71% | 0.714 | S | S | . | * | S | Bend | trans | -97.2 | 158.4 | 168.6 | 0 | 0 | 0 | 0 | 0 | 110.3 | G75 | G75-G78 PolarHBondContact O-N 2.99Å; G75-G78 VanDerWaalsContact O-N 3.15Å |
| 79 | E | 60.1 | Low | 60.3 | Low | 182 Ų | 182 | 123.5 Ų | 123.5 | 85% | 0.85 | 72% | 0.722 | S | S | * | * | | | trans | -54.5 | 146.6 | 159.9 | -169.7 | 173.7 | -166.7 | 0 | 0 | 109.1 | E81 | E79-E81 VanDerWaalsContact C-N 3.3Å; E79-E81 PolarHBondContact O-N 2.9Å |
| 80 | P | 57.4 | Low | 60.5 | Low | 126 Ų | 126 | 123.5 Ų | 123.5 | 82% | 0.818 | 72% | 0.72 | S | S | * | * | | | trans | -64.8 | 90.2 | -179.6 | 26.5 | -36 | 0 | 0 | 0 | 111.1 | A82 | P80-A82 PolarHBondContact O-N 2.88Š|
| 81 | E | 61 | Low | 60.6 | Low | 176 Ų | 176 | 124.2 Ų | 124.2 | 82% | 0.822 | 71% | 0.71 | S | S | * | * | | | trans | -52.6 | 128.6 | 170.8 | -170.2 | 177.3 | 165.4 | 0 | 0 | 108.6 | E79 | E79-E81 VanDerWaalsContact C-N 3.3Å; E79-E81 PolarHBondContact O-N 2.9Å |
| 82 | A | 61.1 | Low | 60.3 | Low | 81 Ų | 81 | 129.6 Ų | 129.6 | 67% | 0.669 | 74% | 0.739 | S | S | * | * | | | trans | -49.4 | 135.4 | -176.4 | 0 | 0 | 0 | 0 | 0 | 109.6 | P80 S84 | P80-A82 PolarHBondContact O-N 2.88Å; A82-S84 PolarHBondContact O-N 2.8Å |
| 83 | P | 51.6 | Low | 59.9 | Low | 115 Ų | 115 | 122.7 Ų | 122.7 | 75% | 0.747 | 73% | 0.725 | S | S | * | * | | | trans | -55.4 | 107.4 | -163.5 | 21.4 | -33.9 | 0 | 0 | 0 | 110.1 | Q85 | P83-Q85 PolarHBondContact O-N 3.32Š|
| 84 | S | 61.3 | Low | 59.5 | Low | 104 Ų | 104 | 120.3 Ų | 120.3 | 73% | 0.727 | 72% | 0.718 | S | S | * | * | | | trans | -56.5 | 115.2 | 175.4 | 45.9 | 0 | 0 | 0 | 0 | 106.7 | A82 P86 | A82-S84 PolarHBondContact O-N 2.8Å; S84-P86 VanDerWaalsContact O-N 3.17Å |
| 85 | Q | 58.3 | Low | 59.5 | Low | 165 Ų | 165 | 121.9 Ų | 121.9 | 77% | 0.771 | 74% | 0.736 | S | S | * | * | | | trans | -49 | 127 | -175.7 | -75.5 | -72 | -29.2 | 0 | 0 | 107.7 | P83 Q87 | P83-Q85 PolarHBondContact O-N 3.32Å; Q85-Q87 PolarHBondContact O-N 3.04Å |
| 86 | P | 53.2 | Low | 58.9 | Low | 103 Ų | 103 | 123.6 Ų | 123.6 | 67% | 0.669 | 74% | 0.737 | S | S | * | * | | | trans | -60.4 | 105 | -177 | 23.5 | -32.6 | 0 | 0 | 0 | 107.4 | S84 R88 | S84-P86 VanDerWaalsContact O-N 3.17Å; P86-R88 PolarHBondContact O-N 3.19Å |
| 87 | Q | 62.3 | Low | 58.5 | Low | 190 Ų | 190 | 121.6 Ų | 121.6 | 89% | 0.888 | 74% | 0.735 | S | S | * | * | | | trans | -70 | 83.8 | -179.1 | -171.4 | 175.7 | -7.4 | 0 | 0 | 106.6 | Q85 | Q85-Q87 PolarHBondContact O-N 3.04Š|
| 88 | R | 62.6 | Low | 58.3 | Low | 217 Ų | 217 | 120.3 Ų | 120.3 | 82% | 0.819 | 74% | 0.735 | S | S | * | * | P | Polyproline II helix | trans | -49.6 | 125 | 178.3 | -75.9 | -179 | -109.4 | 168.6 | -4.8 | 106.5 | P86 V90 | P86-R88 PolarHBondContact O-N 3.19Å; R88-V90 PolarHBondContact O-N 2.81Å |
| 89 | P | 55.4 | Low | 58.6 | Low | 120 Ų | 120 | 124 Ų | 124 | 78% | 0.779 | 74% | 0.742 | S | S | * | * | P | Polyproline II helix | trans | -57.6 | 120.5 | 174.7 | 24.3 | -32.2 | 0 | 0 | 0 | 106.9 | P91 | P89-P91 WeakPolarHBondContact O-CD 2.98Å; P89-P91 VanDerWaalsContact O-N 3.13Å |
| 90 | V | 63.4 | Low | 58.6 | Low | 124 Ų | 124 | 125 Ų | 125 | 75% | 0.752 | 74% | 0.744 | S | S | * | * | P | Polyproline II helix | trans | -57.2 | 120.5 | 171.6 | 178.3 | 0 | 0 | 0 | 0 | 105.6 | R88 | R88-V90 PolarHBondContact O-N 2.81Š|
| 91 | P | 60.8 | Low | 58.4 | Low | 91 Ų | 91 | 122.4 Ų | 122.4 | 59% | 0.591 | 74% | 0.739 | S | S | * | * | P | Polyproline II helix | trans | -60.5 | 137.8 | 179.3 | 25.1 | -33.2 | 0 | 0 | 0 | 108.3 | P89 G93 | P89-P91 WeakPolarHBondContact O-CD 2.98Å; P89-P91 VanDerWaalsContact O-N 3.13Å; P91-G93 PolarHBondContact O-N 3Å |
| 92 | P | 55.7 | Low | 57.6 | Low | 145 Ų | 145 | 118 Ų | 118 | 94% | 0.942 | 73% | 0.728 | S | S | * | * | S | Bend | trans | -68.1 | 86.8 | 174.8 | 28.2 | -33.5 | 0 | 0 | 0 | 109 | | |
| 93 | G | 56.2 | Low | 57.2 | Low | 55 Ų | 55 | 118.5 Ų | 118.5 | 57% | 0.567 | 73% | 0.732 | S | S | * | * | | | trans | 155.6 | 62.3 | -166.3 | 0 | 0 | 0 | 0 | 0 | 111.3 | P91 | P91-G93 PolarHBondContact O-N 3Š|
| 94 | G | 55.8 | Low | 57.2 | Low | 59 Ų | 59 | 121.4 Ų | 121.4 | 61% | 0.608 | 74% | 0.736 | S | S | * | * | | | trans | -74.4 | 128.4 | 175.7 | 0 | 0 | 0 | 0 | 0 | 112.3 | S96 | G94-S96 VanDerWaalsContact C-N 3.25Å; G94-S96 PolarHBondContact O-N 2.84Å |
| 95 | A | 57.6 | Low | 56.4 | Low | 115 Ų | 115 | 122 Ų | 122 | 95% | 0.95 | 74% | 0.74 | S | S | * | * | S | Bend | trans | 51.5 | 15 | 156.2 | 0 | 0 | 0 | 0 | 0 | 120.1 | | |
| 96 | S | 54.8 | Low | 55.8 | Low | 100 Ų | 100 | 120.1 Ų | 120.1 | 70% | 0.699 | 74% | 0.74 | S | S | * | * | | | trans | -111.7 | 4.6 | 177.7 | 63.7 | 0 | 0 | 0 | 0 | 115.1 | G94 N98 | G94-S96 VanDerWaalsContact C-N 3.25Å; G94-S96 PolarHBondContact O-N 2.84Å; S96-N98 PolarHBondContact O-N 3.03Å |
| 97 | S | 54.1 | Low | 56.1 | Low | 86 Ų | 86 | 120.8 Ų | 120.8 | 60% | 0.601 | 74% | 0.744 | S | S | * | * | | | trans | -75.1 | 90.5 | 177.8 | 62.3 | 0 | 0 | 0 | 0 | 111.5 | I99 | S97-I99 PolarHBondContact O-N 3.13Š|
| 98 | N | 60.2 | Low | 55.4 | Low | 124 Ų | 124 | 118.2 Ų | 118.2 | 66% | 0.663 | 74% | 0.741 | S | S | * | * | | | trans | -64.2 | 72.9 | 165.3 | -95.3 | 7.2 | 0 | 0 | 0 | 110.6 | S96 F100 S102 | S96-N98 PolarHBondContact O-N 3.03Å; N98-F100 VanDerWaalsContact C-N 3.31Å; N98-S102 PolarHBondContact ND2-OG 3.11Å; N98-S102 VanDerWaalsContact ND2-OG 3.16Å |
| 99 | I | 68.3 | Low | 54.7 | Low | 126 Ų | 126 | 113.8 Ų | 113.8 | 65% | 0.646 | 74% | 0.738 | S | S | * | * | | | trans | -74.6 | -24.3 | -179.2 | -67.9 | 167 | 0 | 0 | 0 | 111.2 | S97 | S97-I99 PolarHBondContact O-N 3.13Š|
| 100 | F | 60.4 | Low | 54.7 | Low | 204 Ų | 204 | 113.2 Ų | 113.2 | 90% | 0.895 | 74% | 0.737 | S | S | * | * | S | Bend | trans | -109.4 | 59.5 | 179.4 | -63.8 | -72.1 | 0 | 0 | 0 | 112.8 | N98 | N98-F100 VanDerWaalsContact C-N 3.31Š|
| 101 | G | 53.2 | Low | 54.3 | Low | 70 Ų | 70 | 112.8 Ų | 112.8 | 72% | 0.722 | 74% | 0.737 | S | S | * | * | | | trans | 81.1 | 102.2 | 154 | 0 | 0 | 0 | 0 | 0 | 117.6 | | |
| 102 | S | 42.8 | Very low | 54.2 | Low | 83 Ų | 83 | 113.9 Ų | 113.9 | 58% | 0.58 | 75% | 0.746 | S | S | * | * | | | trans | -144 | 126.8 | 146.6 | 57.1 | 0 | 0 | 0 | 0 | 108.1 | N98 | N98-S102 PolarHBondContact ND2-OG 3.11Å; N98-S102 VanDerWaalsContact ND2-OG 3.16Å |
| 103 | A | 52.9 | Low | 54.5 | Low | 92 Ų | 92 | 118.6 Ų | 118.6 | 76% | 0.76 | 75% | 0.746 | S | S | * | * | | | trans | -69.8 | 173.8 | -176.4 | 0 | 0 | 0 | 0 | 0 | 113 | | |
| 104 | E | 52.4 | Low | 54.9 | Low | 177 Ų | 177 | 119.9 Ų | 119.9 | 83% | 0.827 | 75% | 0.746 | S | S | * | * | | | trans | 76.2 | 95.9 | 166.8 | -129.9 | 61 | -151.8 | 0 | 0 | 118.2 | | |
| 105 | S | 44.1 | Very low | 55.5 | Low | 115 Ų | 115 | 123.7 Ų | 123.7 | 80% | 0.804 | 75% | 0.748 | S | S | * | * | | | | 176.3 | 156.4 | 108.6 | -164.5 | 0 | 0 | 0 | 0 | 112.5 | | |
| 106 | T | 45.9 | Very low | 56.2 | Low | 127 Ų | 127 | 124.3 Ų | 124.3 | 78% | 0.779 | 74% | 0.742 | S | S | * | * | | | trans | -88.3 | 174.9 | -166.8 | 35.7 | 0 | 0 | 0 | 0 | 113.9 | | |
| 107 | P | 59.2 | Low | 56.7 | Low | 117 Ų | 117 | 126.6 Ų | 126.6 | 76% | 0.76 | 75% | 0.746 | S | S | * | * | | | trans | -96.5 | -158.6 | -146.3 | 40.9 | -39.7 | 0 | 0 | 0 | 115.1 | | |
| 108 | V | 47.3 | Very low | 57.6 | Low | 135 Ų | 135 | 130.6 Ų | 130.6 | 82% | 0.818 | 75% | 0.752 | S | S | * | * | | | trans | 90.1 | 118.9 | -178.8 | -174.5 | 0 | 0 | 0 | 0 | 111.4 | | |
| 109 | V | 49.1 | Very low | 57.9 | Low | 124 Ų | 124 | 128.9 Ų | 128.9 | 75% | 0.752 | 75% | 0.748 | S | S | * | * | | | cis | -133.5 | 141.4 | 26.9 | -179.2 | 0 | 0 | 0 | 0 | 111.4 | P111 | V109-P111 WeakPolarHBondContact O-CD 3.43Š|
| 110 | S | 54.7 | Low | 58 | Low | 108 Ų | 108 | 131 Ų | 131 | 76% | 0.755 | 75% | 0.753 | S | S | * | * | | | trans | -90.9 | 115.2 | 166.5 | 42.3 | 0 | 0 | 0 | 0 | 111.7 | S112 | S110-S112 PolarHBondContact O-N 2.68Å; S110-S112 VanDerWaalsContact O-N 3.14Å |
| 111 | P | 54.6 | Low | 58.3 | Low | 115 Ų | 115 | 127.8 Ų | 127.8 | 75% | 0.747 | 75% | 0.745 | S | S | * | * | | | trans | -80.3 | 97.7 | 175.3 | 30.9 | -32 | 0 | 0 | 0 | 110 | V109 R113 | V109-P111 WeakPolarHBondContact O-CD 3.43Å; P111-R113 PolarHBondContact O-N 2.82Å |
| 112 | S | 60.1 | Low | 58.7 | Low | 114 Ų | 114 | 130.4 Ų | 130.4 | 80% | 0.797 | 74% | 0.742 | S | S | * | * | | | trans | -62.8 | 91.6 | 173.1 | 40 | 0 | 0 | 0 | 0 | 110.9 | S110 S114 | S110-S112 PolarHBondContact O-N 2.68Å; S110-S112 VanDerWaalsContact O-N 3.14Å; S112-S114 PolarHBondContact O-N 3Å |
| 113 | R | 60.2 | Low | 59.4 | Low | 245 Ų | 245 | 134.2 Ų | 134.2 | 93% | 0.925 | 76% | 0.755 | S | S | * | * | | | trans | -79.5 | 76.2 | -169.4 | -152.7 | 175.7 | -165.7 | -179.6 | 4.5 | 111.8 | P111 H115 | P111-R113 PolarHBondContact O-N 2.82Å; R113-H115 PolarHBondContact O-N 2.57Å |
| 114 | S | 65.8 | Low | 59.3 | Low | 82 Ų | 82 | 135 Ų | 135 | 57% | 0.573 | 76% | 0.755 | S | S | * | * | | | trans | -64.7 | 120.3 | 172.6 | 57.5 | 0 | 0 | 0 | 0 | 110.9 | S112 | S112-S114 PolarHBondContact O-N 3Š|
| 115 | H | 67.2 | Low | 59.3 | Low | 139 Ų | 139 | 132.7 Ų | 132.7 | 64% | 0.644 | 75% | 0.753 | S | S | * | * | | | trans | -61.8 | 140.7 | 176.2 | -163.3 | -88.1 | 0 | 0 | 0 | 110.7 | R113 N117 K118 | R113-H115 PolarHBondContact O-N 2.57Å; H115-N117 PolarHBondContact O-N 3.1Å; H115-K118 PolarHBondContact O-N 3.21Å |
| 116 | P | 73.5 | Confident | 59.3 | Low | 127 Ų | 127 | 129.5 Ų | 129.5 | 83% | 0.825 | 74% | 0.739 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -65.8 | 6.8 | -171.6 | 25.7 | -37.2 | 0 | 0 | 0 | 116.5 | | |
| 117 | N | 64.4 | Low | 59.2 | Low | 148 Ų | 148 | 129.8 Ų | 129.8 | 79% | 0.791 | 74% | 0.742 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -139.8 | 32.6 | 177.9 | -160.6 | 22.3 | 0 | 0 | 0 | 112.4 | H115 | H115-N117 PolarHBondContact O-N 3.1Š|
| 118 | K | 73.2 | Confident | 58.6 | Low | 170 Ų | 170 | 133.2 Ų | 133.2 | 74% | 0.739 | 75% | 0.748 | S | S | * | * | | | trans | -115.3 | 117.5 | 172.5 | -161 | 170.7 | -173.6 | -179.7 | 0 | 109.4 | H115 | H115-K118 PolarHBondContact O-N 3.21Š|
| 119 | P | 67.7 | Low | 58.8 | Low | 88 Ų | 88 | 131.7 Ų | 131.7 | 57% | 0.571 | 74% | 0.741 | S | S | * | * | | | trans | -60.8 | 146.6 | 174.8 | 25.3 | -33 | 0 | 0 | 0 | 110.5 | D121 | P119-D121 WeakPolarHBondContact CG-OD2 3.25Å; P119-D121 PolarHBondContact O-N 3.21Å |
| 120 | K | 69.9 | Low | 58.1 | Low | 172 Ų | 172 | 135 Ų | 135 | 75% | 0.748 | 75% | 0.749 | S | S | * | * | | | trans | -83.4 | 64.6 | 177.2 | -80.8 | -179.8 | 173.6 | 175.4 | 0 | 110.4 | N122 | K120-N122 PolarHBondContact O-N 2.82Š|
| 121 | D | 67.1 | Low | 57.6 | Low | 136 Ų | 136 | 135.3 Ų | 135.3 | 73% | 0.727 | 75% | 0.75 | S | S | * | * | | | trans | -75.7 | 72.5 | 171 | -59.4 | -41.4 | 0 | 0 | 0 | 109.6 | P119 | P119-D121 WeakPolarHBondContact CG-OD2 3.25Å; P119-D121 PolarHBondContact O-N 3.21Å |
| 122 | N | 61.4 | Low | 57 | Low | 125 Ų | 125 | 135.9 Ų | 135.9 | 67% | 0.668 | 75% | 0.754 | S | S | * | * | | | trans | -113.7 | 59 | 169.8 | -62.4 | -92.1 | 0 | 0 | 0 | 108.8 | K120 S124 | K120-N122 PolarHBondContact O-N 2.82Å; N122-S124 PolarHBondContact O-N 3.31Å |
| 123 | L | 57.2 | Low | 55.8 | Low | 162 Ų | 162 | 134.6 Ų | 134.6 | 85% | 0.848 | 75% | 0.751 | S | S | * | * | | | trans | -67.3 | 87.6 | 148.7 | -95.1 | 138.1 | 0 | 0 | 0 | 106.4 | V125 | L123-V125 PolarHBondContact O-N 2.95Š|
| 124 | S | 51.4 | Low | 55.2 | Low | 108 Ų | 108 | 128.9 Ų | 128.9 | 76% | 0.755 | 75% | 0.745 | S | S | * | * | | | trans | -69 | 74.9 | 169.9 | -60.8 | 0 | 0 | 0 | 0 | 109.2 | N122 G126 | N122-S124 PolarHBondContact O-N 3.31Å; S124-G126 PolarHBondContact O-N 2.74Å |
| 125 | V | 52.4 | Low | 53.8 | Low | 129 Ų | 129 | 134 Ų | 134 | 78% | 0.782 | 76% | 0.76 | S | S | * | * | | | trans | -63.5 | 113.6 | 157 | -178.2 | 0 | 0 | 0 | 0 | 105.3 | L123 | L123-V125 PolarHBondContact O-N 2.95Š|
| 126 | G | 43.1 | Very low | 52.4 | Low | 49 Ų | 49 | 131.3 Ų | 131.3 | 51% | 0.505 | 76% | 0.762 | S | S | . | * | | | trans | -63.1 | 163 | -177 | 0 | 0 | 0 | 0 | 0 | 111.9 | S124 E128 | S124-G126 PolarHBondContact O-N 2.74Å; G126-E128 PolarHBondContact O-N 2.79Å |
| 127 | P | 44.1 | Very low | 50.7 | Low | 132 Ų | 132 | 134.3 Ų | 134.3 | 86% | 0.857 | 76% | 0.762 | S | S | * | * | | | trans | -69.6 | 101.4 | 174.7 | 30 | -33.1 | 0 | 0 | 0 | 109.6 | P129 | P127-P129 VanDerWaalsContact C-CD 3.46Å; P127-P129 VanDerWaalsContact O-CD 3.25Å; P127-P129 WeakPolarHBondContact O-CD 3.39Å |
| 128 | E | 46.7 | Very low | 49.3 | Very low | 189 Ų | 189 | 133.9 Ų | 133.9 | 88% | 0.883 | 76% | 0.764 | S | S | * | * | | | trans | -103.9 | 93.1 | 159.3 | -172.7 | 173 | -140.4 | 0 | 0 | 108.2 | G126 | G126-E128 PolarHBondContact O-N 2.79Š|
| 129 | P | 50.8 | Low | 47.7 | Very low | 104 Ų | 104 | 131 Ų | 131 | 68% | 0.675 | 77% | 0.766 | S | S | * | * | | | trans | -87.4 | 120.6 | 164 | 33.2 | -27.6 | 0 | 0 | 0 | 108.9 | P127 | P127-P129 VanDerWaalsContact C-CD 3.46Å; P127-P129 VanDerWaalsContact O-CD 3.25Å; P127-P129 WeakPolarHBondContact O-CD 3.39Å |
| 130 | E | 34.9 | Very low | 46.4 | Very low | 194 Ų | 194 | 135.8 Ų | 135.8 | 91% | 0.907 | 78% | 0.78 | S | S | * | * | | | trans | -173.3 | 118.1 | 132.8 | -103.6 | 163.6 | -144.4 | 0 | 0 | 111.4 | | |
| 131 | S | 43.3 | Very low | 45.1 | Very low | 113 Ų | 113 | 133 Ų | 133 | 79% | 0.79 | 78% | 0.78 | S | S | * | * | | | trans | -113.9 | 139.5 | 156.4 | 51.1 | 0 | 0 | 0 | 0 | 106.3 | | |
| 132 | P | 42.6 | Very low | 43.4 | Very low | 127 Ų | 127 | 130.6 Ų | 130.6 | 83% | 0.825 | 78% | 0.779 | S | S | * | * | | | | -142.2 | -175.3 | 88.7 | 39.3 | -21.7 | 0 | 0 | 0 | 111.2 | | |
| 133 | A | 34.3 | Very low | 42.1 | Very low | 88 Ų | 88 | 130.6 Ų | 130.6 | 73% | 0.727 | 78% | 0.783 | S | S | * | * | | | cis | -154.2 | 169.9 | 19.4 | 0 | 0 | 0 | 0 | 0 | 111.1 | | |
| 134 | P | 48.1 | Very low | 40.9 | Very low | 124 Ų | 124 | 130.1 Ų | 130.1 | 81% | 0.805 | 77% | 0.774 | S | S | * | * | | | trans | -94.1 | 146.4 | 178.7 | 36 | -31.9 | 0 | 0 | 0 | 113.1 | | |
| 135 | E | 36.4 | Very low | 40.2 | Very low | 191 Ų | 191 | 131.6 Ų | 131.6 | 89% | 0.893 | 77% | 0.769 | S | S | * | * | | | trans | -129.6 | 148.6 | 163.3 | -76.6 | -155.7 | 165.6 | 0 | 0 | 112.7 | | |
| 136 | A | 38.3 | Very low | 39.3 | Very low | 82 Ų | 82 | 133 Ų | 133 | 68% | 0.678 | 77% | 0.767 | S | S | * | * | | | trans | -106.3 | 156.5 | -170.6 | 0 | 0 | 0 | 0 | 0 | 113.2 | | |
| 137 | K | 37.3 | Very low | 38.7 | Very low | 190 Ų | 190 | 136.6 Ų | 136.6 | 83% | 0.826 | 78% | 0.779 | S | S | * | * | | | trans | -176.6 | 107.2 | 147.4 | -91.6 | 136.5 | -166.6 | 170.6 | 0 | 106 | | |
| 138 | V | 35.1 | Very low | 38.7 | Very low | 139 Ų | 139 | 134.5 Ų | 134.5 | 84% | 0.842 | 77% | 0.773 | S | S | * | * | | | | 50.2 | 97.8 | 71.4 | -174.6 | 0 | 0 | 0 | 0 | 112.2 | | |
| 139 | S | 39.5 | Very low | 38.7 | Very low | 110 Ų | 110 | 131.3 Ų | 131.3 | 77% | 0.769 | 77% | 0.769 | S | S | * | * | | | trans | -163.7 | 117.1 | 139.3 | -160.8 | 0 | 0 | 0 | 0 | 111.5 | | |
| 140 | Q | 41.1 | Very low | 38.2 | Very low | 188 Ų | 188 | 132.6 Ų | 132.6 | 88% | 0.879 | 78% | 0.777 | S | S | * | * | | | trans | -114.2 | 146.1 | 151.5 | -72.2 | -175.4 | -7.8 | 0 | 0 | 106.6 | | |
| 141 | P | 42.5 | Very low | 38.4 | Very low | 113 Ų | 113 | 127.9 Ų | 127.9 | 73% | 0.734 | 77% | 0.771 | S | S | * | * | | | | -132.4 | 145.8 | 110 | 9.7 | 12.6 | 0 | 0 | 0 | 111.2 | | |
| 142 | A | 31.8 | Very low | 38.4 | Very low | 85 Ų | 85 | 128.8 Ų | 128.8 | 70% | 0.702 | 77% | 0.774 | S | S | * | * | | | | 54.5 | 127.9 | 80.3 | 0 | 0 | 0 | 0 | 0 | 112.4 | | |
| 143 | V | 32.9 | Very low | 38.1 | Very low | 125 Ų | 125 | 127.2 Ų | 127.2 | 76% | 0.758 | 77% | 0.772 | S | S | * | * | | | | -167.1 | 144.9 | 58.2 | 158.4 | 0 | 0 | 0 | 0 | 111.7 | | |
| 144 | K | 31.9 | Very low | 39 | Very low | 153 Ų | 153 | 128.6 Ų | 128.6 | 67% | 0.665 | 77% | 0.774 | S | S | * | * | | | trans | 21.7 | 156.6 | 149.4 | -55.4 | 158.5 | 112.3 | -116.3 | 0 | 124.7 | | |
| 145 | E | 36.7 | Very low | 38.8 | Very low | 139 Ų | 139 | 128 Ų | 128 | 65% | 0.65 | 77% | 0.769 | S | S | * | * | | | trans | 82.2 | 144.7 | 138.6 | -89.6 | 150.1 | 175.9 | 0 | 0 | 117.7 | | |
| 146 | E | 33 | Very low | 38.8 | Very low | 158 Ų | 158 | 127.7 Ų | 127.7 | 74% | 0.738 | 77% | 0.765 | S | S | * | * | | | cis | -160.2 | 154.2 | -0.6 | -166.9 | 167.5 | 159.1 | 0 | 0 | 112.5 | | |
| 147 | V | 32.2 | Very low | 38.6 | Very low | 124 Ų | 124 | 131.9 Ų | 131.9 | 75% | 0.752 | 77% | 0.771 | S | S | * | * | | | trans | 10.6 | 108.5 | 153.6 | 179.8 | 0 | 0 | 0 | 0 | 118.2 | | |
| 148 | A | 42.8 | Very low | 38.7 | Very low | 88 Ų | 88 | 131.4 Ų | 131.4 | 73% | 0.727 | 77% | 0.771 | S | S | * | * | | | | 97.5 | 165.5 | 88.2 | 0 | 0 | 0 | 0 | 0 | 114.7 | | |
| 149 | P | 47.2 | Very low | 39.3 | Very low | 123 Ų | 123 | 129.5 Ų | 129.5 | 80% | 0.799 | 76% | 0.762 | S | S | * | * | | | trans | -103.5 | 169.2 | -156.2 | 40.3 | -37 | 0 | 0 | 0 | 115 | | |
| 150 | P | 39.6 | Very low | 39.6 | Very low | 130 Ų | 130 | 129.8 Ų | 129.8 | 84% | 0.844 | 76% | 0.761 | S | S | * | * | | | trans | -109.5 | 121 | 159.5 | 34.5 | -24.2 | 0 | 0 | 0 | 113 | | |
| 151 | A | 40.5 | Very low | 39.3 | Very low | 95 Ų | 95 | 125.9 Ų | 125.9 | 79% | 0.785 | 76% | 0.761 | S | S | * | * | | | trans | -120.2 | 145.2 | 146.2 | 0 | 0 | 0 | 0 | 0 | 106.9 | | |
| 152 | P | 43.4 | Very low | 39.2 | Very low | 133 Ų | 133 | 127.4 Ų | 127.4 | 86% | 0.864 | 77% | 0.768 | S | S | * | * | | | | -144.6 | 174.8 | 111 | 33.4 | -15.9 | 0 | 0 | 0 | 114 | | |
| 153 | A | 36.4 | Very low | 39.5 | Very low | 94 Ų | 94 | 129.4 Ų | 129.4 | 78% | 0.777 | 78% | 0.777 | S | S | * | * | | | trans | -105.8 | -112.1 | -166.6 | 0 | 0 | 0 | 0 | 0 | 115.8 | | |
| 154 | P | 51.3 | Low | 39.7 | Very low | 117 Ų | 117 | 127.6 Ų | 127.6 | 76% | 0.76 | 78% | 0.775 | S | S | * | * | | | | -108.5 | -167.2 | -111.8 | 43.2 | -32.5 | 0 | 0 | 0 | 112.5 | | |
| 155 | P | 44.5 | Very low | 40.1 | Very low | 110 Ų | 110 | 125.9 Ų | 125.9 | 71% | 0.714 | 78% | 0.782 | S | S | * | * | | | cis | -138.1 | -177.5 | 2.9 | 43.5 | -25.8 | 0 | 0 | 0 | 116.3 | | |
| 156 | K | 35.9 | Very low | 40.4 | Very low | 186 Ų | 186 | 124.9 Ų | 124.9 | 81% | 0.809 | 79% | 0.788 | S | S | * | * | | | | 172.2 | 149.1 | 125.8 | -92.5 | 170.3 | -179.8 | -174.6 | 0 | 110.7 | | |
| 157 | E | 35.6 | Very low | 41 | Very low | 170 Ų | 170 | 124.9 Ų | 124.9 | 79% | 0.794 | 79% | 0.793 | S | S | * | * | | | cis | 173.7 | 118.2 | -17.2 | 178.6 | 166.7 | -168.2 | 0 | 0 | 103.8 | | |
| 158 | E | 38.8 | Very low | 41.5 | Very low | 179 Ų | 179 | 124.5 Ų | 124.5 | 84% | 0.836 | 79% | 0.793 | S | S | * | * | | | trans | -94.3 | 177.6 | 172.5 | -125.5 | -163.3 | 144.2 | 0 | 0 | 108.7 | | |
| 159 | P | 46.9 | Very low | 41.7 | Very low | 100 Ų | 100 | 130.2 Ų | 130.2 | 65% | 0.649 | 80% | 0.801 | S | S | * | * | | | cis | -135.7 | -133.7 | -12.5 | 39.8 | -18 | 0 | 0 | 0 | 109.5 | | |
| 160 | P | 47.5 | Very low | 41.5 | Very low | 116 Ų | 116 | 129.9 Ų | 129.9 | 75% | 0.753 | 80% | 0.799 | S | S | * | * | | | | -119 | 166.4 | -51.7 | 31.8 | -16.5 | 0 | 0 | 0 | 113.2 | | |
| 161 | A | 34.9 | Very low | 41.5 | Very low | 105 Ų | 105 | 128.5 Ų | 128.5 | 87% | 0.868 | 80% | 0.798 | S | S | * | * | | | trans | -144.9 | 120.1 | 155.9 | 0 | 0 | 0 | 0 | 0 | 112.7 | | |
| 162 | V | 39.5 | Very low | 41.8 | Very low | 146 Ų | 146 | 128.6 Ų | 128.6 | 89% | 0.885 | 80% | 0.8 | S | S | * | * | | | trans | -70 | 141.6 | 179.4 | -83.7 | 0 | 0 | 0 | 0 | 114.4 | | |
| 163 | S | 38.8 | Very low | 42 | Very low | 126 Ų | 126 | 127 Ų | 127 | 88% | 0.881 | 80% | 0.797 | S | S | * | * | | | trans | -163 | 156.4 | 136.7 | 65.7 | 0 | 0 | 0 | 0 | 110 | | |
| 164 | A | 37.3 | Very low | 43.2 | Very low | 88 Ų | 88 | 126.6 Ų | 126.6 | 73% | 0.727 | 79% | 0.794 | S | S | * | * | | | trans | -129 | 143.9 | -162.7 | 0 | 0 | 0 | 0 | 0 | 114.9 | | |
| 165 | S | 38.8 | Very low | 43.2 | Very low | 116 Ų | 116 | 125.6 Ų | 125.6 | 81% | 0.811 | 79% | 0.787 | S | S | * | * | | | trans | 68.1 | 162.5 | 149.4 | -54.4 | 0 | 0 | 0 | 0 | 119.5 | | |
| 166 | P | 43.8 | Very low | 43.6 | Very low | 119 Ų | 119 | 125.3 Ų | 125.3 | 77% | 0.773 | 78% | 0.78 | S | S | * | * | | | cis | -125.1 | 176.5 | -18 | 35.3 | -17.8 | 0 | 0 | 0 | 114.5 | | |
| 167 | D | 44.9 | Very low | 44.6 | Very low | 157 Ų | 157 | 122.4 Ų | 122.4 | 84% | 0.84 | 77% | 0.769 | S | S | * | * | P | Polyproline II helix | trans | -67.7 | 149.5 | -178.4 | -53.3 | -78.4 | 0 | 0 | 0 | 116.3 | | |
| 168 | P | 43.8 | Very low | 45.7 | Very low | 116 Ų | 116 | 118.4 Ų | 118.4 | 75% | 0.753 | 76% | 0.757 | S | S | * | * | P | Polyproline II helix | trans | -93.8 | 117.4 | 153.8 | 33.7 | -26.3 | 0 | 0 | 0 | 111.5 | P170 | P168-P170 WeakPolarHBondContact O-CD 3.36Š|
| 169 | K | 47.1 | Very low | 46.7 | Very low | 209 Ų | 209 | 116 Ų | 116 | 91% | 0.909 | 75% | 0.747 | S | S | * | * | P | Polyproline II helix | trans | -63.7 | 140.4 | 160.6 | -90.5 | -179.5 | 175 | 173.8 | 0 | 110.2 | | |
| 170 | P | 41.6 | Very low | 47.2 | Very low | 116 Ų | 116 | 116.3 Ų | 116.3 | 75% | 0.753 | 74% | 0.742 | S | S | * | * | | | trans | -138.7 | 157.8 | 135.4 | 37.6 | -25.6 | 0 | 0 | 0 | 114.7 | P168 | P168-P170 WeakPolarHBondContact O-CD 3.36Š|
| 171 | A | 39.7 | Very low | 47.8 | Very low | 100 Ų | 100 | 117.1 Ų | 117.1 | 83% | 0.826 | 73% | 0.734 | S | S | * | * | | | trans | 65.6 | 130.3 | 162.7 | 0 | 0 | 0 | 0 | 0 | 118.7 | | |
| 172 | A | 47.4 | Very low | 49.2 | Very low | 98 Ų | 98 | 118.1 Ų | 118.1 | 81% | 0.81 | 73% | 0.725 | S | S | * | * | P | Polyproline II helix | trans | -63.9 | 137.3 | 164.9 | 0 | 0 | 0 | 0 | 0 | 109.9 | A174 | A172-A174 PolarHBondContact O-N 3.15Š|
| 173 | A | 48.3 | Very low | 50.1 | Low | 99 Ų | 99 | 118.5 Ų | 118.5 | 82% | 0.818 | 72% | 0.717 | S | S | * | * | P | Polyproline II helix | trans | -59.2 | 127.8 | 169.1 | 0 | 0 | 0 | 0 | 0 | 109.3 | | |
| 174 | A | 60.2 | Low | 52 | Low | 85 Ų | 85 | 119.4 Ų | 119.4 | 70% | 0.702 | 71% | 0.707 | S | S | * | * | P | Polyproline II helix | trans | -57.2 | 149.1 | 169.6 | 0 | 0 | 0 | 0 | 0 | 109.6 | A172 D176 | A172-A174 PolarHBondContact O-N 3.15Å; A174-D176 PolarHBondContact O-N 2.84Å |
| 175 | P | 51.4 | Low | 53.7 | Low | 96 Ų | 96 | 120 Ų | 120 | 62% | 0.623 | 70% | 0.704 | S | S | * | * | P | Polyproline II helix | trans | -59.5 | 125.4 | 175.8 | 26.5 | -34 | 0 | 0 | 0 | 109 | E177 L180 | P175-E177 PolarHBondContact O-N 2.86Å; P175-L180 HydrophobicContact CB-CD1 4.27Å; P175-L180 HydrophobicContact CG-CD1 4.42Å |
| 176 | D | 52.8 | Low | 55.2 | Low | 104 Ų | 104 | 119.7 Ų | 119.7 | 56% | 0.556 | 69% | 0.689 | S | S | * | * | | | trans | -60.5 | 108.6 | -179.7 | -160 | -31.6 | 0 | 0 | 0 | 108.6 | A174 T178 M179 | A174-D176 PolarHBondContact O-N 2.84Å; D176-T178 PolarHBondContact O-N 3.13Å; D176-T178 WeakPolarHBondContact OD1-CB 3.35Å; D176-T178 WeakPolarHBondContact OD1-CG2 3.07Å; D176-T178 PolarHBondContact OD1-N 2.89Å; D176-T178 PolarHBondContact OD1-OG1 2.93Å; D176-M179 HydrophobicContact CB-CG 4.41Å; D176-M179 PolarHBondContact O-N 2.75Å |
| 177 | E | 57.8 | Low | 56.7 | Low | 126 Ų | 126 | 122.2 Ų | 122.2 | 59% | 0.589 | 70% | 0.695 | S | S | * | * | H | α-helix | trans | -58.9 | -17.7 | -174.2 | -75.7 | -156.4 | 177.7 | 0 | 0 | 112.5 | P175 K181 | P175-E177 PolarHBondContact O-N 2.86Å; E177-K181 WeakPolarHBondContact O-CD 3.17Å; E177-K181 WeakPolarHBondContact O-CG 3.5Å; E177-K181 PolarHBondContact O-N 3.32Å; E177-K181 IonicContact OE2-NZ 3.98Å; E177-K181 PolarHBondContact OE2-NZ 2.99Å |
| 178 | T | 59.5 | Low | 58.2 | Low | 86 Ų | 86 | 116.8 Ų | 116.8 | 53% | 0.528 | 68% | 0.676 | S | S | . | * | H | α-helix | trans | -65.7 | -33.9 | 173.4 | 65.1 | 0 | 0 | 0 | 0 | 112.7 | D176 N182 | D176-T178 PolarHBondContact O-N 3.13Å; D176-T178 WeakPolarHBondContact OD1-CB 3.35Å; D176-T178 WeakPolarHBondContact OD1-CG2 3.07Å; D176-T178 PolarHBondContact OD1-N 2.89Å; D176-T178 PolarHBondContact OD1-OG1 2.93Å; T178-N182 PolarHBondContact O-ND2 2.81Å |
| 179 | M | 57.9 | Low | 60.1 | Low | 129 Ų | 129 | 117.5 Ų | 117.5 | 64% | 0.635 | 68% | 0.681 | S | S | * | * | H | α-helix | trans | -76.7 | -42.1 | 178.8 | -61.2 | -141.7 | 88.6 | 0 | 0 | 111.7 | D176 K181 N182 H183 | D176-M179 HydrophobicContact CB-CG 4.41Å; D176-M179 PolarHBondContact O-N 2.75Å; M179-K181 VanDerWaalsContact C-N 3.29Å; M179-K181 PolarHBondContact O-N 3.44Å; M179-N182 PolarHBondContact O-N 3.19Å; M179-N182 VanDerWaalsContact O-N 3.13Å; M179-H183 PolarHBondContact O-CD2 3.08Å; M179-H183 VanDerWaalsContact O-CD2 3.3Å |
| 180 | L | 57.9 | Low | 61.6 | Low | 105 Ų | 105 | 115.6 Ų | 115.6 | 55% | 0.55 | 67% | 0.673 | S | S | . | * | H | α-helix | trans | -60.1 | -38 | 179.5 | -66.9 | 171.6 | 0 | 0 | 0 | 112.5 | P175 N182 H183 | P175-L180 HydrophobicContact CB-CD1 4.27Å; P175-L180 HydrophobicContact CG-CD1 4.42Å; L180-N182 PolarHBondContact O-N 2.94Å; L180-H183 PolarHBondContact O-N 2.75Å |
| 181 | K | 61.1 | Low | 63.4 | Low | 133 Ų | 133 | 115 Ų | 115 | 58% | 0.578 | 67% | 0.669 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -72.1 | -5.2 | 179.8 | -70.1 | 164.9 | -168.4 | 162.5 | 0 | 114.6 | E177 M179 | E177-K181 WeakPolarHBondContact O-CD 3.17Å; E177-K181 WeakPolarHBondContact O-CG 3.5Å; E177-K181 PolarHBondContact O-N 3.32Å; E177-K181 IonicContact OE2-NZ 3.98Å; E177-K181 PolarHBondContact OE2-NZ 2.99Å; M179-K181 VanDerWaalsContact C-N 3.29Å; M179-K181 PolarHBondContact O-N 3.44Å |
| 182 | N | 63.4 | Low | 65.2 | Low | 126 Ų | 126 | 120.3 Ų | 120.3 | 67% | 0.674 | 67% | 0.668 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -99.8 | -2.8 | 175.1 | -75.9 | -69.9 | 0 | 0 | 0 | 113.8 | T178 M179 L180 | T178-N182 PolarHBondContact O-ND2 2.81Å; M179-N182 PolarHBondContact O-N 3.19Å; M179-N182 VanDerWaalsContact O-N 3.13Å; L180-N182 PolarHBondContact O-N 2.94Å |
| 183 | H | 59.5 | Low | 66.5 | Low | 154 Ų | 154 | 120.1 Ų | 120.1 | 71% | 0.713 | 66% | 0.66 | S | S | * | * | S | Bend | trans | -95.7 | -5 | -177.3 | -79.4 | -67.9 | 0 | 0 | 0 | 115.4 | M179 L180 | M179-H183 PolarHBondContact O-CD2 3.08Å; M179-H183 VanDerWaalsContact O-CD2 3.3Å; L180-H183 PolarHBondContact O-N 2.75Å |
| 184 | E | 77.8 | Confident | 67.3 | Low | 145 Ų | 145 | 121.9 Ų | 121.9 | 68% | 0.678 | 65% | 0.651 | S | S | * | * | S | Bend | trans | -82.3 | 129.3 | 173 | -68.3 | -172.5 | 171.6 | 0 | 0 | 111.3 | H186 | E184-H186 PolarHBondContact O-N 3.01Š|
| 185 | P | 73.3 | Confident | 67.7 | Low | 102 Ų | 102 | 125.1 Ų | 125.1 | 66% | 0.662 | 66% | 0.657 | S | S | * | * | | | trans | -66.1 | 101.5 | 167.8 | 28.6 | -32.3 | 0 | 0 | 0 | 108.2 | L187 | P185-L187 VanDerWaalsContact C-N 3.26Å; P185-L187 HydrophobicContact CG-CD1 4.37Å; P185-L187 WeakPolarHBondContact O-CG 3.44Å; P185-L187 PolarHBondContact O-N 2.73Å |
| 186 | H | 71 | Confident | 68.6 | Low | 108 Ų | 108 | 130.8 Ų | 130.8 | 50% | 0.5 | 67% | 0.665 | S | S | . | * | | | trans | -63 | 88.7 | 172.4 | -94.2 | 30.1 | 0 | 0 | 0 | 109.6 | E184 G188 | E184-H186 PolarHBondContact O-N 3.01Å; H186-G188 PolarHBondContact O-N 2.83Å |
| 187 | L | 75.1 | Confident | 69.4 | Low | 173 Ų | 173 | 130.5 Ų | 130.5 | 91% | 0.906 | 67% | 0.667 | S | S | * | * | | | trans | -71.5 | 25 | -178.6 | -78.3 | 148 | 0 | 0 | 0 | 113.5 | P185 | P185-L187 VanDerWaalsContact C-N 3.26Å; P185-L187 HydrophobicContact CG-CD1 4.37Å; P185-L187 WeakPolarHBondContact O-CG 3.44Å; P185-L187 PolarHBondContact O-N 2.73Å |
| 188 | G | 76.8 | Confident | 70.1 | Confident | 42 Ų | 42 | 132.2 Ų | 132.2 | 43% | 0.433 | 68% | 0.68 | S | S | . | * | S | Bend | trans | -166.2 | 170.7 | -178.1 | 0 | 0 | 0 | 0 | 0 | 112.9 | H186 K190 | H186-G188 PolarHBondContact O-N 2.83Å; G188-K190 PolarHBondContact O-N 3.3Å |
| 189 | P | 82.3 | Confident | 70.7 | Confident | 132 Ų | 132 | 132.1 Ų | 132.1 | 86% | 0.857 | 68% | 0.676 | S | S | * | * | P | Polyproline II helix | trans | -56.3 | 130.2 | 179.1 | -23.4 | 33.9 | 0 | 0 | 0 | 111.3 | | |
| 190 | K | 78.5 | Confident | 71.4 | Confident | 168 Ų | 168 | 130.1 Ų | 130.1 | 73% | 0.73 | 67% | 0.673 | S | S | * | * | P | Polyproline II helix | trans | -56.9 | 130.1 | -177.7 | -161 | 158 | -171.2 | 156.2 | 0 | 109.8 | G188 R192 | G188-K190 PolarHBondContact O-N 3.3Å; K190-R192 PolarHBondContact O-N 2.89Å; K190-R192 VanDerWaalsContact O-N 3.13Å |
| 191 | P | 80.1 | Confident | 72 | Confident | 104 Ų | 104 | 131.4 Ų | 131.4 | 68% | 0.675 | 69% | 0.687 | S | S | * | * | P | Polyproline II helix | trans | -57.7 | 121.1 | -172.7 | 19.9 | -32.5 | 0 | 0 | 0 | 110.9 | S193 | P191-S193 PolarHBondContact O-N 2.76Š|
| 192 | R | 76.8 | Confident | 72.6 | Confident | 212 Ų | 212 | 129 Ų | 129 | 80% | 0.8 | 70% | 0.701 | S | S | * | * | P | Polyproline II helix | trans | -65.9 | 121.8 | -179.7 | -175.5 | 175.1 | 177.7 | 171.7 | -2.3 | 108.8 | K190 H194 | K190-R192 PolarHBondContact O-N 2.89Å; K190-R192 VanDerWaalsContact O-N 3.13Å; R192-H194 HydrophobicContact CG-CB 4.46Å; R192-H194 PolarHBondContact O-N 3.14Å |
| 193 | S | 75 | Confident | 73.3 | Confident | 93 Ų | 93 | 124.8 Ų | 124.8 | 65% | 0.65 | 69% | 0.687 | S | S | * | * | | | trans | -72.8 | 52.3 | 179.3 | 48.1 | 0 | 0 | 0 | 0 | 113.1 | P191 N195 | P191-S193 PolarHBondContact O-N 2.76Å; S193-N195 PolarHBondContact O-N 3.22Å |
| 194 | H | 66.3 | Low | 74 | Confident | 136 Ų | 136 | 126.2 Ų | 126.2 | 63% | 0.63 | 69% | 0.691 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -70.7 | -10.8 | -177 | -155.8 | -63.7 | 0 | 0 | 0 | 113.4 | R192 R196 | R192-H194 HydrophobicContact CG-CB 4.46Å; R192-H194 PolarHBondContact O-N 3.14Å; H194-R196 VanDerWaalsContact C-N 3.27Å; H194-R196 PolarHBondContact O-N 2.71Å |
| 195 | N | 67.3 | Low | 73.7 | Confident | 154 Ų | 154 | 124.7 Ų | 124.7 | 82% | 0.824 | 70% | 0.696 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -87.9 | 19.8 | 179.4 | -67.4 | -24.5 | 0 | 0 | 0 | 114 | S193 V197 | S193-N195 PolarHBondContact O-N 3.22Å; N195-V197 PolarHBondContact O-N 2.76Å |
| 196 | R | 71.5 | Confident | 73.5 | Confident | 214 Ų | 214 | 125.4 Ų | 125.4 | 81% | 0.808 | 70% | 0.704 | S | S | * | * | | | trans | -85.1 | 88.5 | 160.4 | -70.9 | -172.5 | -178.9 | 176.4 | 0.9 | 108.6 | H194 L198 | H194-R196 VanDerWaalsContact C-N 3.27Å; H194-R196 PolarHBondContact O-N 2.71Å; R196-L198 PolarHBondContact O-N 2.96Å |
| 197 | V | 68.8 | Low | 73.6 | Confident | 98 Ų | 98 | 125 Ų | 125 | 59% | 0.594 | 71% | 0.709 | S | S | * | * | | | trans | -64.1 | 96.3 | 176.9 | 173.6 | 0 | 0 | 0 | 0 | 108.6 | N195 N199 | N195-V197 PolarHBondContact O-N 2.76Å; V197-N199 WeakPolarHBondContact CG1-O 3.42Å; V197-N199 PolarHBondContact O-N 2.76Å |
| 198 | L | 71.8 | Confident | 73.3 | Confident | 163 Ų | 163 | 121.8 Ų | 121.8 | 85% | 0.853 | 70% | 0.696 | S | S | * | * | S | Bend | trans | -62.4 | -27.6 | -172.8 | -160.5 | 84.9 | 0 | 0 | 0 | 113 | R196 | R196-L198 PolarHBondContact O-N 2.96Š|
| 199 | N | 73.2 | Confident | 72.7 | Confident | 83 Ų | 83 | 128.8 Ų | 128.8 | 44% | 0.444 | 72% | 0.715 | S | S | . | * | S | Bend | trans | -135.2 | 131.6 | 168.4 | -53.9 | -81.4 | 0 | 0 | 0 | 107 | V197 | V197-N199 WeakPolarHBondContact CG1-O 3.42Å; V197-N199 PolarHBondContact O-N 2.76Å |
| 200 | P | 72.1 | Confident | 72.1 | Confident | 88 Ų | 88 | 136.3 Ų | 136.3 | 57% | 0.571 | 73% | 0.728 | S | S | * | * | | | trans | -56.1 | 152.4 | 178.4 | 25.1 | -34.6 | 0 | 0 | 0 | 111.4 | G202 G203 | P200-G202 PolarHBondContact O-N 2.79Å; P200-G203 PolarHBondContact O-N 3.02Å |
| 201 | P | 70.5 | Confident | 71.8 | Confident | 131 Ų | 131 | 134.7 Ų | 134.7 | 85% | 0.851 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -58.5 | 113 | 173.5 | 25.9 | -33.6 | 0 | 0 | 0 | 108.9 | | |
| 202 | G | 73.1 | Confident | 71.4 | Confident | 84 Ų | 84 | 136.3 Ų | 136.3 | 87% | 0.866 | 73% | 0.731 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 130.9 | -16.8 | -167.5 | 0 | 0 | 0 | 0 | 0 | 114.2 | P200 | P200-G202 PolarHBondContact O-N 2.79Š|
| 203 | G | 78.4 | Confident | 71.1 | Confident | 37 Ų | 37 | 132.1 Ų | 132.1 | 38% | 0.381 | 73% | 0.727 | S | S | . | * | | | trans | 78.8 | -164.5 | 178.4 | 0 | 0 | 0 | 0 | 0 | 113.4 | P200 | P200-G203 PolarHBondContact O-N 3.02Š|
| 204 | K | 75.6 | Confident | 70.9 | Confident | 184 Ų | 184 | 134.4 Ų | 134.4 | 80% | 0.8 | 73% | 0.731 | S | S | * | * | | | trans | -80.9 | 119.1 | 179.6 | -54.6 | 178.9 | -170.1 | 177.7 | 0 | 109 | S206 | K204-S206 PolarHBondContact O-N 3.16Š|
| 205 | S | 71 | Confident | 71.1 | Confident | 112 Ų | 112 | 134.3 Ų | 134.3 | 78% | 0.783 | 74% | 0.738 | S | S | * | * | | | trans | -68.8 | 118.2 | 176.7 | 42.5 | 0 | 0 | 0 | 0 | 111.4 | V207 | S205-V207 VanDerWaalsContact C-N 3.3Å; S205-V207 PolarHBondContact O-N 2.99Å |
| 206 | S | 69.3 | Low | 71.4 | Confident | 118 Ų | 118 | 133 Ų | 133 | 83% | 0.825 | 73% | 0.732 | S | S | * | * | | | trans | -91.6 | 50.7 | 179 | 63.3 | 0 | 0 | 0 | 0 | 112.3 | K204 V208 | K204-S206 PolarHBondContact O-N 3.16Å; S206-V208 PolarHBondContact O-N 2.87Å |
| 207 | V | 71.8 | Confident | 71.4 | Confident | 100 Ų | 100 | 127.2 Ų | 127.2 | 61% | 0.606 | 73% | 0.727 | S | S | * | * | | | trans | -84 | 113.2 | 176.6 | -178.1 | 0 | 0 | 0 | 0 | 108.8 | S205 F209 | S205-V207 VanDerWaalsContact C-N 3.3Å; S205-V207 PolarHBondContact O-N 2.99Å; V207-F209 HydrophobicContact CG1-CD2 4.11Å; V207-F209 HydrophobicContact CG1-CE1 4.25Å; V207-F209 HydrophobicContact CG1-CE2 3.57Å; V207-F209 HydrophobicContact CG1-CZ 3.65Å |
| 208 | V | 70 | Confident | 71.6 | Confident | 105 Ų | 105 | 129.5 Ų | 129.5 | 64% | 0.636 | 74% | 0.737 | S | S | * | * | | | trans | -110 | 125.2 | 169 | -179.3 | 0 | 0 | 0 | 0 | 107 | S206 | S206-V208 PolarHBondContact O-N 2.87Š|
| 209 | F | 64.3 | Low | 71.6 | Confident | 189 Ų | 189 | 126.7 Ų | 126.7 | 83% | 0.829 | 73% | 0.727 | S | S | * | * | | | trans | -90.9 | 133.5 | 169.4 | -64.6 | -81.7 | 0 | 0 | 0 | 108.4 | V207 | V207-F209 HydrophobicContact CG1-CD2 4.11Å; V207-F209 HydrophobicContact CG1-CE1 4.25Å; V207-F209 HydrophobicContact CG1-CE2 3.57Å; V207-F209 HydrophobicContact CG1-CZ 3.65Å |
| 210 | Y | 69.6 | Low | 71.4 | Confident | 289 Ų | 289 | 130.6 Ų | 130.6 | 100% | 1.133 | 75% | 0.753 | S | S | * | * | | | trans | -95.1 | 0 | 173.5 | -68.6 | -83.7 | 0 | 0 | 0 | 110.1 | | |