# 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 M C C 116.81 5.34 10.68 17.57 107.95 65.92 -86.67 108.26 99.94 0.03 0.03 99.81 0.08 0.08 0.01 0.00 0.00 0.01 0.01 1 D C C 109.38 2.57 9.89 14.09 108.73 101.15 -86.32 103.07 95.13 0.54 4.33 85.48 1.47 8.78 2.18 1.51 0.00 0.26 0.33 2 A C C 89.37 1.75 9.71 12.59 103.98 84.99 -86.91 19.25 94.32 0.60 5.08 51.37 25.54 17.57 2.42 2.41 0.00 0.24 0.44 3 L C C 76.39 8.50 6.76 16.23 117.04 117.97 -89.93 139.80 95.47 0.64 3.89 53.65 38.04 3.84 2.66 1.01 0.00 0.18 0.63 4 N C C 86.42 2.13 12.59 15.20 118.11 -118.50 -77.33 161.17 97.13 0.18 2.69 92.83 3.44 0.85 2.50 0.21 0.00 0.05 0.13 5 S H H 85.00 1.74 10.92 13.61 92.86 -102.89 -59.87 -37.94 4.60 0.01 95.40 1.25 0.84 2.25 94.83 0.82 0.00 0.00 0.00 6 K H H 141.79 1.01 12.68 13.11 92.35 52.02 -65.39 -40.09 2.31 0.00 97.69 0.42 0.25 1.40 97.11 0.82 0.00 0.00 0.00 7 E H H 87.30 3.79 12.08 17.44 92.22 49.23 -65.89 -39.97 1.14 0.00 98.86 0.33 0.11 0.58 98.24 0.74 0.00 0.00 0.00 8 Q H H 86.24 3.99 12.75 18.30 91.77 51.56 -63.91 -40.99 0.58 0.00 99.42 0.16 0.05 0.27 99.26 0.26 0.00 0.00 0.00 9 Q H H 102.31 1.63 15.32 16.42 91.82 50.24 -64.71 -41.24 0.56 0.00 99.43 0.11 0.03 0.30 99.44 0.12 0.00 0.00 0.00 10 E H H 103.73 2.17 15.40 17.59 91.90 49.99 -64.91 -41.41 0.57 0.00 99.43 0.09 0.03 0.32 99.45 0.11 0.00 0.00 0.00 11 F H H 98.97 4.27 14.41 19.90 92.02 50.06 -64.82 -40.89 0.62 0.00 99.38 0.11 0.03 0.35 99.38 0.12 0.00 0.00 0.00 12 Q H H 97.50 2.84 15.77 19.14 91.78 51.00 -64.46 -40.43 0.68 0.00 99.32 0.13 0.04 0.37 99.35 0.11 0.00 0.00 0.00 13 K H H 118.03 1.92 16.35 17.89 92.13 50.56 -64.94 -40.89 1.05 0.00 98.95 0.19 0.06 0.60 99.01 0.13 0.00 0.00 0.00 14 V H H 73.20 3.08 15.83 19.50 92.01 49.94 -64.70 -42.03 0.87 0.00 99.13 0.20 0.07 0.44 99.17 0.12 0.00 0.00 0.00 15 V H H 70.98 3.59 15.64 20.17 91.97 49.70 -64.49 -41.48 0.78 0.00 99.22 0.24 0.06 0.35 99.22 0.12 0.00 0.00 0.00 16 E H H 97.37 2.89 16.01 19.35 91.77 50.61 -64.08 -40.79 0.94 0.00 99.06 0.23 0.07 0.48 99.09 0.14 0.00 0.00 0.00 17 Q H H 98.65 2.37 16.51 18.82 91.93 50.31 -64.86 -40.69 1.15 0.00 98.84 0.22 0.09 0.65 98.88 0.16 0.00 0.00 0.00 18 K H H 108.78 2.84 16.33 19.47 92.07 49.80 -65.35 -40.66 1.56 0.00 98.44 0.42 0.14 0.82 98.39 0.23 0.00 0.00 0.00 19 Q H H 90.92 3.47 15.72 20.01 92.04 50.46 -64.84 -40.60 1.99 0.00 98.00 0.51 0.17 1.08 97.94 0.29 0.00 0.00 0.00 20 M H H 96.11 3.02 16.17 19.52 91.89 50.57 -64.52 -41.01 1.76 0.00 98.23 0.50 0.16 0.90 98.11 0.33 0.00 0.00 0.00 21 K H H 112.05 2.46 16.75 19.17 91.92 50.35 -64.63 -40.92 1.14 0.00 98.86 0.28 0.09 0.60 98.79 0.23 0.00 0.00 0.00 22 D H H 70.91 3.35 15.89 20.00 92.02 50.13 -64.70 -40.74 1.42 0.00 98.57 0.33 0.12 0.81 98.48 0.26 0.00 0.00 0.00 23 F H H 105.08 3.60 15.95 20.37 92.04 50.33 -64.55 -41.20 0.85 0.00 99.15 0.17 0.06 0.49 99.05 0.22 0.00 0.00 0.00 24 M H H 96.37 3.66 16.11 20.39 91.95 50.66 -64.62 -40.50 0.41 0.00 99.59 0.07 0.02 0.25 99.49 0.17 0.00 0.00 0.00 25 R H H 136.55 2.36 17.09 19.35 91.98 50.29 -65.28 -40.90 0.47 0.00 99.53 0.04 0.02 0.33 99.41 0.19 0.00 0.00 0.00 26 L H H 84.22 3.50 16.89 20.97 92.10 50.21 -64.76 -41.81 0.70 0.00 99.30 0.06 0.03 0.51 99.19 0.22 0.00 0.00 0.00 27 Y H H 104.44 5.74 16.70 23.55 92.20 49.43 -65.13 -40.89 0.89 0.00 99.11 0.11 0.05 0.59 99.08 0.17 0.00 0.00 0.00 28 S H H 49.29 4.98 16.85 22.96 91.67 51.25 -64.07 -40.46 1.03 0.00 98.97 0.12 0.05 0.67 99.00 0.16 0.00 0.00 0.00 29 N H H 85.70 2.56 19.08 21.19 91.97 50.48 -65.30 -40.55 1.21 0.00 98.79 0.10 0.06 0.86 98.83 0.15 0.00 0.00 0.00 30 L H H 69.03 5.58 17.77 24.50 92.14 50.75 -64.82 -41.93 0.54 0.00 99.46 0.06 0.03 0.33 99.48 0.10 0.00 0.00 0.00 31 V H H 48.48 10.14 16.46 27.75 91.98 50.11 -64.08 -41.86 0.33 0.00 99.67 0.05 0.02 0.18 99.70 0.06 0.00 0.00 0.00 32 E H H 100.15 4.06 19.33 23.85 91.84 50.25 -64.26 -41.08 0.22 0.00 99.78 0.02 0.01 0.13 99.79 0.05 0.00 0.00 0.00 33 R H H 129.36 2.27 20.50 21.87 92.01 49.73 -64.92 -41.46 0.24 0.00 99.76 0.02 0.01 0.15 99.74 0.08 0.00 0.00 0.00 34 C H H 33.22 9.73 16.44 27.81 92.10 49.90 -64.60 -41.86 0.38 0.00 99.62 0.03 0.02 0.25 99.55 0.16 0.00 0.00 0.00 35 F H H 64.10 11.94 15.93 28.58 92.35 50.05 -64.38 -40.92 0.76 0.00 99.24 0.06 0.04 0.55 98.86 0.49 0.00 0.00 0.00 36 T H H 81.18 2.78 19.40 21.95 92.03 50.48 -65.63 -39.38 2.44 0.00 97.56 0.11 0.11 2.13 96.43 1.22 0.00 0.00 0.00 37 D H H 85.17 2.84 19.07 21.56 93.27 48.91 -70.36 -34.18 11.67 0.01 88.32 0.33 0.51 11.00 85.95 2.20 0.01 0.00 0.01 38 C H H 29.43 12.94 13.26 27.07 96.77 46.61 -80.80 -21.29 32.53 0.16 67.31 2.79 3.05 26.45 62.94 4.50 0.09 0.05 0.13 39 V H H 57.03 11.37 12.69 24.69 95.08 65.53 -71.40 -28.15 43.90 1.84 54.25 13.96 9.09 22.19 35.10 17.33 0.32 0.72 1.30 40 N C T 124.38 1.38 16.75 17.47 95.88 60.63 -78.75 -17.92 55.79 0.79 43.42 14.35 10.29 31.62 24.05 18.64 0.07 0.35 0.61 41 D C C 86.82 3.81 13.90 18.75 106.18 46.00 -105.65 62.12 66.32 0.65 33.03 31.08 11.33 25.03 16.25 15.49 0.01 0.27 0.55 42 F C C 96.69 11.83 8.10 19.75 100.90 151.54 -80.09 18.50 82.92 0.98 16.11 44.26 16.82 22.18 9.25 6.28 0.00 0.37 0.83 43 T C C 111.61 1.30 13.18 14.55 99.13 85.79 -91.91 -2.94 88.00 1.03 10.97 42.94 20.90 24.49 5.67 4.82 0.00 0.40 0.78 44 T C C 72.46 4.35 9.87 16.19 120.20 89.27 -97.78 155.21 89.39 1.49 9.12 51.56 26.76 11.12 4.87 3.81 0.00 0.49 1.40 45 S C S 95.24 1.67 11.49 14.44 97.12 -136.50 -79.66 -9.39 93.95 0.30 5.76 13.79 49.78 31.23 1.92 2.91 0.00 0.12 0.24 46 K C S 145.45 1.63 14.71 16.61 120.50 78.64 -103.34 144.01 91.60 1.16 7.24 21.66 42.96 27.86 2.67 3.63 0.00 0.52 0.71 47 L C C 62.03 14.71 7.62 21.54 113.73 -114.06 -79.32 132.58 93.73 2.65 3.63 69.06 22.07 2.34 2.39 1.08 0.00 0.66 2.41 48 T C C 66.56 3.30 14.37 18.67 122.56 -140.12 -86.05 166.57 97.35 0.51 2.14 95.05 1.86 0.47 2.01 0.14 0.00 0.12 0.34 49 N H H 128.55 1.19 14.02 15.22 92.22 -98.35 -59.63 -38.71 3.27 0.00 96.73 0.51 0.58 1.92 96.34 0.66 0.00 0.00 0.00 50 K H H 125.61 2.80 15.67 19.19 91.81 52.15 -65.22 -39.12 1.83 0.00 98.17 0.21 0.17 1.28 97.71 0.63 0.00 0.00 0.00 51 E H H 39.08 14.78 12.58 27.75 92.02 49.63 -65.57 -40.19 0.86 0.00 99.13 0.16 0.08 0.51 98.67 0.58 0.00 0.00 0.00 52 Q H H 88.29 5.64 18.09 24.74 91.69 52.07 -63.20 -41.04 0.36 0.00 99.64 0.07 0.03 0.18 99.60 0.12 0.00 0.00 0.00 53 T H H 73.70 2.12 21.49 22.09 91.82 49.55 -64.13 -41.84 0.35 0.00 99.65 0.05 0.02 0.20 99.66 0.07 0.00 0.00 0.00 54 C H H 26.81 10.90 17.43 29.89 91.61 50.25 -64.11 -42.67 0.27 0.00 99.73 0.04 0.01 0.16 99.73 0.07 0.00 0.00 0.00 55 I H H 41.24 13.48 17.48 31.54 91.68 49.69 -63.81 -42.15 0.15 0.00 99.85 0.01 0.01 0.09 99.85 0.04 0.00 0.00 0.00 56 M H H 102.94 2.87 22.70 24.63 91.65 49.83 -63.99 -41.74 0.16 0.00 99.84 0.01 0.01 0.09 99.86 0.03 0.00 0.00 0.00 57 K H H 105.06 3.66 22.01 25.41 91.90 49.42 -65.02 -41.46 0.30 0.00 99.70 0.02 0.01 0.20 99.74 0.03 0.00 0.00 0.00 58 C H H 21.98 14.06 16.82 31.78 91.81 50.24 -64.09 -42.13 0.32 0.00 99.68 0.02 0.01 0.20 99.72 0.04 0.00 0.00 0.00 59 S H H 43.32 6.65 19.82 27.38 91.40 50.72 -63.49 -41.77 0.21 0.00 99.79 0.02 0.01 0.12 99.82 0.03 0.00 0.00 0.00 60 E H H 107.39 2.16 22.36 23.04 91.71 50.01 -64.60 -41.06 0.16 0.00 99.84 0.01 0.01 0.09 99.86 0.02 0.00 0.00 0.00 61 K H H 74.38 8.50 18.54 28.01 91.85 50.51 -64.52 -41.64 0.12 0.00 99.88 0.01 0.00 0.08 99.89 0.02 0.00 0.00 0.00 62 F H H 72.74 11.69 17.02 29.25 91.61 50.57 -63.30 -41.54 0.14 0.00 99.86 0.01 0.00 0.09 99.87 0.03 0.00 0.00 0.00 63 L H H 92.29 2.77 20.30 22.45 91.75 49.68 -64.05 -41.06 0.20 0.00 99.80 0.02 0.01 0.13 99.81 0.04 0.00 0.00 0.00 64 K H H 111.08 2.64 20.23 22.31 91.92 49.63 -64.70 -41.32 0.33 0.00 99.67 0.02 0.01 0.22 99.69 0.05 0.00 0.00 0.00 65 H H H 54.16 11.17 16.01 28.24 92.15 50.58 -64.84 -41.13 0.44 0.00 99.56 0.04 0.02 0.29 99.57 0.08 0.00 0.00 0.00 66 S H H 50.56 6.28 17.97 25.24 91.54 51.12 -63.95 -40.71 0.46 0.00 99.54 0.05 0.02 0.28 99.55 0.09 0.00 0.00 0.00 67 E H H 113.70 1.87 20.47 20.90 91.97 49.94 -65.09 -40.76 0.59 0.00 99.40 0.06 0.03 0.40 99.42 0.10 0.00 0.00 0.00 68 R H H 106.66 5.38 18.74 24.77 92.02 49.74 -65.51 -41.27 0.58 0.00 99.42 0.07 0.03 0.36 99.43 0.10 0.00 0.00 0.00 69 V H H 49.16 9.62 16.12 26.98 91.75 50.05 -63.94 -41.78 0.42 0.00 99.58 0.06 0.02 0.24 99.60 0.08 0.00 0.00 0.00 70 G H H 34.03 3.61 18.12 22.15 91.43 50.82 -62.97 -41.31 0.51 0.00 99.49 0.07 0.02 0.29 99.54 0.08 0.00 0.00 0.00 71 Q H H 99.59 2.20 19.11 20.47 91.91 50.20 -64.86 -40.64 0.43 0.00 99.57 0.05 0.02 0.25 99.62 0.07 0.00 0.00 0.00 72 R H H 100.67 6.34 16.78 24.19 91.86 50.33 -64.54 -41.65 0.36 0.00 99.64 0.04 0.02 0.20 99.66 0.07 0.00 0.00 0.00 73 F H H 94.40 6.02 16.08 23.21 92.08 49.84 -64.34 -41.14 0.31 0.00 99.69 0.04 0.01 0.17 99.71 0.06 0.00 0.00 0.00 74 Q H H 106.91 1.93 18.03 19.10 91.69 50.78 -64.14 -41.67 0.26 0.00 99.74 0.03 0.01 0.14 99.76 0.05 0.00 0.00 0.00 75 E H H 105.01 2.50 17.50 19.84 92.04 49.81 -65.29 -40.89 0.37 0.00 99.63 0.04 0.02 0.22 99.65 0.08 0.00 0.00 0.00 76 Q H H 78.24 6.27 15.15 22.80 92.04 50.01 -64.91 -41.01 0.55 0.00 99.45 0.06 0.03 0.33 99.47 0.10 0.00 0.00 0.00 77 N H H 85.61 3.37 16.24 19.98 91.98 50.37 -64.28 -40.43 1.20 0.00 98.79 0.19 0.08 0.69 98.86 0.18 0.00 0.00 0.00 78 A H H 59.48 1.97 15.97 17.66 91.87 50.96 -64.40 -40.71 2.15 0.00 97.84 0.35 0.15 1.31 97.75 0.43 0.00 0.00 0.00 79 A H H 56.55 3.39 14.62 18.99 92.39 50.13 -65.64 -39.96 4.07 0.01 95.92 0.71 0.34 2.55 95.60 0.78 0.00 0.00 0.00 80 L H H 91.30 4.01 13.13 18.37 92.75 50.68 -65.88 -38.37 7.83 0.02 92.14 1.44 0.82 5.03 91.43 1.25 0.00 0.01 0.01 81 G H H 48.14 1.90 13.02 15.16 94.28 51.22 -66.94 -34.38 19.00 0.07 80.93 4.20 2.39 12.07 79.51 1.74 0.01 0.02 0.05 82 Q H H 126.98 1.66 11.79 13.93 95.88 53.87 -75.38 -23.34 33.35 0.18 66.47 8.96 5.63 19.43 62.89 2.89 0.02 0.06 0.12 83 G H H 48.70 3.16 9.99 14.63 101.01 55.02 -65.76 -22.78 48.54 0.29 51.18 18.69 7.47 23.55 44.82 5.13 0.01 0.11 0.21 84 L C T 126.87 2.05 8.99 12.43 100.80 59.62 -78.69 -4.11 61.90 0.41 37.69 21.14 9.60 32.34 30.28 6.17 0.01 0.15 0.32 85 G C C 60.75 1.38 10.08 12.28 102.60 31.98 22.75 3.56 82.61 0.19 17.20 49.54 2.52 31.53 13.39 2.80 0.00 0.08 0.15 86 R C C 168.18 2.29 10.51 14.32 105.63 101.81 -82.60 70.80 99.95 0.01 0.03 99.82 0.09 0.07 0.01 0.00 0.00 0.01 0.00