#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxs s ASP 2 N 0.00 3.74 -0.26 7.83 2.15 -1.26 -5.09 116.67 123.78 3kxs s ASP 2 Ca 0.00 -2.63 -0.09 0.00 0.43 0.00 0.00 52.55 50.26 3kxs s ASP 2 Cb 0.00 -1.10 -0.04 0.00 -0.30 0.00 0.00 42.92 41.48 3kxs s ASP 2 CO 0.00 -0.27 0.13 -0.63 -0.17 0.00 0.00 175.17 174.23 3kxs s ILE 3 N 0.33 4.84 -0.36 4.11 1.01 -1.26 -5.07 121.20 124.80 3kxs s ILE 3 Ca 0.17 0.01 -0.20 0.00 0.00 0.00 0.00 60.65 60.63 3kxs s ILE 3 Cb -0.25 -3.28 0.00 0.00 0.01 0.00 0.00 42.46 38.95 3kxs s ILE 3 CO -0.00 0.31 0.61 -0.62 0.00 0.00 0.00 174.94 175.24 3kxs s ASP 4 N 1.58 6.39 0.27 3.58 -1.08 -1.26 -4.98 116.67 121.18 3kxs s ASP 4 Ca 0.06 0.06 0.23 0.00 -0.52 0.00 0.00 52.55 52.39 3kxs s ASP 4 Cb -0.15 -2.31 1.02 0.00 -1.46 0.00 0.00 42.92 40.02 3kxs s ASP 4 CO 0.07 -0.59 1.69 -0.81 0.52 0.00 0.00 175.17 176.05 3kxs n PRO 5 N 6.00 0.17 0.11 4.34 -0.04 -1.26 -1.96 135.00 142.37 3kxs n PRO 5 Ca -0.02 0.49 0.09 0.00 -0.04 0.00 0.00 63.50 64.02 3kxs n PRO 5 Cb 0.49 -1.89 0.01 0.00 -0.04 0.00 0.00 33.50 32.07 3kxs n PRO 5 CO 0.00 0.00 0.00 1.88 -0.04 0.00 0.00 175.50 177.34 3kxs h TYR 6 N 0.00 0.00 -0.93 0.54 -1.99 -1.91 -3.42 116.97 109.27 3kxs h TYR 6 Ca 0.00 0.00 0.07 0.00 2.00 0.00 0.00 58.73 60.80 3kxs h TYR 6 Cb 0.25 0.00 -0.07 0.00 2.00 0.00 0.00 36.73 38.92 3kxs h TYR 6 CO 0.00 0.11 0.58 -0.22 -0.00 0.00 0.00 178.16 178.64 3kxs h LYS 7 N 0.00 1.02 0.00 4.88 3.64 -1.27 0.19 116.57 125.03 3kxs h LYS 7 Ca -0.03 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.29 3kxs h LYS 7 Cb 1.11 -0.23 0.00 0.00 -0.41 0.00 0.00 32.23 32.70 3kxs h LYS 7 CO 0.01 0.67 0.00 -0.85 -2.27 0.00 0.00 179.45 177.01 3kxs n GLU 8 N -4.58 0.05 -0.18 1.90 0.28 -1.26 -2.08 120.64 114.78 3kxs n GLU 8 Ca 0.14 0.38 0.08 0.00 -0.16 0.00 0.00 57.16 57.60 3kxs n GLU 8 Cb 0.19 -1.62 0.18 0.00 1.43 0.00 0.00 31.44 31.62 3kxs n GLU 8 CO 0.00 0.00 0.00 1.19 -0.16 0.00 0.00 177.13 178.16 3kxs n PHE 9 N -1.73 0.47 -0.97 -1.84 3.72 0.57 -4.96 117.46 112.72 3kxs n PHE 9 Ca 0.02 -0.35 0.00 0.00 -0.05 0.00 0.00 57.45 57.07 3kxs n PHE 9 Cb 0.13 -0.01 0.00 0.00 -0.94 0.00 0.00 39.48 38.66 3kxs n PHE 9 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3kxs n GLY 10 N 0.96 0.43 3.63 1.37 0.00 -0.88 -5.04 105.19 105.66 3kxs n GLY 10 Ca 0.15 -0.73 -0.29 0.00 0.00 0.00 0.00 46.02 45.14 3kxs n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kxs s ALA 11 N -2.00 3.52 0.17 4.61 0.00 -0.69 -5.01 121.76 122.35 3kxs s ALA 11 Ca 0.00 -0.71 0.00 0.00 0.00 0.00 0.00 51.96 51.25 3kxs s ALA 11 Cb 0.00 0.48 -0.04 0.00 0.00 0.00 0.00 23.12 23.55 3kxs s ALA 11 CO 0.00 -0.22 0.06 0.95 0.00 0.00 0.00 175.76 176.55 3kxs s THR 12 N -3.07 0.30 0.23 0.00 -4.23 -1.26 -2.93 115.64 104.69 3kxs s THR 12 Ca 0.14 -1.95 -0.06 0.00 -1.18 0.00 0.00 61.69 58.64 3kxs s THR 12 Cb 0.01 -2.19 0.19 0.00 1.34 0.00 0.00 72.50 71.85 3kxs s THR 12 CO 0.09 -0.36 1.77 0.58 -0.54 0.00 0.00 174.62 176.16 3kxs h VAL 13 N 2.73 0.79 -0.58 2.29 2.07 -1.95 -2.58 116.25 119.02 3kxs h VAL 13 Ca -0.36 -0.20 -0.04 0.00 0.82 0.00 0.00 66.70 66.93 3kxs h VAL 13 Cb 1.21 0.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.13 3kxs h VAL 13 CO 0.59 0.10 0.22 -0.33 0.02 0.00 0.00 177.57 178.18 3kxs h GLU 14 N 0.57 0.88 -0.66 1.57 3.07 -1.97 -0.08 114.58 117.97 3kxs h GLU 14 Ca 0.38 -0.17 0.15 0.00 -0.50 0.00 0.00 59.36 59.22 3kxs h GLU 14 Cb 0.46 -0.14 -0.04 0.00 -0.84 0.00 0.00 28.75 28.19 3kxs h GLU 14 CO -0.31 0.77 0.46 1.25 -1.40 0.00 0.00 179.01 179.78 3kxs h LEU 15 N 0.81 0.23 0.00 1.33 5.85 -1.86 0.54 115.31 122.22 3kxs h LEU 15 Ca 0.19 0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.82 3kxs h LEU 15 Cb 0.23 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.21 3kxs h LEU 15 CO -0.01 0.12 -0.59 -0.07 -0.34 0.00 0.00 178.44 177.55 3kxs h LEU 16 N 0.25 0.00 -0.91 2.25 -0.00 -1.22 -3.36 115.31 112.32 3kxs h LEU 16 Ca 0.32 -0.77 0.00 0.00 -0.00 0.00 0.00 57.88 57.44 3kxs h LEU 16 Cb 0.91 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.57 3kxs h LEU 16 CO -0.07 1.23 0.00 0.77 -0.00 0.00 0.00 178.44 180.37 3kxs h SER 17 N -1.00 0.00 -0.57 -0.43 4.64 -0.86 -1.00 113.55 114.33 3kxs h SER 17 Ca -0.16 0.00 0.08 0.00 -0.47 0.00 0.00 61.79 61.23 3kxs h SER 17 Cb 1.14 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.20 3kxs h SER 17 CO -0.10 0.00 0.38 0.15 -0.87 0.00 0.00 176.83 176.39 3kxs h PHE 18 N 0.00 0.48 -4.19 4.77 3.04 -1.03 -3.44 116.94 116.57 3kxs h PHE 18 Ca 0.00 0.01 -0.49 0.00 3.98 0.00 0.00 57.97 61.48 3kxs h PHE 18 Cb 0.53 -0.16 0.13 0.00 2.56 0.00 0.00 35.95 39.01 3kxs h PHE 18 CO 0.00 0.25 0.30 -0.51 -2.02 0.00 0.00 178.31 176.32 3kxs s LEU 19 N -9.41 2.45 0.74 0.59 1.43 -0.38 -4.98 118.68 109.12 3kxs s LEU 19 Ca -0.08 1.40 -0.12 0.00 -1.03 0.00 0.00 54.13 54.30 3kxs s LEU 19 Cb 0.19 -3.93 0.04 0.00 0.03 0.00 0.00 46.19 42.53 3kxs s LEU 19 CO 0.75 -2.28 1.10 -2.16 0.23 0.00 0.00 176.35 173.99 3kxs s PRO 20 N -5.05 2.37 0.02 1.29 0.04 -1.26 -4.93 135.00 127.48 3kxs s PRO 20 Ca 0.62 1.26 -0.22 0.00 0.04 0.00 0.00 61.00 62.70 3kxs s PRO 20 Cb -0.16 -1.91 -0.16 0.00 0.04 0.00 0.00 34.50 32.31 3kxs s PRO 20 CO 0.55 -1.57 1.30 0.77 0.04 0.00 0.00 177.00 178.09 3kxs h SER 21 N -0.80 0.30 0.00 6.66 0.02 -1.94 -2.81 113.55 114.99 3kxs h SER 21 Ca -0.45 -0.51 0.00 0.00 -0.84 0.00 0.00 61.79 59.99 3kxs h SER 21 Cb 1.24 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 63.69 3kxs h SER 21 CO 0.52 0.76 0.39 0.47 -1.14 0.00 0.00 176.83 177.82 3kxs n ASP 22 N -4.60 0.22 -0.11 3.07 8.00 -1.26 -1.15 116.55 120.73 3kxs n ASP 22 Ca -0.07 0.45 -0.12 0.00 0.71 0.00 0.00 54.79 55.75 3kxs n ASP 22 Cb 0.36 -0.36 -0.03 0.00 -0.02 0.00 0.00 41.12 41.07 3kxs n ASP 22 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 3kxs h PHE 23 N 0.00 0.85 -3.07 1.24 3.57 -1.86 -3.43 116.94 114.24 3kxs h PHE 23 Ca 0.00 -0.23 -0.55 0.00 3.53 0.00 0.00 57.97 60.72 3kxs h PHE 23 Cb 0.78 -0.19 -0.03 0.00 2.79 0.00 0.00 35.95 39.30 3kxs h PHE 23 CO 0.00 0.96 0.73 -0.06 -2.23 0.00 0.00 178.31 177.71 3kxs s PHE 24 N -4.51 3.16 1.03 0.41 0.40 -0.30 -5.02 117.98 113.14 3kxs s PHE 24 Ca -0.12 1.21 -0.11 0.00 -0.60 0.00 0.00 56.93 57.30 3kxs s PHE 24 Cb 0.09 -3.42 0.21 0.00 0.51 0.00 0.00 43.02 40.41 3kxs s PHE 24 CO 0.83 -1.29 1.09 -2.14 0.70 0.00 0.00 175.22 174.40 3kxs s PRO 25 N 2.43 0.14 1.01 0.24 0.02 -1.26 -4.98 135.00 132.59 3kxs s PRO 25 Ca 0.55 1.22 -0.12 0.00 0.02 0.00 0.00 61.00 62.68 3kxs s PRO 25 Cb -0.24 -1.65 0.20 0.00 0.02 0.00 0.00 34.50 32.83 3kxs s PRO 25 CO 0.20 -3.13 1.08 -1.54 -0.33 0.00 0.00 177.00 173.28 3kxs s SER 26 N -2.61 2.30 0.26 2.53 1.04 -1.26 -4.80 113.70 111.15 3kxs s SER 26 Ca 0.67 1.64 -0.04 0.00 0.48 0.00 0.00 55.95 58.70 3kxs s SER 26 Cb -0.24 -2.29 0.33 0.00 0.10 0.00 0.00 66.02 63.92 3kxs s SER 26 CO 0.61 -3.40 1.91 0.58 0.98 0.00 0.00 173.24 173.92 3kxs h VAL 27 N -2.07 1.18 -0.70 5.02 2.07 -1.93 -2.37 116.25 117.45 3kxs h VAL 27 Ca -0.53 -0.44 -0.07 0.00 0.82 0.00 0.00 66.70 66.48 3kxs h VAL 27 Cb 1.30 -0.21 -0.03 0.00 -1.52 0.00 0.00 31.29 30.83 3kxs h VAL 27 CO 0.50 0.23 0.14 -0.09 0.02 0.00 0.00 177.57 178.38 3kxs h ARG 28 N 1.28 1.13 -0.50 1.57 9.65 -1.99 -0.60 114.38 124.91 3kxs h ARG 28 Ca 0.40 -0.29 -0.08 0.00 -1.10 0.00 0.00 59.98 58.92 3kxs h ARG 28 Cb -0.00 -0.14 -0.02 0.00 -1.39 0.00 0.00 29.97 28.42 3kxs h ARG 28 CO -0.12 1.01 0.02 -0.44 2.80 0.00 0.00 179.97 183.24 3kxs h ASP 29 N 1.06 0.85 -0.23 -3.80 3.32 -1.86 -1.82 116.42 113.94 3kxs h ASP 29 Ca 0.22 -0.30 -0.03 0.00 0.02 0.00 0.00 57.03 56.94 3kxs h ASP 29 Cb 0.41 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 3kxs h ASP 29 CO 0.01 0.94 0.02 -0.07 -1.72 0.00 0.00 179.24 178.42 3kxs h LEU 30 N 0.74 0.37 -0.22 1.55 3.38 -0.94 -0.60 115.31 119.59 3kxs h LEU 30 Ca 0.14 -0.28 0.03 0.00 0.09 0.00 0.00 57.88 57.87 3kxs h LEU 30 Cb 0.49 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 3kxs h LEU 30 CO 0.02 0.56 0.02 -0.07 0.09 0.00 0.00 178.44 179.06 3kxs h LEU 31 N 0.17 -0.05 -0.97 1.67 3.38 -1.12 0.18 115.31 118.57 3kxs h LEU 31 Ca 0.07 0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.10 3kxs h LEU 31 Cb 0.36 0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.13 3kxs h LEU 31 CO 0.01 0.00 0.64 0.44 0.09 0.00 0.00 178.44 179.62 3kxs h ASP 32 N 0.09 1.09 -0.64 -0.43 3.32 -1.20 -1.26 116.42 117.40 3kxs h ASP 32 Ca 0.10 -0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.14 3kxs h ASP 32 Cb 0.12 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.38 3kxs h ASP 32 CO -0.16 0.78 0.42 0.74 -1.72 0.00 0.00 179.24 179.29 3kxs h THR 33 N 1.28 1.17 -0.49 0.35 2.02 -0.59 -0.19 112.91 116.46 3kxs h THR 33 Ca 0.37 -0.32 -0.04 0.00 0.77 0.00 0.00 66.41 67.19 3kxs h THR 33 Cb -0.09 0.24 -0.02 0.00 -1.74 0.00 0.00 68.15 66.53 3kxs h THR 33 CO -0.09 0.16 0.14 0.00 0.37 0.00 0.00 175.52 176.10 3kxs h ALA 34 N 1.23 0.64 0.81 6.16 0.00 -0.09 -0.17 119.26 127.84 3kxs h ALA 34 Ca 0.23 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 3kxs h ALA 34 Cb -0.09 -0.19 0.01 0.00 0.00 0.00 0.00 17.79 17.52 3kxs h ALA 34 CO -0.05 0.32 -0.39 0.00 0.00 0.00 0.00 179.25 179.13 3kxs h ALA 35 N 1.00 -1.16 -0.93 0.00 0.00 -1.07 0.24 119.26 117.35 3kxs h ALA 35 Ca 0.16 -0.24 0.23 0.00 0.00 0.00 0.00 54.91 55.05 3kxs h ALA 35 Cb 0.30 0.42 -0.17 0.00 0.00 0.00 0.00 17.79 18.34 3kxs h ALA 35 CO -0.00 -1.08 -0.05 0.00 0.00 0.00 0.00 179.25 178.12 3kxs h ALA 36 N -1.37 0.94 0.00 0.00 0.00 -0.98 -0.89 119.26 116.96 3kxs h ALA 36 Ca -0.11 0.33 -0.28 0.00 0.00 0.00 0.00 54.91 54.84 3kxs h ALA 36 Cb 0.83 0.59 -0.05 0.00 0.00 0.00 0.00 17.79 19.16 3kxs h ALA 36 CO 0.18 -0.49 -1.82 1.28 0.00 0.00 0.00 179.25 178.41 3kxs n LEU 37 N -5.49 0.65 0.00 0.00 4.77 -0.08 -4.69 117.00 112.17 3kxs n LEU 37 Ca 0.19 0.31 0.00 0.00 -0.03 0.00 0.00 56.01 56.47 3kxs n LEU 37 Cb 0.62 0.23 0.00 0.00 -2.33 0.00 0.00 43.42 41.93 3kxs n LEU 37 CO -0.05 0.36 0.24 -1.22 -1.33 0.00 0.00 177.39 175.40 3kxs n TYR 38 N -2.93 0.00 -0.25 -1.77 4.01 0.82 -4.86 117.16 112.18 3kxs n TYR 38 Ca -0.19 -0.12 0.00 0.00 -0.16 0.00 0.00 57.90 57.43 3kxs n TYR 38 Cb 1.03 -0.01 0.07 0.00 -0.31 0.00 0.00 39.34 40.12 3kxs n TYR 38 CO 0.00 0.00 0.00 -0.09 -0.46 0.00 0.00 176.86 176.31 3kxs h ARG 39 N 0.00 -0.02 0.67 -0.72 2.43 -0.95 0.32 114.38 116.11 3kxs h ARG 39 Ca 0.00 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.14 3kxs h ARG 39 Cb 0.50 0.01 0.01 0.00 -0.42 0.00 0.00 29.97 30.06 3kxs h ARG 39 CO 0.00 -0.01 -0.32 -0.44 -1.51 0.00 0.00 179.97 177.68 3kxs h ASP 40 N -0.02 -0.77 -0.68 -3.80 3.32 -1.89 0.98 116.42 113.56 3kxs h ASP 40 Ca 0.34 -0.00 0.14 0.00 0.02 0.00 0.00 57.03 57.52 3kxs h ASP 40 Cb 0.54 0.20 -0.10 0.00 0.22 0.00 0.00 39.33 40.19 3kxs h ASP 40 CO -0.75 -0.48 0.18 0.00 -1.72 0.00 0.00 179.24 176.47 3kxs h ALA 41 N -0.75 0.86 -0.50 3.45 0.00 -1.78 -2.27 119.26 118.28 3kxs h ALA 41 Ca -0.09 0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 3kxs h ALA 41 Cb 0.72 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 3kxs h ALA 41 CO 0.15 -0.30 0.21 -0.07 0.00 0.00 0.00 179.25 179.25 3kxs h LEU 42 N 0.30 0.68 0.00 0.00 3.38 -0.04 -2.61 115.31 117.02 3kxs h LEU 42 Ca 0.37 -0.16 0.00 0.00 0.09 0.00 0.00 57.88 58.18 3kxs h LEU 42 Cb 0.58 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.16 3kxs h LEU 42 CO -0.44 0.65 0.00 -0.62 0.09 0.00 0.00 178.44 178.11 3kxs n GLU 43 N -4.57 0.42 -2.15 1.13 1.02 0.31 -4.93 120.64 111.88 3kxs n GLU 43 Ca 0.02 0.04 -0.26 0.00 -0.02 0.00 0.00 57.16 56.94 3kxs n GLU 43 Cb 0.14 -1.50 0.07 0.00 -0.02 0.00 0.00 31.44 30.13 3kxs n GLU 43 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 3kxs s SER 44 N -2.49 4.77 0.00 1.62 1.04 -0.87 -5.00 113.70 112.77 3kxs s SER 44 Ca 0.26 0.51 0.25 0.00 0.48 0.00 0.00 55.95 57.45 3kxs s SER 44 Cb 0.17 -1.14 0.96 0.00 0.10 0.00 0.00 66.02 66.11 3kxs s SER 44 CO 0.37 -1.65 1.68 -0.81 0.98 0.00 0.00 173.24 173.81 3kxs n PRO 45 N -2.99 1.66 -3.57 4.02 -0.04 -1.26 -4.85 135.00 127.96 3kxs n PRO 45 Ca 0.08 -0.97 -0.35 0.00 -0.04 0.00 0.00 63.50 62.22 3kxs n PRO 45 Cb 0.61 -1.44 -0.06 0.00 -0.04 0.00 0.00 33.50 32.57 3kxs n PRO 45 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3kxs s GLU 46 N -1.91 3.77 0.25 0.54 2.02 -1.26 -4.96 118.70 117.15 3kxs s GLU 46 Ca 0.36 0.20 -0.03 0.00 0.02 0.00 0.00 54.97 55.51 3kxs s GLU 46 Cb 0.19 -3.03 0.46 0.00 0.10 0.00 0.00 34.13 31.86 3kxs s GLU 46 CO 0.30 0.58 1.77 0.45 0.02 0.00 0.00 175.26 178.39 3kxs h HIS 47 N 3.87 0.74 0.00 1.61 3.86 -1.95 -3.45 115.15 119.83 3kxs h HIS 47 Ca -0.50 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 58.75 3kxs h HIS 47 Cb 1.20 -0.21 0.00 0.00 1.06 0.00 0.00 27.41 29.46 3kxs h HIS 47 CO 0.67 0.21 0.00 0.00 0.86 0.00 0.00 177.93 179.68 3kxs s SER 49 N 0.00 -0.14 0.34 0.00 1.04 -1.26 -4.98 113.70 108.69 3kxs s SER 49 Ca 0.00 -0.20 0.03 0.00 0.48 0.00 0.00 55.95 56.26 3kxs s SER 49 Cb 0.00 0.30 0.62 0.00 0.10 0.00 0.00 66.02 67.04 3kxs s SER 49 CO 0.00 -0.54 1.96 -0.65 0.98 0.00 0.00 173.24 175.00 3kxs h PRO 50 N 2.00 0.87 -0.73 4.02 0.11 -1.99 -1.10 132.00 135.18 3kxs h PRO 50 Ca -0.25 -0.05 0.02 0.00 0.11 0.00 0.00 66.00 65.84 3kxs h PRO 50 Cb 1.21 -0.20 -0.04 0.00 0.11 0.00 0.00 31.00 32.08 3kxs h PRO 50 CO 0.27 0.58 0.46 0.45 -0.21 0.00 0.00 178.00 179.55 3kxs h HIS 51 N 0.90 0.87 -0.58 0.65 3.86 -1.96 0.07 115.15 118.96 3kxs h HIS 51 Ca 0.31 0.02 -0.04 0.00 -1.16 0.00 0.00 60.37 59.51 3kxs h HIS 51 Cb 0.10 -0.29 -0.03 0.00 1.06 0.00 0.00 27.41 28.25 3kxs h HIS 51 CO -0.00 0.51 0.22 0.45 0.86 0.00 0.00 177.93 179.97 3kxs h HIS 52 N 0.92 0.89 -0.15 2.45 3.86 -1.58 0.36 115.15 121.90 3kxs h HIS 52 Ca 0.28 -0.07 -0.01 0.00 -1.16 0.00 0.00 60.37 59.41 3kxs h HIS 52 Cb -0.02 -0.26 -0.01 0.00 1.06 0.00 0.00 27.41 28.18 3kxs h HIS 52 CO -0.03 0.72 0.05 1.15 0.86 0.00 0.00 177.93 180.67 3kxs h THR 53 N 0.80 1.19 -0.23 2.45 2.02 -0.95 -0.74 112.91 117.43 3kxs h THR 53 Ca 0.19 -0.58 -0.00 0.00 0.77 0.00 0.00 66.41 66.79 3kxs h THR 53 Cb 0.22 1.28 -0.01 0.00 -1.74 0.00 0.00 68.15 67.90 3kxs h THR 53 CO -0.01 0.18 0.13 0.00 0.37 0.00 0.00 175.52 176.18 3kxs h ALA 54 N 0.86 0.30 -0.95 6.16 0.00 -0.87 -2.60 119.26 122.16 3kxs h ALA 54 Ca 0.05 -0.06 0.06 0.00 0.00 0.00 0.00 54.91 54.97 3kxs h ALA 54 Cb 0.23 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.87 3kxs h ALA 54 CO -0.00 -0.18 0.62 1.25 0.00 0.00 0.00 179.25 180.94 3kxs h LEU 55 N 0.27 0.97 -0.47 0.00 5.85 -0.18 -1.87 115.31 119.88 3kxs h LEU 55 Ca 0.08 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.79 3kxs h LEU 55 Cb 0.05 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 40.86 3kxs h LEU 55 CO -0.01 0.62 0.22 0.03 -0.34 0.00 0.00 178.44 178.96 3kxs h ARG 56 N 1.10 0.68 -0.48 1.25 3.08 -0.94 -1.08 114.38 117.99 3kxs h ARG 56 Ca 0.41 -0.10 -0.02 0.00 0.07 0.00 0.00 59.98 60.34 3kxs h ARG 56 Cb 0.18 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.09 3kxs h ARG 56 CO -0.16 0.58 0.23 1.96 -1.07 0.00 0.00 179.97 181.52 3kxs h GLN 57 N 0.62 0.68 0.02 0.04 1.08 -1.05 -0.46 115.11 116.04 3kxs h GLN 57 Ca 0.16 -0.10 -0.00 0.00 -1.45 0.00 0.00 58.65 57.26 3kxs h GLN 57 Cb 0.13 -0.12 0.00 0.00 -0.05 0.00 0.00 27.48 27.43 3kxs h GLN 57 CO -0.02 0.57 -0.01 0.00 -0.95 0.00 0.00 178.83 178.42 3kxs h ALA 58 N 1.08 -0.03 -0.73 3.87 0.00 -1.24 0.23 119.26 122.43 3kxs h ALA 58 Ca 0.16 -0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.06 3kxs h ALA 58 Cb 0.11 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.87 3kxs h ALA 58 CO -0.02 -0.50 0.47 0.82 0.00 0.00 0.00 179.25 180.02 3kxs h ILE 59 N -0.07 1.15 0.00 0.00 2.04 -1.10 -1.85 117.51 117.69 3kxs h ILE 59 Ca -0.00 -0.33 -0.10 0.00 1.00 0.00 0.00 64.86 65.44 3kxs h ILE 59 Cb 0.06 0.12 -0.01 0.00 -0.74 0.00 0.00 36.82 36.25 3kxs h ILE 59 CO 0.01 0.17 -0.46 -0.07 0.00 0.00 0.00 178.15 177.80 3kxs h LEU 60 N 0.95 0.00 -0.12 1.44 3.38 -0.33 -2.40 115.31 118.22 3kxs h LEU 60 Ca 0.28 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.21 3kxs h LEU 60 Cb -0.06 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.69 3kxs h LEU 60 CO -0.08 0.46 -0.07 0.00 0.09 0.00 0.00 178.44 178.84 3kxs h TRP 62 N -0.09 0.43 -0.96 0.00 2.91 -1.29 -0.74 115.95 116.21 3kxs h TRP 62 Ca 0.03 0.01 0.09 0.00 1.13 0.00 0.00 58.89 60.15 3kxs h TRP 62 Cb 0.54 -0.14 -0.07 0.00 -0.51 0.00 0.00 29.16 28.98 3kxs h TRP 62 CO 0.07 0.25 0.61 0.78 -1.03 0.00 0.00 178.44 179.12 3kxs h GLY 63 N 0.47 1.46 1.03 2.65 0.00 -1.38 0.75 103.07 108.05 3kxs h GLY 63 Ca 0.17 -0.42 -0.05 0.00 0.00 0.00 0.00 47.33 47.02 3kxs h GLY 63 CO -0.09 0.24 0.21 -0.55 0.00 0.00 0.00 176.54 176.35 3kxs h ASP 64 N 1.01 0.96 -0.19 0.19 3.32 0.18 0.15 116.42 122.05 3kxs h ASP 64 Ca 0.44 -0.21 -0.04 0.00 0.02 0.00 0.00 57.03 57.24 3kxs h ASP 64 Cb 0.35 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 39.64 3kxs h ASP 64 CO -0.20 0.92 -0.05 -0.07 -1.72 0.00 0.00 179.24 178.11 3kxs h LEU 65 N 0.96 0.38 -0.76 1.55 3.38 -0.61 -1.27 115.31 118.93 3kxs h LEU 65 Ca 0.21 -0.38 0.00 0.00 0.09 0.00 0.00 57.88 57.81 3kxs h LEU 65 Cb 0.30 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 40.91 3kxs h LEU 65 CO -0.01 0.67 0.48 0.24 0.09 0.00 0.00 178.44 179.91 3kxs h MET 66 N 0.08 1.02 -0.33 1.13 2.86 -0.64 0.12 114.93 119.18 3kxs h MET 66 Ca 0.05 -0.08 -0.02 0.00 -2.06 0.00 0.00 59.70 57.58 3kxs h MET 66 Cb 0.51 -0.22 -0.01 0.00 0.06 0.00 0.00 31.60 31.93 3kxs h MET 66 CO 0.02 0.71 0.12 1.15 1.06 0.00 0.00 176.91 179.96 3kxs h THR 67 N 1.04 1.20 -0.37 2.22 2.02 -0.57 0.42 112.91 118.86 3kxs h THR 67 Ca 0.28 -0.62 0.00 0.00 0.77 0.00 0.00 66.41 66.84 3kxs h THR 67 Cb -0.07 0.98 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 3kxs h THR 67 CO -0.05 0.21 0.24 0.25 0.37 0.00 0.00 175.52 176.53 3kxs h LEU 68 N 0.38 0.44 -0.62 2.58 5.85 -1.03 -1.54 115.31 121.38 3kxs h LEU 68 Ca 0.11 -0.03 -0.11 0.00 0.84 0.00 0.00 57.88 58.68 3kxs h LEU 68 Cb 0.22 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.12 3kxs h LEU 68 CO -0.01 0.34 -0.13 0.00 -0.34 0.00 0.00 178.44 178.31 3kxs h ALA 69 N 1.12 0.82 -0.33 1.25 0.00 -0.71 -1.99 119.26 119.42 3kxs h ALA 69 Ca 0.14 -0.35 -0.11 0.00 0.00 0.00 0.00 54.91 54.58 3kxs h ALA 69 Cb -0.03 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3kxs h ALA 69 CO -0.03 0.66 -0.24 1.15 0.00 0.00 0.00 179.25 180.79 3kxs h THR 70 N 0.85 1.29 -0.82 0.00 2.02 -0.13 -1.84 112.91 114.28 3kxs h THR 70 Ca 0.13 -1.39 -0.03 0.00 0.77 0.00 0.00 66.41 65.89 3kxs h THR 70 Cb 0.68 1.47 -0.04 0.00 -1.74 0.00 0.00 68.15 68.51 3kxs h THR 70 CO 0.05 0.45 0.38 -0.25 0.37 0.00 0.00 175.52 176.52 3kxs h TRP 71 N 0.51 1.19 -0.07 3.16 7.01 -1.10 0.30 115.95 126.94 3kxs h TRP 71 Ca 0.06 -0.07 -0.00 0.00 2.11 0.00 0.00 58.89 60.99 3kxs h TRP 71 Cb 0.80 -0.37 -0.00 0.00 -2.10 0.00 0.00 29.16 27.49 3kxs h TRP 71 CO 0.07 0.87 0.03 0.28 -2.79 0.00 0.00 178.44 176.90 3kxs h VAL 72 N 1.17 1.12 0.12 2.65 2.07 -1.32 -1.89 116.25 120.17 3kxs h VAL 72 Ca 0.28 -0.36 0.02 0.00 0.82 0.00 0.00 66.70 67.46 3kxs h VAL 72 Cb 0.14 1.23 -0.05 0.00 -1.52 0.00 0.00 31.29 31.09 3kxs h VAL 72 CO -0.03 0.10 -0.44 1.23 0.02 0.00 0.00 177.57 178.45 3kxs h GLY 73 N -0.02 -0.91 0.90 2.17 0.00 -0.80 0.42 103.07 104.83 3kxs h GLY 73 Ca 0.03 0.53 -0.00 0.00 0.00 0.00 0.00 47.33 47.88 3kxs h GLY 73 CO -0.00 -0.27 0.04 -0.84 0.00 0.00 0.00 176.54 175.47 3kxs h THR 74 N -0.68 1.11 0.00 4.70 2.02 -0.98 -2.59 112.91 116.51 3kxs h THR 74 Ca 0.02 -0.33 0.00 0.00 0.77 0.00 0.00 66.41 66.87 3kxs h THR 74 Cb 0.70 1.17 0.00 0.00 -1.74 0.00 0.00 68.15 68.28 3kxs h THR 74 CO -0.25 0.10 -0.70 0.78 0.37 0.00 0.00 175.52 175.82 3kxs h ASN 75 N 0.02 0.00 0.00 4.18 -0.26 -1.28 -3.39 115.58 114.84 3kxs h ASN 75 Ca 0.03 -0.07 0.00 0.00 -0.56 0.00 0.00 56.30 55.70 3kxs h ASN 75 Cb 0.12 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.38 3kxs h ASN 75 CO -0.00 0.04 0.00 0.18 -1.06 0.00 0.00 177.43 176.58 3kxs n LEU 76 N -2.54 1.25 -4.46 1.61 4.32 0.15 -5.04 117.00 112.29 3kxs n LEU 76 Ca 0.02 -1.25 -0.23 0.00 -0.02 0.00 0.00 56.01 54.52 3kxs n LEU 76 Cb 0.51 0.00 -0.10 0.00 -1.62 0.00 0.00 43.42 42.21 3kxs n LEU 76 CO 0.38 0.31 -0.45 -1.61 -1.22 0.00 0.00 177.39 174.80 3kxs s GLU 77 N -0.57 1.63 0.67 3.23 0.41 -0.97 -4.98 118.70 118.12 3kxs s GLU 77 Ca 0.00 -1.77 -0.16 0.00 -0.41 0.00 0.00 54.97 52.64 3kxs s GLU 77 Cb 0.00 -1.61 0.01 0.00 -1.78 0.00 0.00 34.13 30.75 3kxs s GLU 77 CO 0.00 0.26 1.18 0.16 -0.49 0.00 0.00 175.26 176.36 3kxs s ASP 78 N -3.49 4.72 0.31 -0.19 -4.77 -1.26 -4.81 116.67 107.18 3kxs s ASP 78 Ca 0.29 2.26 0.07 0.00 -3.30 0.00 0.00 52.55 51.86 3kxs s ASP 78 Cb -0.03 -2.58 0.86 0.00 -1.09 0.00 0.00 42.92 40.08 3kxs s ASP 78 CO 0.14 -1.91 1.64 -0.65 0.70 0.00 0.00 175.17 175.09 3kxs h PRO 79 N 0.10 0.21 0.00 2.11 0.11 -1.89 -0.29 132.00 132.35 3kxs h PRO 79 Ca -0.48 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 3kxs h PRO 79 Cb 1.28 -0.05 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 3kxs h PRO 79 CO 0.52 0.14 -0.08 0.00 -0.21 0.00 0.00 178.00 178.37 3kxs h ALA 80 N 1.83 1.47 -0.56 -0.75 0.00 -1.98 -2.33 119.26 116.94 3kxs h ALA 80 Ca 0.62 -0.07 -0.21 0.00 0.00 0.00 0.00 54.91 55.25 3kxs h ALA 80 Cb 1.34 -0.01 -0.12 0.00 0.00 0.00 0.00 17.79 19.00 3kxs h ALA 80 CO -0.67 0.10 0.17 0.43 0.00 0.00 0.00 179.25 179.28 3kxs n SER 81 N -3.86 3.77 -0.23 0.00 7.64 -0.13 -4.68 113.62 116.14 3kxs n SER 81 Ca -0.02 -3.40 0.05 0.00 1.01 0.00 0.00 58.87 56.50 3kxs n SER 81 Cb 0.18 -0.69 0.30 0.00 -1.01 0.00 0.00 64.21 62.99 3kxs n SER 81 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 3kxs h ARG 82 N 1.74 0.86 -0.25 1.43 2.43 -1.31 -1.65 114.38 117.63 3kxs h ARG 82 Ca 0.25 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.37 3kxs h ARG 82 Cb 2.03 -0.19 0.00 0.00 -0.42 0.00 0.00 29.97 31.39 3kxs h ARG 82 CO 0.58 0.57 0.00 -0.25 -1.51 0.00 0.00 179.97 179.36 3kxs n ASP 83 N -4.47 1.40 -0.09 -3.80 9.92 -1.26 -3.89 116.55 114.36 3kxs n ASP 83 Ca 0.11 -1.97 -0.06 0.00 -0.53 0.00 0.00 54.79 52.34 3kxs n ASP 83 Cb 0.18 -0.17 -0.00 0.00 -0.64 0.00 0.00 41.12 40.49 3kxs n ASP 83 CO 0.00 0.00 0.00 0.25 0.13 0.00 0.00 177.20 177.58 3kxs h LEU 84 N 1.56 -0.30 -0.54 0.64 5.85 -1.65 -1.48 115.31 119.39 3kxs h LEU 84 Ca 0.00 0.10 -0.16 0.00 0.84 0.00 0.00 57.88 58.66 3kxs h LEU 84 Cb 0.36 0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 3kxs h LEU 84 CO 0.00 -0.10 -0.71 0.58 -0.34 0.00 0.00 178.44 177.87 3kxs h VAL 85 N 0.00 1.45 -0.60 1.05 2.07 -1.80 -2.34 116.25 116.08 3kxs h VAL 85 Ca 0.15 -2.28 -0.01 0.00 0.82 0.00 0.00 66.70 65.38 3kxs h VAL 85 Cb 0.23 2.22 -0.03 0.00 -1.52 0.00 0.00 31.29 32.19 3kxs h VAL 85 CO -0.33 0.66 0.34 0.58 0.02 0.00 0.00 177.57 178.84 3kxs h VAL 86 N 0.10 1.19 -0.65 2.57 2.07 -1.70 -1.51 116.25 118.32 3kxs h VAL 86 Ca -0.02 -0.48 -0.07 0.00 0.82 0.00 0.00 66.70 66.96 3kxs h VAL 86 Cb 1.25 0.41 -0.03 0.00 -1.52 0.00 0.00 31.29 31.40 3kxs h VAL 86 CO 0.10 0.21 0.15 0.28 0.02 0.00 0.00 177.57 178.33 3kxs h SER 87 N 0.82 1.00 -0.83 0.57 0.02 -1.08 -1.67 113.55 112.39 3kxs h SER 87 Ca 0.21 -0.24 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 3kxs h SER 87 Cb 0.03 -0.26 -0.04 0.00 0.14 0.00 0.00 62.40 62.27 3kxs h SER 87 CO -0.04 0.98 0.53 0.22 -1.14 0.00 0.00 176.83 177.39 3kxs h TYR 88 N 0.97 1.05 0.44 3.45 3.20 -1.00 -2.10 116.97 122.99 3kxs h TYR 88 Ca 0.20 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 62.07 3kxs h TYR 88 Cb 0.38 -0.35 0.00 0.00 1.54 0.00 0.00 36.73 38.30 3kxs h TYR 88 CO 0.03 0.68 -0.21 0.28 -1.64 0.00 0.00 178.16 177.29 3kxs h VAL 89 N 1.12 0.56 -0.91 1.81 2.07 -0.92 0.98 116.25 120.96 3kxs h VAL 89 Ca 0.30 -0.18 0.14 0.00 0.82 0.00 0.00 66.70 67.79 3kxs h VAL 89 Cb -0.10 0.65 -0.09 0.00 -1.52 0.00 0.00 31.29 30.22 3kxs h VAL 89 CO -0.06 0.03 0.52 0.78 0.02 0.00 0.00 177.57 178.87 3kxs h ASN 90 N -0.69 0.70 -0.04 0.57 2.35 -1.13 0.14 115.58 117.48 3kxs h ASN 90 Ca -0.06 0.08 -0.14 0.00 -0.55 0.00 0.00 56.30 55.62 3kxs h ASN 90 Cb 0.51 -0.05 0.01 0.00 0.05 0.00 0.00 38.32 38.84 3kxs h ASN 90 CO 0.10 0.32 -0.54 0.74 -1.65 0.00 0.00 177.43 176.40 3kxs h THR 91 N 0.76 1.40 -0.07 2.81 2.02 -1.32 -0.57 112.91 117.95 3kxs h THR 91 Ca 0.49 -1.95 -0.16 0.00 0.77 0.00 0.00 66.41 65.55 3kxs h THR 91 Cb 0.63 2.42 0.01 0.00 -1.74 0.00 0.00 68.15 69.47 3kxs h THR 91 CO -0.33 0.57 -0.59 -1.13 0.37 0.00 0.00 175.52 174.41 3kxs h ASN 92 N -0.03 0.64 0.00 4.18 -0.00 -0.26 -3.40 115.58 116.71 3kxs h ASN 92 Ca -0.05 -0.69 0.00 0.00 -0.00 0.00 0.00 56.30 55.56 3kxs h ASN 92 Cb 1.22 -0.19 0.00 0.00 -0.00 0.00 0.00 38.32 39.35 3kxs h ASN 92 CO 0.11 1.23 0.00 1.33 -0.00 0.00 0.00 177.43 180.09 3kxs n VAL 93 N -4.18 0.29 -0.13 2.57 0.24 0.45 -4.80 118.33 112.77 3kxs n VAL 93 Ca -0.09 -0.41 -0.05 0.00 -2.04 0.00 0.00 64.34 61.75 3kxs n VAL 93 Cb 0.65 1.07 0.04 0.00 -1.47 0.00 0.00 33.84 34.13 3kxs n VAL 93 CO 0.00 0.00 0.00 1.23 -2.14 0.00 0.00 176.83 175.92 3kxs h GLY 94 N 0.00 0.51 0.97 7.63 0.00 -0.94 -2.62 103.07 108.62 3kxs h GLY 94 Ca 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 47.33 47.28 3kxs h GLY 94 CO 0.00 -0.02 0.24 -2.00 0.00 0.00 0.00 176.54 174.76 3kxs h LEU 95 N 0.25 0.53 -1.00 3.11 5.85 -1.87 0.32 115.31 122.49 3kxs h LEU 95 Ca 0.20 -0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.82 3kxs h LEU 95 Cb 0.22 -0.13 -0.04 0.00 0.37 0.00 0.00 40.66 41.08 3kxs h LEU 95 CO -0.24 0.46 0.44 0.50 -0.34 0.00 0.00 178.44 179.27 3kxs h LYS 96 N 0.56 1.14 -0.35 1.25 3.64 -1.84 -1.37 116.57 119.61 3kxs h LYS 96 Ca 0.15 -0.13 -0.13 0.00 -1.27 0.00 0.00 60.65 59.26 3kxs h LYS 96 Cb 0.05 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 31.63 3kxs h LYS 96 CO -0.02 0.84 -0.32 0.74 -2.27 0.00 0.00 179.45 178.42 3kxs h PHE 97 N 1.15 0.89 -0.78 1.91 0.04 -1.18 -2.79 116.94 116.19 3kxs h PHE 97 Ca 0.29 -0.24 0.02 0.00 2.80 0.00 0.00 57.97 60.85 3kxs h PHE 97 Cb 0.03 -0.20 -0.04 0.00 2.20 0.00 0.00 35.95 37.94 3kxs h PHE 97 CO 0.01 0.99 0.52 0.00 -0.60 0.00 0.00 178.31 179.22 3kxs h ARG 98 N 0.64 0.97 -0.05 1.51 3.08 -0.31 0.77 114.38 120.99 3kxs h ARG 98 Ca 0.07 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 60.04 3kxs h ARG 98 Cb 0.86 -0.22 -0.00 0.00 0.08 0.00 0.00 29.97 30.69 3kxs h ARG 98 CO 0.07 0.64 -0.05 1.96 -1.07 0.00 0.00 179.97 181.53 3kxs h GLN 99 N 1.00 0.12 0.07 0.04 4.20 -1.25 -1.42 115.11 117.88 3kxs h GLN 99 Ca 0.30 -0.06 0.01 0.00 0.06 0.00 0.00 58.65 58.96 3kxs h GLN 99 Cb -0.02 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.75 3kxs h GLN 99 CO -0.08 0.56 -0.10 1.25 -0.67 0.00 0.00 178.83 179.79 3kxs h LEU 100 N -0.31 -0.27 -0.42 1.46 5.85 -1.30 0.89 115.31 121.20 3kxs h LEU 100 Ca 0.01 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.75 3kxs h LEU 100 Cb 0.53 0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.65 3kxs h LEU 100 CO 0.01 -0.15 0.23 -0.07 -0.34 0.00 0.00 178.44 178.12 3kxs h LEU 101 N -0.21 0.52 -0.68 2.25 3.38 -0.93 -2.38 115.31 117.27 3kxs h LEU 101 Ca 0.01 -0.09 -0.04 0.00 0.09 0.00 0.00 57.88 57.85 3kxs h LEU 101 Cb 0.22 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 3kxs h LEU 101 CO -0.05 0.47 0.27 -0.25 0.09 0.00 0.00 178.44 178.96 3kxs h TRP 102 N 0.54 1.03 0.23 1.13 7.01 -0.93 -1.70 115.95 123.26 3kxs h TRP 102 Ca 0.15 -0.08 -0.00 0.00 2.11 0.00 0.00 58.89 61.07 3kxs h TRP 102 Cb 0.06 -0.31 -0.01 0.00 -2.10 0.00 0.00 29.16 26.80 3kxs h TRP 102 CO -0.02 0.81 -0.18 0.35 -2.79 0.00 0.00 178.44 176.60 3kxs h PHE 103 N 0.96 -0.47 -0.22 2.65 3.57 -0.62 -0.02 116.94 122.79 3kxs h PHE 103 Ca 0.22 -0.00 -0.14 0.00 3.53 0.00 0.00 57.97 61.59 3kxs h PHE 103 Cb 0.21 0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.13 3kxs h PHE 103 CO 0.01 -0.28 -0.40 0.45 -2.23 0.00 0.00 178.31 175.86 3kxs h HIS 104 N -0.42 0.83 -0.57 0.41 3.86 -1.35 0.18 115.15 118.08 3kxs h HIS 104 Ca -0.01 -0.29 0.05 0.00 -1.16 0.00 0.00 60.37 58.95 3kxs h HIS 104 Cb 0.38 -0.16 -0.03 0.00 1.06 0.00 0.00 27.41 28.66 3kxs h HIS 104 CO -0.12 1.06 0.38 0.82 0.86 0.00 0.00 177.93 180.93 3kxs h ILE 105 N 0.36 1.03 -0.04 2.45 2.04 -1.32 0.20 117.51 122.22 3kxs h ILE 105 Ca 0.01 -0.20 -0.24 0.00 1.00 0.00 0.00 64.86 65.43 3kxs h ILE 105 Cb 1.00 0.38 0.01 0.00 -0.74 0.00 0.00 36.82 37.47 3kxs h ILE 105 CO 0.09 0.11 -0.94 0.28 0.00 0.00 0.00 178.15 177.69 3kxs h SER 106 N 0.60 0.79 0.01 1.72 0.02 -0.59 -1.63 113.55 114.46 3kxs h SER 106 Ca 0.24 -0.60 -0.09 0.00 -0.84 0.00 0.00 61.79 60.49 3kxs h SER 106 Cb 0.20 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.49 3kxs h SER 106 CO -0.07 1.40 -0.27 0.00 -1.14 0.00 0.00 176.83 176.75 3kxs h LEU 108 N 0.36 0.69 -0.06 0.00 3.38 -0.88 0.24 115.31 119.04 3kxs h LEU 108 Ca 0.05 -0.28 -0.18 0.00 0.09 0.00 0.00 57.88 57.56 3kxs h LEU 108 Cb 0.67 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 41.25 3kxs h LEU 108 CO 0.05 0.79 -0.68 0.74 0.09 0.00 0.00 178.44 179.43 3kxs h THR 109 N 0.56 1.35 -0.00 0.22 2.02 -0.87 -3.37 112.91 112.82 3kxs h THR 109 Ca 0.13 -2.01 0.00 0.00 0.77 0.00 0.00 66.41 65.30 3kxs h THR 109 Cb 0.41 2.32 0.00 0.00 -1.74 0.00 0.00 68.15 69.14 3kxs h THR 109 CO 0.01 0.61 -0.57 0.49 0.37 0.00 0.00 175.52 176.43 3kxs n PHE 110 N -4.11 0.00 0.00 3.16 3.72 0.94 -5.09 117.46 116.08 3kxs n PHE 110 Ca -0.09 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.31 3kxs n PHE 110 Cb 0.70 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.24 3kxs n PHE 110 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3kxs n GLY 111 N 1.28 -1.81 0.29 1.37 0.00 0.85 -4.55 105.19 102.62 3kxs n GLY 111 Ca 0.02 -1.24 -0.12 0.00 0.00 0.00 0.00 46.02 44.69 3kxs n GLY 111 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3kxs h ARG 112 N 0.00 -0.40 -0.01 1.61 2.43 -1.87 -2.18 114.38 113.96 3kxs h ARG 112 Ca 0.00 0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.17 3kxs h ARG 112 Cb 0.00 0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 29.64 3kxs h ARG 112 CO 0.00 -0.27 -0.12 0.93 -1.51 0.00 0.00 179.97 179.00 3kxs h GLU 113 N -0.42 0.01 -0.20 0.20 5.08 -1.93 0.27 114.58 117.59 3kxs h GLU 113 Ca 0.05 -0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.30 3kxs h GLU 113 Cb 0.49 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.72 3kxs h GLU 113 CO -0.21 0.13 -0.37 1.15 -1.00 0.00 0.00 179.01 178.71 3kxs h THR 114 N 0.01 1.30 -0.13 1.13 2.02 -1.67 -2.80 112.91 112.76 3kxs h THR 114 Ca 0.00 -1.48 -0.09 0.00 0.77 0.00 0.00 66.41 65.61 3kxs h THR 114 Cb 0.21 1.55 0.00 0.00 -1.74 0.00 0.00 68.15 68.17 3kxs h THR 114 CO 0.02 0.46 -0.26 0.58 0.37 0.00 0.00 175.52 176.68 3kxs h VAL 115 N 0.36 1.37 -0.56 3.16 2.07 -0.01 -2.67 116.25 119.97 3kxs h VAL 115 Ca 0.04 -1.53 0.10 0.00 0.82 0.00 0.00 66.70 66.13 3kxs h VAL 115 Cb 0.81 2.03 -0.08 0.00 -1.52 0.00 0.00 31.29 32.53 3kxs h VAL 115 CO 0.07 0.45 0.14 -0.07 0.02 0.00 0.00 177.57 178.18 3kxs h LEU 116 N 0.01 0.06 -1.10 2.57 3.38 -0.78 -0.11 115.31 119.35 3kxs h LEU 116 Ca 0.01 0.09 -0.07 0.00 0.09 0.00 0.00 57.88 58.00 3kxs h LEU 116 Cb 0.85 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.71 3kxs h LEU 116 CO 0.06 0.05 -0.31 -0.33 0.09 0.00 0.00 178.44 178.00 3kxs h GLU 117 N 0.29 0.00 -0.25 1.13 5.08 -1.48 0.22 114.58 119.57 3kxs h GLU 117 Ca 0.29 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.55 3kxs h GLU 117 Cb 0.39 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.64 3kxs h GLU 117 CO -0.34 0.31 -0.24 -0.92 -1.00 0.00 0.00 179.01 176.82 3kxs h TYR 118 N 0.00 0.71 -0.08 4.33 3.20 -0.98 -1.12 116.97 123.03 3kxs h TYR 118 Ca -0.00 -0.21 -0.00 0.00 3.14 0.00 0.00 58.73 61.65 3kxs h TYR 118 Cb 0.79 -0.15 -0.00 0.00 1.54 0.00 0.00 36.73 38.90 3kxs h TYR 118 CO 0.00 0.92 0.05 -0.07 -1.64 0.00 0.00 178.16 177.41 3kxs h LEU 119 N 0.31 0.10 -1.26 2.82 3.38 -0.17 -0.79 115.31 119.69 3kxs h LEU 119 Ca 0.04 -0.06 0.04 0.00 0.09 0.00 0.00 57.88 57.99 3kxs h LEU 119 Cb 0.79 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.47 3kxs h LEU 119 CO 0.06 0.13 0.52 0.58 0.09 0.00 0.00 178.44 179.82 3kxs h VAL 120 N 0.06 1.10 0.00 1.22 2.07 -0.64 -2.20 116.25 117.86 3kxs h VAL 120 Ca 0.03 -0.32 -0.19 0.00 0.82 0.00 0.00 66.70 67.03 3kxs h VAL 120 Cb 0.05 0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 29.87 3kxs h VAL 120 CO -0.00 0.17 -0.96 0.28 0.02 0.00 0.00 177.57 177.08 3kxs h SER 121 N 0.94 0.00 -0.26 0.57 0.02 -0.95 -1.56 113.55 112.31 3kxs h SER 121 Ca 0.32 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.24 3kxs h SER 121 Cb 0.10 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.63 3kxs h SER 121 CO -0.10 0.89 0.02 0.15 -1.14 0.00 0.00 176.83 176.65 3kxs h PHE 122 N 0.00 0.47 -0.45 3.45 3.04 -0.71 0.26 116.94 123.01 3kxs h PHE 122 Ca -0.03 -0.07 -0.00 0.00 3.98 0.00 0.00 57.97 61.84 3kxs h PHE 122 Cb 1.71 -0.13 -0.02 0.00 2.56 0.00 0.00 35.95 40.07 3kxs h PHE 122 CO 0.00 0.58 0.27 0.78 -2.02 0.00 0.00 178.31 177.92 3kxs h GLY 123 N 0.23 0.64 0.68 2.40 0.00 -1.32 0.05 103.07 105.75 3kxs h GLY 123 Ca 0.08 -0.26 0.03 0.00 0.00 0.00 0.00 47.33 47.18 3kxs h GLY 123 CO 0.01 0.26 -0.01 -2.08 0.00 0.00 0.00 176.54 174.71 3kxs h VAL 124 N 0.59 0.85 0.00 4.60 2.07 -1.30 -2.24 116.25 120.82 3kxs h VAL 124 Ca 0.16 -0.02 0.00 0.00 0.82 0.00 0.00 66.70 67.66 3kxs h VAL 124 Cb -0.01 0.80 0.00 0.00 -1.52 0.00 0.00 31.29 30.55 3kxs h VAL 124 CO -0.03 0.01 0.00 1.87 0.02 0.00 0.00 177.57 179.44 3kxs n TRP 125 N -5.15 0.00 0.25 1.57 -0.00 0.08 -2.63 117.44 111.55 3kxs n TRP 125 Ca -0.03 0.00 0.16 0.00 -0.00 0.00 0.00 57.50 57.64 3kxs n TRP 125 Cb 0.11 -0.48 0.87 0.00 -0.00 0.00 0.00 31.31 31.80 3kxs n TRP 125 CO 0.00 0.00 0.00 0.82 -0.00 0.00 0.00 177.69 178.51 3kxs h ILE 126 N 0.00 0.49 -0.36 5.87 2.04 -1.00 0.13 117.51 124.68 3kxs h ILE 126 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 3kxs h ILE 126 Cb 0.00 0.91 0.00 0.00 -0.74 0.00 0.00 36.82 36.99 3kxs h ILE 126 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 178.15 178.69 3kxs n ARG 127 N -3.82 2.35 -4.94 2.37 1.74 -0.85 -4.81 116.66 108.70 3kxs n ARG 127 Ca -0.00 -1.52 -0.33 0.00 -0.77 0.00 0.00 57.85 55.23 3kxs n ARG 127 Cb 0.22 -1.53 -0.14 0.00 -1.02 0.00 0.00 32.46 29.99 3kxs n ARG 127 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 3kxs s THR 128 N -1.65 2.91 0.16 0.55 -4.23 0.46 -5.03 115.64 108.81 3kxs s THR 128 Ca 0.27 -0.77 -0.31 0.00 -1.18 0.00 0.00 61.69 59.70 3kxs s THR 128 Cb 0.17 -2.13 -0.09 0.00 1.34 0.00 0.00 72.50 71.79 3kxs s THR 128 CO 0.14 0.58 1.40 -2.84 -0.54 0.00 0.00 174.62 173.37 3kxs s PRO 129 N -0.59 4.32 0.00 3.99 0.02 -1.26 -4.70 135.00 136.78 3kxs s PRO 129 Ca 0.08 2.14 0.00 0.00 0.02 0.00 0.00 61.00 63.24 3kxs s PRO 129 Cb -0.11 -3.20 0.00 0.00 0.02 0.00 0.00 34.50 31.21 3kxs s PRO 129 CO 0.01 -0.41 0.00 -2.30 -0.33 0.00 0.00 177.00 173.97 3kxs n PRO 130 N 3.39 0.00 0.00 5.54 -0.02 -1.26 -2.17 135.00 140.48 3kxs n PRO 130 Ca 0.10 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.58 3kxs n PRO 130 Cb 0.42 -1.04 0.00 0.00 -0.02 0.00 0.00 33.50 32.85 3kxs n PRO 130 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxs n ALA 131 N 1.11 1.21 -0.29 3.55 0.00 -1.26 -4.59 120.51 120.24 3kxs n ALA 131 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3kxs n ALA 131 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3kxs n ALA 131 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kxs n ALA 132 N -0.78 1.74 -2.99 0.00 0.00 -0.92 -4.87 120.51 112.69 3kxs n ALA 132 Ca 0.00 -0.63 -0.45 0.00 0.00 0.00 0.00 53.44 52.36 3kxs n ALA 132 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.38 3kxs n ALA 132 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 3kxs s ARG 133 N -0.39 2.99 -0.03 0.00 1.70 -1.25 -5.00 118.95 116.97 3kxs s ARG 133 Ca 0.00 -1.43 -0.30 0.00 -0.47 0.00 0.00 55.73 53.53 3kxs s ARG 133 Cb 0.00 -4.18 -0.06 0.00 -0.57 0.00 0.00 34.95 30.14 3kxs s ARG 133 CO 0.00 -1.14 1.66 -2.14 -1.08 0.00 0.00 175.30 172.60 3kxs s PRO 134 N 1.70 4.19 0.34 3.89 0.02 -1.26 -4.70 135.00 139.18 3kxs s PRO 134 Ca 0.04 2.22 0.09 0.00 0.02 0.00 0.00 61.00 63.37 3kxs s PRO 134 Cb -0.26 -3.93 0.30 0.00 0.02 0.00 0.00 34.50 30.63 3kxs s PRO 134 CO 0.06 -0.82 0.63 -0.35 -0.33 0.00 0.00 177.00 176.19 3kxs n PRO 135 N 6.87 0.01 -0.48 5.54 -0.04 -1.26 -3.35 135.00 142.30 3kxs n PRO 135 Ca 0.17 0.53 -0.09 0.00 -0.04 0.00 0.00 63.50 64.08 3kxs n PRO 135 Cb 0.42 -1.37 -0.02 0.00 -0.04 0.00 0.00 33.50 32.49 3kxs n PRO 135 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3kxs n ASN 136 N -2.04 -0.03 -4.66 3.54 3.02 -1.26 -4.83 115.26 109.00 3kxs n ASN 136 Ca 0.08 -1.29 -0.44 0.00 -0.03 0.00 0.00 54.58 52.90 3kxs n ASN 136 Cb 0.71 -0.23 -0.01 0.00 -0.61 0.00 0.00 39.78 39.64 3kxs n ASN 136 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kxs n ALA 137 N 4.66 0.82 -1.74 5.41 0.00 -1.21 -4.89 120.51 123.56 3kxs n ALA 137 Ca 0.09 0.38 -0.37 0.00 0.00 0.00 0.00 53.44 53.55 3kxs n ALA 137 Cb 0.14 -2.19 0.06 0.00 0.00 0.00 0.00 19.45 17.45 3kxs n ALA 137 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3kxs s PRO 138 N -1.41 2.68 0.09 0.00 0.02 -1.26 -5.04 135.00 130.09 3kxs s PRO 138 Ca 0.60 2.04 0.06 0.00 0.02 0.00 0.00 61.00 63.72 3kxs s PRO 138 Cb -0.63 -1.90 -0.03 0.00 0.02 0.00 0.00 34.50 31.96 3kxs s PRO 138 CO 0.58 -1.49 -0.16 -1.50 -0.33 0.00 0.00 177.00 174.10 3kxs s ILE 139 N -1.42 1.33 -0.62 2.83 2.07 -1.26 -4.97 121.20 119.16 3kxs s ILE 139 Ca 0.81 -1.48 -0.18 0.00 -1.41 0.00 0.00 60.65 58.38 3kxs s ILE 139 Cb -0.37 -1.33 0.11 0.00 0.13 0.00 0.00 42.46 41.01 3kxs s ILE 139 CO 0.39 -0.23 0.72 -0.22 -1.91 0.00 0.00 174.94 173.69 3kxs s LEU 140 N -1.98 5.49 -0.20 8.50 2.96 -1.26 -4.99 118.68 127.20 3kxs s LEU 140 Ca 0.03 -1.56 -0.27 0.00 -0.22 0.00 0.00 54.13 52.11 3kxs s LEU 140 Cb -0.09 -2.30 0.07 0.00 0.50 0.00 0.00 46.19 44.38 3kxs s LEU 140 CO 0.03 -1.07 0.73 -0.55 -1.32 0.00 0.00 176.35 174.17 3kxs s SER 141 N 3.55 -0.70 0.00 3.68 0.15 -1.26 -5.19 113.70 113.93 3kxs s SER 141 Ca 0.13 1.17 0.00 0.00 0.70 0.00 0.00 55.95 57.95 3kxs s SER 141 Cb -0.23 1.13 0.00 0.00 -1.71 0.00 0.00 66.02 65.21 3kxs s SER 141 CO 0.04 -0.35 0.00 0.41 1.20 0.00 0.00 173.24 174.54