#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 5.04 -0.12 7.83 -1.08 -1.26 -5.08 116.67 122.00 3kxs s ASP 2 Ca 0.00 -1.77 0.00 0.00 -0.52 0.00 0.00 52.55 50.26 3kxs s ASP 2 Cb 0.00 -1.75 -0.01 0.00 -1.46 0.00 0.00 42.92 39.69 3kxs s ASP 2 CO 0.00 -0.41 -0.14 -0.63 0.52 0.00 0.00 175.17 174.50 3kxs s ILE 3 N 1.14 2.94 -0.25 4.11 1.01 -1.26 -5.08 121.20 123.82 3kxs s ILE 3 Ca 0.04 -0.70 -0.03 0.00 0.00 0.00 0.00 60.65 59.95 3kxs s ILE 3 Cb -0.21 -2.22 0.02 0.00 0.01 0.00 0.00 42.46 40.05 3kxs s ILE 3 CO -0.04 0.53 -0.04 -0.62 0.00 0.00 0.00 174.94 174.77 3kxs s ASP 4 N 0.30 4.39 0.12 3.58 -1.08 -1.26 -4.99 116.67 117.73 3kxs s ASP 4 Ca -0.11 -0.74 0.12 0.00 -0.52 0.00 0.00 52.55 51.30 3kxs s ASP 4 Cb -0.16 -1.71 0.56 0.00 -1.46 0.00 0.00 42.92 40.16 3kxs s ASP 4 CO 0.06 -0.11 1.36 -0.81 0.52 0.00 0.00 175.17 176.19 3kxs n PRO 5 N 4.72 0.06 -0.00 4.34 -0.04 -1.26 -2.53 135.00 140.29 3kxs n PRO 5 Ca -0.17 0.48 0.05 0.00 -0.04 0.00 0.00 63.50 63.82 3kxs n PRO 5 Cb 0.48 -1.67 -0.13 0.00 -0.04 0.00 0.00 33.50 32.14 3kxs n PRO 5 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kxs n TYR 6 N -1.80 0.30 -0.35 0.54 4.02 -1.26 -4.49 117.16 114.12 3kxs n TYR 6 Ca 0.01 0.09 0.16 0.00 -0.01 0.00 0.00 57.90 58.15 3kxs n TYR 6 Cb 0.07 -0.76 0.37 0.00 -0.02 0.00 0.00 39.34 39.01 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 0.61 0.00 -0.72 3.64 -1.38 0.71 116.57 119.43 3kxs h LYS 7 Ca -0.14 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.21 3kxs h LYS 7 Cb 1.34 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 33.03 3kxs h LYS 7 CO 0.01 0.40 0.00 -0.85 -2.27 0.00 0.00 179.45 176.75 3kxs n GLU 8 N -4.82 0.02 -0.14 1.90 0.28 -1.26 -2.05 120.64 114.56 3kxs n GLU 8 Ca 0.26 0.11 0.06 0.00 -0.16 0.00 0.00 57.16 57.42 3kxs n GLU 8 Cb 0.70 -1.53 0.13 0.00 1.43 0.00 0.00 31.44 32.17 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 -1.56 0.36 -0.86 -1.84 3.01 0.24 -4.96 117.46 111.85 3kxs n PHE 9 Ca 0.06 -0.38 0.00 0.00 1.01 0.00 0.00 57.45 58.14 3kxs n PHE 9 Cb 0.28 -0.02 0.00 0.00 -0.01 0.00 0.00 39.48 39.73 3kxs n PHE 9 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kxs n GLY 10 N 0.57 0.51 0.00 1.37 0.00 -0.60 -5.03 105.19 102.01 3kxs n GLY 10 Ca 0.11 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.56 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 0.58 0.00 -3.56 4.61 0.00 -0.83 -4.98 120.51 116.34 3kxs n ALA 11 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 3kxs n ALA 11 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 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 0.58 0.00 0.27 0.00 -4.23 -1.26 -2.97 115.64 108.03 3kxs s THR 12 Ca 0.00 -1.18 0.03 0.00 -1.18 0.00 0.00 61.69 59.36 3kxs s THR 12 Cb 0.00 -2.27 0.04 0.00 1.34 0.00 0.00 72.50 71.61 3kxs s THR 12 CO 0.00 0.00 1.68 1.62 -0.54 0.00 0.00 174.62 177.38 3kxs h VAL 13 N 2.09 1.29 -0.44 2.29 3.04 -1.96 -2.91 116.25 119.65 3kxs h VAL 13 Ca -0.24 -1.42 -0.04 0.00 -1.01 0.00 0.00 66.70 63.99 3kxs h VAL 13 Cb 1.25 1.50 -0.02 0.00 -2.01 0.00 0.00 31.29 32.02 3kxs h VAL 13 CO 0.31 0.44 0.12 -0.33 -1.01 0.00 0.00 177.57 177.11 3kxs h GLU 14 N 0.36 0.69 -0.94 4.17 3.07 -1.99 0.12 114.58 120.06 3kxs h GLU 14 Ca 0.04 -0.15 0.13 0.00 -0.50 0.00 0.00 59.36 58.88 3kxs h GLU 14 Cb 0.77 -0.10 -0.08 0.00 -0.84 0.00 0.00 28.75 28.51 3kxs h GLU 14 CO 0.06 0.68 0.60 1.25 -1.40 0.00 0.00 179.01 180.20 3kxs h LEU 15 N 0.57 0.79 0.00 1.33 5.85 -1.91 -2.47 115.31 119.46 3kxs h LEU 15 Ca 0.14 0.04 -0.14 0.00 0.84 0.00 0.00 57.88 58.76 3kxs h LEU 15 Cb 0.28 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 3kxs h LEU 15 CO -0.00 0.41 -0.70 -0.07 -0.34 0.00 0.00 178.44 177.74 3kxs h LEU 16 N 0.85 0.00 -0.49 2.25 4.07 -1.32 -3.33 115.31 117.34 3kxs h LEU 16 Ca 0.47 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.43 3kxs h LEU 16 Cb 0.59 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.33 3kxs h LEU 16 CO -0.23 0.64 0.05 -0.24 -1.08 0.00 0.00 178.44 177.58 3kxs n SER 17 N -3.24 0.19 0.00 -0.43 2.88 -0.02 -2.41 113.62 110.59 3kxs n SER 17 Ca 0.01 0.55 -0.03 0.00 -1.33 0.00 0.00 58.87 58.07 3kxs n SER 17 Cb 0.80 -0.57 -0.11 0.00 -0.75 0.00 0.00 64.21 63.58 3kxs n SER 17 CO 0.00 0.00 0.00 0.49 -1.23 0.00 0.00 175.04 174.30 3kxs n PHE 18 N -1.74 0.85 -1.54 0.66 3.72 -1.25 -4.80 117.46 113.37 3kxs n PHE 18 Ca -0.00 0.29 -0.43 0.00 -0.05 0.00 0.00 57.45 57.26 3kxs n PHE 18 Cb 0.07 -1.09 -0.05 0.00 -0.94 0.00 0.00 39.48 37.47 3kxs n PHE 18 CO 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 176.76 176.60 3kxs n LEU 19 N -2.90 2.47 -4.58 4.37 7.94 -1.01 -4.83 117.00 118.45 3kxs n LEU 19 Ca -0.14 0.04 -0.53 0.00 -1.11 0.00 0.00 56.01 54.26 3kxs n LEU 19 Cb 0.93 -1.44 -0.06 0.00 0.53 0.00 0.00 43.42 43.37 3kxs n LEU 19 CO 0.44 -0.98 0.88 -0.81 -1.11 0.00 0.00 177.39 175.81 3kxs n PRO 20 N 8.68 1.00 0.00 1.96 -0.04 -1.26 -4.69 135.00 140.64 3kxs n PRO 20 Ca 0.38 0.36 0.00 0.00 -0.04 0.00 0.00 63.50 64.20 3kxs n PRO 20 Cb 0.39 -1.99 0.00 0.00 -0.04 0.00 0.00 33.50 31.86 3kxs n PRO 20 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 3kxs n SER 21 N 2.50 0.00 -0.09 3.54 7.64 -1.26 0.86 113.62 126.80 3kxs n SER 21 Ca 0.19 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.07 3kxs n SER 21 Cb 0.17 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.37 3kxs n SER 21 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 3kxs n ASP 22 N -0.16 0.00 0.00 6.43 5.75 -1.26 -4.77 116.55 122.55 3kxs n ASP 22 Ca 0.00 -1.13 -0.18 0.00 -0.01 0.00 0.00 54.79 53.48 3kxs n ASP 22 Cb 0.00 -0.03 -0.07 0.00 -1.03 0.00 0.00 41.12 39.99 3kxs n ASP 22 CO 0.00 0.00 0.00 0.15 -0.11 0.00 0.00 177.20 177.24 3kxs h PHE 23 N 0.00 1.02 -3.25 2.11 -0.00 0.15 -3.46 116.94 113.50 3kxs h PHE 23 Ca 0.00 -0.48 -0.53 0.00 -0.00 0.00 0.00 57.97 56.96 3kxs h PHE 23 Cb 1.05 -0.14 0.05 0.00 -0.00 0.00 0.00 35.95 36.91 3kxs h PHE 23 CO -0.00 1.31 0.79 -0.06 -0.00 0.00 0.00 178.31 180.35 3kxs s PHE 24 N -3.60 3.02 1.00 0.41 0.40 -1.26 -4.99 117.98 112.96 3kxs s PHE 24 Ca -0.10 0.92 -0.15 0.00 -0.60 0.00 0.00 56.93 57.01 3kxs s PHE 24 Cb 0.08 -3.86 0.04 0.00 0.51 0.00 0.00 43.02 39.79 3kxs s PHE 24 CO 0.91 -2.88 0.17 -2.30 0.70 0.00 0.00 175.22 171.81 3kxs n PRO 25 N 2.71 -0.61 -1.01 0.24 -0.02 -1.26 -4.95 135.00 130.09 3kxs n PRO 25 Ca 0.08 -0.15 -0.29 0.00 -2.02 0.00 0.00 63.50 61.13 3kxs n PRO 25 Cb 0.40 -1.73 0.19 0.00 -0.02 0.00 0.00 33.50 32.34 3kxs n PRO 25 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 3kxs s SER 26 N -1.87 2.25 0.14 2.55 1.04 -1.26 -4.78 113.70 111.76 3kxs s SER 26 Ca 0.55 1.30 -0.18 0.00 0.48 0.00 0.00 55.95 58.10 3kxs s SER 26 Cb -0.18 -1.99 -0.02 0.00 0.10 0.00 0.00 66.02 63.93 3kxs s SER 26 CO 0.68 -3.38 1.78 0.58 0.98 0.00 0.00 173.24 173.88 3kxs h VAL 27 N -2.06 1.10 -0.72 5.02 2.07 -1.92 -0.97 116.25 118.77 3kxs h VAL 27 Ca -0.56 -0.21 0.04 0.00 0.82 0.00 0.00 66.70 66.80 3kxs h VAL 27 Cb 1.33 0.66 -0.05 0.00 -1.52 0.00 0.00 31.29 31.71 3kxs h VAL 27 CO 0.55 0.10 0.44 0.03 0.02 0.00 0.00 177.57 178.71 3kxs h ARG 28 N 0.42 0.81 -0.07 1.57 3.08 -1.99 0.33 114.38 118.53 3kxs h ARG 28 Ca 0.12 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.11 3kxs h ARG 28 Cb -0.02 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 29.85 3kxs h ARG 28 CO -0.02 0.54 0.03 -0.44 -1.07 0.00 0.00 179.97 179.00 3kxs h ASP 29 N 0.83 0.10 -0.77 7.04 3.32 -1.83 -0.33 116.42 124.78 3kxs h ASP 29 Ca 0.30 -0.15 0.10 0.00 0.02 0.00 0.00 57.03 57.30 3kxs h ASP 29 Cb 0.09 -0.03 -0.08 0.00 0.22 0.00 0.00 39.33 39.54 3kxs h ASP 29 CO -0.14 0.23 0.40 -0.07 -1.72 0.00 0.00 179.24 177.94 3kxs h LEU 30 N -0.03 0.53 -0.55 1.55 3.38 -0.65 0.11 115.31 119.66 3kxs h LEU 30 Ca 0.02 0.06 -0.08 0.00 0.09 0.00 0.00 57.88 57.98 3kxs h LEU 30 Cb 0.16 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 3kxs h LEU 30 CO -0.00 0.29 0.02 -0.07 0.09 0.00 0.00 178.44 178.76 3kxs h LEU 31 N 0.66 0.93 -0.70 1.67 3.38 -0.78 0.57 115.31 121.03 3kxs h LEU 31 Ca 0.39 -0.30 -0.04 0.00 0.09 0.00 0.00 57.88 58.02 3kxs h LEU 31 Cb 0.43 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.90 3kxs h LEU 31 CO -0.28 1.00 0.30 0.44 0.09 0.00 0.00 178.44 179.98 3kxs h ASP 32 N 0.83 0.95 -0.71 -0.43 3.32 -0.35 -1.55 116.42 118.48 3kxs h ASP 32 Ca 0.16 -0.16 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 3kxs h ASP 32 Cb 0.51 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.78 3kxs h ASP 32 CO 0.02 0.85 0.34 0.74 -1.72 0.00 0.00 179.24 179.48 3kxs h THR 33 N 1.00 1.23 -0.54 0.35 2.02 -0.47 0.30 112.91 116.81 3kxs h THR 33 Ca 0.24 -0.66 -0.05 0.00 0.77 0.00 0.00 66.41 66.70 3kxs h THR 33 Cb 0.18 0.35 -0.02 0.00 -1.74 0.00 0.00 68.15 66.92 3kxs h THR 33 CO -0.02 0.28 0.13 0.00 0.37 0.00 0.00 175.52 176.27 3kxs h ALA 34 N 1.17 1.22 -0.02 6.16 0.00 -0.52 0.22 119.26 127.49 3kxs h ALA 34 Ca 0.24 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 3kxs h ALA 34 Cb 0.12 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 3kxs h ALA 34 CO -0.03 0.54 -0.01 0.00 0.00 0.00 0.00 179.25 179.74 3kxs h ALA 35 N 1.35 0.02 -0.86 0.00 0.00 -0.88 0.47 119.26 119.37 3kxs h ALA 35 Ca 0.17 -0.25 0.11 0.00 0.00 0.00 0.00 54.91 54.95 3kxs h ALA 35 Cb 0.29 -0.01 -0.08 0.00 0.00 0.00 0.00 17.79 17.99 3kxs h ALA 35 CO -0.00 -0.22 0.49 0.00 0.00 0.00 0.00 179.25 179.51 3kxs h ALA 36 N 0.53 1.25 0.07 0.00 0.00 0.23 -2.71 119.26 118.64 3kxs h ALA 36 Ca 0.00 0.04 -0.36 0.00 0.00 0.00 0.00 54.91 54.60 3kxs h ALA 36 Cb 0.50 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.14 3kxs h ALA 36 CO 0.00 0.07 -2.07 1.28 0.00 0.00 0.00 179.25 178.53 3kxs n LEU 37 N -4.76 2.28 -0.19 0.00 4.32 0.71 -4.75 117.00 114.61 3kxs n LEU 37 Ca 0.15 0.16 0.05 0.00 -0.02 0.00 0.00 56.01 56.35 3kxs n LEU 37 Cb 0.33 -0.78 0.07 0.00 -1.62 0.00 0.00 43.42 41.41 3kxs n LEU 37 CO 0.25 0.78 0.44 -1.22 -1.22 0.00 0.00 177.39 176.42 3kxs n TYR 38 N -3.33 0.00 -0.08 -1.77 4.01 0.15 -4.89 117.16 111.25 3kxs n TYR 38 Ca -0.32 -0.55 -0.07 0.00 -0.16 0.00 0.00 57.90 56.80 3kxs n TYR 38 Cb 1.04 -0.09 -0.00 0.00 -0.31 0.00 0.00 39.34 39.97 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 -0.15 -0.54 -0.72 2.43 -1.42 1.00 114.38 114.98 3kxs h ARG 39 Ca 0.00 0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 59.07 3kxs h ARG 39 Cb 1.07 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.63 3kxs h ARG 39 CO 0.00 -0.10 -0.07 -0.44 -1.51 0.00 0.00 179.97 177.85 3kxs h ASP 40 N -0.15 1.01 -0.53 -3.80 3.32 -1.90 0.15 116.42 114.51 3kxs h ASP 40 Ca 0.16 -0.34 -0.10 0.00 0.02 0.00 0.00 57.03 56.77 3kxs h ASP 40 Cb 0.40 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.66 3kxs h ASP 40 CO -0.41 1.11 -0.05 0.00 -1.72 0.00 0.00 179.24 178.17 3kxs h ALA 41 N 0.93 0.86 -0.71 3.45 0.00 -1.81 -0.37 119.26 121.63 3kxs h ALA 41 Ca 0.14 -0.32 -0.07 0.00 0.00 0.00 0.00 54.91 54.66 3kxs h ALA 41 Cb 0.63 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 3kxs h ALA 41 CO 0.04 0.65 0.18 -0.07 0.00 0.00 0.00 179.25 180.06 3kxs h LEU 42 N 0.90 1.07 -0.79 0.00 3.38 -0.18 -2.75 115.31 116.94 3kxs h LEU 42 Ca 0.15 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 57.90 3kxs h LEU 42 Cb 0.59 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.06 3kxs h LEU 42 CO 0.04 1.02 -0.08 -0.62 0.09 0.00 0.00 178.44 178.89 3kxs n GLU 43 N -4.23 1.38 -1.93 1.13 1.02 0.46 -4.94 120.64 113.53 3kxs n GLU 43 Ca 0.05 -0.79 -0.31 0.00 -0.02 0.00 0.00 57.16 56.09 3kxs n GLU 43 Cb 0.26 -1.48 0.01 0.00 -0.02 0.00 0.00 31.44 30.20 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 -2.16 6.08 0.00 1.62 1.04 -0.16 -4.94 113.70 115.18 3kxs s SER 44 Ca 0.34 1.54 0.00 0.00 0.48 0.00 0.00 55.95 58.31 3kxs s SER 44 Cb 0.20 -2.49 0.00 0.00 0.10 0.00 0.00 66.02 63.83 3kxs s SER 44 CO 0.39 -0.97 0.94 -0.81 0.98 0.00 0.00 173.24 173.77 3kxs n PRO 45 N -2.51 0.96 -4.17 4.02 -0.04 -1.26 -4.82 135.00 127.17 3kxs n PRO 45 Ca 0.07 0.00 -0.26 0.00 -0.04 0.00 0.00 63.50 63.27 3kxs n PRO 45 Cb 0.54 -1.02 -0.07 0.00 -0.04 0.00 0.00 33.50 32.91 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 -1.96 2.57 0.25 0.54 2.02 -1.26 -5.02 118.70 115.84 3kxs s GLU 46 Ca 0.00 -1.07 -0.04 0.00 0.02 0.00 0.00 54.97 53.88 3kxs s GLU 46 Cb 0.00 -2.43 0.29 0.00 0.10 0.00 0.00 34.13 32.09 3kxs s GLU 46 CO 0.00 0.45 1.77 0.45 0.02 0.00 0.00 175.26 177.95 3kxs h HIS 47 N 2.43 0.96 0.00 1.61 3.86 -1.93 -3.46 115.15 118.62 3kxs h HIS 47 Ca -0.47 -0.11 0.00 0.00 -1.16 0.00 0.00 60.37 58.63 3kxs h HIS 47 Cb 1.21 -0.27 0.00 0.00 1.06 0.00 0.00 27.41 29.41 3kxs h HIS 47 CO 0.61 0.82 0.00 0.00 0.86 0.00 0.00 177.93 180.22 3kxs s SER 49 N 0.00 -0.02 0.46 0.00 1.04 -1.26 -4.99 113.70 108.93 3kxs s SER 49 Ca 0.00 -0.00 0.15 0.00 0.48 0.00 0.00 55.95 56.58 3kxs s SER 49 Cb 0.00 0.03 1.11 0.00 0.10 0.00 0.00 66.02 67.26 3kxs s SER 49 CO 0.00 -0.05 2.02 -0.65 0.98 0.00 0.00 173.24 175.55 3kxs h PRO 50 N 2.00 0.28 -0.51 4.02 0.11 -2.00 -1.31 132.00 134.59 3kxs h PRO 50 Ca -0.07 -0.02 -0.10 0.00 0.11 0.00 0.00 66.00 65.93 3kxs h PRO 50 Cb 1.14 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.17 3kxs h PRO 50 CO 0.20 0.18 -0.08 0.45 -0.21 0.00 0.00 178.00 178.55 3kxs h HIS 51 N 0.29 1.02 -0.05 0.65 3.86 -1.95 -1.50 115.15 117.46 3kxs h HIS 51 Ca 0.20 -0.19 -0.01 0.00 -1.16 0.00 0.00 60.37 59.22 3kxs h HIS 51 Cb 0.44 -0.26 -0.00 0.00 1.06 0.00 0.00 27.41 28.65 3kxs h HIS 51 CO -0.00 0.95 -0.00 0.45 0.86 0.00 0.00 177.93 180.19 3kxs h HIS 52 N 0.83 0.10 -0.32 2.45 3.86 -1.53 0.22 115.15 120.76 3kxs h HIS 52 Ca 0.14 -0.02 0.06 0.00 -1.16 0.00 0.00 60.37 59.39 3kxs h HIS 52 Cb 0.61 -0.02 -0.05 0.00 1.06 0.00 0.00 27.41 29.00 3kxs h HIS 52 CO 0.04 0.39 -0.03 1.15 0.86 0.00 0.00 177.93 180.34 3kxs h THR 53 N -0.23 0.73 -0.59 2.45 2.02 -1.32 0.16 112.91 116.14 3kxs h THR 53 Ca 0.01 -0.02 -0.07 0.00 0.77 0.00 0.00 66.41 67.10 3kxs h THR 53 Cb 0.36 0.67 -0.02 0.00 -1.74 0.00 0.00 68.15 67.41 3kxs h THR 53 CO 0.00 0.01 0.09 0.00 0.37 0.00 0.00 175.52 176.00 3kxs h ALA 54 N 1.29 0.78 -0.67 6.16 0.00 -1.23 -2.52 119.26 123.08 3kxs h ALA 54 Ca 0.16 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.74 3kxs h ALA 54 Cb 0.22 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 3kxs h ALA 54 CO -0.29 0.54 0.14 1.25 0.00 0.00 0.00 179.25 180.89 3kxs h LEU 55 N 0.88 1.02 -0.50 0.00 5.85 0.06 -1.58 115.31 121.04 3kxs h LEU 55 Ca 0.18 -0.22 0.08 0.00 0.84 0.00 0.00 57.88 58.75 3kxs h LEU 55 Cb 0.42 -0.27 -0.06 0.00 0.37 0.00 0.00 40.66 41.12 3kxs h LEU 55 CO 0.01 0.99 0.14 0.03 -0.34 0.00 0.00 178.44 179.27 3kxs h ARG 56 N 1.01 0.29 -0.28 1.25 3.08 -0.42 -0.85 114.38 118.46 3kxs h ARG 56 Ca 0.21 -0.02 -0.18 0.00 0.07 0.00 0.00 59.98 60.06 3kxs h ARG 56 Cb 0.38 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.37 3kxs h ARG 56 CO 0.01 0.19 -0.54 1.96 -1.07 0.00 0.00 179.97 180.51 3kxs h GLN 57 N 0.30 0.87 -0.32 0.04 1.08 -1.03 -2.70 115.11 113.34 3kxs h GLN 57 Ca 0.24 -0.55 0.02 0.00 -1.45 0.00 0.00 58.65 56.91 3kxs h GLN 57 Cb 0.29 0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.76 3kxs h GLN 57 CO -0.28 1.19 0.15 0.00 -0.95 0.00 0.00 178.83 178.94 3kxs h ALA 58 N 0.67 0.39 -0.27 3.87 0.00 -0.97 0.46 119.26 123.41 3kxs h ALA 58 Ca 0.01 0.02 0.04 0.00 0.00 0.00 0.00 54.91 54.98 3kxs h ALA 58 Cb 1.15 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.87 3kxs h ALA 58 CO 0.12 -0.23 0.03 0.82 0.00 0.00 0.00 179.25 179.99 3kxs h ILE 59 N 0.32 0.85 -0.43 0.00 2.04 -1.13 -1.99 117.51 117.17 3kxs h ILE 59 Ca 0.14 -0.04 -0.13 0.00 1.00 0.00 0.00 64.86 65.82 3kxs h ILE 59 Cb 0.06 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 36.84 3kxs h ILE 59 CO -0.10 0.02 -0.25 -0.07 0.00 0.00 0.00 178.15 177.75 3kxs h LEU 60 N 0.12 0.92 -0.54 1.44 3.38 -1.09 -1.81 115.31 117.73 3kxs h LEU 60 Ca 0.12 -0.36 0.07 0.00 0.09 0.00 0.00 57.88 57.80 3kxs h LEU 60 Cb 0.14 -0.25 -0.06 0.00 0.09 0.00 0.00 40.66 40.58 3kxs h LEU 60 CO -0.18 1.12 0.23 0.00 0.09 0.00 0.00 178.44 179.69 3kxs h TRP 62 N 0.43 0.54 -0.65 0.00 2.91 -1.27 -0.67 115.95 117.24 3kxs h TRP 62 Ca 0.26 -0.02 0.11 0.00 1.13 0.00 0.00 58.89 60.37 3kxs h TRP 62 Cb 0.24 -0.17 -0.08 0.00 -0.51 0.00 0.00 29.16 28.64 3kxs h TRP 62 CO -0.14 0.44 0.22 0.78 -1.03 0.00 0.00 178.44 178.71 3kxs h GLY 63 N 0.49 0.92 0.93 2.65 0.00 -0.70 -1.06 103.07 106.30 3kxs h GLY 63 Ca 0.13 -0.10 -0.01 0.00 0.00 0.00 0.00 47.33 47.35 3kxs h GLY 63 CO -0.02 -0.07 0.15 -0.55 0.00 0.00 0.00 176.54 176.05 3kxs h ASP 64 N 0.38 0.42 -0.48 0.19 3.32 0.16 0.18 116.42 120.59 3kxs h ASP 64 Ca 0.34 -0.14 -0.00 0.00 0.02 0.00 0.00 57.03 57.25 3kxs h ASP 64 Cb 0.48 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.90 3kxs h ASP 64 CO -0.36 0.44 0.28 -0.07 -1.72 0.00 0.00 179.24 177.81 3kxs h LEU 65 N 0.37 0.58 -0.67 1.55 3.38 -0.87 -1.35 115.31 118.29 3kxs h LEU 65 Ca 0.11 -0.07 -0.14 0.00 0.09 0.00 0.00 57.88 57.87 3kxs h LEU 65 Cb 0.14 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 3kxs h LEU 65 CO -0.01 0.48 -0.48 0.24 0.09 0.00 0.00 178.44 178.76 3kxs h MET 66 N 0.64 0.46 -0.50 1.13 2.86 -0.97 -0.33 114.93 118.22 3kxs h MET 66 Ca 0.17 -0.26 -0.07 0.00 -2.06 0.00 0.00 59.70 57.48 3kxs h MET 66 Cb 0.01 0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 3kxs h MET 66 CO -0.03 0.84 0.05 1.15 1.06 0.00 0.00 176.91 179.97 3kxs h THR 67 N 0.37 1.26 -0.17 2.22 2.02 -0.08 0.10 112.91 118.62 3kxs h THR 67 Ca 0.02 -1.00 -0.04 0.00 0.77 0.00 0.00 66.41 66.17 3kxs h THR 67 Cb 0.97 0.92 -0.01 0.00 -1.74 0.00 0.00 68.15 68.30 3kxs h THR 67 CO 0.09 0.35 -0.03 0.25 0.37 0.00 0.00 175.52 176.55 3kxs h LEU 68 N 0.72 0.33 -0.97 2.58 5.85 -1.21 -0.67 115.31 121.94 3kxs h LEU 68 Ca 0.15 -0.35 -0.02 0.00 0.84 0.00 0.00 57.88 58.50 3kxs h LEU 68 Cb 0.45 -0.09 -0.04 0.00 0.37 0.00 0.00 40.66 41.35 3kxs h LEU 68 CO 0.02 0.61 0.47 0.00 -0.34 0.00 0.00 178.44 179.19 3kxs h ALA 69 N 0.73 1.22 -0.05 1.25 0.00 -0.93 -1.55 119.26 119.92 3kxs h ALA 69 Ca 0.05 -0.13 -0.17 0.00 0.00 0.00 0.00 54.91 54.66 3kxs h ALA 69 Cb 0.46 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3kxs h ALA 69 CO 0.02 0.63 -0.71 0.00 0.00 0.00 0.00 179.25 179.19 3kxs h THR 70 N 1.19 1.41 0.22 0.00 1.03 -0.74 -1.96 112.91 114.07 3kxs h THR 70 Ca 0.30 -2.18 -0.01 0.00 -0.01 0.00 0.00 66.41 64.51 3kxs h THR 70 Cb 0.03 2.15 0.00 0.00 -1.07 0.00 0.00 68.15 69.25 3kxs h THR 70 CO -0.05 0.65 -0.11 -0.25 -0.01 0.00 0.00 175.52 175.75 3kxs h TRP 71 N 0.19 -0.27 -0.44 0.00 7.01 -0.71 0.27 115.95 121.99 3kxs h TRP 71 Ca -0.02 -0.01 0.05 0.00 2.11 0.00 0.00 58.89 61.02 3kxs h TRP 71 Cb 1.26 0.09 -0.05 0.00 -2.10 0.00 0.00 29.16 28.36 3kxs h TRP 71 CO 0.03 -0.12 0.17 0.28 -2.79 0.00 0.00 178.44 176.00 3kxs h VAL 72 N -0.36 0.88 -0.78 2.65 2.07 -1.31 0.02 116.25 119.42 3kxs h VAL 72 Ca -0.03 -0.12 -0.03 0.00 0.82 0.00 0.00 66.70 67.34 3kxs h VAL 72 Cb 0.28 0.51 -0.04 0.00 -1.52 0.00 0.00 31.29 30.51 3kxs h VAL 72 CO 0.05 0.06 0.37 1.23 0.02 0.00 0.00 177.57 179.30 3kxs h GLY 73 N 0.34 1.20 1.65 2.17 0.00 -1.22 0.45 103.07 107.66 3kxs h GLY 73 Ca 0.20 -0.59 -0.24 0.00 0.00 0.00 0.00 47.33 46.71 3kxs h GLY 73 CO -0.20 0.56 -1.04 -0.84 0.00 0.00 0.00 176.54 175.03 3kxs h THR 74 N 1.11 1.47 0.00 4.70 2.02 -0.55 -3.37 112.91 118.29 3kxs h THR 74 Ca 0.27 -2.75 -0.35 0.00 0.77 0.00 0.00 66.41 64.35 3kxs h THR 74 Cb 0.12 2.64 -0.06 0.00 -1.74 0.00 0.00 68.15 69.11 3kxs h THR 74 CO -0.03 0.81 -2.32 0.59 0.37 0.00 0.00 175.52 174.93 3kxs n ASN 75 N -3.63 2.19 -2.12 4.18 3.02 -0.04 -4.63 115.26 114.23 3kxs n ASN 75 Ca -0.06 -0.12 -0.26 0.00 -0.03 0.00 0.00 54.58 54.11 3kxs n ASN 75 Cb 0.90 -0.37 0.13 0.00 -0.61 0.00 0.00 39.78 39.83 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 -3.19 6.67 0.00 3.41 4.77 0.16 -4.95 117.00 123.87 3kxs n LEU 76 Ca -0.41 -3.99 0.00 0.00 -0.03 0.00 0.00 56.01 51.58 3kxs n LEU 76 Cb 0.94 -0.83 0.00 0.00 -2.33 0.00 0.00 43.42 41.19 3kxs n LEU 76 CO 0.23 1.33 0.00 -1.84 -1.33 0.00 0.00 177.39 175.78 3kxs n GLU 77 N -1.02 0.00 -2.42 3.23 0.28 -1.25 -4.92 120.64 114.54 3kxs n GLU 77 Ca 0.57 0.00 -0.03 0.00 -0.16 0.00 0.00 57.16 57.53 3kxs n GLU 77 Cb 1.14 0.00 0.06 0.00 1.43 0.00 0.00 31.44 34.06 3kxs n GLU 77 CO 0.00 0.00 0.00 -3.47 -0.16 0.00 0.00 177.13 173.50 3kxs n ASP 78 N 0.00 -1.17 -2.31 -1.84 4.64 -1.26 -4.58 116.55 110.03 3kxs n ASP 78 Ca 0.00 -1.85 -0.00 0.00 -1.38 0.00 0.00 54.79 51.56 3kxs n ASP 78 Cb 0.00 0.71 -0.00 0.00 -1.04 0.00 0.00 41.12 40.79 3kxs n ASP 78 CO 0.00 0.00 0.00 -2.65 -0.82 0.00 0.00 177.20 173.73 3kxs n PRO 79 N -0.69 0.02 -1.83 -0.67 -0.02 -1.26 -4.34 135.00 126.21 3kxs n PRO 79 Ca -0.13 -0.01 0.00 0.00 -2.02 0.00 0.00 63.50 61.34 3kxs n PRO 79 Cb 0.72 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.70 3kxs n PRO 79 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kxs n ALA 80 N 2.62 -0.57 -0.91 3.55 0.00 -1.26 -4.60 120.51 119.34 3kxs n ALA 80 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.23 3kxs n ALA 80 Cb 0.01 -0.38 0.13 0.00 0.00 0.00 0.00 19.45 19.21 3kxs n ALA 80 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3kxs n SER 81 N -0.46 4.32 0.06 0.00 7.64 -1.26 -4.62 113.62 119.30 3kxs n SER 81 Ca 0.00 -3.37 0.01 0.00 1.01 0.00 0.00 58.87 56.51 3kxs n SER 81 Cb 0.28 -0.82 0.04 0.00 -1.01 0.00 0.00 64.21 62.70 3kxs n SER 81 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3kxs n ARG 82 N -0.80 0.01 0.00 1.43 1.74 -1.26 -1.50 116.66 116.28 3kxs n ARG 82 Ca 0.50 0.24 0.00 0.00 -0.77 0.00 0.00 57.85 57.82 3kxs n ARG 82 Cb 1.32 -2.02 0.00 0.00 -1.02 0.00 0.00 32.46 30.74 3kxs n ARG 82 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3kxs n ASP 83 N -1.37 0.81 -0.14 0.55 9.92 -1.26 -4.40 116.55 120.66 3kxs n ASP 83 Ca -0.00 -0.93 -0.09 0.00 -0.53 0.00 0.00 54.79 53.24 3kxs n ASP 83 Cb 0.48 0.13 -0.04 0.00 -0.64 0.00 0.00 41.12 41.05 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 0.00 -1.38 -8.58 0.64 6.46 -1.64 -0.68 115.31 110.13 3kxs h LEU 84 Ca 0.00 0.22 -0.70 0.00 -0.12 0.00 0.00 57.88 57.28 3kxs h LEU 84 Cb 0.02 0.61 -0.21 0.00 -0.73 0.00 0.00 40.66 40.36 3kxs h LEU 84 CO 0.00 -0.36 -0.47 0.54 -0.62 0.00 0.00 178.44 177.54 3kxs s VAL 85 N -5.88 5.15 0.00 1.05 0.11 -1.26 -1.42 120.40 118.15 3kxs s VAL 85 Ca -0.15 -0.48 0.00 0.00 -2.93 0.00 0.00 61.98 58.43 3kxs s VAL 85 Cb 0.12 -3.76 0.00 0.00 -1.53 0.00 0.00 36.38 31.21 3kxs s VAL 85 CO 0.66 -0.15 0.00 0.52 -3.33 0.00 0.00 175.10 172.80 3kxs n VAL 86 N 5.11 0.00 -0.11 2.04 0.31 -1.23 -4.27 118.33 120.18 3kxs n VAL 86 Ca -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.21 3kxs n VAL 86 Cb 0.48 0.00 0.29 0.00 -0.91 0.00 0.00 33.84 33.70 3kxs n VAL 86 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 3kxs h SER 87 N 0.00 0.68 -0.50 4.52 0.02 -1.01 0.60 113.55 117.86 3kxs h SER 87 Ca 0.00 -0.06 -0.04 0.00 -0.84 0.00 0.00 61.79 60.85 3kxs h SER 87 Cb 0.00 -0.17 -0.03 0.00 0.14 0.00 0.00 62.40 62.34 3kxs h SER 87 CO 0.00 0.58 0.18 0.22 -1.14 0.00 0.00 176.83 176.67 3kxs h TYR 88 N 0.76 0.82 -0.00 3.45 3.20 -1.46 0.38 116.97 124.12 3kxs h TYR 88 Ca 0.19 -0.05 -0.00 0.00 3.14 0.00 0.00 58.73 62.01 3kxs h TYR 88 Cb 0.07 -0.25 0.00 0.00 1.54 0.00 0.00 36.73 38.09 3kxs h TYR 88 CO 0.01 0.66 -0.00 0.28 -1.64 0.00 0.00 178.16 177.46 3kxs h VAL 89 N 0.79 1.47 -0.05 1.81 2.07 -1.59 0.49 116.25 121.25 3kxs h VAL 89 Ca 0.18 -1.40 0.04 0.00 0.82 0.00 0.00 66.70 66.34 3kxs h VAL 89 Cb 0.21 2.42 -0.05 0.00 -1.52 0.00 0.00 31.29 32.35 3kxs h VAL 89 CO -0.01 0.36 -0.23 0.78 0.02 0.00 0.00 177.57 178.49 3kxs h ASN 90 N -0.58 -0.69 -0.14 0.57 -0.26 -0.83 0.44 115.58 114.09 3kxs h ASN 90 Ca -0.00 0.10 -0.01 0.00 -0.56 0.00 0.00 56.30 55.83 3kxs h ASN 90 Cb 0.60 0.29 -0.01 0.00 -1.06 0.00 0.00 38.32 38.14 3kxs h ASN 90 CO 0.00 -0.29 0.06 0.74 -1.06 0.00 0.00 177.43 176.88 3kxs h THR 91 N -0.34 1.15 0.00 2.81 2.02 -0.29 0.84 112.91 119.11 3kxs h THR 91 Ca 0.07 -0.46 0.00 0.00 0.77 0.00 0.00 66.41 66.80 3kxs h THR 91 Cb 0.44 1.20 0.00 0.00 -1.74 0.00 0.00 68.15 68.05 3kxs h THR 91 CO -0.24 0.14 -1.02 0.59 0.37 0.00 0.00 175.52 175.36 3kxs n ASN 92 N -4.88 0.69 0.00 4.18 5.03 0.17 -4.55 115.26 115.89 3kxs n ASN 92 Ca -0.05 0.13 0.00 0.00 0.87 0.00 0.00 54.58 55.53 3kxs n ASN 92 Cb 0.12 0.61 0.00 0.00 -1.02 0.00 0.00 39.78 39.49 3kxs n ASN 92 CO 0.00 0.00 0.00 0.55 -1.83 0.00 0.00 177.26 175.98 3kxs n VAL 93 N -2.35 0.00 -0.31 2.41 3.14 0.14 -4.78 118.33 116.58 3kxs n VAL 93 Ca 0.01 -0.20 -0.00 0.00 -2.96 0.00 0.00 64.34 61.18 3kxs n VAL 93 Cb 0.50 1.30 0.12 0.00 -1.06 0.00 0.00 33.84 34.71 3kxs n VAL 93 CO 0.00 0.00 0.00 1.23 -6.46 0.00 0.00 176.83 171.60 3kxs h GLY 94 N 0.00 1.25 0.84 7.55 0.00 0.41 -2.81 103.07 110.31 3kxs h GLY 94 Ca 0.00 -0.39 -0.04 0.00 0.00 0.00 0.00 47.33 46.90 3kxs h GLY 94 CO 0.00 0.30 -0.01 -2.00 0.00 0.00 0.00 176.54 174.83 3kxs h LEU 95 N 1.00 0.41 -0.52 3.11 5.85 -1.87 0.65 115.31 123.96 3kxs h LEU 95 Ca 0.35 -0.32 0.10 0.00 0.84 0.00 0.00 57.88 58.85 3kxs h LEU 95 Cb 0.09 -0.11 -0.08 0.00 0.37 0.00 0.00 40.66 40.93 3kxs h LEU 95 CO -0.15 0.63 0.05 0.50 -0.34 0.00 0.00 178.44 179.14 3kxs h LYS 96 N 0.19 0.17 -0.01 1.25 3.64 -1.85 0.06 116.57 120.01 3kxs h LYS 96 Ca 0.07 -0.01 -0.15 0.00 -1.27 0.00 0.00 60.65 59.29 3kxs h LYS 96 Cb 0.43 -0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.19 3kxs h LYS 96 CO 0.01 0.11 -0.68 0.74 -2.27 0.00 0.00 179.45 177.37 3kxs h PHE 97 N 0.17 0.09 -0.57 1.91 0.04 -1.21 -2.35 116.94 115.02 3kxs h PHE 97 Ca 0.26 -0.04 -0.08 0.00 2.80 0.00 0.00 57.97 60.91 3kxs h PHE 97 Cb 0.39 -0.01 -0.02 0.00 2.20 0.00 0.00 35.95 38.50 3kxs h PHE 97 CO -0.28 0.72 0.02 0.00 -0.60 0.00 0.00 178.31 178.18 3kxs h ARG 98 N 0.05 0.97 -0.19 1.51 3.08 0.16 -1.10 114.38 118.85 3kxs h ARG 98 Ca -0.01 -0.28 -0.01 0.00 0.07 0.00 0.00 59.98 59.75 3kxs h ARG 98 Cb 1.20 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 31.14 3kxs h ARG 98 CO 0.09 0.94 0.06 1.96 -1.07 0.00 0.00 179.97 181.96 3kxs h GLN 99 N 0.90 0.29 -0.61 0.04 4.20 -0.90 -0.15 115.11 118.87 3kxs h GLN 99 Ca 0.17 -0.06 -0.07 0.00 0.06 0.00 0.00 58.65 58.75 3kxs h GLN 99 Cb 0.49 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 28.21 3kxs h GLN 99 CO 0.02 0.39 0.10 1.25 -0.67 0.00 0.00 178.83 179.92 3kxs h LEU 100 N 0.14 0.97 -0.07 1.46 5.85 -1.20 0.35 115.31 122.81 3kxs h LEU 100 Ca 0.06 -0.26 -0.06 0.00 0.84 0.00 0.00 57.88 58.47 3kxs h LEU 100 Cb 0.21 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 40.99 3kxs h LEU 100 CO -0.00 0.98 -0.18 -0.07 -0.34 0.00 0.00 178.44 178.83 3kxs h LEU 101 N 0.92 0.27 -0.57 2.25 3.38 -1.15 -2.56 115.31 117.87 3kxs h LEU 101 Ca 0.19 -0.60 0.04 0.00 0.09 0.00 0.00 57.88 57.59 3kxs h LEU 101 Cb 0.42 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 41.05 3kxs h LEU 101 CO 0.01 0.82 0.33 -0.25 0.09 0.00 0.00 178.44 179.44 3kxs h TRP 102 N -0.26 0.61 0.20 1.13 7.01 -0.74 0.31 115.95 124.21 3kxs h TRP 102 Ca -0.00 0.02 0.01 0.00 2.11 0.00 0.00 58.89 61.03 3kxs h TRP 102 Cb 0.79 -0.19 -0.04 0.00 -2.10 0.00 0.00 29.16 27.62 3kxs h TRP 102 CO 0.12 0.33 -0.46 0.35 -2.79 0.00 0.00 178.44 175.99 3kxs h PHE 103 N 0.64 -1.29 -0.76 2.65 3.57 -0.19 0.29 116.94 121.85 3kxs h PHE 103 Ca 0.24 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.73 3kxs h PHE 103 Cb 0.07 0.54 -0.03 0.00 2.79 0.00 0.00 35.95 39.31 3kxs h PHE 103 CO -0.07 -0.56 0.34 0.45 -2.23 0.00 0.00 178.31 176.23 3kxs h HIS 104 N -0.74 1.12 -0.56 0.41 3.86 -1.12 -0.37 115.15 117.75 3kxs h HIS 104 Ca -0.00 -0.06 -0.05 0.00 -1.16 0.00 0.00 60.37 59.10 3kxs h HIS 104 Cb 0.73 -0.34 -0.02 0.00 1.06 0.00 0.00 27.41 28.84 3kxs h HIS 104 CO -0.36 0.83 0.17 0.82 0.86 0.00 0.00 177.93 180.25 3kxs h ILE 105 N 1.10 1.24 -0.19 2.45 2.04 -0.43 -1.90 117.51 121.81 3kxs h ILE 105 Ca 0.26 -0.82 -0.13 0.00 1.00 0.00 0.00 64.86 65.18 3kxs h ILE 105 Cb 0.15 0.71 -0.01 0.00 -0.74 0.00 0.00 36.82 36.93 3kxs h ILE 105 CO -0.03 0.30 -0.42 0.28 0.00 0.00 0.00 178.15 178.29 3kxs h SER 106 N 0.79 0.49 0.01 1.72 0.02 0.02 -1.18 113.55 115.41 3kxs h SER 106 Ca 0.18 -0.22 -0.10 0.00 -0.84 0.00 0.00 61.79 60.82 3kxs h SER 106 Cb 0.29 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.68 3kxs h SER 106 CO -0.00 0.85 -0.29 0.00 -1.14 0.00 0.00 176.83 176.25 3kxs h LEU 108 N 0.37 0.90 -0.01 0.00 3.38 -0.85 0.04 115.31 119.15 3kxs h LEU 108 Ca 0.05 -0.64 -0.02 0.00 0.09 0.00 0.00 57.88 57.37 3kxs h LEU 108 Cb 0.69 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.18 3kxs h LEU 108 CO 0.05 1.44 -0.06 0.74 0.09 0.00 0.00 178.44 180.70 3kxs h THR 109 N 0.48 1.55 0.00 0.22 2.02 -0.94 -3.37 112.91 112.85 3kxs h THR 109 Ca -0.08 -1.69 0.00 0.00 0.77 0.00 0.00 66.41 65.41 3kxs h THR 109 Cb 1.50 2.66 0.00 0.00 -1.74 0.00 0.00 68.15 70.57 3kxs h THR 109 CO 0.17 0.45 -1.39 0.49 0.37 0.00 0.00 175.52 175.61 3kxs n PHE 110 N -4.69 0.00 0.00 3.16 3.01 0.18 -5.09 117.46 114.03 3kxs n PHE 110 Ca -0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.37 3kxs n PHE 110 Cb 0.38 -0.20 0.00 0.00 -0.01 0.00 0.00 39.48 39.65 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 1.41 0.81 0.06 1.37 0.00 0.00 -4.63 105.19 104.22 3kxs n GLY 111 Ca 0.01 -1.51 -0.12 0.00 0.00 0.00 0.00 46.02 44.39 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 -0.04 -0.40 1.61 2.43 -1.88 -2.74 114.38 113.35 3kxs h ARG 112 Ca 0.00 0.00 0.04 0.00 -0.81 0.00 0.00 59.98 59.21 3kxs h ARG 112 Cb 0.00 0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 29.52 3kxs h ARG 112 CO 0.00 -0.03 0.18 0.93 -1.51 0.00 0.00 179.97 179.54 3kxs h GLU 113 N -0.04 0.35 -0.88 0.20 5.08 -1.94 0.48 114.58 117.83 3kxs h GLU 113 Ca 0.01 -0.02 0.07 0.00 -1.00 0.00 0.00 59.36 58.41 3kxs h GLU 113 Cb 0.05 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.15 3kxs h GLU 113 CO -0.02 0.23 0.55 1.15 -1.00 0.00 0.00 179.01 179.93 3kxs h THR 114 N 0.36 1.02 -0.39 1.13 2.02 -1.80 0.76 112.91 116.02 3kxs h THR 114 Ca 0.18 -0.34 -0.15 0.00 0.77 0.00 0.00 66.41 66.87 3kxs h THR 114 Cb 0.12 -0.04 -0.01 0.00 -1.74 0.00 0.00 68.15 66.48 3kxs h THR 114 CO -0.15 0.18 -0.34 0.58 0.37 0.00 0.00 175.52 176.16 3kxs h VAL 115 N 0.98 1.27 -0.78 3.16 2.07 -1.04 -0.90 116.25 121.01 3kxs h VAL 115 Ca 0.39 -1.51 -0.04 0.00 0.82 0.00 0.00 66.70 66.36 3kxs h VAL 115 Cb 0.21 1.36 -0.04 0.00 -1.52 0.00 0.00 31.29 31.31 3kxs h VAL 115 CO -0.19 0.51 0.34 -0.07 0.02 0.00 0.00 177.57 178.18 3kxs h LEU 116 N 0.73 1.05 -0.43 2.57 3.38 -0.39 -0.89 115.31 121.34 3kxs h LEU 116 Ca 0.07 -0.15 -0.13 0.00 0.09 0.00 0.00 57.88 57.77 3kxs h LEU 116 Cb 0.93 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.40 3kxs h LEU 116 CO 0.09 0.92 -0.22 -0.33 0.09 0.00 0.00 178.44 178.98 3kxs h GLU 117 N 1.13 0.92 -0.45 1.13 5.08 -0.69 -0.73 114.58 120.97 3kxs h GLU 117 Ca 0.27 -0.40 0.02 0.00 -1.00 0.00 0.00 59.36 58.24 3kxs h GLU 117 Cb 0.17 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 3kxs h GLU 117 CO -0.03 1.06 0.27 -0.92 -1.00 0.00 0.00 179.01 178.40 3kxs h TYR 118 N 0.75 0.51 -0.20 4.33 5.03 -0.97 -1.42 116.97 125.00 3kxs h TYR 118 Ca 0.10 0.01 0.01 0.00 2.58 0.00 0.00 58.73 61.43 3kxs h TYR 118 Cb 0.79 -0.17 -0.02 0.00 1.55 0.00 0.00 36.73 38.89 3kxs h TYR 118 CO 0.06 0.30 0.10 -0.07 -1.32 0.00 0.00 178.16 177.23 3kxs h LEU 119 N 0.55 0.15 -0.20 2.82 3.38 -0.94 0.61 115.31 121.68 3kxs h LEU 119 Ca 0.18 0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.19 3kxs h LEU 119 Cb -0.01 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 40.68 3kxs h LEU 119 CO -0.07 0.11 -0.06 0.58 0.09 0.00 0.00 178.44 179.10 3kxs h VAL 120 N 0.21 0.78 -0.44 1.22 2.07 -1.02 -0.24 116.25 118.83 3kxs h VAL 120 Ca 0.08 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.51 3kxs h VAL 120 Cb 0.02 0.78 -0.01 0.00 -1.52 0.00 0.00 31.29 30.55 3kxs h VAL 120 CO -0.05 0.00 -0.09 0.28 0.02 0.00 0.00 177.57 177.73 3kxs h SER 121 N -0.01 0.85 -0.66 0.57 0.02 -1.05 -2.65 113.55 110.62 3kxs h SER 121 Ca 0.10 -0.35 -0.05 0.00 -0.84 0.00 0.00 61.79 60.65 3kxs h SER 121 Cb 0.16 -0.23 -0.03 0.00 0.14 0.00 0.00 62.40 62.44 3kxs h SER 121 CO -0.21 1.00 0.22 0.15 -1.14 0.00 0.00 176.83 176.85 3kxs h PHE 122 N 0.68 1.04 -0.33 3.45 3.04 0.31 -1.52 116.94 123.61 3kxs h PHE 122 Ca 0.11 -0.10 0.06 0.00 3.98 0.00 0.00 57.97 62.03 3kxs h PHE 122 Cb 0.62 -0.30 -0.08 0.00 2.56 0.00 0.00 35.95 38.74 3kxs h PHE 122 CO 0.05 0.83 -0.40 0.78 -2.02 0.00 0.00 178.31 177.55 3kxs h GLY 123 N 0.94 -0.53 1.90 2.40 0.00 -0.83 0.13 103.07 107.08 3kxs h GLY 123 Ca 0.21 0.51 -0.07 0.00 0.00 0.00 0.00 47.33 47.99 3kxs h GLY 123 CO -0.01 -0.20 -0.27 -0.24 0.00 0.00 0.00 176.54 175.83 3kxs h VAL 124 N -0.35 1.22 0.50 4.60 3.04 -1.32 -0.70 116.25 123.23 3kxs h VAL 124 Ca 0.13 -1.05 -0.02 0.00 -1.01 0.00 0.00 66.70 64.75 3kxs h VAL 124 Cb 0.58 1.47 0.00 0.00 -2.01 0.00 0.00 31.29 31.34 3kxs h VAL 124 CO -0.52 0.31 -0.24 -0.25 -1.01 0.00 0.00 177.57 175.86 3kxs h TRP 125 N 0.11 -0.62 -0.63 3.17 7.01 -0.44 -2.57 115.95 121.98 3kxs h TRP 125 Ca 0.02 -0.01 0.04 0.00 2.11 0.00 0.00 58.89 61.04 3kxs h TRP 125 Cb 0.54 0.21 -0.04 0.00 -2.10 0.00 0.00 29.16 27.77 3kxs h TRP 125 CO 0.00 -0.30 0.42 0.97 -2.79 0.00 0.00 178.44 176.74 3kxs h ILE 126 N -1.02 1.07 0.00 2.65 6.09 -0.63 -1.59 117.51 124.08 3kxs h ILE 126 Ca -0.07 -0.25 0.00 0.00 -1.37 0.00 0.00 64.86 63.17 3kxs h ILE 126 Cb 0.60 0.28 0.00 0.00 0.47 0.00 0.00 36.82 38.17 3kxs h ILE 126 CO 0.11 0.13 0.00 0.54 -3.07 0.00 0.00 178.15 175.86 3kxs n ARG 127 N -4.47 0.10 -2.38 2.19 1.74 -0.28 -4.75 116.66 108.81 3kxs n ARG 127 Ca 0.08 0.19 -0.41 0.00 -0.77 0.00 0.00 57.85 56.94 3kxs n ARG 127 Cb 0.15 -1.64 -0.04 0.00 -1.02 0.00 0.00 32.46 29.92 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 -3.08 3.49 0.46 0.55 2.01 -0.60 -4.98 115.64 113.49 3kxs s THR 128 Ca 0.10 1.33 -0.23 0.00 0.31 0.00 0.00 61.69 63.19 3kxs s THR 128 Cb 0.13 -3.85 -0.07 0.00 0.01 0.00 0.00 72.50 68.72 3kxs s THR 128 CO 0.46 0.25 1.19 -2.84 -0.69 0.00 0.00 174.62 172.98 3kxs s PRO 129 N -0.66 3.76 0.19 4.92 0.02 -1.26 -4.67 135.00 137.29 3kxs s PRO 129 Ca 0.50 1.83 -0.19 0.00 0.02 0.00 0.00 61.00 63.16 3kxs s PRO 129 Cb -0.33 -2.44 0.14 0.00 0.02 0.00 0.00 34.50 31.89 3kxs s PRO 129 CO 0.39 -0.57 1.60 -1.35 -0.33 0.00 0.00 177.00 176.75 3kxs h PRO 130 N 2.10 -0.13 -0.08 5.54 0.11 -1.93 0.17 132.00 137.78 3kxs h PRO 130 Ca -0.49 0.01 0.02 0.00 0.11 0.00 0.00 66.00 65.65 3kxs h PRO 130 Cb 1.25 0.03 -0.00 0.00 0.11 0.00 0.00 31.00 32.39 3kxs h PRO 130 CO 0.60 -0.09 0.32 0.00 -0.21 0.00 0.00 178.00 178.62 3kxs h ALA 131 N 1.13 1.47 -0.03 -0.75 0.00 -2.04 -0.74 119.26 118.31 3kxs h ALA 131 Ca 0.24 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.14 3kxs h ALA 131 Cb 0.52 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.31 3kxs h ALA 131 CO -0.62 -0.36 0.00 0.00 0.00 0.00 0.00 179.25 178.27 3kxs n ALA 132 N -2.01 2.44 -2.19 0.00 0.00 0.50 -5.07 120.51 114.18 3kxs n ALA 132 Ca -0.00 -0.62 -0.41 0.00 0.00 0.00 0.00 53.44 52.41 3kxs n ALA 132 Cb 0.39 -0.21 -0.04 0.00 0.00 0.00 0.00 19.45 19.60 3kxs n ALA 132 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.50 178.00 3kxs s ARG 133 N -0.57 4.53 0.32 0.00 3.52 -0.29 -4.90 118.95 121.56 3kxs s ARG 133 Ca 0.08 1.74 -0.29 0.00 -0.13 0.00 0.00 55.73 57.13 3kxs s ARG 133 Cb 0.05 -3.30 -0.13 0.00 -1.56 0.00 0.00 34.95 30.02 3kxs s ARG 133 CO 0.08 -0.05 1.32 -2.30 -0.81 0.00 0.00 175.30 173.54 3kxs n PRO 134 N 2.90 2.10 0.27 5.12 -0.02 -1.26 -4.87 135.00 139.23 3kxs n PRO 134 Ca 0.05 0.74 0.11 0.00 -2.02 0.00 0.00 63.50 62.38 3kxs n PRO 134 Cb 0.46 -2.34 0.74 0.00 -0.02 0.00 0.00 33.50 32.35 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 2.98 0.00 -5.01 0.52 0.13 -1.97 -3.40 132.00 125.25 3kxs h PRO 135 Ca -0.46 0.00 -0.66 0.00 -0.87 0.00 0.00 66.00 64.02 3kxs h PRO 135 Cb 1.28 0.00 -0.27 0.00 0.13 0.00 0.00 31.00 32.14 3kxs h PRO 135 CO 0.66 0.00 -0.71 -0.80 -0.23 0.00 0.00 178.00 176.92 3kxs s ASN 136 N -6.70 4.42 0.70 1.44 -0.87 -1.26 -5.10 114.94 107.57 3kxs s ASN 136 Ca -0.05 -0.36 -0.16 0.00 -1.57 0.00 0.00 52.86 50.72 3kxs s ASN 136 Cb 0.16 -1.76 0.00 0.00 -0.02 0.00 0.00 41.25 39.63 3kxs s ASN 136 CO 0.63 -0.01 1.05 0.00 -2.57 0.00 0.00 177.10 176.19 3kxs n ALA 137 N 4.74 0.11 -1.19 0.60 0.00 -1.26 -4.96 120.51 118.54 3kxs n ALA 137 Ca -0.18 -0.14 -0.30 0.00 0.00 0.00 0.00 53.44 52.82 3kxs n ALA 137 Cb 0.51 -2.17 0.14 0.00 0.00 0.00 0.00 19.45 17.93 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 -3.33 1.29 0.10 0.00 0.04 -1.26 -5.03 135.00 126.81 3kxs s PRO 138 Ca 0.76 0.85 0.08 0.00 0.04 0.00 0.00 61.00 62.72 3kxs s PRO 138 Cb -0.36 -1.81 -0.03 0.00 0.04 0.00 0.00 34.50 32.34 3kxs s PRO 138 CO 0.48 -2.23 -0.19 0.96 0.04 0.00 0.00 177.00 176.06 3kxs s ILE 139 N -2.92 1.60 -0.43 0.56 -5.25 -1.26 -4.97 121.20 108.52 3kxs s ILE 139 Ca 0.63 -1.53 -0.21 0.00 -0.99 0.00 0.00 60.65 58.56 3kxs s ILE 139 Cb -0.18 -1.49 0.02 0.00 2.95 0.00 0.00 42.46 43.77 3kxs s ILE 139 CO 0.57 -0.12 0.64 -0.22 -1.79 0.00 0.00 174.94 174.02 3kxs s LEU 140 N -1.94 4.50 0.00 0.37 2.96 -1.26 -4.97 118.68 118.34 3kxs s LEU 140 Ca 0.06 -0.33 0.00 0.00 -0.22 0.00 0.00 54.13 53.64 3kxs s LEU 140 Cb -0.10 -2.73 0.00 0.00 0.50 0.00 0.00 46.19 43.87 3kxs s LEU 140 CO 0.04 -0.77 0.00 -1.20 -1.32 0.00 0.00 176.35 173.10 3kxs n SER 141 N 6.25 0.00 0.00 3.68 7.64 -1.26 -5.17 113.62 124.76 3kxs n SER 141 Ca -0.02 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.86 3kxs n SER 141 Cb 0.48 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.68 3kxs n SER 141 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38