#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 4.30 -0.18 3.17 2.15 -1.26 -5.09 116.67 119.76 3kxs s ASP 2 Ca 0.00 -2.36 -0.09 0.00 0.43 0.00 0.00 52.55 50.53 3kxs s ASP 2 Cb 0.00 -1.37 -0.05 0.00 -0.30 0.00 0.00 42.92 41.20 3kxs s ASP 2 CO 0.00 -0.33 0.12 -0.63 -0.17 0.00 0.00 175.17 174.17 3kxs s ILE 3 N 0.64 5.36 -0.29 4.11 -1.09 -1.26 -5.07 121.20 123.60 3kxs s ILE 3 Ca 0.14 0.17 -0.08 0.00 -2.23 0.00 0.00 60.65 58.64 3kxs s ILE 3 Cb -0.21 -3.42 -0.01 0.00 -1.58 0.00 0.00 42.46 37.23 3kxs s ILE 3 CO -0.08 0.47 0.11 -0.62 -1.23 0.00 0.00 174.94 173.60 3kxs s ASP 4 N 0.12 5.34 0.62 3.58 -1.08 -1.26 -4.98 116.67 119.01 3kxs s ASP 4 Ca 0.09 -0.48 0.41 0.00 -0.52 0.00 0.00 52.55 52.05 3kxs s ASP 4 Cb -0.11 -1.95 2.04 0.00 -1.46 0.00 0.00 42.92 41.43 3kxs s ASP 4 CO -0.01 -0.15 2.23 1.55 0.52 0.00 0.00 175.17 179.31 3kxs h PRO 5 N 8.29 0.00 0.00 4.34 0.13 -1.97 -1.84 132.00 140.95 3kxs h PRO 5 Ca -0.34 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 3kxs h PRO 5 Cb 1.15 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.28 3kxs h PRO 5 CO 0.60 0.00 -0.50 0.66 -0.23 0.00 0.00 178.00 178.53 3kxs n TYR 6 N -3.09 0.45 -0.15 1.56 4.02 -1.26 -4.57 117.16 114.12 3kxs n TYR 6 Ca -0.02 0.13 -0.10 0.00 -0.01 0.00 0.00 57.90 57.91 3kxs n TYR 6 Cb 0.16 -0.60 -0.01 0.00 -0.02 0.00 0.00 39.34 38.87 3kxs n TYR 6 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 3kxs h LYS 7 N 0.00 0.72 0.00 -0.72 3.64 -1.18 0.36 116.57 119.39 3kxs h LYS 7 Ca 0.00 -0.21 0.00 0.00 -1.27 0.00 0.00 60.65 59.17 3kxs h LYS 7 Cb 0.68 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.42 3kxs h LYS 7 CO 0.00 0.77 0.00 -0.85 -2.27 0.00 0.00 179.45 177.10 3kxs n GLU 8 N -4.46 0.10 -0.18 1.90 0.28 -1.26 -1.88 120.64 115.14 3kxs n GLU 8 Ca -0.00 0.20 0.10 0.00 -0.16 0.00 0.00 57.16 57.30 3kxs n GLU 8 Cb 0.26 -1.50 0.19 0.00 1.43 0.00 0.00 31.44 31.82 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 -1.40 0.47 -0.81 -1.84 3.72 0.00 -4.96 117.46 112.65 3kxs n PHE 9 Ca 0.05 -0.28 0.00 0.00 -0.05 0.00 0.00 57.45 57.17 3kxs n PHE 9 Cb 0.14 -0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.68 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 1.24 0.68 0.38 1.37 0.00 -0.79 -5.04 105.19 103.03 3kxs n GLY 10 Ca 0.17 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.16 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 0.42 0.05 -2.76 4.61 0.00 -0.51 -5.00 120.51 117.32 3kxs n ALA 11 Ca 0.00 -0.24 -0.10 0.00 0.00 0.00 0.00 53.44 53.11 3kxs n ALA 11 Cb 0.00 0.13 -0.07 0.00 0.00 0.00 0.00 19.45 19.51 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 -1.16 0.06 0.34 0.00 -4.23 -1.26 -2.86 115.64 106.53 3kxs s THR 12 Ca 0.00 -1.37 0.04 0.00 -1.18 0.00 0.00 61.69 59.18 3kxs s THR 12 Cb -0.00 -1.87 0.18 0.00 1.34 0.00 0.00 72.50 72.15 3kxs s THR 12 CO 0.00 -0.26 1.90 1.62 -0.54 0.00 0.00 174.62 177.34 3kxs h VAL 13 N 2.51 1.18 -0.32 2.29 3.04 -1.95 -2.53 116.25 120.48 3kxs h VAL 13 Ca -0.31 -0.68 -0.09 0.00 -1.01 0.00 0.00 66.70 64.60 3kxs h VAL 13 Cb 1.23 0.84 -0.02 0.00 -2.01 0.00 0.00 31.29 31.34 3kxs h VAL 13 CO 0.47 0.24 -0.19 -0.33 -1.01 0.00 0.00 177.57 176.76 3kxs h GLU 14 N 0.54 0.58 -0.59 4.17 3.07 -1.97 0.49 114.58 120.86 3kxs h GLU 14 Ca 0.12 -0.20 -0.00 0.00 -0.50 0.00 0.00 59.36 58.78 3kxs h GLU 14 Cb 0.26 -0.04 -0.03 0.00 -0.84 0.00 0.00 28.75 28.09 3kxs h GLU 14 CO 0.00 0.74 0.35 1.25 -1.40 0.00 0.00 179.01 179.95 3kxs h LEU 15 N 0.52 0.71 -0.41 1.33 5.85 -1.82 -2.38 115.31 119.12 3kxs h LEU 15 Ca 0.08 -0.06 -0.12 0.00 0.84 0.00 0.00 57.88 58.62 3kxs h LEU 15 Cb 0.62 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 41.45 3kxs h LEU 15 CO 0.04 0.56 -0.56 -0.07 -0.34 0.00 0.00 178.44 178.08 3kxs h LEU 16 N 0.80 0.00 -0.44 2.25 4.07 -1.29 -3.32 115.31 117.38 3kxs h LEU 16 Ca 0.21 0.00 -0.17 0.00 0.08 0.00 0.00 57.88 58.00 3kxs h LEU 16 Cb -0.02 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.71 3kxs h LEU 16 CO -0.04 0.56 -0.78 0.28 -1.08 0.00 0.00 178.44 177.38 3kxs h SER 17 N 0.00 0.11 -3.97 -0.43 0.02 -0.51 -3.39 113.55 105.38 3kxs h SER 17 Ca -0.01 -0.08 -0.49 0.00 -0.84 0.00 0.00 61.79 60.37 3kxs h SER 17 Cb 1.25 -0.03 0.19 0.00 0.14 0.00 0.00 62.40 63.95 3kxs h SER 17 CO 0.07 0.84 0.17 0.12 -1.14 0.00 0.00 176.83 176.89 3kxs s PHE 18 N -3.31 1.65 0.00 3.45 5.36 -0.93 -4.70 117.98 119.51 3kxs s PHE 18 Ca -0.02 1.56 0.00 0.00 -0.96 0.00 0.00 56.93 57.52 3kxs s PHE 18 Cb 0.11 -3.24 0.00 0.00 -0.34 0.00 0.00 43.02 39.55 3kxs s PHE 18 CO 0.80 -3.02 0.00 -0.11 -1.46 0.00 0.00 175.22 171.42 3kxs n LEU 19 N -4.36 -0.48 -4.76 6.12 7.94 -1.26 -4.94 117.00 115.26 3kxs n LEU 19 Ca 0.09 0.00 -0.38 0.00 -1.11 0.00 0.00 56.01 54.61 3kxs n LEU 19 Cb 0.53 -0.24 0.03 0.00 0.53 0.00 0.00 43.42 44.27 3kxs n LEU 19 CO 0.52 0.00 0.93 -2.16 -1.11 0.00 0.00 177.39 175.58 3kxs s PRO 20 N -1.45 3.28 0.23 1.96 0.04 -1.26 -4.90 135.00 132.90 3kxs s PRO 20 Ca 0.00 2.09 -0.13 0.00 0.04 0.00 0.00 61.00 63.00 3kxs s PRO 20 Cb 0.00 -2.27 0.28 0.00 0.04 0.00 0.00 34.50 32.55 3kxs s PRO 20 CO 0.00 -1.03 1.60 0.77 0.04 0.00 0.00 177.00 178.38 3kxs h SER 21 N 1.57 -0.77 0.34 6.66 0.02 -1.94 -1.74 113.55 117.69 3kxs h SER 21 Ca -0.50 0.23 0.00 0.00 -0.84 0.00 0.00 61.79 60.67 3kxs h SER 21 Cb 1.29 0.48 0.00 0.00 0.14 0.00 0.00 62.40 64.31 3kxs h SER 21 CO 0.58 -0.25 0.00 -0.90 -1.14 0.00 0.00 176.83 175.11 3kxs n ASP 22 N -5.49 0.00 0.19 3.07 5.68 -1.26 -2.43 116.55 116.31 3kxs n ASP 22 Ca 0.09 0.15 0.03 0.00 -0.50 0.00 0.00 54.79 54.56 3kxs n ASP 22 Cb 0.38 -0.33 0.36 0.00 -1.14 0.00 0.00 41.12 40.39 3kxs n ASP 22 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 3kxs h PHE 23 N 0.00 0.00 -3.37 2.11 3.04 -1.67 -3.44 116.94 113.61 3kxs h PHE 23 Ca 0.00 0.00 -0.55 0.00 3.98 0.00 0.00 57.97 61.40 3kxs h PHE 23 Cb 0.17 0.00 -0.04 0.00 2.56 0.00 0.00 35.95 38.64 3kxs h PHE 23 CO 0.00 0.37 0.05 -0.06 -2.02 0.00 0.00 178.31 176.65 3kxs s PHE 24 N -4.15 3.81 1.01 0.41 0.40 -1.02 -5.06 117.98 113.38 3kxs s PHE 24 Ca -0.03 1.39 -0.12 0.00 -0.60 0.00 0.00 56.93 57.58 3kxs s PHE 24 Cb 0.14 -2.59 0.19 0.00 0.51 0.00 0.00 43.02 41.28 3kxs s PHE 24 CO 0.72 0.53 1.08 -2.14 0.70 0.00 0.00 175.22 176.11 3kxs s PRO 25 N -1.26 0.33 1.00 0.24 0.02 -1.26 -5.00 135.00 129.08 3kxs s PRO 25 Ca 0.33 1.00 -0.12 0.00 0.02 0.00 0.00 61.00 62.23 3kxs s PRO 25 Cb -0.20 -1.69 0.19 0.00 0.02 0.00 0.00 34.50 32.82 3kxs s PRO 25 CO 0.22 -2.92 1.08 -1.54 -0.33 0.00 0.00 177.00 173.50 3kxs s SER 26 N -2.90 2.45 0.08 2.53 1.04 -1.26 -4.84 113.70 110.81 3kxs s SER 26 Ca 0.66 1.50 -0.31 0.00 0.48 0.00 0.00 55.95 58.28 3kxs s SER 26 Cb -0.22 -2.18 -0.16 0.00 0.10 0.00 0.00 66.02 63.56 3kxs s SER 26 CO 0.60 -3.28 1.63 0.58 0.98 0.00 0.00 173.24 173.75 3kxs h VAL 27 N -1.99 0.36 -0.95 5.02 2.07 -1.93 -2.12 116.25 116.72 3kxs h VAL 27 Ca -0.54 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.10 3kxs h VAL 27 Cb 1.31 0.36 -0.13 0.00 -1.52 0.00 0.00 31.29 31.30 3kxs h VAL 27 CO 0.53 0.00 -0.46 -1.14 0.02 0.00 0.00 177.57 176.52 3kxs n ARG 28 N -5.45 -0.31 -0.35 1.57 0.63 -1.26 -0.43 116.66 111.06 3kxs n ARG 28 Ca -0.12 1.45 -0.01 0.00 -0.92 0.00 0.00 57.85 58.25 3kxs n ARG 28 Cb 0.34 -2.14 0.12 0.00 0.45 0.00 0.00 32.46 31.23 3kxs n ARG 28 CO 0.00 0.00 0.00 -0.44 -2.51 0.00 0.00 177.63 174.68 3kxs h ASP 29 N 0.00 1.03 -0.56 6.15 5.19 -1.93 -1.49 116.42 124.81 3kxs h ASP 29 Ca 0.25 -0.01 -0.10 0.00 -0.62 0.00 0.00 57.03 56.55 3kxs h ASP 29 Cb 0.49 -0.24 -0.02 0.00 0.18 0.00 0.00 39.33 39.74 3kxs h ASP 29 CO -0.92 0.71 -0.02 -0.07 -3.12 0.00 0.00 179.24 175.82 3kxs h LEU 30 N 1.20 1.00 0.12 1.55 3.38 -0.04 -2.23 115.31 120.28 3kxs h LEU 30 Ca 0.37 -0.29 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 3kxs h LEU 30 Cb -0.02 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.46 3kxs h LEU 30 CO -0.11 1.06 -0.06 -0.07 0.09 0.00 0.00 178.44 179.35 3kxs h LEU 31 N 0.93 -0.13 -0.79 1.67 3.38 -0.40 -1.38 115.31 118.58 3kxs h LEU 31 Ca 0.16 -0.02 0.19 0.00 0.09 0.00 0.00 57.88 58.30 3kxs h LEU 31 Cb 0.57 0.03 -0.12 0.00 0.09 0.00 0.00 40.66 41.23 3kxs h LEU 31 CO 0.03 -0.07 0.18 0.44 0.09 0.00 0.00 178.44 179.11 3kxs h ASP 32 N -0.18 -0.02 -0.67 -0.43 3.32 -1.14 0.34 116.42 117.63 3kxs h ASP 32 Ca -0.02 0.17 -0.07 0.00 0.02 0.00 0.00 57.03 57.14 3kxs h ASP 32 Cb 0.14 0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.90 3kxs h ASP 32 CO 0.03 -0.09 0.17 0.74 -1.72 0.00 0.00 179.24 178.37 3kxs h THR 33 N 0.24 1.26 -0.43 0.35 2.02 -1.17 0.11 112.91 115.29 3kxs h THR 33 Ca 0.46 -0.95 -0.06 0.00 0.77 0.00 0.00 66.41 66.64 3kxs h THR 33 Cb 0.85 0.55 -0.02 0.00 -1.74 0.00 0.00 68.15 67.79 3kxs h THR 33 CO -0.58 0.36 0.04 0.00 0.37 0.00 0.00 175.52 175.71 3kxs h ALA 34 N 1.14 0.57 0.00 6.16 0.00 0.48 -0.37 119.26 127.24 3kxs h ALA 34 Ca 0.22 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 3kxs h ALA 34 Cb 0.36 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 3kxs h ALA 34 CO 0.00 0.32 -0.27 0.00 0.00 0.00 0.00 179.25 179.30 3kxs h ALA 35 N 0.92 1.10 0.00 0.00 0.00 -0.39 -1.44 119.26 119.45 3kxs h ALA 35 Ca 0.13 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.79 3kxs h ALA 35 Cb 0.43 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.18 3kxs h ALA 35 CO 0.01 0.34 -1.20 0.00 0.00 0.00 0.00 179.25 178.40 3kxs n ALA 36 N -2.29 2.72 0.03 0.00 0.00 0.38 -3.82 120.51 117.54 3kxs n ALA 36 Ca -0.01 -0.32 0.02 0.00 0.00 0.00 0.00 53.44 53.14 3kxs n ALA 36 Cb 0.41 -1.02 -0.03 0.00 0.00 0.00 0.00 19.45 18.81 3kxs n ALA 36 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3kxs n LEU 37 N -2.46 0.03 0.00 0.00 4.32 -0.19 -4.85 117.00 113.84 3kxs n LEU 37 Ca -0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 56.01 55.91 3kxs n LEU 37 Cb 0.53 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.33 3kxs n LEU 37 CO 0.41 0.01 0.11 -1.22 -1.22 0.00 0.00 177.39 175.48 3kxs n TYR 38 N -1.57 0.00 -0.30 -1.77 4.01 -0.60 -4.83 117.16 112.10 3kxs n TYR 38 Ca -0.01 0.00 0.11 0.00 -0.16 0.00 0.00 57.90 57.85 3kxs n TYR 38 Cb 0.11 0.01 0.25 0.00 -0.31 0.00 0.00 39.34 39.40 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 0.11 0.87 -0.72 2.43 -1.50 -1.53 114.38 114.05 3kxs h ARG 39 Ca 0.00 -0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 3kxs h ARG 39 Cb 0.74 -0.03 0.01 0.00 -0.42 0.00 0.00 29.97 30.28 3kxs h ARG 39 CO 0.00 0.07 -0.42 -0.44 -1.51 0.00 0.00 179.97 177.67 3kxs h ASP 40 N 0.12 -0.99 -0.95 -3.80 3.32 -1.90 -0.24 116.42 111.98 3kxs h ASP 40 Ca 0.53 0.03 0.20 0.00 0.02 0.00 0.00 57.03 57.81 3kxs h ASP 40 Cb 1.05 0.26 -0.08 0.00 0.22 0.00 0.00 39.33 40.77 3kxs h ASP 40 CO -0.74 -0.69 0.61 0.00 -1.72 0.00 0.00 179.24 176.71 3kxs h ALA 41 N -1.11 2.06 0.04 3.45 0.00 -1.87 -1.18 119.26 120.65 3kxs h ALA 41 Ca -0.12 0.04 -0.15 0.00 0.00 0.00 0.00 54.91 54.68 3kxs h ALA 41 Cb 0.90 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.67 3kxs h ALA 41 CO 0.20 -0.38 -0.61 -0.07 0.00 0.00 0.00 179.25 178.39 3kxs h LEU 42 N 0.51 0.47 -0.10 0.00 3.38 -0.53 -3.14 115.31 115.90 3kxs h LEU 42 Ca 0.51 -0.82 0.00 0.00 0.09 0.00 0.00 57.88 57.66 3kxs h LEU 42 Cb 1.12 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.73 3kxs h LEU 42 CO -0.24 1.24 -0.04 -0.62 0.09 0.00 0.00 178.44 178.87 3kxs n GLU 43 N -4.23 0.65 -0.94 1.13 1.02 -0.17 -4.93 120.64 113.17 3kxs n GLU 43 Ca -0.11 -0.10 -0.29 0.00 -0.02 0.00 0.00 57.16 56.63 3kxs n GLU 43 Cb 0.69 -1.50 0.25 0.00 -0.02 0.00 0.00 31.44 30.86 3kxs n GLU 43 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 3kxs n SER 44 N -1.08 -2.25 -1.40 1.62 3.41 -0.46 -4.96 113.62 108.49 3kxs n SER 44 Ca 0.16 -1.12 0.09 0.00 -0.26 0.00 0.00 58.87 57.74 3kxs n SER 44 Cb 0.23 -0.97 0.32 0.00 -0.26 0.00 0.00 64.21 63.52 3kxs n SER 44 CO 0.00 0.00 0.00 -0.81 -0.16 0.00 0.00 175.04 174.07 3kxs n PRO 45 N -4.84 3.21 -4.82 4.33 -0.04 -1.26 -4.94 135.00 126.64 3kxs n PRO 45 Ca 0.15 -2.53 -0.33 0.00 -0.04 0.00 0.00 63.50 60.75 3kxs n PRO 45 Cb 0.57 -1.75 -0.13 0.00 -0.04 0.00 0.00 33.50 32.16 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 -1.62 2.68 -1.05 0.54 0.41 -1.26 -5.01 118.70 113.39 3kxs s GLU 46 Ca 0.46 -0.66 -0.11 0.00 -0.41 0.00 0.00 54.97 54.24 3kxs s GLU 46 Cb 0.28 -2.46 -0.07 0.00 -1.78 0.00 0.00 34.13 30.09 3kxs s GLU 46 CO 0.25 0.57 2.21 0.72 -0.49 0.00 0.00 175.26 178.52 3kxs n HIS 47 N 2.46 1.86 -0.43 1.61 8.25 -1.26 -4.74 115.22 122.98 3kxs n HIS 47 Ca -0.17 -2.20 0.35 0.00 -0.26 0.00 0.00 57.72 55.43 3kxs n HIS 47 Cb 0.52 -1.90 0.57 0.00 1.12 0.00 0.00 29.99 30.31 3kxs n HIS 47 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3kxs s SER 49 N -4.22 -0.31 0.55 0.00 1.04 -1.26 -5.01 113.70 104.49 3kxs s SER 49 Ca -0.05 -0.02 0.25 0.00 0.48 0.00 0.00 55.95 56.61 3kxs s SER 49 Cb 0.24 0.33 1.44 0.00 0.10 0.00 0.00 66.02 68.13 3kxs s SER 49 CO 0.67 -0.54 2.02 -0.65 0.98 0.00 0.00 173.24 175.72 3kxs h PRO 50 N 2.00 0.00 -0.77 4.02 0.11 -2.00 -0.37 132.00 134.99 3kxs h PRO 50 Ca -0.20 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.88 3kxs h PRO 50 Cb 1.22 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.30 3kxs h PRO 50 CO 0.29 0.00 0.33 0.45 -0.21 0.00 0.00 178.00 178.86 3kxs h HIS 51 N 0.00 1.15 -0.17 0.65 3.86 -1.95 0.29 115.15 118.98 3kxs h HIS 51 Ca 0.19 -0.07 -0.07 0.00 -1.16 0.00 0.00 60.37 59.26 3kxs h HIS 51 Cb 0.82 -0.35 -0.00 0.00 1.06 0.00 0.00 27.41 28.94 3kxs h HIS 51 CO 0.00 0.86 -0.16 0.45 0.86 0.00 0.00 177.93 179.94 3kxs h HIS 52 N 1.11 0.49 -0.30 2.45 3.86 -1.46 0.16 115.15 121.46 3kxs h HIS 52 Ca 0.26 -0.15 0.05 0.00 -1.16 0.00 0.00 60.37 59.37 3kxs h HIS 52 Cb 0.18 -0.10 -0.04 0.00 1.06 0.00 0.00 27.41 28.50 3kxs h HIS 52 CO 0.02 0.78 0.02 1.15 0.86 0.00 0.00 177.93 180.76 3kxs h THR 53 N 0.06 0.81 -0.48 2.45 2.02 -1.24 0.36 112.91 116.88 3kxs h THR 53 Ca 0.03 -0.04 -0.04 0.00 0.77 0.00 0.00 66.41 67.13 3kxs h THR 53 Cb 0.70 0.68 -0.02 0.00 -1.74 0.00 0.00 68.15 67.77 3kxs h THR 53 CO 0.04 0.02 0.16 0.00 0.37 0.00 0.00 175.52 176.11 3kxs h ALA 54 N 1.24 0.63 -0.59 6.16 0.00 -0.79 -2.64 119.26 123.27 3kxs h ALA 54 Ca 0.14 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 54.88 3kxs h ALA 54 Cb 0.17 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 3kxs h ALA 54 CO -0.22 0.27 0.39 1.25 0.00 0.00 0.00 179.25 180.94 3kxs h LEU 55 N 0.64 0.67 -0.59 0.00 5.85 -0.23 -0.06 115.31 121.60 3kxs h LEU 55 Ca 0.16 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.92 3kxs h LEU 55 Cb 0.25 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.06 3kxs h LEU 55 CO -0.01 0.49 0.30 0.03 -0.34 0.00 0.00 178.44 178.92 3kxs h ARG 56 N 0.80 0.56 -0.35 1.25 3.08 -0.21 -1.59 114.38 117.91 3kxs h ARG 56 Ca 0.22 -0.03 -0.06 0.00 0.07 0.00 0.00 59.98 60.18 3kxs h ARG 56 Cb -0.09 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 29.83 3kxs h ARG 56 CO -0.05 0.37 -0.00 1.96 -1.07 0.00 0.00 179.97 181.18 3kxs h GLN 57 N 0.57 0.62 -0.86 0.04 1.08 -0.96 -2.48 115.11 113.12 3kxs h GLN 57 Ca 0.27 -0.20 -0.03 0.00 -1.45 0.00 0.00 58.65 57.24 3kxs h GLN 57 Cb 0.19 -0.06 -0.04 0.00 -0.05 0.00 0.00 27.48 27.52 3kxs h GLN 57 CO -0.19 0.74 0.42 0.00 -0.95 0.00 0.00 178.83 178.85 3kxs h ALA 58 N 0.86 1.12 -0.28 3.87 0.00 -0.64 0.67 119.26 124.86 3kxs h ALA 58 Ca 0.10 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 3kxs h ALA 58 Cb 0.46 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3kxs h ALA 58 CO 0.02 0.67 0.15 0.82 0.00 0.00 0.00 179.25 180.91 3kxs h ILE 59 N 1.23 1.13 -0.34 0.00 2.04 -1.25 0.33 117.51 120.64 3kxs h ILE 59 Ca 0.30 -0.36 -0.12 0.00 1.00 0.00 0.00 64.86 65.67 3kxs h ILE 59 Cb 0.11 0.86 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 3kxs h ILE 59 CO -0.04 0.13 -0.27 -0.07 0.00 0.00 0.00 178.15 177.90 3kxs h LEU 60 N 0.34 0.73 -0.48 1.44 3.38 -0.91 -2.32 115.31 117.49 3kxs h LEU 60 Ca 0.10 -0.28 0.04 0.00 0.09 0.00 0.00 57.88 57.82 3kxs h LEU 60 Cb 0.08 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.59 3kxs h LEU 60 CO -0.01 0.97 0.25 0.00 0.09 0.00 0.00 178.44 179.74 3kxs h TRP 62 N 0.50 0.98 -0.64 0.00 2.91 0.14 -0.57 115.95 119.27 3kxs h TRP 62 Ca 0.20 0.02 0.13 0.00 1.13 0.00 0.00 58.89 60.38 3kxs h TRP 62 Cb 0.09 -0.33 -0.12 0.00 -0.51 0.00 0.00 29.16 28.29 3kxs h TRP 62 CO -0.09 0.56 -0.19 0.78 -1.03 0.00 0.00 178.44 178.47 3kxs h GLY 63 N 1.01 0.38 1.09 2.65 0.00 -0.88 0.32 103.07 107.65 3kxs h GLY 63 Ca 0.33 0.25 -0.13 0.00 0.00 0.00 0.00 47.33 47.78 3kxs h GLY 63 CO -0.10 -0.24 -0.24 -0.55 0.00 0.00 0.00 176.54 175.41 3kxs h ASP 64 N -0.03 0.99 -0.26 0.19 3.32 -0.69 -1.98 116.42 117.94 3kxs h ASP 64 Ca 0.30 -0.41 -0.02 0.00 0.02 0.00 0.00 57.03 56.92 3kxs h ASP 64 Cb 0.49 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.76 3kxs h ASP 64 CO -0.67 1.18 0.08 -0.07 -1.72 0.00 0.00 179.24 178.03 3kxs h LEU 65 N 0.80 0.39 -1.51 1.55 3.38 -0.82 0.11 115.31 119.21 3kxs h LEU 65 Ca 0.10 -0.21 0.04 0.00 0.09 0.00 0.00 57.88 57.89 3kxs h LEU 65 Cb 0.81 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.43 3kxs h LEU 65 CO 0.07 0.50 0.38 0.24 0.09 0.00 0.00 178.44 179.72 3kxs h MET 66 N 0.26 0.62 -0.22 1.13 2.86 -0.32 0.25 114.93 119.51 3kxs h MET 66 Ca 0.08 -0.04 -0.11 0.00 -2.06 0.00 0.00 59.70 57.58 3kxs h MET 66 Cb 0.25 -0.14 -0.00 0.00 0.06 0.00 0.00 31.60 31.77 3kxs h MET 66 CO -0.00 0.41 -0.27 1.15 1.06 0.00 0.00 176.91 179.25 3kxs h THR 67 N 0.63 1.32 -0.52 2.22 2.02 -1.16 -1.76 112.91 115.67 3kxs h THR 67 Ca 0.23 -1.46 -0.05 0.00 0.77 0.00 0.00 66.41 65.91 3kxs h THR 67 Cb 0.14 1.75 -0.02 0.00 -1.74 0.00 0.00 68.15 68.27 3kxs h THR 67 CO -0.06 0.45 0.14 0.25 0.37 0.00 0.00 175.52 176.66 3kxs h LEU 68 N 0.27 0.78 0.34 2.58 6.46 -0.13 -0.54 115.31 125.08 3kxs h LEU 68 Ca 0.03 -0.23 0.00 0.00 -0.12 0.00 0.00 57.88 57.56 3kxs h LEU 68 Cb 0.84 -0.21 -0.03 0.00 -0.73 0.00 0.00 40.66 40.53 3kxs h LEU 68 CO 0.06 0.81 -0.41 0.00 -0.62 0.00 0.00 178.44 178.28 3kxs h ALA 69 N 1.01 -0.86 -0.40 1.25 0.00 -0.49 -0.32 119.26 119.45 3kxs h ALA 69 Ca 0.16 -0.13 0.08 0.00 0.00 0.00 0.00 54.91 55.03 3kxs h ALA 69 Cb 0.32 0.62 -0.09 0.00 0.00 0.00 0.00 17.79 18.64 3kxs h ALA 69 CO 0.00 -1.03 -0.22 1.15 0.00 0.00 0.00 179.25 179.15 3kxs h THR 70 N -0.79 0.38 -0.81 0.00 2.02 -1.30 0.91 112.91 113.32 3kxs h THR 70 Ca -0.02 0.00 0.14 0.00 0.77 0.00 0.00 66.41 67.29 3kxs h THR 70 Cb 0.73 0.38 -0.09 0.00 -1.74 0.00 0.00 68.15 67.43 3kxs h THR 70 CO -0.11 0.00 0.40 -0.25 0.37 0.00 0.00 175.52 175.94 3kxs h TRP 71 N -0.15 0.71 -0.53 3.16 7.01 -0.83 -1.30 115.95 124.02 3kxs h TRP 71 Ca 0.19 0.03 -0.09 0.00 2.11 0.00 0.00 58.89 61.14 3kxs h TRP 71 Cb 0.45 -0.19 -0.02 0.00 -2.10 0.00 0.00 29.16 27.30 3kxs h TRP 71 CO -0.45 0.18 -0.03 0.28 -2.79 0.00 0.00 178.44 175.62 3kxs h VAL 72 N 0.60 1.26 0.00 2.65 2.07 0.75 -2.45 116.25 121.13 3kxs h VAL 72 Ca 0.44 -1.12 0.00 0.00 0.82 0.00 0.00 66.70 66.83 3kxs h VAL 72 Cb 0.59 0.89 0.00 0.00 -1.52 0.00 0.00 31.29 31.25 3kxs h VAL 72 CO -0.35 0.40 0.00 1.23 0.02 0.00 0.00 177.57 178.87 3kxs h GLY 73 N 0.99 0.00 0.54 2.17 0.00 0.17 -2.98 103.07 103.96 3kxs h GLY 73 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.48 3kxs h GLY 73 CO 0.03 0.00 -0.84 2.41 0.00 0.00 0.00 176.54 178.14 3kxs n THR 74 N -2.51 0.05 -2.48 4.70 -1.04 -0.66 -4.81 114.28 107.53 3kxs n THR 74 Ca 0.03 -0.08 0.00 0.00 -2.04 0.00 0.00 64.05 61.96 3kxs n THR 74 Cb 0.32 0.48 0.00 0.00 -1.82 0.00 0.00 70.33 69.31 3kxs n THR 74 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 3kxs n ASN 75 N -1.65 0.88 0.00 8.00 3.02 -1.06 -4.88 115.26 119.57 3kxs n ASN 75 Ca 0.04 -0.05 0.00 0.00 -0.03 0.00 0.00 54.58 54.54 3kxs n ASN 75 Cb 0.37 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.54 3kxs n ASN 75 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 3kxs n LEU 76 N 0.00 0.00 -4.12 3.41 4.32 -1.26 -4.61 117.00 114.73 3kxs n LEU 76 Ca 0.00 0.00 -0.41 0.00 -0.02 0.00 0.00 56.01 55.58 3kxs n LEU 76 Cb 0.00 0.00 -0.01 0.00 -1.62 0.00 0.00 43.42 41.79 3kxs n LEU 76 CO 0.00 0.00 -0.24 -1.84 -1.22 0.00 0.00 177.39 174.09 3kxs n GLU 77 N -1.53 -0.43 -3.93 3.23 0.28 -1.26 -4.85 120.64 112.15 3kxs n GLU 77 Ca 0.00 0.04 -0.01 0.00 -0.16 0.00 0.00 57.16 57.03 3kxs n GLU 77 Cb 0.00 -2.57 0.02 0.00 1.43 0.00 0.00 31.44 30.32 3kxs n GLU 77 CO 0.00 0.00 0.00 -0.51 -0.16 0.00 0.00 177.13 176.46 3kxs s ASP 78 N -3.81 0.01 0.00 -1.84 1.11 -1.26 -5.04 116.67 105.84 3kxs s ASP 78 Ca 0.34 -0.53 0.00 0.00 0.18 0.00 0.00 52.55 52.54 3kxs s ASP 78 Cb -0.19 0.38 0.00 0.00 1.07 0.00 0.00 42.92 44.18 3kxs s ASP 78 CO 0.93 -0.77 0.00 -0.81 1.18 0.00 0.00 175.17 175.70 3kxs n PRO 79 N -0.78 0.00 -2.83 8.23 -0.05 -1.26 -4.89 135.00 133.42 3kxs n PRO 79 Ca -0.00 0.00 -0.36 0.00 -0.05 0.00 0.00 63.50 63.09 3kxs n PRO 79 Cb 0.59 -0.90 -0.06 0.00 -0.05 0.00 0.00 33.50 33.08 3kxs n PRO 79 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 175.50 175.45 3kxs s ALA 80 N -1.91 3.20 0.00 0.55 0.00 -1.26 -3.16 121.76 119.19 3kxs s ALA 80 Ca 0.00 0.45 0.00 0.00 0.00 0.00 0.00 51.96 52.41 3kxs s ALA 80 Cb 0.00 -3.13 0.00 0.00 0.00 0.00 0.00 23.12 19.99 3kxs s ALA 80 CO 0.00 0.19 0.00 0.43 0.00 0.00 0.00 175.76 176.38 3kxs n SER 81 N 0.34 0.00 -0.00 0.00 7.64 -1.26 -4.76 113.62 115.59 3kxs n SER 81 Ca 0.02 0.00 -0.12 0.00 1.01 0.00 0.00 58.87 59.79 3kxs n SER 81 Cb 0.51 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.64 3kxs n SER 81 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 3kxs h ARG 82 N 0.00 0.09 -0.60 1.43 -0.00 -1.89 -1.38 114.38 112.03 3kxs h ARG 82 Ca 0.00 -0.02 0.11 0.00 -0.50 0.00 0.00 59.98 59.57 3kxs h ARG 82 Cb 0.00 -0.02 -0.12 0.00 0.00 0.00 0.00 29.97 29.84 3kxs h ARG 82 CO 0.00 0.22 -0.33 -0.44 0.00 0.00 0.00 179.97 179.42 3kxs h ASP 83 N -0.05 -1.15 -0.68 7.04 3.32 -1.85 -1.17 116.42 121.88 3kxs h ASP 83 Ca 0.02 0.23 -0.02 0.00 0.02 0.00 0.00 57.03 57.28 3kxs h ASP 83 Cb 0.16 0.58 -0.03 0.00 0.22 0.00 0.00 39.33 40.25 3kxs h ASP 83 CO -0.00 -0.30 0.34 -0.07 -1.72 0.00 0.00 179.24 177.48 3kxs h LEU 84 N -0.15 0.89 0.15 1.55 3.38 -1.83 -2.39 115.31 116.90 3kxs h LEU 84 Ca 0.24 -0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 3kxs h LEU 84 Cb 0.55 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 3kxs h LEU 84 CO -0.69 0.76 -0.09 0.58 0.09 0.00 0.00 178.44 179.10 3kxs h VAL 85 N 0.95 0.81 -0.68 1.22 2.07 -0.90 0.72 116.25 120.43 3kxs h VAL 85 Ca 0.24 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.90 3kxs h VAL 85 Cb 0.10 0.81 -0.12 0.00 -1.52 0.00 0.00 31.29 30.56 3kxs h VAL 85 CO -0.03 0.00 -0.07 0.58 0.02 0.00 0.00 177.57 178.07 3kxs h VAL 86 N -0.23 0.38 -0.09 2.57 2.07 -0.90 0.11 116.25 120.17 3kxs h VAL 86 Ca -0.01 -0.02 -0.19 0.00 0.82 0.00 0.00 66.70 67.30 3kxs h VAL 86 Cb 0.19 0.31 -0.00 0.00 -1.52 0.00 0.00 31.29 30.28 3kxs h VAL 86 CO 0.01 0.01 -0.74 0.28 0.02 0.00 0.00 177.57 177.16 3kxs h SER 87 N 0.06 0.54 -0.32 0.57 0.02 -0.93 -0.17 113.55 113.33 3kxs h SER 87 Ca 0.35 -0.36 -0.02 0.00 -0.84 0.00 0.00 61.79 60.92 3kxs h SER 87 Cb 0.57 -0.16 -0.01 0.00 0.14 0.00 0.00 62.40 62.94 3kxs h SER 87 CO -0.63 1.10 0.13 0.22 -1.14 0.00 0.00 176.83 176.51 3kxs h TYR 88 N 0.31 0.49 0.62 3.45 3.20 -0.25 0.53 116.97 125.32 3kxs h TYR 88 Ca -0.03 -0.04 -0.03 0.00 3.14 0.00 0.00 58.73 61.77 3kxs h TYR 88 Cb 1.32 -0.15 -0.00 0.00 1.54 0.00 0.00 36.73 39.44 3kxs h TYR 88 CO 0.05 0.46 -0.37 0.28 -1.64 0.00 0.00 178.16 176.94 3kxs h VAL 89 N 0.37 0.00 -1.19 1.81 2.07 -0.80 0.15 116.25 118.66 3kxs h VAL 89 Ca 0.11 0.00 0.34 0.00 0.82 0.00 0.00 66.70 67.97 3kxs h VAL 89 Cb 0.18 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 29.86 3kxs h VAL 89 CO -0.01 0.00 0.80 0.78 0.02 0.00 0.00 177.57 179.16 3kxs h ASN 90 N -0.93 0.24 0.96 0.57 2.35 -0.97 0.11 115.58 117.92 3kxs h ASN 90 Ca -0.08 0.06 -0.14 0.00 -0.55 0.00 0.00 56.30 55.59 3kxs h ASN 90 Cb 0.74 0.03 -0.02 0.00 0.05 0.00 0.00 38.32 39.12 3kxs h ASN 90 CO 0.09 0.00 -1.11 0.74 -1.65 0.00 0.00 177.43 175.51 3kxs h THR 91 N 0.19 0.57 0.00 2.81 2.02 0.59 -3.32 112.91 115.76 3kxs h THR 91 Ca 0.65 -1.98 0.00 0.00 0.77 0.00 0.00 66.41 65.84 3kxs h THR 91 Cb 2.07 2.11 0.00 0.00 -1.74 0.00 0.00 68.15 70.59 3kxs h THR 91 CO -0.22 0.32 0.00 0.59 0.37 0.00 0.00 175.52 176.59 3kxs n ASN 92 N -2.97 0.00 -0.10 4.18 4.13 0.47 -4.57 115.26 116.40 3kxs n ASN 92 Ca -0.05 0.00 -0.06 0.00 1.68 0.00 0.00 54.58 56.14 3kxs n ASN 92 Cb 0.79 -0.01 0.12 0.00 -1.54 0.00 0.00 39.78 39.13 3kxs n ASN 92 CO 0.00 0.00 0.00 0.58 0.28 0.00 0.00 177.26 178.12 3kxs h VAL 93 N 0.00 1.26 -0.48 2.41 2.07 -1.73 -1.74 116.25 118.04 3kxs h VAL 93 Ca 0.00 -1.18 0.09 0.00 0.82 0.00 0.00 66.70 66.43 3kxs h VAL 93 Cb 0.00 1.05 -0.08 0.00 -1.52 0.00 0.00 31.29 30.74 3kxs h VAL 93 CO 0.00 0.40 -0.00 1.23 0.02 0.00 0.00 177.57 179.22 3kxs h GLY 94 N 0.97 0.48 1.20 2.17 0.00 -1.40 -0.87 103.07 105.63 3kxs h GLY 94 Ca 0.12 0.06 -0.13 0.00 0.00 0.00 0.00 47.33 47.38 3kxs h GLY 94 CO 0.04 -0.13 -0.24 -2.00 0.00 0.00 0.00 176.54 174.21 3kxs h LEU 95 N 0.11 0.93 -0.72 3.11 6.46 -1.57 -1.67 115.31 121.96 3kxs h LEU 95 Ca 0.24 -0.36 0.08 0.00 -0.12 0.00 0.00 57.88 57.72 3kxs h LEU 95 Cb 0.35 -0.26 -0.07 0.00 -0.73 0.00 0.00 40.66 39.96 3kxs h LEU 95 CO -0.40 1.12 0.38 0.50 -0.62 0.00 0.00 178.44 179.43 3kxs h LYS 96 N 0.78 0.65 0.00 1.25 3.64 -0.72 -0.23 116.57 121.95 3kxs h LYS 96 Ca 0.10 -0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 59.34 3kxs h LYS 96 Cb 0.80 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.46 3kxs h LYS 96 CO 0.07 0.43 -0.46 0.74 -2.27 0.00 0.00 179.45 177.96 3kxs h PHE 97 N 0.67 0.00 -0.27 1.91 0.04 -0.97 -0.90 116.94 117.42 3kxs h PHE 97 Ca 0.34 0.00 -0.12 0.00 2.80 0.00 0.00 57.97 60.99 3kxs h PHE 97 Cb 0.30 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.44 3kxs h PHE 97 CO -0.09 0.46 -0.32 0.00 -0.60 0.00 0.00 178.31 177.76 3kxs h ARG 98 N 0.00 0.57 -0.01 1.51 3.08 -0.73 -0.96 114.38 117.84 3kxs h ARG 98 Ca -0.00 -0.25 -0.00 0.00 0.07 0.00 0.00 59.98 59.79 3kxs h ARG 98 Cb 1.14 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 31.17 3kxs h ARG 98 CO 0.06 0.82 -0.00 1.96 -1.07 0.00 0.00 179.97 181.74 3kxs h GLN 99 N 0.49 0.02 0.00 0.04 4.20 -0.54 -1.96 115.11 117.36 3kxs h GLN 99 Ca 0.06 -0.01 -0.00 0.00 0.06 0.00 0.00 58.65 58.76 3kxs h GLN 99 Cb 0.79 -0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.57 3kxs h GLN 99 CO 0.06 0.33 -0.00 1.25 -0.67 0.00 0.00 178.83 179.80 3kxs h LEU 100 N -0.30 -0.00 -0.50 1.46 5.85 -1.15 0.10 115.31 120.78 3kxs h LEU 100 Ca 0.00 -0.09 -0.03 0.00 0.84 0.00 0.00 57.88 58.61 3kxs h LEU 100 Cb 0.32 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.33 3kxs h LEU 100 CO 0.00 0.09 0.18 -0.07 -0.34 0.00 0.00 178.44 178.30 3kxs h LEU 101 N -0.09 0.70 -1.17 2.25 3.38 -1.26 -2.15 115.31 116.97 3kxs h LEU 101 Ca -0.00 -0.18 -0.02 0.00 0.09 0.00 0.00 57.88 57.77 3kxs h LEU 101 Cb 0.09 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 3kxs h LEU 101 CO 0.00 0.69 0.33 -0.25 0.09 0.00 0.00 178.44 179.30 3kxs h TRP 102 N 0.66 0.90 0.08 1.13 7.01 -1.08 -0.91 115.95 123.73 3kxs h TRP 102 Ca 0.16 -0.02 -0.00 0.00 2.11 0.00 0.00 58.89 61.14 3kxs h TRP 102 Cb 0.22 -0.29 0.00 0.00 -2.10 0.00 0.00 29.16 26.99 3kxs h TRP 102 CO 0.01 0.64 -0.04 0.35 -2.79 0.00 0.00 178.44 176.61 3kxs h PHE 103 N 0.91 -0.10 -0.21 2.65 3.57 -0.33 -1.04 116.94 122.39 3kxs h PHE 103 Ca 0.23 -0.00 -0.19 0.00 3.53 0.00 0.00 57.97 61.54 3kxs h PHE 103 Cb 0.06 0.03 0.00 0.00 2.79 0.00 0.00 35.95 38.84 3kxs h PHE 103 CO 0.01 0.25 -0.59 0.45 -2.23 0.00 0.00 178.31 176.20 3kxs h HIS 104 N -0.47 1.01 -0.68 0.41 3.86 -1.26 -0.56 115.15 117.46 3kxs h HIS 104 Ca -0.01 -0.40 0.02 0.00 -1.16 0.00 0.00 60.37 58.82 3kxs h HIS 104 Cb 0.40 -0.18 -0.04 0.00 1.06 0.00 0.00 27.41 28.65 3kxs h HIS 104 CO 0.04 1.21 0.43 0.82 0.86 0.00 0.00 177.93 181.30 3kxs h ILE 105 N 0.52 1.11 -0.43 2.45 2.04 -1.25 -0.49 117.51 121.46 3kxs h ILE 105 Ca -0.01 -0.30 -0.09 0.00 1.00 0.00 0.00 64.86 65.46 3kxs h ILE 105 Cb 1.21 0.18 -0.02 0.00 -0.74 0.00 0.00 36.82 37.45 3kxs h ILE 105 CO 0.13 0.16 -0.10 0.28 0.00 0.00 0.00 178.15 178.62 3kxs h SER 106 N 0.86 0.75 0.36 1.72 0.02 -1.04 -0.83 113.55 115.39 3kxs h SER 106 Ca 0.27 -0.22 -0.07 0.00 -0.84 0.00 0.00 61.79 60.93 3kxs h SER 106 Cb -0.01 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.31 3kxs h SER 106 CO -0.09 0.88 -0.35 0.00 -1.14 0.00 0.00 176.83 176.13 3kxs h LEU 108 N 0.00 0.74 0.14 0.00 3.38 -0.13 0.22 115.31 119.66 3kxs h LEU 108 Ca -0.00 -0.42 -0.32 0.00 0.09 0.00 0.00 57.88 57.23 3kxs h LEU 108 Cb 0.62 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 3kxs h LEU 108 CO 0.05 1.17 -1.59 0.74 0.09 0.00 0.00 178.44 178.90 3kxs h THR 109 N 0.49 1.10 0.00 0.22 2.02 -0.67 -3.38 112.91 112.69 3kxs h THR 109 Ca -0.00 -2.72 0.00 0.00 0.77 0.00 0.00 66.41 64.46 3kxs h THR 109 Cb 1.19 2.77 0.00 0.00 -1.74 0.00 0.00 68.15 70.37 3kxs h THR 109 CO 0.12 0.83 -0.57 0.49 0.37 0.00 0.00 175.52 176.75 3kxs n PHE 110 N -3.50 0.00 0.00 3.16 3.01 0.10 -5.09 117.46 115.14 3kxs n PHE 110 Ca -0.19 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.27 3kxs n PHE 110 Cb 1.05 -0.03 0.00 0.00 -0.01 0.00 0.00 39.48 40.49 3kxs n PHE 110 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kxs n GLY 111 N 1.33 -0.74 0.31 1.37 0.00 0.06 -4.41 105.19 103.11 3kxs n GLY 111 Ca 0.01 -1.32 -0.04 0.00 0.00 0.00 0.00 46.02 44.67 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 -0.13 0.00 1.61 2.43 -1.88 -1.02 114.38 115.38 3kxs h ARG 112 Ca 0.00 0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.12 3kxs h ARG 112 Cb 0.00 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.57 3kxs h ARG 112 CO 0.00 -0.09 -0.28 0.93 -1.51 0.00 0.00 179.97 179.02 3kxs h GLU 113 N -0.14 0.00 0.14 0.20 5.08 -1.93 -1.45 114.58 116.48 3kxs h GLU 113 Ca 0.23 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.59 3kxs h GLU 113 Cb 0.52 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 3kxs h GLU 113 CO -0.62 0.28 -0.07 1.15 -1.00 0.00 0.00 179.01 178.76 3kxs h THR 114 N 0.00 0.95 -0.35 1.13 2.02 -1.41 -2.37 112.91 112.89 3kxs h THR 114 Ca -0.00 -0.39 0.06 0.00 0.77 0.00 0.00 66.41 66.84 3kxs h THR 114 Cb 0.53 1.20 -0.06 0.00 -1.74 0.00 0.00 68.15 68.08 3kxs h THR 114 CO 0.04 0.09 -0.00 0.58 0.37 0.00 0.00 175.52 176.60 3kxs h VAL 115 N -0.38 0.74 -0.96 3.16 2.07 -1.04 0.66 116.25 120.51 3kxs h VAL 115 Ca -0.02 -0.03 0.06 0.00 0.82 0.00 0.00 66.70 67.53 3kxs h VAL 115 Cb 0.30 0.64 -0.06 0.00 -1.52 0.00 0.00 31.29 30.64 3kxs h VAL 115 CO 0.03 0.02 0.62 -0.07 0.02 0.00 0.00 177.57 178.19 3kxs h LEU 116 N 0.10 0.98 -0.36 2.57 3.38 -1.28 0.24 115.31 120.94 3kxs h LEU 116 Ca 0.17 0.01 -0.06 0.00 0.09 0.00 0.00 57.88 58.09 3kxs h LEU 116 Cb 0.23 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 3kxs h LEU 116 CO -0.28 0.63 -0.00 -0.33 0.09 0.00 0.00 178.44 178.55 3kxs h GLU 117 N 1.11 0.63 -0.86 1.13 5.08 -1.07 -2.23 114.58 118.38 3kxs h GLU 117 Ca 0.41 -0.20 0.03 0.00 -1.00 0.00 0.00 59.36 58.59 3kxs h GLU 117 Cb 0.16 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.31 3kxs h GLU 117 CO -0.15 0.74 0.56 -0.92 -1.00 0.00 0.00 179.01 178.24 3kxs h TYR 118 N 0.45 1.06 0.20 4.33 3.20 0.38 -1.75 116.97 124.82 3kxs h TYR 118 Ca 0.10 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 61.99 3kxs h TYR 118 Cb 0.46 -0.35 0.00 0.00 1.54 0.00 0.00 36.73 38.38 3kxs h TYR 118 CO 0.04 0.62 -0.09 -0.07 -1.64 0.00 0.00 178.16 177.02 3kxs h LEU 119 N 1.11 -0.22 -0.93 2.82 3.38 -0.48 -1.01 115.31 119.98 3kxs h LEU 119 Ca 0.34 -0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.31 3kxs h LEU 119 Cb -0.04 0.06 -0.05 0.00 0.09 0.00 0.00 40.66 40.73 3kxs h LEU 119 CO -0.10 -0.15 0.61 1.62 0.09 0.00 0.00 178.44 180.51 3kxs h VAL 120 N -0.27 1.24 0.86 1.22 3.04 -1.12 -0.18 116.25 121.04 3kxs h VAL 120 Ca -0.03 -0.45 -0.04 0.00 -1.01 0.00 0.00 66.70 65.18 3kxs h VAL 120 Cb 0.21 -0.13 0.01 0.00 -2.01 0.00 0.00 31.29 29.37 3kxs h VAL 120 CO 0.04 0.23 -0.43 0.28 -1.01 0.00 0.00 177.57 176.68 3kxs h SER 121 N 1.26 -1.05 -0.85 3.17 0.02 -1.17 -2.03 113.55 112.91 3kxs h SER 121 Ca 0.34 0.04 0.22 0.00 -0.84 0.00 0.00 61.79 61.55 3kxs h SER 121 Cb -0.14 0.28 -0.13 0.00 0.14 0.00 0.00 62.40 62.55 3kxs h SER 121 CO -0.07 -0.72 0.22 0.15 -1.14 0.00 0.00 176.83 175.27 3kxs h PHE 122 N -1.18 0.33 -0.03 3.45 -0.00 -1.08 1.86 116.94 120.29 3kxs h PHE 122 Ca -0.12 0.05 0.01 0.00 -0.00 0.00 0.00 57.97 57.91 3kxs h PHE 122 Cb 0.91 -0.01 -0.00 0.00 -0.00 0.00 0.00 35.95 36.85 3kxs h PHE 122 CO 0.00 -0.18 0.04 0.78 -0.00 0.00 0.00 178.31 178.95 3kxs h GLY 123 N 0.22 0.00 0.00 2.40 0.00 -0.79 -0.89 103.07 104.01 3kxs h GLY 123 Ca 0.52 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.76 3kxs h GLY 123 CO -0.63 0.00 -0.52 -2.08 0.00 0.00 0.00 176.54 173.32 3kxs h VAL 124 N 0.00 1.21 0.00 4.60 2.07 0.35 -3.25 116.25 121.24 3kxs h VAL 124 Ca 0.01 -2.10 0.00 0.00 0.82 0.00 0.00 66.70 65.43 3kxs h VAL 124 Cb 0.10 2.48 0.00 0.00 -1.52 0.00 0.00 31.29 32.36 3kxs h VAL 124 CO -0.00 0.41 0.00 1.87 0.02 0.00 0.00 177.57 179.87 3kxs n TRP 125 N -4.56 0.69 0.35 1.57 -0.00 0.15 -1.22 117.44 114.41 3kxs n TRP 125 Ca -0.18 0.34 0.12 0.00 -0.00 0.00 0.00 57.50 57.78 3kxs n TRP 125 Cb 0.51 -1.04 0.16 0.00 -0.00 0.00 0.00 31.31 30.94 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 0.00 -0.08 5.87 1.08 -1.19 -3.29 117.51 119.90 3kxs h ILE 126 Ca 0.00 -0.78 0.00 0.00 -0.39 0.00 0.00 64.86 63.69 3kxs h ILE 126 Cb 0.09 1.52 0.00 0.00 -3.07 0.00 0.00 36.82 35.36 3kxs h ILE 126 CO 0.00 0.00 0.00 0.54 -0.69 0.00 0.00 178.15 178.00 3kxs n ARG 127 N -2.57 0.95 -3.09 2.37 1.74 -0.36 -4.91 116.66 110.78 3kxs n ARG 127 Ca 0.03 -1.29 -0.42 0.00 -0.77 0.00 0.00 57.85 55.40 3kxs n ARG 127 Cb 0.49 -1.20 -0.06 0.00 -1.02 0.00 0.00 32.46 30.67 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 -0.85 4.86 0.07 0.55 2.01 -0.76 -5.00 115.64 116.52 3kxs s THR 128 Ca 0.13 0.54 -0.24 0.00 0.31 0.00 0.00 61.69 62.44 3kxs s THR 128 Cb 0.09 -4.11 -0.13 0.00 0.01 0.00 0.00 72.50 68.35 3kxs s THR 128 CO 0.13 -0.38 0.55 -0.81 -0.69 0.00 0.00 174.62 173.42 3kxs n PRO 129 N 6.13 0.00 0.06 4.92 -0.04 -1.26 -4.59 135.00 140.22 3kxs n PRO 129 Ca -0.01 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.48 3kxs n PRO 129 Cb 0.48 -0.87 0.13 0.00 -0.04 0.00 0.00 33.50 33.21 3kxs n PRO 129 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 3kxs n PRO 130 N 0.87 0.03 -0.02 0.54 -0.04 -1.26 -0.54 135.00 134.57 3kxs n PRO 130 Ca 0.13 0.40 -0.11 0.00 -0.04 0.00 0.00 63.50 63.89 3kxs n PRO 130 Cb 0.11 -1.83 -0.09 0.00 -0.04 0.00 0.00 33.50 31.65 3kxs n PRO 130 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3kxs h ALA 131 N 1.24 -0.06 -0.75 0.55 0.00 -2.00 -3.37 119.26 114.86 3kxs h ALA 131 Ca 0.00 -0.32 -0.54 0.00 0.00 0.00 0.00 54.91 54.06 3kxs h ALA 131 Cb 0.44 0.02 -0.22 0.00 0.00 0.00 0.00 17.79 18.04 3kxs h ALA 131 CO 0.00 -0.12 0.67 0.00 0.00 0.00 0.00 179.25 179.81 3kxs n ALA 132 N -2.59 5.93 -2.99 0.00 0.00 0.30 -4.88 120.51 116.27 3kxs n ALA 132 Ca -0.08 -2.83 -0.12 0.00 0.00 0.00 0.00 53.44 50.42 3kxs n ALA 132 Cb 0.32 -1.69 -0.13 0.00 0.00 0.00 0.00 19.45 17.95 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 -2.87 0.15 0.56 0.00 1.70 -1.24 -4.86 118.95 112.39 3kxs s ARG 133 Ca 0.50 0.10 -0.19 0.00 -0.47 0.00 0.00 55.73 55.68 3kxs s ARG 133 Cb 0.39 0.07 -0.08 0.00 -0.57 0.00 0.00 34.95 34.76 3kxs s ARG 133 CO -0.07 -0.02 0.62 -2.30 -1.08 0.00 0.00 175.30 172.45 3kxs n PRO 134 N 2.89 0.62 0.00 3.89 -0.02 -1.26 -4.68 135.00 136.44 3kxs n PRO 134 Ca -0.13 0.24 0.00 0.00 -2.02 0.00 0.00 63.50 61.59 3kxs n PRO 134 Cb 0.59 -1.78 0.00 0.00 -0.02 0.00 0.00 33.50 32.29 3kxs n PRO 134 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 3kxs n PRO 135 N -0.16 0.00 -3.64 0.52 -0.04 -1.26 -4.57 135.00 125.85 3kxs n PRO 135 Ca 0.12 0.00 -0.15 0.00 -0.04 0.00 0.00 63.50 63.42 3kxs n PRO 135 Cb 0.46 -1.05 -0.07 0.00 -0.04 0.00 0.00 33.50 32.80 3kxs n PRO 135 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3kxs s ASN 136 N -1.31 -0.50 0.00 3.54 4.22 -1.26 -5.17 114.94 114.45 3kxs s ASN 136 Ca 0.00 0.64 0.00 0.00 -2.14 0.00 0.00 52.86 51.36 3kxs s ASN 136 Cb 0.00 0.63 0.00 0.00 1.28 0.00 0.00 41.25 43.16 3kxs s ASN 136 CO 0.00 -0.45 0.00 0.00 -2.04 0.00 0.00 177.10 174.61 3kxs n ALA 137 N 1.51 0.00 -0.00 3.54 0.00 -1.26 -4.98 120.51 119.32 3kxs n ALA 137 Ca -0.18 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.27 3kxs n ALA 137 Cb 0.56 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.98 3kxs n ALA 137 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3kxs n PRO 138 N 0.00 0.49 -1.44 0.00 -0.02 -1.26 -4.94 135.00 127.83 3kxs n PRO 138 Ca 0.00 -0.04 0.03 0.00 -2.02 0.00 0.00 63.50 61.47 3kxs n PRO 138 Cb 0.00 -1.10 -0.01 0.00 -0.02 0.00 0.00 33.50 32.36 3kxs n PRO 138 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 3kxs n ILE 139 N -1.71 -2.41 0.30 4.25 -0.00 -1.26 -5.15 119.36 113.38 3kxs n ILE 139 Ca -0.01 1.28 0.04 0.00 -0.00 0.00 0.00 62.75 64.05 3kxs n ILE 139 Cb 0.17 -2.11 0.03 0.00 -0.00 0.00 0.00 39.64 37.74 3kxs n ILE 139 CO 0.00 0.00 0.00 -0.11 -0.00 0.00 0.00 176.55 176.44