| 1 | M | 36.3 | Very low | 30.7 | Very low | 232 Ų | 232 | 146.9 Ų | 146.9 | 100% | 1.143 | 82% | 0.82 | S | S | * | * | | | | 0 | 87.4 | 0 | -77.3 | -171.9 | 175.5 | 0 | 0 | 106.7 | | |
| 2 | D | 28.8 | Very low | 30.6 | Very low | 151 Ų | 151 | 144.9 Ų | 144.9 | 81% | 0.807 | 82% | 0.821 | S | S | * | * | | | trans | -93.2 | 95.8 | -177.6 | -70.6 | -73.6 | 0 | 0 | 0 | 110 | S4 | D2-S4 PolarHBondContact O-N 3.06Š|
| 3 | N | 29.7 | Very low | 30.4 | Very low | 159 Ų | 159 | 141 Ų | 141 | 85% | 0.85 | 81% | 0.808 | S | S | * | * | | | trans | -88.4 | 62.9 | 169.7 | -77.9 | -22.8 | 0 | 0 | 0 | 109.9 | R5 | N3-R5 PolarHBondContact O-N 3.02Š|
| 4 | S | 31.9 | Very low | 30.2 | Very low | 108 Ų | 108 | 133.3 Ų | 133.3 | 76% | 0.755 | 78% | 0.775 | S | S | * | * | | | trans | -69.1 | 96.9 | 163.9 | -86.8 | 0 | 0 | 0 | 0 | 108.3 | D2 K6 | D2-S4 PolarHBondContact O-N 3.06Å; S4-K6 VanDerWaalsContact C-N 3.26Å; S4-K6 PolarHBondContact O-N 2.85Å |
| 5 | R | 34.3 | Very low | 30 | Very low | 243 Ų | 243 | 129.7 Ų | 129.7 | 92% | 0.917 | 76% | 0.759 | S | S | * | * | | | trans | -60.7 | 94.4 | 163.6 | -72.2 | -178.4 | -176.1 | 172 | 1.5 | 107.3 | N3 A7 | N3-R5 PolarHBondContact O-N 3.02Å; R5-A7 PolarHBondContact O-N 3.14Å |
| 6 | K | 28.1 | Very low | 30.1 | Very low | 194 Ų | 194 | 129.9 Ų | 129.9 | 84% | 0.843 | 75% | 0.748 | S | S | * | * | | | trans | -59.3 | 103.4 | 169.6 | -164.3 | 172.7 | -173.6 | -179.1 | 0 | 106.7 | S4 T8 | S4-K6 VanDerWaalsContact C-N 3.26Å; S4-K6 PolarHBondContact O-N 2.85Å; K6-T8 PolarHBondContact O-N 3.2Å |
| 7 | A | 29.3 | Very low | 29.9 | Very low | 83 Ų | 83 | 128.5 Ų | 128.5 | 69% | 0.686 | 74% | 0.742 | S | S | * | * | | | trans | -60.3 | 109.3 | 165.3 | 0 | 0 | 0 | 0 | 0 | 106.5 | R5 T9 | R5-A7 PolarHBondContact O-N 3.14Å; A7-T9 PolarHBondContact O-N 3.02Å |
| 8 | T | 27.8 | Very low | 30 | Very low | 135 Ų | 135 | 129.3 Ų | 129.3 | 83% | 0.828 | 74% | 0.742 | S | S | * | * | | | trans | -70.3 | 90.4 | 169.3 | -51.7 | 0 | 0 | 0 | 0 | 106.7 | K6 A10 | K6-T8 PolarHBondContact O-N 3.2Å; T8-A10 PolarHBondContact O-N 3.31Å |
| 9 | T | 30.8 | Very low | 29.9 | Very low | 123 Ų | 123 | 128.5 Ų | 128.5 | 76% | 0.755 | 74% | 0.74 | S | S | * | * | | | trans | -59.9 | 114 | 164.7 | 43.6 | 0 | 0 | 0 | 0 | 107.4 | A7 S11 | A7-T9 PolarHBondContact O-N 3.02Å; T9-S11 PolarHBondContact O-N 3.05Å |
| 10 | A | 32.8 | Very low | 30 | Very low | 91 Ų | 91 | 127.3 Ų | 127.3 | 75% | 0.752 | 74% | 0.739 | S | S | * | * | | | trans | -55.9 | 113.5 | 168.5 | 0 | 0 | 0 | 0 | 0 | 108.1 | T8 C12 | T8-A10 PolarHBondContact O-N 3.31Å; A10-C12 PolarHBondContact O-N 2.96Å |
| 11 | S | 27.8 | Very low | 29.8 | Very low | 97 Ų | 97 | 127.8 Ų | 127.8 | 68% | 0.678 | 74% | 0.744 | S | S | * | * | | | trans | -69.6 | 110.9 | 175.1 | 172.4 | 0 | 0 | 0 | 0 | 108.4 | T9 S13 | T9-S11 PolarHBondContact O-N 3.05Å; S11-S13 PolarHBondContact O-N 3.03Å |
| 12 | C | 29.6 | Very low | 29.6 | Very low | 123 Ų | 123 | 124.9 Ų | 124.9 | 83% | 0.831 | 73% | 0.728 | S | S | * | * | | | trans | -73.3 | 79.2 | 168.7 | -60.4 | 0 | 0 | 0 | 0 | 109.2 | A10 | A10-C12 PolarHBondContact O-N 2.96Š|
| 13 | S | 27.9 | Very low | 29.6 | Very low | 94 Ų | 94 | 123.9 Ų | 123.9 | 66% | 0.657 | 73% | 0.727 | S | S | * | * | | | trans | -91.3 | 98.7 | 171.1 | 53.6 | 0 | 0 | 0 | 0 | 109.6 | S11 | S11-S13 PolarHBondContact O-N 3.03Š|
| 14 | G | 28.3 | Very low | 29.6 | Very low | 33 Ų | 33 | 125.1 Ų | 125.1 | 34% | 0.34 | 73% | 0.728 | S | S | . | * | | | trans | 144.8 | 68.8 | 170.9 | 0 | 0 | 0 | 0 | 0 | 113.8 | | |
| 15 | C | 27.2 | Very low | 29.4 | Very low | 80 Ų | 80 | 125.9 Ų | 125.9 | 54% | 0.541 | 73% | 0.733 | S | S | . | * | | | trans | -91.1 | 120.7 | 160 | -80.5 | 0 | 0 | 0 | 0 | 107.5 | | |
| 16 | F | 31.1 | Very low | 29.2 | Very low | 133 Ų | 133 | 117.5 Ų | 117.5 | 58% | 0.583 | 72% | 0.716 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -102.6 | 127.7 | 170 | -37.3 | -80.2 | 0 | 0 | 0 | 107.9 | | |
| 17 | T | 27.1 | Very low | 29.2 | Very low | 105 Ų | 105 | 115.8 Ų | 115.8 | 64% | 0.644 | 72% | 0.716 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -87.7 | 116 | 174.6 | -48.8 | 0 | 0 | 0 | 0 | 108.2 | T19 | T17-T19 HydrophobicContact CG2-CG2 4.32Å; T17-T19 PolarHBondContact O-N 2.91Å |
| 18 | L | 30.8 | Very low | 29.3 | Very low | 143 Ų | 143 | 118.1 Ų | 118.1 | 75% | 0.749 | 72% | 0.717 | S | S | * | * | | | trans | -84.3 | 99.6 | 170.4 | -69.6 | 170.8 | 0 | 0 | 0 | 108.3 | S20 | L18-S20 PolarHBondContact O-N 2.91Š|
| 19 | T | 28.2 | Very low | 29.5 | Very low | 115 Ų | 115 | 118.2 Ų | 118.2 | 71% | 0.706 | 71% | 0.712 | S | S | * | * | | | trans | -81.8 | 107.7 | 169.8 | 46.4 | 0 | 0 | 0 | 0 | 108.8 | T17 T21 | T17-T19 HydrophobicContact CG2-CG2 4.32Å; T17-T19 PolarHBondContact O-N 2.91Å; T19-T21 PolarHBondContact O-N 2.83Å |
| 20 | S | 32.2 | Very low | 29.7 | Very low | 103 Ų | 103 | 120.3 Ų | 120.3 | 72% | 0.72 | 71% | 0.711 | S | S | * | * | | | trans | -68.7 | 125.6 | 168 | -176.2 | 0 | 0 | 0 | 0 | 108.9 | L18 E22 | L18-S20 PolarHBondContact O-N 2.91Å; S20-E22 VanDerWaalsContact C-N 3.28Å; S20-E22 PolarHBondContact O-N 3.18Å |
| 21 | T | 26.1 | Very low | 29.6 | Very low | 138 Ų | 138 | 124.2 Ų | 124.2 | 85% | 0.847 | 71% | 0.711 | S | S | * | * | | | trans | -88.2 | 17.5 | 178.3 | 43 | 0 | 0 | 0 | 0 | 113.6 | T19 | T19-T21 PolarHBondContact O-N 2.83Š|
| 22 | E | 32.1 | Very low | 29.8 | Very low | 172 Ų | 172 | 124.5 Ų | 124.5 | 80% | 0.804 | 71% | 0.705 | S | S | * | * | S | Bend | trans | -98.3 | 125.9 | 170.2 | -72.8 | -170.2 | 154.9 | 0 | 0 | 111.1 | S20 | S20-E22 VanDerWaalsContact C-N 3.28Å; S20-E22 PolarHBondContact O-N 3.18Å |
| 23 | V | 29 | Very low | 29.8 | Very low | 129 Ų | 129 | 123.1 Ų | 123.1 | 78% | 0.782 | 70% | 0.695 | S | S | * | * | | | trans | -63.9 | 140.8 | -170.5 | 171 | 0 | 0 | 0 | 0 | 111.4 | | |
| 24 | E | 28.3 | Very low | 30.1 | Very low | 185 Ų | 185 | 122.6 Ų | 122.6 | 86% | 0.864 | 69% | 0.688 | S | S | * | * | | | trans | 62.2 | 84.5 | 168.3 | -77.9 | -172 | 123.2 | 0 | 0 | 118 | | |
| 25 | S | 29.2 | Very low | 30.3 | Very low | 125 Ų | 125 | 126.3 Ų | 126.3 | 87% | 0.874 | 71% | 0.706 | S | S | * | * | | | | -168.3 | 146.2 | 127.3 | -160.3 | 0 | 0 | 0 | 0 | 110.8 | | |
| 26 | A | 29.3 | Very low | 30.4 | Very low | 66 Ų | 66 | 127.8 Ų | 127.8 | 55% | 0.545 | 71% | 0.712 | S | S | . | * | | | trans | -57 | 143.6 | -163.9 | 0 | 0 | 0 | 0 | 0 | 116.9 | N28 | A26-N28 PolarHBondContact O-N 3.39Š|
| 27 | D | 28.5 | Very low | 30.6 | Very low | 159 Ų | 159 | 126.9 Ų | 126.9 | 85% | 0.85 | 72% | 0.718 | S | S | * | * | | | trans | 54.4 | 21.2 | 140.7 | -64.5 | -34.4 | 0 | 0 | 0 | 121.7 | N29 | D27-N29 PolarHBondContact O-N 2.89Š|
| 28 | N | 30.9 | Very low | 30.8 | Very low | 131 Ų | 131 | 127.9 Ų | 127.9 | 70% | 0.701 | 72% | 0.724 | S | S | * | * | | | trans | -93.7 | 68.8 | 173.7 | -68.3 | -41.3 | 0 | 0 | 0 | 112.6 | A26 F30 | A26-N28 PolarHBondContact O-N 3.39Å; N28-F30 HydrophobicContact CB-CD2 4.21Å; N28-F30 HydrophobicContact CB-CE2 3.94Å; N28-F30 PolarHBondContact O-N 2.91Å |
| 29 | N | 32.7 | Very low | 30.8 | Very low | 138 Ų | 138 | 128.6 Ų | 128.6 | 74% | 0.738 | 73% | 0.728 | S | S | * | * | | | trans | -71.6 | 91.5 | 166.7 | -87.7 | -17.8 | 0 | 0 | 0 | 110.1 | D27 K31 | D27-N29 PolarHBondContact O-N 2.89Å; N29-K31 PolarHBondContact O-N 3.13Å |
| 30 | F | 35.5 | Very low | 30.7 | Very low | 167 Ų | 167 | 126.7 Ų | 126.7 | 73% | 0.732 | 72% | 0.724 | S | S | * | * | | | trans | -76.7 | 107.1 | 169.1 | -79 | -85.5 | 0 | 0 | 0 | 110 | N28 L32 | N28-F30 HydrophobicContact CB-CD2 4.21Å; N28-F30 HydrophobicContact CB-CE2 3.94Å; N28-F30 PolarHBondContact O-N 2.91Å; F30-L32 PolarHBondContact O-N 3.25Å |
| 31 | K | 30.6 | Very low | 30.5 | Very low | 173 Ų | 173 | 127.9 Ų | 127.9 | 75% | 0.752 | 73% | 0.729 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -79.4 | 107.8 | 167.6 | -81.9 | -177.9 | 176.3 | 179.3 | 0 | 109.1 | N29 C33 | N29-K31 PolarHBondContact O-N 3.13Å; K31-C33 PolarHBondContact O-N 3.04Å |
| 32 | L | 31.6 | Very low | 30.7 | Very low | 103 Ų | 103 | 127.3 Ų | 127.3 | 54% | 0.539 | 73% | 0.725 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -85.4 | 102.7 | 170.6 | -149.8 | 81.5 | 0 | 0 | 0 | 108.7 | F30 | F30-L32 PolarHBondContact O-N 3.25Å |
| 33 | C | 29.6 | Very low | 30.4 | Very low | 93 Ų | 93 | 127.1 Ų | 127.1 | 63% | 0.628 | 72% | 0.722 | S | S | * | * | | | trans | -95.1 | 102 | 171.2 | -65.8 | 0 | 0 | 0 | 0 | 108.4 | K31 | K31-C33 PolarHBondContact O-N 3.04Š|
| 34 | T | 33.9 | Very low | 30.4 | Very low | 83 Ų | 83 | 127.9 Ų | 127.9 | 51% | 0.509 | 73% | 0.726 | S | S | . | * | | | trans | -79.6 | 124.2 | 168.7 | 42.5 | 0 | 0 | 0 | 0 | 109 | V36 | T34-V36 PolarHBondContact O-N 3.13Š|
| 35 | P | 31.6 | Very low | 30.3 | Very low | 111 Ų | 111 | 126.1 Ų | 126.1 | 72% | 0.721 | 72% | 0.718 | S | S | * | * | | | trans | -66.4 | 120.6 | 169.5 | 25.2 | -29.4 | 0 | 0 | 0 | 108.5 | T37 | P35-T37 VanDerWaalsContact C-N 3.3Å; P35-T37 PolarHBondContact O-N 3Å |
| 36 | V | 29.7 | Very low | 30.2 | Very low | 111 Ų | 111 | 128 Ų | 128 | 67% | 0.673 | 72% | 0.719 | S | S | * | * | | | trans | -71.9 | 90.6 | 169.3 | -178.1 | 0 | 0 | 0 | 0 | 107.2 | T34 T38 | T34-V36 PolarHBondContact O-N 3.13Å; V36-T38 PolarHBondContact O-N 2.8Å |
| 37 | T | 35.8 | Very low | 30.1 | Very low | 115 Ų | 115 | 130 Ų | 130 | 71% | 0.706 | 72% | 0.723 | S | S | * | * | | | trans | -81 | 94.6 | 164.1 | 45.5 | 0 | 0 | 0 | 0 | 107.8 | P35 L39 | P35-T37 VanDerWaalsContact C-N 3.3Å; P35-T37 PolarHBondContact O-N 3Å; T37-L39 PolarHBondContact O-N 2.91Å |
| 38 | T | 30.5 | Very low | 30.1 | Very low | 125 Ų | 125 | 130.2 Ų | 130.2 | 77% | 0.767 | 72% | 0.724 | S | S | * | * | | | trans | -63 | 99.5 | 167.3 | -32.3 | 0 | 0 | 0 | 0 | 107.6 | V36 A40 | V36-T38 PolarHBondContact O-N 2.8Å; T38-A40 PolarHBondContact O-N 2.79Å |
| 39 | L | 31.3 | Very low | 30 | Very low | 159 Ų | 159 | 131.6 Ų | 131.6 | 83% | 0.832 | 73% | 0.725 | S | S | * | * | | | trans | -66.3 | 103 | 167.9 | -75.5 | 163.5 | 0 | 0 | 0 | 106.9 | T37 | T37-L39 PolarHBondContact O-N 2.91Š|
| 40 | A | 26.5 | Very low | 29.8 | Very low | 74 Ų | 74 | 130.4 Ų | 130.4 | 61% | 0.612 | 72% | 0.724 | S | S | * | * | | | trans | -58.3 | 141 | 166.5 | 0 | 0 | 0 | 0 | 0 | 108.4 | T38 V42 | T38-A40 PolarHBondContact O-N 2.79Å; A40-V42 PolarHBondContact O-N 2.94Å |
| 41 | P | 28.7 | Very low | 29.7 | Very low | 129 Ų | 129 | 127.9 Ų | 127.9 | 84% | 0.838 | 72% | 0.724 | S | S | * | * | | | trans | -60.1 | 112.1 | 177.2 | 23.3 | -30.6 | 0 | 0 | 0 | 108.6 | K43 | P41-K43 PolarHBondContact O-N 3.03Å; P41-K43 VanDerWaalsContact O-N 3.17Å |
| 42 | V | 29.9 | Very low | 29.7 | Very low | 125 Ų | 125 | 125.1 Ų | 125.1 | 76% | 0.758 | 73% | 0.726 | S | S | * | * | | | trans | -67.9 | 113.2 | 175 | 177.8 | 0 | 0 | 0 | 0 | 106.7 | A40 V44 | A40-V42 PolarHBondContact O-N 2.94Å; V42-V44 PolarHBondContact O-N 3.26Å; V42-V44 VanDerWaalsContact O-N 3.17Å |
| 43 | K | 25.2 | Very low | 29.7 | Very low | 169 Ų | 169 | 125.4 Ų | 125.4 | 74% | 0.735 | 73% | 0.732 | S | S | * | * | | | trans | -57.5 | 118.2 | 163.5 | -94.6 | -175.7 | 169.1 | -165.9 | 0 | 107.4 | P41 E45 | P41-K43 PolarHBondContact O-N 3.03Å; P41-K43 VanDerWaalsContact O-N 3.17Å; K43-E45 PolarHBondContact O-N 3.17Å |
| 44 | V | 28.3 | Very low | 29.9 | Very low | 145 Ų | 145 | 127.5 Ų | 127.5 | 88% | 0.879 | 74% | 0.742 | S | S | * | * | | | trans | -75.8 | 79.4 | 174.1 | -170.9 | 0 | 0 | 0 | 0 | 107.3 | V42 | V42-V44 PolarHBondContact O-N 3.26Å; V42-V44 VanDerWaalsContact O-N 3.17Å |
| 45 | E | 26.7 | Very low | 30.1 | Very low | 147 Ų | 147 | 125.8 Ų | 125.8 | 69% | 0.687 | 73% | 0.73 | S | S | * | * | | | trans | -119.2 | 106.8 | 166.7 | -73.6 | -175.3 | -160.5 | 0 | 0 | 107.8 | K43 V47 | K43-E45 PolarHBondContact O-N 3.17Å; E45-V47 PolarHBondContact O-N 3.17Å |
| 46 | D | 27 | Very low | 30.3 | Very low | 166 Ų | 166 | 122.2 Ų | 122.2 | 89% | 0.888 | 71% | 0.713 | S | S | * | * | S | Bend | trans | 27.7 | 74.1 | 160.3 | -72.3 | -27.2 | 0 | 0 | 0 | 118.3 | | |
| 47 | V | 28.3 | Very low | 31 | Very low | 106 Ų | 106 | 119.4 Ų | 119.4 | 64% | 0.642 | 70% | 0.698 | S | S | * | * | | | trans | -137.4 | 86.8 | 152.5 | -173 | 0 | 0 | 0 | 0 | 108.6 | E45 H49 | E45-V47 PolarHBondContact O-N 3.17Å; V47-H49 HydrophobicContact CG1-CB 3.95Å; V47-H49 VanDerWaalsContact CG1-ND1 3.26Å; V47-H49 WeakPolarHBondContact CG1-ND1 3.26Å; V47-H49 PolarHBondContact O-N 2.96Å |
| 48 | L | 28.5 | Very low | 31.5 | Very low | 165 Ų | 165 | 121.1 Ų | 121.1 | 86% | 0.864 | 70% | 0.703 | S | S | * | * | | | trans | -69.4 | 71.5 | 163.6 | -155.1 | 88.6 | 0 | 0 | 0 | 108 | | |
| 49 | H | 28.2 | Very low | 32.2 | Very low | 159 Ų | 159 | 120.5 Ų | 120.5 | 74% | 0.736 | 69% | 0.691 | S | S | * | * | | | trans | -96.8 | 93.3 | 162.9 | -77 | 17.3 | 0 | 0 | 0 | 106 | V47 P51 | V47-H49 HydrophobicContact CG1-CB 3.95Å; V47-H49 VanDerWaalsContact CG1-ND1 3.26Å; V47-H49 WeakPolarHBondContact CG1-ND1 3.26Å; V47-H49 PolarHBondContact O-N 2.96Å; H49-P51 VanDerWaalsContact O-CD 3.29Å; H49-P51 WeakPolarHBondContact O-CD 3.29Å |
| 50 | T | 28.1 | Very low | 32.9 | Very low | 114 Ų | 114 | 117.5 Ų | 117.5 | 70% | 0.699 | 67% | 0.673 | S | S | * | * | | | trans | -58.9 | 118.4 | 166.1 | 35.5 | 0 | 0 | 0 | 0 | 107.5 | S52 | T50-S52 PolarHBondContact O-N 2.85Š|
| 51 | P | 34.3 | Very low | 33.8 | Very low | 114 Ų | 114 | 115.9 Ų | 115.9 | 74% | 0.74 | 66% | 0.657 | S | S | * | * | | | trans | -62.6 | 114.2 | 171 | 24.9 | -30.6 | 0 | 0 | 0 | 107.4 | H49 V53 | H49-P51 VanDerWaalsContact O-CD 3.29Å; H49-P51 WeakPolarHBondContact O-CD 3.29Å; P51-V53 PolarHBondContact O-N 2.96Å |
| 52 | S | 30.2 | Very low | 34.3 | Very low | 114 Ų | 114 | 114.6 Ų | 114.6 | 80% | 0.797 | 64% | 0.638 | S | S | * | * | | | trans | -70.5 | 102 | 173.2 | 29.6 | 0 | 0 | 0 | 0 | 108.5 | T50 T54 | T50-S52 PolarHBondContact O-N 2.85Å; S52-T54 PolarHBondContact O-N 3.27Å |
| 53 | V | 31.8 | Very low | 35 | Very low | 109 Ų | 109 | 116.2 Ų | 116.2 | 66% | 0.661 | 64% | 0.635 | S | S | * | * | | | trans | -78 | 107.8 | 171 | -178 | 0 | 0 | 0 | 0 | 107.4 | P51 I55 | P51-V53 PolarHBondContact O-N 2.96Å; V53-I55 HydrophobicContact CG1-CG1 3.84Å; V53-I55 PolarHBondContact O-N 2.9Å |
| 54 | T | 33.6 | Very low | 35.8 | Very low | 137 Ų | 137 | 112.6 Ų | 112.6 | 84% | 0.84 | 63% | 0.631 | S | S | * | * | | | trans | -77.9 | 111.9 | 167.1 | -48.7 | 0 | 0 | 0 | 0 | 107.8 | S52 | S52-T54 PolarHBondContact O-N 3.27Š|
| 55 | I | 37.4 | Very low | 36.2 | Very low | 48 Ų | 48 | 110.8 Ų | 110.8 | 25% | 0.246 | 63% | 0.625 | C | S | . | * | | | trans | -92.5 | 110.5 | -179.3 | -57.3 | 168.4 | 0 | 0 | 0 | 107.1 | V53 H59 Q67 | V53-I55 HydrophobicContact CG1-CG1 3.84Å; V53-I55 PolarHBondContact O-N 2.9Å; I55-H59 HydrophobicContact CG2-CB 3.24Å; I55-Q67 HydrophobicContact CD1-CG 3.75Å; I55-Q67 VanDerWaalsContact CG2-NE2 3.33Å |
| 56 | G | 36.7 | Very low | 36.8 | Very low | 36 Ų | 36 | 111.4 Ų | 111.4 | 37% | 0.371 | 63% | 0.628 | S | S | . | * | | | trans | -63.9 | 161.8 | 175.5 | 0 | 0 | 0 | 0 | 0 | 112.2 | D58 H59 | G56-D58 PolarHBondContact O-N 2.99Å; G56-H59 PolarHBondContact O-N 2.88Å |
| 57 | S | 44.8 | Very low | 37.5 | Very low | 52 Ų | 52 | 107.2 Ų | 107.2 | 36% | 0.364 | 60% | 0.603 | S | S | . | * | T | Hydrogen-bonded Turn | trans | -53.4 | -19.6 | -176.5 | 54.1 | 0 | 0 | 0 | 0 | 115.1 | | |
| 58 | D | 45 | Very low | 37.8 | Very low | 150 Ų | 150 | 111.6 Ų | 111.6 | 80% | 0.802 | 61% | 0.614 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -98.5 | 2.8 | -172.2 | -53.4 | -13.7 | 0 | 0 | 0 | 112.5 | G56 | G56-D58 PolarHBondContact O-N 2.99Š|
| 59 | H | 46.5 | Very low | 38.3 | Very low | 112 Ų | 112 | 109.2 Ų | 109.2 | 52% | 0.519 | 61% | 0.607 | S | S | . | * | | | trans | -105.6 | 119.2 | -176.3 | -69.8 | -84.8 | 0 | 0 | 0 | 111.8 | I55 G56 Q67 | I55-H59 HydrophobicContact CG2-CB 3.24Å; G56-H59 PolarHBondContact O-N 2.88Å; H59-Q67 PolarHBondContact O-NE2 3.12Å; H59-Q67 VanDerWaalsContact O-NE2 3.11Å |
| 60 | Q | 45.1 | Very low | 38.6 | Very low | 96 Ų | 96 | 109 Ų | 109 | 45% | 0.449 | 61% | 0.611 | S | S | . | * | | | trans | -101.7 | 121.7 | 173.9 | -128.2 | 172.9 | 66.2 | 0 | 0 | 109.8 | L82 | Q60-L82 PolarHBondContact NE2-O 3.22Å; Q60-L82 PolarHBondContact OE1-O 2.96Å |
| 61 | S | 45.2 | Very low | 39.3 | Very low | 40 Ų | 40 | 106.4 Ų | 106.4 | 28% | 0.28 | 60% | 0.598 | S | S | . | * | | | trans | -75 | 136.6 | 177.2 | -153.6 | 0 | 0 | 0 | 0 | 110.2 | F63 | S61-F63 PolarHBondContact O-N 2.96Š|
| 62 | F | 40.4 | Very low | 39.5 | Very low | 102 Ų | 102 | 110.7 Ų | 110.7 | 45% | 0.447 | 61% | 0.608 | S | S | . | * | S | Bend | trans | -72.5 | -20.7 | 175.6 | -82.9 | -91.7 | 0 | 0 | 0 | 112.6 | P85 W89 | F62-P85 HydrophobicContact CB-CB 4.42Å; F62-P85 HydrophobicContact CD1-CB 3.47Å; F62-P85 VanDerWaalsContact CD1-CB 3.47Å; F62-P85 HydrophobicContact CE1-CB 3.87Å; F62-P85 WeakPolarHBondContact CE1-O 3.44Å; F62-P85 HydrophobicContact CG-CB 4.04Å; F62-W89 HydrophobicContact CD1-CB 4.49Å; F62-W89 HydrophobicContact CE1-CB 4.27Å |
| 63 | F | 43.7 | Very low | 40.2 | Very low | 159 Ų | 159 | 112.3 Ų | 112.3 | 70% | 0.697 | 61% | 0.607 | S | S | * | * | S | Bend | trans | -113.7 | 109.4 | 178.2 | -59 | -78.1 | 0 | 0 | 0 | 108.6 | S61 S65 | S61-F63 PolarHBondContact O-N 2.96Å; F63-S65 PolarHBondContact O-N 3.05Å |
| 64 | S | 43.1 | Very low | 40.4 | Very low | 93 Ų | 93 | 110.9 Ų | 110.9 | 65% | 0.65 | 60% | 0.595 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -64.8 | -4 | -175 | -32 | 0 | 0 | 0 | 0 | 114.5 | | |
| 65 | S | 36.6 | Very low | 40.5 | Very low | 108 Ų | 108 | 108.3 Ų | 108.3 | 76% | 0.755 | 58% | 0.583 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -94.7 | -7.5 | -171.2 | 55.1 | 0 | 0 | 0 | 0 | 114.9 | F63 | F63-S65 PolarHBondContact O-N 3.05Š|
| 66 | E | 37.6 | Very low | 40.4 | Very low | 160 Ų | 160 | 111.9 Ų | 111.9 | 75% | 0.748 | 61% | 0.609 | S | S | * | * | S | Bend | trans | -137.4 | 80 | 179 | -67.2 | -168.5 | 147.7 | 0 | 0 | 110.2 | | |
| 67 | Q | 41.6 | Very low | 40.4 | Very low | 78 Ų | 78 | 113.7 Ų | 113.7 | 36% | 0.364 | 62% | 0.62 | S | S | . | * | | | trans | -144.6 | 111.6 | 169.2 | -154.6 | 161.5 | 10.5 | 0 | 0 | 110.6 | I55 H59 T69 | I55-Q67 HydrophobicContact CD1-CG 3.75Å; I55-Q67 VanDerWaalsContact CG2-NE2 3.33Å; H59-Q67 PolarHBondContact O-NE2 3.12Å; H59-Q67 VanDerWaalsContact O-NE2 3.11Å; Q67-T69 PolarHBondContact O-N 3.27Å |
| 68 | F | 35.8 | Very low | 40.1 | Very low | 198 Ų | 198 | 115.1 Ų | 115.1 | 87% | 0.868 | 62% | 0.623 | S | S | * | * | | | trans | -62.7 | 110.1 | 166.7 | -71 | -90.6 | 0 | 0 | 0 | 108.1 | D70 | F68-D70 PolarHBondContact O-N 3.38Š|
| 69 | T | 38.5 | Very low | 39.5 | Very low | 115 Ų | 115 | 113.2 Ų | 113.2 | 71% | 0.706 | 62% | 0.617 | S | S | * | * | | | trans | -83.7 | 85.2 | 174.1 | 47.2 | 0 | 0 | 0 | 0 | 109.5 | Q67 | Q67-T69 PolarHBondContact O-N 3.27Š|
| 70 | D | 35 | Very low | 38.8 | Very low | 154 Ų | 154 | 110.7 Ų | 110.7 | 82% | 0.824 | 62% | 0.621 | S | S | * | * | | | trans | -129.6 | 81 | 158.9 | -87.3 | -27.6 | 0 | 0 | 0 | 107.9 | F68 | F68-D70 PolarHBondContact O-N 3.38Š|
| 71 | S | 42.4 | Very low | 38.3 | Very low | 60 Ų | 60 | 116.2 Ų | 116.2 | 42% | 0.42 | 64% | 0.639 | S | S | . | * | | | trans | -139.8 | 86.1 | 165.8 | -80.6 | 0 | 0 | 0 | 0 | 108.2 | L73 | S71-L73 PolarHBondContact O-N 3.41Š|
| 72 | E | 38.7 | Very low | 38 | Very low | 204 Ų | 204 | 118.4 Ų | 118.4 | 95% | 0.953 | 65% | 0.647 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -71.2 | 19.7 | 178 | -123.7 | -174.8 | 174.3 | 0 | 0 | 113.6 | | |
| 73 | L | 43.9 | Very low | 38.1 | Very low | 148 Ų | 148 | 120.8 Ų | 120.8 | 78% | 0.775 | 66% | 0.66 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -106.3 | -3.7 | -174.6 | -77.4 | 169.4 | 0 | 0 | 0 | 114.6 | S71 | S71-L73 PolarHBondContact O-N 3.41Š|
| 74 | L | 37.1 | Very low | 38.2 | Very low | 78 Ų | 78 | 116.2 Ų | 116.2 | 41% | 0.408 | 64% | 0.643 | S | S | . | * | S | Bend | trans | -124.1 | 133.7 | 177.2 | -67.3 | 168.5 | 0 | 0 | 0 | 110.3 | I78 | L74-I78 HydrophobicContact CB-CD1 4.48Å; L74-I78 HydrophobicContact CD2-CD1 3.98Å |
| 75 | S | 34.7 | Very low | 38.5 | Very low | 84 Ų | 84 | 112.6 Ų | 112.6 | 59% | 0.587 | 62% | 0.616 | S | S | * | * | | | trans | -52.1 | 140.4 | 174.6 | -58.9 | 0 | 0 | 0 | 0 | 110.3 | A77 I78 | S75-A77 PolarHBondContact O-N 3Å; S75-I78 PolarHBondContact O-N 2.93Å |
| 76 | P | 36.8 | Very low | 39 | Very low | 123 Ų | 123 | 113 Ų | 113 | 80% | 0.799 | 61% | 0.61 | S | S | * | * | H | α-helix | trans | -51.9 | -16.8 | -176.2 | -27.9 | 32.7 | 0 | 0 | 0 | 115.8 | | |
| 77 | A | 35.7 | Very low | 39.7 | Very low | 74 Ų | 74 | 110.7 Ų | 110.7 | 61% | 0.612 | 60% | 0.603 | S | S | * | * | H | α-helix | trans | -71.2 | -21.4 | 178.9 | 0 | 0 | 0 | 0 | 0 | 114.9 | S75 | S75-A77 PolarHBondContact O-N 3Å |
| 78 | I | 38.8 | Very low | 40.3 | Very low | 82 Ų | 82 | 112.2 Ų | 112.2 | 42% | 0.421 | 61% | 0.606 | S | S | . | * | H | α-helix | trans | -86.5 | -33.4 | -174.5 | -62.4 | 171.1 | 0 | 0 | 0 | 111.5 | L74 S75 G80 | L74-I78 HydrophobicContact CB-CD1 4.48Å; L74-I78 HydrophobicContact CD2-CD1 3.98Å; S75-I78 PolarHBondContact O-N 2.93Å; I78-G80 VanDerWaalsContact C-N 3.26Å; I78-G80 PolarHBondContact O-N 3Å |
| 79 | T | 32.5 | Very low | 41 | Very low | 109 Ų | 109 | 109.3 Ų | 109.3 | 67% | 0.669 | 59% | 0.59 | S | S | * | * | H | α-helix | trans | -69 | -22.9 | -176.1 | -35.4 | 0 | 0 | 0 | 0 | 113 | | |
| 80 | G | 31.9 | Very low | 41.9 | Very low | 59 Ų | 59 | 107.5 Ų | 107.5 | 61% | 0.608 | 58% | 0.575 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -89 | -21.2 | -175.9 | 0 | 0 | 0 | 0 | 0 | 116.2 | I78 | I78-G80 VanDerWaalsContact C-N 3.26Å; I78-G80 PolarHBondContact O-N 3Å |
| 81 | Y | 33.5 | Very low | 42.9 | Very low | 212 Ų | 212 | 105.8 Ų | 105.8 | 83% | 0.831 | 56% | 0.558 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -114.2 | -7.7 | -167 | -77.9 | -80 | 0 | 0 | 0 | 115.4 | Q83 | Y81-Q83 PolarHBondContact O-N 3.16Š|
| 82 | L | 38.8 | Very low | 43.8 | Very low | 86 Ų | 86 | 108.3 Ų | 108.3 | 45% | 0.45 | 56% | 0.559 | S | S | . | * | | | trans | -103.1 | 52 | -176.2 | -121.5 | 133.6 | 0 | 0 | 0 | 111.5 | Q60 L84 | Q60-L82 PolarHBondContact NE2-O 3.22Å; Q60-L82 PolarHBondContact OE1-O 2.96Å; L82-L84 VanDerWaalsContact C-N 3.32Å; L82-L84 HydrophobicContact CD2-CD1 3.91Å; L82-L84 HydrophobicContact CG-CD1 4.27Å; L82-L84 PolarHBondContact O-N 3.07Å |
| 83 | Q | 42.4 | Very low | 44.5 | Very low | 153 Ų | 153 | 102 Ų | 102 | 72% | 0.715 | 53% | 0.531 | S | S | * | . | | | trans | -84.3 | 75.6 | 163.3 | -99.4 | 177.8 | -8.5 | 0 | 0 | 109.3 | Y81 | Y81-Q83 PolarHBondContact O-N 3.16Š|
| 84 | L | 46.8 | Very low | 45.1 | Very low | 63 Ų | 63 | 101.4 Ų | 101.4 | 33% | 0.33 | 52% | 0.522 | S | S | . | . | | | trans | -102.7 | -0.4 | 169.9 | -74.9 | 153.4 | 0 | 0 | 0 | 116.6 | L82 N86 N87 Y88 | L82-L84 VanDerWaalsContact C-N 3.32Å; L82-L84 HydrophobicContact CD2-CD1 3.91Å; L82-L84 HydrophobicContact CG-CD1 4.27Å; L82-L84 PolarHBondContact O-N 3.07Å; L84-N86 VanDerWaalsContact C-N 3.3Å; L84-N86 PolarHBondContact O-N 3.02Å; L84-N87 PolarHBondContact O-N 3.34Å; L84-Y88 HydrophobicContact CB-CD2 3.74Å; L84-Y88 HydrophobicContact CB-CE2 3.56Å; L84-Y88 HydrophobicContact CD1-CE2 4.29Å; L84-Y88 HydrophobicContact CG-CE2 4.34Å; L84-Y88 VanDerWaalsContact O-CD2 3.24Å; L84-Y88 WeakPolarHBondContact O-CD2 3.17Å; L84-Y88 PolarHBondContact O-N 3.2Å |
| 85 | P | 49.5 | Very low | 46.1 | Very low | 16 Ų | 16 | 103 Ų | 103 | 10% | 0.104 | 53% | 0.528 | C | S | . | . | H | α-helix | trans | -64.7 | -33.3 | -169.4 | 23.3 | -30.1 | 0 | 0 | 0 | 113 | F62 Y88 W89 | F62-P85 HydrophobicContact CB-CB 4.42Å; F62-P85 HydrophobicContact CD1-CB 3.47Å; F62-P85 VanDerWaalsContact CD1-CB 3.47Å; F62-P85 HydrophobicContact CE1-CB 3.87Å; F62-P85 WeakPolarHBondContact CE1-O 3.44Å; F62-P85 HydrophobicContact CG-CB 4.04Å; P85-Y88 PolarHBondContact O-N 3.04Å; P85-W89 WeakPolarHBondContact O-CB 3.41Å; P85-W89 PolarHBondContact O-N 3.02Å |
| 86 | N | 46.1 | Very low | 47.2 | Very low | 117 Ų | 117 | 102.9 Ų | 102.9 | 63% | 0.626 | 52% | 0.52 | S | S | * | . | H | α-helix | trans | -66.7 | -39.8 | 178 | -77.6 | -20.2 | 0 | 0 | 0 | 112.8 | L84 W89 I90 | L84-N86 VanDerWaalsContact C-N 3.3Å; L84-N86 PolarHBondContact O-N 3.02Å; N86-W89 PolarHBondContact O-N 3.05Å; N86-I90 WeakPolarHBondContact O-CB 3.46Å; N86-I90 WeakPolarHBondContact O-CD1 3.49Å; N86-I90 WeakPolarHBondContact O-CG1 3.43Å; N86-I90 PolarHBondContact O-N 3.38Å |
| 87 | N | 53.4 | Low | 48.1 | Very low | 111 Ų | 111 | 98.9 Ų | 98.9 | 59% | 0.594 | 49% | 0.493 | S | S | * | . | H | α-helix | trans | -71.1 | -37.4 | 178.9 | -80.1 | -20.6 | 0 | 0 | 0 | 111.8 | L84 Y91 | L84-N87 PolarHBondContact O-N 3.34Å; N87-Y91 VanDerWaalsContact O-CB 3.24Å; N87-Y91 WeakPolarHBondContact O-CB 3.28Å; N87-Y91 PolarHBondContact O-N 3.21Å |
| 88 | Y | 53.6 | Low | 48.8 | Very low | 110 Ų | 110 | 103 Ų | 103 | 43% | 0.431 | 49% | 0.494 | S | S | . | . | H | α-helix | trans | -67.8 | -38.4 | 175 | -77.1 | -68.6 | 0 | 0 | 0 | 112.4 | L84 P85 Y91 Y92 R164 | L84-Y88 HydrophobicContact CB-CD2 3.74Å; L84-Y88 HydrophobicContact CB-CE2 3.56Å; L84-Y88 HydrophobicContact CD1-CE2 4.29Å; L84-Y88 HydrophobicContact CG-CE2 4.34Å; L84-Y88 VanDerWaalsContact O-CD2 3.24Å; L84-Y88 WeakPolarHBondContact O-CD2 3.17Å; L84-Y88 PolarHBondContact O-N 3.2Å; P85-Y88 PolarHBondContact O-N 3.04Å; Y88-Y91 PolarHBondContact O-N 3.29Å; Y88-Y92 VanDerWaalsContact O-CB 3.28Å; Y88-Y92 WeakPolarHBondContact O-CB 3.24Å; Y88-Y92 PolarHBondContact O-N 3.4Å; Y88-R164 PolarHBondContact OH-NH2 3.17Å |
| 89 | W | 51.8 | Low | 49.4 | Very low | 137 Ų | 137 | 102.2 Ų | 102.2 | 52% | 0.519 | 49% | 0.494 | S | S | . | . | H | α-helix | trans | -65.3 | -45.1 | 175.9 | -173.3 | -114.1 | 0 | 0 | 0 | 111.9 | F62 P85 N86 Y92 L93 | F62-W89 HydrophobicContact CD1-CB 4.49Å; F62-W89 HydrophobicContact CE1-CB 4.27Å; P85-W89 WeakPolarHBondContact O-CB 3.41Å; P85-W89 PolarHBondContact O-N 3.02Å; N86-W89 PolarHBondContact O-N 3.05Å; W89-Y92 HydrophobicContact CZ3-CD1 4.43Å; W89-Y92 PolarHBondContact O-N 3.43Å; W89-L93 HydrophobicContact CD2-CD1 4.47Å; W89-L93 HydrophobicContact CG-CD1 4.46Å; W89-L93 HydrophobicContact CZ2-CD1 4.38Å; W89-L93 HydrophobicContact CZ2-CD2 4.45Å; W89-L93 WeakPolarHBondContact O-CG 3.36Å; W89-L93 PolarHBondContact O-N 3.49Å |
| 90 | I | 56.5 | Low | 50.4 | Low | 78 Ų | 78 | 101.4 Ų | 101.4 | 40% | 0.4 | 49% | 0.489 | S | S | . | . | H | α-helix | trans | -64.2 | -42.4 | 176.6 | -67.8 | 166.5 | 0 | 0 | 0 | 110.9 | N86 L93 K94 | N86-I90 WeakPolarHBondContact O-CB 3.46Å; N86-I90 WeakPolarHBondContact O-CD1 3.49Å; N86-I90 WeakPolarHBondContact O-CG1 3.43Å; N86-I90 PolarHBondContact O-N 3.38Å; I90-L93 PolarHBondContact O-N 3.35Å; I90-K94 HydrophobicContact CG2-CD 3.98Å; I90-K94 HydrophobicContact CG2-CG 4.43Å; I90-K94 WeakPolarHBondContact O-CB 3.39Å; I90-K94 WeakPolarHBondContact O-CG 3.35Å; I90-K94 PolarHBondContact O-N 3.37Å |
| 91 | Y | 56.4 | Low | 51.1 | Low | 118 Ų | 118 | 104.7 Ų | 104.7 | 46% | 0.463 | 48% | 0.484 | S | S | . | . | H | α-helix | trans | -62.7 | -46.4 | 176.4 | 178.7 | -94.7 | 0 | 0 | 0 | 111.5 | N87 Y88 L93 K94 E95 | N87-Y91 VanDerWaalsContact O-CB 3.24Å; N87-Y91 WeakPolarHBondContact O-CB 3.28Å; N87-Y91 PolarHBondContact O-N 3.21Å; Y88-Y91 PolarHBondContact O-N 3.29Å; Y91-L93 VanDerWaalsContact C-N 3.34Å; Y91-L93 PolarHBondContact O-N 3.19Å; Y91-K94 PolarHBondContact O-N 3.01Å; Y91-E95 HydrophobicContact CD2-CB 4.22Å; Y91-E95 HydrophobicContact CD2-CG 3.65Å; Y91-E95 HydrophobicContact CE1-CB 4.37Å; Y91-E95 HydrophobicContact CE2-CB 3.95Å; Y91-E95 HydrophobicContact CE2-CG 3.54Å; Y91-E95 HydrophobicContact CG-CG 4.34Å; Y91-E95 WeakPolarHBondContact O-CB 3.37Å; Y91-E95 PolarHBondContact O-N 3.15Å |
| 92 | Y | 59.9 | Low | 51.7 | Low | 112 Ų | 112 | 103 Ų | 103 | 44% | 0.439 | 48% | 0.476 | S | S | . | . | I | π-helix | trans | -58.5 | -46.1 | 177.3 | 179.3 | -97 | 0 | 0 | 0 | 111.7 | Y88 W89 L96 V97 | Y88-Y92 VanDerWaalsContact O-CB 3.28Å; Y88-Y92 WeakPolarHBondContact O-CB 3.24Å; Y88-Y92 PolarHBondContact O-N 3.4Å; W89-Y92 HydrophobicContact CZ3-CD1 4.43Å; W89-Y92 PolarHBondContact O-N 3.43Å; Y92-L96 HydrophobicContact CD2-CB 4.22Å; Y92-L96 HydrophobicContact CD2-CD1 3.56Å; Y92-L96 HydrophobicContact CE2-CB 4.41Å; Y92-L96 HydrophobicContact CE2-CD1 4.1Å; Y92-L96 HydrophobicContact CG-CD1 4.45Å; Y92-L96 WeakPolarHBondContact O-CB 3.33Å; Y92-L96 PolarHBondContact O-N 3.03Å; Y92-L96 VanDerWaalsContact O-N 3.15Å; Y92-V97 HydrophobicContact CD1-CG2 3.83Å; Y92-V97 HydrophobicContact CE1-CG2 3.42Å; Y92-V97 VanDerWaalsContact CE1-CG2 3.42Å; Y92-V97 PolarHBondContact O-N 3.47Å |
| 93 | L | 55 | Low | 52 | Low | 71 Ų | 71 | 102.4 Ų | 102.4 | 37% | 0.372 | 49% | 0.49 | S | S | . | . | I | π-helix | trans | -65 | -45.2 | 178.1 | -71.5 | 175 | 0 | 0 | 0 | 112.6 | W89 I90 Y91 Y98 | W89-L93 HydrophobicContact CD2-CD1 4.47Å; W89-L93 HydrophobicContact CG-CD1 4.46Å; W89-L93 HydrophobicContact CZ2-CD1 4.38Å; W89-L93 HydrophobicContact CZ2-CD2 4.45Å; W89-L93 WeakPolarHBondContact O-CG 3.36Å; W89-L93 PolarHBondContact O-N 3.49Å; I90-L93 PolarHBondContact O-N 3.35Å; Y91-L93 VanDerWaalsContact C-N 3.34Å; Y91-L93 PolarHBondContact O-N 3.19Å; L93-Y98 WeakPolarHBondContact O-CB 3.36Å; L93-Y98 PolarHBondContact O-N 2.89Å |
| 94 | K | 56.5 | Low | 52.1 | Low | 136 Ų | 136 | 103.6 Ų | 103.6 | 59% | 0.591 | 49% | 0.493 | S | S | * | . | I | π-helix | trans | -76.8 | -42.1 | -174.9 | -76.4 | -174.7 | 176 | -179.2 | 0 | 113.9 | I90 Y91 Y98 P99 | I90-K94 HydrophobicContact CG2-CD 3.98Å; I90-K94 HydrophobicContact CG2-CG 4.43Å; I90-K94 WeakPolarHBondContact O-CB 3.39Å; I90-K94 WeakPolarHBondContact O-CG 3.35Å; I90-K94 PolarHBondContact O-N 3.37Å; Y91-K94 PolarHBondContact O-N 3.01Å; K94-Y98 WeakPolarHBondContact O-CB 3.42Å; K94-P99 WeakPolarHBondContact O-CD 3.33Å |
| 95 | E | 57 | Low | 52 | Low | 113 Ų | 113 | 106.4 Ų | 106.4 | 53% | 0.528 | 51% | 0.505 | S | S | . | . | I | π-helix | trans | -101 | -25.7 | -167.9 | -61.3 | -61.8 | 143.4 | 0 | 0 | 112.8 | Y91 P99 | Y91-E95 HydrophobicContact CD2-CB 4.22Å; Y91-E95 HydrophobicContact CD2-CG 3.65Å; Y91-E95 HydrophobicContact CE1-CB 4.37Å; Y91-E95 HydrophobicContact CE2-CB 3.95Å; Y91-E95 HydrophobicContact CE2-CG 3.54Å; Y91-E95 HydrophobicContact CG-CG 4.34Å; Y91-E95 WeakPolarHBondContact O-CB 3.37Å; Y91-E95 PolarHBondContact O-N 3.15Å; E95-P99 WeakPolarHBondContact O-CG 3.38Å |
| 96 | L | 57.7 | Low | 51.4 | Low | 80 Ų | 80 | 108.4 Ų | 108.4 | 42% | 0.419 | 53% | 0.528 | S | S | . | . | I | π-helix | trans | -106.6 | -46.5 | -177.8 | -63.6 | 169.2 | 0 | 0 | 0 | 111.7 | Y92 T100 | Y92-L96 HydrophobicContact CD2-CB 4.22Å; Y92-L96 HydrophobicContact CD2-CD1 3.56Å; Y92-L96 HydrophobicContact CE2-CB 4.41Å; Y92-L96 HydrophobicContact CE2-CD1 4.1Å; Y92-L96 HydrophobicContact CG-CD1 4.45Å; Y92-L96 WeakPolarHBondContact O-CB 3.33Å; Y92-L96 PolarHBondContact O-N 3.03Å; Y92-L96 VanDerWaalsContact O-N 3.15Å; L96-T100 PolarHBondContact O-OG1 2.99Å |
| 97 | V | 55.8 | Low | 50.8 | Low | 39 Ų | 39 | 111.8 Ų | 111.8 | 24% | 0.236 | 54% | 0.537 | C | S | . | . | I | π-helix | trans | -80.1 | -53.7 | -176.7 | -177.7 | 0 | 0 | 0 | 0 | 111.4 | Y92 T100 Y101 | Y92-V97 HydrophobicContact CD1-CG2 3.83Å; Y92-V97 HydrophobicContact CE1-CG2 3.42Å; Y92-V97 VanDerWaalsContact CE1-CG2 3.42Å; Y92-V97 PolarHBondContact O-N 3.47Å; V97-T100 WeakPolarHBondContact O-CB 3.24Å; V97-T100 PolarHBondContact O-N 3.09Å; V97-Y101 HydrophobicContact CG1-CD2 3.81Å; V97-Y101 HydrophobicContact CG1-CE2 3.61Å; V97-Y101 WeakPolarHBondContact O-CD2 3.42Å; V97-Y101 PolarHBondContact O-N 3.47Å |
| 98 | Y | 51.3 | Low | 50.1 | Low | 162 Ų | 162 | 115.6 Ų | 115.6 | 64% | 0.635 | 55% | 0.549 | S | S | * | . | H | α-helix | trans | -56.7 | -42.5 | -173.2 | -150.2 | -99 | 0 | 0 | 0 | 114.7 | L93 K94 T100 Y101 R102 | L93-Y98 WeakPolarHBondContact O-CB 3.36Å; L93-Y98 PolarHBondContact O-N 2.89Å; K94-Y98 WeakPolarHBondContact O-CB 3.42Å; Y98-T100 VanDerWaalsContact C-N 3.28Å; Y98-T100 PolarHBondContact O-N 2.86Å; Y98-Y101 PolarHBondContact O-N 3.19Å; Y98-R102 PolarHBondContact O-N 2.96Å; Y98-R102 VanDerWaalsContact O-N 3.11Å |
| 99 | P | 50.9 | Low | 49 | Very low | 65 Ų | 65 | 114.6 Ų | 114.6 | 42% | 0.422 | 56% | 0.558 | S | S | . | * | H | α-helix | trans | -68.6 | -28.7 | 178.4 | -21.9 | 37 | 0 | 0 | 0 | 112.9 | K94 E95 Y101 R102 G103 | K94-P99 WeakPolarHBondContact O-CD 3.33Å; E95-P99 WeakPolarHBondContact O-CG 3.38Å; P99-Y101 VanDerWaalsContact C-N 3.3Å; P99-Y101 PolarHBondContact O-N 3.33Å; P99-R102 PolarHBondContact O-N 3.11Å; P99-G103 PolarHBondContact O-N 3.32Å |
| 100 | T | 53 | Low | 48.2 | Very low | 91 Ų | 91 | 114.4 Ų | 114.4 | 56% | 0.558 | 57% | 0.567 | S | S | * | * | H | α-helix | trans | -70.4 | -29.3 | 178.9 | -51.5 | 0 | 0 | 0 | 0 | 111.5 | L96 V97 Y98 | L96-T100 PolarHBondContact O-OG1 2.99Å; V97-T100 WeakPolarHBondContact O-CB 3.24Å; V97-T100 PolarHBondContact O-N 3.09Å; Y98-T100 VanDerWaalsContact C-N 3.28Å; Y98-T100 PolarHBondContact O-N 2.86Å |
| 101 | Y | 48 | Very low | 47.2 | Very low | 128 Ų | 128 | 117.4 Ų | 117.4 | 50% | 0.502 | 60% | 0.595 | S | S | . | * | H | α-helix | trans | -79.6 | -36.9 | 171.7 | -79.3 | -85.8 | 0 | 0 | 0 | 112.7 | V97 Y98 P99 G103 K104 E105 P124 | V97-Y101 HydrophobicContact CG1-CD2 3.81Å; V97-Y101 HydrophobicContact CG1-CE2 3.61Å; V97-Y101 WeakPolarHBondContact O-CD2 3.42Å; V97-Y101 PolarHBondContact O-N 3.47Å; Y98-Y101 PolarHBondContact O-N 3.19Å; P99-Y101 VanDerWaalsContact C-N 3.3Å; P99-Y101 PolarHBondContact O-N 3.33Å; Y101-G103 VanDerWaalsContact C-N 3.26Å; Y101-G103 PolarHBondContact O-N 3.2Å; Y101-K104 CarbonylContact O-C 3.58Å; Y101-K104 PolarHBondContact O-N 3.07Å; Y101-E105 PolarHBondContact O-N 3.47Å; Y101-P124 WeakPolarHBondContact OH-CB 3.47Å; Y101-P124 WeakPolarHBondContact OH-CG 3.38Å |
| 102 | R | 46.3 | Very low | 46.2 | Very low | 178 Ų | 178 | 114.7 Ų | 114.7 | 67% | 0.672 | 60% | 0.603 | S | S | * | * | H | α-helix | trans | -62.9 | -32.1 | 179.7 | -141.8 | -171.4 | -151.3 | -142.2 | 7.5 | 113.2 | Y98 P99 K104 | Y98-R102 PolarHBondContact O-N 2.96Å; Y98-R102 VanDerWaalsContact O-N 3.11Å; P99-R102 PolarHBondContact O-N 3.11Å; R102-K104 VanDerWaalsContact C-N 3.3Å; R102-K104 PolarHBondContact O-N 2.77Å |
| 103 | G | 43.4 | Very low | 44.9 | Very low | 72 Ų | 72 | 116.2 Ų | 116.2 | 74% | 0.742 | 62% | 0.619 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.3 | -11.3 | 175.6 | 0 | 0 | 0 | 0 | 0 | 114.9 | P99 Y101 | P99-G103 PolarHBondContact O-N 3.32Å; Y101-G103 VanDerWaalsContact C-N 3.26Å; Y101-G103 PolarHBondContact O-N 3.2Å |
| 104 | K | 45.7 | Very low | 44 | Very low | 179 Ų | 179 | 117.8 Ų | 117.8 | 78% | 0.778 | 63% | 0.633 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -115 | 21 | 178.5 | -69.3 | -166.9 | 178.5 | -178.9 | 0 | 112.9 | Y101 R102 G106 | Y101-K104 CarbonylContact O-C 3.58Å; Y101-K104 PolarHBondContact O-N 3.07Å; R102-K104 VanDerWaalsContact C-N 3.3Å; R102-K104 PolarHBondContact O-N 2.77Å; K104-G106 PolarHBondContact O-N 2.83Å |
| 105 | E | 43.8 | Very low | 43 | Very low | 122 Ų | 122 | 116.3 Ų | 116.3 | 57% | 0.57 | 64% | 0.637 | S | S | * | * | | | trans | -70.1 | 78 | 168.2 | -66.9 | -177.7 | -162.6 | 0 | 0 | 109.6 | Y101 K107 | Y101-E105 PolarHBondContact O-N 3.47Å; E105-K107 PolarHBondContact O-N 2.91Å |
| 106 | G | 37.6 | Very low | 42.1 | Very low | 58 Ų | 58 | 117 Ų | 117 | 60% | 0.598 | 65% | 0.652 | S | S | * | * | | | trans | -52.4 | 115.9 | 141.5 | 0 | 0 | 0 | 0 | 0 | 107.1 | K104 F108 | K104-G106 PolarHBondContact O-N 2.83Å; G106-F108 PolarHBondContact O-N 3.23Å |
| 107 | K | 33.7 | Very low | 40.9 | Very low | 188 Ų | 188 | 119.7 Ų | 119.7 | 82% | 0.817 | 67% | 0.672 | S | S | * | * | | | trans | 3.4 | 86.6 | 164 | -64.4 | -175.7 | 177.6 | -176.2 | 0 | 114.7 | E105 S109 | E105-K107 PolarHBondContact O-N 2.91Å; K107-S109 PolarHBondContact O-N 3.17Å; K107-S109 VanDerWaalsContact O-N 3.09Å |
| 108 | F | 37.7 | Very low | 39.8 | Very low | 190 Ų | 190 | 122.5 Ų | 122.5 | 83% | 0.833 | 69% | 0.693 | S | S | * | * | | | trans | -80.6 | 78.8 | 151.5 | -74.3 | -77 | 0 | 0 | 0 | 107.2 | G106 N110 | G106-F108 PolarHBondContact O-N 3.23Å; F108-N110 PolarHBondContact O-N 2.73Å; F108-N110 VanDerWaalsContact O-N 3.08Å |
| 109 | S | 30.4 | Very low | 38.9 | Very low | 89 Ų | 89 | 120.7 Ų | 120.7 | 62% | 0.622 | 70% | 0.704 | S | S | * | * | | | trans | -72.6 | 91.2 | 168.4 | -63.6 | 0 | 0 | 0 | 0 | 108.8 | K107 | K107-S109 PolarHBondContact O-N 3.17Å; K107-S109 VanDerWaalsContact O-N 3.09Å |
| 110 | N | 34.7 | Very low | 37.8 | Very low | 134 Ų | 134 | 124.5 Ų | 124.5 | 72% | 0.717 | 72% | 0.721 | S | S | * | * | | | trans | 161.9 | 129 | 133.3 | -89.6 | -47 | 0 | 0 | 0 | 110.7 | F108 G112 | F108-N110 PolarHBondContact O-N 2.73Å; F108-N110 VanDerWaalsContact O-N 3.08Å; N110-G112 PolarHBondContact O-N 3.47Å |
| 111 | S | 37.3 | Very low | 36.8 | Very low | 140 Ų | 140 | 125.6 Ų | 125.6 | 98% | 0.979 | 73% | 0.728 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -76.2 | 36.5 | 176.2 | 56.2 | 0 | 0 | 0 | 0 | 113.1 | | |
| 112 | G | 34.6 | Very low | 35.9 | Very low | 61 Ų | 61 | 129 Ų | 129 | 63% | 0.629 | 75% | 0.746 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -132.2 | -8.1 | -167 | 0 | 0 | 0 | 0 | 0 | 116.6 | N110 | N110-G112 PolarHBondContact O-N 3.47Š|
| 113 | D | 31.9 | Very low | 35.2 | Very low | 145 Ų | 145 | 128.6 Ų | 128.6 | 78% | 0.775 | 75% | 0.749 | S | S | * | * | P | Polyproline II helix | trans | -92.8 | 126 | -179.1 | -75.4 | -45.3 | 0 | 0 | 0 | 111.6 | | |
| 114 | P | 36.1 | Very low | 34.7 | Very low | 103 Ų | 103 | 128.5 Ų | 128.5 | 67% | 0.669 | 74% | 0.735 | S | S | * | * | P | Polyproline II helix | trans | -64.5 | 152.5 | 174.7 | 28.3 | -33.1 | 0 | 0 | 0 | 110.2 | | |
| 115 | P | 37.1 | Very low | 34 | Very low | 105 Ų | 105 | 124.4 Ų | 124.4 | 68% | 0.682 | 73% | 0.734 | S | S | * | * | P | Polyproline II helix | trans | -57.4 | 138.5 | 178 | 25.7 | -33.8 | 0 | 0 | 0 | 109.3 | T117 | P115-T117 PolarHBondContact O-N 2.87Š|
| 116 | P | 37.3 | Very low | 33.2 | Very low | 129 Ų | 129 | 123.5 Ų | 123.5 | 84% | 0.838 | 74% | 0.742 | S | S | * | * | | | trans | -63 | 103.8 | -178.5 | 24 | -32.2 | 0 | 0 | 0 | 109.8 | S118 | P116-S118 PolarHBondContact O-N 3.24Š|
| 117 | T | 32.4 | Very low | 32.8 | Very low | 136 Ų | 136 | 126.9 Ų | 126.9 | 83% | 0.834 | 75% | 0.75 | S | S | * | * | | | trans | -81.8 | 86.9 | 166.2 | 38 | 0 | 0 | 0 | 0 | 108.2 | P115 | P115-T117 PolarHBondContact O-N 2.87Š|
| 118 | S | 31.9 | Very low | 32.5 | Very low | 98 Ų | 98 | 123.6 Ų | 123.6 | 69% | 0.685 | 75% | 0.746 | S | S | * | * | | | trans | -159.3 | 140.2 | 155.5 | 58.9 | 0 | 0 | 0 | 0 | 112 | P116 N120 | P116-S118 PolarHBondContact O-N 3.24Å; S118-N120 PolarHBondContact O-N 3.43Å |
| 119 | S | 33.9 | Very low | 32.1 | Very low | 123 Ų | 123 | 118.9 Ų | 118.9 | 86% | 0.86 | 74% | 0.737 | S | S | * | * | S | Bend | trans | -66.3 | 59.7 | -173.7 | -47.9 | 0 | 0 | 0 | 0 | 114.6 | | |
| 120 | N | 27.7 | Very low | 32 | Very low | 145 Ų | 145 | 120.1 Ų | 120.1 | 78% | 0.775 | 75% | 0.746 | S | S | * | * | | | trans | -145.8 | 96.6 | 165.1 | -84.8 | -40.7 | 0 | 0 | 0 | 108.7 | S118 F122 | S118-N120 PolarHBondContact O-N 3.43Å; N120-F122 PolarHBondContact O-N 3.29Å |
| 121 | T | 31.2 | Very low | 31.7 | Very low | 114 Ų | 114 | 118.7 Ų | 118.7 | 70% | 0.699 | 74% | 0.737 | S | S | * | * | | | trans | -49 | 105.7 | 172.7 | -38.9 | 0 | 0 | 0 | 0 | 109.1 | F123 | T121-F123 HydrophobicContact CG2-CD2 4.37Å; T121-F123 HydrophobicContact CG2-CE2 4.18Å; T121-F123 HydrophobicContact CG2-CZ 4.42Å; T121-F123 WeakPolarHBondContact O-CD2 3.46Å; T121-F123 PolarHBondContact O-N 3.45Å |
| 122 | F | 29.8 | Very low | 31.3 | Very low | 201 Ų | 201 | 117.8 Ų | 117.8 | 88% | 0.882 | 73% | 0.728 | S | S | * | * | | | trans | -68.6 | 84.5 | 168.7 | -138 | -93.8 | 0 | 0 | 0 | 106.2 | N120 P124 | N120-F122 PolarHBondContact O-N 3.29Å; F122-P124 WeakPolarHBondContact O-CD 3.44Å |
| 123 | F | 30.7 | Very low | 31.2 | Very low | 169 Ų | 169 | 122.7 Ų | 122.7 | 74% | 0.741 | 74% | 0.737 | S | S | * | * | P | Polyproline II helix | trans | -59.4 | 125.5 | 167.1 | -77.5 | -85.3 | 0 | 0 | 0 | 107.2 | T121 A125 | T121-F123 HydrophobicContact CG2-CD2 4.37Å; T121-F123 HydrophobicContact CG2-CE2 4.18Å; T121-F123 HydrophobicContact CG2-CZ 4.42Å; T121-F123 WeakPolarHBondContact O-CD2 3.46Å; T121-F123 PolarHBondContact O-N 3.45Å; F123-A125 PolarHBondContact O-N 2.99Å; F123-A125 VanDerWaalsContact O-N 3.09Å |
| 124 | P | 34 | Very low | 31 | Very low | 70 Ų | 70 | 120.9 Ų | 120.9 | 46% | 0.455 | 74% | 0.735 | S | S | . | * | P | Polyproline II helix | trans | -61.2 | 120.9 | 169.2 | 23.5 | -29.1 | 0 | 0 | 0 | 108.4 | Y101 F122 S126 | Y101-P124 WeakPolarHBondContact OH-CB 3.47Å; Y101-P124 WeakPolarHBondContact OH-CG 3.38Å; F122-P124 WeakPolarHBondContact O-CD 3.44Å; P124-S126 PolarHBondContact O-N 3.48Å |
| 125 | A | 30.7 | Very low | 30.8 | Very low | 92 Ų | 92 | 121.1 Ų | 121.1 | 76% | 0.76 | 74% | 0.735 | S | S | * | * | S | Bend | trans | -51.8 | 130 | 165.3 | 0 | 0 | 0 | 0 | 0 | 108.8 | F123 | F123-A125 PolarHBondContact O-N 2.99Å; F123-A125 VanDerWaalsContact O-N 3.09Å |
| 126 | S | 27.1 | Very low | 30.3 | Very low | 103 Ų | 103 | 120.6 Ų | 120.6 | 72% | 0.72 | 73% | 0.734 | S | S | * | * | | | trans | 82.9 | 71.8 | 166.4 | -38.2 | 0 | 0 | 0 | 0 | 116.3 | P124 T128 | P124-S126 PolarHBondContact O-N 3.48Å; S126-T128 VanDerWaalsContact C-N 3.33Å; S126-T128 PolarHBondContact O-N 2.95Å |
| 127 | V | 28.3 | Very low | 29.8 | Very low | 129 Ų | 129 | 123.3 Ų | 123.3 | 78% | 0.782 | 74% | 0.736 | S | S | * | * | | | trans | -78.2 | 93.1 | 142.1 | -160.9 | 0 | 0 | 0 | 0 | 106 | S129 | V127-S129 PolarHBondContact O-N 3.46Š|
| 128 | T | 28.2 | Very low | 29.6 | Very low | 119 Ų | 119 | 121.8 Ų | 121.8 | 73% | 0.73 | 73% | 0.726 | S | S | * | * | | | trans | -68.9 | 99.4 | 170 | 38.3 | 0 | 0 | 0 | 0 | 108.2 | S126 S130 | S126-T128 VanDerWaalsContact C-N 3.33Å; S126-T128 PolarHBondContact O-N 2.95Å; T128-S130 PolarHBondContact O-N 3.22Å; T128-S130 VanDerWaalsContact O-N 3.15Å |
| 129 | S | 28.8 | Very low | 29.3 | Very low | 92 Ų | 92 | 121.9 Ų | 121.9 | 64% | 0.643 | 73% | 0.726 | S | S | * | * | | | trans | -73.4 | 98.6 | 165.8 | 66.6 | 0 | 0 | 0 | 0 | 108.6 | V127 L131 | V127-S129 PolarHBondContact O-N 3.46Å; S129-L131 PolarHBondContact O-N 3.18Å |
| 130 | S | 27.5 | Very low | 29 | Very low | 115 Ų | 115 | 121.8 Ų | 121.8 | 80% | 0.804 | 72% | 0.724 | S | S | * | * | | | trans | -77.6 | 70.9 | 164.2 | -49 | 0 | 0 | 0 | 0 | 108.7 | T128 | T128-S130 PolarHBondContact O-N 3.22Å; T128-S130 VanDerWaalsContact O-N 3.15Å |
| 131 | L | 29.9 | Very low | 28.9 | Very low | 103 Ų | 103 | 123.3 Ų | 123.3 | 54% | 0.539 | 73% | 0.727 | S | S | . | * | | | trans | -87.2 | 131.7 | 166.3 | -79.9 | 156.8 | 0 | 0 | 0 | 107.8 | S129 M133 | S129-L131 PolarHBondContact O-N 3.18Å; L131-M133 PolarHBondContact O-N 3.18Å |
| 132 | P | 29.4 | Very low | 28.6 | Very low | 122 Ų | 122 | 123 Ų | 123 | 79% | 0.792 | 73% | 0.73 | S | S | * | * | | | trans | -63.5 | 109.1 | 162.8 | 26.6 | -29 | 0 | 0 | 0 | 106.9 | S134 | P132-S134 PolarHBondContact O-N 3.27Š|
| 133 | M | 30.8 | Very low | 28.5 | Very low | 164 Ų | 164 | 118.1 Ų | 118.1 | 81% | 0.808 | 73% | 0.726 | S | S | * | * | | | trans | -64.1 | 102.3 | 171.9 | -154.7 | 165 | 85.5 | 0 | 0 | 106.4 | L131 T135 | L131-M133 PolarHBondContact O-N 3.18Å; M133-T135 VanDerWaalsContact C-N 3.32Å; M133-T135 PolarHBondContact O-N 3.06Å |
| 134 | S | 29.1 | Very low | 28.3 | Very low | 106 Ų | 106 | 117.9 Ų | 117.9 | 74% | 0.741 | 73% | 0.731 | S | S | * | * | | | trans | -61.8 | 101.3 | 167.7 | -174.5 | 0 | 0 | 0 | 0 | 106.7 | P132 S136 | P132-S134 PolarHBondContact O-N 3.27Å; S134-S136 PolarHBondContact O-N 3.38Å |
| 135 | T | 30.2 | Very low | 28 | Very low | 108 Ų | 108 | 119.4 Ų | 119.4 | 66% | 0.663 | 74% | 0.743 | S | S | * | * | | | trans | -72.8 | 79.6 | 172.5 | 52.5 | 0 | 0 | 0 | 0 | 107.9 | M133 Q137 | M133-T135 VanDerWaalsContact C-N 3.32Å; M133-T135 PolarHBondContact O-N 3.06Å; T135-Q137 PolarHBondContact O-N 3.05Å |
| 136 | S | 27.9 | Very low | 28 | Very low | 95 Ų | 95 | 120.5 Ų | 120.5 | 66% | 0.664 | 75% | 0.745 | S | S | * | * | | | trans | -65 | 94 | 154.6 | -67.9 | 0 | 0 | 0 | 0 | 106.4 | S134 V138 | S134-S136 PolarHBondContact O-N 3.38Å; S136-V138 PolarHBondContact O-N 3.48Å |
| 137 | Q | 26 | Very low | 27.9 | Very low | 186 Ų | 186 | 120.4 Ų | 120.4 | 87% | 0.869 | 74% | 0.744 | S | S | * | * | | | trans | -62.7 | 83.4 | 163.2 | -77.2 | -169.9 | -25.7 | 0 | 0 | 107.7 | T135 S139 | T135-Q137 PolarHBondContact O-N 3.05Å; Q137-S139 PolarHBondContact O-N 3.33Å; Q137-S139 VanDerWaalsContact O-N 3.13Å |
| 138 | V | 28.6 | Very low | 28 | Very low | 104 Ų | 104 | 120.3 Ų | 120.3 | 63% | 0.63 | 75% | 0.749 | S | S | * | * | | | trans | -75.7 | 100.9 | 161.4 | -175.2 | 0 | 0 | 0 | 0 | 105.4 | S136 C140 | S136-V138 PolarHBondContact O-N 3.48Å; V138-C140 PolarHBondContact O-N 3.23Å |
| 139 | S | 26.4 | Very low | 27.9 | Very low | 99 Ų | 99 | 124 Ų | 124 | 69% | 0.692 | 76% | 0.755 | S | S | * | * | | | trans | -52.1 | 101.9 | 169.3 | 179.4 | 0 | 0 | 0 | 0 | 108.9 | Q137 Q141 | Q137-S139 PolarHBondContact O-N 3.33Å; Q137-S139 VanDerWaalsContact O-N 3.13Å; S139-Q141 PolarHBondContact O-N 3.03Å |
| 140 | C | 26.8 | Very low | 27.8 | Very low | 121 Ų | 121 | 124 Ų | 124 | 82% | 0.818 | 76% | 0.761 | S | S | * | * | | | trans | -68.1 | 83.2 | 168.1 | -72.1 | 0 | 0 | 0 | 0 | 108.2 | V138 S142 | V138-C140 PolarHBondContact O-N 3.23Å; C140-S142 PolarHBondContact O-N 2.84Å |
| 141 | Q | 25 | Very low | 27.9 | Very low | 178 Ų | 178 | 124.9 Ų | 124.9 | 83% | 0.832 | 77% | 0.766 | S | S | * | * | | | trans | -66.6 | 122.3 | 166.9 | -128.9 | 169.8 | 9.6 | 0 | 0 | 107.5 | S139 A143 | S139-Q141 PolarHBondContact O-N 3.03Å; Q141-A143 PolarHBondContact O-N 3.15Å |
| 142 | S | 25.4 | Very low | 27.8 | Very low | 108 Ų | 108 | 131.3 Ų | 131.3 | 76% | 0.755 | 78% | 0.783 | S | S | * | * | | | trans | -63.7 | 96.5 | 179.8 | -50.4 | 0 | 0 | 0 | 0 | 110 | C140 I144 | C140-S142 PolarHBondContact O-N 2.84Å; S142-I144 PolarHBondContact O-N 3.39Å |
| 143 | A | 27 | Very low | 28 | Very low | 97 Ų | 97 | 133.4 Ų | 133.4 | 80% | 0.802 | 78% | 0.782 | S | S | * | * | | | trans | -79 | 83.3 | 165.8 | 0 | 0 | 0 | 0 | 0 | 108.5 | Q141 S145 | Q141-A143 PolarHBondContact O-N 3.15Å; A143-S145 VanDerWaalsContact C-N 3.26Å; A143-S145 PolarHBondContact O-N 3.33Å |
| 144 | I | 27.1 | Very low | 28 | Very low | 165 Ų | 165 | 133.5 Ų | 133.5 | 85% | 0.846 | 78% | 0.78 | S | S | * | * | | | trans | -66.3 | 92.8 | 155.8 | -56.3 | 165.3 | 0 | 0 | 0 | 105.4 | S142 | S142-I144 PolarHBondContact O-N 3.39Š|
| 145 | S | 28.3 | Very low | 28.2 | Very low | 102 Ų | 102 | 136 Ų | 136 | 71% | 0.713 | 79% | 0.786 | S | S | * | * | | | trans | -164.2 | 125.6 | 156.8 | -164 | 0 | 0 | 0 | 0 | 111.5 | A143 S147 | A143-S145 VanDerWaalsContact C-N 3.26Å; A143-S145 PolarHBondContact O-N 3.33Å; S145-S147 PolarHBondContact O-N 3.41Å; S145-S147 VanDerWaalsContact O-N 3.14Å |
| 146 | S | 30.1 | Very low | 28.2 | Very low | 114 Ų | 114 | 135.2 Ų | 135.2 | 80% | 0.797 | 78% | 0.784 | S | S | * | * | | | trans | -55.6 | 102.7 | 175.3 | 49.4 | 0 | 0 | 0 | 0 | 112.6 | | |
| 147 | S | 26.4 | Very low | 28.4 | Very low | 101 Ų | 101 | 139.1 Ų | 139.1 | 71% | 0.706 | 79% | 0.792 | S | S | * | * | S | Bend | trans | 174.3 | 130 | 139.5 | 60.2 | 0 | 0 | 0 | 0 | 109.2 | S145 K149 | S145-S147 PolarHBondContact O-N 3.41Å; S145-S147 VanDerWaalsContact O-N 3.14Å; S147-K149 PolarHBondContact O-N 2.77Å |
| 148 | S | 29.4 | Very low | 28.6 | Very low | 127 Ų | 127 | 135.5 Ų | 135.5 | 89% | 0.888 | 78% | 0.783 | S | S | * | * | | | trans | -27.3 | 98.7 | 168.9 | -35 | 0 | 0 | 0 | 0 | 114.7 | | |
| 149 | K | 25.8 | Very low | 28.7 | Very low | 196 Ų | 196 | 135.4 Ų | 135.4 | 85% | 0.852 | 78% | 0.782 | S | S | * | * | | | trans | -141.3 | 120.5 | 156.7 | -95.9 | 179.6 | -178.1 | 171 | 0 | 108.4 | S147 C151 | S147-K149 PolarHBondContact O-N 2.77Å; K149-C151 PolarHBondContact O-N 3.42Å |
| 150 | A | 27 | Very low | 28.8 | Very low | 94 Ų | 94 | 137 Ų | 137 | 78% | 0.777 | 78% | 0.783 | S | S | * | * | | | trans | -46.7 | 130.5 | 177.3 | 0 | 0 | 0 | 0 | 0 | 111 | R152 | A150-R152 VanDerWaalsContact C-N 3.3Å; A150-R152 PolarHBondContact O-N 3.17Å |
| 151 | C | 29 | Very low | 28.8 | Very low | 132 Ų | 132 | 136.1 Ų | 136.1 | 89% | 0.892 | 77% | 0.773 | S | S | * | * | | | trans | -60.2 | 99.2 | 159.7 | -68.8 | 0 | 0 | 0 | 0 | 106.9 | K149 Q153 | K149-C151 PolarHBondContact O-N 3.42Å; C151-Q153 VanDerWaalsContact C-N 3.31Å; C151-Q153 PolarHBondContact O-N 3.04Å |
| 152 | R | 28 | Very low | 29 | Very low | 239 Ų | 239 | 134.6 Ų | 134.6 | 90% | 0.902 | 77% | 0.769 | S | S | * | * | | | trans | -66.5 | 100.8 | 161.4 | -86.8 | -169.3 | 165 | -166.2 | -4.2 | 106.1 | A150 Q154 | A150-R152 VanDerWaalsContact C-N 3.3Å; A150-R152 PolarHBondContact O-N 3.17Å; R152-Q154 PolarHBondContact O-N 3.49Å; R152-Q154 VanDerWaalsContact O-N 3.13Å |
| 153 | Q | 34.6 | Very low | 29.2 | Very low | 166 Ų | 166 | 137.5 Ų | 137.5 | 78% | 0.776 | 77% | 0.771 | S | S | * | * | | | trans | -55.3 | 116.5 | 160 | -161.1 | 167.2 | -3.2 | 0 | 0 | 105.6 | C151 N155 | C151-Q153 VanDerWaalsContact C-N 3.31Å; C151-Q153 PolarHBondContact O-N 3.04Å; Q153-N155 PolarHBondContact O-N 3.11Å; Q153-N155 VanDerWaalsContact O-N 3.12Å |
| 154 | Q | 30.8 | Very low | 29.3 | Very low | 165 Ų | 165 | 141.7 Ų | 141.7 | 77% | 0.771 | 77% | 0.766 | S | S | * | * | | | trans | -56.4 | 121.3 | 165.3 | -103.6 | -178.1 | -13.2 | 0 | 0 | 105.2 | R152 S156 | R152-Q154 PolarHBondContact O-N 3.49Å; R152-Q154 VanDerWaalsContact O-N 3.13Å; Q154-S156 VanDerWaalsContact C-N 3.33Å; Q154-S156 PolarHBondContact O-N 3.3Å |
| 155 | N | 32.6 | Very low | 29.5 | Very low | 159 Ų | 159 | 138.8 Ų | 138.8 | 85% | 0.85 | 76% | 0.757 | S | S | * | * | | | trans | -48.5 | 103.5 | 171.9 | -70.5 | -20.6 | 0 | 0 | 0 | 107.3 | Q153 E157 | Q153-N155 PolarHBondContact O-N 3.11Å; Q153-N155 VanDerWaalsContact O-N 3.12Å; N155-E157 VanDerWaalsContact C-N 3.31Å; N155-E157 PolarHBondContact O-N 3.31Å |
| 156 | S | 31.2 | Very low | 29.5 | Very low | 91 Ų | 91 | 142.9 Ų | 142.9 | 64% | 0.636 | 77% | 0.768 | S | S | * | * | | | trans | -67.6 | 101.1 | 165.6 | 49.5 | 0 | 0 | 0 | 0 | 105 | Q154 V158 | Q154-S156 VanDerWaalsContact C-N 3.33Å; Q154-S156 PolarHBondContact O-N 3.3Å; S156-V158 PolarHBondContact O-N 2.99Å |
| 157 | E | 31.1 | Very low | 29.5 | Very low | 178 Ų | 178 | 143 Ų | 143 | 83% | 0.832 | 76% | 0.758 | S | S | * | * | | | trans | -52.4 | 110.8 | 164.8 | -93.6 | 178.7 | 144.3 | 0 | 0 | 107.5 | N155 T159 | N155-E157 VanDerWaalsContact C-N 3.31Å; N155-E157 PolarHBondContact O-N 3.31Å; E157-T159 VanDerWaalsContact C-N 3.34Å; E157-T159 PolarHBondContact O-N 3.31Å; E157-T159 VanDerWaalsContact O-N 3.16Å |
| 158 | V | 30.7 | Very low | 29.6 | Very low | 110 Ų | 110 | 143.6 Ų | 143.6 | 67% | 0.667 | 76% | 0.759 | S | S | * | * | | | trans | -82.1 | 89.8 | 170.1 | 179.7 | 0 | 0 | 0 | 0 | 106.1 | S156 L160 | S156-V158 PolarHBondContact O-N 2.99Å; V158-L160 PolarHBondContact O-N 2.91Å |
| 159 | T | 29.6 | Very low | 29.6 | Very low | 101 Ų | 101 | 148.5 Ų | 148.5 | 62% | 0.62 | 76% | 0.76 | S | S | * | * | | | trans | -75.6 | 108.9 | 171.4 | -48.3 | 0 | 0 | 0 | 0 | 109 | E157 T161 | E157-T159 VanDerWaalsContact C-N 3.34Å; E157-T159 PolarHBondContact O-N 3.31Å; E157-T159 VanDerWaalsContact O-N 3.16Å; T159-T161 PolarHBondContact O-N 2.95Å |
| 160 | L | 29.5 | Very low | 29.9 | Very low | 134 Ų | 134 | 146.9 Ų | 146.9 | 70% | 0.702 | 76% | 0.761 | S | S | * | * | | | trans | -84.1 | 99.6 | 171 | -90.2 | 154.9 | 0 | 0 | 0 | 109.6 | V158 I162 | V158-L160 PolarHBondContact O-N 2.91Å; L160-I162 PolarHBondContact O-N 2.98Å |
| 161 | T | 26.5 | Very low | 30.4 | Very low | 101 Ų | 101 | 157.4 Ų | 157.4 | 62% | 0.62 | 78% | 0.78 | S | S | * | * | | | trans | -86.2 | 106.3 | 172.9 | -40.1 | 0 | 0 | 0 | 0 | 109.9 | T159 H163 | T159-T161 PolarHBondContact O-N 2.95Å; T161-H163 PolarHBondContact O-N 2.99Å |
| 162 | I | 29.3 | Very low | 30.5 | Very low | 147 Ų | 147 | 158.7 Ų | 158.7 | 75% | 0.754 | 78% | 0.775 | S | S | * | * | | | trans | -83.5 | 105.1 | 175.1 | -58.3 | 174.2 | 0 | 0 | 0 | 108.8 | L160 R164 | L160-I162 PolarHBondContact O-N 2.98Å; I162-R164 PolarHBondContact O-N 3.09Å |
| 163 | H | 29.7 | Very low | 30.6 | Very low | 169 Ų | 169 | 154.4 Ų | 154.4 | 78% | 0.782 | 77% | 0.768 | S | S | * | * | | | trans | -71.5 | 105.7 | 166.4 | -85.4 | -88.6 | 0 | 0 | 0 | 109.5 | T161 P165 | T161-H163 PolarHBondContact O-N 2.99Å; H163-P165 WeakPolarHBondContact O-CD 3.43Å |
| 164 | R | 29.5 | Very low | 30.4 | Very low | 184 Ų | 184 | 153.8 Ų | 153.8 | 69% | 0.694 | 77% | 0.768 | S | S | * | * | | | trans | -73.3 | 122.3 | 166.6 | -76.6 | -176.6 | 175.6 | -166.5 | -5.2 | 108.8 | Y88 I162 M166 | Y88-R164 PolarHBondContact OH-NH2 3.17Å; I162-R164 PolarHBondContact O-N 3.09Å; R164-M166 PolarHBondContact O-N 2.85Å; R164-M166 VanDerWaalsContact O-N 3.17Å |
| 165 | P | 30.2 | Very low | 30.4 | Very low | 104 Ų | 104 | 153.1 Ų | 153.1 | 68% | 0.675 | 77% | 0.767 | S | S | * | * | | | trans | -63.6 | 118.5 | 166.5 | 24.5 | -29.3 | 0 | 0 | 0 | 108.3 | H163 I167 | H163-P165 WeakPolarHBondContact O-CD 3.43Å; P165-I167 PolarHBondContact O-N 3.07Å |
| 166 | M | 28.2 | Very low | 30.3 | Very low | 189 Ų | 189 | 152.8 Ų | 152.8 | 93% | 0.931 | 76% | 0.762 | S | S | * | * | | | trans | -67.1 | 102.6 | 164.5 | -93.4 | -166.3 | 164.2 | 0 | 0 | 107.4 | R164 P168 | R164-M166 PolarHBondContact O-N 2.85Å; R164-M166 VanDerWaalsContact O-N 3.17Å; M166-P168 WeakPolarHBondContact O-CD 3.2Å |
| 167 | I | 30.1 | Very low | 30.2 | Very low | 117 Ų | 117 | 156.9 Ų | 156.9 | 60% | 0.6 | 77% | 0.771 | S | S | * | * | | | trans | -74.4 | 117.4 | 165.1 | -58.4 | 174.1 | 0 | 0 | 0 | 106.1 | P165 Y169 | P165-I167 PolarHBondContact O-N 3.07Å; I167-Y169 PolarHBondContact O-N 2.93Å; I167-Y169 VanDerWaalsContact O-N 3.17Å |
| 168 | P | 29.9 | Very low | 30.1 | Very low | 112 Ų | 112 | 155.4 Ų | 155.4 | 73% | 0.727 | 77% | 0.766 | S | S | * | * | | | trans | -66.1 | 117.9 | 175 | 26 | -30.3 | 0 | 0 | 0 | 108.7 | M166 N170 | M166-P168 WeakPolarHBondContact O-CD 3.2Å; P168-N170 PolarHBondContact O-N 3.08Å |
| 169 | Y | 28.5 | Very low | 30.1 | Very low | 231 Ų | 231 | 158.8 Ų | 158.8 | 91% | 0.906 | 77% | 0.774 | S | S | * | * | | | trans | -67.3 | 101.4 | 166.1 | -99.2 | -91.7 | 0 | 0 | 0 | 107.9 | I167 | I167-Y169 PolarHBondContact O-N 2.93Å; I167-Y169 VanDerWaalsContact O-N 3.17Å |
| 170 | N | 33.2 | Very low | 30.1 | Very low | 161 Ų | 161 | 163.7 Ų | 163.7 | 86% | 0.861 | 79% | 0.787 | S | S | * | * | | | trans | -81.5 | 124 | 164.2 | -114.1 | -22.9 | 0 | 0 | 0 | 108.3 | P168 | P168-N170 PolarHBondContact O-N 3.08Š|
| 171 | R | 37.2 | Very low | 30.2 | Very low | 315 Ų | 315 | 166.4 Ų | 166.4 | 100% | 1.189 | 79% | 0.794 | S | S | * | * | | | trans | -94.8 | 0 | 178.3 | -165.2 | -175.5 | -167.2 | -166.8 | 4.4 | 110 | | |