#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 4.37 -0.14 7.83 3.68 -1.26 -5.09 116.67 126.06 3kxs s ASP 2 Ca 0.00 -2.47 -0.04 0.00 2.13 0.00 0.00 52.55 52.17 3kxs s ASP 2 Cb 0.00 -1.46 -0.03 0.00 -1.45 0.00 0.00 42.92 39.98 3kxs s ASP 2 CO 0.00 -0.31 -0.02 -0.63 0.13 0.00 0.00 175.17 174.33 3kxs s ILE 3 N 0.48 4.05 -0.30 4.11 1.01 -1.26 -5.08 121.20 124.21 3kxs s ILE 3 Ca 0.14 -0.31 -0.07 0.00 0.00 0.00 0.00 60.65 60.41 3kxs s ILE 3 Cb -0.22 -2.76 0.01 0.00 0.01 0.00 0.00 42.46 39.50 3kxs s ILE 3 CO -0.06 0.51 0.08 -0.62 0.00 0.00 0.00 174.94 174.85 3kxs s ASP 4 N 0.08 5.12 0.62 3.58 -1.08 -1.26 -4.98 116.67 118.75 3kxs s ASP 4 Ca 0.00 -0.75 0.36 0.00 -0.52 0.00 0.00 52.55 51.65 3kxs s ASP 4 Cb -0.13 -1.87 2.05 0.00 -1.46 0.00 0.00 42.92 41.51 3kxs s ASP 4 CO 0.02 -0.20 2.30 1.55 0.52 0.00 0.00 175.17 179.36 3kxs h PRO 5 N 8.23 0.00 0.00 4.34 0.13 -1.98 -0.81 132.00 141.91 3kxs h PRO 5 Ca -0.31 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.81 3kxs h PRO 5 Cb 1.12 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.25 3kxs h PRO 5 CO 0.60 0.01 -0.06 1.88 -0.23 0.00 0.00 178.00 180.20 3kxs h TYR 6 N 0.00 0.00 -0.54 1.56 -1.99 -1.92 -3.41 116.97 110.68 3kxs h TYR 6 Ca -0.00 0.00 -0.07 0.00 2.00 0.00 0.00 58.73 60.66 3kxs h TYR 6 Cb 0.02 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 38.73 3kxs h TYR 6 CO 0.00 0.06 0.07 -0.22 -0.00 0.00 0.00 178.16 178.07 3kxs h LYS 7 N 0.00 0.90 0.00 4.88 3.64 -1.08 0.18 116.57 125.09 3kxs h LYS 7 Ca -0.00 -0.25 0.00 0.00 -1.27 0.00 0.00 60.65 59.13 3kxs h LYS 7 Cb 1.00 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.72 3kxs h LYS 7 CO 0.01 0.88 0.00 -0.85 -2.27 0.00 0.00 179.45 177.22 3kxs n GLU 8 N -4.35 0.16 -0.12 1.90 0.28 -1.26 -1.69 120.64 115.56 3kxs n GLU 8 Ca 0.02 0.14 0.05 0.00 -0.16 0.00 0.00 57.16 57.20 3kxs n GLU 8 Cb 0.27 -1.50 0.10 0.00 1.43 0.00 0.00 31.44 31.75 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 -1.19 0.24 -0.88 -1.84 3.01 0.60 -4.98 117.46 112.43 3kxs n PHE 9 Ca 0.04 -0.65 0.00 0.00 1.01 0.00 0.00 57.45 57.85 3kxs n PHE 9 Cb 0.05 -0.10 0.00 0.00 -0.01 0.00 0.00 39.48 39.42 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 -0.44 0.58 0.00 1.37 0.00 -0.68 -5.03 105.19 100.99 3kxs n GLY 10 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 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 0.65 0.00 -2.86 4.61 0.00 -0.96 -5.01 120.51 116.93 3kxs n ALA 11 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.34 3kxs n ALA 11 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 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 -1.18 0.07 0.47 0.00 -4.23 -1.26 -3.12 115.64 106.38 3kxs s THR 12 Ca 0.00 -1.10 0.12 0.00 -1.18 0.00 0.00 61.69 59.53 3kxs s THR 12 Cb 0.00 -1.60 0.26 0.00 1.34 0.00 0.00 72.50 72.50 3kxs s THR 12 CO 0.00 -0.32 2.09 -0.37 -0.54 0.00 0.00 174.62 175.48 3kxs h VAL 13 N 2.48 1.06 -0.40 2.29 -1.51 -1.96 -2.35 116.25 115.87 3kxs h VAL 13 Ca -0.32 -0.16 -0.02 0.00 -1.23 0.00 0.00 66.70 64.97 3kxs h VAL 13 Cb 1.23 0.85 -0.02 0.00 -2.13 0.00 0.00 31.29 31.23 3kxs h VAL 13 CO 0.47 0.07 0.15 -0.33 -1.23 0.00 0.00 177.57 176.70 3kxs h GLU 14 N 0.22 0.60 -0.61 5.19 3.07 -1.98 -1.25 114.58 119.82 3kxs h GLU 14 Ca 0.06 -0.11 0.07 0.00 -0.50 0.00 0.00 59.36 58.88 3kxs h GLU 14 Cb 0.02 -0.10 -0.06 0.00 -0.84 0.00 0.00 28.75 27.78 3kxs h GLU 14 CO -0.01 0.57 0.28 1.25 -1.40 0.00 0.00 179.01 179.70 3kxs h LEU 15 N 0.50 0.36 -1.50 1.33 5.85 -1.82 0.24 115.31 120.27 3kxs h LEU 15 Ca 0.13 0.05 -0.04 0.00 0.84 0.00 0.00 57.88 58.86 3kxs h LEU 15 Cb 0.20 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 3kxs h LEU 15 CO -0.01 0.23 -0.12 -0.07 -0.34 0.00 0.00 178.44 178.13 3kxs h LEU 16 N 0.52 0.17 -1.09 2.25 4.07 -1.34 -3.11 115.31 116.78 3kxs h LEU 16 Ca 0.29 -0.03 0.00 0.00 0.08 0.00 0.00 57.88 58.22 3kxs h LEU 16 Cb 0.28 -0.04 0.00 0.00 1.08 0.00 0.00 40.66 41.98 3kxs h LEU 16 CO -0.24 0.31 0.00 0.28 -1.08 0.00 0.00 178.44 177.71 3kxs h SER 17 N 0.18 0.00 0.09 -0.43 0.02 0.30 -2.76 113.55 110.95 3kxs h SER 17 Ca 0.04 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.91 3kxs h SER 17 Cb 0.32 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.85 3kxs h SER 17 CO 0.02 0.00 -0.26 -0.26 -1.14 0.00 0.00 176.83 175.19 3kxs h PHE 18 N 0.00 0.32 -3.38 3.45 0.04 -1.48 -3.43 116.94 112.46 3kxs h PHE 18 Ca 0.00 -0.06 -0.52 0.00 2.80 0.00 0.00 57.97 60.18 3kxs h PHE 18 Cb 0.30 -0.08 0.05 0.00 2.20 0.00 0.00 35.95 38.42 3kxs h PHE 18 CO 0.00 0.53 0.72 -0.51 -0.60 0.00 0.00 178.31 178.45 3kxs s LEU 19 N -8.54 4.40 0.58 1.54 1.43 -1.04 -4.99 118.68 112.06 3kxs s LEU 19 Ca -0.05 2.56 -0.20 0.00 -1.03 0.00 0.00 54.13 55.41 3kxs s LEU 19 Cb 0.14 -3.62 -0.04 0.00 0.03 0.00 0.00 46.19 42.71 3kxs s LEU 19 CO 0.76 -0.63 1.24 -2.16 0.23 0.00 0.00 176.35 175.79 3kxs s PRO 20 N -0.28 3.01 0.48 1.29 0.04 -1.26 -4.91 135.00 133.38 3kxs s PRO 20 Ca 0.58 1.92 0.18 0.00 0.04 0.00 0.00 61.00 63.72 3kxs s PRO 20 Cb -0.40 -2.01 1.18 0.00 0.04 0.00 0.00 34.50 33.31 3kxs s PRO 20 CO 0.41 -1.20 2.05 0.66 0.04 0.00 0.00 177.00 178.97 3kxs h SER 21 N 1.04 0.00 0.01 6.66 4.64 -1.94 0.52 113.55 124.48 3kxs h SER 21 Ca -0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 3kxs h SER 21 Cb 1.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.39 3kxs h SER 21 CO 0.56 0.13 0.00 -0.90 -0.87 0.00 0.00 176.83 175.74 3kxs n ASP 22 N -4.23 0.00 0.07 4.97 5.75 -1.26 -2.75 116.55 119.09 3kxs n ASP 22 Ca -0.03 -0.80 -0.04 0.00 -0.01 0.00 0.00 54.79 53.91 3kxs n ASP 22 Cb 0.20 -0.00 0.17 0.00 -1.03 0.00 0.00 41.12 40.46 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 0.38 -3.32 2.11 3.04 -1.24 -3.45 116.94 114.45 3kxs h PHE 23 Ca 0.00 -0.11 -0.56 0.00 3.98 0.00 0.00 57.97 61.27 3kxs h PHE 23 Cb 0.00 -0.08 -0.05 0.00 2.56 0.00 0.00 35.95 38.39 3kxs h PHE 23 CO 0.00 0.72 0.02 -0.06 -2.02 0.00 0.00 178.31 176.97 3kxs s PHE 24 N -4.06 3.74 1.00 0.41 0.40 -1.11 -5.06 117.98 113.30 3kxs s PHE 24 Ca -0.05 1.29 -0.12 0.00 -0.60 0.00 0.00 56.93 57.45 3kxs s PHE 24 Cb 0.13 -2.62 0.19 0.00 0.51 0.00 0.00 43.02 41.22 3kxs s PHE 24 CO 0.79 0.41 1.08 -2.14 0.70 0.00 0.00 175.22 176.06 3kxs s PRO 25 N -0.45 0.38 0.81 0.24 0.02 -1.26 -5.00 135.00 129.74 3kxs s PRO 25 Ca 0.32 1.02 -0.12 0.00 0.02 0.00 0.00 61.00 62.24 3kxs s PRO 25 Cb -0.19 -1.69 0.09 0.00 0.02 0.00 0.00 34.50 32.72 3kxs s PRO 25 CO 0.19 -2.90 1.15 -1.54 -0.33 0.00 0.00 177.00 173.58 3kxs s SER 26 N -2.89 3.78 0.33 2.53 1.04 -1.26 -4.87 113.70 112.35 3kxs s SER 26 Ca 0.66 2.16 0.01 0.00 0.48 0.00 0.00 55.95 59.26 3kxs s SER 26 Cb -0.22 -2.56 0.57 0.00 0.10 0.00 0.00 66.02 63.90 3kxs s SER 26 CO 0.60 -2.53 1.98 0.58 0.98 0.00 0.00 173.24 174.85 3kxs h VAL 27 N -1.11 1.18 -0.37 5.02 2.07 -1.94 -2.52 116.25 118.59 3kxs h VAL 27 Ca -0.45 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 66.69 3kxs h VAL 27 Cb 1.27 0.23 -0.02 0.00 -1.52 0.00 0.00 31.29 31.25 3kxs h VAL 27 CO 0.47 0.18 0.19 -0.09 0.02 0.00 0.00 177.57 178.34 3kxs h ARG 28 N 0.91 0.52 -0.04 1.57 1.12 -2.00 -0.82 114.38 115.65 3kxs h ARG 28 Ca 0.24 -0.07 -0.07 0.00 -1.11 0.00 0.00 59.98 58.97 3kxs h ARG 28 Cb -0.06 -0.10 -0.01 0.00 -0.01 0.00 0.00 29.97 29.79 3kxs h ARG 28 CO -0.05 0.45 -0.32 -0.44 -3.11 0.00 0.00 179.97 176.51 3kxs h ASP 29 N 0.46 0.07 -0.10 -3.80 3.32 -1.89 -1.44 116.42 113.05 3kxs h ASP 29 Ca 0.13 -0.02 -0.17 0.00 0.02 0.00 0.00 57.03 56.99 3kxs h ASP 29 Cb 0.09 -0.02 -0.00 0.00 0.22 0.00 0.00 39.33 39.62 3kxs h ASP 29 CO -0.02 0.39 -0.52 -0.07 -1.72 0.00 0.00 179.24 177.30 3kxs h LEU 30 N 0.06 0.75 -0.26 1.55 3.38 -0.95 -0.43 115.31 119.42 3kxs h LEU 30 Ca 0.01 -0.39 -0.19 0.00 0.09 0.00 0.00 57.88 57.40 3kxs h LEU 30 Cb 0.60 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.14 3kxs h LEU 30 CO 0.04 1.13 -0.57 -0.07 0.09 0.00 0.00 178.44 179.07 3kxs h LEU 31 N 0.53 0.94 -0.27 1.67 3.38 -0.99 0.42 115.31 120.99 3kxs h LEU 31 Ca 0.02 -0.55 0.04 0.00 0.09 0.00 0.00 57.88 57.47 3kxs h LEU 31 Cb 1.09 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 41.53 3kxs h LEU 31 CO 0.11 1.32 0.06 0.44 0.09 0.00 0.00 178.44 180.45 3kxs h ASP 32 N 0.60 0.02 -0.73 -0.43 3.32 -1.06 -0.46 116.42 117.68 3kxs h ASP 32 Ca 0.00 0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.09 3kxs h ASP 32 Cb 1.18 0.05 -0.04 0.00 0.22 0.00 0.00 39.33 40.75 3kxs h ASP 32 CO 0.13 0.04 0.46 0.74 -1.72 0.00 0.00 179.24 178.89 3kxs h THR 33 N 0.16 1.20 -0.65 0.35 2.02 -0.87 0.36 112.91 115.48 3kxs h THR 33 Ca 0.12 -0.41 0.00 0.00 0.77 0.00 0.00 66.41 66.90 3kxs h THR 33 Cb 0.13 0.16 -0.03 0.00 -1.74 0.00 0.00 68.15 66.66 3kxs h THR 33 CO -0.16 0.20 0.41 0.00 0.37 0.00 0.00 175.52 176.34 3kxs h ALA 34 N 1.25 1.50 0.11 6.16 0.00 -0.39 0.05 119.26 127.93 3kxs h ALA 34 Ca 0.26 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 3kxs h ALA 34 Cb -0.07 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.46 3kxs h ALA 34 CO -0.05 0.45 -0.05 0.00 0.00 0.00 0.00 179.25 179.60 3kxs h ALA 35 N 1.56 -0.14 -0.13 0.00 0.00 -0.31 0.77 119.26 121.01 3kxs h ALA 35 Ca 0.24 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 3kxs h ALA 35 Cb -0.07 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3kxs h ALA 35 CO -0.05 -0.35 0.04 0.00 0.00 0.00 0.00 179.25 178.89 3kxs h ALA 36 N 0.21 1.83 0.00 0.00 0.00 -0.53 -2.61 119.26 118.15 3kxs h ALA 36 Ca -0.01 -0.05 -0.37 0.00 0.00 0.00 0.00 54.91 54.48 3kxs h ALA 36 Cb 0.48 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 18.14 3kxs h ALA 36 CO 0.02 0.14 -2.38 1.28 0.00 0.00 0.00 179.25 178.31 3kxs n LEU 37 N -4.47 2.49 0.00 0.00 4.77 -0.03 -4.80 117.00 114.95 3kxs n LEU 37 Ca -0.01 -0.11 0.00 0.00 -0.03 0.00 0.00 56.01 55.86 3kxs n LEU 37 Cb 0.12 -0.64 0.00 0.00 -2.33 0.00 0.00 43.42 40.57 3kxs n LEU 37 CO 0.35 0.84 0.42 -1.22 -1.33 0.00 0.00 177.39 176.45 3kxs n TYR 38 N -3.13 0.00 -0.29 -1.77 4.01 0.24 -4.84 117.16 111.38 3kxs n TYR 38 Ca -0.41 -0.35 0.11 0.00 -0.16 0.00 0.00 57.90 57.09 3kxs n TYR 38 Cb 0.99 -0.03 0.25 0.00 -0.31 0.00 0.00 39.34 40.23 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 0.17 -0.00 -0.72 2.43 -1.16 0.26 114.38 115.36 3kxs h ARG 39 Ca 0.00 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.16 3kxs h ARG 39 Cb 0.57 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.08 3kxs h ARG 39 CO 0.00 0.11 -0.00 -0.44 -1.51 0.00 0.00 179.97 178.13 3kxs h ASP 40 N 0.17 0.00 -0.36 -3.80 3.32 -1.88 -0.42 116.42 113.45 3kxs h ASP 40 Ca 0.51 -0.61 0.07 0.00 0.02 0.00 0.00 57.03 57.03 3kxs h ASP 40 Cb 0.99 -0.00 -0.07 0.00 0.22 0.00 0.00 39.33 40.47 3kxs h ASP 40 CO -0.66 0.61 -0.11 0.00 -1.72 0.00 0.00 179.24 177.36 3kxs h ALA 41 N 0.39 0.21 -0.89 3.45 0.00 -1.82 -1.34 119.26 119.27 3kxs h ALA 41 Ca -0.00 0.14 0.08 0.00 0.00 0.00 0.00 54.91 55.13 3kxs h ALA 41 Cb 0.61 0.30 -0.06 0.00 0.00 0.00 0.00 17.79 18.64 3kxs h ALA 41 CO 0.00 -0.47 0.58 -0.07 0.00 0.00 0.00 179.25 179.28 3kxs h LEU 42 N -0.02 0.83 -0.63 0.00 3.38 -0.25 -2.51 115.31 116.11 3kxs h LEU 42 Ca 0.18 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.16 3kxs h LEU 42 Cb 0.29 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.88 3kxs h LEU 42 CO -0.39 0.51 -0.14 -0.62 0.09 0.00 0.00 178.44 177.89 3kxs n GLU 43 N -4.51 1.13 -2.16 1.13 1.02 -0.19 -4.94 120.64 112.12 3kxs n GLU 43 Ca 0.14 -0.63 -0.27 0.00 -0.02 0.00 0.00 57.16 56.39 3kxs n GLU 43 Cb 0.27 -1.49 0.09 0.00 -0.02 0.00 0.00 31.44 30.29 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 -2.30 4.53 0.00 1.62 1.04 -0.55 -4.98 113.70 113.06 3kxs s SER 44 Ca 0.30 0.42 0.23 0.00 0.48 0.00 0.00 55.95 57.38 3kxs s SER 44 Cb 0.20 -0.95 1.08 0.00 0.10 0.00 0.00 66.02 66.46 3kxs s SER 44 CO 0.44 -1.80 1.73 -0.81 0.98 0.00 0.00 173.24 173.79 3kxs n PRO 45 N -3.07 1.36 -3.82 4.02 -0.04 -1.26 -4.87 135.00 127.31 3kxs n PRO 45 Ca 0.09 -0.53 -0.29 0.00 -0.04 0.00 0.00 63.50 62.73 3kxs n PRO 45 Cb 0.60 -1.38 -0.04 0.00 -0.04 0.00 0.00 33.50 32.64 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 -1.93 3.50 0.20 0.54 0.41 -1.26 -5.01 118.70 115.15 3kxs s GLU 46 Ca 0.34 -0.38 -0.09 0.00 -0.41 0.00 0.00 54.97 54.43 3kxs s GLU 46 Cb 0.17 -2.93 0.12 0.00 -1.78 0.00 0.00 34.13 29.70 3kxs s GLU 46 CO 0.27 0.51 1.74 0.45 -0.49 0.00 0.00 175.26 177.74 3kxs h HIS 47 N 2.55 1.14 0.00 1.61 3.86 -1.95 -3.46 115.15 118.90 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 1.18 -0.33 0.00 0.00 1.06 0.00 0.00 27.41 29.31 3kxs h HIS 47 CO 0.58 0.90 0.00 0.00 0.86 0.00 0.00 177.93 180.27 3kxs s SER 49 N 0.00 -0.07 0.41 0.00 1.04 -1.26 -4.99 113.70 108.83 3kxs s SER 49 Ca 0.00 -0.07 0.19 0.00 0.48 0.00 0.00 55.95 56.55 3kxs s SER 49 Cb 0.00 0.13 0.89 0.00 0.10 0.00 0.00 66.02 67.13 3kxs s SER 49 CO 0.00 -0.22 1.85 -0.65 0.98 0.00 0.00 173.24 175.19 3kxs h PRO 50 N 2.00 0.00 -0.40 4.02 0.11 -2.00 -2.43 132.00 133.30 3kxs h PRO 50 Ca -0.22 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.80 3kxs h PRO 50 Cb 1.18 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.28 3kxs h PRO 50 CO 0.26 0.31 -0.13 0.45 -0.21 0.00 0.00 178.00 178.68 3kxs h HIS 51 N 0.00 0.78 -0.10 0.65 3.86 -1.95 -1.13 115.15 117.26 3kxs h HIS 51 Ca -0.00 -0.14 -0.03 0.00 -1.16 0.00 0.00 60.37 59.03 3kxs h HIS 51 Cb 0.68 -0.20 -0.00 0.00 1.06 0.00 0.00 27.41 28.95 3kxs h HIS 51 CO 0.00 0.81 -0.06 0.45 0.86 0.00 0.00 177.93 179.99 3kxs h HIS 52 N 0.65 0.25 -0.47 2.45 3.86 -1.74 0.17 115.15 120.31 3kxs h HIS 52 Ca 0.11 -0.07 0.09 0.00 -1.16 0.00 0.00 60.37 59.34 3kxs h HIS 52 Cb 0.59 -0.06 -0.07 0.00 1.06 0.00 0.00 27.41 28.93 3kxs h HIS 52 CO 0.03 0.59 0.04 1.15 0.86 0.00 0.00 177.93 180.60 3kxs h THR 53 N -0.15 0.68 -0.53 2.45 2.02 -1.36 0.35 112.91 116.36 3kxs h THR 53 Ca 0.02 -0.06 -0.08 0.00 0.77 0.00 0.00 66.41 67.06 3kxs h THR 53 Cb 0.53 0.50 -0.02 0.00 -1.74 0.00 0.00 68.15 67.42 3kxs h THR 53 CO 0.02 0.03 0.01 0.00 0.37 0.00 0.00 175.52 175.95 3kxs h ALA 54 N 1.40 0.72 -0.39 6.16 0.00 -1.10 -2.52 119.26 123.52 3kxs h ALA 54 Ca 0.24 -0.29 -0.16 0.00 0.00 0.00 0.00 54.91 54.70 3kxs h ALA 54 Cb 0.34 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 3kxs h ALA 54 CO -0.36 0.53 -0.37 1.25 0.00 0.00 0.00 179.25 180.30 3kxs h LEU 55 N 0.81 0.98 -0.20 0.00 5.85 -0.04 -1.72 115.31 120.98 3kxs h LEU 55 Ca 0.15 -0.44 0.03 0.00 0.84 0.00 0.00 57.88 58.46 3kxs h LEU 55 Cb 0.52 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.24 3kxs h LEU 55 CO 0.03 1.23 0.02 0.03 -0.34 0.00 0.00 178.44 179.41 3kxs h ARG 56 N 0.76 0.09 -0.53 1.25 3.08 0.03 -1.41 114.38 117.65 3kxs h ARG 56 Ca 0.07 -0.01 -0.07 0.00 0.07 0.00 0.00 59.98 60.04 3kxs h ARG 56 Cb 0.96 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.96 3kxs h ARG 56 CO 0.09 0.06 0.04 1.96 -1.07 0.00 0.00 179.97 181.05 3kxs h GLN 57 N 0.09 0.87 -0.49 0.04 1.08 -1.33 -2.91 115.11 112.46 3kxs h GLN 57 Ca 0.09 -0.23 -0.03 0.00 -1.45 0.00 0.00 58.65 57.04 3kxs h GLN 57 Cb 0.10 -0.10 -0.02 0.00 -0.05 0.00 0.00 27.48 27.40 3kxs h GLN 57 CO -0.14 0.84 0.20 0.00 -0.95 0.00 0.00 178.83 178.78 3kxs h ALA 58 N 1.23 0.63 -0.19 3.87 0.00 -0.89 0.33 119.26 124.24 3kxs h ALA 58 Ca 0.16 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 54.95 3kxs h ALA 58 Cb 0.43 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 3kxs h ALA 58 CO 0.02 0.24 0.02 0.82 0.00 0.00 0.00 179.25 180.34 3kxs h ILE 59 N 0.65 0.89 -0.39 0.00 2.04 -1.20 -0.65 117.51 118.84 3kxs h ILE 59 Ca 0.16 -0.03 -0.12 0.00 1.00 0.00 0.00 64.86 65.88 3kxs h ILE 59 Cb 0.19 0.79 -0.01 0.00 -0.74 0.00 0.00 36.82 37.05 3kxs h ILE 59 CO -0.01 0.02 -0.23 -0.07 0.00 0.00 0.00 178.15 177.86 3kxs h LEU 60 N 0.09 0.79 -1.26 1.44 3.38 -1.45 -2.51 115.31 115.79 3kxs h LEU 60 Ca 0.09 -0.29 0.01 0.00 0.09 0.00 0.00 57.88 57.78 3kxs h LEU 60 Cb 0.10 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.59 3kxs h LEU 60 CO -0.14 0.99 0.50 0.00 0.09 0.00 0.00 178.44 179.89 3kxs h TRP 62 N 1.02 0.70 -0.59 0.00 2.91 -0.69 -1.15 115.95 118.16 3kxs h TRP 62 Ca 0.28 -0.17 0.03 0.00 1.13 0.00 0.00 58.89 60.16 3kxs h TRP 62 Cb -0.12 -0.16 -0.04 0.00 -0.51 0.00 0.00 29.16 28.33 3kxs h TRP 62 CO -0.00 0.84 0.35 0.78 -1.03 0.00 0.00 178.44 179.38 3kxs h GLY 63 N 1.01 0.85 1.16 2.65 0.00 -1.12 -0.55 103.07 107.08 3kxs h GLY 63 Ca 0.06 -0.26 -0.09 0.00 0.00 0.00 0.00 47.33 47.05 3kxs h GLY 63 CO 0.06 0.20 0.01 -0.55 0.00 0.00 0.00 176.54 176.27 3kxs h ASP 64 N 0.68 0.98 -0.57 0.19 3.32 -1.01 -2.28 116.42 117.72 3kxs h ASP 64 Ca 0.25 -0.27 -0.10 0.00 0.02 0.00 0.00 57.03 56.93 3kxs h ASP 64 Cb 0.06 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.33 3kxs h ASP 64 CO -0.12 1.03 -0.02 -0.07 -1.72 0.00 0.00 179.24 178.34 3kxs h LEU 65 N 0.92 1.03 -0.82 1.55 3.38 -0.60 -1.51 115.31 119.26 3kxs h LEU 65 Ca 0.17 -0.30 -0.09 0.00 0.09 0.00 0.00 57.88 57.75 3kxs h LEU 65 Cb 0.53 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 3kxs h LEU 65 CO 0.03 1.09 -0.11 0.24 0.09 0.00 0.00 178.44 179.78 3kxs h MET 66 N 0.95 0.77 -0.60 1.13 2.86 -1.06 0.14 114.93 119.12 3kxs h MET 66 Ca 0.16 -0.25 -0.04 0.00 -2.06 0.00 0.00 59.70 57.51 3kxs h MET 66 Cb 0.58 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 32.15 3kxs h MET 66 CO 0.03 0.85 0.22 1.15 1.06 0.00 0.00 176.91 180.22 3kxs h THR 67 N 0.70 1.24 -0.07 2.22 2.02 -1.25 0.60 112.91 118.37 3kxs h THR 67 Ca 0.12 -0.77 -0.02 0.00 0.77 0.00 0.00 66.41 66.51 3kxs h THR 67 Cb 0.58 0.60 -0.00 0.00 -1.74 0.00 0.00 68.15 67.59 3kxs h THR 67 CO 0.04 0.30 -0.03 0.25 0.37 0.00 0.00 175.52 176.44 3kxs h LEU 68 N 0.85 0.15 -1.24 2.58 5.85 -1.08 -1.04 115.31 121.38 3kxs h LEU 68 Ca 0.20 -0.41 -0.01 0.00 0.84 0.00 0.00 57.88 58.50 3kxs h LEU 68 Cb 0.24 -0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.20 3kxs h LEU 68 CO -0.01 0.53 0.39 0.00 -0.34 0.00 0.00 178.44 179.01 3kxs h ALA 69 N 0.63 1.43 -0.43 1.25 0.00 -0.59 0.14 119.26 121.68 3kxs h ALA 69 Ca 0.02 -0.09 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 3kxs h ALA 69 Cb 0.47 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 3kxs h ALA 69 CO 0.01 0.49 -0.29 1.15 0.00 0.00 0.00 179.25 180.61 3kxs h THR 70 N 0.92 1.27 0.44 0.00 2.02 -0.79 -1.41 112.91 115.36 3kxs h THR 70 Ca 0.24 -1.46 -0.02 0.00 0.77 0.00 0.00 66.41 65.94 3kxs h THR 70 Cb -0.02 1.25 0.00 0.00 -1.74 0.00 0.00 68.15 67.65 3kxs h THR 70 CO -0.04 0.49 -0.21 -0.25 0.37 0.00 0.00 175.52 175.88 3kxs h TRP 71 N 0.79 -0.54 -0.73 3.16 7.01 -0.58 -1.15 115.95 123.90 3kxs h TRP 71 Ca 0.09 -0.01 0.16 0.00 2.11 0.00 0.00 58.89 61.24 3kxs h TRP 71 Cb 0.87 0.18 -0.12 0.00 -2.10 0.00 0.00 29.16 27.99 3kxs h TRP 71 CO 0.05 -0.24 0.08 0.28 -2.79 0.00 0.00 178.44 175.82 3kxs h VAL 72 N -0.79 0.42 -0.40 2.65 2.07 -1.02 -2.00 116.25 117.18 3kxs h VAL 72 Ca -0.06 -0.06 0.07 0.00 0.82 0.00 0.00 66.70 67.47 3kxs h VAL 72 Cb 0.54 0.24 -0.06 0.00 -1.52 0.00 0.00 31.29 30.49 3kxs h VAL 72 CO 0.10 0.03 0.03 1.23 0.02 0.00 0.00 177.57 178.98 3kxs h GLY 73 N 0.17 0.43 2.00 2.17 0.00 -0.90 -1.17 103.07 105.77 3kxs h GLY 73 Ca 0.41 0.02 0.00 0.00 0.00 0.00 0.00 47.33 47.76 3kxs h GLY 73 CO -0.59 -0.07 0.00 -0.91 0.00 0.00 0.00 176.54 174.97 3kxs h THR 74 N 0.15 0.00 -0.26 4.70 1.35 -0.59 -2.84 112.91 115.41 3kxs h THR 74 Ca 0.20 -0.45 0.00 0.00 -0.55 0.00 0.00 66.41 65.61 3kxs h THR 74 Cb 0.26 1.41 0.00 0.00 -1.73 0.00 0.00 68.15 68.09 3kxs h THR 74 CO -0.30 0.00 0.00 0.59 -0.25 0.00 0.00 175.52 175.56 3kxs n ASN 75 N -2.94 2.55 -4.50 5.36 3.02 -0.48 -4.77 115.26 113.49 3kxs n ASN 75 Ca 0.01 -1.86 -0.35 0.00 -0.03 0.00 0.00 54.58 52.35 3kxs n ASN 75 Cb 0.29 -0.17 -0.12 0.00 -0.61 0.00 0.00 39.78 39.17 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 -1.55 3.43 0.09 3.41 2.01 -0.95 -5.00 118.68 120.13 3kxs s LEU 76 Ca 0.35 -0.12 0.06 0.00 0.01 0.00 0.00 54.13 54.43 3kxs s LEU 76 Cb 0.20 -1.87 -0.22 0.00 0.01 0.00 0.00 46.19 44.30 3kxs s LEU 76 CO 0.29 0.09 1.19 -0.33 1.01 0.00 0.00 176.35 178.60 3kxs h GLU 77 N 7.27 0.04 -5.37 1.70 5.08 -1.86 -3.46 114.58 117.99 3kxs h GLU 77 Ca -0.35 -0.07 -0.61 0.00 -1.00 0.00 0.00 59.36 57.32 3kxs h GLU 77 Cb 1.18 0.03 -0.13 0.00 0.50 0.00 0.00 28.75 30.33 3kxs h GLU 77 CO 0.63 0.98 -0.03 0.34 -1.00 0.00 0.00 179.01 179.93 3kxs s ASP 78 N -6.71 6.44 0.54 1.42 -1.08 -1.26 -4.96 116.67 111.07 3kxs s ASP 78 Ca -0.00 0.53 0.21 0.00 -0.52 0.00 0.00 52.55 52.77 3kxs s ASP 78 Cb 0.09 -2.28 1.44 0.00 -1.46 0.00 0.00 42.92 40.72 3kxs s ASP 78 CO 0.83 -0.26 2.15 1.55 0.52 0.00 0.00 175.17 179.96 3kxs h PRO 79 N 7.93 0.00 -0.13 4.34 0.13 -2.00 -0.94 132.00 141.33 3kxs h PRO 79 Ca -0.30 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.73 3kxs h PRO 79 Cb 1.14 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.26 3kxs h PRO 79 CO 0.72 0.00 -0.39 0.00 -0.23 0.00 0.00 178.00 178.09 3kxs h ALA 80 N 1.94 1.11 -0.15 -0.56 0.00 -1.99 -1.58 119.26 118.03 3kxs h ALA 80 Ca 0.04 -0.40 -0.07 0.00 0.00 0.00 0.00 54.91 54.48 3kxs h ALA 80 Cb 0.17 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 3kxs h ALA 80 CO -0.00 0.58 -0.18 0.77 0.00 0.00 0.00 179.25 180.42 3kxs h SER 81 N 0.23 0.41 -0.61 0.00 0.02 -1.60 -1.79 113.55 110.21 3kxs h SER 81 Ca 0.02 -0.50 0.10 0.00 -0.84 0.00 0.00 61.79 60.57 3kxs h SER 81 Cb 0.80 -0.12 -0.08 0.00 0.14 0.00 0.00 62.40 63.14 3kxs h SER 81 CO 0.06 0.83 0.20 0.03 -1.14 0.00 0.00 176.83 176.81 3kxs h ARG 82 N -0.00 0.35 -0.62 3.45 3.08 -1.30 -2.09 114.38 117.25 3kxs h ARG 82 Ca 0.02 -0.02 -0.05 0.00 0.07 0.00 0.00 59.98 60.00 3kxs h ARG 82 Cb 0.73 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 30.67 3kxs h ARG 82 CO 0.04 0.23 0.20 -0.44 -1.07 0.00 0.00 179.97 178.93 3kxs h ASP 83 N 0.36 0.87 -0.30 7.04 3.32 -1.20 -1.75 116.42 124.75 3kxs h ASP 83 Ca 0.31 -0.14 -0.00 0.00 0.02 0.00 0.00 57.03 57.22 3kxs h ASP 83 Cb 0.42 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.73 3kxs h ASP 83 CO -0.34 0.81 0.18 0.25 -1.72 0.00 0.00 179.24 178.42 3kxs h LEU 84 N 0.91 0.36 -0.12 1.55 5.85 -0.68 -1.08 115.31 122.09 3kxs h LEU 84 Ca 0.20 -0.06 -0.00 0.00 0.84 0.00 0.00 57.88 58.87 3kxs h LEU 84 Cb 0.25 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.19 3kxs h LEU 84 CO -0.01 0.31 0.07 0.58 -0.34 0.00 0.00 178.44 179.06 3kxs h VAL 85 N 0.38 1.07 -0.27 1.05 2.07 -1.18 -0.67 116.25 118.69 3kxs h VAL 85 Ca 0.11 -0.17 -0.01 0.00 0.82 0.00 0.00 66.70 67.45 3kxs h VAL 85 Cb 0.02 0.96 -0.01 0.00 -1.52 0.00 0.00 31.29 30.73 3kxs h VAL 85 CO -0.02 0.06 0.14 0.58 0.02 0.00 0.00 177.57 178.35 3kxs h VAL 86 N 0.13 1.13 -1.00 2.57 2.07 -1.18 0.69 116.25 120.67 3kxs h VAL 86 Ca 0.04 -0.37 0.08 0.00 0.82 0.00 0.00 66.70 67.27 3kxs h VAL 86 Cb 0.03 0.88 -0.07 0.00 -1.52 0.00 0.00 31.29 30.62 3kxs h VAL 86 CO -0.01 0.13 0.64 0.28 0.02 0.00 0.00 177.57 178.64 3kxs h SER 87 N 0.31 1.01 -0.35 0.57 0.02 -1.19 -0.71 113.55 113.21 3kxs h SER 87 Ca 0.09 0.02 -0.03 0.00 -0.84 0.00 0.00 61.79 61.03 3kxs h SER 87 Cb 0.09 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.42 3kxs h SER 87 CO -0.01 0.62 0.08 0.22 -1.14 0.00 0.00 176.83 176.60 3kxs h TYR 88 N 1.13 0.59 0.11 3.45 3.20 -0.21 -2.47 116.97 122.76 3kxs h TYR 88 Ca 0.44 -0.07 -0.01 0.00 3.14 0.00 0.00 58.73 62.24 3kxs h TYR 88 Cb 0.24 -0.17 0.00 0.00 1.54 0.00 0.00 36.73 38.34 3kxs h TYR 88 CO -0.00 0.59 -0.05 0.28 -1.64 0.00 0.00 178.16 177.34 3kxs h VAL 89 N 0.41 0.94 -0.65 1.81 2.07 -0.68 -0.62 116.25 119.53 3kxs h VAL 89 Ca 0.11 -0.18 0.13 0.00 0.82 0.00 0.00 66.70 67.58 3kxs h VAL 89 Cb 0.30 1.06 -0.04 0.00 -1.52 0.00 0.00 31.29 31.09 3kxs h VAL 89 CO 0.00 0.05 0.44 0.78 0.02 0.00 0.00 177.57 178.86 3kxs h ASN 90 N -0.23 0.31 0.11 0.57 2.35 -1.06 0.70 115.58 118.33 3kxs h ASN 90 Ca -0.01 0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 3kxs h ASN 90 Cb 0.19 -0.05 0.00 0.00 0.05 0.00 0.00 38.32 38.51 3kxs h ASN 90 CO 0.02 0.17 -0.74 0.41 -1.65 0.00 0.00 177.43 175.64 3kxs n THR 91 N -4.46 0.00 0.00 2.81 -1.04 -0.94 -2.59 114.28 108.07 3kxs n THR 91 Ca 0.12 -0.06 0.00 0.00 -2.04 0.00 0.00 64.05 62.07 3kxs n THR 91 Cb 0.49 0.86 0.00 0.00 -1.82 0.00 0.00 70.33 69.86 3kxs n THR 91 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 3kxs n ASN 92 N -1.14 0.00 -0.06 8.00 4.13 0.01 -4.70 115.26 121.51 3kxs n ASN 92 Ca 0.06 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.32 3kxs n ASN 92 Cb 0.36 0.00 0.29 0.00 -1.54 0.00 0.00 39.78 38.89 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 1.19 -0.16 2.41 2.07 -1.72 -1.21 116.25 118.83 3kxs h VAL 93 Ca 0.00 -0.62 -0.01 0.00 0.82 0.00 0.00 66.70 66.89 3kxs h VAL 93 Cb 0.00 0.69 -0.01 0.00 -1.52 0.00 0.00 31.29 30.46 3kxs h VAL 93 CO 0.00 0.23 0.07 1.23 0.02 0.00 0.00 177.57 179.12 3kxs h GLY 94 N 0.83 0.25 1.25 2.17 0.00 0.09 -0.93 103.07 106.73 3kxs h GLY 94 Ca 0.15 -0.13 -0.07 0.00 0.00 0.00 0.00 47.33 47.28 3kxs h GLY 94 CO -0.01 0.13 0.09 -2.00 0.00 0.00 0.00 176.54 174.75 3kxs h LEU 95 N 0.12 0.87 -0.57 3.11 5.85 -1.36 -1.95 115.31 121.38 3kxs h LEU 95 Ca 0.05 -0.19 0.07 0.00 0.84 0.00 0.00 57.88 58.65 3kxs h LEU 95 Cb 0.15 -0.23 -0.06 0.00 0.37 0.00 0.00 40.66 40.89 3kxs h LEU 95 CO -0.01 0.88 0.26 0.50 -0.34 0.00 0.00 178.44 179.73 3kxs h LYS 96 N 0.87 0.47 0.00 1.25 3.64 -0.72 0.70 116.57 122.78 3kxs h LYS 96 Ca 0.18 -0.03 -0.14 0.00 -1.27 0.00 0.00 60.65 59.39 3kxs h LYS 96 Cb 0.38 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 32.08 3kxs h LYS 96 CO 0.01 0.31 -0.66 0.74 -2.27 0.00 0.00 179.45 177.58 3kxs h PHE 97 N 0.48 0.00 -0.40 1.91 0.04 -1.05 0.25 116.94 118.17 3kxs h PHE 97 Ca 0.27 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 61.03 3kxs h PHE 97 Cb 0.24 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 38.38 3kxs h PHE 97 CO -0.13 0.66 0.22 0.00 -0.60 0.00 0.00 178.31 178.46 3kxs h ARG 98 N 0.00 0.56 0.01 1.51 3.08 -0.51 0.79 114.38 119.82 3kxs h ARG 98 Ca -0.01 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 59.98 3kxs h ARG 98 Cb 1.18 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 31.12 3kxs h ARG 98 CO 0.09 0.45 -0.00 1.96 -1.07 0.00 0.00 179.97 181.39 3kxs h GLN 99 N 0.52 -0.01 -0.62 0.04 4.20 -0.73 -0.64 115.11 117.87 3kxs h GLN 99 Ca 0.14 0.00 -0.08 0.00 0.06 0.00 0.00 58.65 58.78 3kxs h GLN 99 Cb 0.05 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.81 3kxs h GLN 99 CO -0.02 0.13 0.09 1.25 -0.67 0.00 0.00 178.83 179.61 3kxs h LEU 100 N -0.16 0.99 0.02 1.46 5.85 -0.80 -0.16 115.31 122.51 3kxs h LEU 100 Ca -0.00 -0.27 -0.00 0.00 0.84 0.00 0.00 57.88 58.45 3kxs h LEU 100 Cb 0.15 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 40.92 3kxs h LEU 100 CO 0.00 1.01 -0.01 -0.07 -0.34 0.00 0.00 178.44 179.03 3kxs h LEU 101 N 0.93 -0.03 -0.96 2.25 3.38 -0.84 -2.42 115.31 117.64 3kxs h LEU 101 Ca 0.19 -0.45 0.23 0.00 0.09 0.00 0.00 57.88 57.94 3kxs h LEU 101 Cb 0.44 0.01 -0.12 0.00 0.09 0.00 0.00 40.66 41.08 3kxs h LEU 101 CO 0.01 0.44 0.51 -0.25 0.09 0.00 0.00 178.44 179.24 3kxs h TRP 102 N -0.49 0.87 0.56 1.13 7.01 -0.99 -0.43 115.95 123.59 3kxs h TRP 102 Ca -0.00 0.04 -0.03 0.00 2.11 0.00 0.00 58.89 61.01 3kxs h TRP 102 Cb 0.47 -0.23 0.01 0.00 -2.10 0.00 0.00 29.16 27.30 3kxs h TRP 102 CO 0.08 0.03 -0.27 0.35 -2.79 0.00 0.00 178.44 175.84 3kxs h PHE 103 N 0.51 -0.69 -0.72 2.65 3.57 -0.82 0.22 116.94 121.67 3kxs h PHE 103 Ca 0.61 -0.02 -0.04 0.00 3.53 0.00 0.00 57.97 62.05 3kxs h PHE 103 Cb 1.14 0.23 -0.03 0.00 2.79 0.00 0.00 35.95 40.08 3kxs h PHE 103 CO -0.06 -0.36 0.29 0.45 -2.23 0.00 0.00 178.31 176.40 3kxs h HIS 104 N -1.00 1.07 -0.32 0.41 3.86 -1.23 0.20 115.15 118.14 3kxs h HIS 104 Ca -0.08 -0.07 -0.06 0.00 -1.16 0.00 0.00 60.37 59.00 3kxs h HIS 104 Cb 0.64 -0.32 -0.01 0.00 1.06 0.00 0.00 27.41 28.78 3kxs h HIS 104 CO 0.00 0.81 -0.04 0.82 0.86 0.00 0.00 177.93 180.39 3kxs h ILE 105 N 1.04 1.27 -0.66 2.45 2.04 -1.01 -1.35 117.51 121.28 3kxs h ILE 105 Ca 0.24 -1.04 -0.03 0.00 1.00 0.00 0.00 64.86 65.03 3kxs h ILE 105 Cb 0.19 1.30 -0.03 0.00 -0.74 0.00 0.00 36.82 37.54 3kxs h ILE 105 CO -0.02 0.34 0.31 0.28 0.00 0.00 0.00 178.15 179.05 3kxs h SER 106 N 0.38 0.85 -0.91 1.72 0.02 -0.26 -1.55 113.55 113.81 3kxs h SER 106 Ca 0.09 -0.09 -0.01 0.00 -0.84 0.00 0.00 61.79 60.93 3kxs h SER 106 Cb 0.51 -0.22 -0.04 0.00 0.14 0.00 0.00 62.40 62.79 3kxs h SER 106 CO 0.02 0.73 0.51 0.00 -1.14 0.00 0.00 176.83 176.96 3kxs h LEU 108 N 1.26 0.96 0.05 0.00 3.38 -0.84 0.17 115.31 120.29 3kxs h LEU 108 Ca 0.32 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 3kxs h LEU 108 Cb 0.00 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.50 3kxs h LEU 108 CO -0.05 0.98 -0.02 0.74 0.09 0.00 0.00 178.44 180.17 3kxs h THR 109 N 0.93 1.14 0.00 0.22 2.02 -0.74 -3.38 112.91 113.11 3kxs h THR 109 Ca 0.18 -1.65 0.00 0.00 0.77 0.00 0.00 66.41 65.71 3kxs h THR 109 Cb 0.46 2.08 0.00 0.00 -1.74 0.00 0.00 68.15 68.94 3kxs h THR 109 CO 0.02 0.36 -1.02 0.49 0.37 0.00 0.00 175.52 175.74 3kxs n PHE 110 N -4.75 0.54 0.00 3.16 3.01 0.49 -5.03 117.46 114.88 3kxs n PHE 110 Ca -0.07 0.16 0.00 0.00 1.01 0.00 0.00 57.45 58.54 3kxs n PHE 110 Cb 0.31 -0.66 0.00 0.00 -0.01 0.00 0.00 39.48 39.12 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 1.29 1.51 0.31 1.37 0.00 0.60 -4.59 105.19 105.67 3kxs n GLY 111 Ca 0.01 -1.57 -0.04 0.00 0.00 0.00 0.00 46.02 44.42 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 1.06 -0.64 1.61 2.43 -1.87 -2.76 114.38 114.21 3kxs h ARG 112 Ca 0.00 -0.08 -0.02 0.00 -0.81 0.00 0.00 59.98 59.07 3kxs h ARG 112 Cb 0.00 -0.23 -0.03 0.00 -0.42 0.00 0.00 29.97 29.29 3kxs h ARG 112 CO 0.00 0.73 0.33 0.93 -1.51 0.00 0.00 179.97 180.44 3kxs h GLU 113 N 1.08 0.91 -0.66 0.20 4.39 -1.92 -1.19 114.58 117.38 3kxs h GLU 113 Ca 0.29 -0.12 -0.01 0.00 0.34 0.00 0.00 59.36 59.86 3kxs h GLU 113 Cb -0.08 -0.17 -0.03 0.00 -0.10 0.00 0.00 28.75 28.36 3kxs h GLU 113 CO -0.06 0.71 0.37 1.15 -1.16 0.00 0.00 179.01 180.02 3kxs h THR 114 N 0.88 1.20 -0.13 1.13 2.02 -1.76 -0.27 112.91 115.97 3kxs h THR 114 Ca 0.22 -0.47 -0.17 0.00 0.77 0.00 0.00 66.41 66.76 3kxs h THR 114 Cb 0.08 0.29 0.01 0.00 -1.74 0.00 0.00 68.15 66.79 3kxs h THR 114 CO -0.03 0.21 -0.59 0.58 0.37 0.00 0.00 175.52 176.06 3kxs h VAL 115 N 0.92 1.33 -0.53 3.16 2.07 -1.17 -2.10 116.25 119.93 3kxs h VAL 115 Ca 0.24 -1.86 -0.04 0.00 0.82 0.00 0.00 66.70 65.85 3kxs h VAL 115 Cb 0.00 2.10 -0.02 0.00 -1.52 0.00 0.00 31.29 31.85 3kxs h VAL 115 CO -0.04 0.57 0.16 -0.07 0.02 0.00 0.00 177.57 178.21 3kxs h LEU 116 N 0.27 0.78 -0.45 2.57 3.38 -1.06 0.36 115.31 121.16 3kxs h LEU 116 Ca -0.04 -0.21 0.05 0.00 0.09 0.00 0.00 57.88 57.77 3kxs h LEU 116 Cb 1.23 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.72 3kxs h LEU 116 CO 0.12 0.78 0.19 -0.33 0.09 0.00 0.00 178.44 179.30 3kxs h GLU 117 N 0.74 0.37 -0.73 1.13 5.08 -1.09 -1.18 114.58 118.90 3kxs h GLU 117 Ca 0.17 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.49 3kxs h GLU 117 Cb 0.29 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.42 3kxs h GLU 117 CO -0.00 0.25 0.38 -0.92 -1.00 0.00 0.00 179.01 177.71 3kxs h TYR 118 N 0.39 1.02 -0.51 4.33 5.03 -0.82 0.07 116.97 126.47 3kxs h TYR 118 Ca 0.21 -0.04 -0.06 0.00 2.58 0.00 0.00 58.73 61.42 3kxs h TYR 118 Cb 0.16 -0.32 -0.02 0.00 1.55 0.00 0.00 36.73 38.10 3kxs h TYR 118 CO -0.13 0.74 0.09 -0.07 -1.32 0.00 0.00 178.16 177.46 3kxs h LEU 119 N 1.01 0.80 -0.33 2.82 3.38 -0.65 0.31 115.31 122.65 3kxs h LEU 119 Ca 0.25 -0.26 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 3kxs h LEU 119 Cb 0.07 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 3kxs h LEU 119 CO -0.04 0.86 0.11 0.58 0.09 0.00 0.00 178.44 180.04 3kxs h VAL 120 N 0.72 1.20 -0.66 1.22 2.07 -1.05 0.67 116.25 120.42 3kxs h VAL 120 Ca 0.16 -0.66 0.03 0.00 0.82 0.00 0.00 66.70 67.04 3kxs h VAL 120 Cb 0.39 1.01 -0.04 0.00 -1.52 0.00 0.00 31.29 31.13 3kxs h VAL 120 CO 0.01 0.23 0.41 0.28 0.02 0.00 0.00 177.57 178.52 3kxs h SER 121 N 0.39 0.67 -0.23 0.57 0.02 -0.49 -1.21 113.55 113.27 3kxs h SER 121 Ca 0.11 0.00 -0.19 0.00 -0.84 0.00 0.00 61.79 60.87 3kxs h SER 121 Cb 0.24 -0.14 0.00 0.00 0.14 0.00 0.00 62.40 62.64 3kxs h SER 121 CO -0.00 0.47 -0.60 0.15 -1.14 0.00 0.00 176.83 175.70 3kxs h PHE 122 N 0.81 1.07 -0.76 3.45 3.04 -0.22 -1.50 116.94 122.83 3kxs h PHE 122 Ca 0.26 -0.40 0.05 0.00 3.98 0.00 0.00 57.97 61.86 3kxs h PHE 122 Cb 0.02 -0.19 -0.04 0.00 2.56 0.00 0.00 35.95 38.29 3kxs h PHE 122 CO -0.05 1.23 0.50 0.78 -2.02 0.00 0.00 178.31 178.75 3kxs h GLY 123 N 0.69 1.05 1.43 2.40 0.00 -0.40 0.11 103.07 108.35 3kxs h GLY 123 Ca -0.00 -0.35 -0.29 0.00 0.00 0.00 0.00 47.33 46.69 3kxs h GLY 123 CO 0.13 0.29 -1.27 -0.39 0.00 0.00 0.00 176.54 175.30 3kxs h VAL 124 N 0.88 1.38 0.15 4.60 -1.51 -0.96 -3.11 116.25 117.68 3kxs h VAL 124 Ca 0.31 -2.74 -0.00 0.00 -1.23 0.00 0.00 66.70 63.04 3kxs h VAL 124 Cb 0.13 2.84 -0.01 0.00 -2.13 0.00 0.00 31.29 32.12 3kxs h VAL 124 CO -0.10 0.82 -0.15 -0.25 -1.23 0.00 0.00 177.57 176.66 3kxs h TRP 125 N 0.16 -0.40 -0.90 5.19 7.01 -1.03 -2.28 115.95 123.71 3kxs h TRP 125 Ca -0.17 0.00 0.26 0.00 2.11 0.00 0.00 58.89 61.09 3kxs h TRP 125 Cb 1.96 0.16 -0.04 0.00 -2.10 0.00 0.00 29.16 29.14 3kxs h TRP 125 CO 0.09 -0.20 0.79 0.97 -2.79 0.00 0.00 178.44 177.31 3kxs h ILE 126 N -0.30 0.31 -0.02 2.65 6.09 -0.90 0.26 117.51 125.59 3kxs h ILE 126 Ca -0.02 0.00 0.00 0.00 -1.37 0.00 0.00 64.86 63.47 3kxs h ILE 126 Cb 0.25 0.41 0.00 0.00 0.47 0.00 0.00 36.82 37.95 3kxs h ILE 126 CO -0.02 0.00 -0.14 -1.14 -3.07 0.00 0.00 178.15 173.79 3kxs n ARG 127 N -3.82 1.80 -2.92 2.19 0.63 -1.09 -4.84 116.66 108.61 3kxs n ARG 127 Ca 0.19 -1.39 -0.41 0.00 -0.92 0.00 0.00 57.85 55.33 3kxs n ARG 127 Cb 1.09 -1.47 -0.04 0.00 0.45 0.00 0.00 32.46 32.49 3kxs n ARG 127 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 3kxs s THR 128 N -2.16 4.92 0.65 5.15 2.01 0.91 -5.01 115.64 122.11 3kxs s THR 128 Ca 0.27 1.69 -0.18 0.00 0.31 0.00 0.00 61.69 63.79 3kxs s THR 128 Cb 0.20 -4.15 -0.01 0.00 0.01 0.00 0.00 72.50 68.55 3kxs s THR 128 CO 0.39 0.24 1.26 -2.16 -0.69 0.00 0.00 174.62 173.67 3kxs s PRO 129 N 0.69 2.58 0.28 4.92 0.04 -1.26 -4.79 135.00 137.46 3kxs s PRO 129 Ca 0.43 1.97 -0.03 0.00 0.04 0.00 0.00 61.00 63.41 3kxs s PRO 129 Cb -0.19 -1.86 0.60 0.00 0.04 0.00 0.00 34.50 33.09 3kxs s PRO 129 CO 0.22 -1.55 1.60 -1.35 0.04 0.00 0.00 177.00 175.96 3kxs h PRO 130 N 0.50 0.05 -0.16 0.56 0.11 -1.94 -2.71 132.00 128.41 3kxs h PRO 130 Ca -0.50 -0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.63 3kxs h PRO 130 Cb 1.32 -0.01 -0.04 0.00 0.11 0.00 0.00 31.00 32.38 3kxs h PRO 130 CO 0.53 0.04 -0.34 0.00 -0.21 0.00 0.00 178.00 178.01 3kxs h ALA 131 N 1.87 -0.67 -3.00 -0.75 0.00 -2.01 -3.39 119.26 111.31 3kxs h ALA 131 Ca 0.51 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.40 3kxs h ALA 131 Cb 0.98 0.90 0.00 0.00 0.00 0.00 0.00 17.79 19.67 3kxs h ALA 131 CO -0.82 -0.81 0.00 0.00 0.00 0.00 0.00 179.25 177.62 3kxs n ALA 132 N -2.89 0.00 -2.30 0.00 0.00 -1.02 -4.91 120.51 109.39 3kxs n ALA 132 Ca -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.40 3kxs n ALA 132 Cb 0.23 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.67 3kxs n ALA 132 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kxs n ARG 133 N 0.00 -2.59 -0.84 0.00 0.63 -1.25 -4.89 116.66 107.71 3kxs n ARG 133 Ca 0.00 2.19 -0.22 0.00 -0.92 0.00 0.00 57.85 58.90 3kxs n ARG 133 Cb 0.00 -3.93 0.04 0.00 0.45 0.00 0.00 32.46 29.02 3kxs n ARG 133 CO 0.00 0.00 0.00 -2.30 -2.51 0.00 0.00 177.63 172.82 3kxs n PRO 134 N 0.66 -0.33 0.07 -0.14 -0.02 -1.26 -4.86 135.00 129.12 3kxs n PRO 134 Ca -0.08 -0.10 -0.03 0.00 -2.02 0.00 0.00 63.50 61.28 3kxs n PRO 134 Cb 0.12 -1.09 -0.07 0.00 -0.02 0.00 0.00 33.50 32.44 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 -1.60 0.00 -4.66 0.52 0.14 -1.97 -3.42 132.00 121.01 3kxs h PRO 135 Ca -0.24 0.00 -0.71 0.00 0.14 0.00 0.00 66.00 65.19 3kxs h PRO 135 Cb 0.82 0.00 -0.20 0.00 0.14 0.00 0.00 31.00 31.76 3kxs h PRO 135 CO 0.14 0.63 -0.15 -0.80 0.14 0.00 0.00 178.00 177.96 3kxs s ASN 136 N -6.35 6.19 1.01 1.44 0.01 -1.26 -5.06 114.94 110.90 3kxs s ASN 136 Ca 0.00 -1.07 -0.12 0.00 -0.71 0.00 0.00 52.86 50.96 3kxs s ASN 136 Cb 0.09 -2.24 0.16 0.00 0.41 0.00 0.00 41.25 39.67 3kxs s ASN 136 CO 0.80 -0.75 0.87 0.00 -1.51 0.00 0.00 177.10 176.50 3kxs n ALA 137 N 5.69 -1.98 -0.86 0.60 0.00 -1.26 -4.94 120.51 117.75 3kxs n ALA 137 Ca -0.09 -0.78 -0.31 0.00 0.00 0.00 0.00 53.44 52.25 3kxs n ALA 137 Cb 0.45 -2.01 0.14 0.00 0.00 0.00 0.00 19.45 18.03 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 -4.27 1.37 0.01 0.00 0.04 -1.26 -5.02 135.00 125.87 3kxs s PRO 138 Ca 0.64 1.46 0.02 0.00 0.04 0.00 0.00 61.00 63.16 3kxs s PRO 138 Cb -0.22 -1.77 -0.04 0.00 0.04 0.00 0.00 34.50 32.51 3kxs s PRO 138 CO 0.62 -2.35 -0.00 0.42 0.04 0.00 0.00 177.00 175.73 3kxs s ILE 139 N -2.69 4.13 -0.26 0.56 1.01 -1.26 -5.01 121.20 117.67 3kxs s ILE 139 Ca 0.66 -0.64 -0.06 0.00 0.00 0.00 0.00 60.65 60.60 3kxs s ILE 139 Cb -0.22 -2.85 -0.01 0.00 0.01 0.00 0.00 42.46 39.39 3kxs s ILE 139 CO 0.57 0.36 0.04 -0.22 0.00 0.00 0.00 174.94 175.69 3kxs s LEU 140 N -1.62 3.43 0.05 2.97 2.96 -1.26 -4.90 118.68 120.31 3kxs s LEU 140 Ca 0.20 -0.41 -0.18 0.00 -0.22 0.00 0.00 54.13 53.52 3kxs s LEU 140 Cb -0.12 -1.86 0.04 0.00 0.50 0.00 0.00 46.19 44.75 3kxs s LEU 140 CO 0.11 -0.08 0.42 -0.55 -1.32 0.00 0.00 176.35 174.93 3kxs s SER 141 N 1.55 -0.29 0.44 3.68 0.15 -1.26 -4.96 113.70 113.01 3kxs s SER 141 Ca 0.05 -0.01 0.25 0.00 0.70 0.00 0.00 55.95 56.94 3kxs s SER 141 Cb -0.16 0.43 0.75 0.00 -1.71 0.00 0.00 66.02 65.34 3kxs s SER 141 CO 0.02 -0.68 1.75 0.71 1.20 0.00 0.00 173.24 176.24 3kxs h THR 142 N 2.96 0.31 0.00 6.45 1.35 -1.96 -3.50 112.91 118.53 3kxs h THR 142 Ca -0.31 -1.10 0.00 0.00 -0.55 0.00 0.00 66.41 64.44 3kxs h THR 142 Cb 1.21 1.86 0.00 0.00 -1.73 0.00 0.00 68.15 69.49 3kxs h THR 142 CO 0.44 0.15 0.00 -0.11 -0.25 0.00 0.00 175.52 175.74