# AA SS3 SS8 ASA HSEa-u HSEa-d CN13 theta tau phi psi P(3-C) P(3-E) P(3-H) P(8-C) P(8-S) P(8-T) P(8-H) P(8-G) P(8-I) P(8-E) P(8-B) 0 A C C 52.82 10.21 13.05 23.99 116.22 -139.66 -83.93 141.75 99.88 0.07 0.05 99.79 0.09 0.05 0.02 0.00 0.00 0.03 0.01 1 K C C 126.51 5.17 12.25 19.11 115.42 -140.21 -89.77 138.30 84.84 1.69 13.47 80.42 1.20 3.69 11.64 1.41 0.00 0.72 0.92 2 S C C 59.35 6.81 10.35 18.59 112.46 -122.01 -80.74 147.43 67.17 1.74 31.08 51.95 7.26 7.73 26.86 4.51 0.00 0.80 0.88 3 K H H 143.41 3.31 13.01 17.72 96.03 -126.90 -68.48 -25.58 42.78 0.92 56.31 19.42 10.22 14.86 46.90 7.67 0.05 0.43 0.45 4 N H H 82.21 7.18 12.90 21.35 98.78 57.73 -84.47 -1.45 39.47 0.95 59.58 19.01 9.04 13.39 50.08 7.53 0.06 0.44 0.47 5 H H H 82.67 9.66 13.25 23.79 99.49 78.47 -78.67 -16.23 33.93 1.04 65.03 22.16 6.73 6.97 58.27 4.93 0.02 0.48 0.44 6 T H H 64.43 7.44 15.30 23.81 101.71 83.04 -80.74 -21.97 32.02 1.07 66.91 21.86 5.52 6.18 62.05 3.46 0.01 0.52 0.39 7 T H H 62.72 8.13 16.04 25.03 99.44 62.96 -76.69 -31.48 27.25 0.78 71.97 17.06 5.47 6.19 67.65 2.97 0.01 0.36 0.29 8 H H H 84.33 9.70 15.53 25.82 96.75 58.24 -71.39 -35.61 24.78 0.60 74.61 13.33 5.37 7.49 70.26 3.01 0.02 0.28 0.24 9 N H H 77.35 7.02 17.23 24.94 96.44 53.04 -72.15 -32.16 26.22 0.49 73.29 13.97 5.11 8.34 69.21 2.92 0.02 0.22 0.21 10 Q H H 78.17 7.88 16.95 25.67 94.99 57.31 -70.09 -33.88 21.55 0.37 78.08 11.66 4.11 6.82 74.55 2.52 0.01 0.16 0.16 11 S H H 33.92 10.87 14.19 26.22 96.42 58.13 -69.00 -37.11 17.10 0.31 82.59 10.05 2.88 5.11 79.40 2.28 0.01 0.15 0.12 12 R H H 126.07 3.95 17.26 21.81 93.78 55.58 -66.25 -39.25 10.06 0.21 89.73 4.13 1.78 4.68 87.00 2.20 0.03 0.11 0.08 13 K H H 94.21 4.39 16.45 21.74 92.82 52.66 -65.99 -40.50 7.59 0.22 92.19 2.82 1.42 3.95 89.26 2.32 0.04 0.11 0.07 14 W H H 71.32 10.27 12.55 24.23 92.87 50.43 -66.41 -40.61 6.15 0.22 93.64 2.48 1.05 3.14 90.34 2.76 0.03 0.13 0.07 15 H H H 100.83 6.52 13.69 21.43 93.63 48.90 -68.99 -38.20 7.85 0.29 91.85 2.62 1.19 4.61 87.55 3.70 0.07 0.17 0.10 16 R H H 158.18 1.98 14.94 17.17 95.58 47.96 -73.49 -31.95 14.48 0.20 85.32 2.08 1.93 10.83 81.63 3.23 0.10 0.09 0.11 17 N H H 93.47 4.09 13.45 18.69 99.55 32.12 -99.99 -0.02 38.67 0.19 61.13 3.03 5.34 30.02 59.56 1.78 0.07 0.06 0.14 18 G C T 48.19 4.02 13.71 18.92 97.23 -113.97 77.20 13.61 98.17 0.37 1.46 31.46 23.83 43.07 0.57 0.73 0.00 0.18 0.16 19 I C C 67.42 9.80 10.02 21.17 116.84 140.20 -90.59 135.60 96.40 2.31 1.29 74.06 19.37 2.76 0.52 0.71 0.00 0.94 1.63 20 K C C 141.30 2.83 15.79 19.72 116.24 -133.97 -86.81 139.25 97.65 1.53 0.82 82.73 13.32 1.48 0.37 0.39 0.00 0.60 1.11 21 K C C 100.85 10.89 11.03 22.53 114.70 -109.13 -77.26 136.10 99.37 0.37 0.26 87.81 11.22 0.38 0.14 0.10 0.00 0.14 0.21 22 P C C 51.94 8.64 10.96 21.46 113.56 -109.55 -64.68 149.25 93.31 0.51 6.18 86.74 3.74 3.36 2.20 3.35 0.00 0.21 0.39 23 R C G 179.09 1.86 12.79 15.71 93.73 -119.51 -63.02 -30.62 51.50 0.62 47.87 20.09 11.51 19.41 11.85 36.45 0.00 0.28 0.40 24 S H G 71.13 4.04 11.27 16.77 97.64 62.69 -77.42 -15.16 43.18 0.67 56.15 14.42 9.21 19.55 14.16 41.96 0.01 0.32 0.36 25 Q H G 94.79 7.65 10.87 19.75 98.88 62.94 -81.29 3.02 40.30 0.74 58.96 22.30 7.47 10.37 16.04 43.12 0.00 0.38 0.32 26 R C C 131.63 6.21 12.75 20.31 101.51 94.85 -81.75 2.21 58.44 1.01 40.56 31.23 12.26 14.60 15.82 24.97 0.01 0.43 0.70 27 Y C C 88.64 10.17 10.28 21.41 109.61 59.47 -97.09 107.17 70.74 1.03 28.23 44.79 14.15 11.48 11.40 16.84 0.00 0.39 0.94 28 E H G 136.20 2.59 14.57 18.47 94.64 -157.62 -65.77 -31.11 30.25 0.31 69.45 6.71 4.59 17.87 10.77 59.76 0.00 0.17 0.14 29 S H G 70.47 4.37 14.63 20.26 92.16 63.32 -71.85 -17.79 31.57 0.19 68.23 3.46 3.29 22.96 9.01 61.09 0.00 0.10 0.09 30 L H G 34.80 16.50 9.55 25.67 95.97 55.56 -92.68 -3.72 36.15 0.31 63.54 7.67 5.06 21.85 6.07 59.02 0.00 0.17 0.15 31 K C T 135.13 4.26 12.80 19.67 110.65 119.02 -63.84 131.05 95.51 0.26 4.23 3.15 3.90 89.05 1.46 2.06 0.00 0.10 0.28 32 G C T 64.13 0.84 16.18 15.67 94.84 18.09 83.61 -0.73 98.64 0.09 1.28 2.50 5.53 90.73 0.21 0.94 0.00 0.05 0.04 33 V C C 45.57 14.13 8.26 22.38 119.74 120.73 -81.71 145.28 97.63 2.00 0.37 62.29 33.86 0.55 0.18 0.13 0.00 0.33 2.66 34 D C C 72.29 4.83 14.99 21.14 110.67 -105.33 -70.98 133.41 99.85 0.11 0.04 99.07 0.79 0.02 0.02 0.00 0.00 0.02 0.07 35 P H H 84.30 5.34 13.48 20.43 92.27 -129.39 -59.02 -34.81 4.66 0.00 95.33 0.34 0.32 3.85 94.48 1.00 0.00 0.00 0.00 36 K H H 122.18 3.54 16.83 21.03 92.05 55.18 -64.71 -39.53 2.00 0.00 98.00 0.13 0.12 1.66 97.08 1.00 0.00 0.00 0.00 37 F H H 70.98 8.95 15.34 25.41 92.54 49.04 -66.38 -40.28 0.44 0.00 99.56 0.09 0.04 0.24 98.97 0.66 0.00 0.00 0.00 38 L H H 54.57 8.64 15.76 25.82 91.84 51.78 -63.17 -42.16 0.18 0.00 99.82 0.03 0.01 0.09 99.67 0.19 0.00 0.00 0.00 39 R H H 115.87 4.29 19.64 24.32 91.95 49.95 -63.98 -41.67 0.36 0.00 99.64 0.03 0.01 0.25 99.57 0.14 0.00 0.00 0.00 40 N H H 58.34 8.28 18.36 27.54 92.19 49.38 -65.26 -40.65 1.35 0.00 98.65 0.09 0.05 1.08 98.60 0.17 0.00 0.00 0.00 41 M H H 55.37 10.78 17.55 29.23 92.23 51.34 -64.83 -40.99 1.24 0.00 98.76 0.18 0.09 0.78 98.59 0.36 0.00 0.00 0.00 42 R H H 106.32 5.21 20.20 25.71 92.11 51.23 -64.34 -41.86 1.31 0.00 98.68 0.21 0.10 0.82 98.29 0.57 0.00 0.00 0.00 43 F H H 79.47 6.09 18.81 25.92 92.33 49.80 -64.88 -41.56 1.58 0.01 98.41 0.30 0.15 0.96 97.67 0.93 0.00 0.00 0.00 44 A H H 25.71 11.24 14.72 27.50 92.09 52.35 -63.86 -39.87 2.51 0.01 97.47 0.46 0.23 1.57 96.17 1.55 0.00 0.01 0.00 45 K H H 112.77 5.50 17.57 23.94 92.15 52.06 -66.53 -35.15 7.45 0.03 92.52 0.83 0.60 5.67 90.07 2.79 0.02 0.01 0.01 46 K H H 128.36 3.23 17.61 21.05 93.11 52.91 -70.95 -27.90 17.52 0.08 82.40 1.63 1.62 14.06 80.18 2.41 0.03 0.03 0.04 47 H H H 92.39 8.66 13.31 22.78 100.40 48.88 -92.21 0.35 46.91 0.66 52.43 13.16 10.59 24.23 48.95 2.34 0.06 0.22 0.45 48 N C C 70.32 6.59 13.61 21.42 118.23 86.94 -94.03 142.20 72.50 1.34 26.15 55.05 6.97 8.39 26.11 2.15 0.00 0.48 0.86 49 K H H 142.11 3.48 13.88 18.85 92.96 -117.79 -63.68 -32.77 29.26 0.37 70.37 7.69 6.58 15.99 65.15 4.15 0.07 0.15 0.22 50 K H H 137.67 1.54 16.84 17.62 92.81 54.20 -66.79 -38.13 22.95 0.20 76.85 4.22 3.85 15.03 72.77 3.87 0.06 0.08 0.12 51 G H H 17.99 7.38 14.44 24.04 92.96 50.72 -64.12 -41.63 15.83 0.20 83.97 7.46 2.47 6.20 80.72 2.96 0.01 0.09 0.09 52 L H H 51.08 10.95 13.83 25.91 92.40 51.59 -64.20 -40.98 3.46 0.03 96.51 1.48 0.46 1.41 95.62 1.00 0.00 0.01 0.01 53 K H H 122.27 2.76 18.61 21.57 91.76 51.02 -64.25 -40.92 1.88 0.02 98.10 0.66 0.21 0.91 97.45 0.75 0.00 0.01 0.00 54 K H H 120.68 2.31 19.34 21.17 92.05 49.76 -65.38 -40.53 1.46 0.01 98.53 0.49 0.15 0.71 98.05 0.59 0.00 0.00 0.00 55 M H H 60.28 10.01 16.33 27.47 92.42 50.06 -65.25 -41.15 1.13 0.01 98.86 0.38 0.11 0.53 98.69 0.29 0.00 0.00 0.00 56 Q H H 83.15 7.55 18.28 26.64 91.85 50.52 -64.11 -40.90 1.18 0.01 98.82 0.33 0.10 0.61 98.74 0.21 0.00 0.00 0.00 57 A H H 54.16 2.92 19.72 22.39 91.77 50.40 -64.06 -41.22 1.40 0.00 98.60 0.32 0.12 0.78 98.58 0.19 0.00 0.00 0.00 58 N H H 79.57 4.23 20.11 24.54 92.16 49.13 -66.12 -40.24 1.96 0.00 98.03 0.45 0.17 1.10 98.11 0.17 0.00 0.00 0.00 59 N H H 59.19 10.22 17.82 28.78 92.02 50.61 -65.03 -40.14 1.42 0.00 98.58 0.34 0.12 0.73 98.68 0.13 0.00 0.00 0.00 60 A H H 47.95 6.51 19.14 26.56 92.12 51.60 -63.99 -41.28 0.53 0.00 99.47 0.11 0.04 0.27 99.50 0.09 0.00 0.00 0.00 61 K H H 125.65 2.27 22.20 23.70 91.77 49.80 -65.04 -40.91 0.35 0.00 99.65 0.06 0.02 0.19 99.66 0.06 0.00 0.00 0.00 62 A H H 35.95 8.28 18.92 28.32 91.94 50.12 -64.41 -41.23 0.30 0.00 99.70 0.05 0.02 0.16 99.72 0.05 0.00 0.00 0.00 63 M H H 57.67 12.24 18.77 31.34 92.13 50.00 -63.98 -41.31 0.30 0.00 99.70 0.05 0.02 0.16 99.73 0.04 0.00 0.00 0.00 64 A H H 53.41 4.93 21.38 26.61 91.64 50.59 -63.97 -41.42 0.36 0.00 99.64 0.05 0.02 0.20 99.69 0.04 0.00 0.00 0.00 65 A H H 50.65 4.15 22.03 26.08 91.59 50.02 -64.38 -41.51 0.43 0.00 99.57 0.06 0.02 0.24 99.62 0.06 0.00 0.00 0.00 66 R H H 84.60 11.37 20.42 31.78 92.19 49.87 -64.71 -41.20 0.46 0.00 99.54 0.07 0.02 0.26 99.58 0.06 0.00 0.00 0.00 67 A H H 29.80 11.11 18.63 30.76 91.83 51.37 -63.70 -41.86 0.32 0.00 99.68 0.05 0.02 0.17 99.71 0.05 0.00 0.00 0.00 68 E H H 108.96 2.74 23.11 25.06 91.69 50.50 -64.66 -41.38 0.30 0.00 99.70 0.04 0.02 0.17 99.72 0.06 0.00 0.00 0.00 69 A H H 41.71 7.11 19.64 27.50 91.96 50.34 -64.83 -41.27 0.53 0.00 99.47 0.07 0.03 0.32 99.47 0.11 0.00 0.00 0.00 70 I H H 42.38 13.32 16.76 30.64 92.28 49.80 -65.03 -41.01 0.95 0.00 99.04 0.15 0.07 0.58 98.94 0.26 0.00 0.00 0.00 71 K H H 113.73 5.50 18.83 25.28 91.69 52.40 -64.62 -38.34 3.02 0.01 96.97 0.43 0.23 2.06 96.54 0.73 0.00 0.00 0.00 72 A H H 60.86 3.60 17.70 21.59 92.34 52.75 -67.28 -34.11 13.48 0.05 86.47 1.48 0.98 10.50 85.57 1.41 0.01 0.02 0.03 73 L H H 76.78 8.18 15.14 24.15 94.69 50.80 -75.50 -26.21 34.59 0.34 65.08 10.09 4.06 19.86 63.54 2.11 0.02 0.13 0.18 74 V C C 65.72 10.28 12.90 23.81 101.90 56.82 -86.07 -9.01 65.13 0.72 34.15 43.80 7.92 11.45 34.28 1.88 0.00 0.26 0.41 75 S C C 63.37 4.23 14.36 19.55 108.78 101.88 -85.07 130.11 74.18 0.59 25.23 56.85 6.20 9.61 24.00 2.76 0.00 0.24 0.34 76 R C H 150.54 4.45 13.45 19.22 96.67 -110.08 -70.05 -19.13 51.47 0.69 47.83 29.55 9.58 12.53 40.68 7.00 0.01 0.30 0.36 77 K H H 122.57 4.04 15.20 20.20 95.05 66.03 -68.70 -34.26 41.87 0.73 57.39 25.19 6.37 10.63 48.89 8.24 0.01 0.35 0.32 78 L H H 70.07 9.68 14.26 24.60 95.33 56.99 -70.38 -34.61 30.71 0.67 68.62 20.21 4.28 6.91 58.78 9.23 0.01 0.35 0.25 79 H H H 88.03 9.83 16.36 26.57 95.17 58.14 -67.95 -35.49 24.48 0.47 75.05 14.77 3.56 6.75 66.86 7.65 0.01 0.25 0.17 80 R H H 111.36 7.99 18.25 26.81 93.86 55.82 -66.79 -37.48 18.49 0.36 81.16 9.01 2.86 7.12 73.72 6.94 0.02 0.20 0.13 81 L H H 70.89 7.52 19.23 27.10 92.79 53.42 -65.40 -40.30 7.91 0.16 91.94 3.56 1.14 3.39 85.41 6.34 0.01 0.10 0.04 82 A H H 26.84 12.05 17.20 30.22 92.36 52.93 -64.92 -39.66 3.86 0.09 96.06 1.20 0.48 2.10 88.15 7.98 0.01 0.07 0.01 83 Y H H 68.92 12.62 17.20 30.12 92.76 51.23 -66.95 -37.27 4.40 0.09 95.51 0.85 0.48 2.91 86.89 8.77 0.01 0.07 0.02 84 I H H 79.08 8.17 18.62 27.37 93.39 51.08 -71.67 -28.78 9.83 0.15 90.02 1.30 1.08 7.40 83.53 6.49 0.06 0.09 0.05 85 A H H 54.38 8.01 17.27 25.80 94.63 53.74 -80.46 -16.40 31.49 0.36 68.15 3.25 5.62 23.78 63.31 3.44 0.21 0.13 0.26 86 H C C 60.26 12.37 11.77 25.07 111.13 89.20 -93.78 113.35 97.53 0.51 1.97 49.72 46.17 1.45 1.77 0.32 0.00 0.12 0.45 87 P C H 93.37 3.63 15.24 20.26 93.36 -149.23 -61.85 -30.63 51.47 0.19 48.34 4.97 5.62 39.05 40.41 9.65 0.04 0.09 0.17 88 K H H 125.17 3.39 17.55 21.47 93.49 56.24 -70.49 -28.04 42.07 0.18 57.75 3.67 4.03 32.84 50.79 8.40 0.06 0.08 0.13 89 L H H 31.86 15.19 13.86 29.30 93.23 56.68 -67.18 -38.64 20.62 0.24 79.14 6.24 3.46 11.18 70.76 8.10 0.03 0.12 0.11 90 G H H 21.33 11.84 15.74 28.43 92.10 55.58 -61.86 -43.22 12.20 0.15 87.65 5.78 1.70 4.87 83.48 4.03 0.00 0.08 0.05 91 R H H 146.81 2.22 21.54 22.92 92.21 49.36 -65.73 -40.69 5.61 0.09 94.30 1.76 0.79 3.01 91.03 3.33 0.01 0.05 0.02 92 R H H 109.83 5.92 20.89 27.25 92.39 48.68 -66.10 -40.72 4.33 0.08 95.59 1.42 0.53 2.31 92.83 2.84 0.01 0.05 0.02 93 A H H 13.21 16.32 15.70 32.75 92.05 50.88 -64.00 -42.26 3.29 0.05 96.65 1.23 0.41 1.57 95.03 1.70 0.00 0.03 0.01 94 R H H 113.32 7.03 20.60 28.25 91.77 51.20 -64.28 -40.90 3.39 0.04 96.57 1.03 0.38 1.85 95.33 1.38 0.00 0.02 0.01 95 A H H 51.24 3.42 19.99 23.41 91.62 51.41 -63.94 -41.52 2.99 0.04 96.97 0.85 0.35 1.64 95.83 1.30 0.00 0.02 0.01 96 R H H 91.86 7.56 18.51 26.99 92.35 49.17 -65.72 -41.45 3.62 0.06 96.32 1.02 0.45 2.08 94.67 1.73 0.01 0.04 0.01 97 I H H 51.19 11.45 15.15 27.53 92.67 48.47 -65.83 -40.95 4.89 0.10 95.01 1.27 0.59 2.93 93.15 1.96 0.01 0.06 0.02 98 A H H 57.57 3.97 15.15 20.21 92.39 51.16 -65.69 -37.09 11.45 0.13 88.42 2.10 1.35 7.86 85.51 3.02 0.03 0.07 0.05 99 R H H 157.02 1.87 14.66 16.76 93.68 52.42 -71.01 -28.66 35.18 0.18 64.64 2.41 2.90 29.56 59.53 5.32 0.09 0.08 0.12 100 G C T 40.55 6.27 11.68 19.24 98.26 50.24 -70.54 -17.94 57.39 0.28 42.34 7.00 4.85 44.53 38.73 4.57 0.02 0.11 0.19 101 L C C 100.10 6.12 9.71 17.29 102.44 71.93 -81.75 5.24 77.73 0.74 21.54 56.91 2.30 18.91 17.94 3.09 0.00 0.32 0.54 102 R C C 163.90 2.93 12.86 17.28 104.87 100.39 -80.38 64.00 99.92 0.04 0.04 99.80 0.09 0.08 0.02 0.00 0.00 0.02 0.01