#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 5.68 -0.24 7.83 -1.08 -1.26 -5.04 116.67 122.55 3kxs s ASP 2 Ca 0.00 -2.22 -0.06 0.00 -0.52 0.00 0.00 52.55 49.75 3kxs s ASP 2 Cb 0.00 -1.98 -0.02 0.00 -1.46 0.00 0.00 42.92 39.46 3kxs s ASP 2 CO 0.00 -0.59 0.03 -0.63 0.52 0.00 0.00 175.17 174.49 3kxs s ILE 3 N 0.89 3.92 -0.37 4.11 1.01 -1.26 -5.07 121.20 124.43 3kxs s ILE 3 Ca 0.10 -0.33 -0.14 0.00 0.00 0.00 0.00 60.65 60.28 3kxs s ILE 3 Cb -0.23 -2.83 0.00 0.00 0.01 0.00 0.00 42.46 39.41 3kxs s ILE 3 CO -0.03 0.36 0.27 -0.62 0.00 0.00 0.00 174.94 174.92 3kxs s ASP 4 N 1.56 6.09 0.65 3.58 -1.08 -1.26 -4.97 116.67 121.23 3kxs s ASP 4 Ca 0.06 -0.64 0.36 0.00 -0.52 0.00 0.00 52.55 51.80 3kxs s ASP 4 Cb -0.15 -2.15 1.97 0.00 -1.46 0.00 0.00 42.92 41.13 3kxs s ASP 4 CO 0.01 -0.34 2.14 1.55 0.52 0.00 0.00 175.17 179.05 3kxs h PRO 5 N 8.56 0.00 0.00 4.34 0.13 -1.97 -1.12 132.00 141.93 3kxs h PRO 5 Ca -0.29 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 3kxs h PRO 5 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 3kxs h PRO 5 CO 0.68 0.00 -0.31 1.88 -0.23 0.00 0.00 178.00 180.02 3kxs h TYR 6 N 0.00 0.00 -0.31 1.56 -1.99 -1.91 -3.42 116.97 110.90 3kxs h TYR 6 Ca 0.02 0.00 -0.01 0.00 2.00 0.00 0.00 58.73 60.74 3kxs h TYR 6 Cb 0.36 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.08 3kxs h TYR 6 CO 0.00 0.00 0.16 -0.22 -0.00 0.00 0.00 178.16 178.10 3kxs h LYS 7 N 0.00 0.44 0.00 4.88 3.64 -1.07 0.21 116.57 124.68 3kxs h LYS 7 Ca 0.00 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 3kxs h LYS 7 Cb 0.95 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.69 3kxs h LYS 7 CO 0.00 0.40 0.01 -0.85 -2.27 0.00 0.00 179.45 176.75 3kxs n GLU 8 N -4.78 0.05 -0.35 1.90 0.28 -1.26 -1.71 120.64 114.77 3kxs n GLU 8 Ca -0.02 0.54 0.07 0.00 -0.16 0.00 0.00 57.16 57.60 3kxs n GLU 8 Cb 0.10 -1.67 0.22 0.00 1.43 0.00 0.00 31.44 31.52 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 -1.75 0.79 -1.07 -1.84 3.72 0.70 -4.97 117.46 113.04 3kxs n PHE 9 Ca -0.00 -0.72 -0.02 0.00 -0.05 0.00 0.00 57.45 56.65 3kxs n PHE 9 Cb 0.02 -0.21 -0.01 0.00 -0.94 0.00 0.00 39.48 38.35 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 -0.06 0.57 0.00 1.37 0.00 -0.69 -5.00 105.19 101.38 3kxs n GLY 10 Ca 0.18 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.78 3kxs n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kxs n ALA 11 N 1.04 0.00 -3.11 4.61 0.00 -0.97 -5.02 120.51 117.07 3kxs n ALA 11 Ca -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.29 3kxs n ALA 11 Cb 0.14 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.55 3kxs n ALA 11 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 3kxs s THR 12 N -1.22 0.00 0.34 0.00 -4.23 -1.26 -2.91 115.64 106.36 3kxs s THR 12 Ca 0.00 -1.45 0.11 0.00 -1.18 0.00 0.00 61.69 59.16 3kxs s THR 12 Cb 0.00 -2.58 0.06 0.00 1.34 0.00 0.00 72.50 71.32 3kxs s THR 12 CO 0.00 0.00 1.76 1.62 -0.54 0.00 0.00 174.62 177.46 3kxs h VAL 13 N 2.13 1.30 -0.04 2.29 3.04 -1.97 -2.12 116.25 120.88 3kxs h VAL 13 Ca -0.28 -1.45 -0.07 0.00 -1.01 0.00 0.00 66.70 63.89 3kxs h VAL 13 Cb 1.24 1.74 -0.01 0.00 -2.01 0.00 0.00 31.29 32.25 3kxs h VAL 13 CO 0.38 0.42 -0.30 -0.08 -1.01 0.00 0.00 177.57 176.99 3kxs h GLU 14 N 0.06 0.08 -0.10 4.17 4.57 -1.97 -0.22 114.58 121.17 3kxs h GLU 14 Ca 0.00 -0.03 -0.16 0.00 -1.18 0.00 0.00 59.36 58.00 3kxs h GLU 14 Cb 0.75 -0.01 0.01 0.00 -0.16 0.00 0.00 28.75 29.35 3kxs h GLU 14 CO 0.06 0.38 -0.56 1.25 -1.18 0.00 0.00 179.01 178.95 3kxs h LEU 15 N 0.07 0.67 -1.04 1.64 5.85 -1.78 -2.83 115.31 117.89 3kxs h LEU 15 Ca 0.01 -0.65 -0.06 0.00 0.84 0.00 0.00 57.88 58.02 3kxs h LEU 15 Cb 0.57 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.38 3kxs h LEU 15 CO 0.04 1.21 0.03 -0.07 -0.34 0.00 0.00 178.44 179.31 3kxs h LEU 16 N 0.18 0.68 0.00 2.25 4.07 -1.30 -2.40 115.31 118.79 3kxs h LEU 16 Ca -0.04 -0.14 0.00 0.00 0.08 0.00 0.00 57.88 57.78 3kxs h LEU 16 Cb 1.21 -0.18 0.00 0.00 1.08 0.00 0.00 40.66 42.77 3kxs h LEU 16 CO 0.12 0.73 0.00 -1.20 -1.08 0.00 0.00 178.44 177.00 3kxs n SER 17 N -4.25 0.00 0.24 -0.43 7.64 -0.13 -1.80 113.62 114.89 3kxs n SER 17 Ca 0.03 0.45 0.11 0.00 1.01 0.00 0.00 58.87 60.46 3kxs n SER 17 Cb 0.27 -0.47 0.61 0.00 -1.01 0.00 0.00 64.21 63.60 3kxs n SER 17 CO 0.00 0.00 0.00 -0.26 -3.01 0.00 0.00 175.04 171.77 3kxs h PHE 18 N 0.00 0.00 -3.49 1.43 0.04 -1.29 -3.44 116.94 110.20 3kxs h PHE 18 Ca 0.00 0.00 -0.53 0.00 2.80 0.00 0.00 57.97 60.24 3kxs h PHE 18 Cb 0.18 0.00 -0.03 0.00 2.20 0.00 0.00 35.95 38.29 3kxs h PHE 18 CO 0.00 0.18 0.09 -0.51 -0.60 0.00 0.00 178.31 177.47 3kxs s LEU 19 N -7.25 4.43 0.49 1.54 1.43 -0.74 -4.97 118.68 113.61 3kxs s LEU 19 Ca -0.02 1.43 -0.22 0.00 -1.03 0.00 0.00 54.13 54.29 3kxs s LEU 19 Cb 0.12 -3.38 -0.06 0.00 0.03 0.00 0.00 46.19 42.90 3kxs s LEU 19 CO 0.62 0.12 1.21 -2.16 0.23 0.00 0.00 176.35 176.37 3kxs s PRO 20 N -1.63 3.54 0.28 1.29 0.04 -1.26 -4.91 135.00 132.34 3kxs s PRO 20 Ca 0.39 1.88 0.01 0.00 0.04 0.00 0.00 61.00 63.32 3kxs s PRO 20 Cb -0.19 -2.32 0.66 0.00 0.04 0.00 0.00 34.50 32.70 3kxs s PRO 20 CO 0.22 -0.76 1.68 0.77 0.04 0.00 0.00 177.00 178.95 3kxs h SER 21 N 1.78 0.19 -0.09 6.66 0.02 -1.96 -1.31 113.55 118.85 3kxs h SER 21 Ca -0.50 0.16 -0.02 0.00 -0.84 0.00 0.00 61.79 60.59 3kxs h SER 21 Cb 1.26 0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.97 3kxs h SER 21 CO 0.59 -0.04 0.01 -2.24 -1.14 0.00 0.00 176.83 174.01 3kxs h ASP 22 N 0.33 0.21 -0.82 3.07 2.03 -2.01 -2.97 116.42 116.27 3kxs h ASP 22 Ca 0.53 -0.02 0.16 0.00 -0.73 0.00 0.00 57.03 56.97 3kxs h ASP 22 Cb 0.99 -0.05 -0.10 0.00 -0.83 0.00 0.00 39.33 39.33 3kxs h ASP 22 CO -0.55 0.25 0.35 0.15 -1.03 0.00 0.00 179.24 178.41 3kxs h PHE 23 N 0.23 0.60 -3.70 4.15 3.04 -1.60 -3.43 116.94 116.24 3kxs h PHE 23 Ca 0.06 0.04 -0.51 0.00 3.98 0.00 0.00 57.97 61.54 3kxs h PHE 23 Cb 0.15 -0.14 0.01 0.00 2.56 0.00 0.00 35.95 38.53 3kxs h PHE 23 CO 0.00 0.06 0.47 -0.06 -2.02 0.00 0.00 178.31 176.77 3kxs s PHE 24 N -5.97 3.60 1.10 0.41 0.40 -1.12 -5.05 117.98 111.35 3kxs s PHE 24 Ca -0.12 1.66 -0.15 0.00 -0.60 0.00 0.00 56.93 57.72 3kxs s PHE 24 Cb 0.22 -3.27 0.24 0.00 0.51 0.00 0.00 43.02 40.72 3kxs s PHE 24 CO 0.77 -0.55 1.09 -2.14 0.70 0.00 0.00 175.22 175.08 3kxs s PRO 25 N -1.00 -0.41 0.69 0.24 0.02 -1.26 -4.99 135.00 128.30 3kxs s PRO 25 Ca 0.46 0.32 -0.11 0.00 0.02 0.00 0.00 61.00 61.69 3kxs s PRO 25 Cb -0.31 -1.66 0.01 0.00 0.02 0.00 0.00 34.50 32.56 3kxs s PRO 25 CO 0.38 -3.25 1.09 -1.54 -0.33 0.00 0.00 177.00 173.35 3kxs s SER 26 N -3.51 5.58 0.18 2.53 1.04 -1.26 -4.87 113.70 113.39 3kxs s SER 26 Ca 0.68 1.18 -0.12 0.00 0.48 0.00 0.00 55.95 58.16 3kxs s SER 26 Cb -0.16 -2.02 0.10 0.00 0.10 0.00 0.00 66.02 64.04 3kxs s SER 26 CO 0.58 -1.26 1.80 0.58 0.98 0.00 0.00 173.24 175.92 3kxs h VAL 27 N -0.60 1.19 -0.45 5.02 2.07 -1.94 -2.59 116.25 118.95 3kxs h VAL 27 Ca -0.45 -0.47 0.08 0.00 0.82 0.00 0.00 66.70 66.68 3kxs h VAL 27 Cb 1.24 0.38 -0.06 0.00 -1.52 0.00 0.00 31.29 31.33 3kxs h VAL 27 CO 0.63 0.21 0.07 -0.09 0.02 0.00 0.00 177.57 178.41 3kxs h ARG 28 N 0.84 0.19 -0.36 1.57 9.65 -1.99 0.42 114.38 124.71 3kxs h ARG 28 Ca 0.22 -0.01 -0.01 0.00 -1.10 0.00 0.00 59.98 59.08 3kxs h ARG 28 Cb 0.02 -0.04 -0.02 0.00 -1.39 0.00 0.00 29.97 28.54 3kxs h ARG 28 CO -0.04 0.13 0.19 -0.44 2.80 0.00 0.00 179.97 182.61 3kxs h ASP 29 N 0.20 0.44 -0.62 -3.80 3.32 -1.88 0.21 116.42 114.30 3kxs h ASP 29 Ca 0.22 -0.09 0.06 0.00 0.02 0.00 0.00 57.03 57.24 3kxs h ASP 29 Cb 0.29 -0.11 -0.05 0.00 0.22 0.00 0.00 39.33 39.68 3kxs h ASP 29 CO -0.31 0.41 0.33 -0.07 -1.72 0.00 0.00 179.24 177.88 3kxs h LEU 30 N 0.45 0.48 -0.52 1.55 3.38 -1.12 0.94 115.31 120.47 3kxs h LEU 30 Ca 0.12 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 58.10 3kxs h LEU 30 Cb 0.06 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 3kxs h LEU 30 CO -0.02 0.32 0.21 -0.07 0.09 0.00 0.00 178.44 178.97 3kxs h LEU 31 N 0.62 0.71 -0.13 1.67 3.38 -0.51 0.19 115.31 121.24 3kxs h LEU 31 Ca 0.28 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 3kxs h LEU 31 Cb 0.18 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 3kxs h LEU 31 CO -0.18 0.68 0.06 0.44 0.09 0.00 0.00 178.44 179.53 3kxs h ASP 32 N 0.70 0.17 -0.82 -0.43 3.32 0.23 -1.61 116.42 117.97 3kxs h ASP 32 Ca 0.17 -0.11 0.06 0.00 0.02 0.00 0.00 57.03 57.17 3kxs h ASP 32 Cb 0.18 -0.04 -0.06 0.00 0.22 0.00 0.00 39.33 39.63 3kxs h ASP 32 CO -0.02 0.23 0.50 0.74 -1.72 0.00 0.00 179.24 178.98 3kxs h THR 33 N 0.08 1.02 -0.16 0.35 2.02 0.12 0.59 112.91 116.93 3kxs h THR 33 Ca 0.04 -0.31 0.01 0.00 0.77 0.00 0.00 66.41 66.92 3kxs h THR 33 Cb 0.11 0.03 -0.01 0.00 -1.74 0.00 0.00 68.15 66.54 3kxs h THR 33 CO -0.01 0.17 0.08 0.00 0.37 0.00 0.00 175.52 176.14 3kxs h ALA 34 N 1.40 0.20 0.19 6.16 0.00 -0.31 -0.97 119.26 125.92 3kxs h ALA 34 Ca 0.36 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.27 3kxs h ALA 34 Cb 0.18 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3kxs h ALA 34 CO -0.18 -0.34 -0.15 0.00 0.00 0.00 0.00 179.25 178.58 3kxs h ALA 35 N 1.08 -0.32 -0.95 0.00 0.00 -0.86 0.39 119.26 118.60 3kxs h ALA 35 Ca 0.06 -0.05 0.13 0.00 0.00 0.00 0.00 54.91 55.06 3kxs h ALA 35 Cb 0.01 0.20 -0.09 0.00 0.00 0.00 0.00 17.79 17.91 3kxs h ALA 35 CO -0.04 -0.70 0.56 0.00 0.00 0.00 0.00 179.25 179.08 3kxs h ALA 36 N 0.44 1.44 0.01 0.00 0.00 -0.64 -1.81 119.26 118.70 3kxs h ALA 36 Ca -0.01 0.05 -0.36 0.00 0.00 0.00 0.00 54.91 54.59 3kxs h ALA 36 Cb 0.31 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 17.91 3kxs h ALA 36 CO -0.01 0.09 -2.22 1.28 0.00 0.00 0.00 179.25 178.40 3kxs n LEU 37 N -4.72 1.04 -0.28 0.00 4.77 -0.39 -4.73 117.00 112.69 3kxs n LEU 37 Ca 0.19 0.09 0.04 0.00 -0.03 0.00 0.00 56.01 56.29 3kxs n LEU 37 Cb 0.40 -0.01 0.05 0.00 -2.33 0.00 0.00 43.42 41.53 3kxs n LEU 37 CO 0.25 0.60 0.38 -1.22 -1.33 0.00 0.00 177.39 176.06 3kxs n TYR 38 N -2.99 0.00 -0.24 -1.77 4.01 0.14 -4.83 117.16 111.47 3kxs n TYR 38 Ca -0.32 -0.39 0.04 0.00 -0.16 0.00 0.00 57.90 57.07 3kxs n TYR 38 Cb 1.09 -0.08 0.17 0.00 -0.31 0.00 0.00 39.34 40.20 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 0.42 0.24 -0.72 2.43 -1.20 -0.57 114.38 114.99 3kxs h ARG 39 Ca 0.00 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.13 3kxs h ARG 39 Cb 1.18 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 30.64 3kxs h ARG 39 CO 0.00 0.28 -0.12 -0.44 -1.51 0.00 0.00 179.97 178.18 3kxs h ASP 40 N 0.44 -0.27 -0.93 -3.80 3.32 -1.88 -2.16 116.42 111.13 3kxs h ASP 40 Ca 0.39 0.01 0.19 0.00 0.02 0.00 0.00 57.03 57.64 3kxs h ASP 40 Cb 0.56 0.07 -0.18 0.00 0.22 0.00 0.00 39.33 40.00 3kxs h ASP 40 CO -0.38 -0.15 -0.22 0.00 -1.72 0.00 0.00 179.24 176.77 3kxs n ALA 41 N -2.24 0.24 -0.16 3.45 0.00 -1.20 -0.43 120.51 120.17 3kxs n ALA 41 Ca -0.04 1.03 -0.01 0.00 0.00 0.00 0.00 53.44 54.41 3kxs n ALA 41 Cb 0.13 -0.62 0.22 0.00 0.00 0.00 0.00 19.45 19.17 3kxs n ALA 41 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 3kxs h LEU 42 N 0.00 0.80 -0.34 0.00 3.38 -0.94 0.10 115.31 118.31 3kxs h LEU 42 Ca 0.45 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.33 3kxs h LEU 42 Cb 0.70 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.25 3kxs h LEU 42 CO -0.96 0.70 -0.20 -0.62 0.09 0.00 0.00 178.44 177.45 3kxs n GLU 43 N -4.33 0.70 -0.83 1.13 1.02 -0.77 -4.95 120.64 112.61 3kxs n GLU 43 Ca 0.05 -0.34 -0.33 0.00 -0.02 0.00 0.00 57.16 56.52 3kxs n GLU 43 Cb 0.15 -1.49 0.14 0.00 -0.02 0.00 0.00 31.44 30.21 3kxs n GLU 43 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3kxs n SER 44 N -0.85 -0.66 -0.31 1.62 2.88 0.43 -4.94 113.62 111.78 3kxs n SER 44 Ca 0.13 0.42 0.14 0.00 -1.33 0.00 0.00 58.87 58.22 3kxs n SER 44 Cb 0.32 -1.35 0.48 0.00 -0.75 0.00 0.00 64.21 62.91 3kxs n SER 44 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 3kxs n PRO 45 N -2.81 1.14 -4.60 -1.46 -0.04 -1.26 -4.91 135.00 121.06 3kxs n PRO 45 Ca 0.10 -0.63 -0.30 0.00 -0.04 0.00 0.00 63.50 62.63 3kxs n PRO 45 Cb 0.52 -1.49 -0.13 0.00 -0.04 0.00 0.00 33.50 32.37 3kxs n PRO 45 CO 0.00 0.00 0.00 -1.83 -0.04 0.00 0.00 175.50 173.63 3kxs s GLU 46 N -2.29 1.86 0.19 0.54 -1.05 -1.26 -5.07 118.70 111.62 3kxs s GLU 46 Ca 0.31 -1.10 -0.32 0.00 -0.15 0.00 0.00 54.97 53.71 3kxs s GLU 46 Cb 0.20 -2.09 -0.12 0.00 -0.44 0.00 0.00 34.13 31.69 3kxs s GLU 46 CO 0.44 0.51 1.72 -1.01 0.95 0.00 0.00 175.26 177.87 3kxs s HIS 47 N -0.97 2.83 -0.22 4.83 3.76 -1.26 -4.84 115.29 119.42 3kxs s HIS 47 Ca 0.15 0.32 0.12 0.00 -0.15 0.00 0.00 55.06 55.50 3kxs s HIS 47 Cb -0.10 -4.13 -0.22 0.00 1.11 0.00 0.00 32.58 29.24 3kxs s HIS 47 CO 0.06 -4.31 -0.03 0.00 -0.85 0.00 0.00 174.74 169.61 3kxs s SER 49 N -5.85 -0.08 0.45 0.00 1.04 -1.26 -4.97 113.70 103.03 3kxs s SER 49 Ca -0.19 -0.01 0.12 0.00 0.48 0.00 0.00 55.95 56.35 3kxs s SER 49 Cb 0.07 0.09 1.02 0.00 0.10 0.00 0.00 66.02 67.31 3kxs s SER 49 CO 0.75 -0.15 2.05 -0.65 0.98 0.00 0.00 173.24 176.21 3kxs h PRO 50 N 2.00 0.16 -0.88 4.02 0.11 -1.99 -1.27 132.00 134.14 3kxs h PRO 50 Ca -0.10 -0.02 0.01 0.00 0.11 0.00 0.00 66.00 66.00 3kxs h PRO 50 Cb 1.16 -0.03 -0.04 0.00 0.11 0.00 0.00 31.00 32.19 3kxs h PRO 50 CO 0.22 0.19 0.57 0.45 -0.21 0.00 0.00 178.00 179.23 3kxs h HIS 51 N 0.16 1.12 -0.44 0.65 3.86 -1.95 -0.41 115.15 118.14 3kxs h HIS 51 Ca 0.04 0.02 -0.04 0.00 -1.16 0.00 0.00 60.37 59.22 3kxs h HIS 51 Cb 0.14 -0.38 -0.02 0.00 1.06 0.00 0.00 27.41 28.22 3kxs h HIS 51 CO 0.00 0.72 0.11 0.45 0.86 0.00 0.00 177.93 180.07 3kxs h HIS 52 N 1.20 0.75 -0.60 2.45 3.86 -1.62 0.41 115.15 121.60 3kxs h HIS 52 Ca 0.32 -0.09 -0.06 0.00 -1.16 0.00 0.00 60.37 59.38 3kxs h HIS 52 Cb -0.12 -0.21 -0.02 0.00 1.06 0.00 0.00 27.41 28.12 3kxs h HIS 52 CO 0.00 0.69 0.12 1.15 0.86 0.00 0.00 177.93 180.75 3kxs h THR 53 N 0.59 1.25 -0.10 2.45 2.02 -1.16 0.48 112.91 118.43 3kxs h THR 53 Ca 0.14 -0.95 -0.16 0.00 0.77 0.00 0.00 66.41 66.21 3kxs h THR 53 Cb 0.32 0.72 -0.01 0.00 -1.74 0.00 0.00 68.15 67.45 3kxs h THR 53 CO 0.00 0.35 -0.63 0.00 0.37 0.00 0.00 175.52 175.62 3kxs h ALA 54 N 1.03 0.73 -0.38 6.16 0.00 -0.79 -2.78 119.26 123.23 3kxs h ALA 54 Ca 0.18 -0.55 -0.02 0.00 0.00 0.00 0.00 54.91 54.52 3kxs h ALA 54 Cb 0.39 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3kxs h ALA 54 CO 0.01 0.73 0.17 1.25 0.00 0.00 0.00 179.25 181.40 3kxs h LEU 55 N 0.27 0.51 -0.35 0.00 5.85 0.43 0.20 115.31 122.23 3kxs h LEU 55 Ca -0.01 -0.15 0.06 0.00 0.84 0.00 0.00 57.88 58.62 3kxs h LEU 55 Cb 1.16 -0.13 -0.06 0.00 0.37 0.00 0.00 40.66 42.00 3kxs h LEU 55 CO 0.11 0.52 -0.02 0.03 -0.34 0.00 0.00 178.44 178.74 3kxs h ARG 56 N 0.47 0.07 -0.27 1.25 3.08 -0.82 -1.41 114.38 116.76 3kxs h ARG 56 Ca 0.13 -0.00 -0.08 0.00 0.07 0.00 0.00 59.98 60.09 3kxs h ARG 56 Cb 0.16 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.18 3kxs h ARG 56 CO -0.01 0.05 -0.18 1.96 -1.07 0.00 0.00 179.97 180.71 3kxs h GLN 57 N 0.08 0.47 -0.18 0.04 1.08 -1.18 -2.23 115.11 113.19 3kxs h GLN 57 Ca 0.17 -0.15 -0.12 0.00 -1.45 0.00 0.00 58.65 57.09 3kxs h GLN 57 Cb 0.24 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.62 3kxs h GLN 57 CO -0.30 0.64 -0.40 0.00 -0.95 0.00 0.00 178.83 177.82 3kxs h ALA 58 N 1.38 0.97 0.12 3.87 0.00 0.09 -0.47 119.26 125.22 3kxs h ALA 58 Ca 0.07 -0.43 -0.01 0.00 0.00 0.00 0.00 54.91 54.55 3kxs h ALA 58 Cb 0.57 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.26 3kxs h ALA 58 CO 0.04 0.62 -0.06 0.82 0.00 0.00 0.00 179.25 180.67 3kxs h ILE 59 N 0.35 1.07 -0.74 0.00 2.04 -0.93 -2.03 117.51 117.26 3kxs h ILE 59 Ca 0.03 -0.96 0.15 0.00 1.00 0.00 0.00 64.86 65.08 3kxs h ILE 59 Cb 0.86 1.65 -0.14 0.00 -0.74 0.00 0.00 36.82 38.45 3kxs h ILE 59 CO 0.07 0.22 -0.19 -0.07 0.00 0.00 0.00 178.15 178.18 3kxs h LEU 60 N -0.63 -0.71 -1.52 1.44 3.38 -1.40 -0.65 115.31 115.22 3kxs h LEU 60 Ca -0.02 0.22 -0.05 0.00 0.09 0.00 0.00 57.88 58.13 3kxs h LEU 60 Cb 0.49 0.47 -0.01 0.00 0.09 0.00 0.00 40.66 41.70 3kxs h LEU 60 CO 0.03 -0.25 -0.25 0.00 0.09 0.00 0.00 178.44 178.06 3kxs h TRP 62 N 0.00 0.33 -1.11 0.00 2.91 -0.55 -1.93 115.95 115.61 3kxs h TRP 62 Ca -0.00 -0.14 0.32 0.00 1.13 0.00 0.00 58.89 60.20 3kxs h TRP 62 Cb 0.47 -0.05 -0.04 0.00 -0.51 0.00 0.00 29.16 29.03 3kxs h TRP 62 CO 0.00 0.86 0.90 0.78 -1.03 0.00 0.00 178.44 179.95 3kxs h GLY 63 N -0.28 0.00 0.85 2.65 0.00 0.19 -2.06 103.07 104.42 3kxs h GLY 63 Ca -0.01 0.00 -0.34 0.00 0.00 0.00 0.00 47.33 46.98 3kxs h GLY 63 CO 0.05 0.00 -1.82 -0.55 0.00 0.00 0.00 176.54 174.22 3kxs h ASP 64 N 0.00 0.36 -0.28 0.19 3.32 -0.75 -2.81 116.42 116.45 3kxs h ASP 64 Ca 0.53 -0.68 -0.03 0.00 0.02 0.00 0.00 57.03 56.86 3kxs h ASP 64 Cb 2.32 -0.12 -0.02 0.00 0.22 0.00 0.00 39.33 41.74 3kxs h ASP 64 CO -0.01 1.60 0.09 -0.07 -1.72 0.00 0.00 179.24 179.13 3kxs h LEU 65 N 0.06 0.47 0.33 1.55 3.38 -0.72 -1.63 115.31 118.76 3kxs h LEU 65 Ca -0.35 -0.06 -0.02 0.00 0.09 0.00 0.00 57.88 57.54 3kxs h LEU 65 Cb 2.04 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 42.67 3kxs h LEU 65 CO 0.11 0.48 -0.16 0.24 0.09 0.00 0.00 178.44 179.20 3kxs h MET 66 N 0.51 -0.43 -0.62 1.13 2.86 -1.51 -1.46 114.93 115.41 3kxs h MET 66 Ca 0.12 0.03 0.12 0.00 -2.06 0.00 0.00 59.70 57.91 3kxs h MET 66 Cb 0.20 0.10 -0.12 0.00 0.06 0.00 0.00 31.60 31.84 3kxs h MET 66 CO -0.00 -0.17 -0.17 1.15 1.06 0.00 0.00 176.91 178.78 3kxs h THR 67 N -1.04 0.36 -0.07 2.22 2.02 -1.51 0.80 112.91 115.69 3kxs h THR 67 Ca -0.05 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.17 3kxs h THR 67 Cb 0.46 0.36 -0.04 0.00 -1.74 0.00 0.00 68.15 67.19 3kxs h THR 67 CO 0.07 0.00 -0.16 0.25 0.37 0.00 0.00 175.52 176.05 3kxs h LEU 68 N -0.01 -0.49 -0.20 2.58 5.85 -1.38 -0.24 115.31 121.42 3kxs h LEU 68 Ca 0.30 0.08 0.03 0.00 0.84 0.00 0.00 57.88 59.13 3kxs h LEU 68 Cb 0.47 0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.68 3kxs h LEU 68 CO -0.65 -0.22 -0.01 0.00 -0.34 0.00 0.00 178.44 177.23 3kxs h ALA 69 N 0.76 0.16 -0.09 1.25 0.00 0.33 0.13 119.26 121.80 3kxs h ALA 69 Ca 0.07 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 3kxs h ALA 69 Cb 0.34 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 3kxs h ALA 69 CO -0.20 -0.44 0.02 1.15 0.00 0.00 0.00 179.25 179.77 3kxs h THR 70 N 0.05 1.21 -0.61 0.00 2.02 0.58 0.10 112.91 116.26 3kxs h THR 70 Ca 0.09 -0.64 0.08 0.00 0.77 0.00 0.00 66.41 66.70 3kxs h THR 70 Cb 0.12 1.46 -0.06 0.00 -1.74 0.00 0.00 68.15 67.93 3kxs h THR 70 CO -0.16 0.18 0.28 -0.25 0.37 0.00 0.00 175.52 175.94 3kxs h TRP 71 N -0.07 0.50 -0.78 3.16 7.01 -0.90 -0.01 115.95 124.86 3kxs h TRP 71 Ca 0.03 0.03 0.00 0.00 2.11 0.00 0.00 58.89 61.06 3kxs h TRP 71 Cb 0.27 -0.13 -0.04 0.00 -2.10 0.00 0.00 29.16 27.16 3kxs h TRP 71 CO 0.01 0.19 0.48 0.28 -2.79 0.00 0.00 178.44 176.62 3kxs h VAL 72 N 0.51 1.21 -0.67 2.65 2.07 -0.24 -2.53 116.25 119.25 3kxs h VAL 72 Ca 0.29 -0.43 -0.06 0.00 0.82 0.00 0.00 66.70 67.32 3kxs h VAL 72 Cb 0.28 0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 30.12 3kxs h VAL 72 CO -0.24 0.21 0.19 1.23 0.02 0.00 0.00 177.57 178.98 3kxs h GLY 73 N 1.08 1.14 -0.71 2.17 0.00 0.51 -1.76 103.07 105.49 3kxs h GLY 73 Ca 0.28 -0.69 0.00 0.00 0.00 0.00 0.00 47.33 46.92 3kxs h GLY 73 CO -0.06 0.65 0.00 -1.30 0.00 0.00 0.00 176.54 175.83 3kxs n THR 74 N -4.31 0.13 -0.59 4.70 -2.24 -0.17 -1.29 114.28 110.51 3kxs n THR 74 Ca 0.05 -0.08 0.00 0.00 -2.27 0.00 0.00 64.05 61.75 3kxs n THR 74 Cb 0.24 -0.24 0.01 0.00 -2.10 0.00 0.00 70.33 68.23 3kxs n THR 74 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 3kxs n ASN 75 N -0.14 1.00 -4.37 3.42 3.02 -0.69 -4.97 115.26 112.53 3kxs n ASN 75 Ca 0.02 -1.58 -0.33 0.00 -0.03 0.00 0.00 54.58 52.65 3kxs n ASN 75 Cb 0.19 -0.03 -0.14 0.00 -0.61 0.00 0.00 39.78 39.19 3kxs n ASN 75 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kxs s LEU 76 N -0.57 2.82 -0.04 3.41 1.43 -0.41 -5.03 118.68 120.29 3kxs s LEU 76 Ca 0.01 -0.32 -0.20 0.00 -1.03 0.00 0.00 54.13 52.59 3kxs s LEU 76 Cb 0.01 -1.66 -0.32 0.00 0.03 0.00 0.00 46.19 44.25 3kxs s LEU 76 CO 0.00 0.12 0.89 -0.33 0.23 0.00 0.00 176.35 177.26 3kxs h GLU 77 N 7.04 0.34 -5.91 1.70 5.08 -1.93 -3.44 114.58 117.45 3kxs h GLU 77 Ca -0.30 -0.58 -0.51 0.00 -1.00 0.00 0.00 59.36 56.96 3kxs h GLU 77 Cb 1.20 0.22 -0.02 0.00 0.50 0.00 0.00 28.75 30.65 3kxs h GLU 77 CO 0.58 1.28 1.45 0.34 -1.00 0.00 0.00 179.01 181.66 3kxs s ASP 78 N -7.09 5.13 0.60 1.42 -1.08 -1.26 -4.81 116.67 109.57 3kxs s ASP 78 Ca -0.13 0.93 0.29 0.00 -0.52 0.00 0.00 52.55 53.11 3kxs s ASP 78 Cb 0.02 -2.52 1.48 0.00 -1.46 0.00 0.00 42.92 40.44 3kxs s ASP 78 CO 0.85 -2.38 1.89 1.55 0.52 0.00 0.00 175.17 177.60 3kxs h PRO 79 N 16.12 0.00 -0.73 4.34 0.13 -1.97 1.76 132.00 151.66 3kxs h PRO 79 Ca -0.28 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 64.86 3kxs h PRO 79 Cb 1.21 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.30 3kxs h PRO 79 CO 1.14 0.00 0.48 0.00 -0.23 0.00 0.00 178.00 179.39 3kxs h ALA 80 N 1.44 1.48 0.53 -0.56 0.00 -1.98 -1.53 119.26 118.64 3kxs h ALA 80 Ca 0.19 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 3kxs h ALA 80 Cb 1.12 -0.29 0.01 0.00 0.00 0.00 0.00 17.79 18.62 3kxs h ALA 80 CO -0.00 0.48 -0.25 0.77 0.00 0.00 0.00 179.25 180.24 3kxs h SER 81 N 0.98 -0.60 -0.83 0.00 0.02 0.23 -1.81 113.55 111.54 3kxs h SER 81 Ca 0.27 -0.05 0.20 0.00 -0.84 0.00 0.00 61.79 61.36 3kxs h SER 81 Cb -0.11 0.16 -0.15 0.00 0.14 0.00 0.00 62.40 62.44 3kxs h SER 81 CO -0.06 -0.29 -0.03 0.03 -1.14 0.00 0.00 176.83 175.34 3kxs h ARG 82 N -0.93 0.06 -0.04 3.45 3.08 -1.18 0.35 114.38 119.17 3kxs h ARG 82 Ca -0.07 -0.00 -0.08 0.00 0.07 0.00 0.00 59.98 59.90 3kxs h ARG 82 Cb 0.62 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.64 3kxs h ARG 82 CO 0.12 0.04 -0.33 -0.44 -1.07 0.00 0.00 179.97 178.29 3kxs h ASP 83 N 0.06 0.08 -0.26 7.04 3.32 -1.26 -2.54 116.42 122.86 3kxs h ASP 83 Ca 0.46 -0.02 -0.08 0.00 0.02 0.00 0.00 57.03 57.41 3kxs h ASP 83 Cb 0.82 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.35 3kxs h ASP 83 CO -0.77 0.41 -0.14 0.25 -1.72 0.00 0.00 179.24 177.27 3kxs h LEU 84 N 0.07 0.58 -0.01 1.55 5.85 0.55 0.14 115.31 124.04 3kxs h LEU 84 Ca 0.01 -0.42 -0.00 0.00 0.84 0.00 0.00 57.88 58.31 3kxs h LEU 84 Cb 0.62 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.49 3kxs h LEU 84 CO 0.05 0.86 0.00 0.58 -0.34 0.00 0.00 178.44 179.59 3kxs h VAL 85 N 0.29 1.19 -0.35 1.05 2.07 -0.97 -0.93 116.25 118.60 3kxs h VAL 85 Ca 0.06 -0.57 -0.06 0.00 0.82 0.00 0.00 66.70 66.95 3kxs h VAL 85 Cb 0.65 1.57 -0.02 0.00 -1.52 0.00 0.00 31.29 31.98 3kxs h VAL 85 CO 0.04 0.15 -0.02 0.58 0.02 0.00 0.00 177.57 178.34 3kxs h VAL 86 N -0.23 1.21 -0.03 2.57 2.07 -1.50 -1.72 116.25 118.63 3kxs h VAL 86 Ca 0.00 -0.86 -0.16 0.00 0.82 0.00 0.00 66.70 66.51 3kxs h VAL 86 Cb 0.24 0.97 -0.01 0.00 -1.52 0.00 0.00 31.29 30.97 3kxs h VAL 86 CO 0.00 0.29 -0.71 0.28 0.02 0.00 0.00 177.57 177.46 3kxs h SER 87 N 0.53 0.18 -0.20 0.57 0.02 -0.64 -1.77 113.55 112.24 3kxs h SER 87 Ca 0.11 -0.12 0.00 0.00 -0.84 0.00 0.00 61.79 60.94 3kxs h SER 87 Cb 0.37 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.85 3kxs h SER 87 CO 0.01 0.83 0.13 0.22 -1.14 0.00 0.00 176.83 176.88 3kxs h TYR 88 N 0.10 0.24 -0.38 3.45 3.20 -0.98 0.32 116.97 122.93 3kxs h TYR 88 Ca -0.02 0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.88 3kxs h TYR 88 Cb 1.25 -0.08 -0.03 0.00 1.54 0.00 0.00 36.73 39.41 3kxs h TYR 88 CO 0.02 0.15 0.20 0.28 -1.64 0.00 0.00 178.16 177.17 3kxs h VAL 89 N 0.26 1.00 -0.33 1.81 2.07 -1.11 0.34 116.25 120.30 3kxs h VAL 89 Ca 0.07 -0.14 -0.12 0.00 0.82 0.00 0.00 66.70 67.33 3kxs h VAL 89 Cb -0.03 0.56 -0.01 0.00 -1.52 0.00 0.00 31.29 30.29 3kxs h VAL 89 CO -0.02 0.07 -0.28 0.78 0.02 0.00 0.00 177.57 178.14 3kxs h ASN 90 N 0.41 0.70 0.07 0.57 -0.26 -1.21 -1.83 115.58 114.02 3kxs h ASN 90 Ca 0.16 -0.27 -0.00 0.00 -0.56 0.00 0.00 56.30 55.62 3kxs h ASN 90 Cb 0.05 -0.19 0.00 0.00 -1.06 0.00 0.00 38.32 37.11 3kxs h ASN 90 CO -0.10 0.95 -0.03 0.74 -1.06 0.00 0.00 177.43 177.93 3kxs h THR 91 N 0.59 1.23 -0.00 2.81 2.02 -0.04 -3.02 112.91 116.49 3kxs h THR 91 Ca 0.07 -1.37 0.00 0.00 0.77 0.00 0.00 66.41 65.89 3kxs h THR 91 Cb 0.78 2.07 0.00 0.00 -1.74 0.00 0.00 68.15 69.27 3kxs h THR 91 CO 0.06 0.32 -0.90 0.59 0.37 0.00 0.00 175.52 175.96 3kxs n ASN 92 N -4.84 1.08 0.00 4.18 4.13 0.12 -4.40 115.26 115.53 3kxs n ASN 92 Ca -0.08 -1.04 0.00 0.00 1.68 0.00 0.00 54.58 55.13 3kxs n ASN 92 Cb 0.30 0.94 0.00 0.00 -1.54 0.00 0.00 39.78 39.48 3kxs n ASN 92 CO 0.00 0.00 0.00 0.52 0.28 0.00 0.00 177.26 178.06 3kxs n VAL 93 N -1.31 0.00 -0.06 2.41 0.31 -1.11 -4.86 118.33 113.72 3kxs n VAL 93 Ca 0.04 0.00 -0.20 0.00 -0.01 0.00 0.00 64.34 64.17 3kxs n VAL 93 Cb 0.33 0.95 -0.13 0.00 -0.91 0.00 0.00 33.84 34.08 3kxs n VAL 93 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 3kxs h GLY 94 N 0.00 0.11 0.09 2.92 0.00 -1.20 -3.13 103.07 101.85 3kxs h GLY 94 Ca 0.00 -0.28 0.27 0.00 0.00 0.00 0.00 47.33 47.32 3kxs h GLY 94 CO 0.00 0.25 0.69 -2.00 0.00 0.00 0.00 176.54 175.47 3kxs h LEU 95 N -0.70 0.03 -0.01 3.11 6.46 -1.82 -1.91 115.31 120.47 3kxs h LEU 95 Ca -0.28 0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.47 3kxs h LEU 95 Cb 1.45 -0.00 0.00 0.00 -0.73 0.00 0.00 40.66 41.38 3kxs h LEU 95 CO -0.07 0.01 -0.05 0.50 -0.62 0.00 0.00 178.44 178.21 3kxs h LYS 96 N 0.03 0.05 0.00 1.25 3.64 -1.88 -1.80 116.57 117.87 3kxs h LYS 96 Ca 0.46 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.80 3kxs h LYS 96 Cb 1.79 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 33.62 3kxs h LYS 96 CO -0.02 0.70 0.00 0.74 -2.27 0.00 0.00 179.45 178.60 3kxs h PHE 97 N -0.58 0.00 -0.04 1.91 0.04 -1.50 -1.93 116.94 114.85 3kxs h PHE 97 Ca -0.00 0.00 -0.26 0.00 2.80 0.00 0.00 57.97 60.51 3kxs h PHE 97 Cb 0.71 0.00 0.02 0.00 2.20 0.00 0.00 35.95 38.88 3kxs h PHE 97 CO 0.15 0.00 -0.98 0.00 -0.60 0.00 0.00 178.31 176.88 3kxs h ARG 98 N 0.00 0.73 -0.23 1.51 3.08 -1.13 -1.43 114.38 116.91 3kxs h ARG 98 Ca 0.00 -0.74 -0.01 0.00 0.07 0.00 0.00 59.98 59.30 3kxs h ARG 98 Cb 0.58 0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.82 3kxs h ARG 98 CO 0.00 1.32 0.09 1.96 -1.07 0.00 0.00 179.97 182.26 3kxs h GLN 99 N 0.43 0.34 0.06 0.04 4.20 -1.19 -1.90 115.11 117.09 3kxs h GLN 99 Ca -0.11 -0.06 -0.00 0.00 0.06 0.00 0.00 58.65 58.53 3kxs h GLN 99 Cb 1.63 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 29.36 3kxs h GLN 99 CO 0.20 0.40 -0.03 1.25 -0.67 0.00 0.00 178.83 179.98 3kxs h LEU 100 N 0.21 -0.07 0.06 1.46 5.85 -1.34 0.18 115.31 121.66 3kxs h LEU 100 Ca 0.07 -0.23 -0.00 0.00 0.84 0.00 0.00 57.88 58.56 3kxs h LEU 100 Cb 0.19 0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.24 3kxs h LEU 100 CO -0.01 0.19 -0.03 -0.07 -0.34 0.00 0.00 178.44 178.19 3kxs h LEU 101 N -0.33 -0.07 -0.56 2.25 3.38 -1.31 -1.64 115.31 117.03 3kxs h LEU 101 Ca -0.01 -0.01 0.08 0.00 0.09 0.00 0.00 57.88 58.03 3kxs h LEU 101 Cb 0.29 0.02 -0.06 0.00 0.09 0.00 0.00 40.66 41.00 3kxs h LEU 101 CO 0.01 -0.03 0.21 -0.25 0.09 0.00 0.00 178.44 178.47 3kxs h TRP 102 N -0.10 0.37 0.24 1.13 7.01 -1.13 -1.10 115.95 122.37 3kxs h TRP 102 Ca -0.01 0.03 -0.00 0.00 2.11 0.00 0.00 58.89 61.02 3kxs h TRP 102 Cb 0.08 -0.08 -0.01 0.00 -2.10 0.00 0.00 29.16 27.04 3kxs h TRP 102 CO -0.07 0.11 -0.19 0.35 -2.79 0.00 0.00 178.44 175.85 3kxs h PHE 103 N 0.40 -0.50 -0.14 2.65 3.57 -0.37 0.61 116.94 123.15 3kxs h PHE 103 Ca 0.27 -0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.68 3kxs h PHE 103 Cb 0.30 0.19 -0.01 0.00 2.79 0.00 0.00 35.95 39.22 3kxs h PHE 103 CO -0.16 -0.29 -0.30 0.45 -2.23 0.00 0.00 178.31 175.77 3kxs h HIS 104 N -0.44 0.30 -0.09 0.41 3.86 -1.03 -1.39 115.15 116.78 3kxs h HIS 104 Ca -0.01 -0.06 -0.18 0.00 -1.16 0.00 0.00 60.37 58.95 3kxs h HIS 104 Cb 0.40 -0.07 0.01 0.00 1.06 0.00 0.00 27.41 28.80 3kxs h HIS 104 CO -0.13 0.55 -0.67 0.82 0.86 0.00 0.00 177.93 179.37 3kxs h ILE 105 N 0.24 1.34 -0.39 2.45 2.04 -1.08 -1.64 117.51 120.46 3kxs h ILE 105 Ca 0.03 -1.96 -0.04 0.00 1.00 0.00 0.00 64.86 63.89 3kxs h ILE 105 Cb 0.66 2.22 -0.02 0.00 -0.74 0.00 0.00 36.82 38.95 3kxs h ILE 105 CO 0.05 0.60 0.09 0.28 0.00 0.00 0.00 178.15 179.16 3kxs h SER 106 N 0.24 0.54 -0.22 1.72 0.02 -0.77 -1.75 113.55 113.32 3kxs h SER 106 Ca -0.06 -0.08 -0.05 0.00 -0.84 0.00 0.00 61.79 60.76 3kxs h SER 106 Cb 1.32 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.71 3kxs h SER 106 CO 0.14 0.55 -0.07 0.00 -1.14 0.00 0.00 176.83 176.30 3kxs h LEU 108 N 0.16 0.70 0.00 0.00 3.38 -1.16 0.37 115.31 118.77 3kxs h LEU 108 Ca 0.05 0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.03 3kxs h LEU 108 Cb 0.54 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 3kxs h LEU 108 CO 0.03 0.43 -0.07 0.74 0.09 0.00 0.00 178.44 179.66 3kxs h THR 109 N 0.78 0.11 0.00 0.22 2.02 -1.06 -3.37 112.91 111.61 3kxs h THR 109 Ca 0.36 -1.09 0.00 0.00 0.77 0.00 0.00 66.41 66.45 3kxs h THR 109 Cb 0.36 0.21 0.00 0.00 -1.74 0.00 0.00 68.15 66.98 3kxs h THR 109 CO -0.13 0.04 -0.19 -0.26 0.37 0.00 0.00 175.52 175.34 3kxs h PHE 110 N -1.00 0.00 0.00 3.16 0.04 -0.82 -3.50 116.94 114.83 3kxs h PHE 110 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 3kxs h PHE 110 Cb 0.13 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.28 3kxs h PHE 110 CO -0.01 0.00 0.00 0.41 -0.60 0.00 0.00 178.31 178.11 3kxs n GLY 111 N 1.26 -2.10 0.25 -1.45 0.00 0.13 -4.55 105.19 98.73 3kxs n GLY 111 Ca 0.04 -1.23 -0.02 0.00 0.00 0.00 0.00 46.02 44.82 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 -0.02 -0.35 1.61 2.43 -1.86 -2.27 114.38 113.91 3kxs h ARG 112 Ca 0.00 0.00 0.05 0.00 -0.81 0.00 0.00 59.98 59.22 3kxs h ARG 112 Cb 0.00 0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 29.51 3kxs h ARG 112 CO 0.00 -0.01 0.07 0.93 -1.51 0.00 0.00 179.97 179.44 3kxs h GLU 113 N -0.02 0.18 -0.68 0.20 5.08 -1.93 -0.31 114.58 117.10 3kxs h GLU 113 Ca 0.28 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.61 3kxs h GLU 113 Cb 0.46 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.63 3kxs h GLU 113 CO -0.63 0.12 0.34 1.15 -1.00 0.00 0.00 179.01 178.99 3kxs h THR 114 N 0.19 1.21 -0.06 1.13 2.02 -1.66 -0.49 112.91 115.25 3kxs h THR 114 Ca 0.17 -0.58 -0.05 0.00 0.77 0.00 0.00 66.41 66.72 3kxs h THR 114 Cb 0.19 0.33 0.00 0.00 -1.74 0.00 0.00 68.15 66.94 3kxs h THR 114 CO -0.22 0.25 -0.14 0.58 0.37 0.00 0.00 175.52 176.35 3kxs h VAL 115 N 0.95 1.43 -0.42 3.16 2.07 -0.87 -1.91 116.25 120.66 3kxs h VAL 115 Ca 0.24 -1.50 0.08 0.00 0.82 0.00 0.00 66.70 66.34 3kxs h VAL 115 Cb 0.08 2.27 -0.08 0.00 -1.52 0.00 0.00 31.29 32.04 3kxs h VAL 115 CO -0.03 0.42 -0.09 -0.07 0.02 0.00 0.00 177.57 177.81 3kxs h LEU 116 N -0.31 -0.37 -1.55 2.57 3.38 -0.96 0.97 115.31 119.04 3kxs h LEU 116 Ca -0.00 0.12 -0.05 0.00 0.09 0.00 0.00 57.88 58.04 3kxs h LEU 116 Cb 0.75 0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 3kxs h LEU 116 CO 0.03 -0.13 -0.23 -0.33 0.09 0.00 0.00 178.44 177.87 3kxs h GLU 117 N 0.01 0.00 -0.21 1.13 5.08 -1.11 -0.95 114.58 118.53 3kxs h GLU 117 Ca 0.20 0.00 -0.15 0.00 -1.00 0.00 0.00 59.36 58.42 3kxs h GLU 117 Cb 0.31 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.56 3kxs h GLU 117 CO -0.43 0.23 -0.44 -0.92 -1.00 0.00 0.00 179.01 176.45 3kxs h TYR 118 N 0.00 0.86 -0.76 4.33 3.20 -0.42 -0.96 116.97 123.22 3kxs h TYR 118 Ca -0.00 -0.32 0.03 0.00 3.14 0.00 0.00 58.73 61.58 3kxs h TYR 118 Cb 0.41 -0.16 -0.04 0.00 1.54 0.00 0.00 36.73 38.48 3kxs h TYR 118 CO 0.00 1.09 0.50 -0.07 -1.64 0.00 0.00 178.16 178.05 3kxs h LEU 119 N 0.38 0.82 0.27 2.82 3.38 -0.25 0.80 115.31 123.54 3kxs h LEU 119 Ca 0.00 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 3kxs h LEU 119 Cb 1.05 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.61 3kxs h LEU 119 CO 0.10 0.57 -0.13 0.58 0.09 0.00 0.00 178.44 179.65 3kxs h VAL 120 N 0.96 0.53 -0.85 1.22 2.07 -1.09 -2.08 116.25 117.02 3kxs h VAL 120 Ca 0.30 -0.86 0.20 0.00 0.82 0.00 0.00 66.70 67.15 3kxs h VAL 120 Cb 0.01 0.87 -0.15 0.00 -1.52 0.00 0.00 31.29 30.49 3kxs h VAL 120 CO -0.08 0.13 -0.05 0.28 0.02 0.00 0.00 177.57 177.87 3kxs h SER 121 N -0.95 -0.50 -0.53 0.57 0.02 -1.08 0.16 113.55 111.25 3kxs h SER 121 Ca -0.04 0.23 -0.08 0.00 -0.84 0.00 0.00 61.79 61.07 3kxs h SER 121 Cb 0.49 0.43 -0.02 0.00 0.14 0.00 0.00 62.40 63.44 3kxs h SER 121 CO 0.06 -0.25 0.04 0.15 -1.14 0.00 0.00 176.83 175.69 3kxs h PHE 122 N 0.05 1.02 -0.05 3.45 3.04 -0.87 -1.59 116.94 121.99 3kxs h PHE 122 Ca 0.46 -0.15 -0.00 0.00 3.98 0.00 0.00 57.97 62.26 3kxs h PHE 122 Cb 0.83 -0.28 -0.00 0.00 2.56 0.00 0.00 35.95 39.06 3kxs h PHE 122 CO -0.51 0.90 0.03 0.78 -2.02 0.00 0.00 178.31 177.48 3kxs h GLY 123 N 1.01 0.08 0.48 2.40 0.00 -0.02 0.28 103.07 107.29 3kxs h GLY 123 Ca 0.17 -0.03 0.02 0.00 0.00 0.00 0.00 47.33 47.49 3kxs h GLY 123 CO 0.02 0.03 -0.29 -2.08 0.00 0.00 0.00 176.54 174.23 3kxs h VAL 124 N -0.01 0.37 -0.08 4.60 2.07 -0.92 -3.05 116.25 119.23 3kxs h VAL 124 Ca 0.02 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.57 3kxs h VAL 124 Cb 0.08 0.37 -0.06 0.00 -1.52 0.00 0.00 31.29 30.17 3kxs h VAL 124 CO -0.00 0.00 -0.43 -0.25 0.02 0.00 0.00 177.57 176.91 3kxs h TRP 125 N -0.50 -1.22 0.00 1.57 7.01 -1.14 -1.17 115.95 120.51 3kxs h TRP 125 Ca 0.03 0.04 0.00 0.00 2.11 0.00 0.00 58.89 61.08 3kxs h TRP 125 Cb 0.53 0.55 0.00 0.00 -2.10 0.00 0.00 29.16 28.14 3kxs h TRP 125 CO -0.27 -0.49 0.00 1.51 -2.79 0.00 0.00 178.44 176.41 3kxs n ILE 126 N -5.44 0.00 -0.42 2.65 0.13 0.97 -1.70 119.36 115.54 3kxs n ILE 126 Ca -0.05 0.00 0.00 0.00 -1.10 0.00 0.00 62.75 61.60 3kxs n ILE 126 Cb 0.37 -0.88 0.00 0.00 -0.84 0.00 0.00 39.64 38.28 3kxs n ILE 126 CO 0.00 0.00 0.00 0.54 2.80 0.00 0.00 176.55 179.89 3kxs n ARG 127 N -0.91 0.63 -1.63 9.51 1.74 -0.93 -5.02 116.66 120.05 3kxs n ARG 127 Ca 0.01 -0.07 -0.34 0.00 -0.77 0.00 0.00 57.85 56.68 3kxs n ARG 127 Cb 0.01 -0.40 0.07 0.00 -1.02 0.00 0.00 32.46 31.11 3kxs n ARG 127 CO 0.00 0.00 0.00 0.99 -1.52 0.00 0.00 177.63 177.10 3kxs s THR 128 N -0.11 2.61 0.13 0.55 2.01 -0.49 -4.93 115.64 115.41 3kxs s THR 128 Ca 0.00 0.31 -0.32 0.00 0.31 0.00 0.00 61.69 61.99 3kxs s THR 128 Cb 0.00 -2.90 -0.12 0.00 0.01 0.00 0.00 72.50 69.49 3kxs s THR 128 CO 0.00 -0.15 1.76 -2.65 -0.69 0.00 0.00 174.62 172.89 3kxs n PRO 129 N -2.42 2.59 0.20 4.92 -0.02 -1.26 -4.70 135.00 134.31 3kxs n PRO 129 Ca 0.13 0.94 0.15 0.00 -2.02 0.00 0.00 63.50 62.69 3kxs n PRO 129 Cb 0.51 -2.79 0.56 0.00 -0.02 0.00 0.00 33.50 31.76 3kxs n PRO 129 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 3kxs h PRO 130 N 7.57 0.00 0.00 0.52 0.11 -1.92 1.87 132.00 140.14 3kxs h PRO 130 Ca -0.45 0.00 -0.12 0.00 0.11 0.00 0.00 66.00 65.54 3kxs h PRO 130 Cb 1.23 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.32 3kxs h PRO 130 CO 0.94 0.00 -0.55 0.00 -0.21 0.00 0.00 178.00 178.18 3kxs h ALA 131 N 0.95 0.93 0.02 -0.75 0.00 -2.02 -3.30 119.26 115.08 3kxs h ALA 131 Ca 0.12 -0.50 -0.37 0.00 0.00 0.00 0.00 54.91 54.16 3kxs h ALA 131 Cb 1.40 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 19.04 3kxs h ALA 131 CO -0.00 0.69 -2.29 0.00 0.00 0.00 0.00 179.25 177.65 3kxs n ALA 132 N -2.36 1.40 -1.21 0.00 0.00 0.60 -4.95 120.51 113.98 3kxs n ALA 132 Ca -0.01 -1.08 -0.47 0.00 0.00 0.00 0.00 53.44 51.88 3kxs n ALA 132 Cb 0.60 -0.30 -0.06 0.00 0.00 0.00 0.00 19.45 19.69 3kxs n ALA 132 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kxs n ARG 133 N -3.07 0.00 -1.68 0.00 1.74 0.57 -4.77 116.66 109.44 3kxs n ARG 133 Ca -0.36 0.00 -0.52 0.00 -0.77 0.00 0.00 57.85 56.21 3kxs n ARG 133 Cb 1.07 -1.20 -0.06 0.00 -1.02 0.00 0.00 32.46 31.25 3kxs n ARG 133 CO 0.00 0.00 0.00 -2.30 -1.52 0.00 0.00 177.63 173.81 3kxs n PRO 134 N 1.20 1.72 0.29 5.56 -0.02 -1.26 -4.76 135.00 137.73 3kxs n PRO 134 Ca 0.16 0.63 0.19 0.00 -2.02 0.00 0.00 63.50 62.46 3kxs n PRO 134 Cb 0.07 -2.39 0.98 0.00 -0.02 0.00 0.00 33.50 32.14 3kxs n PRO 134 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 3kxs h PRO 135 N 7.83 0.00 -5.04 0.52 0.13 -1.94 -3.37 132.00 130.13 3kxs h PRO 135 Ca -0.47 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.02 3kxs h PRO 135 Cb 1.29 0.00 -0.16 0.00 0.13 0.00 0.00 31.00 32.26 3kxs h PRO 135 CO 0.93 0.00 -0.32 0.54 -0.23 0.00 0.00 178.00 178.92 3kxs s ASN 136 N -5.34 6.17 0.75 1.44 4.22 -1.26 -5.08 114.94 115.84 3kxs s ASN 136 Ca -0.05 0.09 -0.15 0.00 -2.14 0.00 0.00 52.86 50.61 3kxs s ASN 136 Cb 0.13 -2.18 0.00 0.00 1.28 0.00 0.00 41.25 40.48 3kxs s ASN 136 CO 0.44 -0.18 0.79 0.00 -2.04 0.00 0.00 177.10 176.11 3kxs n ALA 137 N 5.27 -0.89 -1.23 3.54 0.00 -1.26 -4.93 120.51 121.01 3kxs n ALA 137 Ca -0.10 -0.26 -0.33 0.00 0.00 0.00 0.00 53.44 52.75 3kxs n ALA 137 Cb 0.51 -2.01 0.10 0.00 0.00 0.00 0.00 19.45 18.05 3kxs n ALA 137 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3kxs s PRO 138 N -3.25 2.03 -0.11 0.00 0.04 -1.26 -5.02 135.00 127.43 3kxs s PRO 138 Ca 0.69 1.58 -0.05 0.00 0.04 0.00 0.00 61.00 63.26 3kxs s PRO 138 Cb -0.33 -1.84 -0.04 0.00 0.04 0.00 0.00 34.50 32.34 3kxs s PRO 138 CO 0.55 -1.88 0.08 0.42 0.04 0.00 0.00 177.00 176.21 3kxs s ILE 139 N -2.30 5.01 -0.45 0.56 1.01 -1.26 -5.01 121.20 118.76 3kxs s ILE 139 Ca 0.70 0.02 -0.15 0.00 0.00 0.00 0.00 60.65 61.22 3kxs s ILE 139 Cb -0.25 -3.16 0.06 0.00 0.01 0.00 0.00 42.46 39.12 3kxs s ILE 139 CO 0.49 0.61 0.36 -0.22 0.00 0.00 0.00 174.94 176.17 3kxs s LEU 140 N -0.92 5.43 -0.48 2.97 0.20 -1.26 -4.94 118.68 119.68 3kxs s LEU 140 Ca 0.14 -1.19 0.06 0.00 0.69 0.00 0.00 54.13 53.83 3kxs s LEU 140 Cb -0.12 -2.16 0.23 0.00 -0.43 0.00 0.00 46.19 43.71 3kxs s LEU 140 CO 0.03 -0.58 0.79 -0.24 -0.29 0.00 0.00 176.35 176.06 3kxs n SER 141 N 5.17 -2.51 0.00 3.68 2.88 -1.26 -5.18 113.62 116.41 3kxs n SER 141 Ca -0.12 -3.11 0.00 0.00 -1.33 0.00 0.00 58.87 54.31 3kxs n SER 141 Cb 0.45 1.39 0.00 0.00 -0.75 0.00 0.00 64.21 65.30 3kxs n SER 141 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22